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 1n6c_1_A DATA FIRST_RESID 79 DATA SEQUENCE GGVLQGTYVD GELNGPAQEY DTDGRLIFKG QYKDNIRHGV CWIYYPDGGS DATA SEQUENCE LVGEVNEDGE MTGEKIAYVY PDERTALYGK FIDGEMIEGK LATLMSTEEG DATA SEQUENCE RPHFELMPGN SVYHFDKSTS SCISTNALLP DPYESERVYV AESLISSAGE DATA SEQUENCE GLFSKVAVGP NTVMSFYNGV RITHQEVDSR DWALNGNTLS LDEETVIDVP DATA SEQUENCE EPYNHVSKYC ASLGHKANHS FTPNCIYDMF VHPRFGPIKC IRTLRAVEAD DATA SEQUENCE EELTVAYGYX XSPPGKSGPE APEWYQVELK AFQAT 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 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 79 G C 0.000 174.933 174.900 0.055 0.000 0.946 79 G CA 0.000 45.123 45.100 0.039 0.000 0.502 80 G N -1.744 107.094 108.800 0.063 0.000 2.728 80 G HA2 0.310 4.270 3.960 -0.000 0.000 0.686 80 G HA3 0.310 4.270 3.960 -0.000 0.000 0.686 80 G C 0.045 175.006 174.900 0.103 0.000 1.337 80 G CA 0.263 45.420 45.100 0.094 0.000 0.861 80 G HN 2.102 nan 8.290 nan 0.000 0.597 81 V N 3.530 123.528 119.914 0.140 0.000 2.567 81 V HA 0.791 4.911 4.120 -0.000 0.000 0.289 81 V C 0.518 176.748 176.094 0.227 0.000 1.049 81 V CA -0.691 61.695 62.300 0.144 0.000 0.969 81 V CB 1.458 33.329 31.823 0.081 0.000 0.995 81 V HN 1.210 nan 8.190 nan 0.000 0.471 82 L N 6.451 127.773 121.223 0.166 0.000 2.345 82 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 82 L C -0.272 176.697 176.870 0.166 0.000 0.999 82 L CA -0.452 54.486 54.840 0.163 0.000 0.849 82 L CB 1.325 43.428 42.059 0.074 0.000 1.220 82 L HN 0.785 nan 8.230 nan 0.000 0.422 83 Q N 3.886 123.818 119.800 0.219 0.000 2.337 83 Q HA 0.436 4.775 4.340 -0.000 0.000 0.255 83 Q C 0.045 176.131 176.000 0.142 0.000 0.997 83 Q CA -0.235 55.681 55.803 0.189 0.000 0.925 83 Q CB 1.698 30.568 28.738 0.221 0.000 1.212 83 Q HN 0.781 nan 8.270 nan 0.000 0.436 84 G N 1.265 110.136 108.800 0.117 0.000 2.600 84 G HA2 0.549 4.509 3.960 -0.000 0.000 0.303 84 G HA3 0.549 4.509 3.960 -0.000 0.000 0.303 84 G C -0.935 173.936 174.900 -0.047 0.000 1.253 84 G CA -0.407 44.639 45.100 -0.090 0.000 0.974 84 G HN 0.359 nan 8.290 nan 0.000 0.483 85 T N 0.848 115.284 114.554 -0.196 0.000 2.770 85 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 85 T C -1.250 173.349 174.700 -0.169 0.000 0.988 85 T CA 0.081 62.162 62.100 -0.031 0.000 0.957 85 T CB 0.460 69.339 68.868 0.017 0.000 0.930 85 T HN 0.324 nan 8.240 nan 0.000 0.443 86 Y N 1.107 121.411 120.300 0.005 0.000 2.446 86 Y HA 0.678 5.228 4.550 -0.000 0.000 0.338 86 Y C -0.064 175.837 175.900 0.002 0.000 1.055 86 Y CA -1.217 56.879 58.100 -0.006 0.000 1.101 86 Y CB 1.708 40.157 38.460 -0.019 0.000 1.221 86 Y HN 0.241 nan 8.280 nan 0.000 0.460 87 V N 2.236 122.242 119.914 0.154 0.000 2.462 87 V HA 0.167 4.287 4.120 -0.000 0.000 0.288 87 V C -1.351 174.790 176.094 0.078 0.000 1.020 87 V CA -1.297 61.056 62.300 0.089 0.000 0.857 87 V CB 0.995 32.848 31.823 0.050 0.000 1.013 87 V HN 0.992 nan 8.190 nan 0.000 0.431 88 D N 3.440 123.878 120.400 0.064 0.000 2.904 88 D HA -0.069 4.570 4.640 -0.000 0.000 0.231 88 D C 1.109 177.439 176.300 0.050 0.000 1.185 88 D CA 1.537 55.562 54.000 0.043 0.000 0.783 88 D CB -1.288 39.528 40.800 0.027 0.000 0.961 88 D HN 1.488 nan 8.370 nan 0.000 0.409 89 G N 0.086 108.924 108.800 0.062 0.000 2.396 89 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.242 89 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.242 89 G C 0.187 175.169 174.900 0.136 0.000 1.069 89 G CA 0.475 45.614 45.100 0.065 0.000 0.633 89 G HN 0.762 nan 8.290 nan 0.000 0.517 90 E N -0.136 120.143 120.200 0.131 0.000 2.222 90 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 90 E C -0.025 176.604 176.600 0.049 0.000 0.963 90 E CA -1.024 55.436 56.400 0.100 0.000 0.837 90 E CB 1.670 31.395 29.700 0.041 0.000 1.183 90 E HN 0.222 nan 8.360 nan 0.000 0.403 91 L N 2.556 123.695 121.223 -0.139 0.000 2.477 91 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 91 L C -0.172 176.625 176.870 -0.121 0.000 1.157 91 L CA 0.264 54.863 54.840 -0.402 0.000 0.889 91 L CB -0.027 41.640 42.059 -0.653 0.000 1.158 91 L HN 0.342 nan 8.230 nan 0.000 0.473 92 N N 3.507 122.146 118.700 -0.100 0.000 2.571 92 N HA 0.541 5.281 4.740 -0.000 0.000 0.286 92 N C -0.203 175.317 175.510 0.015 0.000 1.138 92 N CA 0.031 53.080 53.050 -0.002 0.000 0.859 92 N CB 2.200 40.689 38.487 0.004 0.000 1.414 92 N HN 0.821 nan 8.380 nan 0.000 0.529 93 G N 2.590 111.427 108.800 0.062 0.000 2.331 93 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.479 93 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.479 93 G C -3.265 171.701 174.900 0.109 0.000 1.262 93 G CA -1.015 44.127 45.100 0.070 0.000 1.029 93 G HN 0.281 nan 8.290 nan 0.000 0.487 94 P HA 0.465 nan 4.420 nan 0.000 0.267 94 P C -0.200 177.187 177.300 0.146 0.000 1.200 94 P CA 1.082 64.248 63.100 0.110 0.000 0.772 94 P CB 1.347 33.089 31.700 0.071 0.000 0.855 95 A N 2.676 125.628 122.820 0.220 0.000 2.574 95 A HA 0.571 4.891 4.320 -0.000 0.000 0.297 95 A C -1.287 176.482 177.584 0.308 0.000 1.062 95 A CA -0.546 51.661 52.037 0.284 0.000 0.686 95 A CB 1.661 20.930 19.000 0.447 0.000 1.285 95 A HN 0.542 nan 8.150 nan 0.000 0.403 96 Q N 0.561 120.527 119.800 0.276 0.000 2.289 96 Q HA 0.483 4.823 4.340 -0.000 0.000 0.270 96 Q C -1.210 174.903 176.000 0.189 0.000 1.038 96 Q CA -0.417 55.501 55.803 0.191 0.000 0.812 96 Q CB 2.941 31.742 28.738 0.104 0.000 1.300 96 Q HN 0.802 nan 8.270 nan 0.000 0.427 97 E N 1.746 122.014 120.200 0.112 0.000 2.244 97 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 97 E C -1.517 174.943 176.600 -0.234 0.000 0.914 97 E CA -0.491 55.963 56.400 0.089 0.000 0.794 97 E CB 1.230 31.028 29.700 0.164 0.000 1.210 97 E HN 0.437 nan 8.360 nan 0.000 0.414 98 Y N 0.656 121.026 120.300 0.118 0.000 2.576 98 Y HA 0.247 4.797 4.550 -0.000 0.000 0.346 98 Y C -0.244 175.703 175.900 0.077 0.000 1.018 98 Y CA -1.055 57.098 58.100 0.088 0.000 1.050 98 Y CB 1.273 39.768 38.460 0.058 0.000 1.280 98 Y HN 0.553 nan 8.280 nan 0.000 0.474 99 D N -1.878 118.651 120.400 0.215 0.000 2.388 99 D HA 0.215 4.854 4.640 -0.000 0.000 0.254 99 D C 0.777 177.155 176.300 0.131 0.000 1.111 99 D CA -0.528 53.559 54.000 0.145 0.000 0.993 99 D CB 0.599 41.469 40.800 0.116 0.000 1.118 99 D HN 0.518 nan 8.370 nan 0.000 0.502 100 T N -0.491 114.119 114.554 0.093 0.000 2.751 100 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 100 T C 0.633 175.372 174.700 0.065 0.000 1.045 100 T CA 1.730 63.872 62.100 0.070 0.000 1.142 100 T CB -0.378 68.523 68.868 0.055 0.000 0.851 100 T HN 0.475 nan 8.240 nan 0.000 0.474 101 D N 0.230 120.674 120.400 0.074 0.000 2.363 101 D HA 0.205 4.845 4.640 -0.000 0.000 0.226 101 D C 1.579 177.922 176.300 0.072 0.000 1.020 101 D CA 0.752 54.791 54.000 0.065 0.000 0.892 101 D CB -0.379 40.461 40.800 0.067 0.000 0.900 101 D HN 0.533 nan 8.370 nan 0.000 0.531 102 G N 1.411 110.272 108.800 0.102 0.000 2.137 102 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.237 102 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.237 102 G C 0.286 175.316 174.900 0.217 0.000 1.002 102 G CA -0.090 45.077 45.100 0.113 0.000 0.702 102 G HN 0.399 nan 8.290 nan 0.000 0.515 103 R N -0.324 120.303 120.500 0.212 0.000 2.368 103 R HA 0.620 4.960 4.340 -0.000 0.000 0.302 103 R C 0.413 176.800 176.300 0.144 0.000 1.002 103 R CA -1.012 55.188 56.100 0.168 0.000 0.929 103 R CB 0.527 30.886 30.300 0.098 0.000 1.073 103 R HN 0.302 nan 8.270 nan 0.000 0.464 104 L N 7.355 128.574 121.223 -0.008 0.000 2.530 104 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 104 L C 0.608 177.418 176.870 -0.101 0.000 1.141 104 L CA 0.663 55.305 54.840 -0.331 0.000 0.905 104 L CB 0.414 42.211 42.059 -0.437 0.000 1.202 104 L HN 0.810 nan 8.230 nan 0.000 0.473 105 I N 2.097 122.665 120.570 -0.002 0.000 4.070 105 I HA 0.398 4.568 4.170 -0.000 0.000 0.328 105 I C -0.179 176.104 176.117 0.277 0.000 1.298 105 I CA -0.201 61.202 61.300 0.170 0.000 1.173 105 I CB 0.195 38.270 38.000 0.125 0.000 1.051 105 I HN 0.474 nan 8.210 nan 0.000 0.409 106 F N 2.127 122.115 119.950 0.065 0.000 2.635 106 F HA 0.602 5.129 4.527 -0.000 0.000 0.314 106 F C -1.419 174.415 175.800 0.057 0.000 1.119 106 F CA -0.784 57.231 58.000 0.024 0.000 1.000 106 F CB 1.563 40.556 39.000 -0.013 0.000 1.278 106 F HN -0.116 nan 8.300 nan 0.000 0.446 107 K N 4.609 124.468 120.400 -0.903 0.000 2.581 107 K HA 0.720 5.040 4.320 -0.000 0.000 0.249 107 K C -0.920 175.158 176.600 -0.870 0.000 0.966 107 K CA -0.246 55.687 56.287 -0.590 0.000 0.811 107 K CB 1.757 34.175 32.500 -0.137 0.000 1.223 107 K HN 1.084 nan 8.250 nan 0.000 0.438 108 G N 1.987 110.441 108.800 -0.578 0.000 2.498 108 G HA2 0.206 4.166 3.960 -0.000 0.000 0.181 108 G HA3 0.206 4.166 3.960 -0.000 0.000 0.181 108 G C -1.993 172.925 174.900 0.029 0.000 1.169 108 G CA -0.448 44.475 45.100 -0.294 0.000 0.992 108 G HN 0.553 nan 8.290 nan 0.000 0.490 109 Q N -0.665 119.197 119.800 0.103 0.000 2.511 109 Q HA 0.662 5.002 4.340 -0.000 0.000 0.289 109 Q C -2.127 173.936 176.000 0.104 0.000 1.021 109 Q CA -0.864 55.047 55.803 0.179 0.000 0.785 109 Q CB 1.953 30.769 28.738 0.130 0.000 1.472 109 Q HN 0.609 nan 8.270 nan 0.000 0.411 110 Y N -0.010 120.347 120.300 0.096 0.000 2.562 110 Y HA 0.637 5.187 4.550 -0.000 0.000 0.343 110 Y C -0.208 175.690 175.900 -0.003 0.000 1.025 110 Y CA -0.795 57.334 58.100 0.049 0.000 1.082 110 Y CB 2.522 40.960 38.460 -0.038 0.000 1.264 110 Y HN 0.634 nan 8.280 nan 0.000 0.478 111 K N 2.049 122.517 120.400 0.114 0.000 2.668 111 K HA 0.240 4.560 4.320 -0.000 0.000 0.246 111 K C -1.554 175.036 176.600 -0.017 0.000 0.976 111 K CA -0.368 55.881 56.287 -0.062 0.000 0.902 111 K CB 0.564 32.821 32.500 -0.405 0.000 1.172 111 K HN 0.789 nan 8.250 nan 0.000 0.452 112 D N 3.683 124.084 120.400 0.001 0.000 2.775 112 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 112 D C -0.382 175.942 176.300 0.041 0.000 1.120 112 D CA 1.452 55.458 54.000 0.011 0.000 0.708 112 D CB -1.299 39.497 40.800 -0.007 0.000 1.084 112 D HN 1.088 nan 8.370 nan 0.000 0.434 113 N N -1.780 116.956 118.700 0.059 0.000 2.878 113 N HA -0.264 4.476 4.740 -0.000 0.000 0.247 113 N C -0.210 175.434 175.510 0.223 0.000 1.021 113 N CA 0.871 53.961 53.050 0.067 0.000 0.873 113 N CB -0.350 38.150 38.487 0.022 0.000 1.128 113 N HN 0.420 nan 8.380 nan 0.000 0.571 114 I N 1.186 121.916 120.570 0.266 0.000 2.569 114 I HA 0.300 4.470 4.170 -0.000 0.000 0.296 114 I C -0.117 176.027 176.117 0.044 0.000 1.028 114 I CA -0.913 60.502 61.300 0.192 0.000 1.082 114 I CB 1.329 39.379 38.000 0.082 0.000 1.264 114 I HN -0.079 nan 8.210 nan 0.000 0.429 115 R N 4.621 124.960 120.500 -0.269 0.000 2.538 115 R HA 0.106 4.446 4.340 -0.000 0.000 0.282 115 R C -0.866 175.354 176.300 -0.132 0.000 1.009 115 R CA 0.039 55.812 56.100 -0.544 0.000 1.063 115 R CB -0.162 29.889 30.300 -0.416 0.000 0.945 115 R HN 0.608 nan 8.270 nan 0.000 0.414 116 H N -0.061 118.887 119.070 -0.203 0.000 2.768 116 H HA 0.418 4.974 4.556 -0.000 0.000 0.371 116 H C 0.494 175.780 175.328 -0.070 0.000 1.151 116 H CA 0.835 56.828 56.048 -0.092 0.000 1.165 116 H CB 1.743 31.479 29.762 -0.043 0.000 1.722 116 H HN 0.817 nan 8.280 nan 0.000 0.543 117 G N 1.092 109.515 108.800 -0.628 0.000 2.569 117 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.259 117 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.259 117 G C -0.895 173.867 174.900 -0.231 0.000 1.263 117 G CA -0.246 44.618 45.100 -0.392 0.000 0.928 117 G HN 0.752 nan 8.290 nan 0.000 0.572 118 V N 0.764 120.573 119.914 -0.174 0.000 2.415 118 V HA 0.407 4.527 4.120 -0.000 0.000 0.267 118 V C 0.865 176.847 176.094 -0.185 0.000 1.042 118 V CA 0.099 62.286 62.300 -0.189 0.000 1.000 118 V CB -0.094 31.633 31.823 -0.159 0.000 1.015 118 V HN 0.870 nan 8.190 nan 0.000 0.478 119 C N 4.323 123.470 119.300 -0.256 0.000 2.595 119 C HA 0.685 5.145 4.460 -0.000 0.000 0.338 119 C C -0.642 174.091 174.990 -0.428 0.000 1.219 119 C CA -1.145 57.707 59.018 -0.276 0.000 1.811 119 C CB 1.666 29.319 27.740 -0.146 0.000 2.313 119 C HN 0.888 nan 8.230 nan 0.000 0.499 120 W N 1.358 122.286 121.300 -0.620 0.000 2.600 120 W HA 0.723 5.383 4.660 -0.000 0.000 0.325 120 W C -0.573 175.402 176.519 -0.907 0.000 1.034 120 W CA -0.384 56.504 57.345 -0.762 0.000 1.226 120 W CB 0.768 29.700 29.460 -0.881 0.000 1.379 120 W HN 0.313 nan 8.180 nan 0.000 0.466 121 I N 4.067 124.294 120.570 -0.570 0.000 2.362 121 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 121 I C -1.002 174.680 176.117 -0.725 0.000 0.994 121 I CA -1.171 59.842 61.300 -0.479 0.000 1.158 121 I CB 0.917 38.711 38.000 -0.344 0.000 1.315 121 I HN 0.281 nan 8.210 nan 0.000 0.451 122 Y N 5.470 125.616 120.300 -0.257 0.000 2.331 122 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 122 Y C -0.408 175.342 175.900 -0.251 0.000 0.992 122 Y CA -0.679 57.266 58.100 -0.258 0.000 1.121 122 Y CB 0.940 39.323 38.460 -0.128 0.000 1.184 122 Y HN 0.362 nan 8.280 nan 0.000 0.469 123 Y N 3.564 123.938 120.300 0.123 0.000 2.320 123 Y HA 0.208 4.758 4.550 -0.000 0.000 0.324 123 Y C -1.415 174.512 175.900 0.044 0.000 1.190 123 Y CA -2.339 55.785 58.100 0.041 0.000 1.215 123 Y CB 0.897 39.329 38.460 -0.047 0.000 1.221 123 Y HN 0.490 nan 8.280 nan 0.000 0.486 124 P HA -0.213 nan 4.420 nan 0.000 0.216 124 P C 0.644 178.020 177.300 0.127 0.000 1.150 124 P CA 1.883 65.064 63.100 0.136 0.000 0.843 124 P CB 0.076 31.843 31.700 0.111 0.000 0.787 125 D N -2.161 118.298 120.400 0.098 0.000 2.371 125 D HA 0.026 4.666 4.640 -0.000 0.000 0.221 125 D C 1.482 177.908 176.300 0.210 0.000 0.986 125 D CA 1.128 55.205 54.000 0.129 0.000 0.899 125 D CB -0.852 39.917 40.800 -0.052 0.000 0.902 125 D HN 0.280 nan 8.370 nan 0.000 0.530 126 G N -1.277 107.629 108.800 0.178 0.000 2.238 126 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 126 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 126 G C 0.670 175.679 174.900 0.183 0.000 0.996 126 G CA -0.043 45.170 45.100 0.188 0.000 0.632 126 G HN 0.783 nan 8.290 nan 0.000 0.503 127 G N -0.099 108.817 108.800 0.192 0.000 2.588 127 G HA2 0.764 4.723 3.960 -0.000 0.000 0.281 127 G HA3 0.764 4.723 3.960 -0.000 0.000 0.281 127 G C 0.234 175.184 174.900 0.083 0.000 1.236 127 G CA 1.045 46.215 45.100 0.117 0.000 0.969 127 G HN 1.838 nan 8.290 nan 0.000 0.504 128 S N -1.755 113.828 115.700 -0.195 0.000 2.615 128 S HA 0.594 5.064 4.470 -0.000 0.000 0.268 128 S C -1.362 173.004 174.600 -0.391 0.000 1.146 128 S CA -0.919 57.084 58.200 -0.328 0.000 0.818 128 S CB 1.299 64.437 63.200 -0.103 0.000 1.111 128 S HN 0.595 nan 8.310 nan 0.000 0.465 129 L N 1.347 122.292 121.223 -0.463 0.000 2.365 129 L HA 0.917 5.257 4.340 -0.000 0.000 0.273 129 L C -1.124 175.415 176.870 -0.552 0.000 1.000 129 L CA -0.922 53.671 54.840 -0.412 0.000 0.819 129 L CB 1.842 43.724 42.059 -0.295 0.000 1.284 129 L HN 0.738 nan 8.230 nan 0.000 0.418 130 V N 2.591 122.113 119.914 -0.654 0.000 3.012 130 V HA 1.012 5.132 4.120 -0.000 0.000 0.307 130 V C -0.618 175.099 176.094 -0.629 0.000 1.166 130 V CA 0.327 62.094 62.300 -0.888 0.000 0.974 130 V CB 2.066 32.870 31.823 -1.698 0.000 1.040 130 V HN 0.906 nan 8.190 nan 0.000 0.428 131 G N 3.343 111.819 108.800 -0.540 0.000 2.328 131 G HA2 0.266 4.226 3.960 -0.000 0.000 0.299 131 G HA3 0.266 4.226 3.960 -0.000 0.000 0.299 131 G C -1.408 173.333 174.900 -0.265 0.000 1.435 131 G CA -0.704 44.193 45.100 -0.338 0.000 0.865 131 G HN 0.736 nan 8.290 nan 0.000 0.601 132 E N 0.488 120.577 120.200 -0.186 0.000 2.159 132 E HA 0.322 4.672 4.350 -0.000 0.000 0.272 132 E C 0.738 177.242 176.600 -0.160 0.000 1.138 132 E CA -0.018 56.283 56.400 -0.166 0.000 0.915 132 E CB 1.102 30.730 29.700 -0.120 0.000 1.028 132 E HN 0.313 nan 8.360 nan 0.000 0.423 133 V N 4.560 124.370 119.914 -0.172 0.000 3.096 133 V HA -0.070 4.050 4.120 -0.000 0.000 0.306 133 V C 0.994 177.018 176.094 -0.116 0.000 1.088 133 V CA -0.326 61.891 62.300 -0.138 0.000 1.129 133 V CB 0.991 32.737 31.823 -0.128 0.000 1.014 133 V HN 0.704 nan 8.190 nan 0.000 0.486 134 N N 2.362 121.015 118.700 -0.078 0.000 2.418 134 N HA 0.117 4.857 4.740 -0.000 0.000 0.283 134 N C 0.673 176.169 175.510 -0.023 0.000 1.267 134 N CA -0.486 52.534 53.050 -0.050 0.000 0.975 134 N CB 0.293 38.758 38.487 -0.036 0.000 1.167 134 N HN 0.506 nan 8.380 nan 0.000 0.581 135 E N -0.715 119.483 120.200 -0.002 0.000 2.171 135 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 135 E C 0.165 176.777 176.600 0.021 0.000 0.997 135 E CA 1.618 58.032 56.400 0.023 0.000 0.810 135 E CB -0.215 29.496 29.700 0.018 0.000 0.738 135 E HN 0.571 nan 8.360 nan 0.000 0.467 136 D N -1.253 119.149 120.400 0.003 0.000 2.328 136 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 136 D C 0.811 177.104 176.300 -0.011 0.000 1.072 136 D CA 0.724 54.724 54.000 -0.000 0.000 0.850 136 D CB 0.422 41.219 40.800 -0.006 0.000 0.922 136 D HN 0.252 nan 8.370 nan 0.000 0.516 137 G N 1.336 110.123 108.800 -0.021 0.000 2.143 137 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 137 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 137 G C 0.060 174.919 174.900 -0.068 0.000 0.991 137 G CA 0.369 45.436 45.100 -0.055 0.000 0.689 137 G HN 0.482 nan 8.290 nan 0.000 0.522 138 E N -0.548 119.620 120.200 -0.053 0.000 2.249 138 E HA 0.716 5.066 4.350 -0.000 0.000 0.263 138 E C 0.366 176.929 176.600 -0.062 0.000 0.950 138 E CA -1.523 54.846 56.400 -0.053 0.000 0.827 138 E CB 0.878 30.556 29.700 -0.037 0.000 1.220 138 E HN -0.030 nan 8.360 nan 0.000 0.411 139 M N 2.206 121.768 119.600 -0.064 0.000 3.442 139 M HA 0.135 4.615 4.480 -0.000 0.000 0.232 139 M C -0.747 175.532 176.300 -0.034 0.000 1.508 139 M CA 0.423 55.672 55.300 -0.086 0.000 1.647 139 M CB -1.052 31.478 32.600 -0.117 0.000 1.126 139 M HN 0.472 nan 8.290 nan 0.000 0.557 140 T N 0.828 115.360 114.554 -0.037 0.000 2.840 140 T HA 0.808 5.158 4.350 -0.000 0.000 0.287 140 T C 0.325 175.011 174.700 -0.024 0.000 0.991 140 T CA -0.632 61.463 62.100 -0.008 0.000 0.964 140 T CB 2.048 70.907 68.868 -0.014 0.000 0.954 140 T HN 0.785 nan 8.240 nan 0.000 0.438 141 G N 1.750 110.547 108.800 -0.005 0.000 2.342 141 G HA2 0.422 4.382 3.960 -0.000 0.000 0.297 141 G HA3 0.422 4.382 3.960 -0.000 0.000 0.297 141 G C -0.632 174.254 174.900 -0.023 0.000 1.313 141 G CA -0.606 44.477 45.100 -0.028 0.000 0.830 141 G HN 0.414 nan 8.290 nan 0.000 0.506 142 E N -0.756 119.411 120.200 -0.056 0.000 2.481 142 E HA 0.261 4.611 4.350 -0.000 0.000 0.198 142 E C 1.010 177.491 176.600 -0.198 0.000 1.027 142 E CA 0.385 56.730 56.400 -0.091 0.000 0.900 142 E CB 0.374 30.030 29.700 -0.073 0.000 0.993 142 E HN 0.349 nan 8.360 nan 0.000 0.482 143 K N 0.467 120.763 120.400 -0.173 0.000 2.934 143 K HA 0.230 4.550 4.320 -0.000 0.000 0.210 143 K C -0.488 176.041 176.600 -0.119 0.000 1.122 143 K CA -0.241 55.904 56.287 -0.237 0.000 1.033 143 K CB 1.005 33.532 32.500 0.045 0.000 0.779 143 K HN -0.019 nan 8.250 nan 0.000 0.459 144 I N 1.447 121.883 120.570 -0.224 0.000 2.713 144 I HA 0.438 4.608 4.170 -0.000 0.000 0.300 144 I C 0.311 176.092 176.117 -0.562 0.000 1.009 144 I CA -0.695 60.363 61.300 -0.404 0.000 1.305 144 I CB 1.312 38.977 38.000 -0.558 0.000 1.430 144 I HN 0.106 nan 8.210 nan 0.000 0.546 145 A N 4.754 127.141 122.820 -0.720 0.000 2.488 145 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 145 A C -1.594 175.659 177.584 -0.553 0.000 1.044 145 A CA -0.518 51.153 52.037 -0.610 0.000 0.693 145 A CB 1.348 19.896 19.000 -0.755 0.000 1.272 145 A HN 0.589 nan 8.150 nan 0.000 0.402 146 Y N 2.245 122.334 120.300 -0.352 0.000 2.330 146 Y HA 0.615 5.165 4.550 -0.000 0.000 0.336 146 Y C -0.953 174.841 175.900 -0.176 0.000 1.036 146 Y CA -0.621 57.348 58.100 -0.218 0.000 1.125 146 Y CB 1.519 39.924 38.460 -0.092 0.000 1.194 146 Y HN 0.478 nan 8.280 nan 0.000 0.469 147 V N 7.671 126.969 119.914 -1.028 0.000 2.444 147 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 147 V C -0.640 174.980 176.094 -0.790 0.000 1.022 147 V CA -1.073 60.886 62.300 -0.567 0.000 0.850 147 V CB 0.577 32.334 31.823 -0.109 0.000 0.992 147 V HN 0.757 nan 8.190 nan 0.000 0.426 148 Y N 5.291 125.399 120.300 -0.320 0.000 2.394 148 Y HA 0.104 4.654 4.550 -0.000 0.000 0.351 148 Y C -1.046 174.821 175.900 -0.054 0.000 1.272 148 Y CA -0.808 57.221 58.100 -0.117 0.000 1.508 148 Y CB 0.146 38.543 38.460 -0.105 0.000 1.369 148 Y HN 0.459 nan 8.280 nan 0.000 0.639 149 P HA -0.181 nan 4.420 nan 0.000 0.220 149 P C 0.505 177.951 177.300 0.244 0.000 1.144 149 P CA 1.878 65.107 63.100 0.214 0.000 0.800 149 P CB 0.036 31.906 31.700 0.283 0.000 0.772 150 D N -0.693 119.907 120.400 0.334 0.000 2.363 150 D HA -0.119 4.521 4.640 -0.000 0.000 0.220 150 D C 0.387 176.816 176.300 0.214 0.000 0.994 150 D CA 0.243 54.431 54.000 0.313 0.000 0.890 150 D CB -1.012 40.029 40.800 0.401 0.000 0.906 150 D HN 0.189 nan 8.370 nan 0.000 0.530 151 E N -0.920 119.401 120.200 0.202 0.000 2.791 151 E HA -0.259 4.091 4.350 -0.000 0.000 0.271 151 E C 0.643 177.348 176.600 0.175 0.000 1.044 151 E CA 0.405 56.905 56.400 0.167 0.000 0.814 151 E CB -0.777 28.993 29.700 0.115 0.000 1.400 151 E HN 0.298 nan 8.360 nan 0.000 0.423 152 R N -0.950 119.677 120.500 0.211 0.000 2.622 152 R HA 0.101 4.441 4.340 -0.000 0.000 0.180 152 R C 0.502 176.949 176.300 0.245 0.000 0.813 152 R CA 0.716 56.934 56.100 0.196 0.000 1.049 152 R CB -0.068 30.327 30.300 0.159 0.000 1.438 152 R HN 0.007 nan 8.270 nan 0.000 0.636 153 T N 2.171 116.902 114.554 0.296 0.000 2.814 153 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 153 T C -0.072 174.885 174.700 0.427 0.000 0.956 153 T CA 0.038 62.339 62.100 0.334 0.000 1.123 153 T CB 1.254 70.312 68.868 0.318 0.000 0.902 153 T HN 0.283 nan 8.240 nan 0.000 0.528 154 A N 3.296 126.317 122.820 0.335 0.000 2.515 154 A HA 0.792 5.112 4.320 -0.000 0.000 0.296 154 A C -1.133 176.564 177.584 0.188 0.000 1.094 154 A CA -0.875 51.297 52.037 0.225 0.000 0.718 154 A CB 1.323 20.377 19.000 0.090 0.000 1.307 154 A HN 0.787 nan 8.150 nan 0.000 0.408 155 L N 1.983 123.293 121.223 0.145 0.000 2.337 155 L HA 0.347 4.687 4.340 -0.000 0.000 0.269 155 L C -1.273 175.712 176.870 0.192 0.000 1.018 155 L CA -0.416 54.526 54.840 0.170 0.000 0.876 155 L CB 0.907 43.050 42.059 0.141 0.000 1.236 155 L HN 0.777 nan 8.230 nan 0.000 0.436 156 Y N 2.869 123.136 120.300 -0.054 0.000 2.330 156 Y HA 0.791 5.341 4.550 -0.000 0.000 0.336 156 Y C 0.437 176.369 175.900 0.054 0.000 1.036 156 Y CA 0.034 58.035 58.100 -0.165 0.000 1.125 156 Y CB 1.703 39.927 38.460 -0.393 0.000 1.194 156 Y HN 0.617 nan 8.280 nan 0.000 0.469 157 G N 4.779 113.412 108.800 -0.279 0.000 2.513 157 G HA2 0.035 3.994 3.960 -0.000 0.000 0.182 157 G HA3 0.035 3.994 3.960 -0.000 0.000 0.182 157 G C -1.599 173.293 174.900 -0.013 0.000 1.190 157 G CA -1.099 43.855 45.100 -0.243 0.000 0.987 157 G HN 0.627 nan 8.290 nan 0.000 0.479 158 K N 0.261 120.647 120.400 -0.022 0.000 2.312 158 K HA 0.616 4.936 4.320 -0.000 0.000 0.287 158 K C -1.415 175.187 176.600 0.004 0.000 1.062 158 K CA -0.228 56.065 56.287 0.009 0.000 0.934 158 K CB 0.173 32.635 32.500 -0.064 0.000 1.027 158 K HN 0.210 nan 8.250 nan 0.000 0.478 159 F N 4.250 124.139 119.950 -0.102 0.000 2.565 159 F HA 0.472 4.999 4.527 -0.000 0.000 0.313 159 F C -0.163 175.589 175.800 -0.079 0.000 1.091 159 F CA -0.830 57.119 58.000 -0.085 0.000 0.915 159 F CB 1.597 40.541 39.000 -0.093 0.000 1.208 159 F HN 0.264 nan 8.300 nan 0.000 0.453 160 I N 2.471 123.090 120.570 0.083 0.000 2.420 160 I HA 0.218 4.388 4.170 -0.000 0.000 0.282 160 I C -0.566 175.559 176.117 0.013 0.000 1.019 160 I CA -0.467 60.847 61.300 0.024 0.000 1.130 160 I CB 1.302 39.292 38.000 -0.016 0.000 1.262 160 I HN 0.620 nan 8.210 nan 0.000 0.454 161 D N 5.412 125.819 120.400 0.011 0.000 2.723 161 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 161 D C 1.076 177.376 176.300 0.000 0.000 1.138 161 D CA 1.628 55.623 54.000 -0.009 0.000 0.676 161 D CB -0.706 40.078 40.800 -0.026 0.000 1.069 161 D HN 1.097 nan 8.370 nan 0.000 0.430 162 G N -0.261 108.570 108.800 0.053 0.000 2.225 162 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 162 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 162 G C 0.127 175.120 174.900 0.154 0.000 0.988 162 G CA 0.505 45.662 45.100 0.095 0.000 0.625 162 G HN 0.701 nan 8.290 nan 0.000 0.527 163 E N 0.580 120.798 120.200 0.030 0.000 2.229 163 E HA 0.534 4.884 4.350 -0.000 0.000 0.283 163 E C 0.690 177.169 176.600 -0.202 0.000 1.030 163 E CA -0.790 55.524 56.400 -0.143 0.000 0.836 163 E CB 0.327 29.868 29.700 -0.265 0.000 1.068 163 E HN 0.367 nan 8.360 nan 0.000 0.401 164 M N 6.728 126.085 119.600 -0.405 0.000 2.251 164 M HA 0.050 4.529 4.480 -0.000 0.000 0.346 164 M C -0.158 175.876 176.300 -0.444 0.000 1.499 164 M CA -0.209 54.494 55.300 -0.995 0.000 1.128 164 M CB 0.420 32.554 32.600 -0.776 0.000 1.809 164 M HN 0.671 nan 8.290 nan 0.000 0.464 165 I N 2.928 123.228 120.570 -0.449 0.000 2.810 165 I HA 0.163 4.333 4.170 -0.000 0.000 0.262 165 I C 0.471 176.501 176.117 -0.144 0.000 1.131 165 I CA 1.061 62.248 61.300 -0.189 0.000 1.453 165 I CB -0.431 37.481 38.000 -0.146 0.000 1.161 165 I HN 0.704 nan 8.210 nan 0.000 0.444 166 E N 0.819 120.896 120.200 -0.205 0.000 2.649 166 E HA 0.453 4.803 4.350 -0.000 0.000 0.310 166 E C -0.582 175.957 176.600 -0.101 0.000 1.036 166 E CA -0.208 56.128 56.400 -0.105 0.000 0.772 166 E CB 1.103 30.754 29.700 -0.082 0.000 1.513 166 E HN 0.232 nan 8.360 nan 0.000 0.384 167 G N 2.917 111.691 108.800 -0.043 0.000 2.388 167 G HA2 0.481 4.441 3.960 -0.000 0.000 0.330 167 G HA3 0.481 4.441 3.960 -0.000 0.000 0.330 167 G C -0.679 174.359 174.900 0.231 0.000 1.142 167 G CA -0.473 44.669 45.100 0.071 0.000 0.908 167 G HN 0.220 nan 8.290 nan 0.000 0.473 168 K N 0.799 121.332 120.400 0.222 0.000 2.259 168 K HA 0.369 4.689 4.320 -0.000 0.000 0.249 168 K C -0.775 176.013 176.600 0.314 0.000 0.942 168 K CA -0.934 55.517 56.287 0.273 0.000 0.816 168 K CB 2.612 35.215 32.500 0.172 0.000 1.155 168 K HN 0.346 nan 8.250 nan 0.000 0.428 169 L N 2.206 123.658 121.223 0.381 0.000 2.499 169 L HA 0.286 4.626 4.340 -0.000 0.000 0.273 169 L C -0.653 176.352 176.870 0.224 0.000 1.195 169 L CA 0.944 55.959 54.840 0.292 0.000 0.882 169 L CB 0.302 42.554 42.059 0.322 0.000 1.133 169 L HN 0.824 nan 8.230 nan 0.000 0.483 170 A N 3.033 125.973 122.820 0.199 0.000 2.588 170 A HA 0.813 5.133 4.320 -0.000 0.000 0.290 170 A C -0.796 176.915 177.584 0.212 0.000 1.136 170 A CA -0.549 51.601 52.037 0.189 0.000 0.681 170 A CB 1.319 20.419 19.000 0.166 0.000 1.282 170 A HN 0.586 nan 8.150 nan 0.000 0.421 171 T N 1.125 115.813 114.554 0.222 0.000 2.824 171 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 171 T C -0.823 174.028 174.700 0.252 0.000 0.993 171 T CA -0.299 61.931 62.100 0.218 0.000 0.967 171 T CB 1.169 70.122 68.868 0.141 0.000 0.960 171 T HN 0.734 nan 8.240 nan 0.000 0.441 172 L N 5.098 126.462 121.223 0.236 0.000 2.363 172 L HA 0.274 4.614 4.340 -0.000 0.000 0.286 172 L C 1.086 177.939 176.870 -0.028 0.000 1.106 172 L CA -0.011 54.833 54.840 0.008 0.000 0.859 172 L CB -0.049 42.044 42.059 0.058 0.000 1.223 172 L HN 0.623 nan 8.230 nan 0.000 0.446 173 M N 1.928 121.485 119.600 -0.071 0.000 2.123 173 M HA 0.090 4.570 4.480 -0.000 0.000 0.263 173 M C 0.823 177.112 176.300 -0.018 0.000 1.069 173 M CA 1.011 56.300 55.300 -0.020 0.000 1.133 173 M CB -1.305 31.290 32.600 -0.008 0.000 1.356 173 M HN 0.779 nan 8.290 nan 0.000 0.415 174 S N -1.847 113.836 115.700 -0.029 0.000 2.615 174 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 174 S C -0.742 173.850 174.600 -0.014 0.000 1.161 174 S CA -0.939 57.270 58.200 0.014 0.000 0.817 174 S CB 2.182 65.423 63.200 0.069 0.000 1.131 174 S HN 0.115 nan 8.310 nan 0.000 0.467 175 T N 1.481 116.035 114.554 -0.000 0.000 2.864 175 T HA 0.441 4.791 4.350 -0.000 0.000 0.310 175 T C -0.937 173.766 174.700 0.005 0.000 1.040 175 T CA -0.378 61.698 62.100 -0.041 0.000 0.977 175 T CB 0.933 69.786 68.868 -0.024 0.000 0.976 175 T HN 0.687 nan 8.240 nan 0.000 0.459 176 E N 3.204 123.411 120.200 0.013 0.000 1.993 176 E HA 0.167 4.517 4.350 -0.000 0.000 0.271 176 E C -0.393 176.229 176.600 0.035 0.000 1.008 176 E CA -0.275 56.186 56.400 0.102 0.000 0.814 176 E CB 0.148 30.058 29.700 0.349 0.000 1.098 176 E HN 0.693 nan 8.360 nan 0.000 0.407 177 E N 2.774 122.984 120.200 0.016 0.000 2.340 177 E HA -0.282 4.068 4.350 -0.000 0.000 0.240 177 E C 0.657 177.262 176.600 0.007 0.000 1.154 177 E CA 0.301 56.705 56.400 0.006 0.000 0.717 177 E CB -1.624 28.086 29.700 0.016 0.000 1.250 177 E HN 1.076 nan 8.360 nan 0.000 0.386 178 G N -0.004 108.800 108.800 0.007 0.000 2.267 178 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.257 178 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.257 178 G C 0.339 175.355 174.900 0.193 0.000 0.998 178 G CA 0.531 45.678 45.100 0.078 0.000 0.620 178 G HN 0.304 nan 8.290 nan 0.000 0.529 179 R N 1.960 122.469 120.500 0.015 0.000 2.234 179 R HA 0.426 4.766 4.340 -0.000 0.000 0.324 179 R C -2.277 173.808 176.300 -0.359 0.000 1.054 179 R CA -1.413 54.610 56.100 -0.129 0.000 0.912 179 R CB 1.437 31.646 30.300 -0.151 0.000 1.030 179 R HN 0.247 nan 8.270 nan 0.000 0.455 180 P HA 0.120 nan 4.420 nan 0.000 0.281 180 P C -1.144 175.569 177.300 -0.980 0.000 1.249 180 P CA -0.299 62.420 63.100 -0.636 0.000 0.810 180 P CB 1.282 32.594 31.700 -0.646 0.000 1.008 181 H N 1.893 120.615 119.070 -0.580 0.000 2.708 181 H HA 0.370 4.926 4.556 -0.000 0.000 0.320 181 H C -0.521 174.451 175.328 -0.593 0.000 0.991 181 H CA -0.246 55.534 56.048 -0.448 0.000 1.243 181 H CB 0.306 29.934 29.762 -0.224 0.000 1.446 181 H HN 0.287 nan 8.280 nan 0.000 0.502 182 F N 1.063 120.900 119.950 -0.188 0.000 2.422 182 F HA 0.288 4.814 4.527 -0.000 0.000 0.333 182 F C 0.809 176.509 175.800 -0.168 0.000 1.095 182 F CA -0.604 57.230 58.000 -0.276 0.000 1.038 182 F CB 1.735 40.313 39.000 -0.704 0.000 1.156 182 F HN 0.391 nan 8.300 nan 0.000 0.483 183 E N 3.585 123.859 120.200 0.124 0.000 2.185 183 E HA 0.399 4.749 4.350 -0.000 0.000 0.261 183 E C -1.039 175.639 176.600 0.130 0.000 0.879 183 E CA -0.579 55.882 56.400 0.100 0.000 0.756 183 E CB 1.079 30.823 29.700 0.073 0.000 1.152 183 E HN 0.565 nan 8.360 nan 0.000 0.416 184 L N 3.720 125.028 121.223 0.141 0.000 2.506 184 L HA 0.081 4.421 4.340 -0.000 0.000 0.281 184 L C 0.697 177.644 176.870 0.128 0.000 1.228 184 L CA 0.143 55.077 54.840 0.156 0.000 0.850 184 L CB 0.154 42.311 42.059 0.164 0.000 1.110 184 L HN 0.481 nan 8.230 nan 0.000 0.496 185 M N 2.209 121.891 119.600 0.136 0.000 2.283 185 M HA 0.351 4.831 4.480 -0.000 0.000 0.314 185 M C -2.033 174.327 176.300 0.101 0.000 1.153 185 M CA -2.278 53.091 55.300 0.116 0.000 1.084 185 M CB -0.076 32.601 32.600 0.129 0.000 1.468 185 M HN 0.225 nan 8.290 nan 0.000 0.474 186 P HA 0.395 nan 4.420 nan 0.000 0.267 186 P C -0.199 177.142 177.300 0.067 0.000 1.205 186 P CA 0.518 63.657 63.100 0.065 0.000 0.765 186 P CB 0.286 32.017 31.700 0.052 0.000 0.828 187 G N 2.614 111.448 108.800 0.057 0.000 2.587 187 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 187 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 187 G C -0.574 174.356 174.900 0.050 0.000 1.236 187 G CA -0.825 44.304 45.100 0.048 0.000 0.820 187 G HN 0.465 nan 8.290 nan 0.000 0.645 188 N N 0.258 118.973 118.700 0.026 0.000 2.480 188 N HA 0.248 4.988 4.740 -0.000 0.000 0.281 188 N C 0.259 175.756 175.510 -0.023 0.000 1.381 188 N CA -0.023 53.038 53.050 0.017 0.000 0.903 188 N CB 1.081 39.576 38.487 0.013 0.000 1.274 188 N HN 0.529 nan 8.380 nan 0.000 0.505 189 S N 0.436 116.105 115.700 -0.053 0.000 2.549 189 S HA 0.244 4.713 4.470 -0.000 0.000 0.283 189 S C 0.529 174.976 174.600 -0.255 0.000 1.320 189 S CA -0.232 57.858 58.200 -0.184 0.000 1.058 189 S CB 1.619 64.658 63.200 -0.268 0.000 0.882 189 S HN -0.040 nan 8.310 nan 0.000 0.498 190 V N 4.109 123.857 119.914 -0.277 0.000 2.417 190 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 190 V C -1.062 174.875 176.094 -0.261 0.000 1.024 190 V CA -0.648 61.545 62.300 -0.179 0.000 0.861 190 V CB 0.721 32.507 31.823 -0.062 0.000 0.985 190 V HN 0.779 nan 8.190 nan 0.000 0.436 191 Y N 4.150 124.455 120.300 0.007 0.000 2.420 191 Y HA 0.735 5.285 4.550 -0.000 0.000 0.334 191 Y C 0.320 176.189 175.900 -0.051 0.000 1.094 191 Y CA -0.561 57.507 58.100 -0.053 0.000 1.126 191 Y CB 1.555 39.983 38.460 -0.053 0.000 1.217 191 Y HN 0.905 nan 8.280 nan 0.000 0.462 192 H N -0.883 118.194 119.070 0.011 0.000 3.008 192 H HA 0.394 4.949 4.556 -0.000 0.000 0.354 192 H C -1.658 173.647 175.328 -0.039 0.000 1.252 192 H CA -1.562 54.449 56.048 -0.061 0.000 1.117 192 H CB 0.661 30.383 29.762 -0.068 0.000 1.857 192 H HN 0.497 nan 8.280 nan 0.000 0.547 193 F N 2.054 121.967 119.950 -0.061 0.000 2.590 193 F HA 0.201 4.728 4.527 -0.000 0.000 0.389 193 F C -0.087 175.707 175.800 -0.010 0.000 1.049 193 F CA 0.325 58.272 58.000 -0.089 0.000 1.199 193 F CB 0.273 39.238 39.000 -0.058 0.000 1.058 193 F HN 0.779 nan 8.300 nan 0.000 0.556 194 D N 5.420 125.436 120.400 -0.640 0.000 2.945 194 D HA 0.062 4.702 4.640 -0.000 0.000 0.340 194 D C -0.539 175.462 176.300 -0.498 0.000 1.240 194 D CA -0.434 53.274 54.000 -0.487 0.000 0.749 194 D CB -0.051 40.473 40.800 -0.460 0.000 1.217 194 D HN 0.531 nan 8.370 nan 0.000 0.514 195 K N 1.043 120.935 120.400 -0.846 0.000 2.472 195 K HA 0.103 4.423 4.320 -0.000 0.000 0.280 195 K C 0.524 176.989 176.600 -0.224 0.000 1.028 195 K CA -0.062 55.934 56.287 -0.485 0.000 1.045 195 K CB 0.430 32.634 32.500 -0.493 0.000 0.902 195 K HN 0.354 nan 8.250 nan 0.000 0.478 196 S N 2.633 118.262 115.700 -0.119 0.000 2.587 196 S HA 0.100 4.570 4.470 -0.000 0.000 0.260 196 S C 0.441 174.992 174.600 -0.082 0.000 1.353 196 S CA -0.088 58.054 58.200 -0.097 0.000 0.995 196 S CB 0.974 64.113 63.200 -0.102 0.000 0.912 196 S HN 0.766 nan 8.310 nan 0.000 0.568 197 T N -2.471 112.039 114.554 -0.073 0.000 2.718 197 T HA 0.510 4.860 4.350 -0.000 0.000 0.267 197 T C 1.282 175.951 174.700 -0.052 0.000 0.957 197 T CA -0.108 61.961 62.100 -0.051 0.000 1.025 197 T CB 0.564 69.409 68.868 -0.038 0.000 1.355 197 T HN 0.938 nan 8.240 nan 0.000 0.572 198 S N 0.025 115.703 115.700 -0.036 0.000 2.453 198 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 198 S C 1.823 176.406 174.600 -0.028 0.000 1.005 198 S CA 1.059 59.239 58.200 -0.034 0.000 0.949 198 S CB -0.775 62.412 63.200 -0.023 0.000 0.774 198 S HN 0.974 nan 8.310 nan 0.000 0.510 199 S N -1.181 114.505 115.700 -0.023 0.000 2.593 199 S HA 0.291 4.761 4.470 -0.000 0.000 0.235 199 S C 0.443 175.040 174.600 -0.006 0.000 1.059 199 S CA -0.020 58.178 58.200 -0.003 0.000 0.953 199 S CB -0.332 62.872 63.200 0.006 0.000 0.897 199 S HN 0.510 nan 8.310 nan 0.000 0.507 200 C N 2.112 121.387 119.300 -0.041 0.000 2.255 200 C HA 0.618 5.078 4.460 -0.000 0.000 0.326 200 C C 1.549 176.451 174.990 -0.147 0.000 1.258 200 C CA -0.986 57.988 59.018 -0.073 0.000 1.676 200 C CB -0.945 26.765 27.740 -0.049 0.000 2.314 200 C HN 0.718 nan 8.230 nan 0.000 0.509 201 I N 4.017 124.416 120.570 -0.286 0.000 2.876 201 I HA 0.112 4.282 4.170 -0.000 0.000 0.264 201 I C 0.803 176.789 176.117 -0.220 0.000 1.204 201 I CA 1.008 62.076 61.300 -0.386 0.000 1.485 201 I CB 0.151 37.645 38.000 -0.842 0.000 1.103 201 I HN 0.749 nan 8.210 nan 0.000 0.446 202 S N -2.132 113.476 115.700 -0.153 0.000 2.622 202 S HA 0.139 4.609 4.470 -0.000 0.000 0.275 202 S C 0.314 174.902 174.600 -0.020 0.000 1.112 202 S CA -0.313 57.875 58.200 -0.019 0.000 0.837 202 S CB 1.133 64.415 63.200 0.135 0.000 1.082 202 S HN 0.055 nan 8.310 nan 0.000 0.456 203 T N 2.473 117.026 114.554 -0.001 0.000 3.081 203 T HA 0.252 4.602 4.350 -0.000 0.000 0.255 203 T C 0.276 174.995 174.700 0.032 0.000 1.113 203 T CA 0.370 62.486 62.100 0.026 0.000 1.082 203 T CB -0.304 68.613 68.868 0.081 0.000 0.939 203 T HN 0.555 nan 8.240 nan 0.000 0.506 204 N N 0.789 119.505 118.700 0.026 0.000 2.711 204 N HA 0.353 5.092 4.740 -0.000 0.000 0.263 204 N C 0.755 176.293 175.510 0.046 0.000 1.667 204 N CA -0.045 53.021 53.050 0.026 0.000 0.785 204 N CB 1.274 39.758 38.487 -0.005 0.000 1.231 204 N HN 0.141 nan 8.380 nan 0.000 0.503 205 A N 0.313 123.181 122.820 0.080 0.000 2.032 205 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 205 A C 1.657 179.252 177.584 0.019 0.000 1.165 205 A CA 1.147 53.271 52.037 0.145 0.000 0.645 205 A CB -0.146 18.992 19.000 0.230 0.000 0.807 205 A HN 0.479 nan 8.150 nan 0.000 0.453 206 L N -0.924 120.317 121.223 0.030 0.000 2.700 206 L HA 0.261 4.601 4.340 -0.000 0.000 0.234 206 L C 0.081 176.950 176.870 -0.002 0.000 1.156 206 L CA -0.405 54.439 54.840 0.008 0.000 0.946 206 L CB 0.298 42.380 42.059 0.038 0.000 1.216 206 L HN 0.330 nan 8.230 nan 0.000 0.493 207 L N 2.244 123.467 121.223 -0.000 0.000 2.268 207 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 207 L C -2.298 174.613 176.870 0.068 0.000 1.064 207 L CA -1.853 53.000 54.840 0.021 0.000 0.824 207 L CB 0.306 42.360 42.059 -0.008 0.000 1.202 207 L HN -0.195 nan 8.230 nan 0.000 0.433 208 P HA 0.051 nan 4.420 nan 0.000 0.271 208 P C -1.103 176.329 177.300 0.220 0.000 1.244 208 P CA -0.244 62.920 63.100 0.106 0.000 0.793 208 P CB 0.452 32.202 31.700 0.082 0.000 0.984 209 D N 1.200 121.738 120.400 0.229 0.000 2.280 209 D HA 0.092 4.731 4.640 -0.000 0.000 0.243 209 D C -1.446 174.972 176.300 0.196 0.000 1.129 209 D CA -2.199 51.986 54.000 0.307 0.000 0.848 209 D CB 1.189 42.294 40.800 0.509 0.000 1.107 209 D HN 0.138 nan 8.370 nan 0.000 0.471 210 P HA -0.201 nan 4.420 nan 0.000 0.218 210 P C 1.322 178.601 177.300 -0.034 0.000 1.148 210 P CA 0.914 64.049 63.100 0.057 0.000 0.822 210 P CB 0.033 31.761 31.700 0.047 0.000 0.784 211 Y N 1.166 121.269 120.300 -0.328 0.000 2.286 211 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 211 Y C 2.528 178.324 175.900 -0.173 0.000 1.124 211 Y CA 1.411 59.265 58.100 -0.409 0.000 1.178 211 Y CB -0.477 37.439 38.460 -0.907 0.000 1.010 211 Y HN -0.104 nan 8.280 nan 0.000 0.536 212 E N -0.591 119.590 120.200 -0.032 0.000 2.072 212 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 212 E C 2.246 178.774 176.600 -0.121 0.000 0.985 212 E CA 1.261 57.584 56.400 -0.127 0.000 0.801 212 E CB -0.086 29.620 29.700 0.011 0.000 0.750 212 E HN 0.403 nan 8.360 nan 0.000 0.452 213 S N 0.858 116.529 115.700 -0.047 0.000 2.402 213 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 213 S C 1.559 176.125 174.600 -0.057 0.000 1.030 213 S CA 0.969 59.154 58.200 -0.024 0.000 1.003 213 S CB -0.135 63.074 63.200 0.015 0.000 0.813 213 S HN 0.260 nan 8.310 nan 0.000 0.477 214 E N 0.610 120.734 120.200 -0.126 0.000 2.230 214 E HA 0.078 4.428 4.350 -0.000 0.000 0.192 214 E C 1.993 178.497 176.600 -0.160 0.000 0.987 214 E CA 0.501 56.821 56.400 -0.134 0.000 0.841 214 E CB 0.020 29.621 29.700 -0.164 0.000 0.783 214 E HN 0.475 nan 8.360 nan 0.000 0.481 215 R N 0.222 120.576 120.500 -0.243 0.000 2.195 215 R HA 0.118 4.458 4.340 -0.000 0.000 0.197 215 R C 0.987 177.219 176.300 -0.113 0.000 0.990 215 R CA 0.320 56.289 56.100 -0.218 0.000 1.048 215 R CB 0.890 30.958 30.300 -0.387 0.000 0.997 215 R HN 0.011 nan 8.270 nan 0.000 0.502 216 V N -2.209 117.652 119.914 -0.088 0.000 3.141 216 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 216 V C -1.328 174.822 176.094 0.093 0.000 1.157 216 V CA -1.305 60.970 62.300 -0.042 0.000 1.041 216 V CB 1.767 33.514 31.823 -0.127 0.000 1.071 216 V HN 0.224 nan 8.190 nan 0.000 0.441 217 Y N -0.663 119.644 120.300 0.011 0.000 2.581 217 Y HA 0.880 5.430 4.550 -0.000 0.000 0.337 217 Y C -1.354 174.599 175.900 0.088 0.000 1.108 217 Y CA -1.462 56.649 58.100 0.019 0.000 1.033 217 Y CB 1.297 39.756 38.460 -0.002 0.000 1.318 217 Y HN 0.554 nan 8.280 nan 0.000 0.459 218 V N 2.563 122.616 119.914 0.231 0.000 2.539 218 V HA 0.960 5.080 4.120 -0.000 0.000 0.292 218 V C 0.049 176.291 176.094 0.246 0.000 1.045 218 V CA 0.175 62.575 62.300 0.168 0.000 0.945 218 V CB 0.704 32.573 31.823 0.077 0.000 0.993 218 V HN 1.256 nan 8.190 nan 0.000 0.464 219 A N 2.752 125.712 122.820 0.233 0.000 2.586 219 A HA 0.587 4.907 4.320 -0.000 0.000 0.290 219 A C -0.573 177.123 177.584 0.185 0.000 1.086 219 A CA -0.674 51.436 52.037 0.122 0.000 0.665 219 A CB 0.924 19.869 19.000 -0.091 0.000 1.279 219 A HN 0.787 nan 8.150 nan 0.000 0.423 220 E N 0.981 121.235 120.200 0.090 0.000 2.558 220 E HA 0.205 4.555 4.350 -0.000 0.000 0.255 220 E C 0.400 177.130 176.600 0.217 0.000 0.968 220 E CA 0.455 56.919 56.400 0.106 0.000 0.939 220 E CB 0.389 30.119 29.700 0.050 0.000 0.921 220 E HN 0.682 nan 8.360 nan 0.000 0.477 221 S N 3.757 119.564 115.700 0.178 0.000 2.568 221 S HA 0.001 4.471 4.470 -0.000 0.000 0.282 221 S C 1.361 176.055 174.600 0.156 0.000 1.338 221 S CA -0.423 57.876 58.200 0.164 0.000 1.045 221 S CB 0.485 63.684 63.200 -0.002 0.000 0.873 221 S HN 0.629 nan 8.310 nan 0.000 0.516 222 L N 3.741 125.068 121.223 0.173 0.000 2.291 222 L HA 0.115 4.455 4.340 -0.000 0.000 0.214 222 L C 0.721 177.615 176.870 0.040 0.000 1.120 222 L CA 0.446 55.358 54.840 0.118 0.000 0.799 222 L CB -0.309 41.823 42.059 0.121 0.000 0.925 222 L HN 0.625 nan 8.230 nan 0.000 0.446 223 I N -0.216 120.353 120.570 -0.002 0.000 2.692 223 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 223 I C 0.788 176.897 176.117 -0.014 0.000 1.159 223 I CA 0.084 61.369 61.300 -0.024 0.000 1.423 223 I CB 0.811 38.767 38.000 -0.073 0.000 1.380 223 I HN -0.023 nan 8.210 nan 0.000 0.580 224 S N 3.796 119.494 115.700 -0.003 0.000 2.533 224 S HA 0.019 4.489 4.470 -0.000 0.000 0.282 224 S C 0.514 175.107 174.600 -0.012 0.000 1.304 224 S CA -0.294 57.908 58.200 0.003 0.000 1.063 224 S CB 0.621 63.832 63.200 0.018 0.000 0.881 224 S HN 0.763 nan 8.310 nan 0.000 0.493 225 S N 1.257 116.951 115.700 -0.011 0.000 3.550 225 S HA -0.221 4.249 4.470 -0.000 0.000 0.372 225 S C 0.464 175.019 174.600 -0.075 0.000 0.966 225 S CA 0.549 58.736 58.200 -0.022 0.000 1.229 225 S CB -1.373 61.828 63.200 0.002 0.000 0.917 225 S HN 1.044 nan 8.310 nan 0.000 0.496 226 A N -0.338 122.426 122.820 -0.092 0.000 2.605 226 A HA 0.671 4.991 4.320 -0.000 0.000 0.292 226 A C 1.379 178.890 177.584 -0.122 0.000 1.055 226 A CA 0.799 52.732 52.037 -0.174 0.000 0.969 226 A CB -0.221 18.662 19.000 -0.195 0.000 1.236 226 A HN 2.037 nan 8.150 nan 0.000 0.534 227 G N 0.529 109.291 108.800 -0.064 0.000 2.596 227 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.295 227 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.295 227 G C -0.081 174.818 174.900 -0.001 0.000 1.240 227 G CA 0.499 45.583 45.100 -0.026 0.000 0.985 227 G HN 0.646 nan 8.290 nan 0.000 0.555 228 E N 0.467 120.673 120.200 0.010 0.000 2.318 228 E HA 0.538 4.888 4.350 -0.000 0.000 0.265 228 E C 0.582 177.191 176.600 0.014 0.000 1.069 228 E CA 0.001 56.425 56.400 0.041 0.000 0.893 228 E CB 1.307 31.035 29.700 0.046 0.000 1.076 228 E HN 0.851 nan 8.360 nan 0.000 0.414 229 G N 0.572 109.410 108.800 0.065 0.000 2.816 229 G HA2 0.534 4.494 3.960 -0.000 0.000 0.288 229 G HA3 0.534 4.494 3.960 -0.000 0.000 0.288 229 G C -1.713 173.115 174.900 -0.120 0.000 1.334 229 G CA -0.619 44.429 45.100 -0.088 0.000 0.978 229 G HN 0.289 nan 8.290 nan 0.000 0.493 230 L N -0.252 120.756 121.223 -0.358 0.000 2.322 230 L HA 0.825 5.164 4.340 -0.000 0.000 0.281 230 L C -1.511 174.982 176.870 -0.628 0.000 1.014 230 L CA -0.854 53.794 54.840 -0.319 0.000 0.815 230 L CB 1.089 42.997 42.059 -0.252 0.000 1.247 230 L HN 0.332 nan 8.230 nan 0.000 0.421 231 F N 2.032 121.665 119.950 -0.528 0.000 2.546 231 F HA 0.511 5.038 4.527 -0.000 0.000 0.320 231 F C 0.489 175.967 175.800 -0.537 0.000 1.076 231 F CA -0.602 57.004 58.000 -0.656 0.000 0.928 231 F CB 2.122 40.409 39.000 -1.188 0.000 1.189 231 F HN 0.420 nan 8.300 nan 0.000 0.465 232 S N 1.456 117.078 115.700 -0.130 0.000 2.523 232 S HA 0.212 4.682 4.470 -0.000 0.000 0.275 232 S C 0.963 175.619 174.600 0.094 0.000 1.281 232 S CA -0.431 57.741 58.200 -0.046 0.000 1.050 232 S CB 0.675 63.852 63.200 -0.038 0.000 0.937 232 S HN 0.728 nan 8.310 nan 0.000 0.492 233 K N 2.150 122.623 120.400 0.121 0.000 2.243 233 K HA 0.088 4.408 4.320 -0.000 0.000 0.201 233 K C 0.566 177.221 176.600 0.092 0.000 1.051 233 K CA 0.784 57.185 56.287 0.190 0.000 0.970 233 K CB 0.152 32.728 32.500 0.127 0.000 0.755 233 K HN 0.645 nan 8.250 nan 0.000 0.465 234 V N -4.064 115.875 119.914 0.042 0.000 3.181 234 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 234 V C -1.201 174.901 176.094 0.013 0.000 1.214 234 V CA -1.470 60.844 62.300 0.022 0.000 1.053 234 V CB 1.537 33.361 31.823 0.002 0.000 1.069 234 V HN -0.062 nan 8.190 nan 0.000 0.441 235 A N 1.447 124.274 122.820 0.012 0.000 2.409 235 A HA 0.788 5.108 4.320 -0.000 0.000 0.262 235 A C 0.049 177.636 177.584 0.004 0.000 1.113 235 A CA 0.290 52.332 52.037 0.009 0.000 0.790 235 A CB 0.180 19.186 19.000 0.011 0.000 1.046 235 A HN 2.306 nan 8.150 nan 0.000 0.496 236 V N 0.127 120.042 119.914 0.002 0.000 3.159 236 V HA 0.955 5.074 4.120 -0.000 0.000 0.308 236 V C 0.395 176.496 176.094 0.011 0.000 1.190 236 V CA -0.196 62.108 62.300 0.008 0.000 1.037 236 V CB 1.229 33.053 31.823 0.003 0.000 1.060 236 V HN 1.321 nan 8.190 nan 0.000 0.437 237 G N 0.663 109.475 108.800 0.021 0.000 2.543 237 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 237 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 237 G C -2.836 172.078 174.900 0.024 0.000 1.310 237 G CA -1.639 43.474 45.100 0.021 0.000 1.025 237 G HN 0.711 nan 8.290 nan 0.000 0.502 238 P HA 0.097 nan 4.420 nan 0.000 0.270 238 P C -0.189 177.136 177.300 0.042 0.000 1.223 238 P CA -0.147 62.968 63.100 0.026 0.000 0.785 238 P CB 0.345 32.059 31.700 0.023 0.000 0.923 239 N N -2.381 116.347 118.700 0.047 0.000 2.741 239 N HA -0.125 4.615 4.740 -0.000 0.000 0.250 239 N C -0.771 174.796 175.510 0.096 0.000 1.115 239 N CA 1.109 54.202 53.050 0.071 0.000 0.724 239 N CB -2.180 36.350 38.487 0.071 0.000 1.090 239 N HN 0.389 nan 8.380 nan 0.000 0.558 240 T N 0.496 115.101 114.554 0.084 0.000 2.799 240 T HA 0.416 4.766 4.350 -0.000 0.000 0.286 240 T C 0.787 175.563 174.700 0.127 0.000 0.973 240 T CA -0.519 61.650 62.100 0.114 0.000 1.035 240 T CB 2.423 71.339 68.868 0.081 0.000 0.932 240 T HN -0.079 nan 8.240 nan 0.000 0.469 241 V N 5.577 125.619 119.914 0.213 0.000 2.470 241 V HA 0.088 4.208 4.120 -0.000 0.000 0.276 241 V C 0.853 177.041 176.094 0.157 0.000 1.040 241 V CA 0.012 62.436 62.300 0.207 0.000 1.008 241 V CB 0.586 32.598 31.823 0.316 0.000 0.990 241 V HN 0.876 nan 8.190 nan 0.000 0.477 242 M N 2.570 122.153 119.600 -0.028 0.000 2.800 242 M HA 0.227 4.707 4.480 -0.000 0.000 0.257 242 M C 0.800 176.918 176.300 -0.304 0.000 1.309 242 M CA 0.752 55.961 55.300 -0.152 0.000 1.202 242 M CB 0.247 32.767 32.600 -0.132 0.000 1.273 242 M HN 0.627 nan 8.290 nan 0.000 0.528 243 S N -0.751 114.735 115.700 -0.357 0.000 2.579 243 S HA 0.712 5.181 4.470 -0.000 0.000 0.272 243 S C -1.743 172.555 174.600 -0.504 0.000 1.141 243 S CA -0.673 57.248 58.200 -0.465 0.000 0.843 243 S CB 1.217 64.282 63.200 -0.224 0.000 1.122 243 S HN 0.105 nan 8.310 nan 0.000 0.468 244 F N 2.004 121.967 119.950 0.022 0.000 2.450 244 F HA 0.446 4.973 4.527 -0.000 0.000 0.332 244 F C -0.504 175.291 175.800 -0.009 0.000 1.093 244 F CA -0.778 57.219 58.000 -0.005 0.000 1.003 244 F CB 1.195 40.184 39.000 -0.019 0.000 1.151 244 F HN 0.601 nan 8.300 nan 0.000 0.474 245 Y N 3.932 124.311 120.300 0.132 0.000 2.841 245 Y HA 0.220 4.770 4.550 -0.000 0.000 0.329 245 Y C -0.079 175.771 175.900 -0.082 0.000 1.062 245 Y CA -0.488 57.639 58.100 0.044 0.000 1.281 245 Y CB -0.021 38.462 38.460 0.037 0.000 1.147 245 Y HN 0.608 nan 8.280 nan 0.000 0.521 246 N N 2.606 121.220 118.700 -0.142 0.000 2.477 246 N HA 0.752 5.492 4.740 -0.000 0.000 0.284 246 N C -0.472 174.902 175.510 -0.227 0.000 1.182 246 N CA 0.100 52.965 53.050 -0.308 0.000 0.949 246 N CB 1.883 39.779 38.487 -0.984 0.000 1.204 246 N HN 0.767 nan 8.380 nan 0.000 0.526 247 G N -0.284 108.382 108.800 -0.224 0.000 2.322 247 G HA2 0.220 4.180 3.960 -0.000 0.000 0.295 247 G HA3 0.220 4.180 3.960 -0.000 0.000 0.295 247 G C -0.743 174.040 174.900 -0.196 0.000 1.369 247 G CA -0.383 44.556 45.100 -0.268 0.000 0.821 247 G HN 0.564 nan 8.290 nan 0.000 0.536 248 V N -1.554 118.245 119.914 -0.191 0.000 3.096 248 V HA 0.704 4.823 4.120 -0.000 0.000 0.306 248 V C 0.214 176.248 176.094 -0.099 0.000 1.088 248 V CA -0.476 61.746 62.300 -0.131 0.000 1.129 248 V CB 0.727 32.490 31.823 -0.100 0.000 1.014 248 V HN 0.765 nan 8.190 nan 0.000 0.486 249 R N 4.111 124.563 120.500 -0.079 0.000 2.343 249 R HA 0.790 5.130 4.340 -0.000 0.000 0.320 249 R C -0.251 176.009 176.300 -0.067 0.000 0.956 249 R CA -0.338 55.718 56.100 -0.073 0.000 0.836 249 R CB 1.337 31.605 30.300 -0.054 0.000 1.151 249 R HN 0.924 nan 8.270 nan 0.000 0.450 250 I N -2.109 118.409 120.570 -0.086 0.000 3.239 250 I HA 0.604 4.774 4.170 -0.000 0.000 0.314 250 I C 0.147 176.206 176.117 -0.097 0.000 1.126 250 I CA -1.188 60.067 61.300 -0.073 0.000 0.973 250 I CB 2.251 40.212 38.000 -0.066 0.000 1.252 250 I HN 0.453 nan 8.210 nan 0.000 0.463 251 T N -2.157 112.361 114.554 -0.060 0.000 2.849 251 T HA 0.298 4.648 4.350 -0.000 0.000 0.284 251 T C 0.703 175.362 174.700 -0.069 0.000 1.004 251 T CA 0.068 62.144 62.100 -0.040 0.000 1.021 251 T CB 0.864 69.743 68.868 0.018 0.000 1.013 251 T HN 0.694 nan 8.240 nan 0.000 0.527 252 H N 0.084 119.143 119.070 -0.019 0.000 2.357 252 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 252 H C 2.447 177.776 175.328 0.001 0.000 1.082 252 H CA 2.187 58.222 56.048 -0.021 0.000 1.342 252 H CB -0.095 29.651 29.762 -0.026 0.000 1.389 252 H HN 0.775 nan 8.280 nan 0.000 0.511 253 Q N 1.398 121.276 119.800 0.130 0.000 2.045 253 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 253 Q C 2.168 178.211 176.000 0.071 0.000 0.991 253 Q CA 2.362 58.217 55.803 0.086 0.000 0.851 253 Q CB -0.300 28.475 28.738 0.062 0.000 0.911 253 Q HN 0.655 nan 8.270 nan 0.000 0.418 254 E N -0.947 119.281 120.200 0.045 0.000 2.077 254 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 254 E C 1.817 178.447 176.600 0.051 0.000 0.989 254 E CA 1.510 57.932 56.400 0.036 0.000 0.800 254 E CB -0.002 29.704 29.700 0.011 0.000 0.746 254 E HN 0.332 nan 8.360 nan 0.000 0.452 255 V N 1.710 121.645 119.914 0.035 0.000 2.453 255 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 255 V C 1.636 177.803 176.094 0.122 0.000 1.048 255 V CA 1.953 64.279 62.300 0.043 0.000 1.049 255 V CB -0.377 31.423 31.823 -0.038 0.000 0.672 255 V HN 0.294 nan 8.190 nan 0.000 0.457 256 D N 0.259 120.740 120.400 0.134 0.000 2.224 256 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 256 D C 2.325 178.818 176.300 0.321 0.000 0.965 256 D CA 1.610 55.741 54.000 0.218 0.000 0.852 256 D CB -0.050 40.845 40.800 0.157 0.000 0.947 256 D HN 0.615 nan 8.370 nan 0.000 0.494 257 S N 0.109 115.924 115.700 0.191 0.000 2.486 257 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 257 S C 1.135 175.785 174.600 0.083 0.000 1.011 257 S CA -0.510 57.766 58.200 0.126 0.000 0.921 257 S CB 0.259 63.502 63.200 0.072 0.000 0.785 257 S HN 0.225 nan 8.310 nan 0.000 0.517 258 R N 1.208 121.778 120.500 0.117 0.000 2.574 258 R HA 0.332 4.672 4.340 -0.000 0.000 0.266 258 R C -0.562 175.785 176.300 0.078 0.000 1.157 258 R CA -0.587 55.558 56.100 0.075 0.000 1.187 258 R CB -0.177 30.168 30.300 0.075 0.000 1.179 258 R HN 0.020 nan 8.270 nan 0.000 0.600 259 D N 0.178 120.598 120.400 0.034 0.000 2.451 259 D HA -0.100 4.540 4.640 -0.000 0.000 0.254 259 D C 0.321 176.729 176.300 0.179 0.000 1.204 259 D CA 0.012 54.022 54.000 0.016 0.000 0.896 259 D CB 0.297 41.108 40.800 0.017 0.000 1.136 259 D HN 0.481 nan 8.370 nan 0.000 0.499 260 W N 3.330 124.638 121.300 0.014 0.000 2.421 260 W HA -0.094 4.566 4.660 -0.000 0.000 0.270 260 W C 2.165 178.702 176.519 0.030 0.000 1.233 260 W CA 0.515 57.872 57.345 0.020 0.000 1.226 260 W CB -1.248 28.222 29.460 0.017 0.000 1.121 260 W HN 0.601 nan 8.180 nan 0.000 0.579 261 A N -0.220 122.741 122.820 0.235 0.000 2.178 261 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 261 A C 1.851 179.510 177.584 0.125 0.000 1.157 261 A CA 0.928 53.060 52.037 0.160 0.000 0.689 261 A CB -0.749 18.317 19.000 0.109 0.000 0.787 261 A HN 0.268 nan 8.150 nan 0.000 0.465 262 L N -0.973 120.323 121.223 0.121 0.000 2.611 262 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 262 L C 0.782 177.695 176.870 0.071 0.000 1.137 262 L CA 0.163 55.051 54.840 0.079 0.000 0.901 262 L CB -0.282 41.815 42.059 0.063 0.000 1.098 262 L HN 0.407 nan 8.230 nan 0.000 0.456 263 N N -0.248 118.509 118.700 0.094 0.000 2.238 263 N HA 0.064 4.804 4.740 -0.000 0.000 0.222 263 N C 1.805 177.353 175.510 0.063 0.000 1.133 263 N CA 0.084 53.167 53.050 0.055 0.000 0.854 263 N CB 0.642 39.147 38.487 0.029 0.000 1.041 263 N HN 0.235 nan 8.380 nan 0.000 0.510 264 G N 0.989 109.847 108.800 0.097 0.000 2.448 264 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 264 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 264 G C 1.105 176.066 174.900 0.102 0.000 1.127 264 G CA 0.717 45.902 45.100 0.140 0.000 0.766 264 G HN 0.368 nan 8.290 nan 0.000 0.552 265 N N -0.352 118.383 118.700 0.058 0.000 2.187 265 N HA 0.086 4.825 4.740 -0.000 0.000 0.212 265 N C -0.057 175.480 175.510 0.045 0.000 1.152 265 N CA -0.067 53.030 53.050 0.078 0.000 0.872 265 N CB 0.711 39.231 38.487 0.054 0.000 1.025 265 N HN 0.238 nan 8.380 nan 0.000 0.514 266 T N 0.141 114.667 114.554 -0.047 0.000 2.870 266 T HA 0.364 4.714 4.350 -0.000 0.000 0.300 266 T C -0.366 174.171 174.700 -0.271 0.000 0.989 266 T CA -0.361 61.662 62.100 -0.128 0.000 1.139 266 T CB 1.516 70.307 68.868 -0.127 0.000 0.920 266 T HN -0.066 nan 8.240 nan 0.000 0.537 267 L N 2.769 123.766 121.223 -0.375 0.000 2.439 267 L HA 0.571 4.911 4.340 -0.000 0.000 0.270 267 L C 0.012 176.612 176.870 -0.450 0.000 0.972 267 L CA -0.462 54.016 54.840 -0.604 0.000 0.836 267 L CB 2.241 43.597 42.059 -1.170 0.000 1.255 267 L HN 0.870 nan 8.230 nan 0.000 0.404 268 S N 3.696 119.178 115.700 -0.362 0.000 2.498 268 S HA 0.168 4.638 4.470 -0.000 0.000 0.281 268 S C 0.847 175.332 174.600 -0.192 0.000 1.265 268 S CA -0.217 57.855 58.200 -0.212 0.000 1.071 268 S CB 0.276 63.452 63.200 -0.040 0.000 0.894 268 S HN 0.722 nan 8.310 nan 0.000 0.491 269 L N 5.083 126.222 121.223 -0.140 0.000 2.130 269 L HA 0.347 4.686 4.340 -0.000 0.000 0.200 269 L C 0.408 177.268 176.870 -0.017 0.000 1.075 269 L CA 1.835 56.623 54.840 -0.087 0.000 0.768 269 L CB -0.317 41.701 42.059 -0.067 0.000 0.933 269 L HN 0.903 nan 8.230 nan 0.000 0.451 270 D N -3.383 117.038 120.400 0.036 0.000 3.103 270 D HA 0.077 4.717 4.640 -0.000 0.000 0.337 270 D C 0.538 176.919 176.300 0.134 0.000 1.356 270 D CA -0.350 53.686 54.000 0.059 0.000 0.951 270 D CB -0.115 40.709 40.800 0.040 0.000 1.438 270 D HN -0.019 nan 8.370 nan 0.000 0.562 271 E N -0.601 119.633 120.200 0.058 0.000 2.338 271 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 271 E C 0.878 177.516 176.600 0.063 0.000 1.007 271 E CA 1.251 57.648 56.400 -0.005 0.000 0.849 271 E CB 0.093 29.776 29.700 -0.029 0.000 0.774 271 E HN 0.599 nan 8.360 nan 0.000 0.506 272 E N -0.642 119.643 120.200 0.141 0.000 2.572 272 E HA 0.104 4.454 4.350 -0.000 0.000 0.220 272 E C -0.072 176.604 176.600 0.126 0.000 0.945 272 E CA 0.033 56.525 56.400 0.152 0.000 1.070 272 E CB 0.941 30.682 29.700 0.068 0.000 1.090 272 E HN -0.156 nan 8.360 nan 0.000 0.506 273 T N 1.129 115.729 114.554 0.076 0.000 2.886 273 T HA 0.471 4.821 4.350 -0.000 0.000 0.292 273 T C -0.928 173.637 174.700 -0.226 0.000 1.012 273 T CA -0.522 61.535 62.100 -0.071 0.000 0.982 273 T CB 2.507 71.352 68.868 -0.037 0.000 1.018 273 T HN -0.047 nan 8.240 nan 0.000 0.451 274 V N 3.612 123.337 119.914 -0.315 0.000 2.555 274 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 274 V C -0.296 175.670 176.094 -0.213 0.000 1.038 274 V CA -0.887 61.200 62.300 -0.354 0.000 0.887 274 V CB 1.791 33.347 31.823 -0.445 0.000 0.991 274 V HN 0.790 nan 8.190 nan 0.000 0.434 275 I N 3.636 124.086 120.570 -0.200 0.000 2.385 275 I HA 0.511 4.681 4.170 -0.000 0.000 0.294 275 I C -0.656 175.409 176.117 -0.087 0.000 0.988 275 I CA 0.001 61.227 61.300 -0.123 0.000 1.265 275 I CB 1.666 39.615 38.000 -0.084 0.000 1.388 275 I HN 0.611 nan 8.210 nan 0.000 0.480 276 D N 4.399 124.760 120.400 -0.065 0.000 2.732 276 D HA 0.428 5.068 4.640 -0.000 0.000 0.229 276 D C -1.253 174.981 176.300 -0.109 0.000 1.152 276 D CA -0.319 53.649 54.000 -0.053 0.000 0.854 276 D CB 2.586 43.346 40.800 -0.067 0.000 1.590 276 D HN 0.096 nan 8.370 nan 0.000 0.468 277 V N 4.722 124.554 119.914 -0.136 0.000 2.260 277 V HA 0.349 4.469 4.120 -0.000 0.000 0.263 277 V C -2.010 173.996 176.094 -0.147 0.000 1.036 277 V CA -1.250 60.880 62.300 -0.282 0.000 0.874 277 V CB 0.679 32.150 31.823 -0.588 0.000 1.116 277 V HN 0.466 nan 8.190 nan 0.000 0.454 278 P HA 0.009 nan 4.420 nan 0.000 0.268 278 P C 0.942 178.177 177.300 -0.108 0.000 1.208 278 P CA 0.332 63.401 63.100 -0.052 0.000 0.777 278 P CB 1.429 33.119 31.700 -0.017 0.000 0.875 279 E N 4.712 124.850 120.200 -0.103 0.000 2.517 279 E HA -0.257 4.093 4.350 -0.000 0.000 0.251 279 E C -0.839 175.669 176.600 -0.152 0.000 0.990 279 E CA 3.554 59.887 56.400 -0.112 0.000 1.133 279 E CB -2.220 27.438 29.700 -0.071 0.000 1.088 279 E HN 0.425 nan 8.360 nan 0.000 0.516 280 P HA -0.227 nan 4.420 nan 0.000 0.217 280 P C 1.253 178.435 177.300 -0.196 0.000 1.158 280 P CA 2.441 65.380 63.100 -0.269 0.000 0.887 280 P CB -0.556 30.793 31.700 -0.585 0.000 0.792 281 Y N 0.717 120.997 120.300 -0.033 0.000 2.639 281 Y HA -0.057 4.493 4.550 -0.000 0.000 0.297 281 Y C 2.248 178.099 175.900 -0.083 0.000 1.151 281 Y CA 0.679 58.729 58.100 -0.082 0.000 1.335 281 Y CB -1.400 36.836 38.460 -0.374 0.000 0.994 281 Y HN 0.234 nan 8.280 nan 0.000 0.548 282 N N -0.931 117.740 118.700 -0.048 0.000 2.521 282 N HA -0.094 4.645 4.740 -0.000 0.000 0.188 282 N C -0.188 175.267 175.510 -0.092 0.000 1.146 282 N CA 0.077 53.083 53.050 -0.074 0.000 0.893 282 N CB -0.108 38.274 38.487 -0.175 0.000 0.975 282 N HN 0.244 nan 8.380 nan 0.000 0.451 283 H N 0.603 119.763 119.070 0.149 0.000 2.488 283 H HA 0.150 4.706 4.556 0.000 0.000 0.322 283 H C 1.058 176.492 175.328 0.176 0.000 1.078 283 H CA -0.659 55.467 56.048 0.130 0.000 1.260 283 H CB 2.392 32.199 29.762 0.075 0.000 1.425 283 H HN -0.092 nan 8.280 nan 0.000 0.471 284 V N 2.838 122.902 119.914 0.250 0.000 2.568 284 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 284 V C 2.173 178.363 176.094 0.160 0.000 1.072 284 V CA 2.205 64.616 62.300 0.186 0.000 1.084 284 V CB -0.591 31.302 31.823 0.118 0.000 0.676 284 V HN 0.742 nan 8.190 nan 0.000 0.469 285 S N -0.529 115.268 115.700 0.162 0.000 2.515 285 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 285 S C 1.627 176.306 174.600 0.132 0.000 0.987 285 S CA 0.803 59.070 58.200 0.112 0.000 0.936 285 S CB -0.086 63.155 63.200 0.068 0.000 0.766 285 S HN 0.526 nan 8.310 nan 0.000 0.528 286 K N -0.615 119.909 120.400 0.207 0.000 2.435 286 K HA 0.389 4.709 4.320 -0.000 0.000 0.199 286 K C -0.712 176.110 176.600 0.369 0.000 1.153 286 K CA 0.077 56.515 56.287 0.252 0.000 0.974 286 K CB 0.525 33.175 32.500 0.250 0.000 0.997 286 K HN 0.483 nan 8.250 nan 0.000 0.547 287 Y N -0.156 120.258 120.300 0.190 0.000 2.323 287 Y HA 0.248 4.797 4.550 -0.000 0.000 0.322 287 Y C -0.369 175.609 175.900 0.130 0.000 1.133 287 Y CA -1.707 56.479 58.100 0.142 0.000 1.093 287 Y CB 1.201 39.745 38.460 0.141 0.000 1.203 287 Y HN 0.128 nan 8.280 nan 0.000 0.427 288 C N 2.776 121.821 119.300 -0.425 0.000 3.657 288 C HA 0.689 5.149 4.460 -0.000 0.000 0.291 288 C C 1.828 176.584 174.990 -0.390 0.000 1.572 288 C CA 0.439 59.276 59.018 -0.302 0.000 1.818 288 C CB -0.580 27.108 27.740 -0.086 0.000 2.903 288 C HN 0.931 nan 8.230 nan 0.000 0.632 289 A N 2.136 124.509 122.820 -0.744 0.000 1.978 289 A HA 0.267 4.587 4.320 -0.000 0.000 0.220 289 A C 1.242 178.796 177.584 -0.051 0.000 1.170 289 A CA 1.925 53.797 52.037 -0.274 0.000 0.636 289 A CB -0.531 18.384 19.000 -0.142 0.000 0.810 289 A HN 1.276 nan 8.150 nan 0.000 0.448 290 S N -2.994 112.536 115.700 -0.284 0.000 2.588 290 S HA 0.698 5.167 4.470 -0.000 0.000 0.275 290 S C -0.430 174.174 174.600 0.006 0.000 1.130 290 S CA -0.639 57.527 58.200 -0.055 0.000 0.855 290 S CB 1.346 64.415 63.200 -0.219 0.000 1.116 290 S HN 0.206 nan 8.310 nan 0.000 0.472 291 L N 0.893 122.083 121.223 -0.055 0.000 3.298 291 L HA 0.392 4.732 4.340 -0.000 0.000 0.296 291 L C 2.038 178.698 176.870 -0.350 0.000 1.237 291 L CA -0.092 54.606 54.840 -0.236 0.000 1.038 291 L CB 0.110 42.064 42.059 -0.176 0.000 1.423 291 L HN 0.955 nan 8.230 nan 0.000 0.605 292 G N 0.544 109.218 108.800 -0.210 0.000 2.450 292 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 292 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 292 G C 1.342 176.089 174.900 -0.254 0.000 1.130 292 G CA 1.014 46.035 45.100 -0.132 0.000 0.760 292 G HN 0.633 nan 8.290 nan 0.000 0.557 293 H N -0.194 118.488 119.070 -0.646 0.000 2.567 293 H HA 0.184 4.740 4.556 -0.000 0.000 0.276 293 H C 1.316 176.585 175.328 -0.100 0.000 1.016 293 H CA 0.861 56.620 56.048 -0.480 0.000 1.186 293 H CB 0.086 29.524 29.762 -0.539 0.000 1.351 293 H HN 0.185 nan 8.280 nan 0.000 0.605 294 K N 0.932 121.074 120.400 -0.430 0.000 2.367 294 K HA 0.281 4.601 4.320 -0.000 0.000 0.194 294 K C 0.629 177.164 176.600 -0.108 0.000 1.027 294 K CA 0.291 56.427 56.287 -0.251 0.000 1.075 294 K CB 0.569 32.887 32.500 -0.304 0.000 0.845 294 K HN 0.309 nan 8.250 nan 0.000 0.529 295 A N 1.874 124.668 122.820 -0.043 0.000 2.404 295 A HA 0.187 4.507 4.320 -0.000 0.000 0.273 295 A C 0.039 177.698 177.584 0.126 0.000 1.144 295 A CA -0.195 51.833 52.037 -0.015 0.000 0.806 295 A CB -0.239 18.765 19.000 0.005 0.000 1.080 295 A HN 0.284 nan 8.150 nan 0.000 0.509 296 N N 0.546 119.246 118.700 0.000 0.000 2.379 296 N HA 0.170 4.910 4.740 -0.000 0.000 0.260 296 N C -0.038 175.412 175.510 -0.100 0.000 1.254 296 N CA -0.525 52.523 53.050 -0.004 0.000 0.958 296 N CB 0.337 38.729 38.487 -0.158 0.000 1.208 296 N HN 0.847 nan 8.380 nan 0.000 0.532 297 H N 0.083 118.841 119.070 -0.519 0.000 2.482 297 H HA 0.385 4.941 4.556 -0.000 0.000 0.344 297 H C -1.179 173.888 175.328 -0.435 0.000 1.151 297 H CA 0.034 55.663 56.048 -0.698 0.000 1.300 297 H CB 1.396 30.503 29.762 -1.092 0.000 1.494 297 H HN 0.346 nan 8.280 nan 0.000 0.542 298 S N 2.893 117.728 115.700 -1.441 0.000 2.537 298 S HA 0.249 4.719 4.470 -0.000 0.000 0.271 298 S C -0.305 173.570 174.600 -1.208 0.000 1.148 298 S CA -0.667 56.906 58.200 -1.044 0.000 0.868 298 S CB 0.557 63.458 63.200 -0.499 0.000 1.115 298 S HN 0.550 nan 8.310 nan 0.000 0.461 299 F N 1.840 121.379 119.950 -0.685 0.000 2.789 299 F HA 0.141 4.668 4.527 -0.000 0.000 0.300 299 F C 1.830 177.307 175.800 -0.539 0.000 1.132 299 F CA 0.603 58.163 58.000 -0.734 0.000 1.404 299 F CB 0.566 38.657 39.000 -1.515 0.000 1.114 299 F HN 0.654 nan 8.300 nan 0.000 0.584 300 T N -0.974 113.430 114.554 -0.251 0.000 3.514 300 T HA 0.306 4.656 4.350 -0.000 0.000 0.259 300 T C -2.447 172.164 174.700 -0.147 0.000 1.466 300 T CA -1.869 60.163 62.100 -0.113 0.000 1.562 300 T CB 0.049 68.902 68.868 -0.026 0.000 0.924 300 T HN -0.191 nan 8.240 nan 0.000 0.678 301 P HA 0.212 nan 4.420 nan 0.000 0.272 301 P C 0.011 177.235 177.300 -0.126 0.000 1.230 301 P CA -0.282 62.703 63.100 -0.192 0.000 0.788 301 P CB 0.847 32.418 31.700 -0.215 0.000 0.949 302 N N -0.542 118.078 118.700 -0.132 0.000 2.187 302 N HA 0.205 4.944 4.740 -0.000 0.000 0.212 302 N C -0.425 175.028 175.510 -0.095 0.000 1.152 302 N CA -0.586 52.406 53.050 -0.097 0.000 0.872 302 N CB 0.067 38.497 38.487 -0.095 0.000 1.025 302 N HN 0.188 nan 8.380 nan 0.000 0.514 303 C N 0.660 119.887 119.300 -0.122 0.000 3.291 303 C HA 0.704 5.163 4.460 -0.000 0.000 0.316 303 C C -0.964 173.937 174.990 -0.149 0.000 1.391 303 C CA -0.994 57.952 59.018 -0.121 0.000 1.394 303 C CB 1.314 28.965 27.740 -0.149 0.000 1.744 303 C HN 0.439 nan 8.230 nan 0.000 0.461 304 I N -1.534 118.959 120.570 -0.127 0.000 2.969 304 I HA 0.659 4.829 4.170 -0.000 0.000 0.307 304 I C -1.515 174.538 176.117 -0.107 0.000 1.149 304 I CA -0.761 60.461 61.300 -0.130 0.000 1.008 304 I CB 0.662 38.652 38.000 -0.016 0.000 1.232 304 I HN 0.516 nan 8.210 nan 0.000 0.435 305 Y N 1.730 122.050 120.300 0.035 0.000 2.335 305 Y HA 0.589 5.139 4.550 -0.000 0.000 0.331 305 Y C 0.107 176.041 175.900 0.057 0.000 1.094 305 Y CA 0.234 58.352 58.100 0.031 0.000 1.253 305 Y CB 0.449 38.890 38.460 -0.032 0.000 1.203 305 Y HN 0.562 nan 8.280 nan 0.000 0.508 306 D N 1.643 122.205 120.400 0.271 0.000 2.581 306 D HA 0.359 4.998 4.640 -0.000 0.000 0.232 306 D C -0.589 175.863 176.300 0.255 0.000 1.143 306 D CA -0.620 53.516 54.000 0.227 0.000 0.881 306 D CB 1.629 42.563 40.800 0.224 0.000 1.500 306 D HN 0.240 nan 8.370 nan 0.000 0.458 307 M N 1.296 121.024 119.600 0.214 0.000 2.245 307 M HA 0.310 4.789 4.480 -0.000 0.000 0.330 307 M C -0.341 176.157 176.300 0.330 0.000 1.098 307 M CA 0.098 55.523 55.300 0.209 0.000 1.172 307 M CB -0.023 32.654 32.600 0.128 0.000 1.467 307 M HN 0.399 nan 8.290 nan 0.000 0.454 308 F N 0.250 120.281 119.950 0.133 0.000 2.654 308 F HA 0.438 4.965 4.527 -0.000 0.000 0.314 308 F C -1.379 174.459 175.800 0.064 0.000 1.116 308 F CA -0.825 57.264 58.000 0.148 0.000 1.017 308 F CB 1.255 40.423 39.000 0.281 0.000 1.285 308 F HN 0.172 nan 8.300 nan 0.000 0.448 309 V N 5.057 124.681 119.914 -0.484 0.000 2.313 309 V HA 0.262 4.382 4.120 -0.000 0.000 0.278 309 V C -0.575 175.293 176.094 -0.378 0.000 1.017 309 V CA -0.522 61.569 62.300 -0.350 0.000 0.823 309 V CB 0.906 32.389 31.823 -0.567 0.000 1.010 309 V HN 0.743 nan 8.190 nan 0.000 0.443 310 H N 7.899 126.921 119.070 -0.081 0.000 2.473 310 H HA 0.374 4.930 4.556 -0.000 0.000 0.327 310 H C -1.399 173.728 175.328 -0.335 0.000 1.105 310 H CA -1.635 54.318 56.048 -0.158 0.000 1.280 310 H CB 2.234 31.997 29.762 0.001 0.000 1.450 310 H HN 0.336 nan 8.280 nan 0.000 0.492 311 P HA -0.172 nan 4.420 nan 0.000 0.220 311 P C 1.123 178.357 177.300 -0.111 0.000 1.148 311 P CA 1.244 64.053 63.100 -0.484 0.000 0.803 311 P CB 0.520 31.728 31.700 -0.820 0.000 0.782 312 R N -1.295 119.174 120.500 -0.052 0.000 2.121 312 R HA 0.090 4.430 4.340 -0.000 0.000 0.206 312 R C 2.058 178.144 176.300 -0.357 0.000 1.094 312 R CA 0.542 56.488 56.100 -0.257 0.000 1.055 312 R CB -0.292 29.666 30.300 -0.569 0.000 0.964 312 R HN -0.026 nan 8.270 nan 0.000 0.473 313 F N 0.667 120.606 119.950 -0.018 0.000 2.512 313 F HA 0.348 4.875 4.527 -0.000 0.000 0.296 313 F C 1.576 177.351 175.800 -0.041 0.000 1.110 313 F CA 0.854 58.761 58.000 -0.156 0.000 1.446 313 F CB -0.230 38.603 39.000 -0.279 0.000 1.092 313 F HN 0.409 nan 8.300 nan 0.000 0.554 314 G N -0.046 108.918 108.800 0.275 0.000 2.499 314 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.232 314 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.232 314 G C -2.840 172.177 174.900 0.194 0.000 1.251 314 G CA -0.968 44.318 45.100 0.310 0.000 0.917 314 G HN 0.016 nan 8.290 nan 0.000 0.580 315 P HA 0.543 nan 4.420 nan 0.000 0.276 315 P C 0.242 177.613 177.300 0.118 0.000 1.264 315 P CA 0.289 63.448 63.100 0.098 0.000 0.769 315 P CB 0.304 32.041 31.700 0.061 0.000 0.840 316 I N -0.808 119.862 120.570 0.167 0.000 3.560 316 I HA 0.725 4.895 4.170 -0.000 0.000 0.308 316 I C -0.959 175.278 176.117 0.199 0.000 1.202 316 I CA -1.582 59.811 61.300 0.155 0.000 1.023 316 I CB 1.594 39.694 38.000 0.167 0.000 1.347 316 I HN -0.149 nan 8.210 nan 0.000 0.467 317 K N 0.314 120.829 120.400 0.191 0.000 2.295 317 K HA 0.787 5.107 4.320 -0.000 0.000 0.239 317 K C -1.099 175.705 176.600 0.339 0.000 0.991 317 K CA -0.226 56.186 56.287 0.209 0.000 0.845 317 K CB 1.899 34.404 32.500 0.008 0.000 1.197 317 K HN 0.912 nan 8.250 nan 0.000 0.441 318 C N -0.388 119.128 119.300 0.359 0.000 3.213 318 C HA 0.711 5.171 4.460 -0.000 0.000 0.319 318 C C -0.741 174.414 174.990 0.274 0.000 1.386 318 C CA -1.154 58.056 59.018 0.320 0.000 1.494 318 C CB 0.272 28.182 27.740 0.283 0.000 1.905 318 C HN 0.720 nan 8.230 nan 0.000 0.456 319 I N 1.956 122.609 120.570 0.138 0.000 2.362 319 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 319 I C 0.074 176.207 176.117 0.026 0.000 0.994 319 I CA -0.186 61.153 61.300 0.066 0.000 1.158 319 I CB 1.116 39.117 38.000 0.002 0.000 1.315 319 I HN 0.749 nan 8.210 nan 0.000 0.451 320 R N 4.479 125.001 120.500 0.037 0.000 2.599 320 R HA 0.466 4.805 4.340 -0.000 0.000 0.295 320 R C -0.425 175.880 176.300 0.009 0.000 0.963 320 R CA -0.480 55.651 56.100 0.053 0.000 0.883 320 R CB 1.845 32.211 30.300 0.111 0.000 1.171 320 R HN 0.746 nan 8.270 nan 0.000 0.450 321 T N 1.398 115.956 114.554 0.007 0.000 2.930 321 T HA 0.149 4.499 4.350 -0.000 0.000 0.306 321 T C 1.268 175.969 174.700 0.001 0.000 1.045 321 T CA -0.496 61.596 62.100 -0.013 0.000 1.134 321 T CB 0.738 69.599 68.868 -0.011 0.000 0.961 321 T HN 0.603 nan 8.240 nan 0.000 0.545 322 L N 1.382 122.596 121.223 -0.014 0.000 2.477 322 L HA 0.271 4.611 4.340 -0.000 0.000 0.220 322 L C 1.218 178.090 176.870 0.003 0.000 1.106 322 L CA 0.174 55.012 54.840 -0.002 0.000 0.851 322 L CB -0.176 41.875 42.059 -0.013 0.000 0.994 322 L HN 0.783 nan 8.230 nan 0.000 0.462 323 R N -1.770 118.727 120.500 -0.004 0.000 2.762 323 R HA 0.661 5.001 4.340 -0.000 0.000 0.271 323 R C -0.904 175.394 176.300 -0.003 0.000 1.038 323 R CA -0.665 55.435 56.100 -0.000 0.000 0.906 323 R CB 0.688 30.986 30.300 -0.003 0.000 1.259 323 R HN -0.181 nan 8.270 nan 0.000 0.457 324 A N 0.732 123.553 122.820 0.001 0.000 2.483 324 A HA 0.473 4.793 4.320 -0.000 0.000 0.238 324 A C 0.322 177.901 177.584 -0.008 0.000 1.070 324 A CA -0.048 51.989 52.037 0.000 0.000 0.770 324 A CB 0.109 19.112 19.000 0.005 0.000 1.008 324 A HN 0.822 nan 8.150 nan 0.000 0.497 325 V N -0.232 119.676 119.914 -0.011 0.000 2.876 325 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 325 V C -0.370 175.721 176.094 -0.005 0.000 1.085 325 V CA -1.102 61.187 62.300 -0.018 0.000 0.945 325 V CB 1.755 33.556 31.823 -0.037 0.000 1.017 325 V HN 0.844 nan 8.190 nan 0.000 0.428 326 E N 1.948 122.148 120.200 0.001 0.000 2.342 326 E HA 0.602 4.952 4.350 -0.000 0.000 0.257 326 E C 0.429 177.047 176.600 0.029 0.000 1.150 326 E CA -0.028 56.382 56.400 0.016 0.000 0.926 326 E CB 1.593 31.305 29.700 0.021 0.000 1.074 326 E HN 1.157 nan 8.360 nan 0.000 0.449 327 A N 1.450 124.294 122.820 0.040 0.000 2.462 327 A HA 0.125 4.445 4.320 -0.000 0.000 0.243 327 A C 0.217 177.863 177.584 0.103 0.000 1.076 327 A CA 0.067 52.143 52.037 0.066 0.000 0.773 327 A CB -0.007 19.025 19.000 0.054 0.000 1.010 327 A HN 0.715 nan 8.150 nan 0.000 0.493 328 D N -0.591 119.912 120.400 0.173 0.000 3.079 328 D HA -0.155 4.485 4.640 -0.000 0.000 0.214 328 D C 0.257 176.714 176.300 0.261 0.000 1.145 328 D CA 1.665 55.816 54.000 0.253 0.000 0.958 328 D CB -1.086 39.828 40.800 0.191 0.000 1.117 328 D HN 0.926 nan 8.370 nan 0.000 0.416 329 E N 1.136 121.419 120.200 0.139 0.000 2.331 329 E HA 0.226 4.576 4.350 -0.000 0.000 0.272 329 E C -0.038 176.530 176.600 -0.053 0.000 1.036 329 E CA -0.400 56.041 56.400 0.067 0.000 0.864 329 E CB 0.955 30.655 29.700 -0.000 0.000 1.035 329 E HN 0.138 nan 8.360 nan 0.000 0.408 330 E N 4.147 124.216 120.200 -0.218 0.000 2.316 330 E HA 0.122 4.471 4.350 -0.000 0.000 0.275 330 E C -0.772 175.559 176.600 -0.448 0.000 1.029 330 E CA -0.378 55.595 56.400 -0.712 0.000 0.871 330 E CB 0.624 29.843 29.700 -0.801 0.000 1.022 330 E HN 0.458 nan 8.360 nan 0.000 0.418 331 L N 4.589 125.528 121.223 -0.473 0.000 2.276 331 L HA 0.354 4.694 4.340 -0.000 0.000 0.286 331 L C 0.282 176.977 176.870 -0.292 0.000 1.061 331 L CA -0.457 54.199 54.840 -0.307 0.000 0.807 331 L CB 1.091 42.995 42.059 -0.259 0.000 1.177 331 L HN 0.647 nan 8.230 nan 0.000 0.429 332 T N 0.266 114.674 114.554 -0.243 0.000 2.906 332 T HA 0.795 5.145 4.350 -0.000 0.000 0.295 332 T C -0.477 174.085 174.700 -0.231 0.000 1.075 332 T CA -0.788 61.170 62.100 -0.237 0.000 1.005 332 T CB 2.161 70.864 68.868 -0.275 0.000 1.136 332 T HN 0.417 nan 8.240 nan 0.000 0.498 333 V N -1.732 118.052 119.914 -0.217 0.000 3.007 333 V HA 0.961 5.081 4.120 -0.000 0.000 0.311 333 V C -0.146 175.861 176.094 -0.144 0.000 1.120 333 V CA -1.465 60.689 62.300 -0.243 0.000 0.980 333 V CB 1.349 32.867 31.823 -0.509 0.000 1.033 333 V HN 1.453 nan 8.190 nan 0.000 0.429 334 A N 2.915 125.681 122.820 -0.091 0.000 2.343 334 A HA 0.668 4.988 4.320 -0.000 0.000 0.305 334 A C -0.346 177.457 177.584 0.365 0.000 1.308 334 A CA -0.284 51.788 52.037 0.059 0.000 0.949 334 A CB -0.469 18.558 19.000 0.044 0.000 1.148 334 A HN 0.749 nan 8.150 nan 0.000 0.545 335 Y N 1.083 121.606 120.300 0.372 0.000 2.550 335 Y HA 0.240 4.790 4.550 -0.000 0.000 0.343 335 Y C 1.478 177.272 175.900 -0.175 0.000 1.245 335 Y CA 0.186 58.341 58.100 0.091 0.000 1.462 335 Y CB 0.335 38.794 38.460 -0.002 0.000 1.340 335 Y HN 0.694 nan 8.280 nan 0.000 0.604 336 G N 2.755 111.389 108.800 -0.277 0.000 2.519 336 G HA2 0.355 4.315 3.960 -0.000 0.000 0.306 336 G HA3 0.355 4.315 3.960 -0.000 0.000 0.306 336 G C -1.243 173.287 174.900 -0.616 0.000 0.965 336 G CA 0.091 44.997 45.100 -0.324 0.000 1.291 336 G HN 0.421 nan 8.290 nan 0.000 0.450 341 P HA 0.373 nan 4.420 nan 0.000 0.271 341 P C -2.722 174.589 177.300 0.018 0.000 1.233 341 P CA -0.862 62.250 63.100 0.019 0.000 0.789 341 P CB -1.012 30.697 31.700 0.014 0.000 0.951 342 P HA -0.015 nan 4.420 nan 0.000 0.264 342 P C 0.878 178.188 177.300 0.017 0.000 1.193 342 P CA 1.104 64.216 63.100 0.020 0.000 0.763 342 P CB 0.275 31.988 31.700 0.021 0.000 0.810 343 G N 4.290 113.101 108.800 0.017 0.000 3.079 343 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.214 343 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.214 343 G C 0.744 175.650 174.900 0.011 0.000 1.335 343 G CA 0.015 45.126 45.100 0.019 0.000 0.822 343 G HN 0.546 nan 8.290 nan 0.000 0.545 344 K N 1.585 121.987 120.400 0.003 0.000 2.665 344 K HA 0.302 4.622 4.320 -0.000 0.000 0.214 344 K C 1.513 178.102 176.600 -0.018 0.000 1.032 344 K CA 0.798 57.080 56.287 -0.009 0.000 1.198 344 K CB 0.084 32.577 32.500 -0.012 0.000 0.941 344 K HN 0.550 nan 8.250 nan 0.000 0.491 345 S N -0.840 114.852 115.700 -0.014 0.000 2.593 345 S HA 0.251 4.721 4.470 -0.000 0.000 0.236 345 S C 0.949 175.523 174.600 -0.044 0.000 0.991 345 S CA -0.155 58.032 58.200 -0.022 0.000 0.963 345 S CB 0.317 63.516 63.200 -0.001 0.000 0.865 345 S HN 0.428 nan 8.310 nan 0.000 0.488 346 G N 2.347 111.122 108.800 -0.042 0.000 2.641 346 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.254 346 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.254 346 G C -2.678 172.127 174.900 -0.159 0.000 1.315 346 G CA -0.605 44.454 45.100 -0.068 0.000 0.907 346 G HN 0.497 nan 8.290 nan 0.000 0.572 347 P HA 0.161 nan 4.420 nan 0.000 0.266 347 P C 0.460 177.345 177.300 -0.691 0.000 1.186 347 P CA 0.314 62.841 63.100 -0.956 0.000 0.767 347 P CB 0.367 31.136 31.700 -1.552 0.000 0.820 348 E N 0.692 120.453 120.200 -0.733 0.000 2.418 348 E HA 0.203 4.552 4.350 -0.000 0.000 0.261 348 E C 0.054 176.418 176.600 -0.393 0.000 1.070 348 E CA -0.081 56.120 56.400 -0.332 0.000 0.931 348 E CB 0.635 30.289 29.700 -0.076 0.000 0.954 348 E HN 0.465 nan 8.360 nan 0.000 0.439 349 A N 4.612 127.167 122.820 -0.442 0.000 2.407 349 A HA 0.288 4.608 4.320 -0.000 0.000 0.248 349 A C -1.984 175.251 177.584 -0.581 0.000 1.082 349 A CA -1.160 50.358 52.037 -0.865 0.000 0.785 349 A CB -0.131 18.162 19.000 -1.179 0.000 1.020 349 A HN 0.356 nan 8.150 nan 0.000 0.489 350 P HA -0.013 nan 4.420 nan 0.000 0.270 350 P C 0.339 177.369 177.300 -0.450 0.000 1.227 350 P CA 0.105 62.931 63.100 -0.457 0.000 0.788 350 P CB 0.679 32.062 31.700 -0.529 0.000 0.926 351 E N 2.024 122.103 120.200 -0.201 0.000 2.051 351 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 351 E C 1.913 178.470 176.600 -0.070 0.000 0.991 351 E CA 1.755 58.103 56.400 -0.086 0.000 0.799 351 E CB -0.907 28.815 29.700 0.035 0.000 0.748 351 E HN 0.629 nan 8.360 nan 0.000 0.449 352 W N 0.029 121.362 121.300 0.056 0.000 2.342 352 W HA -0.245 4.415 4.660 -0.000 0.000 0.297 352 W C 1.820 178.378 176.519 0.066 0.000 1.213 352 W CA 0.951 58.330 57.345 0.057 0.000 1.251 352 W CB -1.414 28.082 29.460 0.060 0.000 1.136 352 W HN 0.163 nan 8.180 nan 0.000 0.526 353 Y N 2.355 122.048 120.300 -1.012 0.000 2.133 353 Y HA -0.216 4.333 4.550 -0.000 0.000 0.287 353 Y C 2.988 178.715 175.900 -0.289 0.000 1.134 353 Y CA 2.934 60.479 58.100 -0.925 0.000 1.133 353 Y CB -0.899 36.645 38.460 -1.527 0.000 0.987 353 Y HN -0.034 nan 8.280 nan 0.000 0.502 354 Q N -0.585 119.096 119.800 -0.198 0.000 2.152 354 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 354 Q C 2.269 178.212 176.000 -0.094 0.000 0.985 354 Q CA 2.209 57.938 55.803 -0.123 0.000 0.863 354 Q CB -0.362 28.330 28.738 -0.077 0.000 0.904 354 Q HN 0.411 nan 8.270 nan 0.000 0.422 355 V N 1.276 121.168 119.914 -0.036 0.000 2.233 355 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 355 V C 1.932 178.046 176.094 0.033 0.000 1.050 355 V CA 2.200 64.511 62.300 0.019 0.000 1.010 355 V CB -0.597 31.272 31.823 0.077 0.000 0.637 355 V HN 0.395 nan 8.190 nan 0.000 0.444 356 E N -0.103 120.157 120.200 0.100 0.000 2.160 356 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 356 E C 2.096 178.757 176.600 0.101 0.000 0.991 356 E CA 1.282 57.805 56.400 0.205 0.000 0.810 356 E CB -0.269 29.668 29.700 0.395 0.000 0.742 356 E HN 0.449 nan 8.360 nan 0.000 0.466 357 L N 1.730 122.887 121.223 -0.109 0.000 2.046 357 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 357 L C 2.176 178.878 176.870 -0.280 0.000 1.077 357 L CA 1.903 56.456 54.840 -0.479 0.000 0.747 357 L CB -0.268 41.568 42.059 -0.372 0.000 0.896 357 L HN -0.112 nan 8.230 nan 0.000 0.432 358 K N -0.761 119.554 120.400 -0.141 0.000 2.025 358 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 358 K C 2.016 178.568 176.600 -0.081 0.000 1.049 358 K CA 1.153 57.381 56.287 -0.099 0.000 0.933 358 K CB -0.239 32.226 32.500 -0.058 0.000 0.714 358 K HN 0.446 nan 8.250 nan 0.000 0.438 359 A N 0.703 123.503 122.820 -0.033 0.000 1.978 359 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 359 A C 1.916 179.505 177.584 0.008 0.000 1.170 359 A CA 1.261 53.301 52.037 0.004 0.000 0.636 359 A CB -0.657 18.377 19.000 0.057 0.000 0.810 359 A HN 0.505 nan 8.150 nan 0.000 0.448 360 F N 0.523 120.346 119.950 -0.212 0.000 2.074 360 F HA 0.041 4.568 4.527 -0.000 0.000 0.293 360 F C 1.013 176.673 175.800 -0.233 0.000 1.116 360 F CA 0.859 58.698 58.000 -0.268 0.000 1.212 360 F CB -0.835 37.779 39.000 -0.644 0.000 0.998 360 F HN 0.245 nan 8.300 nan 0.000 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