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 1rxt_1_C DATA FIRST_RESID 85 DATA SEQUENCE DLGDRGVLKE LYTLLNENYV EDDDNMFRFD YSPEFLLWAL RPPGWLPQWH DATA SEQUENCE CGVRXXXXXX XXGFISAIPA NIHIYDTEKK MVEINFLCVH KKLRSKRVAP DATA SEQUENCE VLIREITRRV HLEGIFQAVY TAGVVLPKPV GTCRYWHRSL NPRKLIEVKF DATA SEQUENCE SHLSRNMTMQ RTMKLYRLPE TPKTAGLRPM ETKDIPVVHQ LLTRYLKQFH DATA SEQUENCE LTPVMSQEEV EHWFYPQENX XXXXXIIDTF VVENANGEVT DFLSFYTLPS DATA SEQUENCE TIMNXXTHKS LKAAYSFYNV HTXXXXXXXX XXXXXXXXXQ TPLLDLMSDA DATA SEQUENCE LVLAKMKGFD VFNALDLMEN KTFLEKLKFG IGDGNLQYYL YNWKCPSMGX DATA SEQUENCE XXXXXXXXXX XXAEKVGIVL Q 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 85 D HA 0.000 nan 4.640 nan 0.000 0.175 85 D C 0.000 176.317 176.300 0.029 0.000 2.045 85 D CA 0.000 54.005 54.000 0.009 0.000 0.868 85 D CB 0.000 40.837 40.800 0.061 0.000 0.688 86 L N -1.606 119.633 121.223 0.026 0.000 2.735 86 L HA 0.903 5.243 4.340 -0.000 0.000 0.258 86 L C 1.574 178.418 176.870 -0.043 0.000 0.920 86 L CA 0.570 55.404 54.840 -0.011 0.000 0.958 86 L CB 1.176 43.254 42.059 0.032 0.000 1.499 86 L HN 1.893 nan 8.230 nan 0.000 0.441 87 G N 1.140 109.899 108.800 -0.067 0.000 5.045 87 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.229 87 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.229 87 G C 0.436 175.325 174.900 -0.018 0.000 1.440 87 G CA 1.167 46.240 45.100 -0.045 0.000 0.936 87 G HN 2.259 nan 8.290 nan 0.000 0.690 88 D N 1.853 122.250 120.400 -0.005 0.000 2.525 88 D HA 0.196 4.835 4.640 -0.000 0.000 0.235 88 D C 1.905 178.205 176.300 0.001 0.000 1.137 88 D CA 0.016 54.016 54.000 0.001 0.000 0.868 88 D CB 0.531 41.333 40.800 0.004 0.000 1.180 88 D HN 0.319 nan 8.370 nan 0.000 0.465 89 R N 3.067 123.571 120.500 0.007 0.000 2.096 89 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 89 R C 2.123 178.434 176.300 0.018 0.000 1.134 89 R CA 1.489 57.599 56.100 0.016 0.000 0.917 89 R CB -1.328 28.981 30.300 0.016 0.000 0.832 89 R HN 0.679 nan 8.270 nan 0.000 0.430 90 G N 0.912 109.718 108.800 0.010 0.000 2.505 90 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 90 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 90 G C 1.620 176.514 174.900 -0.009 0.000 1.145 90 G CA 1.322 46.423 45.100 0.002 0.000 0.761 90 G HN 0.179 nan 8.290 nan 0.000 0.571 91 V N 0.969 120.876 119.914 -0.011 0.000 2.227 91 V HA -0.085 4.035 4.120 -0.000 0.000 0.238 91 V C 2.608 178.677 176.094 -0.041 0.000 1.039 91 V CA 1.345 63.630 62.300 -0.025 0.000 0.990 91 V CB -0.756 31.059 31.823 -0.014 0.000 0.635 91 V HN 0.286 nan 8.190 nan 0.000 0.453 92 L N 0.634 121.839 121.223 -0.029 0.000 2.113 92 L HA -0.367 3.973 4.340 -0.000 0.000 0.221 92 L C 2.699 179.591 176.870 0.036 0.000 1.084 92 L CA 3.352 58.176 54.840 -0.027 0.000 0.787 92 L CB -1.452 40.605 42.059 -0.003 0.000 0.893 92 L HN 0.599 nan 8.230 nan 0.000 0.440 93 K N 0.596 121.037 120.400 0.067 0.000 1.969 93 K HA -0.223 4.097 4.320 -0.000 0.000 0.216 93 K C 1.846 178.282 176.600 -0.273 0.000 1.048 93 K CA 1.817 58.161 56.287 0.095 0.000 0.948 93 K CB -1.368 31.182 32.500 0.084 0.000 0.726 93 K HN 0.767 nan 8.250 nan 0.000 0.442 94 E N 0.393 120.471 120.200 -0.203 0.000 2.273 94 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 94 E C 2.026 178.467 176.600 -0.264 0.000 1.002 94 E CA 1.433 57.690 56.400 -0.238 0.000 0.828 94 E CB -0.354 29.267 29.700 -0.131 0.000 0.747 94 E HN 0.337 nan 8.360 nan 0.000 0.491 95 L N 1.323 122.404 121.223 -0.236 0.000 2.005 95 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 95 L C 2.486 179.192 176.870 -0.273 0.000 1.072 95 L CA 1.877 56.548 54.840 -0.281 0.000 0.744 95 L CB -0.857 41.002 42.059 -0.332 0.000 0.895 95 L HN 0.384 nan 8.230 nan 0.000 0.433 96 Y N -2.035 118.158 120.300 -0.177 0.000 2.509 96 Y HA -0.005 4.545 4.550 -0.000 0.000 0.293 96 Y C 2.014 177.902 175.900 -0.020 0.000 1.133 96 Y CA 1.149 59.188 58.100 -0.101 0.000 1.283 96 Y CB -1.882 36.566 38.460 -0.020 0.000 1.001 96 Y HN 0.063 nan 8.280 nan 0.000 0.555 97 T N 1.673 115.805 114.554 -0.703 0.000 2.746 97 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 97 T C 1.744 176.349 174.700 -0.158 0.000 1.039 97 T CA 1.572 63.368 62.100 -0.507 0.000 1.142 97 T CB -0.511 68.098 68.868 -0.431 0.000 0.866 97 T HN 0.362 nan 8.240 nan 0.000 0.444 98 L N 1.566 122.708 121.223 -0.135 0.000 1.932 98 L HA -0.039 4.301 4.340 -0.000 0.000 0.217 98 L C 2.018 178.917 176.870 0.049 0.000 1.077 98 L CA 1.732 56.552 54.840 -0.033 0.000 0.765 98 L CB -1.012 41.013 42.059 -0.056 0.000 0.888 98 L HN 0.141 nan 8.230 nan 0.000 0.433 99 L N 0.651 121.886 121.223 0.020 0.000 2.351 99 L HA -0.231 4.109 4.340 -0.000 0.000 0.220 99 L C 2.392 179.461 176.870 0.332 0.000 1.127 99 L CA 1.511 56.425 54.840 0.122 0.000 0.786 99 L CB -2.310 39.609 42.059 -0.234 0.000 0.914 99 L HN 0.592 nan 8.230 nan 0.000 0.443 100 N N 1.107 119.969 118.700 0.269 0.000 2.084 100 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 100 N C 0.641 176.293 175.510 0.238 0.000 1.030 100 N CA 1.360 54.587 53.050 0.295 0.000 0.849 100 N CB 0.303 38.929 38.487 0.232 0.000 1.012 100 N HN 0.251 nan 8.380 nan 0.000 0.423 101 E N -0.299 120.007 120.200 0.178 0.000 3.388 101 E HA 0.293 4.643 4.350 -0.000 0.000 0.214 101 E C -0.784 175.913 176.600 0.160 0.000 1.040 101 E CA -0.237 56.256 56.400 0.156 0.000 1.327 101 E CB 0.282 30.047 29.700 0.109 0.000 1.243 101 E HN 0.310 nan 8.360 nan 0.000 0.444 102 N N -1.315 117.513 118.700 0.214 0.000 2.994 102 N HA 0.022 4.762 4.740 -0.000 0.000 0.287 102 N C -0.740 174.925 175.510 0.258 0.000 0.846 102 N CA -0.362 52.813 53.050 0.208 0.000 1.256 102 N CB -0.004 38.603 38.487 0.200 0.000 1.330 102 N HN 0.031 nan 8.380 nan 0.000 1.205 103 Y N 3.137 123.538 120.300 0.169 0.000 2.577 103 Y HA 0.183 4.733 4.550 -0.000 0.000 0.340 103 Y C -0.743 175.276 175.900 0.199 0.000 1.238 103 Y CA 0.075 58.270 58.100 0.158 0.000 1.905 103 Y CB -0.622 37.951 38.460 0.189 0.000 1.790 103 Y HN -0.180 nan 8.280 nan 0.000 0.422 104 V N 3.908 123.890 119.914 0.113 0.000 2.495 104 V HA 0.203 4.323 4.120 -0.000 0.000 0.298 104 V C 0.371 176.477 176.094 0.019 0.000 1.031 104 V CA -0.769 61.626 62.300 0.158 0.000 0.871 104 V CB 1.957 33.887 31.823 0.178 0.000 0.988 104 V HN 0.385 nan 8.190 nan 0.000 0.432 105 E N 2.372 122.616 120.200 0.073 0.000 2.548 105 E HA 0.388 4.738 4.350 -0.000 0.000 0.206 105 E C 0.194 176.888 176.600 0.158 0.000 1.005 105 E CA 0.969 57.388 56.400 0.030 0.000 0.951 105 E CB 0.332 30.001 29.700 -0.051 0.000 1.035 105 E HN 1.002 nan 8.360 nan 0.000 0.470 106 D N -0.726 119.812 120.400 0.231 0.000 2.804 106 D HA 0.330 4.970 4.640 -0.000 0.000 0.309 106 D C -1.165 175.239 176.300 0.173 0.000 1.311 106 D CA -0.145 53.991 54.000 0.226 0.000 0.765 106 D CB 0.257 41.303 40.800 0.411 0.000 1.293 106 D HN -0.052 nan 8.370 nan 0.000 0.434 107 D N -2.078 118.301 120.400 -0.035 0.000 3.120 107 D HA 0.307 4.947 4.640 -0.000 0.000 0.331 107 D C 0.856 176.962 176.300 -0.323 0.000 1.595 107 D CA 1.201 55.136 54.000 -0.108 0.000 0.771 107 D CB -0.093 40.689 40.800 -0.030 0.000 1.274 107 D HN 0.633 nan 8.370 nan 0.000 0.503 108 D N -0.358 119.570 120.400 -0.786 0.000 2.392 108 D HA 0.034 4.674 4.640 -0.000 0.000 0.228 108 D C 1.120 177.131 176.300 -0.482 0.000 1.003 108 D CA 1.156 54.728 54.000 -0.712 0.000 0.917 108 D CB -0.765 39.416 40.800 -1.031 0.000 0.890 108 D HN 0.532 nan 8.370 nan 0.000 0.532 109 N N -3.978 114.483 118.700 -0.398 0.000 2.695 109 N HA 0.583 5.322 4.740 -0.000 0.000 0.195 109 N C 1.150 176.681 175.510 0.035 0.000 1.317 109 N CA 0.837 53.835 53.050 -0.086 0.000 1.879 109 N CB -1.195 37.319 38.487 0.046 0.000 1.174 109 N HN 1.882 nan 8.380 nan 0.000 0.682 110 M N -0.775 118.831 119.600 0.010 0.000 2.699 110 M HA -0.021 4.459 4.480 -0.000 0.000 0.215 110 M C -0.188 176.285 176.300 0.289 0.000 0.591 110 M CA -0.279 55.090 55.300 0.115 0.000 0.670 110 M CB -2.991 29.668 32.600 0.098 0.000 2.328 110 M HN 0.772 nan 8.290 nan 0.000 0.779 111 F N 1.548 121.541 119.950 0.072 0.000 2.670 111 F HA 0.398 4.925 4.527 0.000 0.000 0.345 111 F C 1.316 177.222 175.800 0.177 0.000 1.303 111 F CA 0.390 58.447 58.000 0.096 0.000 1.172 111 F CB -0.440 38.638 39.000 0.129 0.000 1.602 111 F HN 1.055 nan 8.300 nan 0.000 0.679 112 R N 1.903 122.590 120.500 0.312 0.000 2.603 112 R HA 0.646 4.986 4.340 -0.000 0.000 0.231 112 R C -1.448 175.095 176.300 0.404 0.000 1.263 112 R CA -0.226 56.079 56.100 0.341 0.000 1.102 112 R CB 0.422 30.864 30.300 0.237 0.000 1.527 112 R HN 0.320 nan 8.270 nan 0.000 0.554 113 F N 0.615 120.680 119.950 0.192 0.000 2.810 113 F HA 0.235 4.762 4.527 -0.000 0.000 0.373 113 F C -0.345 175.569 175.800 0.190 0.000 1.174 113 F CA -1.113 56.990 58.000 0.171 0.000 1.141 113 F CB 1.759 41.007 39.000 0.413 0.000 1.420 113 F HN 0.691 nan 8.300 nan 0.000 0.518 114 D N 3.083 123.514 120.400 0.052 0.000 2.371 114 D HA -0.002 4.638 4.640 -0.000 0.000 0.256 114 D C -0.984 175.291 176.300 -0.043 0.000 1.193 114 D CA 0.285 54.336 54.000 0.085 0.000 0.881 114 D CB 0.526 41.320 40.800 -0.009 0.000 1.143 114 D HN 0.296 nan 8.370 nan 0.000 0.473 115 Y N 2.130 122.515 120.300 0.141 0.000 2.335 115 Y HA 0.114 4.663 4.550 -0.000 0.000 0.339 115 Y C 1.048 176.922 175.900 -0.043 0.000 0.987 115 Y CA -0.502 57.660 58.100 0.104 0.000 1.140 115 Y CB 1.563 40.123 38.460 0.166 0.000 1.173 115 Y HN 0.234 nan 8.280 nan 0.000 0.486 116 S N 5.029 120.722 115.700 -0.013 0.000 2.560 116 S HA 0.070 4.540 4.470 -0.000 0.000 0.284 116 S C -1.511 173.029 174.600 -0.101 0.000 1.327 116 S CA -1.080 57.057 58.200 -0.105 0.000 1.055 116 S CB 0.781 63.967 63.200 -0.023 0.000 0.868 116 S HN 0.493 nan 8.310 nan 0.000 0.506 117 P HA -0.127 nan 4.420 nan 0.000 0.215 117 P C 1.330 178.614 177.300 -0.027 0.000 1.157 117 P CA 1.213 64.192 63.100 -0.201 0.000 0.874 117 P CB 0.128 31.703 31.700 -0.209 0.000 0.790 118 E N -0.950 119.256 120.200 0.011 0.000 2.033 118 E HA -0.161 4.189 4.350 -0.000 0.000 0.189 118 E C 1.833 178.517 176.600 0.139 0.000 0.979 118 E CA 0.886 57.321 56.400 0.058 0.000 0.802 118 E CB -1.482 28.249 29.700 0.051 0.000 0.763 118 E HN 0.019 nan 8.360 nan 0.000 0.449 119 F N 1.305 121.284 119.950 0.048 0.000 2.053 119 F HA -0.336 4.191 4.527 -0.000 0.000 0.295 119 F C 1.983 177.929 175.800 0.242 0.000 1.102 119 F CA 2.305 60.398 58.000 0.155 0.000 1.225 119 F CB -0.739 38.336 39.000 0.124 0.000 0.961 119 F HN 0.115 nan 8.300 nan 0.000 0.495 120 L N -0.614 120.736 121.223 0.213 0.000 1.991 120 L HA -0.340 4.000 4.340 -0.000 0.000 0.221 120 L C 2.469 179.295 176.870 -0.073 0.000 1.079 120 L CA 1.825 56.660 54.840 -0.007 0.000 0.778 120 L CB -1.077 40.907 42.059 -0.126 0.000 0.893 120 L HN 0.206 nan 8.230 nan 0.000 0.437 121 L N -1.521 119.672 121.223 -0.051 0.000 2.081 121 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 121 L C 2.235 179.071 176.870 -0.056 0.000 1.080 121 L CA 1.937 56.727 54.840 -0.084 0.000 0.754 121 L CB -0.807 41.217 42.059 -0.058 0.000 0.893 121 L HN 0.414 nan 8.230 nan 0.000 0.433 122 W N 0.048 121.216 121.300 -0.220 0.000 2.402 122 W HA -0.133 4.527 4.660 -0.000 0.000 0.286 122 W C 2.261 178.574 176.519 -0.343 0.000 1.221 122 W CA 1.591 58.732 57.345 -0.340 0.000 1.257 122 W CB -0.043 29.141 29.460 -0.459 0.000 1.120 122 W HN 0.103 nan 8.180 nan 0.000 0.551 123 A N -0.479 122.164 122.820 -0.295 0.000 1.920 123 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 123 A C 1.897 179.531 177.584 0.085 0.000 1.229 123 A CA 0.922 52.896 52.037 -0.104 0.000 0.671 123 A CB -0.761 18.278 19.000 0.064 0.000 0.886 123 A HN 0.225 nan 8.150 nan 0.000 0.461 124 L N -0.662 120.565 121.223 0.006 0.000 2.551 124 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 124 L C 0.732 177.542 176.870 -0.101 0.000 1.153 124 L CA 0.505 55.326 54.840 -0.032 0.000 0.851 124 L CB -0.119 41.846 42.059 -0.157 0.000 0.959 124 L HN 0.220 nan 8.230 nan 0.000 0.451 125 R N 0.536 120.911 120.500 -0.208 0.000 2.681 125 R HA 0.276 4.616 4.340 -0.000 0.000 0.277 125 R C -2.460 173.652 176.300 -0.313 0.000 1.563 125 R CA -1.225 54.592 56.100 -0.472 0.000 1.673 125 R CB 0.993 30.879 30.300 -0.690 0.000 1.258 125 R HN 0.008 nan 8.270 nan 0.000 0.650 126 P HA 0.350 nan 4.420 nan 0.000 0.284 126 P C -2.732 174.634 177.300 0.110 0.000 1.292 126 P CA -2.095 60.988 63.100 -0.029 0.000 0.800 126 P CB 0.419 32.355 31.700 0.393 0.000 1.188 127 P HA 0.215 nan 4.420 nan 0.000 0.269 127 P C 0.665 178.074 177.300 0.182 0.000 1.252 127 P CA 1.038 64.203 63.100 0.108 0.000 0.780 127 P CB -0.419 31.314 31.700 0.056 0.000 0.829 128 G N 2.656 111.560 108.800 0.173 0.000 2.175 128 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.182 128 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.182 128 G C -0.095 174.909 174.900 0.174 0.000 1.003 128 G CA -0.650 44.525 45.100 0.124 0.000 0.666 128 G HN 0.566 nan 8.290 nan 0.000 0.506 129 W N 0.748 122.117 121.300 0.116 0.000 2.137 129 W HA 0.665 5.325 4.660 -0.000 0.000 0.344 129 W C -0.630 175.892 176.519 0.005 0.000 1.286 129 W CA -0.585 56.870 57.345 0.183 0.000 1.240 129 W CB 0.304 29.885 29.460 0.202 0.000 1.141 129 W HN 0.119 nan 8.180 nan 0.000 0.579 130 L N 3.461 124.657 121.223 -0.047 0.000 2.408 130 L HA 0.207 4.547 4.340 -0.000 0.000 0.268 130 L C -1.494 175.184 176.870 -0.321 0.000 0.986 130 L CA -2.224 52.234 54.840 -0.637 0.000 0.820 130 L CB 2.292 43.663 42.059 -1.147 0.000 1.303 130 L HN 0.093 nan 8.230 nan 0.000 0.411 131 P HA -0.229 nan 4.420 nan 0.000 0.216 131 P C 0.998 178.245 177.300 -0.089 0.000 1.154 131 P CA 1.063 64.052 63.100 -0.184 0.000 0.865 131 P CB 0.128 31.696 31.700 -0.221 0.000 0.789 132 Q N -1.866 117.826 119.800 -0.179 0.000 2.431 132 Q HA -0.111 4.229 4.340 -0.000 0.000 0.210 132 Q C 0.480 176.590 176.000 0.184 0.000 0.958 132 Q CA 0.869 56.641 55.803 -0.051 0.000 0.957 132 Q CB -1.042 27.617 28.738 -0.132 0.000 1.007 132 Q HN 0.389 nan 8.270 nan 0.000 0.511 133 W N 0.411 121.832 121.300 0.201 0.000 3.008 133 W HA 0.222 4.882 4.660 -0.000 0.000 0.355 133 W C -0.238 176.450 176.519 0.282 0.000 1.095 133 W CA -0.644 56.832 57.345 0.218 0.000 1.738 133 W CB 0.043 29.645 29.460 0.236 0.000 1.091 133 W HN 0.253 nan 8.180 nan 0.000 0.574 134 H N -0.483 118.750 119.070 0.272 0.000 2.452 134 H HA 0.235 4.791 4.556 -0.000 0.000 0.240 134 H C 0.691 176.129 175.328 0.184 0.000 1.498 134 H CA -1.262 54.947 56.048 0.268 0.000 1.142 134 H CB -0.753 29.276 29.762 0.446 0.000 1.599 134 H HN -0.296 nan 8.280 nan 0.000 0.527 135 C N 0.886 120.194 119.300 0.013 0.000 2.624 135 C HA 0.306 4.766 4.460 -0.000 0.000 0.396 135 C C 1.595 176.686 174.990 0.168 0.000 1.305 135 C CA 0.334 59.365 59.018 0.022 0.000 1.728 135 C CB -0.475 27.199 27.740 -0.111 0.000 2.628 135 C HN 0.899 nan 8.230 nan 0.000 0.622 136 G N 0.994 109.879 108.800 0.141 0.000 2.571 136 G HA2 0.639 4.599 3.960 -0.000 0.000 0.304 136 G HA3 0.639 4.599 3.960 -0.000 0.000 0.304 136 G C -0.276 174.678 174.900 0.091 0.000 1.314 136 G CA -0.246 44.950 45.100 0.159 0.000 0.975 136 G HN 0.672 nan 8.290 nan 0.000 0.485 137 V N 0.250 120.215 119.914 0.084 0.000 4.121 137 V HA 0.494 4.614 4.120 -0.000 0.000 0.162 137 V C 0.193 176.306 176.094 0.031 0.000 1.393 137 V CA 0.613 62.940 62.300 0.046 0.000 1.131 137 V CB 0.685 32.531 31.823 0.039 0.000 1.170 137 V HN 0.895 nan 8.190 nan 0.000 0.598 148 F N -0.435 119.518 119.950 0.005 0.000 2.779 148 F HA 0.884 5.411 4.527 -0.000 0.000 0.316 148 F C -1.813 173.992 175.800 0.009 0.000 1.164 148 F CA -1.093 56.906 58.000 -0.003 0.000 0.924 148 F CB 2.145 41.120 39.000 -0.042 0.000 1.348 148 F HN 0.894 nan 8.300 nan 0.000 0.467 149 I N 1.894 121.616 120.570 -1.414 0.000 2.718 149 I HA 0.385 4.555 4.170 -0.000 0.000 0.285 149 I C -1.556 173.916 176.117 -1.076 0.000 1.680 149 I CA 0.161 60.947 61.300 -0.857 0.000 1.068 149 I CB 1.124 38.873 38.000 -0.418 0.000 1.544 149 I HN 0.634 nan 8.210 nan 0.000 0.443 150 S N 4.988 120.375 115.700 -0.521 0.000 2.719 150 S HA 0.976 5.446 4.470 -0.000 0.000 0.285 150 S C -0.077 174.420 174.600 -0.172 0.000 1.137 150 S CA 0.223 58.283 58.200 -0.233 0.000 1.012 150 S CB 1.525 64.847 63.200 0.204 0.000 1.134 150 S HN 1.900 nan 8.310 nan 0.000 0.544 151 A N 1.658 124.438 122.820 -0.066 0.000 2.883 151 A HA 0.262 4.582 4.320 -0.000 0.000 0.238 151 A C -0.170 177.408 177.584 -0.010 0.000 1.307 151 A CA -0.657 51.284 52.037 -0.160 0.000 1.267 151 A CB -1.120 17.628 19.000 -0.419 0.000 1.294 151 A HN 0.922 nan 8.150 nan 0.000 0.834 152 I N -0.753 119.876 120.570 0.097 0.000 2.618 152 I HA 0.402 4.571 4.170 -0.000 0.000 0.284 152 I C -2.546 173.680 176.117 0.183 0.000 1.146 152 I CA -1.530 59.910 61.300 0.234 0.000 1.425 152 I CB 0.286 38.431 38.000 0.243 0.000 1.383 152 I HN 0.079 nan 8.210 nan 0.000 0.562 153 P HA 0.192 nan 4.420 nan 0.000 0.268 153 P C -0.442 176.980 177.300 0.203 0.000 1.204 153 P CA 0.190 63.437 63.100 0.246 0.000 0.768 153 P CB 1.136 33.053 31.700 0.361 0.000 0.842 154 A N 3.554 126.460 122.820 0.143 0.000 2.686 154 A HA 0.726 5.046 4.320 -0.000 0.000 0.263 154 A C -0.738 176.916 177.584 0.117 0.000 1.264 154 A CA -0.332 51.782 52.037 0.128 0.000 0.799 154 A CB 1.030 20.078 19.000 0.080 0.000 1.363 154 A HN 0.481 nan 8.150 nan 0.000 0.507 155 N N 0.676 119.435 118.700 0.098 0.000 2.725 155 N HA 0.192 4.932 4.740 -0.000 0.000 0.225 155 N C -0.397 175.148 175.510 0.059 0.000 1.465 155 N CA -0.047 53.053 53.050 0.084 0.000 0.830 155 N CB 0.476 39.025 38.487 0.102 0.000 1.460 155 N HN 0.801 nan 8.380 nan 0.000 0.538 156 I N -1.951 118.639 120.570 0.032 0.000 3.332 156 I HA 0.224 4.394 4.170 -0.000 0.000 0.280 156 I C 0.507 176.605 176.117 -0.033 0.000 1.285 156 I CA 0.181 61.483 61.300 0.004 0.000 1.347 156 I CB 0.186 38.169 38.000 -0.028 0.000 1.353 156 I HN 0.326 nan 8.210 nan 0.000 0.611 157 H N 3.796 122.843 119.070 -0.039 0.000 3.162 157 H HA 0.593 5.149 4.556 -0.000 0.000 0.309 157 H C -0.491 174.795 175.328 -0.070 0.000 1.156 157 H CA -0.261 55.754 56.048 -0.054 0.000 1.586 157 H CB 0.392 30.156 29.762 0.003 0.000 1.740 157 H HN 0.710 nan 8.280 nan 0.000 0.525 158 I N -0.114 120.357 120.570 -0.165 0.000 4.518 158 I HA 0.324 4.494 4.170 -0.000 0.000 0.231 158 I C 1.473 177.601 176.117 0.018 0.000 1.003 158 I CA -0.323 60.909 61.300 -0.113 0.000 1.610 158 I CB -1.114 36.695 38.000 -0.319 0.000 1.481 158 I HN 0.564 nan 8.210 nan 0.000 0.462 159 Y N 2.293 122.545 120.300 -0.080 0.000 2.546 159 Y HA 0.048 4.598 4.550 -0.000 0.000 0.455 159 Y C 1.153 177.073 175.900 0.033 0.000 1.363 159 Y CA 0.471 58.627 58.100 0.093 0.000 2.050 159 Y CB -0.057 38.600 38.460 0.328 0.000 1.778 159 Y HN 0.230 nan 8.280 nan 0.000 0.675 160 D N 0.586 120.943 120.400 -0.073 0.000 2.490 160 D HA 0.005 4.645 4.640 -0.000 0.000 0.255 160 D C -0.358 175.997 176.300 0.092 0.000 1.248 160 D CA 0.633 54.600 54.000 -0.054 0.000 0.887 160 D CB -0.543 40.216 40.800 -0.069 0.000 0.978 160 D HN 0.245 nan 8.370 nan 0.000 0.491 161 T N -0.361 114.261 114.554 0.112 0.000 2.900 161 T HA 0.117 4.467 4.350 -0.000 0.000 0.303 161 T C -1.423 173.268 174.700 -0.017 0.000 1.142 161 T CA -0.731 61.421 62.100 0.086 0.000 1.007 161 T CB 2.339 71.325 68.868 0.196 0.000 1.156 161 T HN -0.120 nan 8.240 nan 0.000 0.490 162 E N 2.487 122.687 120.200 -0.001 0.000 2.167 162 E HA 0.438 4.788 4.350 -0.000 0.000 0.247 162 E C -0.442 176.150 176.600 -0.015 0.000 0.961 162 E CA -0.579 55.810 56.400 -0.018 0.000 0.797 162 E CB 0.138 29.849 29.700 0.018 0.000 1.182 162 E HN 0.728 nan 8.360 nan 0.000 0.437 163 K N 3.928 124.275 120.400 -0.088 0.000 2.312 163 K HA 0.128 4.448 4.320 -0.000 0.000 0.287 163 K C 0.094 176.699 176.600 0.009 0.000 1.062 163 K CA -0.510 55.755 56.287 -0.035 0.000 0.934 163 K CB 0.500 32.924 32.500 -0.127 0.000 1.027 163 K HN 0.441 nan 8.250 nan 0.000 0.478 164 K N 2.201 122.637 120.400 0.060 0.000 2.351 164 K HA 0.406 4.726 4.320 -0.000 0.000 0.287 164 K C 0.164 176.817 176.600 0.088 0.000 1.068 164 K CA 0.330 56.664 56.287 0.079 0.000 0.998 164 K CB -0.156 32.402 32.500 0.097 0.000 0.968 164 K HN 0.749 nan 8.250 nan 0.000 0.464 165 M N 3.193 122.837 119.600 0.074 0.000 2.821 165 M HA 0.608 5.088 4.480 -0.000 0.000 0.294 165 M C -1.209 175.126 176.300 0.058 0.000 1.195 165 M CA -0.765 54.580 55.300 0.075 0.000 0.784 165 M CB 1.513 34.153 32.600 0.067 0.000 1.755 165 M HN 0.398 nan 8.290 nan 0.000 0.477 166 V N -0.135 119.793 119.914 0.022 0.000 2.864 166 V HA 0.681 4.801 4.120 -0.000 0.000 0.314 166 V C -0.918 175.163 176.094 -0.022 0.000 1.073 166 V CA -0.496 61.783 62.300 -0.034 0.000 0.956 166 V CB 2.147 33.849 31.823 -0.200 0.000 1.023 166 V HN 1.020 nan 8.190 nan 0.000 0.435 167 E N 6.122 126.306 120.200 -0.026 0.000 2.070 167 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 167 E C -0.856 175.703 176.600 -0.069 0.000 0.926 167 E CA -0.552 55.837 56.400 -0.019 0.000 0.760 167 E CB 1.124 30.808 29.700 -0.027 0.000 1.133 167 E HN 0.465 nan 8.360 nan 0.000 0.420 168 I N 2.501 123.015 120.570 -0.094 0.000 2.471 168 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 168 I C 0.408 176.421 176.117 -0.174 0.000 1.079 168 I CA 0.233 61.410 61.300 -0.204 0.000 1.398 168 I CB -0.169 37.603 38.000 -0.380 0.000 1.403 168 I HN 0.557 nan 8.210 nan 0.000 0.530 169 N N 3.861 122.449 118.700 -0.188 0.000 3.157 169 N HA 0.485 5.225 4.740 -0.000 0.000 0.291 169 N C -0.943 174.480 175.510 -0.144 0.000 1.515 169 N CA -0.833 52.067 53.050 -0.251 0.000 0.807 169 N CB 1.692 39.882 38.487 -0.494 0.000 1.672 169 N HN 0.374 nan 8.380 nan 0.000 0.592 170 F N 0.200 120.104 119.950 -0.076 0.000 2.943 170 F HA -0.189 4.338 4.527 -0.000 0.000 0.258 170 F C -0.403 175.402 175.800 0.008 0.000 0.995 170 F CA -0.130 57.748 58.000 -0.203 0.000 0.896 170 F CB -0.825 38.125 39.000 -0.083 0.000 0.821 170 F HN 0.209 nan 8.300 nan 0.000 0.828 171 L N 1.984 123.365 121.223 0.264 0.000 2.282 171 L HA 0.523 4.863 4.340 -0.000 0.000 0.287 171 L C -0.054 176.967 176.870 0.253 0.000 1.075 171 L CA -0.709 54.212 54.840 0.136 0.000 0.839 171 L CB 0.508 42.563 42.059 -0.008 0.000 1.219 171 L HN 0.418 nan 8.230 nan 0.000 0.434 172 C N 4.844 124.289 119.300 0.241 0.000 2.668 172 C HA 0.895 5.355 4.460 -0.000 0.000 0.355 172 C C 1.007 176.086 174.990 0.147 0.000 1.277 172 C CA 0.284 59.447 59.018 0.241 0.000 1.787 172 C CB 1.507 29.419 27.740 0.287 0.000 2.233 172 C HN 0.848 nan 8.230 nan 0.000 0.495 173 V N -0.404 119.594 119.914 0.139 0.000 5.291 173 V HA 0.368 4.488 4.120 -0.000 0.000 0.121 173 V C 0.855 177.020 176.094 0.118 0.000 1.045 173 V CA 0.162 62.526 62.300 0.106 0.000 1.244 173 V CB -1.493 30.381 31.823 0.085 0.000 1.865 173 V HN 1.000 nan 8.190 nan 0.000 0.566 174 H N 1.801 120.898 119.070 0.045 0.000 3.095 174 H HA 0.136 4.692 4.556 -0.000 0.000 0.351 174 H C 0.473 175.826 175.328 0.042 0.000 1.123 174 H CA 1.875 57.946 56.048 0.038 0.000 1.368 174 H CB 0.667 30.450 29.762 0.035 0.000 1.293 174 H HN 0.589 nan 8.280 nan 0.000 0.606 175 K N 1.864 122.171 120.400 -0.156 0.000 1.656 175 K HA -0.050 4.270 4.320 -0.000 0.000 0.113 175 K C 0.500 177.008 176.600 -0.153 0.000 2.123 175 K CA 0.770 57.080 56.287 0.037 0.000 0.953 175 K CB -0.260 32.259 32.500 0.031 0.000 2.266 175 K HN 0.843 nan 8.250 nan 0.000 0.343 176 K N -0.375 119.713 120.400 -0.521 0.000 1.177 176 K HA -0.068 4.252 4.320 -0.000 0.000 0.088 176 K C -1.152 175.237 176.600 -0.351 0.000 2.490 176 K CA 0.712 56.802 56.287 -0.329 0.000 1.035 176 K CB -0.829 31.594 32.500 -0.129 0.000 2.775 176 K HN -0.015 nan 8.250 nan 0.000 0.323 177 L N 0.203 121.261 121.223 -0.275 0.000 2.312 177 L HA 0.841 5.181 4.340 -0.000 0.000 0.281 177 L C 0.598 177.361 176.870 -0.179 0.000 1.070 177 L CA 0.726 55.465 54.840 -0.169 0.000 0.805 177 L CB 1.090 43.096 42.059 -0.089 0.000 1.174 177 L HN 0.467 nan 8.230 nan 0.000 0.434 178 R N 0.541 120.987 120.500 -0.089 0.000 2.203 178 R HA 0.052 4.392 4.340 -0.000 0.000 0.048 178 R C 1.292 177.602 176.300 0.017 0.000 0.590 178 R CA 0.536 56.628 56.100 -0.014 0.000 1.582 178 R CB -1.937 28.392 30.300 0.048 0.000 0.920 178 R HN 0.651 nan 8.270 nan 0.000 0.539 179 S N 0.939 116.641 115.700 0.003 0.000 2.446 179 S HA 0.014 4.484 4.470 -0.000 0.000 0.200 179 S C 0.992 175.598 174.600 0.010 0.000 1.248 179 S CA 0.772 58.981 58.200 0.015 0.000 1.813 179 S CB -0.333 62.871 63.200 0.007 0.000 0.870 179 S HN 0.692 nan 8.310 nan 0.000 0.371 180 K N 1.587 121.989 120.400 0.003 0.000 2.569 180 K HA -0.081 4.239 4.320 -0.000 0.000 0.280 180 K C -0.495 176.106 176.600 0.002 0.000 0.984 180 K CA 0.236 56.524 56.287 0.002 0.000 1.064 180 K CB 0.247 32.746 32.500 -0.002 0.000 0.866 180 K HN 0.033 nan 8.250 nan 0.000 0.492 181 R N 2.676 123.177 120.500 0.002 0.000 2.458 181 R HA -0.039 4.301 4.340 -0.000 0.000 0.303 181 R C 0.977 177.275 176.300 -0.004 0.000 1.013 181 R CA 0.178 56.279 56.100 0.001 0.000 1.026 181 R CB 0.493 30.793 30.300 0.000 0.000 0.948 181 R HN 0.582 nan 8.270 nan 0.000 0.417 182 V N 1.388 121.300 119.914 -0.004 0.000 2.908 182 V HA 0.226 4.346 4.120 -0.000 0.000 0.240 182 V C 1.658 177.743 176.094 -0.014 0.000 1.117 182 V CA 0.941 63.236 62.300 -0.008 0.000 1.133 182 V CB -0.348 31.472 31.823 -0.006 0.000 0.857 182 V HN 0.603 nan 8.190 nan 0.000 0.478 183 A N 1.581 124.394 122.820 -0.013 0.000 1.892 183 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 183 A C 0.598 178.158 177.584 -0.039 0.000 1.188 183 A CA 2.528 54.550 52.037 -0.026 0.000 0.631 183 A CB -2.221 16.767 19.000 -0.020 0.000 0.822 183 A HN 0.604 nan 8.150 nan 0.000 0.447 184 P HA -0.084 nan 4.420 nan 0.000 0.224 184 P C 1.024 178.302 177.300 -0.037 0.000 1.142 184 P CA 1.316 64.397 63.100 -0.031 0.000 0.778 184 P CB 0.056 31.745 31.700 -0.018 0.000 0.764 185 V N -1.682 118.210 119.914 -0.036 0.000 3.307 185 V HA 0.047 4.167 4.120 -0.000 0.000 0.244 185 V C 2.016 178.080 176.094 -0.050 0.000 1.196 185 V CA 0.263 62.541 62.300 -0.038 0.000 1.132 185 V CB -0.659 31.148 31.823 -0.025 0.000 0.875 185 V HN 0.065 nan 8.190 nan 0.000 0.468 186 L N 0.250 121.443 121.223 -0.050 0.000 2.265 186 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 186 L C 2.009 178.819 176.870 -0.100 0.000 1.117 186 L CA 2.060 56.863 54.840 -0.061 0.000 0.782 186 L CB -0.263 41.768 42.059 -0.046 0.000 0.914 186 L HN 0.304 nan 8.230 nan 0.000 0.441 187 I N 0.097 120.603 120.570 -0.107 0.000 2.260 187 I HA -0.246 3.924 4.170 -0.000 0.000 0.237 187 I C 2.536 178.554 176.117 -0.165 0.000 1.075 187 I CA 0.868 62.075 61.300 -0.154 0.000 1.376 187 I CB -0.274 37.642 38.000 -0.140 0.000 1.107 187 I HN 0.239 nan 8.210 nan 0.000 0.420 188 R N 1.536 121.965 120.500 -0.119 0.000 2.293 188 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 188 R C 1.840 178.068 176.300 -0.120 0.000 1.091 188 R CA 1.339 57.370 56.100 -0.116 0.000 1.004 188 R CB -0.944 29.312 30.300 -0.073 0.000 0.865 188 R HN 0.417 nan 8.270 nan 0.000 0.469 189 E N 1.922 122.061 120.200 -0.103 0.000 2.016 189 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 189 E C 1.817 178.371 176.600 -0.076 0.000 0.985 189 E CA 1.177 57.533 56.400 -0.073 0.000 0.802 189 E CB -0.527 29.143 29.700 -0.050 0.000 0.762 189 E HN 0.390 nan 8.360 nan 0.000 0.448 190 I N 1.416 121.918 120.570 -0.114 0.000 2.614 190 I HA -0.133 4.037 4.170 -0.000 0.000 0.258 190 I C 2.260 178.258 176.117 -0.199 0.000 1.189 190 I CA 2.187 63.407 61.300 -0.133 0.000 1.462 190 I CB -0.423 37.444 38.000 -0.221 0.000 1.092 190 I HN 0.267 nan 8.210 nan 0.000 0.442 191 T N 0.756 115.167 114.554 -0.239 0.000 2.746 191 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 191 T C 2.026 176.526 174.700 -0.333 0.000 1.039 191 T CA 1.633 63.543 62.100 -0.315 0.000 1.142 191 T CB -0.213 68.455 68.868 -0.334 0.000 0.866 191 T HN 0.410 nan 8.240 nan 0.000 0.444 192 R N 0.822 121.189 120.500 -0.222 0.000 2.057 192 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 192 R C 3.143 179.443 176.300 0.001 0.000 1.136 192 R CA 1.390 57.403 56.100 -0.145 0.000 0.952 192 R CB -0.532 29.719 30.300 -0.081 0.000 0.848 192 R HN 0.334 nan 8.270 nan 0.000 0.430 193 R N 1.035 121.578 120.500 0.070 0.000 2.133 193 R HA -0.141 4.199 4.340 -0.000 0.000 0.247 193 R C 2.238 178.822 176.300 0.474 0.000 1.151 193 R CA 2.241 58.503 56.100 0.270 0.000 0.971 193 R CB -1.704 28.829 30.300 0.389 0.000 0.866 193 R HN 0.143 nan 8.270 nan 0.000 0.447 194 V N -0.424 119.628 119.914 0.230 0.000 2.379 194 V HA -0.089 4.031 4.120 -0.000 0.000 0.243 194 V C 1.994 178.163 176.094 0.126 0.000 1.035 194 V CA 1.312 63.707 62.300 0.158 0.000 1.035 194 V CB -0.657 31.017 31.823 -0.248 0.000 0.673 194 V HN 0.702 nan 8.190 nan 0.000 0.457 195 H N -0.291 118.624 119.070 -0.259 0.000 2.566 195 H HA -0.051 4.505 4.556 -0.000 0.000 0.285 195 H C 1.502 176.643 175.328 -0.312 0.000 1.041 195 H CA 0.748 56.376 56.048 -0.699 0.000 1.207 195 H CB -0.230 29.034 29.762 -0.829 0.000 1.353 195 H HN 0.235 nan 8.280 nan 0.000 0.604 196 L N -0.858 120.415 121.223 0.084 0.000 2.463 196 L HA 0.081 4.421 4.340 -0.000 0.000 0.219 196 L C 1.908 178.886 176.870 0.180 0.000 1.088 196 L CA 0.931 55.855 54.840 0.140 0.000 0.849 196 L CB 0.226 42.359 42.059 0.124 0.000 1.012 196 L HN 0.247 nan 8.230 nan 0.000 0.468 197 E N -0.857 119.479 120.200 0.227 0.000 2.476 197 E HA 0.170 4.520 4.350 -0.000 0.000 0.196 197 E C 1.282 178.034 176.600 0.253 0.000 1.029 197 E CA 0.540 57.078 56.400 0.229 0.000 0.896 197 E CB 0.183 30.062 29.700 0.298 0.000 1.012 197 E HN 0.348 nan 8.360 nan 0.000 0.475 198 G N 1.374 110.383 108.800 0.348 0.000 2.217 198 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 198 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 198 G C 0.487 175.692 174.900 0.508 0.000 0.990 198 G CA 0.176 45.573 45.100 0.496 0.000 0.627 198 G HN 0.330 nan 8.290 nan 0.000 0.522 199 I N 2.153 122.889 120.570 0.275 0.000 2.397 199 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 199 I C 1.151 177.287 176.117 0.031 0.000 1.125 199 I CA -0.192 61.207 61.300 0.165 0.000 1.961 199 I CB -0.513 37.542 38.000 0.091 0.000 1.508 199 I HN 0.045 nan 8.210 nan 0.000 0.886 200 F N 1.008 120.830 119.950 -0.214 0.000 2.748 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 200 F C 1.415 177.181 175.800 -0.056 0.000 1.154 200 F CA 0.412 58.124 58.000 -0.480 0.000 1.446 200 F CB -0.277 38.506 39.000 -0.362 0.000 1.112 200 F HN 0.357 nan 8.300 nan 0.000 0.584 201 Q N 0.667 120.605 119.800 0.230 0.000 2.241 201 Q HA 0.684 5.024 4.340 -0.000 0.000 0.254 201 Q C -0.225 175.917 176.000 0.236 0.000 0.917 201 Q CA -0.428 55.543 55.803 0.280 0.000 0.919 201 Q CB 1.993 30.883 28.738 0.253 0.000 1.237 201 Q HN 0.133 nan 8.270 nan 0.000 0.434 202 A N 1.569 124.581 122.820 0.320 0.000 2.413 202 A HA 0.860 5.180 4.320 -0.000 0.000 0.307 202 A C -0.975 176.770 177.584 0.269 0.000 1.087 202 A CA -0.615 51.556 52.037 0.223 0.000 0.750 202 A CB 1.635 20.703 19.000 0.113 0.000 1.296 202 A HN 0.407 nan 8.150 nan 0.000 0.423 203 V N 1.472 121.524 119.914 0.230 0.000 2.888 203 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 203 V C -1.021 175.252 176.094 0.299 0.000 1.114 203 V CA -0.373 62.055 62.300 0.213 0.000 0.940 203 V CB 1.395 33.282 31.823 0.107 0.000 1.021 203 V HN 1.478 nan 8.190 nan 0.000 0.426 204 Y N 0.868 121.159 120.300 -0.016 0.000 2.932 204 Y HA 0.722 5.272 4.550 -0.000 0.000 0.384 204 Y C -0.741 175.100 175.900 -0.098 0.000 1.193 204 Y CA -0.638 57.408 58.100 -0.090 0.000 1.161 204 Y CB 0.988 39.383 38.460 -0.108 0.000 1.500 204 Y HN 0.784 nan 8.280 nan 0.000 0.463 205 T N -0.311 114.161 114.554 -0.136 0.000 2.883 205 T HA 1.015 5.365 4.350 -0.000 0.000 0.296 205 T C -0.956 173.748 174.700 0.008 0.000 1.117 205 T CA -0.285 61.681 62.100 -0.222 0.000 1.006 205 T CB 1.781 70.332 68.868 -0.529 0.000 1.191 205 T HN 2.058 nan 8.240 nan 0.000 0.508 206 A N -0.129 122.709 122.820 0.029 0.000 2.589 206 A HA 0.792 5.112 4.320 -0.000 0.000 0.296 206 A C 0.246 177.832 177.584 0.004 0.000 1.062 206 A CA -0.555 51.488 52.037 0.011 0.000 0.686 206 A CB 1.018 20.036 19.000 0.031 0.000 1.282 206 A HN 1.571 nan 8.150 nan 0.000 0.404 207 G N 0.711 109.476 108.800 -0.059 0.000 3.316 207 G HA2 0.552 4.512 3.960 -0.000 0.000 0.255 207 G HA3 0.552 4.512 3.960 -0.000 0.000 0.255 207 G C 0.137 175.031 174.900 -0.010 0.000 0.880 207 G CA 0.651 45.732 45.100 -0.032 0.000 1.956 207 G HN 1.925 nan 8.290 nan 0.000 0.634 208 V N -2.881 117.047 119.914 0.024 0.000 3.153 208 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 208 V C -0.435 175.701 176.094 0.070 0.000 1.550 208 V CA -1.133 61.181 62.300 0.025 0.000 1.027 208 V CB 1.185 32.999 31.823 -0.014 0.000 1.071 208 V HN -0.032 nan 8.190 nan 0.000 0.475 209 V N 0.829 120.774 119.914 0.052 0.000 2.834 209 V HA 0.874 4.994 4.120 -0.000 0.000 0.313 209 V C -0.620 175.493 176.094 0.031 0.000 1.060 209 V CA -0.487 61.868 62.300 0.091 0.000 0.989 209 V CB 1.420 33.285 31.823 0.070 0.000 1.041 209 V HN 0.782 nan 8.190 nan 0.000 0.459 210 L N 3.464 124.742 121.223 0.092 0.000 2.592 210 L HA 0.472 4.812 4.340 -0.000 0.000 0.258 210 L C -1.933 175.034 176.870 0.162 0.000 0.926 210 L CA -0.846 53.993 54.840 -0.003 0.000 0.885 210 L CB 2.204 44.001 42.059 -0.436 0.000 1.380 210 L HN 0.354 nan 8.230 nan 0.000 0.415 211 P HA -0.223 nan 4.420 nan 0.000 0.211 211 P C -0.330 177.059 177.300 0.149 0.000 1.038 211 P CA 2.235 65.400 63.100 0.108 0.000 0.988 211 P CB 0.057 31.802 31.700 0.076 0.000 0.758 212 K N 0.745 121.252 120.400 0.178 0.000 2.296 212 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 212 K C -2.348 174.400 176.600 0.248 0.000 1.088 212 K CA -1.713 54.678 56.287 0.172 0.000 0.980 212 K CB -0.882 31.697 32.500 0.132 0.000 1.430 212 K HN 0.317 nan 8.250 nan 0.000 0.441 213 P HA 0.369 nan 4.420 nan 0.000 0.282 213 P C 0.213 177.413 177.300 -0.166 0.000 1.259 213 P CA -0.385 62.596 63.100 -0.197 0.000 0.826 213 P CB 1.880 33.420 31.700 -0.267 0.000 1.064 214 V N 0.236 119.988 119.914 -0.270 0.000 3.085 214 V HA 0.307 4.427 4.120 -0.000 0.000 0.245 214 V C 1.238 177.249 176.094 -0.140 0.000 1.114 214 V CA 1.472 63.702 62.300 -0.116 0.000 1.108 214 V CB 0.014 31.810 31.823 -0.045 0.000 0.798 214 V HN 0.855 nan 8.190 nan 0.000 0.471 215 G N -1.075 107.607 108.800 -0.196 0.000 2.921 215 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 215 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 215 G C -1.098 173.726 174.900 -0.126 0.000 1.370 215 G CA -0.080 44.924 45.100 -0.159 0.000 0.847 215 G HN -0.068 nan 8.290 nan 0.000 0.532 216 T N -0.107 114.409 114.554 -0.064 0.000 3.865 216 T HA 0.231 4.581 4.350 -0.000 0.000 0.234 216 T C -0.318 174.396 174.700 0.023 0.000 0.584 216 T CA -0.640 61.458 62.100 -0.003 0.000 1.058 216 T CB -0.763 68.093 68.868 -0.020 0.000 1.174 216 T HN 0.727 nan 8.240 nan 0.000 0.514 217 C N 1.948 121.291 119.300 0.071 0.000 2.517 217 C HA 0.803 5.263 4.460 -0.000 0.000 0.357 217 C C 0.685 175.742 174.990 0.113 0.000 1.485 217 C CA -0.884 58.182 59.018 0.080 0.000 2.148 217 C CB 0.312 28.105 27.740 0.088 0.000 2.019 217 C HN 0.720 nan 8.230 nan 0.000 0.576 218 R N -1.318 119.271 120.500 0.149 0.000 2.584 218 R HA 0.527 4.866 4.340 -0.000 0.000 0.276 218 R C -0.708 175.667 176.300 0.124 0.000 1.046 218 R CA -0.341 55.812 56.100 0.088 0.000 0.906 218 R CB 0.387 30.684 30.300 -0.006 0.000 1.215 218 R HN 0.830 nan 8.270 nan 0.000 0.449 219 Y N 0.981 121.296 120.300 0.024 0.000 2.314 219 Y HA 0.552 5.102 4.550 -0.000 0.000 0.334 219 Y C -0.502 175.278 175.900 -0.200 0.000 1.266 219 Y CA -0.630 57.489 58.100 0.032 0.000 1.391 219 Y CB 0.440 38.904 38.460 0.006 0.000 1.306 219 Y HN 0.712 nan 8.280 nan 0.000 0.558 220 W N -0.734 120.454 121.300 -0.187 0.000 3.165 220 W HA 0.739 5.399 4.660 0.000 0.000 0.351 220 W C -0.408 175.806 176.519 -0.507 0.000 1.164 220 W CA -0.589 56.704 57.345 -0.087 0.000 1.074 220 W CB 1.176 30.802 29.460 0.275 0.000 1.499 220 W HN 0.817 nan 8.180 nan 0.000 0.600 221 H N 0.044 119.242 119.070 0.214 0.000 2.984 221 H HA 0.561 5.117 4.556 -0.000 0.000 0.277 221 H C -1.081 173.788 175.328 -0.766 0.000 1.502 221 H CA -0.926 54.981 56.048 -0.236 0.000 1.195 221 H CB 2.274 31.947 29.762 -0.150 0.000 1.866 221 H HN 0.167 nan 8.280 nan 0.000 0.594 222 R N 1.296 121.581 120.500 -0.358 0.000 2.937 222 R HA 0.064 4.404 4.340 -0.000 0.000 0.195 222 R C -1.351 174.866 176.300 -0.139 0.000 1.522 222 R CA -0.136 55.777 56.100 -0.312 0.000 0.947 222 R CB 0.091 30.052 30.300 -0.565 0.000 1.503 222 R HN 0.655 nan 8.270 nan 0.000 0.491 223 S N 3.190 118.753 115.700 -0.227 0.000 2.810 223 S HA -0.037 4.433 4.470 -0.000 0.000 0.329 223 S C 1.409 175.941 174.600 -0.113 0.000 1.231 223 S CA 0.344 58.402 58.200 -0.237 0.000 1.042 223 S CB 0.300 63.213 63.200 -0.478 0.000 0.756 223 S HN 0.480 nan 8.310 nan 0.000 0.504 224 L N 2.919 124.109 121.223 -0.055 0.000 2.910 224 L HA 0.366 4.706 4.340 -0.000 0.000 0.252 224 L C 0.958 177.819 176.870 -0.015 0.000 1.195 224 L CA -0.003 54.828 54.840 -0.014 0.000 1.003 224 L CB -0.079 41.988 42.059 0.013 0.000 1.328 224 L HN 0.586 nan 8.230 nan 0.000 0.540 225 N N -0.178 118.497 118.700 -0.041 0.000 2.968 225 N HA 0.079 4.819 4.740 -0.000 0.000 0.192 225 N C -2.388 173.089 175.510 -0.054 0.000 1.357 225 N CA -0.491 52.541 53.050 -0.029 0.000 1.069 225 N CB 0.884 39.364 38.487 -0.011 0.000 1.596 225 N HN -0.191 nan 8.380 nan 0.000 0.588 226 P HA -0.150 nan 4.420 nan 0.000 0.213 226 P C 1.425 178.686 177.300 -0.066 0.000 1.170 226 P CA 1.324 64.336 63.100 -0.147 0.000 0.902 226 P CB 0.239 31.844 31.700 -0.158 0.000 0.789 227 R N 0.115 120.602 120.500 -0.021 0.000 2.204 227 R HA -0.243 4.097 4.340 -0.000 0.000 0.253 227 R C 2.165 178.484 176.300 0.031 0.000 1.172 227 R CA 1.836 57.941 56.100 0.008 0.000 0.994 227 R CB -0.324 29.987 30.300 0.019 0.000 0.874 227 R HN 0.104 nan 8.270 nan 0.000 0.462 228 K N 0.231 120.656 120.400 0.041 0.000 1.991 228 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 228 K C 2.072 178.731 176.600 0.099 0.000 1.045 228 K CA 1.319 57.676 56.287 0.116 0.000 0.937 228 K CB -0.077 32.488 32.500 0.108 0.000 0.720 228 K HN 0.177 nan 8.250 nan 0.000 0.438 229 L N 1.070 122.321 121.223 0.047 0.000 2.042 229 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 229 L C 2.453 179.300 176.870 -0.038 0.000 1.076 229 L CA 1.229 56.083 54.840 0.024 0.000 0.749 229 L CB -0.590 41.425 42.059 -0.072 0.000 0.893 229 L HN 0.256 nan 8.230 nan 0.000 0.432 230 I N 0.332 120.882 120.570 -0.034 0.000 2.286 230 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 230 I C 3.178 179.324 176.117 0.049 0.000 1.115 230 I CA 1.508 62.821 61.300 0.022 0.000 1.392 230 I CB -0.739 37.269 38.000 0.014 0.000 1.065 230 I HN 0.369 nan 8.210 nan 0.000 0.418 231 E N 0.730 120.942 120.200 0.021 0.000 2.031 231 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 231 E C 1.950 178.505 176.600 -0.075 0.000 0.994 231 E CA 1.733 58.126 56.400 -0.012 0.000 0.800 231 E CB -0.984 28.725 29.700 0.015 0.000 0.752 231 E HN 0.271 nan 8.360 nan 0.000 0.447 232 V N -0.261 119.578 119.914 -0.126 0.000 4.510 232 V HA 0.213 4.333 4.120 -0.000 0.000 0.153 232 V C 0.166 176.285 176.094 0.042 0.000 1.194 232 V CA 1.128 63.342 62.300 -0.144 0.000 1.217 232 V CB 0.708 32.425 31.823 -0.177 0.000 1.157 232 V HN 0.476 nan 8.190 nan 0.000 0.363 233 K N -0.689 119.774 120.400 0.104 0.000 2.684 233 K HA 0.153 4.473 4.320 -0.000 0.000 0.189 233 K C 0.463 177.124 176.600 0.101 0.000 1.154 233 K CA -0.124 56.304 56.287 0.235 0.000 1.109 233 K CB 0.326 32.945 32.500 0.200 0.000 0.826 233 K HN 0.557 nan 8.250 nan 0.000 0.501 234 F N 1.277 121.168 119.950 -0.099 0.000 2.335 234 F HA 0.218 4.745 4.527 -0.000 0.000 0.296 234 F C 0.539 176.171 175.800 -0.280 0.000 1.091 234 F CA 0.290 58.275 58.000 -0.025 0.000 1.399 234 F CB 0.502 39.479 39.000 -0.039 0.000 1.067 234 F HN -0.105 nan 8.300 nan 0.000 0.520 235 S N -0.980 114.285 115.700 -0.724 0.000 2.618 235 S HA 0.588 5.058 4.470 -0.000 0.000 0.277 235 S C -1.633 172.399 174.600 -0.947 0.000 1.138 235 S CA -0.585 57.090 58.200 -0.874 0.000 0.844 235 S CB 0.972 63.728 63.200 -0.741 0.000 1.127 235 S HN 0.301 nan 8.310 nan 0.000 0.474 236 H N 1.180 120.155 119.070 -0.157 0.000 3.016 236 H HA 0.428 4.984 4.556 -0.000 0.000 0.362 236 H C -1.075 174.212 175.328 -0.069 0.000 1.233 236 H CA -0.733 55.259 56.048 -0.093 0.000 1.124 236 H CB 0.798 30.518 29.762 -0.071 0.000 1.850 236 H HN 0.564 nan 8.280 nan 0.000 0.549 237 L N -0.516 120.763 121.223 0.092 0.000 2.371 237 L HA 0.447 4.787 4.340 -0.000 0.000 0.272 237 L C 1.182 178.084 176.870 0.053 0.000 1.124 237 L CA -0.209 54.665 54.840 0.058 0.000 0.816 237 L CB 0.137 42.224 42.059 0.047 0.000 1.129 237 L HN 0.520 nan 8.230 nan 0.000 0.448 238 S N 1.481 117.211 115.700 0.050 0.000 2.817 238 S HA 0.098 4.568 4.470 -0.000 0.000 0.252 238 S C 1.664 176.278 174.600 0.023 0.000 1.397 238 S CA -0.120 58.102 58.200 0.036 0.000 0.986 238 S CB 0.338 63.561 63.200 0.038 0.000 0.947 238 S HN 0.784 nan 8.310 nan 0.000 0.554 239 R N 1.242 121.751 120.500 0.015 0.000 2.325 239 R HA -0.102 4.238 4.340 -0.000 0.000 0.208 239 R C 1.158 177.463 176.300 0.008 0.000 1.043 239 R CA 1.810 57.914 56.100 0.007 0.000 0.829 239 R CB -1.955 28.348 30.300 0.005 0.000 0.763 239 R HN 0.729 nan 8.270 nan 0.000 0.446 240 N N 0.784 119.490 118.700 0.009 0.000 2.920 240 N HA 0.074 4.814 4.740 -0.000 0.000 0.310 240 N C -0.888 174.631 175.510 0.014 0.000 1.384 240 N CA 0.037 53.092 53.050 0.009 0.000 1.083 240 N CB 0.076 38.566 38.487 0.005 0.000 1.389 240 N HN 0.076 nan 8.380 nan 0.000 0.521 241 M N 1.882 121.494 119.600 0.020 0.000 2.055 241 M HA 0.147 4.627 4.480 -0.000 0.000 0.347 241 M C 0.086 176.403 176.300 0.028 0.000 1.123 241 M CA -0.394 54.923 55.300 0.028 0.000 1.035 241 M CB 0.372 32.998 32.600 0.043 0.000 1.484 241 M HN 0.332 nan 8.290 nan 0.000 0.428 242 T N 1.102 115.670 114.554 0.023 0.000 2.934 242 T HA 0.042 4.391 4.350 -0.000 0.000 0.321 242 T C 1.094 175.812 174.700 0.029 0.000 1.080 242 T CA -0.110 62.003 62.100 0.021 0.000 1.132 242 T CB 0.461 69.339 68.868 0.017 0.000 1.039 242 T HN 0.701 nan 8.240 nan 0.000 0.543 243 M N 2.158 121.773 119.600 0.025 0.000 2.752 243 M HA 0.001 4.481 4.480 -0.000 0.000 0.214 243 M C 1.298 177.615 176.300 0.029 0.000 1.123 243 M CA 0.379 55.696 55.300 0.027 0.000 1.017 243 M CB -0.329 32.284 32.600 0.021 0.000 1.785 243 M HN 0.603 nan 8.290 nan 0.000 0.499 244 Q N -0.900 118.919 119.800 0.030 0.000 2.577 244 Q HA 0.198 4.538 4.340 -0.000 0.000 0.242 244 Q C 1.835 177.856 176.000 0.036 0.000 0.818 244 Q CA 0.370 56.191 55.803 0.029 0.000 0.962 244 Q CB -0.073 28.677 28.738 0.020 0.000 1.272 244 Q HN 0.429 nan 8.270 nan 0.000 0.593 245 R N 0.783 121.303 120.500 0.033 0.000 2.081 245 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 245 R C 2.109 178.441 176.300 0.054 0.000 1.131 245 R CA 1.787 57.906 56.100 0.031 0.000 0.960 245 R CB -0.380 29.933 30.300 0.022 0.000 0.856 245 R HN 0.240 nan 8.270 nan 0.000 0.436 246 T N 1.440 116.044 114.554 0.083 0.000 2.653 246 T HA -0.227 4.122 4.350 -0.000 0.000 0.268 246 T C 1.784 176.621 174.700 0.228 0.000 1.035 246 T CA 1.789 63.989 62.100 0.167 0.000 1.154 246 T CB -0.147 68.809 68.868 0.147 0.000 0.862 246 T HN 0.070 nan 8.240 nan 0.000 0.441 247 M N 0.965 120.647 119.600 0.136 0.000 2.066 247 M HA -0.031 4.449 4.480 -0.000 0.000 0.259 247 M C 2.148 178.509 176.300 0.101 0.000 1.074 247 M CA 1.689 57.063 55.300 0.122 0.000 1.114 247 M CB -0.498 32.140 32.600 0.064 0.000 1.306 247 M HN 0.089 nan 8.290 nan 0.000 0.411 248 K N -0.114 120.319 120.400 0.055 0.000 2.077 248 K HA -0.259 4.061 4.320 -0.000 0.000 0.213 248 K C 2.032 178.634 176.600 0.004 0.000 1.051 248 K CA 1.801 58.103 56.287 0.024 0.000 0.929 248 K CB -0.888 31.619 32.500 0.011 0.000 0.715 248 K HN 0.359 nan 8.250 nan 0.000 0.451 249 L N 0.227 121.440 121.223 -0.017 0.000 1.932 249 L HA -0.225 4.115 4.340 -0.000 0.000 0.217 249 L C 1.378 178.154 176.870 -0.157 0.000 1.077 249 L CA 1.575 56.333 54.840 -0.136 0.000 0.765 249 L CB -0.309 41.596 42.059 -0.257 0.000 0.888 249 L HN 0.212 nan 8.230 nan 0.000 0.433 250 Y N 1.118 121.413 120.300 -0.008 0.000 2.570 250 Y HA 0.024 4.574 4.550 -0.000 0.000 0.358 250 Y C 1.467 177.356 175.900 -0.018 0.000 1.185 250 Y CA -0.040 58.051 58.100 -0.015 0.000 1.299 250 Y CB -1.558 36.887 38.460 -0.026 0.000 1.219 250 Y HN 0.264 nan 8.280 nan 0.000 0.482 251 R N 0.883 121.424 120.500 0.068 0.000 2.738 251 R HA 0.754 5.094 4.340 -0.000 0.000 0.275 251 R C -0.759 175.554 176.300 0.023 0.000 1.121 251 R CA -0.173 55.952 56.100 0.041 0.000 1.207 251 R CB 0.115 30.424 30.300 0.015 0.000 1.141 251 R HN 0.460 nan 8.270 nan 0.000 0.571 252 L N 0.549 121.776 121.223 0.006 0.000 2.545 252 L HA 0.416 4.755 4.340 -0.000 0.000 0.258 252 L C -2.427 174.431 176.870 -0.019 0.000 0.942 252 L CA -2.023 52.811 54.840 -0.011 0.000 0.855 252 L CB 2.666 44.714 42.059 -0.018 0.000 1.374 252 L HN 0.625 nan 8.230 nan 0.000 0.411 253 P HA 0.186 nan 4.420 nan 0.000 0.272 253 P C -0.318 176.962 177.300 -0.033 0.000 1.230 253 P CA -0.336 62.748 63.100 -0.027 0.000 0.788 253 P CB 0.726 32.408 31.700 -0.029 0.000 0.949 254 E N -1.058 119.125 120.200 -0.029 0.000 2.479 254 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 254 E C -0.441 176.139 176.600 -0.033 0.000 1.049 254 E CA 0.363 56.744 56.400 -0.031 0.000 0.870 254 E CB 0.130 29.816 29.700 -0.023 0.000 0.944 254 E HN 0.320 nan 8.360 nan 0.000 0.492 255 T N 1.164 115.698 114.554 -0.034 0.000 3.172 255 T HA 0.320 4.670 4.350 -0.000 0.000 0.320 255 T C -2.670 172.008 174.700 -0.037 0.000 1.085 255 T CA -1.560 60.521 62.100 -0.032 0.000 1.052 255 T CB 1.679 70.536 68.868 -0.019 0.000 1.107 255 T HN -0.221 nan 8.240 nan 0.000 0.458 256 P HA 0.255 nan 4.420 nan 0.000 0.266 256 P C 0.196 177.477 177.300 -0.032 0.000 1.186 256 P CA 0.026 63.097 63.100 -0.049 0.000 0.767 256 P CB 0.364 32.034 31.700 -0.050 0.000 0.820 257 K N 0.259 120.638 120.400 -0.035 0.000 2.675 257 K HA 0.305 4.625 4.320 -0.000 0.000 0.213 257 K C 0.397 176.986 176.600 -0.019 0.000 1.074 257 K CA -0.048 56.224 56.287 -0.025 0.000 1.172 257 K CB -0.179 32.304 32.500 -0.028 0.000 0.927 257 K HN 0.532 nan 8.250 nan 0.000 0.471 258 T N 0.052 114.598 114.554 -0.013 0.000 2.881 258 T HA 0.595 4.945 4.350 -0.000 0.000 0.291 258 T C -1.026 173.682 174.700 0.014 0.000 0.990 258 T CA -0.027 62.073 62.100 -0.001 0.000 0.976 258 T CB 0.932 69.798 68.868 -0.003 0.000 0.970 258 T HN 0.463 nan 8.240 nan 0.000 0.438 259 A N 2.991 125.822 122.820 0.018 0.000 2.343 259 A HA 0.663 4.983 4.320 -0.000 0.000 0.305 259 A C 1.373 178.978 177.584 0.036 0.000 1.308 259 A CA 0.295 52.346 52.037 0.025 0.000 0.949 259 A CB -0.750 18.262 19.000 0.020 0.000 1.148 259 A HN 1.701 nan 8.150 nan 0.000 0.545 260 G N 1.630 110.458 108.800 0.046 0.000 2.672 260 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.197 260 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.197 260 G C 0.117 175.066 174.900 0.082 0.000 0.995 260 G CA -0.162 44.973 45.100 0.058 0.000 0.754 260 G HN 0.867 nan 8.290 nan 0.000 0.505 261 L N 2.532 123.809 121.223 0.090 0.000 2.698 261 L HA 0.512 4.851 4.340 -0.000 0.000 0.272 261 L C 0.390 177.367 176.870 0.178 0.000 1.154 261 L CA 0.880 55.803 54.840 0.139 0.000 0.964 261 L CB -0.175 41.944 42.059 0.101 0.000 1.272 261 L HN 0.457 nan 8.230 nan 0.000 0.483 262 R N 6.641 127.257 120.500 0.195 0.000 2.522 262 R HA 0.453 4.793 4.340 -0.000 0.000 0.283 262 R C -2.745 173.579 176.300 0.040 0.000 1.074 262 R CA -1.607 54.582 56.100 0.148 0.000 0.925 262 R CB 2.132 32.475 30.300 0.071 0.000 1.205 262 R HN 0.330 nan 8.270 nan 0.000 0.436 263 P HA -0.165 nan 4.420 nan 0.000 0.261 263 P C -0.187 176.904 177.300 -0.348 0.000 1.158 263 P CA 0.673 63.435 63.100 -0.563 0.000 0.758 263 P CB 0.349 31.726 31.700 -0.538 0.000 0.763 264 M N 3.557 122.912 119.600 -0.408 0.000 2.303 264 M HA -0.005 4.475 4.480 -0.000 0.000 0.350 264 M C 0.446 176.551 176.300 -0.325 0.000 1.518 264 M CA 0.678 55.791 55.300 -0.312 0.000 1.070 264 M CB 0.095 32.493 32.600 -0.337 0.000 1.910 264 M HN 0.353 nan 8.290 nan 0.000 0.458 265 E N 2.768 122.883 120.200 -0.141 0.000 2.405 265 E HA 0.078 4.428 4.350 -0.000 0.000 0.253 265 E C 0.844 177.530 176.600 0.142 0.000 1.257 265 E CA -0.232 56.158 56.400 -0.017 0.000 0.960 265 E CB 0.652 30.357 29.700 0.009 0.000 1.077 265 E HN 0.695 nan 8.360 nan 0.000 0.512 266 T N 1.196 115.916 114.554 0.276 0.000 2.821 266 T HA -0.102 4.247 4.350 -0.000 0.000 0.267 266 T C 1.209 175.991 174.700 0.137 0.000 1.046 266 T CA 1.045 63.327 62.100 0.303 0.000 1.139 266 T CB 0.030 68.957 68.868 0.100 0.000 0.871 266 T HN 0.317 nan 8.240 nan 0.000 0.454 267 K N 1.525 121.970 120.400 0.075 0.000 2.504 267 K HA 0.140 4.460 4.320 -0.000 0.000 0.199 267 K C 0.110 176.725 176.600 0.025 0.000 1.028 267 K CA 0.287 56.597 56.287 0.039 0.000 1.164 267 K CB 0.064 32.578 32.500 0.025 0.000 0.877 267 K HN 0.243 nan 8.250 nan 0.000 0.508 268 D N 0.853 121.266 120.400 0.021 0.000 2.340 268 D HA 0.185 4.825 4.640 -0.000 0.000 0.217 268 D C 1.551 177.823 176.300 -0.047 0.000 1.081 268 D CA -0.059 53.926 54.000 -0.025 0.000 0.842 268 D CB 0.219 40.980 40.800 -0.065 0.000 0.934 268 D HN 0.183 nan 8.370 nan 0.000 0.511 269 I N 1.550 122.122 120.570 0.004 0.000 2.072 269 I HA -0.193 3.977 4.170 -0.000 0.000 0.235 269 I C -0.652 175.461 176.117 -0.007 0.000 1.058 269 I CA 1.224 62.525 61.300 0.002 0.000 1.320 269 I CB -1.460 36.566 38.000 0.043 0.000 1.047 269 I HN -0.080 nan 8.210 nan 0.000 0.397 270 P HA -0.106 nan 4.420 nan 0.000 0.223 270 P C 1.532 178.874 177.300 0.071 0.000 1.144 270 P CA 1.023 64.171 63.100 0.080 0.000 0.783 270 P CB -0.002 31.736 31.700 0.063 0.000 0.771 271 V N -1.729 118.190 119.914 0.009 0.000 3.306 271 V HA -0.057 4.063 4.120 -0.000 0.000 0.264 271 V C 1.946 178.011 176.094 -0.049 0.000 1.149 271 V CA 1.206 63.504 62.300 -0.004 0.000 1.143 271 V CB -0.516 31.301 31.823 -0.011 0.000 0.767 271 V HN -0.001 nan 8.190 nan 0.000 0.476 272 V N -0.674 119.149 119.914 -0.151 0.000 3.644 272 V HA 0.041 4.161 4.120 -0.000 0.000 0.267 272 V C 2.071 178.063 176.094 -0.169 0.000 1.277 272 V CA 0.969 63.041 62.300 -0.380 0.000 1.096 272 V CB -0.091 31.312 31.823 -0.700 0.000 0.828 272 V HN 0.659 nan 8.190 nan 0.000 0.446 273 H N 1.748 120.729 119.070 -0.148 0.000 2.306 273 H HA -0.100 4.456 4.556 -0.000 0.000 0.307 273 H C 2.314 177.637 175.328 -0.009 0.000 1.061 273 H CA 2.186 58.182 56.048 -0.087 0.000 1.359 273 H CB -0.063 29.671 29.762 -0.047 0.000 1.407 273 H HN 0.497 nan 8.280 nan 0.000 0.517 274 Q N -0.188 119.504 119.800 -0.180 0.000 2.224 274 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 274 Q C 2.068 178.034 176.000 -0.056 0.000 0.970 274 Q CA 1.463 57.148 55.803 -0.196 0.000 0.865 274 Q CB -0.296 28.404 28.738 -0.064 0.000 0.922 274 Q HN 0.457 nan 8.270 nan 0.000 0.445 275 L N 0.485 121.730 121.223 0.037 0.000 2.156 275 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 275 L C 1.999 178.965 176.870 0.161 0.000 1.095 275 L CA 0.984 55.901 54.840 0.130 0.000 0.770 275 L CB -0.159 42.055 42.059 0.259 0.000 0.914 275 L HN 0.343 nan 8.230 nan 0.000 0.439 276 L N -1.590 119.730 121.223 0.161 0.000 2.375 276 L HA 0.027 4.367 4.340 -0.000 0.000 0.215 276 L C 2.247 179.210 176.870 0.154 0.000 1.108 276 L CA 1.687 56.639 54.840 0.186 0.000 0.830 276 L CB -0.634 41.526 42.059 0.168 0.000 0.959 276 L HN 0.428 nan 8.230 nan 0.000 0.457 277 T N -3.401 111.167 114.554 0.023 0.000 2.942 277 T HA 0.004 4.354 4.350 -0.000 0.000 0.265 277 T C 2.123 176.835 174.700 0.020 0.000 1.062 277 T CA 1.184 63.279 62.100 -0.007 0.000 1.139 277 T CB -0.606 68.160 68.868 -0.169 0.000 0.883 277 T HN 0.371 nan 8.240 nan 0.000 0.468 278 R N 0.066 120.580 120.500 0.023 0.000 2.140 278 R HA 0.264 4.604 4.340 -0.000 0.000 0.213 278 R C 2.077 178.385 176.300 0.013 0.000 1.059 278 R CA 1.068 57.169 56.100 0.002 0.000 1.000 278 R CB -1.659 28.638 30.300 -0.005 0.000 0.910 278 R HN 0.663 nan 8.270 nan 0.000 0.455 279 Y N 0.615 120.891 120.300 -0.040 0.000 2.092 279 Y HA -0.037 4.513 4.550 -0.000 0.000 0.282 279 Y C 2.077 177.946 175.900 -0.052 0.000 1.126 279 Y CA 1.690 59.758 58.100 -0.053 0.000 1.111 279 Y CB -0.533 37.924 38.460 -0.005 0.000 0.987 279 Y HN 0.135 nan 8.280 nan 0.000 0.489 280 L N 2.174 123.663 121.223 0.443 0.000 2.189 280 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 280 L C 1.734 178.639 176.870 0.059 0.000 1.097 280 L CA 2.319 57.450 54.840 0.485 0.000 0.764 280 L CB -1.544 40.828 42.059 0.522 0.000 0.900 280 L HN 0.318 nan 8.230 nan 0.000 0.436 281 K N 0.831 121.201 120.400 -0.049 0.000 2.978 281 K HA 0.044 4.364 4.320 -0.000 0.000 0.261 281 K C 0.754 177.171 176.600 -0.305 0.000 1.181 281 K CA 0.863 57.074 56.287 -0.127 0.000 1.164 281 K CB -1.504 30.945 32.500 -0.085 0.000 1.331 281 K HN 0.825 nan 8.250 nan 0.000 0.266 282 Q N -1.671 117.818 119.800 -0.518 0.000 1.820 282 Q HA 0.271 4.611 4.340 -0.000 0.000 0.179 282 Q C -0.978 174.599 176.000 -0.706 0.000 0.798 282 Q CA -0.497 54.916 55.803 -0.649 0.000 0.887 282 Q CB -0.581 27.677 28.738 -0.800 0.000 1.240 282 Q HN 0.356 nan 8.270 nan 0.000 0.394 283 F N 0.303 120.204 119.950 -0.081 0.000 2.532 283 F HA 0.464 4.990 4.527 -0.000 0.000 0.321 283 F C 0.855 176.646 175.800 -0.014 0.000 1.089 283 F CA -1.295 56.702 58.000 -0.004 0.000 0.926 283 F CB 1.294 40.297 39.000 0.005 0.000 1.168 283 F HN -0.011 nan 8.300 nan 0.000 0.459 284 H N 1.133 120.274 119.070 0.118 0.000 2.521 284 H HA 0.051 4.607 4.556 -0.000 0.000 0.286 284 H C -0.235 175.110 175.328 0.029 0.000 1.034 284 H CA 0.864 56.934 56.048 0.037 0.000 1.278 284 H CB 0.032 29.805 29.762 0.018 0.000 1.386 284 H HN 0.202 nan 8.280 nan 0.000 0.567 285 L N 1.196 122.520 121.223 0.167 0.000 2.518 285 L HA 0.384 4.724 4.340 -0.000 0.000 0.262 285 L C -0.635 176.286 176.870 0.085 0.000 0.982 285 L CA -0.379 54.507 54.840 0.076 0.000 0.873 285 L CB 1.105 43.176 42.059 0.021 0.000 1.198 285 L HN 0.122 nan 8.230 nan 0.000 0.427 286 T N 2.020 116.638 114.554 0.107 0.000 2.909 286 T HA 0.720 5.070 4.350 -0.000 0.000 0.299 286 T C -3.102 171.677 174.700 0.132 0.000 1.073 286 T CA -1.826 60.366 62.100 0.153 0.000 0.999 286 T CB 2.258 71.278 68.868 0.254 0.000 1.098 286 T HN 0.445 nan 8.240 nan 0.000 0.477 287 P HA 0.332 nan 4.420 nan 0.000 0.262 287 P C -0.090 177.301 177.300 0.152 0.000 1.620 287 P CA -0.381 62.801 63.100 0.136 0.000 1.089 287 P CB 0.486 32.261 31.700 0.126 0.000 1.601 288 V N 5.683 125.676 119.914 0.132 0.000 2.599 288 V HA 0.021 4.141 4.120 -0.000 0.000 0.300 288 V C 1.030 177.227 176.094 0.171 0.000 1.034 288 V CA 0.988 63.371 62.300 0.140 0.000 1.115 288 V CB -0.252 31.637 31.823 0.110 0.000 0.934 288 V HN 0.521 nan 8.190 nan 0.000 0.485 289 M N 3.802 123.526 119.600 0.207 0.000 2.690 289 M HA 0.498 4.978 4.480 -0.000 0.000 0.302 289 M C 0.029 176.496 176.300 0.278 0.000 1.234 289 M CA -0.452 54.996 55.300 0.247 0.000 0.853 289 M CB 2.564 35.336 32.600 0.285 0.000 1.748 289 M HN 0.700 nan 8.290 nan 0.000 0.469 290 S N -0.475 115.320 115.700 0.159 0.000 2.738 290 S HA 0.227 4.697 4.470 -0.000 0.000 0.284 290 S C 0.481 174.852 174.600 -0.382 0.000 1.146 290 S CA -0.716 57.458 58.200 -0.042 0.000 0.997 290 S CB 1.317 64.513 63.200 -0.007 0.000 1.081 290 S HN 0.861 nan 8.310 nan 0.000 0.553 291 Q N -0.253 119.124 119.800 -0.705 0.000 2.437 291 Q HA -0.056 4.284 4.340 -0.000 0.000 0.210 291 Q C 1.859 177.745 176.000 -0.189 0.000 0.972 291 Q CA 1.507 56.951 55.803 -0.598 0.000 0.903 291 Q CB -0.466 28.026 28.738 -0.409 0.000 0.967 291 Q HN 0.932 nan 8.270 nan 0.000 0.486 292 E N 0.586 120.725 120.200 -0.101 0.000 2.201 292 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 292 E C 1.409 178.054 176.600 0.074 0.000 0.957 292 E CA 0.617 57.009 56.400 -0.013 0.000 0.858 292 E CB -0.207 29.480 29.700 -0.021 0.000 0.816 292 E HN 0.589 nan 8.360 nan 0.000 0.475 293 E N 0.367 120.647 120.200 0.134 0.000 2.028 293 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 293 E C 2.121 179.006 176.600 0.475 0.000 0.988 293 E CA 1.287 57.876 56.400 0.314 0.000 0.799 293 E CB 0.021 29.950 29.700 0.381 0.000 0.755 293 E HN 0.331 nan 8.360 nan 0.000 0.447 294 V N 1.575 121.690 119.914 0.336 0.000 3.383 294 V HA -0.175 3.944 4.120 -0.000 0.000 0.272 294 V C 1.965 178.233 176.094 0.289 0.000 1.181 294 V CA 1.490 63.922 62.300 0.220 0.000 1.171 294 V CB -0.548 31.204 31.823 -0.119 0.000 0.800 294 V HN 0.268 nan 8.190 nan 0.000 0.515 295 E N -0.845 119.514 120.200 0.265 0.000 2.452 295 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 295 E C 1.977 178.752 176.600 0.292 0.000 1.022 295 E CA 0.143 56.677 56.400 0.225 0.000 0.890 295 E CB 0.201 29.959 29.700 0.096 0.000 0.918 295 E HN 0.735 nan 8.360 nan 0.000 0.496 296 H N -1.174 117.975 119.070 0.132 0.000 2.406 296 H HA 0.068 4.624 4.556 -0.000 0.000 0.304 296 H C 0.457 175.801 175.328 0.027 0.000 1.042 296 H CA 1.029 57.010 56.048 -0.112 0.000 1.360 296 H CB -0.156 29.280 29.762 -0.544 0.000 1.448 296 H HN 0.136 nan 8.280 nan 0.000 0.553 297 W N -0.289 121.184 121.300 0.288 0.000 3.438 297 W HA 0.243 4.903 4.660 -0.000 0.000 0.322 297 W C 0.284 176.716 176.519 -0.146 0.000 1.261 297 W CA -0.190 57.236 57.345 0.134 0.000 1.788 297 W CB 0.021 29.481 29.460 -0.001 0.000 1.065 297 W HN 0.108 nan 8.180 nan 0.000 0.715 298 F N -3.189 116.993 119.950 0.387 0.000 2.671 298 F HA 0.209 4.736 4.527 -0.000 0.000 0.303 298 F C 0.657 176.510 175.800 0.088 0.000 0.935 298 F CA -1.104 57.048 58.000 0.254 0.000 1.136 298 F CB -0.751 38.381 39.000 0.219 0.000 0.929 298 F HN -0.380 nan 8.300 nan 0.000 0.659 299 Y N 4.863 125.285 120.300 0.204 0.000 2.632 299 Y HA 0.206 4.756 4.550 -0.000 0.000 0.329 299 Y C -2.271 173.614 175.900 -0.025 0.000 1.174 299 Y CA -3.106 55.029 58.100 0.059 0.000 1.469 299 Y CB 0.094 38.583 38.460 0.048 0.000 1.242 299 Y HN -0.170 nan 8.280 nan 0.000 0.540 300 P HA -0.047 nan 4.420 nan 0.000 0.263 300 P C -1.449 175.850 177.300 -0.001 0.000 1.175 300 P CA 0.810 63.737 63.100 -0.288 0.000 0.761 300 P CB 0.270 31.660 31.700 -0.516 0.000 0.794 301 Q N 1.761 121.530 119.800 -0.052 0.000 2.295 301 Q HA 0.119 4.459 4.340 -0.000 0.000 0.268 301 Q C 0.368 176.352 176.000 -0.027 0.000 1.010 301 Q CA -0.697 55.100 55.803 -0.011 0.000 0.856 301 Q CB 1.745 30.462 28.738 -0.036 0.000 1.349 301 Q HN 0.271 nan 8.270 nan 0.000 0.412 302 E N 1.031 121.228 120.200 -0.005 0.000 2.171 302 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 302 E C 0.023 176.637 176.600 0.023 0.000 0.997 302 E CA 1.427 57.831 56.400 0.006 0.000 0.810 302 E CB 0.239 29.944 29.700 0.008 0.000 0.738 302 E HN 0.453 nan 8.360 nan 0.000 0.467 311 I N -1.141 119.209 120.570 -0.368 0.000 2.802 311 I HA 0.667 4.837 4.170 -0.000 0.000 0.298 311 I C -1.939 174.014 176.117 -0.273 0.000 1.176 311 I CA -0.551 60.513 61.300 -0.394 0.000 1.025 311 I CB 2.806 40.330 38.000 -0.794 0.000 1.243 311 I HN -0.021 nan 8.210 nan 0.000 0.424 312 D N 2.677 122.880 120.400 -0.328 0.000 2.374 312 D HA 0.647 5.287 4.640 -0.000 0.000 0.239 312 D C -0.985 175.155 176.300 -0.267 0.000 0.991 312 D CA -0.277 53.495 54.000 -0.381 0.000 0.960 312 D CB 2.626 43.004 40.800 -0.702 0.000 1.284 312 D HN 0.696 nan 8.370 nan 0.000 0.512 313 T N 1.084 115.543 114.554 -0.158 0.000 4.096 313 T HA 0.206 4.556 4.350 -0.000 0.000 0.336 313 T C -1.249 173.421 174.700 -0.051 0.000 0.820 313 T CA -0.539 61.587 62.100 0.044 0.000 0.986 313 T CB -0.097 68.812 68.868 0.068 0.000 1.077 313 T HN 0.095 nan 8.240 nan 0.000 0.466 314 F N 2.331 122.319 119.950 0.064 0.000 2.388 314 F HA 0.628 5.155 4.527 -0.000 0.000 0.358 314 F C 0.566 176.455 175.800 0.149 0.000 1.122 314 F CA -0.944 57.097 58.000 0.069 0.000 1.056 314 F CB 1.174 40.221 39.000 0.077 0.000 1.155 314 F HN 0.271 nan 8.300 nan 0.000 0.461 315 V N 4.205 124.241 119.914 0.204 0.000 3.170 315 V HA 0.509 4.629 4.120 -0.000 0.000 0.309 315 V C -0.481 175.732 176.094 0.198 0.000 1.071 315 V CA -0.451 61.986 62.300 0.229 0.000 1.063 315 V CB 2.052 33.925 31.823 0.083 0.000 1.123 315 V HN 0.425 nan 8.190 nan 0.000 0.464 316 V N 4.424 124.449 119.914 0.185 0.000 2.260 316 V HA 0.324 4.444 4.120 -0.000 0.000 0.263 316 V C 0.245 176.400 176.094 0.101 0.000 1.036 316 V CA -0.458 61.922 62.300 0.133 0.000 0.874 316 V CB 0.770 32.667 31.823 0.123 0.000 1.116 316 V HN 0.907 nan 8.190 nan 0.000 0.454 317 E N 3.751 123.999 120.200 0.081 0.000 2.418 317 E HA 0.038 4.388 4.350 -0.000 0.000 0.261 317 E C 0.272 176.905 176.600 0.054 0.000 1.070 317 E CA 0.069 56.506 56.400 0.060 0.000 0.931 317 E CB 0.960 30.687 29.700 0.045 0.000 0.954 317 E HN 0.749 nan 8.360 nan 0.000 0.439 318 N N 2.812 121.540 118.700 0.046 0.000 2.483 318 N HA 0.073 4.813 4.740 -0.000 0.000 0.271 318 N C 0.783 176.312 175.510 0.032 0.000 1.350 318 N CA 0.366 53.440 53.050 0.040 0.000 0.886 318 N CB -0.803 37.706 38.487 0.037 0.000 1.106 318 N HN 0.399 nan 8.380 nan 0.000 0.441 319 A N 0.514 123.351 122.820 0.027 0.000 3.325 319 A HA 0.008 4.328 4.320 -0.000 0.000 0.187 319 A C 1.761 179.358 177.584 0.021 0.000 1.800 319 A CA 1.325 53.375 52.037 0.023 0.000 0.766 319 A CB -1.285 17.727 19.000 0.020 0.000 1.206 319 A HN 0.733 nan 8.150 nan 0.000 0.449 320 N N -1.023 117.688 118.700 0.019 0.000 2.373 320 N HA 0.168 4.908 4.740 -0.000 0.000 0.181 320 N C 0.997 176.518 175.510 0.018 0.000 1.082 320 N CA 1.061 54.121 53.050 0.017 0.000 0.885 320 N CB -0.037 38.459 38.487 0.015 0.000 0.977 320 N HN 0.518 nan 8.380 nan 0.000 0.462 321 G N -0.921 107.891 108.800 0.020 0.000 2.873 321 G HA2 0.408 4.367 3.960 -0.000 0.000 0.170 321 G HA3 0.408 4.367 3.960 -0.000 0.000 0.170 321 G C 0.636 175.551 174.900 0.025 0.000 1.608 321 G CA 0.774 45.887 45.100 0.021 0.000 1.084 321 G HN 0.332 nan 8.290 nan 0.000 0.563 322 E N -2.378 117.839 120.200 0.028 0.000 2.608 322 E HA 0.429 4.779 4.350 -0.000 0.000 0.204 322 E C 0.880 177.506 176.600 0.043 0.000 0.884 322 E CA 0.205 56.624 56.400 0.032 0.000 1.533 322 E CB 0.037 29.754 29.700 0.028 0.000 1.559 322 E HN 0.575 nan 8.360 nan 0.000 0.864 323 V N 2.165 122.105 119.914 0.042 0.000 2.901 323 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 323 V C 0.619 176.754 176.094 0.069 0.000 1.326 323 V CA 1.688 64.019 62.300 0.052 0.000 1.395 323 V CB 0.337 32.186 31.823 0.043 0.000 0.849 323 V HN 0.684 nan 8.190 nan 0.000 0.504 324 T N 3.449 118.059 114.554 0.093 0.000 2.661 324 T HA 0.486 4.836 4.350 -0.000 0.000 0.305 324 T C -1.970 172.832 174.700 0.171 0.000 1.441 324 T CA -0.539 61.637 62.100 0.127 0.000 0.999 324 T CB 2.012 70.964 68.868 0.140 0.000 1.650 324 T HN 0.788 nan 8.240 nan 0.000 0.489 325 D N -0.073 120.452 120.400 0.207 0.000 2.610 325 D HA 0.721 5.361 4.640 -0.000 0.000 0.271 325 D C -1.177 175.306 176.300 0.305 0.000 1.174 325 D CA -0.178 53.912 54.000 0.150 0.000 0.949 325 D CB 1.783 42.621 40.800 0.063 0.000 1.430 325 D HN 0.645 nan 8.370 nan 0.000 0.467 326 F N -1.323 118.677 119.950 0.084 0.000 2.807 326 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 326 F C -2.076 173.824 175.800 0.167 0.000 1.162 326 F CA -1.323 56.755 58.000 0.129 0.000 0.910 326 F CB 0.954 40.035 39.000 0.134 0.000 1.314 326 F HN 0.216 nan 8.300 nan 0.000 0.454 327 L N 0.534 122.014 121.223 0.428 0.000 2.333 327 L HA 0.945 5.285 4.340 -0.000 0.000 0.263 327 L C -1.009 176.165 176.870 0.506 0.000 1.014 327 L CA -0.889 54.181 54.840 0.384 0.000 0.820 327 L CB 1.080 43.323 42.059 0.307 0.000 1.352 327 L HN 0.986 nan 8.230 nan 0.000 0.421 328 S N 1.424 117.436 115.700 0.520 0.000 2.543 328 S HA 0.848 5.318 4.470 -0.000 0.000 0.271 328 S C -1.634 173.271 174.600 0.508 0.000 1.148 328 S CA -0.450 58.006 58.200 0.427 0.000 0.914 328 S CB 1.040 64.593 63.200 0.589 0.000 1.096 328 S HN 0.764 nan 8.310 nan 0.000 0.471 329 F N 2.860 123.033 119.950 0.371 0.000 2.941 329 F HA 0.507 5.034 4.527 -0.000 0.000 0.359 329 F C -0.895 174.969 175.800 0.106 0.000 1.231 329 F CA -1.441 56.696 58.000 0.227 0.000 1.089 329 F CB -0.223 38.989 39.000 0.352 0.000 1.407 329 F HN 0.521 nan 8.300 nan 0.000 0.538 330 Y N 0.629 121.053 120.300 0.207 0.000 2.537 330 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 330 Y C 0.396 176.345 175.900 0.082 0.000 1.066 330 Y CA -1.059 57.051 58.100 0.017 0.000 1.357 330 Y CB -0.322 38.105 38.460 -0.056 0.000 1.175 330 Y HN 0.638 nan 8.280 nan 0.000 0.525 331 T N 6.218 120.858 114.554 0.143 0.000 2.932 331 T HA 0.218 4.568 4.350 -0.000 0.000 0.312 331 T C -0.056 174.450 174.700 -0.324 0.000 1.071 331 T CA -0.015 62.057 62.100 -0.047 0.000 1.128 331 T CB 0.286 69.211 68.868 0.095 0.000 0.984 331 T HN 0.829 nan 8.240 nan 0.000 0.549 332 L N 3.673 124.651 121.223 -0.408 0.000 2.338 332 L HA 0.260 4.600 4.340 -0.000 0.000 0.264 332 L C -2.723 173.818 176.870 -0.547 0.000 1.502 332 L CA -1.471 52.968 54.840 -0.667 0.000 0.751 332 L CB 1.378 43.045 42.059 -0.653 0.000 0.926 332 L HN 0.466 nan 8.230 nan 0.000 0.528 333 P HA 0.101 nan 4.420 nan 0.000 0.266 333 P C -0.681 176.342 177.300 -0.461 0.000 1.195 333 P CA 0.483 63.362 63.100 -0.369 0.000 0.768 333 P CB 0.902 32.453 31.700 -0.247 0.000 0.838 334 S N 1.173 116.595 115.700 -0.464 0.000 2.509 334 S HA 0.366 4.836 4.470 -0.000 0.000 0.297 334 S C -0.068 174.386 174.600 -0.243 0.000 1.118 334 S CA -0.592 57.316 58.200 -0.486 0.000 1.074 334 S CB 0.594 63.401 63.200 -0.656 0.000 1.038 334 S HN 0.370 nan 8.310 nan 0.000 0.498 335 T N 1.827 116.313 114.554 -0.113 0.000 2.856 335 T HA 0.389 4.739 4.350 -0.000 0.000 0.329 335 T C 0.254 174.945 174.700 -0.014 0.000 1.094 335 T CA 0.259 62.346 62.100 -0.021 0.000 1.112 335 T CB -0.103 68.802 68.868 0.062 0.000 1.009 335 T HN 0.773 nan 8.240 nan 0.000 0.550 336 I N 2.315 122.894 120.570 0.015 0.000 2.586 336 I HA 0.685 4.855 4.170 -0.000 0.000 0.288 336 I C -0.330 175.827 176.117 0.068 0.000 1.147 336 I CA -1.497 59.830 61.300 0.045 0.000 1.047 336 I CB 1.269 39.293 38.000 0.039 0.000 1.244 336 I HN 0.892 nan 8.210 nan 0.000 0.429 337 M N 4.507 124.152 119.600 0.074 0.000 2.167 337 M HA 0.674 5.154 4.480 -0.000 0.000 0.333 337 M C -0.818 175.517 176.300 0.058 0.000 1.030 337 M CA -0.448 54.891 55.300 0.064 0.000 0.963 337 M CB 1.297 33.931 32.600 0.056 0.000 1.589 337 M HN 0.741 nan 8.290 nan 0.000 0.431 342 H N 0.882 119.956 119.070 0.007 0.000 2.891 342 H HA 0.393 4.949 4.556 -0.000 0.000 0.250 342 H C -1.622 173.706 175.328 -0.001 0.000 1.407 342 H CA -0.738 55.313 56.048 0.004 0.000 1.255 342 H CB 0.594 30.361 29.762 0.008 0.000 1.811 342 H HN 0.421 nan 8.280 nan 0.000 0.444 343 K N 0.398 120.481 120.400 -0.529 0.000 2.090 343 K HA 0.431 4.750 4.320 -0.000 0.000 0.250 343 K C 0.975 177.465 176.600 -0.183 0.000 1.004 343 K CA 0.073 56.175 56.287 -0.307 0.000 0.919 343 K CB 0.883 33.181 32.500 -0.337 0.000 1.045 343 K HN 0.640 nan 8.250 nan 0.000 0.471 344 S N 1.347 116.988 115.700 -0.099 0.000 2.404 344 S HA -0.048 4.422 4.470 -0.000 0.000 0.191 344 S C 0.196 174.745 174.600 -0.086 0.000 1.254 344 S CA 0.334 58.496 58.200 -0.062 0.000 1.821 344 S CB -0.256 62.903 63.200 -0.068 0.000 0.822 344 S HN 0.539 nan 8.310 nan 0.000 0.370 345 L N 0.135 121.284 121.223 -0.123 0.000 3.188 345 L HA 0.363 4.702 4.340 -0.000 0.000 0.220 345 L C -0.553 176.211 176.870 -0.178 0.000 1.002 345 L CA -0.259 54.480 54.840 -0.167 0.000 1.228 345 L CB -0.002 41.904 42.059 -0.255 0.000 1.540 345 L HN 0.632 nan 8.230 nan 0.000 0.655 346 K N 2.482 122.826 120.400 -0.094 0.000 2.361 346 K HA 0.681 5.001 4.320 -0.000 0.000 0.283 346 K C 0.381 176.847 176.600 -0.225 0.000 1.078 346 K CA 0.655 56.920 56.287 -0.035 0.000 1.041 346 K CB 0.422 33.060 32.500 0.230 0.000 0.932 346 K HN 0.675 nan 8.250 nan 0.000 0.462 347 A N 1.313 123.918 122.820 -0.358 0.000 2.287 347 A HA 0.769 5.089 4.320 -0.000 0.000 0.273 347 A C 0.833 177.911 177.584 -0.842 0.000 1.091 347 A CA 0.095 51.870 52.037 -0.438 0.000 0.817 347 A CB 0.870 19.792 19.000 -0.131 0.000 1.069 347 A HN 1.882 nan 8.150 nan 0.000 0.492 348 A N 0.349 122.744 122.820 -0.708 0.000 3.106 348 A HA 0.524 4.844 4.320 -0.000 0.000 0.227 348 A C -0.664 176.615 177.584 -0.509 0.000 0.920 348 A CA -0.498 51.087 52.037 -0.754 0.000 1.088 348 A CB -0.443 18.053 19.000 -0.838 0.000 1.233 348 A HN 0.600 nan 8.150 nan 0.000 0.503 349 Y N 1.218 121.166 120.300 -0.587 0.000 2.861 349 Y HA 0.135 4.685 4.550 -0.000 0.000 0.344 349 Y C 1.480 176.943 175.900 -0.728 0.000 1.272 349 Y CA 1.237 58.928 58.100 -0.681 0.000 1.502 349 Y CB 0.439 38.455 38.460 -0.740 0.000 1.333 349 Y HN 0.537 nan 8.280 nan 0.000 0.634 350 S N 2.275 117.671 115.700 -0.508 0.000 2.508 350 S HA 0.445 4.915 4.470 -0.000 0.000 0.284 350 S C -0.022 174.680 174.600 0.169 0.000 1.192 350 S CA -0.768 57.329 58.200 -0.172 0.000 1.070 350 S CB 0.968 64.061 63.200 -0.178 0.000 1.004 350 S HN 0.562 nan 8.310 nan 0.000 0.493 351 F N 2.308 122.407 119.950 0.248 0.000 2.384 351 F HA 0.509 5.036 4.527 -0.000 0.000 0.244 351 F C -0.191 175.867 175.800 0.430 0.000 1.105 351 F CA -0.561 57.744 58.000 0.507 0.000 1.005 351 F CB -0.197 39.168 39.000 0.608 0.000 1.097 351 F HN 0.706 nan 8.300 nan 0.000 0.619 352 Y N -0.277 120.195 120.300 0.287 0.000 2.633 352 Y HA 0.427 4.977 4.550 -0.000 0.000 0.339 352 Y C -0.751 175.279 175.900 0.216 0.000 1.045 352 Y CA -1.331 56.867 58.100 0.164 0.000 1.098 352 Y CB 1.600 40.177 38.460 0.195 0.000 1.296 352 Y HN 0.009 nan 8.280 nan 0.000 0.494 353 N N 0.851 119.665 118.700 0.189 0.000 2.572 353 N HA 0.297 5.037 4.740 -0.000 0.000 0.287 353 N C -2.024 173.290 175.510 -0.326 0.000 1.136 353 N CA -0.300 52.730 53.050 -0.034 0.000 0.900 353 N CB 2.443 40.940 38.487 0.016 0.000 1.484 353 N HN 0.245 nan 8.380 nan 0.000 0.526 354 V N 3.939 123.406 119.914 -0.746 0.000 2.325 354 V HA 0.236 4.356 4.120 -0.000 0.000 0.280 354 V C -0.224 175.544 176.094 -0.543 0.000 1.016 354 V CA -0.734 60.942 62.300 -1.040 0.000 0.818 354 V CB 0.670 31.744 31.823 -1.247 0.000 1.019 354 V HN 0.623 nan 8.190 nan 0.000 0.434 355 H N 2.097 120.964 119.070 -0.339 0.000 2.473 355 H HA 0.556 5.112 4.556 -0.000 0.000 0.327 355 H C 0.416 175.751 175.328 0.012 0.000 1.105 355 H CA -0.627 55.353 56.048 -0.113 0.000 1.280 355 H CB 1.047 30.786 29.762 -0.038 0.000 1.450 355 H HN 0.587 nan 8.280 nan 0.000 0.492 375 T N 1.900 116.519 114.554 0.108 0.000 2.905 375 T HA 0.417 4.767 4.350 -0.000 0.000 0.299 375 T C -2.390 172.437 174.700 0.211 0.000 1.024 375 T CA -0.230 61.943 62.100 0.122 0.000 1.151 375 T CB 0.239 69.158 68.868 0.084 0.000 0.987 375 T HN 0.309 nan 8.240 nan 0.000 0.535 376 P HA 0.041 nan 4.420 nan 0.000 0.261 376 P C 0.924 178.168 177.300 -0.092 0.000 1.173 376 P CA -0.079 63.057 63.100 0.060 0.000 0.760 376 P CB 0.206 31.918 31.700 0.021 0.000 0.783 377 L N 2.010 122.991 121.223 -0.403 0.000 2.629 377 L HA 0.176 4.516 4.340 -0.000 0.000 0.230 377 L C 1.298 177.950 176.870 -0.362 0.000 1.151 377 L CA 0.240 54.764 54.840 -0.526 0.000 0.924 377 L CB -0.506 40.927 42.059 -1.042 0.000 1.137 377 L HN 0.185 nan 8.230 nan 0.000 0.457 378 L N 1.464 122.566 121.223 -0.202 0.000 2.450 378 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 378 L C 1.904 178.686 176.870 -0.145 0.000 1.149 378 L CA 1.763 56.531 54.840 -0.120 0.000 0.816 378 L CB -0.635 41.404 42.059 -0.033 0.000 0.932 378 L HN 0.647 nan 8.230 nan 0.000 0.449 379 D N -1.815 118.492 120.400 -0.155 0.000 2.422 379 D HA -0.116 4.524 4.640 -0.000 0.000 0.218 379 D C 2.020 178.224 176.300 -0.160 0.000 1.047 379 D CA 0.231 54.155 54.000 -0.126 0.000 0.885 379 D CB -0.587 40.168 40.800 -0.075 0.000 1.035 379 D HN 0.436 nan 8.370 nan 0.000 0.502 380 L N -0.114 120.994 121.223 -0.192 0.000 2.275 380 L HA -0.065 4.275 4.340 -0.000 0.000 0.215 380 L C 2.028 178.749 176.870 -0.248 0.000 1.119 380 L CA 0.846 55.582 54.840 -0.173 0.000 0.790 380 L CB -0.056 41.901 42.059 -0.169 0.000 0.919 380 L HN -0.099 nan 8.230 nan 0.000 0.443 381 M N -1.721 117.631 119.600 -0.414 0.000 2.394 381 M HA -0.050 4.430 4.480 -0.000 0.000 0.266 381 M C 2.458 178.524 176.300 -0.390 0.000 1.098 381 M CA 1.107 56.067 55.300 -0.567 0.000 1.149 381 M CB -0.740 31.067 32.600 -1.322 0.000 1.369 381 M HN 0.242 nan 8.290 nan 0.000 0.450 382 S N 0.682 116.224 115.700 -0.264 0.000 2.345 382 S HA -0.143 4.327 4.470 -0.000 0.000 0.219 382 S C 1.536 176.016 174.600 -0.199 0.000 1.031 382 S CA 1.306 59.405 58.200 -0.169 0.000 0.984 382 S CB -0.180 62.961 63.200 -0.098 0.000 0.874 382 S HN 0.377 nan 8.310 nan 0.000 0.451 383 D N 1.595 121.890 120.400 -0.174 0.000 2.149 383 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 383 D C 2.193 178.356 176.300 -0.228 0.000 1.001 383 D CA 1.431 55.334 54.000 -0.162 0.000 0.849 383 D CB -0.536 40.194 40.800 -0.118 0.000 0.939 383 D HN 0.529 nan 8.370 nan 0.000 0.449 384 A N 1.209 123.861 122.820 -0.281 0.000 1.903 384 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 384 A C 2.482 179.697 177.584 -0.615 0.000 1.191 384 A CA 1.398 53.196 52.037 -0.400 0.000 0.638 384 A CB -0.971 17.693 19.000 -0.560 0.000 0.823 384 A HN 0.254 nan 8.150 nan 0.000 0.451 385 L N -0.589 120.269 121.223 -0.609 0.000 2.083 385 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 385 L C 2.364 179.078 176.870 -0.259 0.000 1.083 385 L CA 1.019 55.592 54.840 -0.445 0.000 0.752 385 L CB -0.619 41.288 42.059 -0.252 0.000 0.899 385 L HN 0.249 nan 8.230 nan 0.000 0.433 386 V N -0.468 119.314 119.914 -0.220 0.000 2.667 386 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 386 V C 2.346 178.336 176.094 -0.174 0.000 1.065 386 V CA 0.966 63.172 62.300 -0.157 0.000 1.083 386 V CB -0.186 31.559 31.823 -0.129 0.000 0.692 386 V HN 0.293 nan 8.190 nan 0.000 0.468 387 L N 0.135 121.220 121.223 -0.230 0.000 2.034 387 L HA 0.039 4.378 4.340 -0.000 0.000 0.203 387 L C 2.797 179.557 176.870 -0.183 0.000 1.074 387 L CA 2.171 56.876 54.840 -0.225 0.000 0.748 387 L CB -1.701 40.196 42.059 -0.271 0.000 0.905 387 L HN 0.348 nan 8.230 nan 0.000 0.439 388 A N 0.285 122.938 122.820 -0.279 0.000 1.927 388 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 388 A C 2.340 179.908 177.584 -0.027 0.000 1.185 388 A CA 2.404 54.387 52.037 -0.091 0.000 0.639 388 A CB -0.431 18.520 19.000 -0.082 0.000 0.820 388 A HN 0.325 nan 8.150 nan 0.000 0.451 389 K N -0.290 120.066 120.400 -0.073 0.000 2.007 389 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 389 K C 2.033 178.575 176.600 -0.096 0.000 1.047 389 K CA 1.754 58.010 56.287 -0.052 0.000 0.937 389 K CB -0.518 31.950 32.500 -0.053 0.000 0.718 389 K HN 0.379 nan 8.250 nan 0.000 0.438 390 M N 0.832 120.366 119.600 -0.110 0.000 2.260 390 M HA -0.173 4.306 4.480 -0.000 0.000 0.261 390 M C 0.662 176.884 176.300 -0.130 0.000 1.066 390 M CA 1.866 57.104 55.300 -0.103 0.000 1.082 390 M CB -0.435 32.105 32.600 -0.099 0.000 1.388 390 M HN 0.118 nan 8.290 nan 0.000 0.419 391 K N 0.226 120.503 120.400 -0.205 0.000 2.404 391 K HA 0.229 4.549 4.320 -0.000 0.000 0.194 391 K C 0.494 176.847 176.600 -0.412 0.000 1.023 391 K CA 0.474 56.576 56.287 -0.307 0.000 1.094 391 K CB -0.145 32.111 32.500 -0.407 0.000 0.841 391 K HN 0.659 nan 8.250 nan 0.000 0.523 392 G N 1.838 110.475 108.800 -0.272 0.000 2.401 392 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.283 392 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.283 392 G C -0.385 174.446 174.900 -0.116 0.000 1.117 392 G CA -0.393 44.602 45.100 -0.176 0.000 1.051 392 G HN 0.244 nan 8.290 nan 0.000 0.510 393 F N -0.813 119.105 119.950 -0.054 0.000 2.556 393 F HA 0.471 4.998 4.527 -0.000 0.000 0.327 393 F C 0.842 176.599 175.800 -0.072 0.000 1.059 393 F CA -1.254 56.707 58.000 -0.065 0.000 0.953 393 F CB 1.842 40.795 39.000 -0.077 0.000 1.227 393 F HN 0.053 nan 8.300 nan 0.000 0.478 394 D N 0.613 121.090 120.400 0.128 0.000 2.392 394 D HA 0.167 4.807 4.640 -0.000 0.000 0.206 394 D C -0.555 175.733 176.300 -0.021 0.000 1.046 394 D CA 0.665 54.673 54.000 0.014 0.000 0.865 394 D CB 1.511 42.288 40.800 -0.037 0.000 0.969 394 D HN 0.084 nan 8.370 nan 0.000 0.509 395 V N 0.244 120.127 119.914 -0.051 0.000 3.036 395 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 395 V C -2.126 173.923 176.094 -0.075 0.000 1.497 395 V CA -1.040 61.239 62.300 -0.035 0.000 0.982 395 V CB 2.082 33.921 31.823 0.026 0.000 1.171 395 V HN -0.096 nan 8.190 nan 0.000 0.444 396 F N 5.788 125.622 119.950 -0.194 0.000 2.385 396 F HA 0.587 5.114 4.527 -0.000 0.000 0.360 396 F C 0.271 175.960 175.800 -0.185 0.000 1.122 396 F CA -0.233 57.638 58.000 -0.216 0.000 1.090 396 F CB 1.059 39.979 39.000 -0.133 0.000 1.150 396 F HN 0.598 nan 8.300 nan 0.000 0.472 397 N N 5.141 123.433 118.700 -0.680 0.000 2.457 397 N HA 0.628 5.368 4.740 -0.000 0.000 0.250 397 N C -1.160 174.047 175.510 -0.506 0.000 0.982 397 N CA -0.615 52.048 53.050 -0.645 0.000 0.941 397 N CB 1.374 39.226 38.487 -1.058 0.000 1.120 397 N HN 0.584 nan 8.380 nan 0.000 0.505 398 A N 2.438 125.208 122.820 -0.084 0.000 2.331 398 A HA 0.577 4.897 4.320 -0.000 0.000 0.320 398 A C -0.301 177.348 177.584 0.108 0.000 1.138 398 A CA -0.499 51.554 52.037 0.026 0.000 0.790 398 A CB 0.792 19.927 19.000 0.225 0.000 1.206 398 A HN 0.469 nan 8.150 nan 0.000 0.470 399 L N 0.784 122.058 121.223 0.085 0.000 2.657 399 L HA 0.496 4.836 4.340 -0.000 0.000 0.152 399 L C 0.377 177.260 176.870 0.021 0.000 1.773 399 L CA 0.280 55.199 54.840 0.132 0.000 3.024 399 L CB -0.050 42.096 42.059 0.144 0.000 3.023 399 L HN 0.616 nan 8.230 nan 0.000 0.780 400 D N -0.379 120.010 120.400 -0.019 0.000 2.433 400 D HA 0.694 5.334 4.640 -0.000 0.000 0.236 400 D C -1.248 174.938 176.300 -0.190 0.000 1.026 400 D CA -0.197 53.734 54.000 -0.115 0.000 0.884 400 D CB 2.467 43.217 40.800 -0.084 0.000 1.384 400 D HN 0.299 nan 8.370 nan 0.000 0.477 401 L N 0.828 121.930 121.223 -0.201 0.000 4.439 401 L HA 0.130 4.470 4.340 -0.000 0.000 0.261 401 L C 1.497 178.296 176.870 -0.119 0.000 1.052 401 L CA -0.241 54.437 54.840 -0.270 0.000 1.191 401 L CB 0.332 42.183 42.059 -0.347 0.000 1.969 401 L HN 0.530 nan 8.230 nan 0.000 0.580 402 M N 1.952 121.519 119.600 -0.054 0.000 2.252 402 M HA -0.276 4.204 4.480 -0.000 0.000 0.246 402 M C 1.167 177.502 176.300 0.059 0.000 1.064 402 M CA 3.062 58.410 55.300 0.080 0.000 1.053 402 M CB -1.439 31.351 32.600 0.318 0.000 1.341 402 M HN 0.762 nan 8.290 nan 0.000 0.404 403 E N -0.618 119.713 120.200 0.218 0.000 2.437 403 E HA 0.083 4.433 4.350 -0.000 0.000 0.189 403 E C 1.180 177.843 176.600 0.105 0.000 1.054 403 E CA 0.570 57.081 56.400 0.185 0.000 0.874 403 E CB -0.765 29.118 29.700 0.306 0.000 1.011 403 E HN 0.873 nan 8.360 nan 0.000 0.474 404 N N 2.335 121.037 118.700 0.004 0.000 2.058 404 N HA -0.179 4.560 4.740 -0.000 0.000 0.191 404 N C 2.097 177.126 175.510 -0.803 0.000 1.037 404 N CA 2.623 55.480 53.050 -0.321 0.000 0.848 404 N CB -0.647 37.695 38.487 -0.242 0.000 1.021 404 N HN 0.397 nan 8.380 nan 0.000 0.422 405 K N 0.431 120.528 120.400 -0.505 0.000 2.366 405 K HA -0.167 4.153 4.320 -0.000 0.000 0.202 405 K C 2.085 178.371 176.600 -0.523 0.000 1.045 405 K CA 1.981 57.955 56.287 -0.522 0.000 0.934 405 K CB -1.651 30.679 32.500 -0.284 0.000 0.746 405 K HN 0.353 nan 8.250 nan 0.000 0.470 406 T N 0.442 114.737 114.554 -0.432 0.000 2.613 406 T HA 0.037 4.387 4.350 -0.000 0.000 0.248 406 T C 1.724 176.193 174.700 -0.384 0.000 1.107 406 T CA 1.490 63.418 62.100 -0.287 0.000 1.238 406 T CB -0.549 68.270 68.868 -0.082 0.000 0.899 406 T HN 0.759 nan 8.240 nan 0.000 0.400 407 F N 1.895 121.694 119.950 -0.252 0.000 2.373 407 F HA 0.059 4.586 4.527 -0.000 0.000 0.300 407 F C 1.668 177.218 175.800 -0.416 0.000 1.080 407 F CA 0.387 58.225 58.000 -0.270 0.000 1.417 407 F CB -1.379 37.474 39.000 -0.245 0.000 1.070 407 F HN 0.069 nan 8.300 nan 0.000 0.546 408 L N 0.879 121.228 121.223 -1.456 0.000 1.915 408 L HA -0.241 4.099 4.340 -0.000 0.000 0.225 408 L C 2.742 179.186 176.870 -0.709 0.000 1.084 408 L CA 2.145 56.105 54.840 -1.467 0.000 0.788 408 L CB -0.963 40.103 42.059 -1.655 0.000 0.892 408 L HN 0.145 nan 8.230 nan 0.000 0.434 409 E N 0.420 120.261 120.200 -0.598 0.000 2.160 409 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 409 E C 1.608 178.172 176.600 -0.060 0.000 0.991 409 E CA 1.257 57.541 56.400 -0.193 0.000 0.810 409 E CB -0.190 29.416 29.700 -0.158 0.000 0.742 409 E HN 0.538 nan 8.360 nan 0.000 0.466 410 K N 0.568 120.897 120.400 -0.118 0.000 2.668 410 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 410 K C 0.073 176.687 176.600 0.024 0.000 1.016 410 K CA 0.164 56.428 56.287 -0.038 0.000 1.131 410 K CB 0.105 32.575 32.500 -0.051 0.000 0.891 410 K HN -0.060 nan 8.250 nan 0.000 0.499 411 L N 0.306 121.580 121.223 0.085 0.000 2.568 411 L HA 0.266 4.606 4.340 -0.000 0.000 0.257 411 L C -1.300 175.803 176.870 0.389 0.000 1.024 411 L CA -0.761 54.217 54.840 0.230 0.000 0.854 411 L CB 2.096 44.349 42.059 0.324 0.000 1.460 411 L HN -0.166 nan 8.230 nan 0.000 0.409 412 K N 2.482 123.080 120.400 0.330 0.000 2.597 412 K HA 0.220 4.540 4.320 -0.000 0.000 0.228 412 K C -1.371 175.408 176.600 0.298 0.000 1.138 412 K CA 0.816 57.264 56.287 0.267 0.000 1.185 412 K CB -1.265 31.338 32.500 0.173 0.000 1.195 412 K HN 0.207 nan 8.250 nan 0.000 0.237 413 F N -0.947 119.155 119.950 0.252 0.000 2.540 413 F HA 0.611 5.138 4.527 -0.000 0.000 0.317 413 F C 1.240 177.377 175.800 0.562 0.000 1.104 413 F CA -0.838 57.395 58.000 0.389 0.000 0.913 413 F CB 2.452 41.629 39.000 0.295 0.000 1.170 413 F HN 0.240 nan 8.300 nan 0.000 0.450 414 G N 2.138 111.297 108.800 0.598 0.000 3.410 414 G HA2 0.172 4.132 3.960 -0.000 0.000 0.127 414 G HA3 0.172 4.132 3.960 -0.000 0.000 0.127 414 G C 0.073 174.890 174.900 -0.139 0.000 1.332 414 G CA -0.478 44.781 45.100 0.265 0.000 1.156 414 G HN 0.443 nan 8.290 nan 0.000 0.591 415 I N 2.342 122.877 120.570 -0.059 0.000 3.087 415 I HA 0.220 4.390 4.170 -0.000 0.000 0.318 415 I C 0.931 176.948 176.117 -0.167 0.000 1.209 415 I CA 1.457 62.687 61.300 -0.117 0.000 1.460 415 I CB 0.387 38.299 38.000 -0.146 0.000 1.306 415 I HN 0.359 nan 8.210 nan 0.000 0.560 416 G N 4.662 113.356 108.800 -0.177 0.000 3.703 416 G HA2 0.160 4.120 3.960 -0.000 0.000 0.311 416 G HA3 0.160 4.120 3.960 -0.000 0.000 0.311 416 G C 0.383 175.264 174.900 -0.032 0.000 1.430 416 G CA -0.395 44.598 45.100 -0.179 0.000 0.785 416 G HN 0.695 nan 8.290 nan 0.000 0.491 417 D N 1.269 121.728 120.400 0.098 0.000 2.248 417 D HA -0.178 4.462 4.640 -0.000 0.000 0.189 417 D C 1.619 177.981 176.300 0.104 0.000 1.011 417 D CA 2.443 56.544 54.000 0.169 0.000 0.868 417 D CB 0.435 41.464 40.800 0.381 0.000 0.931 417 D HN 0.580 nan 8.370 nan 0.000 0.449 418 G N -0.645 108.211 108.800 0.094 0.000 3.321 418 G HA2 0.361 4.321 3.960 -0.000 0.000 0.169 418 G HA3 0.361 4.321 3.960 -0.000 0.000 0.169 418 G C -1.302 173.622 174.900 0.040 0.000 1.153 418 G CA -0.142 44.997 45.100 0.065 0.000 1.007 418 G HN 0.282 nan 8.290 nan 0.000 0.668 419 N N -0.701 118.037 118.700 0.063 0.000 2.827 419 N HA 0.300 5.040 4.740 -0.000 0.000 0.248 419 N C -2.058 173.505 175.510 0.088 0.000 1.074 419 N CA -0.524 52.565 53.050 0.065 0.000 1.042 419 N CB 1.994 40.507 38.487 0.044 0.000 1.684 419 N HN 0.633 nan 8.380 nan 0.000 0.542 420 L N 0.713 122.005 121.223 0.114 0.000 2.325 420 L HA 0.712 5.052 4.340 -0.000 0.000 0.279 420 L C 0.302 177.261 176.870 0.147 0.000 1.054 420 L CA 0.224 55.136 54.840 0.120 0.000 0.804 420 L CB 1.064 43.205 42.059 0.136 0.000 1.200 420 L HN 0.868 nan 8.230 nan 0.000 0.436 421 Q N 3.139 123.008 119.800 0.116 0.000 2.377 421 Q HA 0.577 4.917 4.340 -0.000 0.000 0.271 421 Q C -1.753 174.201 176.000 -0.076 0.000 1.077 421 Q CA -0.515 55.322 55.803 0.057 0.000 0.820 421 Q CB 1.438 30.168 28.738 -0.014 0.000 1.347 421 Q HN 0.613 nan 8.270 nan 0.000 0.444 422 Y N 0.358 120.410 120.300 -0.414 0.000 2.387 422 Y HA 0.768 5.318 4.550 -0.000 0.000 0.330 422 Y C -0.611 174.871 175.900 -0.696 0.000 1.133 422 Y CA -1.125 56.759 58.100 -0.359 0.000 1.152 422 Y CB 1.727 40.057 38.460 -0.216 0.000 1.215 422 Y HN 0.760 nan 8.280 nan 0.000 0.466 423 Y N 0.644 120.832 120.300 -0.187 0.000 2.644 423 Y HA 0.692 5.242 4.550 -0.000 0.000 0.338 423 Y C -1.187 174.633 175.900 -0.134 0.000 1.119 423 Y CA -1.372 56.609 58.100 -0.199 0.000 1.060 423 Y CB 1.654 39.891 38.460 -0.372 0.000 1.294 423 Y HN 0.282 nan 8.280 nan 0.000 0.472 424 L N 1.171 122.510 121.223 0.193 0.000 2.406 424 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 424 L C -0.184 176.895 176.870 0.349 0.000 0.980 424 L CA -0.713 54.274 54.840 0.245 0.000 0.831 424 L CB 1.704 43.907 42.059 0.240 0.000 1.253 424 L HN 0.727 nan 8.230 nan 0.000 0.406 425 Y N 3.212 123.666 120.300 0.258 0.000 2.084 425 Y HA -0.090 4.460 4.550 -0.000 0.000 0.279 425 Y C 1.223 177.255 175.900 0.220 0.000 1.119 425 Y CA 1.795 60.047 58.100 0.254 0.000 1.101 425 Y CB 0.206 38.819 38.460 0.255 0.000 0.989 425 Y HN 0.591 nan 8.280 nan 0.000 0.484 426 N N -0.960 117.858 118.700 0.197 0.000 2.328 426 N HA 0.021 4.761 4.740 -0.000 0.000 0.247 426 N C -0.980 174.640 175.510 0.183 0.000 1.165 426 N CA -0.260 52.829 53.050 0.066 0.000 0.873 426 N CB 0.280 38.828 38.487 0.102 0.000 1.125 426 N HN 0.217 nan 8.380 nan 0.000 0.513 427 W N 1.968 123.299 121.300 0.052 0.000 2.736 427 W HA 0.487 5.147 4.660 -0.000 0.000 0.335 427 W C -1.201 175.332 176.519 0.024 0.000 1.059 427 W CA -0.488 56.880 57.345 0.038 0.000 1.226 427 W CB 1.147 30.647 29.460 0.067 0.000 1.416 427 W HN -0.283 nan 8.180 nan 0.000 0.505 428 K N 3.844 124.062 120.400 -0.303 0.000 2.274 428 K HA 0.839 5.159 4.320 -0.000 0.000 0.262 428 K C -0.758 175.822 176.600 -0.033 0.000 0.961 428 K CA 0.061 56.282 56.287 -0.110 0.000 0.833 428 K CB 0.513 32.896 32.500 -0.196 0.000 1.102 428 K HN 0.883 nan 8.250 nan 0.000 0.436 429 C N -0.320 119.086 119.300 0.178 0.000 3.275 429 C HA 0.746 5.206 4.460 -0.000 0.000 0.345 429 C C -2.667 172.442 174.990 0.199 0.000 1.257 429 C CA -1.638 57.524 59.018 0.239 0.000 1.203 429 C CB -0.027 28.026 27.740 0.522 0.000 1.492 429 C HN 0.820 nan 8.230 nan 0.000 0.484 430 P HA 0.396 nan 4.420 nan 0.000 0.271 430 P C 0.074 177.433 177.300 0.099 0.000 1.238 430 P CA 0.116 63.296 63.100 0.134 0.000 0.794 430 P CB 0.469 32.260 31.700 0.151 0.000 0.959 431 S N -1.063 114.659 115.700 0.037 0.000 2.747 431 S HA 0.909 5.379 4.470 -0.000 0.000 0.300 431 S C -0.118 174.435 174.600 -0.079 0.000 1.121 431 S CA -0.579 57.612 58.200 -0.015 0.000 0.995 431 S CB 1.231 64.416 63.200 -0.025 0.000 1.113 431 S HN 0.639 nan 8.310 nan 0.000 0.547 432 M N -0.108 119.414 119.600 -0.129 0.000 2.813 432 M HA 0.859 5.339 4.480 -0.000 0.000 0.270 432 M C 0.175 176.381 176.300 -0.156 0.000 1.267 432 M CA -0.566 54.613 55.300 -0.202 0.000 0.822 432 M CB 0.515 32.878 32.600 -0.396 0.000 1.671 432 M HN 1.377 nan 8.290 nan 0.000 0.468 448 E N 0.870 121.022 120.200 -0.080 0.000 2.333 448 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 448 E C 1.581 178.219 176.600 0.063 0.000 1.010 448 E CA 2.177 58.566 56.400 -0.018 0.000 0.841 448 E CB -0.755 28.942 29.700 -0.005 0.000 0.757 448 E HN 0.672 nan 8.360 nan 0.000 0.508 449 K N -1.070 119.328 120.400 -0.002 0.000 2.335 449 K HA 0.241 4.561 4.320 -0.000 0.000 0.195 449 K C 0.616 177.236 176.600 0.033 0.000 1.058 449 K CA 0.094 56.451 56.287 0.116 0.000 0.988 449 K CB 0.677 33.111 32.500 -0.110 0.000 0.880 449 K HN 0.244 nan 8.250 nan 0.000 0.513 450 V N 1.434 121.235 119.914 -0.189 0.000 2.540 450 V HA 0.108 4.228 4.120 -0.000 0.000 0.297 450 V C 1.348 177.146 176.094 -0.494 0.000 1.024 450 V CA 0.761 62.858 62.300 -0.339 0.000 1.105 450 V CB 0.840 32.337 31.823 -0.542 0.000 0.938 450 V HN 0.501 nan 8.190 nan 0.000 0.482 451 G N 4.542 113.097 108.800 -0.409 0.000 2.798 451 G HA2 0.188 4.148 3.960 -0.000 0.000 0.200 451 G HA3 0.188 4.148 3.960 -0.000 0.000 0.200 451 G C 0.553 175.269 174.900 -0.308 0.000 1.092 451 G CA -0.359 44.416 45.100 -0.541 0.000 0.800 451 G HN 0.585 nan 8.290 nan 0.000 0.566 452 I N 2.758 123.260 120.570 -0.113 0.000 2.769 452 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 452 I C 0.093 176.228 176.117 0.030 0.000 1.173 452 I CA 0.084 61.404 61.300 0.033 0.000 1.389 452 I CB 1.122 39.203 38.000 0.136 0.000 1.404 452 I HN -0.170 nan 8.210 nan 0.000 0.544 453 V N 8.397 128.257 119.914 -0.091 0.000 2.525 453 V HA 0.067 4.187 4.120 -0.000 0.000 0.326 453 V C 0.763 176.956 176.094 0.166 0.000 1.477 453 V CA -0.282 61.992 62.300 -0.044 0.000 1.579 453 V CB 0.058 31.627 31.823 -0.424 0.000 1.489 453 V HN 0.597 nan 8.190 nan 0.000 0.541 454 L N 2.696 124.010 121.223 0.152 0.000 2.530 454 L HA 0.125 4.465 4.340 -0.000 0.000 0.247 454 L C 0.729 177.612 176.870 0.022 0.000 1.416 454 L CA 0.333 55.193 54.840 0.032 0.000 1.202 454 L CB -0.811 41.233 42.059 -0.026 0.000 1.415 454 L HN 0.682 nan 8.230 nan 0.000 0.443 455 Q N 0.000 119.861 119.800 0.101 0.000 2.315 455 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 455 Q CA 0.000 55.862 55.803 0.099 0.000 1.022 455 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 455 Q HN 0.000 nan 8.270 nan 0.000 0.481