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 2vrx_1_A DATA FIRST_RESID 87 DATA SEQUENCE KFTIDDFDIG RPLGKGKFGN VYLAREKQNK FIMALKVLFK SQLEKEGVEH DATA SEQUENCE QLRREIEIQS HLRHPNILRM YNYFHDRKRI YLMLEFAPRG ELYKELQKHG DATA SEQUENCE RFDEQRSATF MEELADALHY CHERKVIHRD IKPENLLMGY KGELKIADFG DATA SEQUENCE WSVHAPSLRR RXMCGTLDYL PPEMIEGKTH DEKVDLWCAG VLCYEFLVGM DATA SEQUENCE PPFDSPSHTE THRRIVNVDL KFPPFLSDGS KDLISKLLRY HPPQRLPLKG DATA SEQUENCE VMEHPWVKAN SRRVLPPVY 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.350 176.600 -0.416 0.000 0.988 87 K CA 0.000 56.118 56.287 -0.282 0.000 0.838 87 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 88 F N 1.161 120.964 119.950 -0.246 0.000 2.382 88 F HA 0.367 4.862 4.527 -0.055 0.000 0.331 88 F C 1.261 176.578 175.800 -0.804 0.000 1.121 88 F CA 0.263 57.947 58.000 -0.527 0.000 1.183 88 F CB 1.410 40.058 39.000 -0.587 0.000 1.207 88 F HN 0.507 nan 8.300 nan 0.000 0.555 89 T N -0.854 113.358 114.554 -0.570 0.000 2.887 89 T HA 0.340 4.655 4.350 -0.058 0.000 0.292 89 T C 0.449 174.940 174.700 -0.348 0.000 1.087 89 T CA -0.697 61.106 62.100 -0.494 0.000 1.009 89 T CB 1.371 70.121 68.868 -0.196 0.000 1.203 89 T HN 0.463 nan 8.240 nan 0.000 0.518 90 I N 1.364 121.857 120.570 -0.127 0.000 2.335 90 I HA -0.118 4.017 4.170 -0.058 0.000 0.251 90 I C 1.745 177.936 176.117 0.123 0.000 1.129 90 I CA 1.671 62.984 61.300 0.021 0.000 1.402 90 I CB -0.539 37.394 38.000 -0.112 0.000 1.069 90 I HN 0.772 nan 8.210 nan 0.000 0.424 91 D N -0.693 119.715 120.400 0.014 0.000 2.392 91 D HA -0.158 4.447 4.640 -0.058 0.000 0.228 91 D C 0.896 177.157 176.300 -0.065 0.000 1.003 91 D CA 0.476 54.470 54.000 -0.010 0.000 0.917 91 D CB -0.500 40.280 40.800 -0.033 0.000 0.890 91 D HN 0.386 nan 8.370 nan 0.000 0.532 92 D N -0.331 119.991 120.400 -0.130 0.000 2.349 92 D HA 0.063 4.668 4.640 -0.058 0.000 0.224 92 D C -0.298 175.623 176.300 -0.632 0.000 1.029 92 D CA 0.243 54.005 54.000 -0.397 0.000 0.879 92 D CB 0.038 40.512 40.800 -0.544 0.000 0.906 92 D HN 0.224 nan 8.370 nan 0.000 0.528 93 F N 0.762 120.689 119.950 -0.038 0.000 2.529 93 F HA 0.246 4.742 4.527 -0.051 0.000 0.320 93 F C 0.305 176.092 175.800 -0.023 0.000 1.118 93 F CA -1.257 56.733 58.000 -0.017 0.000 0.915 93 F CB 1.490 40.492 39.000 0.004 0.000 1.161 93 F HN -0.372 nan 8.300 nan 0.000 0.445 94 D N 4.195 124.674 120.400 0.132 0.000 2.343 94 D HA 0.189 4.794 4.640 -0.058 0.000 0.255 94 D C 0.041 176.392 176.300 0.084 0.000 1.187 94 D CA 0.136 54.181 54.000 0.075 0.000 0.875 94 D CB 1.342 42.163 40.800 0.036 0.000 1.136 94 D HN 0.177 nan 8.370 nan 0.000 0.469 95 I N 2.444 123.043 120.570 0.048 0.000 2.337 95 I HA 0.103 4.238 4.170 -0.058 0.000 0.291 95 I C 1.608 177.740 176.117 0.025 0.000 1.046 95 I CA -0.073 61.237 61.300 0.017 0.000 1.324 95 I CB 0.819 38.776 38.000 -0.072 0.000 1.409 95 I HN 0.416 nan 8.210 nan 0.000 0.494 96 G N 7.392 116.214 108.800 0.036 0.000 2.439 96 G HA2 0.061 3.986 3.960 -0.058 0.000 0.212 96 G HA3 0.061 3.986 3.960 -0.058 0.000 0.212 96 G C 0.510 175.446 174.900 0.060 0.000 1.199 96 G CA 0.095 45.210 45.100 0.025 0.000 0.807 96 G HN 0.676 nan 8.290 nan 0.000 0.537 97 R N -1.148 119.419 120.500 0.111 0.000 2.825 97 R HA 0.316 4.621 4.340 -0.058 0.000 0.274 97 R C -3.464 172.968 176.300 0.220 0.000 1.026 97 R CA -1.474 54.717 56.100 0.151 0.000 0.867 97 R CB 0.879 31.228 30.300 0.082 0.000 1.268 97 R HN -0.049 nan 8.270 nan 0.000 0.491 98 P HA 0.129 nan 4.420 nan 0.000 0.271 98 P C -0.017 177.254 177.300 -0.049 0.000 1.216 98 P CA -0.411 62.652 63.100 -0.062 0.000 0.771 98 P CB 1.015 32.651 31.700 -0.106 0.000 0.864 99 L N 1.304 122.471 121.223 -0.093 0.000 2.316 99 L HA 0.375 4.681 4.340 -0.058 0.000 0.207 99 L C 1.332 178.190 176.870 -0.020 0.000 1.070 99 L CA 0.744 55.584 54.840 0.001 0.000 0.820 99 L CB -0.139 41.966 42.059 0.077 0.000 0.992 99 L HN 0.540 nan 8.230 nan 0.000 0.466 100 G N -0.442 108.305 108.800 -0.089 0.000 2.673 100 G HA2 0.294 4.219 3.960 -0.058 0.000 0.292 100 G HA3 0.294 4.219 3.960 -0.058 0.000 0.292 100 G C -1.929 172.908 174.900 -0.105 0.000 1.450 100 G CA -0.506 44.559 45.100 -0.058 0.000 0.837 100 G HN -0.252 nan 8.290 nan 0.000 0.505 101 K N -0.128 120.236 120.400 -0.060 0.000 2.098 101 K HA 0.728 5.013 4.320 -0.058 0.000 0.258 101 K C 0.201 176.776 176.600 -0.041 0.000 0.973 101 K CA -0.252 56.001 56.287 -0.057 0.000 0.898 101 K CB 1.585 34.063 32.500 -0.037 0.000 1.057 101 K HN 0.726 nan 8.250 nan 0.000 0.447 102 G N 1.450 110.228 108.800 -0.036 0.000 3.015 102 G HA2 0.161 4.086 3.960 -0.058 0.000 0.281 102 G HA3 0.161 4.086 3.960 -0.058 0.000 0.281 102 G C -0.060 174.789 174.900 -0.084 0.000 1.386 102 G CA -0.410 44.669 45.100 -0.036 0.000 0.959 102 G HN 0.547 nan 8.290 nan 0.000 0.522 103 K N -0.815 119.485 120.400 -0.168 0.000 2.057 103 K HA 0.054 4.339 4.320 -0.058 0.000 0.206 103 K C 1.503 177.789 176.600 -0.524 0.000 1.050 103 K CA 1.374 57.395 56.287 -0.442 0.000 0.935 103 K CB -0.247 31.812 32.500 -0.734 0.000 0.715 103 K HN 0.448 nan 8.250 nan 0.000 0.439 104 F N -0.672 119.291 119.950 0.021 0.000 2.678 104 F HA 0.283 4.796 4.527 -0.023 0.000 0.305 104 F C 0.994 176.894 175.800 0.166 0.000 1.090 104 F CA 0.013 58.054 58.000 0.068 0.000 1.272 104 F CB 1.289 40.298 39.000 0.015 0.000 1.060 104 F HN 0.056 nan 8.300 nan 0.000 0.576 105 G N -0.388 108.556 108.800 0.239 0.000 2.320 105 G HA2 0.145 4.070 3.960 -0.058 0.000 0.297 105 G HA3 0.145 4.070 3.960 -0.058 0.000 0.297 105 G C -1.810 173.148 174.900 0.097 0.000 1.344 105 G CA -1.055 44.191 45.100 0.244 0.000 0.851 105 G HN -0.144 nan 8.290 nan 0.000 0.567 106 N N -1.365 117.376 118.700 0.069 0.000 2.482 106 N HA 0.648 5.353 4.740 -0.058 0.000 0.279 106 N C -0.605 174.767 175.510 -0.231 0.000 1.182 106 N CA -0.484 52.475 53.050 -0.151 0.000 0.969 106 N CB 2.058 40.328 38.487 -0.362 0.000 1.201 106 N HN 0.613 nan 8.380 nan 0.000 0.523 107 V N 1.392 121.108 119.914 -0.331 0.000 2.483 107 V HA 0.519 4.604 4.120 -0.058 0.000 0.295 107 V C -1.523 174.332 176.094 -0.398 0.000 1.035 107 V CA -0.392 61.782 62.300 -0.211 0.000 0.896 107 V CB 0.327 32.118 31.823 -0.053 0.000 0.986 107 V HN 0.514 nan 8.190 nan 0.000 0.447 108 Y N 5.004 125.322 120.300 0.030 0.000 2.446 108 Y HA 0.548 5.076 4.550 -0.037 0.000 0.345 108 Y C -0.149 175.745 175.900 -0.011 0.000 0.984 108 Y CA -0.971 57.140 58.100 0.018 0.000 1.058 108 Y CB 1.918 40.387 38.460 0.015 0.000 1.220 108 Y HN 0.603 nan 8.280 nan 0.000 0.455 109 L N 3.308 124.587 121.223 0.093 0.000 2.477 109 L HA 0.595 4.900 4.340 -0.058 0.000 0.272 109 L C -0.231 176.623 176.870 -0.027 0.000 1.157 109 L CA 0.306 55.088 54.840 -0.096 0.000 0.889 109 L CB -0.586 41.343 42.059 -0.217 0.000 1.158 109 L HN 0.725 nan 8.230 nan 0.000 0.473 110 A N 6.031 128.819 122.820 -0.054 0.000 2.515 110 A HA 0.824 5.109 4.320 -0.058 0.000 0.296 110 A C -0.889 176.722 177.584 0.044 0.000 1.094 110 A CA -0.844 51.212 52.037 0.032 0.000 0.718 110 A CB 1.260 20.296 19.000 0.061 0.000 1.307 110 A HN 0.702 nan 8.150 nan 0.000 0.408 111 R N 0.935 121.507 120.500 0.119 0.000 2.476 111 R HA 0.433 4.738 4.340 -0.058 0.000 0.305 111 R C -0.747 175.661 176.300 0.180 0.000 0.965 111 R CA -0.391 55.771 56.100 0.103 0.000 0.867 111 R CB 1.233 31.547 30.300 0.024 0.000 1.176 111 R HN 0.874 nan 8.270 nan 0.000 0.447 112 E N 3.895 124.204 120.200 0.182 0.000 2.366 112 E HA -0.000 4.315 4.350 -0.058 0.000 0.266 112 E C -0.183 176.363 176.600 -0.090 0.000 1.015 112 E CA 0.293 56.645 56.400 -0.080 0.000 0.906 112 E CB 1.177 30.863 29.700 -0.024 0.000 0.979 112 E HN 0.543 nan 8.360 nan 0.000 0.443 113 K N 3.055 123.344 120.400 -0.186 0.000 2.062 113 K HA -0.165 4.120 4.320 -0.058 0.000 0.205 113 K C 1.811 178.361 176.600 -0.083 0.000 1.051 113 K CA 1.369 57.590 56.287 -0.110 0.000 0.941 113 K CB -0.001 32.423 32.500 -0.128 0.000 0.719 113 K HN 0.665 nan 8.250 nan 0.000 0.440 114 Q N 0.926 120.663 119.800 -0.105 0.000 2.084 114 Q HA -0.142 4.164 4.340 -0.058 0.000 0.202 114 Q C 0.736 176.705 176.000 -0.052 0.000 0.978 114 Q CA 1.640 57.393 55.803 -0.083 0.000 0.844 114 Q CB 0.106 28.784 28.738 -0.100 0.000 0.898 114 Q HN 0.330 nan 8.270 nan 0.000 0.426 115 N N -0.544 118.135 118.700 -0.034 0.000 2.236 115 N HA 0.096 4.801 4.740 -0.058 0.000 0.196 115 N C -0.741 174.806 175.510 0.061 0.000 1.114 115 N CA -0.105 52.943 53.050 -0.003 0.000 0.859 115 N CB 0.576 39.041 38.487 -0.038 0.000 0.982 115 N HN 0.046 nan 8.380 nan 0.000 0.493 116 K N 0.487 120.913 120.400 0.044 0.000 3.071 116 K HA -0.227 4.058 4.320 -0.058 0.000 0.262 116 K C -1.010 175.652 176.600 0.104 0.000 0.977 116 K CA 0.414 56.731 56.287 0.050 0.000 0.721 116 K CB -1.453 31.063 32.500 0.026 0.000 1.293 116 K HN 0.256 nan 8.250 nan 0.000 0.475 117 F N 1.027 120.952 119.950 -0.041 0.000 2.404 117 F HA 0.387 4.879 4.527 -0.058 0.000 0.354 117 F C 0.416 176.211 175.800 -0.008 0.000 1.122 117 F CA -1.055 56.921 58.000 -0.040 0.000 1.080 117 F CB 0.670 39.617 39.000 -0.088 0.000 1.131 117 F HN -0.049 nan 8.300 nan 0.000 0.471 118 I N 8.218 128.495 120.570 -0.488 0.000 2.371 118 I HA 0.283 4.418 4.170 -0.058 0.000 0.290 118 I C 0.096 176.001 176.117 -0.353 0.000 1.028 118 I CA -0.095 61.001 61.300 -0.341 0.000 1.345 118 I CB 0.824 38.649 38.000 -0.291 0.000 1.407 118 I HN 0.704 nan 8.210 nan 0.000 0.501 119 M N 5.225 124.764 119.600 -0.100 0.000 2.843 119 M HA 0.855 5.301 4.480 -0.058 0.000 0.273 119 M C -1.474 174.881 176.300 0.091 0.000 1.286 119 M CA -0.936 54.437 55.300 0.121 0.000 0.807 119 M CB 2.070 34.857 32.600 0.311 0.000 1.684 119 M HN 0.374 nan 8.290 nan 0.000 0.458 120 A N 1.285 124.231 122.820 0.210 0.000 2.312 120 A HA 0.827 5.112 4.320 -0.058 0.000 0.326 120 A C -1.156 176.492 177.584 0.106 0.000 1.172 120 A CA -0.719 51.416 52.037 0.164 0.000 0.821 120 A CB 0.965 20.107 19.000 0.237 0.000 1.166 120 A HN 0.815 nan 8.150 nan 0.000 0.493 121 L N 2.239 123.513 121.223 0.085 0.000 2.316 121 L HA 0.370 4.676 4.340 -0.058 0.000 0.280 121 L C -0.267 176.665 176.870 0.104 0.000 1.006 121 L CA -0.817 54.048 54.840 0.042 0.000 0.836 121 L CB 1.656 43.705 42.059 -0.018 0.000 1.221 121 L HN 0.727 nan 8.230 nan 0.000 0.418 122 K N 3.244 123.664 120.400 0.034 0.000 2.276 122 K HA 0.398 4.683 4.320 -0.058 0.000 0.285 122 K C -1.027 175.530 176.600 -0.071 0.000 1.062 122 K CA -0.251 56.039 56.287 0.004 0.000 0.918 122 K CB 1.120 33.611 32.500 -0.016 0.000 1.055 122 K HN 0.250 nan 8.250 nan 0.000 0.477 123 V N 6.489 126.360 119.914 -0.072 0.000 2.394 123 V HA 0.464 4.549 4.120 -0.058 0.000 0.282 123 V C -0.545 175.364 176.094 -0.309 0.000 1.031 123 V CA -0.873 61.239 62.300 -0.314 0.000 0.881 123 V CB 0.957 32.627 31.823 -0.255 0.000 0.982 123 V HN 0.588 nan 8.190 nan 0.000 0.451 124 L N 4.786 125.748 121.223 -0.435 0.000 2.365 124 L HA 0.594 4.899 4.340 -0.058 0.000 0.273 124 L C -0.694 175.947 176.870 -0.380 0.000 1.000 124 L CA -0.171 54.519 54.840 -0.251 0.000 0.819 124 L CB 1.683 43.645 42.059 -0.162 0.000 1.284 124 L HN 0.385 nan 8.230 nan 0.000 0.418 125 F N 2.031 121.965 119.950 -0.027 0.000 2.424 125 F HA 0.312 4.794 4.527 -0.075 0.000 0.356 125 F C 1.508 177.295 175.800 -0.023 0.000 1.110 125 F CA -0.290 57.697 58.000 -0.022 0.000 1.161 125 F CB 0.986 39.999 39.000 0.022 0.000 1.115 125 F HN 0.496 nan 8.300 nan 0.000 0.507 126 K N 0.898 121.348 120.400 0.083 0.000 2.063 126 K HA -0.181 4.104 4.320 -0.058 0.000 0.208 126 K C 2.274 178.905 176.600 0.052 0.000 1.048 126 K CA 1.598 57.897 56.287 0.021 0.000 0.928 126 K CB -0.156 32.352 32.500 0.015 0.000 0.713 126 K HN 0.578 nan 8.250 nan 0.000 0.442 127 S N 0.924 116.688 115.700 0.108 0.000 2.368 127 S HA -0.192 4.243 4.470 -0.058 0.000 0.224 127 S C 2.095 176.751 174.600 0.093 0.000 1.029 127 S CA 1.177 59.427 58.200 0.083 0.000 0.988 127 S CB -0.035 63.213 63.200 0.079 0.000 0.838 127 S HN 0.297 nan 8.310 nan 0.000 0.462 128 Q N 0.004 119.895 119.800 0.153 0.000 2.119 128 Q HA -0.044 4.262 4.340 -0.058 0.000 0.201 128 Q C 2.156 178.314 176.000 0.265 0.000 0.972 128 Q CA 1.191 57.117 55.803 0.205 0.000 0.847 128 Q CB -0.153 28.740 28.738 0.259 0.000 0.903 128 Q HN 0.560 nan 8.270 nan 0.000 0.433 129 L N 0.369 121.671 121.223 0.131 0.000 2.046 129 L HA -0.198 4.107 4.340 -0.058 0.000 0.208 129 L C 2.489 179.314 176.870 -0.076 0.000 1.077 129 L CA 1.635 56.382 54.840 -0.156 0.000 0.747 129 L CB -0.392 41.477 42.059 -0.316 0.000 0.896 129 L HN 0.317 nan 8.230 nan 0.000 0.432 130 E N 0.397 120.580 120.200 -0.028 0.000 2.072 130 E HA -0.221 4.094 4.350 -0.058 0.000 0.191 130 E C 2.182 178.793 176.600 0.018 0.000 0.985 130 E CA 1.095 57.485 56.400 -0.018 0.000 0.801 130 E CB 0.147 29.841 29.700 -0.010 0.000 0.750 130 E HN 0.311 nan 8.360 nan 0.000 0.452 131 K N 0.194 120.622 120.400 0.047 0.000 2.057 131 K HA -0.141 4.144 4.320 -0.058 0.000 0.207 131 K C 2.017 178.658 176.600 0.067 0.000 1.049 131 K CA 1.320 57.639 56.287 0.053 0.000 0.931 131 K CB -0.007 32.527 32.500 0.057 0.000 0.714 131 K HN 0.143 nan 8.250 nan 0.000 0.440 132 E N -0.456 119.813 120.200 0.115 0.000 2.347 132 E HA -0.056 4.259 4.350 -0.058 0.000 0.196 132 E C 0.960 177.609 176.600 0.082 0.000 1.008 132 E CA 0.768 57.250 56.400 0.138 0.000 0.852 132 E CB 0.151 30.041 29.700 0.318 0.000 0.783 132 E HN 0.526 nan 8.360 nan 0.000 0.505 133 G N 1.451 110.275 108.800 0.040 0.000 2.198 133 G HA2 -0.275 3.650 3.960 -0.058 0.000 0.257 133 G HA3 -0.275 3.650 3.960 -0.058 0.000 0.257 133 G C 0.739 175.634 174.900 -0.009 0.000 1.042 133 G CA 0.485 45.594 45.100 0.016 0.000 0.791 133 G HN 0.320 nan 8.290 nan 0.000 0.502 134 V N -3.290 116.582 119.914 -0.070 0.000 3.121 134 V HA 0.483 4.568 4.120 -0.058 0.000 0.344 134 V C 1.610 177.587 176.094 -0.195 0.000 1.390 134 V CA 0.940 63.161 62.300 -0.133 0.000 1.177 134 V CB 0.254 31.953 31.823 -0.207 0.000 1.163 134 V HN 0.285 nan 8.190 nan 0.000 0.484 135 E N 0.275 120.373 120.200 -0.169 0.000 2.051 135 E HA -0.161 4.154 4.350 -0.058 0.000 0.192 135 E C 2.048 178.492 176.600 -0.260 0.000 0.991 135 E CA 1.979 58.234 56.400 -0.243 0.000 0.799 135 E CB -0.340 29.205 29.700 -0.259 0.000 0.748 135 E HN 0.710 nan 8.360 nan 0.000 0.449 136 H N 0.415 119.423 119.070 -0.103 0.000 2.428 136 H HA 0.013 4.534 4.556 -0.058 0.000 0.296 136 H C 2.063 177.336 175.328 -0.090 0.000 1.062 136 H CA 1.137 57.136 56.048 -0.083 0.000 1.350 136 H CB 0.134 29.864 29.762 -0.053 0.000 1.403 136 H HN 0.278 nan 8.280 nan 0.000 0.533 137 Q N 0.205 120.003 119.800 -0.003 0.000 2.030 137 Q HA -0.167 4.138 4.340 -0.058 0.000 0.204 137 Q C 2.482 178.414 176.000 -0.114 0.000 0.986 137 Q CA 1.548 57.311 55.803 -0.066 0.000 0.843 137 Q CB -0.180 28.492 28.738 -0.110 0.000 0.904 137 Q HN 0.234 nan 8.270 nan 0.000 0.420 138 L N 1.341 122.457 121.223 -0.179 0.000 2.017 138 L HA -0.218 4.087 4.340 -0.058 0.000 0.208 138 L C 2.403 179.159 176.870 -0.190 0.000 1.073 138 L CA 2.040 56.751 54.840 -0.215 0.000 0.745 138 L CB -0.359 41.521 42.059 -0.299 0.000 0.894 138 L HN 0.134 nan 8.230 nan 0.000 0.432 139 R N -0.681 119.710 120.500 -0.182 0.000 2.148 139 R HA -0.154 4.151 4.340 -0.058 0.000 0.227 139 R C 2.382 178.624 176.300 -0.096 0.000 1.103 139 R CA 1.428 57.427 56.100 -0.168 0.000 0.983 139 R CB -0.776 29.423 30.300 -0.168 0.000 0.874 139 R HN 0.402 nan 8.270 nan 0.000 0.451 140 R N 1.207 121.676 120.500 -0.051 0.000 2.066 140 R HA -0.099 4.206 4.340 -0.058 0.000 0.232 140 R C 1.747 178.029 176.300 -0.030 0.000 1.131 140 R CA 1.815 57.907 56.100 -0.013 0.000 0.955 140 R CB -0.152 30.157 30.300 0.015 0.000 0.851 140 R HN 0.413 nan 8.270 nan 0.000 0.432 141 E N 0.381 120.550 120.200 -0.052 0.000 2.085 141 E HA -0.213 4.102 4.350 -0.058 0.000 0.194 141 E C 2.097 178.647 176.600 -0.084 0.000 0.994 141 E CA 1.665 58.040 56.400 -0.041 0.000 0.801 141 E CB -0.120 29.551 29.700 -0.048 0.000 0.743 141 E HN 0.443 nan 8.360 nan 0.000 0.453 142 I N 0.627 121.113 120.570 -0.140 0.000 2.202 142 I HA -0.243 3.892 4.170 -0.058 0.000 0.242 142 I C 2.580 178.608 176.117 -0.149 0.000 1.091 142 I CA 1.002 62.178 61.300 -0.207 0.000 1.368 142 I CB -0.175 37.592 38.000 -0.388 0.000 1.058 142 I HN 0.062 nan 8.210 nan 0.000 0.410 143 E N 1.707 121.856 120.200 -0.084 0.000 2.049 143 E HA -0.227 4.088 4.350 -0.058 0.000 0.198 143 E C 2.053 178.712 176.600 0.098 0.000 1.007 143 E CA 1.767 58.194 56.400 0.045 0.000 0.809 143 E CB -0.231 29.505 29.700 0.059 0.000 0.749 143 E HN 0.412 nan 8.360 nan 0.000 0.450 144 I N 0.245 120.809 120.570 -0.010 0.000 2.113 144 I HA -0.308 3.828 4.170 -0.058 0.000 0.238 144 I C 2.821 178.810 176.117 -0.214 0.000 1.070 144 I CA 1.786 63.039 61.300 -0.078 0.000 1.332 144 I CB -0.451 37.490 38.000 -0.099 0.000 1.044 144 I HN 0.286 nan 8.210 nan 0.000 0.402 145 Q N 0.593 120.194 119.800 -0.332 0.000 2.170 145 Q HA -0.177 4.128 4.340 -0.058 0.000 0.203 145 Q C 2.197 178.089 176.000 -0.179 0.000 0.976 145 Q CA 1.781 57.346 55.803 -0.397 0.000 0.858 145 Q CB 0.096 28.671 28.738 -0.272 0.000 0.907 145 Q HN 0.422 nan 8.270 nan 0.000 0.433 146 S N -0.282 115.333 115.700 -0.141 0.000 2.447 146 S HA -0.088 4.347 4.470 -0.058 0.000 0.233 146 S C 0.935 175.400 174.600 -0.225 0.000 1.006 146 S CA 0.607 58.718 58.200 -0.149 0.000 0.957 146 S CB -0.094 63.025 63.200 -0.134 0.000 0.773 146 S HN 0.484 nan 8.310 nan 0.000 0.507 147 H N 0.039 119.113 119.070 0.006 0.000 2.549 147 H HA 0.374 4.895 4.556 -0.058 0.000 0.279 147 H C -0.189 175.188 175.328 0.083 0.000 1.018 147 H CA 0.029 56.097 56.048 0.033 0.000 1.175 147 H CB 0.160 29.920 29.762 -0.003 0.000 1.485 147 H HN 0.287 nan 8.280 nan 0.000 0.543 148 L N 1.459 122.775 121.223 0.155 0.000 2.307 148 L HA 0.458 4.763 4.340 -0.058 0.000 0.284 148 L C 0.164 177.138 176.870 0.175 0.000 1.023 148 L CA -0.497 54.505 54.840 0.271 0.000 0.810 148 L CB 1.728 43.897 42.059 0.185 0.000 1.231 148 L HN -0.118 nan 8.230 nan 0.000 0.423 149 R N 2.115 122.727 120.500 0.187 0.000 2.415 149 R HA 0.455 4.760 4.340 -0.058 0.000 0.292 149 R C -1.288 174.880 176.300 -0.220 0.000 1.295 149 R CA -0.765 55.355 56.100 0.035 0.000 1.137 149 R CB 1.433 31.809 30.300 0.126 0.000 1.135 149 R HN 0.573 nan 8.270 nan 0.000 0.560 150 H N 1.951 120.826 119.070 -0.326 0.000 2.974 150 H HA 0.242 4.763 4.556 -0.059 0.000 0.366 150 H C -1.879 173.368 175.328 -0.135 0.000 1.155 150 H CA -1.664 54.155 56.048 -0.381 0.000 1.186 150 H CB 2.303 31.671 29.762 -0.658 0.000 1.799 150 H HN 0.162 nan 8.280 nan 0.000 0.541 151 P HA -0.129 nan 4.420 nan 0.000 0.221 151 P C -0.046 177.297 177.300 0.072 0.000 1.145 151 P CA 1.104 64.145 63.100 -0.098 0.000 0.795 151 P CB 0.444 32.044 31.700 -0.166 0.000 0.775 152 N N -0.476 118.405 118.700 0.302 0.000 2.234 152 N HA 0.219 4.924 4.740 -0.058 0.000 0.227 152 N C 0.190 175.815 175.510 0.192 0.000 1.151 152 N CA -0.003 53.201 53.050 0.257 0.000 0.865 152 N CB 1.029 39.675 38.487 0.266 0.000 1.066 152 N HN 0.273 nan 8.380 nan 0.000 0.515 153 I N 1.262 121.948 120.570 0.193 0.000 2.436 153 I HA 0.205 4.340 4.170 -0.058 0.000 0.289 153 I C -0.294 175.909 176.117 0.143 0.000 1.010 153 I CA -0.978 60.436 61.300 0.189 0.000 1.098 153 I CB 2.423 40.560 38.000 0.229 0.000 1.266 153 I HN -0.185 nan 8.210 nan 0.000 0.434 154 L N 6.454 127.766 121.223 0.148 0.000 2.513 154 L HA 0.102 4.407 4.340 -0.058 0.000 0.272 154 L C 0.478 177.365 176.870 0.029 0.000 1.187 154 L CA 0.342 55.230 54.840 0.080 0.000 0.895 154 L CB 0.085 42.196 42.059 0.087 0.000 1.147 154 L HN 0.519 nan 8.230 nan 0.000 0.483 155 R N 5.232 125.683 120.500 -0.082 0.000 2.438 155 R HA 0.355 4.660 4.340 -0.058 0.000 0.287 155 R C -0.605 175.492 176.300 -0.337 0.000 1.077 155 R CA 0.077 56.054 56.100 -0.206 0.000 1.034 155 R CB 0.525 30.653 30.300 -0.287 0.000 0.993 155 R HN 0.752 nan 8.270 nan 0.000 0.459 156 M N 6.109 125.579 119.600 -0.216 0.000 2.047 156 M HA 0.195 4.641 4.480 -0.058 0.000 0.342 156 M C -0.552 175.686 176.300 -0.104 0.000 1.058 156 M CA -0.284 54.923 55.300 -0.154 0.000 0.991 156 M CB 0.786 33.375 32.600 -0.019 0.000 1.474 156 M HN 0.838 nan 8.290 nan 0.000 0.419 157 Y N 2.695 123.048 120.300 0.088 0.000 2.200 157 Y HA 0.005 4.521 4.550 -0.057 0.000 0.290 157 Y C 1.386 177.302 175.900 0.027 0.000 1.137 157 Y CA 0.554 58.689 58.100 0.058 0.000 1.163 157 Y CB 0.219 38.717 38.460 0.064 0.000 0.988 157 Y HN 0.680 nan 8.280 nan 0.000 0.518 158 N N -2.195 116.616 118.700 0.185 0.000 3.413 158 N HA 0.113 4.819 4.740 -0.058 0.000 0.273 158 N C -2.102 173.495 175.510 0.146 0.000 1.458 158 N CA -0.526 52.548 53.050 0.040 0.000 0.860 158 N CB 0.851 39.389 38.487 0.083 0.000 1.556 158 N HN 0.006 nan 8.380 nan 0.000 0.475 159 Y N -0.804 119.620 120.300 0.205 0.000 2.656 159 Y HA 0.775 5.292 4.550 -0.056 0.000 0.334 159 Y C -0.982 175.135 175.900 0.362 0.000 1.179 159 Y CA -1.211 56.983 58.100 0.157 0.000 1.050 159 Y CB 0.795 39.274 38.460 0.031 0.000 1.308 159 Y HN 0.461 nan 8.280 nan 0.000 0.456 160 F N -1.193 119.002 119.950 0.408 0.000 2.745 160 F HA 0.879 5.375 4.527 -0.051 0.000 0.316 160 F C -1.288 174.811 175.800 0.498 0.000 1.155 160 F CA -1.285 56.950 58.000 0.392 0.000 0.937 160 F CB 1.761 40.928 39.000 0.277 0.000 1.361 160 F HN 0.871 nan 8.300 nan 0.000 0.472 161 H N -1.734 117.606 119.070 0.449 0.000 3.016 161 H HA 0.769 5.290 4.556 -0.059 0.000 0.362 161 H C -1.934 173.618 175.328 0.374 0.000 1.233 161 H CA -0.822 55.428 56.048 0.336 0.000 1.124 161 H CB 2.331 32.189 29.762 0.159 0.000 1.850 161 H HN 0.771 nan 8.280 nan 0.000 0.549 162 D N 0.001 120.591 120.400 0.318 0.000 2.808 162 D HA 0.273 4.878 4.640 -0.058 0.000 0.249 162 D C 0.964 177.360 176.300 0.160 0.000 1.151 162 D CA -1.083 53.020 54.000 0.171 0.000 1.089 162 D CB 0.652 41.602 40.800 0.250 0.000 1.295 162 D HN 0.573 nan 8.370 nan 0.000 0.631 163 R N -0.825 119.753 120.500 0.129 0.000 2.105 163 R HA -0.018 4.287 4.340 -0.058 0.000 0.239 163 R C 1.209 177.584 176.300 0.125 0.000 1.135 163 R CA 1.164 57.335 56.100 0.118 0.000 0.967 163 R CB -0.107 30.251 30.300 0.096 0.000 0.861 163 R HN 0.286 nan 8.270 nan 0.000 0.442 164 K N -0.430 120.044 120.400 0.123 0.000 2.425 164 K HA 0.210 4.495 4.320 -0.058 0.000 0.201 164 K C 0.340 176.952 176.600 0.020 0.000 1.128 164 K CA 0.259 56.617 56.287 0.119 0.000 1.000 164 K CB 1.081 33.689 32.500 0.179 0.000 0.961 164 K HN 0.045 nan 8.250 nan 0.000 0.555 165 R N 0.165 120.619 120.500 -0.076 0.000 2.744 165 R HA 0.545 4.850 4.340 -0.058 0.000 0.279 165 R C -0.668 175.433 176.300 -0.331 0.000 0.977 165 R CA -0.636 55.215 56.100 -0.416 0.000 0.906 165 R CB 2.078 31.878 30.300 -0.835 0.000 1.197 165 R HN -0.124 nan 8.270 nan 0.000 0.463 166 I N 2.381 122.675 120.570 -0.461 0.000 2.377 166 I HA 0.330 4.465 4.170 -0.058 0.000 0.293 166 I C -1.047 174.728 176.117 -0.569 0.000 0.987 166 I CA -0.651 60.459 61.300 -0.317 0.000 1.185 166 I CB 1.052 38.910 38.000 -0.236 0.000 1.341 166 I HN 0.418 nan 8.210 nan 0.000 0.455 167 Y N 6.233 126.254 120.300 -0.465 0.000 2.341 167 Y HA 0.582 5.101 4.550 -0.052 0.000 0.338 167 Y C -0.408 175.202 175.900 -0.484 0.000 0.965 167 Y CA -0.793 56.916 58.100 -0.651 0.000 1.108 167 Y CB 1.364 38.989 38.460 -1.391 0.000 1.180 167 Y HN 0.259 nan 8.280 nan 0.000 0.458 168 L N 4.756 125.893 121.223 -0.142 0.000 2.305 168 L HA 0.541 4.846 4.340 -0.058 0.000 0.284 168 L C -0.607 176.262 176.870 -0.001 0.000 1.013 168 L CA -0.736 54.086 54.840 -0.030 0.000 0.819 168 L CB 1.269 43.307 42.059 -0.035 0.000 1.227 168 L HN 0.603 nan 8.230 nan 0.000 0.417 169 M N 5.435 125.077 119.600 0.070 0.000 2.135 169 M HA 0.423 4.868 4.480 -0.058 0.000 0.345 169 M C -0.785 175.620 176.300 0.175 0.000 1.340 169 M CA 0.133 55.511 55.300 0.130 0.000 1.162 169 M CB 0.551 33.256 32.600 0.176 0.000 1.570 169 M HN 0.430 nan 8.290 nan 0.000 0.454 170 L N 1.678 122.990 121.223 0.149 0.000 2.333 170 L HA 0.461 4.766 4.340 -0.058 0.000 0.269 170 L C 0.346 177.275 176.870 0.098 0.000 1.010 170 L CA -0.899 53.951 54.840 0.016 0.000 0.818 170 L CB 1.865 43.951 42.059 0.045 0.000 1.306 170 L HN 0.575 nan 8.230 nan 0.000 0.430 171 E N 1.553 121.662 120.200 -0.153 0.000 2.465 171 E HA -0.068 4.247 4.350 -0.058 0.000 0.260 171 E C -1.129 175.605 176.600 0.224 0.000 0.980 171 E CA -0.238 56.227 56.400 0.108 0.000 0.927 171 E CB 0.559 30.251 29.700 -0.015 0.000 0.934 171 E HN 0.329 nan 8.360 nan 0.000 0.459 172 F N 3.937 123.960 119.950 0.120 0.000 2.427 172 F HA 0.391 4.879 4.527 -0.065 0.000 0.352 172 F C -0.353 175.485 175.800 0.064 0.000 1.100 172 F CA -0.859 57.181 58.000 0.066 0.000 1.191 172 F CB 0.922 39.937 39.000 0.026 0.000 1.128 172 F HN 0.416 nan 8.300 nan 0.000 0.533 173 A N 8.655 131.128 122.820 -0.578 0.000 2.394 173 A HA 0.488 4.773 4.320 -0.058 0.000 0.333 173 A C -2.055 175.039 177.584 -0.816 0.000 1.397 173 A CA -1.426 50.315 52.037 -0.494 0.000 0.884 173 A CB 0.075 18.952 19.000 -0.204 0.000 1.147 173 A HN 0.624 nan 8.150 nan 0.000 0.505 174 P HA -0.156 nan 4.420 nan 0.000 0.217 174 P C 1.204 178.360 177.300 -0.239 0.000 1.148 174 P CA 1.230 63.992 63.100 -0.563 0.000 0.828 174 P CB 0.189 31.843 31.700 -0.078 0.000 0.783 175 R N -1.273 119.124 120.500 -0.172 0.000 2.310 175 R HA 0.257 4.562 4.340 -0.058 0.000 0.202 175 R C 1.279 177.533 176.300 -0.077 0.000 0.933 175 R CA 0.538 56.584 56.100 -0.090 0.000 1.054 175 R CB -0.344 29.913 30.300 -0.071 0.000 0.985 175 R HN 0.197 nan 8.270 nan 0.000 0.489 176 G N 1.652 110.384 108.800 -0.114 0.000 2.562 176 G HA2 -0.276 3.649 3.960 -0.058 0.000 0.250 176 G HA3 -0.276 3.649 3.960 -0.058 0.000 0.250 176 G C -0.686 174.190 174.900 -0.040 0.000 1.269 176 G CA -0.579 44.483 45.100 -0.065 0.000 0.919 176 G HN 0.235 nan 8.290 nan 0.000 0.574 177 E N 0.568 120.748 120.200 -0.032 0.000 2.324 177 E HA 0.210 4.525 4.350 -0.058 0.000 0.271 177 E C 1.591 178.165 176.600 -0.043 0.000 1.028 177 E CA -0.070 56.325 56.400 -0.008 0.000 0.890 177 E CB 1.509 31.192 29.700 -0.029 0.000 1.004 177 E HN 0.538 nan 8.360 nan 0.000 0.431 178 L N 4.752 125.990 121.223 0.025 0.000 2.083 178 L HA -0.257 4.048 4.340 -0.058 0.000 0.209 178 L C 2.357 179.304 176.870 0.128 0.000 1.083 178 L CA 1.396 56.262 54.840 0.044 0.000 0.752 178 L CB -0.275 41.755 42.059 -0.047 0.000 0.899 178 L HN 0.675 nan 8.230 nan 0.000 0.433 179 Y N -0.593 119.759 120.300 0.087 0.000 2.224 179 Y HA -0.185 4.333 4.550 -0.053 0.000 0.289 179 Y C 2.279 178.233 175.900 0.090 0.000 1.146 179 Y CA 1.113 59.266 58.100 0.089 0.000 1.182 179 Y CB -0.647 37.842 38.460 0.049 0.000 0.983 179 Y HN -0.044 nan 8.280 nan 0.000 0.524 180 K N 0.562 120.412 120.400 -0.917 0.000 2.097 180 K HA -0.201 4.084 4.320 -0.058 0.000 0.206 180 K C 1.994 178.502 176.600 -0.154 0.000 1.049 180 K CA 1.666 57.579 56.287 -0.623 0.000 0.933 180 K CB -0.200 31.957 32.500 -0.573 0.000 0.717 180 K HN 0.486 nan 8.250 nan 0.000 0.442 181 E N 1.159 121.359 120.200 -0.001 0.000 2.072 181 E HA -0.147 4.168 4.350 -0.058 0.000 0.191 181 E C 1.890 178.706 176.600 0.360 0.000 0.985 181 E CA 0.626 57.173 56.400 0.244 0.000 0.801 181 E CB -0.188 29.685 29.700 0.288 0.000 0.750 181 E HN 0.070 nan 8.360 nan 0.000 0.452 182 L N 1.027 122.383 121.223 0.221 0.000 2.017 182 L HA -0.155 4.150 4.340 -0.058 0.000 0.208 182 L C 2.403 179.234 176.870 -0.065 0.000 1.073 182 L CA 2.180 56.913 54.840 -0.178 0.000 0.745 182 L CB -0.907 41.055 42.059 -0.163 0.000 0.894 182 L HN 0.303 nan 8.230 nan 0.000 0.432 183 Q N -0.800 119.010 119.800 0.016 0.000 2.096 183 Q HA -0.258 4.048 4.340 -0.058 0.000 0.204 183 Q C 2.292 178.292 176.000 0.001 0.000 0.982 183 Q CA 1.676 57.493 55.803 0.022 0.000 0.850 183 Q CB -0.158 28.609 28.738 0.048 0.000 0.901 183 Q HN 0.358 nan 8.270 nan 0.000 0.422 184 K N -0.243 120.159 120.400 0.003 0.000 2.057 184 K HA -0.174 4.111 4.320 -0.058 0.000 0.207 184 K C 1.641 178.161 176.600 -0.133 0.000 1.049 184 K CA 1.451 57.699 56.287 -0.065 0.000 0.931 184 K CB -0.098 32.360 32.500 -0.071 0.000 0.714 184 K HN 0.504 nan 8.250 nan 0.000 0.440 185 H N -1.688 117.380 119.070 -0.002 0.000 2.562 185 H HA 0.062 4.582 4.556 -0.060 0.000 0.267 185 H C 1.468 176.761 175.328 -0.058 0.000 0.959 185 H CA 0.818 56.865 56.048 -0.002 0.000 1.204 185 H CB 0.950 30.763 29.762 0.086 0.000 1.430 185 H HN 0.503 nan 8.280 nan 0.000 0.545 186 G N 1.926 110.729 108.800 0.006 0.000 3.909 186 G HA2 -0.316 3.610 3.960 -0.058 0.000 0.218 186 G HA3 -0.316 3.610 3.960 -0.058 0.000 0.218 186 G C 0.563 175.410 174.900 -0.089 0.000 1.404 186 G CA 0.453 45.532 45.100 -0.035 0.000 0.905 186 G HN 0.556 nan 8.290 nan 0.000 0.589 187 R N -0.451 119.991 120.500 -0.096 0.000 2.739 187 R HA 0.711 5.016 4.340 -0.058 0.000 0.271 187 R C -1.001 175.244 176.300 -0.091 0.000 1.010 187 R CA -1.069 54.944 56.100 -0.146 0.000 0.897 187 R CB 0.776 31.052 30.300 -0.040 0.000 1.236 187 R HN 0.287 nan 8.270 nan 0.000 0.466 188 F N 1.098 121.103 119.950 0.091 0.000 2.379 188 F HA 0.187 4.677 4.527 -0.061 0.000 0.332 188 F C 0.844 176.662 175.800 0.029 0.000 1.096 188 F CA -0.800 57.207 58.000 0.012 0.000 1.105 188 F CB 1.214 40.209 39.000 -0.008 0.000 1.189 188 F HN 0.681 nan 8.300 nan 0.000 0.515 189 D N 0.497 121.010 120.400 0.189 0.000 2.384 189 D HA 0.020 4.625 4.640 -0.058 0.000 0.244 189 D C 0.606 176.984 176.300 0.131 0.000 1.251 189 D CA -0.271 53.795 54.000 0.111 0.000 0.961 189 D CB 0.441 41.257 40.800 0.027 0.000 1.116 189 D HN 0.612 nan 8.370 nan 0.000 0.484 190 E N -0.969 119.316 120.200 0.142 0.000 2.110 190 E HA -0.257 4.058 4.350 -0.058 0.000 0.193 190 E C 1.802 178.355 176.600 -0.079 0.000 0.988 190 E CA 0.971 57.492 56.400 0.201 0.000 0.804 190 E CB -0.051 29.804 29.700 0.258 0.000 0.745 190 E HN 0.648 nan 8.360 nan 0.000 0.458 191 Q N 1.175 120.886 119.800 -0.149 0.000 2.030 191 Q HA -0.252 4.053 4.340 -0.058 0.000 0.204 191 Q C 2.255 178.054 176.000 -0.335 0.000 0.986 191 Q CA 1.667 57.315 55.803 -0.258 0.000 0.843 191 Q CB -0.019 28.589 28.738 -0.216 0.000 0.904 191 Q HN 0.002 nan 8.270 nan 0.000 0.420 192 R N -0.221 120.069 120.500 -0.350 0.000 2.081 192 R HA -0.085 4.221 4.340 -0.058 0.000 0.235 192 R C 2.373 178.291 176.300 -0.638 0.000 1.131 192 R CA 1.983 57.697 56.100 -0.643 0.000 0.960 192 R CB -0.226 29.672 30.300 -0.671 0.000 0.856 192 R HN 0.212 nan 8.270 nan 0.000 0.436 193 S N 0.067 115.667 115.700 -0.166 0.000 2.356 193 S HA -0.114 4.321 4.470 -0.058 0.000 0.223 193 S C 1.981 176.702 174.600 0.202 0.000 1.032 193 S CA 1.109 59.421 58.200 0.187 0.000 1.005 193 S CB -0.348 63.166 63.200 0.523 0.000 0.867 193 S HN 0.557 nan 8.310 nan 0.000 0.449 194 A N 1.428 124.180 122.820 -0.113 0.000 1.902 194 A HA -0.118 4.168 4.320 -0.058 0.000 0.217 194 A C 2.325 179.804 177.584 -0.174 0.000 1.181 194 A CA 2.062 53.875 52.037 -0.373 0.000 0.623 194 A CB -1.370 17.034 19.000 -0.994 0.000 0.818 194 A HN 0.485 nan 8.150 nan 0.000 0.443 195 T N -0.512 113.884 114.554 -0.263 0.000 2.708 195 T HA -0.133 4.182 4.350 -0.058 0.000 0.266 195 T C 1.613 176.269 174.700 -0.073 0.000 1.037 195 T CA 1.533 63.492 62.100 -0.236 0.000 1.146 195 T CB -0.534 68.096 68.868 -0.397 0.000 0.865 195 T HN 0.494 nan 8.240 nan 0.000 0.435 196 F N 0.790 120.680 119.950 -0.100 0.000 2.126 196 F HA -0.160 4.335 4.527 -0.052 0.000 0.299 196 F C 2.648 178.538 175.800 0.152 0.000 1.096 196 F CA 0.501 58.488 58.000 -0.021 0.000 1.255 196 F CB -0.327 38.556 39.000 -0.194 0.000 0.997 196 F HN 0.080 nan 8.300 nan 0.000 0.479 197 M N -0.042 119.800 119.600 0.405 0.000 2.117 197 M HA -0.204 4.241 4.480 -0.058 0.000 0.262 197 M C 2.090 178.519 176.300 0.215 0.000 1.065 197 M CA 1.458 56.962 55.300 0.339 0.000 1.114 197 M CB -1.274 31.557 32.600 0.385 0.000 1.361 197 M HN 0.227 nan 8.290 nan 0.000 0.408 198 E N 0.491 120.782 120.200 0.152 0.000 2.051 198 E HA -0.205 4.110 4.350 -0.058 0.000 0.192 198 E C 1.793 178.467 176.600 0.122 0.000 0.991 198 E CA 1.360 57.824 56.400 0.107 0.000 0.799 198 E CB 0.109 29.837 29.700 0.047 0.000 0.748 198 E HN 0.559 nan 8.360 nan 0.000 0.449 199 E N 0.321 120.604 120.200 0.138 0.000 2.077 199 E HA -0.205 4.110 4.350 -0.058 0.000 0.193 199 E C 2.227 178.916 176.600 0.149 0.000 0.989 199 E CA 0.975 57.469 56.400 0.156 0.000 0.800 199 E CB -0.119 29.684 29.700 0.171 0.000 0.746 199 E HN 0.210 nan 8.360 nan 0.000 0.452 200 L N 0.940 122.255 121.223 0.153 0.000 2.017 200 L HA -0.167 4.138 4.340 -0.058 0.000 0.208 200 L C 2.246 179.154 176.870 0.063 0.000 1.073 200 L CA 2.040 56.938 54.840 0.097 0.000 0.745 200 L CB -0.448 41.686 42.059 0.126 0.000 0.894 200 L HN 0.051 nan 8.230 nan 0.000 0.432 201 A N -1.060 121.817 122.820 0.095 0.000 1.933 201 A HA -0.247 4.038 4.320 -0.058 0.000 0.218 201 A C 2.098 179.736 177.584 0.090 0.000 1.175 201 A CA 1.781 53.868 52.037 0.085 0.000 0.628 201 A CB -0.870 18.195 19.000 0.108 0.000 0.814 201 A HN 0.585 nan 8.150 nan 0.000 0.444 202 D N 0.036 120.499 120.400 0.105 0.000 2.097 202 D HA -0.046 4.559 4.640 -0.058 0.000 0.197 202 D C 2.140 178.437 176.300 -0.005 0.000 0.984 202 D CA 1.633 55.718 54.000 0.142 0.000 0.826 202 D CB -0.288 40.652 40.800 0.234 0.000 0.973 202 D HN 0.304 nan 8.370 nan 0.000 0.460 203 A N 0.501 123.208 122.820 -0.188 0.000 1.877 203 A HA -0.099 4.186 4.320 -0.058 0.000 0.216 203 A C 2.612 180.115 177.584 -0.134 0.000 1.186 203 A CA 1.146 52.885 52.037 -0.496 0.000 0.620 203 A CB -0.876 17.983 19.000 -0.234 0.000 0.822 203 A HN 0.359 nan 8.150 nan 0.000 0.443 204 L N -1.368 119.811 121.223 -0.073 0.000 2.083 204 L HA -0.201 4.104 4.340 -0.058 0.000 0.209 204 L C 2.728 179.469 176.870 -0.215 0.000 1.083 204 L CA 1.514 56.267 54.840 -0.146 0.000 0.752 204 L CB -0.707 41.225 42.059 -0.213 0.000 0.899 204 L HN 0.605 nan 8.230 nan 0.000 0.433 205 H N -0.519 118.476 119.070 -0.125 0.000 2.319 205 H HA -0.282 4.239 4.556 -0.059 0.000 0.299 205 H C 2.232 177.609 175.328 0.083 0.000 1.092 205 H CA 2.311 58.349 56.048 -0.016 0.000 1.302 205 H CB -0.178 29.619 29.762 0.057 0.000 1.373 205 H HN 0.365 nan 8.280 nan 0.000 0.497 206 Y N 0.837 121.201 120.300 0.106 0.000 2.128 206 Y HA -0.277 4.237 4.550 -0.059 0.000 0.284 206 Y C 2.942 178.893 175.900 0.085 0.000 1.154 206 Y CA 2.037 60.203 58.100 0.109 0.000 1.149 206 Y CB -0.732 37.753 38.460 0.041 0.000 0.976 206 Y HN 0.256 nan 8.280 nan 0.000 0.505 207 C N -0.084 119.350 119.300 0.222 0.000 2.432 207 C HA -0.188 4.237 4.460 -0.058 0.000 0.277 207 C C 2.541 177.661 174.990 0.217 0.000 1.249 207 C CA 1.550 60.711 59.018 0.240 0.000 1.725 207 C CB -1.527 26.434 27.740 0.367 0.000 2.028 207 C HN 0.649 nan 8.230 nan 0.000 0.477 208 H N 0.079 119.160 119.070 0.019 0.000 2.421 208 H HA -0.134 4.387 4.556 -0.059 0.000 0.298 208 H C 2.190 177.457 175.328 -0.101 0.000 1.087 208 H CA 1.003 57.031 56.048 -0.034 0.000 1.330 208 H CB -0.128 29.602 29.762 -0.053 0.000 1.388 208 H HN 0.615 nan 8.280 nan 0.000 0.526 209 E N 0.771 120.938 120.200 -0.054 0.000 2.267 209 E HA -0.158 4.157 4.350 -0.058 0.000 0.197 209 E C 1.407 177.967 176.600 -0.066 0.000 0.998 209 E CA 0.758 57.097 56.400 -0.103 0.000 0.830 209 E CB 0.107 29.727 29.700 -0.134 0.000 0.751 209 E HN 0.438 nan 8.360 nan 0.000 0.491 210 R N -0.179 120.292 120.500 -0.047 0.000 2.509 210 R HA 0.148 4.453 4.340 -0.058 0.000 0.300 210 R C -0.110 176.255 176.300 0.108 0.000 0.985 210 R CA -0.067 56.032 56.100 -0.003 0.000 1.092 210 R CB 0.450 30.707 30.300 -0.071 0.000 1.237 210 R HN -0.061 nan 8.270 nan 0.000 0.546 211 K N 0.148 120.582 120.400 0.056 0.000 3.071 211 K HA -0.143 4.142 4.320 -0.058 0.000 0.265 211 K C -0.876 175.763 176.600 0.064 0.000 1.060 211 K CA 0.420 56.703 56.287 -0.005 0.000 0.767 211 K CB -1.267 31.159 32.500 -0.124 0.000 1.241 211 K HN -0.003 nan 8.250 nan 0.000 0.486 212 V N 1.980 121.996 119.914 0.171 0.000 2.370 212 V HA 0.382 4.467 4.120 -0.058 0.000 0.279 212 V C 0.422 176.674 176.094 0.264 0.000 1.029 212 V CA -0.557 61.882 62.300 0.232 0.000 0.870 212 V CB 1.251 33.236 31.823 0.269 0.000 0.984 212 V HN 0.146 nan 8.190 nan 0.000 0.451 213 I N 4.305 124.997 120.570 0.203 0.000 2.392 213 I HA 0.361 4.497 4.170 -0.058 0.000 0.295 213 I C 1.246 177.544 176.117 0.302 0.000 0.985 213 I CA -0.577 60.856 61.300 0.221 0.000 1.221 213 I CB 1.382 39.444 38.000 0.103 0.000 1.366 213 I HN 0.695 nan 8.210 nan 0.000 0.467 214 H N 6.834 126.065 119.070 0.269 0.000 2.306 214 H HA 0.087 4.605 4.556 -0.062 0.000 0.307 214 H C 0.792 176.222 175.328 0.170 0.000 1.061 214 H CA 1.514 57.683 56.048 0.202 0.000 1.359 214 H CB 0.507 30.323 29.762 0.090 0.000 1.407 214 H HN 0.612 nan 8.280 nan 0.000 0.517 215 R N -0.417 120.242 120.500 0.266 0.000 3.840 215 R HA -0.167 4.138 4.340 -0.058 0.000 0.464 215 R C -0.602 175.780 176.300 0.137 0.000 0.986 215 R CA 1.097 57.279 56.100 0.135 0.000 1.305 215 R CB -1.717 28.620 30.300 0.062 0.000 1.950 215 R HN 0.349 nan 8.270 nan 0.000 0.526 216 D N 0.157 120.759 120.400 0.337 0.000 3.118 216 D HA 0.186 4.791 4.640 -0.058 0.000 0.352 216 D C -0.541 175.887 176.300 0.213 0.000 1.498 216 D CA -0.314 53.832 54.000 0.243 0.000 0.759 216 D CB 0.343 41.334 40.800 0.319 0.000 1.251 216 D HN 0.020 nan 8.370 nan 0.000 0.504 217 I N 2.494 123.133 120.570 0.114 0.000 2.517 217 I HA 0.173 4.308 4.170 -0.058 0.000 0.285 217 I C 0.607 176.548 176.117 -0.294 0.000 1.106 217 I CA 0.563 61.783 61.300 -0.134 0.000 1.402 217 I CB -0.170 37.773 38.000 -0.094 0.000 1.399 217 I HN 0.253 nan 8.210 nan 0.000 0.535 218 K N 6.000 126.181 120.400 -0.365 0.000 2.625 218 K HA 0.449 4.734 4.320 -0.058 0.000 0.284 218 K C -2.917 173.549 176.600 -0.225 0.000 0.984 218 K CA -1.208 54.728 56.287 -0.584 0.000 0.865 218 K CB 1.007 32.937 32.500 -0.951 0.000 1.468 218 K HN -0.092 nan 8.250 nan 0.000 0.407 219 P HA -0.185 nan 4.420 nan 0.000 0.216 219 P C 0.343 177.699 177.300 0.094 0.000 1.153 219 P CA 1.427 64.583 63.100 0.093 0.000 0.858 219 P CB 0.134 31.960 31.700 0.210 0.000 0.789 220 E N -1.118 119.089 120.200 0.012 0.000 2.333 220 E HA -0.118 4.197 4.350 -0.058 0.000 0.198 220 E C 1.056 177.651 176.600 -0.008 0.000 1.007 220 E CA 0.785 57.164 56.400 -0.036 0.000 0.845 220 E CB -0.734 28.834 29.700 -0.220 0.000 0.766 220 E HN 0.262 nan 8.360 nan 0.000 0.507 221 N N -0.244 118.437 118.700 -0.032 0.000 2.270 221 N HA 0.125 4.830 4.740 -0.058 0.000 0.198 221 N C -0.623 174.864 175.510 -0.038 0.000 1.117 221 N CA 0.185 53.219 53.050 -0.028 0.000 0.845 221 N CB 0.533 39.007 38.487 -0.021 0.000 0.980 221 N HN 0.113 nan 8.380 nan 0.000 0.486 222 L N 0.690 121.905 121.223 -0.014 0.000 2.346 222 L HA 0.537 4.843 4.340 -0.058 0.000 0.276 222 L C -0.139 176.728 176.870 -0.005 0.000 1.006 222 L CA -0.630 54.190 54.840 -0.033 0.000 0.817 222 L CB 2.092 44.112 42.059 -0.065 0.000 1.272 222 L HN -0.264 nan 8.230 nan 0.000 0.421 223 L N 2.201 123.415 121.223 -0.015 0.000 2.299 223 L HA 0.668 4.973 4.340 -0.058 0.000 0.268 223 L C -0.494 176.356 176.870 -0.034 0.000 1.012 223 L CA -0.784 54.045 54.840 -0.017 0.000 0.816 223 L CB 1.927 43.978 42.059 -0.013 0.000 1.355 223 L HN 0.541 nan 8.230 nan 0.000 0.457 224 M N -0.032 119.543 119.600 -0.042 0.000 2.326 224 M HA 0.403 4.848 4.480 -0.058 0.000 0.306 224 M C 0.080 176.350 176.300 -0.051 0.000 1.054 224 M CA -0.424 54.863 55.300 -0.023 0.000 0.922 224 M CB 2.002 34.599 32.600 -0.005 0.000 1.632 224 M HN 0.655 nan 8.290 nan 0.000 0.436 225 G N 0.509 109.301 108.800 -0.015 0.000 2.553 225 G HA2 0.076 4.001 3.960 -0.058 0.000 0.278 225 G HA3 0.076 4.001 3.960 -0.058 0.000 0.278 225 G C 0.174 175.082 174.900 0.012 0.000 1.349 225 G CA -0.030 45.068 45.100 -0.003 0.000 1.037 225 G HN 0.833 nan 8.290 nan 0.000 0.508 226 Y N -0.361 119.905 120.300 -0.058 0.000 2.193 226 Y HA -0.098 4.416 4.550 -0.060 0.000 0.285 226 Y C 2.302 178.180 175.900 -0.036 0.000 1.166 226 Y CA 2.060 60.135 58.100 -0.042 0.000 1.181 226 Y CB 0.169 38.621 38.460 -0.013 0.000 0.976 226 Y HN 0.338 nan 8.280 nan 0.000 0.520 227 K N -0.604 119.722 120.400 -0.123 0.000 2.493 227 K HA 0.262 4.547 4.320 -0.058 0.000 0.207 227 K C 0.832 177.341 176.600 -0.152 0.000 1.033 227 K CA 0.458 56.620 56.287 -0.208 0.000 1.161 227 K CB 0.036 32.476 32.500 -0.099 0.000 0.873 227 K HN 0.483 nan 8.250 nan 0.000 0.491 228 G N 1.752 110.485 108.800 -0.113 0.000 2.143 228 G HA2 -0.275 3.651 3.960 -0.058 0.000 0.249 228 G HA3 -0.275 3.651 3.960 -0.058 0.000 0.249 228 G C -0.469 174.444 174.900 0.021 0.000 0.981 228 G CA -0.097 44.960 45.100 -0.071 0.000 0.665 228 G HN 0.393 nan 8.290 nan 0.000 0.528 229 E N -0.151 120.062 120.200 0.022 0.000 2.415 229 E HA 0.425 4.740 4.350 -0.058 0.000 0.263 229 E C 1.014 177.689 176.600 0.125 0.000 0.995 229 E CA -0.325 56.118 56.400 0.072 0.000 0.915 229 E CB 0.941 30.672 29.700 0.052 0.000 0.951 229 E HN 0.528 nan 8.360 nan 0.000 0.449 230 L N 3.088 124.432 121.223 0.200 0.000 2.525 230 L HA 0.023 4.329 4.340 -0.058 0.000 0.278 230 L C -0.523 176.389 176.870 0.070 0.000 1.218 230 L CA 0.444 55.350 54.840 0.110 0.000 0.878 230 L CB 0.275 42.416 42.059 0.138 0.000 1.127 230 L HN 0.347 nan 8.230 nan 0.000 0.492 231 K N 7.242 127.658 120.400 0.026 0.000 2.579 231 K HA 0.391 4.676 4.320 -0.058 0.000 0.250 231 K C -0.815 175.793 176.600 0.012 0.000 0.952 231 K CA -0.450 55.862 56.287 0.041 0.000 0.857 231 K CB 1.723 34.245 32.500 0.035 0.000 1.123 231 K HN 0.593 nan 8.250 nan 0.000 0.433 232 I N 2.460 123.036 120.570 0.010 0.000 2.581 232 I HA -0.082 4.053 4.170 -0.058 0.000 0.285 232 I C 1.264 177.390 176.117 0.015 0.000 1.129 232 I CA 0.256 61.510 61.300 -0.076 0.000 1.397 232 I CB 0.849 38.748 38.000 -0.168 0.000 1.399 232 I HN 0.698 nan 8.210 nan 0.000 0.537 233 A N 4.687 127.498 122.820 -0.014 0.000 2.055 233 A HA 0.089 4.375 4.320 -0.058 0.000 0.205 233 A C 0.504 178.153 177.584 0.110 0.000 1.235 233 A CA 0.267 52.345 52.037 0.069 0.000 0.822 233 A CB 0.092 19.118 19.000 0.043 0.000 0.903 233 A HN 0.717 nan 8.150 nan 0.000 0.473 234 D N -2.017 118.394 120.400 0.018 0.000 2.505 234 D HA 0.570 5.175 4.640 -0.058 0.000 0.249 234 D C -0.948 175.310 176.300 -0.071 0.000 1.082 234 D CA -0.424 53.607 54.000 0.051 0.000 0.839 234 D CB 0.868 41.682 40.800 0.023 0.000 1.317 234 D HN 0.050 nan 8.370 nan 0.000 0.497 235 F N 2.240 122.207 119.950 0.030 0.000 2.855 235 F HA 0.329 4.820 4.527 -0.061 0.000 0.317 235 F C 1.771 177.486 175.800 -0.143 0.000 1.169 235 F CA -0.579 57.373 58.000 -0.080 0.000 1.299 235 F CB 1.136 40.139 39.000 0.004 0.000 0.962 235 F HN 0.594 nan 8.300 nan 0.000 0.506 236 G N -0.507 108.246 108.800 -0.077 0.000 2.432 236 G HA2 -0.258 3.667 3.960 -0.058 0.000 0.219 236 G HA3 -0.258 3.667 3.960 -0.058 0.000 0.219 236 G C 1.098 175.793 174.900 -0.342 0.000 1.135 236 G CA 0.482 45.450 45.100 -0.220 0.000 0.767 236 G HN 0.557 nan 8.290 nan 0.000 0.550 237 W N 0.904 122.146 121.300 -0.096 0.000 3.127 237 W HA 0.435 5.067 4.660 -0.047 0.000 0.344 237 W C 0.803 177.286 176.519 -0.059 0.000 1.151 237 W CA -0.714 56.590 57.345 -0.069 0.000 1.765 237 W CB 0.550 29.965 29.460 -0.074 0.000 1.085 237 W HN -0.066 nan 8.180 nan 0.000 0.596 238 S N 0.895 116.661 115.700 0.109 0.000 2.579 238 S HA 0.292 4.727 4.470 -0.058 0.000 0.275 238 S C -0.360 174.346 174.600 0.177 0.000 1.345 238 S CA -0.224 58.061 58.200 0.142 0.000 1.031 238 S CB 1.748 65.108 63.200 0.267 0.000 0.892 238 S HN -0.091 nan 8.310 nan 0.000 0.529 239 V N 2.580 122.603 119.914 0.182 0.000 2.851 239 V HA 0.295 4.380 4.120 -0.058 0.000 0.307 239 V C -0.984 175.209 176.094 0.164 0.000 1.129 239 V CA -0.767 61.626 62.300 0.154 0.000 0.932 239 V CB 1.952 33.850 31.823 0.126 0.000 1.024 239 V HN 1.011 nan 8.190 nan 0.000 0.426 240 H N 5.972 125.074 119.070 0.054 0.000 2.864 240 H HA 0.618 5.139 4.556 -0.059 0.000 0.281 240 H C -0.218 175.117 175.328 0.011 0.000 1.093 240 H CA 0.319 56.385 56.048 0.030 0.000 1.453 240 H CB 1.457 31.227 29.762 0.013 0.000 1.462 240 H HN 0.825 nan 8.280 nan 0.000 0.480 241 A N 8.107 130.724 122.820 -0.339 0.000 2.978 241 A HA 0.253 4.538 4.320 -0.058 0.000 0.341 241 A C -1.859 175.522 177.584 -0.337 0.000 1.105 241 A CA -1.186 50.688 52.037 -0.272 0.000 0.819 241 A CB 0.477 19.391 19.000 -0.143 0.000 1.080 241 A HN 0.637 nan 8.150 nan 0.000 0.476 242 P HA -0.137 nan 4.420 nan 0.000 0.216 242 P C 1.211 178.417 177.300 -0.157 0.000 1.153 242 P CA 2.091 65.014 63.100 -0.296 0.000 0.844 242 P CB 0.420 31.978 31.700 -0.236 0.000 0.787 243 S N -1.026 114.596 115.700 -0.132 0.000 3.393 243 S HA 0.143 4.578 4.470 -0.058 0.000 0.209 243 S C 0.774 175.318 174.600 -0.093 0.000 0.897 243 S CA -0.292 57.854 58.200 -0.091 0.000 0.825 243 S CB -1.085 62.075 63.200 -0.066 0.000 0.898 243 S HN -0.062 nan 8.310 nan 0.000 0.615 244 L N 3.538 124.705 121.223 -0.093 0.000 2.499 244 L HA 0.252 4.557 4.340 -0.058 0.000 0.273 244 L C 0.849 177.645 176.870 -0.123 0.000 1.195 244 L CA -0.123 54.660 54.840 -0.096 0.000 0.882 244 L CB 0.189 42.197 42.059 -0.086 0.000 1.133 244 L HN 0.273 nan 8.230 nan 0.000 0.483 245 R N 2.951 123.374 120.500 -0.129 0.000 2.774 245 R HA 0.288 4.593 4.340 -0.058 0.000 0.269 245 R C -0.083 176.071 176.300 -0.243 0.000 1.068 245 R CA -0.643 55.352 56.100 -0.176 0.000 1.180 245 R CB 0.454 30.666 30.300 -0.148 0.000 1.077 245 R HN 0.476 nan 8.270 nan 0.000 0.513 246 R N 0.898 121.137 120.500 -0.436 0.000 2.691 246 R HA 0.436 4.741 4.340 -0.058 0.000 0.259 246 R C -0.066 175.897 176.300 -0.563 0.000 1.048 246 R CA -0.958 54.812 56.100 -0.548 0.000 1.086 246 R CB 1.412 31.298 30.300 -0.690 0.000 1.166 246 R HN 0.434 nan 8.270 nan 0.000 0.526 250 C N 1.719 120.661 119.300 -0.596 0.000 3.311 250 C HA 1.057 5.482 4.460 -0.058 0.000 0.325 250 C C 0.401 174.808 174.990 -0.972 0.000 1.352 250 C CA 0.440 58.739 59.018 -1.197 0.000 1.308 250 C CB 1.041 27.823 27.740 -1.596 0.000 1.619 250 C HN 1.686 nan 8.230 nan 0.000 0.469 251 G N 1.170 109.197 108.800 -1.289 0.000 2.460 251 G HA2 0.378 4.303 3.960 -0.058 0.000 0.207 251 G HA3 0.378 4.303 3.960 -0.058 0.000 0.207 251 G C -0.632 174.169 174.900 -0.165 0.000 1.170 251 G CA 0.072 44.872 45.100 -0.500 0.000 1.151 251 G HN 1.746 nan 8.290 nan 0.000 0.575 252 T N 1.004 115.536 114.554 -0.037 0.000 2.881 252 T HA 0.513 4.828 4.350 -0.058 0.000 0.290 252 T C 1.243 175.994 174.700 0.085 0.000 1.000 252 T CA 0.274 62.400 62.100 0.044 0.000 0.978 252 T CB 1.972 70.861 68.868 0.034 0.000 0.997 252 T HN 1.411 nan 8.240 nan 0.000 0.443 253 L N 2.509 123.754 121.223 0.036 0.000 2.011 253 L HA -0.220 4.085 4.340 -0.058 0.000 0.225 253 L C 1.809 178.715 176.870 0.060 0.000 1.084 253 L CA 2.174 57.001 54.840 -0.022 0.000 0.791 253 L CB -0.431 41.509 42.059 -0.198 0.000 0.898 253 L HN 0.695 nan 8.230 nan 0.000 0.440 254 D N -2.087 118.387 120.400 0.124 0.000 2.350 254 D HA -0.164 4.441 4.640 -0.058 0.000 0.216 254 D C 1.415 177.789 176.300 0.122 0.000 0.968 254 D CA 1.155 55.232 54.000 0.128 0.000 0.894 254 D CB 0.059 40.920 40.800 0.103 0.000 0.909 254 D HN 0.520 nan 8.370 nan 0.000 0.520 255 Y N 0.085 120.450 120.300 0.107 0.000 2.444 255 Y HA 0.232 4.752 4.550 -0.050 0.000 0.249 255 Y C 0.832 176.866 175.900 0.224 0.000 1.134 255 Y CA -0.249 57.951 58.100 0.167 0.000 1.261 255 Y CB 0.332 38.841 38.460 0.081 0.000 1.143 255 Y HN -0.206 nan 8.280 nan 0.000 0.523 256 L N 4.371 125.708 121.223 0.190 0.000 2.513 256 L HA 0.107 4.412 4.340 -0.058 0.000 0.272 256 L C -2.084 174.624 176.870 -0.271 0.000 1.187 256 L CA -1.725 53.090 54.840 -0.042 0.000 0.895 256 L CB 0.116 42.107 42.059 -0.113 0.000 1.147 256 L HN -0.101 nan 8.230 nan 0.000 0.483 257 P HA 0.178 nan 4.420 nan 0.000 0.274 257 P C -2.307 174.400 177.300 -0.989 0.000 1.237 257 P CA -1.801 60.450 63.100 -1.415 0.000 0.793 257 P CB 0.457 31.586 31.700 -0.952 0.000 0.977 258 P HA -0.220 nan 4.420 nan 0.000 0.216 258 P C 1.585 178.549 177.300 -0.560 0.000 1.153 258 P CA 1.766 64.426 63.100 -0.734 0.000 0.858 258 P CB -0.200 31.012 31.700 -0.813 0.000 0.789 259 E N -0.434 119.427 120.200 -0.564 0.000 2.153 259 E HA -0.174 4.141 4.350 -0.058 0.000 0.194 259 E C 1.867 178.298 176.600 -0.281 0.000 0.988 259 E CA 1.297 57.473 56.400 -0.374 0.000 0.811 259 E CB -1.146 28.376 29.700 -0.296 0.000 0.746 259 E HN 0.290 nan 8.360 nan 0.000 0.466 260 M N 0.464 119.866 119.600 -0.331 0.000 2.099 260 M HA -0.026 4.419 4.480 -0.058 0.000 0.262 260 M C 2.609 178.743 176.300 -0.277 0.000 1.067 260 M CA 1.263 56.395 55.300 -0.280 0.000 1.124 260 M CB -0.279 32.111 32.600 -0.351 0.000 1.353 260 M HN 0.035 nan 8.290 nan 0.000 0.410 261 I N 0.154 120.514 120.570 -0.350 0.000 2.264 261 I HA -0.280 3.855 4.170 -0.058 0.000 0.248 261 I C 1.681 177.613 176.117 -0.308 0.000 1.111 261 I CA 1.439 62.494 61.300 -0.407 0.000 1.382 261 I CB -0.356 37.351 38.000 -0.489 0.000 1.060 261 I HN 0.344 nan 8.210 nan 0.000 0.418 262 E N 0.501 120.550 120.200 -0.251 0.000 2.489 262 E HA 0.074 4.389 4.350 -0.058 0.000 0.193 262 E C 1.238 177.758 176.600 -0.132 0.000 1.057 262 E CA 0.467 56.763 56.400 -0.173 0.000 0.866 262 E CB 0.177 29.788 29.700 -0.150 0.000 0.916 262 E HN 0.589 nan 8.360 nan 0.000 0.500 263 G N 2.444 111.162 108.800 -0.137 0.000 2.176 263 G HA2 -0.320 3.605 3.960 -0.058 0.000 0.252 263 G HA3 -0.320 3.605 3.960 -0.058 0.000 0.252 263 G C 0.069 174.922 174.900 -0.078 0.000 1.024 263 G CA 0.440 45.483 45.100 -0.096 0.000 0.755 263 G HN 0.170 nan 8.290 nan 0.000 0.507 264 K N 0.349 120.696 120.400 -0.090 0.000 2.098 264 K HA 0.553 4.839 4.320 -0.058 0.000 0.244 264 K C 1.274 177.842 176.600 -0.053 0.000 1.014 264 K CA 0.078 56.321 56.287 -0.075 0.000 0.917 264 K CB 0.536 32.979 32.500 -0.096 0.000 1.072 264 K HN 0.334 nan 8.250 nan 0.000 0.477 265 T N -0.793 113.723 114.554 -0.063 0.000 2.898 265 T HA 0.094 4.409 4.350 -0.058 0.000 0.301 265 T C 0.061 174.727 174.700 -0.057 0.000 1.049 265 T CA -0.460 61.584 62.100 -0.093 0.000 1.095 265 T CB 0.416 69.215 68.868 -0.115 0.000 0.976 265 T HN 0.721 nan 8.240 nan 0.000 0.539 266 H N 0.293 119.304 119.070 -0.099 0.000 2.855 266 H HA 0.753 5.274 4.556 -0.058 0.000 0.363 266 H C -1.066 174.211 175.328 -0.084 0.000 1.185 266 H CA -0.943 55.043 56.048 -0.104 0.000 1.174 266 H CB 1.905 31.594 29.762 -0.122 0.000 1.857 266 H HN 0.774 nan 8.280 nan 0.000 0.565 267 D N -0.823 119.622 120.400 0.075 0.000 2.904 267 D HA 0.007 4.612 4.640 -0.058 0.000 0.290 267 D C 1.166 177.489 176.300 0.038 0.000 1.180 267 D CA -0.464 53.535 54.000 -0.002 0.000 1.065 267 D CB 0.118 40.890 40.800 -0.048 0.000 1.386 267 D HN 0.567 nan 8.370 nan 0.000 0.599 268 E N 0.594 120.745 120.200 -0.083 0.000 2.333 268 E HA -0.212 4.103 4.350 -0.058 0.000 0.198 268 E C 0.893 177.475 176.600 -0.029 0.000 1.007 268 E CA 1.015 57.283 56.400 -0.220 0.000 0.845 268 E CB -0.377 28.947 29.700 -0.625 0.000 0.766 268 E HN 0.528 nan 8.360 nan 0.000 0.507 269 K N 1.128 121.552 120.400 0.040 0.000 2.504 269 K HA -0.026 4.259 4.320 -0.058 0.000 0.195 269 K C 2.207 178.890 176.600 0.139 0.000 1.036 269 K CA 0.899 57.255 56.287 0.114 0.000 0.984 269 K CB -0.222 32.331 32.500 0.088 0.000 0.788 269 K HN 0.191 nan 8.250 nan 0.000 0.488 270 V N -0.767 119.207 119.914 0.100 0.000 2.392 270 V HA -0.258 3.827 4.120 -0.058 0.000 0.249 270 V C 1.413 177.624 176.094 0.194 0.000 1.059 270 V CA 1.865 64.214 62.300 0.081 0.000 1.051 270 V CB -0.343 31.444 31.823 -0.060 0.000 0.658 270 V HN 0.131 nan 8.190 nan 0.000 0.455 271 D N 0.426 120.966 120.400 0.233 0.000 2.224 271 D HA 0.005 4.610 4.640 -0.058 0.000 0.205 271 D C 2.140 178.577 176.300 0.227 0.000 0.965 271 D CA 1.287 55.444 54.000 0.263 0.000 0.852 271 D CB -0.121 40.902 40.800 0.371 0.000 0.947 271 D HN 0.483 nan 8.370 nan 0.000 0.494 272 L N -0.152 121.216 121.223 0.242 0.000 2.027 272 L HA -0.118 4.187 4.340 -0.058 0.000 0.206 272 L C 2.572 179.553 176.870 0.186 0.000 1.074 272 L CA 0.907 55.863 54.840 0.194 0.000 0.745 272 L CB -0.444 41.733 42.059 0.196 0.000 0.898 272 L HN 0.230 nan 8.230 nan 0.000 0.433 273 W N 0.945 122.276 121.300 0.052 0.000 2.333 273 W HA -0.260 4.364 4.660 -0.061 0.000 0.316 273 W C 2.465 179.005 176.519 0.034 0.000 1.215 273 W CA 1.956 59.318 57.345 0.028 0.000 1.278 273 W CB -0.564 28.892 29.460 -0.007 0.000 1.154 273 W HN 0.225 nan 8.180 nan 0.000 0.486 274 C N 0.943 120.423 119.300 0.301 0.000 2.422 274 C HA -0.091 4.335 4.460 -0.058 0.000 0.279 274 C C 3.155 178.204 174.990 0.099 0.000 1.305 274 C CA 1.523 60.694 59.018 0.254 0.000 1.757 274 C CB -1.689 26.249 27.740 0.331 0.000 1.962 274 C HN 0.463 nan 8.230 nan 0.000 0.499 275 A N 1.015 123.868 122.820 0.056 0.000 1.933 275 A HA 0.064 4.349 4.320 -0.058 0.000 0.218 275 A C 2.408 179.950 177.584 -0.071 0.000 1.175 275 A CA 2.059 54.102 52.037 0.009 0.000 0.628 275 A CB -1.154 17.872 19.000 0.044 0.000 0.814 275 A HN 0.541 nan 8.150 nan 0.000 0.444 276 G N -0.533 108.179 108.800 -0.146 0.000 2.402 276 G HA2 -0.091 3.834 3.960 -0.058 0.000 0.216 276 G HA3 -0.091 3.834 3.960 -0.058 0.000 0.216 276 G C 1.499 176.211 174.900 -0.312 0.000 1.162 276 G CA 1.225 46.185 45.100 -0.233 0.000 0.777 276 G HN 0.320 nan 8.290 nan 0.000 0.539 277 V N 0.781 120.422 119.914 -0.455 0.000 2.343 277 V HA -0.148 3.937 4.120 -0.058 0.000 0.247 277 V C 2.684 178.543 176.094 -0.392 0.000 1.051 277 V CA 1.656 63.609 62.300 -0.579 0.000 1.036 277 V CB -0.541 30.764 31.823 -0.864 0.000 0.654 277 V HN 0.342 nan 8.190 nan 0.000 0.451 278 L N -0.128 120.971 121.223 -0.207 0.000 2.017 278 L HA -0.187 4.118 4.340 -0.058 0.000 0.208 278 L C 2.483 179.056 176.870 -0.495 0.000 1.073 278 L CA 2.314 56.990 54.840 -0.274 0.000 0.745 278 L CB -0.830 41.068 42.059 -0.268 0.000 0.894 278 L HN 0.449 nan 8.230 nan 0.000 0.432 279 C N -1.265 117.898 119.300 -0.228 0.000 2.413 279 C HA -0.246 4.179 4.460 -0.058 0.000 0.276 279 C C 2.730 177.751 174.990 0.051 0.000 1.236 279 C CA 1.096 60.114 59.018 0.001 0.000 1.735 279 C CB -1.081 26.676 27.740 0.027 0.000 2.031 279 C HN 0.714 nan 8.230 nan 0.000 0.474 280 Y N 1.431 121.642 120.300 -0.148 0.000 2.097 280 Y HA -0.185 4.329 4.550 -0.060 0.000 0.282 280 Y C 2.489 178.345 175.900 -0.073 0.000 1.152 280 Y CA 2.504 60.526 58.100 -0.130 0.000 1.136 280 Y CB -0.699 37.602 38.460 -0.265 0.000 0.975 280 Y HN 0.476 nan 8.280 nan 0.000 0.498 281 E N -0.833 119.452 120.200 0.142 0.000 2.110 281 E HA -0.201 4.114 4.350 -0.058 0.000 0.193 281 E C 2.041 178.748 176.600 0.178 0.000 0.988 281 E CA 1.203 57.678 56.400 0.125 0.000 0.804 281 E CB -0.300 29.443 29.700 0.072 0.000 0.745 281 E HN 0.419 nan 8.360 nan 0.000 0.458 282 F N 0.723 120.757 119.950 0.141 0.000 2.091 282 F HA -0.194 4.296 4.527 -0.062 0.000 0.299 282 F C 2.179 178.057 175.800 0.130 0.000 1.103 282 F CA 1.083 59.205 58.000 0.203 0.000 1.228 282 F CB -0.715 38.532 39.000 0.412 0.000 0.984 282 F HN 0.091 nan 8.300 nan 0.000 0.477 283 L N -1.565 119.845 121.223 0.311 0.000 2.341 283 L HA -0.049 4.256 4.340 -0.058 0.000 0.214 283 L C 1.898 178.877 176.870 0.182 0.000 1.115 283 L CA 0.258 55.230 54.840 0.220 0.000 0.820 283 L CB -0.179 41.958 42.059 0.131 0.000 0.944 283 L HN -0.086 nan 8.230 nan 0.000 0.452 284 V N -1.471 118.478 119.914 0.059 0.000 3.048 284 V HA 0.318 4.403 4.120 -0.058 0.000 0.241 284 V C 1.603 177.759 176.094 0.104 0.000 1.129 284 V CA 0.914 63.274 62.300 0.101 0.000 1.128 284 V CB 0.421 32.113 31.823 -0.220 0.000 0.849 284 V HN 0.505 nan 8.190 nan 0.000 0.475 285 G N -0.004 108.838 108.800 0.070 0.000 2.175 285 G HA2 -0.194 3.732 3.960 -0.058 0.000 0.244 285 G HA3 -0.194 3.732 3.960 -0.058 0.000 0.244 285 G C -0.005 174.938 174.900 0.072 0.000 0.982 285 G CA 0.302 45.427 45.100 0.041 0.000 0.641 285 G HN 0.268 nan 8.290 nan 0.000 0.527 286 M N 0.704 120.370 119.600 0.111 0.000 2.501 286 M HA 0.466 4.911 4.480 -0.058 0.000 0.293 286 M C -2.678 173.695 176.300 0.123 0.000 1.192 286 M CA -2.622 52.740 55.300 0.103 0.000 0.886 286 M CB 1.913 34.570 32.600 0.094 0.000 1.710 286 M HN -0.045 nan 8.290 nan 0.000 0.457 287 P HA 0.251 nan 4.420 nan 0.000 0.274 287 P C -2.217 174.802 177.300 -0.469 0.000 1.231 287 P CA -0.886 62.088 63.100 -0.210 0.000 0.790 287 P CB 0.122 31.689 31.700 -0.221 0.000 0.951 288 P HA -0.032 nan 4.420 nan 0.000 0.223 288 P C 0.448 177.050 177.300 -1.164 0.000 1.151 288 P CA 1.394 63.446 63.100 -1.746 0.000 0.787 288 P CB -0.098 30.049 31.700 -2.588 0.000 0.788 289 F N -0.560 119.182 119.950 -0.347 0.000 2.708 289 F HA 0.230 4.721 4.527 -0.060 0.000 0.300 289 F C 0.658 176.376 175.800 -0.136 0.000 1.118 289 F CA -1.071 56.806 58.000 -0.204 0.000 1.307 289 F CB -0.318 38.597 39.000 -0.142 0.000 0.986 289 F HN -0.196 nan 8.300 nan 0.000 0.522 290 D N 2.349 122.719 120.400 -0.050 0.000 2.581 290 D HA 0.109 4.715 4.640 -0.058 0.000 0.238 290 D C 0.054 176.354 176.300 -0.001 0.000 1.145 290 D CA 0.757 54.744 54.000 -0.022 0.000 0.866 290 D CB 0.606 41.388 40.800 -0.031 0.000 1.151 290 D HN 0.255 nan 8.370 nan 0.000 0.500 291 S N 2.792 118.492 115.700 -0.001 0.000 2.570 291 S HA 0.558 4.993 4.470 -0.058 0.000 0.270 291 S C -2.184 172.415 174.600 -0.002 0.000 1.149 291 S CA -0.922 57.277 58.200 -0.001 0.000 0.837 291 S CB 1.957 65.154 63.200 -0.004 0.000 1.124 291 S HN 0.313 nan 8.310 nan 0.000 0.465 292 P HA 0.101 nan 4.420 nan 0.000 0.226 292 P C 0.386 177.696 177.300 0.017 0.000 1.153 292 P CA 0.542 63.648 63.100 0.010 0.000 0.777 292 P CB -0.150 31.555 31.700 0.008 0.000 0.794 293 S N -2.051 113.653 115.700 0.007 0.000 2.542 293 S HA 0.316 4.752 4.470 -0.058 0.000 0.293 293 S C 0.749 175.345 174.600 -0.007 0.000 1.089 293 S CA -0.552 57.660 58.200 0.019 0.000 0.961 293 S CB 1.242 64.445 63.200 0.005 0.000 1.062 293 S HN -0.154 nan 8.310 nan 0.000 0.483 294 H N 2.071 121.044 119.070 -0.162 0.000 2.357 294 H HA -0.108 4.411 4.556 -0.061 0.000 0.296 294 H C 2.516 177.565 175.328 -0.465 0.000 1.108 294 H CA 2.983 58.828 56.048 -0.338 0.000 1.273 294 H CB -0.419 29.163 29.762 -0.299 0.000 1.367 294 H HN 0.908 nan 8.280 nan 0.000 0.498 295 T N -1.704 112.787 114.554 -0.104 0.000 2.857 295 T HA -0.150 4.165 4.350 -0.058 0.000 0.266 295 T C 2.005 176.687 174.700 -0.030 0.000 1.048 295 T CA 1.488 63.559 62.100 -0.048 0.000 1.139 295 T CB -0.032 68.844 68.868 0.012 0.000 0.874 295 T HN 0.289 nan 8.240 nan 0.000 0.455 296 E N 1.284 121.461 120.200 -0.038 0.000 2.106 296 E HA -0.050 4.265 4.350 -0.058 0.000 0.192 296 E C 2.234 178.816 176.600 -0.029 0.000 0.984 296 E CA 1.649 58.035 56.400 -0.023 0.000 0.806 296 E CB -0.962 28.729 29.700 -0.014 0.000 0.750 296 E HN 0.580 nan 8.360 nan 0.000 0.458 297 T N 0.429 114.941 114.554 -0.071 0.000 2.674 297 T HA -0.140 4.175 4.350 -0.058 0.000 0.265 297 T C 1.363 176.053 174.700 -0.016 0.000 1.039 297 T CA 1.483 63.549 62.100 -0.057 0.000 1.150 297 T CB -0.527 68.265 68.868 -0.126 0.000 0.864 297 T HN 0.286 nan 8.240 nan 0.000 0.427 298 H N 1.018 120.033 119.070 -0.091 0.000 2.353 298 H HA -0.024 4.496 4.556 -0.059 0.000 0.298 298 H C 2.468 177.719 175.328 -0.129 0.000 1.103 298 H CA 1.375 57.354 56.048 -0.114 0.000 1.293 298 H CB -0.326 29.390 29.762 -0.076 0.000 1.372 298 H HN 0.208 nan 8.280 nan 0.000 0.501 299 R N 0.997 121.520 120.500 0.038 0.000 2.073 299 R HA -0.079 4.227 4.340 -0.058 0.000 0.234 299 R C 2.290 178.542 176.300 -0.081 0.000 1.134 299 R CA 1.120 57.207 56.100 -0.022 0.000 0.952 299 R CB 0.037 30.330 30.300 -0.012 0.000 0.850 299 R HN 0.280 nan 8.270 nan 0.000 0.433 300 R N 0.042 120.489 120.500 -0.088 0.000 2.096 300 R HA -0.065 4.240 4.340 -0.058 0.000 0.235 300 R C 2.376 178.408 176.300 -0.447 0.000 1.127 300 R CA 1.395 57.415 56.100 -0.134 0.000 0.968 300 R CB -0.268 30.044 30.300 0.020 0.000 0.861 300 R HN 0.296 nan 8.270 nan 0.000 0.440 301 I N 0.560 120.807 120.570 -0.538 0.000 2.142 301 I HA -0.251 3.885 4.170 -0.058 0.000 0.240 301 I C 2.397 178.269 176.117 -0.409 0.000 1.078 301 I CA 1.365 62.218 61.300 -0.746 0.000 1.343 301 I CB -0.396 37.354 38.000 -0.417 0.000 1.046 301 I HN 0.055 nan 8.210 nan 0.000 0.405 302 V N -1.552 118.216 119.914 -0.244 0.000 2.759 302 V HA -0.121 3.965 4.120 -0.058 0.000 0.256 302 V C 1.418 177.478 176.094 -0.057 0.000 1.080 302 V CA 1.859 64.102 62.300 -0.095 0.000 1.101 302 V CB -1.119 30.663 31.823 -0.070 0.000 0.698 302 V HN 0.374 nan 8.190 nan 0.000 0.477 303 N N -0.050 118.578 118.700 -0.121 0.000 2.336 303 N HA 0.238 4.943 4.740 -0.058 0.000 0.189 303 N C 0.285 175.750 175.510 -0.075 0.000 1.113 303 N CA 0.592 53.576 53.050 -0.111 0.000 0.858 303 N CB 0.488 38.920 38.487 -0.093 0.000 0.970 303 N HN 0.279 nan 8.380 nan 0.000 0.471 304 V N 1.413 121.277 119.914 -0.084 0.000 5.726 304 V HA -0.247 3.838 4.120 -0.058 0.000 0.260 304 V C -0.043 176.092 176.094 0.069 0.000 0.657 304 V CA 0.875 63.180 62.300 0.008 0.000 0.584 304 V CB -1.649 30.280 31.823 0.177 0.000 0.241 304 V HN 0.426 nan 8.190 nan 0.000 0.652 305 D N 1.588 122.020 120.400 0.053 0.000 2.671 305 D HA 0.279 4.884 4.640 -0.058 0.000 0.228 305 D C -0.009 176.380 176.300 0.149 0.000 1.102 305 D CA -0.348 53.704 54.000 0.086 0.000 1.044 305 D CB 0.227 41.053 40.800 0.043 0.000 1.113 305 D HN 0.435 nan 8.370 nan 0.000 0.480 306 L N 2.391 123.638 121.223 0.040 0.000 2.313 306 L HA 0.325 4.630 4.340 -0.058 0.000 0.282 306 L C -0.210 176.432 176.870 -0.379 0.000 1.092 306 L CA 0.119 54.791 54.840 -0.280 0.000 0.831 306 L CB 0.629 42.447 42.059 -0.403 0.000 1.159 306 L HN 0.059 nan 8.230 nan 0.000 0.442 307 K N 6.090 126.252 120.400 -0.396 0.000 2.572 307 K HA 0.334 4.619 4.320 -0.058 0.000 0.244 307 K C -1.126 175.359 176.600 -0.191 0.000 0.965 307 K CA -0.225 55.921 56.287 -0.235 0.000 0.943 307 K CB 0.791 33.227 32.500 -0.107 0.000 1.154 307 K HN 0.326 nan 8.250 nan 0.000 0.447 308 F N 3.712 123.652 119.950 -0.017 0.000 2.472 308 F HA 0.164 4.655 4.527 -0.059 0.000 0.364 308 F C -1.417 174.264 175.800 -0.199 0.000 1.090 308 F CA -1.799 56.141 58.000 -0.100 0.000 1.188 308 F CB 0.222 39.139 39.000 -0.137 0.000 1.105 308 F HN 0.265 nan 8.300 nan 0.000 0.536 309 P HA 0.025 nan 4.420 nan 0.000 0.267 309 P C -2.067 174.981 177.300 -0.419 0.000 1.200 309 P CA -0.927 61.964 63.100 -0.348 0.000 0.772 309 P CB 0.236 31.509 31.700 -0.713 0.000 0.855 310 P HA -0.117 nan 4.420 nan 0.000 0.222 310 P C 0.900 178.137 177.300 -0.105 0.000 1.147 310 P CA 1.020 64.051 63.100 -0.116 0.000 0.790 310 P CB -0.388 31.311 31.700 -0.001 0.000 0.780 311 F N -2.066 117.872 119.950 -0.020 0.000 2.661 311 F HA 0.151 4.643 4.527 -0.059 0.000 0.298 311 F C 0.672 176.447 175.800 -0.042 0.000 1.137 311 F CA -0.339 57.647 58.000 -0.024 0.000 1.454 311 F CB -1.252 37.738 39.000 -0.017 0.000 1.103 311 F HN -0.285 nan 8.300 nan 0.000 0.577 312 L N 2.473 123.482 121.223 -0.356 0.000 2.453 312 L HA 0.132 4.437 4.340 -0.058 0.000 0.272 312 L C 1.045 177.814 176.870 -0.167 0.000 1.182 312 L CA -0.490 54.195 54.840 -0.258 0.000 0.858 312 L CB 0.631 42.415 42.059 -0.457 0.000 1.120 312 L HN 0.358 nan 8.230 nan 0.000 0.474 313 S N 0.811 116.450 115.700 -0.102 0.000 2.584 313 S HA 0.030 4.465 4.470 -0.058 0.000 0.270 313 S C 0.651 175.132 174.600 -0.198 0.000 1.346 313 S CA -0.717 57.437 58.200 -0.077 0.000 1.018 313 S CB 1.114 64.347 63.200 0.055 0.000 0.899 313 S HN 0.594 nan 8.310 nan 0.000 0.542 314 D N 2.348 122.670 120.400 -0.130 0.000 2.149 314 D HA 0.003 4.608 4.640 -0.058 0.000 0.198 314 D C 2.118 178.312 176.300 -0.175 0.000 0.990 314 D CA 1.764 55.670 54.000 -0.155 0.000 0.839 314 D CB -1.005 39.753 40.800 -0.071 0.000 0.948 314 D HN 0.772 nan 8.370 nan 0.000 0.460 315 G N 0.436 109.182 108.800 -0.090 0.000 2.421 315 G HA2 -0.265 3.660 3.960 -0.058 0.000 0.216 315 G HA3 -0.265 3.660 3.960 -0.058 0.000 0.216 315 G C 1.749 176.328 174.900 -0.535 0.000 1.171 315 G CA 1.677 46.758 45.100 -0.032 0.000 0.775 315 G HN 0.433 nan 8.290 nan 0.000 0.543 316 S N 0.747 115.801 115.700 -1.076 0.000 2.368 316 S HA -0.076 4.359 4.470 -0.058 0.000 0.225 316 S C 2.132 176.221 174.600 -0.852 0.000 1.030 316 S CA 1.627 58.943 58.200 -1.473 0.000 0.999 316 S CB -0.328 62.148 63.200 -1.206 0.000 0.844 316 S HN 0.439 nan 8.310 nan 0.000 0.459 317 K N 1.020 120.978 120.400 -0.737 0.000 2.097 317 K HA -0.119 4.166 4.320 -0.058 0.000 0.206 317 K C 2.006 178.286 176.600 -0.532 0.000 1.049 317 K CA 1.585 57.322 56.287 -0.918 0.000 0.933 317 K CB -0.389 31.410 32.500 -1.167 0.000 0.717 317 K HN 0.509 nan 8.250 nan 0.000 0.442 318 D N 0.831 121.023 120.400 -0.346 0.000 2.097 318 D HA -0.182 4.423 4.640 -0.058 0.000 0.195 318 D C 1.824 178.041 176.300 -0.138 0.000 0.989 318 D CA 0.776 54.704 54.000 -0.121 0.000 0.827 318 D CB 0.057 40.901 40.800 0.073 0.000 0.966 318 D HN -0.006 nan 8.370 nan 0.000 0.456 319 L N 0.372 121.358 121.223 -0.396 0.000 2.017 319 L HA -0.057 4.248 4.340 -0.058 0.000 0.208 319 L C 2.092 178.814 176.870 -0.246 0.000 1.073 319 L CA 1.544 56.079 54.840 -0.509 0.000 0.745 319 L CB -0.621 40.999 42.059 -0.731 0.000 0.894 319 L HN 0.216 nan 8.230 nan 0.000 0.432 320 I N -0.934 119.494 120.570 -0.238 0.000 2.163 320 I HA -0.330 3.805 4.170 -0.058 0.000 0.243 320 I C 2.410 178.530 176.117 0.005 0.000 1.085 320 I CA 1.594 62.845 61.300 -0.082 0.000 1.347 320 I CB -0.576 37.459 38.000 0.058 0.000 1.044 320 I HN 0.210 nan 8.210 nan 0.000 0.408 321 S N 0.250 115.999 115.700 0.081 0.000 2.400 321 S HA -0.182 4.254 4.470 -0.058 0.000 0.232 321 S C 1.908 176.549 174.600 0.068 0.000 1.025 321 S CA 1.281 59.557 58.200 0.127 0.000 0.993 321 S CB -0.196 63.093 63.200 0.148 0.000 0.808 321 S HN 0.382 nan 8.310 nan 0.000 0.478 322 K N 0.359 120.781 120.400 0.037 0.000 2.296 322 K HA 0.163 4.448 4.320 -0.058 0.000 0.200 322 K C 1.643 178.279 176.600 0.060 0.000 1.048 322 K CA 0.522 56.846 56.287 0.063 0.000 0.966 322 K CB -0.037 32.511 32.500 0.081 0.000 0.754 322 K HN 0.302 nan 8.250 nan 0.000 0.466 323 L N 0.271 121.501 121.223 0.011 0.000 2.221 323 L HA 0.039 4.344 4.340 -0.058 0.000 0.202 323 L C 0.991 177.845 176.870 -0.027 0.000 1.074 323 L CA 0.345 55.187 54.840 0.003 0.000 0.795 323 L CB 0.112 42.142 42.059 -0.049 0.000 0.960 323 L HN 0.051 nan 8.230 nan 0.000 0.458 324 L N 1.929 123.068 121.223 -0.138 0.000 2.533 324 L HA 0.132 4.437 4.340 -0.058 0.000 0.239 324 L C -0.076 176.863 176.870 0.116 0.000 1.376 324 L CA -0.090 54.565 54.840 -0.308 0.000 1.240 324 L CB -0.607 41.153 42.059 -0.499 0.000 1.487 324 L HN 0.136 nan 8.230 nan 0.000 0.419 325 R N -0.285 120.385 120.500 0.284 0.000 2.346 325 R HA 0.079 4.384 4.340 -0.058 0.000 0.311 325 R C 0.597 177.115 176.300 0.363 0.000 0.983 325 R CA -0.589 55.693 56.100 0.302 0.000 0.880 325 R CB 1.262 31.699 30.300 0.228 0.000 1.100 325 R HN 0.182 nan 8.270 nan 0.000 0.453 326 Y N 2.834 123.204 120.300 0.117 0.000 2.114 326 Y HA -0.222 4.293 4.550 -0.058 0.000 0.282 326 Y C 0.597 176.374 175.900 -0.205 0.000 1.165 326 Y CA 1.804 59.830 58.100 -0.124 0.000 1.148 326 Y CB 0.154 38.429 38.460 -0.307 0.000 0.972 326 Y HN 0.441 nan 8.280 nan 0.000 0.504 327 H N 1.393 120.549 119.070 0.142 0.000 2.864 327 H HA 0.101 4.622 4.556 -0.058 0.000 0.281 327 H C -1.651 173.688 175.328 0.019 0.000 1.093 327 H CA -1.803 54.267 56.048 0.036 0.000 1.453 327 H CB 0.863 30.697 29.762 0.120 0.000 1.462 327 H HN 0.235 nan 8.280 nan 0.000 0.480 328 P HA -0.138 nan 4.420 nan 0.000 0.216 328 P C -1.268 176.092 177.300 0.101 0.000 1.154 328 P CA 1.282 64.418 63.100 0.060 0.000 0.865 328 P CB -0.629 31.074 31.700 0.005 0.000 0.789 329 P HA -0.084 nan 4.420 nan 0.000 0.230 329 P C 1.178 178.537 177.300 0.099 0.000 1.158 329 P CA 1.301 64.450 63.100 0.082 0.000 0.769 329 P CB -0.510 31.223 31.700 0.055 0.000 0.807 330 Q N -1.031 118.849 119.800 0.135 0.000 2.425 330 Q HA 0.083 4.388 4.340 -0.058 0.000 0.204 330 Q C 0.488 176.571 176.000 0.139 0.000 0.933 330 Q CA 0.020 55.905 55.803 0.136 0.000 0.939 330 Q CB 0.067 28.909 28.738 0.172 0.000 1.044 330 Q HN 0.348 nan 8.270 nan 0.000 0.513 331 R N 1.070 121.658 120.500 0.146 0.000 2.543 331 R HA 0.110 4.415 4.340 -0.058 0.000 0.277 331 R C -0.271 176.106 176.300 0.129 0.000 1.074 331 R CA -0.498 55.690 56.100 0.147 0.000 1.076 331 R CB 0.409 30.811 30.300 0.169 0.000 0.993 331 R HN 0.013 nan 8.270 nan 0.000 0.459 332 L N 5.450 126.745 121.223 0.121 0.000 2.584 332 L HA 0.061 4.366 4.340 -0.058 0.000 0.272 332 L C -2.132 174.816 176.870 0.129 0.000 1.195 332 L CA -1.035 53.877 54.840 0.121 0.000 0.920 332 L CB 0.038 42.169 42.059 0.119 0.000 1.173 332 L HN 0.467 nan 8.230 nan 0.000 0.489 333 P HA 0.034 nan 4.420 nan 0.000 0.270 333 P C 0.965 178.358 177.300 0.156 0.000 1.223 333 P CA -0.205 62.984 63.100 0.148 0.000 0.785 333 P CB 0.543 32.329 31.700 0.144 0.000 0.923 334 L N 0.833 122.162 121.223 0.177 0.000 2.042 334 L HA -0.244 4.062 4.340 -0.058 0.000 0.210 334 L C 2.213 179.180 176.870 0.163 0.000 1.076 334 L CA 1.917 56.858 54.840 0.169 0.000 0.749 334 L CB -0.755 41.413 42.059 0.181 0.000 0.893 334 L HN 0.443 nan 8.230 nan 0.000 0.432 335 K N -0.028 120.483 120.400 0.184 0.000 2.103 335 K HA -0.159 4.126 4.320 -0.058 0.000 0.207 335 K C 2.138 178.799 176.600 0.103 0.000 1.048 335 K CA 1.345 57.692 56.287 0.100 0.000 0.930 335 K CB -0.538 32.020 32.500 0.097 0.000 0.716 335 K HN 0.451 nan 8.250 nan 0.000 0.444 336 G N 0.784 109.659 108.800 0.126 0.000 2.422 336 G HA2 -0.204 3.721 3.960 -0.058 0.000 0.218 336 G HA3 -0.204 3.721 3.960 -0.058 0.000 0.218 336 G C 1.546 176.549 174.900 0.172 0.000 1.146 336 G CA 0.689 45.871 45.100 0.137 0.000 0.769 336 G HN 0.097 nan 8.290 nan 0.000 0.547 337 V N 1.149 121.159 119.914 0.159 0.000 2.295 337 V HA -0.211 3.874 4.120 -0.058 0.000 0.246 337 V C 2.892 179.093 176.094 0.179 0.000 1.049 337 V CA 2.062 64.463 62.300 0.168 0.000 1.024 337 V CB -0.480 31.424 31.823 0.135 0.000 0.648 337 V HN 0.361 nan 8.190 nan 0.000 0.447 338 M N -0.482 119.197 119.600 0.132 0.000 2.149 338 M HA -0.222 4.223 4.480 -0.058 0.000 0.261 338 M C 1.976 178.335 176.300 0.099 0.000 1.064 338 M CA 1.847 57.207 55.300 0.100 0.000 1.102 338 M CB -0.445 32.191 32.600 0.059 0.000 1.369 338 M HN 0.409 nan 8.290 nan 0.000 0.408 339 E N -1.314 118.951 120.200 0.109 0.000 2.474 339 E HA -0.018 4.298 4.350 -0.058 0.000 0.194 339 E C 0.542 177.209 176.600 0.112 0.000 1.041 339 E CA -0.195 56.258 56.400 0.087 0.000 0.874 339 E CB 0.057 29.797 29.700 0.068 0.000 0.914 339 E HN 0.379 nan 8.360 nan 0.000 0.498 340 H N 1.461 120.585 119.070 0.091 0.000 2.928 340 H HA -0.008 4.513 4.556 -0.057 0.000 0.338 340 H C -1.814 173.586 175.328 0.119 0.000 1.047 340 H CA -1.237 54.881 56.048 0.117 0.000 1.435 340 H CB 1.289 31.149 29.762 0.163 0.000 1.428 340 H HN -0.121 nan 8.280 nan 0.000 0.590 341 P HA -0.155 nan 4.420 nan 0.000 0.218 341 P C 1.391 178.790 177.300 0.165 0.000 1.148 341 P CA 1.253 64.330 63.100 -0.038 0.000 0.822 341 P CB -0.160 31.463 31.700 -0.128 0.000 0.784 342 W N 0.041 121.489 121.300 0.247 0.000 2.388 342 W HA -0.151 4.473 4.660 -0.060 0.000 0.294 342 W C 1.833 178.439 176.519 0.144 0.000 1.212 342 W CA 1.144 58.619 57.345 0.216 0.000 1.271 342 W CB -0.824 28.783 29.460 0.246 0.000 1.126 342 W HN -0.312 nan 8.180 nan 0.000 0.535 343 V N 1.618 121.685 119.914 0.254 0.000 2.295 343 V HA -0.314 3.771 4.120 -0.058 0.000 0.246 343 V C 2.597 178.624 176.094 -0.111 0.000 1.049 343 V CA 2.091 64.368 62.300 -0.039 0.000 1.024 343 V CB -0.926 30.992 31.823 0.158 0.000 0.648 343 V HN 0.031 nan 8.190 nan 0.000 0.447 344 K N 0.545 120.936 120.400 -0.014 0.000 2.063 344 K HA -0.115 4.170 4.320 -0.058 0.000 0.208 344 K C 2.233 178.775 176.600 -0.096 0.000 1.048 344 K CA 1.738 57.998 56.287 -0.044 0.000 0.928 344 K CB -0.818 31.675 32.500 -0.011 0.000 0.713 344 K HN 0.494 nan 8.250 nan 0.000 0.442 345 A N 1.393 124.146 122.820 -0.112 0.000 2.014 345 A HA -0.084 4.201 4.320 -0.058 0.000 0.218 345 A C 1.694 179.154 177.584 -0.206 0.000 1.163 345 A CA 1.260 53.221 52.037 -0.127 0.000 0.652 345 A CB -0.082 18.870 19.000 -0.079 0.000 0.808 345 A HN 0.299 nan 8.150 nan 0.000 0.449 346 N N -1.143 117.349 118.700 -0.347 0.000 2.317 346 N HA 0.040 4.745 4.740 -0.058 0.000 0.199 346 N C 0.380 175.671 175.510 -0.364 0.000 1.145 346 N CA 0.284 53.085 53.050 -0.415 0.000 0.882 346 N CB 0.284 38.340 38.487 -0.717 0.000 1.113 346 N HN 0.290 nan 8.380 nan 0.000 0.486 347 S N 1.331 116.831 115.700 -0.333 0.000 2.533 347 S HA 0.129 4.564 4.470 -0.058 0.000 0.282 347 S C 0.613 175.096 174.600 -0.196 0.000 1.304 347 S CA -0.049 57.998 58.200 -0.255 0.000 1.063 347 S CB 0.369 63.461 63.200 -0.181 0.000 0.881 347 S HN 0.119 nan 8.310 nan 0.000 0.493 348 R N 3.654 124.033 120.500 -0.202 0.000 3.135 348 R HA 0.173 4.478 4.340 -0.058 0.000 0.343 348 R C 0.051 176.263 176.300 -0.147 0.000 1.227 348 R CA -0.361 55.642 56.100 -0.163 0.000 1.227 348 R CB 0.274 30.469 30.300 -0.173 0.000 1.436 348 R HN 0.580 nan 8.270 nan 0.000 0.595 349 R N 1.402 121.829 120.500 -0.121 0.000 2.442 349 R HA 0.192 4.497 4.340 -0.058 0.000 0.291 349 R C -0.771 175.490 176.300 -0.065 0.000 1.069 349 R CA 0.136 56.182 56.100 -0.090 0.000 1.022 349 R CB 0.802 31.069 30.300 -0.055 0.000 0.976 349 R HN -0.078 nan 8.270 nan 0.000 0.443 350 V N 6.672 126.553 119.914 -0.055 0.000 2.540 350 V HA 0.319 4.404 4.120 -0.058 0.000 0.302 350 V C 0.143 176.227 176.094 -0.016 0.000 1.035 350 V CA -0.833 61.446 62.300 -0.035 0.000 0.873 350 V CB 1.870 33.670 31.823 -0.038 0.000 0.992 350 V HN 0.695 nan 8.190 nan 0.000 0.428 351 L N 6.469 127.685 121.223 -0.012 0.000 2.331 351 L HA 0.408 4.713 4.340 -0.058 0.000 0.278 351 L C -1.996 174.879 176.870 0.008 0.000 1.106 351 L CA -1.452 53.383 54.840 -0.009 0.000 0.824 351 L CB 1.236 43.284 42.059 -0.019 0.000 1.142 351 L HN 0.467 nan 8.230 nan 0.000 0.443 352 P HA 0.184 nan 4.420 nan 0.000 0.271 352 P C -2.437 174.888 177.300 0.041 0.000 1.218 352 P CA -1.019 62.108 63.100 0.045 0.000 0.780 352 P CB -0.272 31.463 31.700 0.059 0.000 0.901 353 P HA 0.032 nan 4.420 nan 0.000 0.264 353 P C -0.748 176.590 177.300 0.063 0.000 1.183 353 P CA 0.324 63.452 63.100 0.046 0.000 0.763 353 P CB 0.247 31.976 31.700 0.047 0.000 0.807 354 V N 3.597 123.545 119.914 0.056 0.000 2.667 354 V HA 0.240 4.325 4.120 -0.058 0.000 0.308 354 V C 0.251 176.407 176.094 0.103 0.000 1.048 354 V CA -0.872 61.480 62.300 0.086 0.000 0.928 354 V CB 1.176 33.038 31.823 0.065 0.000 1.004 354 V HN 0.477 nan 8.190 nan 0.000 0.444 355 Y N 0.000 120.316 120.300 0.027 0.000 2.660 355 Y HA 0.000 4.515 4.550 -0.058 0.000 0.201 355 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 355 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 355 Y HN 0.000 nan 8.280 nan 0.000 0.758