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 1uzh_1_A 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 VTLGFVDLMR DDYVEKDRSR DATA SEQUENCE GIYFTQDWXS MPGVMPVASG GIHVWHMPAL VEIFGDDACL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACTQA RNEGRDLARE GGDVIRSAcK WSPELAAAcE DATA SEQUENCE VWKEIKFEFD TIDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.612 177.584 0.047 0.000 1.274 11 A CA 0.000 52.052 52.037 0.026 0.000 0.836 11 A CB 0.000 19.012 19.000 0.020 0.000 0.831 12 G N 0.022 108.856 108.800 0.055 0.000 3.016 12 G HA2 0.650 4.612 3.960 0.004 0.000 0.270 12 G HA3 0.650 4.612 3.960 0.004 0.000 0.270 12 G C -0.638 174.358 174.900 0.161 0.000 1.352 12 G CA -0.855 44.302 45.100 0.096 0.000 1.060 12 G HN 1.125 nan 8.290 nan 0.000 0.538 13 F N 1.126 121.099 119.950 0.038 0.000 2.445 13 F HA 0.524 5.054 4.527 0.004 0.000 0.359 13 F C 0.330 176.147 175.800 0.029 0.000 1.101 13 F CA -1.024 57.010 58.000 0.056 0.000 1.177 13 F CB 0.840 39.901 39.000 0.101 0.000 1.110 13 F HN 0.183 nan 8.300 nan 0.000 0.522 14 K N 6.243 126.415 120.400 -0.380 0.000 2.483 14 K HA 0.660 4.982 4.320 0.004 0.000 0.256 14 K C -0.847 175.369 176.600 -0.641 0.000 0.961 14 K CA -0.715 55.258 56.287 -0.524 0.000 0.873 14 K CB 1.114 33.488 32.500 -0.210 0.000 1.107 14 K HN 0.794 nan 8.250 nan 0.000 0.432 15 A N 2.703 125.007 122.820 -0.859 0.000 2.445 15 A HA 0.621 4.943 4.320 0.004 0.000 0.242 15 A C 0.431 177.893 177.584 -0.204 0.000 1.075 15 A CA 0.843 52.605 52.037 -0.457 0.000 0.777 15 A CB 0.139 18.953 19.000 -0.310 0.000 1.013 15 A HN 1.004 nan 8.150 nan 0.000 0.493 16 G N -0.685 108.044 108.800 -0.118 0.000 2.355 16 G HA2 0.339 4.302 3.960 0.004 0.000 0.619 16 G HA3 0.339 4.302 3.960 0.004 0.000 0.619 16 G C -0.958 173.882 174.900 -0.101 0.000 1.337 16 G CA -0.435 44.611 45.100 -0.091 0.000 0.993 16 G HN 1.373 nan 8.290 nan 0.000 0.599 17 V N 1.504 121.384 119.914 -0.057 0.000 2.546 17 V HA 0.641 4.763 4.120 0.004 0.000 0.284 17 V C 0.702 176.765 176.094 -0.052 0.000 1.050 17 V CA 0.648 62.917 62.300 -0.051 0.000 0.981 17 V CB 1.113 32.973 31.823 0.061 0.000 0.990 17 V HN 1.068 nan 8.190 nan 0.000 0.474 18 K N 1.875 122.224 120.400 -0.084 0.000 2.466 18 K HA 0.612 4.934 4.320 0.004 0.000 0.260 18 K C -1.444 175.093 176.600 -0.104 0.000 1.011 18 K CA -1.089 55.159 56.287 -0.065 0.000 0.871 18 K CB 1.651 34.126 32.500 -0.043 0.000 1.404 18 K HN 0.323 nan 8.250 nan 0.000 0.450 19 D N 0.912 121.282 120.400 -0.050 0.000 2.424 19 D HA 0.047 4.689 4.640 0.004 0.000 0.244 19 D C 0.562 176.872 176.300 0.016 0.000 1.134 19 D CA 0.130 54.114 54.000 -0.026 0.000 0.881 19 D CB 0.237 41.055 40.800 0.030 0.000 1.191 19 D HN 0.442 nan 8.370 nan 0.000 0.445 20 Y N 1.393 121.749 120.300 0.092 0.000 2.207 20 Y HA -0.219 4.333 4.550 0.003 0.000 0.287 20 Y C 2.385 178.409 175.900 0.207 0.000 1.156 20 Y CA 1.258 59.453 58.100 0.158 0.000 1.182 20 Y CB -0.287 38.195 38.460 0.037 0.000 0.979 20 Y HN 0.465 nan 8.280 nan 0.000 0.521 21 R N 0.419 121.082 120.500 0.273 0.000 2.193 21 R HA -0.133 4.209 4.340 0.004 0.000 0.229 21 R C 1.635 178.052 176.300 0.195 0.000 1.110 21 R CA 1.548 57.785 56.100 0.227 0.000 0.988 21 R CB -1.036 29.336 30.300 0.120 0.000 0.871 21 R HN 0.360 nan 8.270 nan 0.000 0.458 22 L N 0.683 121.988 121.223 0.136 0.000 2.275 22 L HA -0.052 4.290 4.340 0.004 0.000 0.215 22 L C 1.374 178.254 176.870 0.017 0.000 1.119 22 L CA 1.328 56.210 54.840 0.070 0.000 0.790 22 L CB -0.099 41.984 42.059 0.041 0.000 0.919 22 L HN 0.317 nan 8.230 nan 0.000 0.443 23 T N -3.270 111.285 114.554 0.000 0.000 2.987 23 T HA 0.066 4.418 4.350 0.004 0.000 0.248 23 T C 0.948 175.415 174.700 -0.387 0.000 0.997 23 T CA 0.165 62.111 62.100 -0.256 0.000 1.013 23 T CB 0.225 68.823 68.868 -0.449 0.000 1.077 23 T HN 0.107 nan 8.240 nan 0.000 0.483 24 Y N -0.375 119.965 120.300 0.067 0.000 2.445 24 Y HA 0.422 4.974 4.550 0.003 0.000 0.247 24 Y C 0.032 175.979 175.900 0.078 0.000 1.129 24 Y CA -1.169 56.953 58.100 0.037 0.000 1.251 24 Y CB 0.498 38.977 38.460 0.032 0.000 1.176 24 Y HN 0.169 nan 8.280 nan 0.000 0.522 25 Y N 2.296 122.646 120.300 0.082 0.000 2.434 25 Y HA 0.412 4.963 4.550 0.002 0.000 0.341 25 Y C -0.003 175.917 175.900 0.033 0.000 0.965 25 Y CA -1.388 56.740 58.100 0.047 0.000 1.205 25 Y CB 0.639 39.120 38.460 0.036 0.000 1.121 25 Y HN 0.030 nan 8.280 nan 0.000 0.507 26 T N 5.634 119.993 114.554 -0.326 0.000 3.327 26 T HA 0.276 4.628 4.350 0.004 0.000 0.373 26 T C -2.320 172.226 174.700 -0.257 0.000 1.589 26 T CA -1.828 60.115 62.100 -0.262 0.000 1.497 26 T CB 1.056 69.857 68.868 -0.113 0.000 1.032 26 T HN 0.470 nan 8.240 nan 0.000 0.640 27 P HA 0.046 nan 4.420 nan 0.000 0.234 27 P C 0.189 177.457 177.300 -0.052 0.000 1.167 27 P CA 0.690 63.621 63.100 -0.282 0.000 0.763 27 P CB 0.257 31.745 31.700 -0.353 0.000 0.835 28 D N -2.002 118.376 120.400 -0.037 0.000 2.369 28 D HA 0.002 4.644 4.640 0.004 0.000 0.211 28 D C 0.434 176.756 176.300 0.038 0.000 1.077 28 D CA -0.342 53.659 54.000 0.002 0.000 0.842 28 D CB -0.452 40.339 40.800 -0.015 0.000 0.947 28 D HN 0.173 nan 8.370 nan 0.000 0.509 29 Y N 2.067 122.335 120.300 -0.054 0.000 2.620 29 Y HA 0.062 4.614 4.550 0.003 0.000 0.330 29 Y C -0.099 175.741 175.900 -0.100 0.000 1.186 29 Y CA -0.147 57.911 58.100 -0.071 0.000 1.467 29 Y CB 0.530 38.953 38.460 -0.061 0.000 1.262 29 Y HN -0.329 nan 8.280 nan 0.000 0.550 30 V N 8.628 128.107 119.914 -0.725 0.000 2.364 30 V HA 0.202 4.324 4.120 0.004 0.000 0.272 30 V C -0.150 175.314 176.094 -1.050 0.000 1.036 30 V CA -0.758 61.154 62.300 -0.647 0.000 0.880 30 V CB 0.623 32.218 31.823 -0.381 0.000 0.991 30 V HN 0.734 nan 8.190 nan 0.000 0.460 31 V N 4.226 123.680 119.914 -0.766 0.000 2.843 31 V HA 0.412 4.534 4.120 0.004 0.000 0.305 31 V C 0.415 176.286 176.094 -0.371 0.000 1.065 31 V CA -0.498 61.436 62.300 -0.609 0.000 1.116 31 V CB 0.260 31.794 31.823 -0.482 0.000 0.968 31 V HN 0.847 nan 8.190 nan 0.000 0.487 32 R N 2.705 123.080 120.500 -0.209 0.000 2.500 32 R HA 0.331 4.673 4.340 0.004 0.000 0.275 32 R C 0.370 176.625 176.300 -0.076 0.000 1.051 32 R CA -0.532 55.500 56.100 -0.113 0.000 1.088 32 R CB 0.683 30.963 30.300 -0.034 0.000 1.063 32 R HN 0.775 nan 8.270 nan 0.000 0.511 33 D N 0.402 120.768 120.400 -0.057 0.000 2.350 33 D HA -0.098 4.544 4.640 0.004 0.000 0.216 33 D C 1.320 177.609 176.300 -0.019 0.000 0.968 33 D CA 1.377 55.354 54.000 -0.038 0.000 0.894 33 D CB 0.135 40.920 40.800 -0.024 0.000 0.909 33 D HN 0.631 nan 8.370 nan 0.000 0.520 34 T N -2.681 111.872 114.554 -0.002 0.000 3.086 34 T HA 0.059 4.411 4.350 0.004 0.000 0.250 34 T C 0.439 175.157 174.700 0.030 0.000 1.074 34 T CA -0.551 61.563 62.100 0.024 0.000 0.988 34 T CB 0.372 69.266 68.868 0.043 0.000 0.988 34 T HN -0.241 nan 8.240 nan 0.000 0.530 35 D N 1.680 122.091 120.400 0.019 0.000 2.372 35 D HA 0.353 4.995 4.640 0.004 0.000 0.243 35 D C -0.179 176.123 176.300 0.004 0.000 1.121 35 D CA -0.483 53.550 54.000 0.054 0.000 0.898 35 D CB 0.761 41.597 40.800 0.060 0.000 1.202 35 D HN 0.179 nan 8.370 nan 0.000 0.428 36 I N 2.027 122.632 120.570 0.058 0.000 2.371 36 I HA 0.141 4.313 4.170 0.004 0.000 0.290 36 I C 0.034 176.199 176.117 0.079 0.000 1.028 36 I CA -0.128 61.140 61.300 -0.053 0.000 1.345 36 I CB 0.543 38.379 38.000 -0.273 0.000 1.407 36 I HN 0.056 nan 8.210 nan 0.000 0.501 37 L N 6.140 127.275 121.223 -0.147 0.000 2.329 37 L HA 0.856 5.199 4.340 0.004 0.000 0.279 37 L C -0.051 176.721 176.870 -0.163 0.000 1.014 37 L CA -0.774 53.972 54.840 -0.157 0.000 0.814 37 L CB 1.556 43.261 42.059 -0.589 0.000 1.257 37 L HN 0.657 nan 8.230 nan 0.000 0.424 38 A N 2.205 125.137 122.820 0.187 0.000 2.365 38 A HA 0.879 5.201 4.320 0.004 0.000 0.318 38 A C -0.622 177.065 177.584 0.171 0.000 1.091 38 A CA -0.542 51.555 52.037 0.099 0.000 0.763 38 A CB 1.695 20.694 19.000 -0.002 0.000 1.248 38 A HN 0.754 nan 8.150 nan 0.000 0.442 39 A N 1.786 124.569 122.820 -0.061 0.000 2.285 39 A HA 0.710 5.032 4.320 0.004 0.000 0.310 39 A C -1.204 176.050 177.584 -0.550 0.000 1.266 39 A CA -0.287 51.495 52.037 -0.424 0.000 0.832 39 A CB -0.129 18.465 19.000 -0.678 0.000 1.163 39 A HN 0.615 nan 8.150 nan 0.000 0.499 40 F N 1.623 121.386 119.950 -0.311 0.000 2.404 40 F HA 0.437 4.966 4.527 0.004 0.000 0.354 40 F C 0.992 176.650 175.800 -0.236 0.000 1.122 40 F CA -0.318 57.535 58.000 -0.244 0.000 1.080 40 F CB 1.553 40.421 39.000 -0.221 0.000 1.131 40 F HN 0.607 nan 8.300 nan 0.000 0.471 41 R N 5.813 126.305 120.500 -0.014 0.000 2.248 41 R HA 0.351 4.693 4.340 0.004 0.000 0.337 41 R C -0.697 175.619 176.300 0.026 0.000 1.085 41 R CA -0.180 55.923 56.100 0.005 0.000 0.934 41 R CB 0.365 30.669 30.300 0.007 0.000 1.034 41 R HN 0.842 nan 8.270 nan 0.000 0.465 42 M N 3.881 123.506 119.600 0.041 0.000 2.311 42 M HA 0.309 4.791 4.480 0.004 0.000 0.325 42 M C -1.379 174.973 176.300 0.087 0.000 1.061 42 M CA -0.249 55.057 55.300 0.011 0.000 0.957 42 M CB 2.298 34.870 32.600 -0.047 0.000 1.646 42 M HN 0.380 nan 8.290 nan 0.000 0.434 43 T N 6.193 120.781 114.554 0.058 0.000 2.963 43 T HA 0.481 4.834 4.350 0.004 0.000 0.343 43 T C -2.659 172.079 174.700 0.064 0.000 1.146 43 T CA -1.101 61.051 62.100 0.086 0.000 1.016 43 T CB 0.813 69.722 68.868 0.069 0.000 1.046 43 T HN 0.477 nan 8.240 nan 0.000 0.496 44 P HA 0.169 nan 4.420 nan 0.000 0.274 44 P C 0.100 177.423 177.300 0.040 0.000 1.231 44 P CA -0.649 62.469 63.100 0.030 0.000 0.790 44 P CB 0.584 32.286 31.700 0.004 0.000 0.951 45 Q N 2.037 121.852 119.800 0.026 0.000 2.421 45 Q HA 0.151 4.493 4.340 0.004 0.000 0.255 45 Q C -1.992 174.024 176.000 0.026 0.000 1.013 45 Q CA -1.316 54.503 55.803 0.027 0.000 0.895 45 Q CB -0.742 28.011 28.738 0.025 0.000 1.271 45 Q HN 0.329 nan 8.270 nan 0.000 0.460 46 P HA -0.047 nan 4.420 nan 0.000 0.262 46 P C 0.552 177.862 177.300 0.017 0.000 1.182 46 P CA 1.159 64.273 63.100 0.024 0.000 0.761 46 P CB 0.225 31.937 31.700 0.020 0.000 0.795 47 G N 1.425 110.234 108.800 0.014 0.000 2.199 47 G HA2 -0.214 3.748 3.960 0.004 0.000 0.254 47 G HA3 -0.214 3.748 3.960 0.004 0.000 0.254 47 G C -0.006 174.894 174.900 0.000 0.000 0.982 47 G CA -0.103 45.001 45.100 0.008 0.000 0.632 47 G HN 0.531 nan 8.290 nan 0.000 0.529 48 V N 2.786 122.697 119.914 -0.004 0.000 2.348 48 V HA 0.437 4.559 4.120 0.004 0.000 0.270 48 V C -1.568 174.489 176.094 -0.061 0.000 1.037 48 V CA -1.525 60.763 62.300 -0.020 0.000 0.872 48 V CB 1.271 33.087 31.823 -0.011 0.000 1.002 48 V HN 0.137 nan 8.190 nan 0.000 0.464 49 P HA 0.130 nan 4.420 nan 0.000 0.265 49 P C -1.830 175.325 177.300 -0.241 0.000 1.193 49 P CA -1.182 61.833 63.100 -0.143 0.000 0.765 49 P CB 0.216 31.840 31.700 -0.126 0.000 0.823 50 P HA -0.199 nan 4.420 nan 0.000 0.217 50 P C 0.927 177.947 177.300 -0.468 0.000 1.148 50 P CA 1.587 64.337 63.100 -0.583 0.000 0.828 50 P CB 0.191 31.217 31.700 -1.123 0.000 0.783 51 E N -0.043 119.867 120.200 -0.483 0.000 2.072 51 E HA -0.186 4.166 4.350 0.004 0.000 0.191 51 E C 2.111 178.473 176.600 -0.395 0.000 0.985 51 E CA 1.109 57.108 56.400 -0.669 0.000 0.801 51 E CB -0.689 28.483 29.700 -0.881 0.000 0.750 51 E HN 0.256 nan 8.360 nan 0.000 0.452 52 E N 0.041 120.097 120.200 -0.239 0.000 2.106 52 E HA -0.129 4.223 4.350 0.004 0.000 0.192 52 E C 1.846 178.378 176.600 -0.113 0.000 0.984 52 E CA 0.883 57.229 56.400 -0.090 0.000 0.806 52 E CB -0.507 29.176 29.700 -0.028 0.000 0.750 52 E HN 0.285 nan 8.360 nan 0.000 0.458 53 C N -0.432 118.759 119.300 -0.181 0.000 2.453 53 C HA 0.066 4.528 4.460 0.004 0.000 0.277 53 C C 2.664 177.481 174.990 -0.287 0.000 1.262 53 C CA 1.349 60.236 59.018 -0.217 0.000 1.718 53 C CB -1.350 26.270 27.740 -0.201 0.000 2.031 53 C HN 0.648 nan 8.230 nan 0.000 0.480 54 G N -0.199 108.445 108.800 -0.261 0.000 2.418 54 G HA2 -0.031 3.931 3.960 0.004 0.000 0.217 54 G HA3 -0.031 3.931 3.960 0.004 0.000 0.217 54 G C 1.933 176.710 174.900 -0.205 0.000 1.158 54 G CA 1.035 45.999 45.100 -0.227 0.000 0.771 54 G HN 0.697 nan 8.290 nan 0.000 0.545 55 A N 1.133 123.870 122.820 -0.137 0.000 1.933 55 A HA 0.302 4.624 4.320 0.004 0.000 0.218 55 A C 2.797 180.177 177.584 -0.339 0.000 1.175 55 A CA 2.133 54.142 52.037 -0.047 0.000 0.628 55 A CB -0.707 18.374 19.000 0.135 0.000 0.814 55 A HN 0.734 nan 8.150 nan 0.000 0.444 56 A N -0.537 121.953 122.820 -0.549 0.000 1.902 56 A HA 0.012 4.334 4.320 0.004 0.000 0.217 56 A C 2.235 179.188 177.584 -1.051 0.000 1.181 56 A CA 1.757 53.073 52.037 -1.201 0.000 0.623 56 A CB -0.904 17.541 19.000 -0.926 0.000 0.818 56 A HN 0.359 nan 8.150 nan 0.000 0.443 57 V N -0.109 119.353 119.914 -0.754 0.000 2.261 57 V HA -0.258 3.864 4.120 0.004 0.000 0.246 57 V C 3.090 178.861 176.094 -0.537 0.000 1.047 57 V CA 2.020 63.886 62.300 -0.722 0.000 1.015 57 V CB -1.299 30.044 31.823 -0.801 0.000 0.642 57 V HN 0.619 nan 8.190 nan 0.000 0.446 58 A N -0.051 122.523 122.820 -0.410 0.000 1.883 58 A HA -0.183 4.139 4.320 0.004 0.000 0.217 58 A C 2.422 179.791 177.584 -0.358 0.000 1.186 58 A CA 2.416 54.291 52.037 -0.270 0.000 0.624 58 A CB -0.887 18.033 19.000 -0.133 0.000 0.822 58 A HN 0.594 nan 8.150 nan 0.000 0.444 59 A N -0.584 121.800 122.820 -0.726 0.000 1.858 59 A HA -0.141 4.182 4.320 0.004 0.000 0.216 59 A C 1.864 179.103 177.584 -0.574 0.000 1.190 59 A CA 1.571 52.898 52.037 -1.183 0.000 0.617 59 A CB -0.399 17.718 19.000 -1.472 0.000 0.827 59 A HN 0.503 nan 8.150 nan 0.000 0.443 60 E N 0.243 120.120 120.200 -0.538 0.000 2.489 60 E HA -0.009 4.343 4.350 0.004 0.000 0.193 60 E C 1.169 177.689 176.600 -0.134 0.000 1.057 60 E CA 0.773 56.998 56.400 -0.291 0.000 0.866 60 E CB 0.002 29.453 29.700 -0.414 0.000 0.916 60 E HN 0.701 nan 8.360 nan 0.000 0.500 61 S N -0.810 114.826 115.700 -0.108 0.000 2.568 61 S HA 0.145 4.617 4.470 0.004 0.000 0.232 61 S C 1.283 175.974 174.600 0.152 0.000 0.975 61 S CA 0.188 58.426 58.200 0.064 0.000 0.949 61 S CB 0.311 63.618 63.200 0.178 0.000 0.829 61 S HN 0.136 nan 8.310 nan 0.000 0.479 62 S N 1.333 117.073 115.700 0.065 0.000 4.567 62 S HA 0.164 4.636 4.470 0.004 0.000 0.167 62 S C 1.289 175.912 174.600 0.038 0.000 1.007 62 S CA 0.573 58.829 58.200 0.094 0.000 1.212 62 S CB -0.244 63.063 63.200 0.178 0.000 1.741 62 S HN 0.524 nan 8.310 nan 0.000 0.689 63 T N -0.917 113.676 114.554 0.066 0.000 2.986 63 T HA 0.504 4.856 4.350 0.004 0.000 0.264 63 T C 0.723 175.476 174.700 0.088 0.000 0.964 63 T CA 0.364 62.516 62.100 0.086 0.000 0.895 63 T CB 0.307 69.278 68.868 0.170 0.000 1.163 63 T HN 0.756 nan 8.240 nan 0.000 0.517 64 G N 0.244 109.057 108.800 0.022 0.000 2.441 64 G HA2 0.582 4.544 3.960 0.004 0.000 0.334 64 G HA3 0.582 4.544 3.960 0.004 0.000 0.334 64 G C -0.934 174.021 174.900 0.091 0.000 1.161 64 G CA -0.343 44.795 45.100 0.063 0.000 0.935 64 G HN 0.253 nan 8.290 nan 0.000 0.488 65 T N -0.845 113.796 114.554 0.144 0.000 2.645 65 T HA 0.430 4.782 4.350 0.004 0.000 0.273 65 T C 0.658 175.496 174.700 0.230 0.000 0.960 65 T CA -0.510 61.721 62.100 0.219 0.000 1.051 65 T CB 0.815 69.767 68.868 0.141 0.000 1.366 65 T HN 0.686 nan 8.240 nan 0.000 0.536 66 W N 0.771 122.169 121.300 0.164 0.000 2.800 66 W HA 0.301 4.962 4.660 0.003 0.000 0.249 66 W C 0.286 176.781 176.519 -0.040 0.000 1.294 66 W CA 0.411 57.808 57.345 0.086 0.000 1.402 66 W CB -1.020 28.511 29.460 0.117 0.000 1.126 66 W HN 0.550 nan 8.180 nan 0.000 0.652 67 T N 0.682 114.804 114.554 -0.720 0.000 2.864 67 T HA 0.326 4.678 4.350 0.004 0.000 0.299 67 T C -0.519 173.956 174.700 -0.376 0.000 1.166 67 T CA -0.318 61.369 62.100 -0.689 0.000 1.007 67 T CB 1.845 69.921 68.868 -1.321 0.000 1.219 67 T HN -0.225 nan 8.240 nan 0.000 0.506 68 T N 2.513 116.955 114.554 -0.186 0.000 2.870 68 T HA 0.475 4.827 4.350 0.004 0.000 0.300 68 T C 0.188 174.943 174.700 0.092 0.000 0.989 68 T CA -0.342 61.755 62.100 -0.005 0.000 1.139 68 T CB 0.190 69.101 68.868 0.072 0.000 0.920 68 T HN 0.676 nan 8.240 nan 0.000 0.537 69 V N 3.088 123.015 119.914 0.021 0.000 2.581 69 V HA 0.506 4.628 4.120 0.004 0.000 0.303 69 V C 1.146 177.084 176.094 -0.260 0.000 1.041 69 V CA -1.136 61.091 62.300 -0.122 0.000 0.907 69 V CB 1.365 33.034 31.823 -0.256 0.000 0.994 69 V HN 1.054 nan 8.190 nan 0.000 0.442 70 W N 2.337 123.196 121.300 -0.734 0.000 2.467 70 W HA -0.077 4.585 4.660 0.003 0.000 0.275 70 W C 1.447 177.723 176.519 -0.404 0.000 1.239 70 W CA 1.316 58.056 57.345 -1.009 0.000 1.266 70 W CB -1.566 26.927 29.460 -1.613 0.000 1.112 70 W HN 0.750 nan 8.180 nan 0.000 0.576 71 T N -0.796 113.111 114.554 -1.079 0.000 2.929 71 T HA -0.221 4.131 4.350 0.004 0.000 0.271 71 T C 1.119 175.598 174.700 -0.369 0.000 1.085 71 T CA 1.597 63.132 62.100 -0.942 0.000 1.125 71 T CB -0.641 67.604 68.868 -1.040 0.000 0.874 71 T HN -0.069 nan 8.240 nan 0.000 0.494 72 D N 2.101 122.357 120.400 -0.239 0.000 2.172 72 D HA -0.074 4.568 4.640 0.004 0.000 0.196 72 D C 2.346 178.626 176.300 -0.034 0.000 0.999 72 D CA 1.499 55.443 54.000 -0.093 0.000 0.856 72 D CB -0.960 39.821 40.800 -0.031 0.000 0.934 72 D HN 0.605 nan 8.370 nan 0.000 0.453 73 G N 0.249 109.047 108.800 -0.003 0.000 2.471 73 G HA2 -0.158 3.805 3.960 0.004 0.000 0.219 73 G HA3 -0.158 3.805 3.960 0.004 0.000 0.219 73 G C 1.658 176.587 174.900 0.049 0.000 1.125 73 G CA 0.082 45.212 45.100 0.051 0.000 0.775 73 G HN 0.283 nan 8.290 nan 0.000 0.548 74 L N -0.218 121.020 121.223 0.025 0.000 2.376 74 L HA 0.134 4.476 4.340 0.004 0.000 0.219 74 L C 1.811 178.694 176.870 0.023 0.000 1.133 74 L CA 0.582 55.440 54.840 0.030 0.000 0.816 74 L CB -0.096 41.967 42.059 0.005 0.000 0.933 74 L HN 0.243 nan 8.230 nan 0.000 0.449 75 T N -2.469 112.097 114.554 0.021 0.000 2.678 75 T HA 0.303 4.655 4.350 0.004 0.000 0.260 75 T C -0.411 174.340 174.700 0.085 0.000 0.932 75 T CA -0.468 61.675 62.100 0.072 0.000 1.043 75 T CB 1.866 70.776 68.868 0.070 0.000 1.413 75 T HN -0.100 nan 8.240 nan 0.000 0.568 76 S N 1.532 117.317 115.700 0.141 0.000 2.622 76 S HA 0.359 4.831 4.470 0.004 0.000 0.283 76 S C 0.868 175.510 174.600 0.070 0.000 1.197 76 S CA -0.700 57.532 58.200 0.054 0.000 1.146 76 S CB 0.360 63.545 63.200 -0.025 0.000 1.007 76 S HN 0.561 nan 8.310 nan 0.000 0.478 77 L N 4.099 125.349 121.223 0.046 0.000 2.079 77 L HA -0.017 4.325 4.340 0.004 0.000 0.210 77 L C 1.814 178.659 176.870 -0.043 0.000 1.081 77 L CA 1.915 56.773 54.840 0.031 0.000 0.752 77 L CB -0.521 41.523 42.059 -0.025 0.000 0.896 77 L HN 0.620 nan 8.230 nan 0.000 0.433 78 D N -1.020 119.331 120.400 -0.083 0.000 2.158 78 D HA -0.238 4.404 4.640 0.004 0.000 0.197 78 D C 2.322 178.531 176.300 -0.151 0.000 0.995 78 D CA 1.091 55.022 54.000 -0.117 0.000 0.846 78 D CB -0.088 40.656 40.800 -0.092 0.000 0.941 78 D HN 0.311 nan 8.370 nan 0.000 0.456 79 R N -0.896 119.470 120.500 -0.223 0.000 2.090 79 R HA -0.104 4.238 4.340 0.004 0.000 0.228 79 R C 1.453 177.479 176.300 -0.457 0.000 1.110 79 R CA 0.977 56.831 56.100 -0.411 0.000 0.973 79 R CB 0.047 29.948 30.300 -0.666 0.000 0.869 79 R HN 0.234 nan 8.270 nan 0.000 0.440 80 Y N 0.679 120.955 120.300 -0.040 0.000 2.498 80 Y HA 0.134 4.687 4.550 0.004 0.000 0.259 80 Y C 0.240 176.127 175.900 -0.023 0.000 1.086 80 Y CA -0.190 57.890 58.100 -0.033 0.000 1.287 80 Y CB 0.134 38.574 38.460 -0.033 0.000 1.146 80 Y HN -0.070 nan 8.280 nan 0.000 0.523 81 K N 1.412 121.868 120.400 0.093 0.000 2.436 81 K HA 0.250 4.572 4.320 0.004 0.000 0.275 81 K C 0.610 177.236 176.600 0.044 0.000 0.999 81 K CA 0.177 56.530 56.287 0.110 0.000 0.980 81 K CB 0.525 33.023 32.500 -0.004 0.000 0.919 81 K HN 0.158 nan 8.250 nan 0.000 0.484 82 G N 2.640 111.498 108.800 0.095 0.000 2.491 82 G HA2 0.156 4.118 3.960 0.004 0.000 0.242 82 G HA3 0.156 4.118 3.960 0.004 0.000 0.242 82 G C -0.748 174.110 174.900 -0.070 0.000 1.266 82 G CA -0.797 44.236 45.100 -0.112 0.000 0.844 82 G HN 0.661 nan 8.290 nan 0.000 0.571 83 R N 0.558 120.941 120.500 -0.195 0.000 2.483 83 R HA 0.264 4.606 4.340 0.004 0.000 0.303 83 R C -0.959 175.363 176.300 0.036 0.000 0.987 83 R CA -0.644 55.389 56.100 -0.112 0.000 0.881 83 R CB 1.701 31.780 30.300 -0.367 0.000 1.177 83 R HN 0.526 nan 8.270 nan 0.000 0.451 84 C N 5.248 124.598 119.300 0.082 0.000 2.520 84 C HA 0.185 4.647 4.460 0.004 0.000 0.369 84 C C 1.049 176.136 174.990 0.163 0.000 1.244 84 C CA -0.404 58.691 59.018 0.128 0.000 1.677 84 C CB -1.182 26.655 27.740 0.161 0.000 2.324 84 C HN 0.981 nan 8.230 nan 0.000 0.557 85 Y N 2.080 122.461 120.300 0.135 0.000 2.467 85 Y HA 0.528 5.080 4.550 0.003 0.000 0.250 85 Y C 0.207 176.178 175.900 0.117 0.000 1.155 85 Y CA -0.420 57.737 58.100 0.095 0.000 1.249 85 Y CB -0.010 38.567 38.460 0.195 0.000 1.146 85 Y HN 0.537 nan 8.280 nan 0.000 0.524 86 D N 0.423 120.753 120.400 -0.117 0.000 2.745 86 D HA 0.436 5.078 4.640 0.004 0.000 0.221 86 D C -1.731 174.680 176.300 0.186 0.000 1.237 86 D CA -0.391 53.625 54.000 0.026 0.000 0.781 86 D CB 1.705 42.430 40.800 -0.125 0.000 1.575 86 D HN 0.174 nan 8.370 nan 0.000 0.482 87 I N 2.529 123.236 120.570 0.228 0.000 2.512 87 I HA 0.318 4.490 4.170 0.004 0.000 0.287 87 I C -0.627 175.631 176.117 0.234 0.000 1.069 87 I CA -0.688 60.742 61.300 0.216 0.000 1.056 87 I CB 1.964 40.023 38.000 0.099 0.000 1.229 87 I HN 0.235 nan 8.210 nan 0.000 0.429 88 E N 7.448 127.815 120.200 0.278 0.000 2.199 88 E HA 0.509 4.861 4.350 0.004 0.000 0.269 88 E C -2.725 174.012 176.600 0.229 0.000 0.899 88 E CA -2.261 54.278 56.400 0.232 0.000 0.772 88 E CB 1.504 31.331 29.700 0.211 0.000 1.155 88 E HN 0.197 nan 8.360 nan 0.000 0.408 89 P HA -0.019 nan 4.420 nan 0.000 0.271 89 P C -0.301 176.971 177.300 -0.047 0.000 1.218 89 P CA -0.332 62.761 63.100 -0.011 0.000 0.780 89 P CB 0.744 32.434 31.700 -0.016 0.000 0.901 90 V N 5.016 124.847 119.914 -0.139 0.000 2.432 90 V HA 0.190 4.312 4.120 0.004 0.000 0.275 90 V C -1.925 174.127 176.094 -0.071 0.000 1.043 90 V CA -1.718 60.540 62.300 -0.070 0.000 0.925 90 V CB 0.537 32.321 31.823 -0.066 0.000 0.985 90 V HN 0.532 nan 8.190 nan 0.000 0.466 91 P HA 0.237 nan 4.420 nan 0.000 0.263 91 P C 0.887 178.169 177.300 -0.031 0.000 1.195 91 P CA 1.085 64.166 63.100 -0.031 0.000 0.762 91 P CB 0.549 32.237 31.700 -0.020 0.000 0.799 92 G N 1.423 110.203 108.800 -0.033 0.000 2.157 92 G HA2 -0.170 3.792 3.960 0.004 0.000 0.248 92 G HA3 -0.170 3.792 3.960 0.004 0.000 0.248 92 G C -0.166 174.713 174.900 -0.035 0.000 0.979 92 G CA -0.352 44.733 45.100 -0.025 0.000 0.650 92 G HN 0.536 nan 8.290 nan 0.000 0.529 93 E N 0.178 120.340 120.200 -0.063 0.000 2.256 93 E HA 0.362 4.714 4.350 0.004 0.000 0.268 93 E C -0.239 176.287 176.600 -0.124 0.000 0.877 93 E CA -0.771 55.579 56.400 -0.084 0.000 0.757 93 E CB 1.542 31.183 29.700 -0.099 0.000 1.183 93 E HN 0.129 nan 8.360 nan 0.000 0.418 94 D N 0.822 121.166 120.400 -0.093 0.000 2.305 94 D HA -0.055 4.587 4.640 0.004 0.000 0.206 94 D C 0.596 176.823 176.300 -0.121 0.000 0.974 94 D CA 0.721 54.668 54.000 -0.088 0.000 0.871 94 D CB 0.440 41.220 40.800 -0.034 0.000 0.947 94 D HN 0.236 nan 8.370 nan 0.000 0.516 95 N N 0.186 118.808 118.700 -0.130 0.000 2.377 95 N HA 0.044 4.786 4.740 0.004 0.000 0.259 95 N C -1.031 174.410 175.510 -0.116 0.000 1.332 95 N CA -0.020 52.987 53.050 -0.073 0.000 0.877 95 N CB 0.640 39.146 38.487 0.033 0.000 1.299 95 N HN -0.064 nan 8.380 nan 0.000 0.501 96 Q N 0.255 119.858 119.800 -0.328 0.000 2.353 96 Q HA 0.417 4.759 4.340 0.004 0.000 0.268 96 Q C -1.470 174.245 176.000 -0.475 0.000 1.045 96 Q CA -0.678 54.992 55.803 -0.223 0.000 0.811 96 Q CB 1.927 30.602 28.738 -0.106 0.000 1.305 96 Q HN 0.218 nan 8.270 nan 0.000 0.447 97 Y N 1.071 121.369 120.300 -0.005 0.000 2.524 97 Y HA 0.412 4.964 4.550 0.003 0.000 0.347 97 Y C -0.364 175.524 175.900 -0.020 0.000 1.005 97 Y CA -1.134 56.964 58.100 -0.004 0.000 1.025 97 Y CB 1.378 39.827 38.460 -0.018 0.000 1.275 97 Y HN 0.420 nan 8.280 nan 0.000 0.460 98 I N 2.819 123.469 120.570 0.133 0.000 2.301 98 I HA 0.410 4.582 4.170 0.004 0.000 0.292 98 I C 0.227 176.313 176.117 -0.052 0.000 1.046 98 I CA -0.627 60.658 61.300 -0.024 0.000 1.282 98 I CB 0.247 38.209 38.000 -0.062 0.000 1.409 98 I HN 0.695 nan 8.210 nan 0.000 0.484 99 A N 7.543 130.311 122.820 -0.086 0.000 2.274 99 A HA 0.602 4.924 4.320 0.004 0.000 0.309 99 A C -1.115 176.387 177.584 -0.137 0.000 1.226 99 A CA -0.339 51.670 52.037 -0.046 0.000 0.853 99 A CB 0.246 19.226 19.000 -0.032 0.000 1.146 99 A HN 0.542 nan 8.150 nan 0.000 0.518 100 Y N 1.579 121.831 120.300 -0.081 0.000 2.328 100 Y HA 0.491 5.043 4.550 0.003 0.000 0.337 100 Y C 0.090 175.847 175.900 -0.239 0.000 1.008 100 Y CA -0.347 57.637 58.100 -0.193 0.000 1.129 100 Y CB 1.915 40.024 38.460 -0.584 0.000 1.185 100 Y HN 0.399 nan 8.280 nan 0.000 0.476 101 V N 3.002 123.056 119.914 0.234 0.000 2.656 101 V HA 0.800 4.922 4.120 0.004 0.000 0.307 101 V C -0.436 175.819 176.094 0.268 0.000 1.051 101 V CA -1.064 61.345 62.300 0.181 0.000 0.893 101 V CB 1.677 33.539 31.823 0.065 0.000 0.999 101 V HN 0.842 nan 8.190 nan 0.000 0.426 102 A N 4.171 127.096 122.820 0.175 0.000 2.318 102 A HA 0.894 5.216 4.320 0.004 0.000 0.324 102 A C -1.315 176.170 177.584 -0.164 0.000 1.170 102 A CA -0.339 51.751 52.037 0.088 0.000 0.810 102 A CB 0.632 19.692 19.000 0.101 0.000 1.198 102 A HN 0.729 nan 8.150 nan 0.000 0.484 106 D N 1.692 122.174 120.400 0.137 0.000 2.311 106 D HA -0.047 4.595 4.640 0.004 0.000 0.212 106 D C 2.022 178.341 176.300 0.031 0.000 0.972 106 D CA 1.257 55.337 54.000 0.134 0.000 0.887 106 D CB 0.003 40.952 40.800 0.248 0.000 0.915 106 D HN 0.434 nan 8.370 nan 0.000 0.497 107 L N -0.823 120.320 121.223 -0.134 0.000 2.376 107 L HA -0.003 4.339 4.340 0.004 0.000 0.219 107 L C 0.186 176.688 176.870 -0.613 0.000 1.133 107 L CA 0.336 54.902 54.840 -0.457 0.000 0.816 107 L CB -0.158 41.471 42.059 -0.716 0.000 0.933 107 L HN -0.099 nan 8.230 nan 0.000 0.449 108 F N -0.305 119.608 119.950 -0.062 0.000 2.450 108 F HA 0.294 4.823 4.527 0.003 0.000 0.332 108 F C 0.667 176.498 175.800 0.052 0.000 1.093 108 F CA -1.191 56.767 58.000 -0.069 0.000 1.003 108 F CB 0.950 39.733 39.000 -0.362 0.000 1.151 108 F HN -0.179 nan 8.300 nan 0.000 0.474 109 E N 2.031 122.391 120.200 0.267 0.000 2.324 109 E HA 0.093 4.445 4.350 0.004 0.000 0.271 109 E C -0.695 176.046 176.600 0.235 0.000 1.028 109 E CA -0.521 55.991 56.400 0.187 0.000 0.890 109 E CB 0.495 30.259 29.700 0.106 0.000 1.004 109 E HN 0.511 nan 8.360 nan 0.000 0.431 110 E N 2.641 122.920 120.200 0.131 0.000 2.529 110 E HA 0.098 4.450 4.350 0.004 0.000 0.259 110 E C 0.951 177.315 176.600 -0.394 0.000 0.966 110 E CA 1.455 57.819 56.400 -0.059 0.000 0.937 110 E CB 0.408 30.071 29.700 -0.061 0.000 0.923 110 E HN 0.816 nan 8.360 nan 0.000 0.468 111 G N 2.612 110.739 108.800 -1.121 0.000 2.168 111 G HA2 -0.335 3.627 3.960 0.004 0.000 0.263 111 G HA3 -0.335 3.627 3.960 0.004 0.000 0.263 111 G C 0.339 174.754 174.900 -0.808 0.000 0.977 111 G CA 0.491 44.673 45.100 -1.530 0.000 0.659 111 G HN 0.565 nan 8.290 nan 0.000 0.533 112 S N -0.419 115.082 115.700 -0.332 0.000 2.577 112 S HA 0.544 5.016 4.470 0.004 0.000 0.294 112 S C 1.513 176.276 174.600 0.273 0.000 1.161 112 S CA 0.113 58.358 58.200 0.075 0.000 1.143 112 S CB 1.267 64.509 63.200 0.071 0.000 0.991 112 S HN 0.555 nan 8.310 nan 0.000 0.475 113 V N 4.864 124.914 119.914 0.227 0.000 2.343 113 V HA -0.133 3.989 4.120 0.004 0.000 0.247 113 V C 2.610 178.590 176.094 -0.190 0.000 1.051 113 V CA 2.473 64.703 62.300 -0.116 0.000 1.036 113 V CB -1.085 30.369 31.823 -0.614 0.000 0.654 113 V HN 0.842 nan 8.190 nan 0.000 0.451 114 T N 0.167 114.671 114.554 -0.083 0.000 2.624 114 T HA -0.291 4.062 4.350 0.004 0.000 0.268 114 T C 1.921 176.697 174.700 0.126 0.000 1.041 114 T CA 2.110 64.232 62.100 0.036 0.000 1.159 114 T CB -0.533 68.397 68.868 0.103 0.000 0.863 114 T HN 0.594 nan 8.240 nan 0.000 0.434 115 N N 0.442 119.234 118.700 0.154 0.000 2.120 115 N HA -0.094 4.649 4.740 0.004 0.000 0.188 115 N C 2.129 177.805 175.510 0.276 0.000 1.024 115 N CA 1.232 54.396 53.050 0.190 0.000 0.852 115 N CB -0.225 38.376 38.487 0.189 0.000 1.003 115 N HN 0.419 nan 8.380 nan 0.000 0.424 116 M N -0.213 119.593 119.600 0.342 0.000 2.065 116 M HA -0.184 4.298 4.480 0.004 0.000 0.259 116 M C 1.576 178.061 176.300 0.309 0.000 1.069 116 M CA 1.605 57.120 55.300 0.360 0.000 1.110 116 M CB -0.217 32.509 32.600 0.210 0.000 1.328 116 M HN 0.022 nan 8.290 nan 0.000 0.405 117 F N 0.698 120.651 119.950 0.006 0.000 2.171 117 F HA -0.179 4.351 4.527 0.004 0.000 0.300 117 F C 2.533 178.363 175.800 0.050 0.000 1.090 117 F CA 1.832 59.834 58.000 0.002 0.000 1.293 117 F CB -1.350 37.638 39.000 -0.020 0.000 1.013 117 F HN 0.212 nan 8.300 nan 0.000 0.486 118 T N -1.155 113.548 114.554 0.248 0.000 2.720 118 T HA -0.188 4.165 4.350 0.004 0.000 0.268 118 T C 2.364 177.132 174.700 0.113 0.000 1.037 118 T CA 1.760 63.956 62.100 0.160 0.000 1.144 118 T CB -0.468 68.479 68.868 0.132 0.000 0.864 118 T HN 0.160 nan 8.240 nan 0.000 0.444 119 S N 0.776 116.535 115.700 0.097 0.000 2.338 119 S HA 0.070 4.542 4.470 0.004 0.000 0.218 119 S C 2.071 176.697 174.600 0.045 0.000 1.032 119 S CA 0.889 59.110 58.200 0.034 0.000 0.999 119 S CB -0.336 62.829 63.200 -0.059 0.000 0.905 119 S HN 0.402 nan 8.310 nan 0.000 0.439 120 I N 1.378 121.957 120.570 0.014 0.000 2.439 120 I HA -0.062 4.110 4.170 0.004 0.000 0.251 120 I C 1.606 177.873 176.117 0.250 0.000 1.139 120 I CA 0.970 62.303 61.300 0.053 0.000 1.438 120 I CB -0.071 37.859 38.000 -0.116 0.000 1.085 120 I HN 0.260 nan 8.210 nan 0.000 0.427 121 V N -3.117 116.874 119.914 0.129 0.000 3.253 121 V HA 0.473 4.595 4.120 0.004 0.000 0.320 121 V C 1.580 177.749 176.094 0.124 0.000 1.442 121 V CA 0.275 62.675 62.300 0.167 0.000 1.097 121 V CB -0.335 31.338 31.823 -0.250 0.000 1.008 121 V HN 0.214 nan 8.190 nan 0.000 0.463 122 G N 1.797 110.686 108.800 0.148 0.000 2.453 122 G HA2 -0.153 3.809 3.960 0.004 0.000 0.215 122 G HA3 -0.153 3.809 3.960 0.004 0.000 0.215 122 G C 1.191 176.187 174.900 0.160 0.000 1.201 122 G CA 1.391 46.569 45.100 0.131 0.000 0.784 122 G HN 0.545 nan 8.290 nan 0.000 0.545 123 N N -0.563 118.259 118.700 0.203 0.000 2.382 123 N HA 0.011 4.753 4.740 0.004 0.000 0.200 123 N C 2.232 177.953 175.510 0.352 0.000 1.122 123 N CA 0.865 54.062 53.050 0.246 0.000 0.870 123 N CB 0.408 39.044 38.487 0.248 0.000 1.176 123 N HN 0.275 nan 8.380 nan 0.000 0.474 124 V N -1.315 118.763 119.914 0.273 0.000 2.759 124 V HA -0.008 4.114 4.120 0.004 0.000 0.256 124 V C 1.584 177.752 176.094 0.122 0.000 1.080 124 V CA 1.211 63.558 62.300 0.078 0.000 1.101 124 V CB -1.125 30.507 31.823 -0.318 0.000 0.698 124 V HN -0.077 nan 8.190 nan 0.000 0.477 125 F N 2.445 122.453 119.950 0.096 0.000 2.604 125 F HA 0.319 4.848 4.527 0.004 0.000 0.298 125 F C 2.282 178.203 175.800 0.202 0.000 1.131 125 F CA 1.040 59.116 58.000 0.127 0.000 1.457 125 F CB -0.587 38.471 39.000 0.097 0.000 1.095 125 F HN 0.340 nan 8.300 nan 0.000 0.574 126 G N -1.718 107.285 108.800 0.339 0.000 3.159 126 G HA2 0.041 4.003 3.960 0.004 0.000 0.232 126 G HA3 0.041 4.003 3.960 0.004 0.000 0.232 126 G C 0.124 175.100 174.900 0.126 0.000 1.116 126 G CA -0.208 45.014 45.100 0.202 0.000 0.767 126 G HN 0.015 nan 8.290 nan 0.000 0.547 127 F N 1.565 121.522 119.950 0.011 0.000 2.578 127 F HA 0.194 4.723 4.527 0.003 0.000 0.381 127 F C 1.767 177.558 175.800 -0.014 0.000 1.069 127 F CA 0.174 58.163 58.000 -0.019 0.000 1.231 127 F CB 1.100 40.059 39.000 -0.068 0.000 1.086 127 F HN -0.045 nan 8.300 nan 0.000 0.564 128 K N 2.767 123.176 120.400 0.016 0.000 2.152 128 K HA -0.191 4.131 4.320 0.004 0.000 0.206 128 K C 1.999 178.640 176.600 0.068 0.000 1.048 128 K CA 1.340 57.638 56.287 0.018 0.000 0.933 128 K CB -0.168 32.313 32.500 -0.032 0.000 0.721 128 K HN 0.724 nan 8.250 nan 0.000 0.447 129 A N 1.155 124.054 122.820 0.131 0.000 2.172 129 A HA -0.012 4.310 4.320 0.004 0.000 0.216 129 A C 0.776 178.395 177.584 0.059 0.000 1.154 129 A CA 0.634 52.733 52.037 0.104 0.000 0.701 129 A CB -0.545 18.544 19.000 0.148 0.000 0.789 129 A HN 0.259 nan 8.150 nan 0.000 0.465 130 L N -5.887 115.375 121.223 0.065 0.000 2.333 130 L HA 0.684 5.026 4.340 0.004 0.000 0.269 130 L C 0.589 177.487 176.870 0.047 0.000 1.010 130 L CA -0.795 54.062 54.840 0.029 0.000 0.818 130 L CB 1.355 43.398 42.059 -0.027 0.000 1.306 130 L HN -0.030 nan 8.230 nan 0.000 0.430 131 R N 1.314 121.840 120.500 0.044 0.000 2.156 131 R HA 0.661 5.004 4.340 0.004 0.000 0.207 131 R C -0.033 176.311 176.300 0.073 0.000 1.040 131 R CA 0.653 56.781 56.100 0.046 0.000 1.013 131 R CB 0.447 30.770 30.300 0.038 0.000 0.931 131 R HN 0.849 nan 8.270 nan 0.000 0.465 132 A N 0.816 123.704 122.820 0.114 0.000 2.605 132 A HA 0.599 4.921 4.320 0.004 0.000 0.294 132 A C -2.069 175.605 177.584 0.149 0.000 1.062 132 A CA -0.620 51.569 52.037 0.255 0.000 0.682 132 A CB 1.714 20.837 19.000 0.206 0.000 1.278 132 A HN 0.046 nan 8.150 nan 0.000 0.410 133 L N 0.828 122.133 121.223 0.137 0.000 2.526 133 L HA 0.759 5.101 4.340 0.004 0.000 0.263 133 L C -0.726 176.039 176.870 -0.175 0.000 0.943 133 L CA -0.112 54.595 54.840 -0.221 0.000 0.859 133 L CB 1.903 43.541 42.059 -0.700 0.000 1.313 133 L HN 0.810 nan 8.230 nan 0.000 0.406 134 R N 4.218 124.715 120.500 -0.004 0.000 2.502 134 R HA 0.505 4.847 4.340 0.004 0.000 0.300 134 R C -1.728 174.648 176.300 0.126 0.000 0.984 134 R CA -0.923 55.257 56.100 0.132 0.000 0.882 134 R CB 1.735 32.090 30.300 0.091 0.000 1.180 134 R HN 0.680 nan 8.270 nan 0.000 0.444 135 L N 4.794 126.134 121.223 0.194 0.000 2.385 135 L HA 0.177 4.519 4.340 0.004 0.000 0.281 135 L C 0.915 177.689 176.870 -0.161 0.000 1.106 135 L CA 0.644 55.408 54.840 -0.126 0.000 0.856 135 L CB 0.891 42.863 42.059 -0.145 0.000 1.186 135 L HN 0.669 nan 8.230 nan 0.000 0.453 136 E N 2.335 122.339 120.200 -0.327 0.000 2.140 136 E HA 0.074 4.426 4.350 0.004 0.000 0.191 136 E C -0.182 176.207 176.600 -0.351 0.000 0.973 136 E CA 0.527 56.693 56.400 -0.389 0.000 0.829 136 E CB 0.382 29.570 29.700 -0.852 0.000 0.781 136 E HN 0.693 nan 8.360 nan 0.000 0.466 137 D N -1.167 119.036 120.400 -0.330 0.000 2.648 137 D HA 0.380 5.022 4.640 0.004 0.000 0.244 137 D C -1.562 174.796 176.300 0.096 0.000 1.244 137 D CA -0.450 53.507 54.000 -0.073 0.000 0.772 137 D CB 1.298 42.074 40.800 -0.040 0.000 1.379 137 D HN -0.151 nan 8.370 nan 0.000 0.428 138 L N 1.256 122.559 121.223 0.135 0.000 2.431 138 L HA 0.518 4.860 4.340 0.004 0.000 0.266 138 L C -0.295 176.504 176.870 -0.118 0.000 0.978 138 L CA -0.916 53.911 54.840 -0.022 0.000 0.822 138 L CB 2.295 44.286 42.059 -0.114 0.000 1.310 138 L HN 0.186 nan 8.230 nan 0.000 0.409 139 R N 4.200 124.402 120.500 -0.497 0.000 2.215 139 R HA 0.376 4.718 4.340 0.004 0.000 0.337 139 R C -0.966 175.122 176.300 -0.353 0.000 1.010 139 R CA -0.655 55.152 56.100 -0.488 0.000 0.871 139 R CB 0.438 30.256 30.300 -0.802 0.000 1.134 139 R HN 0.434 nan 8.270 nan 0.000 0.477 140 I N 7.626 127.994 120.570 -0.338 0.000 2.322 140 I HA 0.255 4.428 4.170 0.004 0.000 0.292 140 I C -1.955 174.019 176.117 -0.238 0.000 1.060 140 I CA -2.803 58.333 61.300 -0.274 0.000 1.309 140 I CB 0.840 38.640 38.000 -0.334 0.000 1.415 140 I HN 0.243 nan 8.210 nan 0.000 0.492 141 P HA 0.232 nan 4.420 nan 0.000 0.275 141 P C -2.259 175.037 177.300 -0.007 0.000 1.228 141 P CA -1.526 61.534 63.100 -0.066 0.000 0.786 141 P CB 0.493 32.180 31.700 -0.022 0.000 0.927 142 P HA -0.219 nan 4.420 nan 0.000 0.217 142 P C 1.487 178.837 177.300 0.082 0.000 1.151 142 P CA 2.284 65.408 63.100 0.040 0.000 0.849 142 P CB -0.435 31.294 31.700 0.047 0.000 0.787 143 A N -2.178 120.697 122.820 0.091 0.000 2.019 143 A HA -0.223 4.099 4.320 0.004 0.000 0.219 143 A C 2.180 179.885 177.584 0.201 0.000 1.164 143 A CA 1.358 53.467 52.037 0.119 0.000 0.644 143 A CB -1.610 17.451 19.000 0.102 0.000 0.805 143 A HN 0.162 nan 8.150 nan 0.000 0.449 144 Y N -0.054 120.283 120.300 0.062 0.000 2.301 144 Y HA -0.007 4.546 4.550 0.004 0.000 0.295 144 Y C 2.359 178.410 175.900 0.251 0.000 1.119 144 Y CA 0.924 59.097 58.100 0.122 0.000 1.162 144 Y CB -0.350 38.143 38.460 0.056 0.000 1.046 144 Y HN 0.043 nan 8.280 nan 0.000 0.538 145 V N 0.925 120.921 119.914 0.136 0.000 2.317 145 V HA -0.360 3.762 4.120 0.004 0.000 0.251 145 V C 2.278 178.484 176.094 0.187 0.000 1.065 145 V CA 2.197 64.564 62.300 0.111 0.000 1.049 145 V CB -0.559 31.319 31.823 0.092 0.000 0.651 145 V HN 0.261 nan 8.190 nan 0.000 0.450 146 K N 0.480 120.957 120.400 0.128 0.000 2.442 146 K HA -0.090 4.233 4.320 0.004 0.000 0.198 146 K C 2.038 178.665 176.600 0.047 0.000 1.042 146 K CA 1.549 57.891 56.287 0.091 0.000 0.958 146 K CB -0.738 31.805 32.500 0.073 0.000 0.766 146 K HN 0.777 nan 8.250 nan 0.000 0.474 147 T N -2.126 112.426 114.554 -0.003 0.000 3.129 147 T HA 0.105 4.457 4.350 0.004 0.000 0.251 147 T C 0.439 174.911 174.700 -0.380 0.000 1.117 147 T CA -0.202 61.778 62.100 -0.200 0.000 1.034 147 T CB -0.249 68.434 68.868 -0.309 0.000 0.968 147 T HN -0.171 nan 8.240 nan 0.000 0.526 148 F N 0.406 120.266 119.950 -0.150 0.000 2.443 148 F HA 0.538 5.067 4.527 0.003 0.000 0.335 148 F C 1.314 177.065 175.800 -0.082 0.000 1.104 148 F CA -1.432 56.489 58.000 -0.131 0.000 1.013 148 F CB 1.640 40.547 39.000 -0.154 0.000 1.136 148 F HN -0.261 nan 8.300 nan 0.000 0.470 149 V N 2.255 122.211 119.914 0.069 0.000 2.343 149 V HA -0.003 4.119 4.120 0.004 0.000 0.247 149 V C 1.364 177.476 176.094 0.029 0.000 1.051 149 V CA 1.583 63.899 62.300 0.026 0.000 1.036 149 V CB -1.341 30.477 31.823 -0.009 0.000 0.654 149 V HN 1.160 nan 8.190 nan 0.000 0.451 153 H N -0.884 118.160 119.070 -0.043 0.000 2.089 153 H HA 0.478 5.037 4.556 0.004 0.000 0.206 153 H C 1.001 176.315 175.328 -0.023 0.000 0.872 153 H CA 1.100 57.132 56.048 -0.026 0.000 0.979 153 H CB 0.487 30.239 29.762 -0.018 0.000 1.266 153 H HN 0.281 nan 8.280 nan 0.000 0.389 154 G N 1.269 110.118 108.800 0.082 0.000 2.746 154 G HA2 -0.212 3.750 3.960 0.004 0.000 0.685 154 G HA3 -0.212 3.750 3.960 0.004 0.000 0.685 154 G C 0.796 175.735 174.900 0.066 0.000 1.350 154 G CA -0.028 45.091 45.100 0.033 0.000 0.837 154 G HN 0.207 nan 8.290 nan 0.000 0.564 155 I N 0.351 120.946 120.570 0.041 0.000 2.118 155 I HA -0.281 3.891 4.170 0.004 0.000 0.241 155 I C 2.988 179.149 176.117 0.074 0.000 1.070 155 I CA 2.495 63.828 61.300 0.055 0.000 1.327 155 I CB -0.315 37.706 38.000 0.034 0.000 1.034 155 I HN 0.650 nan 8.210 nan 0.000 0.405 156 Q N 0.074 119.918 119.800 0.074 0.000 2.050 156 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 156 Q C 2.299 178.362 176.000 0.106 0.000 0.980 156 Q CA 1.523 57.384 55.803 0.096 0.000 0.840 156 Q CB -0.590 28.195 28.738 0.079 0.000 0.898 156 Q HN 0.350 nan 8.270 nan 0.000 0.424 157 V N 0.872 120.842 119.914 0.095 0.000 2.343 157 V HA -0.284 3.839 4.120 0.004 0.000 0.247 157 V C 2.228 178.361 176.094 0.065 0.000 1.051 157 V CA 2.100 64.458 62.300 0.097 0.000 1.036 157 V CB -0.635 31.269 31.823 0.135 0.000 0.654 157 V HN 0.467 nan 8.190 nan 0.000 0.451 158 E N 0.406 120.648 120.200 0.069 0.000 2.058 158 E HA -0.272 4.080 4.350 0.004 0.000 0.194 158 E C 2.454 179.068 176.600 0.022 0.000 0.997 158 E CA 1.617 58.041 56.400 0.039 0.000 0.801 158 E CB -0.127 29.631 29.700 0.097 0.000 0.746 158 E HN 0.506 nan 8.360 nan 0.000 0.450 159 R N 0.285 120.800 120.500 0.026 0.000 2.091 159 R HA -0.140 4.202 4.340 0.004 0.000 0.238 159 R C 2.047 178.257 176.300 -0.149 0.000 1.136 159 R CA 1.583 57.630 56.100 -0.089 0.000 0.959 159 R CB -0.210 30.090 30.300 -0.001 0.000 0.856 159 R HN 0.312 nan 8.270 nan 0.000 0.437 160 D N 0.502 120.940 120.400 0.063 0.000 2.144 160 D HA -0.125 4.517 4.640 0.004 0.000 0.199 160 D C 1.637 177.956 176.300 0.032 0.000 0.984 160 D CA 1.271 55.349 54.000 0.129 0.000 0.834 160 D CB -0.023 40.867 40.800 0.151 0.000 0.955 160 D HN 0.198 nan 8.370 nan 0.000 0.465 161 K N -0.018 120.377 120.400 -0.008 0.000 2.211 161 K HA 0.042 4.364 4.320 0.004 0.000 0.203 161 K C 1.989 178.567 176.600 -0.037 0.000 1.050 161 K CA 0.460 56.726 56.287 -0.034 0.000 0.945 161 K CB 0.140 32.583 32.500 -0.095 0.000 0.732 161 K HN 0.142 nan 8.250 nan 0.000 0.451 162 L N 0.115 121.302 121.223 -0.060 0.000 2.529 162 L HA 0.050 4.392 4.340 0.004 0.000 0.223 162 L C 0.518 177.303 176.870 -0.142 0.000 1.113 162 L CA -0.057 54.741 54.840 -0.070 0.000 0.861 162 L CB -0.274 41.758 42.059 -0.045 0.000 1.012 162 L HN 0.354 nan 8.230 nan 0.000 0.461 163 N N 1.513 120.089 118.700 -0.206 0.000 2.740 163 N HA -0.188 4.554 4.740 0.004 0.000 0.248 163 N C -0.440 174.795 175.510 -0.460 0.000 1.062 163 N CA 0.442 53.344 53.050 -0.247 0.000 0.704 163 N CB -0.352 38.111 38.487 -0.041 0.000 0.968 163 N HN 0.362 nan 8.380 nan 0.000 0.547 164 K N 1.419 121.355 120.400 -0.774 0.000 2.413 164 K HA 0.396 4.719 4.320 0.004 0.000 0.257 164 K C -1.461 174.706 176.600 -0.721 0.000 0.946 164 K CA -0.355 55.602 56.287 -0.551 0.000 0.823 164 K CB 1.048 33.377 32.500 -0.286 0.000 1.109 164 K HN 0.110 nan 8.250 nan 0.000 0.427 165 Y N -0.555 119.747 120.300 0.003 0.000 2.534 165 Y HA 0.437 4.989 4.550 0.004 0.000 0.345 165 Y C 0.951 176.854 175.900 0.005 0.000 1.031 165 Y CA -0.777 57.328 58.100 0.008 0.000 1.022 165 Y CB 2.562 41.027 38.460 0.008 0.000 1.292 165 Y HN 0.755 nan 8.280 nan 0.000 0.459 166 G N 1.490 110.396 108.800 0.176 0.000 2.159 166 G HA2 -0.158 3.804 3.960 0.004 0.000 0.227 166 G HA3 -0.158 3.804 3.960 0.004 0.000 0.227 166 G C -0.241 174.698 174.900 0.064 0.000 0.986 166 G CA 0.069 45.231 45.100 0.103 0.000 0.651 166 G HN 0.908 nan 8.290 nan 0.000 0.523 167 R N -1.325 119.209 120.500 0.056 0.000 2.728 167 R HA 0.620 4.962 4.340 0.004 0.000 0.274 167 R C 0.396 176.717 176.300 0.035 0.000 1.032 167 R CA -0.527 55.597 56.100 0.040 0.000 0.866 167 R CB 0.078 30.393 30.300 0.024 0.000 1.263 167 R HN 1.029 nan 8.270 nan 0.000 0.475 168 G N 1.254 110.078 108.800 0.040 0.000 2.559 168 G HA2 0.318 4.280 3.960 0.004 0.000 0.235 168 G HA3 0.318 4.280 3.960 0.004 0.000 0.235 168 G C -0.117 174.796 174.900 0.021 0.000 1.266 168 G CA -0.729 44.392 45.100 0.034 0.000 0.847 168 G HN 0.379 nan 8.290 nan 0.000 0.583 169 L N 0.183 121.420 121.223 0.023 0.000 2.418 169 L HA 0.432 4.774 4.340 0.004 0.000 0.265 169 L C 0.212 177.123 176.870 0.068 0.000 1.143 169 L CA -0.484 54.374 54.840 0.030 0.000 0.809 169 L CB 1.008 43.141 42.059 0.122 0.000 1.124 169 L HN 0.229 nan 8.230 nan 0.000 0.456 170 L N 1.422 122.675 121.223 0.050 0.000 2.341 170 L HA 0.717 5.060 4.340 0.004 0.000 0.278 170 L C 0.267 177.223 176.870 0.143 0.000 1.005 170 L CA -0.270 54.639 54.840 0.115 0.000 0.818 170 L CB 1.791 43.895 42.059 0.075 0.000 1.259 170 L HN 0.721 nan 8.230 nan 0.000 0.418 171 G N 0.694 109.603 108.800 0.182 0.000 3.105 171 G HA2 0.649 4.612 3.960 0.004 0.000 0.277 171 G HA3 0.649 4.612 3.960 0.004 0.000 0.277 171 G C -1.808 173.137 174.900 0.076 0.000 1.375 171 G CA -0.551 44.630 45.100 0.135 0.000 0.962 171 G HN 0.686 nan 8.290 nan 0.000 0.541 172 C N 0.057 119.343 119.300 -0.024 0.000 3.158 172 C HA 0.540 5.003 4.460 0.004 0.000 0.428 172 C C -0.333 174.620 174.990 -0.062 0.000 0.985 172 C CA -0.555 58.462 59.018 -0.001 0.000 1.240 172 C CB 0.120 27.883 27.740 0.039 0.000 1.615 172 C HN 0.860 nan 8.230 nan 0.000 0.570 173 T N 7.353 121.892 114.554 -0.026 0.000 2.794 173 T HA 0.357 4.709 4.350 0.004 0.000 0.296 173 T C 0.735 175.434 174.700 -0.002 0.000 0.949 173 T CA -0.217 61.876 62.100 -0.010 0.000 1.101 173 T CB 0.253 69.146 68.868 0.042 0.000 0.905 173 T HN 0.587 nan 8.240 nan 0.000 0.516 174 I N 3.876 124.430 120.570 -0.026 0.000 2.752 174 I HA 0.152 4.324 4.170 0.004 0.000 0.287 174 I C 0.724 176.828 176.117 -0.021 0.000 1.188 174 I CA 0.362 61.591 61.300 -0.119 0.000 1.427 174 I CB -0.128 37.572 38.000 -0.501 0.000 1.365 174 I HN 0.483 nan 8.210 nan 0.000 0.585 175 K N 5.852 126.237 120.400 -0.024 0.000 2.482 175 K HA 0.542 4.864 4.320 0.004 0.000 0.257 175 K C -2.470 174.142 176.600 0.020 0.000 0.969 175 K CA -1.574 54.731 56.287 0.030 0.000 0.842 175 K CB 1.671 34.197 32.500 0.044 0.000 1.359 175 K HN 0.289 nan 8.250 nan 0.000 0.441 176 P HA 0.124 nan 4.420 nan 0.000 0.270 176 P C 0.299 177.634 177.300 0.059 0.000 1.223 176 P CA -0.141 62.978 63.100 0.032 0.000 0.785 176 P CB 0.871 32.570 31.700 -0.001 0.000 0.923 177 K N 0.146 120.576 120.400 0.050 0.000 2.034 177 K HA -0.099 4.223 4.320 0.004 0.000 0.214 177 K C 0.799 177.456 176.600 0.096 0.000 1.051 177 K CA 1.322 57.656 56.287 0.078 0.000 0.931 177 K CB -0.332 32.196 32.500 0.046 0.000 0.715 177 K HN 0.395 nan 8.250 nan 0.000 0.446 178 L N -2.132 119.071 121.223 -0.034 0.000 2.333 178 L HA 0.427 4.770 4.340 0.004 0.000 0.263 178 L C 0.739 177.274 176.870 -0.558 0.000 1.014 178 L CA -0.336 54.348 54.840 -0.259 0.000 0.820 178 L CB 2.247 44.169 42.059 -0.228 0.000 1.352 178 L HN 0.483 nan 8.230 nan 0.000 0.421 179 G N 1.013 109.015 108.800 -1.329 0.000 2.231 179 G HA2 -0.173 3.789 3.960 0.004 0.000 0.206 179 G HA3 -0.173 3.789 3.960 0.004 0.000 0.206 179 G C -0.188 174.558 174.900 -0.257 0.000 0.996 179 G CA -0.576 44.023 45.100 -0.835 0.000 0.645 179 G HN 0.307 nan 8.290 nan 0.000 0.498 180 L N 2.447 123.663 121.223 -0.011 0.000 2.350 180 L HA 0.560 4.902 4.340 0.004 0.000 0.275 180 L C 1.505 178.576 176.870 0.336 0.000 1.099 180 L CA -0.065 54.896 54.840 0.202 0.000 0.808 180 L CB 1.447 43.700 42.059 0.323 0.000 1.149 180 L HN 0.455 nan 8.230 nan 0.000 0.442 181 S N 1.660 117.496 115.700 0.227 0.000 2.600 181 S HA 0.275 4.747 4.470 0.004 0.000 0.265 181 S C 1.085 175.789 174.600 0.174 0.000 1.325 181 S CA -0.122 58.189 58.200 0.185 0.000 1.002 181 S CB 1.515 64.769 63.200 0.091 0.000 0.921 181 S HN 0.705 nan 8.310 nan 0.000 0.554 182 A N 1.526 124.425 122.820 0.131 0.000 1.883 182 A HA -0.121 4.201 4.320 0.004 0.000 0.217 182 A C 2.114 179.688 177.584 -0.018 0.000 1.186 182 A CA 2.130 54.273 52.037 0.176 0.000 0.624 182 A CB -1.125 18.066 19.000 0.318 0.000 0.822 182 A HN 0.935 nan 8.150 nan 0.000 0.444 183 K N 0.263 120.419 120.400 -0.407 0.000 2.057 183 K HA -0.136 4.186 4.320 0.004 0.000 0.207 183 K C 1.646 178.063 176.600 -0.306 0.000 1.049 183 K CA 1.934 57.709 56.287 -0.852 0.000 0.931 183 K CB -0.320 31.733 32.500 -0.745 0.000 0.714 183 K HN 0.425 nan 8.250 nan 0.000 0.440 184 N N -0.515 118.125 118.700 -0.101 0.000 2.244 184 N HA -0.140 4.602 4.740 0.004 0.000 0.183 184 N C 1.502 177.046 175.510 0.057 0.000 1.016 184 N CA 0.945 53.991 53.050 -0.006 0.000 0.866 184 N CB -0.319 38.188 38.487 0.033 0.000 0.980 184 N HN 0.248 nan 8.380 nan 0.000 0.430 185 Y N 1.228 121.529 120.300 0.002 0.000 2.114 185 Y HA -0.110 4.443 4.550 0.004 0.000 0.284 185 Y C 2.459 178.375 175.900 0.028 0.000 1.143 185 Y CA 1.876 60.004 58.100 0.048 0.000 1.135 185 Y CB -0.669 37.849 38.460 0.095 0.000 0.980 185 Y HN 0.069 nan 8.280 nan 0.000 0.499 186 G N -0.739 108.159 108.800 0.163 0.000 2.422 186 G HA2 -0.270 3.692 3.960 0.004 0.000 0.218 186 G HA3 -0.270 3.692 3.960 0.004 0.000 0.218 186 G C 1.751 176.709 174.900 0.095 0.000 1.140 186 G CA 0.768 45.943 45.100 0.125 0.000 0.775 186 G HN 0.321 nan 8.290 nan 0.000 0.545 187 R N 0.548 121.075 120.500 0.046 0.000 2.080 187 R HA -0.055 4.287 4.340 0.004 0.000 0.236 187 R C 2.852 179.202 176.300 0.083 0.000 1.137 187 R CA 1.740 57.888 56.100 0.079 0.000 0.943 187 R CB -0.470 29.843 30.300 0.020 0.000 0.846 187 R HN 0.261 nan 8.270 nan 0.000 0.431 188 A N 0.182 123.004 122.820 0.003 0.000 1.902 188 A HA -0.111 4.211 4.320 0.004 0.000 0.217 188 A C 2.309 179.871 177.584 -0.036 0.000 1.181 188 A CA 1.680 53.691 52.037 -0.043 0.000 0.623 188 A CB -0.576 18.346 19.000 -0.129 0.000 0.818 188 A HN 0.261 nan 8.150 nan 0.000 0.443 189 V N -1.156 118.746 119.914 -0.020 0.000 2.261 189 V HA -0.285 3.837 4.120 0.004 0.000 0.246 189 V C 2.382 178.523 176.094 0.079 0.000 1.047 189 V CA 2.179 64.497 62.300 0.029 0.000 1.015 189 V CB -1.064 30.765 31.823 0.008 0.000 0.642 189 V HN 0.749 nan 8.190 nan 0.000 0.446 190 Y N 1.499 121.806 120.300 0.013 0.000 2.128 190 Y HA -0.241 4.312 4.550 0.004 0.000 0.284 190 Y C 2.559 178.466 175.900 0.012 0.000 1.154 190 Y CA 2.048 60.162 58.100 0.024 0.000 1.149 190 Y CB -0.393 38.087 38.460 0.033 0.000 0.976 190 Y HN 0.276 nan 8.280 nan 0.000 0.505 191 E N -0.389 119.607 120.200 -0.340 0.000 2.110 191 E HA -0.200 4.152 4.350 0.004 0.000 0.193 191 E C 2.491 178.935 176.600 -0.259 0.000 0.988 191 E CA 1.366 57.516 56.400 -0.416 0.000 0.804 191 E CB -0.885 28.713 29.700 -0.171 0.000 0.745 191 E HN 0.560 nan 8.360 nan 0.000 0.458 192 C N 0.741 119.958 119.300 -0.139 0.000 2.436 192 C HA -0.090 4.372 4.460 0.004 0.000 0.277 192 C C 2.888 177.822 174.990 -0.094 0.000 1.241 192 C CA 0.438 59.404 59.018 -0.086 0.000 1.721 192 C CB -1.163 26.557 27.740 -0.033 0.000 2.043 192 C HN 0.360 nan 8.230 nan 0.000 0.472 193 L N 1.152 122.330 121.223 -0.076 0.000 2.083 193 L HA -0.149 4.193 4.340 0.004 0.000 0.209 193 L C 2.886 179.702 176.870 -0.091 0.000 1.083 193 L CA 1.747 56.556 54.840 -0.051 0.000 0.752 193 L CB -0.733 41.336 42.059 0.016 0.000 0.899 193 L HN 0.483 nan 8.230 nan 0.000 0.433 194 R N 0.453 120.849 120.500 -0.175 0.000 2.237 194 R HA -0.062 4.280 4.340 0.004 0.000 0.219 194 R C 1.820 178.037 176.300 -0.139 0.000 1.080 194 R CA 1.249 57.243 56.100 -0.177 0.000 0.995 194 R CB -0.610 29.474 30.300 -0.360 0.000 0.875 194 R HN 0.255 nan 8.270 nan 0.000 0.462 195 G N -0.586 108.130 108.800 -0.141 0.000 2.985 195 G HA2 0.265 4.227 3.960 0.004 0.000 0.209 195 G HA3 0.265 4.227 3.960 0.004 0.000 0.209 195 G C 0.864 175.712 174.900 -0.087 0.000 1.165 195 G CA 0.228 45.261 45.100 -0.112 0.000 0.776 195 G HN 0.570 nan 8.290 nan 0.000 0.541 196 G N -0.711 108.041 108.800 -0.080 0.000 2.273 196 G HA2 -0.171 3.791 3.960 0.004 0.000 0.162 196 G HA3 -0.171 3.791 3.960 0.004 0.000 0.162 196 G C 0.239 175.095 174.900 -0.073 0.000 1.006 196 G CA -0.386 44.673 45.100 -0.069 0.000 0.704 196 G HN 0.318 nan 8.290 nan 0.000 0.487 197 L N 1.521 122.702 121.223 -0.070 0.000 2.397 197 L HA 0.334 4.676 4.340 0.004 0.000 0.271 197 L C 1.142 177.942 176.870 -0.117 0.000 1.148 197 L CA -0.627 54.175 54.840 -0.063 0.000 0.825 197 L CB 0.637 42.681 42.059 -0.024 0.000 1.117 197 L HN 0.028 nan 8.230 nan 0.000 0.456 198 D N 1.871 122.149 120.400 -0.203 0.000 2.162 198 D HA -0.000 4.642 4.640 0.004 0.000 0.203 198 D C -0.088 175.887 176.300 -0.542 0.000 0.967 198 D CA 1.572 55.300 54.000 -0.454 0.000 0.840 198 D CB 0.251 40.625 40.800 -0.710 0.000 0.972 198 D HN 0.146 nan 8.370 nan 0.000 0.482 199 F N -0.205 119.738 119.950 -0.012 0.000 2.599 199 F HA 0.312 4.842 4.527 0.004 0.000 0.311 199 F C 0.623 176.310 175.800 -0.189 0.000 1.076 199 F CA -1.051 56.893 58.000 -0.093 0.000 0.937 199 F CB 1.760 40.683 39.000 -0.128 0.000 1.282 199 F HN -0.341 nan 8.300 nan 0.000 0.460 203 D N 1.233 121.766 120.400 0.223 0.000 2.400 203 D HA -0.033 4.609 4.640 0.004 0.000 0.238 203 D C 1.576 177.871 176.300 -0.008 0.000 1.157 203 D CA 0.108 54.167 54.000 0.099 0.000 0.889 203 D CB 1.023 41.895 40.800 0.121 0.000 1.199 203 D HN 0.412 nan 8.370 nan 0.000 0.436 204 E N 2.568 122.647 120.200 -0.203 0.000 2.187 204 E HA -0.283 4.069 4.350 0.004 0.000 0.199 204 E C 0.699 177.198 176.600 -0.168 0.000 1.004 204 E CA 1.387 57.551 56.400 -0.393 0.000 0.813 204 E CB -0.397 28.692 29.700 -1.018 0.000 0.736 204 E HN 0.514 nan 8.360 nan 0.000 0.468 205 N N 0.840 119.493 118.700 -0.077 0.000 2.280 205 N HA 0.016 4.759 4.740 0.004 0.000 0.192 205 N C 0.033 175.581 175.510 0.063 0.000 1.109 205 N CA -0.091 52.953 53.050 -0.010 0.000 0.855 205 N CB 0.163 38.654 38.487 0.007 0.000 0.974 205 N HN -0.043 nan 8.380 nan 0.000 0.482 206 V N 1.964 121.929 119.914 0.085 0.000 2.387 206 V HA 0.158 4.280 4.120 0.004 0.000 0.260 206 V C 0.296 176.436 176.094 0.077 0.000 1.054 206 V CA -0.079 62.290 62.300 0.116 0.000 0.967 206 V CB -0.523 31.373 31.823 0.122 0.000 1.036 206 V HN 0.319 nan 8.190 nan 0.000 0.481 207 N N 2.625 121.354 118.700 0.049 0.000 3.039 207 N HA 0.251 4.993 4.740 0.004 0.000 0.188 207 N C -0.173 175.362 175.510 0.042 0.000 1.310 207 N CA -0.330 52.741 53.050 0.036 0.000 1.111 207 N CB 0.573 39.056 38.487 -0.006 0.000 1.311 207 N HN 0.505 nan 8.380 nan 0.000 0.490 208 S N 0.121 115.818 115.700 -0.005 0.000 2.619 208 S HA 0.475 4.947 4.470 0.004 0.000 0.280 208 S C -1.823 172.701 174.600 -0.127 0.000 1.150 208 S CA -0.405 57.794 58.200 -0.002 0.000 0.978 208 S CB 1.312 64.624 63.200 0.186 0.000 1.041 208 S HN 0.268 nan 8.310 nan 0.000 0.485 209 Q N 3.186 122.796 119.800 -0.316 0.000 2.511 209 Q HA 0.455 4.797 4.340 0.004 0.000 0.289 209 Q C -2.141 173.591 176.000 -0.447 0.000 1.021 209 Q CA -1.735 53.812 55.803 -0.426 0.000 0.785 209 Q CB 1.850 30.159 28.738 -0.716 0.000 1.472 209 Q HN 0.278 nan 8.270 nan 0.000 0.411 210 P HA -0.200 nan 4.420 nan 0.000 0.217 210 P C 0.602 177.843 177.300 -0.098 0.000 1.151 210 P CA 1.475 64.508 63.100 -0.112 0.000 0.849 210 P CB 0.029 31.735 31.700 0.011 0.000 0.787 211 F N -2.635 117.327 119.950 0.019 0.000 2.558 211 F HA 0.259 4.788 4.527 0.004 0.000 0.298 211 F C 1.000 176.813 175.800 0.022 0.000 1.119 211 F CA 0.169 58.182 58.000 0.023 0.000 1.451 211 F CB -0.567 38.451 39.000 0.030 0.000 1.091 211 F HN -0.178 nan 8.300 nan 0.000 0.563 212 M N 1.348 120.670 119.600 -0.464 0.000 2.331 212 M HA 0.332 4.814 4.480 0.004 0.000 0.228 212 M C -1.375 174.756 176.300 -0.282 0.000 0.986 212 M CA -0.536 54.627 55.300 -0.228 0.000 0.972 212 M CB 0.999 33.564 32.600 -0.059 0.000 2.359 212 M HN -0.199 nan 8.290 nan 0.000 0.459 213 R N 3.591 123.988 120.500 -0.173 0.000 2.539 213 R HA 0.234 4.576 4.340 0.004 0.000 0.275 213 R C 1.069 177.272 176.300 -0.162 0.000 1.077 213 R CA -0.127 55.870 56.100 -0.172 0.000 1.097 213 R CB 0.498 30.674 30.300 -0.206 0.000 1.018 213 R HN 0.943 nan 8.270 nan 0.000 0.483 214 W N 4.041 125.220 121.300 -0.202 0.000 2.358 214 W HA -0.136 4.526 4.660 0.004 0.000 0.303 214 W C 1.214 177.526 176.519 -0.347 0.000 1.208 214 W CA 0.669 57.857 57.345 -0.262 0.000 1.274 214 W CB -0.510 28.715 29.460 -0.393 0.000 1.138 214 W HN 0.562 nan 8.180 nan 0.000 0.515 215 R N 1.034 120.673 120.500 -1.435 0.000 2.092 215 R HA -0.143 4.199 4.340 0.004 0.000 0.231 215 R C 1.936 177.956 176.300 -0.466 0.000 1.119 215 R CA 2.051 57.382 56.100 -1.281 0.000 0.970 215 R CB -0.426 28.930 30.300 -1.574 0.000 0.864 215 R HN -0.040 nan 8.270 nan 0.000 0.440 216 D N 0.032 120.225 120.400 -0.345 0.000 2.116 216 D HA -0.242 4.400 4.640 0.004 0.000 0.193 216 D C 1.861 178.211 176.300 0.082 0.000 0.998 216 D CA 1.350 55.278 54.000 -0.120 0.000 0.836 216 D CB -0.223 40.565 40.800 -0.020 0.000 0.951 216 D HN 0.277 nan 8.370 nan 0.000 0.449 217 R N -0.310 120.275 120.500 0.142 0.000 2.070 217 R HA -0.146 4.196 4.340 0.004 0.000 0.233 217 R C 2.359 178.871 176.300 0.353 0.000 1.137 217 R CA 1.047 57.310 56.100 0.272 0.000 0.945 217 R CB -0.420 30.004 30.300 0.208 0.000 0.845 217 R HN 0.015 nan 8.270 nan 0.000 0.430 218 F N 0.922 120.915 119.950 0.071 0.000 2.091 218 F HA -0.218 4.311 4.527 0.004 0.000 0.299 218 F C 2.124 177.940 175.800 0.027 0.000 1.103 218 F CA 1.087 59.146 58.000 0.098 0.000 1.228 218 F CB -0.841 38.260 39.000 0.168 0.000 0.984 218 F HN 0.067 nan 8.300 nan 0.000 0.477 219 L N -1.437 119.857 121.223 0.117 0.000 2.017 219 L HA -0.191 4.151 4.340 0.004 0.000 0.208 219 L C 2.334 179.148 176.870 -0.094 0.000 1.073 219 L CA 1.616 56.410 54.840 -0.077 0.000 0.745 219 L CB -1.251 40.642 42.059 -0.276 0.000 0.894 219 L HN -0.033 nan 8.230 nan 0.000 0.432 220 F N -1.346 118.635 119.950 0.051 0.000 2.186 220 F HA -0.162 4.367 4.527 0.004 0.000 0.299 220 F C 2.443 178.268 175.800 0.042 0.000 1.090 220 F CA 0.988 59.013 58.000 0.043 0.000 1.307 220 F CB -1.028 38.007 39.000 0.058 0.000 1.019 220 F HN -0.181 nan 8.300 nan 0.000 0.489 221 V N -0.169 119.870 119.914 0.208 0.000 2.343 221 V HA -0.303 3.819 4.120 0.004 0.000 0.247 221 V C 2.591 178.726 176.094 0.068 0.000 1.051 221 V CA 1.686 64.021 62.300 0.057 0.000 1.036 221 V CB -1.312 30.437 31.823 -0.123 0.000 0.654 221 V HN 0.348 nan 8.190 nan 0.000 0.451 222 A N -0.354 122.512 122.820 0.078 0.000 1.883 222 A HA -0.241 4.081 4.320 0.004 0.000 0.217 222 A C 2.180 179.829 177.584 0.107 0.000 1.186 222 A CA 1.846 53.935 52.037 0.087 0.000 0.624 222 A CB -0.473 18.566 19.000 0.064 0.000 0.822 222 A HN 0.534 nan 8.150 nan 0.000 0.444 223 E N -0.064 120.186 120.200 0.083 0.000 2.085 223 E HA -0.185 4.167 4.350 0.004 0.000 0.194 223 E C 2.359 179.045 176.600 0.144 0.000 0.994 223 E CA 1.351 57.803 56.400 0.087 0.000 0.801 223 E CB -0.688 29.060 29.700 0.081 0.000 0.743 223 E HN 0.602 nan 8.360 nan 0.000 0.453 224 A N 1.261 124.172 122.820 0.151 0.000 1.877 224 A HA -0.141 4.181 4.320 0.004 0.000 0.216 224 A C 2.380 180.091 177.584 0.210 0.000 1.186 224 A CA 1.147 53.291 52.037 0.180 0.000 0.620 224 A CB -0.699 18.410 19.000 0.182 0.000 0.822 224 A HN 0.167 nan 8.150 nan 0.000 0.443 225 I N -1.932 118.745 120.570 0.178 0.000 2.151 225 I HA -0.320 3.852 4.170 0.004 0.000 0.243 225 I C 2.502 178.726 176.117 0.178 0.000 1.080 225 I CA 2.152 63.556 61.300 0.173 0.000 1.339 225 I CB -0.479 37.620 38.000 0.165 0.000 1.039 225 I HN 0.573 nan 8.210 nan 0.000 0.409 226 Y N 1.687 122.030 120.300 0.070 0.000 2.145 226 Y HA -0.318 4.234 4.550 0.004 0.000 0.286 226 Y C 2.691 178.622 175.900 0.050 0.000 1.145 226 Y CA 1.985 60.115 58.100 0.051 0.000 1.148 226 Y CB -0.153 38.327 38.460 0.033 0.000 0.981 226 Y HN -0.029 nan 8.280 nan 0.000 0.507 227 K N 0.073 120.618 120.400 0.241 0.000 2.026 227 K HA -0.193 4.129 4.320 0.004 0.000 0.208 227 K C 2.214 178.902 176.600 0.146 0.000 1.048 227 K CA 1.282 57.640 56.287 0.118 0.000 0.929 227 K CB -0.420 32.045 32.500 -0.058 0.000 0.713 227 K HN 0.415 nan 8.250 nan 0.000 0.439 228 A N 0.981 123.951 122.820 0.250 0.000 1.930 228 A HA -0.215 4.107 4.320 0.004 0.000 0.217 228 A C 2.063 179.683 177.584 0.060 0.000 1.175 228 A CA 1.578 53.744 52.037 0.216 0.000 0.627 228 A CB -0.552 18.555 19.000 0.179 0.000 0.815 228 A HN 0.559 nan 8.150 nan 0.000 0.443 229 Q N -0.459 119.343 119.800 0.004 0.000 2.084 229 Q HA -0.111 4.231 4.340 0.004 0.000 0.202 229 Q C 2.147 178.085 176.000 -0.104 0.000 0.978 229 Q CA 1.637 57.404 55.803 -0.061 0.000 0.844 229 Q CB -0.346 28.343 28.738 -0.082 0.000 0.898 229 Q HN 0.587 nan 8.270 nan 0.000 0.426 230 A N 0.732 123.447 122.820 -0.176 0.000 1.898 230 A HA -0.229 4.093 4.320 0.004 0.000 0.216 230 A C 1.905 179.452 177.584 -0.061 0.000 1.181 230 A CA 1.588 53.522 52.037 -0.171 0.000 0.620 230 A CB -0.661 18.180 19.000 -0.265 0.000 0.819 230 A HN 0.639 nan 8.150 nan 0.000 0.442 231 E N -0.260 119.938 120.200 -0.004 0.000 2.072 231 E HA -0.174 4.178 4.350 0.004 0.000 0.191 231 E C 2.016 178.622 176.600 0.011 0.000 0.985 231 E CA 1.882 58.302 56.400 0.034 0.000 0.801 231 E CB -0.123 29.645 29.700 0.115 0.000 0.750 231 E HN 0.710 nan 8.360 nan 0.000 0.452 232 T N -3.608 110.946 114.554 -0.001 0.000 3.035 232 T HA 0.205 4.558 4.350 0.004 0.000 0.259 232 T C 1.576 176.263 174.700 -0.022 0.000 1.078 232 T CA 0.672 62.764 62.100 -0.014 0.000 1.132 232 T CB 0.277 69.130 68.868 -0.025 0.000 0.900 232 T HN 0.363 nan 8.240 nan 0.000 0.480 233 G N 1.201 109.982 108.800 -0.031 0.000 2.148 233 G HA2 -0.213 3.749 3.960 0.004 0.000 0.254 233 G HA3 -0.213 3.749 3.960 0.004 0.000 0.254 233 G C -0.275 174.604 174.900 -0.036 0.000 0.981 233 G CA 0.234 45.313 45.100 -0.034 0.000 0.670 233 G HN 0.674 nan 8.290 nan 0.000 0.528 234 E N -0.659 119.515 120.200 -0.044 0.000 2.227 234 E HA 0.525 4.877 4.350 0.004 0.000 0.268 234 E C 0.099 176.661 176.600 -0.062 0.000 0.907 234 E CA -1.095 55.273 56.400 -0.054 0.000 0.786 234 E CB 2.574 32.237 29.700 -0.062 0.000 1.191 234 E HN 0.054 nan 8.360 nan 0.000 0.411 235 V N 3.709 123.582 119.914 -0.069 0.000 2.529 235 V HA 0.012 4.134 4.120 0.004 0.000 0.292 235 V C 0.237 176.280 176.094 -0.085 0.000 1.028 235 V CA 0.434 62.697 62.300 -0.062 0.000 1.074 235 V CB 0.065 31.852 31.823 -0.059 0.000 0.958 235 V HN 0.493 nan 8.190 nan 0.000 0.481 236 K N 3.109 123.488 120.400 -0.035 0.000 2.340 236 K HA 0.845 5.168 4.320 0.004 0.000 0.244 236 K C 0.049 176.705 176.600 0.094 0.000 0.973 236 K CA -0.428 55.848 56.287 -0.019 0.000 0.828 236 K CB 2.381 34.893 32.500 0.019 0.000 1.226 236 K HN 0.831 nan 8.250 nan 0.000 0.437 237 G N 0.021 108.941 108.800 0.201 0.000 2.684 237 G HA2 0.412 4.374 3.960 0.004 0.000 0.290 237 G HA3 0.412 4.374 3.960 0.004 0.000 0.290 237 G C -1.926 173.225 174.900 0.417 0.000 1.425 237 G CA -0.263 45.069 45.100 0.387 0.000 0.822 237 G HN 0.555 nan 8.290 nan 0.000 0.482 238 H N 0.163 119.357 119.070 0.207 0.000 2.966 238 H HA 0.322 4.880 4.556 0.004 0.000 0.347 238 H C -1.263 174.109 175.328 0.074 0.000 1.048 238 H CA -0.612 55.475 56.048 0.065 0.000 1.295 238 H CB 1.354 31.151 29.762 0.058 0.000 1.744 238 H HN 0.391 nan 8.280 nan 0.000 0.513 239 Y N 5.485 125.560 120.300 -0.376 0.000 2.674 239 Y HA 0.148 4.700 4.550 0.004 0.000 0.354 239 Y C 0.726 176.540 175.900 -0.144 0.000 1.089 239 Y CA -0.701 57.240 58.100 -0.266 0.000 1.444 239 Y CB -0.588 37.666 38.460 -0.344 0.000 1.187 239 Y HN 0.312 nan 8.280 nan 0.000 0.523 240 L N 3.819 125.089 121.223 0.079 0.000 2.360 240 L HA 0.148 4.490 4.340 0.004 0.000 0.276 240 L C 0.627 177.502 176.870 0.008 0.000 1.121 240 L CA 0.027 54.807 54.840 -0.101 0.000 0.845 240 L CB 0.386 42.022 42.059 -0.706 0.000 1.143 240 L HN 0.640 nan 8.230 nan 0.000 0.452 241 N N 1.873 120.663 118.700 0.151 0.000 2.420 241 N HA 0.185 4.927 4.740 0.004 0.000 0.262 241 N C 0.571 176.226 175.510 0.243 0.000 1.144 241 N CA -0.089 53.077 53.050 0.193 0.000 0.952 241 N CB 1.101 39.689 38.487 0.168 0.000 1.081 241 N HN 0.765 nan 8.380 nan 0.000 0.480 242 A N 2.661 125.581 122.820 0.166 0.000 2.238 242 A HA 0.072 4.394 4.320 0.004 0.000 0.210 242 A C 0.709 178.321 177.584 0.047 0.000 1.179 242 A CA 0.003 52.083 52.037 0.071 0.000 0.827 242 A CB 0.037 19.043 19.000 0.010 0.000 0.856 242 A HN 0.591 nan 8.150 nan 0.000 0.488 243 T N 1.835 116.476 114.554 0.145 0.000 2.905 243 T HA 0.416 4.768 4.350 0.004 0.000 0.299 243 T C 0.218 174.918 174.700 -0.001 0.000 1.024 243 T CA 1.000 63.177 62.100 0.128 0.000 1.151 243 T CB 0.480 69.364 68.868 0.026 0.000 0.987 243 T HN 0.754 nan 8.240 nan 0.000 0.535 244 A N 2.482 125.295 122.820 -0.011 0.000 2.588 244 A HA 0.796 5.118 4.320 0.004 0.000 0.290 244 A C 1.275 178.828 177.584 -0.050 0.000 1.136 244 A CA -0.289 51.702 52.037 -0.077 0.000 0.681 244 A CB 0.647 19.550 19.000 -0.160 0.000 1.282 244 A HN 0.755 nan 8.150 nan 0.000 0.421 245 G N -0.722 108.041 108.800 -0.061 0.000 2.448 245 G HA2 0.343 4.305 3.960 0.004 0.000 0.218 245 G HA3 0.343 4.305 3.960 0.004 0.000 0.218 245 G C 0.680 175.556 174.900 -0.040 0.000 1.135 245 G CA 1.816 46.890 45.100 -0.044 0.000 0.784 245 G HN 1.666 nan 8.290 nan 0.000 0.543 246 T N -4.385 110.136 114.554 -0.054 0.000 2.896 246 T HA 0.292 4.644 4.350 0.004 0.000 0.297 246 T C 0.891 175.550 174.700 -0.068 0.000 1.108 246 T CA -0.227 61.843 62.100 -0.050 0.000 1.004 246 T CB 1.350 70.189 68.868 -0.049 0.000 1.159 246 T HN -0.078 nan 8.240 nan 0.000 0.499 247 C N 0.789 120.053 119.300 -0.060 0.000 2.413 247 C HA -0.043 4.419 4.460 0.004 0.000 0.277 247 C C 2.615 177.541 174.990 -0.107 0.000 1.265 247 C CA 1.093 60.063 59.018 -0.080 0.000 1.752 247 C CB -1.339 26.366 27.740 -0.059 0.000 1.998 247 C HN 1.018 nan 8.230 nan 0.000 0.489 248 E N 0.692 120.838 120.200 -0.090 0.000 2.072 248 E HA -0.136 4.216 4.350 0.004 0.000 0.191 248 E C 2.249 178.768 176.600 -0.134 0.000 0.985 248 E CA 0.877 57.219 56.400 -0.096 0.000 0.801 248 E CB -0.279 29.382 29.700 -0.065 0.000 0.750 248 E HN 0.501 nan 8.360 nan 0.000 0.452 249 E N 0.192 120.306 120.200 -0.143 0.000 2.072 249 E HA -0.151 4.201 4.350 0.004 0.000 0.191 249 E C 1.987 178.402 176.600 -0.308 0.000 0.985 249 E CA 0.755 57.026 56.400 -0.215 0.000 0.801 249 E CB -0.266 29.319 29.700 -0.192 0.000 0.750 249 E HN 0.315 nan 8.360 nan 0.000 0.452 250 M N -0.293 119.164 119.600 -0.238 0.000 2.080 250 M HA -0.195 4.287 4.480 0.004 0.000 0.260 250 M C 1.904 178.028 176.300 -0.292 0.000 1.068 250 M CA 1.410 56.562 55.300 -0.246 0.000 1.109 250 M CB -0.015 32.475 32.600 -0.185 0.000 1.342 250 M HN 0.033 nan 8.290 nan 0.000 0.405 251 M N -0.004 119.429 119.600 -0.279 0.000 2.175 251 M HA -0.173 4.309 4.480 0.004 0.000 0.264 251 M C 2.002 178.107 176.300 -0.325 0.000 1.063 251 M CA 1.616 56.708 55.300 -0.346 0.000 1.119 251 M CB -1.200 31.230 32.600 -0.284 0.000 1.377 251 M HN 0.281 nan 8.290 nan 0.000 0.415 252 K N 0.061 120.302 120.400 -0.265 0.000 2.044 252 K HA -0.160 4.162 4.320 0.004 0.000 0.210 252 K C 2.135 178.566 176.600 -0.281 0.000 1.049 252 K CA 1.517 57.680 56.287 -0.207 0.000 0.927 252 K CB 0.028 32.425 32.500 -0.173 0.000 0.713 252 K HN 0.262 nan 8.250 nan 0.000 0.443 253 R N -0.464 119.705 120.500 -0.550 0.000 2.092 253 R HA -0.049 4.293 4.340 0.004 0.000 0.231 253 R C 2.330 178.623 176.300 -0.012 0.000 1.119 253 R CA 1.123 56.859 56.100 -0.607 0.000 0.970 253 R CB -0.247 29.575 30.300 -0.796 0.000 0.864 253 R HN 0.181 nan 8.270 nan 0.000 0.440 254 A N 1.150 123.897 122.820 -0.122 0.000 1.902 254 A HA -0.033 4.289 4.320 0.004 0.000 0.217 254 A C 1.404 179.002 177.584 0.024 0.000 1.181 254 A CA 0.778 52.778 52.037 -0.062 0.000 0.623 254 A CB -0.443 18.376 19.000 -0.302 0.000 0.818 254 A HN 0.047 nan 8.150 nan 0.000 0.443 258 K N 0.375 120.903 120.400 0.213 0.000 2.026 258 K HA -0.208 4.115 4.320 0.004 0.000 0.208 258 K C 1.652 178.338 176.600 0.143 0.000 1.048 258 K CA 2.072 58.467 56.287 0.181 0.000 0.929 258 K CB -0.081 32.560 32.500 0.235 0.000 0.713 258 K HN 0.316 nan 8.250 nan 0.000 0.439 259 E N 0.947 121.237 120.200 0.151 0.000 2.118 259 E HA -0.122 4.230 4.350 0.004 0.000 0.195 259 E C 1.892 178.551 176.600 0.098 0.000 0.992 259 E CA 1.088 57.557 56.400 0.114 0.000 0.804 259 E CB -0.131 29.636 29.700 0.112 0.000 0.741 259 E HN 0.351 nan 8.360 nan 0.000 0.458 260 L N -1.426 119.868 121.223 0.120 0.000 2.465 260 L HA 0.072 4.414 4.340 0.004 0.000 0.224 260 L C 1.568 178.491 176.870 0.089 0.000 1.145 260 L CA 0.556 55.454 54.840 0.098 0.000 0.834 260 L CB -0.278 41.854 42.059 0.122 0.000 0.944 260 L HN 0.406 nan 8.230 nan 0.000 0.451 261 G N 0.439 109.295 108.800 0.094 0.000 2.148 261 G HA2 -0.273 3.689 3.960 0.004 0.000 0.254 261 G HA3 -0.273 3.689 3.960 0.004 0.000 0.254 261 G C 0.419 175.375 174.900 0.094 0.000 0.981 261 G CA 0.255 45.407 45.100 0.087 0.000 0.670 261 G HN 0.298 nan 8.290 nan 0.000 0.528 262 V N -1.308 118.665 119.914 0.099 0.000 2.637 262 V HA 0.599 4.721 4.120 0.004 0.000 0.296 262 V C 0.017 176.167 176.094 0.093 0.000 1.046 262 V CA -0.713 61.648 62.300 0.101 0.000 1.066 262 V CB 1.197 33.073 31.823 0.088 0.000 0.968 262 V HN 0.101 nan 8.190 nan 0.000 0.483 263 P HA 0.219 nan 4.420 nan 0.000 0.236 263 P C 0.143 177.476 177.300 0.055 0.000 1.177 263 P CA 0.695 63.841 63.100 0.078 0.000 0.773 263 P CB 0.431 32.193 31.700 0.104 0.000 0.878 264 I N -0.158 120.454 120.570 0.070 0.000 2.692 264 I HA 0.376 4.548 4.170 0.004 0.000 0.293 264 I C -1.101 175.030 176.117 0.022 0.000 1.200 264 I CA -1.606 59.697 61.300 0.005 0.000 1.036 264 I CB 2.301 40.267 38.000 -0.056 0.000 1.258 264 I HN -0.258 nan 8.210 nan 0.000 0.421 265 I N 4.399 124.960 120.570 -0.016 0.000 3.170 265 I HA 0.684 4.856 4.170 0.004 0.000 0.312 265 I C -0.839 175.279 176.117 0.003 0.000 1.085 265 I CA -0.991 60.319 61.300 0.017 0.000 0.999 265 I CB 2.157 40.184 38.000 0.044 0.000 1.233 265 I HN 0.691 nan 8.210 nan 0.000 0.467 266 M N 1.373 121.023 119.600 0.085 0.000 2.690 266 M HA 0.648 5.130 4.480 0.004 0.000 0.302 266 M C -1.469 174.948 176.300 0.195 0.000 1.234 266 M CA -0.566 54.820 55.300 0.143 0.000 0.853 266 M CB 2.211 34.971 32.600 0.267 0.000 1.748 266 M HN 0.780 nan 8.290 nan 0.000 0.469 267 H N -0.349 118.758 119.070 0.062 0.000 2.894 267 H HA 0.447 5.005 4.556 0.004 0.000 0.367 267 H C -1.958 173.419 175.328 0.081 0.000 1.144 267 H CA -0.560 55.515 56.048 0.044 0.000 1.180 267 H CB 1.785 31.555 29.762 0.013 0.000 1.758 267 H HN 0.753 nan 8.280 nan 0.000 0.541 268 D N 4.969 125.104 120.400 -0.442 0.000 2.422 268 D HA 0.001 4.643 4.640 0.004 0.000 0.227 268 D C 0.767 176.754 176.300 -0.521 0.000 1.190 268 D CA -0.164 53.648 54.000 -0.314 0.000 0.905 268 D CB -0.081 40.582 40.800 -0.229 0.000 1.034 268 D HN 0.624 nan 8.370 nan 0.000 0.507 269 Y N 1.104 121.139 120.300 -0.441 0.000 2.352 269 Y HA -0.060 4.492 4.550 0.003 0.000 0.292 269 Y C 1.343 176.966 175.900 -0.462 0.000 1.136 269 Y CA 0.854 58.714 58.100 -0.400 0.000 1.227 269 Y CB -0.458 37.855 38.460 -0.246 0.000 0.991 269 Y HN 0.229 nan 8.280 nan 0.000 0.545 270 L N 0.376 121.089 121.223 -0.849 0.000 2.168 270 L HA -0.047 4.295 4.340 0.004 0.000 0.203 270 L C 2.651 179.271 176.870 -0.416 0.000 1.078 270 L CA 1.464 55.837 54.840 -0.777 0.000 0.780 270 L CB -0.791 40.827 42.059 -0.734 0.000 0.939 270 L HN 0.403 nan 8.230 nan 0.000 0.451 271 T N -3.285 111.083 114.554 -0.310 0.000 2.942 271 T HA -0.022 4.330 4.350 0.004 0.000 0.265 271 T C 1.878 176.474 174.700 -0.174 0.000 1.062 271 T CA 0.872 62.851 62.100 -0.202 0.000 1.139 271 T CB -0.539 68.236 68.868 -0.155 0.000 0.883 271 T HN 0.327 nan 8.240 nan 0.000 0.468 272 G N 1.377 110.043 108.800 -0.224 0.000 2.395 272 G HA2 0.433 4.395 3.960 0.004 0.000 0.214 272 G HA3 0.433 4.395 3.960 0.004 0.000 0.214 272 G C 0.856 175.730 174.900 -0.043 0.000 1.177 272 G CA 0.217 45.262 45.100 -0.093 0.000 0.794 272 G HN 1.251 nan 8.290 nan 0.000 0.532 273 G N -1.926 106.791 108.800 -0.138 0.000 2.617 273 G HA2 -0.012 3.950 3.960 0.004 0.000 0.686 273 G HA3 -0.012 3.950 3.960 0.004 0.000 0.686 273 G C 0.118 174.974 174.900 -0.073 0.000 1.214 273 G CA -0.180 44.825 45.100 -0.159 0.000 0.796 273 G HN 0.082 nan 8.290 nan 0.000 0.654 274 F N 0.676 120.634 119.950 0.013 0.000 2.171 274 F HA -0.027 4.502 4.527 0.004 0.000 0.300 274 F C 3.097 178.920 175.800 0.038 0.000 1.090 274 F CA 2.346 60.361 58.000 0.024 0.000 1.293 274 F CB -0.585 38.374 39.000 -0.069 0.000 1.013 274 F HN 0.558 nan 8.300 nan 0.000 0.486 275 T N -0.266 114.406 114.554 0.197 0.000 2.708 275 T HA -0.166 4.186 4.350 0.004 0.000 0.266 275 T C 2.321 177.067 174.700 0.077 0.000 1.037 275 T CA 1.403 63.574 62.100 0.118 0.000 1.146 275 T CB -0.681 68.237 68.868 0.083 0.000 0.865 275 T HN 0.274 nan 8.240 nan 0.000 0.435 276 A N 2.064 124.924 122.820 0.066 0.000 1.902 276 A HA -0.155 4.167 4.320 0.004 0.000 0.217 276 A C 2.268 179.833 177.584 -0.032 0.000 1.181 276 A CA 1.663 53.707 52.037 0.012 0.000 0.623 276 A CB -0.826 18.196 19.000 0.038 0.000 0.818 276 A HN 0.531 nan 8.150 nan 0.000 0.443 277 N N -0.513 118.246 118.700 0.098 0.000 2.120 277 N HA -0.146 4.596 4.740 0.004 0.000 0.188 277 N C 1.636 177.175 175.510 0.048 0.000 1.024 277 N CA 2.067 55.173 53.050 0.094 0.000 0.852 277 N CB -0.194 38.468 38.487 0.291 0.000 1.003 277 N HN 0.443 nan 8.380 nan 0.000 0.424 278 T N 0.064 114.676 114.554 0.096 0.000 2.746 278 T HA -0.054 4.298 4.350 0.004 0.000 0.267 278 T C 2.128 176.845 174.700 0.028 0.000 1.039 278 T CA 1.196 63.341 62.100 0.075 0.000 1.142 278 T CB -0.299 68.630 68.868 0.102 0.000 0.866 278 T HN 0.200 nan 8.240 nan 0.000 0.444 279 S N 1.252 116.958 115.700 0.009 0.000 2.359 279 S HA -0.070 4.403 4.470 0.004 0.000 0.224 279 S C 1.937 176.535 174.600 -0.004 0.000 1.035 279 S CA 0.859 59.057 58.200 -0.003 0.000 1.018 279 S CB -0.522 62.663 63.200 -0.026 0.000 0.876 279 S HN 0.254 nan 8.310 nan 0.000 0.448 280 L N 1.700 122.881 121.223 -0.070 0.000 2.046 280 L HA -0.006 4.337 4.340 0.004 0.000 0.208 280 L C 2.337 179.216 176.870 0.016 0.000 1.077 280 L CA 1.868 56.662 54.840 -0.077 0.000 0.747 280 L CB -1.026 40.874 42.059 -0.265 0.000 0.896 280 L HN 0.256 nan 8.230 nan 0.000 0.432 281 A N -0.490 122.325 122.820 -0.009 0.000 1.902 281 A HA -0.170 4.152 4.320 0.004 0.000 0.217 281 A C 2.274 179.851 177.584 -0.012 0.000 1.181 281 A CA 1.983 54.013 52.037 -0.012 0.000 0.623 281 A CB -0.807 18.181 19.000 -0.021 0.000 0.818 281 A HN 0.490 nan 8.150 nan 0.000 0.443 282 I N -2.071 118.504 120.570 0.007 0.000 2.226 282 I HA -0.257 3.915 4.170 0.004 0.000 0.245 282 I C 2.447 178.569 176.117 0.009 0.000 1.100 282 I CA 1.684 62.983 61.300 -0.003 0.000 1.374 282 I CB -0.378 37.627 38.000 0.008 0.000 1.057 282 I HN 0.546 nan 8.210 nan 0.000 0.413 283 Y N 0.931 121.204 120.300 -0.046 0.000 2.181 283 Y HA -0.328 4.224 4.550 0.004 0.000 0.288 283 Y C 2.694 178.581 175.900 -0.022 0.000 1.146 283 Y CA 1.657 59.737 58.100 -0.033 0.000 1.164 283 Y CB -0.386 38.051 38.460 -0.038 0.000 0.982 283 Y HN 0.189 nan 8.280 nan 0.000 0.515 284 C N 0.086 119.418 119.300 0.054 0.000 2.440 284 C HA -0.107 4.355 4.460 0.004 0.000 0.278 284 C C 2.730 177.676 174.990 -0.074 0.000 1.295 284 C CA 1.298 60.325 59.018 0.015 0.000 1.738 284 C CB -1.189 26.593 27.740 0.069 0.000 1.987 284 C HN 0.572 nan 8.230 nan 0.000 0.492 285 R N 1.903 122.311 120.500 -0.153 0.000 2.073 285 R HA -0.106 4.236 4.340 0.004 0.000 0.234 285 R C 1.420 177.628 176.300 -0.154 0.000 1.134 285 R CA 2.030 57.996 56.100 -0.224 0.000 0.952 285 R CB -0.836 29.349 30.300 -0.191 0.000 0.850 285 R HN 0.422 nan 8.270 nan 0.000 0.433 286 D N -0.399 119.896 120.400 -0.176 0.000 2.312 286 D HA -0.038 4.604 4.640 0.004 0.000 0.211 286 D C 0.383 176.547 176.300 -0.226 0.000 0.964 286 D CA 0.831 54.721 54.000 -0.183 0.000 0.877 286 D CB 0.028 40.711 40.800 -0.196 0.000 0.924 286 D HN 0.360 nan 8.370 nan 0.000 0.515 287 N N -0.791 117.739 118.700 -0.283 0.000 2.160 287 N HA 0.121 4.863 4.740 0.004 0.000 0.226 287 N C 0.837 176.307 175.510 -0.067 0.000 1.256 287 N CA 0.345 53.252 53.050 -0.239 0.000 0.890 287 N CB 1.900 40.097 38.487 -0.483 0.000 1.116 287 N HN 0.062 nan 8.380 nan 0.000 0.517 288 G N 1.702 110.526 108.800 0.039 0.000 2.198 288 G HA2 -0.274 3.689 3.960 0.004 0.000 0.260 288 G HA3 -0.274 3.689 3.960 0.004 0.000 0.260 288 G C -0.038 174.918 174.900 0.092 0.000 1.025 288 G CA 0.071 45.268 45.100 0.160 0.000 0.769 288 G HN 0.267 nan 8.290 nan 0.000 0.507 289 L N 0.169 121.478 121.223 0.143 0.000 2.331 289 L HA 0.439 4.781 4.340 0.004 0.000 0.278 289 L C 1.238 178.184 176.870 0.127 0.000 1.106 289 L CA -0.785 54.116 54.840 0.101 0.000 0.824 289 L CB 0.898 43.029 42.059 0.119 0.000 1.142 289 L HN 0.090 nan 8.230 nan 0.000 0.443 290 L N 4.209 125.417 121.223 -0.025 0.000 2.426 290 L HA 0.200 4.542 4.340 0.004 0.000 0.271 290 L C -0.320 176.490 176.870 -0.101 0.000 1.169 290 L CA -0.239 54.563 54.840 -0.064 0.000 0.836 290 L CB 0.918 42.873 42.059 -0.172 0.000 1.112 290 L HN 0.393 nan 8.230 nan 0.000 0.465 291 L N 3.077 124.215 121.223 -0.142 0.000 2.345 291 L HA 0.342 4.684 4.340 0.004 0.000 0.274 291 L C -0.546 176.133 176.870 -0.319 0.000 0.999 291 L CA -0.256 54.486 54.840 -0.164 0.000 0.849 291 L CB 1.010 43.029 42.059 -0.068 0.000 1.220 291 L HN 0.463 nan 8.230 nan 0.000 0.422 292 H N 5.412 124.172 119.070 -0.517 0.000 2.620 292 H HA 0.541 5.099 4.556 0.004 0.000 0.313 292 H C -0.816 174.398 175.328 -0.190 0.000 1.075 292 H CA -0.407 55.298 56.048 -0.572 0.000 1.397 292 H CB 0.721 29.839 29.762 -1.073 0.000 1.446 292 H HN 0.510 nan 8.280 nan 0.000 0.493 293 I N 5.899 126.116 120.570 -0.588 0.000 2.339 293 I HA 0.103 4.275 4.170 0.004 0.000 0.290 293 I C 0.162 176.114 176.117 -0.276 0.000 0.994 293 I CA -0.428 60.691 61.300 -0.302 0.000 1.191 293 I CB 0.845 38.668 38.000 -0.296 0.000 1.343 293 I HN 0.722 nan 8.210 nan 0.000 0.458 294 H N 7.528 126.518 119.070 -0.132 0.000 2.502 294 H HA 0.274 4.833 4.556 0.004 0.000 0.327 294 H C 0.502 175.795 175.328 -0.059 0.000 1.099 294 H CA -0.278 55.656 56.048 -0.190 0.000 1.323 294 H CB 1.380 31.064 29.762 -0.130 0.000 1.450 294 H HN 0.580 nan 8.280 nan 0.000 0.502 295 R N 3.169 123.438 120.500 -0.386 0.000 2.480 295 R HA 0.377 4.719 4.340 0.004 0.000 0.277 295 R C 0.185 176.497 176.300 0.019 0.000 1.008 295 R CA -0.368 55.718 56.100 -0.024 0.000 1.090 295 R CB -0.008 30.265 30.300 -0.046 0.000 1.234 295 R HN 0.398 nan 8.270 nan 0.000 0.549 296 A N 1.683 124.625 122.820 0.202 0.000 2.615 296 A HA -0.049 4.273 4.320 0.004 0.000 0.240 296 A C 0.970 178.556 177.584 0.002 0.000 1.003 296 A CA 1.230 53.372 52.037 0.174 0.000 0.778 296 A CB -0.300 18.775 19.000 0.124 0.000 0.907 296 A HN 0.872 nan 8.150 nan 0.000 0.507 297 M N 0.279 119.866 119.600 -0.021 0.000 3.007 297 M HA -0.315 4.167 4.480 0.004 0.000 0.210 297 M C 1.044 177.282 176.300 -0.104 0.000 0.585 297 M CA 1.969 57.217 55.300 -0.087 0.000 0.804 297 M CB -1.998 30.535 32.600 -0.112 0.000 2.870 297 M HN 1.293 nan 8.290 nan 0.000 0.297 298 H N -0.732 118.273 119.070 -0.109 0.000 2.352 298 H HA 0.181 4.739 4.556 0.003 0.000 0.299 298 H C 1.740 177.035 175.328 -0.054 0.000 1.097 298 H CA 2.129 58.140 56.048 -0.062 0.000 1.311 298 H CB -0.583 29.178 29.762 -0.002 0.000 1.377 298 H HN 0.493 nan 8.280 nan 0.000 0.504 299 A N 1.150 123.383 122.820 -0.978 0.000 2.121 299 A HA -0.033 4.289 4.320 0.004 0.000 0.218 299 A C 2.539 179.962 177.584 -0.268 0.000 1.154 299 A CA 1.131 52.788 52.037 -0.634 0.000 0.679 299 A CB -0.812 17.817 19.000 -0.618 0.000 0.795 299 A HN 0.369 nan 8.150 nan 0.000 0.458 300 V N -0.206 119.587 119.914 -0.201 0.000 2.392 300 V HA -0.280 3.842 4.120 0.004 0.000 0.249 300 V C 2.264 178.322 176.094 -0.059 0.000 1.059 300 V CA 2.306 64.544 62.300 -0.104 0.000 1.051 300 V CB -0.517 31.256 31.823 -0.084 0.000 0.658 300 V HN 0.624 nan 8.190 nan 0.000 0.455 301 I N 0.448 120.983 120.570 -0.058 0.000 2.731 301 I HA -0.031 4.141 4.170 0.004 0.000 0.260 301 I C 1.750 177.868 176.117 0.001 0.000 1.138 301 I CA 1.165 62.456 61.300 -0.016 0.000 1.461 301 I CB -0.095 37.904 38.000 -0.001 0.000 1.128 301 I HN 0.472 nan 8.210 nan 0.000 0.438 302 D N -0.578 119.810 120.400 -0.020 0.000 2.433 302 D HA -0.033 4.609 4.640 0.004 0.000 0.211 302 D C 1.882 178.157 176.300 -0.042 0.000 1.114 302 D CA -0.009 53.984 54.000 -0.011 0.000 0.837 302 D CB -0.001 40.831 40.800 0.054 0.000 0.984 302 D HN -0.093 nan 8.370 nan 0.000 0.505 303 R N 0.277 120.747 120.500 -0.049 0.000 2.066 303 R HA 0.040 4.383 4.340 0.004 0.000 0.232 303 R C 0.455 176.766 176.300 0.018 0.000 1.131 303 R CA 1.215 57.293 56.100 -0.036 0.000 0.955 303 R CB -0.172 30.091 30.300 -0.062 0.000 0.851 303 R HN 0.083 nan 8.270 nan 0.000 0.432 304 Q N 0.287 120.114 119.800 0.045 0.000 2.259 304 Q HA 0.098 4.440 4.340 0.004 0.000 0.249 304 Q C 0.356 176.420 176.000 0.106 0.000 0.914 304 Q CA -0.024 55.824 55.803 0.075 0.000 0.904 304 Q CB 1.355 30.145 28.738 0.087 0.000 1.213 304 Q HN 0.220 nan 8.270 nan 0.000 0.428 305 R N 2.051 122.615 120.500 0.107 0.000 2.115 305 R HA -0.129 4.213 4.340 0.004 0.000 0.230 305 R C 1.290 177.663 176.300 0.122 0.000 1.111 305 R CA 1.600 57.773 56.100 0.122 0.000 0.976 305 R CB 0.305 30.668 30.300 0.104 0.000 0.870 305 R HN 0.651 nan 8.270 nan 0.000 0.445 306 N N -1.251 117.525 118.700 0.126 0.000 2.405 306 N HA -0.098 4.645 4.740 0.004 0.000 0.175 306 N C -0.301 175.332 175.510 0.204 0.000 1.051 306 N CA 0.639 53.771 53.050 0.136 0.000 0.899 306 N CB 0.124 38.681 38.487 0.116 0.000 1.000 306 N HN 0.238 nan 8.380 nan 0.000 0.451 307 H N -1.356 117.780 119.070 0.110 0.000 2.954 307 H HA 0.575 5.133 4.556 0.003 0.000 0.361 307 H C 0.123 175.552 175.328 0.170 0.000 1.122 307 H CA 0.409 56.553 56.048 0.159 0.000 1.217 307 H CB 1.516 31.359 29.762 0.134 0.000 1.776 307 H HN 0.332 nan 8.280 nan 0.000 0.533 308 G N 2.546 111.288 108.800 -0.096 0.000 2.250 308 G HA2 -0.027 3.935 3.960 0.004 0.000 0.196 308 G HA3 -0.027 3.935 3.960 0.004 0.000 0.196 308 G C -1.501 173.404 174.900 0.008 0.000 1.308 308 G CA -0.292 44.787 45.100 -0.035 0.000 1.207 308 G HN 0.650 nan 8.290 nan 0.000 0.505 309 I N 0.922 121.485 120.570 -0.011 0.000 2.499 309 I HA 0.332 4.504 4.170 0.004 0.000 0.288 309 I C 0.153 176.311 176.117 0.067 0.000 1.048 309 I CA -0.876 60.427 61.300 0.005 0.000 1.062 309 I CB 2.007 39.965 38.000 -0.071 0.000 1.238 309 I HN 0.659 nan 8.210 nan 0.000 0.426 310 H N 4.874 123.960 119.070 0.027 0.000 2.897 310 H HA -0.035 4.523 4.556 0.004 0.000 0.347 310 H C 0.586 175.972 175.328 0.097 0.000 1.068 310 H CA 0.797 56.894 56.048 0.082 0.000 1.426 310 H CB 0.925 30.729 29.762 0.071 0.000 1.410 310 H HN 0.645 nan 8.280 nan 0.000 0.597 311 F N 5.557 125.307 119.950 -0.334 0.000 2.184 311 F HA -0.272 4.257 4.527 0.004 0.000 0.301 311 F C 2.610 178.355 175.800 -0.091 0.000 1.076 311 F CA 1.997 59.866 58.000 -0.219 0.000 1.295 311 F CB -0.118 38.600 39.000 -0.470 0.000 1.026 311 F HN 0.692 nan 8.300 nan 0.000 0.494 312 R N -0.392 120.195 120.500 0.145 0.000 2.127 312 R HA -0.118 4.224 4.340 0.004 0.000 0.238 312 R C 1.805 178.074 176.300 -0.052 0.000 1.134 312 R CA 1.912 58.030 56.100 0.030 0.000 0.975 312 R CB -1.363 29.124 30.300 0.313 0.000 0.865 312 R HN 0.299 nan 8.270 nan 0.000 0.447 313 V N 1.899 121.819 119.914 0.011 0.000 2.379 313 V HA -0.147 3.976 4.120 0.004 0.000 0.245 313 V C 2.459 178.593 176.094 0.066 0.000 1.044 313 V CA 1.426 63.743 62.300 0.029 0.000 1.036 313 V CB -0.367 31.459 31.823 0.005 0.000 0.664 313 V HN 0.277 nan 8.190 nan 0.000 0.453 314 L N 0.183 121.406 121.223 0.000 0.000 2.191 314 L HA -0.138 4.204 4.340 0.004 0.000 0.212 314 L C 2.644 179.431 176.870 -0.138 0.000 1.103 314 L CA 1.420 56.313 54.840 0.088 0.000 0.769 314 L CB -0.778 41.343 42.059 0.102 0.000 0.908 314 L HN 0.369 nan 8.230 nan 0.000 0.438 315 A N 0.112 122.575 122.820 -0.595 0.000 1.898 315 A HA -0.139 4.184 4.320 0.004 0.000 0.214 315 A C 2.346 179.817 177.584 -0.189 0.000 1.183 315 A CA 1.098 52.806 52.037 -0.548 0.000 0.622 315 A CB -0.218 18.334 19.000 -0.747 0.000 0.824 315 A HN 0.248 nan 8.150 nan 0.000 0.444 316 K N -0.090 120.292 120.400 -0.030 0.000 2.063 316 K HA -0.116 4.206 4.320 0.004 0.000 0.208 316 K C 2.285 178.928 176.600 0.071 0.000 1.048 316 K CA 1.181 57.578 56.287 0.183 0.000 0.928 316 K CB -0.330 32.309 32.500 0.231 0.000 0.713 316 K HN 0.440 nan 8.250 nan 0.000 0.442 317 A N 1.937 124.770 122.820 0.022 0.000 1.902 317 A HA -0.148 4.174 4.320 0.004 0.000 0.217 317 A C 2.067 179.607 177.584 -0.074 0.000 1.181 317 A CA 1.000 52.974 52.037 -0.104 0.000 0.623 317 A CB -0.560 18.336 19.000 -0.174 0.000 0.818 317 A HN 0.239 nan 8.150 nan 0.000 0.443 318 L N -0.214 120.999 121.223 -0.016 0.000 2.046 318 L HA -0.167 4.175 4.340 0.004 0.000 0.208 318 L C 2.507 179.237 176.870 -0.232 0.000 1.077 318 L CA 2.473 57.184 54.840 -0.215 0.000 0.747 318 L CB -0.869 40.798 42.059 -0.653 0.000 0.896 318 L HN 0.561 nan 8.230 nan 0.000 0.432 319 R N -0.503 119.846 120.500 -0.252 0.000 2.091 319 R HA -0.208 4.135 4.340 0.004 0.000 0.238 319 R C 2.328 178.461 176.300 -0.277 0.000 1.136 319 R CA 2.014 57.913 56.100 -0.335 0.000 0.959 319 R CB -0.155 29.798 30.300 -0.577 0.000 0.856 319 R HN 0.371 nan 8.270 nan 0.000 0.437 320 M N -0.871 118.578 119.600 -0.251 0.000 2.123 320 M HA -0.118 4.364 4.480 0.004 0.000 0.263 320 M C 2.524 178.717 176.300 -0.179 0.000 1.069 320 M CA 1.768 56.837 55.300 -0.386 0.000 1.133 320 M CB -0.220 31.893 32.600 -0.812 0.000 1.356 320 M HN 0.169 nan 8.290 nan 0.000 0.415 321 S N -0.341 115.298 115.700 -0.101 0.000 2.356 321 S HA 0.065 4.537 4.470 0.004 0.000 0.223 321 S C 0.834 175.453 174.600 0.032 0.000 1.032 321 S CA 1.327 59.564 58.200 0.061 0.000 1.005 321 S CB -0.326 62.990 63.200 0.193 0.000 0.867 321 S HN 0.657 nan 8.310 nan 0.000 0.449 322 G N -1.595 107.175 108.800 -0.050 0.000 2.957 322 G HA2 0.426 4.388 3.960 0.004 0.000 0.636 322 G HA3 0.426 4.388 3.960 0.004 0.000 0.636 322 G C -0.374 174.457 174.900 -0.116 0.000 1.401 322 G CA -0.429 44.622 45.100 -0.082 0.000 0.941 322 G HN 1.004 nan 8.290 nan 0.000 0.610 323 G N 0.573 109.283 108.800 -0.149 0.000 2.733 323 G HA2 0.588 4.550 3.960 0.004 0.000 0.297 323 G HA3 0.588 4.550 3.960 0.004 0.000 0.297 323 G C -0.105 174.714 174.900 -0.135 0.000 1.452 323 G CA 0.127 45.132 45.100 -0.159 0.000 0.940 323 G HN 0.343 nan 8.290 nan 0.000 0.547 324 D N -0.155 120.175 120.400 -0.117 0.000 2.213 324 D HA 0.063 4.705 4.640 0.004 0.000 0.205 324 D C 0.458 176.805 176.300 0.078 0.000 0.961 324 D CA 1.161 55.137 54.000 -0.041 0.000 0.853 324 D CB 0.252 41.022 40.800 -0.051 0.000 0.967 324 D HN 0.585 nan 8.370 nan 0.000 0.496 325 H N -0.926 118.014 119.070 -0.216 0.000 2.679 325 H HA 0.553 5.111 4.556 0.004 0.000 0.367 325 H C -1.085 174.048 175.328 -0.325 0.000 1.162 325 H CA -1.096 54.800 56.048 -0.253 0.000 1.181 325 H CB 2.678 32.264 29.762 -0.293 0.000 1.693 325 H HN -0.126 nan 8.280 nan 0.000 0.538 326 L N 1.705 122.858 121.223 -0.117 0.000 2.493 326 L HA 0.220 4.562 4.340 0.004 0.000 0.265 326 L C -0.843 176.009 176.870 -0.030 0.000 0.954 326 L CA -0.393 54.375 54.840 -0.120 0.000 0.844 326 L CB 1.608 43.602 42.059 -0.109 0.000 1.302 326 L HN 0.712 nan 8.230 nan 0.000 0.405 327 H N 2.547 121.503 119.070 -0.190 0.000 2.928 327 H HA 0.160 4.718 4.556 0.004 0.000 0.338 327 H C 0.292 175.544 175.328 -0.127 0.000 1.047 327 H CA 0.834 56.773 56.048 -0.182 0.000 1.435 327 H CB 0.987 30.571 29.762 -0.297 0.000 1.428 327 H HN 0.762 nan 8.280 nan 0.000 0.590 328 S N 1.839 117.543 115.700 0.007 0.000 2.603 328 S HA 0.295 4.767 4.470 0.004 0.000 0.232 328 S C 0.993 175.726 174.600 0.221 0.000 1.016 328 S CA 0.041 58.384 58.200 0.239 0.000 0.976 328 S CB 0.980 64.395 63.200 0.359 0.000 0.921 328 S HN 1.084 nan 8.310 nan 0.000 0.516 329 G N 1.393 110.197 108.800 0.007 0.000 2.795 329 G HA2 -0.133 3.829 3.960 0.004 0.000 0.664 329 G HA3 -0.133 3.829 3.960 0.004 0.000 0.664 329 G C 0.301 175.254 174.900 0.088 0.000 1.381 329 G CA 0.181 45.302 45.100 0.035 0.000 0.853 329 G HN 1.028 nan 8.290 nan 0.000 0.545 330 T N -3.374 111.216 114.554 0.061 0.000 2.959 330 T HA 0.456 4.808 4.350 0.004 0.000 0.254 330 T C 1.835 176.611 174.700 0.127 0.000 1.003 330 T CA 1.287 63.437 62.100 0.082 0.000 0.950 330 T CB 0.451 69.251 68.868 -0.113 0.000 1.090 330 T HN 2.276 nan 8.240 nan 0.000 0.503 331 V N 0.955 120.914 119.914 0.074 0.000 0.489 331 V HA -0.341 3.781 4.120 0.004 0.000 0.092 331 V C 2.113 178.218 176.094 0.018 0.000 2.367 331 V CA 2.099 64.420 62.300 0.034 0.000 3.630 331 V CB -1.993 29.829 31.823 -0.002 0.000 0.914 331 V HN 0.724 nan 8.190 nan 0.000 0.957 332 V N -1.073 118.826 119.914 -0.024 0.000 3.608 332 V HA 0.642 4.764 4.120 0.004 0.000 0.269 332 V C 1.295 177.300 176.094 -0.148 0.000 1.245 332 V CA 1.396 63.666 62.300 -0.049 0.000 1.138 332 V CB -0.120 31.678 31.823 -0.042 0.000 0.841 332 V HN 0.917 nan 8.190 nan 0.000 0.451 333 G N 1.409 110.071 108.800 -0.229 0.000 2.531 333 G HA2 0.269 4.231 3.960 0.004 0.000 0.253 333 G HA3 0.269 4.231 3.960 0.004 0.000 0.253 333 G C 0.747 175.361 174.900 -0.476 0.000 1.439 333 G CA 0.049 44.927 45.100 -0.369 0.000 1.056 333 G HN 0.500 nan 8.290 nan 0.000 0.555 334 K N -1.219 118.681 120.400 -0.833 0.000 2.366 334 K HA 0.179 4.502 4.320 0.004 0.000 0.198 334 K C 0.146 176.545 176.600 -0.335 0.000 1.044 334 K CA 0.335 56.087 56.287 -0.893 0.000 0.973 334 K CB -0.194 31.744 32.500 -0.936 0.000 0.767 334 K HN 0.165 nan 8.250 nan 0.000 0.475 335 L N 1.687 122.771 121.223 -0.231 0.000 2.330 335 L HA 0.319 4.662 4.340 0.004 0.000 0.271 335 L C -0.096 176.738 176.870 -0.059 0.000 1.013 335 L CA -0.945 53.820 54.840 -0.125 0.000 0.816 335 L CB 1.802 43.803 42.059 -0.096 0.000 1.287 335 L HN 0.076 nan 8.230 nan 0.000 0.435 336 E N 0.635 120.817 120.200 -0.030 0.000 2.392 336 E HA 0.486 4.838 4.350 0.004 0.000 0.264 336 E C -0.347 176.283 176.600 0.050 0.000 1.024 336 E CA 0.004 56.415 56.400 0.019 0.000 0.903 336 E CB 0.763 30.471 29.700 0.015 0.000 0.963 336 E HN 0.755 nan 8.360 nan 0.000 0.432 337 G N 4.055 112.903 108.800 0.079 0.000 1.974 337 G HA2 -0.030 3.932 3.960 0.004 0.000 0.303 337 G HA3 -0.030 3.932 3.960 0.004 0.000 0.303 337 G C -1.051 173.905 174.900 0.092 0.000 2.080 337 G CA -0.735 44.437 45.100 0.120 0.000 0.896 337 G HN 0.466 nan 8.290 nan 0.000 0.514 338 E N 2.283 122.545 120.200 0.104 0.000 2.392 338 E HA 0.137 4.490 4.350 0.004 0.000 0.264 338 E C 1.476 178.084 176.600 0.012 0.000 1.024 338 E CA -0.546 55.894 56.400 0.067 0.000 0.903 338 E CB 1.003 30.754 29.700 0.086 0.000 0.963 338 E HN 0.572 nan 8.360 nan 0.000 0.432 339 R N 3.089 123.578 120.500 -0.018 0.000 2.115 339 R HA -0.206 4.136 4.340 0.004 0.000 0.239 339 R C 1.518 177.753 176.300 -0.108 0.000 1.133 339 R CA 1.946 58.000 56.100 -0.077 0.000 0.935 339 R CB 0.026 30.289 30.300 -0.062 0.000 0.853 339 R HN 0.525 nan 8.270 nan 0.000 0.433 340 E N 0.022 120.184 120.200 -0.063 0.000 2.072 340 E HA -0.126 4.227 4.350 0.004 0.000 0.191 340 E C 2.155 178.710 176.600 -0.075 0.000 0.985 340 E CA 1.043 57.402 56.400 -0.067 0.000 0.801 340 E CB -0.344 29.335 29.700 -0.035 0.000 0.750 340 E HN 0.219 nan 8.360 nan 0.000 0.452 341 V N 1.494 121.396 119.914 -0.020 0.000 2.287 341 V HA -0.272 3.850 4.120 0.004 0.000 0.248 341 V C 2.368 178.343 176.094 -0.199 0.000 1.053 341 V CA 2.275 64.604 62.300 0.048 0.000 1.027 341 V CB -0.858 31.110 31.823 0.241 0.000 0.646 341 V HN 0.298 nan 8.190 nan 0.000 0.447 342 T N 0.169 114.496 114.554 -0.378 0.000 2.737 342 T HA -0.096 4.256 4.350 0.004 0.000 0.265 342 T C 1.885 176.125 174.700 -0.767 0.000 1.038 342 T CA 1.435 62.988 62.100 -0.913 0.000 1.144 342 T CB -0.290 68.327 68.868 -0.420 0.000 0.866 342 T HN 0.294 nan 8.240 nan 0.000 0.434 343 L N 0.724 121.700 121.223 -0.410 0.000 2.083 343 L HA -0.037 4.305 4.340 0.004 0.000 0.209 343 L C 2.953 179.709 176.870 -0.189 0.000 1.083 343 L CA 1.264 55.935 54.840 -0.280 0.000 0.752 343 L CB -0.994 40.946 42.059 -0.198 0.000 0.899 343 L HN 0.362 nan 8.230 nan 0.000 0.433 344 G N 1.035 109.736 108.800 -0.165 0.000 2.433 344 G HA2 -0.324 3.638 3.960 0.004 0.000 0.216 344 G HA3 -0.324 3.638 3.960 0.004 0.000 0.216 344 G C 1.300 176.238 174.900 0.063 0.000 1.186 344 G CA 1.064 46.145 45.100 -0.033 0.000 0.779 344 G HN 0.483 nan 8.290 nan 0.000 0.543 345 F N 0.643 120.678 119.950 0.141 0.000 2.456 345 F HA 0.258 4.787 4.527 0.003 0.000 0.298 345 F C 2.177 178.068 175.800 0.153 0.000 1.104 345 F CA -0.022 58.079 58.000 0.168 0.000 1.435 345 F CB -0.864 38.281 39.000 0.241 0.000 1.078 345 F HN -0.005 nan 8.300 nan 0.000 0.546 346 V N 1.417 121.408 119.914 0.129 0.000 2.295 346 V HA -0.267 3.856 4.120 0.004 0.000 0.246 346 V C 2.184 178.358 176.094 0.134 0.000 1.049 346 V CA 2.364 64.766 62.300 0.170 0.000 1.024 346 V CB -0.697 31.166 31.823 0.067 0.000 0.648 346 V HN 0.230 nan 8.190 nan 0.000 0.447 347 D N 0.097 120.551 120.400 0.091 0.000 2.104 347 D HA -0.149 4.493 4.640 0.004 0.000 0.194 347 D C 2.111 178.504 176.300 0.156 0.000 0.994 347 D CA 1.263 55.323 54.000 0.101 0.000 0.830 347 D CB -0.326 40.522 40.800 0.079 0.000 0.959 347 D HN 0.332 nan 8.370 nan 0.000 0.452 348 L N -0.196 121.156 121.223 0.214 0.000 2.131 348 L HA -0.129 4.213 4.340 0.004 0.000 0.210 348 L C 2.461 179.459 176.870 0.214 0.000 1.092 348 L CA 0.771 55.804 54.840 0.323 0.000 0.759 348 L CB -0.256 42.004 42.059 0.335 0.000 0.903 348 L HN 0.065 nan 8.230 nan 0.000 0.435 349 M N -1.409 118.256 119.600 0.108 0.000 2.236 349 M HA -0.098 4.385 4.480 0.004 0.000 0.266 349 M C 2.256 178.468 176.300 -0.148 0.000 1.070 349 M CA 1.525 56.793 55.300 -0.054 0.000 1.137 349 M CB -0.059 32.572 32.600 0.052 0.000 1.378 349 M HN 0.113 nan 8.290 nan 0.000 0.426 350 R N -0.507 119.967 120.500 -0.043 0.000 2.146 350 R HA 0.098 4.440 4.340 0.004 0.000 0.206 350 R C -0.035 176.243 176.300 -0.037 0.000 1.049 350 R CA 0.320 56.396 56.100 -0.041 0.000 1.029 350 R CB 0.238 30.552 30.300 0.024 0.000 0.949 350 R HN 0.251 nan 8.270 nan 0.000 0.471 351 D N 0.151 120.566 120.400 0.024 0.000 2.348 351 D HA 0.010 4.652 4.640 0.004 0.000 0.249 351 D C 0.276 176.671 176.300 0.159 0.000 1.110 351 D CA -0.080 53.978 54.000 0.097 0.000 0.967 351 D CB 1.193 42.079 40.800 0.144 0.000 1.139 351 D HN -0.109 nan 8.370 nan 0.000 0.466 352 D N -1.174 119.351 120.400 0.208 0.000 2.240 352 D HA -0.076 4.566 4.640 0.004 0.000 0.206 352 D C -0.673 175.879 176.300 0.420 0.000 0.963 352 D CA 0.560 54.737 54.000 0.294 0.000 0.863 352 D CB 0.274 41.200 40.800 0.210 0.000 0.973 352 D HN 0.301 nan 8.370 nan 0.000 0.501 353 Y N -0.115 120.303 120.300 0.197 0.000 2.330 353 Y HA 0.437 4.989 4.550 0.003 0.000 0.324 353 Y C -1.708 174.265 175.900 0.121 0.000 1.093 353 Y CA -0.956 57.225 58.100 0.135 0.000 1.103 353 Y CB 1.563 40.073 38.460 0.083 0.000 1.183 353 Y HN -0.325 nan 8.280 nan 0.000 0.433 354 V N 5.973 125.766 119.914 -0.202 0.000 2.443 354 V HA 0.333 4.455 4.120 0.004 0.000 0.293 354 V C -0.428 175.549 176.094 -0.195 0.000 1.021 354 V CA -1.012 61.245 62.300 -0.071 0.000 0.848 354 V CB 1.466 33.314 31.823 0.043 0.000 0.998 354 V HN 0.672 nan 8.190 nan 0.000 0.424 355 E N 2.903 123.065 120.200 -0.065 0.000 2.383 355 E HA 0.135 4.487 4.350 0.004 0.000 0.264 355 E C 0.099 176.684 176.600 -0.025 0.000 1.050 355 E CA -0.453 55.923 56.400 -0.039 0.000 0.896 355 E CB 1.177 30.914 29.700 0.061 0.000 0.982 355 E HN 0.555 nan 8.360 nan 0.000 0.424 356 K N 2.103 122.492 120.400 -0.019 0.000 2.569 356 K HA -0.163 4.160 4.320 0.004 0.000 0.280 356 K C -0.570 176.010 176.600 -0.033 0.000 0.984 356 K CA 0.826 57.102 56.287 -0.018 0.000 1.064 356 K CB 0.284 32.777 32.500 -0.011 0.000 0.866 356 K HN 0.348 nan 8.250 nan 0.000 0.492 357 D N 3.867 124.231 120.400 -0.059 0.000 2.362 357 D HA 0.134 4.776 4.640 0.004 0.000 0.232 357 D C 0.219 176.449 176.300 -0.117 0.000 1.329 357 D CA -0.473 53.487 54.000 -0.068 0.000 0.944 357 D CB 0.577 41.355 40.800 -0.036 0.000 1.471 357 D HN 0.485 nan 8.370 nan 0.000 0.533 358 R N 0.762 121.159 120.500 -0.171 0.000 2.193 358 R HA -0.058 4.284 4.340 0.004 0.000 0.229 358 R C 1.786 177.978 176.300 -0.179 0.000 1.110 358 R CA 1.134 57.075 56.100 -0.266 0.000 0.988 358 R CB -0.490 29.630 30.300 -0.300 0.000 0.871 358 R HN 0.493 nan 8.270 nan 0.000 0.458 359 S N -0.146 115.488 115.700 -0.111 0.000 2.515 359 S HA -0.022 4.450 4.470 0.004 0.000 0.231 359 S C 1.476 176.041 174.600 -0.058 0.000 0.987 359 S CA 0.556 58.712 58.200 -0.074 0.000 0.936 359 S CB 0.064 63.232 63.200 -0.053 0.000 0.766 359 S HN 0.222 nan 8.310 nan 0.000 0.528 360 R N -0.239 120.224 120.500 -0.062 0.000 2.565 360 R HA 0.349 4.691 4.340 0.004 0.000 0.347 360 R C 1.164 177.450 176.300 -0.023 0.000 1.010 360 R CA 0.355 56.431 56.100 -0.040 0.000 1.126 360 R CB 0.575 30.854 30.300 -0.035 0.000 1.331 360 R HN 0.462 nan 8.270 nan 0.000 0.552 361 G N 1.447 110.213 108.800 -0.057 0.000 2.148 361 G HA2 -0.281 3.681 3.960 0.004 0.000 0.254 361 G HA3 -0.281 3.681 3.960 0.004 0.000 0.254 361 G C 0.124 175.065 174.900 0.068 0.000 0.981 361 G CA -0.055 45.034 45.100 -0.017 0.000 0.670 361 G HN 0.269 nan 8.290 nan 0.000 0.528 362 I N 0.803 121.369 120.570 -0.006 0.000 2.281 362 I HA 0.318 4.490 4.170 0.004 0.000 0.293 362 I C 1.260 177.362 176.117 -0.026 0.000 1.085 362 I CA -0.832 60.499 61.300 0.051 0.000 1.257 362 I CB 0.400 38.419 38.000 0.031 0.000 1.430 362 I HN 0.061 nan 8.210 nan 0.000 0.489 363 Y N 5.224 125.415 120.300 -0.182 0.000 2.490 363 Y HA 0.183 4.735 4.550 0.003 0.000 0.285 363 Y C 0.262 175.835 175.900 -0.546 0.000 1.117 363 Y CA 0.479 58.343 58.100 -0.393 0.000 1.262 363 Y CB 0.067 38.166 38.460 -0.603 0.000 1.043 363 Y HN 0.304 nan 8.280 nan 0.000 0.553 364 F N -1.765 118.285 119.950 0.167 0.000 2.576 364 F HA 0.376 4.905 4.527 0.003 0.000 0.313 364 F C 0.276 176.056 175.800 -0.033 0.000 1.078 364 F CA -1.711 56.330 58.000 0.067 0.000 0.921 364 F CB 0.948 39.980 39.000 0.053 0.000 1.232 364 F HN -0.507 nan 8.300 nan 0.000 0.459 365 T N 1.892 116.518 114.554 0.120 0.000 2.853 365 T HA 0.168 4.520 4.350 0.004 0.000 0.298 365 T C -0.371 174.220 174.700 -0.182 0.000 0.978 365 T CA 0.163 62.211 62.100 -0.087 0.000 1.152 365 T CB 0.314 69.119 68.868 -0.104 0.000 0.914 365 T HN 0.429 nan 8.240 nan 0.000 0.539 366 Q N 2.991 122.600 119.800 -0.320 0.000 2.333 366 Q HA 0.327 4.669 4.340 0.004 0.000 0.268 366 Q C -1.355 174.321 176.000 -0.540 0.000 1.007 366 Q CA -0.669 54.881 55.803 -0.421 0.000 0.810 366 Q CB 1.211 29.715 28.738 -0.391 0.000 1.264 366 Q HN 0.467 nan 8.270 nan 0.000 0.452 367 D N 4.062 124.194 120.400 -0.447 0.000 2.392 367 D HA 0.247 4.889 4.640 0.004 0.000 0.228 367 D C -1.066 175.126 176.300 -0.180 0.000 1.074 367 D CA -0.238 53.665 54.000 -0.162 0.000 0.838 367 D CB 0.374 41.210 40.800 0.059 0.000 1.067 367 D HN 0.475 nan 8.370 nan 0.000 0.511 371 M N 3.921 123.591 119.600 0.117 0.000 2.260 371 M HA 0.159 4.641 4.480 0.004 0.000 0.348 371 M C -2.589 173.682 176.300 -0.049 0.000 1.342 371 M CA -0.683 54.645 55.300 0.047 0.000 1.040 371 M CB 0.243 32.899 32.600 0.093 0.000 1.810 371 M HN -0.137 nan 8.290 nan 0.000 0.453 372 P HA 0.107 nan 4.420 nan 0.000 0.268 372 P C -0.503 176.694 177.300 -0.173 0.000 1.208 372 P CA -0.085 62.964 63.100 -0.085 0.000 0.777 372 P CB 0.349 32.012 31.700 -0.062 0.000 0.875 373 G N 0.838 109.557 108.800 -0.135 0.000 2.444 373 G HA2 0.436 4.398 3.960 0.004 0.000 0.268 373 G HA3 0.436 4.398 3.960 0.004 0.000 0.268 373 G C -0.780 174.038 174.900 -0.136 0.000 1.203 373 G CA -0.401 44.595 45.100 -0.174 0.000 0.835 373 G HN 0.350 nan 8.290 nan 0.000 0.543 374 V N 2.925 122.740 119.914 -0.164 0.000 2.407 374 V HA 0.269 4.391 4.120 0.004 0.000 0.278 374 V C 0.447 176.505 176.094 -0.060 0.000 1.037 374 V CA -0.690 61.541 62.300 -0.115 0.000 0.900 374 V CB 1.411 33.133 31.823 -0.167 0.000 0.983 374 V HN 0.824 nan 8.190 nan 0.000 0.459 375 M N 9.898 129.478 119.600 -0.033 0.000 2.251 375 M HA 0.307 4.789 4.480 0.004 0.000 0.346 375 M C -2.311 173.920 176.300 -0.115 0.000 1.499 375 M CA -1.164 54.092 55.300 -0.073 0.000 1.128 375 M CB 0.651 33.173 32.600 -0.129 0.000 1.809 375 M HN 0.355 nan 8.290 nan 0.000 0.464 376 P HA 0.130 nan 4.420 nan 0.000 0.275 376 P C -1.282 175.860 177.300 -0.263 0.000 1.227 376 P CA -0.262 62.787 63.100 -0.084 0.000 0.781 376 P CB 0.746 32.478 31.700 0.054 0.000 0.906 377 V N 2.774 122.506 119.914 -0.303 0.000 2.407 377 V HA 0.496 4.618 4.120 0.004 0.000 0.291 377 V C 0.371 176.152 176.094 -0.521 0.000 1.018 377 V CA -0.815 61.223 62.300 -0.437 0.000 0.842 377 V CB 1.297 32.848 31.823 -0.453 0.000 0.996 377 V HN 0.683 nan 8.190 nan 0.000 0.426 378 A N 3.873 126.333 122.820 -0.600 0.000 2.252 378 A HA 0.808 5.130 4.320 0.004 0.000 0.309 378 A C 0.060 177.374 177.584 -0.449 0.000 1.285 378 A CA -0.205 51.492 52.037 -0.567 0.000 0.900 378 A CB 0.885 19.409 19.000 -0.794 0.000 1.157 378 A HN 0.857 nan 8.150 nan 0.000 0.536 379 S N 1.861 117.360 115.700 -0.335 0.000 2.533 379 S HA 0.764 5.236 4.470 0.004 0.000 0.271 379 S C -0.512 173.976 174.600 -0.186 0.000 1.143 379 S CA 0.368 58.403 58.200 -0.275 0.000 0.891 379 S CB 1.336 64.434 63.200 -0.170 0.000 1.105 379 S HN 2.551 nan 8.310 nan 0.000 0.468 380 G N 1.728 110.399 108.800 -0.216 0.000 3.071 380 G HA2 0.451 4.413 3.960 0.004 0.000 0.620 380 G HA3 0.451 4.413 3.960 0.004 0.000 0.620 380 G C 0.802 175.528 174.900 -0.290 0.000 1.204 380 G CA 0.259 45.245 45.100 -0.189 0.000 1.200 380 G HN 2.145 nan 8.290 nan 0.000 0.530 381 G N 0.357 109.006 108.800 -0.252 0.000 2.198 381 G HA2 -0.022 3.940 3.960 0.004 0.000 0.260 381 G HA3 -0.022 3.940 3.960 0.004 0.000 0.260 381 G C 0.603 175.426 174.900 -0.128 0.000 1.025 381 G CA 1.042 45.971 45.100 -0.285 0.000 0.769 381 G HN 2.259 nan 8.290 nan 0.000 0.507 382 I N -2.157 118.328 120.570 -0.141 0.000 2.577 382 I HA 0.957 5.129 4.170 0.004 0.000 0.305 382 I C 0.243 176.551 176.117 0.320 0.000 0.986 382 I CA -1.357 59.940 61.300 -0.005 0.000 1.189 382 I CB 1.641 39.471 38.000 -0.284 0.000 1.355 382 I HN 0.333 nan 8.210 nan 0.000 0.476 383 H N 1.391 120.849 119.070 0.645 0.000 2.959 383 H HA 0.460 5.019 4.556 0.004 0.000 0.296 383 H C 0.641 176.129 175.328 0.266 0.000 1.421 383 H CA -0.421 55.798 56.048 0.285 0.000 1.206 383 H CB 0.569 30.220 29.762 -0.187 0.000 1.891 383 H HN 0.358 nan 8.280 nan 0.000 0.573 384 V N -2.853 117.220 119.914 0.266 0.000 2.453 384 V HA -0.241 3.881 4.120 0.004 0.000 0.252 384 V C 1.326 177.425 176.094 0.008 0.000 1.068 384 V CA 1.818 64.119 62.300 0.002 0.000 1.070 384 V CB -1.249 30.489 31.823 -0.141 0.000 0.664 384 V HN 0.774 nan 8.190 nan 0.000 0.461 385 W N -0.329 121.122 121.300 0.251 0.000 2.465 385 W HA 0.040 4.702 4.660 0.004 0.000 0.268 385 W C 2.618 179.109 176.519 -0.048 0.000 1.242 385 W CA 1.092 58.484 57.345 0.079 0.000 1.248 385 W CB -0.435 29.104 29.460 0.131 0.000 1.118 385 W HN 0.345 nan 8.180 nan 0.000 0.587 386 H N -0.826 118.364 119.070 0.200 0.000 2.529 386 H HA -0.015 4.543 4.556 0.004 0.000 0.277 386 H C 1.904 177.329 175.328 0.162 0.000 0.999 386 H CA 1.079 57.202 56.048 0.126 0.000 1.256 386 H CB -0.418 29.362 29.762 0.031 0.000 1.402 386 H HN 0.173 nan 8.280 nan 0.000 0.566 387 M N 1.481 121.235 119.600 0.257 0.000 2.082 387 M HA -0.084 4.398 4.480 0.004 0.000 0.258 387 M C -0.955 175.444 176.300 0.166 0.000 1.069 387 M CA 1.653 57.077 55.300 0.206 0.000 1.102 387 M CB -0.914 31.741 32.600 0.092 0.000 1.336 387 M HN 0.059 nan 8.290 nan 0.000 0.404 388 P HA -0.085 nan 4.420 nan 0.000 0.215 388 P C 1.161 178.536 177.300 0.123 0.000 1.157 388 P CA 2.265 65.434 63.100 0.116 0.000 0.868 388 P CB -0.390 31.377 31.700 0.113 0.000 0.788 389 A N -0.728 122.181 122.820 0.149 0.000 1.933 389 A HA -0.168 4.155 4.320 0.004 0.000 0.218 389 A C 2.247 179.912 177.584 0.134 0.000 1.175 389 A CA 1.474 53.588 52.037 0.128 0.000 0.628 389 A CB -1.679 17.411 19.000 0.150 0.000 0.814 389 A HN 0.108 nan 8.150 nan 0.000 0.444 390 L N -0.704 120.637 121.223 0.198 0.000 2.017 390 L HA -0.155 4.187 4.340 0.004 0.000 0.208 390 L C 2.532 179.572 176.870 0.283 0.000 1.073 390 L CA 1.162 56.175 54.840 0.288 0.000 0.745 390 L CB -0.602 41.613 42.059 0.259 0.000 0.894 390 L HN 0.237 nan 8.230 nan 0.000 0.432 391 V N -0.348 119.679 119.914 0.189 0.000 2.407 391 V HA -0.266 3.856 4.120 0.004 0.000 0.248 391 V C 2.582 178.740 176.094 0.107 0.000 1.055 391 V CA 1.774 64.162 62.300 0.147 0.000 1.049 391 V CB -0.530 31.356 31.823 0.105 0.000 0.662 391 V HN 0.488 nan 8.190 nan 0.000 0.455 392 E N 0.253 120.499 120.200 0.077 0.000 2.051 392 E HA -0.197 4.156 4.350 0.004 0.000 0.192 392 E C 2.183 178.765 176.600 -0.029 0.000 0.991 392 E CA 1.616 58.032 56.400 0.028 0.000 0.799 392 E CB -0.113 29.601 29.700 0.024 0.000 0.748 392 E HN 0.607 nan 8.360 nan 0.000 0.449 393 I N -0.340 120.180 120.570 -0.084 0.000 2.163 393 I HA -0.255 3.917 4.170 0.004 0.000 0.240 393 I C 2.025 177.906 176.117 -0.393 0.000 1.081 393 I CA 1.216 62.320 61.300 -0.328 0.000 1.353 393 I CB -0.214 37.442 38.000 -0.573 0.000 1.054 393 I HN 0.037 nan 8.210 nan 0.000 0.407 394 F N 0.245 120.190 119.950 -0.007 0.000 2.656 394 F HA 0.324 4.853 4.527 0.004 0.000 0.291 394 F C 1.626 177.426 175.800 0.001 0.000 1.122 394 F CA 0.557 58.551 58.000 -0.009 0.000 1.427 394 F CB -0.638 38.354 39.000 -0.014 0.000 1.125 394 F HN 0.161 nan 8.300 nan 0.000 0.583 395 G N 0.790 109.683 108.800 0.156 0.000 2.645 395 G HA2 -0.300 3.662 3.960 0.004 0.000 0.239 395 G HA3 -0.300 3.662 3.960 0.004 0.000 0.239 395 G C 0.277 175.246 174.900 0.115 0.000 1.331 395 G CA 0.212 45.377 45.100 0.107 0.000 0.890 395 G HN 0.170 nan 8.290 nan 0.000 0.572 396 D N 0.526 120.977 120.400 0.084 0.000 2.234 396 D HA 0.085 4.727 4.640 0.004 0.000 0.205 396 D C 0.892 177.231 176.300 0.064 0.000 0.962 396 D CA 1.048 55.091 54.000 0.072 0.000 0.855 396 D CB -0.074 40.765 40.800 0.065 0.000 0.951 396 D HN 0.353 nan 8.370 nan 0.000 0.500 397 D N 0.857 121.299 120.400 0.070 0.000 2.619 397 D HA 0.464 5.106 4.640 0.004 0.000 0.224 397 D C -0.332 175.986 176.300 0.029 0.000 1.133 397 D CA 0.120 54.150 54.000 0.050 0.000 1.017 397 D CB 0.138 40.970 40.800 0.055 0.000 1.077 397 D HN 0.020 nan 8.370 nan 0.000 0.503 398 A N 0.154 122.966 122.820 -0.013 0.000 2.601 398 A HA 0.532 4.854 4.320 0.004 0.000 0.291 398 A C -1.237 176.268 177.584 -0.131 0.000 1.075 398 A CA -0.762 51.210 52.037 -0.109 0.000 0.671 398 A CB 1.517 20.433 19.000 -0.140 0.000 1.277 398 A HN 0.367 nan 8.150 nan 0.000 0.417 399 C N 1.881 121.051 119.300 -0.217 0.000 2.345 399 C HA 0.772 5.234 4.460 0.004 0.000 0.323 399 C C -0.826 174.048 174.990 -0.194 0.000 1.276 399 C CA -0.598 58.341 59.018 -0.131 0.000 1.543 399 C CB -1.031 26.637 27.740 -0.120 0.000 2.211 399 C HN 0.666 nan 8.230 nan 0.000 0.493 400 L N 6.515 127.680 121.223 -0.097 0.000 2.296 400 L HA 0.520 4.862 4.340 0.004 0.000 0.286 400 L C -0.073 176.700 176.870 -0.161 0.000 1.023 400 L CA -0.128 54.607 54.840 -0.176 0.000 0.812 400 L CB 1.086 43.149 42.059 0.007 0.000 1.223 400 L HN 0.628 nan 8.230 nan 0.000 0.421 401 Q N 3.502 123.053 119.800 -0.415 0.000 2.316 401 Q HA 0.536 4.878 4.340 0.004 0.000 0.264 401 Q C -1.487 174.174 176.000 -0.566 0.000 0.987 401 Q CA -0.429 55.201 55.803 -0.289 0.000 0.852 401 Q CB 2.427 31.061 28.738 -0.172 0.000 1.287 401 Q HN 0.433 nan 8.270 nan 0.000 0.448 402 F N 0.891 120.818 119.950 -0.037 0.000 2.532 402 F HA 0.353 4.882 4.527 0.004 0.000 0.365 402 F C 0.872 176.655 175.800 -0.029 0.000 1.112 402 F CA -0.697 57.279 58.000 -0.041 0.000 1.082 402 F CB 1.302 40.282 39.000 -0.034 0.000 1.319 402 F HN 0.740 nan 8.300 nan 0.000 0.457 403 G N 1.568 110.410 108.800 0.070 0.000 2.658 403 G HA2 0.074 4.036 3.960 0.004 0.000 0.217 403 G HA3 0.074 4.036 3.960 0.004 0.000 0.217 403 G C 1.769 176.719 174.900 0.084 0.000 1.319 403 G CA 0.582 45.718 45.100 0.060 0.000 0.885 403 G HN 0.738 nan 8.290 nan 0.000 0.553 404 G N 0.763 109.602 108.800 0.066 0.000 2.503 404 G HA2 -0.009 3.953 3.960 0.004 0.000 0.221 404 G HA3 -0.009 3.953 3.960 0.004 0.000 0.221 404 G C 1.690 176.634 174.900 0.074 0.000 1.131 404 G CA 1.423 46.579 45.100 0.093 0.000 0.756 404 G HN 0.749 nan 8.290 nan 0.000 0.572 405 G N -0.954 107.829 108.800 -0.028 0.000 2.708 405 G HA2 0.149 4.111 3.960 0.004 0.000 0.210 405 G HA3 0.149 4.111 3.960 0.004 0.000 0.210 405 G C 1.381 176.359 174.900 0.130 0.000 1.141 405 G CA 1.592 46.585 45.100 -0.179 0.000 0.788 405 G HN 0.436 nan 8.290 nan 0.000 0.531 406 T N -0.108 114.568 114.554 0.204 0.000 3.174 406 T HA 0.101 4.453 4.350 0.004 0.000 0.252 406 T C 1.946 176.777 174.700 0.219 0.000 0.984 406 T CA -0.177 62.042 62.100 0.199 0.000 1.113 406 T CB -0.012 68.925 68.868 0.116 0.000 1.088 406 T HN 0.059 nan 8.240 nan 0.000 0.442 407 L N 1.577 122.904 121.223 0.173 0.000 2.552 407 L HA 0.273 4.616 4.340 0.004 0.000 0.227 407 L C 2.218 179.212 176.870 0.207 0.000 1.146 407 L CA 0.814 55.743 54.840 0.148 0.000 0.858 407 L CB -0.174 41.937 42.059 0.088 0.000 0.969 407 L HN 0.368 nan 8.230 nan 0.000 0.451 408 G N -3.004 105.991 108.800 0.326 0.000 3.088 408 G HA2 -0.075 3.888 3.960 0.004 0.000 0.217 408 G HA3 -0.075 3.888 3.960 0.004 0.000 0.217 408 G C 0.519 175.640 174.900 0.369 0.000 1.159 408 G CA -0.299 45.045 45.100 0.407 0.000 0.760 408 G HN 0.266 nan 8.290 nan 0.000 0.550 409 H N 2.079 121.308 119.070 0.265 0.000 2.964 409 H HA 0.075 4.633 4.556 0.004 0.000 0.328 409 H C -1.071 174.221 175.328 -0.059 0.000 1.030 409 H CA -1.050 54.999 56.048 0.001 0.000 1.445 409 H CB 2.017 31.799 29.762 0.032 0.000 1.449 409 H HN 0.029 nan 8.280 nan 0.000 0.581 410 P HA -0.132 nan 4.420 nan 0.000 0.222 410 P C 0.669 178.179 177.300 0.350 0.000 1.147 410 P CA 1.060 64.133 63.100 -0.045 0.000 0.790 410 P CB 0.096 31.671 31.700 -0.207 0.000 0.780 411 W N 0.290 121.772 121.300 0.303 0.000 3.220 411 W HA 0.501 5.163 4.660 0.004 0.000 0.328 411 W C 1.121 177.696 176.519 0.092 0.000 1.205 411 W CA 0.426 57.877 57.345 0.175 0.000 1.773 411 W CB -0.651 28.901 29.460 0.154 0.000 1.086 411 W HN 0.060 nan 8.180 nan 0.000 0.622 412 G N 0.898 109.883 108.800 0.309 0.000 2.483 412 G HA2 -0.275 3.687 3.960 0.004 0.000 0.521 412 G HA3 -0.275 3.687 3.960 0.004 0.000 0.521 412 G C 0.610 175.547 174.900 0.062 0.000 1.278 412 G CA -0.176 45.013 45.100 0.149 0.000 0.965 412 G HN -0.044 nan 8.290 nan 0.000 0.504 413 N N -0.013 118.697 118.700 0.017 0.000 2.171 413 N HA 0.054 4.796 4.740 0.004 0.000 0.184 413 N C 2.680 178.138 175.510 -0.087 0.000 1.021 413 N CA 2.379 55.415 53.050 -0.023 0.000 0.854 413 N CB -0.667 37.799 38.487 -0.035 0.000 0.994 413 N HN 1.038 nan 8.380 nan 0.000 0.426 414 A N 1.591 124.348 122.820 -0.106 0.000 1.873 414 A HA -0.022 4.300 4.320 0.004 0.000 0.215 414 A C -0.185 177.310 177.584 -0.148 0.000 1.186 414 A CA 1.267 53.224 52.037 -0.134 0.000 0.616 414 A CB -1.515 17.401 19.000 -0.140 0.000 0.823 414 A HN 0.204 nan 8.150 nan 0.000 0.442 415 P HA -0.109 nan 4.420 nan 0.000 0.215 415 P C 1.753 178.692 177.300 -0.602 0.000 1.153 415 P CA 1.756 64.673 63.100 -0.304 0.000 0.853 415 P CB -0.351 31.228 31.700 -0.203 0.000 0.788 416 G N 0.141 108.580 108.800 -0.603 0.000 2.446 416 G HA2 -0.284 3.678 3.960 0.004 0.000 0.217 416 G HA3 -0.284 3.678 3.960 0.004 0.000 0.217 416 G C 1.673 176.483 174.900 -0.150 0.000 1.168 416 G CA 1.079 45.985 45.100 -0.323 0.000 0.771 416 G HN 0.328 nan 8.290 nan 0.000 0.551 417 A N 1.151 123.892 122.820 -0.132 0.000 1.902 417 A HA 0.259 4.581 4.320 0.004 0.000 0.217 417 A C 2.838 180.349 177.584 -0.121 0.000 1.181 417 A CA 2.341 54.316 52.037 -0.103 0.000 0.623 417 A CB -0.847 18.099 19.000 -0.090 0.000 0.818 417 A HN 0.841 nan 8.150 nan 0.000 0.443 418 A N -0.101 122.637 122.820 -0.136 0.000 1.902 418 A HA 0.133 4.455 4.320 0.004 0.000 0.217 418 A C 2.516 180.036 177.584 -0.108 0.000 1.181 418 A CA 2.192 54.164 52.037 -0.108 0.000 0.623 418 A CB -1.058 17.880 19.000 -0.103 0.000 0.818 418 A HN 1.078 nan 8.150 nan 0.000 0.443 419 A N 0.365 123.099 122.820 -0.144 0.000 1.883 419 A HA -0.254 4.068 4.320 0.004 0.000 0.217 419 A C 1.902 179.400 177.584 -0.143 0.000 1.186 419 A CA 1.939 53.908 52.037 -0.114 0.000 0.624 419 A CB -0.931 18.035 19.000 -0.055 0.000 0.822 419 A HN 0.712 nan 8.150 nan 0.000 0.444 420 N N -1.183 117.395 118.700 -0.203 0.000 2.120 420 N HA -0.174 4.568 4.740 0.004 0.000 0.188 420 N C 1.967 177.346 175.510 -0.218 0.000 1.024 420 N CA 1.390 54.229 53.050 -0.351 0.000 0.852 420 N CB -0.146 38.020 38.487 -0.535 0.000 1.003 420 N HN 0.428 nan 8.380 nan 0.000 0.424 421 R N 1.191 121.612 120.500 -0.131 0.000 2.075 421 R HA -0.009 4.333 4.340 0.004 0.000 0.232 421 R C 1.740 178.016 176.300 -0.039 0.000 1.126 421 R CA 1.048 57.105 56.100 -0.072 0.000 0.963 421 R CB -0.771 29.497 30.300 -0.054 0.000 0.858 421 R HN 0.022 nan 8.270 nan 0.000 0.435 422 V N 0.945 120.847 119.914 -0.020 0.000 2.287 422 V HA -0.236 3.886 4.120 0.004 0.000 0.248 422 V C 2.382 178.475 176.094 -0.003 0.000 1.053 422 V CA 2.032 64.356 62.300 0.040 0.000 1.027 422 V CB -1.063 30.828 31.823 0.115 0.000 0.646 422 V HN 0.546 nan 8.190 nan 0.000 0.447 423 A N -0.180 122.605 122.820 -0.058 0.000 1.883 423 A HA -0.231 4.091 4.320 0.004 0.000 0.217 423 A C 2.187 179.741 177.584 -0.050 0.000 1.186 423 A CA 2.280 54.268 52.037 -0.081 0.000 0.624 423 A CB -0.630 18.282 19.000 -0.147 0.000 0.822 423 A HN 0.477 nan 8.150 nan 0.000 0.444 424 L N -0.022 121.172 121.223 -0.049 0.000 2.017 424 L HA -0.150 4.192 4.340 0.004 0.000 0.208 424 L C 2.198 179.066 176.870 -0.003 0.000 1.073 424 L CA 2.475 57.310 54.840 -0.007 0.000 0.745 424 L CB -0.593 41.468 42.059 0.004 0.000 0.894 424 L HN 0.511 nan 8.230 nan 0.000 0.432 425 E N -0.438 119.754 120.200 -0.013 0.000 2.106 425 E HA -0.171 4.181 4.350 0.004 0.000 0.192 425 E C 2.144 178.727 176.600 -0.029 0.000 0.984 425 E CA 0.968 57.358 56.400 -0.015 0.000 0.806 425 E CB -0.247 29.444 29.700 -0.015 0.000 0.750 425 E HN 0.674 nan 8.360 nan 0.000 0.458 426 A N 0.868 123.666 122.820 -0.035 0.000 1.898 426 A HA -0.181 4.141 4.320 0.004 0.000 0.216 426 A C 2.438 180.003 177.584 -0.031 0.000 1.181 426 A CA 1.113 53.120 52.037 -0.052 0.000 0.620 426 A CB -0.818 18.152 19.000 -0.050 0.000 0.819 426 A HN 0.338 nan 8.150 nan 0.000 0.442 427 C N -1.055 118.237 119.300 -0.012 0.000 2.425 427 C HA -0.066 4.396 4.460 0.004 0.000 0.277 427 C C 3.049 178.046 174.990 0.011 0.000 1.280 427 C CA 1.547 60.570 59.018 0.008 0.000 1.744 427 C CB -1.447 26.310 27.740 0.028 0.000 1.989 427 C HN 0.650 nan 8.230 nan 0.000 0.491 428 T N 0.048 114.607 114.554 0.009 0.000 2.737 428 T HA -0.234 4.118 4.350 0.004 0.000 0.265 428 T C 1.861 176.561 174.700 0.000 0.000 1.038 428 T CA 1.647 63.754 62.100 0.012 0.000 1.144 428 T CB -0.365 68.511 68.868 0.014 0.000 0.866 428 T HN 0.672 nan 8.240 nan 0.000 0.434 429 Q N 0.742 120.533 119.800 -0.016 0.000 2.020 429 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 429 Q C 2.529 178.516 176.000 -0.023 0.000 0.982 429 Q CA 1.601 57.388 55.803 -0.027 0.000 0.838 429 Q CB -0.346 28.360 28.738 -0.053 0.000 0.899 429 Q HN 0.512 nan 8.270 nan 0.000 0.423 430 A N 1.545 124.352 122.820 -0.022 0.000 1.892 430 A HA -0.254 4.068 4.320 0.004 0.000 0.218 430 A C 2.190 179.773 177.584 -0.003 0.000 1.188 430 A CA 1.691 53.720 52.037 -0.014 0.000 0.631 430 A CB -0.852 18.143 19.000 -0.009 0.000 0.822 430 A HN 0.437 nan 8.150 nan 0.000 0.447 431 R N 0.091 120.594 120.500 0.005 0.000 2.080 431 R HA -0.177 4.165 4.340 0.004 0.000 0.236 431 R C 1.904 178.208 176.300 0.007 0.000 1.137 431 R CA 2.035 58.142 56.100 0.011 0.000 0.943 431 R CB -0.656 29.655 30.300 0.019 0.000 0.846 431 R HN 0.759 nan 8.270 nan 0.000 0.431 432 N N 0.128 118.831 118.700 0.004 0.000 2.272 432 N HA -0.160 4.583 4.740 0.004 0.000 0.185 432 N C 1.071 176.579 175.510 -0.003 0.000 1.014 432 N CA 0.986 54.037 53.050 0.002 0.000 0.870 432 N CB -0.029 38.458 38.487 -0.001 0.000 0.975 432 N HN 0.429 nan 8.380 nan 0.000 0.433 433 E N -0.335 119.861 120.200 -0.007 0.000 2.502 433 E HA 0.028 4.381 4.350 0.004 0.000 0.194 433 E C 0.973 177.570 176.600 -0.005 0.000 1.062 433 E CA 0.099 56.493 56.400 -0.009 0.000 0.867 433 E CB 0.267 29.957 29.700 -0.016 0.000 0.888 433 E HN 0.465 nan 8.360 nan 0.000 0.510 434 G N 1.732 110.531 108.800 -0.001 0.000 2.176 434 G HA2 -0.255 3.707 3.960 0.004 0.000 0.232 434 G HA3 -0.255 3.707 3.960 0.004 0.000 0.232 434 G C 0.208 175.110 174.900 0.004 0.000 0.986 434 G CA -0.397 44.704 45.100 0.002 0.000 0.643 434 G HN 0.085 nan 8.290 nan 0.000 0.522 435 R N 0.875 121.377 120.500 0.004 0.000 2.543 435 R HA 0.260 4.603 4.340 0.004 0.000 0.277 435 R C -0.627 175.680 176.300 0.012 0.000 1.074 435 R CA -0.342 55.762 56.100 0.007 0.000 1.076 435 R CB 0.649 30.953 30.300 0.006 0.000 0.993 435 R HN 0.249 nan 8.270 nan 0.000 0.459 436 D N 3.921 124.330 120.400 0.015 0.000 2.365 436 D HA 0.037 4.680 4.640 0.004 0.000 0.237 436 D C 1.143 177.458 176.300 0.025 0.000 1.190 436 D CA -0.097 53.913 54.000 0.017 0.000 0.867 436 D CB 0.833 41.642 40.800 0.015 0.000 1.050 436 D HN 0.426 nan 8.370 nan 0.000 0.491 437 L N 3.345 124.585 121.223 0.028 0.000 2.093 437 L HA -0.152 4.191 4.340 0.004 0.000 0.208 437 L C 2.556 179.454 176.870 0.046 0.000 1.085 437 L CA 1.037 55.901 54.840 0.040 0.000 0.755 437 L CB -0.291 41.794 42.059 0.044 0.000 0.904 437 L HN 0.434 nan 8.230 nan 0.000 0.435 438 A N 0.175 123.016 122.820 0.036 0.000 1.940 438 A HA -0.229 4.094 4.320 0.004 0.000 0.219 438 A C 2.403 180.009 177.584 0.038 0.000 1.176 438 A CA 1.839 53.897 52.037 0.035 0.000 0.631 438 A CB -0.365 18.647 19.000 0.020 0.000 0.814 438 A HN 0.372 nan 8.150 nan 0.000 0.446 439 R N -1.438 119.082 120.500 0.033 0.000 2.167 439 R HA 0.109 4.452 4.340 0.004 0.000 0.201 439 R C 1.094 177.418 176.300 0.040 0.000 1.024 439 R CA 0.938 57.058 56.100 0.033 0.000 1.053 439 R CB 0.146 30.460 30.300 0.023 0.000 0.987 439 R HN 0.567 nan 8.270 nan 0.000 0.493 440 E N -0.448 119.777 120.200 0.042 0.000 2.501 440 E HA 0.113 4.465 4.350 0.004 0.000 0.201 440 E C 1.318 177.954 176.600 0.061 0.000 1.016 440 E CA -0.039 56.388 56.400 0.046 0.000 0.920 440 E CB 1.062 30.782 29.700 0.033 0.000 1.023 440 E HN 0.342 nan 8.360 nan 0.000 0.474 441 G N 1.472 110.316 108.800 0.073 0.000 2.446 441 G HA2 -0.293 3.669 3.960 0.004 0.000 0.217 441 G HA3 -0.293 3.669 3.960 0.004 0.000 0.217 441 G C 1.526 176.504 174.900 0.130 0.000 1.168 441 G CA 0.861 46.017 45.100 0.093 0.000 0.771 441 G HN 0.395 nan 8.290 nan 0.000 0.551 442 G N 0.915 109.813 108.800 0.164 0.000 2.505 442 G HA2 -0.261 3.701 3.960 0.004 0.000 0.220 442 G HA3 -0.261 3.701 3.960 0.004 0.000 0.220 442 G C 1.486 176.507 174.900 0.202 0.000 1.145 442 G CA 1.491 46.737 45.100 0.243 0.000 0.761 442 G HN 0.368 nan 8.290 nan 0.000 0.571 443 D N 0.031 120.504 120.400 0.122 0.000 2.144 443 D HA -0.067 4.575 4.640 0.004 0.000 0.200 443 D C 2.789 179.127 176.300 0.064 0.000 0.978 443 D CA 0.709 54.762 54.000 0.089 0.000 0.833 443 D CB -0.469 40.366 40.800 0.059 0.000 0.961 443 D HN 0.233 nan 8.370 nan 0.000 0.470 444 V N 1.515 121.459 119.914 0.050 0.000 2.295 444 V HA -0.210 3.912 4.120 0.004 0.000 0.246 444 V C 2.454 178.545 176.094 -0.004 0.000 1.049 444 V CA 1.021 63.332 62.300 0.018 0.000 1.024 444 V CB -0.238 31.593 31.823 0.014 0.000 0.648 444 V HN 0.174 nan 8.190 nan 0.000 0.447 445 I N -0.148 120.414 120.570 -0.013 0.000 2.202 445 I HA -0.171 4.001 4.170 0.004 0.000 0.242 445 I C 2.659 178.690 176.117 -0.143 0.000 1.091 445 I CA 1.554 62.767 61.300 -0.144 0.000 1.368 445 I CB -1.222 36.603 38.000 -0.292 0.000 1.058 445 I HN 0.304 nan 8.210 nan 0.000 0.410 446 R N 0.434 120.940 120.500 0.010 0.000 2.083 446 R HA -0.149 4.193 4.340 0.004 0.000 0.237 446 R C 2.516 178.846 176.300 0.050 0.000 1.137 446 R CA 1.897 58.045 56.100 0.081 0.000 0.951 446 R CB -0.286 30.119 30.300 0.175 0.000 0.851 446 R HN 0.291 nan 8.270 nan 0.000 0.434 447 S N 0.456 116.183 115.700 0.044 0.000 2.368 447 S HA -0.149 4.323 4.470 0.004 0.000 0.225 447 S C 2.038 176.681 174.600 0.073 0.000 1.030 447 S CA 1.262 59.491 58.200 0.049 0.000 0.999 447 S CB -0.173 63.040 63.200 0.021 0.000 0.844 447 S HN 0.497 nan 8.310 nan 0.000 0.459 448 A N 0.681 123.526 122.820 0.041 0.000 1.930 448 A HA -0.127 4.196 4.320 0.004 0.000 0.217 448 A C 2.394 180.046 177.584 0.113 0.000 1.175 448 A CA 1.491 53.587 52.037 0.099 0.000 0.627 448 A CB -1.261 17.756 19.000 0.028 0.000 0.815 448 A HN 0.642 nan 8.150 nan 0.000 0.443 449 c N -0.432 118.167 118.600 -0.002 0.000 2.413 449 c HA -0.096 4.476 4.570 0.004 0.000 0.276 449 c C 2.615 176.722 174.090 0.027 0.000 1.248 449 c CA 1.266 57.576 56.329 -0.031 0.000 1.742 449 c CB -1.151 41.311 42.510 -0.079 0.000 2.017 449 c HN 0.604 nan 8.230 nan 0.000 0.481 450 K N -0.831 119.613 120.400 0.074 0.000 2.148 450 K HA -0.181 4.141 4.320 0.004 0.000 0.204 450 K C 1.831 178.504 176.600 0.122 0.000 1.050 450 K CA 1.635 57.974 56.287 0.087 0.000 0.942 450 K CB -0.180 32.378 32.500 0.096 0.000 0.724 450 K HN 0.725 nan 8.250 nan 0.000 0.446 451 W N 1.305 122.596 121.300 -0.015 0.000 2.443 451 W HA 0.031 4.693 4.660 0.004 0.000 0.296 451 W C 0.640 177.154 176.519 -0.007 0.000 1.202 451 W CA 0.711 58.050 57.345 -0.010 0.000 1.312 451 W CB 0.157 29.607 29.460 -0.016 0.000 1.120 451 W HN -0.220 nan 8.180 nan 0.000 0.536 452 S N 1.027 116.627 115.700 -0.166 0.000 2.438 452 S HA 0.305 4.777 4.470 0.004 0.000 0.316 452 S C -1.575 172.910 174.600 -0.191 0.000 1.084 452 S CA -1.546 56.423 58.200 -0.385 0.000 1.107 452 S CB 1.361 64.436 63.200 -0.208 0.000 0.981 452 S HN -0.125 nan 8.310 nan 0.000 0.466 453 P HA -0.053 nan 4.420 nan 0.000 0.218 453 P C 0.886 178.116 177.300 -0.117 0.000 1.149 453 P CA 1.023 64.117 63.100 -0.010 0.000 0.817 453 P CB 0.184 31.974 31.700 0.150 0.000 0.785 454 E N -0.579 119.552 120.200 -0.115 0.000 2.051 454 E HA -0.155 4.197 4.350 0.004 0.000 0.192 454 E C 1.862 178.339 176.600 -0.205 0.000 0.991 454 E CA 0.808 57.058 56.400 -0.250 0.000 0.799 454 E CB -1.279 28.340 29.700 -0.135 0.000 0.748 454 E HN 0.111 nan 8.360 nan 0.000 0.449 455 L N 0.578 121.711 121.223 -0.149 0.000 2.027 455 L HA -0.046 4.296 4.340 0.004 0.000 0.206 455 L C 2.066 178.831 176.870 -0.175 0.000 1.074 455 L CA 2.058 56.820 54.840 -0.130 0.000 0.745 455 L CB -1.022 40.979 42.059 -0.096 0.000 0.898 455 L HN 0.116 nan 8.230 nan 0.000 0.433 456 A N -0.222 122.498 122.820 -0.167 0.000 1.903 456 A HA -0.256 4.066 4.320 0.004 0.000 0.219 456 A C 2.464 179.909 177.584 -0.231 0.000 1.191 456 A CA 2.404 54.351 52.037 -0.149 0.000 0.638 456 A CB -1.327 17.620 19.000 -0.088 0.000 0.823 456 A HN 0.620 nan 8.150 nan 0.000 0.451 457 A N -0.589 121.986 122.820 -0.410 0.000 1.930 457 A HA 0.204 4.526 4.320 0.004 0.000 0.217 457 A C 2.482 179.662 177.584 -0.674 0.000 1.175 457 A CA 2.021 53.684 52.037 -0.623 0.000 0.627 457 A CB -0.902 17.372 19.000 -1.210 0.000 0.815 457 A HN 1.094 nan 8.150 nan 0.000 0.443 458 A N -0.898 121.599 122.820 -0.539 0.000 1.898 458 A HA -0.126 4.196 4.320 0.004 0.000 0.216 458 A C 2.292 179.779 177.584 -0.162 0.000 1.181 458 A CA 1.540 53.346 52.037 -0.385 0.000 0.620 458 A CB -1.273 17.770 19.000 0.072 0.000 0.819 458 A HN 0.589 nan 8.150 nan 0.000 0.442 459 c N -0.640 117.883 118.600 -0.128 0.000 2.398 459 c HA -0.105 4.467 4.570 0.004 0.000 0.276 459 c C 2.732 176.990 174.090 0.280 0.000 1.222 459 c CA 1.237 57.600 56.329 0.056 0.000 1.746 459 c CB -1.077 41.384 42.510 -0.082 0.000 2.039 459 c HN 0.587 nan 8.230 nan 0.000 0.470 460 E N 0.543 120.750 120.200 0.011 0.000 2.051 460 E HA -0.135 4.217 4.350 0.004 0.000 0.192 460 E C 2.325 178.838 176.600 -0.145 0.000 0.991 460 E CA 1.085 57.460 56.400 -0.041 0.000 0.799 460 E CB -0.542 29.093 29.700 -0.108 0.000 0.748 460 E HN 0.492 nan 8.360 nan 0.000 0.449 461 V N -0.161 119.534 119.914 -0.365 0.000 2.407 461 V HA -0.198 3.924 4.120 0.004 0.000 0.248 461 V C 1.603 177.414 176.094 -0.472 0.000 1.055 461 V CA 1.336 63.290 62.300 -0.577 0.000 1.049 461 V CB -0.321 30.838 31.823 -1.106 0.000 0.662 461 V HN 0.349 nan 8.190 nan 0.000 0.455 462 W N -0.437 120.796 121.300 -0.113 0.000 3.132 462 W HA 0.320 4.982 4.660 0.004 0.000 0.364 462 W C 1.912 178.289 176.519 -0.235 0.000 1.129 462 W CA -0.834 56.349 57.345 -0.270 0.000 1.815 462 W CB -0.334 28.756 29.460 -0.617 0.000 1.099 462 W HN 0.267 nan 8.180 nan 0.000 0.605 463 K N 1.233 121.667 120.400 0.056 0.000 2.077 463 K HA -0.234 4.088 4.320 0.004 0.000 0.213 463 K C 1.288 177.675 176.600 -0.354 0.000 1.051 463 K CA 1.873 58.000 56.287 -0.268 0.000 0.929 463 K CB 0.269 32.674 32.500 -0.159 0.000 0.715 463 K HN -0.149 nan 8.250 nan 0.000 0.451 464 E N 0.171 120.263 120.200 -0.178 0.000 2.479 464 E HA 0.029 4.381 4.350 0.004 0.000 0.193 464 E C -0.082 176.451 176.600 -0.113 0.000 1.049 464 E CA 0.151 56.457 56.400 -0.157 0.000 0.870 464 E CB 0.297 29.929 29.700 -0.114 0.000 0.944 464 E HN 0.241 nan 8.360 nan 0.000 0.492 465 I N 1.850 122.388 120.570 -0.053 0.000 2.312 465 I HA 0.202 4.374 4.170 0.004 0.000 0.291 465 I C 0.364 176.492 176.117 0.018 0.000 1.031 465 I CA -0.109 61.177 61.300 -0.022 0.000 1.293 465 I CB 0.250 38.298 38.000 0.081 0.000 1.403 465 I HN -0.271 nan 8.210 nan 0.000 0.484 466 K N 5.443 125.709 120.400 -0.224 0.000 2.482 466 K HA 0.630 4.952 4.320 0.004 0.000 0.257 466 K C -1.490 174.842 176.600 -0.447 0.000 0.969 466 K CA -0.580 55.624 56.287 -0.138 0.000 0.842 466 K CB 2.591 35.054 32.500 -0.061 0.000 1.359 466 K HN 0.160 nan 8.250 nan 0.000 0.441 467 F N 1.506 121.558 119.950 0.170 0.000 2.532 467 F HA 0.310 4.839 4.527 0.003 0.000 0.365 467 F C -0.550 175.329 175.800 0.132 0.000 1.112 467 F CA -0.537 57.580 58.000 0.195 0.000 1.082 467 F CB 1.566 40.705 39.000 0.231 0.000 1.319 467 F HN 0.278 nan 8.300 nan 0.000 0.457 468 E N 3.763 123.977 120.200 0.022 0.000 2.279 468 E HA 0.546 4.899 4.350 0.004 0.000 0.252 468 E C -1.334 175.079 176.600 -0.312 0.000 0.894 468 E CA -0.460 55.909 56.400 -0.051 0.000 0.785 468 E CB 1.864 31.513 29.700 -0.085 0.000 1.237 468 E HN 0.323 nan 8.360 nan 0.000 0.418 469 F N 0.403 120.403 119.950 0.083 0.000 2.629 469 F HA 0.207 4.736 4.527 0.003 0.000 0.316 469 F C 0.093 175.925 175.800 0.054 0.000 1.081 469 F CA -1.159 56.882 58.000 0.067 0.000 0.954 469 F CB 1.473 40.519 39.000 0.076 0.000 1.337 469 F HN 0.252 nan 8.300 nan 0.000 0.474 470 D N 0.839 121.391 120.400 0.253 0.000 2.458 470 D HA 0.117 4.759 4.640 0.004 0.000 0.243 470 D C -0.457 175.931 176.300 0.146 0.000 1.146 470 D CA 0.470 54.564 54.000 0.156 0.000 0.877 470 D CB 0.762 41.635 40.800 0.123 0.000 1.176 470 D HN 0.404 nan 8.370 nan 0.000 0.461 471 T N 5.931 120.552 114.554 0.113 0.000 2.779 471 T HA 0.092 4.444 4.350 0.004 0.000 0.296 471 T C 1.501 176.250 174.700 0.082 0.000 0.938 471 T CA -0.737 61.422 62.100 0.098 0.000 1.119 471 T CB 0.678 69.601 68.868 0.093 0.000 0.891 471 T HN 0.297 nan 8.240 nan 0.000 0.526 472 I N 1.890 122.502 120.570 0.070 0.000 2.235 472 I HA -0.014 4.158 4.170 0.004 0.000 0.241 472 I C 1.476 177.641 176.117 0.079 0.000 1.085 472 I CA 1.014 62.352 61.300 0.062 0.000 1.378 472 I CB -0.725 37.298 38.000 0.039 0.000 1.076 472 I HN 0.573 nan 8.210 nan 0.000 0.415 473 D N 2.774 123.228 120.400 0.090 0.000 2.608 473 D HA 0.074 4.716 4.640 0.004 0.000 0.224 473 D C 0.012 176.408 176.300 0.159 0.000 1.123 473 D CA 0.155 54.233 54.000 0.130 0.000 1.030 473 D CB -0.241 40.634 40.800 0.125 0.000 1.093 473 D HN 0.092 nan 8.370 nan 0.000 0.497 474 K N 1.832 122.311 120.400 0.132 0.000 2.110 474 K HA 0.353 4.675 4.320 0.004 0.000 0.263 474 K C 0.605 177.280 176.600 0.124 0.000 0.975 474 K CA -0.895 55.461 56.287 0.115 0.000 0.895 474 K CB 1.645 34.195 32.500 0.082 0.000 1.060 474 K HN 0.257 nan 8.250 nan 0.000 0.448 475 L N 0.000 121.284 121.223 0.102 0.000 2.949 475 L HA 0.000 4.342 4.340 0.004 0.000 0.249 475 L CA 0.000 54.890 54.840 0.083 0.000 0.813 475 L CB 0.000 42.082 42.059 0.038 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502