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 2dvl_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTQEQRLVLD AVRRVAREVL YPLAPEYDRK AEYPWPQLKA LAELGLLGMT DATA SEQUENCE TPEEWGGVGL DSVTWALALE ELAAADPSVA VIVSVTSGLP QYMLLRFGSE DATA SEQUENCE AQKRRYLVPL ARGEWIGAFC LTEPQAGSDA KSLRAEARRV KGGFVLNGVK DATA SEQUENCE SWITSAGHAH LYVVMARTEK GISAFLVEKG TPGLSFGRPE EKMGLHAAHT DATA SEQUENCE AEVRLEEVFV PEENLLGEEG RGLAYALAGL DSGRVGVAAQ AVGIARGAFE DATA SEQUENCE IAKAYAEERE QFGKKLKEHQ AIAFKIADMH VKIAAARALV LEAARKKDRG DATA SEQUENCE ERFTLEASAA KLFASAAAVE VTREAVQVLG GYGYHRDYRV ERYYRDAKVT DATA SEQUENCE EIYEGTSEIQ RLVIARELYR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 3 L CB 0.000 42.059 42.059 0.000 0.000 0.961 4 T N -2.249 112.305 114.554 -0.000 0.000 2.788 4 T HA 0.136 4.474 4.350 -0.020 0.000 0.287 4 T C 0.764 175.464 174.700 0.000 0.000 1.007 4 T CA -0.007 62.092 62.100 -0.001 0.000 1.005 4 T CB 1.690 70.558 68.868 -0.001 0.000 1.012 4 T HN 0.790 nan 8.240 nan 0.000 0.530 5 Q N -0.279 119.520 119.800 -0.001 0.000 2.096 5 Q HA -0.201 4.127 4.340 -0.020 0.000 0.204 5 Q C 2.135 178.136 176.000 0.002 0.000 0.982 5 Q CA 1.610 57.413 55.803 -0.000 0.000 0.850 5 Q CB -0.111 28.627 28.738 -0.001 0.000 0.901 5 Q HN 0.780 nan 8.270 nan 0.000 0.422 6 E N 0.450 120.651 120.200 0.002 0.000 2.077 6 E HA -0.198 4.140 4.350 -0.020 0.000 0.193 6 E C 1.935 178.540 176.600 0.008 0.000 0.989 6 E CA 1.392 57.794 56.400 0.004 0.000 0.800 6 E CB -0.021 29.681 29.700 0.002 0.000 0.746 6 E HN 0.499 nan 8.360 nan 0.000 0.452 7 Q N -0.198 119.607 119.800 0.009 0.000 2.084 7 Q HA -0.098 4.230 4.340 -0.020 0.000 0.202 7 Q C 2.339 178.346 176.000 0.012 0.000 0.978 7 Q CA 1.058 56.869 55.803 0.013 0.000 0.844 7 Q CB -0.135 28.610 28.738 0.012 0.000 0.898 7 Q HN 0.138 nan 8.270 nan 0.000 0.426 8 R N 0.403 120.907 120.500 0.008 0.000 2.096 8 R HA -0.083 4.245 4.340 -0.020 0.000 0.235 8 R C 2.312 178.616 176.300 0.007 0.000 1.127 8 R CA 0.869 56.972 56.100 0.006 0.000 0.968 8 R CB -0.334 29.968 30.300 0.003 0.000 0.861 8 R HN 0.306 nan 8.270 nan 0.000 0.440 9 L N 0.202 121.429 121.223 0.007 0.000 2.017 9 L HA -0.183 4.145 4.340 -0.020 0.000 0.208 9 L C 2.462 179.339 176.870 0.011 0.000 1.073 9 L CA 1.155 55.999 54.840 0.007 0.000 0.745 9 L CB -0.445 41.617 42.059 0.006 0.000 0.894 9 L HN 0.005 nan 8.230 nan 0.000 0.432 10 V N 0.126 120.049 119.914 0.016 0.000 2.261 10 V HA -0.305 3.803 4.120 -0.020 0.000 0.246 10 V C 2.379 178.487 176.094 0.022 0.000 1.047 10 V CA 1.712 64.026 62.300 0.022 0.000 1.015 10 V CB -0.407 31.434 31.823 0.031 0.000 0.642 10 V HN 0.347 nan 8.190 nan 0.000 0.446 11 L N -0.245 120.990 121.223 0.019 0.000 2.083 11 L HA -0.185 4.143 4.340 -0.020 0.000 0.209 11 L C 2.364 179.240 176.870 0.011 0.000 1.083 11 L CA 1.460 56.309 54.840 0.015 0.000 0.752 11 L CB -0.787 41.279 42.059 0.011 0.000 0.899 11 L HN 0.342 nan 8.230 nan 0.000 0.433 12 D N 0.327 120.733 120.400 0.009 0.000 2.149 12 D HA -0.165 4.463 4.640 -0.020 0.000 0.198 12 D C 2.216 178.521 176.300 0.008 0.000 0.990 12 D CA 1.509 55.512 54.000 0.006 0.000 0.839 12 D CB 0.013 40.816 40.800 0.004 0.000 0.948 12 D HN 0.318 nan 8.370 nan 0.000 0.460 13 A N 0.302 123.128 122.820 0.011 0.000 1.930 13 A HA -0.090 4.218 4.320 -0.020 0.000 0.217 13 A C 2.473 180.067 177.584 0.016 0.000 1.175 13 A CA 0.911 52.956 52.037 0.013 0.000 0.627 13 A CB -0.511 18.499 19.000 0.016 0.000 0.815 13 A HN 0.144 nan 8.150 nan 0.000 0.443 14 V N 0.106 120.031 119.914 0.017 0.000 2.358 14 V HA -0.250 3.858 4.120 -0.020 0.000 0.246 14 V C 2.602 178.704 176.094 0.014 0.000 1.047 14 V CA 2.100 64.411 62.300 0.019 0.000 1.035 14 V CB -0.827 31.008 31.823 0.020 0.000 0.658 14 V HN 0.516 nan 8.190 nan 0.000 0.452 15 R N -0.221 120.285 120.500 0.009 0.000 2.083 15 R HA -0.156 4.172 4.340 -0.020 0.000 0.237 15 R C 2.571 178.873 176.300 0.003 0.000 1.137 15 R CA 1.610 57.712 56.100 0.003 0.000 0.951 15 R CB -0.405 29.893 30.300 -0.003 0.000 0.851 15 R HN 0.476 nan 8.270 nan 0.000 0.434 16 R N 0.128 120.630 120.500 0.005 0.000 2.097 16 R HA -0.154 4.175 4.340 -0.020 0.000 0.236 16 R C 2.408 178.716 176.300 0.013 0.000 1.135 16 R CA 1.809 57.913 56.100 0.006 0.000 0.934 16 R CB -0.853 29.451 30.300 0.007 0.000 0.846 16 R HN 0.128 nan 8.270 nan 0.000 0.431 17 V N 0.852 120.776 119.914 0.015 0.000 2.343 17 V HA -0.212 3.896 4.120 -0.020 0.000 0.247 17 V C 2.213 178.322 176.094 0.024 0.000 1.051 17 V CA 2.070 64.381 62.300 0.017 0.000 1.036 17 V CB -0.393 31.440 31.823 0.016 0.000 0.654 17 V HN 0.462 nan 8.190 nan 0.000 0.451 18 A N -0.075 122.761 122.820 0.027 0.000 1.902 18 A HA -0.193 4.115 4.320 -0.020 0.000 0.217 18 A C 2.293 179.922 177.584 0.074 0.000 1.181 18 A CA 1.851 53.916 52.037 0.047 0.000 0.623 18 A CB -0.504 18.522 19.000 0.044 0.000 0.818 18 A HN 0.599 nan 8.150 nan 0.000 0.443 19 R N -0.656 119.867 120.500 0.037 0.000 2.161 19 R HA 0.003 4.331 4.340 -0.020 0.000 0.213 19 R C 1.528 177.857 176.300 0.049 0.000 1.055 19 R CA 1.317 57.426 56.100 0.016 0.000 0.996 19 R CB -0.059 30.215 30.300 -0.043 0.000 0.901 19 R HN 0.655 nan 8.270 nan 0.000 0.456 20 E N -0.586 119.640 120.200 0.043 0.000 2.431 20 E HA 0.028 4.366 4.350 -0.020 0.000 0.200 20 E C 1.218 177.847 176.600 0.048 0.000 0.995 20 E CA 0.218 56.644 56.400 0.044 0.000 0.915 20 E CB 0.832 30.547 29.700 0.026 0.000 0.930 20 E HN 0.025 nan 8.360 nan 0.000 0.496 21 V N -0.053 119.886 119.914 0.042 0.000 2.950 21 V HA -0.034 4.075 4.120 -0.020 0.000 0.231 21 V C 1.709 177.806 176.094 0.005 0.000 1.205 21 V CA 0.189 62.499 62.300 0.018 0.000 1.239 21 V CB -0.113 31.709 31.823 -0.002 0.000 1.050 21 V HN 0.057 nan 8.190 nan 0.000 0.498 22 L N -0.498 120.733 121.223 0.014 0.000 1.976 22 L HA -0.172 4.156 4.340 -0.020 0.000 0.209 22 L C 2.353 179.251 176.870 0.047 0.000 1.071 22 L CA 2.376 57.214 54.840 -0.002 0.000 0.746 22 L CB -0.994 41.075 42.059 0.016 0.000 0.890 22 L HN 0.402 nan 8.230 nan 0.000 0.432 23 Y N 0.529 120.828 120.300 -0.002 0.000 2.081 23 Y HA -0.242 4.298 4.550 -0.016 0.000 0.280 23 Y C -0.322 175.590 175.900 0.020 0.000 1.163 23 Y CA 2.121 60.234 58.100 0.023 0.000 1.135 23 Y CB -1.557 36.924 38.460 0.035 0.000 0.970 23 Y HN 0.195 nan 8.280 nan 0.000 0.498 24 P HA -0.186 nan 4.420 nan 0.000 0.215 24 P C 1.457 178.770 177.300 0.021 0.000 1.153 24 P CA 1.915 65.063 63.100 0.081 0.000 0.853 24 P CB -0.078 31.681 31.700 0.097 0.000 0.788 25 L N -1.960 119.268 121.223 0.009 0.000 2.375 25 L HA 0.101 4.429 4.340 -0.020 0.000 0.215 25 L C 2.407 179.309 176.870 0.054 0.000 1.108 25 L CA 0.594 55.461 54.840 0.045 0.000 0.830 25 L CB -0.999 41.022 42.059 -0.064 0.000 0.959 25 L HN -0.090 nan 8.230 nan 0.000 0.457 26 A N 1.439 124.224 122.820 -0.058 0.000 1.903 26 A HA -0.190 4.118 4.320 -0.020 0.000 0.219 26 A C -0.023 177.549 177.584 -0.020 0.000 1.191 26 A CA 2.070 54.065 52.037 -0.070 0.000 0.638 26 A CB -1.831 17.073 19.000 -0.160 0.000 0.823 26 A HN 0.268 nan 8.150 nan 0.000 0.451 27 P HA -0.216 nan 4.420 nan 0.000 0.215 27 P C 1.437 178.750 177.300 0.020 0.000 1.157 27 P CA 1.708 64.788 63.100 -0.033 0.000 0.868 27 P CB -0.192 31.474 31.700 -0.057 0.000 0.788 28 E N -1.723 118.510 120.200 0.054 0.000 2.152 28 E HA -0.199 4.140 4.350 -0.020 0.000 0.192 28 E C 1.499 178.084 176.600 -0.025 0.000 0.983 28 E CA 0.993 57.401 56.400 0.013 0.000 0.818 28 E CB -1.075 28.624 29.700 -0.003 0.000 0.758 28 E HN 0.238 nan 8.360 nan 0.000 0.467 29 Y N 1.453 121.736 120.300 -0.029 0.000 2.373 29 Y HA -0.070 4.477 4.550 -0.006 0.000 0.293 29 Y C 1.943 177.840 175.900 -0.004 0.000 1.129 29 Y CA 1.461 59.546 58.100 -0.025 0.000 1.226 29 Y CB -0.119 38.306 38.460 -0.059 0.000 1.000 29 Y HN 0.185 nan 8.280 nan 0.000 0.549 30 D N -0.305 120.171 120.400 0.126 0.000 2.123 30 D HA -0.130 4.498 4.640 -0.020 0.000 0.200 30 D C 2.358 178.705 176.300 0.078 0.000 0.976 30 D CA 0.943 55.022 54.000 0.132 0.000 0.831 30 D CB -0.003 40.849 40.800 0.087 0.000 0.974 30 D HN 0.048 nan 8.370 nan 0.000 0.469 31 R N 0.189 120.696 120.500 0.011 0.000 2.073 31 R HA -0.054 4.274 4.340 -0.020 0.000 0.234 31 R C 1.481 177.724 176.300 -0.094 0.000 1.134 31 R CA 1.207 57.277 56.100 -0.050 0.000 0.952 31 R CB 0.074 30.352 30.300 -0.036 0.000 0.850 31 R HN 0.116 nan 8.270 nan 0.000 0.433 32 K N -0.197 120.154 120.400 -0.081 0.000 2.444 32 K HA 0.140 4.448 4.320 -0.020 0.000 0.193 32 K C 0.448 177.024 176.600 -0.041 0.000 1.024 32 K CA 0.569 56.804 56.287 -0.087 0.000 1.077 32 K CB 0.640 33.062 32.500 -0.131 0.000 0.833 32 K HN 0.292 nan 8.250 nan 0.000 0.517 33 A N 2.715 125.531 122.820 -0.006 0.000 2.640 33 A HA -0.235 4.073 4.320 -0.020 0.000 0.300 33 A C 0.024 177.762 177.584 0.256 0.000 1.499 33 A CA 1.166 53.269 52.037 0.111 0.000 0.759 33 A CB -1.947 17.062 19.000 0.017 0.000 1.048 33 A HN 0.585 nan 8.150 nan 0.000 0.450 34 E N -0.613 119.675 120.200 0.147 0.000 2.216 34 E HA 0.492 4.830 4.350 -0.020 0.000 0.279 34 E C -0.192 176.469 176.600 0.102 0.000 0.997 34 E CA -0.945 55.532 56.400 0.128 0.000 0.817 34 E CB 0.467 30.063 29.700 -0.173 0.000 1.096 34 E HN 0.478 nan 8.360 nan 0.000 0.393 35 Y N 6.157 126.269 120.300 -0.313 0.000 2.620 35 Y HA 0.069 4.605 4.550 -0.024 0.000 0.330 35 Y C -1.700 174.028 175.900 -0.287 0.000 1.186 35 Y CA -1.781 55.908 58.100 -0.686 0.000 1.467 35 Y CB 0.845 38.569 38.460 -1.228 0.000 1.262 35 Y HN 0.438 nan 8.280 nan 0.000 0.550 36 P HA -0.034 nan 4.420 nan 0.000 0.225 36 P C 0.168 177.201 177.300 -0.445 0.000 1.768 36 P CA 0.342 63.089 63.100 -0.588 0.000 0.943 36 P CB -0.587 30.735 31.700 -0.629 0.000 1.936 37 W N 1.255 122.487 121.300 -0.115 0.000 2.335 37 W HA -0.126 4.519 4.660 -0.024 0.000 0.311 37 W C -0.570 175.923 176.519 -0.044 0.000 1.213 37 W CA 0.918 58.258 57.345 -0.007 0.000 1.274 37 W CB -2.215 27.314 29.460 0.114 0.000 1.148 37 W HN 0.286 nan 8.180 nan 0.000 0.498 38 P HA -0.243 nan 4.420 nan 0.000 0.215 38 P C 1.128 178.428 177.300 -0.001 0.000 1.157 38 P CA 2.111 65.262 63.100 0.085 0.000 0.874 38 P CB -0.102 31.631 31.700 0.055 0.000 0.790 39 Q N -0.757 118.967 119.800 -0.126 0.000 2.084 39 Q HA -0.108 4.220 4.340 -0.020 0.000 0.202 39 Q C 2.210 178.171 176.000 -0.064 0.000 0.978 39 Q CA 1.296 57.020 55.803 -0.133 0.000 0.844 39 Q CB -1.161 27.432 28.738 -0.242 0.000 0.898 39 Q HN 0.236 nan 8.270 nan 0.000 0.426 40 L N 0.435 121.625 121.223 -0.056 0.000 2.083 40 L HA -0.209 4.119 4.340 -0.020 0.000 0.209 40 L C 2.438 179.370 176.870 0.104 0.000 1.083 40 L CA 1.420 56.270 54.840 0.016 0.000 0.752 40 L CB -0.439 41.635 42.059 0.025 0.000 0.899 40 L HN 0.223 nan 8.230 nan 0.000 0.433 41 K N 0.512 120.997 120.400 0.141 0.000 2.057 41 K HA -0.143 4.165 4.320 -0.020 0.000 0.206 41 K C 2.166 178.809 176.600 0.071 0.000 1.050 41 K CA 1.230 57.591 56.287 0.124 0.000 0.935 41 K CB -0.086 32.487 32.500 0.123 0.000 0.715 41 K HN 0.216 nan 8.250 nan 0.000 0.439 42 A N 1.309 124.157 122.820 0.047 0.000 1.933 42 A HA -0.102 4.206 4.320 -0.020 0.000 0.218 42 A C 2.094 179.695 177.584 0.029 0.000 1.175 42 A CA 1.282 53.337 52.037 0.030 0.000 0.628 42 A CB -0.554 18.454 19.000 0.014 0.000 0.814 42 A HN 0.338 nan 8.150 nan 0.000 0.444 43 L N -1.057 120.183 121.223 0.028 0.000 2.109 43 L HA -0.114 4.214 4.340 -0.020 0.000 0.207 43 L C 3.081 179.978 176.870 0.046 0.000 1.086 43 L CA 0.835 55.694 54.840 0.032 0.000 0.760 43 L CB -0.551 41.522 42.059 0.023 0.000 0.910 43 L HN 0.424 nan 8.230 nan 0.000 0.437 44 A N 0.339 123.195 122.820 0.060 0.000 1.902 44 A HA -0.231 4.078 4.320 -0.020 0.000 0.217 44 A C 2.118 179.730 177.584 0.047 0.000 1.181 44 A CA 1.692 53.768 52.037 0.065 0.000 0.623 44 A CB -0.477 18.577 19.000 0.089 0.000 0.818 44 A HN 0.466 nan 8.150 nan 0.000 0.443 45 E N -0.287 119.938 120.200 0.041 0.000 2.209 45 E HA -0.138 4.200 4.350 -0.020 0.000 0.196 45 E C 1.255 177.870 176.600 0.025 0.000 0.993 45 E CA 0.991 57.408 56.400 0.029 0.000 0.819 45 E CB -0.268 29.449 29.700 0.027 0.000 0.745 45 E HN 0.642 nan 8.360 nan 0.000 0.477 46 L N -0.441 120.800 121.223 0.029 0.000 2.611 46 L HA 0.208 4.536 4.340 -0.020 0.000 0.229 46 L C 1.353 178.242 176.870 0.031 0.000 1.137 46 L CA 0.163 55.019 54.840 0.027 0.000 0.901 46 L CB 0.131 42.207 42.059 0.027 0.000 1.098 46 L HN 0.238 nan 8.230 nan 0.000 0.456 47 G N 0.445 109.265 108.800 0.034 0.000 2.168 47 G HA2 -0.318 3.631 3.960 -0.020 0.000 0.263 47 G HA3 -0.318 3.631 3.960 -0.020 0.000 0.263 47 G C 0.851 175.781 174.900 0.050 0.000 0.977 47 G CA 0.452 45.574 45.100 0.037 0.000 0.659 47 G HN 0.372 nan 8.290 nan 0.000 0.533 48 L N -0.316 120.940 121.223 0.055 0.000 2.549 48 L HA 0.169 4.497 4.340 -0.020 0.000 0.229 48 L C 2.324 179.244 176.870 0.084 0.000 1.158 48 L CA 0.427 55.309 54.840 0.070 0.000 0.842 48 L CB -0.178 41.917 42.059 0.059 0.000 0.952 48 L HN 0.323 nan 8.230 nan 0.000 0.452 49 L N -0.448 120.822 121.223 0.078 0.000 2.611 49 L HA 0.175 4.504 4.340 -0.020 0.000 0.229 49 L C 1.177 178.101 176.870 0.090 0.000 1.137 49 L CA 0.233 55.127 54.840 0.090 0.000 0.901 49 L CB -0.065 42.051 42.059 0.095 0.000 1.098 49 L HN 0.246 nan 8.230 nan 0.000 0.456 50 G N -1.250 107.596 108.800 0.078 0.000 4.867 50 G HA2 0.184 4.133 3.960 -0.020 0.000 0.258 50 G HA3 0.184 4.133 3.960 -0.020 0.000 0.258 50 G C 0.948 175.877 174.900 0.049 0.000 0.999 50 G CA -0.321 44.815 45.100 0.061 0.000 0.797 50 G HN -0.005 nan 8.290 nan 0.000 0.505 51 M N 0.631 120.278 119.600 0.078 0.000 2.202 51 M HA -0.066 4.402 4.480 -0.020 0.000 0.262 51 M C 2.603 178.882 176.300 -0.035 0.000 1.063 51 M CA 1.939 57.286 55.300 0.079 0.000 1.097 51 M CB -0.266 32.470 32.600 0.226 0.000 1.382 51 M HN 0.330 nan 8.290 nan 0.000 0.413 52 T N -3.292 111.194 114.554 -0.114 0.000 3.169 52 T HA 0.089 4.427 4.350 -0.020 0.000 0.250 52 T C 0.499 175.115 174.700 -0.141 0.000 1.111 52 T CA -0.036 61.911 62.100 -0.254 0.000 1.010 52 T CB -0.361 68.298 68.868 -0.347 0.000 0.984 52 T HN 0.084 nan 8.240 nan 0.000 0.537 53 T N 3.535 118.054 114.554 -0.059 0.000 2.856 53 T HA 0.536 4.874 4.350 -0.020 0.000 0.283 53 T C -2.821 171.892 174.700 0.021 0.000 1.008 53 T CA -1.512 60.579 62.100 -0.015 0.000 0.997 53 T CB 1.936 70.818 68.868 0.023 0.000 0.992 53 T HN -0.030 nan 8.240 nan 0.000 0.454 54 P HA 0.177 nan 4.420 nan 0.000 0.270 54 P C 0.614 177.935 177.300 0.036 0.000 1.223 54 P CA -0.167 62.960 63.100 0.045 0.000 0.785 54 P CB 0.648 32.396 31.700 0.079 0.000 0.923 55 E N 1.260 121.448 120.200 -0.021 0.000 2.153 55 E HA -0.232 4.106 4.350 -0.020 0.000 0.194 55 E C 1.484 178.024 176.600 -0.100 0.000 0.988 55 E CA 1.145 57.519 56.400 -0.042 0.000 0.811 55 E CB -0.165 29.503 29.700 -0.053 0.000 0.746 55 E HN 0.668 nan 8.360 nan 0.000 0.466 56 E N -0.085 119.995 120.200 -0.201 0.000 2.463 56 E HA -0.180 4.158 4.350 -0.020 0.000 0.201 56 E C 0.876 177.126 176.600 -0.582 0.000 1.045 56 E CA 0.732 56.875 56.400 -0.428 0.000 0.872 56 E CB -0.201 29.147 29.700 -0.588 0.000 0.797 56 E HN 0.430 nan 8.360 nan 0.000 0.538 57 W N -0.452 120.813 121.300 -0.058 0.000 2.846 57 W HA 0.403 5.051 4.660 -0.020 0.000 0.391 57 W C 0.931 177.414 176.519 -0.060 0.000 1.011 57 W CA -0.181 57.128 57.345 -0.060 0.000 1.832 57 W CB 1.628 31.049 29.460 -0.065 0.000 1.151 57 W HN 0.254 nan 8.180 nan 0.000 0.582 58 G N 0.235 109.101 108.800 0.110 0.000 2.179 58 G HA2 -0.175 3.773 3.960 -0.020 0.000 0.220 58 G HA3 -0.175 3.773 3.960 -0.020 0.000 0.220 58 G C 0.450 175.378 174.900 0.046 0.000 0.990 58 G CA -0.394 44.740 45.100 0.056 0.000 0.646 58 G HN 0.428 nan 8.290 nan 0.000 0.517 59 G N -1.028 107.807 108.800 0.059 0.000 2.568 59 G HA2 0.671 4.619 3.960 -0.020 0.000 0.293 59 G HA3 0.671 4.619 3.960 -0.020 0.000 0.293 59 G C 1.083 175.995 174.900 0.021 0.000 1.347 59 G CA 0.684 45.808 45.100 0.040 0.000 1.039 59 G HN 1.285 nan 8.290 nan 0.000 0.523 60 V N -3.178 116.747 119.914 0.019 0.000 3.380 60 V HA 0.494 4.602 4.120 -0.020 0.000 0.307 60 V C 1.369 177.466 176.094 0.006 0.000 1.434 60 V CA 0.406 62.714 62.300 0.013 0.000 1.075 60 V CB -0.131 31.706 31.823 0.025 0.000 0.954 60 V HN 1.715 nan 8.190 nan 0.000 0.444 61 G N 2.272 111.070 108.800 -0.002 0.000 2.385 61 G HA2 -0.260 3.688 3.960 -0.020 0.000 0.284 61 G HA3 -0.260 3.688 3.960 -0.020 0.000 0.284 61 G C 0.009 174.900 174.900 -0.014 0.000 0.899 61 G CA 1.049 46.138 45.100 -0.018 0.000 1.204 61 G HN 0.668 nan 8.290 nan 0.000 0.486 62 L N -0.034 121.188 121.223 -0.000 0.000 2.453 62 L HA 0.381 4.709 4.340 -0.020 0.000 0.261 62 L C 0.901 177.780 176.870 0.015 0.000 1.179 62 L CA -0.629 54.228 54.840 0.028 0.000 0.813 62 L CB 0.409 42.519 42.059 0.084 0.000 1.110 62 L HN 0.527 nan 8.230 nan 0.000 0.466 63 D N -0.826 119.595 120.400 0.034 0.000 2.329 63 D HA 0.105 4.733 4.640 -0.020 0.000 0.246 63 D C 0.755 177.111 176.300 0.093 0.000 1.111 63 D CA -0.579 53.437 54.000 0.026 0.000 0.941 63 D CB 1.061 41.872 40.800 0.018 0.000 1.169 63 D HN 0.367 nan 8.370 nan 0.000 0.441 64 S N 0.284 116.031 115.700 0.078 0.000 2.387 64 S HA -0.176 4.282 4.470 -0.020 0.000 0.230 64 S C 1.876 176.641 174.600 0.275 0.000 1.035 64 S CA 0.908 59.249 58.200 0.234 0.000 1.014 64 S CB -0.295 62.969 63.200 0.108 0.000 0.836 64 S HN 0.464 nan 8.310 nan 0.000 0.466 65 V N 1.438 121.426 119.914 0.123 0.000 2.307 65 V HA -0.165 3.943 4.120 -0.020 0.000 0.245 65 V C 2.498 178.638 176.094 0.077 0.000 1.045 65 V CA 2.132 64.475 62.300 0.071 0.000 1.024 65 V CB -1.259 30.581 31.823 0.028 0.000 0.651 65 V HN 0.513 nan 8.190 nan 0.000 0.449 66 T N -1.133 113.478 114.554 0.096 0.000 2.833 66 T HA -0.237 4.101 4.350 -0.020 0.000 0.269 66 T C 1.397 176.179 174.700 0.138 0.000 1.054 66 T CA 1.750 63.903 62.100 0.089 0.000 1.135 66 T CB -0.358 68.559 68.868 0.081 0.000 0.869 66 T HN 0.717 nan 8.240 nan 0.000 0.466 67 W N 2.440 123.737 121.300 -0.006 0.000 2.353 67 W HA -0.019 4.629 4.660 -0.020 0.000 0.319 67 W C 2.568 179.090 176.519 0.005 0.000 1.207 67 W CA 1.012 58.358 57.345 0.003 0.000 1.291 67 W CB -0.981 28.481 29.460 0.003 0.000 1.159 67 W HN 0.215 nan 8.180 nan 0.000 0.478 68 A N 0.698 123.393 122.820 -0.208 0.000 1.883 68 A HA -0.222 4.086 4.320 -0.020 0.000 0.217 68 A C 2.232 179.658 177.584 -0.262 0.000 1.186 68 A CA 2.222 53.996 52.037 -0.439 0.000 0.624 68 A CB -1.247 17.621 19.000 -0.220 0.000 0.822 68 A HN 0.439 nan 8.150 nan 0.000 0.444 69 L N -0.997 120.155 121.223 -0.119 0.000 2.083 69 L HA -0.197 4.131 4.340 -0.020 0.000 0.209 69 L C 3.089 179.916 176.870 -0.072 0.000 1.083 69 L CA 0.973 55.766 54.840 -0.077 0.000 0.752 69 L CB -0.556 41.484 42.059 -0.032 0.000 0.899 69 L HN 0.473 nan 8.230 nan 0.000 0.433 70 A N 0.125 122.907 122.820 -0.063 0.000 1.873 70 A HA -0.154 4.154 4.320 -0.020 0.000 0.215 70 A C 2.251 179.791 177.584 -0.073 0.000 1.186 70 A CA 1.264 53.280 52.037 -0.035 0.000 0.616 70 A CB -0.657 18.356 19.000 0.021 0.000 0.823 70 A HN 0.327 nan 8.150 nan 0.000 0.442 71 L N -0.687 120.433 121.223 -0.172 0.000 2.042 71 L HA -0.231 4.097 4.340 -0.020 0.000 0.210 71 L C 2.704 179.506 176.870 -0.112 0.000 1.076 71 L CA 1.881 56.616 54.840 -0.174 0.000 0.749 71 L CB -0.483 41.367 42.059 -0.348 0.000 0.893 71 L HN 0.628 nan 8.230 nan 0.000 0.432 72 E N 0.287 120.413 120.200 -0.123 0.000 2.058 72 E HA -0.318 4.020 4.350 -0.020 0.000 0.194 72 E C 2.021 178.607 176.600 -0.023 0.000 0.997 72 E CA 1.757 58.115 56.400 -0.070 0.000 0.801 72 E CB 0.088 29.744 29.700 -0.072 0.000 0.746 72 E HN 0.331 nan 8.360 nan 0.000 0.450 73 E N 0.510 120.697 120.200 -0.022 0.000 2.077 73 E HA -0.151 4.187 4.350 -0.020 0.000 0.193 73 E C 2.147 178.762 176.600 0.026 0.000 0.989 73 E CA 1.135 57.538 56.400 0.005 0.000 0.800 73 E CB -0.230 29.471 29.700 0.000 0.000 0.746 73 E HN 0.341 nan 8.360 nan 0.000 0.452 74 L N -0.384 120.846 121.223 0.012 0.000 2.093 74 L HA -0.089 4.240 4.340 -0.020 0.000 0.208 74 L C 2.479 179.376 176.870 0.044 0.000 1.085 74 L CA 1.047 55.901 54.840 0.023 0.000 0.755 74 L CB -0.571 41.491 42.059 0.005 0.000 0.904 74 L HN 0.194 nan 8.230 nan 0.000 0.435 75 A N 0.128 122.972 122.820 0.041 0.000 1.930 75 A HA -0.104 4.204 4.320 -0.020 0.000 0.217 75 A C 2.542 180.223 177.584 0.161 0.000 1.175 75 A CA 1.482 53.564 52.037 0.076 0.000 0.627 75 A CB -0.587 18.445 19.000 0.054 0.000 0.815 75 A HN 0.380 nan 8.150 nan 0.000 0.443 76 A N -0.305 122.600 122.820 0.141 0.000 1.978 76 A HA 0.151 4.459 4.320 -0.020 0.000 0.220 76 A C 2.364 180.142 177.584 0.323 0.000 1.170 76 A CA 2.089 54.239 52.037 0.187 0.000 0.636 76 A CB -0.679 18.377 19.000 0.094 0.000 0.810 76 A HN 1.005 nan 8.150 nan 0.000 0.448 77 A N -2.122 120.852 122.820 0.258 0.000 1.984 77 A HA 0.267 4.576 4.320 -0.020 0.000 0.214 77 A C 0.637 178.329 177.584 0.180 0.000 1.173 77 A CA 1.162 53.395 52.037 0.327 0.000 0.673 77 A CB 0.242 19.392 19.000 0.251 0.000 0.830 77 A HN 0.358 nan 8.150 nan 0.000 0.453 78 D N -2.404 118.057 120.400 0.101 0.000 2.296 78 D HA 0.236 4.864 4.640 -0.020 0.000 0.224 78 D C -2.626 173.669 176.300 -0.009 0.000 1.324 78 D CA -1.047 52.950 54.000 -0.005 0.000 0.940 78 D CB 1.189 41.953 40.800 -0.060 0.000 1.492 78 D HN -0.168 nan 8.370 nan 0.000 0.531 79 P HA -0.112 nan 4.420 nan 0.000 0.216 79 P C 1.366 178.648 177.300 -0.031 0.000 1.150 79 P CA 0.989 64.094 63.100 0.009 0.000 0.843 79 P CB 0.488 32.192 31.700 0.006 0.000 0.787 80 S N -0.961 114.697 115.700 -0.070 0.000 2.356 80 S HA -0.107 4.351 4.470 -0.020 0.000 0.223 80 S C 1.956 176.477 174.600 -0.132 0.000 1.032 80 S CA 1.241 59.384 58.200 -0.095 0.000 1.005 80 S CB -1.122 62.019 63.200 -0.098 0.000 0.867 80 S HN -0.041 nan 8.310 nan 0.000 0.449 81 V N 1.986 121.814 119.914 -0.144 0.000 2.358 81 V HA -0.171 3.937 4.120 -0.020 0.000 0.246 81 V C 2.611 178.647 176.094 -0.097 0.000 1.047 81 V CA 1.609 63.808 62.300 -0.167 0.000 1.035 81 V CB -1.206 30.521 31.823 -0.160 0.000 0.658 81 V HN 0.528 nan 8.190 nan 0.000 0.452 82 A N -0.100 122.690 122.820 -0.050 0.000 1.908 82 A HA -0.168 4.140 4.320 -0.020 0.000 0.218 82 A C 2.400 179.985 177.584 0.001 0.000 1.181 82 A CA 2.142 54.170 52.037 -0.014 0.000 0.627 82 A CB -0.676 18.327 19.000 0.005 0.000 0.818 82 A HN 0.345 nan 8.150 nan 0.000 0.445 83 V N 0.287 120.195 119.914 -0.011 0.000 2.295 83 V HA -0.279 3.829 4.120 -0.020 0.000 0.246 83 V C 2.425 178.511 176.094 -0.014 0.000 1.049 83 V CA 2.067 64.363 62.300 -0.007 0.000 1.024 83 V CB -0.709 31.069 31.823 -0.075 0.000 0.648 83 V HN 0.586 nan 8.190 nan 0.000 0.447 84 I N -0.392 120.146 120.570 -0.054 0.000 2.208 84 I HA -0.224 3.934 4.170 -0.020 0.000 0.245 84 I C 2.390 178.508 176.117 0.002 0.000 1.097 84 I CA 1.222 62.494 61.300 -0.048 0.000 1.363 84 I CB -0.477 37.427 38.000 -0.159 0.000 1.051 84 I HN 0.159 nan 8.210 nan 0.000 0.413 85 V N 1.069 120.984 119.914 0.002 0.000 2.237 85 V HA -0.308 3.800 4.120 -0.020 0.000 0.245 85 V C 2.700 178.858 176.094 0.106 0.000 1.046 85 V CA 2.391 64.721 62.300 0.051 0.000 1.007 85 V CB -0.909 30.941 31.823 0.045 0.000 0.638 85 V HN 0.623 nan 8.190 nan 0.000 0.445 86 S N -0.367 115.402 115.700 0.114 0.000 2.387 86 S HA -0.190 4.269 4.470 -0.020 0.000 0.230 86 S C 1.897 176.595 174.600 0.163 0.000 1.035 86 S CA 1.868 60.173 58.200 0.176 0.000 1.014 86 S CB -0.657 62.638 63.200 0.159 0.000 0.836 86 S HN 0.304 nan 8.310 nan 0.000 0.466 87 V N 1.314 121.299 119.914 0.118 0.000 2.407 87 V HA -0.080 4.028 4.120 -0.020 0.000 0.245 87 V C 2.960 179.124 176.094 0.117 0.000 1.041 87 V CA 2.062 64.431 62.300 0.116 0.000 1.040 87 V CB -1.128 30.753 31.823 0.097 0.000 0.671 87 V HN 0.664 nan 8.190 nan 0.000 0.455 88 T N 0.041 114.658 114.554 0.106 0.000 2.915 88 T HA -0.120 4.218 4.350 -0.020 0.000 0.269 88 T C 1.623 176.394 174.700 0.118 0.000 1.071 88 T CA 1.780 63.947 62.100 0.111 0.000 1.132 88 T CB -0.196 68.738 68.868 0.110 0.000 0.878 88 T HN 0.652 nan 8.240 nan 0.000 0.479 89 S N -0.609 115.165 115.700 0.124 0.000 2.575 89 S HA 0.486 4.944 4.470 -0.020 0.000 0.237 89 S C 1.196 175.867 174.600 0.119 0.000 0.975 89 S CA -0.099 58.171 58.200 0.117 0.000 0.960 89 S CB 0.507 63.787 63.200 0.133 0.000 0.822 89 S HN 0.468 nan 8.310 nan 0.000 0.472 90 G N 2.007 110.880 108.800 0.121 0.000 3.286 90 G HA2 0.379 4.327 3.960 -0.020 0.000 0.173 90 G HA3 0.379 4.327 3.960 -0.020 0.000 0.173 90 G C 0.914 175.849 174.900 0.059 0.000 1.704 90 G CA -0.392 44.769 45.100 0.101 0.000 1.041 90 G HN 0.306 nan 8.290 nan 0.000 0.561 91 L N 1.237 122.433 121.223 -0.046 0.000 2.043 91 L HA -0.109 4.219 4.340 -0.020 0.000 0.212 91 L C 0.068 176.959 176.870 0.034 0.000 1.075 91 L CA 1.533 56.296 54.840 -0.129 0.000 0.752 91 L CB -1.223 40.451 42.059 -0.641 0.000 0.891 91 L HN 0.270 nan 8.230 nan 0.000 0.432 92 P HA -0.210 nan 4.420 nan 0.000 0.216 92 P C 1.481 178.839 177.300 0.097 0.000 1.153 92 P CA 1.482 64.665 63.100 0.139 0.000 0.858 92 P CB 0.042 31.828 31.700 0.143 0.000 0.789 93 Q N -2.864 116.984 119.800 0.079 0.000 2.250 93 Q HA -0.113 4.215 4.340 -0.020 0.000 0.200 93 Q C 2.059 178.045 176.000 -0.023 0.000 0.941 93 Q CA 0.650 56.469 55.803 0.027 0.000 0.872 93 Q CB -0.490 28.266 28.738 0.030 0.000 0.965 93 Q HN 0.274 nan 8.270 nan 0.000 0.480 94 Y N 1.194 121.438 120.300 -0.093 0.000 2.145 94 Y HA -0.241 4.297 4.550 -0.020 0.000 0.286 94 Y C 2.059 177.850 175.900 -0.182 0.000 1.145 94 Y CA 1.736 59.752 58.100 -0.140 0.000 1.148 94 Y CB -0.001 38.394 38.460 -0.109 0.000 0.981 94 Y HN 0.014 nan 8.280 nan 0.000 0.507 95 M N -0.712 118.961 119.600 0.121 0.000 2.175 95 M HA -0.214 4.254 4.480 -0.020 0.000 0.264 95 M C 2.140 178.392 176.300 -0.079 0.000 1.063 95 M CA 1.565 56.939 55.300 0.123 0.000 1.119 95 M CB -0.388 32.367 32.600 0.257 0.000 1.377 95 M HN 0.311 nan 8.290 nan 0.000 0.415 96 L N -0.333 120.834 121.223 -0.092 0.000 2.005 96 L HA -0.210 4.118 4.340 -0.020 0.000 0.207 96 L C 2.487 179.165 176.870 -0.319 0.000 1.072 96 L CA 0.725 55.478 54.840 -0.145 0.000 0.744 96 L CB -0.641 41.368 42.059 -0.084 0.000 0.895 96 L HN 0.267 nan 8.230 nan 0.000 0.433 97 L N 0.069 121.059 121.223 -0.387 0.000 1.971 97 L HA -0.260 4.068 4.340 -0.020 0.000 0.215 97 L C 2.737 179.287 176.870 -0.534 0.000 1.072 97 L CA 1.936 56.482 54.840 -0.490 0.000 0.758 97 L CB -0.453 41.348 42.059 -0.429 0.000 0.889 97 L HN 0.096 nan 8.230 nan 0.000 0.433 98 R N -1.951 118.100 120.500 -0.748 0.000 2.148 98 R HA -0.048 4.281 4.340 -0.020 0.000 0.223 98 R C 1.504 177.207 176.300 -0.996 0.000 1.088 98 R CA 1.383 56.889 56.100 -0.990 0.000 0.985 98 R CB -0.095 29.291 30.300 -1.524 0.000 0.880 98 R HN 0.387 nan 8.270 nan 0.000 0.451 99 F N -1.140 118.612 119.950 -0.331 0.000 2.767 99 F HA 0.318 4.832 4.527 -0.020 0.000 0.323 99 F C 1.316 176.940 175.800 -0.295 0.000 1.091 99 F CA -0.680 57.083 58.000 -0.395 0.000 1.192 99 F CB -0.206 38.319 39.000 -0.791 0.000 1.056 99 F HN -0.135 nan 8.300 nan 0.000 0.571 100 G N 0.699 109.412 108.800 -0.145 0.000 2.606 100 G HA2 0.384 4.332 3.960 -0.020 0.000 0.252 100 G HA3 0.384 4.332 3.960 -0.020 0.000 0.252 100 G C 0.140 174.978 174.900 -0.104 0.000 1.206 100 G CA -0.099 44.936 45.100 -0.108 0.000 0.861 100 G HN 0.226 nan 8.290 nan 0.000 0.561 101 S N -0.213 115.456 115.700 -0.051 0.000 2.669 101 S HA 0.295 4.754 4.470 -0.020 0.000 0.270 101 S C 1.029 175.595 174.600 -0.056 0.000 1.225 101 S CA -0.473 57.711 58.200 -0.026 0.000 0.991 101 S CB 1.615 64.827 63.200 0.020 0.000 0.987 101 S HN 0.565 nan 8.310 nan 0.000 0.552 102 E N 1.169 121.371 120.200 0.002 0.000 2.070 102 E HA -0.175 4.164 4.350 -0.020 0.000 0.197 102 E C 2.336 178.956 176.600 0.033 0.000 1.004 102 E CA 1.780 58.215 56.400 0.058 0.000 0.805 102 E CB -1.142 28.633 29.700 0.125 0.000 0.744 102 E HN 0.807 nan 8.360 nan 0.000 0.451 103 A N 1.289 124.124 122.820 0.024 0.000 1.902 103 A HA -0.237 4.071 4.320 -0.020 0.000 0.217 103 A C 2.171 179.726 177.584 -0.048 0.000 1.181 103 A CA 1.660 53.700 52.037 0.005 0.000 0.623 103 A CB -0.509 18.502 19.000 0.019 0.000 0.818 103 A HN 0.253 nan 8.150 nan 0.000 0.443 104 Q N -0.367 119.417 119.800 -0.026 0.000 2.046 104 Q HA -0.158 4.170 4.340 -0.020 0.000 0.200 104 Q C 2.095 178.062 176.000 -0.054 0.000 0.975 104 Q CA 1.653 57.469 55.803 0.021 0.000 0.836 104 Q CB -0.210 28.602 28.738 0.123 0.000 0.896 104 Q HN 0.632 nan 8.270 nan 0.000 0.428 105 K N 0.296 120.562 120.400 -0.224 0.000 2.057 105 K HA -0.160 4.149 4.320 -0.020 0.000 0.207 105 K C 2.161 178.596 176.600 -0.275 0.000 1.049 105 K CA 1.016 57.012 56.287 -0.485 0.000 0.931 105 K CB -0.059 31.684 32.500 -1.262 0.000 0.714 105 K HN -0.080 nan 8.250 nan 0.000 0.440 106 R N 1.212 121.665 120.500 -0.078 0.000 2.092 106 R HA -0.034 4.294 4.340 -0.020 0.000 0.231 106 R C 2.074 178.345 176.300 -0.049 0.000 1.119 106 R CA 1.435 57.602 56.100 0.112 0.000 0.970 106 R CB -0.118 30.273 30.300 0.151 0.000 0.864 106 R HN 0.062 nan 8.270 nan 0.000 0.440 107 R N -1.733 118.663 120.500 -0.173 0.000 2.100 107 R HA -0.063 4.266 4.340 -0.020 0.000 0.220 107 R C 1.102 177.192 176.300 -0.350 0.000 1.091 107 R CA 1.335 57.232 56.100 -0.339 0.000 0.986 107 R CB 0.027 29.987 30.300 -0.567 0.000 0.888 107 R HN 0.243 nan 8.270 nan 0.000 0.444 108 Y N -1.072 119.265 120.300 0.061 0.000 2.506 108 Y HA 0.052 4.591 4.550 -0.020 0.000 0.287 108 Y C 1.666 177.585 175.900 0.032 0.000 1.147 108 Y CA -0.225 57.971 58.100 0.160 0.000 1.241 108 Y CB -0.683 37.923 38.460 0.244 0.000 1.279 108 Y HN -0.043 nan 8.280 nan 0.000 0.527 109 L N 0.048 121.336 121.223 0.108 0.000 2.012 109 L HA -0.155 4.173 4.340 -0.020 0.000 0.210 109 L C 2.120 178.999 176.870 0.014 0.000 1.073 109 L CA 1.597 56.442 54.840 0.008 0.000 0.748 109 L CB -0.965 40.983 42.059 -0.185 0.000 0.891 109 L HN 0.070 nan 8.230 nan 0.000 0.431 110 V N 1.257 121.179 119.914 0.013 0.000 2.255 110 V HA -0.212 3.896 4.120 -0.020 0.000 0.247 110 V C -0.177 175.849 176.094 -0.113 0.000 1.051 110 V CA 2.400 64.706 62.300 0.010 0.000 1.018 110 V CB -2.200 29.640 31.823 0.028 0.000 0.641 110 V HN 0.418 nan 8.190 nan 0.000 0.445 111 P HA -0.152 nan 4.420 nan 0.000 0.218 111 P C 1.892 179.049 177.300 -0.238 0.000 1.148 111 P CA 1.551 64.338 63.100 -0.521 0.000 0.822 111 P CB 0.020 30.887 31.700 -1.388 0.000 0.784 112 L N -0.448 120.755 121.223 -0.033 0.000 2.044 112 L HA -0.076 4.252 4.340 -0.020 0.000 0.205 112 L C 2.855 179.771 176.870 0.077 0.000 1.075 112 L CA 1.517 56.431 54.840 0.123 0.000 0.747 112 L CB -1.238 40.931 42.059 0.184 0.000 0.903 112 L HN -0.078 nan 8.230 nan 0.000 0.435 113 A N 0.122 122.970 122.820 0.047 0.000 1.908 113 A HA -0.219 4.089 4.320 -0.020 0.000 0.218 113 A C 2.315 179.920 177.584 0.036 0.000 1.181 113 A CA 1.580 53.646 52.037 0.048 0.000 0.627 113 A CB -0.517 18.516 19.000 0.056 0.000 0.818 113 A HN 0.332 nan 8.150 nan 0.000 0.445 114 R N -1.593 118.910 120.500 0.005 0.000 2.280 114 R HA 0.119 4.447 4.340 -0.020 0.000 0.207 114 R C 1.285 177.596 176.300 0.019 0.000 1.043 114 R CA 0.576 56.674 56.100 -0.003 0.000 1.006 114 R CB -0.205 30.069 30.300 -0.044 0.000 0.885 114 R HN 0.755 nan 8.270 nan 0.000 0.467 115 G N 1.034 109.861 108.800 0.045 0.000 2.137 115 G HA2 -0.289 3.659 3.960 -0.020 0.000 0.237 115 G HA3 -0.289 3.659 3.960 -0.020 0.000 0.237 115 G C 0.415 175.383 174.900 0.114 0.000 1.002 115 G CA 0.435 45.592 45.100 0.095 0.000 0.702 115 G HN 0.455 nan 8.290 nan 0.000 0.515 116 E N -1.743 118.486 120.200 0.048 0.000 2.230 116 E HA 0.073 4.412 4.350 -0.020 0.000 0.192 116 E C 0.605 177.372 176.600 0.279 0.000 0.987 116 E CA 0.592 57.019 56.400 0.046 0.000 0.841 116 E CB 0.280 29.877 29.700 -0.172 0.000 0.783 116 E HN 0.535 nan 8.360 nan 0.000 0.481 117 W N 0.293 121.640 121.300 0.080 0.000 2.864 117 W HA 0.432 5.080 4.660 -0.019 0.000 0.343 117 W C -0.312 176.298 176.519 0.152 0.000 1.109 117 W CA -1.215 56.197 57.345 0.111 0.000 1.192 117 W CB 0.780 30.271 29.460 0.052 0.000 1.426 117 W HN -0.203 nan 8.180 nan 0.000 0.529 118 I N 1.850 122.664 120.570 0.405 0.000 2.437 118 I HA 0.549 4.707 4.170 -0.020 0.000 0.298 118 I C 0.766 176.964 176.117 0.135 0.000 0.984 118 I CA -0.524 60.931 61.300 0.257 0.000 1.214 118 I CB 0.748 38.895 38.000 0.244 0.000 1.365 118 I HN 0.423 nan 8.210 nan 0.000 0.469 119 G N 3.486 112.344 108.800 0.096 0.000 2.471 119 G HA2 0.802 4.750 3.960 -0.020 0.000 0.332 119 G HA3 0.802 4.750 3.960 -0.020 0.000 0.332 119 G C -1.357 173.525 174.900 -0.030 0.000 1.176 119 G CA -0.533 44.575 45.100 0.014 0.000 0.949 119 G HN 0.788 nan 8.290 nan 0.000 0.488 120 A N -0.353 122.425 122.820 -0.071 0.000 2.486 120 A HA 0.686 4.994 4.320 -0.020 0.000 0.300 120 A C -1.906 175.799 177.584 0.202 0.000 1.048 120 A CA -0.588 51.473 52.037 0.040 0.000 0.696 120 A CB 1.693 20.663 19.000 -0.050 0.000 1.278 120 A HN 1.030 nan 8.150 nan 0.000 0.405 121 F N 2.249 122.261 119.950 0.102 0.000 2.402 121 F HA 0.575 5.090 4.527 -0.020 0.000 0.355 121 F C -0.552 175.333 175.800 0.142 0.000 1.123 121 F CA -1.119 56.952 58.000 0.118 0.000 1.021 121 F CB 1.221 40.284 39.000 0.104 0.000 1.160 121 F HN 0.570 nan 8.300 nan 0.000 0.451 122 C N 8.149 127.173 119.300 -0.459 0.000 2.239 122 C HA 0.534 4.983 4.460 -0.020 0.000 0.323 122 C C 0.679 175.353 174.990 -0.528 0.000 1.205 122 C CA -0.590 58.234 59.018 -0.325 0.000 1.584 122 C CB -0.003 27.686 27.740 -0.086 0.000 2.201 122 C HN 0.988 nan 8.230 nan 0.000 0.475 123 L N 2.729 123.724 121.223 -0.379 0.000 2.658 123 L HA 0.329 4.657 4.340 -0.020 0.000 0.201 123 L C 1.149 177.995 176.870 -0.041 0.000 1.050 123 L CA 1.181 55.881 54.840 -0.233 0.000 0.893 123 L CB -0.534 41.432 42.059 -0.154 0.000 1.503 123 L HN 0.554 nan 8.230 nan 0.000 0.485 124 T N 2.461 117.035 114.554 0.034 0.000 2.934 124 T HA 0.205 4.544 4.350 -0.020 0.000 0.306 124 T C -0.169 174.581 174.700 0.083 0.000 1.042 124 T CA 0.385 62.543 62.100 0.096 0.000 1.145 124 T CB 0.145 69.120 68.868 0.179 0.000 0.982 124 T HN 0.298 nan 8.240 nan 0.000 0.544 125 E N 2.988 123.238 120.200 0.083 0.000 2.410 125 E HA 0.248 4.587 4.350 -0.020 0.000 0.269 125 E C -1.878 174.771 176.600 0.082 0.000 0.937 125 E CA -2.328 54.107 56.400 0.059 0.000 0.793 125 E CB 1.546 31.263 29.700 0.028 0.000 1.314 125 E HN 0.190 nan 8.360 nan 0.000 0.447 126 P HA -0.260 nan 4.420 nan 0.000 0.216 126 P C 1.134 178.474 177.300 0.067 0.000 1.154 126 P CA 1.582 64.718 63.100 0.060 0.000 0.865 126 P CB 0.266 31.978 31.700 0.021 0.000 0.789 127 Q N -1.048 118.780 119.800 0.047 0.000 2.378 127 Q HA 0.202 4.531 4.340 -0.020 0.000 0.216 127 Q C 0.376 176.402 176.000 0.043 0.000 0.892 127 Q CA 0.509 56.337 55.803 0.041 0.000 0.931 127 Q CB -0.045 28.708 28.738 0.026 0.000 1.086 127 Q HN 0.060 nan 8.270 nan 0.000 0.528 128 A N 0.212 123.061 122.820 0.048 0.000 2.311 128 A HA 0.754 5.062 4.320 -0.020 0.000 0.306 128 A C 0.211 177.832 177.584 0.062 0.000 1.189 128 A CA -0.056 52.009 52.037 0.045 0.000 0.791 128 A CB 1.317 20.337 19.000 0.033 0.000 1.172 128 A HN 0.295 nan 8.150 nan 0.000 0.481 129 G N 0.248 109.082 108.800 0.057 0.000 2.451 129 G HA2 0.217 4.165 3.960 -0.020 0.000 0.188 129 G HA3 0.217 4.165 3.960 -0.020 0.000 0.188 129 G C 1.308 176.235 174.900 0.046 0.000 1.512 129 G CA 0.970 46.107 45.100 0.061 0.000 0.679 129 G HN 0.577 nan 8.290 nan 0.000 0.640 130 S N 0.633 116.351 115.700 0.029 0.000 2.402 130 S HA -0.017 4.441 4.470 -0.020 0.000 0.229 130 S C 0.848 175.462 174.600 0.024 0.000 1.021 130 S CA 0.994 59.206 58.200 0.022 0.000 0.974 130 S CB -0.070 63.135 63.200 0.009 0.000 0.800 130 S HN 0.416 nan 8.310 nan 0.000 0.484 131 D N 1.072 121.486 120.400 0.023 0.000 2.563 131 D HA 0.525 5.153 4.640 -0.020 0.000 0.222 131 D C 0.850 177.165 176.300 0.025 0.000 1.145 131 D CA -0.075 53.937 54.000 0.020 0.000 1.001 131 D CB 0.405 41.214 40.800 0.015 0.000 1.049 131 D HN 0.107 nan 8.370 nan 0.000 0.515 132 A N 3.819 126.657 122.820 0.031 0.000 1.940 132 A HA -0.221 4.088 4.320 -0.020 0.000 0.219 132 A C 2.059 179.656 177.584 0.021 0.000 1.176 132 A CA 1.239 53.298 52.037 0.036 0.000 0.631 132 A CB -0.277 18.755 19.000 0.054 0.000 0.814 132 A HN 0.518 nan 8.150 nan 0.000 0.446 133 K N 0.489 120.895 120.400 0.011 0.000 2.127 133 K HA -0.147 4.161 4.320 -0.020 0.000 0.208 133 K C 1.715 178.316 176.600 0.003 0.000 1.047 133 K CA 1.619 57.906 56.287 0.001 0.000 0.927 133 K CB -0.269 32.228 32.500 -0.004 0.000 0.716 133 K HN 0.659 nan 8.250 nan 0.000 0.450 134 S N 1.184 116.888 115.700 0.008 0.000 2.803 134 S HA 0.078 4.537 4.470 -0.020 0.000 0.228 134 S C 0.516 175.122 174.600 0.010 0.000 0.953 134 S CA -0.696 57.508 58.200 0.008 0.000 0.983 134 S CB -1.053 62.153 63.200 0.010 0.000 0.784 134 S HN 0.200 nan 8.310 nan 0.000 0.498 135 L N -1.013 120.216 121.223 0.010 0.000 2.467 135 L HA 0.487 4.815 4.340 -0.020 0.000 0.270 135 L C 1.063 177.937 176.870 0.006 0.000 1.205 135 L CA -0.083 54.762 54.840 0.009 0.000 0.828 135 L CB 0.199 42.262 42.059 0.006 0.000 1.101 135 L HN -0.057 nan 8.230 nan 0.000 0.479 136 R N 1.595 122.097 120.500 0.004 0.000 2.437 136 R HA 0.431 4.759 4.340 -0.020 0.000 0.257 136 R C 0.360 176.659 176.300 -0.001 0.000 0.927 136 R CA 0.190 56.291 56.100 0.002 0.000 1.078 136 R CB 0.433 30.733 30.300 -0.000 0.000 1.161 136 R HN 0.881 nan 8.270 nan 0.000 0.529 137 A N 2.127 124.945 122.820 -0.003 0.000 2.566 137 A HA -0.052 4.256 4.320 -0.020 0.000 0.245 137 A C -0.210 177.378 177.584 0.005 0.000 1.056 137 A CA 0.546 52.578 52.037 -0.007 0.000 0.757 137 A CB 0.015 19.010 19.000 -0.007 0.000 0.979 137 A HN 0.228 nan 8.150 nan 0.000 0.508 138 E N 0.772 120.969 120.200 -0.006 0.000 2.179 138 E HA 0.564 4.902 4.350 -0.020 0.000 0.275 138 E C -0.459 176.136 176.600 -0.008 0.000 0.945 138 E CA -0.393 56.011 56.400 0.005 0.000 0.792 138 E CB 1.626 31.327 29.700 0.001 0.000 1.125 138 E HN 0.775 nan 8.360 nan 0.000 0.397 139 A N 4.299 127.138 122.820 0.031 0.000 2.466 139 A HA 0.372 4.680 4.320 -0.020 0.000 0.291 139 A C -0.632 177.034 177.584 0.136 0.000 1.234 139 A CA -0.813 51.229 52.037 0.008 0.000 0.752 139 A CB 0.384 19.405 19.000 0.036 0.000 1.153 139 A HN 0.688 nan 8.150 nan 0.000 0.458 140 R N 1.811 122.385 120.500 0.124 0.000 2.474 140 R HA 0.629 4.957 4.340 -0.020 0.000 0.295 140 R C -0.663 175.744 176.300 0.178 0.000 0.980 140 R CA -0.687 55.498 56.100 0.143 0.000 0.934 140 R CB 1.304 31.644 30.300 0.067 0.000 1.101 140 R HN 0.543 nan 8.270 nan 0.000 0.469 141 R N 2.321 122.889 120.500 0.112 0.000 2.343 141 R HA 0.122 4.450 4.340 -0.020 0.000 0.326 141 R C -0.157 176.074 176.300 -0.115 0.000 1.055 141 R CA -0.097 55.923 56.100 -0.134 0.000 0.961 141 R CB 1.140 31.370 30.300 -0.117 0.000 0.978 141 R HN 0.483 nan 8.270 nan 0.000 0.443 142 V N 3.002 122.828 119.914 -0.147 0.000 3.420 142 V HA 0.231 4.340 4.120 -0.020 0.000 0.295 142 V C -0.694 175.377 176.094 -0.039 0.000 1.201 142 V CA -0.915 61.366 62.300 -0.032 0.000 0.995 142 V CB 1.702 33.571 31.823 0.076 0.000 1.244 142 V HN 0.642 nan 8.190 nan 0.000 0.466 143 K N 2.006 122.417 120.400 0.017 0.000 2.351 143 K HA 0.449 4.757 4.320 -0.020 0.000 0.287 143 K C 0.609 177.246 176.600 0.061 0.000 1.068 143 K CA 0.661 56.955 56.287 0.011 0.000 0.998 143 K CB -0.577 31.918 32.500 -0.009 0.000 0.968 143 K HN 1.287 nan 8.250 nan 0.000 0.464 144 G N 1.107 109.917 108.800 0.017 0.000 2.203 144 G HA2 -0.155 3.793 3.960 -0.020 0.000 0.263 144 G HA3 -0.155 3.793 3.960 -0.020 0.000 0.263 144 G C 0.508 175.467 174.900 0.098 0.000 1.012 144 G CA 0.432 45.563 45.100 0.051 0.000 0.749 144 G HN 1.141 nan 8.290 nan 0.000 0.512 145 G N -1.719 107.064 108.800 -0.027 0.000 2.619 145 G HA2 0.696 4.644 3.960 -0.020 0.000 0.146 145 G HA3 0.696 4.644 3.960 -0.020 0.000 0.146 145 G C -1.270 173.286 174.900 -0.574 0.000 1.192 145 G CA -0.268 44.723 45.100 -0.180 0.000 1.063 145 G HN 0.696 nan 8.290 nan 0.000 0.538 146 F N -0.920 118.849 119.950 -0.303 0.000 2.654 146 F HA 0.651 5.167 4.527 -0.020 0.000 0.308 146 F C -0.521 175.101 175.800 -0.297 0.000 1.108 146 F CA -0.740 57.096 58.000 -0.274 0.000 0.957 146 F CB 2.650 41.389 39.000 -0.436 0.000 1.309 146 F HN 0.295 nan 8.300 nan 0.000 0.446 147 V N 3.868 123.797 119.914 0.026 0.000 2.443 147 V HA 0.478 4.586 4.120 -0.020 0.000 0.293 147 V C -0.546 175.501 176.094 -0.079 0.000 1.021 147 V CA -0.672 61.624 62.300 -0.007 0.000 0.848 147 V CB 1.604 33.463 31.823 0.060 0.000 0.998 147 V HN 0.515 nan 8.190 nan 0.000 0.424 148 L N 4.797 125.930 121.223 -0.150 0.000 2.343 148 L HA 0.700 5.028 4.340 -0.020 0.000 0.275 148 L C -0.156 176.653 176.870 -0.102 0.000 1.056 148 L CA -0.461 54.279 54.840 -0.165 0.000 0.804 148 L CB 1.341 43.250 42.059 -0.250 0.000 1.203 148 L HN 0.556 nan 8.230 nan 0.000 0.440 149 N N 1.255 119.908 118.700 -0.079 0.000 2.324 149 N HA 0.743 5.471 4.740 -0.020 0.000 0.285 149 N C -0.541 174.934 175.510 -0.057 0.000 1.076 149 N CA -0.244 52.767 53.050 -0.065 0.000 0.864 149 N CB 2.741 41.201 38.487 -0.045 0.000 1.632 149 N HN 0.869 nan 8.380 nan 0.000 0.478 150 G N -0.404 108.358 108.800 -0.064 0.000 2.369 150 G HA2 0.235 4.183 3.960 -0.020 0.000 0.293 150 G HA3 0.235 4.183 3.960 -0.020 0.000 0.293 150 G C -2.096 172.764 174.900 -0.067 0.000 1.301 150 G CA -0.660 44.407 45.100 -0.055 0.000 0.913 150 G HN 0.329 nan 8.290 nan 0.000 0.540 151 V N 0.779 120.660 119.914 -0.054 0.000 2.709 151 V HA 0.747 4.855 4.120 -0.020 0.000 0.308 151 V C -0.912 175.157 176.094 -0.041 0.000 1.062 151 V CA -1.146 61.120 62.300 -0.058 0.000 0.901 151 V CB 1.989 33.779 31.823 -0.054 0.000 1.003 151 V HN 0.715 nan 8.190 nan 0.000 0.425 152 K N 2.568 122.944 120.400 -0.041 0.000 2.345 152 K HA 0.726 5.034 4.320 -0.020 0.000 0.255 152 K C -0.403 176.193 176.600 -0.006 0.000 0.934 152 K CA -0.370 55.907 56.287 -0.016 0.000 0.801 152 K CB 2.185 34.671 32.500 -0.023 0.000 1.137 152 K HN 0.872 nan 8.250 nan 0.000 0.424 153 S N -0.472 115.244 115.700 0.026 0.000 2.648 153 S HA 0.558 5.016 4.470 -0.020 0.000 0.305 153 S C -0.466 174.215 174.600 0.136 0.000 1.094 153 S CA -0.809 57.380 58.200 -0.018 0.000 0.983 153 S CB 0.786 63.936 63.200 -0.083 0.000 1.101 153 S HN 0.823 nan 8.310 nan 0.000 0.514 154 W N -0.270 121.047 121.300 0.030 0.000 4.435 154 W HA -0.125 4.522 4.660 -0.020 0.000 0.351 154 W C -0.633 175.911 176.519 0.042 0.000 1.319 154 W CA -0.357 57.007 57.345 0.033 0.000 0.791 154 W CB -1.473 28.008 29.460 0.034 0.000 2.419 154 W HN 0.473 nan 8.180 nan 0.000 1.406 155 I N 1.081 121.768 120.570 0.195 0.000 2.363 155 I HA 0.078 4.236 4.170 -0.020 0.000 0.292 155 I C 1.283 177.503 176.117 0.172 0.000 1.075 155 I CA 0.012 61.420 61.300 0.180 0.000 1.333 155 I CB -0.149 37.947 38.000 0.161 0.000 1.415 155 I HN -0.169 nan 8.210 nan 0.000 0.502 156 T N 5.322 119.975 114.554 0.165 0.000 2.853 156 T HA 0.104 4.442 4.350 -0.020 0.000 0.298 156 T C 1.078 175.861 174.700 0.138 0.000 0.978 156 T CA 0.210 62.392 62.100 0.136 0.000 1.152 156 T CB 0.422 69.337 68.868 0.079 0.000 0.914 156 T HN 0.756 nan 8.240 nan 0.000 0.539 157 S N 0.233 116.032 115.700 0.165 0.000 3.018 157 S HA -0.180 4.278 4.470 -0.020 0.000 0.274 157 S C 0.753 175.375 174.600 0.036 0.000 1.300 157 S CA 0.319 58.600 58.200 0.134 0.000 1.179 157 S CB -1.586 61.674 63.200 0.099 0.000 1.427 157 S HN 1.247 nan 8.310 nan 0.000 0.668 158 A N 0.631 123.486 122.820 0.059 0.000 2.567 158 A HA 0.459 4.767 4.320 -0.020 0.000 0.240 158 A C 1.734 179.025 177.584 -0.489 0.000 1.053 158 A CA 1.122 53.115 52.037 -0.073 0.000 0.755 158 A CB -0.637 18.365 19.000 0.004 0.000 0.978 158 A HN 2.071 nan 8.150 nan 0.000 0.507 159 G N 1.381 109.465 108.800 -1.193 0.000 2.179 159 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.260 159 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.260 159 G C 0.575 174.964 174.900 -0.852 0.000 0.977 159 G CA 0.839 45.125 45.100 -1.356 0.000 0.641 159 G HN 1.021 nan 8.290 nan 0.000 0.533 160 H N -0.782 118.073 119.070 -0.359 0.000 3.266 160 H HA 0.482 5.025 4.556 -0.023 0.000 0.246 160 H C 1.760 177.053 175.328 -0.059 0.000 0.998 160 H CA 0.592 56.495 56.048 -0.241 0.000 1.152 160 H CB 0.273 29.518 29.762 -0.862 0.000 1.466 160 H HN 0.678 nan 8.280 nan 0.000 0.481 161 A N 0.840 123.607 122.820 -0.089 0.000 2.407 161 A HA 0.098 4.406 4.320 -0.020 0.000 0.248 161 A C 0.892 178.324 177.584 -0.254 0.000 1.082 161 A CA 0.160 52.062 52.037 -0.225 0.000 0.785 161 A CB 0.362 18.989 19.000 -0.621 0.000 1.020 161 A HN 0.550 nan 8.150 nan 0.000 0.489 162 H N 0.912 119.801 119.070 -0.302 0.000 2.486 162 H HA 0.351 4.895 4.556 -0.020 0.000 0.287 162 H C 0.044 175.106 175.328 -0.444 0.000 1.010 162 H CA 0.622 56.436 56.048 -0.391 0.000 1.324 162 H CB 0.189 29.473 29.762 -0.797 0.000 1.446 162 H HN 0.442 nan 8.280 nan 0.000 0.537 163 L N 1.357 122.396 121.223 -0.305 0.000 2.341 163 L HA 0.325 4.653 4.340 -0.020 0.000 0.278 163 L C -1.948 174.693 176.870 -0.382 0.000 1.005 163 L CA -0.784 53.921 54.840 -0.225 0.000 0.818 163 L CB 1.024 43.058 42.059 -0.042 0.000 1.259 163 L HN 0.096 nan 8.230 nan 0.000 0.418 164 Y N 4.089 124.375 120.300 -0.023 0.000 2.331 164 Y HA 0.510 5.047 4.550 -0.021 0.000 0.334 164 Y C -0.191 175.716 175.900 0.012 0.000 0.960 164 Y CA -0.876 57.236 58.100 0.018 0.000 1.130 164 Y CB 2.034 40.514 38.460 0.034 0.000 1.164 164 Y HN 0.250 nan 8.280 nan 0.000 0.458 165 V N 5.638 125.653 119.914 0.170 0.000 2.322 165 V HA 0.201 4.310 4.120 -0.020 0.000 0.258 165 V C -0.216 175.909 176.094 0.052 0.000 1.074 165 V CA -0.653 61.737 62.300 0.149 0.000 0.909 165 V CB 0.246 32.238 31.823 0.283 0.000 1.090 165 V HN 0.518 nan 8.190 nan 0.000 0.486 166 V N 6.439 126.393 119.914 0.067 0.000 2.432 166 V HA 0.372 4.480 4.120 -0.020 0.000 0.275 166 V C 0.353 176.462 176.094 0.024 0.000 1.043 166 V CA -0.538 61.769 62.300 0.012 0.000 0.925 166 V CB 1.429 33.283 31.823 0.051 0.000 0.985 166 V HN 0.671 nan 8.190 nan 0.000 0.466 167 M N 5.063 124.613 119.600 -0.083 0.000 2.111 167 M HA 0.585 5.053 4.480 -0.020 0.000 0.351 167 M C 0.078 176.387 176.300 0.014 0.000 1.214 167 M CA -0.042 55.230 55.300 -0.047 0.000 1.120 167 M CB 0.423 32.962 32.600 -0.101 0.000 1.443 167 M HN 0.754 nan 8.290 nan 0.000 0.429 168 A N 4.556 127.441 122.820 0.108 0.000 2.386 168 A HA 0.943 5.251 4.320 -0.020 0.000 0.308 168 A C -0.266 177.383 177.584 0.109 0.000 1.128 168 A CA -0.935 51.174 52.037 0.120 0.000 0.789 168 A CB 1.617 20.714 19.000 0.162 0.000 1.325 168 A HN 0.819 nan 8.150 nan 0.000 0.437 169 R N -0.164 120.383 120.500 0.077 0.000 2.532 169 R HA 0.725 5.053 4.340 -0.020 0.000 0.295 169 R C -0.344 176.011 176.300 0.091 0.000 0.968 169 R CA -0.061 56.074 56.100 0.058 0.000 0.916 169 R CB 1.247 31.564 30.300 0.027 0.000 1.124 169 R HN 0.732 nan 8.270 nan 0.000 0.463 170 T N -1.872 112.735 114.554 0.089 0.000 2.926 170 T HA 0.230 4.569 4.350 -0.020 0.000 0.289 170 T C 0.745 175.494 174.700 0.083 0.000 1.054 170 T CA -1.011 61.165 62.100 0.127 0.000 1.015 170 T CB 1.709 70.697 68.868 0.200 0.000 1.167 170 T HN 0.577 nan 8.240 nan 0.000 0.526 171 E N 0.332 120.585 120.200 0.089 0.000 2.284 171 E HA -0.136 4.202 4.350 -0.020 0.000 0.200 171 E C 1.506 178.132 176.600 0.044 0.000 1.008 171 E CA 1.067 57.502 56.400 0.058 0.000 0.829 171 E CB -0.004 29.731 29.700 0.059 0.000 0.744 171 E HN 0.480 nan 8.360 nan 0.000 0.491 172 K N -0.533 119.897 120.400 0.051 0.000 2.379 172 K HA 0.172 4.480 4.320 -0.020 0.000 0.194 172 K C 1.079 177.678 176.600 -0.002 0.000 1.031 172 K CA 0.671 56.973 56.287 0.026 0.000 1.037 172 K CB 1.069 33.590 32.500 0.035 0.000 0.824 172 K HN 0.159 nan 8.250 nan 0.000 0.516 173 G N 0.819 109.619 108.800 0.000 0.000 2.347 173 G HA2 -0.035 3.914 3.960 -0.020 0.000 0.341 173 G HA3 -0.035 3.914 3.960 -0.020 0.000 0.341 173 G C -1.118 173.758 174.900 -0.041 0.000 1.287 173 G CA -1.100 43.984 45.100 -0.027 0.000 0.984 173 G HN 0.008 nan 8.290 nan 0.000 0.526 174 I N 1.460 121.994 120.570 -0.060 0.000 2.668 174 I HA 0.301 4.459 4.170 -0.020 0.000 0.285 174 I C 0.691 176.721 176.117 -0.145 0.000 1.168 174 I CA 0.550 61.807 61.300 -0.072 0.000 1.424 174 I CB 0.604 38.568 38.000 -0.061 0.000 1.377 174 I HN 0.421 nan 8.210 nan 0.000 0.560 175 S N 4.326 119.907 115.700 -0.197 0.000 2.671 175 S HA 0.777 5.236 4.470 -0.020 0.000 0.299 175 S C -0.388 173.921 174.600 -0.485 0.000 1.116 175 S CA -0.797 57.165 58.200 -0.397 0.000 0.912 175 S CB 2.027 64.848 63.200 -0.632 0.000 1.130 175 S HN 0.708 nan 8.310 nan 0.000 0.501 176 A N 1.231 123.751 122.820 -0.500 0.000 2.276 176 A HA 0.790 5.098 4.320 -0.020 0.000 0.316 176 A C -1.353 175.879 177.584 -0.587 0.000 1.229 176 A CA -0.316 51.532 52.037 -0.316 0.000 0.851 176 A CB -0.196 18.806 19.000 0.003 0.000 1.165 176 A HN 0.522 nan 8.150 nan 0.000 0.513 177 F N 1.565 121.482 119.950 -0.055 0.000 2.529 177 F HA 0.493 5.008 4.527 -0.020 0.000 0.320 177 F C -0.128 175.635 175.800 -0.062 0.000 1.118 177 F CA -0.657 57.284 58.000 -0.098 0.000 0.915 177 F CB 1.988 40.893 39.000 -0.159 0.000 1.161 177 F HN 0.377 nan 8.300 nan 0.000 0.445 178 L N 4.348 125.646 121.223 0.125 0.000 2.265 178 L HA 0.694 5.022 4.340 -0.020 0.000 0.288 178 L C -0.807 176.055 176.870 -0.015 0.000 1.058 178 L CA -0.764 54.056 54.840 -0.032 0.000 0.809 178 L CB 1.024 42.958 42.059 -0.208 0.000 1.179 178 L HN 0.279 nan 8.230 nan 0.000 0.429 179 V N 2.858 122.773 119.914 0.003 0.000 2.525 179 V HA 0.306 4.414 4.120 -0.020 0.000 0.299 179 V C -0.166 175.969 176.094 0.067 0.000 1.034 179 V CA -0.791 61.528 62.300 0.031 0.000 0.863 179 V CB 1.902 33.744 31.823 0.032 0.000 0.999 179 V HN 0.704 nan 8.190 nan 0.000 0.423 180 E N 2.503 122.716 120.200 0.022 0.000 2.319 180 E HA 0.345 4.683 4.350 -0.020 0.000 0.268 180 E C -0.246 176.313 176.600 -0.069 0.000 1.050 180 E CA -0.723 55.641 56.400 -0.061 0.000 0.878 180 E CB 1.609 31.292 29.700 -0.028 0.000 1.066 180 E HN 0.533 nan 8.360 nan 0.000 0.406 181 K N 0.395 120.669 120.400 -0.211 0.000 2.355 181 K HA 0.092 4.401 4.320 -0.020 0.000 0.270 181 K C 0.724 177.254 176.600 -0.117 0.000 1.003 181 K CA 1.052 57.310 56.287 -0.049 0.000 0.957 181 K CB 0.290 32.745 32.500 -0.075 0.000 0.939 181 K HN 0.707 nan 8.250 nan 0.000 0.482 182 G N 1.867 110.644 108.800 -0.038 0.000 2.254 182 G HA2 -0.238 3.711 3.960 -0.020 0.000 0.225 182 G HA3 -0.238 3.711 3.960 -0.020 0.000 0.225 182 G C 0.082 174.960 174.900 -0.036 0.000 1.003 182 G CA 0.190 45.268 45.100 -0.036 0.000 0.622 182 G HN 0.675 nan 8.290 nan 0.000 0.507 183 T N 4.110 118.640 114.554 -0.041 0.000 2.908 183 T HA 0.421 4.759 4.350 -0.020 0.000 0.301 183 T C -1.971 172.696 174.700 -0.055 0.000 1.019 183 T CA 0.159 62.245 62.100 -0.023 0.000 1.152 183 T CB 1.131 69.986 68.868 -0.021 0.000 0.966 183 T HN 0.189 nan 8.240 nan 0.000 0.540 184 P HA 0.262 nan 4.420 nan 0.000 0.265 184 P C 1.062 178.321 177.300 -0.069 0.000 1.193 184 P CA 0.683 63.755 63.100 -0.046 0.000 0.765 184 P CB 0.396 32.086 31.700 -0.017 0.000 0.823 185 G N 1.903 110.640 108.800 -0.106 0.000 2.234 185 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.235 185 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.235 185 G C -0.269 174.510 174.900 -0.201 0.000 0.997 185 G CA -0.260 44.765 45.100 -0.126 0.000 0.623 185 G HN 0.580 nan 8.290 nan 0.000 0.514 186 L N 3.005 124.073 121.223 -0.259 0.000 2.260 186 L HA 0.740 5.069 4.340 -0.020 0.000 0.289 186 L C 0.570 177.052 176.870 -0.647 0.000 1.057 186 L CA 0.360 54.940 54.840 -0.434 0.000 0.811 186 L CB 1.192 43.002 42.059 -0.415 0.000 1.184 186 L HN 0.663 nan 8.230 nan 0.000 0.429 187 S N 3.254 118.500 115.700 -0.756 0.000 2.745 187 S HA 0.822 5.280 4.470 -0.020 0.000 0.306 187 S C -0.854 173.100 174.600 -1.075 0.000 1.137 187 S CA -0.712 57.008 58.200 -0.801 0.000 0.900 187 S CB 1.507 64.482 63.200 -0.374 0.000 1.176 187 S HN 0.285 nan 8.310 nan 0.000 0.520 188 F N -0.333 119.528 119.950 -0.148 0.000 2.578 188 F HA 0.734 5.249 4.527 -0.020 0.000 0.311 188 F C 0.819 176.546 175.800 -0.122 0.000 1.094 188 F CA -0.569 57.342 58.000 -0.148 0.000 0.923 188 F CB 1.791 40.700 39.000 -0.153 0.000 1.230 188 F HN 0.994 nan 8.300 nan 0.000 0.450 189 G N 0.925 109.767 108.800 0.070 0.000 2.547 189 G HA2 0.476 4.424 3.960 -0.020 0.000 0.291 189 G HA3 0.476 4.424 3.960 -0.020 0.000 0.291 189 G C -0.438 174.451 174.900 -0.017 0.000 1.211 189 G CA -0.943 44.151 45.100 -0.012 0.000 0.950 189 G HN 0.513 nan 8.290 nan 0.000 0.504 190 R N 0.898 121.367 120.500 -0.052 0.000 2.490 190 R HA 0.178 4.506 4.340 -0.020 0.000 0.280 190 R C -2.097 174.141 176.300 -0.102 0.000 1.077 190 R CA -1.176 54.883 56.100 -0.069 0.000 1.065 190 R CB 0.684 30.943 30.300 -0.068 0.000 1.003 190 R HN 0.376 nan 8.270 nan 0.000 0.470 191 P HA -0.104 nan 4.420 nan 0.000 0.261 191 P C -0.552 176.666 177.300 -0.136 0.000 1.173 191 P CA 0.420 63.427 63.100 -0.156 0.000 0.760 191 P CB 0.469 31.952 31.700 -0.362 0.000 0.783 192 E N 2.513 122.633 120.200 -0.134 0.000 2.413 192 E HA 0.028 4.366 4.350 -0.020 0.000 0.263 192 E C 0.417 177.000 176.600 -0.028 0.000 1.015 192 E CA 0.189 56.500 56.400 -0.149 0.000 0.916 192 E CB 0.430 29.929 29.700 -0.335 0.000 0.947 192 E HN 0.402 nan 8.360 nan 0.000 0.440 193 E N 2.926 123.121 120.200 -0.008 0.000 2.003 193 E HA 0.110 4.448 4.350 -0.020 0.000 0.279 193 E C -0.144 176.532 176.600 0.126 0.000 1.132 193 E CA 0.038 56.469 56.400 0.051 0.000 0.888 193 E CB 0.470 30.183 29.700 0.023 0.000 1.056 193 E HN 0.261 nan 8.360 nan 0.000 0.399 194 K N 1.893 122.406 120.400 0.188 0.000 2.258 194 K HA 0.375 4.683 4.320 -0.020 0.000 0.236 194 K C 1.168 177.866 176.600 0.163 0.000 1.008 194 K CA -0.812 55.594 56.287 0.199 0.000 0.869 194 K CB 1.561 34.190 32.500 0.215 0.000 1.171 194 K HN 0.219 nan 8.250 nan 0.000 0.447 195 M N 0.424 120.074 119.600 0.084 0.000 2.117 195 M HA -0.088 4.380 4.480 -0.020 0.000 0.262 195 M C 0.488 176.705 176.300 -0.137 0.000 1.065 195 M CA 2.054 57.373 55.300 0.031 0.000 1.114 195 M CB 0.061 32.664 32.600 0.004 0.000 1.361 195 M HN 0.880 nan 8.290 nan 0.000 0.408 196 G N -1.585 107.067 108.800 -0.248 0.000 3.058 196 G HA2 0.441 4.390 3.960 -0.020 0.000 0.282 196 G HA3 0.441 4.390 3.960 -0.020 0.000 0.282 196 G C -0.336 174.327 174.900 -0.395 0.000 1.248 196 G CA -0.707 44.094 45.100 -0.498 0.000 0.822 196 G HN 0.373 nan 8.290 nan 0.000 0.579 197 L N 0.861 121.919 121.223 -0.275 0.000 3.742 197 L HA -0.250 4.079 4.340 -0.020 0.000 0.431 197 L C 1.658 178.512 176.870 -0.027 0.000 1.220 197 L CA -0.026 54.742 54.840 -0.120 0.000 0.863 197 L CB -1.307 40.712 42.059 -0.067 0.000 1.751 197 L HN 0.647 nan 8.230 nan 0.000 0.922 198 H N 0.260 119.350 119.070 0.034 0.000 2.289 198 H HA -0.189 4.365 4.556 -0.004 0.000 0.296 198 H C 2.096 177.502 175.328 0.130 0.000 1.091 198 H CA 1.962 58.052 56.048 0.069 0.000 1.274 198 H CB -0.013 29.774 29.762 0.041 0.000 1.364 198 H HN 0.663 nan 8.280 nan 0.000 0.490 199 A N 0.965 123.906 122.820 0.201 0.000 2.067 199 A HA 0.117 4.425 4.320 -0.020 0.000 0.219 199 A C 1.726 179.313 177.584 0.004 0.000 1.158 199 A CA 0.813 52.913 52.037 0.105 0.000 0.661 199 A CB -0.383 18.628 19.000 0.019 0.000 0.801 199 A HN 0.359 nan 8.150 nan 0.000 0.452 200 A N 0.997 123.842 122.820 0.040 0.000 2.922 200 A HA 0.391 4.699 4.320 -0.020 0.000 0.298 200 A C -0.227 177.494 177.584 0.228 0.000 1.588 200 A CA -0.533 51.520 52.037 0.026 0.000 1.288 200 A CB -1.033 17.950 19.000 -0.029 0.000 1.130 200 A HN 0.643 nan 8.150 nan 0.000 0.557 201 H N 1.668 120.849 119.070 0.186 0.000 3.034 201 H HA 0.197 4.741 4.556 -0.021 0.000 0.324 201 H C 0.562 175.980 175.328 0.149 0.000 1.015 201 H CA 0.977 57.136 56.048 0.186 0.000 1.429 201 H CB 0.559 30.469 29.762 0.247 0.000 1.429 201 H HN 0.643 nan 8.280 nan 0.000 0.585 202 T N 0.665 115.350 114.554 0.218 0.000 2.886 202 T HA 0.767 5.105 4.350 -0.020 0.000 0.292 202 T C -0.459 174.264 174.700 0.039 0.000 1.012 202 T CA -0.850 61.348 62.100 0.164 0.000 0.982 202 T CB 2.226 71.252 68.868 0.264 0.000 1.018 202 T HN 0.769 nan 8.240 nan 0.000 0.451 203 A N 1.686 124.511 122.820 0.010 0.000 2.536 203 A HA 0.738 5.047 4.320 -0.020 0.000 0.293 203 A C -0.984 176.571 177.584 -0.049 0.000 1.119 203 A CA -1.029 50.966 52.037 -0.071 0.000 0.654 203 A CB 0.822 19.798 19.000 -0.040 0.000 1.291 203 A HN 0.880 nan 8.150 nan 0.000 0.439 204 E N -0.407 119.750 120.200 -0.072 0.000 2.383 204 E HA 0.449 4.787 4.350 -0.020 0.000 0.264 204 E C -1.181 175.444 176.600 0.043 0.000 1.050 204 E CA -0.033 56.337 56.400 -0.050 0.000 0.896 204 E CB 0.984 30.633 29.700 -0.086 0.000 0.982 204 E HN 0.348 nan 8.360 nan 0.000 0.424 205 V N 4.822 124.743 119.914 0.010 0.000 2.380 205 V HA 0.288 4.396 4.120 -0.020 0.000 0.286 205 V C -0.586 175.430 176.094 -0.131 0.000 1.015 205 V CA -0.625 61.670 62.300 -0.008 0.000 0.834 205 V CB 1.260 33.089 31.823 0.010 0.000 1.009 205 V HN 0.603 nan 8.190 nan 0.000 0.428 206 R N 4.823 125.188 120.500 -0.224 0.000 2.297 206 R HA 0.709 5.037 4.340 -0.020 0.000 0.308 206 R C -1.241 174.909 176.300 -0.251 0.000 1.029 206 R CA -0.505 55.469 56.100 -0.211 0.000 0.929 206 R CB 1.176 31.355 30.300 -0.202 0.000 1.046 206 R HN 0.505 nan 8.270 nan 0.000 0.461 207 L N 2.389 123.503 121.223 -0.181 0.000 2.366 207 L HA 0.311 4.639 4.340 -0.020 0.000 0.266 207 L C -0.334 176.458 176.870 -0.130 0.000 1.010 207 L CA 0.034 54.771 54.840 -0.171 0.000 0.879 207 L CB 1.429 43.399 42.059 -0.149 0.000 1.228 207 L HN 0.597 nan 8.230 nan 0.000 0.439 208 E N 3.718 123.841 120.200 -0.129 0.000 2.063 208 E HA 0.234 4.572 4.350 -0.020 0.000 0.265 208 E C -0.499 176.056 176.600 -0.075 0.000 0.919 208 E CA -0.316 56.027 56.400 -0.095 0.000 0.756 208 E CB 0.493 30.135 29.700 -0.095 0.000 1.120 208 E HN 0.352 nan 8.360 nan 0.000 0.414 209 E N 1.161 121.327 120.200 -0.057 0.000 2.230 209 E HA -0.158 4.180 4.350 -0.020 0.000 0.206 209 E C -0.973 175.616 176.600 -0.018 0.000 1.309 209 E CA 0.487 56.869 56.400 -0.030 0.000 0.697 209 E CB -1.404 28.283 29.700 -0.022 0.000 1.146 209 E HN 0.239 nan 8.360 nan 0.000 0.363 210 V N 1.851 121.739 119.914 -0.043 0.000 2.406 210 V HA 0.304 4.412 4.120 -0.020 0.000 0.272 210 V C 0.366 176.459 176.094 -0.001 0.000 1.043 210 V CA -0.454 61.823 62.300 -0.038 0.000 0.915 210 V CB 0.637 32.397 31.823 -0.105 0.000 0.988 210 V HN 0.300 nan 8.190 nan 0.000 0.466 211 F N 6.513 126.425 119.950 -0.062 0.000 2.404 211 F HA 0.653 5.168 4.527 -0.020 0.000 0.345 211 F C -0.274 175.516 175.800 -0.018 0.000 1.110 211 F CA -0.282 57.695 58.000 -0.037 0.000 1.130 211 F CB 1.199 40.186 39.000 -0.023 0.000 1.129 211 F HN 0.246 nan 8.300 nan 0.000 0.500 212 V N 8.324 127.637 119.914 -1.002 0.000 2.483 212 V HA 0.377 4.485 4.120 -0.020 0.000 0.297 212 V C -2.105 173.461 176.094 -0.881 0.000 1.027 212 V CA -1.847 60.038 62.300 -0.692 0.000 0.855 212 V CB 1.596 33.194 31.823 -0.374 0.000 0.995 212 V HN 0.669 nan 8.190 nan 0.000 0.424 213 P HA 0.081 nan 4.420 nan 0.000 0.269 213 P C 0.626 177.970 177.300 0.073 0.000 1.215 213 P CA 0.070 63.091 63.100 -0.132 0.000 0.780 213 P CB 1.399 33.188 31.700 0.147 0.000 0.898 214 E N 2.528 122.805 120.200 0.129 0.000 2.169 214 E HA -0.272 4.067 4.350 -0.020 0.000 0.202 214 E C 1.599 178.342 176.600 0.239 0.000 1.016 214 E CA 2.403 58.930 56.400 0.212 0.000 0.817 214 E CB -0.590 29.185 29.700 0.124 0.000 0.736 214 E HN 0.594 nan 8.360 nan 0.000 0.462 215 E N -0.706 119.604 120.200 0.184 0.000 2.265 215 E HA -0.156 4.182 4.350 -0.020 0.000 0.196 215 E C 0.920 177.644 176.600 0.207 0.000 0.996 215 E CA 1.135 57.641 56.400 0.177 0.000 0.832 215 E CB -0.277 29.517 29.700 0.157 0.000 0.756 215 E HN 0.193 nan 8.360 nan 0.000 0.491 216 N N 0.708 119.539 118.700 0.219 0.000 2.362 216 N HA 0.117 4.845 4.740 -0.020 0.000 0.211 216 N C -0.844 174.800 175.510 0.224 0.000 1.170 216 N CA -0.065 53.119 53.050 0.223 0.000 0.828 216 N CB 0.306 38.899 38.487 0.177 0.000 1.034 216 N HN 0.149 nan 8.380 nan 0.000 0.475 217 L N 0.449 121.795 121.223 0.205 0.000 2.289 217 L HA 0.517 4.845 4.340 -0.020 0.000 0.285 217 L C -0.882 175.995 176.870 0.012 0.000 1.049 217 L CA -0.934 53.950 54.840 0.072 0.000 0.804 217 L CB 0.868 42.993 42.059 0.110 0.000 1.195 217 L HN -0.063 nan 8.230 nan 0.000 0.428 218 L N 6.795 127.969 121.223 -0.082 0.000 2.262 218 L HA 0.833 5.161 4.340 -0.020 0.000 0.288 218 L C 0.426 177.285 176.870 -0.020 0.000 1.035 218 L CA 1.084 55.906 54.840 -0.031 0.000 0.820 218 L CB 0.191 42.242 42.059 -0.013 0.000 1.204 218 L HN 1.045 nan 8.230 nan 0.000 0.424 219 G N 3.961 112.750 108.800 -0.017 0.000 2.632 219 G HA2 -0.191 3.757 3.960 -0.020 0.000 0.224 219 G HA3 -0.191 3.757 3.960 -0.020 0.000 0.224 219 G C -0.489 174.504 174.900 0.154 0.000 1.341 219 G CA -0.348 44.776 45.100 0.040 0.000 0.880 219 G HN 0.702 nan 8.290 nan 0.000 0.566 220 E N 0.893 121.236 120.200 0.239 0.000 2.316 220 E HA 0.294 4.632 4.350 -0.020 0.000 0.275 220 E C 0.644 177.245 176.600 0.002 0.000 1.029 220 E CA -0.193 56.264 56.400 0.095 0.000 0.871 220 E CB 1.075 30.814 29.700 0.064 0.000 1.022 220 E HN 0.544 nan 8.360 nan 0.000 0.418 221 E N 1.052 121.248 120.200 -0.007 0.000 2.452 221 E HA -0.027 4.311 4.350 -0.020 0.000 0.261 221 E C 0.661 177.210 176.600 -0.085 0.000 0.987 221 E CA 0.824 57.191 56.400 -0.054 0.000 0.926 221 E CB 0.205 29.935 29.700 0.050 0.000 0.934 221 E HN 0.769 nan 8.360 nan 0.000 0.452 222 G N 3.938 112.657 108.800 -0.134 0.000 2.148 222 G HA2 -0.302 3.646 3.960 -0.020 0.000 0.254 222 G HA3 -0.302 3.646 3.960 -0.020 0.000 0.254 222 G C 0.798 175.572 174.900 -0.210 0.000 0.981 222 G CA 0.642 45.663 45.100 -0.132 0.000 0.670 222 G HN 0.571 nan 8.290 nan 0.000 0.528 223 R N 0.260 120.559 120.500 -0.334 0.000 2.535 223 R HA 0.385 4.713 4.340 -0.020 0.000 0.323 223 R C 2.313 178.043 176.300 -0.949 0.000 0.979 223 R CA 1.392 57.134 56.100 -0.597 0.000 1.120 223 R CB -0.581 29.333 30.300 -0.643 0.000 1.306 223 R HN 0.336 nan 8.270 nan 0.000 0.540 224 G N 0.907 109.390 108.800 -0.528 0.000 2.440 224 G HA2 -0.257 3.691 3.960 -0.020 0.000 0.218 224 G HA3 -0.257 3.691 3.960 -0.020 0.000 0.218 224 G C 1.089 175.869 174.900 -0.200 0.000 1.154 224 G CA 0.831 45.747 45.100 -0.306 0.000 0.767 224 G HN 0.320 nan 8.290 nan 0.000 0.552 225 L N 1.136 122.249 121.223 -0.183 0.000 2.201 225 L HA 0.213 4.541 4.340 -0.020 0.000 0.212 225 L C 2.982 179.786 176.870 -0.110 0.000 1.105 225 L CA 1.692 56.482 54.840 -0.083 0.000 0.775 225 L CB -0.434 41.583 42.059 -0.070 0.000 0.913 225 L HN 0.242 nan 8.230 nan 0.000 0.440 226 A N -1.670 120.994 122.820 -0.260 0.000 1.897 226 A HA -0.172 4.136 4.320 -0.020 0.000 0.215 226 A C 2.021 179.530 177.584 -0.125 0.000 1.181 226 A CA 1.278 53.178 52.037 -0.229 0.000 0.620 226 A CB -0.797 17.997 19.000 -0.344 0.000 0.821 226 A HN 0.448 nan 8.150 nan 0.000 0.443 227 Y N 0.152 120.323 120.300 -0.216 0.000 2.181 227 Y HA -0.100 4.438 4.550 -0.020 0.000 0.288 227 Y C 2.944 178.911 175.900 0.112 0.000 1.146 227 Y CA 0.314 58.286 58.100 -0.214 0.000 1.164 227 Y CB -1.257 36.978 38.460 -0.374 0.000 0.982 227 Y HN 0.323 nan 8.280 nan 0.000 0.515 228 A N 0.398 123.340 122.820 0.203 0.000 1.858 228 A HA -0.138 4.171 4.320 -0.020 0.000 0.216 228 A C 2.215 179.791 177.584 -0.013 0.000 1.190 228 A CA 1.623 53.714 52.037 0.091 0.000 0.617 228 A CB -1.236 17.897 19.000 0.223 0.000 0.827 228 A HN 0.448 nan 8.150 nan 0.000 0.443 229 L N -0.578 120.650 121.223 0.010 0.000 2.549 229 L HA -0.133 4.195 4.340 -0.020 0.000 0.230 229 L C 2.740 179.576 176.870 -0.056 0.000 1.162 229 L CA 0.571 55.392 54.840 -0.032 0.000 0.834 229 L CB -0.578 41.468 42.059 -0.022 0.000 0.947 229 L HN 0.459 nan 8.230 nan 0.000 0.452 230 A N 0.360 123.188 122.820 0.013 0.000 1.970 230 A HA 0.042 4.350 4.320 -0.020 0.000 0.216 230 A C 2.312 179.723 177.584 -0.288 0.000 1.170 230 A CA 1.281 53.352 52.037 0.056 0.000 0.645 230 A CB -0.641 18.614 19.000 0.426 0.000 0.816 230 A HN 0.395 nan 8.150 nan 0.000 0.447 231 G N -1.006 107.450 108.800 -0.573 0.000 2.880 231 G HA2 0.171 4.119 3.960 -0.020 0.000 0.209 231 G HA3 0.171 4.119 3.960 -0.020 0.000 0.209 231 G C 1.244 175.818 174.900 -0.543 0.000 1.157 231 G CA 0.558 44.929 45.100 -1.215 0.000 0.779 231 G HN 0.331 nan 8.290 nan 0.000 0.539 232 L N 1.029 122.058 121.223 -0.323 0.000 2.042 232 L HA -0.049 4.280 4.340 -0.020 0.000 0.210 232 L C 2.075 178.859 176.870 -0.144 0.000 1.076 232 L CA 1.832 56.561 54.840 -0.185 0.000 0.749 232 L CB -0.275 41.707 42.059 -0.128 0.000 0.893 232 L HN 0.065 nan 8.230 nan 0.000 0.432 233 D N -1.356 118.914 120.400 -0.216 0.000 2.144 233 D HA -0.132 4.496 4.640 -0.020 0.000 0.199 233 D C 2.310 178.657 176.300 0.079 0.000 0.984 233 D CA 1.440 55.296 54.000 -0.239 0.000 0.834 233 D CB -0.060 40.288 40.800 -0.753 0.000 0.955 233 D HN 0.296 nan 8.370 nan 0.000 0.465 234 S N -0.252 115.516 115.700 0.113 0.000 2.371 234 S HA -0.025 4.433 4.470 -0.020 0.000 0.224 234 S C 2.126 176.925 174.600 0.331 0.000 1.029 234 S CA 1.015 59.403 58.200 0.313 0.000 0.978 234 S CB -0.494 62.764 63.200 0.098 0.000 0.833 234 S HN 0.388 nan 8.310 nan 0.000 0.466 235 G N 1.832 110.708 108.800 0.127 0.000 2.440 235 G HA2 -0.214 3.734 3.960 -0.020 0.000 0.218 235 G HA3 -0.214 3.734 3.960 -0.020 0.000 0.218 235 G C 1.487 176.471 174.900 0.139 0.000 1.154 235 G CA 0.483 45.672 45.100 0.148 0.000 0.767 235 G HN 0.397 nan 8.290 nan 0.000 0.552 236 R N -0.369 120.185 120.500 0.090 0.000 2.115 236 R HA 0.027 4.355 4.340 -0.020 0.000 0.230 236 R C 2.636 178.978 176.300 0.070 0.000 1.111 236 R CA 0.881 57.008 56.100 0.046 0.000 0.976 236 R CB -0.356 29.954 30.300 0.017 0.000 0.870 236 R HN 0.303 nan 8.270 nan 0.000 0.445 237 V N 0.099 120.115 119.914 0.169 0.000 2.358 237 V HA -0.155 3.953 4.120 -0.020 0.000 0.246 237 V C 2.353 178.413 176.094 -0.057 0.000 1.047 237 V CA 2.125 64.506 62.300 0.134 0.000 1.035 237 V CB -0.838 31.175 31.823 0.317 0.000 0.658 237 V HN 0.533 nan 8.190 nan 0.000 0.452 238 G N -0.321 108.463 108.800 -0.026 0.000 2.422 238 G HA2 -0.187 3.761 3.960 -0.020 0.000 0.218 238 G HA3 -0.187 3.761 3.960 -0.020 0.000 0.218 238 G C 1.645 176.459 174.900 -0.143 0.000 1.146 238 G CA 1.207 46.140 45.100 -0.278 0.000 0.769 238 G HN 0.393 nan 8.290 nan 0.000 0.547 239 V N 1.368 121.260 119.914 -0.038 0.000 2.453 239 V HA -0.052 4.056 4.120 -0.020 0.000 0.247 239 V C 3.280 179.319 176.094 -0.092 0.000 1.048 239 V CA 1.758 64.026 62.300 -0.054 0.000 1.049 239 V CB -0.636 31.108 31.823 -0.132 0.000 0.672 239 V HN 0.468 nan 8.190 nan 0.000 0.457 240 A N 0.328 123.098 122.820 -0.084 0.000 1.883 240 A HA -0.175 4.133 4.320 -0.020 0.000 0.217 240 A C 2.455 179.990 177.584 -0.081 0.000 1.186 240 A CA 2.241 54.238 52.037 -0.066 0.000 0.624 240 A CB -0.881 18.099 19.000 -0.033 0.000 0.822 240 A HN 0.566 nan 8.150 nan 0.000 0.444 241 A N -0.818 121.920 122.820 -0.136 0.000 1.908 241 A HA -0.244 4.065 4.320 -0.020 0.000 0.218 241 A C 2.126 179.640 177.584 -0.116 0.000 1.181 241 A CA 1.807 53.746 52.037 -0.164 0.000 0.627 241 A CB -0.601 18.214 19.000 -0.308 0.000 0.818 241 A HN 0.676 nan 8.150 nan 0.000 0.445 242 Q N -0.773 118.968 119.800 -0.098 0.000 2.119 242 Q HA -0.048 4.280 4.340 -0.020 0.000 0.201 242 Q C 2.425 178.419 176.000 -0.009 0.000 0.972 242 Q CA 1.234 57.015 55.803 -0.037 0.000 0.847 242 Q CB -0.387 28.355 28.738 0.007 0.000 0.903 242 Q HN 0.691 nan 8.270 nan 0.000 0.433 243 A N 0.403 123.205 122.820 -0.029 0.000 1.908 243 A HA -0.160 4.148 4.320 -0.020 0.000 0.218 243 A C 2.328 179.904 177.584 -0.014 0.000 1.181 243 A CA 1.436 53.459 52.037 -0.023 0.000 0.627 243 A CB -0.749 18.219 19.000 -0.053 0.000 0.818 243 A HN 0.218 nan 8.150 nan 0.000 0.445 244 V N -0.034 119.864 119.914 -0.027 0.000 2.343 244 V HA -0.201 3.907 4.120 -0.020 0.000 0.247 244 V C 2.827 178.910 176.094 -0.019 0.000 1.051 244 V CA 1.980 64.263 62.300 -0.029 0.000 1.036 244 V CB -1.558 30.239 31.823 -0.043 0.000 0.654 244 V HN 0.615 nan 8.190 nan 0.000 0.451 245 G N 0.008 108.802 108.800 -0.010 0.000 2.446 245 G HA2 -0.244 3.705 3.960 -0.020 0.000 0.217 245 G HA3 -0.244 3.705 3.960 -0.020 0.000 0.217 245 G C 1.582 176.508 174.900 0.044 0.000 1.168 245 G CA 1.166 46.276 45.100 0.016 0.000 0.771 245 G HN 0.491 nan 8.290 nan 0.000 0.551 246 I N 1.441 122.060 120.570 0.081 0.000 2.208 246 I HA -0.224 3.934 4.170 -0.020 0.000 0.245 246 I C 3.292 179.423 176.117 0.023 0.000 1.097 246 I CA 1.070 62.464 61.300 0.158 0.000 1.363 246 I CB -0.227 37.879 38.000 0.177 0.000 1.051 246 I HN 0.258 nan 8.210 nan 0.000 0.413 247 A N 0.511 123.339 122.820 0.013 0.000 1.902 247 A HA -0.227 4.081 4.320 -0.020 0.000 0.217 247 A C 2.456 180.042 177.584 0.004 0.000 1.181 247 A CA 1.577 53.616 52.037 0.004 0.000 0.623 247 A CB -0.608 18.385 19.000 -0.012 0.000 0.818 247 A HN 0.310 nan 8.150 nan 0.000 0.443 248 R N -0.707 119.789 120.500 -0.006 0.000 2.073 248 R HA -0.121 4.207 4.340 -0.020 0.000 0.234 248 R C 2.349 178.658 176.300 0.014 0.000 1.134 248 R CA 1.495 57.625 56.100 0.050 0.000 0.952 248 R CB -0.742 29.574 30.300 0.027 0.000 0.850 248 R HN 0.495 nan 8.270 nan 0.000 0.433 249 G N 0.112 108.811 108.800 -0.168 0.000 2.514 249 G HA2 -0.355 3.593 3.960 -0.020 0.000 0.217 249 G HA3 -0.355 3.593 3.960 -0.020 0.000 0.217 249 G C 1.495 176.075 174.900 -0.534 0.000 1.198 249 G CA 1.140 45.980 45.100 -0.433 0.000 0.780 249 G HN 0.507 nan 8.290 nan 0.000 0.565 250 A N 0.296 122.737 122.820 -0.632 0.000 1.877 250 A HA 0.032 4.341 4.320 -0.020 0.000 0.216 250 A C 2.228 179.796 177.584 -0.027 0.000 1.186 250 A CA 1.803 53.683 52.037 -0.262 0.000 0.620 250 A CB -0.637 18.324 19.000 -0.064 0.000 0.822 250 A HN 0.518 nan 8.150 nan 0.000 0.443 251 F N 1.288 121.186 119.950 -0.086 0.000 2.126 251 F HA -0.210 4.305 4.527 -0.020 0.000 0.299 251 F C 2.151 177.956 175.800 0.008 0.000 1.096 251 F CA 2.300 60.293 58.000 -0.011 0.000 1.255 251 F CB -0.358 38.643 39.000 0.002 0.000 0.997 251 F HN 0.402 nan 8.300 nan 0.000 0.479 252 E N 0.627 120.752 120.200 -0.125 0.000 2.051 252 E HA -0.226 4.112 4.350 -0.020 0.000 0.192 252 E C 2.393 178.892 176.600 -0.170 0.000 0.991 252 E CA 1.870 58.147 56.400 -0.204 0.000 0.799 252 E CB -0.395 29.291 29.700 -0.023 0.000 0.748 252 E HN 0.508 nan 8.360 nan 0.000 0.449 253 I N 1.324 121.853 120.570 -0.068 0.000 2.226 253 I HA -0.280 3.878 4.170 -0.020 0.000 0.245 253 I C 2.620 178.750 176.117 0.021 0.000 1.100 253 I CA 1.052 62.362 61.300 0.017 0.000 1.374 253 I CB -0.381 37.666 38.000 0.078 0.000 1.057 253 I HN 0.082 nan 8.210 nan 0.000 0.413 254 A N 0.738 123.537 122.820 -0.036 0.000 1.898 254 A HA -0.245 4.063 4.320 -0.020 0.000 0.216 254 A C 2.414 179.976 177.584 -0.037 0.000 1.181 254 A CA 1.821 53.863 52.037 0.008 0.000 0.620 254 A CB -0.527 18.476 19.000 0.005 0.000 0.819 254 A HN 0.354 nan 8.150 nan 0.000 0.442 255 K N -0.190 120.044 120.400 -0.276 0.000 2.032 255 K HA -0.137 4.171 4.320 -0.020 0.000 0.209 255 K C 2.174 178.704 176.600 -0.116 0.000 1.048 255 K CA 1.408 57.519 56.287 -0.294 0.000 0.927 255 K CB -0.378 31.746 32.500 -0.627 0.000 0.712 255 K HN 0.342 nan 8.250 nan 0.000 0.441 256 A N 0.482 123.251 122.820 -0.086 0.000 1.877 256 A HA -0.214 4.094 4.320 -0.020 0.000 0.216 256 A C 2.102 179.710 177.584 0.040 0.000 1.186 256 A CA 1.581 53.607 52.037 -0.018 0.000 0.620 256 A CB -1.085 17.916 19.000 0.003 0.000 0.822 256 A HN 0.580 nan 8.150 nan 0.000 0.443 257 Y N 0.678 120.964 120.300 -0.022 0.000 2.151 257 Y HA -0.187 4.352 4.550 -0.018 0.000 0.284 257 Y C 2.624 178.530 175.900 0.010 0.000 1.166 257 Y CA 1.291 59.399 58.100 0.014 0.000 1.163 257 Y CB -0.499 37.992 38.460 0.051 0.000 0.974 257 Y HN 0.310 nan 8.280 nan 0.000 0.511 258 A N -0.642 122.213 122.820 0.059 0.000 2.125 258 A HA -0.161 4.147 4.320 -0.020 0.000 0.219 258 A C 2.008 179.556 177.584 -0.060 0.000 1.156 258 A CA 1.723 53.763 52.037 0.004 0.000 0.671 258 A CB -0.634 18.400 19.000 0.056 0.000 0.794 258 A HN 0.581 nan 8.150 nan 0.000 0.459 259 E N -0.166 119.991 120.200 -0.071 0.000 2.140 259 E HA -0.063 4.275 4.350 -0.020 0.000 0.191 259 E C 1.763 178.300 176.600 -0.105 0.000 0.973 259 E CA 1.141 57.498 56.400 -0.072 0.000 0.829 259 E CB -0.067 29.602 29.700 -0.051 0.000 0.781 259 E HN 0.470 nan 8.360 nan 0.000 0.466 260 E N 0.363 120.473 120.200 -0.151 0.000 2.075 260 E HA -0.001 4.337 4.350 -0.020 0.000 0.190 260 E C 0.750 177.203 176.600 -0.245 0.000 0.969 260 E CA 0.298 56.596 56.400 -0.171 0.000 0.815 260 E CB -0.318 29.295 29.700 -0.145 0.000 0.776 260 E HN -0.008 nan 8.360 nan 0.000 0.457 261 R N 1.865 122.094 120.500 -0.452 0.000 2.623 261 R HA 0.037 4.365 4.340 -0.020 0.000 0.271 261 R C -0.341 175.831 176.300 -0.214 0.000 1.043 261 R CA 0.602 56.428 56.100 -0.456 0.000 1.083 261 R CB 0.322 30.082 30.300 -0.899 0.000 0.974 261 R HN -0.088 nan 8.270 nan 0.000 0.436 262 E N 1.908 122.034 120.200 -0.124 0.000 2.317 262 E HA 0.331 4.669 4.350 -0.020 0.000 0.270 262 E C -1.421 175.180 176.600 0.003 0.000 0.885 262 E CA -0.952 55.423 56.400 -0.042 0.000 0.760 262 E CB 2.191 31.864 29.700 -0.044 0.000 1.227 262 E HN 0.411 nan 8.360 nan 0.000 0.434 263 Q N 1.487 121.340 119.800 0.088 0.000 2.378 263 Q HA 0.313 4.641 4.340 -0.020 0.000 0.262 263 Q C -1.643 174.506 176.000 0.248 0.000 0.978 263 Q CA -0.335 55.496 55.803 0.046 0.000 0.918 263 Q CB 0.666 29.435 28.738 0.052 0.000 1.415 263 Q HN 0.588 nan 8.270 nan 0.000 0.409 264 F N 2.421 122.429 119.950 0.096 0.000 2.965 264 F HA -0.140 4.376 4.527 -0.019 0.000 0.287 264 F C 1.133 176.989 175.800 0.093 0.000 0.790 264 F CA 1.718 59.776 58.000 0.097 0.000 1.279 264 F CB -1.514 37.556 39.000 0.116 0.000 1.409 264 F HN 0.959 nan 8.300 nan 0.000 0.446 265 G N -0.723 108.169 108.800 0.154 0.000 2.199 265 G HA2 -0.313 3.635 3.960 -0.020 0.000 0.254 265 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.254 265 G C 0.394 175.319 174.900 0.042 0.000 0.982 265 G CA 0.507 45.659 45.100 0.086 0.000 0.632 265 G HN 0.545 nan 8.290 nan 0.000 0.529 266 K N -0.195 120.228 120.400 0.039 0.000 2.378 266 K HA 0.590 4.899 4.320 -0.020 0.000 0.244 266 K C -0.135 176.417 176.600 -0.080 0.000 1.039 266 K CA -1.106 55.133 56.287 -0.080 0.000 0.863 266 K CB 1.486 33.829 32.500 -0.262 0.000 1.326 266 K HN 0.051 nan 8.250 nan 0.000 0.460 267 K N 1.504 121.835 120.400 -0.114 0.000 2.185 267 K HA 0.172 4.480 4.320 -0.020 0.000 0.271 267 K C 1.213 177.754 176.600 -0.098 0.000 1.013 267 K CA -0.174 56.059 56.287 -0.091 0.000 0.943 267 K CB 0.655 33.103 32.500 -0.086 0.000 0.998 267 K HN 0.484 nan 8.250 nan 0.000 0.468 268 L N 2.151 123.370 121.223 -0.006 0.000 2.043 268 L HA -0.286 4.042 4.340 -0.020 0.000 0.212 268 L C 2.438 179.342 176.870 0.058 0.000 1.075 268 L CA 1.718 56.629 54.840 0.119 0.000 0.752 268 L CB -0.743 41.393 42.059 0.128 0.000 0.891 268 L HN 0.723 nan 8.230 nan 0.000 0.432 269 K N -0.230 120.175 120.400 0.007 0.000 2.281 269 K HA -0.188 4.120 4.320 -0.020 0.000 0.203 269 K C 1.447 178.036 176.600 -0.018 0.000 1.046 269 K CA 1.288 57.586 56.287 0.018 0.000 0.938 269 K CB -0.147 32.357 32.500 0.006 0.000 0.737 269 K HN 0.252 nan 8.250 nan 0.000 0.458 270 E N 0.814 120.945 120.200 -0.114 0.000 2.482 270 E HA -0.012 4.326 4.350 -0.020 0.000 0.196 270 E C -0.165 176.304 176.600 -0.219 0.000 1.047 270 E CA 0.436 56.732 56.400 -0.173 0.000 0.869 270 E CB -0.025 29.536 29.700 -0.232 0.000 0.836 270 E HN 0.427 nan 8.360 nan 0.000 0.520 271 H N 0.988 120.055 119.070 -0.005 0.000 2.604 271 H HA 0.129 4.673 4.556 -0.020 0.000 0.306 271 H C 1.139 176.423 175.328 -0.073 0.000 1.075 271 H CA -0.124 55.903 56.048 -0.036 0.000 1.357 271 H CB 1.314 31.070 29.762 -0.011 0.000 1.426 271 H HN 0.118 nan 8.280 nan 0.000 0.470 272 Q N 3.386 123.157 119.800 -0.048 0.000 2.082 272 Q HA -0.244 4.084 4.340 -0.020 0.000 0.211 272 Q C 1.975 177.768 176.000 -0.345 0.000 1.002 272 Q CA 2.238 57.867 55.803 -0.290 0.000 0.868 272 Q CB 0.085 28.545 28.738 -0.464 0.000 0.931 272 Q HN 0.841 nan 8.270 nan 0.000 0.414 273 A N 0.521 123.213 122.820 -0.213 0.000 1.917 273 A HA -0.223 4.086 4.320 -0.020 0.000 0.219 273 A C 1.936 179.549 177.584 0.048 0.000 1.182 273 A CA 1.634 53.612 52.037 -0.098 0.000 0.633 273 A CB -0.677 18.289 19.000 -0.056 0.000 0.819 273 A HN 0.470 nan 8.150 nan 0.000 0.448 274 I N -0.415 120.204 120.570 0.083 0.000 2.233 274 I HA -0.180 3.979 4.170 -0.020 0.000 0.243 274 I C 2.971 179.190 176.117 0.170 0.000 1.093 274 I CA 1.352 62.732 61.300 0.133 0.000 1.380 274 I CB -1.629 36.462 38.000 0.152 0.000 1.067 274 I HN 0.367 nan 8.210 nan 0.000 0.413 275 A N 0.727 123.651 122.820 0.174 0.000 1.940 275 A HA -0.217 4.091 4.320 -0.020 0.000 0.219 275 A C 2.094 179.917 177.584 0.398 0.000 1.176 275 A CA 1.487 53.671 52.037 0.245 0.000 0.631 275 A CB -0.840 18.304 19.000 0.240 0.000 0.814 275 A HN 0.290 nan 8.150 nan 0.000 0.446 276 F N 0.146 120.141 119.950 0.075 0.000 2.234 276 F HA -0.020 4.495 4.527 -0.020 0.000 0.299 276 F C 2.194 178.047 175.800 0.089 0.000 1.087 276 F CA 1.033 59.077 58.000 0.073 0.000 1.340 276 F CB -0.557 38.478 39.000 0.058 0.000 1.031 276 F HN 0.203 nan 8.300 nan 0.000 0.500 277 K N -0.106 120.464 120.400 0.283 0.000 2.026 277 K HA -0.148 4.160 4.320 -0.020 0.000 0.208 277 K C 2.040 178.770 176.600 0.217 0.000 1.048 277 K CA 1.156 57.566 56.287 0.205 0.000 0.929 277 K CB -0.227 32.374 32.500 0.168 0.000 0.713 277 K HN 0.092 nan 8.250 nan 0.000 0.439 278 I N 1.287 121.997 120.570 0.234 0.000 2.163 278 I HA -0.255 3.903 4.170 -0.020 0.000 0.243 278 I C 2.502 178.819 176.117 0.333 0.000 1.085 278 I CA 1.404 62.882 61.300 0.297 0.000 1.347 278 I CB -1.457 36.674 38.000 0.220 0.000 1.044 278 I HN 0.124 nan 8.210 nan 0.000 0.408 279 A N 0.695 123.648 122.820 0.221 0.000 1.877 279 A HA -0.226 4.083 4.320 -0.020 0.000 0.216 279 A C 2.010 179.676 177.584 0.136 0.000 1.186 279 A CA 2.035 54.164 52.037 0.154 0.000 0.620 279 A CB -0.691 18.324 19.000 0.025 0.000 0.822 279 A HN 0.350 nan 8.150 nan 0.000 0.443 280 D N -0.507 119.956 120.400 0.106 0.000 2.144 280 D HA -0.135 4.493 4.640 -0.020 0.000 0.199 280 D C 2.000 178.337 176.300 0.061 0.000 0.984 280 D CA 1.276 55.318 54.000 0.070 0.000 0.834 280 D CB -0.327 40.520 40.800 0.078 0.000 0.955 280 D HN 0.501 nan 8.370 nan 0.000 0.465 281 M N -0.622 119.050 119.600 0.119 0.000 2.132 281 M HA -0.162 4.306 4.480 -0.020 0.000 0.263 281 M C 2.183 178.399 176.300 -0.139 0.000 1.065 281 M CA 1.176 56.523 55.300 0.077 0.000 1.122 281 M CB -0.341 32.443 32.600 0.307 0.000 1.365 281 M HN 0.118 nan 8.290 nan 0.000 0.411 282 H N 0.322 119.257 119.070 -0.225 0.000 2.319 282 H HA -0.120 4.424 4.556 -0.020 0.000 0.299 282 H C 1.759 176.963 175.328 -0.206 0.000 1.092 282 H CA 2.077 57.887 56.048 -0.396 0.000 1.302 282 H CB -0.236 29.399 29.762 -0.211 0.000 1.373 282 H HN 0.067 nan 8.280 nan 0.000 0.497 283 V N 1.850 121.608 119.914 -0.261 0.000 2.287 283 V HA -0.305 3.803 4.120 -0.020 0.000 0.248 283 V C 2.473 178.465 176.094 -0.171 0.000 1.053 283 V CA 2.493 64.659 62.300 -0.224 0.000 1.027 283 V CB -0.592 31.204 31.823 -0.044 0.000 0.646 283 V HN 0.683 nan 8.190 nan 0.000 0.447 284 K N 0.171 120.522 120.400 -0.081 0.000 2.211 284 K HA -0.084 4.224 4.320 -0.020 0.000 0.203 284 K C 2.044 178.649 176.600 0.008 0.000 1.050 284 K CA 1.762 58.071 56.287 0.037 0.000 0.945 284 K CB -0.421 32.074 32.500 -0.008 0.000 0.732 284 K HN 0.403 nan 8.250 nan 0.000 0.451 285 I N 1.875 122.347 120.570 -0.164 0.000 2.252 285 I HA -0.205 3.954 4.170 -0.020 0.000 0.245 285 I C 2.729 178.729 176.117 -0.195 0.000 1.102 285 I CA 1.050 62.238 61.300 -0.186 0.000 1.385 285 I CB -0.393 37.416 38.000 -0.319 0.000 1.064 285 I HN 0.282 nan 8.210 nan 0.000 0.414 286 A N 0.818 123.442 122.820 -0.326 0.000 1.898 286 A HA -0.127 4.182 4.320 -0.020 0.000 0.216 286 A C 2.546 180.030 177.584 -0.168 0.000 1.181 286 A CA 1.747 53.617 52.037 -0.278 0.000 0.620 286 A CB -0.752 18.004 19.000 -0.406 0.000 0.819 286 A HN 0.415 nan 8.150 nan 0.000 0.442 287 A N -0.053 122.685 122.820 -0.137 0.000 1.877 287 A HA 0.158 4.466 4.320 -0.020 0.000 0.216 287 A C 2.524 179.989 177.584 -0.198 0.000 1.186 287 A CA 2.147 54.075 52.037 -0.182 0.000 0.620 287 A CB -1.084 17.812 19.000 -0.173 0.000 0.822 287 A HN 1.042 nan 8.150 nan 0.000 0.443 288 A N -0.288 122.555 122.820 0.039 0.000 1.865 288 A HA -0.208 4.100 4.320 -0.020 0.000 0.217 288 A C 2.273 179.846 177.584 -0.019 0.000 1.191 288 A CA 1.927 54.038 52.037 0.124 0.000 0.623 288 A CB -0.569 18.550 19.000 0.198 0.000 0.826 288 A HN 0.553 nan 8.150 nan 0.000 0.444 289 R N -0.502 119.967 120.500 -0.052 0.000 2.083 289 R HA -0.134 4.194 4.340 -0.020 0.000 0.237 289 R C 2.351 178.604 176.300 -0.078 0.000 1.137 289 R CA 1.560 57.620 56.100 -0.068 0.000 0.951 289 R CB -0.458 29.796 30.300 -0.077 0.000 0.851 289 R HN 0.458 nan 8.270 nan 0.000 0.434 290 A N 1.093 123.853 122.820 -0.099 0.000 1.883 290 A HA -0.174 4.134 4.320 -0.020 0.000 0.217 290 A C 2.222 179.743 177.584 -0.105 0.000 1.186 290 A CA 1.396 53.373 52.037 -0.101 0.000 0.624 290 A CB -0.657 18.271 19.000 -0.121 0.000 0.822 290 A HN 0.369 nan 8.150 nan 0.000 0.444 291 L N -0.584 120.556 121.223 -0.139 0.000 2.046 291 L HA -0.184 4.145 4.340 -0.020 0.000 0.208 291 L C 2.584 179.417 176.870 -0.062 0.000 1.077 291 L CA 1.256 56.022 54.840 -0.122 0.000 0.747 291 L CB -0.572 41.384 42.059 -0.173 0.000 0.896 291 L HN 0.278 nan 8.230 nan 0.000 0.432 292 V N 0.225 120.107 119.914 -0.053 0.000 2.287 292 V HA -0.307 3.801 4.120 -0.020 0.000 0.248 292 V C 2.362 178.433 176.094 -0.038 0.000 1.053 292 V CA 1.726 64.003 62.300 -0.039 0.000 1.027 292 V CB -0.383 31.404 31.823 -0.060 0.000 0.646 292 V HN 0.369 nan 8.190 nan 0.000 0.447 293 L N -0.284 120.910 121.223 -0.048 0.000 2.201 293 L HA -0.155 4.173 4.340 -0.020 0.000 0.212 293 L C 2.550 179.397 176.870 -0.039 0.000 1.105 293 L CA 1.602 56.418 54.840 -0.040 0.000 0.775 293 L CB -0.592 41.442 42.059 -0.041 0.000 0.913 293 L HN 0.458 nan 8.230 nan 0.000 0.440 294 E N 0.778 120.952 120.200 -0.042 0.000 2.072 294 E HA -0.221 4.118 4.350 -0.020 0.000 0.191 294 E C 2.213 178.794 176.600 -0.031 0.000 0.985 294 E CA 1.197 57.574 56.400 -0.038 0.000 0.801 294 E CB 0.093 29.768 29.700 -0.043 0.000 0.750 294 E HN 0.455 nan 8.360 nan 0.000 0.452 295 A N 1.042 123.853 122.820 -0.016 0.000 1.929 295 A HA 0.033 4.341 4.320 -0.020 0.000 0.216 295 A C 2.339 179.843 177.584 -0.134 0.000 1.176 295 A CA 1.377 53.415 52.037 0.001 0.000 0.628 295 A CB -0.520 18.541 19.000 0.102 0.000 0.816 295 A HN 0.385 nan 8.150 nan 0.000 0.444 296 A N 0.332 123.106 122.820 -0.077 0.000 1.877 296 A HA -0.188 4.120 4.320 -0.020 0.000 0.216 296 A C 2.261 179.765 177.584 -0.133 0.000 1.186 296 A CA 1.563 53.555 52.037 -0.074 0.000 0.620 296 A CB -0.490 18.522 19.000 0.020 0.000 0.822 296 A HN 0.551 nan 8.150 nan 0.000 0.443 297 R N -0.576 119.869 120.500 -0.092 0.000 2.081 297 R HA -0.111 4.217 4.340 -0.020 0.000 0.235 297 R C 2.371 178.606 176.300 -0.108 0.000 1.131 297 R CA 1.520 57.572 56.100 -0.080 0.000 0.960 297 R CB -0.346 29.925 30.300 -0.049 0.000 0.856 297 R HN 0.567 nan 8.270 nan 0.000 0.436 298 K N 1.552 121.880 120.400 -0.120 0.000 2.032 298 K HA -0.213 4.095 4.320 -0.020 0.000 0.209 298 K C 2.173 178.657 176.600 -0.194 0.000 1.048 298 K CA 1.613 57.844 56.287 -0.093 0.000 0.927 298 K CB -0.022 32.468 32.500 -0.015 0.000 0.712 298 K HN -0.006 nan 8.250 nan 0.000 0.441 299 K N 0.610 120.691 120.400 -0.531 0.000 2.044 299 K HA -0.211 4.097 4.320 -0.020 0.000 0.210 299 K C 1.359 177.789 176.600 -0.284 0.000 1.049 299 K CA 2.246 58.051 56.287 -0.804 0.000 0.927 299 K CB -0.122 31.653 32.500 -1.208 0.000 0.713 299 K HN 0.114 nan 8.250 nan 0.000 0.443 300 D N 0.250 120.529 120.400 -0.201 0.000 2.263 300 D HA -0.090 4.538 4.640 -0.020 0.000 0.208 300 D C 1.448 177.712 176.300 -0.061 0.000 0.971 300 D CA 0.827 54.766 54.000 -0.103 0.000 0.867 300 D CB 0.036 40.792 40.800 -0.073 0.000 0.929 300 D HN 0.271 nan 8.370 nan 0.000 0.492 301 R N -0.434 120.033 120.500 -0.056 0.000 2.320 301 R HA 0.161 4.489 4.340 -0.020 0.000 0.211 301 R C 1.176 177.478 176.300 0.003 0.000 0.931 301 R CA 0.465 56.552 56.100 -0.021 0.000 1.071 301 R CB 0.284 30.576 30.300 -0.015 0.000 1.025 301 R HN 0.084 nan 8.270 nan 0.000 0.495 302 G N 1.730 110.536 108.800 0.010 0.000 2.168 302 G HA2 -0.314 3.635 3.960 -0.020 0.000 0.257 302 G HA3 -0.314 3.635 3.960 -0.020 0.000 0.257 302 G C -0.186 174.772 174.900 0.096 0.000 0.997 302 G CA 0.366 45.498 45.100 0.054 0.000 0.708 302 G HN 0.426 nan 8.290 nan 0.000 0.520 303 E N -0.573 119.693 120.200 0.110 0.000 2.280 303 E HA 0.451 4.789 4.350 -0.020 0.000 0.264 303 E C 0.655 177.401 176.600 0.245 0.000 1.064 303 E CA -1.037 55.444 56.400 0.135 0.000 0.900 303 E CB 1.045 30.802 29.700 0.095 0.000 1.123 303 E HN 0.284 nan 8.360 nan 0.000 0.418 304 R N 1.827 122.425 120.500 0.165 0.000 2.421 304 R HA 0.013 4.341 4.340 -0.020 0.000 0.305 304 R C -0.442 175.971 176.300 0.190 0.000 1.039 304 R CA 0.197 56.372 56.100 0.125 0.000 1.003 304 R CB 0.033 30.360 30.300 0.045 0.000 0.959 304 R HN 0.565 nan 8.270 nan 0.000 0.427 305 F N 1.942 121.904 119.950 0.019 0.000 2.814 305 F HA 0.344 4.859 4.527 -0.020 0.000 0.326 305 F C 0.716 176.523 175.800 0.012 0.000 1.159 305 F CA -0.797 57.212 58.000 0.015 0.000 1.234 305 F CB 0.220 39.234 39.000 0.023 0.000 1.016 305 F HN 0.305 nan 8.300 nan 0.000 0.510 306 T N 1.149 115.546 114.554 -0.261 0.000 2.720 306 T HA -0.201 4.137 4.350 -0.020 0.000 0.268 306 T C 1.942 176.593 174.700 -0.082 0.000 1.037 306 T CA 2.098 64.059 62.100 -0.230 0.000 1.144 306 T CB -0.210 68.557 68.868 -0.169 0.000 0.864 306 T HN 0.439 nan 8.240 nan 0.000 0.444 307 L N 1.478 122.684 121.223 -0.028 0.000 2.027 307 L HA -0.014 4.314 4.340 -0.020 0.000 0.206 307 L C 2.186 179.070 176.870 0.024 0.000 1.074 307 L CA 1.885 56.722 54.840 -0.004 0.000 0.745 307 L CB -0.706 41.350 42.059 -0.004 0.000 0.898 307 L HN 0.043 nan 8.230 nan 0.000 0.433 308 E N 0.202 120.443 120.200 0.068 0.000 2.153 308 E HA -0.108 4.231 4.350 -0.020 0.000 0.194 308 E C 2.193 178.860 176.600 0.112 0.000 0.988 308 E CA 1.336 57.790 56.400 0.089 0.000 0.811 308 E CB -0.612 29.166 29.700 0.129 0.000 0.746 308 E HN 0.636 nan 8.360 nan 0.000 0.466 309 A N 0.369 123.281 122.820 0.153 0.000 1.858 309 A HA -0.183 4.125 4.320 -0.020 0.000 0.216 309 A C 2.367 179.986 177.584 0.059 0.000 1.190 309 A CA 1.870 53.995 52.037 0.147 0.000 0.617 309 A CB -0.758 18.309 19.000 0.111 0.000 0.827 309 A HN 0.215 nan 8.150 nan 0.000 0.443 310 S N -0.099 115.613 115.700 0.020 0.000 2.382 310 S HA -0.042 4.417 4.470 -0.020 0.000 0.228 310 S C 2.281 176.893 174.600 0.020 0.000 1.027 310 S CA 1.192 59.395 58.200 0.005 0.000 0.991 310 S CB -0.474 62.721 63.200 -0.009 0.000 0.823 310 S HN 0.789 nan 8.310 nan 0.000 0.469 311 A N 1.586 124.422 122.820 0.027 0.000 1.902 311 A HA 0.111 4.420 4.320 -0.020 0.000 0.217 311 A C 2.360 179.980 177.584 0.060 0.000 1.181 311 A CA 1.702 53.760 52.037 0.036 0.000 0.623 311 A CB -1.086 17.920 19.000 0.010 0.000 0.818 311 A HN 0.513 nan 8.150 nan 0.000 0.443 312 A N -0.479 122.368 122.820 0.044 0.000 1.877 312 A HA -0.146 4.162 4.320 -0.020 0.000 0.216 312 A C 2.193 179.816 177.584 0.064 0.000 1.186 312 A CA 1.915 53.982 52.037 0.049 0.000 0.620 312 A CB -0.409 18.610 19.000 0.032 0.000 0.822 312 A HN 0.371 nan 8.150 nan 0.000 0.443 313 K N -0.402 120.016 120.400 0.030 0.000 2.057 313 K HA -0.114 4.194 4.320 -0.020 0.000 0.206 313 K C 1.955 178.546 176.600 -0.014 0.000 1.050 313 K CA 1.575 57.855 56.287 -0.012 0.000 0.935 313 K CB -0.518 31.960 32.500 -0.038 0.000 0.715 313 K HN 0.377 nan 8.250 nan 0.000 0.439 314 L N 0.732 121.962 121.223 0.012 0.000 2.017 314 L HA -0.138 4.190 4.340 -0.020 0.000 0.208 314 L C 2.258 179.140 176.870 0.019 0.000 1.073 314 L CA 1.677 56.519 54.840 0.004 0.000 0.745 314 L CB -0.822 41.252 42.059 0.025 0.000 0.894 314 L HN 0.157 nan 8.230 nan 0.000 0.432 315 F N 0.095 120.014 119.950 -0.052 0.000 2.084 315 F HA -0.129 4.386 4.527 -0.019 0.000 0.296 315 F C 2.364 178.129 175.800 -0.058 0.000 1.111 315 F CA 1.778 59.748 58.000 -0.051 0.000 1.224 315 F CB -0.606 38.365 39.000 -0.048 0.000 0.991 315 F HN 0.157 nan 8.300 nan 0.000 0.471 316 A N -0.082 122.832 122.820 0.157 0.000 1.908 316 A HA -0.225 4.083 4.320 -0.020 0.000 0.218 316 A C 2.342 179.881 177.584 -0.075 0.000 1.181 316 A CA 2.300 54.365 52.037 0.046 0.000 0.627 316 A CB -1.483 17.545 19.000 0.046 0.000 0.818 316 A HN 0.542 nan 8.150 nan 0.000 0.445 317 S N 0.327 115.974 115.700 -0.088 0.000 2.370 317 S HA -0.054 4.404 4.470 -0.020 0.000 0.226 317 S C 2.081 176.596 174.600 -0.141 0.000 1.033 317 S CA 1.554 59.683 58.200 -0.118 0.000 1.011 317 S CB -0.759 62.361 63.200 -0.134 0.000 0.852 317 S HN 0.958 nan 8.310 nan 0.000 0.457 318 A N 2.009 124.716 122.820 -0.189 0.000 1.929 318 A HA 0.421 4.729 4.320 -0.020 0.000 0.216 318 A C 2.538 179.976 177.584 -0.244 0.000 1.176 318 A CA 1.528 53.433 52.037 -0.220 0.000 0.628 318 A CB -1.412 17.423 19.000 -0.276 0.000 0.816 318 A HN 0.877 nan 8.150 nan 0.000 0.444 319 A N 0.019 122.646 122.820 -0.322 0.000 1.933 319 A HA 0.156 4.464 4.320 -0.020 0.000 0.218 319 A C 2.476 179.992 177.584 -0.113 0.000 1.175 319 A CA 2.002 53.888 52.037 -0.252 0.000 0.628 319 A CB -0.947 17.912 19.000 -0.236 0.000 0.814 319 A HN 1.007 nan 8.150 nan 0.000 0.444 320 A N -0.546 122.221 122.820 -0.088 0.000 1.902 320 A HA -0.022 4.286 4.320 -0.020 0.000 0.217 320 A C 2.236 179.812 177.584 -0.014 0.000 1.181 320 A CA 1.859 53.877 52.037 -0.032 0.000 0.623 320 A CB -0.933 18.050 19.000 -0.028 0.000 0.818 320 A HN 0.393 nan 8.150 nan 0.000 0.443 321 V N -0.036 119.844 119.914 -0.057 0.000 2.358 321 V HA -0.256 3.852 4.120 -0.020 0.000 0.246 321 V C 2.409 178.517 176.094 0.024 0.000 1.047 321 V CA 2.312 64.578 62.300 -0.057 0.000 1.035 321 V CB -0.834 30.928 31.823 -0.103 0.000 0.658 321 V HN 0.644 nan 8.190 nan 0.000 0.452 322 E N -0.307 119.888 120.200 -0.008 0.000 2.106 322 E HA -0.154 4.184 4.350 -0.020 0.000 0.192 322 E C 2.241 178.879 176.600 0.064 0.000 0.984 322 E CA 1.315 57.727 56.400 0.020 0.000 0.806 322 E CB -0.152 29.525 29.700 -0.039 0.000 0.750 322 E HN 0.422 nan 8.360 nan 0.000 0.458 323 V N 1.338 121.283 119.914 0.052 0.000 2.270 323 V HA -0.256 3.852 4.120 -0.020 0.000 0.245 323 V C 2.680 178.859 176.094 0.141 0.000 1.043 323 V CA 2.219 64.572 62.300 0.089 0.000 1.014 323 V CB -0.878 30.982 31.823 0.062 0.000 0.645 323 V HN 0.512 nan 8.190 nan 0.000 0.447 324 T N -0.974 113.683 114.554 0.171 0.000 2.833 324 T HA -0.287 4.051 4.350 -0.020 0.000 0.269 324 T C 1.943 176.835 174.700 0.321 0.000 1.054 324 T CA 1.661 63.920 62.100 0.264 0.000 1.135 324 T CB -0.428 68.643 68.868 0.339 0.000 0.869 324 T HN 0.420 nan 8.240 nan 0.000 0.466 325 R N 1.096 121.808 120.500 0.353 0.000 2.083 325 R HA -0.115 4.214 4.340 -0.020 0.000 0.237 325 R C 2.427 178.777 176.300 0.084 0.000 1.137 325 R CA 1.655 57.905 56.100 0.251 0.000 0.951 325 R CB -0.161 30.311 30.300 0.285 0.000 0.851 325 R HN 0.381 nan 8.270 nan 0.000 0.434 326 E N 0.038 120.304 120.200 0.110 0.000 2.208 326 E HA -0.092 4.247 4.350 -0.020 0.000 0.193 326 E C 1.812 178.466 176.600 0.090 0.000 0.988 326 E CA 0.952 57.406 56.400 0.090 0.000 0.828 326 E CB -0.039 29.726 29.700 0.108 0.000 0.763 326 E HN 0.461 nan 8.360 nan 0.000 0.478 327 A N 1.084 123.968 122.820 0.108 0.000 1.902 327 A HA -0.124 4.185 4.320 -0.020 0.000 0.217 327 A C 2.580 180.198 177.584 0.057 0.000 1.181 327 A CA 1.228 53.323 52.037 0.096 0.000 0.623 327 A CB -0.626 18.442 19.000 0.114 0.000 0.818 327 A HN 0.123 nan 8.150 nan 0.000 0.443 328 V N -0.208 119.727 119.914 0.034 0.000 2.343 328 V HA -0.275 3.833 4.120 -0.020 0.000 0.247 328 V C 2.739 178.818 176.094 -0.025 0.000 1.051 328 V CA 2.350 64.640 62.300 -0.017 0.000 1.036 328 V CB -0.698 31.052 31.823 -0.121 0.000 0.654 328 V HN 0.698 nan 8.190 nan 0.000 0.451 329 Q N 0.023 119.815 119.800 -0.014 0.000 2.124 329 Q HA -0.159 4.169 4.340 -0.020 0.000 0.202 329 Q C 2.036 178.058 176.000 0.037 0.000 0.977 329 Q CA 1.953 57.755 55.803 -0.001 0.000 0.850 329 Q CB -0.513 28.233 28.738 0.014 0.000 0.901 329 Q HN 0.475 nan 8.270 nan 0.000 0.429 330 V N -0.022 119.931 119.914 0.065 0.000 2.407 330 V HA -0.209 3.899 4.120 -0.020 0.000 0.248 330 V C 1.652 177.847 176.094 0.167 0.000 1.055 330 V CA 1.286 63.660 62.300 0.124 0.000 1.049 330 V CB -0.365 31.542 31.823 0.141 0.000 0.662 330 V HN 0.299 nan 8.190 nan 0.000 0.455 331 L N -0.089 121.137 121.223 0.006 0.000 2.591 331 L HA 0.370 4.699 4.340 -0.020 0.000 0.228 331 L C 1.519 178.374 176.870 -0.024 0.000 1.133 331 L CA 1.230 55.937 54.840 -0.223 0.000 0.880 331 L CB -1.049 40.694 42.059 -0.528 0.000 1.033 331 L HN 0.436 nan 8.230 nan 0.000 0.450 332 G N -0.127 108.684 108.800 0.018 0.000 2.582 332 G HA2 -0.360 3.589 3.960 -0.020 0.000 0.288 332 G HA3 -0.360 3.589 3.960 -0.020 0.000 0.288 332 G C 1.106 175.928 174.900 -0.129 0.000 1.247 332 G CA 0.106 45.194 45.100 -0.019 0.000 0.972 332 G HN 0.393 nan 8.290 nan 0.000 0.557 333 G N -1.326 107.326 108.800 -0.247 0.000 2.475 333 G HA2 -0.101 3.847 3.960 -0.020 0.000 0.220 333 G HA3 -0.101 3.847 3.960 -0.020 0.000 0.220 333 G C 1.532 176.191 174.900 -0.402 0.000 1.125 333 G CA 2.003 46.890 45.100 -0.355 0.000 0.755 333 G HN 0.712 nan 8.290 nan 0.000 0.565 334 Y N 0.987 121.135 120.300 -0.254 0.000 2.421 334 Y HA 0.074 4.612 4.550 -0.021 0.000 0.292 334 Y C 2.863 178.509 175.900 -0.423 0.000 1.136 334 Y CA 0.297 58.045 58.100 -0.586 0.000 1.255 334 Y CB -0.594 37.135 38.460 -1.218 0.000 0.991 334 Y HN 0.191 nan 8.280 nan 0.000 0.552 335 G N -1.640 107.073 108.800 -0.145 0.000 2.471 335 G HA2 -0.284 3.664 3.960 -0.020 0.000 0.219 335 G HA3 -0.284 3.664 3.960 -0.020 0.000 0.219 335 G C 1.225 176.168 174.900 0.071 0.000 1.125 335 G CA 0.411 45.487 45.100 -0.041 0.000 0.775 335 G HN 0.444 nan 8.290 nan 0.000 0.548 336 Y N 0.493 120.739 120.300 -0.090 0.000 2.482 336 Y HA 0.262 4.802 4.550 -0.016 0.000 0.270 336 Y C 0.852 176.750 175.900 -0.003 0.000 1.152 336 Y CA -0.829 57.232 58.100 -0.064 0.000 1.292 336 Y CB -0.008 38.390 38.460 -0.104 0.000 1.070 336 Y HN 0.168 nan 8.280 nan 0.000 0.528 337 H N 0.734 119.817 119.070 0.023 0.000 2.548 337 H HA 0.211 4.755 4.556 -0.019 0.000 0.331 337 H C 1.309 176.704 175.328 0.112 0.000 1.093 337 H CA -0.023 56.066 56.048 0.069 0.000 1.367 337 H CB 1.038 30.892 29.762 0.153 0.000 1.455 337 H HN 0.217 nan 8.280 nan 0.000 0.519 338 R N 2.461 123.058 120.500 0.162 0.000 2.105 338 R HA -0.135 4.193 4.340 -0.020 0.000 0.239 338 R C 0.698 177.183 176.300 0.309 0.000 1.135 338 R CA 1.794 57.999 56.100 0.174 0.000 0.967 338 R CB 0.168 30.491 30.300 0.038 0.000 0.861 338 R HN 0.628 nan 8.270 nan 0.000 0.442 339 D N -0.647 120.094 120.400 0.568 0.000 2.263 339 D HA -0.168 4.460 4.640 -0.020 0.000 0.208 339 D C 0.754 177.071 176.300 0.027 0.000 0.971 339 D CA 1.142 55.257 54.000 0.192 0.000 0.867 339 D CB -0.069 40.724 40.800 -0.011 0.000 0.929 339 D HN 0.373 nan 8.370 nan 0.000 0.492 340 Y N 0.035 120.395 120.300 0.100 0.000 2.461 340 Y HA 0.198 4.735 4.550 -0.022 0.000 0.277 340 Y C 1.223 177.175 175.900 0.087 0.000 1.182 340 Y CA -0.240 57.896 58.100 0.059 0.000 1.276 340 Y CB 0.177 38.655 38.460 0.030 0.000 1.087 340 Y HN -0.177 nan 8.280 nan 0.000 0.519 341 R N -1.856 118.761 120.500 0.194 0.000 4.136 341 R HA -0.314 4.014 4.340 -0.020 0.000 0.379 341 R C 1.658 178.122 176.300 0.273 0.000 0.755 341 R CA 1.728 57.927 56.100 0.165 0.000 1.761 341 R CB -2.488 27.921 30.300 0.180 0.000 2.255 341 R HN 0.380 nan 8.270 nan 0.000 0.465 342 V N 0.353 120.453 119.914 0.309 0.000 2.392 342 V HA -0.304 3.804 4.120 -0.020 0.000 0.249 342 V C 2.343 178.602 176.094 0.275 0.000 1.059 342 V CA 2.506 65.011 62.300 0.342 0.000 1.051 342 V CB -0.750 31.190 31.823 0.195 0.000 0.658 342 V HN 0.557 nan 8.190 nan 0.000 0.455 343 E N 1.658 121.956 120.200 0.163 0.000 2.118 343 E HA -0.283 4.055 4.350 -0.020 0.000 0.195 343 E C 2.309 178.979 176.600 0.118 0.000 0.992 343 E CA 1.905 58.367 56.400 0.103 0.000 0.804 343 E CB -0.723 28.964 29.700 -0.022 0.000 0.741 343 E HN 0.567 nan 8.360 nan 0.000 0.458 344 R N -0.063 120.463 120.500 0.042 0.000 2.092 344 R HA -0.133 4.195 4.340 -0.020 0.000 0.231 344 R C 1.671 177.913 176.300 -0.098 0.000 1.119 344 R CA 1.462 57.514 56.100 -0.079 0.000 0.970 344 R CB -0.544 29.635 30.300 -0.203 0.000 0.864 344 R HN 0.369 nan 8.270 nan 0.000 0.440 345 Y N -0.666 119.686 120.300 0.087 0.000 2.293 345 Y HA -0.210 4.330 4.550 -0.016 0.000 0.291 345 Y C 2.131 178.096 175.900 0.110 0.000 1.137 345 Y CA 1.507 59.659 58.100 0.087 0.000 1.202 345 Y CB -0.665 37.858 38.460 0.105 0.000 0.990 345 Y HN 0.146 nan 8.280 nan 0.000 0.537 346 Y N 0.848 121.241 120.300 0.155 0.000 2.242 346 Y HA -0.192 4.345 4.550 -0.022 0.000 0.291 346 Y C 2.262 178.189 175.900 0.045 0.000 1.137 346 Y CA 1.398 59.556 58.100 0.095 0.000 1.181 346 Y CB -0.193 38.320 38.460 0.088 0.000 0.989 346 Y HN -0.065 nan 8.280 nan 0.000 0.527 347 R N -0.261 120.283 120.500 0.074 0.000 2.090 347 R HA -0.115 4.213 4.340 -0.020 0.000 0.228 347 R C 1.602 177.843 176.300 -0.098 0.000 1.110 347 R CA 1.429 57.500 56.100 -0.048 0.000 0.973 347 R CB -0.242 30.041 30.300 -0.029 0.000 0.869 347 R HN 0.329 nan 8.270 nan 0.000 0.440 348 D N 0.665 121.025 120.400 -0.067 0.000 2.149 348 D HA -0.052 4.576 4.640 -0.020 0.000 0.201 348 D C 1.784 178.072 176.300 -0.021 0.000 0.972 348 D CA 1.198 55.167 54.000 -0.051 0.000 0.835 348 D CB -0.190 40.586 40.800 -0.040 0.000 0.966 348 D HN 0.190 nan 8.370 nan 0.000 0.476 349 A N 1.056 123.861 122.820 -0.025 0.000 1.908 349 A HA -0.244 4.064 4.320 -0.020 0.000 0.218 349 A C 2.072 179.600 177.584 -0.093 0.000 1.181 349 A CA 2.056 54.069 52.037 -0.040 0.000 0.627 349 A CB -0.466 18.512 19.000 -0.035 0.000 0.818 349 A HN 0.105 nan 8.150 nan 0.000 0.445 350 K N -0.053 120.253 120.400 -0.157 0.000 2.074 350 K HA -0.109 4.200 4.320 -0.020 0.000 0.209 350 K C 1.648 178.191 176.600 -0.095 0.000 1.048 350 K CA 1.846 58.041 56.287 -0.154 0.000 0.926 350 K CB -1.016 31.368 32.500 -0.193 0.000 0.713 350 K HN 0.196 nan 8.250 nan 0.000 0.444 351 V N 1.318 121.202 119.914 -0.049 0.000 2.867 351 V HA -0.177 3.931 4.120 -0.020 0.000 0.260 351 V C 1.791 177.898 176.094 0.021 0.000 1.099 351 V CA 2.359 64.670 62.300 0.019 0.000 1.122 351 V CB -0.886 30.988 31.823 0.085 0.000 0.708 351 V HN 0.784 nan 8.190 nan 0.000 0.490 352 T N -3.211 111.302 114.554 -0.068 0.000 3.072 352 T HA -0.070 4.268 4.350 -0.020 0.000 0.266 352 T C 1.384 175.922 174.700 -0.269 0.000 1.127 352 T CA 1.290 63.234 62.100 -0.259 0.000 1.107 352 T CB -0.319 68.446 68.868 -0.172 0.000 0.910 352 T HN 0.674 nan 8.240 nan 0.000 0.513 353 E N 0.019 120.117 120.200 -0.170 0.000 2.489 353 E HA 0.249 4.587 4.350 -0.020 0.000 0.193 353 E C 1.350 177.870 176.600 -0.134 0.000 1.057 353 E CA 0.174 56.488 56.400 -0.144 0.000 0.866 353 E CB 0.113 29.745 29.700 -0.113 0.000 0.916 353 E HN 0.620 nan 8.360 nan 0.000 0.500 354 I N -0.306 120.182 120.570 -0.137 0.000 3.345 354 I HA -0.004 4.154 4.170 -0.020 0.000 0.258 354 I C 0.854 176.926 176.117 -0.075 0.000 1.134 354 I CA -0.256 60.983 61.300 -0.101 0.000 1.457 354 I CB 0.056 38.000 38.000 -0.093 0.000 1.425 354 I HN 0.001 nan 8.210 nan 0.000 0.461 355 Y N 1.941 122.172 120.300 -0.116 0.000 2.336 355 Y HA 0.393 4.932 4.550 -0.018 0.000 0.331 355 Y C 0.593 176.469 175.900 -0.041 0.000 1.211 355 Y CA -1.147 56.900 58.100 -0.087 0.000 1.346 355 Y CB 0.625 39.034 38.460 -0.085 0.000 1.271 355 Y HN 0.265 nan 8.280 nan 0.000 0.538 356 E N 1.127 121.407 120.200 0.133 0.000 3.057 356 E HA -0.050 4.288 4.350 -0.020 0.000 0.296 356 E C -0.037 176.546 176.600 -0.029 0.000 0.943 356 E CA 1.239 57.670 56.400 0.051 0.000 0.965 356 E CB -1.520 28.156 29.700 -0.039 0.000 1.485 356 E HN 1.856 nan 8.360 nan 0.000 0.417 357 G N 0.121 108.911 108.800 -0.016 0.000 3.383 357 G HA2 0.033 3.981 3.960 -0.020 0.000 0.685 357 G HA3 0.033 3.981 3.960 -0.020 0.000 0.685 357 G C 0.139 175.001 174.900 -0.062 0.000 1.104 357 G CA 0.284 45.365 45.100 -0.031 0.000 0.957 357 G HN 1.007 nan 8.290 nan 0.000 0.461 358 T N 0.345 114.868 114.554 -0.052 0.000 2.724 358 T HA 0.446 4.784 4.350 -0.020 0.000 0.324 358 T C 1.901 176.566 174.700 -0.059 0.000 1.071 358 T CA 0.769 62.830 62.100 -0.064 0.000 1.061 358 T CB 1.059 69.897 68.868 -0.050 0.000 0.990 358 T HN 1.076 nan 8.240 nan 0.000 0.543 359 S N 0.936 116.598 115.700 -0.063 0.000 2.399 359 S HA -0.096 4.362 4.470 -0.020 0.000 0.231 359 S C 1.968 176.549 174.600 -0.033 0.000 1.022 359 S CA 1.344 59.513 58.200 -0.052 0.000 0.983 359 S CB -0.493 62.672 63.200 -0.057 0.000 0.803 359 S HN 0.808 nan 8.310 nan 0.000 0.480 360 E N 1.304 121.486 120.200 -0.030 0.000 2.072 360 E HA -0.028 4.310 4.350 -0.020 0.000 0.191 360 E C 1.946 178.538 176.600 -0.014 0.000 0.985 360 E CA 0.646 57.035 56.400 -0.018 0.000 0.801 360 E CB -0.308 29.382 29.700 -0.017 0.000 0.750 360 E HN 0.323 nan 8.360 nan 0.000 0.452 361 I N 1.078 121.637 120.570 -0.018 0.000 2.179 361 I HA -0.227 3.931 4.170 -0.020 0.000 0.242 361 I C 2.050 178.158 176.117 -0.014 0.000 1.088 361 I CA 1.283 62.574 61.300 -0.014 0.000 1.357 361 I CB -1.123 36.867 38.000 -0.016 0.000 1.051 361 I HN 0.178 nan 8.210 nan 0.000 0.409 362 Q N 0.604 120.392 119.800 -0.020 0.000 2.096 362 Q HA -0.195 4.133 4.340 -0.020 0.000 0.204 362 Q C 2.325 178.322 176.000 -0.005 0.000 0.982 362 Q CA 1.454 57.246 55.803 -0.017 0.000 0.850 362 Q CB -0.524 28.201 28.738 -0.022 0.000 0.901 362 Q HN 0.538 nan 8.270 nan 0.000 0.422 363 R N 0.140 120.639 120.500 -0.001 0.000 2.096 363 R HA -0.032 4.296 4.340 -0.020 0.000 0.235 363 R C 2.521 178.831 176.300 0.017 0.000 1.127 363 R CA 0.774 56.880 56.100 0.010 0.000 0.968 363 R CB -0.324 29.982 30.300 0.009 0.000 0.861 363 R HN 0.235 nan 8.270 nan 0.000 0.440 364 L N 0.020 121.250 121.223 0.012 0.000 2.027 364 L HA -0.164 4.164 4.340 -0.020 0.000 0.206 364 L C 2.432 179.314 176.870 0.020 0.000 1.074 364 L CA 1.029 55.880 54.840 0.018 0.000 0.745 364 L CB -0.582 41.482 42.059 0.008 0.000 0.898 364 L HN 0.007 nan 8.230 nan 0.000 0.433 365 V N 0.419 120.337 119.914 0.007 0.000 2.255 365 V HA -0.318 3.790 4.120 -0.020 0.000 0.247 365 V C 2.370 178.467 176.094 0.006 0.000 1.051 365 V CA 2.042 64.342 62.300 -0.000 0.000 1.018 365 V CB -0.349 31.464 31.823 -0.016 0.000 0.641 365 V HN 0.302 nan 8.190 nan 0.000 0.445 366 I N 0.282 120.855 120.570 0.006 0.000 2.163 366 I HA -0.277 3.881 4.170 -0.020 0.000 0.243 366 I C 2.649 178.774 176.117 0.013 0.000 1.085 366 I CA 1.646 62.948 61.300 0.003 0.000 1.347 366 I CB -0.606 37.396 38.000 0.004 0.000 1.044 366 I HN 0.300 nan 8.210 nan 0.000 0.408 367 A N 0.630 123.478 122.820 0.046 0.000 1.877 367 A HA -0.248 4.060 4.320 -0.020 0.000 0.216 367 A C 2.460 180.149 177.584 0.175 0.000 1.186 367 A CA 1.810 53.916 52.037 0.114 0.000 0.620 367 A CB -0.672 18.408 19.000 0.133 0.000 0.822 367 A HN 0.368 nan 8.150 nan 0.000 0.443 368 R N -0.506 120.061 120.500 0.111 0.000 2.073 368 R HA -0.206 4.123 4.340 -0.020 0.000 0.234 368 R C 2.059 178.411 176.300 0.087 0.000 1.134 368 R CA 1.962 58.125 56.100 0.105 0.000 0.952 368 R CB -0.270 30.060 30.300 0.049 0.000 0.850 368 R HN 0.474 nan 8.270 nan 0.000 0.433 369 E N 0.596 120.818 120.200 0.036 0.000 2.110 369 E HA -0.117 4.222 4.350 -0.020 0.000 0.193 369 E C 1.909 178.494 176.600 -0.025 0.000 0.988 369 E CA 1.053 57.455 56.400 0.004 0.000 0.804 369 E CB -0.128 29.564 29.700 -0.014 0.000 0.745 369 E HN 0.394 nan 8.360 nan 0.000 0.458 370 L N -0.752 120.427 121.223 -0.073 0.000 2.376 370 L HA -0.109 4.219 4.340 -0.020 0.000 0.219 370 L C 1.007 177.662 176.870 -0.358 0.000 1.133 370 L CA 0.725 55.423 54.840 -0.236 0.000 0.816 370 L CB -0.048 41.798 42.059 -0.355 0.000 0.933 370 L HN 0.231 nan 8.230 nan 0.000 0.449 371 Y N -1.493 118.804 120.300 -0.003 0.000 2.481 371 Y HA 0.225 4.763 4.550 -0.020 0.000 0.247 371 Y C 1.489 177.387 175.900 -0.003 0.000 1.151 371 Y CA -0.780 57.319 58.100 -0.003 0.000 1.238 371 Y CB 0.063 38.521 38.460 -0.003 0.000 1.179 371 Y HN -0.019 nan 8.280 nan 0.000 0.524 372 R N 0.000 120.563 120.500 0.104 0.000 2.786 372 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 372 R CA 0.000 56.139 56.100 0.065 0.000 0.921 372 R CB 0.000 30.319 30.300 0.031 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535