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 3gn0_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRTIGIIGAP FSKGQPRGGV EEGPTVLRKA GLLEKLKEQE CDVKDYGDLP DATA SEQUENCE FADIPNDSPF QIVKNPRSVG KASEQLAGKV AEVKKNGRIS LVLGGDHSLA DATA SEQUENCE IGSISGHARV HPDLGVIWVD AHTDINTPLT TTSGNLHGQP VSFLLKELKG DATA SEQUENCE KIPDVPGFSW VTPCISAKDI VYIGLRDVDP GEHYILKTLG IKYFSMTEVD DATA SEQUENCE RLGIGKVMEE TLSYLLGRKK RPIHLSFDVD GLDPSFTPAT GTPVVGGLTY DATA SEQUENCE REGLYITEEI YKTGLLSGLD IMEVNPSLGK TPEEVTRTVN TAVAITLACF DATA SEQUENCE GLAREGNHKP IDYLN 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.636 174.600 0.059 0.000 1.055 5 S CA 0.000 58.226 58.200 0.044 0.000 1.107 5 S CB 0.000 63.216 63.200 0.026 0.000 0.593 6 R N 2.091 122.634 120.500 0.072 0.000 2.388 6 R HA 0.589 4.931 4.340 0.003 0.000 0.314 6 R C -0.884 175.435 176.300 0.031 0.000 0.959 6 R CA -0.219 55.937 56.100 0.094 0.000 0.851 6 R CB 1.345 31.764 30.300 0.199 0.000 1.168 6 R HN 0.660 nan 8.270 nan 0.000 0.472 7 T N 4.856 119.426 114.554 0.025 0.000 2.806 7 T HA 0.462 4.814 4.350 0.003 0.000 0.290 7 T C 0.237 174.913 174.700 -0.040 0.000 0.966 7 T CA -0.433 61.662 62.100 -0.009 0.000 1.060 7 T CB 0.593 69.472 68.868 0.018 0.000 0.927 7 T HN 0.220 nan 8.240 nan 0.000 0.485 8 I N 2.217 122.717 120.570 -0.116 0.000 2.493 8 I HA 0.534 4.706 4.170 0.003 0.000 0.298 8 I C 0.780 176.866 176.117 -0.051 0.000 0.998 8 I CA -1.106 60.084 61.300 -0.184 0.000 1.137 8 I CB 1.305 39.034 38.000 -0.452 0.000 1.310 8 I HN 0.776 nan 8.210 nan 0.000 0.445 9 G N 6.557 115.335 108.800 -0.037 0.000 3.039 9 G HA2 0.499 4.461 3.960 0.003 0.000 0.329 9 G HA3 0.499 4.461 3.960 0.003 0.000 0.329 9 G C -0.232 174.644 174.900 -0.041 0.000 1.361 9 G CA -0.271 44.835 45.100 0.010 0.000 1.088 9 G HN 0.333 nan 8.290 nan 0.000 0.501 10 I N 2.500 123.113 120.570 0.071 0.000 2.556 10 I HA 0.248 4.420 4.170 0.003 0.000 0.284 10 I C 0.252 176.406 176.117 0.062 0.000 1.114 10 I CA -0.243 61.083 61.300 0.043 0.000 1.418 10 I CB 0.718 38.742 38.000 0.040 0.000 1.394 10 I HN 0.282 nan 8.210 nan 0.000 0.552 11 I N 4.997 125.577 120.570 0.016 0.000 2.500 11 I HA 0.323 4.495 4.170 0.003 0.000 0.286 11 I C 0.471 176.610 176.117 0.037 0.000 1.063 11 I CA -0.486 60.823 61.300 0.016 0.000 1.062 11 I CB 2.056 40.039 38.000 -0.029 0.000 1.223 11 I HN 0.627 nan 8.210 nan 0.000 0.435 12 G N 4.392 113.211 108.800 0.032 0.000 2.353 12 G HA2 0.570 4.532 3.960 0.003 0.000 0.284 12 G HA3 0.570 4.532 3.960 0.003 0.000 0.284 12 G C -0.150 174.791 174.900 0.070 0.000 1.172 12 G CA -0.288 44.839 45.100 0.046 0.000 0.854 12 G HN 0.736 nan 8.290 nan 0.000 0.485 13 A N 4.856 127.782 122.820 0.176 0.000 3.105 13 A HA 0.602 4.924 4.320 0.003 0.000 0.336 13 A C -2.192 175.685 177.584 0.489 0.000 1.042 13 A CA -1.287 50.994 52.037 0.407 0.000 0.851 13 A CB 1.014 20.251 19.000 0.394 0.000 1.068 13 A HN 0.479 nan 8.150 nan 0.000 0.477 14 P HA 0.174 nan 4.420 nan 0.000 0.249 14 P C -0.977 176.620 177.300 0.496 0.000 1.737 14 P CA 0.442 63.743 63.100 0.336 0.000 1.128 14 P CB -0.534 31.288 31.700 0.203 0.000 1.942 15 F N 2.457 122.525 119.950 0.197 0.000 2.556 15 F HA 0.414 4.943 4.527 0.003 0.000 0.314 15 F C 0.705 176.505 175.800 -0.000 0.000 1.106 15 F CA -0.501 57.502 58.000 0.005 0.000 0.911 15 F CB 2.286 41.077 39.000 -0.349 0.000 1.190 15 F HN 0.082 nan 8.300 nan 0.000 0.448 16 S N 2.272 117.460 115.700 -0.854 0.000 2.728 16 S HA 0.178 4.650 4.470 0.003 0.000 0.257 16 S C 0.801 174.980 174.600 -0.701 0.000 1.060 16 S CA -0.358 57.503 58.200 -0.565 0.000 1.126 16 S CB -0.159 62.870 63.200 -0.285 0.000 1.099 16 S HN 0.680 nan 8.310 nan 0.000 0.617 17 K N 1.487 121.141 120.400 -1.242 0.000 2.611 17 K HA 0.130 4.452 4.320 0.003 0.000 0.193 17 K C 1.463 177.937 176.600 -0.211 0.000 1.026 17 K CA 0.563 56.494 56.287 -0.594 0.000 1.063 17 K CB -0.321 31.946 32.500 -0.388 0.000 0.839 17 K HN 0.565 nan 8.250 nan 0.000 0.505 18 G N 0.992 109.705 108.800 -0.145 0.000 3.042 18 G HA2 -0.069 3.893 3.960 0.003 0.000 0.212 18 G HA3 -0.069 3.893 3.960 0.003 0.000 0.212 18 G C 0.107 174.912 174.900 -0.159 0.000 1.166 18 G CA 0.076 45.224 45.100 0.081 0.000 0.767 18 G HN 0.322 nan 8.290 nan 0.000 0.546 19 Q N -2.055 117.565 119.800 -0.300 0.000 2.590 19 Q HA 0.521 4.863 4.340 0.003 0.000 0.295 19 Q C -2.706 173.149 176.000 -0.242 0.000 0.973 19 Q CA -1.511 54.021 55.803 -0.451 0.000 0.768 19 Q CB 1.264 29.472 28.738 -0.882 0.000 1.479 19 Q HN -0.118 nan 8.270 nan 0.000 0.419 20 P HA 0.005 nan 4.420 nan 0.000 0.217 20 P C -0.606 176.643 177.300 -0.086 0.000 1.154 20 P CA 0.763 63.802 63.100 -0.101 0.000 0.841 20 P CB 0.255 31.919 31.700 -0.060 0.000 0.788 21 R N 0.751 121.204 120.500 -0.078 0.000 2.351 21 R HA 0.405 4.747 4.340 0.003 0.000 0.318 21 R C 0.950 177.215 176.300 -0.059 0.000 1.055 21 R CA -0.194 55.877 56.100 -0.049 0.000 0.968 21 R CB 0.078 30.367 30.300 -0.019 0.000 0.974 21 R HN 0.109 nan 8.270 nan 0.000 0.439 22 G N 0.388 109.158 108.800 -0.050 0.000 2.572 22 G HA2 0.426 4.388 3.960 0.003 0.000 0.261 22 G HA3 0.426 4.388 3.960 0.003 0.000 0.261 22 G C 0.784 175.669 174.900 -0.024 0.000 1.197 22 G CA 0.154 45.223 45.100 -0.051 0.000 0.870 22 G HN 0.673 nan 8.290 nan 0.000 0.548 23 G N -1.301 107.489 108.800 -0.017 0.000 2.391 23 G HA2 -0.243 3.719 3.960 0.003 0.000 0.204 23 G HA3 -0.243 3.719 3.960 0.003 0.000 0.204 23 G C 1.372 176.280 174.900 0.013 0.000 1.012 23 G CA 0.810 45.912 45.100 0.003 0.000 0.651 23 G HN 1.558 nan 8.290 nan 0.000 0.494 24 V N 2.731 122.649 119.914 0.007 0.000 2.913 24 V HA 0.035 4.157 4.120 0.003 0.000 0.260 24 V C 2.504 178.622 176.094 0.041 0.000 1.098 24 V CA 2.697 65.014 62.300 0.028 0.000 1.121 24 V CB -0.081 31.759 31.823 0.027 0.000 0.714 24 V HN 0.662 nan 8.190 nan 0.000 0.487 25 E N -0.609 119.607 120.200 0.027 0.000 2.511 25 E HA -0.143 4.210 4.350 0.003 0.000 0.196 25 E C 1.340 177.984 176.600 0.074 0.000 1.066 25 E CA 0.666 57.105 56.400 0.066 0.000 0.871 25 E CB -0.236 29.495 29.700 0.051 0.000 0.863 25 E HN 0.621 nan 8.360 nan 0.000 0.520 26 E N 0.774 121.004 120.200 0.051 0.000 2.474 26 E HA 0.094 4.446 4.350 0.003 0.000 0.194 26 E C 1.784 178.412 176.600 0.047 0.000 1.041 26 E CA 0.604 57.031 56.400 0.045 0.000 0.874 26 E CB 0.024 29.744 29.700 0.032 0.000 0.914 26 E HN 0.462 nan 8.360 nan 0.000 0.498 27 G N 2.880 111.714 108.800 0.056 0.000 2.529 27 G HA2 -0.254 3.708 3.960 0.003 0.000 0.219 27 G HA3 -0.254 3.708 3.960 0.003 0.000 0.219 27 G C -0.789 174.140 174.900 0.048 0.000 1.177 27 G CA 0.691 45.822 45.100 0.053 0.000 0.773 27 G HN 0.299 nan 8.290 nan 0.000 0.573 28 P HA -0.056 nan 4.420 nan 0.000 0.215 28 P C 2.104 179.423 177.300 0.033 0.000 1.153 28 P CA 1.927 65.056 63.100 0.048 0.000 0.853 28 P CB -0.261 31.474 31.700 0.059 0.000 0.788 29 T N -0.100 114.474 114.554 0.033 0.000 2.622 29 T HA -0.151 4.201 4.350 0.003 0.000 0.266 29 T C 1.813 176.524 174.700 0.020 0.000 1.047 29 T CA 2.170 64.284 62.100 0.024 0.000 1.159 29 T CB -1.291 67.591 68.868 0.024 0.000 0.863 29 T HN 0.022 nan 8.240 nan 0.000 0.422 30 V N 0.353 120.281 119.914 0.023 0.000 2.515 30 V HA -0.024 4.098 4.120 0.003 0.000 0.250 30 V C 2.313 178.417 176.094 0.017 0.000 1.058 30 V CA 1.366 63.678 62.300 0.021 0.000 1.064 30 V CB -1.219 30.619 31.823 0.025 0.000 0.675 30 V HN 0.401 nan 8.190 nan 0.000 0.461 31 L N -0.589 120.645 121.223 0.018 0.000 2.072 31 L HA -0.020 4.322 4.340 0.003 0.000 0.205 31 L C 3.124 179.998 176.870 0.007 0.000 1.079 31 L CA 1.657 56.504 54.840 0.011 0.000 0.752 31 L CB -0.558 41.508 42.059 0.012 0.000 0.906 31 L HN 0.186 nan 8.230 nan 0.000 0.436 32 R N 0.141 120.646 120.500 0.007 0.000 2.075 32 R HA -0.162 4.180 4.340 0.003 0.000 0.232 32 R C 2.300 178.600 176.300 0.001 0.000 1.126 32 R CA 1.032 57.133 56.100 0.002 0.000 0.963 32 R CB -0.267 30.034 30.300 0.002 0.000 0.858 32 R HN 0.226 nan 8.270 nan 0.000 0.435 33 K N 0.753 121.156 120.400 0.005 0.000 2.281 33 K HA -0.101 4.221 4.320 0.003 0.000 0.203 33 K C 1.466 178.068 176.600 0.005 0.000 1.046 33 K CA 1.308 57.598 56.287 0.005 0.000 0.938 33 K CB 0.026 32.531 32.500 0.008 0.000 0.737 33 K HN 0.131 nan 8.250 nan 0.000 0.458 34 A N 0.111 122.934 122.820 0.006 0.000 2.238 34 A HA 0.183 4.505 4.320 0.003 0.000 0.208 34 A C 1.130 178.715 177.584 0.002 0.000 1.177 34 A CA 0.805 52.845 52.037 0.006 0.000 0.804 34 A CB -0.243 18.763 19.000 0.010 0.000 0.823 34 A HN 0.483 nan 8.150 nan 0.000 0.482 35 G N -1.257 107.542 108.800 -0.002 0.000 2.137 35 G HA2 -0.240 3.722 3.960 0.003 0.000 0.237 35 G HA3 -0.240 3.722 3.960 0.003 0.000 0.237 35 G C 0.686 175.579 174.900 -0.012 0.000 1.002 35 G CA 0.501 45.596 45.100 -0.007 0.000 0.702 35 G HN 0.779 nan 8.290 nan 0.000 0.515 36 L N 0.083 121.299 121.223 -0.012 0.000 1.989 36 L HA 0.067 4.409 4.340 0.003 0.000 0.211 36 L C 2.802 179.652 176.870 -0.034 0.000 1.071 36 L CA 2.765 57.594 54.840 -0.018 0.000 0.749 36 L CB -0.536 41.515 42.059 -0.013 0.000 0.890 36 L HN 0.430 nan 8.230 nan 0.000 0.431 37 L N -0.895 120.307 121.223 -0.035 0.000 2.012 37 L HA -0.243 4.099 4.340 0.003 0.000 0.210 37 L C 2.557 179.398 176.870 -0.048 0.000 1.073 37 L CA 1.470 56.281 54.840 -0.049 0.000 0.748 37 L CB -0.594 41.442 42.059 -0.039 0.000 0.891 37 L HN 0.272 nan 8.230 nan 0.000 0.431 38 E N 0.333 120.512 120.200 -0.034 0.000 2.038 38 E HA -0.219 4.133 4.350 0.003 0.000 0.195 38 E C 2.132 178.714 176.600 -0.030 0.000 1.000 38 E CA 1.333 57.716 56.400 -0.029 0.000 0.803 38 E CB -0.158 29.530 29.700 -0.020 0.000 0.750 38 E HN 0.331 nan 8.360 nan 0.000 0.448 39 K N 0.206 120.590 120.400 -0.027 0.000 2.147 39 K HA -0.071 4.251 4.320 0.003 0.000 0.205 39 K C 2.148 178.727 176.600 -0.035 0.000 1.049 39 K CA 0.846 57.119 56.287 -0.024 0.000 0.936 39 K CB -0.181 32.309 32.500 -0.017 0.000 0.722 39 K HN 0.101 nan 8.250 nan 0.000 0.446 40 L N 1.065 122.256 121.223 -0.053 0.000 2.046 40 L HA -0.195 4.147 4.340 0.003 0.000 0.208 40 L C 2.183 179.005 176.870 -0.079 0.000 1.077 40 L CA 1.391 56.180 54.840 -0.085 0.000 0.747 40 L CB -0.280 41.687 42.059 -0.153 0.000 0.896 40 L HN 0.146 nan 8.230 nan 0.000 0.432 41 K N -0.010 120.351 120.400 -0.066 0.000 2.211 41 K HA -0.143 4.179 4.320 0.003 0.000 0.203 41 K C 1.706 178.286 176.600 -0.033 0.000 1.050 41 K CA 0.863 57.120 56.287 -0.051 0.000 0.945 41 K CB -0.035 32.438 32.500 -0.045 0.000 0.732 41 K HN 0.358 nan 8.250 nan 0.000 0.451 42 E N 0.809 120.992 120.200 -0.028 0.000 2.463 42 E HA -0.118 4.234 4.350 0.003 0.000 0.201 42 E C 0.491 177.083 176.600 -0.012 0.000 1.045 42 E CA 0.687 57.078 56.400 -0.015 0.000 0.872 42 E CB 0.171 29.864 29.700 -0.012 0.000 0.797 42 E HN 0.362 nan 8.360 nan 0.000 0.538 43 Q N -0.224 119.563 119.800 -0.022 0.000 2.633 43 Q HA 0.143 4.485 4.340 0.003 0.000 0.208 43 Q C -0.003 175.988 176.000 -0.015 0.000 1.010 43 Q CA -0.506 55.285 55.803 -0.020 0.000 0.982 43 Q CB 0.508 29.225 28.738 -0.035 0.000 1.334 43 Q HN 0.066 nan 8.270 nan 0.000 0.508 44 E N -0.519 119.676 120.200 -0.009 0.000 2.351 44 E HA 0.193 4.545 4.350 0.003 0.000 0.236 44 E C -0.926 175.672 176.600 -0.004 0.000 1.341 44 E CA -0.175 56.226 56.400 0.002 0.000 1.579 44 E CB -0.336 29.375 29.700 0.019 0.000 1.393 44 E HN 0.190 nan 8.360 nan 0.000 0.438 45 C N 1.512 120.793 119.300 -0.031 0.000 2.329 45 C HA 0.300 4.762 4.460 0.003 0.000 0.329 45 C C -0.074 174.876 174.990 -0.067 0.000 1.275 45 C CA -1.055 57.924 59.018 -0.064 0.000 1.726 45 C CB 0.482 28.144 27.740 -0.130 0.000 2.291 45 C HN 0.501 nan 8.230 nan 0.000 0.514 46 D N 2.962 123.325 120.400 -0.062 0.000 2.456 46 D HA 0.293 4.936 4.640 0.003 0.000 0.219 46 D C -0.666 175.591 176.300 -0.072 0.000 1.126 46 D CA 0.111 54.081 54.000 -0.049 0.000 0.890 46 D CB 0.925 41.711 40.800 -0.024 0.000 1.025 46 D HN 0.325 nan 8.370 nan 0.000 0.511 47 V N 4.654 124.520 119.914 -0.079 0.000 2.394 47 V HA 0.306 4.428 4.120 0.003 0.000 0.282 47 V C 0.353 176.419 176.094 -0.047 0.000 1.031 47 V CA -0.739 61.509 62.300 -0.086 0.000 0.881 47 V CB 1.548 33.304 31.823 -0.111 0.000 0.982 47 V HN 0.364 nan 8.190 nan 0.000 0.451 48 K N 3.261 123.658 120.400 -0.004 0.000 2.450 48 K HA 0.407 4.729 4.320 0.003 0.000 0.257 48 K C -1.127 175.514 176.600 0.069 0.000 0.953 48 K CA -0.587 55.697 56.287 -0.006 0.000 0.844 48 K CB 1.285 33.788 32.500 0.005 0.000 1.103 48 K HN 0.729 nan 8.250 nan 0.000 0.429 49 D N 3.469 123.862 120.400 -0.012 0.000 2.280 49 D HA 0.073 4.715 4.640 0.003 0.000 0.243 49 D C -0.376 175.933 176.300 0.014 0.000 1.129 49 D CA -0.149 53.880 54.000 0.049 0.000 0.848 49 D CB 0.563 41.361 40.800 -0.003 0.000 1.107 49 D HN 0.477 nan 8.370 nan 0.000 0.471 50 Y N 2.891 123.165 120.300 -0.043 0.000 2.470 50 Y HA 0.329 4.881 4.550 0.004 0.000 0.284 50 Y C 1.650 177.519 175.900 -0.052 0.000 1.188 50 Y CA 0.359 58.432 58.100 -0.044 0.000 1.269 50 Y CB -0.027 38.409 38.460 -0.040 0.000 1.094 50 Y HN 0.681 nan 8.280 nan 0.000 0.518 51 G N 0.299 109.140 108.800 0.069 0.000 2.750 51 G HA2 -0.234 3.728 3.960 0.003 0.000 0.228 51 G HA3 -0.234 3.728 3.960 0.003 0.000 0.228 51 G C -1.072 173.827 174.900 -0.001 0.000 1.367 51 G CA -0.609 44.498 45.100 0.013 0.000 0.871 51 G HN 0.150 nan 8.290 nan 0.000 0.560 52 D N 0.554 120.931 120.400 -0.038 0.000 2.274 52 D HA 0.464 5.106 4.640 0.003 0.000 0.239 52 D C 0.891 177.084 176.300 -0.179 0.000 1.104 52 D CA -0.255 53.699 54.000 -0.076 0.000 0.840 52 D CB 1.240 42.009 40.800 -0.052 0.000 1.100 52 D HN 0.506 nan 8.370 nan 0.000 0.477 53 L N 4.370 125.408 121.223 -0.308 0.000 2.499 53 L HA 0.101 4.444 4.340 0.003 0.000 0.273 53 L C -1.699 174.738 176.870 -0.722 0.000 1.195 53 L CA -0.967 53.544 54.840 -0.548 0.000 0.882 53 L CB -0.024 41.553 42.059 -0.803 0.000 1.133 53 L HN 0.132 nan 8.230 nan 0.000 0.483 54 P HA 0.119 nan 4.420 nan 0.000 0.274 54 P C -0.860 176.297 177.300 -0.237 0.000 1.504 54 P CA -0.383 62.550 63.100 -0.279 0.000 1.011 54 P CB 0.153 31.769 31.700 -0.140 0.000 1.366 55 F N 2.664 122.633 119.950 0.031 0.000 2.541 55 F HA 0.307 4.836 4.527 0.003 0.000 0.347 55 F C 1.540 177.367 175.800 0.045 0.000 1.242 55 F CA -0.733 57.289 58.000 0.036 0.000 1.123 55 F CB -0.541 38.529 39.000 0.117 0.000 1.354 55 F HN 0.329 nan 8.300 nan 0.000 0.621 56 A N 2.132 125.056 122.820 0.173 0.000 2.586 56 A HA -0.047 4.275 4.320 0.003 0.000 0.231 56 A C 0.411 178.069 177.584 0.124 0.000 1.055 56 A CA -0.184 51.917 52.037 0.107 0.000 0.756 56 A CB -0.027 19.009 19.000 0.060 0.000 0.988 56 A HN 0.590 nan 8.150 nan 0.000 0.509 57 D N 1.017 121.471 120.400 0.091 0.000 2.348 57 D HA 0.334 4.976 4.640 0.003 0.000 0.253 57 D C -0.374 175.964 176.300 0.064 0.000 1.161 57 D CA 0.161 54.211 54.000 0.083 0.000 0.876 57 D CB 0.269 41.105 40.800 0.061 0.000 1.160 57 D HN 0.340 nan 8.370 nan 0.000 0.459 58 I N 6.531 127.142 120.570 0.068 0.000 2.442 58 I HA 0.153 4.325 4.170 0.003 0.000 0.279 58 I C -1.500 174.645 176.117 0.048 0.000 1.081 58 I CA -1.823 59.508 61.300 0.052 0.000 1.197 58 I CB 1.447 39.477 38.000 0.049 0.000 1.394 58 I HN 0.248 nan 8.210 nan 0.000 0.488 59 P HA -0.123 nan 4.420 nan 0.000 0.216 59 P C 0.103 177.425 177.300 0.036 0.000 1.153 59 P CA 1.302 64.423 63.100 0.035 0.000 0.858 59 P CB 0.119 31.837 31.700 0.029 0.000 0.789 60 N N 1.132 119.855 118.700 0.037 0.000 2.469 60 N HA 0.098 4.841 4.740 0.003 0.000 0.239 60 N C -0.611 174.928 175.510 0.049 0.000 1.053 60 N CA 0.229 53.303 53.050 0.040 0.000 0.937 60 N CB 0.394 38.903 38.487 0.036 0.000 1.163 60 N HN -0.004 nan 8.380 nan 0.000 0.509 61 D N 0.837 121.271 120.400 0.056 0.000 3.285 61 D HA 0.081 4.723 4.640 0.003 0.000 0.273 61 D C -0.708 175.641 176.300 0.081 0.000 1.295 61 D CA -0.176 53.867 54.000 0.072 0.000 0.762 61 D CB 0.292 41.135 40.800 0.072 0.000 1.379 61 D HN 0.066 nan 8.370 nan 0.000 0.612 62 S N 1.347 117.096 115.700 0.082 0.000 2.579 62 S HA 0.396 4.868 4.470 0.003 0.000 0.275 62 S C -2.170 172.499 174.600 0.115 0.000 1.345 62 S CA -0.692 57.557 58.200 0.082 0.000 1.031 62 S CB 0.766 64.008 63.200 0.070 0.000 0.892 62 S HN 0.304 nan 8.310 nan 0.000 0.529 63 P HA 0.077 nan 4.420 nan 0.000 0.268 63 P C -0.843 176.563 177.300 0.176 0.000 1.208 63 P CA -0.109 63.069 63.100 0.131 0.000 0.777 63 P CB 0.243 31.988 31.700 0.075 0.000 0.875 64 F N 3.434 123.430 119.950 0.077 0.000 2.313 64 F HA 0.236 4.765 4.527 0.003 0.000 0.369 64 F C 1.090 176.923 175.800 0.055 0.000 1.109 64 F CA 0.041 58.086 58.000 0.074 0.000 1.132 64 F CB -0.080 38.983 39.000 0.105 0.000 1.291 64 F HN 0.533 nan 8.300 nan 0.000 0.496 65 Q N 2.514 122.061 119.800 -0.423 0.000 1.885 65 Q HA -0.346 3.996 4.340 0.003 0.000 0.356 65 Q C 0.887 176.809 176.000 -0.130 0.000 0.719 65 Q CA 2.370 57.961 55.803 -0.352 0.000 0.957 65 Q CB -1.233 27.191 28.738 -0.522 0.000 2.506 65 Q HN 0.783 nan 8.270 nan 0.000 0.741 66 I N -2.305 118.220 120.570 -0.074 0.000 4.139 66 I HA 0.276 4.448 4.170 0.003 0.000 0.335 66 I C 0.388 176.541 176.117 0.059 0.000 1.327 66 I CA -0.046 61.253 61.300 -0.003 0.000 1.112 66 I CB 0.780 38.775 38.000 -0.008 0.000 1.058 66 I HN 0.079 nan 8.210 nan 0.000 0.396 67 V N 3.640 123.624 119.914 0.116 0.000 2.450 67 V HA 0.083 4.205 4.120 0.003 0.000 0.281 67 V C 0.521 176.726 176.094 0.184 0.000 1.019 67 V CA 0.011 62.422 62.300 0.185 0.000 1.062 67 V CB -0.541 31.464 31.823 0.303 0.000 0.979 67 V HN 0.304 nan 8.190 nan 0.000 0.477 68 K N 4.808 125.293 120.400 0.142 0.000 2.174 68 K HA 0.343 4.665 4.320 0.003 0.000 0.275 68 K C 0.565 177.252 176.600 0.144 0.000 1.015 68 K CA -0.582 55.777 56.287 0.120 0.000 0.933 68 K CB 0.354 32.896 32.500 0.069 0.000 1.025 68 K HN 0.698 nan 8.250 nan 0.000 0.463 69 N N 0.948 119.727 118.700 0.132 0.000 2.727 69 N HA -0.141 4.601 4.740 0.003 0.000 0.249 69 N C -1.916 173.714 175.510 0.199 0.000 1.048 69 N CA 0.527 53.662 53.050 0.141 0.000 0.714 69 N CB -1.201 37.351 38.487 0.108 0.000 0.959 69 N HN 0.562 nan 8.380 nan 0.000 0.544 70 P HA -0.191 nan 4.420 nan 0.000 0.215 70 P C 1.319 178.696 177.300 0.129 0.000 1.153 70 P CA 1.404 64.714 63.100 0.350 0.000 0.853 70 P CB 0.138 32.064 31.700 0.377 0.000 0.788 71 R N -0.136 120.402 120.500 0.063 0.000 2.075 71 R HA -0.007 4.335 4.340 0.003 0.000 0.232 71 R C 2.748 179.007 176.300 -0.069 0.000 1.126 71 R CA 1.519 57.595 56.100 -0.040 0.000 0.963 71 R CB -0.821 29.487 30.300 0.012 0.000 0.858 71 R HN 0.200 nan 8.270 nan 0.000 0.435 72 S N 0.487 116.207 115.700 0.033 0.000 2.348 72 S HA -0.103 4.369 4.470 0.003 0.000 0.221 72 S C 2.172 176.776 174.600 0.006 0.000 1.033 72 S CA 1.303 59.558 58.200 0.092 0.000 1.010 72 S CB -0.205 63.127 63.200 0.221 0.000 0.891 72 S HN 0.051 nan 8.310 nan 0.000 0.442 73 V N 1.824 121.817 119.914 0.132 0.000 2.261 73 V HA -0.158 3.964 4.120 0.003 0.000 0.246 73 V C 2.688 178.569 176.094 -0.354 0.000 1.047 73 V CA 2.033 64.344 62.300 0.017 0.000 1.015 73 V CB -1.593 30.427 31.823 0.330 0.000 0.642 73 V HN 0.592 nan 8.190 nan 0.000 0.446 74 G N -0.215 108.195 108.800 -0.652 0.000 2.442 74 G HA2 -0.354 3.608 3.960 0.003 0.000 0.219 74 G HA3 -0.354 3.608 3.960 0.003 0.000 0.219 74 G C 1.603 176.261 174.900 -0.403 0.000 1.141 74 G CA 1.362 45.819 45.100 -1.073 0.000 0.763 74 G HN 0.481 nan 8.290 nan 0.000 0.554 75 K N 1.099 121.273 120.400 -0.377 0.000 2.025 75 K HA 0.210 4.532 4.320 0.003 0.000 0.207 75 K C 2.723 179.095 176.600 -0.380 0.000 1.049 75 K CA 1.505 57.597 56.287 -0.324 0.000 0.933 75 K CB -0.752 31.628 32.500 -0.199 0.000 0.714 75 K HN 0.151 nan 8.250 nan 0.000 0.438 76 A N 0.033 122.511 122.820 -0.570 0.000 1.908 76 A HA -0.179 4.143 4.320 0.003 0.000 0.218 76 A C 2.350 179.628 177.584 -0.510 0.000 1.181 76 A CA 2.353 53.870 52.037 -0.867 0.000 0.627 76 A CB -1.017 16.704 19.000 -2.131 0.000 0.818 76 A HN 0.381 nan 8.150 nan 0.000 0.445 77 S N -1.132 114.316 115.700 -0.420 0.000 2.368 77 S HA -0.152 4.320 4.470 0.003 0.000 0.224 77 S C 1.990 176.370 174.600 -0.366 0.000 1.029 77 S CA 1.329 59.444 58.200 -0.142 0.000 0.988 77 S CB -0.245 63.081 63.200 0.211 0.000 0.838 77 S HN 0.744 nan 8.310 nan 0.000 0.462 78 E N 0.960 120.681 120.200 -0.800 0.000 2.085 78 E HA -0.220 4.132 4.350 0.003 0.000 0.194 78 E C 2.108 178.294 176.600 -0.689 0.000 0.994 78 E CA 1.174 56.680 56.400 -1.491 0.000 0.801 78 E CB -0.073 28.691 29.700 -1.560 0.000 0.743 78 E HN 0.562 nan 8.360 nan 0.000 0.453 79 Q N 0.042 119.619 119.800 -0.372 0.000 2.050 79 Q HA -0.179 4.163 4.340 0.003 0.000 0.202 79 Q C 2.413 178.357 176.000 -0.093 0.000 0.980 79 Q CA 1.271 56.979 55.803 -0.158 0.000 0.840 79 Q CB -0.222 28.531 28.738 0.026 0.000 0.898 79 Q HN 0.284 nan 8.270 nan 0.000 0.424 80 L N 1.016 122.227 121.223 -0.020 0.000 2.042 80 L HA -0.139 4.203 4.340 0.003 0.000 0.210 80 L C 2.210 179.068 176.870 -0.020 0.000 1.076 80 L CA 2.121 56.978 54.840 0.028 0.000 0.749 80 L CB -0.915 41.201 42.059 0.095 0.000 0.893 80 L HN 0.140 nan 8.230 nan 0.000 0.432 81 A N -0.448 122.327 122.820 -0.074 0.000 1.917 81 A HA -0.141 4.181 4.320 0.003 0.000 0.219 81 A C 2.352 179.914 177.584 -0.036 0.000 1.182 81 A CA 1.822 53.846 52.037 -0.022 0.000 0.633 81 A CB -1.631 17.340 19.000 -0.049 0.000 0.819 81 A HN 0.555 nan 8.150 nan 0.000 0.448 82 G N -0.435 108.305 108.800 -0.100 0.000 2.404 82 G HA2 -0.238 3.724 3.960 0.003 0.000 0.215 82 G HA3 -0.238 3.724 3.960 0.003 0.000 0.215 82 G C 1.633 176.504 174.900 -0.048 0.000 1.174 82 G CA 1.432 46.490 45.100 -0.071 0.000 0.780 82 G HN 0.534 nan 8.290 nan 0.000 0.537 83 K N 0.497 120.864 120.400 -0.056 0.000 2.057 83 K HA 0.003 4.326 4.320 0.003 0.000 0.207 83 K C 2.495 179.030 176.600 -0.107 0.000 1.049 83 K CA 1.176 57.424 56.287 -0.065 0.000 0.931 83 K CB -0.765 31.699 32.500 -0.060 0.000 0.714 83 K HN 0.167 nan 8.250 nan 0.000 0.440 84 V N 0.881 120.756 119.914 -0.065 0.000 2.295 84 V HA -0.241 3.881 4.120 0.003 0.000 0.246 84 V C 2.350 178.417 176.094 -0.044 0.000 1.049 84 V CA 2.027 64.292 62.300 -0.058 0.000 1.024 84 V CB -0.926 30.916 31.823 0.031 0.000 0.648 84 V HN 0.486 nan 8.190 nan 0.000 0.447 85 A N -0.417 122.402 122.820 -0.001 0.000 1.933 85 A HA -0.281 4.041 4.320 0.003 0.000 0.218 85 A C 2.282 179.862 177.584 -0.008 0.000 1.175 85 A CA 2.013 54.062 52.037 0.020 0.000 0.628 85 A CB -0.514 18.504 19.000 0.029 0.000 0.814 85 A HN 0.672 nan 8.150 nan 0.000 0.444 86 E N -0.055 120.127 120.200 -0.029 0.000 2.051 86 E HA -0.154 4.199 4.350 0.003 0.000 0.192 86 E C 1.828 178.408 176.600 -0.034 0.000 0.991 86 E CA 1.703 58.096 56.400 -0.012 0.000 0.799 86 E CB -0.173 29.531 29.700 0.007 0.000 0.748 86 E HN 0.317 nan 8.360 nan 0.000 0.449 87 V N 1.512 121.316 119.914 -0.183 0.000 2.343 87 V HA -0.224 3.898 4.120 0.003 0.000 0.247 87 V C 2.402 178.447 176.094 -0.083 0.000 1.051 87 V CA 1.727 63.858 62.300 -0.282 0.000 1.036 87 V CB -0.497 30.992 31.823 -0.557 0.000 0.654 87 V HN 0.181 nan 8.190 nan 0.000 0.451 88 K N 0.683 121.054 120.400 -0.048 0.000 2.057 88 K HA -0.148 4.174 4.320 0.003 0.000 0.207 88 K C 2.072 178.711 176.600 0.065 0.000 1.049 88 K CA 1.363 57.675 56.287 0.042 0.000 0.931 88 K CB -0.456 32.109 32.500 0.108 0.000 0.714 88 K HN 0.450 nan 8.250 nan 0.000 0.440 89 K N 0.797 121.217 120.400 0.032 0.000 2.209 89 K HA -0.053 4.269 4.320 0.003 0.000 0.204 89 K C 1.192 177.820 176.600 0.048 0.000 1.048 89 K CA 0.790 57.095 56.287 0.029 0.000 0.940 89 K CB -0.040 32.472 32.500 0.020 0.000 0.729 89 K HN 0.108 nan 8.250 nan 0.000 0.451 90 N N 0.395 119.133 118.700 0.063 0.000 2.370 90 N HA 0.004 4.746 4.740 0.003 0.000 0.198 90 N C 0.335 175.891 175.510 0.076 0.000 1.156 90 N CA 0.713 53.813 53.050 0.083 0.000 0.839 90 N CB 0.791 39.365 38.487 0.145 0.000 0.989 90 N HN 0.309 nan 8.380 nan 0.000 0.468 91 G N 1.331 110.176 108.800 0.076 0.000 2.295 91 G HA2 -0.318 3.644 3.960 0.003 0.000 0.287 91 G HA3 -0.318 3.644 3.960 0.003 0.000 0.287 91 G C -0.068 174.874 174.900 0.069 0.000 1.055 91 G CA 0.120 45.269 45.100 0.082 0.000 0.922 91 G HN 0.347 nan 8.290 nan 0.000 0.503 92 R N -1.123 119.411 120.500 0.056 0.000 2.740 92 R HA 0.579 4.921 4.340 0.003 0.000 0.282 92 R C 0.355 176.659 176.300 0.006 0.000 0.969 92 R CA -1.182 54.940 56.100 0.035 0.000 0.918 92 R CB 1.590 31.916 30.300 0.044 0.000 1.175 92 R HN 0.207 nan 8.270 nan 0.000 0.464 93 I N 2.454 123.040 120.570 0.026 0.000 2.436 93 I HA -0.015 4.157 4.170 0.003 0.000 0.289 93 I C 0.608 176.726 176.117 0.000 0.000 1.083 93 I CA 0.160 61.485 61.300 0.041 0.000 1.372 93 I CB 0.795 38.924 38.000 0.215 0.000 1.408 93 I HN 0.614 nan 8.210 nan 0.000 0.516 94 S N 7.841 123.493 115.700 -0.079 0.000 2.488 94 S HA 0.328 4.800 4.470 0.003 0.000 0.278 94 S C -0.430 174.162 174.600 -0.014 0.000 1.259 94 S CA -0.747 57.397 58.200 -0.093 0.000 1.061 94 S CB 1.052 64.172 63.200 -0.133 0.000 0.910 94 S HN 0.587 nan 8.310 nan 0.000 0.491 95 L N 4.783 126.008 121.223 0.003 0.000 2.324 95 L HA 0.474 4.816 4.340 0.003 0.000 0.274 95 L C -1.199 175.689 176.870 0.030 0.000 1.012 95 L CA -0.780 54.096 54.840 0.059 0.000 0.859 95 L CB 1.092 43.200 42.059 0.081 0.000 1.224 95 L HN 0.595 nan 8.230 nan 0.000 0.429 96 V N 6.238 126.176 119.914 0.040 0.000 2.385 96 V HA 0.273 4.395 4.120 0.003 0.000 0.269 96 V C 0.324 176.455 176.094 0.061 0.000 1.043 96 V CA -0.359 61.976 62.300 0.058 0.000 0.906 96 V CB 1.462 33.341 31.823 0.093 0.000 0.995 96 V HN 0.559 nan 8.190 nan 0.000 0.467 97 L N 5.702 126.964 121.223 0.065 0.000 2.255 97 L HA 0.576 4.918 4.340 0.003 0.000 0.289 97 L C 0.989 177.916 176.870 0.096 0.000 1.046 97 L CA -0.092 54.786 54.840 0.062 0.000 0.816 97 L CB 0.860 42.949 42.059 0.050 0.000 1.197 97 L HN 0.729 nan 8.230 nan 0.000 0.427 98 G N 1.501 110.356 108.800 0.091 0.000 2.557 98 G HA2 0.643 4.605 3.960 0.003 0.000 0.292 98 G HA3 0.643 4.605 3.960 0.003 0.000 0.292 98 G C 0.065 175.034 174.900 0.115 0.000 1.237 98 G CA -0.016 45.161 45.100 0.129 0.000 0.978 98 G HN 0.894 nan 8.290 nan 0.000 0.498 99 G N -0.630 108.248 108.800 0.131 0.000 2.721 99 G HA2 0.247 4.210 3.960 0.003 0.000 0.686 99 G HA3 0.247 4.210 3.960 0.003 0.000 0.686 99 G C -0.339 174.659 174.900 0.163 0.000 1.236 99 G CA 0.158 45.366 45.100 0.179 0.000 0.786 99 G HN 1.277 nan 8.290 nan 0.000 0.616 100 D N -0.766 119.747 120.400 0.188 0.000 2.358 100 D HA 0.343 4.985 4.640 0.003 0.000 0.244 100 D C 1.165 177.658 176.300 0.321 0.000 1.163 100 D CA -0.172 53.967 54.000 0.231 0.000 0.945 100 D CB 0.555 41.464 40.800 0.181 0.000 1.152 100 D HN 0.615 nan 8.370 nan 0.000 0.451 101 H N -1.048 118.182 119.070 0.266 0.000 2.545 101 H HA -0.101 4.457 4.556 0.003 0.000 0.282 101 H C 1.693 177.191 175.328 0.283 0.000 1.020 101 H CA 0.622 56.810 56.048 0.234 0.000 1.243 101 H CB 0.349 30.243 29.762 0.220 0.000 1.377 101 H HN 0.513 nan 8.280 nan 0.000 0.581 102 S N 0.156 116.114 115.700 0.431 0.000 2.419 102 S HA -0.154 4.318 4.470 0.003 0.000 0.233 102 S C 1.944 176.699 174.600 0.258 0.000 1.016 102 S CA 0.771 59.169 58.200 0.330 0.000 0.974 102 S CB -0.502 62.902 63.200 0.341 0.000 0.786 102 S HN 0.424 nan 8.310 nan 0.000 0.492 103 L N 1.195 122.571 121.223 0.255 0.000 2.353 103 L HA -0.026 4.316 4.340 0.003 0.000 0.220 103 L C 3.023 180.024 176.870 0.218 0.000 1.133 103 L CA 0.815 55.754 54.840 0.165 0.000 0.798 103 L CB -0.847 41.312 42.059 0.166 0.000 0.922 103 L HN 0.466 nan 8.230 nan 0.000 0.445 104 A N 0.554 123.551 122.820 0.295 0.000 2.024 104 A HA -0.190 4.132 4.320 0.003 0.000 0.220 104 A C 2.220 179.958 177.584 0.256 0.000 1.164 104 A CA 1.438 53.653 52.037 0.297 0.000 0.643 104 A CB -0.595 18.599 19.000 0.322 0.000 0.806 104 A HN 0.407 nan 8.150 nan 0.000 0.451 105 I N -0.569 120.146 120.570 0.242 0.000 2.163 105 I HA -0.229 3.944 4.170 0.003 0.000 0.243 105 I C 2.664 178.961 176.117 0.301 0.000 1.085 105 I CA 1.353 62.785 61.300 0.221 0.000 1.347 105 I CB -0.639 37.460 38.000 0.165 0.000 1.044 105 I HN 0.404 nan 8.210 nan 0.000 0.408 106 G N -0.724 108.261 108.800 0.309 0.000 2.396 106 G HA2 -0.210 3.752 3.960 0.003 0.000 0.214 106 G HA3 -0.210 3.752 3.960 0.003 0.000 0.214 106 G C 1.748 176.770 174.900 0.205 0.000 1.166 106 G CA 0.794 46.074 45.100 0.300 0.000 0.793 106 G HN 0.340 nan 8.290 nan 0.000 0.533 107 S N 0.214 116.026 115.700 0.188 0.000 2.359 107 S HA -0.058 4.414 4.470 0.003 0.000 0.224 107 S C 2.372 177.065 174.600 0.154 0.000 1.035 107 S CA 1.127 59.448 58.200 0.201 0.000 1.018 107 S CB -0.262 63.101 63.200 0.270 0.000 0.876 107 S HN 0.351 nan 8.310 nan 0.000 0.448 108 I N 0.646 121.230 120.570 0.023 0.000 2.500 108 I HA -0.070 4.102 4.170 0.003 0.000 0.252 108 I C 2.500 178.635 176.117 0.030 0.000 1.142 108 I CA 0.671 61.868 61.300 -0.172 0.000 1.451 108 I CB -0.393 37.498 38.000 -0.182 0.000 1.093 108 I HN 0.260 nan 8.210 nan 0.000 0.430 109 S N 1.034 116.814 115.700 0.135 0.000 2.348 109 S HA -0.116 4.356 4.470 0.003 0.000 0.221 109 S C 2.171 176.883 174.600 0.187 0.000 1.033 109 S CA 1.530 59.842 58.200 0.187 0.000 1.010 109 S CB -0.752 62.658 63.200 0.351 0.000 0.891 109 S HN 0.609 nan 8.310 nan 0.000 0.442 110 G N 0.414 109.327 108.800 0.189 0.000 2.440 110 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 110 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 110 G C 1.151 176.168 174.900 0.194 0.000 1.154 110 G CA 1.170 46.361 45.100 0.151 0.000 0.767 110 G HN 0.676 nan 8.290 nan 0.000 0.552 111 H N 0.551 119.682 119.070 0.101 0.000 2.321 111 H HA 0.033 4.591 4.556 0.003 0.000 0.300 111 H C 2.772 178.185 175.328 0.141 0.000 1.087 111 H CA 0.901 57.036 56.048 0.145 0.000 1.319 111 H CB 0.068 29.938 29.762 0.180 0.000 1.379 111 H HN 0.348 nan 8.280 nan 0.000 0.501 112 A N 0.865 123.775 122.820 0.151 0.000 2.125 112 A HA -0.128 4.194 4.320 0.003 0.000 0.219 112 A C 2.333 179.962 177.584 0.076 0.000 1.156 112 A CA 1.004 53.073 52.037 0.053 0.000 0.671 112 A CB -0.344 18.666 19.000 0.016 0.000 0.794 112 A HN 0.467 nan 8.150 nan 0.000 0.459 113 R N -0.904 119.655 120.500 0.099 0.000 2.090 113 R HA -0.032 4.310 4.340 0.003 0.000 0.228 113 R C 1.720 178.031 176.300 0.019 0.000 1.110 113 R CA 1.485 57.622 56.100 0.062 0.000 0.973 113 R CB -0.254 30.089 30.300 0.071 0.000 0.869 113 R HN 0.407 nan 8.270 nan 0.000 0.440 114 V N -0.284 119.643 119.914 0.021 0.000 3.052 114 V HA -0.037 4.085 4.120 0.003 0.000 0.254 114 V C 0.500 176.354 176.094 -0.399 0.000 1.100 114 V CA 0.946 63.155 62.300 -0.152 0.000 1.112 114 V CB -0.225 31.529 31.823 -0.116 0.000 0.738 114 V HN 0.321 nan 8.190 nan 0.000 0.469 115 H N 0.411 119.546 119.070 0.109 0.000 2.538 115 H HA 0.225 4.783 4.556 0.004 0.000 0.239 115 H C -1.933 173.383 175.328 -0.020 0.000 1.401 115 H CA -1.313 54.769 56.048 0.057 0.000 1.499 115 H CB 1.223 31.046 29.762 0.102 0.000 1.624 115 H HN 0.203 nan 8.280 nan 0.000 0.524 116 P HA -0.143 nan 4.420 nan 0.000 0.221 116 P C 0.764 178.070 177.300 0.010 0.000 1.145 116 P CA 1.104 64.218 63.100 0.023 0.000 0.795 116 P CB 0.334 32.043 31.700 0.016 0.000 0.775 117 D N -0.075 120.343 120.400 0.029 0.000 2.319 117 D HA 0.012 4.654 4.640 0.003 0.000 0.230 117 D C 0.976 177.269 176.300 -0.012 0.000 1.094 117 D CA -0.314 53.692 54.000 0.010 0.000 0.856 117 D CB -1.163 39.653 40.800 0.025 0.000 0.915 117 D HN 0.163 nan 8.370 nan 0.000 0.517 118 L N -0.930 120.266 121.223 -0.045 0.000 2.483 118 L HA 0.567 4.909 4.340 0.003 0.000 0.275 118 L C 0.421 177.262 176.870 -0.048 0.000 1.220 118 L CA -0.212 54.571 54.840 -0.096 0.000 0.833 118 L CB 0.403 42.286 42.059 -0.293 0.000 1.102 118 L HN -0.046 nan 8.230 nan 0.000 0.490 119 G N 1.684 110.477 108.800 -0.012 0.000 2.495 119 G HA2 0.638 4.600 3.960 0.003 0.000 0.318 119 G HA3 0.638 4.600 3.960 0.003 0.000 0.318 119 G C -1.317 173.633 174.900 0.083 0.000 1.257 119 G CA -0.675 44.442 45.100 0.027 0.000 0.962 119 G HN 0.666 nan 8.290 nan 0.000 0.483 120 V N 2.753 122.731 119.914 0.107 0.000 2.459 120 V HA 0.465 4.587 4.120 0.003 0.000 0.295 120 V C -0.106 176.091 176.094 0.171 0.000 1.029 120 V CA -0.614 61.793 62.300 0.179 0.000 0.874 120 V CB 1.569 33.512 31.823 0.199 0.000 0.985 120 V HN 0.614 nan 8.190 nan 0.000 0.438 121 I N 4.273 124.957 120.570 0.189 0.000 2.355 121 I HA 0.316 4.488 4.170 0.003 0.000 0.288 121 I C -0.859 175.387 176.117 0.215 0.000 0.999 121 I CA -0.261 61.141 61.300 0.169 0.000 1.163 121 I CB 1.361 39.433 38.000 0.119 0.000 1.316 121 I HN 0.652 nan 8.210 nan 0.000 0.454 122 W N 8.268 129.566 121.300 -0.004 0.000 2.278 122 W HA 0.474 5.136 4.660 0.003 0.000 0.317 122 W C -1.470 175.097 176.519 0.081 0.000 1.030 122 W CA -0.532 56.836 57.345 0.039 0.000 1.334 122 W CB 1.505 30.899 29.460 -0.110 0.000 1.215 122 W HN 0.080 nan 8.180 nan 0.000 0.405 123 V N 7.009 126.907 119.914 -0.027 0.000 2.364 123 V HA 0.325 4.447 4.120 0.003 0.000 0.272 123 V C -0.100 175.885 176.094 -0.182 0.000 1.036 123 V CA 0.095 62.266 62.300 -0.215 0.000 0.880 123 V CB 1.147 32.475 31.823 -0.825 0.000 0.991 123 V HN 0.468 nan 8.190 nan 0.000 0.460 124 D N 3.065 123.517 120.400 0.085 0.000 2.694 124 D HA 0.454 5.096 4.640 0.003 0.000 0.260 124 D C 0.339 176.708 176.300 0.115 0.000 1.250 124 D CA 0.040 54.153 54.000 0.187 0.000 0.763 124 D CB 2.366 43.509 40.800 0.572 0.000 1.311 124 D HN 0.407 nan 8.370 nan 0.000 0.420 125 A N 0.852 123.678 122.820 0.011 0.000 2.132 125 A HA 0.160 4.482 4.320 0.003 0.000 0.213 125 A C 0.231 177.554 177.584 -0.435 0.000 1.154 125 A CA 1.033 52.925 52.037 -0.242 0.000 0.753 125 A CB -0.303 18.469 19.000 -0.380 0.000 0.826 125 A HN 0.528 nan 8.150 nan 0.000 0.469 126 H N -2.566 116.553 119.070 0.082 0.000 2.771 126 H HA 0.446 5.005 4.556 0.004 0.000 0.367 126 H C 1.116 176.423 175.328 -0.036 0.000 1.172 126 H CA 0.080 56.131 56.048 0.005 0.000 1.186 126 H CB 1.219 30.991 29.762 0.017 0.000 1.790 126 H HN 0.087 nan 8.280 nan 0.000 0.556 127 T N -2.842 111.625 114.554 -0.145 0.000 3.057 127 T HA -0.008 4.344 4.350 0.003 0.000 0.254 127 T C 0.114 174.630 174.700 -0.307 0.000 1.094 127 T CA 0.192 61.946 62.100 -0.578 0.000 1.088 127 T CB -0.217 68.175 68.868 -0.794 0.000 0.934 127 T HN 0.638 nan 8.240 nan 0.000 0.497 128 D N 0.541 120.894 120.400 -0.079 0.000 2.702 128 D HA -0.160 4.482 4.640 0.003 0.000 0.233 128 D C 0.173 176.398 176.300 -0.124 0.000 1.164 128 D CA 0.356 54.330 54.000 -0.044 0.000 0.638 128 D CB -1.446 39.419 40.800 0.108 0.000 1.041 128 D HN 0.572 nan 8.370 nan 0.000 0.422 129 I N -0.810 119.680 120.570 -0.133 0.000 3.936 129 I HA 0.002 4.174 4.170 0.003 0.000 0.330 129 I C 0.345 176.419 176.117 -0.072 0.000 1.509 129 I CA -0.298 60.934 61.300 -0.114 0.000 1.126 129 I CB 0.142 38.067 38.000 -0.125 0.000 1.115 129 I HN -0.115 nan 8.210 nan 0.000 0.424 130 N N 1.964 120.639 118.700 -0.042 0.000 2.479 130 N HA 0.079 4.821 4.740 0.003 0.000 0.257 130 N C 0.210 175.695 175.510 -0.042 0.000 1.232 130 N CA 0.499 53.532 53.050 -0.028 0.000 0.920 130 N CB 1.054 39.541 38.487 0.001 0.000 1.105 130 N HN 0.256 nan 8.380 nan 0.000 0.444 131 T N -1.385 113.126 114.554 -0.072 0.000 2.912 131 T HA 0.376 4.728 4.350 0.003 0.000 0.280 131 T C -1.918 172.731 174.700 -0.084 0.000 0.989 131 T CA -1.734 60.277 62.100 -0.148 0.000 0.995 131 T CB 1.742 70.511 68.868 -0.165 0.000 1.077 131 T HN 0.127 nan 8.240 nan 0.000 0.531 132 P HA 0.075 nan 4.420 nan 0.000 0.221 132 P C 1.175 178.484 177.300 0.016 0.000 1.145 132 P CA 0.826 63.938 63.100 0.020 0.000 0.795 132 P CB -0.042 31.704 31.700 0.076 0.000 0.775 133 L N -2.032 119.174 121.223 -0.027 0.000 2.477 133 L HA 0.059 4.401 4.340 0.003 0.000 0.220 133 L C 2.118 178.965 176.870 -0.037 0.000 1.106 133 L CA 1.376 56.197 54.840 -0.032 0.000 0.851 133 L CB -0.855 41.179 42.059 -0.042 0.000 0.994 133 L HN 0.099 nan 8.230 nan 0.000 0.462 134 T N -5.226 109.306 114.554 -0.037 0.000 3.015 134 T HA -0.021 4.331 4.350 0.003 0.000 0.250 134 T C 1.132 175.822 174.700 -0.016 0.000 1.057 134 T CA 0.108 62.188 62.100 -0.033 0.000 1.066 134 T CB -0.151 68.698 68.868 -0.033 0.000 0.959 134 T HN 0.063 nan 8.240 nan 0.000 0.488 135 T N 2.487 117.040 114.554 -0.003 0.000 2.946 135 T HA 0.233 4.585 4.350 0.003 0.000 0.311 135 T C 1.351 176.059 174.700 0.012 0.000 1.063 135 T CA 0.820 62.930 62.100 0.016 0.000 1.139 135 T CB 0.804 69.699 68.868 0.045 0.000 0.994 135 T HN 0.555 nan 8.240 nan 0.000 0.547 136 T N -0.082 114.481 114.554 0.016 0.000 2.971 136 T HA 0.106 4.458 4.350 0.003 0.000 0.252 136 T C 2.057 176.770 174.700 0.021 0.000 1.022 136 T CA 0.453 62.559 62.100 0.011 0.000 0.980 136 T CB -0.098 68.773 68.868 0.005 0.000 1.044 136 T HN 0.596 nan 8.240 nan 0.000 0.501 137 S N 1.028 116.749 115.700 0.036 0.000 2.470 137 S HA 0.421 4.893 4.470 0.003 0.000 0.222 137 S C 2.195 176.825 174.600 0.052 0.000 1.024 137 S CA 0.725 58.952 58.200 0.045 0.000 0.931 137 S CB -0.674 62.565 63.200 0.064 0.000 0.791 137 S HN 1.190 nan 8.310 nan 0.000 0.513 138 G N 1.775 110.613 108.800 0.063 0.000 2.184 138 G HA2 -0.246 3.716 3.960 0.003 0.000 0.264 138 G HA3 -0.246 3.716 3.960 0.003 0.000 0.264 138 G C -0.246 174.713 174.900 0.099 0.000 0.975 138 G CA 0.158 45.305 45.100 0.079 0.000 0.642 138 G HN 0.564 nan 8.290 nan 0.000 0.536 139 N N 0.427 119.189 118.700 0.103 0.000 2.430 139 N HA 0.395 5.137 4.740 0.003 0.000 0.265 139 N C 1.481 177.111 175.510 0.201 0.000 1.100 139 N CA -0.279 52.836 53.050 0.108 0.000 0.961 139 N CB 1.269 39.798 38.487 0.071 0.000 1.075 139 N HN 0.190 nan 8.380 nan 0.000 0.478 140 L N 1.584 122.920 121.223 0.187 0.000 2.456 140 L HA -0.126 4.216 4.340 0.003 0.000 0.224 140 L C 1.852 178.901 176.870 0.298 0.000 1.148 140 L CA 0.836 55.809 54.840 0.223 0.000 0.825 140 L CB -0.398 41.789 42.059 0.213 0.000 0.937 140 L HN 0.714 nan 8.230 nan 0.000 0.450 141 H N -3.016 116.144 119.070 0.150 0.000 2.556 141 H HA 0.097 4.655 4.556 0.004 0.000 0.268 141 H C 1.596 177.020 175.328 0.160 0.000 0.996 141 H CA 0.375 56.535 56.048 0.187 0.000 1.157 141 H CB 0.077 29.951 29.762 0.186 0.000 1.355 141 H HN 0.177 nan 8.280 nan 0.000 0.597 142 G N 0.135 109.082 108.800 0.245 0.000 3.453 142 G HA2 0.086 4.048 3.960 0.003 0.000 0.263 142 G HA3 0.086 4.048 3.960 0.003 0.000 0.263 142 G C 0.635 175.586 174.900 0.085 0.000 1.060 142 G CA -0.280 44.852 45.100 0.053 0.000 0.793 142 G HN 0.458 nan 8.290 nan 0.000 0.532 143 Q N -0.319 119.569 119.800 0.147 0.000 2.113 143 Q HA 0.090 4.432 4.340 0.003 0.000 0.225 143 Q C -1.145 174.995 176.000 0.232 0.000 0.786 143 Q CA -0.598 55.305 55.803 0.167 0.000 0.989 143 Q CB 1.051 29.942 28.738 0.254 0.000 1.174 143 Q HN 0.246 nan 8.270 nan 0.000 0.470 144 P HA -0.211 nan 4.420 nan 0.000 0.216 144 P C 1.381 178.775 177.300 0.157 0.000 1.157 144 P CA 1.369 64.592 63.100 0.205 0.000 0.880 144 P CB 0.093 31.962 31.700 0.281 0.000 0.791 145 V N 1.181 121.071 119.914 -0.040 0.000 2.490 145 V HA -0.214 3.908 4.120 0.003 0.000 0.250 145 V C 3.065 179.128 176.094 -0.051 0.000 1.061 145 V CA 2.307 64.517 62.300 -0.150 0.000 1.064 145 V CB -1.823 29.759 31.823 -0.401 0.000 0.670 145 V HN 0.320 nan 8.190 nan 0.000 0.461 146 S N 0.299 115.983 115.700 -0.027 0.000 2.382 146 S HA -0.196 4.276 4.470 0.003 0.000 0.228 146 S C 1.823 176.338 174.600 -0.142 0.000 1.027 146 S CA 1.524 59.660 58.200 -0.108 0.000 0.991 146 S CB -0.783 62.308 63.200 -0.181 0.000 0.823 146 S HN 0.488 nan 8.310 nan 0.000 0.469 147 F N 1.298 121.169 119.950 -0.131 0.000 2.502 147 F HA 0.341 4.870 4.527 0.003 0.000 0.298 147 F C 1.856 177.582 175.800 -0.122 0.000 1.111 147 F CA 0.495 58.401 58.000 -0.156 0.000 1.445 147 F CB -0.197 38.686 39.000 -0.194 0.000 1.081 147 F HN 0.190 nan 8.300 nan 0.000 0.558 148 L N -0.908 120.366 121.223 0.084 0.000 2.513 148 L HA 0.135 4.477 4.340 0.003 0.000 0.222 148 L C 0.391 177.254 176.870 -0.012 0.000 1.096 148 L CA 0.046 54.905 54.840 0.033 0.000 0.857 148 L CB 0.016 42.104 42.059 0.049 0.000 1.026 148 L HN -0.083 nan 8.230 nan 0.000 0.469 149 L N 0.773 121.975 121.223 -0.036 0.000 2.313 149 L HA 0.107 4.449 4.340 0.003 0.000 0.282 149 L C 1.232 178.071 176.870 -0.051 0.000 1.092 149 L CA -0.051 54.761 54.840 -0.047 0.000 0.831 149 L CB 1.166 43.189 42.059 -0.059 0.000 1.159 149 L HN 0.089 nan 8.230 nan 0.000 0.442 150 K N 1.957 122.333 120.400 -0.040 0.000 2.097 150 K HA -0.188 4.134 4.320 0.003 0.000 0.206 150 K C 1.348 177.922 176.600 -0.044 0.000 1.049 150 K CA 1.486 57.750 56.287 -0.039 0.000 0.933 150 K CB 0.123 32.606 32.500 -0.029 0.000 0.717 150 K HN 0.560 nan 8.250 nan 0.000 0.442 151 E N 0.377 120.550 120.200 -0.044 0.000 2.347 151 E HA -0.112 4.240 4.350 0.003 0.000 0.196 151 E C 1.198 177.766 176.600 -0.053 0.000 1.008 151 E CA 0.549 56.922 56.400 -0.044 0.000 0.852 151 E CB 0.120 29.796 29.700 -0.041 0.000 0.783 151 E HN 0.043 nan 8.360 nan 0.000 0.505 152 L N 0.531 121.714 121.223 -0.068 0.000 2.554 152 L HA 0.096 4.438 4.340 0.003 0.000 0.225 152 L C 0.094 176.899 176.870 -0.107 0.000 1.104 152 L CA 0.302 55.090 54.840 -0.087 0.000 0.866 152 L CB -0.202 41.792 42.059 -0.108 0.000 1.047 152 L HN -0.076 nan 8.230 nan 0.000 0.468 153 K N -0.450 119.893 120.400 -0.095 0.000 2.447 153 K HA 0.461 4.783 4.320 0.003 0.000 0.281 153 K C 1.007 177.559 176.600 -0.080 0.000 1.031 153 K CA 0.811 57.038 56.287 -0.099 0.000 1.019 153 K CB 0.091 32.546 32.500 -0.074 0.000 0.918 153 K HN 0.109 nan 8.250 nan 0.000 0.476 154 G N 2.578 111.326 108.800 -0.087 0.000 2.352 154 G HA2 -0.212 3.750 3.960 0.003 0.000 0.204 154 G HA3 -0.212 3.750 3.960 0.003 0.000 0.204 154 G C 0.681 175.539 174.900 -0.070 0.000 1.004 154 G CA -0.090 44.971 45.100 -0.064 0.000 0.648 154 G HN 0.485 nan 8.290 nan 0.000 0.491 155 K N 0.272 120.615 120.400 -0.093 0.000 2.353 155 K HA 0.389 4.711 4.320 0.003 0.000 0.195 155 K C 0.625 177.137 176.600 -0.147 0.000 1.031 155 K CA 0.098 56.328 56.287 -0.096 0.000 1.079 155 K CB 0.807 33.255 32.500 -0.087 0.000 0.857 155 K HN 0.404 nan 8.250 nan 0.000 0.535 156 I N 4.858 125.311 120.570 -0.195 0.000 2.307 156 I HA 0.191 4.363 4.170 0.003 0.000 0.289 156 I C -2.007 173.995 176.117 -0.193 0.000 1.021 156 I CA -2.965 58.152 61.300 -0.305 0.000 1.224 156 I CB 0.463 38.186 38.000 -0.462 0.000 1.376 156 I HN -0.128 nan 8.210 nan 0.000 0.470 157 P HA 0.134 nan 4.420 nan 0.000 0.274 157 P C -0.561 176.690 177.300 -0.082 0.000 1.246 157 P CA -0.410 62.683 63.100 -0.012 0.000 0.795 157 P CB 1.139 32.938 31.700 0.164 0.000 1.006 158 D N 0.845 121.204 120.400 -0.068 0.000 2.383 158 D HA 0.133 4.775 4.640 0.003 0.000 0.245 158 D C -0.022 176.053 176.300 -0.375 0.000 1.263 158 D CA 0.162 54.087 54.000 -0.125 0.000 0.936 158 D CB 0.184 40.950 40.800 -0.055 0.000 1.053 158 D HN 0.019 nan 8.370 nan 0.000 0.507 159 V N 4.352 124.047 119.914 -0.365 0.000 2.498 159 V HA 0.169 4.291 4.120 0.003 0.000 0.279 159 V C -1.917 174.116 176.094 -0.101 0.000 1.048 159 V CA -1.723 60.224 62.300 -0.587 0.000 0.967 159 V CB 1.117 32.834 31.823 -0.177 0.000 0.988 159 V HN 0.263 nan 8.190 nan 0.000 0.473 160 P HA 0.215 nan 4.420 nan 0.000 0.262 160 P C 0.956 178.291 177.300 0.058 0.000 1.182 160 P CA 1.499 64.597 63.100 -0.002 0.000 0.761 160 P CB 0.532 32.244 31.700 0.020 0.000 0.795 161 G N 1.963 110.752 108.800 -0.018 0.000 2.213 161 G HA2 -0.261 3.701 3.960 0.003 0.000 0.226 161 G HA3 -0.261 3.701 3.960 0.003 0.000 0.226 161 G C 0.293 174.988 174.900 -0.343 0.000 0.992 161 G CA -0.409 44.559 45.100 -0.220 0.000 0.632 161 G HN 0.441 nan 8.290 nan 0.000 0.511 162 F N 1.976 121.938 119.950 0.019 0.000 2.791 162 F HA 0.348 4.877 4.527 0.004 0.000 0.308 162 F C 1.937 177.584 175.800 -0.255 0.000 1.138 162 F CA 0.414 58.292 58.000 -0.204 0.000 1.294 162 F CB 0.735 39.628 39.000 -0.179 0.000 0.975 162 F HN 0.201 nan 8.300 nan 0.000 0.512 163 S N 0.070 115.805 115.700 0.058 0.000 2.481 163 S HA -0.144 4.328 4.470 0.003 0.000 0.231 163 S C 1.731 176.356 174.600 0.041 0.000 0.996 163 S CA 0.466 58.692 58.200 0.044 0.000 0.942 163 S CB -0.703 62.543 63.200 0.077 0.000 0.768 163 S HN 0.694 nan 8.310 nan 0.000 0.520 164 W N 1.867 123.190 121.300 0.039 0.000 2.658 164 W HA 0.337 4.999 4.660 0.003 0.000 0.263 164 W C -0.279 176.274 176.519 0.057 0.000 1.274 164 W CA -0.431 56.931 57.345 0.027 0.000 1.343 164 W CB -0.939 28.515 29.460 -0.009 0.000 1.106 164 W HN -0.035 nan 8.180 nan 0.000 0.615 165 V N 3.246 122.619 119.914 -0.902 0.000 2.655 165 V HA 0.165 4.287 4.120 0.003 0.000 0.300 165 V C 0.208 176.146 176.094 -0.260 0.000 1.044 165 V CA 0.822 62.640 62.300 -0.804 0.000 1.095 165 V CB 0.883 32.252 31.823 -0.757 0.000 0.952 165 V HN -0.002 nan 8.190 nan 0.000 0.485 166 T N 6.632 121.098 114.554 -0.148 0.000 2.949 166 T HA 0.357 4.709 4.350 0.003 0.000 0.300 166 T C -2.603 172.074 174.700 -0.038 0.000 0.988 166 T CA -0.842 61.225 62.100 -0.055 0.000 0.993 166 T CB 1.718 70.585 68.868 -0.002 0.000 0.984 166 T HN 0.574 nan 8.240 nan 0.000 0.442 167 P HA 0.061 nan 4.420 nan 0.000 0.261 167 P C 0.617 177.910 177.300 -0.012 0.000 1.173 167 P CA -0.091 62.994 63.100 -0.025 0.000 0.760 167 P CB 0.257 31.934 31.700 -0.038 0.000 0.783 168 C N 2.681 121.979 119.300 -0.004 0.000 3.491 168 C HA 0.528 4.990 4.460 0.003 0.000 0.298 168 C C 0.875 175.859 174.990 -0.010 0.000 1.424 168 C CA -0.700 58.318 59.018 -0.000 0.000 1.772 168 C CB -1.450 26.299 27.740 0.015 0.000 2.447 168 C HN 0.605 nan 8.230 nan 0.000 0.670 169 I N -1.130 119.431 120.570 -0.014 0.000 2.730 169 I HA 0.757 4.930 4.170 0.003 0.000 0.298 169 I C -0.604 175.500 176.117 -0.021 0.000 1.089 169 I CA -0.389 60.900 61.300 -0.018 0.000 1.041 169 I CB 2.150 40.139 38.000 -0.018 0.000 1.235 169 I HN -0.084 nan 8.210 nan 0.000 0.423 170 S N 2.624 118.312 115.700 -0.019 0.000 2.654 170 S HA 0.560 5.032 4.470 0.003 0.000 0.283 170 S C 1.200 175.793 174.600 -0.011 0.000 1.180 170 S CA -0.128 58.061 58.200 -0.019 0.000 1.021 170 S CB 1.774 64.963 63.200 -0.019 0.000 1.018 170 S HN 0.889 nan 8.310 nan 0.000 0.532 171 A N 1.947 124.762 122.820 -0.009 0.000 1.986 171 A HA -0.192 4.130 4.320 0.003 0.000 0.220 171 A C 1.974 179.590 177.584 0.053 0.000 1.171 171 A CA 1.835 53.876 52.037 0.007 0.000 0.640 171 A CB -0.675 18.325 19.000 0.000 0.000 0.811 171 A HN 0.853 nan 8.150 nan 0.000 0.451 172 K N -0.932 119.498 120.400 0.050 0.000 2.439 172 K HA -0.055 4.267 4.320 0.003 0.000 0.197 172 K C -0.279 176.352 176.600 0.052 0.000 1.041 172 K CA 1.254 57.590 56.287 0.082 0.000 0.970 172 K CB -0.067 32.431 32.500 -0.004 0.000 0.773 172 K HN 0.310 nan 8.250 nan 0.000 0.479 173 D N 1.173 121.593 120.400 0.034 0.000 2.388 173 D HA 0.181 4.823 4.640 0.003 0.000 0.221 173 D C -0.061 176.277 176.300 0.064 0.000 1.133 173 D CA 0.081 54.094 54.000 0.022 0.000 0.831 173 D CB 0.393 41.188 40.800 -0.008 0.000 0.962 173 D HN 0.307 nan 8.370 nan 0.000 0.502 174 I N 0.163 120.791 120.570 0.098 0.000 2.686 174 I HA 0.305 4.477 4.170 0.003 0.000 0.295 174 I C -1.721 174.430 176.117 0.057 0.000 1.114 174 I CA -0.820 60.502 61.300 0.037 0.000 1.038 174 I CB 2.459 40.391 38.000 -0.113 0.000 1.238 174 I HN -0.402 nan 8.210 nan 0.000 0.420 175 V N 6.871 126.813 119.914 0.046 0.000 2.577 175 V HA 0.415 4.537 4.120 0.003 0.000 0.303 175 V C -1.143 175.011 176.094 0.100 0.000 1.042 175 V CA -0.539 61.820 62.300 0.097 0.000 0.872 175 V CB 1.643 33.599 31.823 0.221 0.000 0.998 175 V HN 0.528 nan 8.190 nan 0.000 0.423 176 Y N 4.518 124.952 120.300 0.223 0.000 2.310 176 Y HA 0.701 5.253 4.550 0.003 0.000 0.326 176 Y C 0.244 176.324 175.900 0.300 0.000 1.151 176 Y CA -0.686 57.566 58.100 0.253 0.000 1.195 176 Y CB 1.509 40.069 38.460 0.167 0.000 1.210 176 Y HN 0.429 nan 8.280 nan 0.000 0.483 177 I N 1.437 122.266 120.570 0.432 0.000 2.548 177 I HA 0.434 4.606 4.170 0.003 0.000 0.287 177 I C 0.362 176.595 176.117 0.194 0.000 1.103 177 I CA -0.455 61.025 61.300 0.300 0.000 1.049 177 I CB 2.142 40.249 38.000 0.179 0.000 1.232 177 I HN 0.786 nan 8.210 nan 0.000 0.429 178 G N 5.076 113.977 108.800 0.168 0.000 2.179 178 G HA2 -0.181 3.782 3.960 0.003 0.000 0.220 178 G HA3 -0.181 3.782 3.960 0.003 0.000 0.220 178 G C 0.112 175.044 174.900 0.054 0.000 0.990 178 G CA -0.672 44.483 45.100 0.091 0.000 0.646 178 G HN 0.464 nan 8.290 nan 0.000 0.517 179 L N 0.495 121.756 121.223 0.064 0.000 2.578 179 L HA 0.330 4.672 4.340 0.003 0.000 0.279 179 L C 1.751 178.585 176.870 -0.059 0.000 1.227 179 L CA 1.218 56.034 54.840 -0.040 0.000 0.900 179 L CB 0.298 42.296 42.059 -0.101 0.000 1.144 179 L HN 0.568 nan 8.230 nan 0.000 0.496 180 R N 0.013 120.440 120.500 -0.121 0.000 2.471 180 R HA 0.207 4.549 4.340 0.003 0.000 0.326 180 R C -0.603 175.622 176.300 -0.125 0.000 0.875 180 R CA -0.435 55.603 56.100 -0.103 0.000 1.102 180 R CB 0.432 30.691 30.300 -0.070 0.000 1.749 180 R HN 0.449 nan 8.270 nan 0.000 0.487 181 D N 1.546 121.844 120.400 -0.170 0.000 2.429 181 D HA 0.234 4.876 4.640 0.003 0.000 0.255 181 D C -1.321 174.948 176.300 -0.052 0.000 1.257 181 D CA -0.242 53.699 54.000 -0.099 0.000 0.890 181 D CB 1.862 42.618 40.800 -0.074 0.000 1.267 181 D HN -0.021 nan 8.370 nan 0.000 0.521 182 V N 2.596 122.454 119.914 -0.093 0.000 2.435 182 V HA 0.319 4.441 4.120 0.003 0.000 0.290 182 V C 0.321 176.375 176.094 -0.068 0.000 1.030 182 V CA -0.893 61.347 62.300 -0.101 0.000 0.881 182 V CB 1.870 33.583 31.823 -0.184 0.000 0.983 182 V HN 0.291 nan 8.190 nan 0.000 0.445 183 D N 5.789 126.168 120.400 -0.034 0.000 2.362 183 D HA 0.183 4.825 4.640 0.003 0.000 0.242 183 D C -1.481 174.815 176.300 -0.008 0.000 1.132 183 D CA -1.522 52.467 54.000 -0.018 0.000 0.907 183 D CB 1.396 42.192 40.800 -0.007 0.000 1.195 183 D HN 0.239 nan 8.370 nan 0.000 0.429 184 P HA -0.131 nan 4.420 nan 0.000 0.215 184 P C 1.390 178.731 177.300 0.068 0.000 1.157 184 P CA 1.577 64.696 63.100 0.032 0.000 0.874 184 P CB 0.178 31.881 31.700 0.007 0.000 0.790 185 G N -0.346 108.472 108.800 0.030 0.000 2.422 185 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 185 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 185 G C 1.453 176.393 174.900 0.066 0.000 1.146 185 G CA 0.586 45.709 45.100 0.039 0.000 0.769 185 G HN 0.294 nan 8.290 nan 0.000 0.547 186 E N -0.661 119.551 120.200 0.019 0.000 2.072 186 E HA -0.133 4.219 4.350 0.003 0.000 0.191 186 E C 2.098 178.680 176.600 -0.031 0.000 0.985 186 E CA 0.597 56.978 56.400 -0.031 0.000 0.801 186 E CB -0.281 29.371 29.700 -0.079 0.000 0.750 186 E HN 0.600 nan 8.360 nan 0.000 0.452 187 H N -0.489 118.520 119.070 -0.102 0.000 2.389 187 H HA -0.167 4.391 4.556 0.003 0.000 0.299 187 H C 2.079 177.364 175.328 -0.072 0.000 1.081 187 H CA 1.370 57.336 56.048 -0.136 0.000 1.345 187 H CB 0.046 29.742 29.762 -0.110 0.000 1.393 187 H HN 0.204 nan 8.280 nan 0.000 0.520 188 Y N 1.476 121.710 120.300 -0.111 0.000 2.128 188 Y HA -0.238 4.315 4.550 0.004 0.000 0.284 188 Y C 2.473 178.282 175.900 -0.152 0.000 1.154 188 Y CA 1.848 59.865 58.100 -0.138 0.000 1.149 188 Y CB -0.585 37.833 38.460 -0.070 0.000 0.976 188 Y HN 0.145 nan 8.280 nan 0.000 0.505 189 I N -0.470 120.023 120.570 -0.128 0.000 2.286 189 I HA -0.335 3.837 4.170 0.003 0.000 0.248 189 I C 2.450 178.435 176.117 -0.221 0.000 1.115 189 I CA 1.161 62.356 61.300 -0.175 0.000 1.392 189 I CB -0.480 37.484 38.000 -0.060 0.000 1.065 189 I HN 0.299 nan 8.210 nan 0.000 0.418 190 L N 0.564 121.649 121.223 -0.230 0.000 1.970 190 L HA -0.235 4.107 4.340 0.003 0.000 0.212 190 L C 2.655 179.408 176.870 -0.195 0.000 1.071 190 L CA 1.487 56.203 54.840 -0.207 0.000 0.751 190 L CB -0.540 41.309 42.059 -0.351 0.000 0.889 190 L HN 0.213 nan 8.230 nan 0.000 0.432 191 K N -0.777 119.419 120.400 -0.340 0.000 2.211 191 K HA -0.053 4.269 4.320 0.003 0.000 0.203 191 K C 1.971 178.397 176.600 -0.291 0.000 1.050 191 K CA 1.211 57.322 56.287 -0.292 0.000 0.945 191 K CB -0.661 31.611 32.500 -0.381 0.000 0.732 191 K HN 0.319 nan 8.250 nan 0.000 0.451 192 T N 1.630 115.933 114.554 -0.419 0.000 2.896 192 T HA 0.089 4.441 4.350 0.003 0.000 0.263 192 T C 1.776 176.339 174.700 -0.228 0.000 1.050 192 T CA 0.622 62.474 62.100 -0.413 0.000 1.140 192 T CB 0.060 68.502 68.868 -0.711 0.000 0.877 192 T HN 0.077 nan 8.240 nan 0.000 0.457 193 L N 0.438 121.552 121.223 -0.180 0.000 2.592 193 L HA 0.298 4.640 4.340 0.003 0.000 0.227 193 L C 1.658 178.492 176.870 -0.060 0.000 1.127 193 L CA 0.134 54.914 54.840 -0.100 0.000 0.884 193 L CB -0.450 41.563 42.059 -0.076 0.000 1.065 193 L HN 0.441 nan 8.230 nan 0.000 0.457 194 G N 1.672 110.432 108.800 -0.068 0.000 2.246 194 G HA2 -0.282 3.680 3.960 0.003 0.000 0.273 194 G HA3 -0.282 3.680 3.960 0.003 0.000 0.273 194 G C 0.162 175.064 174.900 0.004 0.000 1.055 194 G CA -0.153 44.926 45.100 -0.035 0.000 0.851 194 G HN 0.310 nan 8.290 nan 0.000 0.500 195 I N -0.169 120.421 120.570 0.034 0.000 2.556 195 I HA 0.172 4.344 4.170 0.003 0.000 0.284 195 I C 0.918 177.074 176.117 0.064 0.000 1.114 195 I CA -0.426 60.925 61.300 0.085 0.000 1.418 195 I CB 0.874 38.960 38.000 0.143 0.000 1.394 195 I HN 0.045 nan 8.210 nan 0.000 0.552 196 K N 7.582 127.927 120.400 -0.091 0.000 2.349 196 K HA 0.212 4.534 4.320 0.003 0.000 0.288 196 K C -1.188 175.292 176.600 -0.200 0.000 1.058 196 K CA 0.178 56.212 56.287 -0.421 0.000 0.953 196 K CB 0.200 32.116 32.500 -0.973 0.000 0.997 196 K HN 0.415 nan 8.250 nan 0.000 0.477 197 Y N 1.402 121.470 120.300 -0.388 0.000 2.571 197 Y HA 0.626 5.180 4.550 0.006 0.000 0.341 197 Y C -1.464 174.129 175.900 -0.511 0.000 1.076 197 Y CA -1.626 56.353 58.100 -0.201 0.000 1.029 197 Y CB 1.056 39.508 38.460 -0.013 0.000 1.308 197 Y HN 0.295 nan 8.280 nan 0.000 0.461 198 F N 2.293 122.358 119.950 0.191 0.000 2.691 198 F HA 0.475 5.003 4.527 0.001 0.000 0.371 198 F C 0.447 176.355 175.800 0.180 0.000 1.159 198 F CA -0.730 57.332 58.000 0.103 0.000 1.174 198 F CB 1.314 40.341 39.000 0.045 0.000 1.419 198 F HN 0.744 nan 8.300 nan 0.000 0.514 199 S N 1.811 117.720 115.700 0.348 0.000 2.634 199 S HA 0.101 4.574 4.470 0.003 0.000 0.254 199 S C 1.494 176.193 174.600 0.165 0.000 1.299 199 S CA -0.625 57.703 58.200 0.213 0.000 0.974 199 S CB 0.636 63.930 63.200 0.157 0.000 1.001 199 S HN 0.487 nan 8.310 nan 0.000 0.584 200 M N 0.645 120.302 119.600 0.096 0.000 2.279 200 M HA -0.054 4.428 4.480 0.003 0.000 0.264 200 M C 2.200 178.546 176.300 0.078 0.000 1.062 200 M CA 1.341 56.688 55.300 0.079 0.000 1.099 200 M CB -2.250 30.377 32.600 0.045 0.000 1.394 200 M HN 0.830 nan 8.290 nan 0.000 0.426 201 T N 0.275 114.876 114.554 0.078 0.000 2.746 201 T HA -0.137 4.215 4.350 0.003 0.000 0.267 201 T C 1.692 176.443 174.700 0.084 0.000 1.039 201 T CA 1.404 63.545 62.100 0.068 0.000 1.142 201 T CB -0.057 68.848 68.868 0.061 0.000 0.866 201 T HN 0.296 nan 8.240 nan 0.000 0.444 202 E N 0.589 120.864 120.200 0.125 0.000 2.107 202 E HA -0.020 4.332 4.350 0.003 0.000 0.191 202 E C 2.306 178.998 176.600 0.154 0.000 0.982 202 E CA 0.403 56.899 56.400 0.159 0.000 0.809 202 E CB -0.515 29.335 29.700 0.250 0.000 0.756 202 E HN 0.252 nan 8.360 nan 0.000 0.459 203 V N 1.593 121.589 119.914 0.136 0.000 2.427 203 V HA -0.230 3.892 4.120 0.003 0.000 0.248 203 V C 1.433 177.554 176.094 0.045 0.000 1.051 203 V CA 1.870 64.215 62.300 0.075 0.000 1.048 203 V CB -0.438 31.427 31.823 0.069 0.000 0.666 203 V HN 0.216 nan 8.190 nan 0.000 0.456 204 D N -0.103 120.328 120.400 0.051 0.000 2.097 204 D HA -0.162 4.480 4.640 0.003 0.000 0.197 204 D C 2.271 178.588 176.300 0.028 0.000 0.984 204 D CA 1.384 55.404 54.000 0.034 0.000 0.826 204 D CB -0.260 40.561 40.800 0.035 0.000 0.973 204 D HN 0.372 nan 8.370 nan 0.000 0.460 205 R N 0.489 121.013 120.500 0.039 0.000 2.066 205 R HA -0.051 4.291 4.340 0.003 0.000 0.232 205 R C 2.195 178.511 176.300 0.027 0.000 1.131 205 R CA 1.021 57.142 56.100 0.033 0.000 0.955 205 R CB -0.168 30.157 30.300 0.042 0.000 0.851 205 R HN 0.179 nan 8.270 nan 0.000 0.432 206 L N -0.617 120.628 121.223 0.036 0.000 2.354 206 L HA 0.313 4.655 4.340 0.003 0.000 0.212 206 L C 0.802 177.662 176.870 -0.017 0.000 1.091 206 L CA 0.304 55.155 54.840 0.018 0.000 0.828 206 L CB 0.084 42.167 42.059 0.041 0.000 0.973 206 L HN 0.535 nan 8.230 nan 0.000 0.461 207 G N 0.423 109.208 108.800 -0.026 0.000 2.719 207 G HA2 -0.215 3.747 3.960 0.003 0.000 0.686 207 G HA3 -0.215 3.747 3.960 0.003 0.000 0.686 207 G C -0.012 174.828 174.900 -0.100 0.000 1.201 207 G CA -0.289 44.773 45.100 -0.064 0.000 0.768 207 G HN -0.017 nan 8.290 nan 0.000 0.629 208 I N 2.144 122.632 120.570 -0.136 0.000 2.454 208 I HA 0.062 4.234 4.170 0.003 0.000 0.254 208 I C 2.513 178.524 176.117 -0.177 0.000 1.156 208 I CA 3.009 64.222 61.300 -0.144 0.000 1.433 208 I CB -0.529 37.389 38.000 -0.137 0.000 1.082 208 I HN 0.910 nan 8.210 nan 0.000 0.432 209 G N -0.099 108.520 108.800 -0.301 0.000 2.433 209 G HA2 -0.317 3.645 3.960 0.003 0.000 0.216 209 G HA3 -0.317 3.645 3.960 0.003 0.000 0.216 209 G C 1.732 176.614 174.900 -0.030 0.000 1.186 209 G CA 0.953 45.941 45.100 -0.187 0.000 0.779 209 G HN 0.297 nan 8.290 nan 0.000 0.543 210 K N 0.427 120.785 120.400 -0.070 0.000 2.097 210 K HA 0.053 4.375 4.320 0.003 0.000 0.205 210 K C 2.506 179.023 176.600 -0.138 0.000 1.050 210 K CA 0.939 57.192 56.287 -0.057 0.000 0.938 210 K CB -0.796 31.683 32.500 -0.035 0.000 0.718 210 K HN 0.155 nan 8.250 nan 0.000 0.442 211 V N 0.807 120.582 119.914 -0.230 0.000 2.252 211 V HA -0.307 3.815 4.120 0.003 0.000 0.249 211 V C 2.389 178.159 176.094 -0.541 0.000 1.056 211 V CA 1.969 63.920 62.300 -0.582 0.000 1.022 211 V CB -0.425 31.125 31.823 -0.455 0.000 0.641 211 V HN 0.367 nan 8.190 nan 0.000 0.445 212 M N -0.837 118.645 119.600 -0.197 0.000 2.175 212 M HA -0.141 4.341 4.480 0.003 0.000 0.264 212 M C 2.140 178.409 176.300 -0.052 0.000 1.063 212 M CA 1.543 56.798 55.300 -0.075 0.000 1.119 212 M CB -1.226 31.438 32.600 0.106 0.000 1.377 212 M HN 0.517 nan 8.290 nan 0.000 0.415 213 E N 0.500 120.684 120.200 -0.026 0.000 2.051 213 E HA -0.210 4.142 4.350 0.003 0.000 0.192 213 E C 1.776 178.381 176.600 0.008 0.000 0.991 213 E CA 1.401 57.803 56.400 0.003 0.000 0.799 213 E CB 0.083 29.792 29.700 0.015 0.000 0.748 213 E HN 0.538 nan 8.360 nan 0.000 0.449 214 E N -0.473 119.714 120.200 -0.022 0.000 2.153 214 E HA -0.141 4.211 4.350 0.003 0.000 0.194 214 E C 2.097 178.787 176.600 0.150 0.000 0.988 214 E CA 1.443 57.891 56.400 0.081 0.000 0.811 214 E CB 0.012 29.807 29.700 0.158 0.000 0.746 214 E HN 0.285 nan 8.360 nan 0.000 0.466 215 T N 1.566 116.130 114.554 0.017 0.000 2.674 215 T HA -0.110 4.242 4.350 0.003 0.000 0.265 215 T C 1.983 176.784 174.700 0.170 0.000 1.039 215 T CA 0.872 63.052 62.100 0.134 0.000 1.150 215 T CB -0.191 68.686 68.868 0.014 0.000 0.864 215 T HN 0.093 nan 8.240 nan 0.000 0.427 216 L N 0.733 122.006 121.223 0.084 0.000 2.141 216 L HA -0.041 4.301 4.340 0.003 0.000 0.209 216 L C 2.838 179.754 176.870 0.077 0.000 1.094 216 L CA 0.877 55.757 54.840 0.066 0.000 0.763 216 L CB -0.563 41.507 42.059 0.019 0.000 0.908 216 L HN 0.263 nan 8.230 nan 0.000 0.437 217 S N -0.888 114.869 115.700 0.094 0.000 2.387 217 S HA -0.208 4.264 4.470 0.003 0.000 0.226 217 S C 2.026 176.699 174.600 0.123 0.000 1.026 217 S CA 0.818 59.071 58.200 0.088 0.000 0.972 217 S CB -0.238 63.014 63.200 0.088 0.000 0.814 217 S HN 0.484 nan 8.310 nan 0.000 0.477 218 Y N 1.600 121.932 120.300 0.053 0.000 2.200 218 Y HA 0.077 4.628 4.550 0.002 0.000 0.290 218 Y C 1.775 177.697 175.900 0.037 0.000 1.137 218 Y CA 1.592 59.724 58.100 0.054 0.000 1.163 218 Y CB -0.196 38.321 38.460 0.094 0.000 0.988 218 Y HN 0.234 nan 8.280 nan 0.000 0.518 219 L N -0.778 120.496 121.223 0.085 0.000 2.202 219 L HA -0.055 4.287 4.340 0.003 0.000 0.205 219 L C 1.729 178.572 176.870 -0.046 0.000 1.083 219 L CA 0.672 55.499 54.840 -0.021 0.000 0.790 219 L CB -0.174 41.939 42.059 0.089 0.000 0.942 219 L HN 0.217 nan 8.230 nan 0.000 0.452 220 L N -1.251 119.966 121.223 -0.010 0.000 2.616 220 L HA 0.212 4.554 4.340 0.003 0.000 0.229 220 L C 2.348 179.203 176.870 -0.025 0.000 1.110 220 L CA 0.151 54.980 54.840 -0.019 0.000 0.884 220 L CB -0.561 41.493 42.059 -0.008 0.000 1.115 220 L HN 0.164 nan 8.230 nan 0.000 0.481 221 G N 1.173 109.957 108.800 -0.028 0.000 2.777 221 G HA2 -0.370 3.592 3.960 0.003 0.000 0.217 221 G HA3 -0.370 3.592 3.960 0.003 0.000 0.217 221 G C 1.562 176.442 174.900 -0.033 0.000 1.295 221 G CA 1.256 46.342 45.100 -0.024 0.000 0.800 221 G HN 0.284 nan 8.290 nan 0.000 0.637 222 R N 0.461 120.929 120.500 -0.053 0.000 2.112 222 R HA -0.122 4.220 4.340 0.003 0.000 0.242 222 R C 0.233 176.513 176.300 -0.033 0.000 1.137 222 R CA 2.030 58.103 56.100 -0.045 0.000 0.944 222 R CB -0.119 30.145 30.300 -0.061 0.000 0.857 222 R HN 0.492 nan 8.270 nan 0.000 0.435 223 K N -1.367 119.012 120.400 -0.036 0.000 2.578 223 K HA 0.364 4.686 4.320 0.003 0.000 0.287 223 K C -1.569 175.016 176.600 -0.024 0.000 1.010 223 K CA -1.069 55.203 56.287 -0.025 0.000 0.889 223 K CB 0.558 33.046 32.500 -0.021 0.000 1.514 223 K HN -0.245 nan 8.250 nan 0.000 0.424 224 K N 1.373 121.762 120.400 -0.018 0.000 2.185 224 K HA 0.558 4.880 4.320 0.003 0.000 0.271 224 K C -0.395 176.198 176.600 -0.013 0.000 1.013 224 K CA -0.476 55.800 56.287 -0.017 0.000 0.943 224 K CB 0.848 33.338 32.500 -0.017 0.000 0.998 224 K HN 0.803 nan 8.250 nan 0.000 0.468 225 R N 0.331 120.822 120.500 -0.015 0.000 2.690 225 R HA 0.416 4.758 4.340 0.003 0.000 0.269 225 R C -3.088 173.200 176.300 -0.021 0.000 1.037 225 R CA -1.829 54.265 56.100 -0.010 0.000 0.877 225 R CB -0.755 29.539 30.300 -0.009 0.000 1.255 225 R HN 0.224 nan 8.270 nan 0.000 0.467 226 P HA 0.060 nan 4.420 nan 0.000 0.265 226 P C -0.439 176.858 177.300 -0.006 0.000 1.187 226 P CA 0.100 63.168 63.100 -0.054 0.000 0.766 226 P CB 0.376 31.988 31.700 -0.147 0.000 0.820 227 I N 3.019 123.612 120.570 0.037 0.000 2.377 227 I HA 0.227 4.400 4.170 0.003 0.000 0.293 227 I C 0.212 176.425 176.117 0.161 0.000 0.987 227 I CA -0.359 60.982 61.300 0.070 0.000 1.185 227 I CB 1.063 39.081 38.000 0.029 0.000 1.341 227 I HN 0.465 nan 8.210 nan 0.000 0.455 228 H N 6.163 125.293 119.070 0.101 0.000 2.551 228 H HA 0.491 5.049 4.556 0.003 0.000 0.321 228 H C -1.216 174.182 175.328 0.117 0.000 1.028 228 H CA -0.595 55.558 56.048 0.175 0.000 1.215 228 H CB 1.378 31.251 29.762 0.185 0.000 1.414 228 H HN 0.424 nan 8.280 nan 0.000 0.480 229 L N 4.624 125.739 121.223 -0.180 0.000 2.276 229 L HA 0.407 4.749 4.340 0.003 0.000 0.286 229 L C -0.672 176.136 176.870 -0.102 0.000 1.024 229 L CA 0.007 54.813 54.840 -0.057 0.000 0.826 229 L CB 1.308 43.342 42.059 -0.043 0.000 1.211 229 L HN 0.559 nan 8.230 nan 0.000 0.422 230 S N 5.400 121.093 115.700 -0.011 0.000 2.434 230 S HA 0.413 4.885 4.470 0.003 0.000 0.318 230 S C -0.838 173.637 174.600 -0.208 0.000 1.062 230 S CA -0.402 57.727 58.200 -0.118 0.000 1.116 230 S CB -0.299 62.700 63.200 -0.334 0.000 0.977 230 S HN 0.442 nan 8.310 nan 0.000 0.480 231 F N 4.799 124.606 119.950 -0.238 0.000 2.350 231 F HA 0.358 4.887 4.527 0.003 0.000 0.365 231 F C 0.131 175.765 175.800 -0.278 0.000 1.122 231 F CA -1.358 56.520 58.000 -0.203 0.000 1.139 231 F CB 0.660 39.577 39.000 -0.140 0.000 1.220 231 F HN 0.408 nan 8.300 nan 0.000 0.499 232 D N 4.869 125.169 120.400 -0.166 0.000 2.280 232 D HA 0.083 4.725 4.640 0.003 0.000 0.243 232 D C 1.292 177.687 176.300 0.159 0.000 1.129 232 D CA -0.185 53.739 54.000 -0.128 0.000 0.848 232 D CB 1.605 42.392 40.800 -0.022 0.000 1.107 232 D HN 0.432 nan 8.370 nan 0.000 0.471 233 V N 1.980 122.034 119.914 0.233 0.000 2.688 233 V HA -0.196 3.926 4.120 0.003 0.000 0.256 233 V C 1.257 177.495 176.094 0.239 0.000 1.084 233 V CA 1.904 64.384 62.300 0.301 0.000 1.103 233 V CB -0.765 31.158 31.823 0.167 0.000 0.688 233 V HN 0.573 nan 8.190 nan 0.000 0.480 234 D N 0.935 121.445 120.400 0.184 0.000 2.363 234 D HA 0.102 4.744 4.640 0.003 0.000 0.226 234 D C 1.891 178.268 176.300 0.129 0.000 1.020 234 D CA 0.880 54.984 54.000 0.173 0.000 0.892 234 D CB -0.290 40.639 40.800 0.214 0.000 0.900 234 D HN 0.451 nan 8.370 nan 0.000 0.531 235 G N 0.197 109.056 108.800 0.098 0.000 2.421 235 G HA2 0.029 3.991 3.960 0.003 0.000 0.217 235 G HA3 0.029 3.991 3.960 0.003 0.000 0.217 235 G C 0.812 175.758 174.900 0.078 0.000 1.143 235 G CA -0.040 45.065 45.100 0.009 0.000 0.784 235 G HN 0.281 nan 8.290 nan 0.000 0.541 236 L N 0.673 122.009 121.223 0.188 0.000 2.418 236 L HA 0.250 4.592 4.340 0.003 0.000 0.265 236 L C 0.196 177.222 176.870 0.260 0.000 1.143 236 L CA -0.839 54.163 54.840 0.270 0.000 0.809 236 L CB 0.934 43.203 42.059 0.351 0.000 1.124 236 L HN 0.077 nan 8.230 nan 0.000 0.456 237 D N 1.926 122.518 120.400 0.321 0.000 2.449 237 D HA -0.007 4.635 4.640 0.003 0.000 0.236 237 D C -1.723 174.631 176.300 0.091 0.000 1.149 237 D CA -0.755 53.346 54.000 0.167 0.000 0.878 237 D CB 1.041 41.905 40.800 0.107 0.000 1.198 237 D HN 0.225 nan 8.370 nan 0.000 0.446 238 P HA -0.118 nan 4.420 nan 0.000 0.226 238 P C 0.804 178.056 177.300 -0.080 0.000 1.146 238 P CA 0.862 63.966 63.100 0.006 0.000 0.773 238 P CB 0.028 31.732 31.700 0.005 0.000 0.772 239 S N -2.238 113.299 115.700 -0.272 0.000 2.474 239 S HA -0.072 4.400 4.470 0.003 0.000 0.235 239 S C 1.281 175.608 174.600 -0.455 0.000 0.997 239 S CA 0.923 58.848 58.200 -0.457 0.000 0.949 239 S CB -1.168 61.586 63.200 -0.743 0.000 0.766 239 S HN 0.066 nan 8.310 nan 0.000 0.517 240 F N 2.181 122.193 119.950 0.103 0.000 2.602 240 F HA 0.278 4.807 4.527 0.003 0.000 0.284 240 F C 1.220 177.097 175.800 0.129 0.000 1.111 240 F CA 0.225 58.312 58.000 0.145 0.000 1.405 240 F CB -0.199 38.940 39.000 0.232 0.000 1.121 240 F HN 0.255 nan 8.300 nan 0.000 0.603 241 T N -1.512 113.197 114.554 0.259 0.000 3.504 241 T HA 0.279 4.631 4.350 0.003 0.000 0.286 241 T C -2.104 172.669 174.700 0.123 0.000 1.530 241 T CA -1.596 60.614 62.100 0.184 0.000 1.652 241 T CB 1.055 70.041 68.868 0.197 0.000 0.895 241 T HN -0.139 nan 8.240 nan 0.000 0.674 242 P HA 0.064 nan 4.420 nan 0.000 0.217 242 P C 0.845 178.183 177.300 0.065 0.000 1.151 242 P CA 0.489 63.625 63.100 0.060 0.000 0.828 242 P CB -0.072 31.650 31.700 0.036 0.000 0.788 243 A N 0.235 123.095 122.820 0.067 0.000 3.030 243 A HA 0.344 4.666 4.320 0.003 0.000 0.273 243 A C 0.278 177.905 177.584 0.072 0.000 1.841 243 A CA 0.453 52.527 52.037 0.061 0.000 1.479 243 A CB -1.351 17.681 19.000 0.054 0.000 1.048 243 A HN 0.195 nan 8.150 nan 0.000 0.612 244 T N -0.438 114.164 114.554 0.080 0.000 2.894 244 T HA 0.506 4.858 4.350 0.003 0.000 0.309 244 T C 1.334 176.095 174.700 0.101 0.000 1.208 244 T CA 0.245 62.403 62.100 0.097 0.000 1.016 244 T CB 1.303 70.243 68.868 0.119 0.000 1.192 244 T HN 0.552 nan 8.240 nan 0.000 0.491 245 G N 1.272 110.142 108.800 0.115 0.000 2.418 245 G HA2 0.010 3.972 3.960 0.003 0.000 0.217 245 G HA3 0.010 3.972 3.960 0.003 0.000 0.217 245 G C 0.760 175.740 174.900 0.132 0.000 1.158 245 G CA 1.365 46.536 45.100 0.117 0.000 0.771 245 G HN 0.990 nan 8.290 nan 0.000 0.545 246 T N -0.127 114.525 114.554 0.164 0.000 3.427 246 T HA 0.544 4.896 4.350 0.003 0.000 0.306 246 T C -2.787 172.054 174.700 0.235 0.000 1.733 246 T CA -1.766 60.439 62.100 0.174 0.000 1.599 246 T CB 2.117 71.036 68.868 0.084 0.000 0.964 246 T HN 0.087 nan 8.240 nan 0.000 0.701 247 P HA 0.470 nan 4.420 nan 0.000 0.275 247 P C -0.775 176.587 177.300 0.104 0.000 1.228 247 P CA -0.442 62.736 63.100 0.129 0.000 0.786 247 P CB 1.610 33.364 31.700 0.090 0.000 0.927 248 V N 2.768 122.720 119.914 0.064 0.000 2.668 248 V HA 0.156 4.279 4.120 0.003 0.000 0.304 248 V C 0.617 176.719 176.094 0.012 0.000 1.071 248 V CA -0.978 61.337 62.300 0.024 0.000 0.894 248 V CB 1.879 33.681 31.823 -0.035 0.000 1.008 248 V HN 0.529 nan 8.190 nan 0.000 0.425 249 V N 1.692 121.611 119.914 0.008 0.000 3.096 249 V HA 0.759 4.881 4.120 0.003 0.000 0.306 249 V C 1.158 177.254 176.094 0.004 0.000 1.088 249 V CA 0.703 63.004 62.300 0.001 0.000 1.129 249 V CB 0.627 32.447 31.823 -0.005 0.000 1.014 249 V HN 2.097 nan 8.190 nan 0.000 0.486 250 G N 1.599 110.405 108.800 0.011 0.000 2.204 250 G HA2 0.035 3.997 3.960 0.003 0.000 0.244 250 G HA3 0.035 3.997 3.960 0.003 0.000 0.244 250 G C 0.353 175.278 174.900 0.041 0.000 1.062 250 G CA 0.082 45.196 45.100 0.023 0.000 0.798 250 G HN 1.807 nan 8.290 nan 0.000 0.496 251 G N -1.224 107.615 108.800 0.065 0.000 2.537 251 G HA2 0.694 4.656 3.960 0.003 0.000 0.297 251 G HA3 0.694 4.656 3.960 0.003 0.000 0.297 251 G C 0.501 175.488 174.900 0.145 0.000 1.310 251 G CA -1.150 44.006 45.100 0.093 0.000 1.027 251 G HN 0.684 nan 8.290 nan 0.000 0.505 252 L N 0.781 122.092 121.223 0.146 0.000 2.485 252 L HA 0.194 4.536 4.340 0.003 0.000 0.275 252 L C 1.564 178.579 176.870 0.242 0.000 1.207 252 L CA -0.388 54.544 54.840 0.153 0.000 0.855 252 L CB 0.478 42.607 42.059 0.116 0.000 1.114 252 L HN 0.713 nan 8.230 nan 0.000 0.485 253 T N -1.128 113.546 114.554 0.200 0.000 2.788 253 T HA 0.015 4.367 4.350 0.003 0.000 0.287 253 T C 0.905 175.517 174.700 -0.146 0.000 1.007 253 T CA -0.231 61.984 62.100 0.191 0.000 1.005 253 T CB 0.534 69.491 68.868 0.149 0.000 1.012 253 T HN 0.513 nan 8.240 nan 0.000 0.530 254 Y N 1.222 120.960 120.300 -0.936 0.000 2.165 254 Y HA -0.125 4.427 4.550 0.003 0.000 0.286 254 Y C 2.861 178.575 175.900 -0.310 0.000 1.155 254 Y CA 1.597 59.221 58.100 -0.793 0.000 1.164 254 Y CB -0.137 37.673 38.460 -1.084 0.000 0.978 254 Y HN 0.604 nan 8.280 nan 0.000 0.513 255 R N 0.079 120.567 120.500 -0.020 0.000 2.073 255 R HA -0.166 4.176 4.340 0.003 0.000 0.234 255 R C 2.190 178.516 176.300 0.044 0.000 1.134 255 R CA 1.939 58.063 56.100 0.041 0.000 0.952 255 R CB -0.300 30.028 30.300 0.047 0.000 0.850 255 R HN 0.481 nan 8.270 nan 0.000 0.433 256 E N -0.488 119.734 120.200 0.036 0.000 2.110 256 E HA -0.123 4.229 4.350 0.003 0.000 0.193 256 E C 2.089 178.752 176.600 0.106 0.000 0.988 256 E CA 1.030 57.479 56.400 0.082 0.000 0.804 256 E CB -0.169 29.569 29.700 0.063 0.000 0.745 256 E HN 0.494 nan 8.360 nan 0.000 0.458 257 G N 1.399 110.226 108.800 0.044 0.000 2.440 257 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 257 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 257 G C 1.568 176.466 174.900 -0.002 0.000 1.154 257 G CA 0.494 45.643 45.100 0.082 0.000 0.767 257 G HN 0.098 nan 8.290 nan 0.000 0.552 258 L N -1.233 119.928 121.223 -0.104 0.000 2.156 258 L HA 0.028 4.370 4.340 0.003 0.000 0.208 258 L C 2.539 179.398 176.870 -0.019 0.000 1.095 258 L CA 0.693 55.467 54.840 -0.110 0.000 0.770 258 L CB -0.344 41.644 42.059 -0.118 0.000 0.914 258 L HN 0.276 nan 8.230 nan 0.000 0.439 259 Y N 0.881 121.156 120.300 -0.042 0.000 2.163 259 Y HA -0.232 4.320 4.550 0.003 0.000 0.288 259 Y C 2.401 178.295 175.900 -0.010 0.000 1.136 259 Y CA 1.405 59.493 58.100 -0.020 0.000 1.147 259 Y CB -0.096 38.354 38.460 -0.016 0.000 0.987 259 Y HN -0.024 nan 8.280 nan 0.000 0.509 260 I N -0.217 120.402 120.570 0.081 0.000 2.091 260 I HA -0.429 3.743 4.170 0.003 0.000 0.239 260 I C 2.518 178.603 176.117 -0.053 0.000 1.061 260 I CA 2.344 63.663 61.300 0.033 0.000 1.317 260 I CB -0.868 37.203 38.000 0.118 0.000 1.031 260 I HN 0.397 nan 8.210 nan 0.000 0.401 261 T N -1.912 112.621 114.554 -0.035 0.000 2.821 261 T HA -0.156 4.196 4.350 0.003 0.000 0.267 261 T C 1.620 176.260 174.700 -0.101 0.000 1.046 261 T CA 1.257 63.311 62.100 -0.077 0.000 1.139 261 T CB -0.492 68.302 68.868 -0.123 0.000 0.871 261 T HN 0.418 nan 8.240 nan 0.000 0.454 262 E N 0.892 121.008 120.200 -0.140 0.000 2.077 262 E HA -0.129 4.223 4.350 0.003 0.000 0.193 262 E C 2.551 179.080 176.600 -0.119 0.000 0.989 262 E CA 1.138 57.471 56.400 -0.112 0.000 0.800 262 E CB -0.062 29.541 29.700 -0.163 0.000 0.746 262 E HN 0.493 nan 8.360 nan 0.000 0.452 263 E N 0.682 120.710 120.200 -0.287 0.000 2.072 263 E HA -0.135 4.217 4.350 0.003 0.000 0.191 263 E C 2.164 178.680 176.600 -0.140 0.000 0.985 263 E CA 0.696 56.938 56.400 -0.264 0.000 0.801 263 E CB -0.148 29.328 29.700 -0.373 0.000 0.750 263 E HN 0.350 nan 8.360 nan 0.000 0.452 264 I N 0.425 120.932 120.570 -0.105 0.000 2.286 264 I HA -0.286 3.886 4.170 0.003 0.000 0.248 264 I C 2.460 178.530 176.117 -0.079 0.000 1.115 264 I CA 1.001 62.256 61.300 -0.075 0.000 1.392 264 I CB -0.274 37.693 38.000 -0.056 0.000 1.065 264 I HN 0.085 nan 8.210 nan 0.000 0.418 265 Y N 2.183 122.389 120.300 -0.157 0.000 2.181 265 Y HA -0.229 4.323 4.550 0.004 0.000 0.288 265 Y C 2.293 178.132 175.900 -0.100 0.000 1.146 265 Y CA 1.541 59.553 58.100 -0.146 0.000 1.164 265 Y CB -0.292 38.076 38.460 -0.154 0.000 0.982 265 Y HN -0.033 nan 8.280 nan 0.000 0.515 266 K N -0.332 119.878 120.400 -0.318 0.000 2.360 266 K HA -0.133 4.189 4.320 0.003 0.000 0.201 266 K C 1.986 178.410 176.600 -0.294 0.000 1.046 266 K CA 1.582 57.660 56.287 -0.348 0.000 0.945 266 K CB -0.332 32.082 32.500 -0.142 0.000 0.750 266 K HN 0.588 nan 8.250 nan 0.000 0.464 267 T N -2.667 111.748 114.554 -0.232 0.000 2.951 267 T HA 0.002 4.354 4.350 0.003 0.000 0.268 267 T C 1.636 176.227 174.700 -0.181 0.000 1.073 267 T CA 0.872 62.876 62.100 -0.160 0.000 1.134 267 T CB -0.232 68.572 68.868 -0.106 0.000 0.884 267 T HN 0.342 nan 8.240 nan 0.000 0.479 268 G N 1.091 109.731 108.800 -0.267 0.000 2.155 268 G HA2 -0.227 3.735 3.960 0.003 0.000 0.257 268 G HA3 -0.227 3.735 3.960 0.003 0.000 0.257 268 G C 0.557 175.384 174.900 -0.122 0.000 0.983 268 G CA 0.490 45.454 45.100 -0.227 0.000 0.676 268 G HN 0.593 nan 8.290 nan 0.000 0.528 269 L N -0.563 120.598 121.223 -0.104 0.000 2.693 269 L HA 0.413 4.755 4.340 0.003 0.000 0.235 269 L C 1.238 178.083 176.870 -0.041 0.000 1.127 269 L CA -0.620 54.183 54.840 -0.061 0.000 0.914 269 L CB 0.300 42.329 42.059 -0.049 0.000 1.193 269 L HN 0.260 nan 8.230 nan 0.000 0.502 270 L N -0.156 121.036 121.223 -0.051 0.000 2.584 270 L HA -0.080 4.262 4.340 0.003 0.000 0.272 270 L C 1.105 177.973 176.870 -0.004 0.000 1.195 270 L CA 0.951 55.766 54.840 -0.041 0.000 0.920 270 L CB 0.989 42.989 42.059 -0.097 0.000 1.173 270 L HN -0.017 nan 8.230 nan 0.000 0.489 271 S N 2.464 118.184 115.700 0.034 0.000 2.613 271 S HA 0.464 4.936 4.470 0.003 0.000 0.235 271 S C 0.402 174.951 174.600 -0.085 0.000 1.073 271 S CA 0.305 58.523 58.200 0.029 0.000 0.899 271 S CB 0.147 63.431 63.200 0.139 0.000 0.818 271 S HN 0.865 nan 8.310 nan 0.000 0.484 272 G N 1.409 110.205 108.800 -0.006 0.000 2.701 272 G HA2 0.636 4.598 3.960 0.003 0.000 0.300 272 G HA3 0.636 4.598 3.960 0.003 0.000 0.300 272 G C -2.142 172.546 174.900 -0.354 0.000 1.410 272 G CA -0.422 44.561 45.100 -0.194 0.000 1.014 272 G HN 0.313 nan 8.290 nan 0.000 0.509 273 L N 1.224 122.296 121.223 -0.252 0.000 2.431 273 L HA 0.718 5.060 4.340 0.003 0.000 0.266 273 L C -1.600 175.202 176.870 -0.114 0.000 0.978 273 L CA -0.783 53.931 54.840 -0.210 0.000 0.822 273 L CB 2.401 44.403 42.059 -0.095 0.000 1.310 273 L HN 0.406 nan 8.230 nan 0.000 0.409 274 D N 5.992 126.336 120.400 -0.094 0.000 2.502 274 D HA 0.455 5.097 4.640 0.003 0.000 0.249 274 D C -0.730 175.558 176.300 -0.019 0.000 1.092 274 D CA -0.060 53.935 54.000 -0.008 0.000 0.839 274 D CB 2.607 43.436 40.800 0.048 0.000 1.264 274 D HN 0.280 nan 8.370 nan 0.000 0.511 275 I N 3.385 123.946 120.570 -0.015 0.000 2.428 275 I HA 0.256 4.428 4.170 0.003 0.000 0.279 275 I C -0.142 175.957 176.117 -0.029 0.000 1.040 275 I CA -0.408 60.873 61.300 -0.032 0.000 1.171 275 I CB 0.465 38.437 38.000 -0.047 0.000 1.312 275 I HN 0.168 nan 8.210 nan 0.000 0.470 276 M N 4.438 123.988 119.600 -0.084 0.000 2.705 276 M HA 0.469 4.952 4.480 0.003 0.000 0.311 276 M C 0.763 177.034 176.300 -0.047 0.000 1.214 276 M CA -0.400 54.834 55.300 -0.110 0.000 0.920 276 M CB 1.123 33.509 32.600 -0.357 0.000 1.687 276 M HN 0.320 nan 8.290 nan 0.000 0.481 277 E N -1.169 119.043 120.200 0.020 0.000 3.286 277 E HA -0.117 4.235 4.350 0.003 0.000 0.292 277 E C -0.852 175.796 176.600 0.080 0.000 0.928 277 E CA 0.300 56.747 56.400 0.079 0.000 0.982 277 E CB -2.250 27.511 29.700 0.100 0.000 1.500 277 E HN 0.514 nan 8.360 nan 0.000 0.441 278 V N 2.193 122.145 119.914 0.062 0.000 2.427 278 V HA 0.191 4.313 4.120 0.003 0.000 0.268 278 V C 0.720 176.849 176.094 0.057 0.000 1.046 278 V CA -0.187 62.149 62.300 0.060 0.000 0.970 278 V CB 1.158 33.008 31.823 0.045 0.000 1.001 278 V HN 0.148 nan 8.190 nan 0.000 0.476 279 N N 7.368 126.103 118.700 0.057 0.000 2.623 279 N HA 0.360 5.103 4.740 0.003 0.000 0.256 279 N C -2.100 173.434 175.510 0.041 0.000 1.045 279 N CA -1.959 51.119 53.050 0.046 0.000 0.863 279 N CB 2.516 41.031 38.487 0.046 0.000 1.182 279 N HN 0.166 nan 8.380 nan 0.000 0.523 280 P HA -0.063 nan 4.420 nan 0.000 0.217 280 P C 0.997 178.314 177.300 0.027 0.000 1.148 280 P CA 1.100 64.220 63.100 0.032 0.000 0.828 280 P CB 0.430 32.147 31.700 0.029 0.000 0.783 281 S N -0.796 114.918 115.700 0.024 0.000 2.447 281 S HA -0.033 4.439 4.470 0.003 0.000 0.233 281 S C 1.515 176.128 174.600 0.021 0.000 1.006 281 S CA 0.855 59.067 58.200 0.019 0.000 0.957 281 S CB -0.800 62.408 63.200 0.014 0.000 0.773 281 S HN 0.192 nan 8.310 nan 0.000 0.507 282 L N 1.236 122.475 121.223 0.027 0.000 2.591 282 L HA 0.196 4.538 4.340 0.003 0.000 0.228 282 L C 1.223 178.111 176.870 0.031 0.000 1.133 282 L CA -0.397 54.461 54.840 0.030 0.000 0.880 282 L CB -0.582 41.500 42.059 0.038 0.000 1.033 282 L HN 0.202 nan 8.230 nan 0.000 0.450 283 G N 0.216 109.034 108.800 0.030 0.000 2.358 283 G HA2 0.101 4.063 3.960 0.003 0.000 0.273 283 G HA3 0.101 4.063 3.960 0.003 0.000 0.273 283 G C 0.664 175.577 174.900 0.022 0.000 1.215 283 G CA -0.371 44.747 45.100 0.029 0.000 0.910 283 G HN 0.216 nan 8.290 nan 0.000 0.467 284 K N 0.555 120.967 120.400 0.020 0.000 2.442 284 K HA -0.003 4.319 4.320 0.003 0.000 0.198 284 K C 1.085 177.693 176.600 0.013 0.000 1.042 284 K CA 1.127 57.423 56.287 0.015 0.000 0.958 284 K CB -0.025 32.483 32.500 0.013 0.000 0.766 284 K HN 0.688 nan 8.250 nan 0.000 0.474 285 T N -4.726 109.837 114.554 0.015 0.000 2.853 285 T HA 0.216 4.568 4.350 0.003 0.000 0.311 285 T C -2.715 171.995 174.700 0.016 0.000 1.307 285 T CA -1.706 60.402 62.100 0.013 0.000 1.019 285 T CB 2.012 70.886 68.868 0.011 0.000 1.264 285 T HN -0.355 nan 8.240 nan 0.000 0.497 286 P HA -0.053 nan 4.420 nan 0.000 0.219 286 P C 1.375 178.687 177.300 0.020 0.000 1.146 286 P CA 0.616 63.726 63.100 0.017 0.000 0.808 286 P CB 0.218 31.926 31.700 0.013 0.000 0.779 287 E N 0.407 120.618 120.200 0.018 0.000 2.208 287 E HA -0.175 4.177 4.350 0.003 0.000 0.193 287 E C 1.583 178.201 176.600 0.029 0.000 0.988 287 E CA 1.032 57.444 56.400 0.021 0.000 0.828 287 E CB -0.147 29.562 29.700 0.016 0.000 0.763 287 E HN 0.337 nan 8.360 nan 0.000 0.478 288 E N -0.003 120.214 120.200 0.028 0.000 2.150 288 E HA -0.098 4.254 4.350 0.003 0.000 0.193 288 E C 2.181 178.808 176.600 0.044 0.000 0.985 288 E CA 0.859 57.279 56.400 0.035 0.000 0.814 288 E CB 0.250 29.968 29.700 0.029 0.000 0.752 288 E HN 0.110 nan 8.360 nan 0.000 0.466 289 V N 1.491 121.428 119.914 0.037 0.000 2.270 289 V HA -0.256 3.866 4.120 0.003 0.000 0.245 289 V C 2.802 178.922 176.094 0.043 0.000 1.043 289 V CA 2.274 64.597 62.300 0.039 0.000 1.014 289 V CB -0.948 30.893 31.823 0.031 0.000 0.645 289 V HN 0.480 nan 8.190 nan 0.000 0.447 290 T N -0.960 113.617 114.554 0.039 0.000 2.746 290 T HA -0.295 4.057 4.350 0.003 0.000 0.267 290 T C 1.991 176.726 174.700 0.057 0.000 1.039 290 T CA 1.696 63.821 62.100 0.041 0.000 1.142 290 T CB -0.456 68.431 68.868 0.032 0.000 0.866 290 T HN 0.365 nan 8.240 nan 0.000 0.444 291 R N 0.902 121.441 120.500 0.065 0.000 2.083 291 R HA -0.124 4.218 4.340 0.003 0.000 0.237 291 R C 2.513 178.889 176.300 0.126 0.000 1.137 291 R CA 2.066 58.223 56.100 0.095 0.000 0.951 291 R CB -0.878 29.476 30.300 0.090 0.000 0.851 291 R HN 0.492 nan 8.270 nan 0.000 0.434 292 T N 0.372 114.988 114.554 0.104 0.000 2.701 292 T HA -0.096 4.256 4.350 0.003 0.000 0.263 292 T C 1.879 176.628 174.700 0.082 0.000 1.040 292 T CA 1.478 63.642 62.100 0.107 0.000 1.147 292 T CB -0.226 68.694 68.868 0.086 0.000 0.865 292 T HN 0.035 nan 8.240 nan 0.000 0.426 293 V N 2.572 122.523 119.914 0.061 0.000 2.343 293 V HA -0.188 3.934 4.120 0.003 0.000 0.247 293 V C 2.467 178.585 176.094 0.040 0.000 1.051 293 V CA 1.526 63.851 62.300 0.041 0.000 1.036 293 V CB -0.684 31.160 31.823 0.034 0.000 0.654 293 V HN 0.429 nan 8.190 nan 0.000 0.451 294 N N 0.151 118.889 118.700 0.063 0.000 2.069 294 N HA -0.146 4.596 4.740 0.003 0.000 0.191 294 N C 1.931 177.501 175.510 0.100 0.000 1.031 294 N CA 2.053 55.149 53.050 0.076 0.000 0.852 294 N CB -0.721 37.820 38.487 0.089 0.000 1.018 294 N HN 0.452 nan 8.380 nan 0.000 0.423 295 T N 0.924 115.568 114.554 0.149 0.000 2.746 295 T HA -0.040 4.312 4.350 0.003 0.000 0.267 295 T C 1.941 176.586 174.700 -0.092 0.000 1.039 295 T CA 1.300 63.475 62.100 0.124 0.000 1.142 295 T CB -0.341 68.659 68.868 0.220 0.000 0.866 295 T HN 0.344 nan 8.240 nan 0.000 0.444 296 A N 0.911 123.695 122.820 -0.059 0.000 1.933 296 A HA -0.044 4.279 4.320 0.003 0.000 0.218 296 A C 2.561 180.060 177.584 -0.141 0.000 1.175 296 A CA 1.272 53.229 52.037 -0.133 0.000 0.628 296 A CB -0.915 18.048 19.000 -0.062 0.000 0.814 296 A HN 0.369 nan 8.150 nan 0.000 0.444 297 V N -0.256 119.615 119.914 -0.072 0.000 2.358 297 V HA -0.206 3.916 4.120 0.003 0.000 0.246 297 V C 3.052 179.098 176.094 -0.081 0.000 1.047 297 V CA 1.773 64.041 62.300 -0.055 0.000 1.035 297 V CB -1.234 30.580 31.823 -0.015 0.000 0.658 297 V HN 0.611 nan 8.190 nan 0.000 0.452 298 A N 0.356 123.121 122.820 -0.091 0.000 1.883 298 A HA -0.194 4.128 4.320 0.003 0.000 0.217 298 A C 2.153 179.605 177.584 -0.221 0.000 1.186 298 A CA 1.937 53.901 52.037 -0.121 0.000 0.624 298 A CB -0.537 18.400 19.000 -0.106 0.000 0.822 298 A HN 0.392 nan 8.150 nan 0.000 0.444 299 I N 0.232 120.603 120.570 -0.332 0.000 2.226 299 I HA -0.186 3.986 4.170 0.003 0.000 0.245 299 I C 2.542 178.464 176.117 -0.324 0.000 1.100 299 I CA 2.091 63.137 61.300 -0.423 0.000 1.374 299 I CB -1.998 35.567 38.000 -0.725 0.000 1.057 299 I HN 0.281 nan 8.210 nan 0.000 0.413 300 T N 1.727 116.137 114.554 -0.239 0.000 2.674 300 T HA -0.120 4.232 4.350 0.003 0.000 0.265 300 T C 2.150 176.845 174.700 -0.008 0.000 1.039 300 T CA 1.116 63.153 62.100 -0.105 0.000 1.150 300 T CB -0.433 68.433 68.868 -0.003 0.000 0.864 300 T HN 0.238 nan 8.240 nan 0.000 0.427 301 L N 0.776 121.987 121.223 -0.019 0.000 2.127 301 L HA -0.112 4.230 4.340 0.003 0.000 0.211 301 L C 3.015 179.830 176.870 -0.091 0.000 1.089 301 L CA 1.162 56.003 54.840 0.002 0.000 0.757 301 L CB -0.704 41.337 42.059 -0.031 0.000 0.899 301 L HN 0.269 nan 8.230 nan 0.000 0.434 302 A N -0.991 121.732 122.820 -0.161 0.000 1.930 302 A HA -0.188 4.134 4.320 0.003 0.000 0.217 302 A C 2.366 179.786 177.584 -0.274 0.000 1.175 302 A CA 1.466 53.377 52.037 -0.210 0.000 0.627 302 A CB -1.006 17.882 19.000 -0.186 0.000 0.815 302 A HN 0.520 nan 8.150 nan 0.000 0.443 303 C N -1.743 117.363 119.300 -0.323 0.000 2.419 303 C HA -0.051 4.411 4.460 0.003 0.000 0.281 303 C C 1.497 176.129 174.990 -0.597 0.000 1.336 303 C CA 0.528 59.260 59.018 -0.478 0.000 1.770 303 C CB -1.570 25.731 27.740 -0.732 0.000 1.929 303 C HN 0.584 nan 8.230 nan 0.000 0.509 304 F N 0.058 119.894 119.950 -0.190 0.000 2.684 304 F HA 0.413 4.943 4.527 0.004 0.000 0.298 304 F C 1.609 177.037 175.800 -0.619 0.000 1.120 304 F CA 0.614 58.481 58.000 -0.222 0.000 1.332 304 F CB -0.312 38.617 39.000 -0.119 0.000 0.986 304 F HN 0.280 nan 8.300 nan 0.000 0.524 305 G N -0.278 107.799 108.800 -1.205 0.000 2.352 305 G HA2 -0.207 3.755 3.960 0.003 0.000 0.204 305 G HA3 -0.207 3.755 3.960 0.003 0.000 0.204 305 G C 0.138 174.686 174.900 -0.587 0.000 1.004 305 G CA -0.665 43.600 45.100 -1.392 0.000 0.648 305 G HN 0.124 nan 8.290 nan 0.000 0.491 306 L N 2.196 123.215 121.223 -0.339 0.000 2.597 306 L HA 0.483 4.825 4.340 0.003 0.000 0.271 306 L C 0.887 177.666 176.870 -0.152 0.000 1.157 306 L CA 0.455 55.187 54.840 -0.180 0.000 0.928 306 L CB 0.584 42.574 42.059 -0.114 0.000 1.216 306 L HN 0.497 nan 8.230 nan 0.000 0.481 307 A N 4.940 127.701 122.820 -0.097 0.000 2.317 307 A HA 0.440 4.762 4.320 0.003 0.000 0.327 307 A C 0.953 178.525 177.584 -0.019 0.000 1.178 307 A CA -0.646 51.363 52.037 -0.047 0.000 0.817 307 A CB 0.966 19.958 19.000 -0.012 0.000 1.189 307 A HN 0.851 nan 8.150 nan 0.000 0.489 308 R N 0.627 121.125 120.500 -0.002 0.000 2.152 308 R HA -0.144 4.198 4.340 0.003 0.000 0.232 308 R C 1.544 177.854 176.300 0.015 0.000 1.117 308 R CA 1.841 57.949 56.100 0.014 0.000 0.981 308 R CB 0.018 30.338 30.300 0.033 0.000 0.870 308 R HN 0.966 nan 8.270 nan 0.000 0.451 309 E N -0.264 119.948 120.200 0.019 0.000 2.418 309 E HA 0.066 4.418 4.350 0.003 0.000 0.197 309 E C 0.567 177.174 176.600 0.013 0.000 1.026 309 E CA 0.496 56.908 56.400 0.020 0.000 0.862 309 E CB 0.286 30.004 29.700 0.030 0.000 0.799 309 E HN 0.222 nan 8.360 nan 0.000 0.518 310 G N -0.088 108.718 108.800 0.010 0.000 2.459 310 G HA2 -0.018 3.944 3.960 0.003 0.000 0.685 310 G HA3 -0.018 3.944 3.960 0.003 0.000 0.685 310 G C -1.618 173.297 174.900 0.024 0.000 1.303 310 G CA -0.581 44.523 45.100 0.007 0.000 0.907 310 G HN 0.175 nan 8.290 nan 0.000 0.632 311 N N 0.303 119.017 118.700 0.023 0.000 2.242 311 N HA 0.778 5.520 4.740 0.003 0.000 0.292 311 N C -0.690 174.863 175.510 0.071 0.000 1.125 311 N CA -0.769 52.297 53.050 0.028 0.000 0.783 311 N CB 1.778 40.260 38.487 -0.010 0.000 1.558 311 N HN 0.916 nan 8.380 nan 0.000 0.472 312 H N -1.153 117.905 119.070 -0.020 0.000 3.038 312 H HA 0.426 4.984 4.556 0.003 0.000 0.362 312 H C -1.231 174.192 175.328 0.158 0.000 1.167 312 H CA -0.729 55.318 56.048 -0.001 0.000 1.197 312 H CB 1.087 30.729 29.762 -0.200 0.000 1.840 312 H HN 0.328 nan 8.280 nan 0.000 0.540 313 K N 2.242 122.843 120.400 0.335 0.000 2.180 313 K HA 0.146 4.468 4.320 0.003 0.000 0.251 313 K C -1.994 174.715 176.600 0.182 0.000 1.014 313 K CA -1.580 54.813 56.287 0.177 0.000 0.913 313 K CB 0.478 33.072 32.500 0.156 0.000 1.008 313 K HN 0.459 nan 8.250 nan 0.000 0.490 314 P HA 0.058 nan 4.420 nan 0.000 0.237 314 P C -0.756 176.587 177.300 0.073 0.000 1.701 314 P CA 0.700 63.841 63.100 0.068 0.000 0.955 314 P CB -0.262 31.453 31.700 0.023 0.000 1.937 315 I N -0.142 120.497 120.570 0.114 0.000 3.145 315 I HA 0.316 4.488 4.170 0.003 0.000 0.313 315 I C 0.005 176.144 176.117 0.037 0.000 1.122 315 I CA -1.015 60.269 61.300 -0.027 0.000 0.987 315 I CB 2.341 40.181 38.000 -0.266 0.000 1.236 315 I HN -0.148 nan 8.210 nan 0.000 0.453 316 D N 1.690 122.071 120.400 -0.033 0.000 2.485 316 D HA 0.184 4.826 4.640 0.003 0.000 0.221 316 D C 0.373 176.665 176.300 -0.013 0.000 1.112 316 D CA -0.123 53.897 54.000 0.033 0.000 0.911 316 D CB 0.326 41.137 40.800 0.018 0.000 1.019 316 D HN 0.325 nan 8.370 nan 0.000 0.516 317 Y N 1.993 122.295 120.300 0.004 0.000 2.483 317 Y HA -0.098 4.454 4.550 0.004 0.000 0.291 317 Y C 1.954 177.848 175.900 -0.010 0.000 1.143 317 Y CA 0.744 58.842 58.100 -0.004 0.000 1.289 317 Y CB 0.157 38.604 38.460 -0.021 0.000 0.983 317 Y HN 0.418 nan 8.280 nan 0.000 0.556 318 L N -1.015 120.275 121.223 0.113 0.000 2.298 318 L HA 0.051 4.393 4.340 0.003 0.000 0.209 318 L C 0.389 177.277 176.870 0.030 0.000 1.084 318 L CA 0.244 55.120 54.840 0.061 0.000 0.816 318 L CB -0.453 41.631 42.059 0.043 0.000 0.967 318 L HN 0.254 nan 8.230 nan 0.000 0.460 319 N N 0.000 118.711 118.700 0.018 0.000 1.763 319 N HA 0.000 4.742 4.740 0.003 0.000 0.220 319 N CA 0.000 53.051 53.050 0.001 0.000 0.885 319 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667