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 2b4c_1_G DATA FIRST_RESID 84 DATA SEQUENCE VVLENVTEHF NMWKNDMVEQ MQEDIISLWD QSLKPcVKLT PLcVGAGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XScDTSVITQ AcPKISFEPI PIHYcAPAGF AILKcNDKTF DATA SEQUENCE NGKGPcKNVS TVQcTHGIRP VVSTQLLLNG SLAEEEVVIR SDNFTNNAKT DATA SEQUENCE IIVQLKESVE INcTRPNQNT RKSIHIXXGP GRAFYTTGII GDIRQAHcNI DATA SEQUENCE SRAKWNDTLK QIVIKLREQF ENXKTIVFNH SSGGDPEIVM HSFNcGGEFF DATA SEQUENCE YcNSAQLFNS TWNNXXXNTE GSNNTEGXNT ITLPcRIKQI INMWQEVGKA DATA SEQUENCE MYAPPIRGQI RcSSNITGLL LTRDGGINEN GTEIFRPGGG DMRDNWRSEL DATA SEQUENCE YKYKVVKIE 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 84 V HA 0.000 nan 4.120 nan 0.000 0.244 84 V C 0.000 176.092 176.094 -0.003 0.000 1.182 84 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 84 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 85 V N 4.168 124.081 119.914 -0.002 0.000 2.953 85 V HA 0.694 4.814 4.120 0.000 0.000 0.304 85 V C -0.521 175.571 176.094 -0.003 0.000 1.073 85 V CA -0.062 62.237 62.300 -0.002 0.000 1.064 85 V CB 1.798 33.620 31.823 -0.001 0.000 1.047 85 V HN 0.591 nan 8.190 nan 0.000 0.478 86 L N 5.465 126.686 121.223 -0.004 0.000 2.490 86 L HA 0.491 4.831 4.340 0.000 0.000 0.256 86 L C -0.313 176.554 176.870 -0.004 0.000 1.089 86 L CA 0.023 54.860 54.840 -0.005 0.000 0.916 86 L CB 1.351 43.406 42.059 -0.007 0.000 1.188 86 L HN 0.652 nan 8.230 nan 0.000 0.476 87 E N 1.058 121.256 120.200 -0.003 0.000 2.289 87 E HA 0.218 4.568 4.350 0.000 0.000 0.278 87 E C 0.028 176.626 176.600 -0.002 0.000 1.032 87 E CA -0.292 56.107 56.400 -0.001 0.000 0.854 87 E CB 0.863 30.564 29.700 0.001 0.000 1.046 87 E HN 0.314 nan 8.360 nan 0.000 0.409 88 N N 3.469 122.169 118.700 -0.001 0.000 2.918 88 N HA 0.199 4.939 4.740 0.000 0.000 0.247 88 N C -1.680 173.833 175.510 0.005 0.000 1.117 88 N CA -0.283 52.767 53.050 0.001 0.000 1.005 88 N CB 0.555 39.043 38.487 0.001 0.000 1.297 88 N HN 0.251 nan 8.380 nan 0.000 0.513 89 V N 1.431 121.349 119.914 0.006 0.000 3.147 89 V HA 0.492 4.612 4.120 0.000 0.000 0.306 89 V C -0.555 175.553 176.094 0.024 0.000 1.209 89 V CA -0.837 61.469 62.300 0.011 0.000 1.023 89 V CB 2.066 33.889 31.823 0.001 0.000 1.059 89 V HN 0.472 nan 8.190 nan 0.000 0.435 90 T N 3.790 118.371 114.554 0.044 0.000 2.848 90 T HA 0.236 4.586 4.350 0.000 0.000 0.283 90 T C -0.091 174.685 174.700 0.126 0.000 0.919 90 T CA -0.172 61.986 62.100 0.095 0.000 1.071 90 T CB -0.442 68.510 68.868 0.141 0.000 0.912 90 T HN 0.688 nan 8.240 nan 0.000 0.570 91 E N 4.866 125.135 120.200 0.115 0.000 2.217 91 E HA 0.115 4.465 4.350 0.000 0.000 0.279 91 E C 0.193 176.993 176.600 0.334 0.000 1.068 91 E CA -0.029 56.459 56.400 0.147 0.000 0.882 91 E CB 0.481 30.222 29.700 0.068 0.000 1.039 91 E HN 0.753 nan 8.360 nan 0.000 0.418 92 H N 2.021 121.216 119.070 0.208 0.000 2.551 92 H HA 0.317 4.873 4.556 0.000 0.000 0.358 92 H C -0.556 175.061 175.328 0.482 0.000 1.151 92 H CA -0.330 55.877 56.048 0.266 0.000 1.374 92 H CB 0.811 30.683 29.762 0.183 0.000 1.473 92 H HN 0.310 nan 8.280 nan 0.000 0.574 93 F N 0.649 120.766 119.950 0.278 0.000 2.631 93 F HA 0.282 4.809 4.527 0.000 0.000 0.308 93 F C -0.499 175.451 175.800 0.251 0.000 1.097 93 F CA -0.674 57.479 58.000 0.254 0.000 0.952 93 F CB 2.360 41.554 39.000 0.323 0.000 1.307 93 F HN 0.569 nan 8.300 nan 0.000 0.450 94 N N 1.265 120.062 118.700 0.162 0.000 2.823 94 N HA 0.595 5.335 4.740 0.000 0.000 0.251 94 N C -0.264 175.257 175.510 0.018 0.000 1.392 94 N CA -0.451 52.694 53.050 0.159 0.000 0.864 94 N CB 1.772 40.346 38.487 0.145 0.000 1.481 94 N HN 0.596 nan 8.380 nan 0.000 0.508 95 M N -2.006 117.550 119.600 -0.074 0.000 2.198 95 M HA 0.412 4.892 4.480 0.000 0.000 0.326 95 M C -0.118 175.956 176.300 -0.376 0.000 0.924 95 M CA -0.255 54.879 55.300 -0.276 0.000 1.118 95 M CB 0.696 33.061 32.600 -0.393 0.000 1.947 95 M HN 0.397 nan 8.290 nan 0.000 0.662 96 W N 2.090 123.424 121.300 0.056 0.000 2.539 96 W HA 0.267 4.927 4.660 0.000 0.000 0.281 96 W C 1.081 177.615 176.519 0.026 0.000 1.220 96 W CA 0.300 57.666 57.345 0.034 0.000 1.332 96 W CB 0.160 29.633 29.460 0.021 0.000 1.095 96 W HN -0.024 nan 8.180 nan 0.000 0.571 97 K N 1.134 121.667 120.400 0.220 0.000 3.101 97 K HA 0.113 4.433 4.320 0.000 0.000 0.229 97 K C -0.659 175.978 176.600 0.061 0.000 1.232 97 K CA -0.145 56.220 56.287 0.130 0.000 1.210 97 K CB -0.644 31.931 32.500 0.125 0.000 1.284 97 K HN -0.206 nan 8.250 nan 0.000 0.448 98 N N 0.430 119.146 118.700 0.026 0.000 2.419 98 N HA 0.035 4.775 4.740 0.000 0.000 0.277 98 N C 0.133 175.627 175.510 -0.027 0.000 1.006 98 N CA -0.127 52.906 53.050 -0.030 0.000 0.923 98 N CB 1.416 39.856 38.487 -0.078 0.000 1.140 98 N HN 0.135 nan 8.380 nan 0.000 0.488 99 D N 3.235 123.613 120.400 -0.037 0.000 2.269 99 D HA -0.111 4.529 4.640 0.000 0.000 0.208 99 D C 1.413 177.669 176.300 -0.073 0.000 0.963 99 D CA 0.535 54.516 54.000 -0.032 0.000 0.864 99 D CB 0.331 41.118 40.800 -0.023 0.000 0.936 99 D HN 0.616 nan 8.370 nan 0.000 0.505 100 M N 0.240 119.755 119.600 -0.140 0.000 2.279 100 M HA -0.146 4.334 4.480 0.000 0.000 0.264 100 M C 1.752 177.906 176.300 -0.244 0.000 1.062 100 M CA 0.903 56.026 55.300 -0.296 0.000 1.099 100 M CB 0.234 32.599 32.600 -0.392 0.000 1.394 100 M HN -0.088 nan 8.290 nan 0.000 0.426 101 V N 0.115 119.963 119.914 -0.109 0.000 2.346 101 V HA -0.191 3.929 4.120 0.000 0.000 0.244 101 V C 1.830 177.954 176.094 0.050 0.000 1.037 101 V CA 1.738 64.034 62.300 -0.006 0.000 1.029 101 V CB -0.673 31.170 31.823 0.033 0.000 0.663 101 V HN 0.405 nan 8.190 nan 0.000 0.454 102 E N -0.102 120.120 120.200 0.036 0.000 2.204 102 E HA -0.217 4.133 4.350 0.000 0.000 0.194 102 E C 2.188 178.812 176.600 0.040 0.000 0.989 102 E CA 0.969 57.405 56.400 0.060 0.000 0.824 102 E CB -0.169 29.560 29.700 0.049 0.000 0.756 102 E HN 0.616 nan 8.360 nan 0.000 0.477 103 Q N -0.495 119.307 119.800 0.003 0.000 2.123 103 Q HA -0.109 4.231 4.340 0.000 0.000 0.199 103 Q C 2.028 178.036 176.000 0.013 0.000 0.966 103 Q CA 1.166 56.980 55.803 0.018 0.000 0.845 103 Q CB 0.004 28.762 28.738 0.033 0.000 0.907 103 Q HN 0.236 nan 8.270 nan 0.000 0.439 104 M N 0.325 119.897 119.600 -0.047 0.000 2.117 104 M HA -0.217 4.263 4.480 0.000 0.000 0.262 104 M C 1.972 178.175 176.300 -0.162 0.000 1.065 104 M CA 1.907 57.136 55.300 -0.119 0.000 1.114 104 M CB -0.200 32.272 32.600 -0.214 0.000 1.361 104 M HN 0.165 nan 8.290 nan 0.000 0.408 105 Q N 0.381 120.152 119.800 -0.048 0.000 2.077 105 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 105 Q C 1.745 177.792 176.000 0.077 0.000 0.989 105 Q CA 2.372 58.224 55.803 0.082 0.000 0.853 105 Q CB -0.380 28.500 28.738 0.238 0.000 0.907 105 Q HN 0.593 nan 8.270 nan 0.000 0.418 106 E N 0.547 120.778 120.200 0.052 0.000 2.160 106 E HA -0.197 4.153 4.350 0.000 0.000 0.195 106 E C 1.560 178.182 176.600 0.037 0.000 0.991 106 E CA 1.402 57.828 56.400 0.043 0.000 0.810 106 E CB -0.229 29.491 29.700 0.034 0.000 0.742 106 E HN 0.613 nan 8.360 nan 0.000 0.466 107 D N 0.142 120.552 120.400 0.017 0.000 2.234 107 D HA -0.004 4.636 4.640 0.000 0.000 0.205 107 D C 2.068 178.393 176.300 0.042 0.000 0.962 107 D CA 0.376 54.388 54.000 0.020 0.000 0.855 107 D CB 0.142 40.943 40.800 0.001 0.000 0.951 107 D HN 0.201 nan 8.370 nan 0.000 0.500 108 I N 0.914 121.495 120.570 0.018 0.000 2.406 108 I HA -0.162 4.008 4.170 0.000 0.000 0.249 108 I C 2.391 178.670 176.117 0.270 0.000 1.122 108 I CA 0.562 61.924 61.300 0.103 0.000 1.431 108 I CB 0.012 37.975 38.000 -0.063 0.000 1.087 108 I HN -0.089 nan 8.210 nan 0.000 0.424 109 I N -0.238 120.454 120.570 0.204 0.000 2.286 109 I HA -0.290 3.880 4.170 0.000 0.000 0.248 109 I C 2.712 178.908 176.117 0.131 0.000 1.115 109 I CA 1.313 62.672 61.300 0.099 0.000 1.392 109 I CB -0.350 37.616 38.000 -0.058 0.000 1.065 109 I HN 0.194 nan 8.210 nan 0.000 0.418 110 S N 0.862 116.626 115.700 0.107 0.000 2.383 110 S HA -0.094 4.376 4.470 0.000 0.000 0.227 110 S C 2.010 176.691 174.600 0.135 0.000 1.026 110 S CA 1.164 59.420 58.200 0.093 0.000 0.981 110 S CB -0.188 63.050 63.200 0.064 0.000 0.818 110 S HN 0.343 nan 8.310 nan 0.000 0.472 111 L N -0.808 120.528 121.223 0.189 0.000 2.313 111 L HA 0.076 4.416 4.340 0.000 0.000 0.214 111 L C 1.952 178.981 176.870 0.265 0.000 1.119 111 L CA 0.578 55.559 54.840 0.235 0.000 0.809 111 L CB -0.179 42.055 42.059 0.292 0.000 0.933 111 L HN 0.433 nan 8.230 nan 0.000 0.449 112 W N 0.346 121.660 121.300 0.023 0.000 2.453 112 W HA -0.108 4.552 4.660 0.000 0.000 0.289 112 W C 2.241 178.747 176.519 -0.021 0.000 1.215 112 W CA 0.806 58.096 57.345 -0.090 0.000 1.297 112 W CB 0.076 29.532 29.460 -0.008 0.000 1.113 112 W HN 0.089 nan 8.180 nan 0.000 0.551 113 D N -0.466 120.059 120.400 0.208 0.000 2.264 113 D HA -0.151 4.489 4.640 0.000 0.000 0.208 113 D C 1.584 177.922 176.300 0.064 0.000 0.966 113 D CA 1.210 55.278 54.000 0.113 0.000 0.864 113 D CB -0.153 40.693 40.800 0.077 0.000 0.933 113 D HN 0.464 nan 8.370 nan 0.000 0.499 114 Q N -0.845 118.996 119.800 0.069 0.000 2.220 114 Q HA 0.240 4.580 4.340 0.000 0.000 0.205 114 Q C 1.047 177.074 176.000 0.046 0.000 0.865 114 Q CA 0.085 55.919 55.803 0.052 0.000 0.960 114 Q CB 0.997 29.770 28.738 0.059 0.000 1.097 114 Q HN -0.155 nan 8.270 nan 0.000 0.493 115 S N -0.103 115.608 115.700 0.018 0.000 3.313 115 S HA 0.316 4.786 4.470 0.000 0.000 0.247 115 S C 0.118 174.670 174.600 -0.079 0.000 1.058 115 S CA -0.281 57.923 58.200 0.005 0.000 0.794 115 S CB 0.532 63.794 63.200 0.102 0.000 0.842 115 S HN 0.253 nan 8.310 nan 0.000 0.526 116 L N 2.796 123.875 121.223 -0.240 0.000 2.283 116 L HA 0.448 4.788 4.340 0.000 0.000 0.281 116 L C -0.761 176.132 176.870 0.039 0.000 1.033 116 L CA -0.113 54.611 54.840 -0.193 0.000 0.848 116 L CB 1.033 42.668 42.059 -0.707 0.000 1.226 116 L HN 0.002 nan 8.230 nan 0.000 0.429 117 K N 4.652 125.099 120.400 0.078 0.000 2.206 117 K HA 0.512 4.832 4.320 0.000 0.000 0.264 117 K C -2.508 173.947 176.600 -0.242 0.000 0.967 117 K CA -1.734 54.545 56.287 -0.014 0.000 0.844 117 K CB 1.961 34.443 32.500 -0.031 0.000 1.099 117 K HN 0.151 nan 8.250 nan 0.000 0.441 118 P HA 0.187 nan 4.420 nan 0.000 0.279 118 P C 0.009 177.025 177.300 -0.474 0.000 1.252 118 P CA -0.573 61.918 63.100 -1.014 0.000 0.811 118 P CB 0.900 32.163 31.700 -0.728 0.000 1.035 119 c N 0.808 119.167 118.600 -0.402 0.000 2.495 119 c HA 0.142 4.712 4.570 0.000 0.000 0.275 119 c C 0.625 174.625 174.090 -0.150 0.000 1.392 119 c CA 0.449 56.660 56.329 -0.195 0.000 1.766 119 c CB -0.360 42.076 42.510 -0.122 0.000 1.933 119 c HN 0.293 nan 8.230 nan 0.000 0.519 120 V N 0.580 120.392 119.914 -0.170 0.000 2.808 120 V HA 0.391 4.511 4.120 0.000 0.000 0.308 120 V C -0.794 175.231 176.094 -0.115 0.000 1.099 120 V CA -0.725 61.508 62.300 -0.112 0.000 0.920 120 V CB 1.904 33.680 31.823 -0.078 0.000 1.014 120 V HN 0.130 nan 8.190 nan 0.000 0.425 121 K N 3.335 123.684 120.400 -0.084 0.000 2.345 121 K HA 0.734 5.054 4.320 0.000 0.000 0.255 121 K C -1.808 174.764 176.600 -0.048 0.000 0.934 121 K CA -0.842 55.404 56.287 -0.068 0.000 0.801 121 K CB 2.279 34.740 32.500 -0.065 0.000 1.137 121 K HN 0.380 nan 8.250 nan 0.000 0.424 122 L N 2.285 123.485 121.223 -0.039 0.000 2.325 122 L HA 0.416 4.756 4.340 0.000 0.000 0.281 122 L C -0.668 176.186 176.870 -0.028 0.000 1.004 122 L CA -0.055 54.767 54.840 -0.031 0.000 0.823 122 L CB 2.012 44.056 42.059 -0.026 0.000 1.236 122 L HN 0.572 nan 8.230 nan 0.000 0.415 123 T N 3.915 118.453 114.554 -0.027 0.000 2.886 123 T HA 0.462 4.812 4.350 0.000 0.000 0.292 123 T C -2.707 171.980 174.700 -0.021 0.000 1.012 123 T CA -1.423 60.661 62.100 -0.026 0.000 0.982 123 T CB 1.978 70.829 68.868 -0.029 0.000 1.018 123 T HN 0.154 nan 8.240 nan 0.000 0.451 124 P HA 0.176 nan 4.420 nan 0.000 0.269 124 P C -0.383 176.909 177.300 -0.014 0.000 1.263 124 P CA -0.481 62.610 63.100 -0.014 0.000 0.813 124 P CB 0.162 31.855 31.700 -0.012 0.000 0.868 125 L N 5.821 127.036 121.223 -0.013 0.000 2.382 125 L HA 0.106 4.446 4.340 0.000 0.000 0.259 125 L C -0.302 176.562 176.870 -0.010 0.000 1.291 125 L CA 0.091 54.924 54.840 -0.012 0.000 1.176 125 L CB -0.909 41.143 42.059 -0.012 0.000 1.373 125 L HN 0.341 nan 8.230 nan 0.000 0.426 126 c N 3.303 121.897 118.600 -0.009 0.000 2.400 126 c HA 0.316 4.886 4.570 0.000 0.000 0.457 126 c C 0.455 174.541 174.090 -0.006 0.000 1.020 126 c CA -0.674 55.651 56.329 -0.007 0.000 1.258 126 c CB -1.061 41.446 42.510 -0.006 0.000 1.532 126 c HN 0.514 nan 8.230 nan 0.000 0.537 127 V N 3.123 123.033 119.914 -0.006 0.000 2.459 127 V HA 0.835 4.955 4.120 0.000 0.000 0.295 127 V C 0.366 176.458 176.094 -0.004 0.000 1.029 127 V CA 0.890 63.187 62.300 -0.005 0.000 0.874 127 V CB 1.311 33.130 31.823 -0.006 0.000 0.985 127 V HN 1.013 nan 8.190 nan 0.000 0.438 128 G N 5.430 114.228 108.800 -0.003 0.000 2.905 128 G HA2 0.142 4.102 3.960 0.000 0.000 0.245 128 G HA3 0.142 4.102 3.960 0.000 0.000 0.245 128 G C 0.832 175.731 174.900 -0.003 0.000 1.004 128 G CA 0.254 45.353 45.100 -0.003 0.000 1.089 128 G HN 2.244 nan 8.290 nan 0.000 0.456 129 A N 1.682 124.500 122.820 -0.002 0.000 1.792 129 A HA -0.018 4.302 4.320 0.000 0.000 0.277 129 A C 3.002 180.585 177.584 -0.002 0.000 2.778 129 A CA 3.127 55.163 52.037 -0.002 0.000 0.839 129 A CB -1.237 17.762 19.000 -0.001 0.000 0.828 129 A HN 2.748 nan 8.150 nan 0.000 0.533 196 c N 1.108 119.705 118.600 -0.006 0.000 2.380 196 c HA 0.904 5.474 4.570 0.000 0.000 0.393 196 c C 0.629 174.715 174.090 -0.007 0.000 1.284 196 c CA -0.583 55.742 56.329 -0.007 0.000 2.033 196 c CB 0.584 43.090 42.510 -0.007 0.000 2.165 196 c HN 1.000 nan 8.230 nan 0.000 0.540 197 D N -1.043 119.352 120.400 -0.008 0.000 2.654 197 D HA 0.631 5.271 4.640 0.000 0.000 0.255 197 D C -0.508 175.785 176.300 -0.011 0.000 1.101 197 D CA -0.063 53.932 54.000 -0.009 0.000 1.116 197 D CB 1.650 42.444 40.800 -0.009 0.000 1.348 197 D HN 0.824 nan 8.370 nan 0.000 0.609 198 T N -1.732 112.815 114.554 -0.012 0.000 2.902 198 T HA 0.582 4.932 4.350 0.000 0.000 0.283 198 T C -0.320 174.370 174.700 -0.016 0.000 1.009 198 T CA -0.811 61.280 62.100 -0.014 0.000 1.051 198 T CB 1.372 70.231 68.868 -0.015 0.000 0.999 198 T HN 0.120 nan 8.240 nan 0.000 0.474 199 S N 1.688 117.377 115.700 -0.018 0.000 2.456 199 S HA 0.577 5.047 4.470 0.000 0.000 0.316 199 S C -0.564 174.022 174.600 -0.023 0.000 1.089 199 S CA -0.698 57.490 58.200 -0.019 0.000 1.101 199 S CB 0.138 63.327 63.200 -0.019 0.000 0.995 199 S HN 0.684 nan 8.310 nan 0.000 0.468 200 V N 6.176 126.077 119.914 -0.023 0.000 2.483 200 V HA 0.644 4.764 4.120 0.000 0.000 0.295 200 V C -0.712 175.364 176.094 -0.029 0.000 1.035 200 V CA -0.683 61.600 62.300 -0.027 0.000 0.896 200 V CB 1.158 32.965 31.823 -0.026 0.000 0.986 200 V HN 0.794 nan 8.190 nan 0.000 0.447 201 I N 3.345 123.894 120.570 -0.036 0.000 2.534 201 I HA 0.478 4.648 4.170 0.000 0.000 0.288 201 I C 0.131 176.220 176.117 -0.047 0.000 1.077 201 I CA -0.179 61.098 61.300 -0.038 0.000 1.051 201 I CB 2.458 40.435 38.000 -0.038 0.000 1.234 201 I HN 0.760 nan 8.210 nan 0.000 0.425 202 T N 3.315 117.843 114.554 -0.042 0.000 2.794 202 T HA 0.857 5.207 4.350 0.000 0.000 0.280 202 T C -0.620 174.052 174.700 -0.047 0.000 0.987 202 T CA -0.686 61.385 62.100 -0.048 0.000 0.993 202 T CB 1.400 70.245 68.868 -0.039 0.000 0.939 202 T HN 0.675 nan 8.240 nan 0.000 0.449 203 Q N 1.671 121.436 119.800 -0.059 0.000 2.511 203 Q HA 0.710 5.050 4.340 0.000 0.000 0.289 203 Q C -1.095 174.872 176.000 -0.055 0.000 1.021 203 Q CA -1.665 54.108 55.803 -0.052 0.000 0.785 203 Q CB 1.685 30.392 28.738 -0.053 0.000 1.472 203 Q HN 0.850 nan 8.270 nan 0.000 0.411 204 A N 0.653 123.449 122.820 -0.040 0.000 2.477 204 A HA 0.428 4.748 4.320 0.000 0.000 0.246 204 A C 0.293 177.852 177.584 -0.042 0.000 1.078 204 A CA -0.134 51.883 52.037 -0.033 0.000 0.770 204 A CB -0.388 18.601 19.000 -0.019 0.000 1.011 204 A HN 0.929 nan 8.150 nan 0.000 0.494 205 c N 2.295 120.873 118.600 -0.037 0.000 2.521 205 c HA 0.680 5.250 4.570 0.000 0.000 0.291 205 c C -2.648 171.450 174.090 0.013 0.000 1.074 205 c CA -2.189 54.121 56.329 -0.033 0.000 1.495 205 c CB -0.239 42.220 42.510 -0.086 0.000 1.862 205 c HN 0.666 nan 8.230 nan 0.000 0.418 206 P HA 0.251 nan 4.420 nan 0.000 0.275 206 P C 0.103 177.437 177.300 0.056 0.000 1.227 206 P CA 0.151 63.270 63.100 0.032 0.000 0.781 206 P CB 0.701 32.414 31.700 0.023 0.000 0.906 207 K N 3.254 123.687 120.400 0.056 0.000 3.001 207 K HA 0.194 4.514 4.320 0.000 0.000 0.257 207 K C 0.456 177.084 176.600 0.046 0.000 1.290 207 K CA -0.186 56.141 56.287 0.067 0.000 1.252 207 K CB -0.712 31.826 32.500 0.064 0.000 1.656 207 K HN 0.544 nan 8.250 nan 0.000 0.351 208 I N -1.594 119.000 120.570 0.040 0.000 2.577 208 I HA 0.233 4.403 4.170 0.000 0.000 0.300 208 I C 0.519 176.652 176.117 0.027 0.000 0.990 208 I CA -0.715 60.602 61.300 0.029 0.000 1.283 208 I CB 1.320 39.336 38.000 0.027 0.000 1.411 208 I HN -0.018 nan 8.210 nan 0.000 0.515 209 S N 4.308 120.022 115.700 0.023 0.000 2.523 209 S HA 0.356 4.826 4.470 0.000 0.000 0.275 209 S C -0.531 174.100 174.600 0.051 0.000 1.281 209 S CA -0.578 57.637 58.200 0.025 0.000 1.050 209 S CB 0.870 64.075 63.200 0.009 0.000 0.937 209 S HN 0.569 nan 8.310 nan 0.000 0.492 210 F N 2.661 122.542 119.950 -0.115 0.000 2.423 210 F HA 0.374 4.901 4.527 0.000 0.000 0.356 210 F C 0.120 175.889 175.800 -0.053 0.000 1.170 210 F CA -1.076 56.851 58.000 -0.121 0.000 1.163 210 F CB -0.163 38.693 39.000 -0.240 0.000 1.318 210 F HN 0.702 nan 8.300 nan 0.000 0.569 211 E N 7.129 127.074 120.200 -0.424 0.000 2.289 211 E HA 0.191 4.541 4.350 0.000 0.000 0.278 211 E C -2.224 174.007 176.600 -0.616 0.000 1.032 211 E CA -1.806 54.354 56.400 -0.400 0.000 0.854 211 E CB 0.506 30.078 29.700 -0.212 0.000 1.046 211 E HN 0.424 nan 8.360 nan 0.000 0.409 212 P HA 0.034 nan 4.420 nan 0.000 0.244 212 P C -0.560 176.605 177.300 -0.225 0.000 1.723 212 P CA 0.121 63.024 63.100 -0.329 0.000 1.110 212 P CB -0.252 31.353 31.700 -0.158 0.000 1.972 213 I N 2.481 122.901 120.570 -0.249 0.000 2.517 213 I HA 0.168 4.338 4.170 0.000 0.000 0.285 213 I C -2.027 174.003 176.117 -0.145 0.000 1.106 213 I CA -2.554 58.650 61.300 -0.161 0.000 1.402 213 I CB 0.698 38.617 38.000 -0.135 0.000 1.399 213 I HN 0.080 nan 8.210 nan 0.000 0.535 214 P HA 0.001 nan 4.420 nan 0.000 0.261 214 P C -0.998 176.114 177.300 -0.313 0.000 1.173 214 P CA 0.329 63.299 63.100 -0.216 0.000 0.760 214 P CB 0.225 31.800 31.700 -0.208 0.000 0.783 215 I N 4.165 124.533 120.570 -0.336 0.000 2.436 215 I HA 0.223 4.393 4.170 0.000 0.000 0.289 215 I C 0.087 176.008 176.117 -0.326 0.000 1.010 215 I CA -0.514 60.614 61.300 -0.287 0.000 1.098 215 I CB 1.401 39.309 38.000 -0.154 0.000 1.266 215 I HN 0.376 nan 8.210 nan 0.000 0.434 216 H N 6.218 125.277 119.070 -0.018 0.000 2.595 216 H HA 0.174 4.730 4.556 0.000 0.000 0.313 216 H C -0.963 174.363 175.328 -0.004 0.000 1.023 216 H CA -0.483 55.556 56.048 -0.015 0.000 1.218 216 H CB 1.197 30.941 29.762 -0.030 0.000 1.403 216 H HN 0.443 nan 8.280 nan 0.000 0.477 217 Y N 3.614 123.908 120.300 -0.011 0.000 2.613 217 Y HA 0.149 4.699 4.550 0.000 0.000 0.354 217 Y C -0.109 175.777 175.900 -0.024 0.000 1.063 217 Y CA -0.460 57.611 58.100 -0.049 0.000 1.384 217 Y CB -0.147 38.248 38.460 -0.109 0.000 1.199 217 Y HN 0.561 nan 8.280 nan 0.000 0.517 218 c N 4.082 122.559 118.600 -0.205 0.000 2.382 218 c HA 0.786 5.356 4.570 0.000 0.000 0.363 218 c C 0.530 174.500 174.090 -0.200 0.000 1.213 218 c CA -0.948 55.307 56.329 -0.122 0.000 2.363 218 c CB 0.402 42.863 42.510 -0.083 0.000 2.397 218 c HN 0.913 nan 8.230 nan 0.000 0.573 219 A N 2.631 125.426 122.820 -0.043 0.000 2.366 219 A HA 0.619 4.939 4.320 0.000 0.000 0.272 219 A C -2.163 175.438 177.584 0.027 0.000 1.135 219 A CA -0.670 51.377 52.037 0.015 0.000 0.804 219 A CB -0.447 18.620 19.000 0.113 0.000 1.064 219 A HN 0.776 nan 8.150 nan 0.000 0.499 220 P HA 0.380 nan 4.420 nan 0.000 0.275 220 P C -0.215 177.191 177.300 0.177 0.000 1.266 220 P CA -0.295 62.871 63.100 0.110 0.000 0.793 220 P CB 0.530 32.313 31.700 0.138 0.000 1.074 221 A N 0.882 123.773 122.820 0.118 0.000 2.484 221 A HA 0.456 4.776 4.320 0.000 0.000 0.268 221 A C 1.232 178.833 177.584 0.027 0.000 1.114 221 A CA 0.687 52.760 52.037 0.061 0.000 0.780 221 A CB -1.594 17.423 19.000 0.030 0.000 1.061 221 A HN 0.847 nan 8.150 nan 0.000 0.505 222 G N 1.014 109.774 108.800 -0.066 0.000 2.184 222 G HA2 -0.138 3.822 3.960 0.000 0.000 0.206 222 G HA3 -0.138 3.822 3.960 0.000 0.000 0.206 222 G C -0.217 174.328 174.900 -0.592 0.000 0.995 222 G CA 0.088 45.004 45.100 -0.308 0.000 0.651 222 G HN 0.751 nan 8.290 nan 0.000 0.511 223 F N 0.319 120.278 119.950 0.014 0.000 2.613 223 F HA 0.848 5.375 4.527 0.000 0.000 0.314 223 F C 0.219 176.039 175.800 0.033 0.000 1.075 223 F CA -0.405 57.611 58.000 0.027 0.000 0.945 223 F CB 2.328 41.346 39.000 0.031 0.000 1.310 223 F HN 0.529 nan 8.300 nan 0.000 0.467 224 A N 1.612 124.590 122.820 0.264 0.000 2.549 224 A HA 0.852 5.172 4.320 0.000 0.000 0.297 224 A C -1.611 176.085 177.584 0.186 0.000 1.061 224 A CA -0.668 51.474 52.037 0.175 0.000 0.690 224 A CB 1.283 20.352 19.000 0.114 0.000 1.287 224 A HN 0.726 nan 8.150 nan 0.000 0.402 225 I N -0.369 120.310 120.570 0.181 0.000 2.354 225 I HA 0.700 4.870 4.170 0.000 0.000 0.292 225 I C -0.776 175.461 176.117 0.199 0.000 0.989 225 I CA -0.451 60.977 61.300 0.214 0.000 1.188 225 I CB 1.118 39.285 38.000 0.278 0.000 1.342 225 I HN 0.420 nan 8.210 nan 0.000 0.457 226 L N 5.876 127.215 121.223 0.193 0.000 2.312 226 L HA 0.492 4.832 4.340 0.000 0.000 0.281 226 L C 0.306 177.238 176.870 0.102 0.000 1.070 226 L CA -0.318 54.618 54.840 0.160 0.000 0.805 226 L CB 0.987 43.182 42.059 0.227 0.000 1.174 226 L HN 0.655 nan 8.230 nan 0.000 0.434 227 K N 3.440 123.796 120.400 -0.072 0.000 2.389 227 K HA 0.245 4.565 4.320 0.000 0.000 0.261 227 K C -0.975 175.389 176.600 -0.393 0.000 1.014 227 K CA -0.605 55.466 56.287 -0.359 0.000 0.920 227 K CB 1.202 33.522 32.500 -0.300 0.000 1.149 227 K HN 0.689 nan 8.250 nan 0.000 0.444 228 c N 5.144 123.409 118.600 -0.559 0.000 2.610 228 c HA 0.211 4.781 4.570 0.000 0.000 0.382 228 c C 0.460 174.232 174.090 -0.530 0.000 1.287 228 c CA -0.322 55.574 56.329 -0.722 0.000 1.640 228 c CB -1.698 40.056 42.510 -1.260 0.000 2.335 228 c HN 0.842 nan 8.230 nan 0.000 0.577 229 N N 3.296 121.778 118.700 -0.363 0.000 2.346 229 N HA 0.128 4.868 4.740 0.000 0.000 0.225 229 N C -0.688 174.718 175.510 -0.174 0.000 1.144 229 N CA 0.050 52.959 53.050 -0.235 0.000 0.837 229 N CB -0.060 38.333 38.487 -0.156 0.000 1.069 229 N HN 0.731 nan 8.380 nan 0.000 0.487 230 D N 0.355 120.625 120.400 -0.216 0.000 2.425 230 D HA 0.038 4.678 4.640 0.000 0.000 0.247 230 D C 1.153 177.453 176.300 0.001 0.000 1.147 230 D CA 0.150 54.096 54.000 -0.091 0.000 0.879 230 D CB 0.847 41.615 40.800 -0.054 0.000 1.179 230 D HN -0.095 nan 8.370 nan 0.000 0.456 231 K N 0.877 121.288 120.400 0.018 0.000 2.097 231 K HA -0.039 4.281 4.320 0.000 0.000 0.206 231 K C 0.296 176.940 176.600 0.074 0.000 1.049 231 K CA 1.024 57.332 56.287 0.036 0.000 0.933 231 K CB 0.045 32.557 32.500 0.020 0.000 0.717 231 K HN 0.377 nan 8.250 nan 0.000 0.442 232 T N 1.246 115.860 114.554 0.100 0.000 3.077 232 T HA 0.268 4.618 4.350 0.000 0.000 0.359 232 T C -1.188 173.632 174.700 0.200 0.000 1.108 232 T CA -0.568 61.601 62.100 0.115 0.000 1.170 232 T CB 0.168 69.069 68.868 0.055 0.000 1.045 232 T HN -0.102 nan 8.240 nan 0.000 0.505 233 F N 3.364 123.353 119.950 0.065 0.000 2.422 233 F HA 0.421 4.948 4.527 0.000 0.000 0.333 233 F C 1.168 177.023 175.800 0.092 0.000 1.095 233 F CA -1.674 56.383 58.000 0.094 0.000 1.038 233 F CB 1.348 40.456 39.000 0.181 0.000 1.156 233 F HN 0.555 nan 8.300 nan 0.000 0.483 234 N N 2.175 120.570 118.700 -0.509 0.000 2.336 234 N HA 0.318 5.058 4.740 0.000 0.000 0.189 234 N C 1.036 176.384 175.510 -0.271 0.000 1.113 234 N CA 0.531 53.398 53.050 -0.305 0.000 0.858 234 N CB 0.531 38.881 38.487 -0.228 0.000 0.970 234 N HN 0.860 nan 8.380 nan 0.000 0.471 235 G N 0.941 109.444 108.800 -0.495 0.000 3.400 235 G HA2 -0.308 3.652 3.960 0.000 0.000 0.209 235 G HA3 -0.308 3.652 3.960 0.000 0.000 0.209 235 G C -0.386 174.555 174.900 0.069 0.000 1.411 235 G CA 0.197 45.299 45.100 0.003 0.000 0.917 235 G HN 0.649 nan 8.290 nan 0.000 0.570 236 K N 0.481 120.898 120.400 0.028 0.000 2.259 236 K HA 0.764 5.084 4.320 0.000 0.000 0.249 236 K C 0.352 176.975 176.600 0.038 0.000 0.942 236 K CA -0.216 56.172 56.287 0.168 0.000 0.816 236 K CB 2.635 35.318 32.500 0.305 0.000 1.155 236 K HN 2.048 nan 8.250 nan 0.000 0.428 237 G N 0.963 109.858 108.800 0.159 0.000 2.306 237 G HA2 -0.014 3.946 3.960 0.000 0.000 0.262 237 G HA3 -0.014 3.946 3.960 0.000 0.000 0.262 237 G C -3.220 171.813 174.900 0.223 0.000 1.263 237 G CA -1.082 44.075 45.100 0.094 0.000 1.088 237 G HN 0.486 nan 8.290 nan 0.000 0.489 238 P HA 0.503 nan 4.420 nan 0.000 0.293 238 P C -0.282 177.186 177.300 0.280 0.000 1.300 238 P CA -0.346 62.883 63.100 0.215 0.000 0.792 238 P CB 1.534 33.309 31.700 0.125 0.000 0.925 239 c N 5.005 123.696 118.600 0.152 0.000 2.350 239 c HA 0.318 4.888 4.570 0.000 0.000 0.348 239 c C 1.637 175.672 174.090 -0.092 0.000 1.260 239 c CA -0.138 56.147 56.329 -0.075 0.000 1.966 239 c CB -0.257 41.796 42.510 -0.762 0.000 2.380 239 c HN 0.627 nan 8.230 nan 0.000 0.535 240 K N 2.709 123.068 120.400 -0.068 0.000 2.019 240 K HA 0.031 4.351 4.320 0.000 0.000 0.209 240 K C 0.791 177.329 176.600 -0.103 0.000 1.032 240 K CA 0.808 57.063 56.287 -0.053 0.000 0.947 240 K CB -0.153 32.337 32.500 -0.017 0.000 0.757 240 K HN 0.752 nan 8.250 nan 0.000 0.444 241 N N 1.119 119.741 118.700 -0.130 0.000 2.422 241 N HA 0.194 4.934 4.740 0.000 0.000 0.266 241 N C -1.867 173.512 175.510 -0.218 0.000 1.007 241 N CA -0.192 52.776 53.050 -0.137 0.000 0.941 241 N CB 1.362 39.787 38.487 -0.102 0.000 1.115 241 N HN -0.112 nan 8.380 nan 0.000 0.492 242 V N 3.537 123.331 119.914 -0.199 0.000 2.612 242 V HA 0.393 4.513 4.120 0.000 0.000 0.301 242 V C -0.122 175.889 176.094 -0.139 0.000 1.059 242 V CA -0.392 61.762 62.300 -0.243 0.000 0.886 242 V CB 1.534 33.156 31.823 -0.335 0.000 1.007 242 V HN 0.815 nan 8.190 nan 0.000 0.426 243 S N 4.826 120.453 115.700 -0.122 0.000 2.647 243 S HA 0.745 5.215 4.470 0.000 0.000 0.284 243 S C -0.124 174.460 174.600 -0.027 0.000 1.134 243 S CA -0.498 57.666 58.200 -0.060 0.000 1.027 243 S CB 1.910 65.082 63.200 -0.046 0.000 1.180 243 S HN 0.906 nan 8.310 nan 0.000 0.521 244 T N 1.203 115.761 114.554 0.007 0.000 3.066 244 T HA 0.535 4.886 4.350 0.000 0.000 0.318 244 T C -0.333 174.402 174.700 0.058 0.000 0.979 244 T CA -0.636 61.489 62.100 0.043 0.000 1.025 244 T CB 0.722 69.617 68.868 0.044 0.000 1.002 244 T HN 0.855 nan 8.240 nan 0.000 0.453 245 V N 1.834 121.804 119.914 0.093 0.000 3.096 245 V HA 0.585 4.705 4.120 0.000 0.000 0.319 245 V C 0.673 176.826 176.094 0.099 0.000 1.082 245 V CA -0.742 61.615 62.300 0.095 0.000 1.022 245 V CB 1.529 33.435 31.823 0.138 0.000 1.103 245 V HN 0.532 nan 8.190 nan 0.000 0.455 246 Q N -0.268 119.569 119.800 0.063 0.000 2.259 246 Q HA 0.260 4.600 4.340 0.000 0.000 0.201 246 Q C 0.386 176.416 176.000 0.050 0.000 0.938 246 Q CA 0.795 56.628 55.803 0.051 0.000 0.872 246 Q CB 0.185 28.932 28.738 0.015 0.000 0.971 246 Q HN 0.838 nan 8.270 nan 0.000 0.494 247 c N 0.747 119.365 118.600 0.030 0.000 2.614 247 c HA 0.578 5.148 4.570 0.000 0.000 0.320 247 c C 0.400 174.535 174.090 0.075 0.000 1.200 247 c CA -0.738 55.601 56.329 0.017 0.000 1.700 247 c CB 1.844 44.297 42.510 -0.095 0.000 2.275 247 c HN 0.225 nan 8.230 nan 0.000 0.492 248 T N 1.195 115.801 114.554 0.086 0.000 2.899 248 T HA 0.214 4.564 4.350 0.000 0.000 0.295 248 T C -0.043 174.769 174.700 0.187 0.000 1.033 248 T CA 0.011 62.125 62.100 0.023 0.000 1.084 248 T CB 0.155 68.881 68.868 -0.236 0.000 0.979 248 T HN 0.623 nan 8.240 nan 0.000 0.532 249 H N 0.364 119.481 119.070 0.078 0.000 2.913 249 H HA 0.321 4.877 4.556 0.000 0.000 0.365 249 H C 1.321 176.759 175.328 0.182 0.000 1.155 249 H CA 0.839 56.987 56.048 0.167 0.000 1.417 249 H CB 0.104 29.972 29.762 0.176 0.000 1.386 249 H HN 0.790 nan 8.280 nan 0.000 0.614 250 G N 2.407 111.380 108.800 0.288 0.000 2.327 250 G HA2 0.183 4.143 3.960 0.000 0.000 0.278 250 G HA3 0.183 4.143 3.960 0.000 0.000 0.278 250 G C -0.289 174.637 174.900 0.042 0.000 1.145 250 G CA -0.357 44.792 45.100 0.081 0.000 1.097 250 G HN 0.356 nan 8.290 nan 0.000 0.430 251 I N 3.574 124.127 120.570 -0.027 0.000 2.331 251 I HA 0.287 4.457 4.170 0.000 0.000 0.292 251 I C 0.221 176.332 176.117 -0.011 0.000 0.998 251 I CA -0.864 60.446 61.300 0.017 0.000 1.267 251 I CB 1.372 39.381 38.000 0.015 0.000 1.386 251 I HN 0.344 nan 8.210 nan 0.000 0.476 252 R N 7.816 128.340 120.500 0.040 0.000 2.216 252 R HA 0.285 4.625 4.340 0.000 0.000 0.332 252 R C -2.293 174.074 176.300 0.111 0.000 1.056 252 R CA -1.802 54.315 56.100 0.029 0.000 0.901 252 R CB 0.228 30.546 30.300 0.028 0.000 1.039 252 R HN 0.332 nan 8.270 nan 0.000 0.456 253 P HA 0.050 nan 4.420 nan 0.000 0.264 253 P C -0.480 177.048 177.300 0.379 0.000 1.537 253 P CA -0.004 63.204 63.100 0.180 0.000 1.189 253 P CB 0.335 32.093 31.700 0.096 0.000 1.687 254 V N 4.946 125.134 119.914 0.457 0.000 2.357 254 V HA 0.151 4.271 4.120 0.000 0.000 0.284 254 V C 0.662 176.879 176.094 0.207 0.000 1.018 254 V CA -0.803 61.680 62.300 0.304 0.000 0.841 254 V CB 2.032 33.940 31.823 0.142 0.000 0.991 254 V HN 0.287 nan 8.190 nan 0.000 0.437 255 V N 3.141 123.141 119.914 0.143 0.000 2.304 255 V HA 0.793 4.913 4.120 0.000 0.000 0.262 255 V C 0.205 176.179 176.094 -0.199 0.000 1.061 255 V CA -0.209 61.955 62.300 -0.227 0.000 0.872 255 V CB 0.150 31.595 31.823 -0.629 0.000 1.077 255 V HN 0.873 nan 8.190 nan 0.000 0.480 256 S N 2.654 118.233 115.700 -0.203 0.000 2.618 256 S HA 0.884 5.354 4.470 0.000 0.000 0.277 256 S C -0.177 174.352 174.600 -0.118 0.000 1.138 256 S CA -0.268 57.858 58.200 -0.124 0.000 0.844 256 S CB 2.107 65.291 63.200 -0.027 0.000 1.127 256 S HN 1.066 nan 8.310 nan 0.000 0.474 257 T N -1.225 113.298 114.554 -0.053 0.000 2.945 257 T HA 0.642 4.992 4.350 0.000 0.000 0.286 257 T C 0.526 175.302 174.700 0.127 0.000 1.025 257 T CA -0.361 61.740 62.100 0.003 0.000 1.039 257 T CB 1.197 70.068 68.868 0.005 0.000 1.068 257 T HN 0.847 nan 8.240 nan 0.000 0.497 258 Q N -0.874 118.964 119.800 0.063 0.000 1.970 258 Q HA -0.247 4.093 4.340 0.000 0.000 0.173 258 Q C -0.214 175.840 176.000 0.089 0.000 2.933 258 Q CA 1.790 57.624 55.803 0.052 0.000 0.186 258 Q CB -1.494 27.282 28.738 0.063 0.000 0.204 258 Q HN 0.705 nan 8.270 nan 0.000 0.365 259 L N 1.301 122.605 121.223 0.136 0.000 2.334 259 L HA 0.542 4.882 4.340 0.000 0.000 0.275 259 L C -0.314 176.587 176.870 0.053 0.000 1.036 259 L CA -0.583 54.289 54.840 0.053 0.000 0.807 259 L CB 1.087 43.026 42.059 -0.201 0.000 1.231 259 L HN 0.099 nan 8.230 nan 0.000 0.438 260 L N 4.270 125.503 121.223 0.015 0.000 2.280 260 L HA 0.529 4.869 4.340 0.000 0.000 0.287 260 L C -0.635 176.223 176.870 -0.020 0.000 1.023 260 L CA -0.293 54.541 54.840 -0.011 0.000 0.819 260 L CB 1.114 43.164 42.059 -0.015 0.000 1.212 260 L HN 0.401 nan 8.230 nan 0.000 0.420 261 L N 3.143 124.349 121.223 -0.027 0.000 2.330 261 L HA 0.548 4.889 4.340 0.000 0.000 0.271 261 L C -0.105 176.753 176.870 -0.020 0.000 1.013 261 L CA -1.143 53.668 54.840 -0.050 0.000 0.816 261 L CB 1.135 43.133 42.059 -0.102 0.000 1.287 261 L HN 0.558 nan 8.230 nan 0.000 0.435 262 N N 1.611 120.296 118.700 -0.025 0.000 2.614 262 N HA -0.141 4.599 4.740 0.000 0.000 0.276 262 N C -0.266 175.262 175.510 0.031 0.000 1.119 262 N CA 1.016 54.065 53.050 -0.002 0.000 0.742 262 N CB -0.640 37.842 38.487 -0.009 0.000 0.900 262 N HN 1.050 nan 8.380 nan 0.000 0.549 263 G N -1.308 107.515 108.800 0.038 0.000 2.870 263 G HA2 0.584 4.544 3.960 0.000 0.000 0.299 263 G HA3 0.584 4.544 3.960 0.000 0.000 0.299 263 G C -1.014 173.930 174.900 0.073 0.000 1.324 263 G CA -0.248 44.892 45.100 0.066 0.000 0.808 263 G HN 0.254 nan 8.290 nan 0.000 0.535 264 S N -0.880 114.879 115.700 0.098 0.000 2.528 264 S HA 0.510 4.980 4.470 0.000 0.000 0.277 264 S C -0.167 174.485 174.600 0.087 0.000 1.297 264 S CA -0.458 57.806 58.200 0.108 0.000 1.052 264 S CB -0.120 63.169 63.200 0.149 0.000 0.917 264 S HN 0.379 nan 8.310 nan 0.000 0.492 265 L N 4.060 125.327 121.223 0.072 0.000 2.325 265 L HA 0.615 4.955 4.340 0.000 0.000 0.279 265 L C 0.490 177.395 176.870 0.058 0.000 1.054 265 L CA -0.445 54.426 54.840 0.053 0.000 0.804 265 L CB 1.257 43.340 42.059 0.039 0.000 1.200 265 L HN 0.737 nan 8.230 nan 0.000 0.436 266 A N 1.646 124.493 122.820 0.045 0.000 2.409 266 A HA 0.241 4.561 4.320 0.000 0.000 0.267 266 A C 0.856 178.461 177.584 0.035 0.000 1.127 266 A CA -0.264 51.801 52.037 0.047 0.000 0.795 266 A CB 0.215 19.231 19.000 0.027 0.000 1.061 266 A HN 0.848 nan 8.150 nan 0.000 0.502 267 E N 1.145 121.369 120.200 0.040 0.000 2.347 267 E HA -0.073 4.277 4.350 0.000 0.000 0.196 267 E C 1.318 177.930 176.600 0.020 0.000 1.008 267 E CA 1.213 57.630 56.400 0.029 0.000 0.852 267 E CB 0.236 29.954 29.700 0.029 0.000 0.783 267 E HN 0.754 nan 8.360 nan 0.000 0.505 268 E N -0.222 119.991 120.200 0.021 0.000 2.799 268 E HA 0.167 4.517 4.350 0.000 0.000 0.298 268 E C 0.293 176.895 176.600 0.003 0.000 0.805 268 E CA 0.207 56.615 56.400 0.012 0.000 1.265 268 E CB 0.116 29.826 29.700 0.017 0.000 2.052 268 E HN 0.001 nan 8.360 nan 0.000 0.541 269 E N 0.376 120.576 120.200 0.000 0.000 2.370 269 E HA 0.365 4.715 4.350 0.000 0.000 0.259 269 E C -0.534 176.055 176.600 -0.017 0.000 0.947 269 E CA -0.956 55.436 56.400 -0.014 0.000 0.809 269 E CB 2.000 31.688 29.700 -0.020 0.000 1.300 269 E HN -0.091 nan 8.360 nan 0.000 0.419 270 V N 1.581 121.476 119.914 -0.033 0.000 2.529 270 V HA 0.060 4.180 4.120 0.000 0.000 0.292 270 V C -0.070 176.004 176.094 -0.034 0.000 1.028 270 V CA 0.010 62.287 62.300 -0.038 0.000 1.074 270 V CB 0.620 32.408 31.823 -0.059 0.000 0.958 270 V HN 0.383 nan 8.190 nan 0.000 0.481 271 V N 5.209 125.105 119.914 -0.030 0.000 2.376 271 V HA 0.639 4.759 4.120 0.000 0.000 0.287 271 V C -0.472 175.620 176.094 -0.003 0.000 1.015 271 V CA -1.015 61.269 62.300 -0.026 0.000 0.834 271 V CB 1.055 32.855 31.823 -0.038 0.000 1.001 271 V HN 0.675 nan 8.190 nan 0.000 0.428 272 I N 3.011 123.609 120.570 0.046 0.000 2.428 272 I HA 0.897 5.068 4.170 0.000 0.000 0.296 272 I C 0.211 176.502 176.117 0.291 0.000 0.985 272 I CA -0.767 60.631 61.300 0.164 0.000 1.260 272 I CB 1.401 39.533 38.000 0.220 0.000 1.389 272 I HN 0.872 nan 8.210 nan 0.000 0.484 273 R N 3.282 123.990 120.500 0.347 0.000 2.643 273 R HA 0.838 5.178 4.340 0.000 0.000 0.269 273 R C -1.253 175.221 176.300 0.290 0.000 1.037 273 R CA -0.820 55.532 56.100 0.421 0.000 0.894 273 R CB 1.623 32.084 30.300 0.268 0.000 1.238 273 R HN 0.722 nan 8.270 nan 0.000 0.459 274 S N -0.473 115.281 115.700 0.089 0.000 2.579 274 S HA 0.119 4.589 4.470 0.000 0.000 0.272 274 S C -0.123 174.149 174.600 -0.547 0.000 1.141 274 S CA -0.669 57.278 58.200 -0.421 0.000 0.843 274 S CB 2.102 64.625 63.200 -1.129 0.000 1.122 274 S HN 0.761 nan 8.310 nan 0.000 0.468 275 D N 1.488 121.084 120.400 -1.339 0.000 2.144 275 D HA -0.108 4.532 4.640 0.000 0.000 0.199 275 D C 0.007 176.014 176.300 -0.489 0.000 0.984 275 D CA 0.944 54.216 54.000 -1.214 0.000 0.834 275 D CB 0.119 40.098 40.800 -1.368 0.000 0.955 275 D HN 0.517 nan 8.370 nan 0.000 0.465 276 N N -0.797 117.661 118.700 -0.403 0.000 2.629 276 N HA -0.025 4.715 4.740 0.000 0.000 0.277 276 N C -0.197 175.244 175.510 -0.115 0.000 1.188 276 N CA -0.385 52.564 53.050 -0.167 0.000 0.835 276 N CB 0.104 38.505 38.487 -0.143 0.000 1.420 276 N HN -0.163 nan 8.380 nan 0.000 0.542 277 F N 1.301 121.238 119.950 -0.021 0.000 2.269 277 F HA -0.078 4.449 4.527 0.000 0.000 0.301 277 F C 2.280 178.217 175.800 0.228 0.000 1.082 277 F CA 1.295 59.365 58.000 0.116 0.000 1.360 277 F CB 0.295 39.364 39.000 0.116 0.000 1.041 277 F HN 0.421 nan 8.300 nan 0.000 0.512 278 T N -1.259 113.475 114.554 0.299 0.000 2.951 278 T HA -0.158 4.192 4.350 0.000 0.000 0.268 278 T C 0.738 175.493 174.700 0.092 0.000 1.073 278 T CA 0.555 62.801 62.100 0.244 0.000 1.134 278 T CB -0.451 68.501 68.868 0.139 0.000 0.884 278 T HN 0.003 nan 8.240 nan 0.000 0.479 279 N N 2.329 121.039 118.700 0.017 0.000 2.434 279 N HA 0.100 4.840 4.740 0.000 0.000 0.272 279 N C 0.973 176.425 175.510 -0.096 0.000 1.040 279 N CA -0.458 52.559 53.050 -0.055 0.000 0.956 279 N CB 0.630 39.064 38.487 -0.088 0.000 1.108 279 N HN 0.121 nan 8.380 nan 0.000 0.481 280 N N 3.125 121.758 118.700 -0.110 0.000 2.457 280 N HA -0.087 4.653 4.740 0.000 0.000 0.180 280 N C 0.963 176.388 175.510 -0.140 0.000 1.050 280 N CA 0.566 53.526 53.050 -0.150 0.000 0.906 280 N CB -0.166 38.221 38.487 -0.167 0.000 0.968 280 N HN 0.470 nan 8.380 nan 0.000 0.445 281 A N 1.024 123.771 122.820 -0.120 0.000 2.014 281 A HA -0.014 4.306 4.320 0.000 0.000 0.218 281 A C 1.023 178.533 177.584 -0.124 0.000 1.163 281 A CA 0.538 52.511 52.037 -0.106 0.000 0.652 281 A CB -0.133 18.814 19.000 -0.087 0.000 0.808 281 A HN 0.050 nan 8.150 nan 0.000 0.449 282 K N 2.225 122.522 120.400 -0.172 0.000 2.368 282 K HA 0.192 4.512 4.320 0.000 0.000 0.282 282 K C 0.182 176.656 176.600 -0.211 0.000 1.035 282 K CA 0.239 56.385 56.287 -0.235 0.000 0.973 282 K CB 0.470 32.752 32.500 -0.364 0.000 0.957 282 K HN 0.486 nan 8.250 nan 0.000 0.474 283 T N -0.055 114.415 114.554 -0.141 0.000 2.918 283 T HA 0.405 4.756 4.350 0.000 0.000 0.302 283 T C 0.689 175.352 174.700 -0.062 0.000 1.045 283 T CA -0.601 61.461 62.100 -0.062 0.000 1.114 283 T CB 0.448 69.326 68.868 0.017 0.000 0.965 283 T HN 0.375 nan 8.240 nan 0.000 0.540 284 I N 2.538 123.098 120.570 -0.017 0.000 2.330 284 I HA 0.305 4.475 4.170 0.000 0.000 0.289 284 I C -0.569 175.614 176.117 0.110 0.000 1.001 284 I CA -1.044 60.262 61.300 0.009 0.000 1.193 284 I CB 1.167 39.201 38.000 0.058 0.000 1.345 284 I HN 0.522 nan 8.210 nan 0.000 0.461 285 I N 7.690 128.346 120.570 0.143 0.000 2.352 285 I HA 0.177 4.347 4.170 0.000 0.000 0.290 285 I C 0.023 176.193 176.117 0.088 0.000 1.036 285 I CA -0.137 61.222 61.300 0.098 0.000 1.336 285 I CB 1.215 39.247 38.000 0.054 0.000 1.407 285 I HN 0.159 nan 8.210 nan 0.000 0.497 286 V N 6.621 126.580 119.914 0.075 0.000 2.435 286 V HA 0.417 4.537 4.120 0.000 0.000 0.290 286 V C -0.035 176.071 176.094 0.020 0.000 1.030 286 V CA -0.767 61.569 62.300 0.060 0.000 0.881 286 V CB 1.391 33.263 31.823 0.082 0.000 0.983 286 V HN 0.625 nan 8.190 nan 0.000 0.445 287 Q N 3.836 123.630 119.800 -0.010 0.000 2.322 287 Q HA 0.631 4.971 4.340 0.000 0.000 0.265 287 Q C -1.456 174.536 176.000 -0.014 0.000 0.985 287 Q CA -0.575 55.214 55.803 -0.023 0.000 0.849 287 Q CB 1.941 30.640 28.738 -0.066 0.000 1.274 287 Q HN 0.663 nan 8.270 nan 0.000 0.449 288 L N 3.163 124.385 121.223 -0.003 0.000 2.322 288 L HA 0.369 4.709 4.340 0.000 0.000 0.279 288 L C 0.682 177.551 176.870 -0.001 0.000 1.036 288 L CA -0.484 54.351 54.840 -0.008 0.000 0.807 288 L CB 1.227 43.287 42.059 0.002 0.000 1.226 288 L HN 0.612 nan 8.230 nan 0.000 0.433 289 K N -0.001 120.394 120.400 -0.008 0.000 2.323 289 K HA 0.175 4.495 4.320 0.000 0.000 0.197 289 K C -0.064 176.537 176.600 0.001 0.000 1.043 289 K CA 0.414 56.701 56.287 -0.000 0.000 0.997 289 K CB 0.234 32.731 32.500 -0.005 0.000 0.807 289 K HN 0.427 nan 8.250 nan 0.000 0.497 290 E N 2.046 122.243 120.200 -0.005 0.000 2.134 290 E HA 0.148 4.498 4.350 0.000 0.000 0.278 290 E C -0.922 175.681 176.600 0.006 0.000 0.959 290 E CA -0.576 55.823 56.400 -0.002 0.000 0.783 290 E CB 1.556 31.251 29.700 -0.009 0.000 1.095 290 E HN 0.212 nan 8.360 nan 0.000 0.399 291 S N 1.451 117.154 115.700 0.006 0.000 2.488 291 S HA 0.159 4.629 4.470 0.000 0.000 0.278 291 S C 0.148 174.750 174.600 0.003 0.000 1.259 291 S CA -0.848 57.354 58.200 0.004 0.000 1.061 291 S CB 0.541 63.740 63.200 -0.001 0.000 0.910 291 S HN 0.214 nan 8.310 nan 0.000 0.491 292 V N 4.229 124.147 119.914 0.007 0.000 2.334 292 V HA 0.293 4.413 4.120 0.000 0.000 0.267 292 V C 0.593 176.659 176.094 -0.046 0.000 1.040 292 V CA -0.618 61.686 62.300 0.006 0.000 0.866 292 V CB 0.466 32.325 31.823 0.059 0.000 1.019 292 V HN 0.992 nan 8.190 nan 0.000 0.468 293 E N 4.849 125.020 120.200 -0.050 0.000 2.290 293 E HA 0.361 4.711 4.350 0.000 0.000 0.277 293 E C -0.788 175.745 176.600 -0.111 0.000 1.035 293 E CA -0.295 56.059 56.400 -0.075 0.000 0.873 293 E CB 1.013 30.680 29.700 -0.055 0.000 1.029 293 E HN 0.721 nan 8.360 nan 0.000 0.419 294 I N 4.836 125.315 120.570 -0.152 0.000 2.406 294 I HA 0.297 4.467 4.170 0.000 0.000 0.290 294 I C -1.294 174.715 176.117 -0.180 0.000 0.999 294 I CA -0.806 60.379 61.300 -0.192 0.000 1.124 294 I CB 1.045 38.883 38.000 -0.271 0.000 1.289 294 I HN 0.485 nan 8.210 nan 0.000 0.441 295 N N 7.423 126.030 118.700 -0.155 0.000 2.564 295 N HA 0.318 5.058 4.740 0.000 0.000 0.248 295 N C -1.436 173.976 175.510 -0.163 0.000 0.986 295 N CA -0.354 52.611 53.050 -0.142 0.000 0.921 295 N CB 1.459 39.885 38.487 -0.103 0.000 1.136 295 N HN 0.456 nan 8.380 nan 0.000 0.509 296 c N 1.403 119.901 118.600 -0.171 0.000 2.329 296 c HA 0.788 5.358 4.570 0.000 0.000 0.329 296 c C 0.969 174.980 174.090 -0.132 0.000 1.275 296 c CA -0.590 55.647 56.329 -0.152 0.000 1.726 296 c CB 0.293 42.764 42.510 -0.064 0.000 2.291 296 c HN 0.737 nan 8.230 nan 0.000 0.514 297 T N 0.623 115.083 114.554 -0.157 0.000 2.812 297 T HA 0.768 5.118 4.350 0.000 0.000 0.294 297 T C -1.127 173.642 174.700 0.114 0.000 1.159 297 T CA -0.781 61.307 62.100 -0.019 0.000 1.008 297 T CB 1.932 70.771 68.868 -0.048 0.000 1.289 297 T HN 0.761 nan 8.240 nan 0.000 0.514 298 R N 1.088 121.693 120.500 0.174 0.000 2.515 298 R HA 0.462 4.802 4.340 0.000 0.000 0.278 298 R C -3.160 173.227 176.300 0.145 0.000 1.107 298 R CA -1.730 54.490 56.100 0.201 0.000 0.945 298 R CB 1.781 32.198 30.300 0.195 0.000 1.219 298 R HN 0.538 nan 8.270 nan 0.000 0.434 299 P HA -0.081 nan 4.420 nan 0.000 0.274 299 P C -0.384 176.962 177.300 0.076 0.000 1.248 299 P CA 0.291 63.449 63.100 0.098 0.000 0.827 299 P CB 0.549 32.300 31.700 0.085 0.000 0.972 300 N N -0.316 118.421 118.700 0.062 0.000 3.492 300 N HA 0.122 4.862 4.740 0.000 0.000 0.352 300 N C 0.516 176.053 175.510 0.045 0.000 1.517 300 N CA -0.237 52.843 53.050 0.051 0.000 0.629 300 N CB -0.242 38.273 38.487 0.046 0.000 2.162 300 N HN 0.142 nan 8.380 nan 0.000 0.598 301 Q N -0.243 119.581 119.800 0.039 0.000 2.403 301 Q HA 0.244 4.584 4.340 0.000 0.000 0.203 301 Q C 0.271 176.293 176.000 0.038 0.000 0.932 301 Q CA 0.482 56.308 55.803 0.037 0.000 0.945 301 Q CB -0.517 28.239 28.738 0.030 0.000 1.045 301 Q HN 0.392 nan 8.270 nan 0.000 0.511 302 N N -0.388 118.335 118.700 0.038 0.000 2.666 302 N HA -0.090 4.650 4.740 0.000 0.000 0.194 302 N C 0.591 176.129 175.510 0.046 0.000 1.220 302 N CA 0.957 54.030 53.050 0.037 0.000 0.928 302 N CB 0.181 38.690 38.487 0.036 0.000 0.997 302 N HN 0.325 nan 8.380 nan 0.000 0.447 303 T N 0.698 115.284 114.554 0.053 0.000 2.545 303 T HA -0.060 4.290 4.350 0.000 0.000 0.261 303 T C 1.055 175.807 174.700 0.086 0.000 1.097 303 T CA 1.069 63.208 62.100 0.066 0.000 1.189 303 T CB 0.164 69.072 68.868 0.067 0.000 0.863 303 T HN 0.130 nan 8.240 nan 0.000 0.405 304 R N 1.105 121.663 120.500 0.097 0.000 2.604 304 R HA 0.552 4.892 4.340 0.000 0.000 0.287 304 R C 0.397 176.718 176.300 0.034 0.000 0.970 304 R CA -0.475 55.697 56.100 0.120 0.000 0.946 304 R CB 1.502 31.931 30.300 0.215 0.000 1.127 304 R HN 0.097 nan 8.270 nan 0.000 0.473 305 K N -0.677 119.709 120.400 -0.023 0.000 2.450 305 K HA 0.297 4.617 4.320 0.000 0.000 0.206 305 K C -0.651 175.869 176.600 -0.133 0.000 1.148 305 K CA 0.316 56.569 56.287 -0.056 0.000 1.014 305 K CB 0.904 33.387 32.500 -0.029 0.000 0.966 305 K HN 0.473 nan 8.250 nan 0.000 0.566 306 S N -0.303 115.234 115.700 -0.271 0.000 2.541 306 S HA 0.564 5.034 4.470 0.000 0.000 0.271 306 S C -0.978 173.288 174.600 -0.557 0.000 1.133 306 S CA -0.806 57.185 58.200 -0.349 0.000 0.876 306 S CB 1.700 64.719 63.200 -0.302 0.000 1.105 306 S HN 0.095 nan 8.310 nan 0.000 0.470 307 I N 1.675 122.048 120.570 -0.328 0.000 2.797 307 I HA 0.525 4.695 4.170 0.000 0.000 0.307 307 I C -1.125 174.935 176.117 -0.095 0.000 1.033 307 I CA -0.860 60.389 61.300 -0.084 0.000 1.071 307 I CB 1.758 39.771 38.000 0.022 0.000 1.255 307 I HN 0.590 nan 8.210 nan 0.000 0.445 308 H N 3.677 122.783 119.070 0.060 0.000 2.658 308 H HA 0.473 5.029 4.556 0.000 0.000 0.337 308 H C -0.428 174.980 175.328 0.133 0.000 1.009 308 H CA -0.587 55.453 56.048 -0.014 0.000 1.231 308 H CB 1.255 30.818 29.762 -0.332 0.000 1.508 308 H HN 0.217 nan 8.280 nan 0.000 0.517 313 P HA 0.230 nan 4.420 nan 0.000 0.257 313 P C 1.110 178.443 177.300 0.055 0.000 1.227 313 P CA 1.547 64.682 63.100 0.059 0.000 0.981 313 P CB 0.439 32.167 31.700 0.047 0.000 1.044 314 G N 2.983 111.811 108.800 0.047 0.000 2.163 314 G HA2 -0.183 3.777 3.960 0.000 0.000 0.213 314 G HA3 -0.183 3.777 3.960 0.000 0.000 0.213 314 G C -0.033 174.881 174.900 0.024 0.000 0.991 314 G CA -0.090 45.029 45.100 0.030 0.000 0.653 314 G HN 0.834 nan 8.290 nan 0.000 0.518 315 R N -1.609 118.920 120.500 0.049 0.000 2.728 315 R HA 0.762 5.103 4.340 0.000 0.000 0.259 315 R C -0.695 175.670 176.300 0.108 0.000 1.057 315 R CA -0.349 55.765 56.100 0.024 0.000 0.908 315 R CB 0.501 30.791 30.300 -0.016 0.000 1.259 315 R HN 1.430 nan 8.270 nan 0.000 0.472 316 A N 1.740 124.579 122.820 0.032 0.000 2.485 316 A HA 0.913 5.233 4.320 0.000 0.000 0.292 316 A C -1.615 176.006 177.584 0.060 0.000 1.147 316 A CA -0.775 51.375 52.037 0.189 0.000 0.750 316 A CB 1.325 20.401 19.000 0.127 0.000 1.331 316 A HN 0.441 nan 8.150 nan 0.000 0.419 317 F N -1.350 118.709 119.950 0.180 0.000 2.588 317 F HA 0.597 5.124 4.527 0.000 0.000 0.314 317 F C -0.831 175.221 175.800 0.420 0.000 1.069 317 F CA -0.468 57.675 58.000 0.237 0.000 0.931 317 F CB 1.203 40.400 39.000 0.327 0.000 1.260 317 F HN 0.550 nan 8.300 nan 0.000 0.465 318 Y N 0.122 120.534 120.300 0.187 0.000 3.038 318 Y HA -0.185 4.365 4.550 0.000 0.000 0.176 318 Y C 0.491 176.439 175.900 0.080 0.000 1.628 318 Y CA 0.666 58.841 58.100 0.125 0.000 1.020 318 Y CB -2.385 36.169 38.460 0.156 0.000 1.423 318 Y HN 0.659 nan 8.280 nan 0.000 0.418 319 T N -2.968 111.666 114.554 0.132 0.000 3.328 319 T HA 0.062 4.412 4.350 0.000 0.000 0.297 319 T C 0.810 175.531 174.700 0.035 0.000 0.882 319 T CA 0.438 62.590 62.100 0.087 0.000 0.906 319 T CB 0.428 69.342 68.868 0.076 0.000 1.210 319 T HN 0.477 nan 8.240 nan 0.000 0.631 320 T N 0.464 115.022 114.554 0.006 0.000 3.218 320 T HA 0.492 4.842 4.350 0.000 0.000 0.241 320 T C 0.822 175.517 174.700 -0.009 0.000 0.929 320 T CA -0.474 61.617 62.100 -0.015 0.000 0.979 320 T CB -0.029 68.810 68.868 -0.048 0.000 1.129 320 T HN 0.261 nan 8.240 nan 0.000 0.559 321 G N 2.663 111.471 108.800 0.013 0.000 2.358 321 G HA2 0.514 4.474 3.960 0.000 0.000 0.273 321 G HA3 0.514 4.474 3.960 0.000 0.000 0.273 321 G C 0.497 175.402 174.900 0.008 0.000 1.215 321 G CA -0.868 44.242 45.100 0.015 0.000 0.910 321 G HN 1.504 nan 8.290 nan 0.000 0.467 322 I N 0.346 120.913 120.570 -0.004 0.000 6.421 322 I HA -0.181 3.989 4.170 0.000 0.000 0.126 322 I C -0.540 175.576 176.117 -0.001 0.000 1.825 322 I CA -0.914 60.384 61.300 -0.003 0.000 2.037 322 I CB -1.930 36.069 38.000 -0.001 0.000 3.486 322 I HN 0.305 nan 8.210 nan 0.000 0.169 323 I N 4.438 125.006 120.570 -0.003 0.000 3.209 323 I HA 0.132 4.303 4.170 0.000 0.000 0.288 323 I C 1.390 177.506 176.117 -0.002 0.000 1.182 323 I CA 1.628 62.926 61.300 -0.003 0.000 1.472 323 I CB -1.648 36.349 38.000 -0.005 0.000 1.515 323 I HN 0.791 nan 8.210 nan 0.000 0.646 324 G N 6.160 114.960 108.800 -0.000 0.000 3.183 324 G HA2 0.410 4.370 3.960 0.000 0.000 0.247 324 G HA3 0.410 4.370 3.960 0.000 0.000 0.247 324 G C -0.982 173.919 174.900 0.002 0.000 1.211 324 G CA -0.427 44.673 45.100 0.001 0.000 0.835 324 G HN 0.395 nan 8.290 nan 0.000 0.604 325 D N 1.858 122.261 120.400 0.005 0.000 2.472 325 D HA 0.221 4.861 4.640 0.000 0.000 0.234 325 D C 1.084 177.390 176.300 0.010 0.000 1.088 325 D CA -0.345 53.659 54.000 0.006 0.000 0.882 325 D CB 1.505 42.310 40.800 0.009 0.000 1.037 325 D HN 0.352 nan 8.370 nan 0.000 0.520 326 I N -1.151 119.424 120.570 0.007 0.000 3.860 326 I HA 0.119 4.289 4.170 0.000 0.000 0.319 326 I C 0.741 176.860 176.117 0.004 0.000 1.279 326 I CA 0.064 61.371 61.300 0.011 0.000 1.220 326 I CB -0.153 37.854 38.000 0.012 0.000 1.027 326 I HN -0.062 nan 8.210 nan 0.000 0.428 327 R N 1.665 122.160 120.500 -0.008 0.000 2.586 327 R HA 0.308 4.648 4.340 0.000 0.000 0.306 327 R C 0.366 176.647 176.300 -0.032 0.000 1.079 327 R CA -0.145 55.934 56.100 -0.034 0.000 1.083 327 R CB 0.234 30.510 30.300 -0.041 0.000 1.306 327 R HN 0.466 nan 8.270 nan 0.000 0.567 328 Q N 1.113 120.918 119.800 0.009 0.000 2.230 328 Q HA 0.608 4.948 4.340 0.000 0.000 0.253 328 Q C -1.186 174.878 176.000 0.106 0.000 0.919 328 Q CA -0.385 55.448 55.803 0.049 0.000 0.908 328 Q CB 1.561 30.331 28.738 0.053 0.000 1.245 328 Q HN 0.255 nan 8.270 nan 0.000 0.437 329 A N 2.839 125.767 122.820 0.181 0.000 2.564 329 A HA 0.748 5.068 4.320 0.000 0.000 0.288 329 A C -1.759 176.066 177.584 0.403 0.000 1.164 329 A CA -0.668 51.567 52.037 0.330 0.000 0.712 329 A CB 1.586 20.837 19.000 0.418 0.000 1.303 329 A HN 0.957 nan 8.150 nan 0.000 0.418 330 H N -1.759 117.431 119.070 0.201 0.000 3.046 330 H HA 0.700 5.256 4.556 0.000 0.000 0.361 330 H C -1.352 174.054 175.328 0.130 0.000 1.235 330 H CA -0.881 55.258 56.048 0.151 0.000 1.146 330 H CB 0.624 30.446 29.762 0.099 0.000 1.859 330 H HN 0.740 nan 8.280 nan 0.000 0.548 331 c N 1.380 120.012 118.600 0.053 0.000 2.505 331 c HA 0.610 5.180 4.570 0.000 0.000 0.358 331 c C -0.038 174.025 174.090 -0.045 0.000 1.226 331 c CA -0.564 55.732 56.329 -0.056 0.000 1.900 331 c CB 1.326 43.821 42.510 -0.025 0.000 2.306 331 c HN 0.820 nan 8.230 nan 0.000 0.512 332 N N 0.969 119.616 118.700 -0.089 0.000 2.369 332 N HA 0.728 5.468 4.740 0.000 0.000 0.287 332 N C -1.444 174.007 175.510 -0.099 0.000 1.067 332 N CA -0.224 52.789 53.050 -0.063 0.000 0.888 332 N CB 1.746 40.215 38.487 -0.030 0.000 1.616 332 N HN 0.802 nan 8.380 nan 0.000 0.482 333 I N -1.771 118.738 120.570 -0.103 0.000 2.969 333 I HA 0.567 4.737 4.170 0.000 0.000 0.307 333 I C -0.115 175.974 176.117 -0.048 0.000 1.149 333 I CA -0.863 60.370 61.300 -0.112 0.000 1.008 333 I CB 2.011 39.879 38.000 -0.220 0.000 1.232 333 I HN 0.105 nan 8.210 nan 0.000 0.435 334 S N 2.165 117.857 115.700 -0.012 0.000 2.465 334 S HA 0.158 4.628 4.470 0.000 0.000 0.280 334 S C 0.905 175.551 174.600 0.076 0.000 1.232 334 S CA -0.390 57.826 58.200 0.026 0.000 1.066 334 S CB 0.910 64.126 63.200 0.028 0.000 0.929 334 S HN 0.690 nan 8.310 nan 0.000 0.494 335 R N 3.875 124.417 120.500 0.071 0.000 2.081 335 R HA -0.101 4.239 4.340 0.000 0.000 0.235 335 R C 2.109 178.475 176.300 0.109 0.000 1.131 335 R CA 1.893 58.058 56.100 0.109 0.000 0.960 335 R CB -0.683 29.661 30.300 0.073 0.000 0.856 335 R HN 0.724 nan 8.270 nan 0.000 0.436 336 A N 0.389 123.250 122.820 0.068 0.000 1.929 336 A HA -0.070 4.250 4.320 0.000 0.000 0.216 336 A C 1.865 179.477 177.584 0.046 0.000 1.176 336 A CA 1.206 53.272 52.037 0.047 0.000 0.628 336 A CB -0.298 18.720 19.000 0.030 0.000 0.816 336 A HN 0.151 nan 8.150 nan 0.000 0.444 337 K N -1.068 119.370 120.400 0.064 0.000 2.103 337 K HA -0.107 4.213 4.320 0.000 0.000 0.204 337 K C 1.889 178.547 176.600 0.095 0.000 1.052 337 K CA 0.862 57.185 56.287 0.060 0.000 0.945 337 K CB -0.362 32.173 32.500 0.058 0.000 0.722 337 K HN 0.851 nan 8.250 nan 0.000 0.443 338 W N 1.938 123.191 121.300 -0.078 0.000 2.409 338 W HA -0.188 4.472 4.660 0.000 0.000 0.299 338 W C 1.453 177.902 176.519 -0.118 0.000 1.203 338 W CA 1.158 58.431 57.345 -0.120 0.000 1.298 338 W CB -0.118 29.262 29.460 -0.133 0.000 1.127 338 W HN 0.121 nan 8.180 nan 0.000 0.528 339 N N 0.774 119.383 118.700 -0.150 0.000 2.244 339 N HA -0.186 4.554 4.740 0.000 0.000 0.183 339 N C 1.402 176.808 175.510 -0.172 0.000 1.016 339 N CA 1.849 54.779 53.050 -0.200 0.000 0.866 339 N CB -0.515 37.970 38.487 -0.003 0.000 0.980 339 N HN 0.037 nan 8.380 nan 0.000 0.430 340 D N -1.184 119.141 120.400 -0.124 0.000 2.123 340 D HA -0.085 4.555 4.640 0.000 0.000 0.200 340 D C 1.593 177.769 176.300 -0.207 0.000 0.976 340 D CA 1.607 55.542 54.000 -0.108 0.000 0.831 340 D CB -0.129 40.638 40.800 -0.055 0.000 0.974 340 D HN 0.474 nan 8.370 nan 0.000 0.469 341 T N -0.447 113.953 114.554 -0.255 0.000 2.995 341 T HA -0.041 4.309 4.350 0.000 0.000 0.269 341 T C 2.219 176.606 174.700 -0.521 0.000 1.091 341 T CA 0.255 62.176 62.100 -0.298 0.000 1.128 341 T CB -0.291 68.459 68.868 -0.196 0.000 0.891 341 T HN 0.067 nan 8.240 nan 0.000 0.492 342 L N 0.323 121.085 121.223 -0.769 0.000 2.156 342 L HA 0.114 4.454 4.340 0.000 0.000 0.208 342 L C 2.840 179.166 176.870 -0.907 0.000 1.095 342 L CA 1.203 55.435 54.840 -1.013 0.000 0.770 342 L CB -0.274 41.080 42.059 -1.174 0.000 0.914 342 L HN 0.223 nan 8.230 nan 0.000 0.439 343 K N -0.395 119.574 120.400 -0.719 0.000 2.057 343 K HA -0.225 4.095 4.320 0.000 0.000 0.206 343 K C 1.997 178.313 176.600 -0.473 0.000 1.050 343 K CA 1.452 57.300 56.287 -0.730 0.000 0.935 343 K CB 0.024 32.379 32.500 -0.242 0.000 0.715 343 K HN 0.301 nan 8.250 nan 0.000 0.439 344 Q N 0.405 120.005 119.800 -0.334 0.000 2.291 344 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 344 Q C 1.827 177.684 176.000 -0.239 0.000 0.976 344 Q CA 1.119 56.784 55.803 -0.231 0.000 0.875 344 Q CB 0.058 28.694 28.738 -0.169 0.000 0.927 344 Q HN 0.395 nan 8.270 nan 0.000 0.450 345 I N -1.010 119.370 120.570 -0.318 0.000 2.333 345 I HA -0.208 3.963 4.170 0.000 0.000 0.246 345 I C 1.846 177.810 176.117 -0.256 0.000 1.106 345 I CA 0.618 61.769 61.300 -0.249 0.000 1.411 345 I CB -0.073 37.766 38.000 -0.268 0.000 1.082 345 I HN 0.037 nan 8.210 nan 0.000 0.420 346 V N 1.111 120.800 119.914 -0.375 0.000 2.358 346 V HA -0.253 3.867 4.120 0.000 0.000 0.246 346 V C 2.415 178.377 176.094 -0.220 0.000 1.047 346 V CA 1.367 63.458 62.300 -0.349 0.000 1.035 346 V CB -0.447 31.044 31.823 -0.553 0.000 0.658 346 V HN 0.298 nan 8.190 nan 0.000 0.452 347 I N -0.053 120.395 120.570 -0.203 0.000 2.208 347 I HA -0.181 3.989 4.170 0.000 0.000 0.245 347 I C 2.392 178.442 176.117 -0.112 0.000 1.097 347 I CA 1.692 62.917 61.300 -0.125 0.000 1.363 347 I CB -0.988 36.945 38.000 -0.111 0.000 1.051 347 I HN 0.333 nan 8.210 nan 0.000 0.413 348 K N 0.218 120.543 120.400 -0.126 0.000 2.305 348 K HA 0.092 4.412 4.320 0.000 0.000 0.199 348 K C 2.151 178.676 176.600 -0.124 0.000 1.047 348 K CA 0.432 56.651 56.287 -0.114 0.000 0.976 348 K CB -0.042 32.400 32.500 -0.097 0.000 0.765 348 K HN 0.328 nan 8.250 nan 0.000 0.474 349 L N 1.266 122.408 121.223 -0.134 0.000 2.109 349 L HA -0.077 4.263 4.340 0.000 0.000 0.207 349 L C 2.470 179.315 176.870 -0.042 0.000 1.086 349 L CA 0.960 55.730 54.840 -0.117 0.000 0.760 349 L CB -0.187 41.696 42.059 -0.293 0.000 0.910 349 L HN 0.178 nan 8.230 nan 0.000 0.437 350 R N -0.222 120.243 120.500 -0.059 0.000 2.276 350 R HA -0.108 4.232 4.340 0.000 0.000 0.203 350 R C 1.486 177.762 176.300 -0.040 0.000 1.017 350 R CA 0.768 56.865 56.100 -0.005 0.000 1.010 350 R CB -0.263 30.033 30.300 -0.006 0.000 0.900 350 R HN 0.366 nan 8.270 nan 0.000 0.469 351 E N 0.263 120.409 120.200 -0.090 0.000 2.358 351 E HA -0.075 4.275 4.350 0.000 0.000 0.195 351 E C 1.591 178.076 176.600 -0.191 0.000 1.010 351 E CA 0.419 56.748 56.400 -0.119 0.000 0.856 351 E CB 0.363 29.991 29.700 -0.119 0.000 0.795 351 E HN 0.291 nan 8.360 nan 0.000 0.504 352 Q N -1.087 118.560 119.800 -0.255 0.000 2.402 352 Q HA 0.105 4.445 4.340 0.000 0.000 0.231 352 Q C -0.450 175.180 176.000 -0.617 0.000 0.888 352 Q CA 0.378 55.883 55.803 -0.496 0.000 0.938 352 Q CB 0.815 29.114 28.738 -0.731 0.000 1.086 352 Q HN 0.136 nan 8.270 nan 0.000 0.543 353 F N 1.456 121.354 119.950 -0.086 0.000 2.686 353 F HA 0.260 4.787 4.527 0.000 0.000 0.365 353 F C 0.065 175.857 175.800 -0.014 0.000 1.196 353 F CA -0.814 57.174 58.000 -0.020 0.000 1.198 353 F CB 1.216 40.250 39.000 0.057 0.000 1.454 353 F HN -0.159 nan 8.300 nan 0.000 0.539 354 E N 1.716 121.978 120.200 0.104 0.000 2.280 354 E HA 0.516 4.866 4.350 0.000 0.000 0.261 354 E C -0.038 176.610 176.600 0.080 0.000 1.088 354 E CA -0.142 56.298 56.400 0.067 0.000 0.915 354 E CB 0.634 30.343 29.700 0.014 0.000 1.141 354 E HN 0.474 nan 8.360 nan 0.000 0.433 358 T N 1.630 116.218 114.554 0.057 0.000 2.791 358 T HA 0.455 4.805 4.350 0.000 0.000 0.288 358 T C -0.179 174.569 174.700 0.081 0.000 0.999 358 T CA -0.559 61.582 62.100 0.069 0.000 0.952 358 T CB 0.279 69.179 68.868 0.054 0.000 0.938 358 T HN 0.220 nan 8.240 nan 0.000 0.444 359 I N 4.416 125.039 120.570 0.089 0.000 2.363 359 I HA 0.242 4.412 4.170 0.000 0.000 0.292 359 I C 0.016 176.158 176.117 0.041 0.000 1.075 359 I CA -0.030 61.285 61.300 0.026 0.000 1.333 359 I CB 0.419 38.319 38.000 -0.166 0.000 1.415 359 I HN 0.297 nan 8.210 nan 0.000 0.502 360 V N 6.852 126.763 119.914 -0.004 0.000 2.628 360 V HA 0.465 4.585 4.120 0.000 0.000 0.306 360 V C -0.480 175.563 176.094 -0.086 0.000 1.045 360 V CA -0.782 61.548 62.300 0.050 0.000 0.905 360 V CB 1.655 33.516 31.823 0.062 0.000 0.997 360 V HN 0.291 nan 8.190 nan 0.000 0.436 361 F N 3.446 123.558 119.950 0.270 0.000 2.426 361 F HA 0.548 5.075 4.527 0.000 0.000 0.348 361 F C 0.437 176.366 175.800 0.216 0.000 1.124 361 F CA -0.164 58.009 58.000 0.288 0.000 1.008 361 F CB 1.396 40.602 39.000 0.343 0.000 1.139 361 F HN 0.481 nan 8.300 nan 0.000 0.452 362 N N 1.146 120.024 118.700 0.297 0.000 2.469 362 N HA 0.268 5.008 4.740 0.000 0.000 0.286 362 N C -0.586 174.986 175.510 0.103 0.000 1.275 362 N CA -0.596 52.505 53.050 0.085 0.000 0.790 362 N CB 1.271 39.687 38.487 -0.119 0.000 1.446 362 N HN 0.671 nan 8.380 nan 0.000 0.501 363 H N -0.835 118.343 119.070 0.179 0.000 2.598 363 H HA 0.238 4.794 4.556 0.000 0.000 0.371 363 H C 0.178 175.550 175.328 0.073 0.000 1.468 363 H CA -0.292 55.838 56.048 0.137 0.000 1.454 363 H CB -0.279 29.557 29.762 0.123 0.000 1.579 363 H HN 0.196 nan 8.280 nan 0.000 0.611 364 S N -0.498 115.388 115.700 0.309 0.000 2.531 364 S HA 0.064 4.534 4.470 0.000 0.000 0.279 364 S C 1.201 175.951 174.600 0.251 0.000 1.305 364 S CA -0.172 58.137 58.200 0.182 0.000 1.058 364 S CB -0.177 63.083 63.200 0.101 0.000 0.899 364 S HN 0.744 nan 8.310 nan 0.000 0.493 365 S N 3.646 119.434 115.700 0.148 0.000 2.469 365 S HA 0.306 4.776 4.470 0.000 0.000 0.238 365 S C 1.062 175.714 174.600 0.087 0.000 0.998 365 S CA 0.280 58.556 58.200 0.126 0.000 0.957 365 S CB -0.721 62.511 63.200 0.053 0.000 0.764 365 S HN 1.479 nan 8.310 nan 0.000 0.514 366 G N -1.508 107.330 108.800 0.064 0.000 2.347 366 G HA2 0.541 4.501 3.960 0.000 0.000 0.321 366 G HA3 0.541 4.501 3.960 0.000 0.000 0.321 366 G C -0.273 174.645 174.900 0.030 0.000 1.412 366 G CA -0.377 44.746 45.100 0.038 0.000 0.990 366 G HN 1.544 nan 8.290 nan 0.000 0.637 367 G N -0.709 108.105 108.800 0.023 0.000 2.280 367 G HA2 0.368 4.328 3.960 0.000 0.000 0.277 367 G HA3 0.368 4.328 3.960 0.000 0.000 0.277 367 G C -1.097 173.818 174.900 0.026 0.000 1.288 367 G CA 0.091 45.205 45.100 0.023 0.000 1.075 367 G HN 1.032 nan 8.290 nan 0.000 0.480 368 D N 1.479 121.899 120.400 0.034 0.000 2.424 368 D HA 0.295 4.935 4.640 0.000 0.000 0.244 368 D C -1.274 175.064 176.300 0.063 0.000 1.134 368 D CA -0.571 53.453 54.000 0.041 0.000 0.881 368 D CB 1.540 42.373 40.800 0.054 0.000 1.191 368 D HN -0.007 nan 8.370 nan 0.000 0.445 369 P HA -0.159 nan 4.420 nan 0.000 0.219 369 P C 0.791 178.236 177.300 0.242 0.000 1.144 369 P CA 1.135 64.275 63.100 0.066 0.000 0.806 369 P CB 0.372 32.011 31.700 -0.101 0.000 0.771 370 E N -1.214 119.149 120.200 0.272 0.000 2.208 370 E HA -0.085 4.265 4.350 0.000 0.000 0.193 370 E C 1.752 178.453 176.600 0.169 0.000 0.988 370 E CA 0.896 57.485 56.400 0.315 0.000 0.828 370 E CB -0.537 29.313 29.700 0.250 0.000 0.763 370 E HN 0.325 nan 8.360 nan 0.000 0.478 371 I N -0.879 119.766 120.570 0.126 0.000 2.628 371 I HA -0.112 4.058 4.170 0.000 0.000 0.255 371 I C 1.884 178.054 176.117 0.088 0.000 1.119 371 I CA 0.252 61.602 61.300 0.083 0.000 1.448 371 I CB -0.071 37.964 38.000 0.057 0.000 1.133 371 I HN -0.075 nan 8.210 nan 0.000 0.438 372 V N 0.983 120.955 119.914 0.098 0.000 2.392 372 V HA -0.148 3.972 4.120 0.000 0.000 0.249 372 V C 1.149 177.319 176.094 0.127 0.000 1.059 372 V CA 1.348 63.704 62.300 0.094 0.000 1.051 372 V CB -0.610 31.257 31.823 0.073 0.000 0.658 372 V HN 0.308 nan 8.190 nan 0.000 0.455 373 M N -0.677 119.030 119.600 0.179 0.000 2.528 373 M HA 0.357 4.837 4.480 0.000 0.000 0.321 373 M C -0.277 176.158 176.300 0.225 0.000 1.153 373 M CA -0.811 54.624 55.300 0.225 0.000 0.951 373 M CB 1.539 34.313 32.600 0.291 0.000 1.705 373 M HN 0.138 nan 8.290 nan 0.000 0.451 374 H N 2.088 121.248 119.070 0.149 0.000 3.289 374 H HA 0.163 4.719 4.556 0.000 0.000 0.248 374 H C -0.553 174.872 175.328 0.162 0.000 1.175 374 H CA -0.164 55.967 56.048 0.138 0.000 1.496 374 H CB 0.101 29.946 29.762 0.139 0.000 1.571 374 H HN 0.545 nan 8.280 nan 0.000 0.495 375 S N 5.578 121.138 115.700 -0.233 0.000 2.480 375 S HA 0.580 5.050 4.470 0.000 0.000 0.286 375 S C -0.538 173.886 174.600 -0.292 0.000 1.180 375 S CA -0.667 57.288 58.200 -0.408 0.000 1.075 375 S CB 0.673 63.610 63.200 -0.439 0.000 0.996 375 S HN 0.586 nan 8.310 nan 0.000 0.487 376 F N -0.686 119.020 119.950 -0.406 0.000 2.779 376 F HA 0.715 5.242 4.527 0.000 0.000 0.316 376 F C -1.625 174.098 175.800 -0.128 0.000 1.164 376 F CA -1.183 56.657 58.000 -0.266 0.000 0.924 376 F CB 1.258 40.064 39.000 -0.324 0.000 1.348 376 F HN 0.642 nan 8.300 nan 0.000 0.467 377 N N 0.852 119.558 118.700 0.009 0.000 2.310 377 N HA 0.590 5.331 4.740 0.000 0.000 0.292 377 N C -1.772 173.770 175.510 0.054 0.000 1.049 377 N CA -0.445 52.503 53.050 -0.170 0.000 0.849 377 N CB 1.798 39.963 38.487 -0.536 0.000 1.532 377 N HN 1.270 nan 8.380 nan 0.000 0.479 378 c N -1.030 117.610 118.600 0.067 0.000 2.716 378 c HA 0.875 5.445 4.570 0.000 0.000 0.366 378 c C 1.092 175.243 174.090 0.101 0.000 1.073 378 c CA 0.230 56.615 56.329 0.093 0.000 1.260 378 c CB 0.348 42.917 42.510 0.098 0.000 1.755 378 c HN 1.156 nan 8.230 nan 0.000 0.475 379 G N 1.632 110.462 108.800 0.050 0.000 2.217 379 G HA2 0.295 4.255 3.960 0.000 0.000 0.246 379 G HA3 0.295 4.255 3.960 0.000 0.000 0.246 379 G C 1.307 176.218 174.900 0.019 0.000 0.990 379 G CA 1.200 46.329 45.100 0.049 0.000 0.627 379 G HN 2.978 nan 8.290 nan 0.000 0.522 380 G N -1.285 107.493 108.800 -0.038 0.000 2.205 380 G HA2 -0.046 3.914 3.960 0.000 0.000 0.180 380 G HA3 -0.046 3.914 3.960 0.000 0.000 0.180 380 G C -0.179 174.651 174.900 -0.117 0.000 1.004 380 G CA 0.663 45.714 45.100 -0.081 0.000 0.670 380 G HN 0.945 nan 8.290 nan 0.000 0.496 381 E N 0.008 120.144 120.200 -0.108 0.000 2.191 381 E HA 0.638 4.988 4.350 0.000 0.000 0.274 381 E C -0.835 175.623 176.600 -0.238 0.000 0.948 381 E CA -0.818 55.509 56.400 -0.121 0.000 0.802 381 E CB 0.989 30.561 29.700 -0.214 0.000 1.137 381 E HN 0.111 nan 8.360 nan 0.000 0.397 382 F N 2.232 122.038 119.950 -0.240 0.000 2.350 382 F HA 0.289 4.816 4.527 0.000 0.000 0.365 382 F C 0.201 175.794 175.800 -0.345 0.000 1.122 382 F CA -0.595 57.272 58.000 -0.222 0.000 1.139 382 F CB 0.088 39.026 39.000 -0.104 0.000 1.220 382 F HN 0.263 nan 8.300 nan 0.000 0.499 383 F N 2.518 122.122 119.950 -0.577 0.000 2.382 383 F HA 0.331 4.858 4.527 0.000 0.000 0.331 383 F C -0.354 175.093 175.800 -0.589 0.000 1.121 383 F CA -0.721 56.928 58.000 -0.584 0.000 1.183 383 F CB 0.522 38.822 39.000 -1.166 0.000 1.207 383 F HN 0.290 nan 8.300 nan 0.000 0.555 384 Y N 1.136 121.468 120.300 0.055 0.000 2.592 384 Y HA 0.330 4.880 4.550 0.000 0.000 0.354 384 Y C -0.592 175.400 175.900 0.152 0.000 1.063 384 Y CA -1.006 57.146 58.100 0.088 0.000 1.205 384 Y CB 0.797 39.286 38.460 0.049 0.000 1.106 384 Y HN 0.453 nan 8.280 nan 0.000 0.649 385 c N 1.344 120.134 118.600 0.318 0.000 2.527 385 c HA 0.157 4.727 4.570 0.000 0.000 0.396 385 c C 0.958 175.210 174.090 0.270 0.000 1.289 385 c CA -0.754 55.765 56.329 0.317 0.000 2.047 385 c CB -0.253 42.490 42.510 0.388 0.000 2.568 385 c HN 0.766 nan 8.230 nan 0.000 0.573 386 N N 1.429 120.255 118.700 0.209 0.000 2.405 386 N HA 0.080 4.820 4.740 0.000 0.000 0.260 386 N C 0.706 176.322 175.510 0.177 0.000 1.152 386 N CA -0.141 53.014 53.050 0.175 0.000 0.948 386 N CB 0.550 39.117 38.487 0.135 0.000 1.111 386 N HN 0.851 nan 8.380 nan 0.000 0.485 387 S N 2.224 118.045 115.700 0.202 0.000 2.582 387 S HA 0.219 4.689 4.470 0.000 0.000 0.249 387 S C 1.163 175.949 174.600 0.310 0.000 1.072 387 S CA -0.521 57.829 58.200 0.249 0.000 1.115 387 S CB 0.702 64.071 63.200 0.282 0.000 0.790 387 S HN 0.596 nan 8.310 nan 0.000 0.459 388 A N 2.452 125.417 122.820 0.242 0.000 1.874 388 A HA -0.096 4.224 4.320 0.000 0.000 0.214 388 A C 2.367 180.116 177.584 0.275 0.000 1.189 388 A CA 1.096 53.295 52.037 0.270 0.000 0.615 388 A CB -0.567 18.549 19.000 0.194 0.000 0.830 388 A HN 0.762 nan 8.150 nan 0.000 0.443 389 Q N -0.295 119.629 119.800 0.205 0.000 2.172 389 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 389 Q C 1.895 178.012 176.000 0.195 0.000 0.964 389 Q CA 1.137 57.046 55.803 0.176 0.000 0.855 389 Q CB -0.504 28.304 28.738 0.117 0.000 0.918 389 Q HN 0.549 nan 8.270 nan 0.000 0.444 390 L N -0.198 121.131 121.223 0.177 0.000 2.042 390 L HA -0.082 4.258 4.340 0.000 0.000 0.210 390 L C 0.555 177.514 176.870 0.149 0.000 1.076 390 L CA 0.957 55.859 54.840 0.103 0.000 0.749 390 L CB -0.007 41.981 42.059 -0.119 0.000 0.893 390 L HN 0.177 nan 8.230 nan 0.000 0.432 391 F N -0.106 120.013 119.950 0.282 0.000 2.434 391 F HA 0.284 4.811 4.527 0.000 0.000 0.316 391 F C 0.316 176.294 175.800 0.295 0.000 1.222 391 F CA -0.361 57.803 58.000 0.274 0.000 1.207 391 F CB -0.046 39.133 39.000 0.298 0.000 1.466 391 F HN -0.022 nan 8.300 nan 0.000 0.545 392 N N 1.776 120.691 118.700 0.357 0.000 2.675 392 N HA 0.329 5.069 4.740 0.000 0.000 0.254 392 N C -1.413 174.249 175.510 0.254 0.000 1.224 392 N CA 0.009 53.238 53.050 0.299 0.000 0.777 392 N CB 0.682 39.310 38.487 0.234 0.000 1.256 392 N HN 0.302 nan 8.380 nan 0.000 0.531 393 S N 0.286 116.188 115.700 0.337 0.000 2.556 393 S HA 0.337 4.807 4.470 0.000 0.000 0.280 393 S C -0.913 173.890 174.600 0.337 0.000 1.141 393 S CA -0.719 57.633 58.200 0.254 0.000 0.883 393 S CB 1.601 64.975 63.200 0.291 0.000 1.103 393 S HN 0.088 nan 8.310 nan 0.000 0.453 394 T N 2.355 116.943 114.554 0.056 0.000 2.829 394 T HA 0.596 4.946 4.350 0.000 0.000 0.282 394 T C -1.394 173.246 174.700 -0.099 0.000 0.990 394 T CA -0.246 61.911 62.100 0.095 0.000 1.028 394 T CB 0.233 69.114 68.868 0.022 0.000 0.951 394 T HN 0.640 nan 8.240 nan 0.000 0.460 395 W N 3.743 125.080 121.300 0.061 0.000 2.499 395 W HA 0.460 5.120 4.660 0.000 0.000 0.320 395 W C 0.715 177.243 176.519 0.016 0.000 1.010 395 W CA -0.849 56.520 57.345 0.039 0.000 1.267 395 W CB 0.675 30.170 29.460 0.057 0.000 1.316 395 W HN 0.775 nan 8.180 nan 0.000 0.431 396 N N 1.237 120.031 118.700 0.158 0.000 1.900 396 N HA 0.076 4.816 4.740 0.000 0.000 0.227 396 N C -0.464 175.086 175.510 0.067 0.000 1.411 396 N CA -0.116 52.996 53.050 0.103 0.000 0.780 396 N CB 0.527 39.053 38.487 0.064 0.000 1.082 396 N HN 0.575 nan 8.380 nan 0.000 0.505 402 T N 2.369 116.959 114.554 0.059 0.000 3.198 402 T HA 0.278 4.628 4.350 0.000 0.000 0.352 402 T C 0.183 174.905 174.700 0.037 0.000 1.197 402 T CA -0.310 61.833 62.100 0.071 0.000 1.427 402 T CB 1.531 70.436 68.868 0.061 0.000 0.983 402 T HN 0.586 nan 8.240 nan 0.000 0.560 403 E N 1.831 122.050 120.200 0.032 0.000 3.859 403 E HA 0.642 4.992 4.350 0.000 0.000 0.231 403 E C -0.257 176.353 176.600 0.017 0.000 1.100 403 E CA -0.084 56.325 56.400 0.015 0.000 0.872 403 E CB 1.213 30.914 29.700 0.002 0.000 2.962 403 E HN 0.700 nan 8.360 nan 0.000 0.546 404 G N 0.388 109.195 108.800 0.012 0.000 3.373 404 G HA2 0.002 3.962 3.960 0.000 0.000 0.685 404 G HA3 0.002 3.962 3.960 0.000 0.000 0.685 404 G C -0.331 174.572 174.900 0.005 0.000 1.166 404 G CA 0.103 45.209 45.100 0.011 0.000 1.063 404 G HN 0.327 nan 8.290 nan 0.000 0.481 405 S N 1.024 116.725 115.700 0.003 0.000 4.772 405 S HA 0.445 4.915 4.470 0.000 0.000 0.177 405 S C 0.167 174.768 174.600 0.001 0.000 1.117 405 S CA 0.519 58.720 58.200 0.001 0.000 1.250 405 S CB 0.890 64.090 63.200 -0.001 0.000 1.749 405 S HN 1.456 nan 8.310 nan 0.000 0.589 406 N N 1.665 120.365 118.700 0.000 0.000 5.024 406 N HA 0.155 4.895 4.740 0.000 0.000 0.160 406 N C -2.718 172.792 175.510 -0.001 0.000 1.071 406 N CA -0.012 53.038 53.050 0.001 0.000 1.071 406 N CB 0.570 39.058 38.487 0.002 0.000 1.562 406 N HN 0.279 nan 8.380 nan 0.000 0.985 407 N N 1.552 120.252 118.700 0.000 0.000 2.336 407 N HA 0.353 5.093 4.740 0.000 0.000 0.290 407 N C -1.309 174.203 175.510 0.003 0.000 1.058 407 N CA -0.200 52.849 53.050 -0.002 0.000 0.865 407 N CB 2.104 40.586 38.487 -0.009 0.000 1.581 407 N HN 0.318 nan 8.380 nan 0.000 0.480 408 T N 0.973 115.530 114.554 0.004 0.000 2.794 408 T HA 0.446 4.796 4.350 0.000 0.000 0.280 408 T C -0.322 174.383 174.700 0.009 0.000 0.987 408 T CA -0.291 61.814 62.100 0.008 0.000 0.993 408 T CB 1.249 70.122 68.868 0.009 0.000 0.939 408 T HN 0.492 nan 8.240 nan 0.000 0.449 409 E N 1.981 122.190 120.200 0.014 0.000 2.565 409 E HA 0.493 4.843 4.350 0.000 0.000 0.343 409 E C 0.008 176.622 176.600 0.024 0.000 0.968 409 E CA 0.256 56.665 56.400 0.015 0.000 0.773 409 E CB 0.113 29.820 29.700 0.011 0.000 1.513 409 E HN 1.008 nan 8.360 nan 0.000 0.384 413 T N 0.556 115.126 114.554 0.027 0.000 2.841 413 T HA 0.591 4.941 4.350 0.000 0.000 0.285 413 T C -0.252 174.463 174.700 0.025 0.000 0.991 413 T CA -0.546 61.568 62.100 0.023 0.000 0.966 413 T CB 1.849 70.728 68.868 0.018 0.000 0.962 413 T HN 0.265 nan 8.240 nan 0.000 0.438 414 I N 4.025 124.605 120.570 0.016 0.000 2.588 414 I HA 0.372 4.542 4.170 0.000 0.000 0.283 414 I C 0.517 176.640 176.117 0.009 0.000 1.119 414 I CA 0.434 61.742 61.300 0.013 0.000 1.419 414 I CB 0.835 38.835 38.000 0.000 0.000 1.394 414 I HN 0.956 nan 8.210 nan 0.000 0.562 415 T N 6.918 121.496 114.554 0.039 0.000 2.797 415 T HA 0.550 4.900 4.350 0.000 0.000 0.279 415 T C -0.467 174.280 174.700 0.079 0.000 0.991 415 T CA -1.005 61.140 62.100 0.076 0.000 0.979 415 T CB 1.102 70.041 68.868 0.118 0.000 0.943 415 T HN 0.312 nan 8.240 nan 0.000 0.444 416 L N 3.945 125.222 121.223 0.090 0.000 2.292 416 L HA 0.441 4.781 4.340 0.000 0.000 0.284 416 L C -2.409 174.559 176.870 0.164 0.000 1.065 416 L CA -2.581 52.323 54.840 0.106 0.000 0.806 416 L CB 0.762 42.874 42.059 0.088 0.000 1.175 416 L HN 0.507 nan 8.230 nan 0.000 0.431 417 P HA 0.180 nan 4.420 nan 0.000 0.280 417 P C -0.491 176.919 177.300 0.182 0.000 1.300 417 P CA -0.139 63.050 63.100 0.148 0.000 0.785 417 P CB 0.637 32.403 31.700 0.110 0.000 0.874 418 c N 4.660 123.390 118.600 0.216 0.000 2.562 418 c HA 0.728 5.298 4.570 0.000 0.000 0.332 418 c C -0.270 173.930 174.090 0.183 0.000 1.201 418 c CA -0.404 56.074 56.329 0.248 0.000 1.803 418 c CB 1.270 43.994 42.510 0.357 0.000 2.328 418 c HN 0.554 nan 8.230 nan 0.000 0.500 419 R N 2.997 123.596 120.500 0.165 0.000 2.564 419 R HA 0.626 4.966 4.340 0.000 0.000 0.284 419 R C -1.805 174.517 176.300 0.036 0.000 1.031 419 R CA -0.543 55.602 56.100 0.075 0.000 0.904 419 R CB 0.929 31.265 30.300 0.059 0.000 1.199 419 R HN 0.635 nan 8.270 nan 0.000 0.443 420 I N 4.002 124.505 120.570 -0.111 0.000 2.395 420 I HA 0.278 4.448 4.170 0.000 0.000 0.289 420 I C 0.014 176.111 176.117 -0.033 0.000 1.023 420 I CA 0.227 61.418 61.300 -0.183 0.000 1.350 420 I CB 1.281 39.081 38.000 -0.334 0.000 1.409 420 I HN 0.448 nan 8.210 nan 0.000 0.507 421 K N 4.907 125.344 120.400 0.062 0.000 2.340 421 K HA 0.486 4.806 4.320 0.000 0.000 0.244 421 K C 0.062 176.669 176.600 0.012 0.000 0.973 421 K CA -0.786 55.504 56.287 0.005 0.000 0.828 421 K CB 2.184 34.618 32.500 -0.109 0.000 1.226 421 K HN 0.465 nan 8.250 nan 0.000 0.437 422 Q N 0.336 120.128 119.800 -0.012 0.000 2.287 422 Q HA 0.226 4.566 4.340 0.000 0.000 0.201 422 Q C 0.108 176.115 176.000 0.011 0.000 0.946 422 Q CA 0.479 56.296 55.803 0.025 0.000 0.868 422 Q CB 0.407 29.163 28.738 0.031 0.000 0.967 422 Q HN 0.479 nan 8.270 nan 0.000 0.516 423 I N 2.318 122.871 120.570 -0.029 0.000 2.379 423 I HA 0.146 4.316 4.170 0.000 0.000 0.290 423 I C -0.488 175.590 176.117 -0.065 0.000 1.063 423 I CA 0.045 61.324 61.300 -0.034 0.000 1.351 423 I CB 0.505 38.478 38.000 -0.045 0.000 1.410 423 I HN 0.099 nan 8.210 nan 0.000 0.505 424 I N 6.330 126.870 120.570 -0.049 0.000 2.646 424 I HA 0.322 4.492 4.170 0.000 0.000 0.299 424 I C -0.135 175.993 176.117 0.018 0.000 1.036 424 I CA -0.852 60.420 61.300 -0.047 0.000 1.074 424 I CB 1.708 39.563 38.000 -0.240 0.000 1.258 424 I HN 0.448 nan 8.210 nan 0.000 0.430 425 N N 6.166 124.907 118.700 0.067 0.000 2.419 425 N HA 0.382 5.122 4.740 0.000 0.000 0.264 425 N C -0.614 174.961 175.510 0.107 0.000 1.031 425 N CA -0.296 52.797 53.050 0.070 0.000 0.951 425 N CB 1.215 39.747 38.487 0.076 0.000 1.101 425 N HN 0.479 nan 8.380 nan 0.000 0.488 426 M N 2.122 121.759 119.600 0.061 0.000 2.245 426 M HA 0.040 4.520 4.480 0.000 0.000 0.344 426 M C 1.505 177.826 176.300 0.034 0.000 1.170 426 M CA 0.035 55.346 55.300 0.018 0.000 1.135 426 M CB 0.825 33.383 32.600 -0.070 0.000 1.574 426 M HN 0.658 nan 8.290 nan 0.000 0.452 427 W N 1.572 122.842 121.300 -0.050 0.000 2.762 427 W HA 0.049 4.709 4.660 0.000 0.000 0.265 427 W C 0.899 177.369 176.519 -0.082 0.000 1.263 427 W CA 0.130 57.427 57.345 -0.080 0.000 1.411 427 W CB -0.605 28.769 29.460 -0.143 0.000 1.065 427 W HN 0.611 nan 8.180 nan 0.000 0.609 428 Q N 1.903 121.177 119.800 -0.877 0.000 1.990 428 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 428 Q C 0.765 176.599 176.000 -0.277 0.000 0.980 428 Q CA 2.100 57.442 55.803 -0.768 0.000 0.832 428 Q CB -0.259 27.907 28.738 -0.953 0.000 0.897 428 Q HN 0.555 nan 8.270 nan 0.000 0.427 429 E N -1.027 119.039 120.200 -0.224 0.000 2.392 429 E HA 0.489 4.840 4.350 0.000 0.000 0.269 429 E C -1.073 175.487 176.600 -0.067 0.000 0.924 429 E CA -0.987 55.348 56.400 -0.107 0.000 0.784 429 E CB 1.552 31.194 29.700 -0.098 0.000 1.292 429 E HN -0.173 nan 8.360 nan 0.000 0.447 430 V N 1.320 121.215 119.914 -0.033 0.000 2.540 430 V HA 0.462 4.582 4.120 0.000 0.000 0.297 430 V C 0.778 176.859 176.094 -0.022 0.000 1.024 430 V CA 1.462 63.752 62.300 -0.016 0.000 1.105 430 V CB -0.374 31.444 31.823 -0.008 0.000 0.938 430 V HN 0.923 nan 8.190 nan 0.000 0.482 431 G N 5.120 113.911 108.800 -0.015 0.000 2.356 431 G HA2 0.269 4.229 3.960 0.000 0.000 0.288 431 G HA3 0.269 4.229 3.960 0.000 0.000 0.288 431 G C -1.386 173.509 174.900 -0.008 0.000 1.302 431 G CA -0.880 44.211 45.100 -0.016 0.000 0.887 431 G HN 0.560 nan 8.290 nan 0.000 0.521 432 K N -0.867 119.526 120.400 -0.011 0.000 2.378 432 K HA 0.893 5.213 4.320 0.000 0.000 0.244 432 K C -0.465 176.133 176.600 -0.003 0.000 1.039 432 K CA -0.343 55.943 56.287 -0.003 0.000 0.863 432 K CB 2.432 34.926 32.500 -0.009 0.000 1.326 432 K HN 1.324 nan 8.250 nan 0.000 0.460 433 A N 0.881 123.707 122.820 0.010 0.000 2.594 433 A HA 0.705 5.025 4.320 0.000 0.000 0.295 433 A C -1.844 175.748 177.584 0.013 0.000 1.071 433 A CA -0.663 51.378 52.037 0.006 0.000 0.685 433 A CB 1.666 20.726 19.000 0.099 0.000 1.285 433 A HN 0.675 nan 8.150 nan 0.000 0.405 434 M N 1.614 121.174 119.600 -0.067 0.000 2.197 434 M HA 0.753 5.233 4.480 0.000 0.000 0.301 434 M C -2.221 174.011 176.300 -0.113 0.000 0.987 434 M CA -0.093 55.188 55.300 -0.031 0.000 0.921 434 M CB 0.955 33.524 32.600 -0.051 0.000 1.569 434 M HN 0.614 nan 8.290 nan 0.000 0.431 435 Y N 2.197 122.464 120.300 -0.056 0.000 2.631 435 Y HA 0.860 5.410 4.550 0.000 0.000 0.328 435 Y C 0.503 176.404 175.900 0.003 0.000 1.118 435 Y CA -0.667 57.427 58.100 -0.010 0.000 1.206 435 Y CB 1.412 39.888 38.460 0.026 0.000 1.337 435 Y HN 0.848 nan 8.280 nan 0.000 0.515 436 A N 1.638 124.569 122.820 0.186 0.000 2.346 436 A HA 0.468 4.788 4.320 0.000 0.000 0.252 436 A C -2.520 175.125 177.584 0.101 0.000 1.089 436 A CA -1.383 50.716 52.037 0.104 0.000 0.797 436 A CB -0.610 18.440 19.000 0.083 0.000 1.047 436 A HN 0.479 nan 8.150 nan 0.000 0.494 437 P HA 0.210 nan 4.420 nan 0.000 0.268 437 P C -2.362 174.963 177.300 0.041 0.000 1.208 437 P CA -0.578 62.547 63.100 0.042 0.000 0.777 437 P CB -0.332 31.385 31.700 0.027 0.000 0.875 438 P HA -0.030 nan 4.420 nan 0.000 0.266 438 P C -0.166 177.147 177.300 0.021 0.000 1.186 438 P CA 0.584 63.690 63.100 0.009 0.000 0.767 438 P CB 0.128 31.819 31.700 -0.016 0.000 0.820 439 I N 2.078 122.662 120.570 0.024 0.000 2.754 439 I HA 0.018 4.188 4.170 0.000 0.000 0.285 439 I C 1.884 178.019 176.117 0.029 0.000 1.166 439 I CA -0.221 61.097 61.300 0.030 0.000 1.417 439 I CB 0.611 38.632 38.000 0.035 0.000 1.382 439 I HN 0.410 nan 8.210 nan 0.000 0.588 440 R N 3.848 124.366 120.500 0.030 0.000 2.115 440 R HA 0.052 4.392 4.340 0.000 0.000 0.230 440 R C 1.012 177.332 176.300 0.033 0.000 1.111 440 R CA 0.730 56.848 56.100 0.030 0.000 0.976 440 R CB -1.281 29.036 30.300 0.028 0.000 0.870 440 R HN 0.685 nan 8.270 nan 0.000 0.445 441 G N 0.351 109.172 108.800 0.034 0.000 2.588 441 G HA2 0.151 4.111 3.960 0.000 0.000 0.278 441 G HA3 0.151 4.111 3.960 0.000 0.000 0.278 441 G C -1.078 173.850 174.900 0.047 0.000 1.307 441 G CA -0.546 44.577 45.100 0.037 0.000 1.016 441 G HN 0.427 nan 8.290 nan 0.000 0.503 442 Q N -1.164 118.666 119.800 0.050 0.000 2.293 442 Q HA 0.453 4.793 4.340 0.000 0.000 0.251 442 Q C -0.751 175.292 176.000 0.072 0.000 0.930 442 Q CA -0.243 55.597 55.803 0.063 0.000 0.893 442 Q CB 0.834 29.606 28.738 0.057 0.000 1.215 442 Q HN 0.357 nan 8.270 nan 0.000 0.425 443 I N 3.984 124.614 120.570 0.101 0.000 2.354 443 I HA 0.426 4.596 4.170 0.000 0.000 0.286 443 I C -0.299 175.890 176.117 0.120 0.000 1.007 443 I CA -0.547 60.831 61.300 0.131 0.000 1.167 443 I CB 1.391 39.520 38.000 0.216 0.000 1.320 443 I HN 0.599 nan 8.210 nan 0.000 0.458 444 R N 5.043 125.584 120.500 0.068 0.000 2.437 444 R HA 0.725 5.065 4.340 0.000 0.000 0.310 444 R C -1.553 174.745 176.300 -0.003 0.000 0.955 444 R CA -0.301 55.814 56.100 0.026 0.000 0.851 444 R CB 1.698 32.007 30.300 0.016 0.000 1.161 444 R HN 0.642 nan 8.270 nan 0.000 0.446 445 c N 1.703 120.275 118.600 -0.046 0.000 2.698 445 c HA 0.678 5.248 4.570 0.000 0.000 0.309 445 c C -0.661 173.362 174.090 -0.112 0.000 1.186 445 c CA -0.996 55.288 56.329 -0.075 0.000 1.474 445 c CB 1.733 44.189 42.510 -0.090 0.000 2.020 445 c HN 0.881 nan 8.230 nan 0.000 0.474 446 S N 1.426 117.062 115.700 -0.106 0.000 2.571 446 S HA 0.933 5.403 4.470 0.000 0.000 0.284 446 S C -0.778 173.749 174.600 -0.122 0.000 1.128 446 S CA -0.338 57.792 58.200 -0.116 0.000 0.970 446 S CB 1.562 64.714 63.200 -0.080 0.000 1.039 446 S HN 1.249 nan 8.310 nan 0.000 0.485 447 S N 1.745 117.356 115.700 -0.148 0.000 2.596 447 S HA 0.599 5.069 4.470 0.000 0.000 0.270 447 S C -1.648 172.879 174.600 -0.121 0.000 1.155 447 S CA -1.116 57.004 58.200 -0.134 0.000 0.827 447 S CB 1.146 64.242 63.200 -0.174 0.000 1.130 447 S HN 0.676 nan 8.310 nan 0.000 0.467 448 N N 1.025 119.673 118.700 -0.088 0.000 2.444 448 N HA 0.376 5.116 4.740 0.000 0.000 0.262 448 N C -0.806 174.664 175.510 -0.066 0.000 0.974 448 N CA -0.350 52.659 53.050 -0.068 0.000 0.933 448 N CB 1.223 39.688 38.487 -0.037 0.000 1.137 448 N HN 0.611 nan 8.380 nan 0.000 0.498 449 I N 2.206 122.730 120.570 -0.076 0.000 2.453 449 I HA -0.054 4.116 4.170 0.000 0.000 0.300 449 I C 1.763 177.875 176.117 -0.008 0.000 1.159 449 I CA 0.135 61.398 61.300 -0.060 0.000 1.379 449 I CB -0.245 37.706 38.000 -0.082 0.000 1.460 449 I HN 0.510 nan 8.210 nan 0.000 0.601 450 T N 1.035 115.587 114.554 -0.003 0.000 3.100 450 T HA 0.341 4.691 4.350 0.000 0.000 0.253 450 T C 0.760 175.474 174.700 0.022 0.000 1.118 450 T CA 0.190 62.299 62.100 0.014 0.000 1.058 450 T CB 0.282 69.162 68.868 0.020 0.000 0.953 450 T HN 0.707 nan 8.240 nan 0.000 0.515 451 G N 0.681 109.498 108.800 0.029 0.000 2.430 451 G HA2 0.544 4.504 3.960 0.000 0.000 0.300 451 G HA3 0.544 4.504 3.960 0.000 0.000 0.300 451 G C -2.141 172.800 174.900 0.069 0.000 1.330 451 G CA -0.679 44.446 45.100 0.041 0.000 0.813 451 G HN 0.776 nan 8.290 nan 0.000 0.487 452 L N -2.780 118.497 121.223 0.089 0.000 2.765 452 L HA 0.917 5.257 4.340 0.000 0.000 0.263 452 L C -1.565 175.372 176.870 0.111 0.000 1.068 452 L CA -1.257 53.662 54.840 0.132 0.000 0.903 452 L CB 1.609 43.830 42.059 0.270 0.000 1.512 452 L HN 0.511 nan 8.230 nan 0.000 0.404 453 L N 1.403 122.686 121.223 0.100 0.000 2.346 453 L HA 0.777 5.117 4.340 0.000 0.000 0.276 453 L C -0.889 176.033 176.870 0.086 0.000 1.006 453 L CA -0.301 54.584 54.840 0.074 0.000 0.817 453 L CB 1.927 44.001 42.059 0.024 0.000 1.272 453 L HN 0.472 nan 8.230 nan 0.000 0.421 454 L N 1.715 123.011 121.223 0.120 0.000 2.393 454 L HA 0.748 5.088 4.340 0.000 0.000 0.260 454 L C -0.724 176.209 176.870 0.104 0.000 1.002 454 L CA -0.499 54.438 54.840 0.160 0.000 0.818 454 L CB 2.818 45.084 42.059 0.344 0.000 1.369 454 L HN 0.620 nan 8.230 nan 0.000 0.412 455 T N -1.425 113.160 114.554 0.052 0.000 2.965 455 T HA 0.453 4.803 4.350 0.000 0.000 0.306 455 T C -0.504 174.099 174.700 -0.161 0.000 0.991 455 T CA -0.959 61.111 62.100 -0.050 0.000 1.001 455 T CB 1.108 69.940 68.868 -0.060 0.000 0.984 455 T HN 0.680 nan 8.240 nan 0.000 0.446 456 R N 1.364 121.662 120.500 -0.337 0.000 2.582 456 R HA 0.494 4.834 4.340 0.000 0.000 0.271 456 R C -1.348 174.683 176.300 -0.448 0.000 1.078 456 R CA -0.594 55.081 56.100 -0.707 0.000 1.127 456 R CB 0.152 29.725 30.300 -1.212 0.000 1.038 456 R HN 0.333 nan 8.270 nan 0.000 0.500 457 D N 1.893 122.031 120.400 -0.436 0.000 2.317 457 D HA 0.207 4.847 4.640 0.000 0.000 0.252 457 D C 0.590 176.728 176.300 -0.270 0.000 1.174 457 D CA 0.046 53.881 54.000 -0.276 0.000 0.866 457 D CB 1.578 42.249 40.800 -0.215 0.000 1.127 457 D HN 0.723 nan 8.370 nan 0.000 0.467 458 G N 0.942 109.622 108.800 -0.199 0.000 3.229 458 G HA2 0.544 4.504 3.960 0.000 0.000 0.165 458 G HA3 0.544 4.504 3.960 0.000 0.000 0.165 458 G C 0.293 175.116 174.900 -0.129 0.000 1.753 458 G CA 0.052 45.049 45.100 -0.170 0.000 1.054 458 G HN 0.849 nan 8.290 nan 0.000 0.544 459 G N -1.598 107.145 108.800 -0.094 0.000 3.019 459 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 459 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 459 G C 0.409 175.271 174.900 -0.062 0.000 1.056 459 G CA -0.093 44.964 45.100 -0.072 0.000 0.774 459 G HN 0.776 nan 8.290 nan 0.000 0.583 460 I N 1.488 122.030 120.570 -0.045 0.000 3.111 460 I HA 0.024 4.194 4.170 0.000 0.000 0.272 460 I C 1.248 177.346 176.117 -0.032 0.000 1.268 460 I CA 0.384 61.663 61.300 -0.035 0.000 1.467 460 I CB -0.638 37.346 38.000 -0.025 0.000 1.087 460 I HN 0.592 nan 8.210 nan 0.000 0.467 461 N N 3.140 121.818 118.700 -0.036 0.000 2.468 461 N HA -0.045 4.695 4.740 0.000 0.000 0.265 461 N C -0.033 175.456 175.510 -0.035 0.000 1.199 461 N CA 0.138 53.169 53.050 -0.031 0.000 0.928 461 N CB 0.708 39.176 38.487 -0.031 0.000 1.059 461 N HN 0.271 nan 8.380 nan 0.000 0.467 462 E N 2.752 122.937 120.200 -0.026 0.000 2.319 462 E HA 0.137 4.487 4.350 0.000 0.000 0.268 462 E C -0.378 176.209 176.600 -0.023 0.000 1.050 462 E CA -0.386 55.999 56.400 -0.025 0.000 0.878 462 E CB 1.463 31.153 29.700 -0.016 0.000 1.066 462 E HN 0.615 nan 8.360 nan 0.000 0.406 463 N N 0.340 119.025 118.700 -0.024 0.000 1.862 463 N HA 0.010 4.750 4.740 0.000 0.000 0.235 463 N C 0.798 176.300 175.510 -0.013 0.000 1.398 463 N CA 0.774 53.813 53.050 -0.019 0.000 0.779 463 N CB 0.678 39.150 38.487 -0.025 0.000 1.086 463 N HN 0.772 nan 8.380 nan 0.000 0.490 464 G N 0.971 109.762 108.800 -0.014 0.000 2.217 464 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 464 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 464 G C 0.052 174.950 174.900 -0.002 0.000 0.990 464 G CA 0.826 45.924 45.100 -0.003 0.000 0.627 464 G HN 0.618 nan 8.290 nan 0.000 0.522 465 T N -1.165 113.380 114.554 -0.015 0.000 2.807 465 T HA 0.687 5.037 4.350 0.000 0.000 0.279 465 T C -0.852 173.817 174.700 -0.053 0.000 0.993 465 T CA -0.713 61.379 62.100 -0.014 0.000 0.970 465 T CB 2.636 71.499 68.868 -0.008 0.000 0.950 465 T HN 0.079 nan 8.240 nan 0.000 0.441 466 E N 3.677 123.848 120.200 -0.049 0.000 2.102 466 E HA 0.288 4.638 4.350 0.000 0.000 0.263 466 E C 0.089 176.607 176.600 -0.136 0.000 0.894 466 E CA -0.689 55.622 56.400 -0.148 0.000 0.746 466 E CB 1.146 30.743 29.700 -0.172 0.000 1.129 466 E HN 0.607 nan 8.360 nan 0.000 0.416 467 I N 2.172 122.612 120.570 -0.217 0.000 2.575 467 I HA 0.216 4.386 4.170 0.000 0.000 0.285 467 I C 0.282 176.175 176.117 -0.374 0.000 1.085 467 I CA -0.233 60.961 61.300 -0.177 0.000 1.403 467 I CB -0.444 37.473 38.000 -0.138 0.000 1.409 467 I HN 0.290 nan 8.210 nan 0.000 0.557 468 F N 5.002 124.793 119.950 -0.265 0.000 2.434 468 F HA 0.480 5.007 4.527 0.000 0.000 0.355 468 F C 0.550 176.342 175.800 -0.013 0.000 1.115 468 F CA -0.574 57.301 58.000 -0.207 0.000 1.010 468 F CB 1.052 39.803 39.000 -0.416 0.000 1.234 468 F HN 0.329 nan 8.300 nan 0.000 0.439 469 R N 2.969 123.519 120.500 0.084 0.000 2.598 469 R HA 0.499 4.839 4.340 0.000 0.000 0.279 469 R C -2.719 173.575 176.300 -0.010 0.000 0.984 469 R CA -2.077 54.058 56.100 0.059 0.000 0.999 469 R CB 0.931 31.230 30.300 -0.001 0.000 1.114 469 R HN 0.203 nan 8.270 nan 0.000 0.493 470 P HA 0.026 nan 4.420 nan 0.000 0.270 470 P C -0.229 176.998 177.300 -0.121 0.000 1.242 470 P CA 0.233 63.140 63.100 -0.322 0.000 0.768 470 P CB 1.003 32.306 31.700 -0.662 0.000 0.820 471 G N 2.626 111.391 108.800 -0.058 0.000 3.086 471 G HA2 0.597 4.557 3.960 0.000 0.000 0.159 471 G HA3 0.597 4.557 3.960 0.000 0.000 0.159 471 G C 0.219 175.106 174.900 -0.021 0.000 1.654 471 G CA -0.159 44.925 45.100 -0.027 0.000 1.078 471 G HN 0.796 nan 8.290 nan 0.000 0.558 472 G N -3.462 105.329 108.800 -0.015 0.000 2.663 472 G HA2 0.445 4.405 3.960 0.000 0.000 0.686 472 G HA3 0.445 4.405 3.960 0.000 0.000 0.686 472 G C 0.647 175.535 174.900 -0.020 0.000 1.288 472 G CA 0.494 45.579 45.100 -0.025 0.000 0.836 472 G HN 2.352 nan 8.290 nan 0.000 0.584 473 G N -0.172 108.603 108.800 -0.041 0.000 3.426 473 G HA2 0.155 4.115 3.960 0.000 0.000 0.196 473 G HA3 0.155 4.115 3.960 0.000 0.000 0.196 473 G C 0.178 175.063 174.900 -0.024 0.000 1.763 473 G CA 0.873 45.964 45.100 -0.015 0.000 1.210 473 G HN 1.909 nan 8.290 nan 0.000 0.472 474 D N 2.232 122.618 120.400 -0.023 0.000 2.342 474 D HA 0.436 5.076 4.640 0.000 0.000 0.260 474 D C 1.912 178.148 176.300 -0.107 0.000 1.278 474 D CA -0.242 53.751 54.000 -0.012 0.000 0.910 474 D CB 0.337 41.145 40.800 0.012 0.000 1.079 474 D HN 0.114 nan 8.370 nan 0.000 0.496 475 M N 3.062 122.586 119.600 -0.127 0.000 2.700 475 M HA -0.039 4.441 4.480 0.000 0.000 0.249 475 M C 1.495 177.495 176.300 -0.501 0.000 1.082 475 M CA 0.781 55.851 55.300 -0.384 0.000 1.077 475 M CB -0.533 31.862 32.600 -0.342 0.000 1.477 475 M HN 0.460 nan 8.290 nan 0.000 0.529 476 R N 0.352 120.755 120.500 -0.162 0.000 2.115 476 R HA -0.098 4.242 4.340 0.000 0.000 0.230 476 R C 1.478 177.662 176.300 -0.192 0.000 1.111 476 R CA 1.062 57.130 56.100 -0.052 0.000 0.976 476 R CB -0.172 30.171 30.300 0.071 0.000 0.870 476 R HN 0.433 nan 8.270 nan 0.000 0.445 477 D N 0.465 120.738 120.400 -0.212 0.000 2.219 477 D HA -0.096 4.544 4.640 0.000 0.000 0.205 477 D C 1.130 177.248 176.300 -0.304 0.000 0.970 477 D CA 0.988 54.880 54.000 -0.181 0.000 0.851 477 D CB -0.190 40.560 40.800 -0.084 0.000 0.943 477 D HN 0.222 nan 8.370 nan 0.000 0.488 478 N N 0.268 118.607 118.700 -0.602 0.000 2.188 478 N HA -0.128 4.612 4.740 0.000 0.000 0.184 478 N C 1.451 176.680 175.510 -0.470 0.000 1.018 478 N CA 0.933 53.550 53.050 -0.721 0.000 0.858 478 N CB -0.359 37.348 38.487 -1.300 0.000 0.989 478 N HN 0.444 nan 8.380 nan 0.000 0.426 479 W N 0.049 121.328 121.300 -0.035 0.000 2.863 479 W HA 0.278 4.938 4.660 0.000 0.000 0.258 479 W C 1.985 178.486 176.519 -0.031 0.000 1.298 479 W CA -0.687 56.640 57.345 -0.031 0.000 1.451 479 W CB 0.058 29.495 29.460 -0.039 0.000 1.107 479 W HN -0.117 nan 8.180 nan 0.000 0.641 480 R N 1.000 121.524 120.500 0.040 0.000 2.148 480 R HA -0.113 4.227 4.340 0.000 0.000 0.223 480 R C 2.347 178.650 176.300 0.006 0.000 1.088 480 R CA 1.652 57.729 56.100 -0.037 0.000 0.985 480 R CB -0.316 29.864 30.300 -0.200 0.000 0.880 480 R HN 0.145 nan 8.270 nan 0.000 0.451 481 S N 0.101 115.805 115.700 0.008 0.000 2.481 481 S HA -0.025 4.445 4.470 0.000 0.000 0.231 481 S C 1.343 176.079 174.600 0.227 0.000 0.996 481 S CA 0.635 58.858 58.200 0.038 0.000 0.942 481 S CB 0.163 63.354 63.200 -0.014 0.000 0.768 481 S HN 0.223 nan 8.310 nan 0.000 0.520 482 E N 1.011 121.358 120.200 0.245 0.000 2.290 482 E HA 0.284 4.634 4.350 0.000 0.000 0.197 482 E C 1.263 178.031 176.600 0.281 0.000 0.948 482 E CA 0.292 56.860 56.400 0.280 0.000 0.895 482 E CB -0.048 29.774 29.700 0.204 0.000 0.865 482 E HN 0.502 nan 8.360 nan 0.000 0.486 483 L N 1.909 123.262 121.223 0.216 0.000 2.728 483 L HA 0.128 4.468 4.340 0.000 0.000 0.235 483 L C 1.753 178.736 176.870 0.188 0.000 1.197 483 L CA -0.225 54.718 54.840 0.173 0.000 0.992 483 L CB -0.381 41.684 42.059 0.009 0.000 1.263 483 L HN 0.150 nan 8.230 nan 0.000 0.484 484 Y N 0.690 121.069 120.300 0.132 0.000 2.242 484 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 484 Y C 1.764 177.793 175.900 0.215 0.000 1.137 484 Y CA 0.625 58.784 58.100 0.098 0.000 1.181 484 Y CB -0.407 38.100 38.460 0.078 0.000 0.989 484 Y HN 0.180 nan 8.280 nan 0.000 0.527 485 K N -0.562 119.404 120.400 -0.724 0.000 2.827 485 K HA 0.248 4.568 4.320 0.000 0.000 0.222 485 K C -1.612 174.735 176.600 -0.422 0.000 1.114 485 K CA -0.250 55.675 56.287 -0.603 0.000 1.206 485 K CB -0.537 31.288 32.500 -1.124 0.000 1.035 485 K HN 0.302 nan 8.250 nan 0.000 0.464 486 Y N 0.600 120.885 120.300 -0.025 0.000 2.492 486 Y HA 0.402 4.952 4.550 0.000 0.000 0.346 486 Y C -0.761 174.975 175.900 -0.273 0.000 0.997 486 Y CA -1.056 57.011 58.100 -0.054 0.000 1.025 486 Y CB 2.607 41.021 38.460 -0.077 0.000 1.263 486 Y HN -0.018 nan 8.280 nan 0.000 0.454 487 K N 2.333 122.693 120.400 -0.067 0.000 2.619 487 K HA 0.485 4.805 4.320 0.000 0.000 0.251 487 K C -1.841 174.757 176.600 -0.003 0.000 0.987 487 K CA -0.613 55.546 56.287 -0.214 0.000 0.844 487 K CB 2.143 34.295 32.500 -0.580 0.000 1.237 487 K HN 0.572 nan 8.250 nan 0.000 0.447 488 V N 4.445 124.368 119.914 0.014 0.000 2.811 488 V HA 0.366 4.486 4.120 0.000 0.000 0.302 488 V C -0.648 175.511 176.094 0.108 0.000 1.063 488 V CA 0.165 62.523 62.300 0.096 0.000 1.088 488 V CB 1.401 33.274 31.823 0.084 0.000 0.982 488 V HN 0.559 nan 8.190 nan 0.000 0.485 489 V N 6.098 126.126 119.914 0.189 0.000 3.049 489 V HA 0.463 4.583 4.120 0.000 0.000 0.309 489 V C -0.309 175.990 176.094 0.341 0.000 1.148 489 V CA -1.106 61.320 62.300 0.210 0.000 0.990 489 V CB 2.408 34.318 31.823 0.146 0.000 1.039 489 V HN 0.995 nan 8.190 nan 0.000 0.430 490 K N 2.627 123.188 120.400 0.268 0.000 2.298 490 K HA 0.334 4.654 4.320 0.000 0.000 0.280 490 K C 0.153 176.753 176.600 0.000 0.000 1.032 490 K CA -0.441 55.920 56.287 0.123 0.000 0.958 490 K CB 0.952 33.497 32.500 0.075 0.000 0.978 490 K HN 0.573 nan 8.250 nan 0.000 0.472 491 I N 4.146 124.641 120.570 -0.125 0.000 2.872 491 I HA -0.040 4.130 4.170 0.000 0.000 0.278 491 I C -0.422 175.659 176.117 -0.061 0.000 1.005 491 I CA 1.155 62.409 61.300 -0.076 0.000 2.196 491 I CB -0.930 37.003 38.000 -0.111 0.000 1.438 491 I HN 0.611 nan 8.210 nan 0.000 0.935 492 E N 0.000 120.182 120.200 -0.030 0.000 2.725 492 E HA 0.000 4.350 4.350 0.000 0.000 0.291 492 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 492 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440