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 1umc_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALMTMVQALN RALDEEMAKD PRVVVLGEDV GKRGGVFLVT EGLLQKYGPD DATA SEQUENCE RVMDTPLSEA AIVGAALGMA AHGLRPVAEI QFADYIFPGF DQLVSQVAKL DATA SEQUENCE RYRSGGQFTA PLVVRMPSGG GVRGGHHHSQ SPEAHFVHTA GLKVVAVSTP DATA SEQUENCE YDAKGLLKAA IRDEDPVVFL EPKRLYRSVK EEVPEEDYTL PIGKAALRRE DATA SEQUENCE GKDLTLICYG TVMPEVLQAA AELAKAGVSA EVLDLRTLMP WDYEAVMNSV DATA SEQUENCE AKTGRVVLVS DAPRHASFVS EVAATIAEDL LDMLLAPPIR VTGFDTPYPY DATA SEQUENCE AQDKLYLPTV TRILNAAKRA LDY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.619 177.584 0.058 0.000 1.274 2 A CA 0.000 52.067 52.037 0.050 0.000 0.836 2 A CB 0.000 19.031 19.000 0.051 0.000 0.831 3 L N 2.006 123.257 121.223 0.047 0.000 2.290 3 L HA 0.705 5.045 4.340 0.000 0.000 0.284 3 L C 0.276 177.179 176.870 0.056 0.000 1.078 3 L CA 0.102 54.972 54.840 0.050 0.000 0.815 3 L CB 0.697 42.778 42.059 0.037 0.000 1.162 3 L HN 0.886 nan 8.230 nan 0.000 0.435 4 M N 1.013 120.654 119.600 0.069 0.000 2.644 4 M HA 0.539 5.020 4.480 0.000 0.000 0.273 4 M C -0.418 175.928 176.300 0.076 0.000 1.253 4 M CA -0.867 54.474 55.300 0.069 0.000 0.852 4 M CB 2.049 34.693 32.600 0.074 0.000 1.708 4 M HN 0.405 nan 8.290 nan 0.000 0.471 5 T N -1.725 112.872 114.554 0.071 0.000 2.816 5 T HA 0.336 4.686 4.350 0.000 0.000 0.282 5 T C 0.880 175.638 174.700 0.098 0.000 0.993 5 T CA -0.711 61.438 62.100 0.080 0.000 0.994 5 T CB 1.316 70.227 68.868 0.073 0.000 1.025 5 T HN 0.929 nan 8.240 nan 0.000 0.529 6 M N 0.828 120.501 119.600 0.121 0.000 2.149 6 M HA -0.119 4.361 4.480 0.000 0.000 0.261 6 M C 1.771 178.163 176.300 0.154 0.000 1.064 6 M CA 1.737 57.128 55.300 0.151 0.000 1.102 6 M CB -0.521 32.186 32.600 0.179 0.000 1.369 6 M HN 0.603 nan 8.290 nan 0.000 0.408 7 V N 0.792 120.777 119.914 0.119 0.000 2.343 7 V HA -0.304 3.816 4.120 0.000 0.000 0.247 7 V C 2.235 178.341 176.094 0.020 0.000 1.051 7 V CA 2.094 64.399 62.300 0.008 0.000 1.036 7 V CB -0.929 30.838 31.823 -0.094 0.000 0.654 7 V HN 0.591 nan 8.190 nan 0.000 0.451 8 Q N -0.170 119.653 119.800 0.038 0.000 2.050 8 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 8 Q C 2.461 178.489 176.000 0.047 0.000 0.980 8 Q CA 1.725 57.551 55.803 0.038 0.000 0.840 8 Q CB -0.446 28.320 28.738 0.046 0.000 0.898 8 Q HN 0.666 nan 8.270 nan 0.000 0.424 9 A N 1.090 123.951 122.820 0.068 0.000 1.883 9 A HA -0.180 4.141 4.320 0.000 0.000 0.217 9 A C 2.114 179.721 177.584 0.039 0.000 1.186 9 A CA 1.239 53.317 52.037 0.069 0.000 0.624 9 A CB -0.761 18.299 19.000 0.100 0.000 0.822 9 A HN 0.278 nan 8.150 nan 0.000 0.444 10 L N -0.109 121.147 121.223 0.056 0.000 2.046 10 L HA -0.212 4.128 4.340 0.000 0.000 0.208 10 L C 2.656 179.521 176.870 -0.008 0.000 1.077 10 L CA 1.573 56.433 54.840 0.034 0.000 0.747 10 L CB -0.649 41.467 42.059 0.095 0.000 0.896 10 L HN 0.573 nan 8.230 nan 0.000 0.432 11 N N 0.630 119.332 118.700 0.004 0.000 2.120 11 N HA -0.248 4.493 4.740 0.000 0.000 0.188 11 N C 2.074 177.586 175.510 0.002 0.000 1.024 11 N CA 1.404 54.454 53.050 -0.000 0.000 0.852 11 N CB 0.081 38.571 38.487 0.005 0.000 1.003 11 N HN 0.136 nan 8.380 nan 0.000 0.424 12 R N 1.058 121.563 120.500 0.008 0.000 2.073 12 R HA 0.019 4.359 4.340 0.000 0.000 0.234 12 R C 2.189 178.476 176.300 -0.022 0.000 1.134 12 R CA 1.795 57.901 56.100 0.009 0.000 0.952 12 R CB -0.961 29.354 30.300 0.025 0.000 0.850 12 R HN 0.265 nan 8.270 nan 0.000 0.433 13 A N 0.620 123.405 122.820 -0.058 0.000 1.865 13 A HA -0.126 4.194 4.320 0.000 0.000 0.217 13 A C 2.306 179.822 177.584 -0.113 0.000 1.191 13 A CA 1.714 53.683 52.037 -0.114 0.000 0.623 13 A CB -0.774 18.131 19.000 -0.158 0.000 0.826 13 A HN 0.364 nan 8.150 nan 0.000 0.444 14 L N -0.598 120.565 121.223 -0.101 0.000 2.012 14 L HA -0.223 4.117 4.340 0.000 0.000 0.210 14 L C 2.497 179.308 176.870 -0.098 0.000 1.073 14 L CA 1.756 56.529 54.840 -0.112 0.000 0.748 14 L CB -0.650 41.356 42.059 -0.088 0.000 0.891 14 L HN 0.403 nan 8.230 nan 0.000 0.431 15 D N 0.102 120.491 120.400 -0.018 0.000 2.117 15 D HA -0.197 4.443 4.640 0.000 0.000 0.197 15 D C 2.068 178.397 176.300 0.048 0.000 0.987 15 D CA 1.358 55.407 54.000 0.081 0.000 0.829 15 D CB 0.113 40.987 40.800 0.124 0.000 0.961 15 D HN 0.318 nan 8.370 nan 0.000 0.460 16 E N -0.115 120.084 120.200 -0.001 0.000 2.031 16 E HA -0.166 4.185 4.350 0.000 0.000 0.193 16 E C 2.101 178.671 176.600 -0.049 0.000 0.994 16 E CA 0.932 57.324 56.400 -0.013 0.000 0.800 16 E CB 0.013 29.690 29.700 -0.039 0.000 0.752 16 E HN 0.299 nan 8.360 nan 0.000 0.447 17 E N 0.281 120.422 120.200 -0.098 0.000 2.110 17 E HA -0.148 4.203 4.350 0.000 0.000 0.193 17 E C 2.033 178.539 176.600 -0.156 0.000 0.988 17 E CA 0.981 57.308 56.400 -0.121 0.000 0.804 17 E CB -0.149 29.465 29.700 -0.144 0.000 0.745 17 E HN 0.374 nan 8.360 nan 0.000 0.458 18 M N -0.006 119.448 119.600 -0.244 0.000 2.229 18 M HA -0.059 4.421 4.480 0.000 0.000 0.264 18 M C 2.292 178.405 176.300 -0.312 0.000 1.063 18 M CA 1.298 56.325 55.300 -0.454 0.000 1.114 18 M CB -0.175 31.840 32.600 -0.976 0.000 1.387 18 M HN 0.039 nan 8.290 nan 0.000 0.420 19 A N 0.263 123.051 122.820 -0.053 0.000 1.968 19 A HA -0.160 4.160 4.320 0.000 0.000 0.217 19 A C 2.069 179.680 177.584 0.046 0.000 1.169 19 A CA 1.732 53.858 52.037 0.149 0.000 0.638 19 A CB -0.388 18.722 19.000 0.185 0.000 0.812 19 A HN 0.346 nan 8.150 nan 0.000 0.446 20 K N -0.191 120.204 120.400 -0.009 0.000 2.062 20 K HA -0.085 4.235 4.320 0.000 0.000 0.205 20 K C -0.329 176.253 176.600 -0.030 0.000 1.051 20 K CA 1.462 57.738 56.287 -0.019 0.000 0.941 20 K CB 0.100 32.579 32.500 -0.035 0.000 0.719 20 K HN 0.319 nan 8.250 nan 0.000 0.440 21 D N -1.203 119.162 120.400 -0.058 0.000 2.620 21 D HA 0.241 4.881 4.640 0.000 0.000 0.252 21 D C -2.302 173.954 176.300 -0.073 0.000 1.207 21 D CA -2.459 51.506 54.000 -0.058 0.000 0.884 21 D CB 1.903 42.665 40.800 -0.065 0.000 1.262 21 D HN -0.173 nan 8.370 nan 0.000 0.552 22 P HA -0.051 nan 4.420 nan 0.000 0.219 22 P C 0.941 178.212 177.300 -0.048 0.000 1.146 22 P CA 0.879 63.958 63.100 -0.036 0.000 0.808 22 P CB 0.304 32.000 31.700 -0.007 0.000 0.779 23 R N -0.973 119.498 120.500 -0.047 0.000 2.280 23 R HA 0.048 4.388 4.340 0.000 0.000 0.207 23 R C 0.239 176.501 176.300 -0.062 0.000 1.043 23 R CA 0.218 56.294 56.100 -0.041 0.000 1.006 23 R CB -0.451 29.829 30.300 -0.034 0.000 0.885 23 R HN 0.092 nan 8.270 nan 0.000 0.467 24 V N 3.008 122.863 119.914 -0.097 0.000 2.439 24 V HA 0.107 4.227 4.120 0.000 0.000 0.271 24 V C 0.260 176.272 176.094 -0.138 0.000 1.040 24 V CA -0.270 61.956 62.300 -0.124 0.000 1.002 24 V CB 0.937 32.663 31.823 -0.162 0.000 1.000 24 V HN 0.010 nan 8.190 nan 0.000 0.477 25 V N 3.784 123.636 119.914 -0.103 0.000 2.962 25 V HA 0.816 4.936 4.120 0.000 0.000 0.313 25 V C -0.642 175.405 176.094 -0.077 0.000 1.099 25 V CA -0.770 61.477 62.300 -0.087 0.000 0.971 25 V CB 2.177 33.970 31.823 -0.050 0.000 1.028 25 V HN 0.378 nan 8.190 nan 0.000 0.430 26 V N 4.720 124.596 119.914 -0.064 0.000 2.459 26 V HA 0.725 4.845 4.120 0.000 0.000 0.295 26 V C -0.217 175.862 176.094 -0.026 0.000 1.029 26 V CA -0.363 61.908 62.300 -0.048 0.000 0.874 26 V CB 1.304 33.100 31.823 -0.045 0.000 0.985 26 V HN 1.090 nan 8.190 nan 0.000 0.438 27 L N 2.862 124.073 121.223 -0.019 0.000 2.445 27 L HA 1.146 5.486 4.340 0.000 0.000 0.262 27 L C -0.296 176.575 176.870 0.001 0.000 0.974 27 L CA -0.229 54.606 54.840 -0.008 0.000 0.822 27 L CB 2.318 44.371 42.059 -0.009 0.000 1.339 27 L HN 0.854 nan 8.230 nan 0.000 0.409 28 G N 1.222 110.026 108.800 0.008 0.000 2.324 28 G HA2 0.199 4.159 3.960 0.000 0.000 0.293 28 G HA3 0.199 4.159 3.960 0.000 0.000 0.293 28 G C -1.875 173.037 174.900 0.021 0.000 1.297 28 G CA -0.935 44.177 45.100 0.020 0.000 0.853 28 G HN 0.761 nan 8.290 nan 0.000 0.535 29 E N 1.302 121.521 120.200 0.032 0.000 2.257 29 E HA 0.370 4.720 4.350 0.000 0.000 0.278 29 E C -0.360 176.252 176.600 0.021 0.000 1.049 29 E CA 0.158 56.574 56.400 0.027 0.000 0.876 29 E CB 0.515 30.239 29.700 0.040 0.000 1.035 29 E HN 0.469 nan 8.360 nan 0.000 0.419 30 D N 1.667 122.072 120.400 0.008 0.000 2.945 30 D HA -0.179 4.461 4.640 0.000 0.000 0.225 30 D C 1.010 177.307 176.300 -0.004 0.000 1.158 30 D CA 0.937 54.936 54.000 -0.001 0.000 0.805 30 D CB -1.532 39.264 40.800 -0.008 0.000 1.098 30 D HN 0.388 nan 8.370 nan 0.000 0.426 31 V N -2.978 116.937 119.914 0.002 0.000 2.951 31 V HA 0.224 4.344 4.120 0.000 0.000 0.255 31 V C 1.940 178.035 176.094 0.002 0.000 1.088 31 V CA 1.640 63.941 62.300 0.002 0.000 1.109 31 V CB 0.152 31.979 31.823 0.005 0.000 0.724 31 V HN 0.224 nan 8.190 nan 0.000 0.471 32 G N 0.272 109.073 108.800 0.003 0.000 3.056 32 G HA2 -0.017 3.943 3.960 0.000 0.000 0.175 32 G HA3 -0.017 3.943 3.960 0.000 0.000 0.175 32 G C 1.226 176.128 174.900 0.003 0.000 1.894 32 G CA 0.500 45.604 45.100 0.006 0.000 0.910 32 G HN 0.359 nan 8.290 nan 0.000 0.462 33 K N -0.228 120.172 120.400 0.001 0.000 2.107 33 K HA -0.247 4.073 4.320 0.000 0.000 0.211 33 K C 2.551 179.147 176.600 -0.007 0.000 1.049 33 K CA 1.938 58.223 56.287 -0.003 0.000 0.927 33 K CB -0.091 32.407 32.500 -0.004 0.000 0.714 33 K HN 0.218 nan 8.250 nan 0.000 0.452 34 R N -0.520 119.974 120.500 -0.011 0.000 2.115 34 R HA -0.075 4.265 4.340 0.000 0.000 0.230 34 R C 1.215 177.502 176.300 -0.021 0.000 1.111 34 R CA 1.844 57.933 56.100 -0.018 0.000 0.976 34 R CB -0.403 29.883 30.300 -0.024 0.000 0.870 34 R HN 0.464 nan 8.270 nan 0.000 0.445 35 G N -1.833 106.958 108.800 -0.015 0.000 2.141 35 G HA2 -0.083 3.878 3.960 0.000 0.000 0.242 35 G HA3 -0.083 3.878 3.960 0.000 0.000 0.242 35 G C 0.549 175.434 174.900 -0.025 0.000 0.982 35 G CA 0.269 45.360 45.100 -0.015 0.000 0.662 35 G HN 1.111 nan 8.290 nan 0.000 0.527 36 G N -2.432 106.350 108.800 -0.031 0.000 2.785 36 G HA2 0.202 4.163 3.960 0.000 0.000 0.686 36 G HA3 0.202 4.163 3.960 0.000 0.000 0.686 36 G C 0.920 175.762 174.900 -0.096 0.000 1.155 36 G CA 0.615 45.690 45.100 -0.042 0.000 0.760 36 G HN 1.806 nan 8.290 nan 0.000 0.624 37 V N -1.095 118.722 119.914 -0.162 0.000 3.078 37 V HA 0.225 4.346 4.120 0.000 0.000 0.265 37 V C 1.703 177.449 176.094 -0.580 0.000 1.122 37 V CA 2.128 64.218 62.300 -0.350 0.000 1.141 37 V CB -0.646 30.921 31.823 -0.426 0.000 0.735 37 V HN 0.886 nan 8.190 nan 0.000 0.498 38 F N -0.328 119.534 119.950 -0.147 0.000 2.724 38 F HA 0.613 5.140 4.527 0.000 0.000 0.310 38 F C 1.061 176.691 175.800 -0.282 0.000 1.107 38 F CA -0.988 56.854 58.000 -0.263 0.000 1.218 38 F CB 0.346 39.056 39.000 -0.485 0.000 1.042 38 F HN -0.087 nan 8.300 nan 0.000 0.540 39 L N -1.605 119.585 121.223 -0.055 0.000 4.813 39 L HA -0.351 3.990 4.340 0.000 0.000 0.434 39 L C 1.340 178.173 176.870 -0.062 0.000 1.106 39 L CA 0.008 54.816 54.840 -0.054 0.000 0.991 39 L CB -2.120 39.913 42.059 -0.043 0.000 2.005 39 L HN 0.020 nan 8.230 nan 0.000 0.817 40 V N -0.159 119.704 119.914 -0.085 0.000 2.469 40 V HA -0.239 3.881 4.120 0.000 0.000 0.251 40 V C 2.165 178.242 176.094 -0.027 0.000 1.064 40 V CA 2.741 64.998 62.300 -0.071 0.000 1.066 40 V CB -0.575 31.212 31.823 -0.060 0.000 0.667 40 V HN 0.767 nan 8.190 nan 0.000 0.461 41 T N -2.561 111.982 114.554 -0.017 0.000 3.145 41 T HA 0.167 4.517 4.350 0.000 0.000 0.255 41 T C 0.508 175.212 174.700 0.006 0.000 1.039 41 T CA -0.254 61.845 62.100 -0.002 0.000 0.928 41 T CB -0.226 68.643 68.868 0.000 0.000 1.029 41 T HN 0.565 nan 8.240 nan 0.000 0.554 42 E N 1.061 121.259 120.200 -0.003 0.000 2.558 42 E HA 0.270 4.621 4.350 0.000 0.000 0.255 42 E C 1.469 178.076 176.600 0.012 0.000 0.968 42 E CA 1.080 57.480 56.400 -0.000 0.000 0.939 42 E CB -0.525 29.171 29.700 -0.008 0.000 0.921 42 E HN 0.515 nan 8.360 nan 0.000 0.477 43 G N 3.983 112.789 108.800 0.010 0.000 2.267 43 G HA2 -0.341 3.620 3.960 0.000 0.000 0.257 43 G HA3 -0.341 3.620 3.960 0.000 0.000 0.257 43 G C 0.857 175.774 174.900 0.028 0.000 0.998 43 G CA 0.458 45.564 45.100 0.009 0.000 0.620 43 G HN 0.552 nan 8.290 nan 0.000 0.529 44 L N -0.270 120.995 121.223 0.071 0.000 2.046 44 L HA -0.017 4.324 4.340 0.000 0.000 0.208 44 L C 2.786 179.747 176.870 0.153 0.000 1.077 44 L CA 1.676 56.617 54.840 0.169 0.000 0.747 44 L CB -0.564 41.589 42.059 0.157 0.000 0.896 44 L HN 0.381 nan 8.230 nan 0.000 0.432 45 L N 0.578 121.848 121.223 0.078 0.000 2.012 45 L HA -0.258 4.082 4.340 0.000 0.000 0.210 45 L C 2.802 179.688 176.870 0.027 0.000 1.073 45 L CA 1.956 56.830 54.840 0.057 0.000 0.748 45 L CB -0.801 41.276 42.059 0.029 0.000 0.891 45 L HN 0.423 nan 8.230 nan 0.000 0.431 46 Q N -0.628 119.171 119.800 -0.000 0.000 2.226 46 Q HA -0.276 4.065 4.340 0.000 0.000 0.204 46 Q C 2.147 178.103 176.000 -0.073 0.000 0.975 46 Q CA 1.968 57.754 55.803 -0.029 0.000 0.866 46 Q CB -0.508 28.212 28.738 -0.030 0.000 0.915 46 Q HN 0.640 nan 8.270 nan 0.000 0.440 47 K N -0.179 120.148 120.400 -0.122 0.000 2.128 47 K HA -0.047 4.273 4.320 0.000 0.000 0.202 47 K C 0.959 177.302 176.600 -0.428 0.000 1.050 47 K CA 0.717 56.813 56.287 -0.317 0.000 0.966 47 K CB 0.184 32.397 32.500 -0.479 0.000 0.759 47 K HN 0.206 nan 8.250 nan 0.000 0.454 48 Y N 0.018 120.311 120.300 -0.012 0.000 2.458 48 Y HA 0.303 4.853 4.550 0.000 0.000 0.254 48 Y C 0.683 176.577 175.900 -0.010 0.000 1.120 48 Y CA 0.339 58.431 58.100 -0.012 0.000 1.282 48 Y CB 1.155 39.606 38.460 -0.014 0.000 1.109 48 Y HN 0.282 nan 8.280 nan 0.000 0.526 49 G N 0.884 109.742 108.800 0.097 0.000 2.690 49 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 49 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 49 G C -1.998 172.937 174.900 0.057 0.000 1.277 49 G CA -0.523 44.613 45.100 0.059 0.000 0.799 49 G HN -0.006 nan 8.290 nan 0.000 0.613 50 P HA -0.004 nan 4.420 nan 0.000 0.222 50 P C 0.666 177.979 177.300 0.021 0.000 1.147 50 P CA 1.477 64.591 63.100 0.024 0.000 0.790 50 P CB 0.138 31.847 31.700 0.014 0.000 0.780 51 D N -0.435 119.979 120.400 0.024 0.000 2.336 51 D HA 0.034 4.674 4.640 0.000 0.000 0.229 51 D C 1.665 177.975 176.300 0.016 0.000 1.061 51 D CA 0.383 54.393 54.000 0.017 0.000 0.875 51 D CB 0.191 41.001 40.800 0.017 0.000 0.904 51 D HN 0.333 nan 8.370 nan 0.000 0.525 52 R N -0.581 119.935 120.500 0.026 0.000 2.513 52 R HA 0.183 4.523 4.340 0.000 0.000 0.245 52 R C -0.210 176.088 176.300 -0.002 0.000 0.908 52 R CA 0.132 56.236 56.100 0.007 0.000 1.023 52 R CB 2.044 32.356 30.300 0.021 0.000 1.338 52 R HN -0.125 nan 8.270 nan 0.000 0.575 53 V N 3.379 123.305 119.914 0.021 0.000 2.439 53 V HA 0.340 4.460 4.120 0.000 0.000 0.277 53 V C -0.496 175.605 176.094 0.013 0.000 1.008 53 V CA -0.626 61.684 62.300 0.016 0.000 0.846 53 V CB 1.287 33.136 31.823 0.042 0.000 1.031 53 V HN 0.165 nan 8.190 nan 0.000 0.441 54 M N 0.895 120.497 119.600 0.003 0.000 2.311 54 M HA 0.735 5.215 4.480 0.000 0.000 0.325 54 M C -1.059 175.243 176.300 0.002 0.000 1.061 54 M CA -0.587 54.715 55.300 0.003 0.000 0.957 54 M CB 1.823 34.423 32.600 0.000 0.000 1.646 54 M HN 0.199 nan 8.290 nan 0.000 0.434 55 D N 3.541 123.943 120.400 0.003 0.000 2.389 55 D HA 0.294 4.934 4.640 0.000 0.000 0.247 55 D C 0.095 176.396 176.300 0.002 0.000 1.128 55 D CA 0.624 54.625 54.000 0.003 0.000 0.884 55 D CB 1.557 42.358 40.800 0.002 0.000 1.194 55 D HN 0.807 nan 8.370 nan 0.000 0.441 56 T N -0.785 113.772 114.554 0.004 0.000 2.940 56 T HA 0.699 5.049 4.350 0.000 0.000 0.288 56 T C -2.472 172.230 174.700 0.003 0.000 1.045 56 T CA -1.845 60.257 62.100 0.004 0.000 1.018 56 T CB 1.465 70.337 68.868 0.007 0.000 1.151 56 T HN -0.041 nan 8.240 nan 0.000 0.529 57 P HA 0.250 nan 4.420 nan 0.000 0.273 57 P C -0.465 176.836 177.300 0.002 0.000 1.250 57 P CA -0.730 62.370 63.100 -0.000 0.000 0.793 57 P CB 0.366 32.065 31.700 -0.001 0.000 1.011 58 L N 1.301 122.522 121.223 -0.003 0.000 2.384 58 L HA 0.244 4.584 4.340 0.000 0.000 0.258 58 L C -0.185 176.684 176.870 -0.001 0.000 1.266 58 L CA 0.384 55.220 54.840 -0.007 0.000 1.162 58 L CB -0.892 41.153 42.059 -0.023 0.000 1.375 58 L HN 0.254 nan 8.230 nan 0.000 0.420 59 S N 1.156 116.864 115.700 0.013 0.000 2.680 59 S HA 0.242 4.712 4.470 0.000 0.000 0.262 59 S C 0.459 175.083 174.600 0.039 0.000 1.138 59 S CA -0.689 57.525 58.200 0.024 0.000 1.072 59 S CB 1.262 64.474 63.200 0.019 0.000 1.097 59 S HN 0.589 nan 8.310 nan 0.000 0.468 60 E N 2.989 123.225 120.200 0.060 0.000 2.204 60 E HA 0.079 4.429 4.350 0.000 0.000 0.194 60 E C 2.053 178.694 176.600 0.067 0.000 0.989 60 E CA 1.432 57.878 56.400 0.077 0.000 0.824 60 E CB -0.109 29.661 29.700 0.117 0.000 0.756 60 E HN 0.719 nan 8.360 nan 0.000 0.477 61 A N 0.823 123.683 122.820 0.066 0.000 1.897 61 A HA 0.021 4.342 4.320 0.000 0.000 0.215 61 A C 2.331 179.935 177.584 0.033 0.000 1.181 61 A CA 1.540 53.611 52.037 0.057 0.000 0.620 61 A CB -0.666 18.369 19.000 0.059 0.000 0.821 61 A HN 0.287 nan 8.150 nan 0.000 0.443 62 A N 0.057 122.893 122.820 0.027 0.000 1.898 62 A HA -0.038 4.283 4.320 0.000 0.000 0.216 62 A C 2.112 179.702 177.584 0.010 0.000 1.181 62 A CA 1.417 53.462 52.037 0.014 0.000 0.620 62 A CB -0.580 18.426 19.000 0.011 0.000 0.819 62 A HN 0.483 nan 8.150 nan 0.000 0.442 63 I N -0.487 120.093 120.570 0.017 0.000 2.090 63 I HA -0.238 3.932 4.170 0.000 0.000 0.236 63 I C 2.410 178.530 176.117 0.005 0.000 1.064 63 I CA 1.502 62.809 61.300 0.013 0.000 1.324 63 I CB -0.533 37.482 38.000 0.024 0.000 1.044 63 I HN 0.159 nan 8.210 nan 0.000 0.399 64 V N 1.106 121.025 119.914 0.009 0.000 2.255 64 V HA -0.241 3.879 4.120 0.000 0.000 0.247 64 V C 2.579 178.666 176.094 -0.011 0.000 1.051 64 V CA 2.305 64.602 62.300 -0.006 0.000 1.018 64 V CB -1.551 30.270 31.823 -0.004 0.000 0.641 64 V HN 0.616 nan 8.190 nan 0.000 0.445 65 G N -0.536 108.262 108.800 -0.004 0.000 2.421 65 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 65 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 65 G C 1.762 176.653 174.900 -0.015 0.000 1.171 65 G CA 1.084 46.178 45.100 -0.010 0.000 0.775 65 G HN 0.623 nan 8.290 nan 0.000 0.543 66 A N 1.117 123.930 122.820 -0.012 0.000 1.933 66 A HA 0.300 4.621 4.320 0.000 0.000 0.218 66 A C 2.809 180.384 177.584 -0.015 0.000 1.175 66 A CA 2.146 54.173 52.037 -0.016 0.000 0.628 66 A CB -0.741 18.250 19.000 -0.014 0.000 0.814 66 A HN 0.785 nan 8.150 nan 0.000 0.444 67 A N -0.265 122.546 122.820 -0.014 0.000 1.933 67 A HA -0.075 4.245 4.320 0.000 0.000 0.218 67 A C 2.157 179.733 177.584 -0.014 0.000 1.175 67 A CA 1.537 53.564 52.037 -0.016 0.000 0.628 67 A CB -0.546 18.441 19.000 -0.021 0.000 0.814 67 A HN 0.508 nan 8.150 nan 0.000 0.444 68 L N -0.245 120.968 121.223 -0.017 0.000 2.017 68 L HA -0.135 4.206 4.340 0.000 0.000 0.208 68 L C 2.445 179.311 176.870 -0.007 0.000 1.073 68 L CA 2.444 57.275 54.840 -0.015 0.000 0.745 68 L CB -1.509 40.536 42.059 -0.023 0.000 0.894 68 L HN 0.417 nan 8.230 nan 0.000 0.432 69 G N -0.214 108.578 108.800 -0.015 0.000 2.440 69 G HA2 -0.312 3.649 3.960 0.000 0.000 0.218 69 G HA3 -0.312 3.649 3.960 0.000 0.000 0.218 69 G C 1.575 176.489 174.900 0.024 0.000 1.154 69 G CA 1.013 46.106 45.100 -0.012 0.000 0.767 69 G HN 0.383 nan 8.290 nan 0.000 0.552 70 M N 0.840 120.450 119.600 0.018 0.000 2.086 70 M HA 0.018 4.499 4.480 0.000 0.000 0.261 70 M C 3.065 179.407 176.300 0.069 0.000 1.067 70 M CA 1.480 56.806 55.300 0.044 0.000 1.116 70 M CB -0.301 32.309 32.600 0.016 0.000 1.348 70 M HN 0.281 nan 8.290 nan 0.000 0.407 71 A N 0.485 123.327 122.820 0.037 0.000 1.902 71 A HA -0.054 4.266 4.320 0.000 0.000 0.217 71 A C 2.379 179.997 177.584 0.056 0.000 1.181 71 A CA 1.951 54.007 52.037 0.031 0.000 0.623 71 A CB -0.952 18.054 19.000 0.010 0.000 0.818 71 A HN 0.511 nan 8.150 nan 0.000 0.443 72 A N -1.749 121.117 122.820 0.076 0.000 2.015 72 A HA -0.169 4.151 4.320 0.000 0.000 0.219 72 A C 2.097 179.774 177.584 0.156 0.000 1.163 72 A CA 1.649 53.759 52.037 0.122 0.000 0.646 72 A CB -0.730 18.325 19.000 0.092 0.000 0.806 72 A HN 0.771 nan 8.150 nan 0.000 0.448 73 H N -1.707 117.390 119.070 0.046 0.000 2.465 73 H HA 0.167 4.723 4.556 0.000 0.000 0.289 73 H C 1.426 176.772 175.328 0.030 0.000 1.022 73 H CA 1.728 57.802 56.048 0.044 0.000 1.340 73 H CB 0.436 30.211 29.762 0.022 0.000 1.437 73 H HN 0.462 nan 8.280 nan 0.000 0.539 74 G N 0.283 109.077 108.800 -0.009 0.000 4.226 74 G HA2 0.029 3.990 3.960 0.000 0.000 0.220 74 G HA3 0.029 3.990 3.960 0.000 0.000 0.220 74 G C -0.113 174.790 174.900 0.006 0.000 0.817 74 G CA -0.224 44.834 45.100 -0.070 0.000 0.879 74 G HN 0.153 nan 8.290 nan 0.000 0.669 75 L N 0.387 121.639 121.223 0.049 0.000 2.400 75 L HA 0.701 5.042 4.340 0.000 0.000 0.264 75 L C 0.456 177.323 176.870 -0.005 0.000 1.061 75 L CA -1.103 53.749 54.840 0.020 0.000 0.799 75 L CB 1.241 43.317 42.059 0.029 0.000 1.240 75 L HN -0.063 nan 8.230 nan 0.000 0.461 76 R N 1.641 122.125 120.500 -0.027 0.000 2.494 76 R HA 0.290 4.630 4.340 0.000 0.000 0.284 76 R C -2.567 173.699 176.300 -0.056 0.000 1.525 76 R CA -1.529 54.546 56.100 -0.043 0.000 1.460 76 R CB 0.833 31.099 30.300 -0.056 0.000 1.134 76 R HN 0.313 nan 8.270 nan 0.000 0.592 77 P HA 0.107 nan 4.420 nan 0.000 0.279 77 P C -0.340 176.922 177.300 -0.063 0.000 1.239 77 P CA -0.274 62.796 63.100 -0.050 0.000 0.789 77 P CB 1.792 33.472 31.700 -0.032 0.000 0.933 78 V N 2.723 122.595 119.914 -0.070 0.000 2.305 78 V HA 0.432 4.552 4.120 0.000 0.000 0.275 78 V C 0.604 176.667 176.094 -0.052 0.000 1.020 78 V CA -0.769 61.484 62.300 -0.079 0.000 0.811 78 V CB 0.717 32.476 31.823 -0.107 0.000 1.031 78 V HN 0.722 nan 8.190 nan 0.000 0.439 79 A N 3.825 126.621 122.820 -0.040 0.000 2.316 79 A HA 0.701 5.021 4.320 0.000 0.000 0.284 79 A C -0.040 177.541 177.584 -0.005 0.000 1.115 79 A CA -0.334 51.691 52.037 -0.020 0.000 0.812 79 A CB 0.728 19.717 19.000 -0.020 0.000 1.064 79 A HN 0.800 nan 8.150 nan 0.000 0.489 80 E N 1.622 121.830 120.200 0.013 0.000 2.199 80 E HA 0.497 4.847 4.350 0.000 0.000 0.269 80 E C -1.436 175.199 176.600 0.059 0.000 0.899 80 E CA -0.649 55.773 56.400 0.037 0.000 0.772 80 E CB 0.967 30.692 29.700 0.041 0.000 1.155 80 E HN 0.479 nan 8.360 nan 0.000 0.408 81 I N 4.635 125.252 120.570 0.078 0.000 2.355 81 I HA 0.067 4.237 4.170 0.000 0.000 0.288 81 I C 1.318 177.534 176.117 0.165 0.000 0.999 81 I CA -0.027 61.348 61.300 0.124 0.000 1.163 81 I CB 1.190 39.255 38.000 0.109 0.000 1.316 81 I HN 0.856 nan 8.210 nan 0.000 0.454 82 Q N 4.245 124.182 119.800 0.230 0.000 2.156 82 Q HA -0.137 4.203 4.340 0.000 0.000 0.211 82 Q C -0.622 175.483 176.000 0.176 0.000 0.995 82 Q CA 2.061 58.020 55.803 0.258 0.000 0.877 82 Q CB 0.259 29.234 28.738 0.395 0.000 0.920 82 Q HN 0.519 nan 8.270 nan 0.000 0.416 83 F N -3.262 116.850 119.950 0.270 0.000 2.596 83 F HA 0.401 4.928 4.527 0.000 0.000 0.311 83 F C 0.416 176.210 175.800 -0.011 0.000 1.116 83 F CA -0.357 57.700 58.000 0.095 0.000 0.957 83 F CB 1.226 40.190 39.000 -0.061 0.000 1.250 83 F HN -0.145 nan 8.300 nan 0.000 0.444 84 A N 1.237 124.126 122.820 0.116 0.000 2.032 84 A HA -0.214 4.106 4.320 0.000 0.000 0.221 84 A C 1.520 179.059 177.584 -0.074 0.000 1.165 84 A CA 2.406 54.480 52.037 0.061 0.000 0.645 84 A CB -0.737 18.311 19.000 0.079 0.000 0.807 84 A HN 0.863 nan 8.150 nan 0.000 0.453 85 D N -1.617 118.699 120.400 -0.139 0.000 2.263 85 D HA -0.117 4.523 4.640 0.000 0.000 0.208 85 D C 0.477 176.660 176.300 -0.194 0.000 0.971 85 D CA 0.996 54.852 54.000 -0.241 0.000 0.867 85 D CB -0.274 40.312 40.800 -0.357 0.000 0.929 85 D HN 0.648 nan 8.370 nan 0.000 0.492 86 Y N -0.103 120.271 120.300 0.124 0.000 2.583 86 Y HA 0.269 4.819 4.550 0.000 0.000 0.294 86 Y C 1.378 177.281 175.900 0.006 0.000 1.170 86 Y CA -0.970 57.201 58.100 0.119 0.000 1.265 86 Y CB -0.323 38.254 38.460 0.194 0.000 1.119 86 Y HN -0.046 nan 8.280 nan 0.000 0.522 87 I N -0.823 119.683 120.570 -0.107 0.000 2.617 87 I HA -0.133 4.038 4.170 0.000 0.000 0.256 87 I C 1.592 177.746 176.117 0.061 0.000 1.167 87 I CA 1.007 62.287 61.300 -0.033 0.000 1.469 87 I CB -0.391 37.612 38.000 0.006 0.000 1.098 87 I HN 0.008 nan 8.210 nan 0.000 0.436 88 F N 1.606 121.717 119.950 0.269 0.000 2.120 88 F HA -0.097 4.430 4.527 0.000 0.000 0.300 88 F C -0.149 175.767 175.800 0.194 0.000 1.095 88 F CA 1.312 59.413 58.000 0.168 0.000 1.249 88 F CB -2.801 36.208 39.000 0.016 0.000 0.995 88 F HN 0.170 nan 8.300 nan 0.000 0.480 89 P HA -0.077 nan 4.420 nan 0.000 0.221 89 P C 1.399 178.822 177.300 0.205 0.000 1.145 89 P CA 1.784 65.019 63.100 0.225 0.000 0.795 89 P CB -0.192 31.610 31.700 0.169 0.000 0.775 90 G N -2.861 106.073 108.800 0.223 0.000 3.502 90 G HA2 -0.040 3.921 3.960 0.000 0.000 0.267 90 G HA3 -0.040 3.921 3.960 0.000 0.000 0.267 90 G C 0.806 175.838 174.900 0.220 0.000 1.090 90 G CA -0.293 44.912 45.100 0.175 0.000 0.795 90 G HN 0.064 nan 8.290 nan 0.000 0.535 91 F N 1.578 121.614 119.950 0.143 0.000 2.091 91 F HA -0.129 4.398 4.527 0.000 0.000 0.299 91 F C 2.156 178.030 175.800 0.123 0.000 1.103 91 F CA 2.016 60.116 58.000 0.167 0.000 1.228 91 F CB 0.057 39.196 39.000 0.231 0.000 0.984 91 F HN 0.290 nan 8.300 nan 0.000 0.477 92 D N -0.824 119.708 120.400 0.220 0.000 2.123 92 D HA -0.195 4.445 4.640 0.000 0.000 0.196 92 D C 2.125 178.433 176.300 0.012 0.000 0.992 92 D CA 1.253 55.311 54.000 0.097 0.000 0.833 92 D CB -0.098 40.772 40.800 0.117 0.000 0.954 92 D HN 0.200 nan 8.370 nan 0.000 0.455 93 Q N -0.302 119.515 119.800 0.028 0.000 2.096 93 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 93 Q C 2.282 178.254 176.000 -0.047 0.000 0.982 93 Q CA 0.695 56.497 55.803 -0.002 0.000 0.850 93 Q CB -0.573 28.173 28.738 0.014 0.000 0.901 93 Q HN 0.376 nan 8.270 nan 0.000 0.422 94 L N 0.354 121.527 121.223 -0.083 0.000 2.005 94 L HA -0.123 4.217 4.340 0.000 0.000 0.207 94 L C 2.275 179.037 176.870 -0.179 0.000 1.072 94 L CA 1.609 56.362 54.840 -0.145 0.000 0.744 94 L CB -0.574 41.372 42.059 -0.188 0.000 0.895 94 L HN 0.151 nan 8.230 nan 0.000 0.433 95 V N -4.625 115.128 119.914 -0.269 0.000 2.788 95 V HA 0.035 4.155 4.120 0.000 0.000 0.251 95 V C 1.982 178.017 176.094 -0.098 0.000 1.068 95 V CA 1.552 63.722 62.300 -0.217 0.000 1.090 95 V CB -0.210 31.410 31.823 -0.338 0.000 0.710 95 V HN 0.393 nan 8.190 nan 0.000 0.467 96 S N -0.676 114.985 115.700 -0.065 0.000 2.460 96 S HA 0.083 4.553 4.470 0.000 0.000 0.226 96 S C 1.951 176.545 174.600 -0.012 0.000 1.057 96 S CA 0.601 58.791 58.200 -0.018 0.000 0.948 96 S CB -0.017 63.187 63.200 0.006 0.000 0.822 96 S HN 0.551 nan 8.310 nan 0.000 0.512 97 Q N 0.703 120.489 119.800 -0.022 0.000 2.178 97 Q HA 0.183 4.524 4.340 0.000 0.000 0.195 97 Q C 2.447 178.435 176.000 -0.019 0.000 0.960 97 Q CA 0.834 56.626 55.803 -0.019 0.000 0.843 97 Q CB -0.714 28.010 28.738 -0.024 0.000 0.927 97 Q HN 0.343 nan 8.270 nan 0.000 0.487 98 V N 1.552 121.446 119.914 -0.034 0.000 2.237 98 V HA -0.222 3.898 4.120 0.000 0.000 0.245 98 V C 2.405 178.483 176.094 -0.025 0.000 1.046 98 V CA 2.053 64.332 62.300 -0.035 0.000 1.007 98 V CB -1.197 30.590 31.823 -0.059 0.000 0.638 98 V HN 0.330 nan 8.190 nan 0.000 0.445 99 A N -0.180 122.615 122.820 -0.041 0.000 1.933 99 A HA -0.199 4.121 4.320 0.000 0.000 0.218 99 A C 2.120 179.701 177.584 -0.004 0.000 1.175 99 A CA 1.834 53.851 52.037 -0.033 0.000 0.628 99 A CB -0.329 18.638 19.000 -0.055 0.000 0.814 99 A HN 0.623 nan 8.150 nan 0.000 0.444 100 K N -0.943 119.467 120.400 0.016 0.000 2.358 100 K HA 0.238 4.558 4.320 0.000 0.000 0.197 100 K C 1.357 178.025 176.600 0.113 0.000 1.025 100 K CA -0.118 56.212 56.287 0.072 0.000 1.104 100 K CB 0.079 32.622 32.500 0.073 0.000 0.855 100 K HN 0.309 nan 8.250 nan 0.000 0.531 101 L N 2.280 123.549 121.223 0.077 0.000 1.971 101 L HA -0.197 4.143 4.340 0.000 0.000 0.215 101 L C 2.452 179.403 176.870 0.136 0.000 1.072 101 L CA 1.860 56.755 54.840 0.092 0.000 0.758 101 L CB -0.398 41.702 42.059 0.069 0.000 0.889 101 L HN 0.109 nan 8.230 nan 0.000 0.433 102 R N -2.119 118.457 120.500 0.127 0.000 2.083 102 R HA -0.266 4.075 4.340 0.000 0.000 0.237 102 R C 2.410 178.791 176.300 0.135 0.000 1.137 102 R CA 2.105 58.278 56.100 0.121 0.000 0.951 102 R CB -0.690 29.668 30.300 0.097 0.000 0.851 102 R HN 0.491 nan 8.270 nan 0.000 0.434 103 Y N 1.680 121.997 120.300 0.028 0.000 2.089 103 Y HA -0.258 4.293 4.550 0.000 0.000 0.282 103 Y C 2.476 178.394 175.900 0.029 0.000 1.139 103 Y CA 2.434 60.547 58.100 0.021 0.000 1.123 103 Y CB -0.266 38.201 38.460 0.012 0.000 0.980 103 Y HN 0.130 nan 8.280 nan 0.000 0.493 104 R N -0.153 120.416 120.500 0.115 0.000 2.237 104 R HA -0.052 4.288 4.340 0.000 0.000 0.219 104 R C 1.543 177.850 176.300 0.010 0.000 1.080 104 R CA 1.415 57.532 56.100 0.028 0.000 0.995 104 R CB -0.798 29.558 30.300 0.093 0.000 0.875 104 R HN 0.373 nan 8.270 nan 0.000 0.462 105 S N -0.700 115.034 115.700 0.057 0.000 2.572 105 S HA 0.238 4.708 4.470 0.000 0.000 0.228 105 S C 1.172 175.776 174.600 0.006 0.000 0.963 105 S CA -0.111 58.152 58.200 0.105 0.000 0.939 105 S CB 0.548 63.931 63.200 0.305 0.000 0.804 105 S HN 0.588 nan 8.310 nan 0.000 0.480 106 G N 0.898 109.657 108.800 -0.069 0.000 2.283 106 G HA2 0.030 3.990 3.960 0.000 0.000 0.280 106 G HA3 0.030 3.990 3.960 0.000 0.000 0.280 106 G C 1.097 175.955 174.900 -0.071 0.000 1.029 106 G CA 0.328 45.367 45.100 -0.101 0.000 0.840 106 G HN 1.888 nan 8.290 nan 0.000 0.505 107 G N -1.658 107.118 108.800 -0.039 0.000 2.179 107 G HA2 -0.339 3.622 3.960 0.000 0.000 0.260 107 G HA3 -0.339 3.622 3.960 0.000 0.000 0.260 107 G C 1.063 175.910 174.900 -0.089 0.000 0.977 107 G CA 1.298 46.376 45.100 -0.036 0.000 0.641 107 G HN 0.902 nan 8.290 nan 0.000 0.533 108 Q N -1.316 118.397 119.800 -0.145 0.000 2.167 108 Q HA 0.168 4.508 4.340 0.000 0.000 0.202 108 Q C 0.322 175.962 176.000 -0.600 0.000 0.970 108 Q CA 0.918 56.488 55.803 -0.389 0.000 0.855 108 Q CB 0.137 28.575 28.738 -0.500 0.000 0.911 108 Q HN 0.585 nan 8.270 nan 0.000 0.438 109 F N 0.041 119.986 119.950 -0.009 0.000 2.532 109 F HA 0.322 4.849 4.527 0.000 0.000 0.321 109 F C 0.294 176.093 175.800 -0.001 0.000 1.089 109 F CA -0.944 57.054 58.000 -0.004 0.000 0.926 109 F CB 1.890 40.891 39.000 0.002 0.000 1.168 109 F HN -0.228 nan 8.300 nan 0.000 0.459 110 T N -0.981 113.676 114.554 0.171 0.000 2.930 110 T HA 0.811 5.162 4.350 0.000 0.000 0.290 110 T C -0.556 174.192 174.700 0.080 0.000 1.052 110 T CA -0.974 61.182 62.100 0.093 0.000 1.017 110 T CB 1.921 70.814 68.868 0.041 0.000 1.137 110 T HN 0.769 nan 8.240 nan 0.000 0.511 111 A N 2.360 125.208 122.820 0.046 0.000 3.218 111 A HA 0.526 4.846 4.320 0.000 0.000 0.321 111 A C -2.419 175.167 177.584 0.003 0.000 1.012 111 A CA -1.559 50.492 52.037 0.024 0.000 0.948 111 A CB 0.028 19.036 19.000 0.014 0.000 1.050 111 A HN 0.676 nan 8.150 nan 0.000 0.492 112 P HA 0.269 nan 4.420 nan 0.000 0.249 112 P C -0.778 176.505 177.300 -0.028 0.000 1.737 112 P CA 0.255 63.345 63.100 -0.017 0.000 1.128 112 P CB -0.349 31.340 31.700 -0.018 0.000 1.942 113 L N 1.075 122.278 121.223 -0.034 0.000 2.350 113 L HA 0.814 5.155 4.340 0.000 0.000 0.260 113 L C -0.992 175.844 176.870 -0.058 0.000 1.015 113 L CA -1.242 53.571 54.840 -0.045 0.000 0.821 113 L CB 1.726 43.762 42.059 -0.037 0.000 1.370 113 L HN -0.194 nan 8.230 nan 0.000 0.416 114 V N 1.366 121.238 119.914 -0.069 0.000 2.656 114 V HA 0.659 4.780 4.120 0.000 0.000 0.307 114 V C -0.648 175.408 176.094 -0.063 0.000 1.051 114 V CA -0.591 61.663 62.300 -0.075 0.000 0.893 114 V CB 2.055 33.805 31.823 -0.122 0.000 0.999 114 V HN 0.627 nan 8.190 nan 0.000 0.426 115 V N 5.383 125.265 119.914 -0.053 0.000 2.304 115 V HA 0.452 4.572 4.120 0.000 0.000 0.278 115 V C 0.251 176.346 176.094 0.001 0.000 1.018 115 V CA -0.657 61.612 62.300 -0.051 0.000 0.814 115 V CB 1.105 32.861 31.823 -0.112 0.000 1.021 115 V HN 0.791 nan 8.190 nan 0.000 0.440 116 R N 5.445 125.967 120.500 0.037 0.000 2.459 116 R HA 0.856 5.196 4.340 0.000 0.000 0.281 116 R C -0.303 176.049 176.300 0.087 0.000 1.050 116 R CA -0.323 55.848 56.100 0.119 0.000 1.055 116 R CB 1.346 31.710 30.300 0.108 0.000 1.045 116 R HN 0.830 nan 8.270 nan 0.000 0.495 117 M N -0.178 119.480 119.600 0.097 0.000 2.346 117 M HA 0.414 4.894 4.480 0.000 0.000 0.287 117 M C -3.017 173.285 176.300 0.002 0.000 1.100 117 M CA -2.357 52.977 55.300 0.058 0.000 0.950 117 M CB 2.610 35.245 32.600 0.058 0.000 1.815 117 M HN 0.173 nan 8.290 nan 0.000 0.497 118 P HA 0.434 nan 4.420 nan 0.000 0.275 118 P C -0.899 176.298 177.300 -0.171 0.000 1.228 118 P CA 0.003 62.964 63.100 -0.231 0.000 0.786 118 P CB 1.307 32.776 31.700 -0.385 0.000 0.927 119 S N 0.644 116.219 115.700 -0.207 0.000 2.776 119 S HA 0.860 5.330 4.470 0.000 0.000 0.292 119 S C -0.178 174.352 174.600 -0.118 0.000 1.187 119 S CA -0.231 57.912 58.200 -0.095 0.000 0.834 119 S CB 0.910 64.090 63.200 -0.033 0.000 1.199 119 S HN 0.849 nan 8.310 nan 0.000 0.514 120 G N -0.900 107.864 108.800 -0.061 0.000 2.787 120 G HA2 0.397 4.358 3.960 0.000 0.000 0.685 120 G HA3 0.397 4.358 3.960 0.000 0.000 0.685 120 G C 0.178 175.014 174.900 -0.106 0.000 1.437 120 G CA -0.114 44.951 45.100 -0.058 0.000 0.872 120 G HN 1.653 nan 8.290 nan 0.000 0.566 121 G N -1.530 107.229 108.800 -0.068 0.000 2.736 121 G HA2 0.766 4.726 3.960 0.000 0.000 0.229 121 G HA3 0.766 4.726 3.960 0.000 0.000 0.229 121 G C 1.489 176.389 174.900 0.001 0.000 1.380 121 G CA 0.954 45.948 45.100 -0.176 0.000 1.040 121 G HN 2.640 nan 8.290 nan 0.000 0.568 122 G N -2.500 106.366 108.800 0.111 0.000 2.143 122 G HA2 -0.038 3.923 3.960 0.000 0.000 0.248 122 G HA3 -0.038 3.923 3.960 0.000 0.000 0.248 122 G C 0.636 175.579 174.900 0.072 0.000 0.991 122 G CA 1.075 46.241 45.100 0.110 0.000 0.689 122 G HN 1.991 nan 8.290 nan 0.000 0.522 123 V N -3.888 116.062 119.914 0.060 0.000 3.111 123 V HA 0.571 4.691 4.120 0.000 0.000 0.343 123 V C 0.994 177.171 176.094 0.137 0.000 1.417 123 V CA 0.504 62.861 62.300 0.096 0.000 1.142 123 V CB -0.282 31.607 31.823 0.110 0.000 1.114 123 V HN 0.558 nan 8.190 nan 0.000 0.520 124 R N 0.556 121.130 120.500 0.123 0.000 3.333 124 R HA -0.166 4.175 4.340 0.000 0.000 0.256 124 R C 1.238 177.723 176.300 0.309 0.000 1.010 124 R CA 0.676 56.884 56.100 0.180 0.000 0.680 124 R CB -1.778 28.622 30.300 0.168 0.000 1.102 124 R HN 0.813 nan 8.270 nan 0.000 0.440 125 G N -0.257 108.655 108.800 0.186 0.000 2.939 125 G HA2 0.374 4.334 3.960 0.000 0.000 0.210 125 G HA3 0.374 4.334 3.960 0.000 0.000 0.210 125 G C 1.010 175.978 174.900 0.113 0.000 1.160 125 G CA 0.653 45.865 45.100 0.187 0.000 0.770 125 G HN 0.797 nan 8.290 nan 0.000 0.543 126 G N 0.332 109.267 108.800 0.226 0.000 2.552 126 G HA2 -0.340 3.620 3.960 0.000 0.000 0.265 126 G HA3 -0.340 3.620 3.960 0.000 0.000 0.265 126 G C 0.729 175.789 174.900 0.268 0.000 1.234 126 G CA 0.434 45.680 45.100 0.244 0.000 0.944 126 G HN 0.311 nan 8.290 nan 0.000 0.568 127 H N 0.028 119.140 119.070 0.071 0.000 2.395 127 H HA 0.104 4.660 4.556 0.000 0.000 0.299 127 H C 1.982 177.183 175.328 -0.212 0.000 1.070 127 H CA 1.967 58.018 56.048 0.004 0.000 1.356 127 H CB -0.178 29.647 29.762 0.106 0.000 1.401 127 H HN 0.614 nan 8.280 nan 0.000 0.524 128 H N -1.183 117.900 119.070 0.022 0.000 2.475 128 H HA 0.264 4.820 4.556 0.000 0.000 0.276 128 H C 0.020 175.255 175.328 -0.155 0.000 1.126 128 H CA 0.015 55.999 56.048 -0.107 0.000 1.023 128 H CB 0.181 29.914 29.762 -0.048 0.000 1.669 128 H HN 0.459 nan 8.280 nan 0.000 0.573 129 H N -1.431 117.532 119.070 -0.178 0.000 2.904 129 H HA 0.274 4.830 4.556 0.000 0.000 0.242 129 H C 0.298 175.587 175.328 -0.066 0.000 1.193 129 H CA 0.029 55.982 56.048 -0.159 0.000 0.946 129 H CB 1.142 30.780 29.762 -0.206 0.000 2.135 129 H HN 0.142 nan 8.280 nan 0.000 0.652 130 S N -0.423 115.215 115.700 -0.103 0.000 2.560 130 S HA 0.017 4.487 4.470 0.000 0.000 0.281 130 S C 0.539 174.983 174.600 -0.259 0.000 1.075 130 S CA -0.365 57.596 58.200 -0.398 0.000 1.295 130 S CB 1.144 63.597 63.200 -1.245 0.000 1.156 130 S HN 0.290 nan 8.310 nan 0.000 0.627 131 Q N 1.652 121.385 119.800 -0.111 0.000 2.414 131 Q HA 0.229 4.569 4.340 0.000 0.000 0.288 131 Q C -0.659 175.363 176.000 0.037 0.000 1.086 131 Q CA 0.517 56.322 55.803 0.004 0.000 0.943 131 Q CB 0.310 29.059 28.738 0.019 0.000 1.282 131 Q HN 0.105 nan 8.270 nan 0.000 0.438 132 S N 2.517 118.266 115.700 0.081 0.000 2.259 132 S HA 0.200 4.670 4.470 0.000 0.000 0.181 132 S C -2.087 172.551 174.600 0.064 0.000 1.589 132 S CA -0.849 57.399 58.200 0.080 0.000 1.234 132 S CB 1.002 64.261 63.200 0.098 0.000 1.119 132 S HN 0.501 nan 8.310 nan 0.000 0.458 133 P HA 0.027 nan 4.420 nan 0.000 0.255 133 P C 1.176 178.221 177.300 -0.424 0.000 1.357 133 P CA 0.020 63.088 63.100 -0.054 0.000 0.839 133 P CB 0.193 31.914 31.700 0.035 0.000 1.356 134 E N 1.057 121.128 120.200 -0.214 0.000 2.114 134 E HA -0.257 4.093 4.350 0.000 0.000 0.199 134 E C 1.781 178.249 176.600 -0.220 0.000 1.008 134 E CA 1.822 58.119 56.400 -0.173 0.000 0.810 134 E CB -1.471 28.194 29.700 -0.058 0.000 0.739 134 E HN 0.234 nan 8.360 nan 0.000 0.456 135 A N 2.362 125.079 122.820 -0.172 0.000 1.917 135 A HA -0.249 4.071 4.320 0.000 0.000 0.219 135 A C 2.117 179.640 177.584 -0.101 0.000 1.182 135 A CA 1.853 53.821 52.037 -0.115 0.000 0.633 135 A CB -1.009 17.889 19.000 -0.170 0.000 0.819 135 A HN 0.365 nan 8.150 nan 0.000 0.448 136 H N -1.363 117.631 119.070 -0.127 0.000 2.387 136 H HA -0.145 4.411 4.556 0.000 0.000 0.299 136 H C 1.909 177.360 175.328 0.205 0.000 1.099 136 H CA 1.882 57.972 56.048 0.069 0.000 1.315 136 H CB -0.396 29.433 29.762 0.112 0.000 1.380 136 H HN 0.606 nan 8.280 nan 0.000 0.513 137 F N -0.084 120.044 119.950 0.296 0.000 2.149 137 F HA -0.058 4.469 4.527 0.000 0.000 0.294 137 F C 2.724 178.577 175.800 0.089 0.000 1.095 137 F CA 0.164 58.249 58.000 0.142 0.000 1.276 137 F CB -1.284 37.759 39.000 0.071 0.000 1.023 137 F HN -0.132 nan 8.300 nan 0.000 0.480 138 V N -0.032 120.018 119.914 0.225 0.000 2.469 138 V HA -0.313 3.808 4.120 0.000 0.000 0.251 138 V C 2.305 178.525 176.094 0.210 0.000 1.064 138 V CA 2.306 64.694 62.300 0.147 0.000 1.066 138 V CB -0.956 30.909 31.823 0.070 0.000 0.667 138 V HN 0.415 nan 8.190 nan 0.000 0.461 139 H N 0.026 119.174 119.070 0.130 0.000 2.546 139 H HA 0.021 4.577 4.556 0.000 0.000 0.277 139 H C 0.784 176.181 175.328 0.114 0.000 1.004 139 H CA 0.843 56.965 56.048 0.122 0.000 1.231 139 H CB -0.131 29.705 29.762 0.122 0.000 1.382 139 H HN 0.384 nan 8.280 nan 0.000 0.580 140 T N 1.789 116.397 114.554 0.090 0.000 2.738 140 T HA 0.546 4.897 4.350 0.000 0.000 0.298 140 T C -0.079 174.603 174.700 -0.030 0.000 0.962 140 T CA -0.084 62.014 62.100 -0.003 0.000 0.972 140 T CB 0.802 69.702 68.868 0.053 0.000 0.928 140 T HN 0.474 nan 8.240 nan 0.000 0.474 141 A N 2.462 125.225 122.820 -0.094 0.000 2.511 141 A HA 0.557 4.877 4.320 0.000 0.000 0.242 141 A C 1.532 179.065 177.584 -0.086 0.000 1.069 141 A CA 0.376 52.354 52.037 -0.098 0.000 0.763 141 A CB -0.516 18.385 19.000 -0.167 0.000 1.001 141 A HN 1.469 nan 8.150 nan 0.000 0.498 142 G N 0.699 109.462 108.800 -0.061 0.000 2.195 142 G HA2 -0.151 3.809 3.960 0.000 0.000 0.224 142 G HA3 -0.151 3.809 3.960 0.000 0.000 0.224 142 G C -0.083 174.803 174.900 -0.024 0.000 0.990 142 G CA 0.140 45.215 45.100 -0.041 0.000 0.639 142 G HN 0.835 nan 8.290 nan 0.000 0.514 143 L N 0.552 121.765 121.223 -0.017 0.000 2.329 143 L HA 0.613 4.953 4.340 0.000 0.000 0.279 143 L C 0.235 177.103 176.870 -0.004 0.000 1.014 143 L CA -0.952 53.877 54.840 -0.018 0.000 0.814 143 L CB 1.894 43.941 42.059 -0.019 0.000 1.257 143 L HN -0.049 nan 8.230 nan 0.000 0.424 144 K N 1.932 122.324 120.400 -0.013 0.000 2.159 144 K HA 0.627 4.947 4.320 0.000 0.000 0.266 144 K C -1.183 175.408 176.600 -0.016 0.000 0.975 144 K CA -0.619 55.666 56.287 -0.004 0.000 0.865 144 K CB 2.323 34.824 32.500 0.001 0.000 1.087 144 K HN 0.245 nan 8.250 nan 0.000 0.446 145 V N 3.433 123.330 119.914 -0.028 0.000 2.487 145 V HA 0.368 4.489 4.120 0.000 0.000 0.298 145 V C -0.621 175.410 176.094 -0.105 0.000 1.028 145 V CA -0.911 61.355 62.300 -0.056 0.000 0.860 145 V CB 1.771 33.559 31.823 -0.059 0.000 0.991 145 V HN 0.437 nan 8.190 nan 0.000 0.427 146 V N 3.461 123.314 119.914 -0.102 0.000 2.588 146 V HA 0.868 4.988 4.120 0.000 0.000 0.304 146 V C 0.006 175.910 176.094 -0.317 0.000 1.042 146 V CA -0.517 61.685 62.300 -0.163 0.000 0.877 146 V CB 1.967 33.767 31.823 -0.038 0.000 0.996 146 V HN 0.995 nan 8.190 nan 0.000 0.425 147 A N 4.525 127.173 122.820 -0.286 0.000 2.340 147 A HA 0.820 5.140 4.320 0.000 0.000 0.297 147 A C -0.523 176.949 177.584 -0.186 0.000 1.195 147 A CA -0.537 51.353 52.037 -0.245 0.000 0.769 147 A CB 1.372 20.331 19.000 -0.069 0.000 1.163 147 A HN 1.263 nan 8.150 nan 0.000 0.472 148 V N 1.136 120.877 119.914 -0.289 0.000 2.837 148 V HA 0.862 4.982 4.120 0.000 0.000 0.310 148 V C 0.612 176.661 176.094 -0.076 0.000 1.059 148 V CA 0.272 62.482 62.300 -0.150 0.000 1.004 148 V CB 1.594 33.324 31.823 -0.155 0.000 1.045 148 V HN 1.287 nan 8.190 nan 0.000 0.465 149 S N -0.462 115.232 115.700 -0.010 0.000 2.817 149 S HA 0.307 4.778 4.470 0.000 0.000 0.262 149 S C 0.474 175.090 174.600 0.028 0.000 1.051 149 S CA 0.353 58.551 58.200 -0.004 0.000 1.185 149 S CB -0.212 62.994 63.200 0.010 0.000 1.152 149 S HN 1.608 nan 8.310 nan 0.000 0.653 150 T N -1.544 113.048 114.554 0.063 0.000 2.900 150 T HA 0.636 4.986 4.350 0.000 0.000 0.303 150 T C -2.896 171.884 174.700 0.133 0.000 1.142 150 T CA -1.639 60.522 62.100 0.101 0.000 1.007 150 T CB 1.712 70.663 68.868 0.139 0.000 1.156 150 T HN -0.264 nan 8.240 nan 0.000 0.490 151 P HA -0.038 nan 4.420 nan 0.000 0.217 151 P C 1.004 178.427 177.300 0.205 0.000 1.150 151 P CA 0.586 63.782 63.100 0.159 0.000 0.832 151 P CB -0.129 31.658 31.700 0.146 0.000 0.787 152 Y N 1.158 121.534 120.300 0.127 0.000 2.145 152 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 152 Y C 1.822 177.855 175.900 0.221 0.000 1.145 152 Y CA 1.782 59.991 58.100 0.182 0.000 1.148 152 Y CB -0.830 37.702 38.460 0.120 0.000 0.981 152 Y HN -0.091 nan 8.280 nan 0.000 0.507 153 D N 0.027 120.529 120.400 0.170 0.000 2.144 153 D HA -0.140 4.500 4.640 0.000 0.000 0.200 153 D C 2.297 178.643 176.300 0.076 0.000 0.978 153 D CA 1.223 55.274 54.000 0.085 0.000 0.833 153 D CB -0.548 40.332 40.800 0.134 0.000 0.961 153 D HN 0.480 nan 8.370 nan 0.000 0.470 154 A N 1.665 124.557 122.820 0.119 0.000 1.859 154 A HA -0.275 4.046 4.320 0.000 0.000 0.217 154 A C 2.129 179.778 177.584 0.109 0.000 1.198 154 A CA 2.193 54.345 52.037 0.192 0.000 0.629 154 A CB -0.597 18.506 19.000 0.172 0.000 0.830 154 A HN 0.204 nan 8.150 nan 0.000 0.446 155 K N -0.928 119.466 120.400 -0.010 0.000 2.001 155 K HA -0.081 4.239 4.320 0.000 0.000 0.208 155 K C 2.113 178.510 176.600 -0.339 0.000 1.048 155 K CA 1.500 57.694 56.287 -0.156 0.000 0.932 155 K CB -0.660 31.750 32.500 -0.149 0.000 0.715 155 K HN 0.361 nan 8.250 nan 0.000 0.437 156 G N 1.451 109.982 108.800 -0.448 0.000 2.446 156 G HA2 -0.231 3.730 3.960 0.000 0.000 0.217 156 G HA3 -0.231 3.730 3.960 0.000 0.000 0.217 156 G C 1.509 176.276 174.900 -0.222 0.000 1.168 156 G CA 0.925 45.719 45.100 -0.510 0.000 0.771 156 G HN 0.256 nan 8.290 nan 0.000 0.551 157 L N -0.508 120.682 121.223 -0.055 0.000 2.179 157 L HA 0.132 4.472 4.340 0.000 0.000 0.208 157 L C 2.586 179.461 176.870 0.009 0.000 1.096 157 L CA 0.030 54.914 54.840 0.074 0.000 0.779 157 L CB -0.235 41.964 42.059 0.233 0.000 0.922 157 L HN 0.196 nan 8.230 nan 0.000 0.443 158 L N 0.111 121.227 121.223 -0.178 0.000 2.056 158 L HA -0.155 4.185 4.340 0.000 0.000 0.207 158 L C 2.433 179.079 176.870 -0.374 0.000 1.078 158 L CA 1.782 56.240 54.840 -0.637 0.000 0.749 158 L CB -0.442 41.198 42.059 -0.699 0.000 0.901 158 L HN 0.061 nan 8.230 nan 0.000 0.433 159 K N -0.496 119.737 120.400 -0.280 0.000 2.057 159 K HA -0.129 4.191 4.320 0.000 0.000 0.207 159 K C 2.097 178.589 176.600 -0.180 0.000 1.049 159 K CA 1.362 57.509 56.287 -0.233 0.000 0.931 159 K CB -0.417 31.926 32.500 -0.262 0.000 0.714 159 K HN 0.473 nan 8.250 nan 0.000 0.440 160 A N 1.641 124.369 122.820 -0.153 0.000 1.877 160 A HA -0.164 4.156 4.320 0.000 0.000 0.216 160 A C 2.417 179.950 177.584 -0.086 0.000 1.186 160 A CA 1.977 53.959 52.037 -0.093 0.000 0.620 160 A CB -0.880 18.090 19.000 -0.049 0.000 0.822 160 A HN 0.340 nan 8.150 nan 0.000 0.443 161 A N 0.012 122.769 122.820 -0.104 0.000 1.892 161 A HA -0.156 4.165 4.320 0.000 0.000 0.218 161 A C 2.101 179.613 177.584 -0.119 0.000 1.188 161 A CA 1.697 53.674 52.037 -0.099 0.000 0.631 161 A CB -0.713 18.198 19.000 -0.148 0.000 0.822 161 A HN 0.529 nan 8.150 nan 0.000 0.447 162 I N -1.186 119.287 120.570 -0.161 0.000 2.454 162 I HA -0.238 3.932 4.170 0.000 0.000 0.254 162 I C 2.605 178.661 176.117 -0.101 0.000 1.156 162 I CA 1.217 62.433 61.300 -0.140 0.000 1.433 162 I CB -0.292 37.610 38.000 -0.164 0.000 1.082 162 I HN 0.315 nan 8.210 nan 0.000 0.432 163 R N -0.100 120.345 120.500 -0.091 0.000 2.210 163 R HA 0.017 4.357 4.340 0.000 0.000 0.203 163 R C 0.687 176.956 176.300 -0.051 0.000 1.010 163 R CA 0.089 56.148 56.100 -0.068 0.000 1.008 163 R CB -0.083 30.178 30.300 -0.065 0.000 0.923 163 R HN 0.205 nan 8.270 nan 0.000 0.469 164 D N 1.479 121.849 120.400 -0.050 0.000 2.425 164 D HA -0.048 4.592 4.640 0.000 0.000 0.247 164 D C 0.560 176.841 176.300 -0.032 0.000 1.147 164 D CA 0.304 54.284 54.000 -0.034 0.000 0.879 164 D CB 1.076 41.859 40.800 -0.027 0.000 1.179 164 D HN 0.011 nan 8.370 nan 0.000 0.456 165 E N 2.012 122.198 120.200 -0.024 0.000 2.481 165 E HA -0.010 4.340 4.350 0.000 0.000 0.195 165 E C -0.156 176.437 176.600 -0.012 0.000 1.047 165 E CA 0.412 56.800 56.400 -0.019 0.000 0.867 165 E CB 0.261 29.952 29.700 -0.015 0.000 0.858 165 E HN 0.500 nan 8.360 nan 0.000 0.513 166 D N 1.744 122.137 120.400 -0.012 0.000 2.225 166 D HA 0.211 4.851 4.640 0.000 0.000 0.249 166 D C -2.397 173.893 176.300 -0.017 0.000 1.052 166 D CA -1.868 52.127 54.000 -0.008 0.000 0.909 166 D CB 1.194 41.991 40.800 -0.005 0.000 1.186 166 D HN -0.163 nan 8.370 nan 0.000 0.431 167 P HA 0.011 nan 4.420 nan 0.000 0.264 167 P C -0.655 176.622 177.300 -0.038 0.000 1.193 167 P CA 0.039 63.119 63.100 -0.034 0.000 0.763 167 P CB 0.621 32.297 31.700 -0.039 0.000 0.810 168 V N 5.182 125.071 119.914 -0.041 0.000 2.531 168 V HA 0.220 4.341 4.120 0.000 0.000 0.301 168 V C -0.010 176.064 176.094 -0.034 0.000 1.034 168 V CA -0.710 61.577 62.300 -0.022 0.000 0.865 168 V CB 2.318 34.148 31.823 0.012 0.000 0.995 168 V HN 0.171 nan 8.190 nan 0.000 0.424 169 V N 5.548 125.420 119.914 -0.070 0.000 2.348 169 V HA 0.355 4.475 4.120 0.000 0.000 0.270 169 V C -0.467 175.629 176.094 0.002 0.000 1.037 169 V CA -0.276 61.938 62.300 -0.142 0.000 0.872 169 V CB 0.985 32.553 31.823 -0.425 0.000 1.002 169 V HN 0.704 nan 8.190 nan 0.000 0.464 170 F N 6.652 126.534 119.950 -0.113 0.000 2.334 170 F HA 0.605 5.132 4.527 0.000 0.000 0.367 170 F C -0.298 175.475 175.800 -0.044 0.000 1.115 170 F CA -0.660 57.300 58.000 -0.068 0.000 1.116 170 F CB 0.853 39.818 39.000 -0.060 0.000 1.230 170 F HN 0.287 nan 8.300 nan 0.000 0.484 171 L N 5.526 126.582 121.223 -0.278 0.000 2.292 171 L HA 0.353 4.693 4.340 0.000 0.000 0.284 171 L C -0.451 176.225 176.870 -0.323 0.000 1.065 171 L CA -0.033 54.694 54.840 -0.190 0.000 0.806 171 L CB 1.325 43.339 42.059 -0.076 0.000 1.175 171 L HN 0.488 nan 8.230 nan 0.000 0.431 172 E N 4.528 124.593 120.200 -0.226 0.000 2.207 172 E HA 0.296 4.647 4.350 0.000 0.000 0.250 172 E C -2.421 173.896 176.600 -0.471 0.000 0.890 172 E CA -1.992 54.224 56.400 -0.308 0.000 0.749 172 E CB 1.061 30.667 29.700 -0.157 0.000 1.193 172 E HN 0.299 nan 8.360 nan 0.000 0.423 173 P HA -0.113 nan 4.420 nan 0.000 0.259 173 P C 0.497 177.427 177.300 -0.617 0.000 1.211 173 P CA 0.228 63.106 63.100 -0.369 0.000 0.810 173 P CB 0.340 31.905 31.700 -0.224 0.000 0.815 174 K N 6.214 126.186 120.400 -0.713 0.000 2.152 174 K HA -0.204 4.116 4.320 0.000 0.000 0.206 174 K C 1.543 177.890 176.600 -0.422 0.000 1.048 174 K CA 1.147 56.880 56.287 -0.923 0.000 0.933 174 K CB -0.239 31.828 32.500 -0.723 0.000 0.721 174 K HN 0.305 nan 8.250 nan 0.000 0.447 175 R N 1.256 121.613 120.500 -0.239 0.000 2.237 175 R HA -0.038 4.302 4.340 0.000 0.000 0.219 175 R C 1.568 177.822 176.300 -0.077 0.000 1.080 175 R CA 1.068 57.112 56.100 -0.095 0.000 0.995 175 R CB -0.443 29.825 30.300 -0.055 0.000 0.875 175 R HN 0.268 nan 8.270 nan 0.000 0.462 176 L N -0.314 120.821 121.223 -0.148 0.000 2.607 176 L HA 0.166 4.507 4.340 0.000 0.000 0.228 176 L C 1.161 178.023 176.870 -0.014 0.000 1.123 176 L CA -0.297 54.496 54.840 -0.079 0.000 0.890 176 L CB -0.200 41.801 42.059 -0.097 0.000 1.103 176 L HN -0.028 nan 8.230 nan 0.000 0.468 177 Y N 1.500 121.749 120.300 -0.086 0.000 2.241 177 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 177 Y C 1.830 177.720 175.900 -0.018 0.000 1.166 177 Y CA 1.220 59.273 58.100 -0.079 0.000 1.203 177 Y CB -0.091 38.278 38.460 -0.152 0.000 0.977 177 Y HN 0.150 nan 8.280 nan 0.000 0.529 178 R N -1.616 118.980 120.500 0.161 0.000 2.563 178 R HA 0.118 4.458 4.340 0.000 0.000 0.443 178 R C 1.635 177.980 176.300 0.076 0.000 0.956 178 R CA 0.671 56.835 56.100 0.107 0.000 1.141 178 R CB 0.157 30.517 30.300 0.099 0.000 1.553 178 R HN 0.144 nan 8.270 nan 0.000 0.577 179 S N -0.669 115.069 115.700 0.063 0.000 2.419 179 S HA -0.037 4.433 4.470 0.000 0.000 0.233 179 S C 0.916 175.541 174.600 0.041 0.000 1.016 179 S CA 0.734 58.959 58.200 0.043 0.000 0.974 179 S CB 0.188 63.403 63.200 0.025 0.000 0.786 179 S HN 0.126 nan 8.310 nan 0.000 0.492 180 V N -0.089 119.854 119.914 0.048 0.000 3.225 180 V HA 0.461 4.582 4.120 0.000 0.000 0.293 180 V C -2.022 174.104 176.094 0.053 0.000 1.405 180 V CA -1.149 61.177 62.300 0.044 0.000 1.038 180 V CB 2.243 34.089 31.823 0.037 0.000 1.123 180 V HN 0.272 nan 8.190 nan 0.000 0.447 181 K N 4.090 124.518 120.400 0.047 0.000 2.419 181 K HA 0.429 4.750 4.320 0.000 0.000 0.244 181 K C -0.338 176.291 176.600 0.049 0.000 1.045 181 K CA -0.275 56.042 56.287 0.051 0.000 1.004 181 K CB 1.471 33.997 32.500 0.044 0.000 1.376 181 K HN 0.736 nan 8.250 nan 0.000 0.460 182 E N 1.957 122.194 120.200 0.063 0.000 2.280 182 E HA 0.050 4.400 4.350 0.000 0.000 0.261 182 E C -0.716 175.926 176.600 0.070 0.000 1.088 182 E CA -0.632 55.804 56.400 0.060 0.000 0.915 182 E CB 0.983 30.729 29.700 0.077 0.000 1.141 182 E HN 0.295 nan 8.360 nan 0.000 0.433 183 E N 1.315 121.543 120.200 0.047 0.000 2.257 183 E HA 0.200 4.551 4.350 0.000 0.000 0.278 183 E C -1.586 175.085 176.600 0.118 0.000 1.049 183 E CA -0.248 56.181 56.400 0.049 0.000 0.876 183 E CB 0.922 30.618 29.700 -0.006 0.000 1.035 183 E HN 0.201 nan 8.360 nan 0.000 0.419 184 V N 7.822 127.825 119.914 0.149 0.000 2.447 184 V HA 0.341 4.461 4.120 0.000 0.000 0.292 184 V C -2.258 173.948 176.094 0.187 0.000 1.021 184 V CA -2.045 60.403 62.300 0.245 0.000 0.850 184 V CB 1.713 33.679 31.823 0.238 0.000 1.005 184 V HN 0.766 nan 8.190 nan 0.000 0.426 185 P HA 0.096 nan 4.420 nan 0.000 0.265 185 P C 0.715 178.130 177.300 0.192 0.000 1.193 185 P CA 0.240 63.403 63.100 0.104 0.000 0.765 185 P CB 0.663 32.333 31.700 -0.050 0.000 0.823 186 E N 1.872 122.148 120.200 0.127 0.000 2.371 186 E HA -0.077 4.273 4.350 0.000 0.000 0.194 186 E C 0.494 177.168 176.600 0.123 0.000 1.012 186 E CA 0.447 56.916 56.400 0.116 0.000 0.860 186 E CB 0.173 29.918 29.700 0.075 0.000 0.811 186 E HN 0.680 nan 8.360 nan 0.000 0.502 187 E N 1.707 121.988 120.200 0.134 0.000 2.392 187 E HA 0.046 4.397 4.350 0.000 0.000 0.256 187 E C -0.016 176.703 176.600 0.198 0.000 1.145 187 E CA -0.521 55.956 56.400 0.129 0.000 0.929 187 E CB 0.565 30.327 29.700 0.103 0.000 0.998 187 E HN -0.234 nan 8.360 nan 0.000 0.442 188 D N 1.251 121.732 120.400 0.134 0.000 2.343 188 D HA 0.103 4.744 4.640 0.000 0.000 0.255 188 D C -1.293 175.112 176.300 0.175 0.000 1.187 188 D CA 0.066 54.125 54.000 0.099 0.000 0.875 188 D CB 0.220 41.043 40.800 0.037 0.000 1.136 188 D HN 0.503 nan 8.370 nan 0.000 0.469 189 Y N -0.122 120.167 120.300 -0.018 0.000 2.609 189 Y HA 0.547 5.097 4.550 0.000 0.000 0.336 189 Y C -0.906 174.962 175.900 -0.053 0.000 1.129 189 Y CA -1.041 57.046 58.100 -0.021 0.000 1.040 189 Y CB 0.892 39.351 38.460 -0.002 0.000 1.310 189 Y HN 0.201 nan 8.280 nan 0.000 0.460 190 T N 0.447 114.974 114.554 -0.045 0.000 2.888 190 T HA 0.847 5.198 4.350 0.000 0.000 0.288 190 T C -1.303 173.404 174.700 0.011 0.000 1.063 190 T CA -0.985 61.028 62.100 -0.144 0.000 1.010 190 T CB 1.896 70.714 68.868 -0.083 0.000 1.214 190 T HN 0.838 nan 8.240 nan 0.000 0.533 191 L N 1.146 122.359 121.223 -0.018 0.000 2.371 191 L HA 0.606 4.946 4.340 0.000 0.000 0.262 191 L C -2.395 174.499 176.870 0.040 0.000 1.006 191 L CA -2.603 52.268 54.840 0.051 0.000 0.818 191 L CB 2.801 44.890 42.059 0.050 0.000 1.354 191 L HN 0.576 nan 8.230 nan 0.000 0.415 192 P HA 0.224 nan 4.420 nan 0.000 0.282 192 P C -0.591 176.738 177.300 0.049 0.000 1.262 192 P CA -0.073 63.055 63.100 0.046 0.000 0.773 192 P CB 0.853 32.584 31.700 0.050 0.000 0.879 193 I N 2.499 123.092 120.570 0.039 0.000 2.496 193 I HA 0.230 4.400 4.170 0.000 0.000 0.285 193 I C 1.529 177.672 176.117 0.043 0.000 1.080 193 I CA 0.904 62.230 61.300 0.044 0.000 1.404 193 I CB 0.189 38.210 38.000 0.036 0.000 1.403 193 I HN 0.749 nan 8.210 nan 0.000 0.539 194 G N 4.527 113.359 108.800 0.054 0.000 2.179 194 G HA2 -0.168 3.793 3.960 0.000 0.000 0.220 194 G HA3 -0.168 3.793 3.960 0.000 0.000 0.220 194 G C -0.027 174.918 174.900 0.075 0.000 0.990 194 G CA -0.576 44.560 45.100 0.061 0.000 0.646 194 G HN 0.443 nan 8.290 nan 0.000 0.517 195 K N 0.797 121.244 120.400 0.078 0.000 2.413 195 K HA 0.785 5.105 4.320 0.000 0.000 0.257 195 K C 0.552 177.212 176.600 0.099 0.000 0.946 195 K CA 0.144 56.482 56.287 0.085 0.000 0.823 195 K CB 1.680 34.224 32.500 0.073 0.000 1.109 195 K HN 0.585 nan 8.250 nan 0.000 0.427 196 A N 1.856 124.743 122.820 0.112 0.000 2.366 196 A HA 0.619 4.939 4.320 0.000 0.000 0.250 196 A C -0.319 177.324 177.584 0.098 0.000 1.099 196 A CA -0.147 51.959 52.037 0.116 0.000 0.794 196 A CB 0.301 19.378 19.000 0.128 0.000 1.056 196 A HN 0.682 nan 8.150 nan 0.000 0.499 197 A N 0.878 123.756 122.820 0.096 0.000 2.330 197 A HA 0.564 4.884 4.320 0.000 0.000 0.313 197 A C -0.525 177.100 177.584 0.069 0.000 1.124 197 A CA -0.506 51.583 52.037 0.087 0.000 0.774 197 A CB 0.728 19.790 19.000 0.102 0.000 1.198 197 A HN 0.978 nan 8.150 nan 0.000 0.465 198 L N 3.924 125.180 121.223 0.055 0.000 2.315 198 L HA 0.321 4.662 4.340 0.000 0.000 0.283 198 L C 0.554 177.442 176.870 0.031 0.000 1.089 198 L CA 0.017 54.880 54.840 0.039 0.000 0.833 198 L CB 0.626 42.703 42.059 0.031 0.000 1.170 198 L HN 0.838 nan 8.230 nan 0.000 0.442 199 R N 4.200 124.716 120.500 0.027 0.000 2.128 199 R HA 0.238 4.579 4.340 0.000 0.000 0.211 199 R C 0.229 176.535 176.300 0.008 0.000 1.067 199 R CA 0.489 56.600 56.100 0.018 0.000 1.010 199 R CB 0.281 30.593 30.300 0.019 0.000 0.922 199 R HN 0.541 nan 8.270 nan 0.000 0.457 200 R N 0.799 121.304 120.500 0.008 0.000 2.564 200 R HA 0.223 4.563 4.340 0.000 0.000 0.284 200 R C -1.111 175.191 176.300 0.003 0.000 1.031 200 R CA -0.361 55.740 56.100 0.003 0.000 0.904 200 R CB 2.550 32.849 30.300 -0.001 0.000 1.199 200 R HN 0.016 nan 8.270 nan 0.000 0.443 201 E N 1.336 121.537 120.200 0.002 0.000 2.227 201 E HA 0.492 4.842 4.350 0.000 0.000 0.282 201 E C -0.620 175.979 176.600 -0.001 0.000 1.015 201 E CA -0.314 56.087 56.400 0.002 0.000 0.823 201 E CB 1.383 31.083 29.700 0.002 0.000 1.081 201 E HN 0.780 nan 8.360 nan 0.000 0.396 202 G N 2.334 111.133 108.800 -0.001 0.000 2.687 202 G HA2 0.313 4.274 3.960 0.000 0.000 0.291 202 G HA3 0.313 4.274 3.960 0.000 0.000 0.291 202 G C -0.577 174.321 174.900 -0.003 0.000 1.420 202 G CA -0.600 44.498 45.100 -0.003 0.000 0.796 202 G HN 0.539 nan 8.290 nan 0.000 0.485 203 K N -1.674 118.724 120.400 -0.004 0.000 2.585 203 K HA 0.278 4.598 4.320 0.000 0.000 0.210 203 K C -0.444 176.153 176.600 -0.004 0.000 1.294 203 K CA -0.159 56.126 56.287 -0.004 0.000 1.025 203 K CB 1.039 33.538 32.500 -0.002 0.000 1.076 203 K HN 0.234 nan 8.250 nan 0.000 0.613 204 D N 0.888 121.285 120.400 -0.005 0.000 2.392 204 D HA 0.139 4.780 4.640 0.000 0.000 0.206 204 D C -0.116 176.180 176.300 -0.007 0.000 1.046 204 D CA 0.306 54.304 54.000 -0.004 0.000 0.865 204 D CB 0.815 41.614 40.800 -0.002 0.000 0.969 204 D HN 0.149 nan 8.370 nan 0.000 0.509 205 L N -0.113 121.104 121.223 -0.011 0.000 2.612 205 L HA 0.315 4.656 4.340 0.000 0.000 0.256 205 L C -1.566 175.292 176.870 -0.020 0.000 0.949 205 L CA -0.217 54.613 54.840 -0.017 0.000 0.867 205 L CB 2.257 44.305 42.059 -0.017 0.000 1.417 205 L HN -0.327 nan 8.230 nan 0.000 0.414 206 T N 4.854 119.392 114.554 -0.027 0.000 2.794 206 T HA 0.658 5.008 4.350 0.000 0.000 0.280 206 T C -0.594 174.085 174.700 -0.034 0.000 0.987 206 T CA -0.221 61.863 62.100 -0.027 0.000 0.993 206 T CB 0.891 69.741 68.868 -0.029 0.000 0.939 206 T HN 0.480 nan 8.240 nan 0.000 0.449 207 L N 4.516 125.723 121.223 -0.028 0.000 2.318 207 L HA 0.538 4.878 4.340 0.000 0.000 0.277 207 L C -0.517 176.338 176.870 -0.025 0.000 1.008 207 L CA -0.624 54.195 54.840 -0.034 0.000 0.846 207 L CB 0.916 42.956 42.059 -0.032 0.000 1.220 207 L HN 0.517 nan 8.230 nan 0.000 0.423 208 I N 3.504 124.052 120.570 -0.036 0.000 2.331 208 I HA 0.479 4.649 4.170 0.000 0.000 0.292 208 I C 0.097 176.207 176.117 -0.011 0.000 0.998 208 I CA -0.345 60.946 61.300 -0.015 0.000 1.267 208 I CB 1.130 39.104 38.000 -0.045 0.000 1.386 208 I HN 0.706 nan 8.210 nan 0.000 0.476 209 C N 4.299 123.626 119.300 0.044 0.000 3.272 209 C HA 0.842 5.302 4.460 0.000 0.000 0.363 209 C C -1.247 173.837 174.990 0.156 0.000 1.514 209 C CA -0.973 58.050 59.018 0.008 0.000 1.185 209 C CB 1.532 29.221 27.740 -0.085 0.000 1.716 209 C HN 0.871 nan 8.230 nan 0.000 0.440 210 Y N -1.872 118.431 120.300 0.004 0.000 2.810 210 Y HA 0.673 5.223 4.550 0.000 0.000 0.355 210 Y C 0.477 176.363 175.900 -0.022 0.000 1.211 210 Y CA 0.130 58.232 58.100 0.002 0.000 1.112 210 Y CB -0.059 38.416 38.460 0.025 0.000 1.383 210 Y HN 2.539 nan 8.280 nan 0.000 0.458 211 G N 1.146 110.022 108.800 0.126 0.000 2.652 211 G HA2 -0.378 3.582 3.960 0.000 0.000 0.318 211 G HA3 -0.378 3.582 3.960 0.000 0.000 0.318 211 G C 0.907 175.748 174.900 -0.098 0.000 1.295 211 G CA 1.762 46.869 45.100 0.011 0.000 0.999 211 G HN 1.499 nan 8.290 nan 0.000 0.548 212 T N 0.668 115.151 114.554 -0.118 0.000 2.653 212 T HA -0.247 4.103 4.350 0.000 0.000 0.267 212 T C 2.519 177.155 174.700 -0.106 0.000 1.037 212 T CA 4.129 66.163 62.100 -0.110 0.000 1.159 212 T CB -0.823 67.992 68.868 -0.087 0.000 0.859 212 T HN 1.732 nan 8.240 nan 0.000 0.449 213 V N -1.220 118.601 119.914 -0.154 0.000 3.573 213 V HA 0.091 4.211 4.120 0.000 0.000 0.270 213 V C 2.076 178.109 176.094 -0.101 0.000 1.221 213 V CA 0.466 62.687 62.300 -0.131 0.000 1.163 213 V CB -0.873 30.845 31.823 -0.176 0.000 0.847 213 V HN 0.203 nan 8.190 nan 0.000 0.468 214 M N 0.869 120.416 119.600 -0.088 0.000 2.108 214 M HA -0.075 4.406 4.480 0.000 0.000 0.257 214 M C 0.227 176.505 176.300 -0.038 0.000 1.071 214 M CA 1.982 57.250 55.300 -0.053 0.000 1.093 214 M CB -2.696 29.887 32.600 -0.028 0.000 1.345 214 M HN 0.349 nan 8.290 nan 0.000 0.403 215 P HA -0.152 nan 4.420 nan 0.000 0.214 215 P C 1.262 178.547 177.300 -0.024 0.000 1.163 215 P CA 1.416 64.503 63.100 -0.022 0.000 0.889 215 P CB -0.053 31.636 31.700 -0.018 0.000 0.790 216 E N -0.901 119.279 120.200 -0.033 0.000 2.106 216 E HA -0.100 4.251 4.350 0.000 0.000 0.192 216 E C 2.015 178.592 176.600 -0.039 0.000 0.984 216 E CA 0.755 57.134 56.400 -0.034 0.000 0.806 216 E CB -1.311 28.364 29.700 -0.042 0.000 0.750 216 E HN 0.020 nan 8.360 nan 0.000 0.458 217 V N 0.804 120.689 119.914 -0.048 0.000 2.261 217 V HA -0.247 3.873 4.120 0.000 0.000 0.246 217 V C 2.257 178.332 176.094 -0.031 0.000 1.047 217 V CA 1.569 63.841 62.300 -0.047 0.000 1.015 217 V CB -0.561 31.229 31.823 -0.056 0.000 0.642 217 V HN 0.238 nan 8.190 nan 0.000 0.446 218 L N -0.332 120.877 121.223 -0.024 0.000 2.079 218 L HA -0.271 4.069 4.340 0.000 0.000 0.210 218 L C 2.658 179.520 176.870 -0.014 0.000 1.081 218 L CA 1.991 56.822 54.840 -0.015 0.000 0.752 218 L CB -0.598 41.455 42.059 -0.010 0.000 0.896 218 L HN 0.423 nan 8.230 nan 0.000 0.433 219 Q N -0.167 119.624 119.800 -0.015 0.000 2.167 219 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 219 Q C 2.282 178.273 176.000 -0.015 0.000 0.970 219 Q CA 1.370 57.165 55.803 -0.013 0.000 0.855 219 Q CB 0.019 28.750 28.738 -0.012 0.000 0.911 219 Q HN 0.533 nan 8.270 nan 0.000 0.438 220 A N 0.615 123.423 122.820 -0.020 0.000 1.930 220 A HA -0.084 4.236 4.320 0.000 0.000 0.217 220 A C 2.226 179.799 177.584 -0.018 0.000 1.175 220 A CA 1.472 53.496 52.037 -0.022 0.000 0.627 220 A CB -0.774 18.208 19.000 -0.030 0.000 0.815 220 A HN 0.519 nan 8.150 nan 0.000 0.443 221 A N 0.072 122.882 122.820 -0.018 0.000 1.858 221 A HA 0.146 4.466 4.320 0.000 0.000 0.216 221 A C 2.542 180.120 177.584 -0.011 0.000 1.190 221 A CA 2.183 54.211 52.037 -0.014 0.000 0.617 221 A CB -1.179 17.814 19.000 -0.013 0.000 0.827 221 A HN 1.099 nan 8.150 nan 0.000 0.443 222 A N -0.263 122.551 122.820 -0.010 0.000 1.917 222 A HA -0.238 4.082 4.320 0.000 0.000 0.219 222 A C 1.920 179.499 177.584 -0.007 0.000 1.182 222 A CA 1.878 53.910 52.037 -0.008 0.000 0.633 222 A CB -0.610 18.386 19.000 -0.007 0.000 0.819 222 A HN 0.657 nan 8.150 nan 0.000 0.448 223 E N -0.611 119.584 120.200 -0.009 0.000 2.274 223 E HA -0.034 4.316 4.350 0.000 0.000 0.194 223 E C 1.818 178.413 176.600 -0.008 0.000 0.996 223 E CA 0.534 56.930 56.400 -0.008 0.000 0.840 223 E CB -0.168 29.527 29.700 -0.009 0.000 0.772 223 E HN 0.638 nan 8.360 nan 0.000 0.491 224 L N 0.239 121.456 121.223 -0.009 0.000 2.156 224 L HA -0.088 4.253 4.340 0.000 0.000 0.208 224 L C 2.469 179.335 176.870 -0.007 0.000 1.095 224 L CA 0.629 55.464 54.840 -0.009 0.000 0.770 224 L CB -0.271 41.782 42.059 -0.011 0.000 0.914 224 L HN 0.137 nan 8.230 nan 0.000 0.439 225 A N 0.483 123.299 122.820 -0.007 0.000 1.858 225 A HA -0.216 4.104 4.320 0.000 0.000 0.216 225 A C 2.253 179.834 177.584 -0.005 0.000 1.190 225 A CA 1.578 53.611 52.037 -0.005 0.000 0.617 225 A CB -0.341 18.656 19.000 -0.005 0.000 0.827 225 A HN 0.292 nan 8.150 nan 0.000 0.443 226 K N -0.215 120.183 120.400 -0.005 0.000 2.211 226 K HA -0.065 4.255 4.320 0.000 0.000 0.204 226 K C 1.661 178.259 176.600 -0.004 0.000 1.047 226 K CA 1.082 57.367 56.287 -0.004 0.000 0.935 226 K CB -0.265 32.233 32.500 -0.004 0.000 0.728 226 K HN 0.441 nan 8.250 nan 0.000 0.452 227 A N 0.157 122.975 122.820 -0.004 0.000 2.307 227 A HA 0.291 4.611 4.320 0.000 0.000 0.218 227 A C 1.320 178.902 177.584 -0.003 0.000 1.228 227 A CA 0.563 52.597 52.037 -0.004 0.000 0.857 227 A CB -0.142 18.855 19.000 -0.004 0.000 0.897 227 A HN 0.379 nan 8.150 nan 0.000 0.495 228 G N -1.607 107.191 108.800 -0.003 0.000 2.176 228 G HA2 -0.203 3.758 3.960 0.000 0.000 0.253 228 G HA3 -0.203 3.758 3.960 0.000 0.000 0.253 228 G C 0.135 175.033 174.900 -0.003 0.000 0.979 228 G CA 0.168 45.266 45.100 -0.003 0.000 0.641 228 G HN 0.809 nan 8.290 nan 0.000 0.530 229 V N 1.151 121.063 119.914 -0.004 0.000 2.407 229 V HA 0.662 4.782 4.120 0.000 0.000 0.278 229 V C 0.724 176.815 176.094 -0.005 0.000 1.037 229 V CA 0.266 62.563 62.300 -0.004 0.000 0.900 229 V CB 1.738 33.558 31.823 -0.005 0.000 0.983 229 V HN 0.431 nan 8.190 nan 0.000 0.459 230 S N 4.603 120.301 115.700 -0.005 0.000 2.464 230 S HA 0.640 5.110 4.470 0.000 0.000 0.313 230 S C 0.118 174.714 174.600 -0.006 0.000 1.078 230 S CA -0.385 57.812 58.200 -0.005 0.000 1.096 230 S CB -0.035 63.163 63.200 -0.004 0.000 1.032 230 S HN 0.995 nan 8.310 nan 0.000 0.498 231 A N 3.976 126.791 122.820 -0.008 0.000 2.301 231 A HA 0.570 4.890 4.320 0.000 0.000 0.312 231 A C -0.069 177.510 177.584 -0.008 0.000 1.182 231 A CA -0.694 51.337 52.037 -0.010 0.000 0.826 231 A CB 0.583 19.575 19.000 -0.013 0.000 1.134 231 A HN 0.812 nan 8.150 nan 0.000 0.501 232 E N 1.861 122.056 120.200 -0.008 0.000 2.146 232 E HA 0.481 4.831 4.350 0.000 0.000 0.282 232 E C -1.265 175.333 176.600 -0.004 0.000 0.989 232 E CA -0.394 56.003 56.400 -0.004 0.000 0.799 232 E CB 1.039 30.737 29.700 -0.003 0.000 1.088 232 E HN 0.393 nan 8.360 nan 0.000 0.397 233 V N 5.951 125.865 119.914 0.000 0.000 2.370 233 V HA 0.293 4.413 4.120 0.000 0.000 0.279 233 V C -0.511 175.593 176.094 0.016 0.000 1.029 233 V CA -0.724 61.578 62.300 0.003 0.000 0.870 233 V CB 1.158 32.981 31.823 0.001 0.000 0.984 233 V HN 0.567 nan 8.190 nan 0.000 0.451 234 L N 4.706 125.942 121.223 0.023 0.000 2.343 234 L HA 0.593 4.933 4.340 0.000 0.000 0.278 234 L C -0.582 176.329 176.870 0.068 0.000 0.996 234 L CA -0.157 54.710 54.840 0.045 0.000 0.831 234 L CB 1.621 43.707 42.059 0.045 0.000 1.232 234 L HN 0.675 nan 8.230 nan 0.000 0.413 235 D N 4.367 124.815 120.400 0.081 0.000 2.396 235 D HA 0.194 4.834 4.640 0.000 0.000 0.225 235 D C 1.112 177.493 176.300 0.136 0.000 1.121 235 D CA -0.143 53.923 54.000 0.111 0.000 0.853 235 D CB 0.785 41.640 40.800 0.091 0.000 1.043 235 D HN 0.585 nan 8.370 nan 0.000 0.500 236 L N 3.685 125.016 121.223 0.180 0.000 2.079 236 L HA -0.200 4.140 4.340 0.000 0.000 0.210 236 L C 2.089 179.033 176.870 0.123 0.000 1.081 236 L CA 0.738 55.684 54.840 0.177 0.000 0.752 236 L CB -0.346 41.845 42.059 0.220 0.000 0.896 236 L HN 0.569 nan 8.230 nan 0.000 0.433 237 R N -2.080 118.480 120.500 0.099 0.000 1.247 237 R HA -0.208 4.132 4.340 0.000 0.000 0.031 237 R C 0.525 176.803 176.300 -0.037 0.000 0.958 237 R CA 2.096 58.221 56.100 0.040 0.000 1.979 237 R CB -1.836 28.503 30.300 0.064 0.000 0.185 237 R HN 0.292 nan 8.270 nan 0.000 0.728 238 T N 1.690 116.244 114.554 0.001 0.000 2.749 238 T HA 0.475 4.825 4.350 0.000 0.000 0.287 238 T C 1.235 175.898 174.700 -0.061 0.000 0.970 238 T CA -0.377 61.705 62.100 -0.031 0.000 0.980 238 T CB 1.413 70.304 68.868 0.038 0.000 0.924 238 T HN 0.175 nan 8.240 nan 0.000 0.456 239 L N 2.106 123.154 121.223 -0.293 0.000 2.375 239 L HA 0.375 4.715 4.340 0.000 0.000 0.215 239 L C 0.537 177.251 176.870 -0.259 0.000 1.108 239 L CA 0.398 54.834 54.840 -0.674 0.000 0.830 239 L CB -0.034 41.237 42.059 -1.312 0.000 0.959 239 L HN 0.476 nan 8.230 nan 0.000 0.457 240 M N 1.107 120.669 119.600 -0.064 0.000 2.265 240 M HA 0.422 4.903 4.480 0.000 0.000 0.251 240 M C -3.002 173.330 176.300 0.052 0.000 1.005 240 M CA -2.147 53.200 55.300 0.079 0.000 0.998 240 M CB 1.909 34.532 32.600 0.038 0.000 2.070 240 M HN -0.329 nan 8.290 nan 0.000 0.476 241 P HA 0.290 nan 4.420 nan 0.000 0.286 241 P C -0.828 176.564 177.300 0.154 0.000 1.269 241 P CA -0.141 63.013 63.100 0.089 0.000 0.787 241 P CB 0.314 32.014 31.700 -0.000 0.000 0.920 242 W N 2.538 123.903 121.300 0.108 0.000 2.237 242 W HA 0.268 4.928 4.660 0.000 0.000 0.335 242 W C -0.108 176.495 176.519 0.141 0.000 1.230 242 W CA -0.611 56.820 57.345 0.143 0.000 1.253 242 W CB -0.360 29.276 29.460 0.294 0.000 1.129 242 W HN 0.318 nan 8.180 nan 0.000 0.590 243 D N 2.145 122.734 120.400 0.315 0.000 2.540 243 D HA -0.121 4.519 4.640 0.000 0.000 0.237 243 D C 0.984 177.361 176.300 0.128 0.000 1.181 243 D CA 0.109 54.207 54.000 0.164 0.000 1.119 243 D CB -0.613 40.291 40.800 0.173 0.000 1.119 243 D HN 0.408 nan 8.370 nan 0.000 0.498 244 Y N 3.153 123.278 120.300 -0.292 0.000 2.114 244 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 244 Y C 1.776 177.621 175.900 -0.091 0.000 1.165 244 Y CA 1.705 59.562 58.100 -0.405 0.000 1.148 244 Y CB 0.378 38.501 38.460 -0.561 0.000 0.972 244 Y HN 0.254 nan 8.280 nan 0.000 0.504 245 E N 0.571 120.803 120.200 0.052 0.000 2.031 245 E HA -0.239 4.112 4.350 0.000 0.000 0.193 245 E C 2.509 179.093 176.600 -0.027 0.000 0.994 245 E CA 1.239 57.650 56.400 0.018 0.000 0.800 245 E CB -1.271 28.467 29.700 0.063 0.000 0.752 245 E HN 0.565 nan 8.360 nan 0.000 0.447 246 A N 1.506 124.338 122.820 0.021 0.000 1.892 246 A HA -0.199 4.122 4.320 0.000 0.000 0.218 246 A C 2.702 180.296 177.584 0.018 0.000 1.188 246 A CA 2.107 54.164 52.037 0.034 0.000 0.631 246 A CB -0.921 18.121 19.000 0.071 0.000 0.822 246 A HN 0.145 nan 8.150 nan 0.000 0.447 247 V N -0.180 119.754 119.914 0.033 0.000 2.261 247 V HA -0.290 3.830 4.120 0.000 0.000 0.246 247 V C 2.698 178.751 176.094 -0.067 0.000 1.047 247 V CA 2.087 64.403 62.300 0.027 0.000 1.015 247 V CB -0.676 31.247 31.823 0.167 0.000 0.642 247 V HN 0.515 nan 8.190 nan 0.000 0.446 248 M N -0.001 119.482 119.600 -0.194 0.000 2.159 248 M HA -0.165 4.315 4.480 0.000 0.000 0.263 248 M C 1.944 178.184 176.300 -0.100 0.000 1.063 248 M CA 1.505 56.679 55.300 -0.210 0.000 1.110 248 M CB -1.902 30.465 32.600 -0.389 0.000 1.374 248 M HN 0.483 nan 8.290 nan 0.000 0.411 249 N N -0.255 118.402 118.700 -0.071 0.000 2.025 249 N HA -0.164 4.577 4.740 0.000 0.000 0.194 249 N C 1.888 177.384 175.510 -0.024 0.000 1.044 249 N CA 1.665 54.696 53.050 -0.032 0.000 0.851 249 N CB -0.150 38.329 38.487 -0.014 0.000 1.036 249 N HN 0.280 nan 8.380 nan 0.000 0.422 250 S N 0.583 116.270 115.700 -0.020 0.000 2.359 250 S HA -0.127 4.343 4.470 0.000 0.000 0.223 250 S C 2.053 176.640 174.600 -0.022 0.000 1.039 250 S CA 1.185 59.376 58.200 -0.015 0.000 1.042 250 S CB -0.419 62.776 63.200 -0.008 0.000 0.915 250 S HN 0.129 nan 8.310 nan 0.000 0.439 251 V N 2.321 122.216 119.914 -0.033 0.000 2.392 251 V HA -0.157 3.963 4.120 0.000 0.000 0.249 251 V C 2.829 178.904 176.094 -0.031 0.000 1.059 251 V CA 1.729 64.007 62.300 -0.037 0.000 1.051 251 V CB -1.469 30.324 31.823 -0.049 0.000 0.658 251 V HN 0.630 nan 8.190 nan 0.000 0.455 252 A N -0.085 122.716 122.820 -0.030 0.000 1.883 252 A HA -0.285 4.035 4.320 0.000 0.000 0.217 252 A C 2.342 179.919 177.584 -0.013 0.000 1.186 252 A CA 2.336 54.361 52.037 -0.020 0.000 0.624 252 A CB -0.484 18.505 19.000 -0.018 0.000 0.822 252 A HN 0.534 nan 8.150 nan 0.000 0.444 253 K N -0.608 119.785 120.400 -0.012 0.000 1.965 253 K HA -0.179 4.141 4.320 0.000 0.000 0.214 253 K C 2.306 178.902 176.600 -0.008 0.000 1.046 253 K CA 2.376 58.658 56.287 -0.008 0.000 0.944 253 K CB -0.634 31.862 32.500 -0.006 0.000 0.726 253 K HN 0.580 nan 8.250 nan 0.000 0.441 254 T N -2.727 111.821 114.554 -0.011 0.000 2.788 254 T HA -0.031 4.320 4.350 0.000 0.000 0.268 254 T C 1.661 176.354 174.700 -0.011 0.000 1.044 254 T CA 1.774 63.868 62.100 -0.011 0.000 1.139 254 T CB -0.702 68.157 68.868 -0.015 0.000 0.867 254 T HN 0.610 nan 8.240 nan 0.000 0.454 255 G N 2.301 111.091 108.800 -0.016 0.000 2.234 255 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 255 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 255 G C 0.235 175.118 174.900 -0.028 0.000 0.987 255 G CA 0.251 45.341 45.100 -0.017 0.000 0.625 255 G HN 1.020 nan 8.290 nan 0.000 0.532 256 R N -0.913 119.567 120.500 -0.032 0.000 2.564 256 R HA 0.792 5.132 4.340 0.000 0.000 0.284 256 R C -1.669 174.599 176.300 -0.053 0.000 1.031 256 R CA -0.649 55.422 56.100 -0.048 0.000 0.904 256 R CB 2.212 32.492 30.300 -0.033 0.000 1.199 256 R HN 0.710 nan 8.270 nan 0.000 0.443 257 V N 2.359 122.230 119.914 -0.072 0.000 2.876 257 V HA 0.654 4.775 4.120 0.000 0.000 0.312 257 V C -1.341 174.702 176.094 -0.085 0.000 1.085 257 V CA -0.749 61.508 62.300 -0.072 0.000 0.945 257 V CB 2.437 34.214 31.823 -0.076 0.000 1.017 257 V HN 0.625 nan 8.190 nan 0.000 0.428 258 V N 6.770 126.637 119.914 -0.080 0.000 2.525 258 V HA 0.531 4.651 4.120 0.000 0.000 0.299 258 V C -0.895 175.142 176.094 -0.096 0.000 1.034 258 V CA -0.534 61.713 62.300 -0.089 0.000 0.863 258 V CB 1.620 33.398 31.823 -0.075 0.000 0.999 258 V HN 0.735 nan 8.190 nan 0.000 0.423 259 L N 6.035 127.188 121.223 -0.117 0.000 2.282 259 L HA 0.713 5.053 4.340 0.000 0.000 0.288 259 L C -0.251 176.537 176.870 -0.136 0.000 1.033 259 L CA -0.294 54.470 54.840 -0.127 0.000 0.807 259 L CB 1.706 43.668 42.059 -0.163 0.000 1.209 259 L HN 0.359 nan 8.230 nan 0.000 0.423 260 V N 1.655 121.486 119.914 -0.138 0.000 2.604 260 V HA 0.851 4.971 4.120 0.000 0.000 0.305 260 V C -0.214 175.734 176.094 -0.243 0.000 1.043 260 V CA -0.365 61.831 62.300 -0.174 0.000 0.888 260 V CB 1.820 33.550 31.823 -0.155 0.000 0.995 260 V HN 0.799 nan 8.190 nan 0.000 0.429 261 S N 1.479 117.029 115.700 -0.250 0.000 2.552 261 S HA 0.319 4.790 4.470 0.000 0.000 0.272 261 S C -0.207 174.265 174.600 -0.212 0.000 1.150 261 S CA -0.195 57.821 58.200 -0.306 0.000 0.849 261 S CB 1.999 65.066 63.200 -0.222 0.000 1.113 261 S HN 0.965 nan 8.310 nan 0.000 0.458 262 D N 1.942 122.248 120.400 -0.156 0.000 2.339 262 D HA 0.226 4.866 4.640 0.000 0.000 0.217 262 D C 0.754 177.091 176.300 0.061 0.000 1.050 262 D CA 0.034 54.006 54.000 -0.048 0.000 0.856 262 D CB -0.048 40.788 40.800 0.060 0.000 0.922 262 D HN 0.578 nan 8.370 nan 0.000 0.518 263 A N 1.378 124.217 122.820 0.031 0.000 2.407 263 A HA 0.437 4.757 4.320 0.000 0.000 0.248 263 A C -2.344 175.271 177.584 0.050 0.000 1.082 263 A CA -1.076 51.012 52.037 0.085 0.000 0.785 263 A CB -0.138 18.917 19.000 0.092 0.000 1.020 263 A HN 0.009 nan 8.150 nan 0.000 0.489 264 P HA 0.004 nan 4.420 nan 0.000 0.265 264 P C 0.898 178.207 177.300 0.015 0.000 1.187 264 P CA 0.001 63.148 63.100 0.079 0.000 0.766 264 P CB 0.461 32.218 31.700 0.095 0.000 0.820 265 R N 2.553 123.054 120.500 0.003 0.000 2.075 265 R HA -0.144 4.196 4.340 0.000 0.000 0.230 265 R C 0.274 176.554 176.300 -0.034 0.000 1.140 265 R CA 1.216 57.295 56.100 -0.035 0.000 0.928 265 R CB -0.731 29.552 30.300 -0.029 0.000 0.834 265 R HN 0.593 nan 8.270 nan 0.000 0.429 266 H N -0.276 118.765 119.070 -0.049 0.000 3.157 266 H HA 0.046 4.602 4.556 0.000 0.000 0.299 266 H C 0.451 175.733 175.328 -0.076 0.000 0.961 266 H CA 0.979 56.994 56.048 -0.055 0.000 1.428 266 H CB 0.550 30.286 29.762 -0.043 0.000 1.459 266 H HN 0.556 nan 8.280 nan 0.000 0.566 267 A N 2.615 125.399 122.820 -0.059 0.000 2.832 267 A HA -0.241 4.079 4.320 0.000 0.000 0.280 267 A C 1.187 178.722 177.584 -0.082 0.000 1.464 267 A CA 0.802 52.792 52.037 -0.078 0.000 0.804 267 A CB -2.191 16.759 19.000 -0.083 0.000 1.020 267 A HN 0.813 nan 8.150 nan 0.000 0.563 268 S N -1.725 113.933 115.700 -0.070 0.000 2.661 268 S HA 0.672 5.142 4.470 0.000 0.000 0.265 268 S C 0.798 175.403 174.600 0.008 0.000 1.225 268 S CA 0.144 58.326 58.200 -0.030 0.000 0.986 268 S CB 0.484 63.670 63.200 -0.024 0.000 1.008 268 S HN 1.317 nan 8.310 nan 0.000 0.565 269 F N 1.152 121.053 119.950 -0.081 0.000 2.163 269 F HA -0.005 4.522 4.527 0.000 0.000 0.297 269 F C 2.160 177.869 175.800 -0.152 0.000 1.094 269 F CA 1.449 59.382 58.000 -0.112 0.000 1.290 269 F CB -0.878 38.056 39.000 -0.111 0.000 1.017 269 F HN 0.438 nan 8.300 nan 0.000 0.483 270 V N -2.119 117.629 119.914 -0.277 0.000 2.759 270 V HA -0.149 3.971 4.120 0.000 0.000 0.256 270 V C 2.136 178.006 176.094 -0.374 0.000 1.080 270 V CA 2.029 64.085 62.300 -0.406 0.000 1.101 270 V CB -1.321 30.389 31.823 -0.189 0.000 0.698 270 V HN 0.298 nan 8.190 nan 0.000 0.477 271 S N 0.431 115.972 115.700 -0.265 0.000 2.402 271 S HA -0.148 4.322 4.470 0.000 0.000 0.229 271 S C 1.875 176.336 174.600 -0.232 0.000 1.021 271 S CA 1.712 59.782 58.200 -0.217 0.000 0.974 271 S CB -0.297 62.802 63.200 -0.168 0.000 0.800 271 S HN 0.802 nan 8.310 nan 0.000 0.484 272 E N 1.624 121.652 120.200 -0.287 0.000 2.028 272 E HA -0.085 4.265 4.350 0.000 0.000 0.191 272 E C 1.906 178.303 176.600 -0.338 0.000 0.988 272 E CA 1.257 57.514 56.400 -0.239 0.000 0.799 272 E CB -0.524 29.064 29.700 -0.186 0.000 0.755 272 E HN 0.242 nan 8.360 nan 0.000 0.447 273 V N 1.149 120.635 119.914 -0.713 0.000 2.343 273 V HA -0.262 3.859 4.120 0.000 0.000 0.247 273 V C 2.443 178.327 176.094 -0.349 0.000 1.051 273 V CA 1.891 63.723 62.300 -0.781 0.000 1.036 273 V CB -1.132 30.018 31.823 -1.121 0.000 0.654 273 V HN 0.452 nan 8.190 nan 0.000 0.451 274 A N 0.152 122.787 122.820 -0.307 0.000 1.883 274 A HA -0.141 4.180 4.320 0.000 0.000 0.217 274 A C 2.424 179.937 177.584 -0.117 0.000 1.186 274 A CA 2.206 54.129 52.037 -0.190 0.000 0.624 274 A CB -0.840 18.048 19.000 -0.187 0.000 0.822 274 A HN 0.589 nan 8.150 nan 0.000 0.444 275 A N -1.257 121.500 122.820 -0.105 0.000 1.972 275 A HA -0.049 4.271 4.320 0.000 0.000 0.219 275 A C 2.243 179.833 177.584 0.011 0.000 1.169 275 A CA 2.173 54.182 52.037 -0.046 0.000 0.635 275 A CB -1.045 17.932 19.000 -0.039 0.000 0.810 275 A HN 0.436 nan 8.150 nan 0.000 0.446 276 T N 0.001 114.584 114.554 0.048 0.000 2.904 276 T HA 0.031 4.381 4.350 0.000 0.000 0.267 276 T C 1.739 176.524 174.700 0.141 0.000 1.059 276 T CA 1.170 63.371 62.100 0.169 0.000 1.137 276 T CB -0.293 68.805 68.868 0.384 0.000 0.879 276 T HN 0.427 nan 8.240 nan 0.000 0.467 277 I N 1.390 121.994 120.570 0.058 0.000 2.252 277 I HA -0.126 4.044 4.170 0.000 0.000 0.245 277 I C 2.871 178.992 176.117 0.007 0.000 1.102 277 I CA 1.006 62.316 61.300 0.016 0.000 1.385 277 I CB -0.376 37.598 38.000 -0.042 0.000 1.064 277 I HN 0.177 nan 8.210 nan 0.000 0.414 278 A N 0.036 122.851 122.820 -0.009 0.000 2.015 278 A HA -0.243 4.077 4.320 0.000 0.000 0.219 278 A C 2.275 179.865 177.584 0.011 0.000 1.163 278 A CA 1.813 53.841 52.037 -0.014 0.000 0.646 278 A CB -0.516 18.465 19.000 -0.031 0.000 0.806 278 A HN 0.522 nan 8.150 nan 0.000 0.448 279 E N -0.679 119.542 120.200 0.035 0.000 2.170 279 E HA -0.137 4.214 4.350 0.000 0.000 0.191 279 E C 0.612 177.249 176.600 0.062 0.000 0.981 279 E CA 1.155 57.584 56.400 0.048 0.000 0.830 279 E CB 0.095 29.833 29.700 0.063 0.000 0.775 279 E HN 0.497 nan 8.360 nan 0.000 0.470 280 D N -0.513 119.939 120.400 0.086 0.000 2.423 280 D HA 0.120 4.760 4.640 0.000 0.000 0.208 280 D C 0.632 176.970 176.300 0.064 0.000 1.068 280 D CA 0.323 54.384 54.000 0.102 0.000 0.860 280 D CB 0.769 41.691 40.800 0.203 0.000 0.992 280 D HN 0.175 nan 8.370 nan 0.000 0.504 281 L N 1.116 122.360 121.223 0.035 0.000 3.291 281 L HA 0.210 4.551 4.340 0.000 0.000 0.307 281 L C 1.102 177.972 176.870 0.001 0.000 1.303 281 L CA -0.083 54.764 54.840 0.012 0.000 0.949 281 L CB 0.998 43.052 42.059 -0.008 0.000 1.375 281 L HN -0.080 nan 8.230 nan 0.000 0.596 282 L N 1.453 122.680 121.223 0.006 0.000 2.042 282 L HA -0.223 4.117 4.340 0.000 0.000 0.210 282 L C 2.347 179.217 176.870 -0.000 0.000 1.076 282 L CA 2.374 57.212 54.840 -0.002 0.000 0.749 282 L CB -0.319 41.742 42.059 0.003 0.000 0.893 282 L HN 0.525 nan 8.230 nan 0.000 0.432 283 D N -1.316 119.088 120.400 0.006 0.000 2.309 283 D HA -0.233 4.407 4.640 0.000 0.000 0.212 283 D C 1.583 177.886 176.300 0.006 0.000 0.968 283 D CA 1.109 55.114 54.000 0.008 0.000 0.882 283 D CB -0.236 40.571 40.800 0.011 0.000 0.918 283 D HN 0.378 nan 8.370 nan 0.000 0.503 284 M N 0.070 119.670 119.600 -0.000 0.000 2.382 284 M HA 0.246 4.726 4.480 0.000 0.000 0.247 284 M C 0.609 176.903 176.300 -0.010 0.000 1.104 284 M CA -0.124 55.173 55.300 -0.004 0.000 1.030 284 M CB 0.244 32.840 32.600 -0.008 0.000 1.424 284 M HN -0.056 nan 8.290 nan 0.000 0.486 285 L N 1.172 122.385 121.223 -0.016 0.000 2.319 285 L HA 0.186 4.526 4.340 0.000 0.000 0.280 285 L C 1.099 177.961 176.870 -0.014 0.000 1.099 285 L CA -0.203 54.617 54.840 -0.033 0.000 0.828 285 L CB 0.912 42.937 42.059 -0.057 0.000 1.150 285 L HN 0.185 nan 8.230 nan 0.000 0.442 286 L N 3.343 124.560 121.223 -0.010 0.000 2.590 286 L HA 0.402 4.742 4.340 0.000 0.000 0.227 286 L C 0.597 177.506 176.870 0.065 0.000 1.099 286 L CA 0.070 54.937 54.840 0.046 0.000 0.872 286 L CB 0.206 42.294 42.059 0.048 0.000 1.088 286 L HN 0.719 nan 8.230 nan 0.000 0.479 287 A N -0.641 122.105 122.820 -0.123 0.000 2.606 287 A HA 0.714 5.035 4.320 0.000 0.000 0.293 287 A C -2.776 174.521 177.584 -0.479 0.000 1.082 287 A CA -1.102 50.656 52.037 -0.465 0.000 0.685 287 A CB 0.884 19.745 19.000 -0.232 0.000 1.284 287 A HN -0.222 nan 8.150 nan 0.000 0.408 288 P HA 0.368 nan 4.420 nan 0.000 0.269 288 P C -2.592 174.562 177.300 -0.242 0.000 1.209 288 P CA -0.758 62.112 63.100 -0.382 0.000 0.776 288 P CB -0.125 31.351 31.700 -0.374 0.000 0.876 289 P HA 0.183 nan 4.420 nan 0.000 0.271 289 P C -0.492 176.725 177.300 -0.138 0.000 1.233 289 P CA 0.494 63.509 63.100 -0.142 0.000 0.764 289 P CB 0.185 31.810 31.700 -0.126 0.000 0.825 290 I N 4.401 124.894 120.570 -0.128 0.000 2.359 290 I HA 0.367 4.537 4.170 0.000 0.000 0.294 290 I C 0.754 176.798 176.117 -0.121 0.000 0.987 290 I CA -0.703 60.527 61.300 -0.116 0.000 1.225 290 I CB 1.438 39.379 38.000 -0.099 0.000 1.366 290 I HN 0.107 nan 8.210 nan 0.000 0.466 291 R N 5.044 125.469 120.500 -0.125 0.000 2.343 291 R HA 0.553 4.893 4.340 0.000 0.000 0.320 291 R C -1.227 174.984 176.300 -0.148 0.000 0.956 291 R CA -0.678 55.337 56.100 -0.141 0.000 0.836 291 R CB 2.061 32.270 30.300 -0.152 0.000 1.151 291 R HN 0.334 nan 8.270 nan 0.000 0.450 292 V N 3.839 123.656 119.914 -0.161 0.000 2.294 292 V HA 0.281 4.401 4.120 0.000 0.000 0.272 292 V C 0.378 176.328 176.094 -0.240 0.000 1.027 292 V CA -0.344 61.840 62.300 -0.192 0.000 0.823 292 V CB 0.965 32.689 31.823 -0.166 0.000 1.030 292 V HN 0.956 nan 8.190 nan 0.000 0.457 293 T N 1.778 116.150 114.554 -0.302 0.000 2.773 293 T HA 0.769 5.119 4.350 0.000 0.000 0.278 293 T C 0.365 174.737 174.700 -0.547 0.000 1.011 293 T CA -0.289 61.616 62.100 -0.325 0.000 1.014 293 T CB 1.753 70.484 68.868 -0.229 0.000 1.293 293 T HN 0.690 nan 8.240 nan 0.000 0.554 294 G N -0.176 108.339 108.800 -0.475 0.000 2.503 294 G HA2 0.502 4.463 3.960 0.000 0.000 0.257 294 G HA3 0.502 4.463 3.960 0.000 0.000 0.257 294 G C -0.671 173.812 174.900 -0.694 0.000 1.214 294 G CA -0.704 43.912 45.100 -0.807 0.000 0.839 294 G HN 0.504 nan 8.290 nan 0.000 0.559 295 F N -0.435 119.138 119.950 -0.628 0.000 2.450 295 F HA 0.145 4.673 4.527 0.000 0.000 0.339 295 F C 1.176 177.026 175.800 0.084 0.000 1.146 295 F CA -0.440 57.462 58.000 -0.164 0.000 1.267 295 F CB 0.742 39.668 39.000 -0.123 0.000 1.178 295 F HN 0.285 nan 8.300 nan 0.000 0.585 296 D N 1.540 122.092 120.400 0.254 0.000 2.767 296 D HA 0.073 4.713 4.640 0.000 0.000 0.231 296 D C 0.230 176.599 176.300 0.114 0.000 1.105 296 D CA 0.338 54.430 54.000 0.153 0.000 1.024 296 D CB -0.338 40.516 40.800 0.090 0.000 1.123 296 D HN 0.605 nan 8.370 nan 0.000 0.470 297 T N -2.699 111.954 114.554 0.165 0.000 2.843 297 T HA 0.564 4.914 4.350 0.000 0.000 0.302 297 T C -2.947 171.727 174.700 -0.043 0.000 1.232 297 T CA -1.958 60.177 62.100 0.057 0.000 1.009 297 T CB 2.096 71.015 68.868 0.085 0.000 1.254 297 T HN -0.262 nan 8.240 nan 0.000 0.504 298 P HA 0.234 nan 4.420 nan 0.000 0.272 298 P C -1.131 175.948 177.300 -0.369 0.000 1.230 298 P CA -0.439 62.453 63.100 -0.347 0.000 0.788 298 P CB 0.072 31.379 31.700 -0.655 0.000 0.949 299 Y N 4.005 124.050 120.300 -0.426 0.000 2.650 299 Y HA 0.094 4.644 4.550 0.000 0.000 0.342 299 Y C -1.802 174.054 175.900 -0.074 0.000 1.110 299 Y CA -1.627 56.212 58.100 -0.436 0.000 1.438 299 Y CB -0.177 38.106 38.460 -0.295 0.000 1.181 299 Y HN 0.259 nan 8.280 nan 0.000 0.526 300 P HA -0.026 nan 4.420 nan 0.000 0.279 300 P C -0.329 177.129 177.300 0.263 0.000 1.239 300 P CA 0.046 63.228 63.100 0.137 0.000 0.789 300 P CB 1.278 32.986 31.700 0.014 0.000 0.933 301 Y N 4.464 124.856 120.300 0.152 0.000 2.138 301 Y HA -0.017 4.533 4.550 0.000 0.000 0.286 301 Y C 2.606 178.568 175.900 0.104 0.000 1.115 301 Y CA 2.156 60.331 58.100 0.125 0.000 1.105 301 Y CB -1.118 37.368 38.460 0.044 0.000 1.004 301 Y HN 0.449 nan 8.280 nan 0.000 0.494 302 A N 0.294 123.139 122.820 0.042 0.000 1.873 302 A HA -0.270 4.051 4.320 0.000 0.000 0.218 302 A C 1.708 179.249 177.584 -0.071 0.000 1.193 302 A CA 2.168 54.170 52.037 -0.059 0.000 0.629 302 A CB -0.867 18.170 19.000 0.061 0.000 0.826 302 A HN 0.624 nan 8.150 nan 0.000 0.447 303 Q N 0.173 119.971 119.800 -0.004 0.000 2.225 303 Q HA 0.106 4.447 4.340 0.000 0.000 0.222 303 Q C 0.917 176.941 176.000 0.041 0.000 0.887 303 Q CA 0.235 56.046 55.803 0.013 0.000 0.958 303 Q CB 0.090 28.843 28.738 0.025 0.000 1.058 303 Q HN 0.640 nan 8.270 nan 0.000 0.459 304 D N 1.337 121.753 120.400 0.028 0.000 2.160 304 D HA -0.230 4.410 4.640 0.000 0.000 0.189 304 D C 1.152 177.546 176.300 0.157 0.000 1.003 304 D CA 1.278 55.362 54.000 0.141 0.000 0.846 304 D CB 0.476 41.344 40.800 0.113 0.000 0.949 304 D HN 0.035 nan 8.370 nan 0.000 0.446 305 K N -0.008 120.445 120.400 0.089 0.000 2.362 305 K HA -0.006 4.315 4.320 0.000 0.000 0.200 305 K C 2.143 178.794 176.600 0.086 0.000 1.046 305 K CA 0.159 56.497 56.287 0.084 0.000 0.952 305 K CB -0.187 32.340 32.500 0.045 0.000 0.753 305 K HN 0.383 nan 8.250 nan 0.000 0.466 306 L N -1.087 120.193 121.223 0.096 0.000 2.375 306 L HA -0.033 4.308 4.340 0.000 0.000 0.215 306 L C 2.160 179.153 176.870 0.206 0.000 1.108 306 L CA 0.408 55.316 54.840 0.112 0.000 0.830 306 L CB -0.275 41.828 42.059 0.073 0.000 0.959 306 L HN 0.039 nan 8.230 nan 0.000 0.457 307 Y N 0.922 121.257 120.300 0.058 0.000 2.176 307 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 307 Y C 1.151 177.006 175.900 -0.075 0.000 1.122 307 Y CA 0.156 58.272 58.100 0.027 0.000 1.128 307 Y CB 0.140 38.399 38.460 -0.335 0.000 1.005 307 Y HN -0.014 nan 8.280 nan 0.000 0.509 308 L N 3.255 124.562 121.223 0.140 0.000 2.540 308 L HA 0.165 4.505 4.340 0.000 0.000 0.276 308 L C -2.486 174.344 176.870 -0.066 0.000 1.212 308 L CA -1.490 53.398 54.840 0.080 0.000 0.893 308 L CB -0.012 42.152 42.059 0.174 0.000 1.138 308 L HN 0.020 nan 8.230 nan 0.000 0.491 309 P HA 0.081 nan 4.420 nan 0.000 0.263 309 P C -0.964 176.287 177.300 -0.081 0.000 1.195 309 P CA -0.008 62.996 63.100 -0.160 0.000 0.762 309 P CB 0.277 31.864 31.700 -0.188 0.000 0.799 310 T N -0.878 113.639 114.554 -0.062 0.000 2.927 310 T HA 0.208 4.558 4.350 0.000 0.000 0.281 310 T C 1.293 175.970 174.700 -0.039 0.000 0.998 310 T CA -0.774 61.307 62.100 -0.033 0.000 1.019 310 T CB 0.588 69.448 68.868 -0.013 0.000 1.061 310 T HN -0.008 nan 8.240 nan 0.000 0.518 311 V N 1.714 121.612 119.914 -0.028 0.000 2.392 311 V HA -0.197 3.923 4.120 0.000 0.000 0.249 311 V C 2.940 179.018 176.094 -0.027 0.000 1.059 311 V CA 2.526 64.810 62.300 -0.028 0.000 1.051 311 V CB -1.414 30.398 31.823 -0.019 0.000 0.658 311 V HN 1.104 nan 8.190 nan 0.000 0.455 312 T N -0.360 114.182 114.554 -0.020 0.000 2.652 312 T HA -0.276 4.074 4.350 0.000 0.000 0.267 312 T C 2.063 176.749 174.700 -0.022 0.000 1.039 312 T CA 2.006 64.097 62.100 -0.016 0.000 1.153 312 T CB -0.292 68.571 68.868 -0.008 0.000 0.863 312 T HN 0.353 nan 8.240 nan 0.000 0.428 313 R N 0.812 121.295 120.500 -0.028 0.000 2.103 313 R HA -0.019 4.322 4.340 0.000 0.000 0.242 313 R C 2.263 178.531 176.300 -0.053 0.000 1.142 313 R CA 1.407 57.483 56.100 -0.039 0.000 0.960 313 R CB -0.637 29.627 30.300 -0.060 0.000 0.858 313 R HN 0.457 nan 8.270 nan 0.000 0.439 314 I N 0.003 120.538 120.570 -0.058 0.000 2.252 314 I HA -0.269 3.901 4.170 0.000 0.000 0.245 314 I C 2.057 178.147 176.117 -0.045 0.000 1.102 314 I CA 1.103 62.366 61.300 -0.062 0.000 1.385 314 I CB -0.287 37.675 38.000 -0.063 0.000 1.064 314 I HN 0.193 nan 8.210 nan 0.000 0.414 315 L N 0.489 121.691 121.223 -0.034 0.000 2.046 315 L HA -0.235 4.106 4.340 0.000 0.000 0.208 315 L C 2.162 179.019 176.870 -0.021 0.000 1.077 315 L CA 1.806 56.631 54.840 -0.025 0.000 0.747 315 L CB -0.837 41.211 42.059 -0.019 0.000 0.896 315 L HN 0.338 nan 8.230 nan 0.000 0.432 316 N N -0.206 118.482 118.700 -0.021 0.000 2.069 316 N HA -0.202 4.538 4.740 0.000 0.000 0.191 316 N C 1.937 177.436 175.510 -0.018 0.000 1.031 316 N CA 1.171 54.212 53.050 -0.015 0.000 0.852 316 N CB -0.174 38.306 38.487 -0.013 0.000 1.018 316 N HN 0.333 nan 8.380 nan 0.000 0.423 317 A N 1.152 123.954 122.820 -0.031 0.000 1.877 317 A HA -0.056 4.264 4.320 0.000 0.000 0.216 317 A C 2.331 179.896 177.584 -0.032 0.000 1.186 317 A CA 1.752 53.766 52.037 -0.038 0.000 0.620 317 A CB -0.987 17.978 19.000 -0.059 0.000 0.822 317 A HN 0.359 nan 8.150 nan 0.000 0.443 318 A N -0.206 122.595 122.820 -0.031 0.000 1.908 318 A HA -0.223 4.098 4.320 0.000 0.000 0.218 318 A C 2.146 179.724 177.584 -0.010 0.000 1.181 318 A CA 2.166 54.188 52.037 -0.025 0.000 0.627 318 A CB -0.501 18.484 19.000 -0.024 0.000 0.818 318 A HN 0.585 nan 8.150 nan 0.000 0.445 319 K N -0.423 119.973 120.400 -0.006 0.000 2.057 319 K HA -0.164 4.156 4.320 0.000 0.000 0.207 319 K C 2.273 178.885 176.600 0.019 0.000 1.049 319 K CA 1.410 57.699 56.287 0.004 0.000 0.931 319 K CB -0.191 32.311 32.500 0.002 0.000 0.714 319 K HN 0.473 nan 8.250 nan 0.000 0.440 320 R N -0.046 120.466 120.500 0.019 0.000 2.096 320 R HA -0.106 4.234 4.340 0.000 0.000 0.235 320 R C 2.413 178.756 176.300 0.071 0.000 1.127 320 R CA 1.216 57.344 56.100 0.046 0.000 0.968 320 R CB -0.368 29.951 30.300 0.031 0.000 0.861 320 R HN 0.244 nan 8.270 nan 0.000 0.440 321 A N 1.339 124.173 122.820 0.023 0.000 1.902 321 A HA -0.105 4.215 4.320 0.000 0.000 0.217 321 A C 2.197 179.813 177.584 0.053 0.000 1.181 321 A CA 1.119 53.161 52.037 0.009 0.000 0.623 321 A CB -0.450 18.531 19.000 -0.032 0.000 0.818 321 A HN 0.160 nan 8.150 nan 0.000 0.443 322 L N -0.675 120.571 121.223 0.039 0.000 2.109 322 L HA -0.098 4.242 4.340 0.000 0.000 0.207 322 L C 1.166 178.069 176.870 0.055 0.000 1.086 322 L CA 1.045 55.909 54.840 0.039 0.000 0.760 322 L CB -0.425 41.645 42.059 0.018 0.000 0.910 322 L HN 0.230 nan 8.230 nan 0.000 0.437 323 D N -1.438 118.998 120.400 0.059 0.000 2.336 323 D HA -0.030 4.610 4.640 0.000 0.000 0.229 323 D C 0.401 176.736 176.300 0.059 0.000 1.061 323 D CA 0.258 54.284 54.000 0.044 0.000 0.875 323 D CB -0.039 40.776 40.800 0.026 0.000 0.904 323 D HN 0.167 nan 8.370 nan 0.000 0.525 324 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 58.091 58.100 -0.014 0.000 1.940 324 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758