REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v67_1_D 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 AIYCRDNGLL LHIHRAMHAV IDRQRNHGIH DATA SEQUENCE FRVLAKALRM SGGDHLHSGT VVGKLEGERE VILGFVDLMR 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 0.000 177.620 177.584 0.060 0.000 1.274 11 A CA 0.000 52.058 52.037 0.035 0.000 0.836 11 A CB 0.000 19.016 19.000 0.027 0.000 0.831 12 G N -0.206 108.631 108.800 0.062 0.000 2.580 12 G HA2 0.543 4.503 3.960 0.000 0.000 0.278 12 G HA3 0.543 4.503 3.960 0.000 0.000 0.278 12 G C -0.322 174.676 174.900 0.162 0.000 1.212 12 G CA -0.434 44.725 45.100 0.099 0.000 0.939 12 G HN 1.370 nan 8.290 nan 0.000 0.513 13 F N 0.800 120.774 119.950 0.039 0.000 2.472 13 F HA 0.433 4.960 4.527 0.000 0.000 0.364 13 F C 0.439 176.256 175.800 0.028 0.000 1.090 13 F CA -0.881 57.152 58.000 0.055 0.000 1.188 13 F CB 0.812 39.874 39.000 0.103 0.000 1.105 13 F HN 0.176 nan 8.300 nan 0.000 0.536 14 K N 6.332 126.511 120.400 -0.369 0.000 2.425 14 K HA 0.622 4.942 4.320 0.000 0.000 0.259 14 K C -0.746 175.448 176.600 -0.677 0.000 0.978 14 K CA -0.660 55.317 56.287 -0.516 0.000 0.883 14 K CB 1.075 33.448 32.500 -0.212 0.000 1.110 14 K HN 0.808 nan 8.250 nan 0.000 0.436 15 A N 2.635 124.893 122.820 -0.937 0.000 2.445 15 A HA 0.603 4.923 4.320 0.000 0.000 0.242 15 A C 0.455 177.902 177.584 -0.228 0.000 1.075 15 A CA 0.861 52.587 52.037 -0.518 0.000 0.777 15 A CB 0.130 18.921 19.000 -0.347 0.000 1.013 15 A HN 0.979 nan 8.150 nan 0.000 0.493 16 G N -0.802 107.918 108.800 -0.133 0.000 2.355 16 G HA2 0.338 4.298 3.960 0.000 0.000 0.619 16 G HA3 0.338 4.298 3.960 0.000 0.000 0.619 16 G C -0.975 173.860 174.900 -0.107 0.000 1.337 16 G CA -0.428 44.613 45.100 -0.099 0.000 0.993 16 G HN 1.406 nan 8.290 nan 0.000 0.599 17 V N 1.405 121.282 119.914 -0.062 0.000 2.509 17 V HA 0.661 4.781 4.120 0.000 0.000 0.284 17 V C 0.648 176.708 176.094 -0.056 0.000 1.047 17 V CA 0.516 62.783 62.300 -0.054 0.000 0.952 17 V CB 1.118 32.977 31.823 0.060 0.000 0.988 17 V HN 1.061 nan 8.190 nan 0.000 0.469 18 K N 1.858 122.204 120.400 -0.090 0.000 2.466 18 K HA 0.633 4.953 4.320 0.000 0.000 0.260 18 K C -1.421 175.114 176.600 -0.108 0.000 1.011 18 K CA -1.115 55.130 56.287 -0.069 0.000 0.871 18 K CB 1.548 34.020 32.500 -0.046 0.000 1.404 18 K HN 0.317 nan 8.250 nan 0.000 0.450 19 D N 0.851 121.222 120.400 -0.050 0.000 2.443 19 D HA 0.024 4.664 4.640 0.000 0.000 0.239 19 D C 0.535 176.843 176.300 0.014 0.000 1.136 19 D CA 0.190 54.176 54.000 -0.023 0.000 0.879 19 D CB 0.222 41.041 40.800 0.031 0.000 1.195 19 D HN 0.454 nan 8.370 nan 0.000 0.443 20 Y N 1.334 121.685 120.300 0.086 0.000 2.256 20 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 20 Y C 2.407 178.426 175.900 0.198 0.000 1.155 20 Y CA 1.195 59.382 58.100 0.145 0.000 1.203 20 Y CB -0.234 38.246 38.460 0.034 0.000 0.980 20 Y HN 0.458 nan 8.280 nan 0.000 0.530 21 R N 0.474 121.134 120.500 0.267 0.000 2.193 21 R HA -0.129 4.211 4.340 0.000 0.000 0.229 21 R C 1.661 178.078 176.300 0.196 0.000 1.110 21 R CA 1.529 57.764 56.100 0.226 0.000 0.988 21 R CB -1.087 29.285 30.300 0.120 0.000 0.871 21 R HN 0.362 nan 8.270 nan 0.000 0.458 22 L N 0.893 122.197 121.223 0.136 0.000 2.265 22 L HA -0.076 4.264 4.340 0.000 0.000 0.215 22 L C 1.433 178.317 176.870 0.024 0.000 1.117 22 L CA 1.452 56.335 54.840 0.073 0.000 0.782 22 L CB -0.191 41.894 42.059 0.043 0.000 0.914 22 L HN 0.321 nan 8.230 nan 0.000 0.441 23 T N -3.373 111.191 114.554 0.017 0.000 2.987 23 T HA 0.062 4.412 4.350 0.000 0.000 0.248 23 T C 0.931 175.414 174.700 -0.362 0.000 0.997 23 T CA 0.194 62.152 62.100 -0.237 0.000 1.013 23 T CB 0.156 68.767 68.868 -0.428 0.000 1.077 23 T HN 0.114 nan 8.240 nan 0.000 0.483 24 Y N -0.239 120.104 120.300 0.071 0.000 2.481 24 Y HA 0.429 4.979 4.550 0.000 0.000 0.247 24 Y C -0.053 175.897 175.900 0.083 0.000 1.151 24 Y CA -1.173 56.951 58.100 0.039 0.000 1.238 24 Y CB 0.500 38.977 38.460 0.029 0.000 1.179 24 Y HN 0.171 nan 8.280 nan 0.000 0.524 25 Y N 2.259 122.607 120.300 0.081 0.000 2.417 25 Y HA 0.415 4.965 4.550 0.000 0.000 0.336 25 Y C 0.011 175.929 175.900 0.030 0.000 0.961 25 Y CA -1.508 56.619 58.100 0.044 0.000 1.215 25 Y CB 0.688 39.169 38.460 0.035 0.000 1.120 25 Y HN 0.042 nan 8.280 nan 0.000 0.499 26 T N 5.470 119.841 114.554 -0.304 0.000 3.401 26 T HA 0.276 4.626 4.350 0.000 0.000 0.341 26 T C -2.334 172.218 174.700 -0.246 0.000 1.674 26 T CA -1.799 60.151 62.100 -0.250 0.000 1.600 26 T CB 0.998 69.796 68.868 -0.116 0.000 0.974 26 T HN 0.463 nan 8.240 nan 0.000 0.672 27 P HA 0.054 nan 4.420 nan 0.000 0.230 27 P C 0.222 177.489 177.300 -0.055 0.000 1.158 27 P CA 0.678 63.606 63.100 -0.286 0.000 0.769 27 P CB 0.255 31.722 31.700 -0.388 0.000 0.807 28 D N -1.901 118.473 120.400 -0.042 0.000 2.369 28 D HA 0.008 4.648 4.640 0.000 0.000 0.211 28 D C 0.372 176.694 176.300 0.036 0.000 1.077 28 D CA -0.307 53.692 54.000 -0.002 0.000 0.842 28 D CB -0.415 40.373 40.800 -0.019 0.000 0.947 28 D HN 0.193 nan 8.370 nan 0.000 0.509 29 Y N 1.765 122.030 120.300 -0.058 0.000 2.526 29 Y HA 0.131 4.681 4.550 0.000 0.000 0.330 29 Y C -0.168 175.668 175.900 -0.108 0.000 1.156 29 Y CA -0.156 57.898 58.100 -0.076 0.000 1.419 29 Y CB 0.640 39.060 38.460 -0.066 0.000 1.250 29 Y HN -0.340 nan 8.280 nan 0.000 0.540 30 V N 8.655 128.147 119.914 -0.703 0.000 2.348 30 V HA 0.203 4.323 4.120 0.000 0.000 0.270 30 V C -0.280 175.185 176.094 -1.048 0.000 1.037 30 V CA -0.770 61.143 62.300 -0.645 0.000 0.872 30 V CB 0.733 32.330 31.823 -0.377 0.000 1.002 30 V HN 0.750 nan 8.190 nan 0.000 0.464 31 V N 4.466 123.901 119.914 -0.798 0.000 2.872 31 V HA 0.387 4.507 4.120 0.000 0.000 0.307 31 V C 0.473 176.342 176.094 -0.375 0.000 1.072 31 V CA -0.469 61.462 62.300 -0.616 0.000 1.148 31 V CB 0.177 31.716 31.823 -0.472 0.000 0.954 31 V HN 0.830 nan 8.190 nan 0.000 0.490 32 R N 2.660 123.033 120.500 -0.211 0.000 2.500 32 R HA 0.314 4.654 4.340 0.000 0.000 0.275 32 R C 0.264 176.515 176.300 -0.081 0.000 1.051 32 R CA -0.563 55.465 56.100 -0.119 0.000 1.088 32 R CB 0.699 30.974 30.300 -0.041 0.000 1.063 32 R HN 0.772 nan 8.270 nan 0.000 0.511 33 D N 0.477 120.840 120.400 -0.063 0.000 2.371 33 D HA -0.088 4.552 4.640 0.000 0.000 0.221 33 D C 1.393 177.677 176.300 -0.026 0.000 0.986 33 D CA 1.288 55.262 54.000 -0.044 0.000 0.899 33 D CB 0.155 40.937 40.800 -0.030 0.000 0.902 33 D HN 0.627 nan 8.370 nan 0.000 0.530 34 T N -2.822 111.726 114.554 -0.010 0.000 3.040 34 T HA 0.038 4.388 4.350 0.000 0.000 0.250 34 T C 0.509 175.220 174.700 0.019 0.000 1.058 34 T CA -0.505 61.604 62.100 0.015 0.000 0.988 34 T CB 0.380 69.269 68.868 0.035 0.000 0.993 34 T HN -0.241 nan 8.240 nan 0.000 0.519 35 D N 1.842 122.250 120.400 0.012 0.000 2.382 35 D HA 0.313 4.953 4.640 0.000 0.000 0.245 35 D C -0.144 176.151 176.300 -0.009 0.000 1.120 35 D CA -0.418 53.609 54.000 0.045 0.000 0.890 35 D CB 0.690 41.525 40.800 0.059 0.000 1.201 35 D HN 0.184 nan 8.370 nan 0.000 0.433 36 I N 2.330 122.917 120.570 0.029 0.000 2.416 36 I HA 0.106 4.276 4.170 0.000 0.000 0.288 36 I C 0.203 176.350 176.117 0.050 0.000 1.051 36 I CA -0.034 61.220 61.300 -0.076 0.000 1.375 36 I CB 0.359 38.188 38.000 -0.284 0.000 1.407 36 I HN 0.065 nan 8.210 nan 0.000 0.516 37 L N 6.022 127.141 121.223 -0.173 0.000 2.334 37 L HA 0.886 5.226 4.340 0.000 0.000 0.276 37 L C -0.046 176.685 176.870 -0.232 0.000 1.014 37 L CA -0.791 53.936 54.840 -0.188 0.000 0.815 37 L CB 1.577 43.307 42.059 -0.549 0.000 1.268 37 L HN 0.670 nan 8.230 nan 0.000 0.428 38 A N 1.871 124.766 122.820 0.124 0.000 2.386 38 A HA 0.885 5.205 4.320 0.000 0.000 0.311 38 A C -0.806 176.876 177.584 0.162 0.000 1.068 38 A CA -0.546 51.527 52.037 0.061 0.000 0.743 38 A CB 1.780 20.784 19.000 0.008 0.000 1.258 38 A HN 0.749 nan 8.150 nan 0.000 0.429 39 A N 1.683 124.466 122.820 -0.061 0.000 2.285 39 A HA 0.722 5.042 4.320 0.000 0.000 0.310 39 A C -1.223 176.028 177.584 -0.554 0.000 1.266 39 A CA -0.284 51.515 52.037 -0.398 0.000 0.832 39 A CB -0.101 18.534 19.000 -0.608 0.000 1.163 39 A HN 0.622 nan 8.150 nan 0.000 0.499 40 F N 1.544 121.305 119.950 -0.315 0.000 2.427 40 F HA 0.456 4.983 4.527 0.000 0.000 0.346 40 F C 0.966 176.621 175.800 -0.242 0.000 1.120 40 F CA -0.326 57.525 58.000 -0.249 0.000 1.033 40 F CB 1.601 40.463 39.000 -0.230 0.000 1.126 40 F HN 0.601 nan 8.300 nan 0.000 0.462 41 R N 5.323 125.814 120.500 -0.016 0.000 2.242 41 R HA 0.380 4.720 4.340 0.000 0.000 0.334 41 R C -0.815 175.500 176.300 0.024 0.000 1.071 41 R CA -0.195 55.905 56.100 0.000 0.000 0.922 41 R CB 0.426 30.729 30.300 0.005 0.000 1.023 41 R HN 0.823 nan 8.270 nan 0.000 0.458 42 M N 3.818 123.440 119.600 0.037 0.000 2.294 42 M HA 0.288 4.769 4.480 0.000 0.000 0.335 42 M C -1.181 175.171 176.300 0.087 0.000 1.079 42 M CA -0.285 55.025 55.300 0.016 0.000 0.982 42 M CB 2.123 34.709 32.600 -0.022 0.000 1.651 42 M HN 0.428 nan 8.290 nan 0.000 0.437 43 T N 6.181 120.771 114.554 0.060 0.000 2.963 43 T HA 0.457 4.807 4.350 0.000 0.000 0.343 43 T C -2.644 172.097 174.700 0.068 0.000 1.146 43 T CA -1.172 60.979 62.100 0.086 0.000 1.016 43 T CB 0.599 69.509 68.868 0.070 0.000 1.046 43 T HN 0.430 nan 8.240 nan 0.000 0.496 44 P HA 0.161 nan 4.420 nan 0.000 0.272 44 P C 0.129 177.455 177.300 0.043 0.000 1.230 44 P CA -0.622 62.499 63.100 0.035 0.000 0.788 44 P CB 0.589 32.294 31.700 0.010 0.000 0.949 45 Q N 1.788 121.606 119.800 0.028 0.000 2.421 45 Q HA 0.168 4.508 4.340 0.000 0.000 0.255 45 Q C -1.995 174.022 176.000 0.028 0.000 1.013 45 Q CA -1.368 54.453 55.803 0.029 0.000 0.895 45 Q CB -0.734 28.020 28.738 0.027 0.000 1.271 45 Q HN 0.323 nan 8.270 nan 0.000 0.460 46 P HA -0.027 nan 4.420 nan 0.000 0.262 46 P C 0.499 177.810 177.300 0.018 0.000 1.182 46 P CA 1.060 64.175 63.100 0.025 0.000 0.761 46 P CB 0.235 31.947 31.700 0.021 0.000 0.795 47 G N 1.377 110.186 108.800 0.015 0.000 2.176 47 G HA2 -0.199 3.761 3.960 0.000 0.000 0.253 47 G HA3 -0.199 3.761 3.960 0.000 0.000 0.253 47 G C -0.067 174.834 174.900 0.002 0.000 0.979 47 G CA -0.161 44.944 45.100 0.009 0.000 0.641 47 G HN 0.528 nan 8.290 nan 0.000 0.530 48 V N 2.586 122.498 119.914 -0.003 0.000 2.333 48 V HA 0.453 4.573 4.120 0.000 0.000 0.274 48 V C -1.549 174.509 176.094 -0.060 0.000 1.028 48 V CA -1.588 60.700 62.300 -0.019 0.000 0.851 48 V CB 1.381 33.198 31.823 -0.010 0.000 1.000 48 V HN 0.135 nan 8.190 nan 0.000 0.456 49 P HA 0.174 nan 4.420 nan 0.000 0.269 49 P C -2.073 175.080 177.300 -0.244 0.000 1.209 49 P CA -1.232 61.780 63.100 -0.146 0.000 0.776 49 P CB 0.193 31.815 31.700 -0.131 0.000 0.876 50 P HA -0.169 nan 4.420 nan 0.000 0.218 50 P C 1.052 178.072 177.300 -0.467 0.000 1.148 50 P CA 1.435 64.181 63.100 -0.590 0.000 0.822 50 P CB 0.082 31.123 31.700 -1.099 0.000 0.784 51 E N -0.389 119.520 120.200 -0.485 0.000 2.077 51 E HA -0.204 4.146 4.350 0.000 0.000 0.193 51 E C 2.025 178.372 176.600 -0.421 0.000 0.989 51 E CA 1.150 57.142 56.400 -0.680 0.000 0.800 51 E CB -0.617 28.593 29.700 -0.816 0.000 0.746 51 E HN 0.259 nan 8.360 nan 0.000 0.452 52 E N -0.184 119.866 120.200 -0.250 0.000 2.152 52 E HA -0.100 4.250 4.350 0.000 0.000 0.192 52 E C 1.795 178.323 176.600 -0.120 0.000 0.983 52 E CA 0.761 57.100 56.400 -0.102 0.000 0.818 52 E CB -0.428 29.252 29.700 -0.034 0.000 0.758 52 E HN 0.276 nan 8.360 nan 0.000 0.467 53 C N -0.505 118.683 119.300 -0.186 0.000 2.446 53 C HA 0.120 4.580 4.460 0.000 0.000 0.277 53 C C 2.633 177.450 174.990 -0.288 0.000 1.275 53 C CA 1.260 60.148 59.018 -0.217 0.000 1.727 53 C CB -1.299 26.323 27.740 -0.195 0.000 2.010 53 C HN 0.648 nan 8.230 nan 0.000 0.486 54 G N -0.129 108.511 108.800 -0.267 0.000 2.402 54 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 54 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 54 G C 1.942 176.713 174.900 -0.215 0.000 1.162 54 G CA 1.007 45.964 45.100 -0.238 0.000 0.777 54 G HN 0.684 nan 8.290 nan 0.000 0.539 55 A N 1.192 123.923 122.820 -0.148 0.000 1.933 55 A HA 0.261 4.581 4.320 0.000 0.000 0.218 55 A C 2.801 180.196 177.584 -0.316 0.000 1.175 55 A CA 2.209 54.215 52.037 -0.053 0.000 0.628 55 A CB -0.736 18.335 19.000 0.119 0.000 0.814 55 A HN 0.749 nan 8.150 nan 0.000 0.444 56 A N -0.541 121.959 122.820 -0.534 0.000 1.902 56 A HA -0.007 4.313 4.320 0.000 0.000 0.217 56 A C 2.223 179.206 177.584 -1.001 0.000 1.181 56 A CA 1.787 53.128 52.037 -1.160 0.000 0.623 56 A CB -0.936 17.495 19.000 -0.948 0.000 0.818 56 A HN 0.394 nan 8.150 nan 0.000 0.443 57 V N -0.136 119.334 119.914 -0.741 0.000 2.343 57 V HA -0.253 3.867 4.120 0.000 0.000 0.247 57 V C 3.046 178.823 176.094 -0.529 0.000 1.051 57 V CA 1.965 63.834 62.300 -0.720 0.000 1.036 57 V CB -1.233 30.107 31.823 -0.806 0.000 0.654 57 V HN 0.620 nan 8.190 nan 0.000 0.451 58 A N -0.101 122.474 122.820 -0.410 0.000 1.902 58 A HA -0.083 4.237 4.320 0.000 0.000 0.217 58 A C 2.423 179.801 177.584 -0.342 0.000 1.181 58 A CA 2.062 53.941 52.037 -0.264 0.000 0.623 58 A CB -0.760 18.163 19.000 -0.128 0.000 0.818 58 A HN 0.556 nan 8.150 nan 0.000 0.443 59 A N -0.423 121.982 122.820 -0.692 0.000 1.858 59 A HA -0.127 4.193 4.320 0.000 0.000 0.216 59 A C 1.856 179.117 177.584 -0.538 0.000 1.190 59 A CA 1.556 52.937 52.037 -1.092 0.000 0.617 59 A CB -0.398 17.818 19.000 -1.307 0.000 0.827 59 A HN 0.451 nan 8.150 nan 0.000 0.443 60 E N 0.337 120.231 120.200 -0.511 0.000 2.502 60 E HA -0.026 4.324 4.350 0.000 0.000 0.194 60 E C 1.389 177.905 176.600 -0.141 0.000 1.062 60 E CA 0.861 57.089 56.400 -0.287 0.000 0.867 60 E CB -0.044 29.395 29.700 -0.435 0.000 0.888 60 E HN 0.704 nan 8.360 nan 0.000 0.510 61 S N -0.839 114.790 115.700 -0.119 0.000 2.568 61 S HA 0.134 4.604 4.470 0.000 0.000 0.232 61 S C 1.361 176.034 174.600 0.122 0.000 0.975 61 S CA 0.267 58.493 58.200 0.043 0.000 0.949 61 S CB 0.292 63.577 63.200 0.142 0.000 0.829 61 S HN 0.138 nan 8.310 nan 0.000 0.479 62 S N 1.338 117.070 115.700 0.053 0.000 4.207 62 S HA 0.175 4.645 4.470 0.000 0.000 0.177 62 S C 1.336 175.954 174.600 0.030 0.000 0.981 62 S CA 0.590 58.840 58.200 0.085 0.000 1.097 62 S CB -0.180 63.127 63.200 0.177 0.000 1.525 62 S HN 0.556 nan 8.310 nan 0.000 0.686 63 T N -1.133 113.452 114.554 0.053 0.000 3.009 63 T HA 0.480 4.831 4.350 0.000 0.000 0.267 63 T C 0.766 175.512 174.700 0.077 0.000 0.942 63 T CA 0.412 62.559 62.100 0.078 0.000 0.883 63 T CB 0.193 69.161 68.868 0.166 0.000 1.192 63 T HN 0.740 nan 8.240 nan 0.000 0.524 64 G N 0.258 109.061 108.800 0.005 0.000 2.434 64 G HA2 0.574 4.534 3.960 0.000 0.000 0.330 64 G HA3 0.574 4.534 3.960 0.000 0.000 0.330 64 G C -0.876 174.068 174.900 0.073 0.000 1.155 64 G CA -0.290 44.836 45.100 0.042 0.000 0.917 64 G HN 0.265 nan 8.290 nan 0.000 0.493 65 T N -0.934 113.695 114.554 0.124 0.000 2.676 65 T HA 0.424 4.774 4.350 0.000 0.000 0.269 65 T C 0.749 175.578 174.700 0.215 0.000 0.952 65 T CA -0.491 61.726 62.100 0.195 0.000 1.040 65 T CB 0.779 69.716 68.868 0.115 0.000 1.352 65 T HN 0.669 nan 8.240 nan 0.000 0.554 66 W N 0.633 122.029 121.300 0.159 0.000 2.678 66 W HA 0.280 4.940 4.660 0.000 0.000 0.256 66 W C 0.328 176.825 176.519 -0.038 0.000 1.280 66 W CA 0.404 57.801 57.345 0.086 0.000 1.345 66 W CB -1.016 28.514 29.460 0.116 0.000 1.118 66 W HN 0.517 nan 8.180 nan 0.000 0.629 67 T N 0.981 115.081 114.554 -0.757 0.000 2.896 67 T HA 0.332 4.682 4.350 0.000 0.000 0.297 67 T C -0.448 174.036 174.700 -0.361 0.000 1.108 67 T CA -0.333 61.350 62.100 -0.695 0.000 1.004 67 T CB 1.854 69.955 68.868 -1.279 0.000 1.159 67 T HN -0.215 nan 8.240 nan 0.000 0.499 68 T N 2.743 117.193 114.554 -0.174 0.000 2.853 68 T HA 0.424 4.774 4.350 0.000 0.000 0.298 68 T C 0.242 175.014 174.700 0.119 0.000 0.978 68 T CA -0.334 61.771 62.100 0.007 0.000 1.152 68 T CB 0.031 68.942 68.868 0.072 0.000 0.914 68 T HN 0.646 nan 8.240 nan 0.000 0.539 69 V N 3.250 123.188 119.914 0.040 0.000 2.547 69 V HA 0.476 4.596 4.120 0.000 0.000 0.299 69 V C 1.203 177.137 176.094 -0.266 0.000 1.040 69 V CA -1.162 61.075 62.300 -0.105 0.000 0.913 69 V CB 1.275 32.953 31.823 -0.242 0.000 0.992 69 V HN 1.043 nan 8.190 nan 0.000 0.449 70 W N 2.567 123.404 121.300 -0.771 0.000 2.425 70 W HA -0.096 4.564 4.660 0.000 0.000 0.277 70 W C 1.455 177.724 176.519 -0.417 0.000 1.231 70 W CA 1.436 58.151 57.345 -1.049 0.000 1.248 70 W CB -1.657 26.881 29.460 -1.537 0.000 1.117 70 W HN 0.750 nan 8.180 nan 0.000 0.568 71 T N -1.001 112.883 114.554 -1.116 0.000 2.977 71 T HA -0.210 4.140 4.350 0.000 0.000 0.271 71 T C 1.122 175.584 174.700 -0.398 0.000 1.105 71 T CA 1.559 63.062 62.100 -0.996 0.000 1.116 71 T CB -0.605 67.603 68.868 -1.100 0.000 0.878 71 T HN -0.077 nan 8.240 nan 0.000 0.509 72 D N 2.097 122.343 120.400 -0.257 0.000 2.158 72 D HA -0.060 4.580 4.640 0.000 0.000 0.197 72 D C 2.352 178.625 176.300 -0.044 0.000 0.995 72 D CA 1.468 55.405 54.000 -0.104 0.000 0.846 72 D CB -0.932 39.845 40.800 -0.037 0.000 0.941 72 D HN 0.602 nan 8.370 nan 0.000 0.456 73 G N 0.153 108.945 108.800 -0.013 0.000 2.471 73 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 73 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 73 G C 1.630 176.554 174.900 0.039 0.000 1.125 73 G CA 0.077 45.203 45.100 0.043 0.000 0.775 73 G HN 0.282 nan 8.290 nan 0.000 0.548 74 L N -0.350 120.878 121.223 0.008 0.000 2.395 74 L HA 0.152 4.492 4.340 0.000 0.000 0.218 74 L C 1.690 178.565 176.870 0.009 0.000 1.130 74 L CA 0.483 55.331 54.840 0.014 0.000 0.826 74 L CB -0.010 42.039 42.059 -0.016 0.000 0.941 74 L HN 0.220 nan 8.230 nan 0.000 0.451 75 T N -2.356 112.201 114.554 0.005 0.000 2.762 75 T HA 0.282 4.632 4.350 0.000 0.000 0.272 75 T C -0.445 174.306 174.700 0.085 0.000 0.982 75 T CA -0.454 61.679 62.100 0.055 0.000 1.013 75 T CB 1.975 70.859 68.868 0.028 0.000 1.309 75 T HN -0.128 nan 8.240 nan 0.000 0.572 76 S N 1.731 117.528 115.700 0.161 0.000 2.528 76 S HA 0.347 4.817 4.470 0.000 0.000 0.303 76 S C 0.931 175.599 174.600 0.112 0.000 1.123 76 S CA -0.707 57.544 58.200 0.085 0.000 1.138 76 S CB 0.205 63.411 63.200 0.010 0.000 0.984 76 S HN 0.571 nan 8.310 nan 0.000 0.474 77 L N 4.345 125.605 121.223 0.061 0.000 2.083 77 L HA -0.008 4.332 4.340 0.000 0.000 0.209 77 L C 1.773 178.627 176.870 -0.026 0.000 1.083 77 L CA 1.923 56.788 54.840 0.042 0.000 0.752 77 L CB -0.478 41.570 42.059 -0.019 0.000 0.899 77 L HN 0.594 nan 8.230 nan 0.000 0.433 78 D N -0.931 119.428 120.400 -0.069 0.000 2.158 78 D HA -0.242 4.398 4.640 0.000 0.000 0.197 78 D C 2.302 178.519 176.300 -0.138 0.000 0.995 78 D CA 1.111 55.048 54.000 -0.105 0.000 0.846 78 D CB -0.106 40.644 40.800 -0.083 0.000 0.941 78 D HN 0.313 nan 8.370 nan 0.000 0.456 79 R N -0.955 119.424 120.500 -0.201 0.000 2.115 79 R HA -0.113 4.227 4.340 0.000 0.000 0.226 79 R C 1.289 177.314 176.300 -0.459 0.000 1.100 79 R CA 1.055 56.910 56.100 -0.407 0.000 0.980 79 R CB 0.066 29.960 30.300 -0.676 0.000 0.875 79 R HN 0.231 nan 8.270 nan 0.000 0.445 80 Y N 0.189 120.467 120.300 -0.037 0.000 2.483 80 Y HA 0.158 4.708 4.550 0.000 0.000 0.258 80 Y C 0.058 175.950 175.900 -0.014 0.000 1.083 80 Y CA -0.340 57.742 58.100 -0.029 0.000 1.283 80 Y CB 0.289 38.731 38.460 -0.030 0.000 1.178 80 Y HN -0.078 nan 8.280 nan 0.000 0.515 81 K N 1.209 121.670 120.400 0.101 0.000 2.382 81 K HA 0.345 4.665 4.320 0.000 0.000 0.275 81 K C 0.621 177.252 176.600 0.051 0.000 1.009 81 K CA 0.045 56.405 56.287 0.122 0.000 0.970 81 K CB 0.658 33.157 32.500 -0.001 0.000 0.934 81 K HN 0.131 nan 8.250 nan 0.000 0.479 82 G N 2.610 111.472 108.800 0.103 0.000 2.491 82 G HA2 0.177 4.137 3.960 0.000 0.000 0.242 82 G HA3 0.177 4.137 3.960 0.000 0.000 0.242 82 G C -0.764 174.103 174.900 -0.056 0.000 1.266 82 G CA -0.835 44.200 45.100 -0.108 0.000 0.844 82 G HN 0.655 nan 8.290 nan 0.000 0.571 83 R N 0.542 120.930 120.500 -0.188 0.000 2.483 83 R HA 0.260 4.600 4.340 0.000 0.000 0.303 83 R C -0.971 175.344 176.300 0.025 0.000 0.987 83 R CA -0.638 55.392 56.100 -0.116 0.000 0.881 83 R CB 1.709 31.777 30.300 -0.386 0.000 1.177 83 R HN 0.530 nan 8.270 nan 0.000 0.451 84 C N 5.204 124.551 119.300 0.078 0.000 2.540 84 C HA 0.187 4.647 4.460 0.000 0.000 0.377 84 C C 1.030 176.121 174.990 0.167 0.000 1.274 84 C CA -0.356 58.736 59.018 0.122 0.000 1.718 84 C CB -1.162 26.672 27.740 0.158 0.000 2.391 84 C HN 0.984 nan 8.230 nan 0.000 0.565 85 Y N 2.031 122.416 120.300 0.141 0.000 2.445 85 Y HA 0.538 5.088 4.550 0.000 0.000 0.247 85 Y C 0.165 176.141 175.900 0.127 0.000 1.129 85 Y CA -0.435 57.724 58.100 0.098 0.000 1.251 85 Y CB 0.046 38.620 38.460 0.191 0.000 1.176 85 Y HN 0.523 nan 8.280 nan 0.000 0.522 86 D N 0.493 120.820 120.400 -0.121 0.000 2.769 86 D HA 0.455 5.095 4.640 0.000 0.000 0.219 86 D C -1.716 174.697 176.300 0.188 0.000 1.245 86 D CA -0.356 53.666 54.000 0.038 0.000 0.801 86 D CB 1.915 42.657 40.800 -0.097 0.000 1.598 86 D HN 0.179 nan 8.370 nan 0.000 0.485 87 I N 2.293 122.997 120.570 0.223 0.000 2.468 87 I HA 0.294 4.464 4.170 0.000 0.000 0.285 87 I C -0.414 175.840 176.117 0.228 0.000 1.039 87 I CA -0.602 60.818 61.300 0.201 0.000 1.074 87 I CB 1.966 40.016 38.000 0.083 0.000 1.228 87 I HN 0.158 nan 8.210 nan 0.000 0.436 88 E N 7.751 128.113 120.200 0.269 0.000 2.179 88 E HA 0.387 4.737 4.350 0.000 0.000 0.275 88 E C -2.427 174.306 176.600 0.222 0.000 0.945 88 E CA -1.870 54.670 56.400 0.232 0.000 0.792 88 E CB 1.619 31.468 29.700 0.249 0.000 1.125 88 E HN 0.260 nan 8.360 nan 0.000 0.397 89 P HA 0.030 nan 4.420 nan 0.000 0.274 89 P C -0.454 176.823 177.300 -0.038 0.000 1.231 89 P CA -0.287 62.826 63.100 0.021 0.000 0.790 89 P CB 0.827 32.539 31.700 0.020 0.000 0.951 90 V N 4.791 124.621 119.914 -0.139 0.000 2.406 90 V HA 0.209 4.329 4.120 0.000 0.000 0.272 90 V C -1.750 174.301 176.094 -0.072 0.000 1.043 90 V CA -1.772 60.483 62.300 -0.075 0.000 0.915 90 V CB 0.698 32.475 31.823 -0.075 0.000 0.988 90 V HN 0.576 nan 8.190 nan 0.000 0.466 91 P HA 0.218 nan 4.420 nan 0.000 0.267 91 P C 0.845 178.127 177.300 -0.029 0.000 1.209 91 P CA 0.930 64.012 63.100 -0.030 0.000 0.763 91 P CB 0.984 32.673 31.700 -0.018 0.000 0.816 92 G N 1.915 110.697 108.800 -0.031 0.000 2.194 92 G HA2 -0.151 3.809 3.960 0.000 0.000 0.236 92 G HA3 -0.151 3.809 3.960 0.000 0.000 0.236 92 G C -0.160 174.719 174.900 -0.034 0.000 0.987 92 G CA -0.316 44.769 45.100 -0.024 0.000 0.635 92 G HN 0.566 nan 8.290 nan 0.000 0.520 93 E N 0.367 120.531 120.200 -0.060 0.000 2.210 93 E HA 0.453 4.803 4.350 0.000 0.000 0.266 93 E C -0.083 176.446 176.600 -0.117 0.000 0.883 93 E CA -0.441 55.911 56.400 -0.080 0.000 0.761 93 E CB 1.583 31.227 29.700 -0.094 0.000 1.156 93 E HN 0.218 nan 8.360 nan 0.000 0.412 94 D N 0.974 121.322 120.400 -0.087 0.000 2.194 94 D HA -0.096 4.544 4.640 0.000 0.000 0.204 94 D C 0.830 177.060 176.300 -0.117 0.000 0.964 94 D CA 0.765 54.718 54.000 -0.079 0.000 0.846 94 D CB 0.230 41.012 40.800 -0.031 0.000 0.962 94 D HN 0.180 nan 8.370 nan 0.000 0.490 95 N N -0.153 118.471 118.700 -0.126 0.000 2.451 95 N HA 0.104 4.844 4.740 0.000 0.000 0.271 95 N C -1.259 174.172 175.510 -0.133 0.000 1.410 95 N CA -0.088 52.914 53.050 -0.079 0.000 0.884 95 N CB 0.413 38.917 38.487 0.029 0.000 1.332 95 N HN -0.029 nan 8.380 nan 0.000 0.498 96 Q N 0.252 119.839 119.800 -0.356 0.000 2.337 96 Q HA 0.416 4.756 4.340 0.000 0.000 0.266 96 Q C -1.455 174.216 176.000 -0.548 0.000 1.023 96 Q CA -0.674 54.973 55.803 -0.260 0.000 0.829 96 Q CB 1.897 30.560 28.738 -0.124 0.000 1.306 96 Q HN 0.231 nan 8.270 nan 0.000 0.449 97 Y N 0.974 121.269 120.300 -0.009 0.000 2.524 97 Y HA 0.423 4.973 4.550 0.000 0.000 0.347 97 Y C -0.404 175.478 175.900 -0.030 0.000 1.005 97 Y CA -1.108 56.985 58.100 -0.012 0.000 1.025 97 Y CB 1.426 39.871 38.460 -0.026 0.000 1.275 97 Y HN 0.414 nan 8.280 nan 0.000 0.460 98 I N 2.723 123.364 120.570 0.118 0.000 2.297 98 I HA 0.447 4.617 4.170 0.000 0.000 0.291 98 I C 0.066 176.122 176.117 -0.103 0.000 1.033 98 I CA -0.680 60.591 61.300 -0.048 0.000 1.253 98 I CB 0.439 38.396 38.000 -0.072 0.000 1.396 98 I HN 0.697 nan 8.210 nan 0.000 0.476 99 A N 7.522 130.261 122.820 -0.136 0.000 2.260 99 A HA 0.616 4.936 4.320 0.000 0.000 0.314 99 A C -1.155 176.322 177.584 -0.178 0.000 1.257 99 A CA -0.364 51.621 52.037 -0.086 0.000 0.871 99 A CB 0.245 19.217 19.000 -0.048 0.000 1.166 99 A HN 0.538 nan 8.150 nan 0.000 0.522 100 Y N 1.738 121.979 120.300 -0.097 0.000 2.328 100 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 100 Y C 0.138 175.878 175.900 -0.267 0.000 1.008 100 Y CA -0.323 57.650 58.100 -0.212 0.000 1.129 100 Y CB 1.777 39.880 38.460 -0.595 0.000 1.185 100 Y HN 0.400 nan 8.280 nan 0.000 0.476 101 V N 3.019 123.052 119.914 0.198 0.000 2.604 101 V HA 0.807 4.927 4.120 0.000 0.000 0.305 101 V C -0.360 175.868 176.094 0.223 0.000 1.043 101 V CA -1.066 61.318 62.300 0.141 0.000 0.888 101 V CB 1.652 33.491 31.823 0.027 0.000 0.995 101 V HN 0.838 nan 8.190 nan 0.000 0.429 102 A N 4.069 126.973 122.820 0.140 0.000 2.318 102 A HA 0.889 5.209 4.320 0.000 0.000 0.324 102 A C -1.325 176.143 177.584 -0.195 0.000 1.170 102 A CA -0.353 51.723 52.037 0.065 0.000 0.810 102 A CB 0.636 19.708 19.000 0.120 0.000 1.198 102 A HN 0.723 nan 8.150 nan 0.000 0.484 106 D N 1.669 122.149 120.400 0.133 0.000 2.311 106 D HA -0.057 4.583 4.640 0.000 0.000 0.212 106 D C 1.994 178.329 176.300 0.058 0.000 0.972 106 D CA 1.221 55.302 54.000 0.135 0.000 0.887 106 D CB 0.035 40.965 40.800 0.216 0.000 0.915 106 D HN 0.429 nan 8.370 nan 0.000 0.497 107 L N -0.888 120.274 121.223 -0.101 0.000 2.478 107 L HA 0.033 4.373 4.340 0.000 0.000 0.223 107 L C 0.090 176.584 176.870 -0.626 0.000 1.140 107 L CA 0.275 54.855 54.840 -0.432 0.000 0.842 107 L CB -0.060 41.580 42.059 -0.699 0.000 0.953 107 L HN -0.098 nan 8.230 nan 0.000 0.452 108 F N -0.408 119.511 119.950 -0.052 0.000 2.480 108 F HA 0.294 4.821 4.527 0.000 0.000 0.329 108 F C 0.639 176.479 175.800 0.067 0.000 1.091 108 F CA -1.199 56.768 58.000 -0.055 0.000 0.972 108 F CB 1.055 39.857 39.000 -0.331 0.000 1.150 108 F HN -0.189 nan 8.300 nan 0.000 0.467 109 E N 1.918 122.281 120.200 0.272 0.000 2.324 109 E HA 0.082 4.432 4.350 0.000 0.000 0.271 109 E C -0.738 176.006 176.600 0.240 0.000 1.028 109 E CA -0.478 56.038 56.400 0.194 0.000 0.890 109 E CB 0.493 30.261 29.700 0.114 0.000 1.004 109 E HN 0.491 nan 8.360 nan 0.000 0.431 110 E N 2.743 123.021 120.200 0.131 0.000 2.480 110 E HA 0.149 4.499 4.350 0.000 0.000 0.258 110 E C 0.906 177.283 176.600 -0.371 0.000 0.984 110 E CA 1.353 57.722 56.400 -0.052 0.000 0.930 110 E CB 0.523 30.192 29.700 -0.053 0.000 0.936 110 E HN 0.810 nan 8.360 nan 0.000 0.466 111 G N 2.589 110.762 108.800 -1.044 0.000 2.162 111 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 111 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 111 G C 0.341 174.778 174.900 -0.771 0.000 0.976 111 G CA 0.377 44.634 45.100 -1.405 0.000 0.655 111 G HN 0.581 nan 8.290 nan 0.000 0.533 112 S N -0.305 115.198 115.700 -0.328 0.000 2.601 112 S HA 0.548 5.018 4.470 0.000 0.000 0.312 112 S C 1.516 176.293 174.600 0.294 0.000 1.107 112 S CA 0.137 58.382 58.200 0.076 0.000 1.129 112 S CB 1.288 64.534 63.200 0.078 0.000 0.982 112 S HN 0.590 nan 8.310 nan 0.000 0.469 113 V N 4.895 124.979 119.914 0.283 0.000 2.407 113 V HA -0.131 3.989 4.120 0.000 0.000 0.248 113 V C 2.600 178.629 176.094 -0.110 0.000 1.055 113 V CA 2.454 64.747 62.300 -0.012 0.000 1.049 113 V CB -1.089 30.445 31.823 -0.482 0.000 0.662 113 V HN 0.850 nan 8.190 nan 0.000 0.455 114 T N 0.149 114.671 114.554 -0.053 0.000 2.653 114 T HA -0.287 4.063 4.350 0.000 0.000 0.268 114 T C 1.916 176.701 174.700 0.142 0.000 1.035 114 T CA 2.098 64.226 62.100 0.048 0.000 1.154 114 T CB -0.499 68.431 68.868 0.104 0.000 0.862 114 T HN 0.586 nan 8.240 nan 0.000 0.441 115 N N 0.394 119.197 118.700 0.173 0.000 2.142 115 N HA -0.062 4.678 4.740 0.000 0.000 0.186 115 N C 2.133 177.816 175.510 0.288 0.000 1.023 115 N CA 1.111 54.285 53.050 0.205 0.000 0.852 115 N CB -0.230 38.382 38.487 0.207 0.000 0.998 115 N HN 0.388 nan 8.380 nan 0.000 0.424 116 M N -0.166 119.649 119.600 0.360 0.000 2.082 116 M HA -0.206 4.274 4.480 0.000 0.000 0.258 116 M C 1.614 178.054 176.300 0.233 0.000 1.069 116 M CA 1.673 57.170 55.300 0.328 0.000 1.102 116 M CB -0.187 32.523 32.600 0.183 0.000 1.336 116 M HN 0.061 nan 8.290 nan 0.000 0.404 117 F N 0.370 120.322 119.950 0.004 0.000 2.102 117 F HA -0.178 4.349 4.527 0.000 0.000 0.298 117 F C 2.537 178.366 175.800 0.048 0.000 1.105 117 F CA 1.933 59.932 58.000 -0.001 0.000 1.239 117 F CB -1.256 37.724 39.000 -0.032 0.000 0.991 117 F HN 0.179 nan 8.300 nan 0.000 0.474 118 T N -1.061 113.639 114.554 0.244 0.000 2.699 118 T HA -0.218 4.132 4.350 0.000 0.000 0.268 118 T C 2.322 177.087 174.700 0.108 0.000 1.036 118 T CA 1.810 64.005 62.100 0.157 0.000 1.147 118 T CB -0.537 68.408 68.868 0.128 0.000 0.862 118 T HN 0.160 nan 8.240 nan 0.000 0.446 119 S N 0.661 116.413 115.700 0.086 0.000 2.335 119 S HA 0.088 4.558 4.470 0.000 0.000 0.217 119 S C 2.086 176.700 174.600 0.024 0.000 1.032 119 S CA 0.824 59.035 58.200 0.019 0.000 0.985 119 S CB -0.332 62.822 63.200 -0.078 0.000 0.896 119 S HN 0.403 nan 8.310 nan 0.000 0.445 120 I N 1.468 122.028 120.570 -0.016 0.000 2.315 120 I HA -0.077 4.093 4.170 0.000 0.000 0.248 120 I C 1.691 177.945 176.117 0.229 0.000 1.117 120 I CA 1.081 62.388 61.300 0.011 0.000 1.404 120 I CB -0.149 37.749 38.000 -0.170 0.000 1.071 120 I HN 0.265 nan 8.210 nan 0.000 0.419 121 V N -2.796 117.202 119.914 0.140 0.000 3.253 121 V HA 0.466 4.586 4.120 0.000 0.000 0.320 121 V C 1.597 177.801 176.094 0.184 0.000 1.442 121 V CA 0.283 62.726 62.300 0.238 0.000 1.097 121 V CB -0.353 31.418 31.823 -0.086 0.000 1.008 121 V HN 0.229 nan 8.190 nan 0.000 0.463 122 G N 1.875 110.778 108.800 0.172 0.000 2.484 122 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 122 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 122 G C 1.202 176.209 174.900 0.178 0.000 1.219 122 G CA 1.397 46.587 45.100 0.149 0.000 0.791 122 G HN 0.550 nan 8.290 nan 0.000 0.550 123 N N -0.432 118.395 118.700 0.211 0.000 2.317 123 N HA 0.006 4.746 4.740 0.000 0.000 0.199 123 N C 2.241 177.967 175.510 0.361 0.000 1.145 123 N CA 0.880 54.084 53.050 0.257 0.000 0.882 123 N CB 0.393 39.035 38.487 0.257 0.000 1.113 123 N HN 0.285 nan 8.380 nan 0.000 0.486 124 V N -1.305 118.761 119.914 0.254 0.000 2.759 124 V HA -0.017 4.103 4.120 0.000 0.000 0.256 124 V C 1.580 177.723 176.094 0.082 0.000 1.080 124 V CA 1.215 63.530 62.300 0.025 0.000 1.101 124 V CB -1.153 30.449 31.823 -0.368 0.000 0.698 124 V HN -0.075 nan 8.190 nan 0.000 0.477 125 F N 2.379 122.391 119.950 0.103 0.000 2.661 125 F HA 0.330 4.857 4.527 0.000 0.000 0.298 125 F C 2.321 178.253 175.800 0.221 0.000 1.137 125 F CA 1.044 59.127 58.000 0.139 0.000 1.454 125 F CB -0.558 38.511 39.000 0.115 0.000 1.103 125 F HN 0.330 nan 8.300 nan 0.000 0.577 126 G N -1.571 107.447 108.800 0.363 0.000 3.126 126 G HA2 0.020 3.980 3.960 0.000 0.000 0.224 126 G HA3 0.020 3.980 3.960 0.000 0.000 0.224 126 G C 0.186 175.172 174.900 0.144 0.000 1.142 126 G CA -0.212 45.019 45.100 0.219 0.000 0.759 126 G HN 0.016 nan 8.290 nan 0.000 0.550 127 F N 1.528 121.488 119.950 0.017 0.000 2.578 127 F HA 0.186 4.713 4.527 0.000 0.000 0.381 127 F C 1.761 177.554 175.800 -0.012 0.000 1.069 127 F CA 0.170 58.160 58.000 -0.017 0.000 1.231 127 F CB 1.065 40.025 39.000 -0.066 0.000 1.086 127 F HN -0.048 nan 8.300 nan 0.000 0.564 128 K N 2.732 123.144 120.400 0.020 0.000 2.152 128 K HA -0.176 4.144 4.320 0.000 0.000 0.206 128 K C 1.988 178.628 176.600 0.066 0.000 1.048 128 K CA 1.311 57.608 56.287 0.018 0.000 0.933 128 K CB -0.156 32.323 32.500 -0.035 0.000 0.721 128 K HN 0.720 nan 8.250 nan 0.000 0.447 129 A N 1.179 124.075 122.820 0.126 0.000 2.172 129 A HA -0.009 4.311 4.320 0.000 0.000 0.216 129 A C 0.746 178.366 177.584 0.059 0.000 1.154 129 A CA 0.595 52.692 52.037 0.100 0.000 0.701 129 A CB -0.513 18.571 19.000 0.140 0.000 0.789 129 A HN 0.252 nan 8.150 nan 0.000 0.465 130 L N -5.841 115.422 121.223 0.067 0.000 2.333 130 L HA 0.686 5.026 4.340 0.000 0.000 0.269 130 L C 0.527 177.429 176.870 0.053 0.000 1.010 130 L CA -0.773 54.086 54.840 0.032 0.000 0.818 130 L CB 1.385 43.431 42.059 -0.022 0.000 1.306 130 L HN -0.022 nan 8.230 nan 0.000 0.430 131 R N 1.374 121.904 120.500 0.051 0.000 2.206 131 R HA 0.683 5.023 4.340 0.000 0.000 0.198 131 R C -0.022 176.328 176.300 0.085 0.000 0.986 131 R CA 0.639 56.771 56.100 0.054 0.000 1.029 131 R CB 0.477 30.803 30.300 0.044 0.000 0.966 131 R HN 0.856 nan 8.270 nan 0.000 0.487 132 A N 0.749 123.645 122.820 0.126 0.000 2.605 132 A HA 0.605 4.925 4.320 0.000 0.000 0.294 132 A C -2.104 175.578 177.584 0.163 0.000 1.062 132 A CA -0.623 51.575 52.037 0.269 0.000 0.682 132 A CB 1.680 20.812 19.000 0.220 0.000 1.278 132 A HN 0.038 nan 8.150 nan 0.000 0.410 133 L N 0.596 121.909 121.223 0.151 0.000 2.526 133 L HA 0.753 5.093 4.340 0.000 0.000 0.263 133 L C -0.750 176.037 176.870 -0.138 0.000 0.943 133 L CA -0.087 54.643 54.840 -0.184 0.000 0.859 133 L CB 1.936 43.620 42.059 -0.625 0.000 1.313 133 L HN 0.810 nan 8.230 nan 0.000 0.406 134 R N 4.130 124.640 120.500 0.016 0.000 2.502 134 R HA 0.507 4.847 4.340 0.000 0.000 0.300 134 R C -1.684 174.689 176.300 0.121 0.000 0.984 134 R CA -0.929 55.255 56.100 0.141 0.000 0.882 134 R CB 1.700 32.061 30.300 0.103 0.000 1.180 134 R HN 0.678 nan 8.270 nan 0.000 0.444 135 L N 4.732 126.068 121.223 0.190 0.000 2.385 135 L HA 0.157 4.497 4.340 0.000 0.000 0.281 135 L C 0.907 177.688 176.870 -0.148 0.000 1.106 135 L CA 0.668 55.432 54.840 -0.127 0.000 0.856 135 L CB 0.850 42.833 42.059 -0.126 0.000 1.186 135 L HN 0.666 nan 8.230 nan 0.000 0.453 136 E N 2.307 122.315 120.200 -0.320 0.000 2.140 136 E HA 0.083 4.433 4.350 0.000 0.000 0.191 136 E C -0.174 176.224 176.600 -0.337 0.000 0.973 136 E CA 0.558 56.727 56.400 -0.384 0.000 0.829 136 E CB 0.352 29.533 29.700 -0.865 0.000 0.781 136 E HN 0.688 nan 8.360 nan 0.000 0.466 137 D N -1.176 119.030 120.400 -0.323 0.000 2.623 137 D HA 0.399 5.039 4.640 0.000 0.000 0.241 137 D C -1.503 174.845 176.300 0.080 0.000 1.241 137 D CA -0.470 53.500 54.000 -0.049 0.000 0.788 137 D CB 1.471 42.295 40.800 0.041 0.000 1.413 137 D HN -0.155 nan 8.370 nan 0.000 0.429 138 L N 1.421 122.697 121.223 0.088 0.000 2.410 138 L HA 0.492 4.832 4.340 0.000 0.000 0.270 138 L C -0.178 176.586 176.870 -0.176 0.000 0.983 138 L CA -0.905 53.880 54.840 -0.090 0.000 0.822 138 L CB 2.185 44.140 42.059 -0.175 0.000 1.285 138 L HN 0.172 nan 8.230 nan 0.000 0.409 139 R N 4.388 124.550 120.500 -0.564 0.000 2.205 139 R HA 0.356 4.696 4.340 0.000 0.000 0.342 139 R C -0.902 175.178 176.300 -0.366 0.000 1.058 139 R CA -0.580 55.217 56.100 -0.506 0.000 0.904 139 R CB 0.382 30.220 30.300 -0.771 0.000 1.089 139 R HN 0.421 nan 8.270 nan 0.000 0.471 140 I N 7.861 128.225 120.570 -0.344 0.000 2.301 140 I HA 0.276 4.446 4.170 0.000 0.000 0.292 140 I C -1.966 174.003 176.117 -0.247 0.000 1.046 140 I CA -2.924 58.209 61.300 -0.279 0.000 1.282 140 I CB 0.974 38.780 38.000 -0.322 0.000 1.409 140 I HN 0.258 nan 8.210 nan 0.000 0.484 141 P HA 0.238 nan 4.420 nan 0.000 0.274 141 P C -2.238 175.047 177.300 -0.025 0.000 1.231 141 P CA -1.487 61.564 63.100 -0.081 0.000 0.790 141 P CB 0.418 32.099 31.700 -0.032 0.000 0.951 142 P HA -0.231 nan 4.420 nan 0.000 0.216 142 P C 1.501 178.844 177.300 0.073 0.000 1.154 142 P CA 2.379 65.495 63.100 0.027 0.000 0.865 142 P CB -0.519 31.203 31.700 0.037 0.000 0.789 143 A N -2.280 120.589 122.820 0.082 0.000 2.024 143 A HA -0.230 4.090 4.320 0.000 0.000 0.220 143 A C 2.186 179.885 177.584 0.192 0.000 1.164 143 A CA 1.469 53.573 52.037 0.112 0.000 0.643 143 A CB -1.611 17.447 19.000 0.096 0.000 0.806 143 A HN 0.180 nan 8.150 nan 0.000 0.451 144 Y N -0.368 119.963 120.300 0.052 0.000 2.343 144 Y HA 0.027 4.577 4.550 0.000 0.000 0.294 144 Y C 2.344 178.387 175.900 0.240 0.000 1.122 144 Y CA 0.858 59.024 58.100 0.111 0.000 1.173 144 Y CB -0.215 38.271 38.460 0.044 0.000 1.077 144 Y HN 0.038 nan 8.280 nan 0.000 0.542 145 V N 0.962 120.953 119.914 0.128 0.000 2.278 145 V HA -0.365 3.755 4.120 0.000 0.000 0.251 145 V C 2.275 178.481 176.094 0.186 0.000 1.062 145 V CA 2.219 64.587 62.300 0.113 0.000 1.038 145 V CB -0.556 31.319 31.823 0.087 0.000 0.646 145 V HN 0.266 nan 8.190 nan 0.000 0.447 146 K N 0.495 120.969 120.400 0.124 0.000 2.360 146 K HA -0.118 4.202 4.320 0.000 0.000 0.201 146 K C 2.102 178.730 176.600 0.046 0.000 1.046 146 K CA 1.639 57.980 56.287 0.090 0.000 0.945 146 K CB -0.840 31.702 32.500 0.070 0.000 0.750 146 K HN 0.783 nan 8.250 nan 0.000 0.464 147 T N -2.012 112.539 114.554 -0.006 0.000 3.118 147 T HA 0.043 4.393 4.350 0.000 0.000 0.260 147 T C 0.572 175.068 174.700 -0.340 0.000 1.139 147 T CA -0.035 61.951 62.100 -0.190 0.000 1.085 147 T CB -0.233 68.445 68.868 -0.318 0.000 0.934 147 T HN -0.150 nan 8.240 nan 0.000 0.518 148 F N 0.470 120.333 119.950 -0.144 0.000 2.422 148 F HA 0.525 5.052 4.527 0.000 0.000 0.333 148 F C 1.365 177.122 175.800 -0.071 0.000 1.095 148 F CA -1.286 56.642 58.000 -0.119 0.000 1.038 148 F CB 1.563 40.483 39.000 -0.133 0.000 1.156 148 F HN -0.264 nan 8.300 nan 0.000 0.483 149 V N 2.210 122.175 119.914 0.084 0.000 2.343 149 V HA 0.010 4.130 4.120 0.000 0.000 0.247 149 V C 1.355 177.475 176.094 0.043 0.000 1.051 149 V CA 1.547 63.868 62.300 0.035 0.000 1.036 149 V CB -1.320 30.503 31.823 -0.000 0.000 0.654 149 V HN 1.154 nan 8.190 nan 0.000 0.451 153 H N -0.789 118.258 119.070 -0.038 0.000 1.855 153 H HA 0.490 5.046 4.556 0.000 0.000 0.178 153 H C 1.001 176.318 175.328 -0.017 0.000 0.923 153 H CA 1.136 57.171 56.048 -0.021 0.000 0.993 153 H CB 0.557 30.310 29.762 -0.015 0.000 1.078 153 H HN 0.277 nan 8.280 nan 0.000 0.349 154 G N 1.110 109.968 108.800 0.098 0.000 2.707 154 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 154 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 154 G C 0.766 175.709 174.900 0.071 0.000 1.315 154 G CA -0.071 45.054 45.100 0.043 0.000 0.832 154 G HN 0.196 nan 8.290 nan 0.000 0.573 155 I N 0.336 120.934 120.570 0.047 0.000 2.118 155 I HA -0.279 3.891 4.170 0.000 0.000 0.241 155 I C 3.003 179.166 176.117 0.077 0.000 1.070 155 I CA 2.481 63.817 61.300 0.060 0.000 1.327 155 I CB -0.366 37.658 38.000 0.040 0.000 1.034 155 I HN 0.681 nan 8.210 nan 0.000 0.405 156 Q N 0.163 120.009 119.800 0.077 0.000 2.030 156 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 156 Q C 2.327 178.389 176.000 0.104 0.000 0.986 156 Q CA 1.811 57.673 55.803 0.097 0.000 0.843 156 Q CB -0.460 28.328 28.738 0.083 0.000 0.904 156 Q HN 0.346 nan 8.270 nan 0.000 0.420 157 V N 0.790 120.761 119.914 0.094 0.000 2.343 157 V HA -0.279 3.841 4.120 0.000 0.000 0.247 157 V C 2.208 178.334 176.094 0.054 0.000 1.051 157 V CA 2.080 64.434 62.300 0.091 0.000 1.036 157 V CB -0.620 31.281 31.823 0.130 0.000 0.654 157 V HN 0.460 nan 8.190 nan 0.000 0.451 158 E N 0.405 120.642 120.200 0.062 0.000 2.038 158 E HA -0.266 4.084 4.350 0.000 0.000 0.195 158 E C 2.464 179.078 176.600 0.023 0.000 1.000 158 E CA 1.554 57.979 56.400 0.043 0.000 0.803 158 E CB -0.130 29.636 29.700 0.109 0.000 0.750 158 E HN 0.500 nan 8.360 nan 0.000 0.448 159 R N 0.320 120.829 120.500 0.016 0.000 2.091 159 R HA -0.147 4.193 4.340 0.000 0.000 0.238 159 R C 2.075 178.257 176.300 -0.196 0.000 1.136 159 R CA 1.623 57.652 56.100 -0.119 0.000 0.959 159 R CB -0.251 30.022 30.300 -0.044 0.000 0.856 159 R HN 0.319 nan 8.270 nan 0.000 0.437 160 D N 0.443 120.861 120.400 0.030 0.000 2.117 160 D HA -0.121 4.519 4.640 0.000 0.000 0.197 160 D C 1.741 178.063 176.300 0.036 0.000 0.987 160 D CA 1.259 55.331 54.000 0.119 0.000 0.829 160 D CB -0.017 40.874 40.800 0.151 0.000 0.961 160 D HN 0.215 nan 8.370 nan 0.000 0.460 161 K N 0.114 120.513 120.400 -0.002 0.000 2.097 161 K HA 0.018 4.338 4.320 0.000 0.000 0.205 161 K C 2.170 178.756 176.600 -0.023 0.000 1.050 161 K CA 0.506 56.782 56.287 -0.018 0.000 0.938 161 K CB 0.017 32.480 32.500 -0.062 0.000 0.718 161 K HN 0.161 nan 8.250 nan 0.000 0.442 162 L N 0.385 121.579 121.223 -0.048 0.000 2.418 162 L HA -0.001 4.339 4.340 0.000 0.000 0.218 162 L C 0.635 177.431 176.870 -0.123 0.000 1.125 162 L CA 0.127 54.931 54.840 -0.060 0.000 0.835 162 L CB -0.495 41.539 42.059 -0.041 0.000 0.953 162 L HN 0.395 nan 8.230 nan 0.000 0.454 163 N N 1.190 119.775 118.700 -0.193 0.000 2.758 163 N HA -0.178 4.562 4.740 0.000 0.000 0.248 163 N C -0.541 174.731 175.510 -0.398 0.000 1.076 163 N CA 0.345 53.264 53.050 -0.218 0.000 0.696 163 N CB -0.392 38.084 38.487 -0.020 0.000 0.979 163 N HN 0.368 nan 8.380 nan 0.000 0.550 164 K N 1.510 121.487 120.400 -0.705 0.000 2.450 164 K HA 0.398 4.718 4.320 0.000 0.000 0.257 164 K C -1.443 174.768 176.600 -0.647 0.000 0.953 164 K CA -0.338 55.656 56.287 -0.488 0.000 0.844 164 K CB 1.060 33.401 32.500 -0.266 0.000 1.103 164 K HN 0.114 nan 8.250 nan 0.000 0.429 165 Y N -0.624 119.682 120.300 0.009 0.000 2.562 165 Y HA 0.438 4.988 4.550 0.000 0.000 0.345 165 Y C 1.007 176.913 175.900 0.010 0.000 1.045 165 Y CA -0.775 57.334 58.100 0.014 0.000 1.028 165 Y CB 2.531 40.999 38.460 0.014 0.000 1.297 165 Y HN 0.749 nan 8.280 nan 0.000 0.463 166 G N 1.389 110.298 108.800 0.182 0.000 2.157 166 G HA2 -0.186 3.774 3.960 0.000 0.000 0.239 166 G HA3 -0.186 3.774 3.960 0.000 0.000 0.239 166 G C -0.243 174.698 174.900 0.068 0.000 0.982 166 G CA 0.164 45.328 45.100 0.106 0.000 0.650 166 G HN 0.910 nan 8.290 nan 0.000 0.527 167 R N -1.330 119.207 120.500 0.060 0.000 2.712 167 R HA 0.627 4.967 4.340 0.000 0.000 0.272 167 R C 0.376 176.698 176.300 0.037 0.000 1.032 167 R CA -0.517 55.608 56.100 0.043 0.000 0.874 167 R CB 0.164 30.481 30.300 0.028 0.000 1.256 167 R HN 0.997 nan 8.270 nan 0.000 0.468 168 G N 1.475 110.299 108.800 0.040 0.000 2.554 168 G HA2 0.320 4.280 3.960 0.000 0.000 0.238 168 G HA3 0.320 4.280 3.960 0.000 0.000 0.238 168 G C -0.099 174.812 174.900 0.019 0.000 1.259 168 G CA -0.769 44.349 45.100 0.031 0.000 0.843 168 G HN 0.384 nan 8.290 nan 0.000 0.582 169 L N 0.255 121.488 121.223 0.018 0.000 2.399 169 L HA 0.437 4.777 4.340 0.000 0.000 0.266 169 L C 0.204 177.111 176.870 0.061 0.000 1.114 169 L CA -0.496 54.361 54.840 0.030 0.000 0.804 169 L CB 1.031 43.164 42.059 0.122 0.000 1.146 169 L HN 0.222 nan 8.230 nan 0.000 0.451 170 L N 1.350 122.604 121.223 0.050 0.000 2.341 170 L HA 0.705 5.045 4.340 0.000 0.000 0.278 170 L C 0.222 177.165 176.870 0.121 0.000 1.005 170 L CA -0.275 54.628 54.840 0.106 0.000 0.818 170 L CB 1.844 43.948 42.059 0.076 0.000 1.259 170 L HN 0.728 nan 8.230 nan 0.000 0.418 171 G N 0.798 109.685 108.800 0.145 0.000 3.105 171 G HA2 0.653 4.613 3.960 0.000 0.000 0.277 171 G HA3 0.653 4.613 3.960 0.000 0.000 0.277 171 G C -1.866 173.063 174.900 0.048 0.000 1.375 171 G CA -0.528 44.623 45.100 0.086 0.000 0.962 171 G HN 0.667 nan 8.290 nan 0.000 0.541 172 C N -0.112 119.159 119.300 -0.048 0.000 3.135 172 C HA 0.604 5.064 4.460 0.000 0.000 0.428 172 C C -0.364 174.576 174.990 -0.084 0.000 0.972 172 C CA -0.489 58.517 59.018 -0.021 0.000 1.218 172 C CB 0.357 28.105 27.740 0.013 0.000 1.595 172 C HN 0.855 nan 8.230 nan 0.000 0.576 173 T N 7.091 121.622 114.554 -0.040 0.000 2.817 173 T HA 0.415 4.765 4.350 0.000 0.000 0.293 173 T C 0.495 175.183 174.700 -0.020 0.000 0.964 173 T CA -0.293 61.792 62.100 -0.026 0.000 1.085 173 T CB 0.440 69.328 68.868 0.032 0.000 0.921 173 T HN 0.571 nan 8.240 nan 0.000 0.502 174 I N 4.012 124.555 120.570 -0.045 0.000 2.648 174 I HA 0.208 4.378 4.170 0.000 0.000 0.284 174 I C 0.666 176.750 176.117 -0.054 0.000 1.153 174 I CA 0.110 61.324 61.300 -0.142 0.000 1.426 174 I CB -0.025 37.666 38.000 -0.515 0.000 1.381 174 I HN 0.455 nan 8.210 nan 0.000 0.571 175 K N 6.608 126.978 120.400 -0.050 0.000 2.435 175 K HA 0.556 4.876 4.320 0.000 0.000 0.251 175 K C -2.446 174.152 176.600 -0.003 0.000 0.954 175 K CA -1.603 54.688 56.287 0.006 0.000 0.820 175 K CB 1.737 34.254 32.500 0.029 0.000 1.292 175 K HN 0.304 nan 8.250 nan 0.000 0.436 176 P HA 0.131 nan 4.420 nan 0.000 0.270 176 P C 0.279 177.604 177.300 0.042 0.000 1.223 176 P CA -0.158 62.952 63.100 0.016 0.000 0.785 176 P CB 0.902 32.594 31.700 -0.013 0.000 0.923 177 K N 0.347 120.773 120.400 0.042 0.000 2.034 177 K HA -0.101 4.219 4.320 0.000 0.000 0.214 177 K C 0.787 177.444 176.600 0.095 0.000 1.051 177 K CA 1.327 57.659 56.287 0.075 0.000 0.931 177 K CB -0.317 32.211 32.500 0.047 0.000 0.715 177 K HN 0.406 nan 8.250 nan 0.000 0.446 178 L N -2.151 119.056 121.223 -0.027 0.000 2.333 178 L HA 0.421 4.761 4.340 0.000 0.000 0.263 178 L C 0.741 177.279 176.870 -0.553 0.000 1.014 178 L CA -0.326 54.371 54.840 -0.238 0.000 0.820 178 L CB 2.261 44.223 42.059 -0.161 0.000 1.352 178 L HN 0.477 nan 8.230 nan 0.000 0.421 179 G N 1.091 109.083 108.800 -1.347 0.000 2.218 179 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 179 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 179 G C -0.169 174.529 174.900 -0.337 0.000 0.994 179 G CA -0.560 44.004 45.100 -0.892 0.000 0.637 179 G HN 0.313 nan 8.290 nan 0.000 0.505 180 L N 2.502 123.672 121.223 -0.089 0.000 2.371 180 L HA 0.550 4.890 4.340 0.000 0.000 0.272 180 L C 1.482 178.533 176.870 0.302 0.000 1.124 180 L CA -0.060 54.871 54.840 0.151 0.000 0.816 180 L CB 1.423 43.639 42.059 0.262 0.000 1.129 180 L HN 0.453 nan 8.230 nan 0.000 0.448 181 S N 1.705 117.534 115.700 0.215 0.000 2.593 181 S HA 0.272 4.742 4.470 0.000 0.000 0.269 181 S C 1.131 175.844 174.600 0.188 0.000 1.334 181 S CA -0.166 58.150 58.200 0.194 0.000 1.015 181 S CB 1.541 64.799 63.200 0.096 0.000 0.912 181 S HN 0.712 nan 8.310 nan 0.000 0.541 182 A N 1.770 124.684 122.820 0.157 0.000 1.892 182 A HA -0.172 4.148 4.320 0.000 0.000 0.218 182 A C 2.122 179.717 177.584 0.020 0.000 1.188 182 A CA 2.253 54.409 52.037 0.198 0.000 0.631 182 A CB -1.135 18.060 19.000 0.325 0.000 0.822 182 A HN 0.948 nan 8.150 nan 0.000 0.447 183 K N 0.099 120.289 120.400 -0.351 0.000 2.057 183 K HA -0.127 4.193 4.320 0.000 0.000 0.207 183 K C 1.655 178.078 176.600 -0.294 0.000 1.049 183 K CA 1.868 57.681 56.287 -0.790 0.000 0.931 183 K CB -0.276 31.795 32.500 -0.716 0.000 0.714 183 K HN 0.441 nan 8.250 nan 0.000 0.440 184 N N -0.549 118.094 118.700 -0.095 0.000 2.309 184 N HA -0.136 4.604 4.740 0.000 0.000 0.182 184 N C 1.462 177.001 175.510 0.049 0.000 1.018 184 N CA 0.880 53.924 53.050 -0.011 0.000 0.876 184 N CB -0.246 38.255 38.487 0.023 0.000 0.972 184 N HN 0.258 nan 8.380 nan 0.000 0.434 185 Y N 1.264 121.563 120.300 -0.003 0.000 2.133 185 Y HA -0.080 4.470 4.550 0.000 0.000 0.287 185 Y C 2.460 178.372 175.900 0.020 0.000 1.134 185 Y CA 1.805 59.930 58.100 0.042 0.000 1.133 185 Y CB -0.626 37.889 38.460 0.091 0.000 0.987 185 Y HN 0.052 nan 8.280 nan 0.000 0.502 186 G N -0.437 108.465 108.800 0.170 0.000 2.422 186 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 186 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 186 G C 1.743 176.694 174.900 0.086 0.000 1.146 186 G CA 0.910 46.079 45.100 0.116 0.000 0.769 186 G HN 0.355 nan 8.290 nan 0.000 0.547 187 R N 0.613 121.138 120.500 0.040 0.000 2.083 187 R HA -0.017 4.324 4.340 0.000 0.000 0.237 187 R C 2.791 179.133 176.300 0.070 0.000 1.137 187 R CA 1.745 57.888 56.100 0.072 0.000 0.951 187 R CB -0.478 29.831 30.300 0.015 0.000 0.851 187 R HN 0.260 nan 8.270 nan 0.000 0.434 188 A N 0.273 123.089 122.820 -0.005 0.000 1.930 188 A HA -0.067 4.253 4.320 0.000 0.000 0.217 188 A C 2.291 179.848 177.584 -0.045 0.000 1.175 188 A CA 1.469 53.476 52.037 -0.050 0.000 0.627 188 A CB -0.440 18.486 19.000 -0.123 0.000 0.815 188 A HN 0.249 nan 8.150 nan 0.000 0.443 189 V N -1.101 118.798 119.914 -0.025 0.000 2.295 189 V HA -0.281 3.839 4.120 0.000 0.000 0.246 189 V C 2.386 178.516 176.094 0.059 0.000 1.049 189 V CA 2.137 64.452 62.300 0.024 0.000 1.024 189 V CB -1.056 30.780 31.823 0.022 0.000 0.648 189 V HN 0.753 nan 8.190 nan 0.000 0.447 190 Y N 1.534 121.829 120.300 -0.008 0.000 2.128 190 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 190 Y C 2.527 178.426 175.900 -0.001 0.000 1.154 190 Y CA 1.993 60.094 58.100 0.002 0.000 1.149 190 Y CB -0.327 38.140 38.460 0.011 0.000 0.976 190 Y HN 0.285 nan 8.280 nan 0.000 0.505 191 E N -0.494 119.499 120.200 -0.345 0.000 2.106 191 E HA -0.181 4.169 4.350 0.000 0.000 0.192 191 E C 2.478 178.922 176.600 -0.261 0.000 0.984 191 E CA 1.270 57.420 56.400 -0.416 0.000 0.806 191 E CB -0.817 28.770 29.700 -0.188 0.000 0.750 191 E HN 0.550 nan 8.360 nan 0.000 0.458 192 C N 0.828 120.039 119.300 -0.149 0.000 2.473 192 C HA -0.077 4.383 4.460 0.000 0.000 0.279 192 C C 2.886 177.815 174.990 -0.101 0.000 1.250 192 C CA 0.372 59.332 59.018 -0.096 0.000 1.713 192 C CB -1.174 26.537 27.740 -0.049 0.000 2.066 192 C HN 0.365 nan 8.230 nan 0.000 0.474 193 L N 1.290 122.464 121.223 -0.082 0.000 2.042 193 L HA -0.201 4.139 4.340 0.000 0.000 0.210 193 L C 2.912 179.728 176.870 -0.090 0.000 1.076 193 L CA 2.064 56.867 54.840 -0.062 0.000 0.749 193 L CB -0.790 41.268 42.059 -0.002 0.000 0.893 193 L HN 0.502 nan 8.230 nan 0.000 0.432 194 R N 0.440 120.839 120.500 -0.168 0.000 2.189 194 R HA -0.072 4.268 4.340 0.000 0.000 0.223 194 R C 1.940 178.163 176.300 -0.127 0.000 1.092 194 R CA 1.299 57.302 56.100 -0.161 0.000 0.989 194 R CB -0.724 29.374 30.300 -0.337 0.000 0.876 194 R HN 0.274 nan 8.270 nan 0.000 0.457 195 G N -0.548 108.169 108.800 -0.138 0.000 2.813 195 G HA2 0.214 4.174 3.960 0.000 0.000 0.209 195 G HA3 0.214 4.174 3.960 0.000 0.000 0.209 195 G C 0.925 175.777 174.900 -0.081 0.000 1.150 195 G CA 0.346 45.382 45.100 -0.107 0.000 0.785 195 G HN 0.595 nan 8.290 nan 0.000 0.535 196 G N -0.864 107.891 108.800 -0.075 0.000 2.370 196 G HA2 -0.156 3.804 3.960 0.000 0.000 0.174 196 G HA3 -0.156 3.804 3.960 0.000 0.000 0.174 196 G C 0.249 175.107 174.900 -0.070 0.000 1.002 196 G CA -0.387 44.675 45.100 -0.063 0.000 0.730 196 G HN 0.306 nan 8.290 nan 0.000 0.497 197 L N 1.579 122.758 121.223 -0.072 0.000 2.397 197 L HA 0.324 4.665 4.340 0.000 0.000 0.271 197 L C 1.078 177.872 176.870 -0.126 0.000 1.148 197 L CA -0.616 54.182 54.840 -0.069 0.000 0.825 197 L CB 0.633 42.669 42.059 -0.038 0.000 1.117 197 L HN 0.023 nan 8.230 nan 0.000 0.456 198 D N 1.825 122.100 120.400 -0.209 0.000 2.162 198 D HA 0.007 4.647 4.640 0.000 0.000 0.203 198 D C -0.059 175.896 176.300 -0.574 0.000 0.967 198 D CA 1.586 55.302 54.000 -0.474 0.000 0.840 198 D CB 0.249 40.620 40.800 -0.715 0.000 0.972 198 D HN 0.150 nan 8.370 nan 0.000 0.482 199 F N -0.216 119.698 119.950 -0.060 0.000 2.599 199 F HA 0.321 4.848 4.527 0.000 0.000 0.311 199 F C 0.626 176.271 175.800 -0.259 0.000 1.076 199 F CA -1.036 56.865 58.000 -0.165 0.000 0.937 199 F CB 1.784 40.647 39.000 -0.228 0.000 1.282 199 F HN -0.335 nan 8.300 nan 0.000 0.460 203 D N 1.142 121.665 120.400 0.205 0.000 2.378 203 D HA -0.031 4.609 4.640 0.000 0.000 0.238 203 D C 1.572 177.859 176.300 -0.022 0.000 1.180 203 D CA 0.080 54.128 54.000 0.081 0.000 0.895 203 D CB 1.031 41.893 40.800 0.102 0.000 1.192 203 D HN 0.414 nan 8.370 nan 0.000 0.438 204 E N 2.266 122.332 120.200 -0.223 0.000 2.171 204 E HA -0.272 4.078 4.350 0.000 0.000 0.197 204 E C 0.740 177.239 176.600 -0.168 0.000 0.997 204 E CA 1.314 57.476 56.400 -0.397 0.000 0.810 204 E CB -0.421 28.697 29.700 -0.970 0.000 0.738 204 E HN 0.507 nan 8.360 nan 0.000 0.467 205 N N 0.963 119.615 118.700 -0.080 0.000 2.336 205 N HA 0.006 4.746 4.740 0.000 0.000 0.189 205 N C 0.042 175.586 175.510 0.057 0.000 1.113 205 N CA -0.064 52.979 53.050 -0.012 0.000 0.858 205 N CB 0.110 38.601 38.487 0.006 0.000 0.970 205 N HN -0.042 nan 8.380 nan 0.000 0.471 206 V N 1.894 121.856 119.914 0.079 0.000 2.387 206 V HA 0.168 4.288 4.120 0.000 0.000 0.260 206 V C 0.294 176.430 176.094 0.069 0.000 1.054 206 V CA -0.126 62.240 62.300 0.111 0.000 0.967 206 V CB -0.454 31.445 31.823 0.126 0.000 1.036 206 V HN 0.316 nan 8.190 nan 0.000 0.481 207 N N 2.586 121.310 118.700 0.041 0.000 3.039 207 N HA 0.258 4.998 4.740 0.000 0.000 0.188 207 N C -0.196 175.336 175.510 0.036 0.000 1.310 207 N CA -0.322 52.747 53.050 0.030 0.000 1.111 207 N CB 0.628 39.111 38.487 -0.008 0.000 1.311 207 N HN 0.507 nan 8.380 nan 0.000 0.490 208 S N 0.178 115.873 115.700 -0.009 0.000 2.677 208 S HA 0.470 4.940 4.470 0.000 0.000 0.283 208 S C -1.817 172.698 174.600 -0.141 0.000 1.159 208 S CA -0.409 57.784 58.200 -0.012 0.000 1.001 208 S CB 1.307 64.616 63.200 0.182 0.000 1.032 208 S HN 0.265 nan 8.310 nan 0.000 0.487 209 Q N 3.273 122.871 119.800 -0.337 0.000 2.501 209 Q HA 0.483 4.823 4.340 0.000 0.000 0.288 209 Q C -2.113 173.609 176.000 -0.463 0.000 1.051 209 Q CA -1.780 53.742 55.803 -0.468 0.000 0.788 209 Q CB 1.813 30.042 28.738 -0.848 0.000 1.469 209 Q HN 0.281 nan 8.270 nan 0.000 0.416 210 P HA -0.190 nan 4.420 nan 0.000 0.216 210 P C 0.593 177.835 177.300 -0.098 0.000 1.150 210 P CA 1.417 64.444 63.100 -0.121 0.000 0.843 210 P CB 0.036 31.735 31.700 -0.001 0.000 0.787 211 F N -2.544 117.418 119.950 0.020 0.000 2.456 211 F HA 0.249 4.776 4.527 0.000 0.000 0.298 211 F C 0.991 176.806 175.800 0.025 0.000 1.104 211 F CA 0.214 58.229 58.000 0.024 0.000 1.435 211 F CB -0.588 38.432 39.000 0.033 0.000 1.078 211 F HN -0.176 nan 8.300 nan 0.000 0.546 212 M N 1.261 120.642 119.600 -0.365 0.000 2.310 212 M HA 0.333 4.813 4.480 0.000 0.000 0.242 212 M C -1.492 174.656 176.300 -0.253 0.000 1.000 212 M CA -0.521 54.678 55.300 -0.170 0.000 0.970 212 M CB 1.083 33.693 32.600 0.016 0.000 2.191 212 M HN -0.191 nan 8.290 nan 0.000 0.470 213 R N 3.776 124.183 120.500 -0.156 0.000 2.459 213 R HA 0.288 4.628 4.340 0.000 0.000 0.281 213 R C 1.047 177.252 176.300 -0.159 0.000 1.050 213 R CA -0.231 55.768 56.100 -0.168 0.000 1.055 213 R CB 0.666 30.841 30.300 -0.209 0.000 1.045 213 R HN 0.957 nan 8.270 nan 0.000 0.495 214 W N 3.977 125.163 121.300 -0.190 0.000 2.358 214 W HA -0.147 4.513 4.660 0.000 0.000 0.303 214 W C 1.099 177.426 176.519 -0.319 0.000 1.208 214 W CA 0.745 57.946 57.345 -0.241 0.000 1.274 214 W CB -0.426 28.815 29.460 -0.366 0.000 1.138 214 W HN 0.551 nan 8.180 nan 0.000 0.515 215 R N 0.970 120.684 120.500 -1.309 0.000 2.115 215 R HA -0.117 4.223 4.340 0.000 0.000 0.226 215 R C 1.797 177.822 176.300 -0.457 0.000 1.100 215 R CA 1.773 57.135 56.100 -1.229 0.000 0.980 215 R CB -0.314 29.053 30.300 -1.555 0.000 0.875 215 R HN -0.036 nan 8.270 nan 0.000 0.445 216 D N 0.086 120.286 120.400 -0.335 0.000 2.117 216 D HA -0.200 4.440 4.640 0.000 0.000 0.197 216 D C 1.838 178.184 176.300 0.076 0.000 0.987 216 D CA 1.079 55.003 54.000 -0.127 0.000 0.829 216 D CB -0.191 40.596 40.800 -0.021 0.000 0.961 216 D HN 0.231 nan 8.370 nan 0.000 0.460 217 R N -0.331 120.253 120.500 0.139 0.000 2.073 217 R HA -0.141 4.199 4.340 0.000 0.000 0.234 217 R C 2.217 178.710 176.300 0.321 0.000 1.134 217 R CA 1.010 57.259 56.100 0.248 0.000 0.952 217 R CB -0.315 30.088 30.300 0.173 0.000 0.850 217 R HN 0.037 nan 8.270 nan 0.000 0.433 218 F N 1.054 121.034 119.950 0.050 0.000 2.126 218 F HA -0.170 4.357 4.527 0.000 0.000 0.299 218 F C 2.213 178.018 175.800 0.008 0.000 1.096 218 F CA 0.980 59.024 58.000 0.074 0.000 1.255 218 F CB -0.671 38.427 39.000 0.164 0.000 0.997 218 F HN 0.054 nan 8.300 nan 0.000 0.479 219 L N -1.779 119.514 121.223 0.117 0.000 2.027 219 L HA -0.242 4.098 4.340 0.000 0.000 0.206 219 L C 2.486 179.315 176.870 -0.068 0.000 1.074 219 L CA 1.370 56.175 54.840 -0.057 0.000 0.745 219 L CB -0.611 41.295 42.059 -0.255 0.000 0.898 219 L HN 0.041 nan 8.230 nan 0.000 0.433 220 F N -0.892 119.089 119.950 0.051 0.000 2.186 220 F HA -0.170 4.357 4.527 0.000 0.000 0.299 220 F C 2.380 178.188 175.800 0.013 0.000 1.090 220 F CA 0.885 58.907 58.000 0.036 0.000 1.307 220 F CB -0.912 38.118 39.000 0.050 0.000 1.019 220 F HN -0.200 nan 8.300 nan 0.000 0.489 221 V N -0.162 119.848 119.914 0.160 0.000 2.343 221 V HA -0.294 3.826 4.120 0.000 0.000 0.247 221 V C 2.596 178.653 176.094 -0.061 0.000 1.051 221 V CA 1.647 63.933 62.300 -0.023 0.000 1.036 221 V CB -1.307 30.379 31.823 -0.229 0.000 0.654 221 V HN 0.343 nan 8.190 nan 0.000 0.451 222 A N -0.411 122.383 122.820 -0.045 0.000 1.883 222 A HA -0.322 3.998 4.320 0.000 0.000 0.217 222 A C 2.287 179.837 177.584 -0.057 0.000 1.186 222 A CA 2.226 54.192 52.037 -0.118 0.000 0.624 222 A CB -0.616 18.394 19.000 0.017 0.000 0.822 222 A HN 0.623 nan 8.150 nan 0.000 0.444 223 E N -0.299 119.947 120.200 0.077 0.000 2.085 223 E HA -0.186 4.164 4.350 0.000 0.000 0.194 223 E C 2.149 178.795 176.600 0.076 0.000 0.994 223 E CA 1.175 57.648 56.400 0.121 0.000 0.801 223 E CB -0.252 29.527 29.700 0.132 0.000 0.743 223 E HN 0.567 nan 8.360 nan 0.000 0.453 224 A N 0.920 123.777 122.820 0.062 0.000 1.873 224 A HA -0.140 4.180 4.320 0.000 0.000 0.215 224 A C 2.153 179.792 177.584 0.091 0.000 1.186 224 A CA 1.194 53.288 52.037 0.095 0.000 0.616 224 A CB -0.571 18.501 19.000 0.120 0.000 0.823 224 A HN 0.301 nan 8.150 nan 0.000 0.442 225 I N -1.646 118.904 120.570 -0.035 0.000 2.127 225 I HA -0.308 3.863 4.170 0.000 0.000 0.241 225 I C 2.367 178.465 176.117 -0.032 0.000 1.075 225 I CA 1.611 62.851 61.300 -0.100 0.000 1.334 225 I CB -0.470 37.339 38.000 -0.318 0.000 1.040 225 I HN 0.388 nan 8.210 nan 0.000 0.405 226 Y N 0.690 121.031 120.300 0.068 0.000 2.293 226 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 226 Y C 2.502 178.429 175.900 0.045 0.000 1.137 226 Y CA 1.004 59.134 58.100 0.050 0.000 1.202 226 Y CB -0.693 37.787 38.460 0.034 0.000 0.990 226 Y HN 0.127 nan 8.280 nan 0.000 0.537 227 K N 0.214 120.716 120.400 0.170 0.000 2.025 227 K HA -0.115 4.205 4.320 0.000 0.000 0.207 227 K C 2.325 179.042 176.600 0.194 0.000 1.049 227 K CA 1.141 57.480 56.287 0.087 0.000 0.933 227 K CB -0.248 32.168 32.500 -0.141 0.000 0.714 227 K HN 0.190 nan 8.250 nan 0.000 0.438 228 A N 1.090 124.081 122.820 0.284 0.000 1.933 228 A HA -0.230 4.090 4.320 0.000 0.000 0.218 228 A C 2.094 179.763 177.584 0.141 0.000 1.175 228 A CA 1.674 53.865 52.037 0.256 0.000 0.628 228 A CB -0.626 18.490 19.000 0.193 0.000 0.814 228 A HN 0.574 nan 8.150 nan 0.000 0.444 229 Q N -0.526 119.353 119.800 0.131 0.000 2.084 229 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 229 Q C 2.163 178.223 176.000 0.100 0.000 0.978 229 Q CA 1.632 57.499 55.803 0.108 0.000 0.844 229 Q CB -0.349 28.476 28.738 0.145 0.000 0.898 229 Q HN 0.596 nan 8.270 nan 0.000 0.426 230 A N 0.636 123.525 122.820 0.115 0.000 1.933 230 A HA -0.228 4.092 4.320 0.000 0.000 0.218 230 A C 1.870 179.499 177.584 0.075 0.000 1.175 230 A CA 1.623 53.711 52.037 0.084 0.000 0.628 230 A CB -0.595 18.450 19.000 0.075 0.000 0.814 230 A HN 0.626 nan 8.150 nan 0.000 0.444 231 E N -0.458 119.802 120.200 0.099 0.000 2.107 231 E HA -0.147 4.203 4.350 0.000 0.000 0.191 231 E C 2.004 178.644 176.600 0.065 0.000 0.982 231 E CA 1.689 58.147 56.400 0.096 0.000 0.809 231 E CB -0.045 29.750 29.700 0.158 0.000 0.756 231 E HN 0.724 nan 8.360 nan 0.000 0.459 232 T N -3.911 110.678 114.554 0.057 0.000 3.044 232 T HA 0.230 4.580 4.350 0.000 0.000 0.255 232 T C 1.562 176.278 174.700 0.027 0.000 1.073 232 T CA 0.660 62.779 62.100 0.032 0.000 1.125 232 T CB 0.448 69.326 68.868 0.015 0.000 0.908 232 T HN 0.314 nan 8.240 nan 0.000 0.480 233 G N 1.210 110.031 108.800 0.034 0.000 2.148 233 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 233 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 233 G C -0.258 174.654 174.900 0.019 0.000 0.981 233 G CA 0.270 45.387 45.100 0.029 0.000 0.670 233 G HN 0.681 nan 8.290 nan 0.000 0.528 234 E N -0.533 119.673 120.200 0.011 0.000 2.207 234 E HA 0.527 4.877 4.350 0.000 0.000 0.270 234 E C 0.246 176.839 176.600 -0.012 0.000 0.927 234 E CA -1.065 55.328 56.400 -0.011 0.000 0.799 234 E CB 2.467 32.146 29.700 -0.035 0.000 1.172 234 E HN 0.067 nan 8.360 nan 0.000 0.404 235 V N 3.798 123.696 119.914 -0.026 0.000 2.599 235 V HA -0.004 4.116 4.120 0.000 0.000 0.300 235 V C 0.249 176.305 176.094 -0.062 0.000 1.034 235 V CA 0.424 62.714 62.300 -0.017 0.000 1.115 235 V CB 0.002 31.814 31.823 -0.018 0.000 0.934 235 V HN 0.504 nan 8.190 nan 0.000 0.485 236 K N 3.160 123.550 120.400 -0.017 0.000 2.281 236 K HA 0.832 5.152 4.320 0.000 0.000 0.242 236 K C 0.048 176.678 176.600 0.049 0.000 0.971 236 K CA -0.409 55.857 56.287 -0.035 0.000 0.834 236 K CB 2.387 34.886 32.500 -0.002 0.000 1.181 236 K HN 0.843 nan 8.250 nan 0.000 0.435 237 G N 0.182 109.070 108.800 0.146 0.000 2.690 237 G HA2 0.409 4.370 3.960 0.000 0.000 0.291 237 G HA3 0.409 4.370 3.960 0.000 0.000 0.291 237 G C -1.896 173.201 174.900 0.328 0.000 1.403 237 G CA -0.263 45.023 45.100 0.310 0.000 0.864 237 G HN 0.552 nan 8.290 nan 0.000 0.480 238 H N 0.263 119.399 119.070 0.111 0.000 2.877 238 H HA 0.331 4.887 4.556 0.000 0.000 0.347 238 H C -1.245 174.101 175.328 0.030 0.000 1.042 238 H CA -0.614 55.429 56.048 -0.007 0.000 1.276 238 H CB 1.424 31.175 29.762 -0.019 0.000 1.681 238 H HN 0.362 nan 8.280 nan 0.000 0.521 239 Y N 5.560 125.645 120.300 -0.359 0.000 2.674 239 Y HA 0.135 4.685 4.550 0.000 0.000 0.354 239 Y C 0.651 176.469 175.900 -0.136 0.000 1.089 239 Y CA -0.632 57.311 58.100 -0.263 0.000 1.444 239 Y CB -0.547 37.698 38.460 -0.357 0.000 1.187 239 Y HN 0.325 nan 8.280 nan 0.000 0.523 240 L N 3.751 125.017 121.223 0.071 0.000 2.313 240 L HA 0.182 4.522 4.340 0.000 0.000 0.282 240 L C 0.667 177.544 176.870 0.011 0.000 1.092 240 L CA -0.023 54.755 54.840 -0.103 0.000 0.831 240 L CB 0.409 42.007 42.059 -0.768 0.000 1.159 240 L HN 0.608 nan 8.230 nan 0.000 0.442 241 N N 1.916 120.708 118.700 0.152 0.000 2.431 241 N HA 0.172 4.912 4.740 0.000 0.000 0.265 241 N C 0.609 176.253 175.510 0.223 0.000 1.184 241 N CA -0.075 53.082 53.050 0.179 0.000 0.943 241 N CB 1.062 39.640 38.487 0.152 0.000 1.080 241 N HN 0.778 nan 8.380 nan 0.000 0.477 242 A N 2.700 125.610 122.820 0.149 0.000 2.238 242 A HA 0.067 4.387 4.320 0.000 0.000 0.210 242 A C 0.682 178.284 177.584 0.030 0.000 1.179 242 A CA 0.008 52.075 52.037 0.050 0.000 0.827 242 A CB 0.030 19.026 19.000 -0.006 0.000 0.856 242 A HN 0.599 nan 8.150 nan 0.000 0.488 243 T N 1.849 116.483 114.554 0.134 0.000 2.866 243 T HA 0.421 4.771 4.350 0.000 0.000 0.293 243 T C 0.209 174.908 174.700 -0.002 0.000 1.005 243 T CA 0.947 63.124 62.100 0.128 0.000 1.162 243 T CB 0.484 69.365 68.868 0.021 0.000 0.968 243 T HN 0.746 nan 8.240 nan 0.000 0.530 244 A N 2.535 125.347 122.820 -0.012 0.000 2.588 244 A HA 0.808 5.128 4.320 0.000 0.000 0.290 244 A C 1.291 178.845 177.584 -0.050 0.000 1.136 244 A CA -0.305 51.688 52.037 -0.074 0.000 0.681 244 A CB 0.627 19.532 19.000 -0.158 0.000 1.282 244 A HN 0.747 nan 8.150 nan 0.000 0.421 245 G N -0.699 108.066 108.800 -0.059 0.000 2.448 245 G HA2 0.331 4.291 3.960 0.000 0.000 0.218 245 G HA3 0.331 4.291 3.960 0.000 0.000 0.218 245 G C 0.687 175.562 174.900 -0.040 0.000 1.135 245 G CA 1.820 46.894 45.100 -0.043 0.000 0.784 245 G HN 1.615 nan 8.290 nan 0.000 0.543 246 T N -4.102 110.419 114.554 -0.055 0.000 2.906 246 T HA 0.309 4.659 4.350 0.000 0.000 0.295 246 T C 0.893 175.551 174.700 -0.070 0.000 1.075 246 T CA -0.292 61.776 62.100 -0.052 0.000 1.005 246 T CB 1.424 70.262 68.868 -0.049 0.000 1.136 246 T HN -0.061 nan 8.240 nan 0.000 0.498 247 C N 0.717 119.980 119.300 -0.063 0.000 2.422 247 C HA -0.017 4.443 4.460 0.000 0.000 0.279 247 C C 2.585 177.509 174.990 -0.109 0.000 1.305 247 C CA 0.787 59.755 59.018 -0.084 0.000 1.757 247 C CB -1.357 26.345 27.740 -0.062 0.000 1.962 247 C HN 1.002 nan 8.230 nan 0.000 0.499 248 E N 0.894 121.040 120.200 -0.089 0.000 2.072 248 E HA -0.129 4.221 4.350 0.000 0.000 0.191 248 E C 2.264 178.786 176.600 -0.130 0.000 0.985 248 E CA 0.908 57.252 56.400 -0.093 0.000 0.801 248 E CB -0.274 29.389 29.700 -0.061 0.000 0.750 248 E HN 0.521 nan 8.360 nan 0.000 0.452 249 E N 0.213 120.329 120.200 -0.140 0.000 2.047 249 E HA -0.164 4.186 4.350 0.000 0.000 0.191 249 E C 2.037 178.450 176.600 -0.313 0.000 0.987 249 E CA 0.761 57.036 56.400 -0.208 0.000 0.799 249 E CB -0.295 29.297 29.700 -0.180 0.000 0.752 249 E HN 0.309 nan 8.360 nan 0.000 0.449 250 M N -0.104 119.347 119.600 -0.247 0.000 2.082 250 M HA -0.224 4.256 4.480 0.000 0.000 0.258 250 M C 1.964 178.077 176.300 -0.312 0.000 1.069 250 M CA 1.497 56.640 55.300 -0.261 0.000 1.102 250 M CB -0.018 32.462 32.600 -0.201 0.000 1.336 250 M HN 0.039 nan 8.290 nan 0.000 0.404 251 M N 0.083 119.507 119.600 -0.293 0.000 2.159 251 M HA -0.175 4.305 4.480 0.000 0.000 0.263 251 M C 1.943 178.041 176.300 -0.337 0.000 1.063 251 M CA 1.718 56.802 55.300 -0.359 0.000 1.110 251 M CB -1.242 31.187 32.600 -0.286 0.000 1.374 251 M HN 0.272 nan 8.290 nan 0.000 0.411 252 K N -0.195 120.041 120.400 -0.272 0.000 2.103 252 K HA -0.157 4.163 4.320 0.000 0.000 0.207 252 K C 2.151 178.572 176.600 -0.300 0.000 1.048 252 K CA 1.374 57.538 56.287 -0.206 0.000 0.930 252 K CB -0.041 32.369 32.500 -0.149 0.000 0.716 252 K HN 0.326 nan 8.250 nan 0.000 0.444 253 R N -0.104 120.037 120.500 -0.598 0.000 2.073 253 R HA -0.015 4.325 4.340 0.000 0.000 0.229 253 R C 2.391 178.658 176.300 -0.056 0.000 1.120 253 R CA 1.051 56.736 56.100 -0.693 0.000 0.967 253 R CB -0.309 29.455 30.300 -0.893 0.000 0.862 253 R HN 0.148 nan 8.270 nan 0.000 0.436 254 A N 1.330 124.058 122.820 -0.153 0.000 1.908 254 A HA -0.074 4.246 4.320 0.000 0.000 0.218 254 A C 1.439 179.028 177.584 0.009 0.000 1.181 254 A CA 1.013 52.988 52.037 -0.104 0.000 0.627 254 A CB -0.570 18.174 19.000 -0.427 0.000 0.818 254 A HN 0.060 nan 8.150 nan 0.000 0.445 258 K N 0.817 121.351 120.400 0.224 0.000 2.032 258 K HA -0.192 4.128 4.320 0.000 0.000 0.209 258 K C 1.471 178.168 176.600 0.162 0.000 1.048 258 K CA 2.052 58.456 56.287 0.195 0.000 0.927 258 K CB -0.206 32.439 32.500 0.241 0.000 0.712 258 K HN 0.620 nan 8.250 nan 0.000 0.441 259 E N 0.341 120.642 120.200 0.168 0.000 2.268 259 E HA -0.122 4.228 4.350 0.000 0.000 0.195 259 E C 1.857 178.540 176.600 0.139 0.000 0.995 259 E CA 0.655 57.138 56.400 0.137 0.000 0.836 259 E CB 0.049 29.825 29.700 0.127 0.000 0.763 259 E HN 0.349 nan 8.360 nan 0.000 0.491 260 L N -0.596 120.730 121.223 0.171 0.000 2.509 260 L HA 0.121 4.461 4.340 0.000 0.000 0.222 260 L C 1.398 178.412 176.870 0.240 0.000 1.123 260 L CA 0.349 55.306 54.840 0.194 0.000 0.856 260 L CB 0.106 42.283 42.059 0.197 0.000 0.985 260 L HN 0.267 nan 8.230 nan 0.000 0.456 261 G N 0.769 109.686 108.800 0.195 0.000 2.143 261 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 261 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 261 G C 0.359 175.397 174.900 0.230 0.000 0.991 261 G CA 0.298 45.517 45.100 0.200 0.000 0.689 261 G HN 0.257 nan 8.290 nan 0.000 0.522 262 V N -2.282 117.732 119.914 0.166 0.000 2.834 262 V HA 0.723 4.843 4.120 0.000 0.000 0.301 262 V C 0.015 176.159 176.094 0.083 0.000 1.066 262 V CA -0.931 61.419 62.300 0.083 0.000 1.052 262 V CB 1.240 33.057 31.823 -0.011 0.000 1.021 262 V HN 0.043 nan 8.190 nan 0.000 0.480 263 P HA 0.225 nan 4.420 nan 0.000 0.224 263 P C 0.127 177.457 177.300 0.048 0.000 1.157 263 P CA 0.861 64.008 63.100 0.077 0.000 0.799 263 P CB 0.506 32.279 31.700 0.123 0.000 0.809 264 I N -0.306 120.294 120.570 0.050 0.000 2.722 264 I HA 0.346 4.516 4.170 0.000 0.000 0.292 264 I C -1.073 175.046 176.117 0.003 0.000 1.267 264 I CA -1.482 59.816 61.300 -0.003 0.000 1.036 264 I CB 2.209 40.186 38.000 -0.038 0.000 1.281 264 I HN -0.240 nan 8.210 nan 0.000 0.423 265 I N 4.596 125.149 120.570 -0.028 0.000 3.170 265 I HA 0.711 4.881 4.170 0.000 0.000 0.312 265 I C -0.920 175.186 176.117 -0.018 0.000 1.085 265 I CA -0.965 60.333 61.300 -0.004 0.000 0.999 265 I CB 2.182 40.197 38.000 0.026 0.000 1.233 265 I HN 0.713 nan 8.210 nan 0.000 0.467 266 M N 1.601 121.237 119.600 0.059 0.000 2.658 266 M HA 0.645 5.125 4.480 0.000 0.000 0.295 266 M C -1.618 174.787 176.300 0.175 0.000 1.248 266 M CA -0.536 54.833 55.300 0.114 0.000 0.843 266 M CB 2.321 35.054 32.600 0.222 0.000 1.749 266 M HN 0.815 nan 8.290 nan 0.000 0.464 267 H N -0.285 118.810 119.070 0.041 0.000 2.974 267 H HA 0.457 5.013 4.556 0.000 0.000 0.366 267 H C -2.037 173.328 175.328 0.061 0.000 1.155 267 H CA -0.503 55.560 56.048 0.025 0.000 1.186 267 H CB 1.815 31.574 29.762 -0.005 0.000 1.799 267 H HN 0.776 nan 8.280 nan 0.000 0.541 268 D N 4.803 124.919 120.400 -0.473 0.000 2.441 268 D HA 0.014 4.654 4.640 0.000 0.000 0.221 268 D C 0.746 176.711 176.300 -0.557 0.000 1.156 268 D CA -0.195 53.608 54.000 -0.328 0.000 0.896 268 D CB -0.083 40.571 40.800 -0.244 0.000 1.028 268 D HN 0.609 nan 8.370 nan 0.000 0.509 269 Y N 1.133 121.151 120.300 -0.470 0.000 2.352 269 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 269 Y C 1.266 176.864 175.900 -0.503 0.000 1.136 269 Y CA 0.887 58.732 58.100 -0.425 0.000 1.227 269 Y CB -0.442 37.856 38.460 -0.270 0.000 0.991 269 Y HN 0.242 nan 8.280 nan 0.000 0.545 270 L N 0.318 121.012 121.223 -0.881 0.000 2.168 270 L HA -0.039 4.301 4.340 0.000 0.000 0.203 270 L C 2.633 179.239 176.870 -0.439 0.000 1.078 270 L CA 1.412 55.768 54.840 -0.806 0.000 0.780 270 L CB -0.721 40.892 42.059 -0.743 0.000 0.939 270 L HN 0.406 nan 8.230 nan 0.000 0.451 271 T N -3.352 111.005 114.554 -0.328 0.000 2.942 271 T HA -0.018 4.332 4.350 0.000 0.000 0.265 271 T C 1.893 176.480 174.700 -0.189 0.000 1.062 271 T CA 0.860 62.831 62.100 -0.216 0.000 1.139 271 T CB -0.564 68.206 68.868 -0.164 0.000 0.883 271 T HN 0.313 nan 8.240 nan 0.000 0.468 272 G N 1.444 110.098 108.800 -0.244 0.000 2.394 272 G HA2 0.421 4.381 3.960 0.000 0.000 0.214 272 G HA3 0.421 4.381 3.960 0.000 0.000 0.214 272 G C 0.869 175.736 174.900 -0.055 0.000 1.176 272 G CA 0.256 45.292 45.100 -0.107 0.000 0.786 272 G HN 1.265 nan 8.290 nan 0.000 0.533 273 G N -2.018 106.688 108.800 -0.157 0.000 2.587 273 G HA2 -0.007 3.953 3.960 0.000 0.000 0.686 273 G HA3 -0.007 3.953 3.960 0.000 0.000 0.686 273 G C 0.121 174.963 174.900 -0.098 0.000 1.236 273 G CA -0.164 44.831 45.100 -0.175 0.000 0.820 273 G HN 0.083 nan 8.290 nan 0.000 0.645 274 F N 0.672 120.614 119.950 -0.014 0.000 2.171 274 F HA -0.019 4.508 4.527 0.000 0.000 0.300 274 F C 3.129 178.950 175.800 0.035 0.000 1.090 274 F CA 2.354 60.362 58.000 0.013 0.000 1.293 274 F CB -0.633 38.322 39.000 -0.074 0.000 1.013 274 F HN 0.565 nan 8.300 nan 0.000 0.486 275 T N -0.099 114.575 114.554 0.201 0.000 2.652 275 T HA -0.219 4.131 4.350 0.000 0.000 0.267 275 T C 2.320 177.065 174.700 0.076 0.000 1.039 275 T CA 1.531 63.702 62.100 0.119 0.000 1.153 275 T CB -0.773 68.144 68.868 0.082 0.000 0.863 275 T HN 0.284 nan 8.240 nan 0.000 0.428 276 A N 2.034 124.889 122.820 0.058 0.000 1.902 276 A HA -0.168 4.152 4.320 0.000 0.000 0.217 276 A C 2.273 179.823 177.584 -0.056 0.000 1.181 276 A CA 1.727 53.762 52.037 -0.003 0.000 0.623 276 A CB -0.864 18.147 19.000 0.018 0.000 0.818 276 A HN 0.554 nan 8.150 nan 0.000 0.443 277 N N -0.550 118.191 118.700 0.068 0.000 2.104 277 N HA -0.149 4.591 4.740 0.000 0.000 0.190 277 N C 1.618 177.150 175.510 0.037 0.000 1.024 277 N CA 2.079 55.169 53.050 0.067 0.000 0.853 277 N CB -0.175 38.471 38.487 0.265 0.000 1.008 277 N HN 0.449 nan 8.380 nan 0.000 0.424 278 T N 0.000 114.610 114.554 0.093 0.000 2.777 278 T HA -0.040 4.310 4.350 0.000 0.000 0.266 278 T C 2.128 176.846 174.700 0.030 0.000 1.040 278 T CA 1.130 63.278 62.100 0.080 0.000 1.141 278 T CB -0.266 68.671 68.868 0.115 0.000 0.868 278 T HN 0.200 nan 8.240 nan 0.000 0.444 279 S N 1.318 117.024 115.700 0.010 0.000 2.359 279 S HA -0.057 4.413 4.470 0.000 0.000 0.224 279 S C 1.934 176.530 174.600 -0.007 0.000 1.035 279 S CA 0.817 59.015 58.200 -0.004 0.000 1.018 279 S CB -0.497 62.688 63.200 -0.025 0.000 0.876 279 S HN 0.251 nan 8.310 nan 0.000 0.448 280 L N 1.687 122.866 121.223 -0.074 0.000 2.056 280 L HA 0.027 4.367 4.340 0.000 0.000 0.207 280 L C 2.339 179.215 176.870 0.009 0.000 1.078 280 L CA 1.772 56.563 54.840 -0.080 0.000 0.749 280 L CB -0.988 40.919 42.059 -0.253 0.000 0.901 280 L HN 0.251 nan 8.230 nan 0.000 0.433 281 A N -0.385 122.427 122.820 -0.014 0.000 1.902 281 A HA -0.185 4.135 4.320 0.000 0.000 0.217 281 A C 2.262 179.838 177.584 -0.013 0.000 1.181 281 A CA 2.059 54.086 52.037 -0.016 0.000 0.623 281 A CB -0.850 18.137 19.000 -0.022 0.000 0.818 281 A HN 0.487 nan 8.150 nan 0.000 0.443 282 I N -2.096 118.479 120.570 0.007 0.000 2.226 282 I HA -0.266 3.904 4.170 0.000 0.000 0.245 282 I C 2.434 178.558 176.117 0.012 0.000 1.100 282 I CA 1.696 62.996 61.300 -0.001 0.000 1.374 282 I CB -0.377 37.629 38.000 0.009 0.000 1.057 282 I HN 0.543 nan 8.210 nan 0.000 0.413 283 Y N 0.828 121.100 120.300 -0.047 0.000 2.181 283 Y HA -0.335 4.215 4.550 0.000 0.000 0.288 283 Y C 2.703 178.590 175.900 -0.023 0.000 1.146 283 Y CA 1.702 59.782 58.100 -0.033 0.000 1.164 283 Y CB -0.381 38.056 38.460 -0.038 0.000 0.982 283 Y HN 0.189 nan 8.280 nan 0.000 0.515 284 C N 0.126 119.483 119.300 0.095 0.000 2.429 284 C HA -0.132 4.328 4.460 0.000 0.000 0.277 284 C C 2.745 177.703 174.990 -0.053 0.000 1.262 284 C CA 1.389 60.438 59.018 0.051 0.000 1.733 284 C CB -1.204 26.580 27.740 0.073 0.000 2.010 284 C HN 0.589 nan 8.230 nan 0.000 0.483 285 R N 1.819 122.233 120.500 -0.144 0.000 2.083 285 R HA -0.111 4.229 4.340 0.000 0.000 0.237 285 R C 1.450 177.668 176.300 -0.137 0.000 1.137 285 R CA 2.064 58.033 56.100 -0.217 0.000 0.951 285 R CB -0.834 29.354 30.300 -0.186 0.000 0.851 285 R HN 0.431 nan 8.270 nan 0.000 0.434 286 D N -0.448 119.856 120.400 -0.161 0.000 2.347 286 D HA -0.024 4.616 4.640 0.000 0.000 0.215 286 D C 0.396 176.572 176.300 -0.207 0.000 0.976 286 D CA 0.734 54.632 54.000 -0.170 0.000 0.884 286 D CB 0.053 40.745 40.800 -0.179 0.000 0.915 286 D HN 0.358 nan 8.370 nan 0.000 0.526 287 N N -0.670 117.880 118.700 -0.251 0.000 2.159 287 N HA 0.100 4.840 4.740 0.000 0.000 0.217 287 N C 0.840 176.322 175.510 -0.045 0.000 1.223 287 N CA 0.323 53.242 53.050 -0.217 0.000 0.896 287 N CB 1.861 40.066 38.487 -0.470 0.000 1.064 287 N HN 0.046 nan 8.380 nan 0.000 0.518 288 G N 1.808 110.636 108.800 0.047 0.000 2.221 288 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 288 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 288 G C -0.163 174.803 174.900 0.111 0.000 1.041 288 G CA 0.169 45.361 45.100 0.153 0.000 0.807 288 G HN 0.235 nan 8.290 nan 0.000 0.502 289 L N -0.270 121.057 121.223 0.173 0.000 2.307 289 L HA 0.545 4.885 4.340 0.000 0.000 0.282 289 L C 1.187 178.153 176.870 0.159 0.000 1.051 289 L CA -1.036 53.877 54.840 0.122 0.000 0.804 289 L CB 1.216 43.354 42.059 0.132 0.000 1.197 289 L HN 0.073 nan 8.230 nan 0.000 0.431 290 L N 3.626 124.849 121.223 -0.000 0.000 2.426 290 L HA 0.206 4.546 4.340 0.000 0.000 0.271 290 L C -0.403 176.410 176.870 -0.096 0.000 1.169 290 L CA -0.247 54.569 54.840 -0.041 0.000 0.836 290 L CB 0.951 42.910 42.059 -0.167 0.000 1.112 290 L HN 0.384 nan 8.230 nan 0.000 0.465 291 L N 3.271 124.409 121.223 -0.141 0.000 2.345 291 L HA 0.328 4.668 4.340 0.000 0.000 0.274 291 L C -0.491 176.190 176.870 -0.316 0.000 0.999 291 L CA -0.257 54.481 54.840 -0.169 0.000 0.849 291 L CB 0.951 42.962 42.059 -0.080 0.000 1.220 291 L HN 0.452 nan 8.230 nan 0.000 0.422 292 H N 5.366 124.128 119.070 -0.512 0.000 2.620 292 H HA 0.519 5.075 4.556 0.000 0.000 0.313 292 H C -0.781 174.421 175.328 -0.211 0.000 1.075 292 H CA -0.410 55.296 56.048 -0.570 0.000 1.397 292 H CB 0.680 29.809 29.762 -1.055 0.000 1.446 292 H HN 0.493 nan 8.280 nan 0.000 0.493 293 I N 5.905 126.119 120.570 -0.594 0.000 2.339 293 I HA 0.112 4.282 4.170 0.000 0.000 0.290 293 I C 0.209 176.147 176.117 -0.297 0.000 0.994 293 I CA -0.386 60.716 61.300 -0.330 0.000 1.191 293 I CB 0.813 38.608 38.000 -0.342 0.000 1.343 293 I HN 0.728 nan 8.210 nan 0.000 0.458 294 H N 7.402 126.382 119.070 -0.151 0.000 2.473 294 H HA 0.317 4.873 4.556 0.000 0.000 0.327 294 H C 0.344 175.635 175.328 -0.061 0.000 1.105 294 H CA -0.419 55.513 56.048 -0.193 0.000 1.280 294 H CB 1.433 31.115 29.762 -0.133 0.000 1.450 294 H HN 0.574 nan 8.280 nan 0.000 0.492 295 R N 3.003 123.293 120.500 -0.350 0.000 2.568 295 R HA 0.407 4.747 4.340 0.000 0.000 0.288 295 R C 0.261 176.564 176.300 0.006 0.000 1.077 295 R CA -0.412 55.670 56.100 -0.030 0.000 1.102 295 R CB 0.036 30.283 30.300 -0.088 0.000 1.278 295 R HN 0.372 nan 8.270 nan 0.000 0.560 296 A N 1.626 124.551 122.820 0.177 0.000 2.608 296 A HA 0.013 4.333 4.320 0.000 0.000 0.239 296 A C 0.968 178.549 177.584 -0.005 0.000 1.018 296 A CA 1.108 53.239 52.037 0.157 0.000 0.766 296 A CB -0.226 18.848 19.000 0.123 0.000 0.928 296 A HN 0.872 nan 8.150 nan 0.000 0.512 297 M N 0.355 119.938 119.600 -0.028 0.000 3.011 297 M HA -0.310 4.170 4.480 0.000 0.000 0.211 297 M C 1.077 177.312 176.300 -0.108 0.000 0.583 297 M CA 1.992 57.237 55.300 -0.092 0.000 0.808 297 M CB -2.053 30.478 32.600 -0.115 0.000 2.882 297 M HN 1.294 nan 8.290 nan 0.000 0.294 298 H N -0.430 118.569 119.070 -0.118 0.000 2.390 298 H HA 0.120 4.676 4.556 0.000 0.000 0.298 298 H C 1.699 176.991 175.328 -0.059 0.000 1.106 298 H CA 2.256 58.261 56.048 -0.071 0.000 1.297 298 H CB -0.612 29.131 29.762 -0.031 0.000 1.375 298 H HN 0.524 nan 8.280 nan 0.000 0.509 299 A N 1.062 123.360 122.820 -0.869 0.000 2.119 299 A HA 0.011 4.331 4.320 0.000 0.000 0.217 299 A C 2.523 179.958 177.584 -0.248 0.000 1.153 299 A CA 0.996 52.679 52.037 -0.590 0.000 0.692 299 A CB -0.665 17.966 19.000 -0.615 0.000 0.799 299 A HN 0.360 nan 8.150 nan 0.000 0.458 300 V N -0.079 119.722 119.914 -0.188 0.000 2.392 300 V HA -0.268 3.852 4.120 0.000 0.000 0.249 300 V C 2.259 178.324 176.094 -0.049 0.000 1.059 300 V CA 2.216 64.458 62.300 -0.096 0.000 1.051 300 V CB -0.559 31.216 31.823 -0.080 0.000 0.658 300 V HN 0.616 nan 8.190 nan 0.000 0.455 301 I N 0.637 121.180 120.570 -0.045 0.000 2.731 301 I HA -0.036 4.134 4.170 0.000 0.000 0.260 301 I C 1.731 177.862 176.117 0.024 0.000 1.138 301 I CA 1.236 62.537 61.300 0.002 0.000 1.461 301 I CB -0.133 37.878 38.000 0.019 0.000 1.128 301 I HN 0.470 nan 8.210 nan 0.000 0.438 302 D N -0.479 119.925 120.400 0.007 0.000 2.433 302 D HA -0.028 4.612 4.640 0.000 0.000 0.211 302 D C 1.819 178.112 176.300 -0.011 0.000 1.114 302 D CA -0.054 53.959 54.000 0.023 0.000 0.837 302 D CB 0.035 40.888 40.800 0.087 0.000 0.984 302 D HN -0.055 nan 8.370 nan 0.000 0.505 303 R N 0.249 120.733 120.500 -0.026 0.000 2.075 303 R HA 0.064 4.404 4.340 0.000 0.000 0.226 303 R C 0.461 176.780 176.300 0.032 0.000 1.114 303 R CA 1.071 57.158 56.100 -0.021 0.000 0.972 303 R CB -0.123 30.144 30.300 -0.056 0.000 0.869 303 R HN 0.040 nan 8.270 nan 0.000 0.437 304 Q N 0.557 120.391 119.800 0.056 0.000 2.288 304 Q HA 0.071 4.411 4.340 0.000 0.000 0.254 304 Q C 0.316 176.385 176.000 0.116 0.000 0.932 304 Q CA 0.053 55.906 55.803 0.083 0.000 0.902 304 Q CB 1.364 30.157 28.738 0.092 0.000 1.203 304 Q HN 0.248 nan 8.270 nan 0.000 0.415 305 R N 2.409 122.977 120.500 0.113 0.000 2.148 305 R HA -0.134 4.206 4.340 0.000 0.000 0.227 305 R C 1.233 177.610 176.300 0.128 0.000 1.103 305 R CA 1.617 57.794 56.100 0.128 0.000 0.983 305 R CB 0.295 30.659 30.300 0.107 0.000 0.874 305 R HN 0.648 nan 8.270 nan 0.000 0.451 306 N N -1.172 117.608 118.700 0.132 0.000 2.405 306 N HA -0.102 4.638 4.740 0.000 0.000 0.175 306 N C -0.283 175.353 175.510 0.210 0.000 1.051 306 N CA 0.654 53.788 53.050 0.141 0.000 0.899 306 N CB 0.096 38.655 38.487 0.120 0.000 1.000 306 N HN 0.271 nan 8.380 nan 0.000 0.451 307 H N -1.421 117.722 119.070 0.122 0.000 3.029 307 H HA 0.569 5.126 4.556 0.000 0.000 0.358 307 H C 0.057 175.495 175.328 0.182 0.000 1.129 307 H CA 0.372 56.524 56.048 0.174 0.000 1.230 307 H CB 1.535 31.386 29.762 0.148 0.000 1.827 307 H HN 0.343 nan 8.280 nan 0.000 0.530 308 G N 2.339 111.106 108.800 -0.055 0.000 2.255 308 G HA2 -0.008 3.952 3.960 0.000 0.000 0.216 308 G HA3 -0.008 3.952 3.960 0.000 0.000 0.216 308 G C -1.564 173.358 174.900 0.037 0.000 1.307 308 G CA -0.321 44.783 45.100 0.007 0.000 1.162 308 G HN 0.650 nan 8.290 nan 0.000 0.494 309 I N 0.931 121.517 120.570 0.026 0.000 2.499 309 I HA 0.337 4.507 4.170 0.000 0.000 0.288 309 I C 0.138 176.320 176.117 0.109 0.000 1.048 309 I CA -0.899 60.432 61.300 0.052 0.000 1.062 309 I CB 2.033 40.036 38.000 0.005 0.000 1.238 309 I HN 0.676 nan 8.210 nan 0.000 0.426 310 H N 4.804 123.908 119.070 0.058 0.000 2.790 310 H HA 0.013 4.569 4.556 0.000 0.000 0.358 310 H C 0.421 175.827 175.328 0.130 0.000 1.103 310 H CA 0.600 56.717 56.048 0.115 0.000 1.426 310 H CB 1.082 30.906 29.762 0.103 0.000 1.424 310 H HN 0.654 nan 8.280 nan 0.000 0.599 311 F N 5.264 125.028 119.950 -0.310 0.000 2.202 311 F HA -0.217 4.310 4.527 0.000 0.000 0.301 311 F C 2.607 178.339 175.800 -0.112 0.000 1.082 311 F CA 1.721 59.596 58.000 -0.208 0.000 1.313 311 F CB -0.104 38.652 39.000 -0.407 0.000 1.024 311 F HN 0.684 nan 8.300 nan 0.000 0.495 312 R N -0.331 120.269 120.500 0.166 0.000 2.127 312 R HA -0.131 4.209 4.340 0.000 0.000 0.238 312 R C 1.763 178.033 176.300 -0.051 0.000 1.134 312 R CA 1.963 58.096 56.100 0.056 0.000 0.975 312 R CB -1.423 29.102 30.300 0.375 0.000 0.865 312 R HN 0.299 nan 8.270 nan 0.000 0.447 313 V N 1.882 121.801 119.914 0.009 0.000 2.379 313 V HA -0.148 3.972 4.120 0.000 0.000 0.245 313 V C 2.478 178.597 176.094 0.043 0.000 1.044 313 V CA 1.443 63.750 62.300 0.012 0.000 1.036 313 V CB -0.396 31.421 31.823 -0.011 0.000 0.664 313 V HN 0.272 nan 8.190 nan 0.000 0.453 314 L N 0.274 121.487 121.223 -0.018 0.000 2.131 314 L HA -0.149 4.191 4.340 0.000 0.000 0.210 314 L C 2.685 179.454 176.870 -0.169 0.000 1.092 314 L CA 1.452 56.325 54.840 0.055 0.000 0.759 314 L CB -0.818 41.279 42.059 0.064 0.000 0.903 314 L HN 0.368 nan 8.230 nan 0.000 0.435 315 A N 0.184 122.620 122.820 -0.640 0.000 1.897 315 A HA -0.165 4.155 4.320 0.000 0.000 0.215 315 A C 2.361 179.826 177.584 -0.199 0.000 1.181 315 A CA 1.308 53.001 52.037 -0.573 0.000 0.620 315 A CB -0.256 18.293 19.000 -0.752 0.000 0.821 315 A HN 0.273 nan 8.150 nan 0.000 0.443 316 K N -0.214 120.163 120.400 -0.039 0.000 2.057 316 K HA -0.085 4.235 4.320 0.000 0.000 0.207 316 K C 2.301 178.956 176.600 0.092 0.000 1.049 316 K CA 1.118 57.509 56.287 0.175 0.000 0.931 316 K CB -0.328 32.309 32.500 0.228 0.000 0.714 316 K HN 0.437 nan 8.250 nan 0.000 0.440 317 A N 1.895 124.756 122.820 0.069 0.000 1.902 317 A HA -0.156 4.164 4.320 0.000 0.000 0.217 317 A C 2.059 179.648 177.584 0.008 0.000 1.181 317 A CA 1.058 53.103 52.037 0.015 0.000 0.623 317 A CB -0.539 18.511 19.000 0.083 0.000 0.818 317 A HN 0.237 nan 8.150 nan 0.000 0.443 318 L N -0.399 120.841 121.223 0.029 0.000 2.056 318 L HA -0.126 4.214 4.340 0.000 0.000 0.207 318 L C 2.499 179.247 176.870 -0.204 0.000 1.078 318 L CA 2.287 57.030 54.840 -0.161 0.000 0.749 318 L CB -0.849 40.868 42.059 -0.570 0.000 0.901 318 L HN 0.536 nan 8.230 nan 0.000 0.433 319 R N -0.535 119.822 120.500 -0.239 0.000 2.105 319 R HA -0.209 4.131 4.340 0.000 0.000 0.239 319 R C 2.311 178.458 176.300 -0.255 0.000 1.135 319 R CA 1.946 57.850 56.100 -0.327 0.000 0.967 319 R CB -0.118 29.819 30.300 -0.606 0.000 0.861 319 R HN 0.373 nan 8.270 nan 0.000 0.442 320 M N -1.025 118.439 119.600 -0.227 0.000 2.123 320 M HA -0.122 4.358 4.480 0.000 0.000 0.263 320 M C 2.512 178.720 176.300 -0.154 0.000 1.069 320 M CA 1.739 56.816 55.300 -0.372 0.000 1.133 320 M CB -0.226 31.868 32.600 -0.843 0.000 1.356 320 M HN 0.136 nan 8.290 nan 0.000 0.415 321 S N -0.353 115.309 115.700 -0.064 0.000 2.368 321 S HA 0.066 4.536 4.470 0.000 0.000 0.225 321 S C 0.829 175.462 174.600 0.056 0.000 1.030 321 S CA 1.298 59.558 58.200 0.100 0.000 0.999 321 S CB -0.340 63.008 63.200 0.247 0.000 0.844 321 S HN 0.664 nan 8.310 nan 0.000 0.459 322 G N -1.557 107.224 108.800 -0.033 0.000 3.088 322 G HA2 0.425 4.385 3.960 0.000 0.000 0.620 322 G HA3 0.425 4.385 3.960 0.000 0.000 0.620 322 G C -0.350 174.483 174.900 -0.111 0.000 1.375 322 G CA -0.446 44.612 45.100 -0.069 0.000 1.016 322 G HN 1.020 nan 8.290 nan 0.000 0.590 323 G N 0.638 109.350 108.800 -0.147 0.000 2.691 323 G HA2 0.590 4.550 3.960 0.000 0.000 0.298 323 G HA3 0.590 4.550 3.960 0.000 0.000 0.298 323 G C -0.113 174.701 174.900 -0.144 0.000 1.471 323 G CA 0.172 45.171 45.100 -0.167 0.000 0.912 323 G HN 0.344 nan 8.290 nan 0.000 0.553 324 D N -0.154 120.166 120.400 -0.133 0.000 2.213 324 D HA 0.068 4.708 4.640 0.000 0.000 0.205 324 D C 0.426 176.771 176.300 0.075 0.000 0.961 324 D CA 1.124 55.088 54.000 -0.060 0.000 0.853 324 D CB 0.293 41.045 40.800 -0.081 0.000 0.967 324 D HN 0.591 nan 8.370 nan 0.000 0.496 325 H N -0.840 118.099 119.070 -0.219 0.000 2.679 325 H HA 0.558 5.114 4.556 0.000 0.000 0.367 325 H C -1.089 174.038 175.328 -0.335 0.000 1.162 325 H CA -1.076 54.819 56.048 -0.255 0.000 1.181 325 H CB 2.689 32.287 29.762 -0.272 0.000 1.693 325 H HN -0.127 nan 8.280 nan 0.000 0.538 326 L N 1.842 122.986 121.223 -0.130 0.000 2.455 326 L HA 0.228 4.568 4.340 0.000 0.000 0.264 326 L C -0.768 176.068 176.870 -0.058 0.000 0.968 326 L CA -0.415 54.342 54.840 -0.139 0.000 0.827 326 L CB 1.614 43.595 42.059 -0.129 0.000 1.317 326 L HN 0.709 nan 8.230 nan 0.000 0.407 327 H N 2.592 121.541 119.070 -0.200 0.000 2.928 327 H HA 0.162 4.718 4.556 0.000 0.000 0.338 327 H C 0.262 175.508 175.328 -0.136 0.000 1.047 327 H CA 0.824 56.759 56.048 -0.188 0.000 1.435 327 H CB 0.966 30.545 29.762 -0.304 0.000 1.428 327 H HN 0.766 nan 8.280 nan 0.000 0.590 328 S N 1.631 117.346 115.700 0.025 0.000 2.632 328 S HA 0.309 4.779 4.470 0.000 0.000 0.237 328 S C 0.957 175.696 174.600 0.232 0.000 1.037 328 S CA 0.097 58.448 58.200 0.252 0.000 1.009 328 S CB 1.173 64.616 63.200 0.404 0.000 0.974 328 S HN 1.094 nan 8.310 nan 0.000 0.544 329 G N 1.162 109.988 108.800 0.044 0.000 2.707 329 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 329 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 329 G C 0.238 175.216 174.900 0.131 0.000 1.315 329 G CA 0.160 45.296 45.100 0.060 0.000 0.832 329 G HN 0.985 nan 8.290 nan 0.000 0.573 330 T N -3.146 111.453 114.554 0.074 0.000 2.959 330 T HA 0.454 4.804 4.350 0.000 0.000 0.254 330 T C 1.851 176.603 174.700 0.086 0.000 1.003 330 T CA 1.324 63.472 62.100 0.080 0.000 0.950 330 T CB 0.444 69.253 68.868 -0.099 0.000 1.090 330 T HN 2.277 nan 8.240 nan 0.000 0.503 331 V N 0.915 120.855 119.914 0.043 0.000 0.489 331 V HA -0.334 3.786 4.120 0.000 0.000 0.092 331 V C 2.027 178.120 176.094 -0.002 0.000 2.367 331 V CA 2.057 64.363 62.300 0.010 0.000 3.630 331 V CB -1.945 29.866 31.823 -0.021 0.000 0.914 331 V HN 0.740 nan 8.190 nan 0.000 0.957 332 V N -1.357 118.522 119.914 -0.059 0.000 3.621 332 V HA 0.721 4.841 4.120 0.000 0.000 0.285 332 V C 1.169 177.150 176.094 -0.188 0.000 1.346 332 V CA 1.177 63.418 62.300 -0.100 0.000 1.104 332 V CB 0.070 31.799 31.823 -0.156 0.000 0.913 332 V HN 0.907 nan 8.190 nan 0.000 0.432 333 G N 1.331 109.991 108.800 -0.235 0.000 2.574 333 G HA2 0.317 4.277 3.960 0.000 0.000 0.248 333 G HA3 0.317 4.277 3.960 0.000 0.000 0.248 333 G C 0.676 175.275 174.900 -0.502 0.000 1.422 333 G CA 0.001 44.884 45.100 -0.362 0.000 1.051 333 G HN 0.459 nan 8.290 nan 0.000 0.560 334 K N -1.219 118.671 120.400 -0.850 0.000 2.418 334 K HA 0.185 4.505 4.320 0.000 0.000 0.195 334 K C 0.122 176.530 176.600 -0.321 0.000 1.035 334 K CA 0.300 56.051 56.287 -0.892 0.000 1.003 334 K CB -0.197 31.758 32.500 -0.908 0.000 0.793 334 K HN 0.178 nan 8.250 nan 0.000 0.494 335 L N 1.767 122.856 121.223 -0.223 0.000 2.334 335 L HA 0.316 4.656 4.340 0.000 0.000 0.273 335 L C -0.112 176.724 176.870 -0.056 0.000 1.013 335 L CA -0.961 53.808 54.840 -0.118 0.000 0.816 335 L CB 1.851 43.853 42.059 -0.094 0.000 1.278 335 L HN 0.100 nan 8.230 nan 0.000 0.431 336 E N 0.968 121.151 120.200 -0.029 0.000 2.373 336 E HA 0.520 4.870 4.350 0.000 0.000 0.267 336 E C -0.420 176.206 176.600 0.043 0.000 1.032 336 E CA -0.120 56.290 56.400 0.017 0.000 0.889 336 E CB 0.896 30.604 29.700 0.014 0.000 0.984 336 E HN 0.755 nan 8.360 nan 0.000 0.425 337 G N 3.783 112.623 108.800 0.067 0.000 2.030 337 G HA2 -0.015 3.945 3.960 0.000 0.000 0.309 337 G HA3 -0.015 3.945 3.960 0.000 0.000 0.309 337 G C -1.244 173.699 174.900 0.073 0.000 1.668 337 G CA -0.777 44.382 45.100 0.099 0.000 0.926 337 G HN 0.477 nan 8.290 nan 0.000 0.652 338 E N 2.155 122.402 120.200 0.078 0.000 2.354 338 E HA 0.192 4.542 4.350 0.000 0.000 0.269 338 E C 1.486 178.079 176.600 -0.011 0.000 1.036 338 E CA -0.691 55.734 56.400 0.043 0.000 0.876 338 E CB 1.137 30.873 29.700 0.060 0.000 1.009 338 E HN 0.587 nan 8.360 nan 0.000 0.416 339 R N 3.007 123.485 120.500 -0.036 0.000 2.112 339 R HA -0.207 4.133 4.340 0.000 0.000 0.242 339 R C 1.388 177.615 176.300 -0.122 0.000 1.137 339 R CA 1.882 57.927 56.100 -0.093 0.000 0.944 339 R CB 0.066 30.320 30.300 -0.075 0.000 0.857 339 R HN 0.511 nan 8.270 nan 0.000 0.435 340 E N 0.010 120.164 120.200 -0.077 0.000 2.106 340 E HA -0.115 4.235 4.350 0.000 0.000 0.192 340 E C 2.142 178.685 176.600 -0.094 0.000 0.984 340 E CA 1.055 57.407 56.400 -0.080 0.000 0.806 340 E CB -0.218 29.455 29.700 -0.046 0.000 0.750 340 E HN 0.240 nan 8.360 nan 0.000 0.458 341 V N 1.719 121.600 119.914 -0.055 0.000 2.261 341 V HA -0.248 3.872 4.120 0.000 0.000 0.246 341 V C 2.449 178.348 176.094 -0.325 0.000 1.047 341 V CA 1.561 63.849 62.300 -0.020 0.000 1.015 341 V CB -0.467 31.458 31.823 0.170 0.000 0.642 341 V HN 0.193 nan 8.190 nan 0.000 0.446 342 I N -0.579 119.726 120.570 -0.442 0.000 2.252 342 I HA -0.232 3.938 4.170 0.000 0.000 0.245 342 I C 2.347 178.039 176.117 -0.709 0.000 1.102 342 I CA 1.450 62.224 61.300 -0.877 0.000 1.385 342 I CB -0.308 37.474 38.000 -0.363 0.000 1.064 342 I HN 0.258 nan 8.210 nan 0.000 0.414 343 L N 0.479 121.463 121.223 -0.399 0.000 2.079 343 L HA -0.174 4.167 4.340 0.000 0.000 0.210 343 L C 2.654 179.408 176.870 -0.194 0.000 1.081 343 L CA 1.526 56.205 54.840 -0.269 0.000 0.752 343 L CB -1.158 40.784 42.059 -0.196 0.000 0.896 343 L HN 0.337 nan 8.230 nan 0.000 0.433 344 G N 1.081 109.762 108.800 -0.199 0.000 2.480 344 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 344 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 344 G C 1.253 176.177 174.900 0.039 0.000 1.200 344 G CA 1.096 46.158 45.100 -0.063 0.000 0.782 344 G HN 0.478 nan 8.290 nan 0.000 0.554 345 F N 0.583 120.615 119.950 0.138 0.000 2.558 345 F HA 0.281 4.808 4.527 0.000 0.000 0.298 345 F C 2.166 178.047 175.800 0.136 0.000 1.119 345 F CA -0.153 57.939 58.000 0.154 0.000 1.451 345 F CB -0.898 38.225 39.000 0.204 0.000 1.091 345 F HN -0.000 nan 8.300 nan 0.000 0.563 346 V N 1.394 121.417 119.914 0.181 0.000 2.343 346 V HA -0.269 3.851 4.120 0.000 0.000 0.247 346 V C 2.131 178.311 176.094 0.144 0.000 1.051 346 V CA 2.344 64.767 62.300 0.204 0.000 1.036 346 V CB -0.696 31.203 31.823 0.126 0.000 0.654 346 V HN 0.225 nan 8.190 nan 0.000 0.451 347 D N 0.079 120.540 120.400 0.101 0.000 2.123 347 D HA -0.139 4.501 4.640 0.000 0.000 0.196 347 D C 2.094 178.488 176.300 0.158 0.000 0.992 347 D CA 1.205 55.269 54.000 0.107 0.000 0.833 347 D CB -0.299 40.553 40.800 0.086 0.000 0.954 347 D HN 0.339 nan 8.370 nan 0.000 0.455 348 L N -0.235 121.118 121.223 0.217 0.000 2.131 348 L HA -0.113 4.227 4.340 0.000 0.000 0.210 348 L C 2.432 179.399 176.870 0.162 0.000 1.092 348 L CA 0.755 55.786 54.840 0.317 0.000 0.759 348 L CB -0.236 42.032 42.059 0.348 0.000 0.903 348 L HN 0.058 nan 8.230 nan 0.000 0.435 349 M N -1.386 118.257 119.600 0.071 0.000 2.236 349 M HA -0.092 4.388 4.480 0.000 0.000 0.266 349 M C 2.281 178.480 176.300 -0.169 0.000 1.070 349 M CA 1.538 56.782 55.300 -0.092 0.000 1.137 349 M CB -0.074 32.540 32.600 0.024 0.000 1.378 349 M HN 0.106 nan 8.290 nan 0.000 0.426 350 R N -0.427 120.041 120.500 -0.053 0.000 2.146 350 R HA 0.089 4.429 4.340 0.000 0.000 0.206 350 R C -0.013 176.267 176.300 -0.033 0.000 1.049 350 R CA 0.352 56.427 56.100 -0.041 0.000 1.029 350 R CB 0.162 30.477 30.300 0.026 0.000 0.949 350 R HN 0.252 nan 8.270 nan 0.000 0.471 351 D N 0.214 120.629 120.400 0.026 0.000 2.348 351 D HA 0.008 4.648 4.640 0.000 0.000 0.249 351 D C 0.288 176.689 176.300 0.170 0.000 1.110 351 D CA -0.075 53.986 54.000 0.102 0.000 0.967 351 D CB 1.147 42.036 40.800 0.147 0.000 1.139 351 D HN -0.111 nan 8.370 nan 0.000 0.466 352 D N -1.093 119.438 120.400 0.218 0.000 2.213 352 D HA -0.070 4.570 4.640 0.000 0.000 0.205 352 D C -0.657 175.898 176.300 0.425 0.000 0.961 352 D CA 0.616 54.799 54.000 0.305 0.000 0.853 352 D CB 0.271 41.202 40.800 0.218 0.000 0.967 352 D HN 0.322 nan 8.370 nan 0.000 0.496 353 Y N -0.283 120.135 120.300 0.198 0.000 2.362 353 Y HA 0.449 4.999 4.550 0.000 0.000 0.326 353 Y C -1.687 174.289 175.900 0.126 0.000 1.083 353 Y CA -0.943 57.239 58.100 0.137 0.000 1.073 353 Y CB 1.649 40.159 38.460 0.083 0.000 1.211 353 Y HN -0.335 nan 8.280 nan 0.000 0.433 354 V N 6.008 125.848 119.914 -0.123 0.000 2.482 354 V HA 0.316 4.436 4.120 0.000 0.000 0.295 354 V C -0.511 175.488 176.094 -0.157 0.000 1.026 354 V CA -1.002 61.283 62.300 -0.025 0.000 0.856 354 V CB 1.484 33.347 31.823 0.067 0.000 1.001 354 V HN 0.721 nan 8.190 nan 0.000 0.424 355 E N 2.821 123.001 120.200 -0.033 0.000 2.366 355 E HA 0.180 4.530 4.350 0.000 0.000 0.266 355 E C 0.015 176.605 176.600 -0.016 0.000 1.051 355 E CA -0.578 55.809 56.400 -0.022 0.000 0.884 355 E CB 1.359 31.108 29.700 0.081 0.000 1.006 355 E HN 0.540 nan 8.360 nan 0.000 0.417 356 K N 1.979 122.370 120.400 -0.016 0.000 2.550 356 K HA -0.149 4.171 4.320 0.000 0.000 0.280 356 K C -0.679 175.899 176.600 -0.036 0.000 0.987 356 K CA 0.776 57.049 56.287 -0.022 0.000 1.048 356 K CB 0.287 32.774 32.500 -0.021 0.000 0.879 356 K HN 0.381 nan 8.250 nan 0.000 0.491 357 D N 3.673 124.034 120.400 -0.065 0.000 2.362 357 D HA 0.140 4.780 4.640 0.000 0.000 0.232 357 D C 0.177 176.401 176.300 -0.127 0.000 1.329 357 D CA -0.474 53.482 54.000 -0.073 0.000 0.944 357 D CB 0.587 41.363 40.800 -0.039 0.000 1.471 357 D HN 0.489 nan 8.370 nan 0.000 0.533 358 R N 0.845 121.236 120.500 -0.182 0.000 2.189 358 R HA -0.042 4.298 4.340 0.000 0.000 0.223 358 R C 1.761 177.947 176.300 -0.190 0.000 1.092 358 R CA 1.029 56.960 56.100 -0.281 0.000 0.989 358 R CB -0.414 29.694 30.300 -0.321 0.000 0.876 358 R HN 0.493 nan 8.270 nan 0.000 0.457 359 S N 0.183 115.812 115.700 -0.119 0.000 2.507 359 S HA -0.028 4.442 4.470 0.000 0.000 0.235 359 S C 1.433 175.993 174.600 -0.067 0.000 0.988 359 S CA 0.552 58.704 58.200 -0.081 0.000 0.944 359 S CB 0.035 63.199 63.200 -0.059 0.000 0.762 359 S HN 0.261 nan 8.310 nan 0.000 0.526 360 R N -0.051 120.405 120.500 -0.073 0.000 2.596 360 R HA 0.318 4.658 4.340 0.000 0.000 0.369 360 R C 1.123 177.400 176.300 -0.039 0.000 1.042 360 R CA 0.269 56.337 56.100 -0.052 0.000 1.120 360 R CB 0.481 30.753 30.300 -0.047 0.000 1.353 360 R HN 0.479 nan 8.270 nan 0.000 0.564 361 G N 1.847 110.601 108.800 -0.076 0.000 2.153 361 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 361 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 361 G C 0.140 175.067 174.900 0.046 0.000 0.994 361 G CA -0.002 45.071 45.100 -0.045 0.000 0.698 361 G HN 0.282 nan 8.290 nan 0.000 0.521 362 I N 0.603 121.159 120.570 -0.023 0.000 2.291 362 I HA 0.330 4.500 4.170 0.000 0.000 0.292 362 I C 1.219 177.314 176.117 -0.038 0.000 1.064 362 I CA -0.853 60.477 61.300 0.049 0.000 1.269 362 I CB 0.509 38.529 38.000 0.034 0.000 1.418 362 I HN 0.064 nan 8.210 nan 0.000 0.485 363 Y N 5.268 125.463 120.300 -0.175 0.000 2.490 363 Y HA 0.210 4.760 4.550 0.000 0.000 0.285 363 Y C 0.183 175.741 175.900 -0.569 0.000 1.117 363 Y CA 0.353 58.214 58.100 -0.398 0.000 1.262 363 Y CB 0.087 38.191 38.460 -0.593 0.000 1.043 363 Y HN 0.304 nan 8.280 nan 0.000 0.553 364 F N -1.518 118.527 119.950 0.159 0.000 2.578 364 F HA 0.368 4.895 4.527 0.000 0.000 0.311 364 F C 0.226 176.006 175.800 -0.034 0.000 1.094 364 F CA -1.772 56.265 58.000 0.061 0.000 0.923 364 F CB 1.028 40.055 39.000 0.046 0.000 1.230 364 F HN -0.479 nan 8.300 nan 0.000 0.450 365 T N 1.971 116.592 114.554 0.111 0.000 2.902 365 T HA 0.178 4.528 4.350 0.000 0.000 0.301 365 T C -0.339 174.249 174.700 -0.187 0.000 1.012 365 T CA 0.115 62.160 62.100 -0.091 0.000 1.151 365 T CB 0.413 69.210 68.868 -0.117 0.000 0.946 365 T HN 0.419 nan 8.240 nan 0.000 0.542 366 Q N 2.770 122.372 119.800 -0.330 0.000 2.341 366 Q HA 0.323 4.663 4.340 0.000 0.000 0.268 366 Q C -1.393 174.264 176.000 -0.571 0.000 1.013 366 Q CA -0.666 54.874 55.803 -0.439 0.000 0.798 366 Q CB 1.181 29.683 28.738 -0.392 0.000 1.253 366 Q HN 0.502 nan 8.270 nan 0.000 0.457 367 D N 3.765 123.875 120.400 -0.484 0.000 2.329 367 D HA 0.269 4.909 4.640 0.000 0.000 0.232 367 D C -1.084 175.082 176.300 -0.223 0.000 1.088 367 D CA -0.189 53.688 54.000 -0.205 0.000 0.835 367 D CB 0.442 41.259 40.800 0.029 0.000 1.078 367 D HN 0.463 nan 8.370 nan 0.000 0.495 371 M N 4.154 123.831 119.600 0.129 0.000 2.260 371 M HA 0.242 4.722 4.480 0.000 0.000 0.348 371 M C -2.716 173.566 176.300 -0.031 0.000 1.342 371 M CA -1.055 54.282 55.300 0.062 0.000 1.040 371 M CB -0.323 32.343 32.600 0.111 0.000 1.810 371 M HN -0.138 nan 8.290 nan 0.000 0.453 372 P HA 0.172 nan 4.420 nan 0.000 0.267 372 P C -0.359 176.851 177.300 -0.150 0.000 1.200 372 P CA -0.017 63.043 63.100 -0.067 0.000 0.772 372 P CB 0.324 31.996 31.700 -0.047 0.000 0.855 373 G N 1.058 109.786 108.800 -0.119 0.000 2.503 373 G HA2 0.431 4.391 3.960 0.000 0.000 0.257 373 G HA3 0.431 4.391 3.960 0.000 0.000 0.257 373 G C -0.803 174.020 174.900 -0.127 0.000 1.214 373 G CA -0.380 44.624 45.100 -0.160 0.000 0.839 373 G HN 0.361 nan 8.290 nan 0.000 0.559 374 V N 2.741 122.563 119.914 -0.153 0.000 2.435 374 V HA 0.311 4.431 4.120 0.000 0.000 0.290 374 V C 0.480 176.539 176.094 -0.058 0.000 1.030 374 V CA -0.658 61.578 62.300 -0.108 0.000 0.881 374 V CB 1.602 33.327 31.823 -0.164 0.000 0.983 374 V HN 0.836 nan 8.190 nan 0.000 0.445 375 M N 8.756 128.338 119.600 -0.029 0.000 2.227 375 M HA 0.278 4.758 4.480 0.000 0.000 0.349 375 M C -2.279 173.949 176.300 -0.119 0.000 1.443 375 M CA -1.327 53.927 55.300 -0.077 0.000 1.110 375 M CB 1.038 33.544 32.600 -0.156 0.000 1.773 375 M HN 0.384 nan 8.290 nan 0.000 0.463 376 P HA 0.124 nan 4.420 nan 0.000 0.275 376 P C -1.267 175.873 177.300 -0.266 0.000 1.227 376 P CA -0.252 62.798 63.100 -0.084 0.000 0.781 376 P CB 0.806 32.546 31.700 0.066 0.000 0.906 377 V N 2.921 122.652 119.914 -0.304 0.000 2.378 377 V HA 0.499 4.619 4.120 0.000 0.000 0.288 377 V C 0.449 176.250 176.094 -0.489 0.000 1.016 377 V CA -0.824 61.208 62.300 -0.446 0.000 0.840 377 V CB 1.202 32.710 31.823 -0.525 0.000 0.994 377 V HN 0.686 nan 8.190 nan 0.000 0.431 378 A N 3.890 126.363 122.820 -0.578 0.000 2.276 378 A HA 0.821 5.141 4.320 0.000 0.000 0.300 378 A C 0.060 177.398 177.584 -0.410 0.000 1.235 378 A CA -0.212 51.523 52.037 -0.503 0.000 0.867 378 A CB 0.997 19.580 19.000 -0.696 0.000 1.137 378 A HN 0.845 nan 8.150 nan 0.000 0.527 379 S N 1.462 116.992 115.700 -0.284 0.000 2.535 379 S HA 0.718 5.188 4.470 0.000 0.000 0.272 379 S C -0.537 173.968 174.600 -0.158 0.000 1.149 379 S CA 0.418 58.481 58.200 -0.229 0.000 0.888 379 S CB 1.244 64.388 63.200 -0.094 0.000 1.110 379 S HN 2.606 nan 8.310 nan 0.000 0.463 380 G N 1.826 110.515 108.800 -0.185 0.000 2.949 380 G HA2 0.443 4.403 3.960 0.000 0.000 0.658 380 G HA3 0.443 4.403 3.960 0.000 0.000 0.658 380 G C 0.837 175.577 174.900 -0.266 0.000 1.194 380 G CA 0.297 45.295 45.100 -0.169 0.000 1.204 380 G HN 2.143 nan 8.290 nan 0.000 0.524 381 G N 0.367 109.030 108.800 -0.228 0.000 2.221 381 G HA2 0.008 3.968 3.960 0.000 0.000 0.265 381 G HA3 0.008 3.968 3.960 0.000 0.000 0.265 381 G C 0.568 175.427 174.900 -0.068 0.000 1.041 381 G CA 0.979 45.926 45.100 -0.255 0.000 0.807 381 G HN 2.301 nan 8.290 nan 0.000 0.502 382 I N -2.146 118.385 120.570 -0.064 0.000 2.525 382 I HA 0.963 5.133 4.170 0.000 0.000 0.301 382 I C 0.164 176.500 176.117 0.365 0.000 0.992 382 I CA -1.390 59.965 61.300 0.091 0.000 1.162 382 I CB 1.725 39.614 38.000 -0.185 0.000 1.332 382 I HN 0.337 nan 8.210 nan 0.000 0.458 383 H N 1.718 121.157 119.070 0.614 0.000 2.947 383 H HA 0.460 5.016 4.556 0.000 0.000 0.290 383 H C 0.681 176.126 175.328 0.195 0.000 1.430 383 H CA -0.418 55.763 56.048 0.222 0.000 1.189 383 H CB 0.575 30.206 29.762 -0.218 0.000 1.875 383 H HN 0.357 nan 8.280 nan 0.000 0.568 384 V N -2.835 117.208 119.914 0.215 0.000 2.370 384 V HA -0.274 3.846 4.120 0.000 0.000 0.252 384 V C 1.371 177.449 176.094 -0.026 0.000 1.068 384 V CA 1.940 64.222 62.300 -0.029 0.000 1.061 384 V CB -1.280 30.453 31.823 -0.151 0.000 0.656 384 V HN 0.788 nan 8.190 nan 0.000 0.455 385 W N -0.229 121.183 121.300 0.186 0.000 2.465 385 W HA 0.019 4.679 4.660 0.000 0.000 0.268 385 W C 2.620 179.096 176.519 -0.071 0.000 1.242 385 W CA 1.171 58.542 57.345 0.044 0.000 1.248 385 W CB -0.451 29.074 29.460 0.108 0.000 1.118 385 W HN 0.366 nan 8.180 nan 0.000 0.587 386 H N -0.936 118.237 119.070 0.171 0.000 2.535 386 H HA -0.001 4.555 4.556 0.000 0.000 0.273 386 H C 1.908 177.326 175.328 0.150 0.000 0.983 386 H CA 1.025 57.141 56.048 0.113 0.000 1.238 386 H CB -0.454 29.322 29.762 0.024 0.000 1.412 386 H HN 0.162 nan 8.280 nan 0.000 0.562 387 M N 1.539 121.284 119.600 0.242 0.000 2.088 387 M HA -0.100 4.380 4.480 0.000 0.000 0.256 387 M C -0.930 175.466 176.300 0.160 0.000 1.071 387 M CA 1.735 57.150 55.300 0.192 0.000 1.097 387 M CB -0.970 31.677 32.600 0.079 0.000 1.315 387 M HN 0.065 nan 8.290 nan 0.000 0.406 388 P HA -0.107 nan 4.420 nan 0.000 0.215 388 P C 1.156 178.530 177.300 0.123 0.000 1.157 388 P CA 2.298 65.467 63.100 0.115 0.000 0.868 388 P CB -0.360 31.409 31.700 0.115 0.000 0.788 389 A N -0.711 122.198 122.820 0.149 0.000 1.902 389 A HA -0.172 4.148 4.320 0.000 0.000 0.217 389 A C 2.239 179.903 177.584 0.132 0.000 1.181 389 A CA 1.508 53.621 52.037 0.127 0.000 0.623 389 A CB -1.677 17.413 19.000 0.149 0.000 0.818 389 A HN 0.102 nan 8.150 nan 0.000 0.443 390 L N -0.575 120.766 121.223 0.198 0.000 2.017 390 L HA -0.162 4.178 4.340 0.000 0.000 0.208 390 L C 2.527 179.577 176.870 0.299 0.000 1.073 390 L CA 1.170 56.188 54.840 0.297 0.000 0.745 390 L CB -0.622 41.598 42.059 0.269 0.000 0.894 390 L HN 0.245 nan 8.230 nan 0.000 0.432 391 V N -0.358 119.674 119.914 0.196 0.000 2.407 391 V HA -0.256 3.864 4.120 0.000 0.000 0.248 391 V C 2.578 178.740 176.094 0.113 0.000 1.055 391 V CA 1.778 64.169 62.300 0.152 0.000 1.049 391 V CB -0.531 31.356 31.823 0.108 0.000 0.662 391 V HN 0.489 nan 8.190 nan 0.000 0.455 392 E N 0.243 120.492 120.200 0.082 0.000 2.072 392 E HA -0.181 4.169 4.350 0.000 0.000 0.191 392 E C 2.154 178.742 176.600 -0.020 0.000 0.985 392 E CA 1.475 57.895 56.400 0.033 0.000 0.801 392 E CB -0.070 29.648 29.700 0.029 0.000 0.750 392 E HN 0.617 nan 8.360 nan 0.000 0.452 393 I N -0.441 120.087 120.570 -0.070 0.000 2.233 393 I HA -0.218 3.952 4.170 0.000 0.000 0.243 393 I C 1.928 177.827 176.117 -0.363 0.000 1.093 393 I CA 1.001 62.121 61.300 -0.300 0.000 1.380 393 I CB -0.165 37.509 38.000 -0.543 0.000 1.067 393 I HN 0.022 nan 8.210 nan 0.000 0.413 394 F N 0.241 120.191 119.950 -0.001 0.000 2.505 394 F HA 0.334 4.861 4.527 0.000 0.000 0.289 394 F C 1.660 177.463 175.800 0.006 0.000 1.101 394 F CA 0.621 58.619 58.000 -0.003 0.000 1.446 394 F CB -0.658 38.337 39.000 -0.008 0.000 1.123 394 F HN 0.141 nan 8.300 nan 0.000 0.564 395 G N 0.744 109.648 108.800 0.173 0.000 2.598 395 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 395 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 395 G C 0.245 175.218 174.900 0.122 0.000 1.302 395 G CA 0.197 45.367 45.100 0.117 0.000 0.903 395 G HN 0.161 nan 8.290 nan 0.000 0.575 396 D N 0.562 121.016 120.400 0.089 0.000 2.194 396 D HA 0.083 4.723 4.640 0.000 0.000 0.204 396 D C 0.934 177.273 176.300 0.064 0.000 0.964 396 D CA 1.125 55.169 54.000 0.074 0.000 0.846 396 D CB -0.121 40.720 40.800 0.069 0.000 0.962 396 D HN 0.366 nan 8.370 nan 0.000 0.490 397 D N 0.897 121.339 120.400 0.070 0.000 2.608 397 D HA 0.445 5.085 4.640 0.000 0.000 0.224 397 D C -0.338 175.979 176.300 0.027 0.000 1.123 397 D CA 0.149 54.178 54.000 0.049 0.000 1.030 397 D CB 0.072 40.906 40.800 0.056 0.000 1.093 397 D HN 0.021 nan 8.370 nan 0.000 0.497 398 A N 0.240 123.046 122.820 -0.023 0.000 2.608 398 A HA 0.504 4.824 4.320 0.000 0.000 0.292 398 A C -1.141 176.349 177.584 -0.157 0.000 1.066 398 A CA -0.772 51.185 52.037 -0.133 0.000 0.676 398 A CB 1.466 20.350 19.000 -0.195 0.000 1.277 398 A HN 0.381 nan 8.150 nan 0.000 0.413 399 C N 2.138 121.291 119.300 -0.245 0.000 2.329 399 C HA 0.774 5.234 4.460 0.000 0.000 0.329 399 C C -0.681 174.169 174.990 -0.234 0.000 1.275 399 C CA -0.548 58.371 59.018 -0.166 0.000 1.726 399 C CB -1.012 26.635 27.740 -0.155 0.000 2.291 399 C HN 0.652 nan 8.230 nan 0.000 0.514 400 L N 6.518 127.659 121.223 -0.137 0.000 2.287 400 L HA 0.515 4.855 4.340 0.000 0.000 0.287 400 L C -0.130 176.598 176.870 -0.237 0.000 1.022 400 L CA -0.116 54.589 54.840 -0.224 0.000 0.814 400 L CB 1.132 43.177 42.059 -0.022 0.000 1.217 400 L HN 0.637 nan 8.230 nan 0.000 0.420 401 Q N 3.443 122.948 119.800 -0.491 0.000 2.333 401 Q HA 0.531 4.871 4.340 0.000 0.000 0.267 401 Q C -1.502 174.139 176.000 -0.598 0.000 1.012 401 Q CA -0.463 55.133 55.803 -0.345 0.000 0.824 401 Q CB 2.557 31.178 28.738 -0.196 0.000 1.290 401 Q HN 0.432 nan 8.270 nan 0.000 0.449 402 F N 0.980 120.902 119.950 -0.046 0.000 2.552 402 F HA 0.330 4.857 4.527 0.000 0.000 0.369 402 F C 0.878 176.653 175.800 -0.042 0.000 1.112 402 F CA -0.670 57.300 58.000 -0.050 0.000 1.129 402 F CB 1.178 40.151 39.000 -0.046 0.000 1.360 402 F HN 0.748 nan 8.300 nan 0.000 0.473 403 G N 1.416 110.253 108.800 0.062 0.000 2.607 403 G HA2 0.021 3.981 3.960 0.000 0.000 0.215 403 G HA3 0.021 3.981 3.960 0.000 0.000 0.215 403 G C 1.798 176.738 174.900 0.068 0.000 1.275 403 G CA 0.651 45.780 45.100 0.049 0.000 0.842 403 G HN 0.717 nan 8.290 nan 0.000 0.555 404 G N 0.693 109.524 108.800 0.051 0.000 2.475 404 G HA2 0.018 3.978 3.960 0.000 0.000 0.220 404 G HA3 0.018 3.978 3.960 0.000 0.000 0.220 404 G C 1.705 176.623 174.900 0.031 0.000 1.125 404 G CA 1.415 46.557 45.100 0.069 0.000 0.755 404 G HN 0.718 nan 8.290 nan 0.000 0.565 405 G N -0.741 108.021 108.800 -0.065 0.000 2.559 405 G HA2 0.093 4.053 3.960 0.000 0.000 0.216 405 G HA3 0.093 4.053 3.960 0.000 0.000 0.216 405 G C 1.514 176.453 174.900 0.065 0.000 1.126 405 G CA 1.641 46.600 45.100 -0.235 0.000 0.778 405 G HN 0.432 nan 8.290 nan 0.000 0.543 406 T N 0.179 114.829 114.554 0.159 0.000 3.114 406 T HA 0.108 4.458 4.350 0.000 0.000 0.240 406 T C 1.944 176.761 174.700 0.196 0.000 0.983 406 T CA -0.087 62.112 62.100 0.164 0.000 1.151 406 T CB -0.022 68.902 68.868 0.093 0.000 0.974 406 T HN 0.058 nan 8.240 nan 0.000 0.442 407 L N 1.533 122.849 121.223 0.154 0.000 2.610 407 L HA 0.291 4.631 4.340 0.000 0.000 0.232 407 L C 2.158 179.147 176.870 0.199 0.000 1.149 407 L CA 0.698 55.620 54.840 0.136 0.000 0.872 407 L CB -0.187 41.916 42.059 0.074 0.000 0.992 407 L HN 0.358 nan 8.230 nan 0.000 0.447 408 G N -3.017 105.975 108.800 0.320 0.000 3.126 408 G HA2 -0.056 3.904 3.960 0.000 0.000 0.224 408 G HA3 -0.056 3.904 3.960 0.000 0.000 0.224 408 G C 0.455 175.587 174.900 0.386 0.000 1.142 408 G CA -0.292 45.050 45.100 0.404 0.000 0.759 408 G HN 0.260 nan 8.290 nan 0.000 0.550 409 H N 1.974 121.203 119.070 0.266 0.000 2.848 409 H HA 0.106 4.662 4.556 0.000 0.000 0.341 409 H C -1.128 174.177 175.328 -0.038 0.000 1.060 409 H CA -1.169 54.894 56.048 0.026 0.000 1.444 409 H CB 2.118 31.905 29.762 0.042 0.000 1.446 409 H HN 0.001 nan 8.280 nan 0.000 0.583 410 P HA -0.138 nan 4.420 nan 0.000 0.221 410 P C 0.710 178.240 177.300 0.384 0.000 1.145 410 P CA 1.089 64.178 63.100 -0.019 0.000 0.795 410 P CB 0.078 31.671 31.700 -0.180 0.000 0.775 411 W N 0.208 121.698 121.300 0.316 0.000 3.278 411 W HA 0.500 5.160 4.660 0.000 0.000 0.308 411 W C 1.137 177.708 176.519 0.086 0.000 1.253 411 W CA 0.499 57.952 57.345 0.179 0.000 1.759 411 W CB -0.653 28.905 29.460 0.163 0.000 1.093 411 W HN 0.056 nan 8.180 nan 0.000 0.648 412 G N 0.752 109.734 108.800 0.304 0.000 2.498 412 G HA2 -0.272 3.688 3.960 0.000 0.000 0.651 412 G HA3 -0.272 3.688 3.960 0.000 0.000 0.651 412 G C 0.588 175.525 174.900 0.061 0.000 1.284 412 G CA -0.202 44.984 45.100 0.143 0.000 0.950 412 G HN -0.051 nan 8.290 nan 0.000 0.511 413 N N -0.006 118.703 118.700 0.014 0.000 2.106 413 N HA 0.037 4.777 4.740 0.000 0.000 0.188 413 N C 2.743 178.200 175.510 -0.088 0.000 1.029 413 N CA 2.541 55.574 53.050 -0.029 0.000 0.848 413 N CB -0.721 37.740 38.487 -0.043 0.000 1.007 413 N HN 1.078 nan 8.380 nan 0.000 0.423 414 A N 1.537 124.293 122.820 -0.107 0.000 1.858 414 A HA -0.062 4.258 4.320 0.000 0.000 0.216 414 A C -0.204 177.295 177.584 -0.142 0.000 1.190 414 A CA 1.470 53.428 52.037 -0.132 0.000 0.617 414 A CB -1.569 17.349 19.000 -0.137 0.000 0.827 414 A HN 0.234 nan 8.150 nan 0.000 0.443 415 P HA -0.055 nan 4.420 nan 0.000 0.217 415 P C 1.713 178.660 177.300 -0.588 0.000 1.150 415 P CA 1.586 64.519 63.100 -0.279 0.000 0.832 415 P CB -0.346 31.270 31.700 -0.140 0.000 0.787 416 G N 0.305 108.755 108.800 -0.584 0.000 2.440 416 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 416 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 416 G C 1.659 176.462 174.900 -0.160 0.000 1.154 416 G CA 1.006 45.906 45.100 -0.334 0.000 0.767 416 G HN 0.316 nan 8.290 nan 0.000 0.552 417 A N 1.220 123.957 122.820 -0.138 0.000 1.877 417 A HA 0.268 4.588 4.320 0.000 0.000 0.216 417 A C 2.840 180.352 177.584 -0.121 0.000 1.186 417 A CA 2.326 54.299 52.037 -0.108 0.000 0.620 417 A CB -0.884 18.059 19.000 -0.094 0.000 0.822 417 A HN 0.839 nan 8.150 nan 0.000 0.443 418 A N -0.182 122.559 122.820 -0.131 0.000 1.933 418 A HA 0.139 4.459 4.320 0.000 0.000 0.218 418 A C 2.479 180.000 177.584 -0.105 0.000 1.175 418 A CA 2.123 54.098 52.037 -0.103 0.000 0.628 418 A CB -0.959 17.986 19.000 -0.091 0.000 0.814 418 A HN 1.056 nan 8.150 nan 0.000 0.444 419 A N 0.300 123.032 122.820 -0.147 0.000 1.902 419 A HA -0.222 4.098 4.320 0.000 0.000 0.217 419 A C 1.901 179.400 177.584 -0.141 0.000 1.181 419 A CA 1.806 53.772 52.037 -0.119 0.000 0.623 419 A CB -0.824 18.134 19.000 -0.071 0.000 0.818 419 A HN 0.708 nan 8.150 nan 0.000 0.443 420 N N -1.190 117.392 118.700 -0.197 0.000 2.142 420 N HA -0.156 4.584 4.740 0.000 0.000 0.186 420 N C 1.979 177.367 175.510 -0.203 0.000 1.023 420 N CA 1.272 54.124 53.050 -0.330 0.000 0.852 420 N CB -0.125 38.071 38.487 -0.485 0.000 0.998 420 N HN 0.412 nan 8.380 nan 0.000 0.424 421 R N 1.261 121.687 120.500 -0.123 0.000 2.073 421 R HA -0.023 4.317 4.340 0.000 0.000 0.234 421 R C 1.794 178.073 176.300 -0.034 0.000 1.134 421 R CA 1.100 57.162 56.100 -0.064 0.000 0.952 421 R CB -0.826 29.445 30.300 -0.048 0.000 0.850 421 R HN 0.001 nan 8.270 nan 0.000 0.433 422 V N 1.091 120.995 119.914 -0.016 0.000 2.252 422 V HA -0.286 3.834 4.120 0.000 0.000 0.249 422 V C 2.402 178.496 176.094 0.001 0.000 1.056 422 V CA 2.155 64.480 62.300 0.041 0.000 1.022 422 V CB -1.160 30.726 31.823 0.105 0.000 0.641 422 V HN 0.566 nan 8.190 nan 0.000 0.445 423 A N -0.191 122.598 122.820 -0.052 0.000 1.892 423 A HA -0.250 4.070 4.320 0.000 0.000 0.218 423 A C 2.197 179.755 177.584 -0.043 0.000 1.188 423 A CA 2.392 54.384 52.037 -0.075 0.000 0.631 423 A CB -0.683 18.233 19.000 -0.141 0.000 0.822 423 A HN 0.485 nan 8.150 nan 0.000 0.447 424 L N 0.010 121.209 121.223 -0.040 0.000 2.017 424 L HA -0.169 4.171 4.340 0.000 0.000 0.208 424 L C 2.225 179.097 176.870 0.003 0.000 1.073 424 L CA 2.592 57.432 54.840 0.000 0.000 0.745 424 L CB -0.707 41.359 42.059 0.011 0.000 0.894 424 L HN 0.533 nan 8.230 nan 0.000 0.432 425 E N -0.332 119.864 120.200 -0.006 0.000 2.110 425 E HA -0.208 4.142 4.350 0.000 0.000 0.193 425 E C 2.164 178.750 176.600 -0.022 0.000 0.988 425 E CA 1.047 57.442 56.400 -0.009 0.000 0.804 425 E CB -0.326 29.368 29.700 -0.009 0.000 0.745 425 E HN 0.680 nan 8.360 nan 0.000 0.458 426 A N 1.037 123.840 122.820 -0.028 0.000 1.883 426 A HA -0.224 4.096 4.320 0.000 0.000 0.217 426 A C 2.481 180.050 177.584 -0.025 0.000 1.186 426 A CA 1.441 53.452 52.037 -0.043 0.000 0.624 426 A CB -0.973 18.003 19.000 -0.039 0.000 0.822 426 A HN 0.369 nan 8.150 nan 0.000 0.444 427 C N -1.128 118.168 119.300 -0.007 0.000 2.429 427 C HA -0.075 4.385 4.460 0.000 0.000 0.277 427 C C 3.056 178.054 174.990 0.015 0.000 1.262 427 C CA 1.513 60.538 59.018 0.011 0.000 1.733 427 C CB -1.562 26.197 27.740 0.031 0.000 2.010 427 C HN 0.661 nan 8.230 nan 0.000 0.483 428 T N 0.106 114.668 114.554 0.014 0.000 2.708 428 T HA -0.255 4.095 4.350 0.000 0.000 0.266 428 T C 1.878 176.580 174.700 0.004 0.000 1.037 428 T CA 1.697 63.807 62.100 0.017 0.000 1.146 428 T CB -0.414 68.465 68.868 0.019 0.000 0.865 428 T HN 0.658 nan 8.240 nan 0.000 0.435 429 Q N 0.645 120.438 119.800 -0.011 0.000 2.061 429 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 429 Q C 2.528 178.517 176.000 -0.019 0.000 0.984 429 Q CA 1.629 57.418 55.803 -0.023 0.000 0.846 429 Q CB -0.332 28.377 28.738 -0.048 0.000 0.902 429 Q HN 0.534 nan 8.270 nan 0.000 0.421 430 A N 1.497 124.306 122.820 -0.018 0.000 1.865 430 A HA -0.255 4.065 4.320 0.000 0.000 0.217 430 A C 2.161 179.745 177.584 0.000 0.000 1.191 430 A CA 1.717 53.748 52.037 -0.010 0.000 0.623 430 A CB -0.834 18.163 19.000 -0.005 0.000 0.826 430 A HN 0.452 nan 8.150 nan 0.000 0.444 431 R N 0.058 120.563 120.500 0.008 0.000 2.083 431 R HA -0.175 4.165 4.340 0.000 0.000 0.237 431 R C 1.918 178.223 176.300 0.009 0.000 1.137 431 R CA 1.973 58.081 56.100 0.014 0.000 0.951 431 R CB -0.615 29.698 30.300 0.022 0.000 0.851 431 R HN 0.744 nan 8.270 nan 0.000 0.434 432 N N 0.102 118.806 118.700 0.007 0.000 2.272 432 N HA -0.166 4.574 4.740 0.000 0.000 0.185 432 N C 1.000 176.509 175.510 -0.001 0.000 1.014 432 N CA 1.124 54.177 53.050 0.004 0.000 0.870 432 N CB -0.021 38.467 38.487 0.002 0.000 0.975 432 N HN 0.450 nan 8.380 nan 0.000 0.433 433 E N -0.406 119.791 120.200 -0.005 0.000 2.489 433 E HA 0.053 4.403 4.350 0.000 0.000 0.193 433 E C 0.926 177.524 176.600 -0.003 0.000 1.057 433 E CA 0.063 56.458 56.400 -0.008 0.000 0.866 433 E CB 0.368 30.059 29.700 -0.014 0.000 0.916 433 E HN 0.448 nan 8.360 nan 0.000 0.500 434 G N 1.822 110.622 108.800 0.001 0.000 2.159 434 G HA2 -0.246 3.714 3.960 0.000 0.000 0.227 434 G HA3 -0.246 3.714 3.960 0.000 0.000 0.227 434 G C 0.168 175.071 174.900 0.005 0.000 0.986 434 G CA -0.451 44.651 45.100 0.003 0.000 0.651 434 G HN 0.075 nan 8.290 nan 0.000 0.523 435 R N 0.624 121.127 120.500 0.005 0.000 2.543 435 R HA 0.319 4.659 4.340 0.000 0.000 0.277 435 R C -0.736 175.572 176.300 0.014 0.000 1.074 435 R CA -0.403 55.703 56.100 0.009 0.000 1.076 435 R CB 0.676 30.981 30.300 0.008 0.000 0.993 435 R HN 0.191 nan 8.270 nan 0.000 0.459 436 D N 3.399 123.809 120.400 0.016 0.000 2.393 436 D HA 0.055 4.695 4.640 0.000 0.000 0.232 436 D C 1.115 177.430 176.300 0.026 0.000 1.192 436 D CA -0.127 53.884 54.000 0.019 0.000 0.882 436 D CB 0.692 41.501 40.800 0.016 0.000 1.038 436 D HN 0.421 nan 8.370 nan 0.000 0.499 437 L N 3.024 124.265 121.223 0.030 0.000 2.191 437 L HA -0.143 4.197 4.340 0.000 0.000 0.212 437 L C 2.323 179.221 176.870 0.047 0.000 1.103 437 L CA 1.040 55.905 54.840 0.041 0.000 0.769 437 L CB -0.255 41.831 42.059 0.046 0.000 0.908 437 L HN 0.446 nan 8.230 nan 0.000 0.438 438 A N 1.032 123.874 122.820 0.036 0.000 1.972 438 A HA -0.183 4.137 4.320 0.000 0.000 0.219 438 A C 2.303 179.910 177.584 0.038 0.000 1.169 438 A CA 1.726 53.784 52.037 0.035 0.000 0.635 438 A CB -0.299 18.714 19.000 0.021 0.000 0.810 438 A HN 0.582 nan 8.150 nan 0.000 0.446 439 R N -1.517 119.005 120.500 0.035 0.000 2.369 439 R HA 0.270 4.610 4.340 0.000 0.000 0.210 439 R C 0.874 177.199 176.300 0.042 0.000 0.881 439 R CA 0.576 56.697 56.100 0.035 0.000 1.031 439 R CB 0.025 30.340 30.300 0.025 0.000 1.184 439 R HN 0.429 nan 8.270 nan 0.000 0.581 440 E N 1.228 121.453 120.200 0.043 0.000 2.481 440 E HA 0.123 4.473 4.350 0.000 0.000 0.198 440 E C 1.485 178.122 176.600 0.060 0.000 1.027 440 E CA 0.176 56.603 56.400 0.046 0.000 0.900 440 E CB 0.877 30.597 29.700 0.033 0.000 0.993 440 E HN 0.484 nan 8.360 nan 0.000 0.482 441 G N 1.695 110.538 108.800 0.071 0.000 2.476 441 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 441 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 441 G C 1.517 176.490 174.900 0.121 0.000 1.164 441 G CA 0.979 46.132 45.100 0.089 0.000 0.768 441 G HN 0.387 nan 8.290 nan 0.000 0.560 442 G N 0.904 109.794 108.800 0.150 0.000 2.491 442 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 442 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 442 G C 1.493 176.498 174.900 0.176 0.000 1.180 442 G CA 1.437 46.666 45.100 0.215 0.000 0.774 442 G HN 0.356 nan 8.290 nan 0.000 0.562 443 D N 0.169 120.636 120.400 0.112 0.000 2.104 443 D HA -0.110 4.530 4.640 0.000 0.000 0.194 443 D C 2.802 179.139 176.300 0.061 0.000 0.994 443 D CA 1.050 55.099 54.000 0.081 0.000 0.830 443 D CB -0.630 40.204 40.800 0.056 0.000 0.959 443 D HN 0.212 nan 8.370 nan 0.000 0.452 444 V N 1.476 121.420 119.914 0.049 0.000 2.287 444 V HA -0.228 3.892 4.120 0.000 0.000 0.248 444 V C 2.483 178.578 176.094 0.002 0.000 1.053 444 V CA 1.076 63.389 62.300 0.022 0.000 1.027 444 V CB -0.247 31.587 31.823 0.020 0.000 0.646 444 V HN 0.185 nan 8.190 nan 0.000 0.447 445 I N -0.285 120.282 120.570 -0.005 0.000 2.252 445 I HA -0.153 4.018 4.170 0.000 0.000 0.245 445 I C 2.658 178.698 176.117 -0.128 0.000 1.102 445 I CA 1.516 62.745 61.300 -0.119 0.000 1.385 445 I CB -1.147 36.705 38.000 -0.247 0.000 1.064 445 I HN 0.300 nan 8.210 nan 0.000 0.414 446 R N 0.259 120.759 120.500 0.000 0.000 2.091 446 R HA -0.139 4.201 4.340 0.000 0.000 0.238 446 R C 2.467 178.795 176.300 0.047 0.000 1.136 446 R CA 1.756 57.894 56.100 0.063 0.000 0.959 446 R CB -0.238 30.156 30.300 0.157 0.000 0.856 446 R HN 0.269 nan 8.270 nan 0.000 0.437 447 S N 0.343 116.070 115.700 0.045 0.000 2.382 447 S HA -0.133 4.337 4.470 0.000 0.000 0.228 447 S C 1.958 176.609 174.600 0.086 0.000 1.027 447 S CA 1.221 59.454 58.200 0.055 0.000 0.991 447 S CB -0.065 63.151 63.200 0.028 0.000 0.823 447 S HN 0.486 nan 8.310 nan 0.000 0.469 448 A N 0.575 123.427 122.820 0.053 0.000 1.897 448 A HA -0.091 4.229 4.320 0.000 0.000 0.215 448 A C 2.366 180.011 177.584 0.101 0.000 1.181 448 A CA 1.345 53.448 52.037 0.110 0.000 0.620 448 A CB -1.141 17.880 19.000 0.036 0.000 0.821 448 A HN 0.645 nan 8.150 nan 0.000 0.443 449 c N -0.264 118.326 118.600 -0.016 0.000 2.425 449 c HA -0.052 4.518 4.570 0.000 0.000 0.277 449 c C 2.596 176.691 174.090 0.008 0.000 1.280 449 c CA 1.068 57.365 56.329 -0.053 0.000 1.744 449 c CB -1.122 41.319 42.510 -0.116 0.000 1.989 449 c HN 0.583 nan 8.230 nan 0.000 0.491 450 K N -0.479 119.956 120.400 0.059 0.000 2.057 450 K HA -0.197 4.123 4.320 0.000 0.000 0.207 450 K C 1.891 178.556 176.600 0.109 0.000 1.049 450 K CA 1.815 58.149 56.287 0.078 0.000 0.931 450 K CB -0.244 32.312 32.500 0.093 0.000 0.714 450 K HN 0.696 nan 8.250 nan 0.000 0.440 451 W N 1.567 122.857 121.300 -0.017 0.000 2.409 451 W HA 0.007 4.667 4.660 0.000 0.000 0.299 451 W C 0.707 177.222 176.519 -0.007 0.000 1.203 451 W CA 0.814 58.152 57.345 -0.011 0.000 1.298 451 W CB 0.083 29.533 29.460 -0.016 0.000 1.127 451 W HN -0.220 nan 8.180 nan 0.000 0.528 452 S N 0.619 116.215 115.700 -0.174 0.000 2.433 452 S HA 0.286 4.756 4.470 0.000 0.000 0.310 452 S C -1.519 172.960 174.600 -0.201 0.000 1.097 452 S CA -1.594 56.379 58.200 -0.378 0.000 1.103 452 S CB 1.328 64.426 63.200 -0.170 0.000 0.992 452 S HN -0.156 nan 8.310 nan 0.000 0.469 453 P HA -0.049 nan 4.420 nan 0.000 0.216 453 P C 0.968 178.185 177.300 -0.138 0.000 1.153 453 P CA 1.000 64.091 63.100 -0.016 0.000 0.848 453 P CB 0.185 31.980 31.700 0.158 0.000 0.787 454 E N -0.407 119.724 120.200 -0.115 0.000 2.033 454 E HA -0.190 4.160 4.350 0.000 0.000 0.199 454 E C 1.896 178.371 176.600 -0.207 0.000 1.011 454 E CA 0.960 57.214 56.400 -0.243 0.000 0.815 454 E CB -1.435 28.188 29.700 -0.128 0.000 0.755 454 E HN 0.052 nan 8.360 nan 0.000 0.451 455 L N 0.665 121.797 121.223 -0.151 0.000 2.013 455 L HA -0.174 4.166 4.340 0.000 0.000 0.212 455 L C 2.089 178.848 176.870 -0.186 0.000 1.073 455 L CA 2.304 57.061 54.840 -0.138 0.000 0.753 455 L CB -1.177 40.820 42.059 -0.103 0.000 0.890 455 L HN 0.153 nan 8.230 nan 0.000 0.432 456 A N -0.689 122.022 122.820 -0.181 0.000 1.908 456 A HA -0.181 4.139 4.320 0.000 0.000 0.218 456 A C 2.459 179.899 177.584 -0.240 0.000 1.181 456 A CA 2.161 54.102 52.037 -0.160 0.000 0.627 456 A CB -1.173 17.768 19.000 -0.097 0.000 0.818 456 A HN 0.600 nan 8.150 nan 0.000 0.445 457 A N -0.270 122.295 122.820 -0.425 0.000 1.902 457 A HA 0.149 4.469 4.320 0.000 0.000 0.217 457 A C 2.519 179.692 177.584 -0.684 0.000 1.181 457 A CA 2.194 53.834 52.037 -0.661 0.000 0.623 457 A CB -1.018 17.192 19.000 -1.315 0.000 0.818 457 A HN 1.068 nan 8.150 nan 0.000 0.443 458 A N -0.773 121.729 122.820 -0.529 0.000 1.873 458 A HA -0.163 4.157 4.320 0.000 0.000 0.215 458 A C 2.319 179.794 177.584 -0.182 0.000 1.186 458 A CA 1.647 53.464 52.037 -0.367 0.000 0.616 458 A CB -1.394 17.649 19.000 0.072 0.000 0.823 458 A HN 0.626 nan 8.150 nan 0.000 0.442 459 c N -0.630 117.888 118.600 -0.136 0.000 2.401 459 c HA -0.125 4.445 4.570 0.000 0.000 0.276 459 c C 2.694 176.949 174.090 0.275 0.000 1.233 459 c CA 1.284 57.647 56.329 0.056 0.000 1.753 459 c CB -1.148 41.285 42.510 -0.128 0.000 2.029 459 c HN 0.657 nan 8.230 nan 0.000 0.478 460 E N 0.838 121.029 120.200 -0.015 0.000 2.077 460 E HA -0.144 4.206 4.350 0.000 0.000 0.193 460 E C 2.210 178.709 176.600 -0.169 0.000 0.989 460 E CA 1.379 57.738 56.400 -0.069 0.000 0.800 460 E CB -0.174 29.440 29.700 -0.144 0.000 0.746 460 E HN 0.501 nan 8.360 nan 0.000 0.452 461 V N -0.353 119.325 119.914 -0.392 0.000 2.379 461 V HA -0.167 3.953 4.120 0.000 0.000 0.245 461 V C 1.701 177.493 176.094 -0.502 0.000 1.044 461 V CA 1.335 63.263 62.300 -0.620 0.000 1.036 461 V CB -0.372 30.752 31.823 -1.165 0.000 0.664 461 V HN 0.340 nan 8.190 nan 0.000 0.453 462 W N 0.036 121.272 121.300 -0.106 0.000 3.123 462 W HA 0.341 5.001 4.660 0.000 0.000 0.383 462 W C 1.884 178.251 176.519 -0.254 0.000 1.102 462 W CA -0.843 56.333 57.345 -0.282 0.000 1.865 462 W CB -0.272 28.805 29.460 -0.638 0.000 1.111 462 W HN 0.288 nan 8.180 nan 0.000 0.621 463 K N 1.466 121.877 120.400 0.019 0.000 2.034 463 K HA -0.226 4.094 4.320 0.000 0.000 0.214 463 K C 1.350 177.721 176.600 -0.381 0.000 1.051 463 K CA 1.978 58.048 56.287 -0.362 0.000 0.931 463 K CB 0.185 32.542 32.500 -0.238 0.000 0.715 463 K HN -0.135 nan 8.250 nan 0.000 0.446 464 E N 0.272 120.352 120.200 -0.200 0.000 2.479 464 E HA 0.013 4.363 4.350 0.000 0.000 0.193 464 E C -0.075 176.455 176.600 -0.118 0.000 1.049 464 E CA 0.091 56.392 56.400 -0.165 0.000 0.870 464 E CB 0.342 29.966 29.700 -0.126 0.000 0.944 464 E HN 0.277 nan 8.360 nan 0.000 0.492 465 I N 2.221 122.748 120.570 -0.071 0.000 2.363 465 I HA 0.140 4.310 4.170 0.000 0.000 0.292 465 I C 0.392 176.503 176.117 -0.010 0.000 1.075 465 I CA 0.092 61.358 61.300 -0.055 0.000 1.333 465 I CB -0.072 37.947 38.000 0.032 0.000 1.415 465 I HN -0.266 nan 8.210 nan 0.000 0.502 466 K N 5.586 125.854 120.400 -0.220 0.000 2.443 466 K HA 0.634 4.954 4.320 0.000 0.000 0.251 466 K C -1.393 174.955 176.600 -0.421 0.000 0.972 466 K CA -0.572 55.636 56.287 -0.132 0.000 0.833 466 K CB 2.470 34.940 32.500 -0.049 0.000 1.317 466 K HN 0.152 nan 8.250 nan 0.000 0.441 467 F N 1.579 121.623 119.950 0.157 0.000 2.532 467 F HA 0.298 4.825 4.527 0.000 0.000 0.365 467 F C -0.568 175.302 175.800 0.117 0.000 1.112 467 F CA -0.553 57.557 58.000 0.184 0.000 1.082 467 F CB 1.489 40.626 39.000 0.228 0.000 1.319 467 F HN 0.285 nan 8.300 nan 0.000 0.457 468 E N 3.943 124.147 120.200 0.006 0.000 2.279 468 E HA 0.501 4.851 4.350 0.000 0.000 0.252 468 E C -1.317 175.092 176.600 -0.318 0.000 0.894 468 E CA -0.440 55.925 56.400 -0.058 0.000 0.785 468 E CB 1.838 31.484 29.700 -0.090 0.000 1.237 468 E HN 0.316 nan 8.360 nan 0.000 0.418 469 F N 0.317 120.315 119.950 0.081 0.000 2.620 469 F HA 0.228 4.755 4.527 0.000 0.000 0.320 469 F C 0.290 176.120 175.800 0.051 0.000 1.069 469 F CA -1.207 56.831 58.000 0.064 0.000 0.953 469 F CB 1.384 40.427 39.000 0.072 0.000 1.322 469 F HN 0.242 nan 8.300 nan 0.000 0.479 470 D N 0.743 121.294 120.400 0.252 0.000 2.488 470 D HA 0.124 4.764 4.640 0.000 0.000 0.238 470 D C -0.546 175.841 176.300 0.146 0.000 1.138 470 D CA 0.534 54.627 54.000 0.154 0.000 0.873 470 D CB 0.769 41.642 40.800 0.122 0.000 1.183 470 D HN 0.410 nan 8.370 nan 0.000 0.458 471 T N 5.543 120.162 114.554 0.109 0.000 2.771 471 T HA 0.164 4.514 4.350 0.000 0.000 0.291 471 T C 1.359 176.106 174.700 0.079 0.000 0.954 471 T CA -0.796 61.361 62.100 0.095 0.000 1.045 471 T CB 0.893 69.814 68.868 0.089 0.000 0.917 471 T HN 0.273 nan 8.240 nan 0.000 0.484 472 I N 1.681 122.292 120.570 0.068 0.000 2.235 472 I HA 0.017 4.187 4.170 0.000 0.000 0.241 472 I C 1.425 177.588 176.117 0.076 0.000 1.085 472 I CA 0.913 62.249 61.300 0.060 0.000 1.378 472 I CB -0.749 37.275 38.000 0.040 0.000 1.076 472 I HN 0.584 nan 8.210 nan 0.000 0.415 473 D N 2.811 123.264 120.400 0.088 0.000 2.608 473 D HA 0.071 4.711 4.640 0.000 0.000 0.224 473 D C 0.079 176.467 176.300 0.146 0.000 1.123 473 D CA 0.095 54.171 54.000 0.127 0.000 1.030 473 D CB -0.187 40.692 40.800 0.132 0.000 1.093 473 D HN 0.095 nan 8.370 nan 0.000 0.497 474 K N 1.517 121.988 120.400 0.119 0.000 2.118 474 K HA 0.321 4.641 4.320 0.000 0.000 0.264 474 K C 0.647 177.315 176.600 0.113 0.000 1.000 474 K CA -0.825 55.524 56.287 0.103 0.000 0.929 474 K CB 1.488 34.033 32.500 0.074 0.000 1.021 474 K HN 0.259 nan 8.250 nan 0.000 0.463 475 L N 0.000 121.277 121.223 0.090 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.886 54.840 0.076 0.000 0.813 475 L CB 0.000 42.078 42.059 0.032 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502