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 2q7y_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGCEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TCPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PXXXXGHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYW 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.360 175.510 -0.249 0.000 1.280 7 N CA 0.000 52.944 53.050 -0.176 0.000 0.885 7 N CB 0.000 38.395 38.487 -0.153 0.000 1.341 8 Y N 0.619 120.892 120.300 -0.045 0.000 2.323 8 Y HA 0.372 5.270 4.550 0.580 0.000 0.331 8 Y C 1.045 176.975 175.900 0.050 0.000 1.092 8 Y CA 0.006 58.121 58.100 0.025 0.000 1.150 8 Y CB 1.462 39.957 38.460 0.059 0.000 1.200 8 Y HN 0.095 nan 8.280 nan 0.000 0.472 9 T N 4.646 119.354 114.554 0.256 0.000 2.794 9 T HA 0.319 5.018 4.350 0.581 0.000 0.280 9 T C -1.280 173.670 174.700 0.417 0.000 0.987 9 T CA -0.525 61.750 62.100 0.290 0.000 0.993 9 T CB 0.416 69.410 68.868 0.210 0.000 0.939 9 T HN 0.370 nan 8.240 nan 0.000 0.449 10 F N 3.712 123.823 119.950 0.268 0.000 2.411 10 F HA 0.607 5.484 4.527 0.584 0.000 0.352 10 F C 0.035 176.005 175.800 0.284 0.000 1.123 10 F CA -1.022 57.138 58.000 0.267 0.000 1.044 10 F CB 0.690 39.811 39.000 0.200 0.000 1.135 10 F HN 0.370 nan 8.300 nan 0.000 0.461 11 R N 5.645 126.049 120.500 -0.161 0.000 2.502 11 R HA 0.484 5.172 4.340 0.581 0.000 0.300 11 R C -1.640 174.555 176.300 -0.175 0.000 0.984 11 R CA -0.697 55.414 56.100 0.018 0.000 0.882 11 R CB 1.446 31.886 30.300 0.234 0.000 1.180 11 R HN 0.637 nan 8.270 nan 0.000 0.444 12 C N 4.997 124.187 119.300 -0.183 0.000 2.255 12 C HA 0.476 5.284 4.460 0.581 0.000 0.326 12 C C 0.077 175.093 174.990 0.043 0.000 1.258 12 C CA -0.772 58.170 59.018 -0.127 0.000 1.676 12 C CB -0.278 27.371 27.740 -0.150 0.000 2.314 12 C HN 0.611 nan 8.230 nan 0.000 0.509 13 L N 3.917 125.200 121.223 0.100 0.000 2.305 13 L HA 0.534 5.222 4.340 0.581 0.000 0.284 13 L C -0.055 176.882 176.870 0.111 0.000 1.013 13 L CA -0.080 54.848 54.840 0.147 0.000 0.819 13 L CB 1.025 43.214 42.059 0.216 0.000 1.227 13 L HN 0.676 nan 8.230 nan 0.000 0.417 14 Q N 3.989 123.853 119.800 0.106 0.000 2.316 14 Q HA 0.626 5.315 4.340 0.581 0.000 0.264 14 Q C -1.373 174.677 176.000 0.083 0.000 0.987 14 Q CA -0.690 55.152 55.803 0.065 0.000 0.852 14 Q CB 2.012 30.770 28.738 0.032 0.000 1.287 14 Q HN 0.617 nan 8.270 nan 0.000 0.448 15 M N 2.210 121.845 119.600 0.058 0.000 2.134 15 M HA 0.370 5.198 4.480 0.581 0.000 0.310 15 M C -1.144 175.193 176.300 0.062 0.000 0.966 15 M CA -0.292 55.061 55.300 0.088 0.000 0.922 15 M CB 2.337 34.985 32.600 0.081 0.000 1.537 15 M HN 0.376 nan 8.290 nan 0.000 0.424 16 S N 1.323 117.112 115.700 0.148 0.000 2.502 16 S HA 0.666 5.484 4.470 0.581 0.000 0.304 16 S C -0.722 173.980 174.600 0.169 0.000 1.097 16 S CA -0.762 57.518 58.200 0.134 0.000 1.045 16 S CB 1.737 65.207 63.200 0.448 0.000 1.019 16 S HN 0.603 nan 8.310 nan 0.000 0.481 17 S N 2.496 118.179 115.700 -0.029 0.000 2.478 17 S HA 0.630 5.448 4.470 0.581 0.000 0.312 17 S C -1.249 173.334 174.600 -0.029 0.000 1.094 17 S CA -0.558 57.722 58.200 0.134 0.000 1.081 17 S CB 0.363 63.702 63.200 0.233 0.000 1.007 17 S HN 0.539 nan 8.310 nan 0.000 0.475 18 F N 1.689 121.803 119.950 0.274 0.000 2.366 18 F HA 0.506 5.174 4.527 0.236 0.000 0.366 18 F C 0.937 176.870 175.800 0.221 0.000 1.096 18 F CA -0.912 57.248 58.000 0.267 0.000 1.060 18 F CB 1.030 40.252 39.000 0.370 0.000 1.282 18 F HN 0.731 nan 8.300 nan 0.000 0.450 19 A N 2.960 125.949 122.820 0.282 0.000 1.935 19 A HA 0.148 4.817 4.320 0.581 0.000 0.214 19 A C 0.590 178.069 177.584 -0.175 0.000 1.178 19 A CA 1.379 53.434 52.037 0.030 0.000 0.640 19 A CB -0.338 18.526 19.000 -0.227 0.000 0.825 19 A HN 0.792 nan 8.150 nan 0.000 0.447 20 N N -3.090 115.336 118.700 -0.458 0.000 3.387 20 N HA 0.180 5.269 4.740 0.581 0.000 0.294 20 N C 0.142 175.143 175.510 -0.848 0.000 1.519 20 N CA -0.230 52.340 53.050 -0.799 0.000 0.875 20 N CB -0.024 38.314 38.487 -0.250 0.000 1.657 20 N HN 0.069 nan 8.380 nan 0.000 0.527 21 R N -0.816 119.415 120.500 -0.448 0.000 2.148 21 R HA 0.033 4.722 4.340 0.581 0.000 0.227 21 R C 0.733 177.008 176.300 -0.042 0.000 1.103 21 R CA 1.684 57.710 56.100 -0.123 0.000 0.983 21 R CB -0.512 29.824 30.300 0.059 0.000 0.874 21 R HN 0.618 nan 8.270 nan 0.000 0.451 22 S N -1.510 114.174 115.700 -0.027 0.000 2.577 22 S HA 0.078 4.896 4.470 0.581 0.000 0.219 22 S C -0.355 174.294 174.600 0.083 0.000 0.962 22 S CA -0.898 57.316 58.200 0.023 0.000 0.921 22 S CB -0.135 63.083 63.200 0.030 0.000 0.789 22 S HN 0.511 nan 8.310 nan 0.000 0.497 23 W N 2.103 123.316 121.300 -0.145 0.000 2.934 23 W HA 0.595 5.526 4.660 0.452 0.000 0.333 23 W C -1.011 175.401 176.519 -0.178 0.000 1.035 23 W CA -0.233 57.027 57.345 -0.142 0.000 1.256 23 W CB 1.537 30.920 29.460 -0.128 0.000 1.306 23 W HN 0.228 nan 8.180 nan 0.000 0.430 24 S N 4.998 120.423 115.700 -0.458 0.000 2.570 24 S HA 0.860 5.679 4.470 0.581 0.000 0.270 24 S C -1.222 172.842 174.600 -0.893 0.000 1.149 24 S CA -1.219 56.614 58.200 -0.612 0.000 0.837 24 S CB 2.280 65.067 63.200 -0.688 0.000 1.124 24 S HN 0.713 nan 8.310 nan 0.000 0.465 25 R N 0.071 120.102 120.500 -0.782 0.000 2.668 25 R HA 0.787 5.476 4.340 0.581 0.000 0.272 25 R C -1.676 174.375 176.300 -0.415 0.000 1.019 25 R CA -0.781 54.960 56.100 -0.599 0.000 0.894 25 R CB 1.633 31.578 30.300 -0.592 0.000 1.228 25 R HN 0.542 nan 8.270 nan 0.000 0.460 26 T N 1.566 115.906 114.554 -0.358 0.000 2.840 26 T HA 0.386 5.084 4.350 0.581 0.000 0.287 26 T C -1.402 173.115 174.700 -0.305 0.000 0.991 26 T CA -0.687 61.245 62.100 -0.280 0.000 0.964 26 T CB 1.187 69.886 68.868 -0.282 0.000 0.954 26 T HN 0.503 nan 8.240 nan 0.000 0.438 27 D N 1.690 121.976 120.400 -0.191 0.000 2.575 27 D HA 0.598 5.586 4.640 0.581 0.000 0.236 27 D C -0.732 175.526 176.300 -0.070 0.000 1.075 27 D CA -0.527 53.380 54.000 -0.155 0.000 0.860 27 D CB 2.450 43.200 40.800 -0.083 0.000 1.475 27 D HN 0.337 nan 8.370 nan 0.000 0.474 28 S N 0.228 115.917 115.700 -0.019 0.000 2.548 28 S HA 0.687 5.506 4.470 0.581 0.000 0.286 28 S C -0.460 174.179 174.600 0.065 0.000 1.098 28 S CA -0.755 57.476 58.200 0.050 0.000 0.930 28 S CB 2.177 65.436 63.200 0.099 0.000 1.070 28 S HN 0.381 nan 8.310 nan 0.000 0.480 29 V N -0.364 119.581 119.914 0.052 0.000 2.876 29 V HA 0.936 5.404 4.120 0.581 0.000 0.312 29 V C -1.062 174.986 176.094 -0.077 0.000 1.085 29 V CA -0.751 61.530 62.300 -0.032 0.000 0.945 29 V CB 1.571 33.379 31.823 -0.025 0.000 1.017 29 V HN 0.569 nan 8.190 nan 0.000 0.428 30 V N 2.434 122.219 119.914 -0.216 0.000 2.656 30 V HA 0.626 5.095 4.120 0.581 0.000 0.307 30 V C -1.222 174.673 176.094 -0.332 0.000 1.051 30 V CA -0.337 61.855 62.300 -0.181 0.000 0.893 30 V CB 1.947 33.744 31.823 -0.044 0.000 0.999 30 V HN 1.008 nan 8.190 nan 0.000 0.426 31 W N 4.201 125.473 121.300 -0.046 0.000 2.819 31 W HA 0.743 5.748 4.660 0.575 0.000 0.337 31 W C -0.838 175.769 176.519 0.146 0.000 1.077 31 W CA -0.647 56.740 57.345 0.071 0.000 1.226 31 W CB 1.917 31.427 29.460 0.083 0.000 1.419 31 W HN 0.379 nan 8.180 nan 0.000 0.502 32 L N 4.151 125.690 121.223 0.526 0.000 2.318 32 L HA 0.777 5.466 4.340 0.581 0.000 0.277 32 L C 0.587 177.788 176.870 0.551 0.000 1.008 32 L CA 0.632 55.802 54.840 0.549 0.000 0.846 32 L CB 0.319 42.688 42.059 0.515 0.000 1.220 32 L HN 0.781 nan 8.230 nan 0.000 0.423 33 G N 4.550 113.663 108.800 0.522 0.000 2.583 33 G HA2 -0.390 3.918 3.960 0.581 0.000 0.292 33 G HA3 -0.390 3.918 3.960 0.581 0.000 0.292 33 G C 0.308 175.456 174.900 0.414 0.000 1.203 33 G CA 0.562 45.930 45.100 0.446 0.000 0.987 33 G HN 0.960 nan 8.290 nan 0.000 0.554 34 D N 0.654 121.321 120.400 0.445 0.000 2.328 34 D HA 0.276 5.265 4.640 0.581 0.000 0.221 34 D C 0.981 177.679 176.300 0.663 0.000 1.072 34 D CA 0.083 54.369 54.000 0.476 0.000 0.850 34 D CB -0.126 41.000 40.800 0.544 0.000 0.922 34 D HN 0.537 nan 8.370 nan 0.000 0.516 35 L N 0.854 122.469 121.223 0.654 0.000 2.282 35 L HA 0.310 4.999 4.340 0.581 0.000 0.288 35 L C 0.375 177.435 176.870 0.316 0.000 1.033 35 L CA -0.900 54.229 54.840 0.482 0.000 0.807 35 L CB 1.897 44.180 42.059 0.373 0.000 1.209 35 L HN -0.030 nan 8.230 nan 0.000 0.423 36 Q N 1.232 120.942 119.800 -0.149 0.000 2.297 36 Q HA 0.063 4.751 4.340 0.581 0.000 0.267 36 Q C 0.618 176.368 176.000 -0.417 0.000 1.006 36 Q CA 0.174 55.564 55.803 -0.688 0.000 0.896 36 Q CB 1.043 29.205 28.738 -0.960 0.000 1.186 36 Q HN 0.815 nan 8.270 nan 0.000 0.392 37 T N -0.101 114.236 114.554 -0.362 0.000 2.978 37 T HA 0.190 4.888 4.350 0.581 0.000 0.248 37 T C -0.116 174.197 174.700 -0.646 0.000 1.018 37 T CA 0.115 61.931 62.100 -0.472 0.000 1.026 37 T CB 0.189 68.937 68.868 -0.200 0.000 1.032 37 T HN 0.672 nan 8.240 nan 0.000 0.485 38 H N 0.705 119.670 119.070 -0.174 0.000 2.985 38 H HA 0.770 5.675 4.556 0.580 0.000 0.360 38 H C -0.655 174.612 175.328 -0.102 0.000 1.221 38 H CA -1.171 54.845 56.048 -0.053 0.000 1.121 38 H CB 1.536 31.341 29.762 0.071 0.000 1.854 38 H HN 0.348 nan 8.280 nan 0.000 0.551 39 R N 0.634 121.197 120.500 0.106 0.000 2.740 39 R HA 0.528 5.216 4.340 0.581 0.000 0.273 39 R C -1.926 174.504 176.300 0.217 0.000 0.998 39 R CA -1.040 55.110 56.100 0.083 0.000 0.900 39 R CB 2.091 32.398 30.300 0.013 0.000 1.223 39 R HN 0.584 nan 8.270 nan 0.000 0.466 40 W N 2.681 123.965 121.300 -0.027 0.000 2.664 40 W HA 0.358 5.379 4.660 0.601 0.000 0.314 40 W C -1.120 175.377 176.519 -0.037 0.000 1.010 40 W CA -0.892 56.436 57.345 -0.029 0.000 1.306 40 W CB 1.738 31.172 29.460 -0.042 0.000 1.254 40 W HN 0.713 nan 8.180 nan 0.000 0.404 41 S N 3.409 119.169 115.700 0.101 0.000 2.580 41 S HA 0.061 4.879 4.470 0.581 0.000 0.274 41 S C 1.262 175.700 174.600 -0.271 0.000 1.329 41 S CA 0.229 58.382 58.200 -0.078 0.000 1.036 41 S CB 0.955 64.147 63.200 -0.014 0.000 0.919 41 S HN 0.575 nan 8.310 nan 0.000 0.515 42 N N 2.576 121.091 118.700 -0.307 0.000 2.184 42 N HA -0.159 4.929 4.740 0.581 0.000 0.190 42 N C 0.856 176.220 175.510 -0.244 0.000 1.011 42 N CA 2.173 55.008 53.050 -0.359 0.000 0.867 42 N CB -0.109 38.182 38.487 -0.326 0.000 0.993 42 N HN 0.638 nan 8.380 nan 0.000 0.433 43 D N -0.882 119.430 120.400 -0.147 0.000 2.264 43 D HA -0.016 4.972 4.640 0.581 0.000 0.208 43 D C 0.103 176.392 176.300 -0.018 0.000 0.966 43 D CA 0.624 54.575 54.000 -0.080 0.000 0.864 43 D CB -0.115 40.655 40.800 -0.050 0.000 0.933 43 D HN 0.171 nan 8.370 nan 0.000 0.499 44 S N -0.073 115.648 115.700 0.036 0.000 2.578 44 S HA 0.491 5.309 4.470 0.581 0.000 0.283 44 S C 1.105 175.868 174.600 0.270 0.000 1.195 44 S CA -0.485 57.807 58.200 0.153 0.000 1.050 44 S CB 2.103 65.457 63.200 0.257 0.000 1.012 44 S HN 0.154 nan 8.310 nan 0.000 0.511 45 A N 2.090 125.038 122.820 0.213 0.000 1.968 45 A HA 0.132 4.801 4.320 0.581 0.000 0.217 45 A C 1.281 179.040 177.584 0.291 0.000 1.169 45 A CA 1.212 53.391 52.037 0.237 0.000 0.638 45 A CB -0.525 18.541 19.000 0.111 0.000 0.812 45 A HN 0.829 nan 8.150 nan 0.000 0.446 46 T N -3.079 111.562 114.554 0.145 0.000 2.916 46 T HA 0.661 5.360 4.350 0.581 0.000 0.292 46 T C -0.249 174.215 174.700 -0.393 0.000 1.055 46 T CA -0.769 61.218 62.100 -0.187 0.000 1.009 46 T CB 1.103 69.891 68.868 -0.133 0.000 1.118 46 T HN 0.137 nan 8.240 nan 0.000 0.497 47 I N 2.244 122.371 120.570 -0.738 0.000 2.710 47 I HA 0.187 4.705 4.170 0.581 0.000 0.286 47 I C 0.673 176.723 176.117 -0.111 0.000 1.181 47 I CA 0.042 61.061 61.300 -0.468 0.000 1.430 47 I CB 0.726 38.535 38.000 -0.319 0.000 1.367 47 I HN 0.623 nan 8.210 nan 0.000 0.577 48 S N 5.726 121.428 115.700 0.003 0.000 2.525 48 S HA 0.516 5.335 4.470 0.581 0.000 0.290 48 S C -0.392 174.237 174.600 0.048 0.000 1.152 48 S CA -0.590 57.580 58.200 -0.049 0.000 1.072 48 S CB 0.773 63.964 63.200 -0.016 0.000 1.027 48 S HN 0.182 nan 8.310 nan 0.000 0.500 49 F N 2.204 122.071 119.950 -0.137 0.000 2.412 49 F HA 0.253 5.128 4.527 0.580 0.000 0.348 49 F C 1.936 177.540 175.800 -0.327 0.000 1.102 49 F CA -1.165 56.637 58.000 -0.329 0.000 1.196 49 F CB 0.445 39.223 39.000 -0.370 0.000 1.144 49 F HN 0.647 nan 8.300 nan 0.000 0.541 50 T N -1.272 113.132 114.554 -0.250 0.000 3.054 50 T HA 0.262 4.960 4.350 0.581 0.000 0.255 50 T C 0.387 174.846 174.700 -0.402 0.000 1.035 50 T CA -0.146 61.787 62.100 -0.279 0.000 0.941 50 T CB 0.092 68.791 68.868 -0.282 0.000 1.026 50 T HN 0.189 nan 8.240 nan 0.000 0.533 51 K N 1.222 121.268 120.400 -0.591 0.000 2.477 51 K HA 0.439 5.108 4.320 0.581 0.000 0.255 51 K C -2.532 173.668 176.600 -0.668 0.000 0.952 51 K CA -2.413 53.381 56.287 -0.822 0.000 0.826 51 K CB 1.992 33.444 32.500 -1.748 0.000 1.331 51 K HN -0.301 nan 8.250 nan 0.000 0.437 52 P HA -0.081 nan 4.420 nan 0.000 0.220 52 P C 0.580 177.723 177.300 -0.263 0.000 1.148 52 P CA 1.167 64.128 63.100 -0.232 0.000 0.803 52 P CB 0.094 31.766 31.700 -0.047 0.000 0.782 53 W N -2.412 118.713 121.300 -0.291 0.000 3.239 53 W HA 0.417 5.426 4.660 0.582 0.000 0.368 53 W C 0.483 176.710 176.519 -0.486 0.000 1.154 53 W CA -0.245 56.900 57.345 -0.333 0.000 1.860 53 W CB -1.347 27.964 29.460 -0.248 0.000 1.094 53 W HN -0.170 nan 8.180 nan 0.000 0.643 54 S N 1.235 116.400 115.700 -0.893 0.000 2.469 54 S HA -0.242 4.576 4.470 0.581 0.000 0.238 54 S C 1.736 175.753 174.600 -0.972 0.000 0.998 54 S CA 1.398 58.958 58.200 -1.067 0.000 0.957 54 S CB -0.203 62.141 63.200 -1.426 0.000 0.764 54 S HN 0.393 nan 8.310 nan 0.000 0.514 55 Q N 0.570 119.667 119.800 -1.171 0.000 2.472 55 Q HA 0.169 4.858 4.340 0.581 0.000 0.208 55 Q C 1.326 177.248 176.000 -0.129 0.000 0.958 55 Q CA 0.456 55.830 55.803 -0.715 0.000 0.932 55 Q CB -0.227 28.173 28.738 -0.563 0.000 1.007 55 Q HN 0.512 nan 8.270 nan 0.000 0.508 56 G N 1.378 110.061 108.800 -0.195 0.000 2.596 56 G HA2 -0.343 3.965 3.960 0.581 0.000 0.295 56 G HA3 -0.343 3.965 3.960 0.581 0.000 0.295 56 G C 0.181 175.033 174.900 -0.080 0.000 1.240 56 G CA 0.353 45.338 45.100 -0.190 0.000 0.985 56 G HN 0.327 nan 8.290 nan 0.000 0.555 57 K N 0.409 120.782 120.400 -0.044 0.000 2.410 57 K HA 0.301 4.969 4.320 0.581 0.000 0.200 57 K C 0.999 177.642 176.600 0.072 0.000 1.023 57 K CA -0.103 56.184 56.287 0.001 0.000 1.149 57 K CB 0.031 32.517 32.500 -0.024 0.000 0.859 57 K HN 0.427 nan 8.250 nan 0.000 0.514 58 L N 2.390 123.705 121.223 0.153 0.000 2.416 58 L HA 0.039 4.727 4.340 0.581 0.000 0.272 58 L C 1.097 178.064 176.870 0.162 0.000 1.161 58 L CA -0.179 54.782 54.840 0.202 0.000 0.845 58 L CB 0.521 42.787 42.059 0.346 0.000 1.119 58 L HN 0.074 nan 8.230 nan 0.000 0.464 59 S N 1.625 117.408 115.700 0.139 0.000 2.600 59 S HA 0.089 4.908 4.470 0.581 0.000 0.265 59 S C 0.984 175.686 174.600 0.170 0.000 1.325 59 S CA -0.698 57.574 58.200 0.120 0.000 1.002 59 S CB 0.772 64.023 63.200 0.086 0.000 0.921 59 S HN 0.608 nan 8.310 nan 0.000 0.554 60 N N 1.008 119.796 118.700 0.145 0.000 2.137 60 N HA -0.181 4.907 4.740 0.581 0.000 0.190 60 N C 1.732 177.352 175.510 0.184 0.000 1.017 60 N CA 1.676 54.834 53.050 0.180 0.000 0.859 60 N CB -0.615 37.945 38.487 0.122 0.000 1.002 60 N HN 0.844 nan 8.380 nan 0.000 0.428 61 Q N 0.689 120.562 119.800 0.120 0.000 2.046 61 Q HA -0.112 4.577 4.340 0.581 0.000 0.200 61 Q C 1.679 177.727 176.000 0.079 0.000 0.975 61 Q CA 1.146 56.997 55.803 0.079 0.000 0.836 61 Q CB 0.063 28.830 28.738 0.047 0.000 0.896 61 Q HN 0.474 nan 8.270 nan 0.000 0.428 62 Q N -0.477 119.389 119.800 0.109 0.000 2.119 62 Q HA -0.173 4.516 4.340 0.581 0.000 0.201 62 Q C 1.812 177.889 176.000 0.128 0.000 0.972 62 Q CA 1.300 57.161 55.803 0.097 0.000 0.847 62 Q CB -0.371 28.439 28.738 0.119 0.000 0.903 62 Q HN 0.559 nan 8.270 nan 0.000 0.433 63 W N 1.990 123.319 121.300 0.048 0.000 2.358 63 W HA -0.176 4.832 4.660 0.580 0.000 0.303 63 W C 1.302 177.839 176.519 0.031 0.000 1.208 63 W CA 1.183 58.564 57.345 0.060 0.000 1.274 63 W CB 0.171 29.720 29.460 0.147 0.000 1.138 63 W HN 0.145 nan 8.180 nan 0.000 0.515 64 E N 0.802 120.993 120.200 -0.016 0.000 2.077 64 E HA -0.214 4.485 4.350 0.581 0.000 0.193 64 E C 1.931 178.432 176.600 -0.166 0.000 0.989 64 E CA 1.488 57.816 56.400 -0.120 0.000 0.800 64 E CB -0.412 29.287 29.700 -0.001 0.000 0.746 64 E HN 0.407 nan 8.360 nan 0.000 0.452 65 K N 0.406 120.737 120.400 -0.115 0.000 2.026 65 K HA -0.128 4.540 4.320 0.581 0.000 0.208 65 K C 2.257 178.767 176.600 -0.150 0.000 1.048 65 K CA 0.697 56.925 56.287 -0.099 0.000 0.929 65 K CB -0.221 32.237 32.500 -0.070 0.000 0.713 65 K HN -0.024 nan 8.250 nan 0.000 0.439 66 L N 1.629 122.706 121.223 -0.243 0.000 2.046 66 L HA -0.217 4.471 4.340 0.581 0.000 0.208 66 L C 2.477 179.143 176.870 -0.340 0.000 1.077 66 L CA 1.690 56.345 54.840 -0.309 0.000 0.747 66 L CB -0.299 41.553 42.059 -0.344 0.000 0.896 66 L HN 0.206 nan 8.230 nan 0.000 0.432 67 Q N -1.633 117.830 119.800 -0.561 0.000 2.079 67 Q HA -0.272 4.417 4.340 0.581 0.000 0.200 67 Q C 2.305 178.163 176.000 -0.236 0.000 0.974 67 Q CA 1.557 57.050 55.803 -0.518 0.000 0.840 67 Q CB -0.270 28.046 28.738 -0.704 0.000 0.898 67 Q HN 0.667 nan 8.270 nan 0.000 0.430 68 H N 0.183 119.112 119.070 -0.236 0.000 2.352 68 H HA -0.170 4.736 4.556 0.584 0.000 0.299 68 H C 2.021 177.294 175.328 -0.092 0.000 1.097 68 H CA 1.739 57.710 56.048 -0.128 0.000 1.311 68 H CB -0.102 29.596 29.762 -0.106 0.000 1.377 68 H HN 0.349 nan 8.280 nan 0.000 0.504 69 M N -0.172 119.332 119.600 -0.160 0.000 2.117 69 M HA -0.190 4.638 4.480 0.581 0.000 0.262 69 M C 1.748 177.908 176.300 -0.233 0.000 1.065 69 M CA 1.661 56.810 55.300 -0.251 0.000 1.114 69 M CB -0.276 32.101 32.600 -0.371 0.000 1.361 69 M HN 0.131 nan 8.290 nan 0.000 0.408 70 F N 0.877 120.770 119.950 -0.095 0.000 2.186 70 F HA -0.174 4.699 4.527 0.577 0.000 0.299 70 F C 2.513 178.484 175.800 0.286 0.000 1.090 70 F CA 1.457 59.512 58.000 0.091 0.000 1.307 70 F CB -0.746 38.192 39.000 -0.104 0.000 1.019 70 F HN 0.271 nan 8.300 nan 0.000 0.489 71 Q N -0.267 119.666 119.800 0.221 0.000 2.050 71 Q HA -0.166 4.522 4.340 0.581 0.000 0.202 71 Q C 2.404 178.475 176.000 0.118 0.000 0.980 71 Q CA 1.869 57.822 55.803 0.249 0.000 0.840 71 Q CB -0.533 28.229 28.738 0.039 0.000 0.898 71 Q HN 0.249 nan 8.270 nan 0.000 0.424 72 V N 0.239 120.110 119.914 -0.071 0.000 2.295 72 V HA -0.285 4.184 4.120 0.581 0.000 0.246 72 V C 1.981 178.123 176.094 0.080 0.000 1.049 72 V CA 1.986 64.252 62.300 -0.057 0.000 1.024 72 V CB -0.749 30.978 31.823 -0.160 0.000 0.648 72 V HN 0.415 nan 8.190 nan 0.000 0.447 73 Y N 1.544 121.867 120.300 0.038 0.000 2.165 73 Y HA -0.297 4.605 4.550 0.586 0.000 0.286 73 Y C 2.740 178.754 175.900 0.189 0.000 1.155 73 Y CA 2.321 60.489 58.100 0.114 0.000 1.164 73 Y CB -0.410 38.116 38.460 0.110 0.000 0.978 73 Y HN 0.108 nan 8.280 nan 0.000 0.513 74 R N -0.238 120.226 120.500 -0.060 0.000 2.073 74 R HA -0.137 4.552 4.340 0.581 0.000 0.234 74 R C 2.042 178.260 176.300 -0.137 0.000 1.134 74 R CA 2.031 57.992 56.100 -0.233 0.000 0.952 74 R CB -0.545 29.646 30.300 -0.181 0.000 0.850 74 R HN 0.355 nan 8.270 nan 0.000 0.433 75 V N 0.302 120.185 119.914 -0.051 0.000 2.343 75 V HA -0.211 4.258 4.120 0.581 0.000 0.247 75 V C 2.287 178.375 176.094 -0.010 0.000 1.051 75 V CA 2.070 64.354 62.300 -0.026 0.000 1.036 75 V CB -0.338 31.480 31.823 -0.008 0.000 0.654 75 V HN 0.365 nan 8.190 nan 0.000 0.451 76 S N -0.309 115.388 115.700 -0.005 0.000 2.356 76 S HA -0.181 4.638 4.470 0.581 0.000 0.223 76 S C 1.785 176.394 174.600 0.015 0.000 1.032 76 S CA 1.834 60.047 58.200 0.021 0.000 1.005 76 S CB -0.493 62.751 63.200 0.072 0.000 0.867 76 S HN 0.606 nan 8.310 nan 0.000 0.449 77 F N 2.573 122.401 119.950 -0.204 0.000 2.091 77 F HA -0.240 4.618 4.527 0.552 0.000 0.299 77 F C 2.429 178.223 175.800 -0.011 0.000 1.103 77 F CA 1.900 59.794 58.000 -0.176 0.000 1.228 77 F CB -0.933 37.777 39.000 -0.482 0.000 0.984 77 F HN 0.117 nan 8.300 nan 0.000 0.477 78 T N 0.881 115.473 114.554 0.063 0.000 2.684 78 T HA -0.220 4.478 4.350 0.581 0.000 0.267 78 T C 1.984 176.712 174.700 0.046 0.000 1.036 78 T CA 1.911 64.091 62.100 0.134 0.000 1.148 78 T CB -0.326 68.603 68.868 0.102 0.000 0.863 78 T HN 0.308 nan 8.240 nan 0.000 0.436 79 R N 0.795 121.291 120.500 -0.006 0.000 2.092 79 R HA -0.059 4.630 4.340 0.581 0.000 0.231 79 R C 2.235 178.491 176.300 -0.073 0.000 1.119 79 R CA 1.356 57.446 56.100 -0.017 0.000 0.970 79 R CB -0.310 29.985 30.300 -0.007 0.000 0.864 79 R HN 0.352 nan 8.270 nan 0.000 0.440 80 D N 0.782 121.108 120.400 -0.125 0.000 2.104 80 D HA -0.143 4.846 4.640 0.581 0.000 0.194 80 D C 1.881 178.030 176.300 -0.251 0.000 0.994 80 D CA 1.029 54.929 54.000 -0.166 0.000 0.830 80 D CB -0.100 40.595 40.800 -0.175 0.000 0.959 80 D HN 0.059 nan 8.370 nan 0.000 0.452 81 I N 0.840 121.161 120.570 -0.416 0.000 2.226 81 I HA -0.209 4.310 4.170 0.581 0.000 0.245 81 I C 2.291 178.187 176.117 -0.368 0.000 1.100 81 I CA 1.110 62.092 61.300 -0.530 0.000 1.374 81 I CB -1.156 36.230 38.000 -1.022 0.000 1.057 81 I HN 0.120 nan 8.210 nan 0.000 0.413 82 Q N 0.216 119.890 119.800 -0.210 0.000 2.135 82 Q HA -0.271 4.418 4.340 0.581 0.000 0.204 82 Q C 2.154 178.116 176.000 -0.063 0.000 0.981 82 Q CA 1.994 57.775 55.803 -0.036 0.000 0.856 82 Q CB -0.107 28.674 28.738 0.072 0.000 0.902 82 Q HN 0.407 nan 8.270 nan 0.000 0.425 83 E N 0.735 120.883 120.200 -0.086 0.000 2.072 83 E HA -0.117 4.581 4.350 0.581 0.000 0.190 83 E C 1.729 178.270 176.600 -0.097 0.000 0.982 83 E CA 0.896 57.252 56.400 -0.073 0.000 0.803 83 E CB -0.199 29.463 29.700 -0.062 0.000 0.755 83 E HN 0.309 nan 8.360 nan 0.000 0.453 84 L N -0.240 120.903 121.223 -0.134 0.000 2.042 84 L HA -0.173 4.516 4.340 0.581 0.000 0.210 84 L C 2.435 179.214 176.870 -0.151 0.000 1.076 84 L CA 1.095 55.859 54.840 -0.127 0.000 0.749 84 L CB -0.607 41.370 42.059 -0.136 0.000 0.893 84 L HN 0.100 nan 8.230 nan 0.000 0.432 85 V N -0.035 119.752 119.914 -0.212 0.000 2.261 85 V HA -0.307 4.162 4.120 0.581 0.000 0.246 85 V C 2.496 178.468 176.094 -0.203 0.000 1.047 85 V CA 1.842 63.974 62.300 -0.280 0.000 1.015 85 V CB -0.594 30.966 31.823 -0.439 0.000 0.642 85 V HN 0.400 nan 8.190 nan 0.000 0.446 86 K N -0.566 119.757 120.400 -0.129 0.000 2.074 86 K HA -0.257 4.412 4.320 0.581 0.000 0.209 86 K C 2.223 178.775 176.600 -0.080 0.000 1.048 86 K CA 2.229 58.469 56.287 -0.080 0.000 0.926 86 K CB -0.301 32.174 32.500 -0.042 0.000 0.713 86 K HN 0.426 nan 8.250 nan 0.000 0.444 87 M N -0.153 119.399 119.600 -0.080 0.000 2.099 87 M HA -0.155 4.674 4.480 0.581 0.000 0.262 87 M C 1.673 177.929 176.300 -0.074 0.000 1.067 87 M CA 1.477 56.739 55.300 -0.063 0.000 1.124 87 M CB 0.173 32.742 32.600 -0.051 0.000 1.353 87 M HN 0.098 nan 8.290 nan 0.000 0.410 88 M N -0.516 119.018 119.600 -0.111 0.000 2.476 88 M HA 0.124 4.953 4.480 0.581 0.000 0.262 88 M C 1.152 177.333 176.300 -0.198 0.000 1.111 88 M CA 0.279 55.493 55.300 -0.142 0.000 1.127 88 M CB -1.014 31.482 32.600 -0.174 0.000 1.376 88 M HN 0.150 nan 8.290 nan 0.000 0.465 89 S N 2.312 117.893 115.700 -0.199 0.000 2.561 89 S HA 0.017 4.836 4.470 0.581 0.000 0.294 89 S C -1.083 173.438 174.600 -0.132 0.000 1.294 89 S CA -0.710 57.379 58.200 -0.185 0.000 1.055 89 S CB 0.563 63.670 63.200 -0.154 0.000 0.819 89 S HN 0.207 nan 8.310 nan 0.000 0.503 90 P HA 0.111 nan 4.420 nan 0.000 0.245 90 P C 0.968 178.163 177.300 -0.175 0.000 1.203 90 P CA 0.213 63.234 63.100 -0.130 0.000 0.792 90 P CB 0.150 31.799 31.700 -0.085 0.000 0.997 91 K N 0.560 120.836 120.400 -0.207 0.000 2.160 91 K HA -0.117 4.551 4.320 0.581 0.000 0.206 91 K C 0.182 176.523 176.600 -0.433 0.000 1.047 91 K CA 1.173 57.296 56.287 -0.274 0.000 0.930 91 K CB 0.114 32.454 32.500 -0.267 0.000 0.720 91 K HN 0.028 nan 8.250 nan 0.000 0.450 92 E N 1.099 120.993 120.200 -0.510 0.000 2.316 92 E HA 0.187 4.886 4.350 0.581 0.000 0.254 92 E C -1.490 174.881 176.600 -0.381 0.000 0.902 92 E CA -0.425 55.649 56.400 -0.544 0.000 0.801 92 E CB 1.640 30.705 29.700 -1.058 0.000 1.270 92 E HN 0.162 nan 8.360 nan 0.000 0.414 93 D N 0.648 120.885 120.400 -0.271 0.000 2.566 93 D HA 0.327 5.315 4.640 0.581 0.000 0.254 93 D C -0.531 175.638 176.300 -0.219 0.000 1.090 93 D CA -0.709 53.108 54.000 -0.305 0.000 1.034 93 D CB 1.171 41.867 40.800 -0.173 0.000 1.434 93 D HN 0.147 nan 8.370 nan 0.000 0.509 94 Y N 0.417 120.715 120.300 -0.004 0.000 2.511 94 Y HA 0.208 5.044 4.550 0.477 0.000 0.347 94 Y C -1.010 174.892 175.900 0.002 0.000 1.257 94 Y CA -0.941 57.173 58.100 0.024 0.000 1.469 94 Y CB -0.170 38.321 38.460 0.052 0.000 1.353 94 Y HN 0.140 nan 8.280 nan 0.000 0.617 95 P HA 0.299 nan 4.420 nan 0.000 0.274 95 P C -0.910 176.493 177.300 0.172 0.000 1.231 95 P CA 0.046 63.284 63.100 0.229 0.000 0.790 95 P CB 1.242 33.005 31.700 0.105 0.000 0.951 96 I N 0.670 121.402 120.570 0.270 0.000 2.619 96 I HA 0.288 4.806 4.170 0.581 0.000 0.292 96 I C -0.209 176.051 176.117 0.238 0.000 1.100 96 I CA -0.801 60.587 61.300 0.147 0.000 1.043 96 I CB 2.491 40.597 38.000 0.178 0.000 1.239 96 I HN 0.315 nan 8.210 nan 0.000 0.420 97 E N 6.596 126.838 120.200 0.071 0.000 2.187 97 E HA 0.669 5.367 4.350 0.581 0.000 0.268 97 E C -1.620 175.089 176.600 0.181 0.000 0.896 97 E CA -0.327 56.171 56.400 0.163 0.000 0.766 97 E CB 1.594 31.345 29.700 0.085 0.000 1.142 97 E HN 0.432 nan 8.360 nan 0.000 0.408 98 I N 3.552 124.329 120.570 0.344 0.000 2.498 98 I HA 0.355 4.874 4.170 0.581 0.000 0.290 98 I C -0.423 175.898 176.117 0.340 0.000 1.032 98 I CA -0.707 60.830 61.300 0.395 0.000 1.073 98 I CB 2.013 40.350 38.000 0.563 0.000 1.251 98 I HN 0.440 nan 8.210 nan 0.000 0.426 99 Q N 5.529 125.508 119.800 0.299 0.000 2.365 99 Q HA 0.721 5.409 4.340 0.581 0.000 0.269 99 Q C -1.640 174.525 176.000 0.275 0.000 1.061 99 Q CA -0.880 55.071 55.803 0.246 0.000 0.816 99 Q CB 3.167 32.029 28.738 0.207 0.000 1.325 99 Q HN 0.380 nan 8.270 nan 0.000 0.446 100 L N 0.958 122.323 121.223 0.237 0.000 2.385 100 L HA 0.531 5.219 4.340 0.581 0.000 0.273 100 L C -0.666 176.348 176.870 0.241 0.000 0.990 100 L CA -0.194 54.809 54.840 0.272 0.000 0.821 100 L CB 2.287 44.499 42.059 0.255 0.000 1.279 100 L HN 0.472 nan 8.230 nan 0.000 0.412 101 S N 2.199 118.072 115.700 0.287 0.000 2.596 101 S HA 0.929 5.747 4.470 0.581 0.000 0.318 101 S C -0.848 173.968 174.600 0.360 0.000 1.097 101 S CA -0.234 58.139 58.200 0.288 0.000 1.080 101 S CB 0.840 64.188 63.200 0.247 0.000 0.991 101 S HN 0.781 nan 8.310 nan 0.000 0.471 102 A N 3.360 126.306 122.820 0.210 0.000 2.475 102 A HA 1.027 5.695 4.320 0.581 0.000 0.301 102 A C 0.296 177.648 177.584 -0.387 0.000 1.059 102 A CA -0.149 51.849 52.037 -0.065 0.000 0.710 102 A CB 1.337 20.346 19.000 0.015 0.000 1.288 102 A HN 1.637 nan 8.150 nan 0.000 0.408 103 G N -1.039 107.216 108.800 -0.907 0.000 2.398 103 G HA2 0.566 4.875 3.960 0.581 0.000 0.251 103 G HA3 0.566 4.875 3.960 0.581 0.000 0.251 103 G C -0.511 173.964 174.900 -0.708 0.000 1.277 103 G CA 0.562 45.335 45.100 -0.545 0.000 0.927 103 G HN 2.566 nan 8.290 nan 0.000 0.477 104 C N -1.464 117.758 119.300 -0.130 0.000 3.288 104 C HA 0.901 5.710 4.460 0.581 0.000 0.318 104 C C -0.858 174.315 174.990 0.306 0.000 1.356 104 C CA -0.754 58.319 59.018 0.092 0.000 1.359 104 C CB 1.216 29.015 27.740 0.098 0.000 1.688 104 C HN 1.228 nan 8.230 nan 0.000 0.467 105 E N 1.721 122.085 120.200 0.274 0.000 2.210 105 E HA 0.685 5.383 4.350 0.581 0.000 0.266 105 E C -0.833 175.695 176.600 -0.121 0.000 0.883 105 E CA -0.516 55.935 56.400 0.084 0.000 0.761 105 E CB 1.195 30.912 29.700 0.028 0.000 1.156 105 E HN 0.692 nan 8.360 nan 0.000 0.412 106 M N 3.571 123.055 119.600 -0.193 0.000 2.300 106 M HA 0.357 5.186 4.480 0.581 0.000 0.348 106 M C -0.986 175.100 176.300 -0.357 0.000 1.151 106 M CA -0.442 54.777 55.300 -0.135 0.000 1.046 106 M CB 0.445 33.050 32.600 0.008 0.000 1.647 106 M HN 0.551 nan 8.290 nan 0.000 0.451 107 Y N 1.439 121.790 120.300 0.085 0.000 2.805 107 Y HA 0.674 5.572 4.550 0.581 0.000 0.321 107 Y C -1.800 174.131 175.900 0.052 0.000 1.203 107 Y CA -1.609 56.530 58.100 0.065 0.000 1.165 107 Y CB 0.047 38.542 38.460 0.058 0.000 1.371 107 Y HN 0.484 nan 8.280 nan 0.000 0.564 108 P HA 0.286 nan 4.420 nan 0.000 0.276 108 P C 0.399 177.764 177.300 0.109 0.000 1.261 108 P CA 0.595 63.771 63.100 0.127 0.000 0.800 108 P CB 0.902 32.661 31.700 0.099 0.000 1.066 109 G N 1.144 109.985 108.800 0.069 0.000 2.596 109 G HA2 -0.300 4.009 3.960 0.581 0.000 0.304 109 G HA3 -0.300 4.009 3.960 0.581 0.000 0.304 109 G C 0.171 175.106 174.900 0.059 0.000 1.189 109 G CA 0.386 45.517 45.100 0.051 0.000 0.986 109 G HN 0.832 nan 8.290 nan 0.000 0.548 110 N N 2.284 121.018 118.700 0.057 0.000 2.415 110 N HA 0.548 5.637 4.740 0.581 0.000 0.246 110 N C 0.433 176.009 175.510 0.111 0.000 1.078 110 N CA 0.710 53.799 53.050 0.064 0.000 0.942 110 N CB 0.629 39.142 38.487 0.044 0.000 1.140 110 N HN 1.165 nan 8.380 nan 0.000 0.501 111 A N 3.221 126.116 122.820 0.124 0.000 3.037 111 A HA 0.449 5.118 4.320 0.581 0.000 0.272 111 A C -0.183 177.538 177.584 0.228 0.000 1.723 111 A CA -0.174 51.978 52.037 0.192 0.000 1.413 111 A CB -0.976 18.094 19.000 0.117 0.000 1.112 111 A HN 0.773 nan 8.150 nan 0.000 0.606 112 S N 0.370 116.268 115.700 0.330 0.000 2.678 112 S HA 0.435 5.253 4.470 0.581 0.000 0.290 112 S C -1.517 173.286 174.600 0.339 0.000 1.047 112 S CA -0.884 57.520 58.200 0.339 0.000 0.851 112 S CB 0.766 64.075 63.200 0.181 0.000 1.058 112 S HN 0.476 nan 8.310 nan 0.000 0.451 113 E N 1.117 121.563 120.200 0.410 0.000 2.246 113 E HA 0.645 5.344 4.350 0.581 0.000 0.266 113 E C -1.069 175.727 176.600 0.327 0.000 0.880 113 E CA -0.809 55.807 56.400 0.359 0.000 0.762 113 E CB 2.340 32.313 29.700 0.454 0.000 1.180 113 E HN 0.638 nan 8.360 nan 0.000 0.416 114 S N 1.906 117.755 115.700 0.250 0.000 2.681 114 S HA 0.773 5.592 4.470 0.581 0.000 0.299 114 S C -0.845 173.927 174.600 0.285 0.000 1.113 114 S CA -0.739 57.545 58.200 0.139 0.000 1.013 114 S CB 0.654 63.869 63.200 0.025 0.000 1.076 114 S HN 0.457 nan 8.310 nan 0.000 0.534 115 F N -0.412 119.638 119.950 0.165 0.000 2.654 115 F HA 0.781 5.655 4.527 0.577 0.000 0.308 115 F C -1.509 174.383 175.800 0.154 0.000 1.108 115 F CA -1.225 56.870 58.000 0.159 0.000 0.957 115 F CB 1.248 40.208 39.000 -0.068 0.000 1.309 115 F HN 0.460 nan 8.300 nan 0.000 0.446 116 L N 3.287 124.793 121.223 0.472 0.000 2.620 116 L HA 0.468 5.156 4.340 0.581 0.000 0.261 116 L C -1.722 175.571 176.870 0.706 0.000 0.978 116 L CA -0.084 55.016 54.840 0.433 0.000 0.897 116 L CB 1.131 43.357 42.059 0.279 0.000 1.207 116 L HN 0.925 nan 8.230 nan 0.000 0.425 117 H N 3.128 122.467 119.070 0.448 0.000 2.492 117 H HA 0.665 5.568 4.556 0.578 0.000 0.345 117 H C -0.994 174.595 175.328 0.435 0.000 1.136 117 H CA -1.117 55.191 56.048 0.433 0.000 1.202 117 H CB 2.769 32.608 29.762 0.129 0.000 1.524 117 H HN 0.229 nan 8.280 nan 0.000 0.506 118 V N 1.934 122.218 119.914 0.617 0.000 2.531 118 V HA 0.516 4.985 4.120 0.581 0.000 0.301 118 V C -0.383 175.985 176.094 0.457 0.000 1.034 118 V CA -0.739 61.851 62.300 0.483 0.000 0.865 118 V CB 1.459 33.545 31.823 0.438 0.000 0.995 118 V HN 0.892 nan 8.190 nan 0.000 0.424 119 A N 4.406 127.463 122.820 0.394 0.000 2.337 119 A HA 0.908 5.576 4.320 0.581 0.000 0.329 119 A C -1.297 176.510 177.584 0.372 0.000 1.146 119 A CA -0.461 51.792 52.037 0.360 0.000 0.800 119 A CB 1.249 20.426 19.000 0.295 0.000 1.220 119 A HN 0.886 nan 8.150 nan 0.000 0.472 120 F N 1.967 122.032 119.950 0.191 0.000 2.493 120 F HA 0.441 5.331 4.527 0.604 0.000 0.329 120 F C 0.509 176.418 175.800 0.182 0.000 1.126 120 F CA -0.289 57.829 58.000 0.196 0.000 0.937 120 F CB 1.488 40.609 39.000 0.201 0.000 1.146 120 F HN 0.702 nan 8.300 nan 0.000 0.442 121 Q N 4.310 123.880 119.800 -0.384 0.000 2.457 121 Q HA -0.224 4.465 4.340 0.581 0.000 0.283 121 Q C 1.076 177.059 176.000 -0.029 0.000 1.234 121 Q CA 1.358 56.995 55.803 -0.277 0.000 0.877 121 Q CB -2.041 26.452 28.738 -0.407 0.000 1.250 121 Q HN 1.608 nan 8.270 nan 0.000 0.481 122 G N -1.061 107.771 108.800 0.053 0.000 2.176 122 G HA2 -0.281 4.027 3.960 0.581 0.000 0.253 122 G HA3 -0.281 4.027 3.960 0.581 0.000 0.253 122 G C -0.087 174.893 174.900 0.133 0.000 0.979 122 G CA 0.504 45.660 45.100 0.094 0.000 0.641 122 G HN 0.188 nan 8.290 nan 0.000 0.530 123 K N -0.009 120.495 120.400 0.174 0.000 2.323 123 K HA 0.406 5.075 4.320 0.581 0.000 0.259 123 K C -0.589 176.168 176.600 0.262 0.000 0.947 123 K CA -1.194 55.212 56.287 0.198 0.000 0.819 123 K CB 1.887 34.494 32.500 0.179 0.000 1.109 123 K HN 0.170 nan 8.250 nan 0.000 0.429 124 Y N 3.243 123.606 120.300 0.105 0.000 2.650 124 Y HA 0.003 4.898 4.550 0.576 0.000 0.331 124 Y C 0.797 176.732 175.900 0.059 0.000 1.165 124 Y CA -0.007 58.147 58.100 0.090 0.000 1.473 124 Y CB 0.223 38.714 38.460 0.052 0.000 1.224 124 Y HN 0.366 nan 8.280 nan 0.000 0.533 125 V N 3.605 123.448 119.914 -0.119 0.000 3.408 125 V HA 0.418 4.887 4.120 0.581 0.000 0.263 125 V C -0.281 175.636 176.094 -0.294 0.000 1.503 125 V CA 0.176 62.330 62.300 -0.243 0.000 1.046 125 V CB 0.123 31.881 31.823 -0.107 0.000 0.851 125 V HN 0.392 nan 8.190 nan 0.000 0.435 126 V N 1.990 121.814 119.914 -0.150 0.000 3.012 126 V HA 0.700 5.168 4.120 0.581 0.000 0.307 126 V C -0.778 175.463 176.094 0.246 0.000 1.166 126 V CA -0.641 61.679 62.300 0.032 0.000 0.974 126 V CB 2.489 34.391 31.823 0.132 0.000 1.040 126 V HN 0.827 nan 8.190 nan 0.000 0.428 127 R N 2.414 123.092 120.500 0.296 0.000 2.808 127 R HA 0.711 5.399 4.340 0.581 0.000 0.272 127 R C -1.667 174.916 176.300 0.471 0.000 0.995 127 R CA -0.706 55.669 56.100 0.458 0.000 0.917 127 R CB 2.051 32.553 30.300 0.336 0.000 1.217 127 R HN 0.487 nan 8.270 nan 0.000 0.471 128 F N 2.275 122.374 119.950 0.248 0.000 2.404 128 F HA 0.484 5.358 4.527 0.578 0.000 0.345 128 F C -0.933 174.996 175.800 0.213 0.000 1.110 128 F CA -0.020 57.925 58.000 -0.091 0.000 1.130 128 F CB 1.138 39.800 39.000 -0.564 0.000 1.129 128 F HN 0.529 nan 8.300 nan 0.000 0.500 129 W N 7.947 128.998 121.300 -0.414 0.000 3.259 129 W HA 0.417 5.424 4.660 0.579 0.000 0.331 129 W C 0.101 176.460 176.519 -0.267 0.000 1.144 129 W CA -0.106 57.154 57.345 -0.142 0.000 1.227 129 W CB 1.700 31.134 29.460 -0.043 0.000 1.371 129 W HN 0.968 nan 8.180 nan 0.000 0.491 130 G N 2.657 110.998 108.800 -0.764 0.000 2.889 130 G HA2 -0.389 3.919 3.960 0.581 0.000 0.308 130 G HA3 -0.389 3.919 3.960 0.581 0.000 0.308 130 G C 0.555 175.282 174.900 -0.288 0.000 1.248 130 G CA 1.902 46.670 45.100 -0.554 0.000 0.982 130 G HN 1.248 nan 8.290 nan 0.000 0.571 131 T N -2.012 112.352 114.554 -0.318 0.000 3.231 131 T HA 0.658 5.357 4.350 0.581 0.000 0.292 131 T C 0.234 174.699 174.700 -0.391 0.000 1.001 131 T CA 1.276 63.262 62.100 -0.190 0.000 0.920 131 T CB 0.014 68.837 68.868 -0.076 0.000 1.140 131 T HN 2.194 nan 8.240 nan 0.000 0.525 132 S N -0.774 114.364 115.700 -0.938 0.000 2.615 132 S HA 0.666 5.485 4.470 0.581 0.000 0.269 132 S C -1.684 172.355 174.600 -0.934 0.000 1.161 132 S CA -1.334 56.419 58.200 -0.745 0.000 0.817 132 S CB 0.298 63.368 63.200 -0.216 0.000 1.131 132 S HN 0.379 nan 8.310 nan 0.000 0.467 133 W N 1.829 122.966 121.300 -0.272 0.000 2.251 133 W HA 0.568 5.583 4.660 0.590 0.000 0.329 133 W C 0.543 177.024 176.519 -0.064 0.000 1.234 133 W CA 0.060 57.366 57.345 -0.064 0.000 1.228 133 W CB 0.744 30.262 29.460 0.097 0.000 1.135 133 W HN 0.878 nan 8.180 nan 0.000 0.576 134 Q N 0.174 120.104 119.800 0.217 0.000 2.418 134 Q HA 0.553 5.242 4.340 0.581 0.000 0.282 134 Q C -0.640 175.384 176.000 0.039 0.000 1.044 134 Q CA -1.140 54.716 55.803 0.088 0.000 0.813 134 Q CB 1.588 30.349 28.738 0.039 0.000 1.428 134 Q HN 0.416 nan 8.270 nan 0.000 0.402 135 T N -1.285 113.242 114.554 -0.045 0.000 2.904 135 T HA 0.501 5.199 4.350 0.581 0.000 0.290 135 T C 0.703 175.300 174.700 -0.172 0.000 1.018 135 T CA -0.477 61.544 62.100 -0.132 0.000 1.075 135 T CB 0.990 69.751 68.868 -0.178 0.000 0.986 135 T HN 0.724 nan 8.240 nan 0.000 0.523 136 V N -1.094 118.654 119.914 -0.276 0.000 2.785 136 V HA 0.571 5.039 4.120 0.581 0.000 0.300 136 V C -2.667 173.293 176.094 -0.223 0.000 1.062 136 V CA -2.683 59.432 62.300 -0.307 0.000 1.029 136 V CB -0.089 31.395 31.823 -0.565 0.000 1.024 136 V HN 0.731 nan 8.190 nan 0.000 0.477 137 P HA 0.322 nan 4.420 nan 0.000 0.264 137 P C 0.933 178.164 177.300 -0.115 0.000 1.193 137 P CA 1.671 64.699 63.100 -0.119 0.000 0.763 137 P CB 0.642 32.288 31.700 -0.090 0.000 0.810 138 G N 1.554 110.295 108.800 -0.098 0.000 2.195 138 G HA2 -0.153 4.155 3.960 0.581 0.000 0.246 138 G HA3 -0.153 4.155 3.960 0.581 0.000 0.246 138 G C 0.441 175.283 174.900 -0.097 0.000 0.984 138 G CA -0.041 45.012 45.100 -0.079 0.000 0.633 138 G HN 0.855 nan 8.290 nan 0.000 0.525 139 A N 1.103 123.834 122.820 -0.149 0.000 2.386 139 A HA 0.666 5.334 4.320 0.581 0.000 0.248 139 A C -1.147 176.309 177.584 -0.213 0.000 1.082 139 A CA -0.400 51.521 52.037 -0.193 0.000 0.789 139 A CB 0.051 18.892 19.000 -0.264 0.000 1.025 139 A HN 0.277 nan 8.150 nan 0.000 0.490 140 P HA 0.103 nan 4.420 nan 0.000 0.268 140 P C 0.810 177.879 177.300 -0.385 0.000 1.205 140 P CA 0.151 63.101 63.100 -0.251 0.000 0.771 140 P CB 0.800 32.391 31.700 -0.181 0.000 0.858 141 S N 1.948 117.541 115.700 -0.179 0.000 2.500 141 S HA -0.123 4.695 4.470 0.581 0.000 0.239 141 S C 1.576 176.101 174.600 -0.125 0.000 0.989 141 S CA 0.126 58.240 58.200 -0.142 0.000 0.951 141 S CB -1.064 62.107 63.200 -0.048 0.000 0.759 141 S HN 0.739 nan 8.310 nan 0.000 0.523 142 W N 1.203 122.447 121.300 -0.093 0.000 2.525 142 W HA 0.147 5.150 4.660 0.572 0.000 0.259 142 W C 1.002 177.436 176.519 -0.142 0.000 1.253 142 W CA -0.156 57.122 57.345 -0.111 0.000 1.262 142 W CB -0.752 28.636 29.460 -0.121 0.000 1.122 142 W HN 0.278 nan 8.180 nan 0.000 0.607 143 L N 1.256 122.019 121.223 -0.766 0.000 2.465 143 L HA -0.135 4.554 4.340 0.581 0.000 0.224 143 L C 2.160 178.848 176.870 -0.303 0.000 1.145 143 L CA 0.910 55.323 54.840 -0.712 0.000 0.834 143 L CB -0.656 40.857 42.059 -0.910 0.000 0.944 143 L HN -0.201 nan 8.230 nan 0.000 0.451 144 D N 0.314 120.592 120.400 -0.202 0.000 2.103 144 D HA -0.249 4.740 4.640 0.581 0.000 0.190 144 D C 2.010 178.269 176.300 -0.069 0.000 0.997 144 D CA 1.386 55.318 54.000 -0.113 0.000 0.833 144 D CB -0.210 40.544 40.800 -0.076 0.000 0.961 144 D HN 0.152 nan 8.370 nan 0.000 0.447 145 L N 0.759 121.960 121.223 -0.037 0.000 2.027 145 L HA -0.040 4.649 4.340 0.581 0.000 0.206 145 L C -1.058 175.795 176.870 -0.030 0.000 1.074 145 L CA 1.748 56.576 54.840 -0.020 0.000 0.745 145 L CB -1.381 40.677 42.059 -0.002 0.000 0.898 145 L HN -0.018 nan 8.230 nan 0.000 0.433 146 P HA -0.201 nan 4.420 nan 0.000 0.216 146 P C 1.900 179.147 177.300 -0.088 0.000 1.154 146 P CA 1.549 64.612 63.100 -0.060 0.000 0.865 146 P CB -0.148 31.514 31.700 -0.063 0.000 0.789 147 I N -0.540 119.973 120.570 -0.095 0.000 2.353 147 I HA -0.156 4.363 4.170 0.581 0.000 0.248 147 I C 1.976 178.093 176.117 -0.001 0.000 1.119 147 I CA 1.433 62.696 61.300 -0.062 0.000 1.417 147 I CB -1.301 36.668 38.000 -0.052 0.000 1.078 147 I HN 0.056 nan 8.210 nan 0.000 0.421 148 K N 0.334 120.730 120.400 -0.007 0.000 2.097 148 K HA -0.094 4.575 4.320 0.581 0.000 0.206 148 K C 2.150 178.764 176.600 0.022 0.000 1.049 148 K CA 1.016 57.312 56.287 0.015 0.000 0.933 148 K CB -0.113 32.389 32.500 0.003 0.000 0.717 148 K HN 0.144 nan 8.250 nan 0.000 0.442 149 V N 1.861 121.775 119.914 0.000 0.000 2.358 149 V HA -0.211 4.258 4.120 0.581 0.000 0.246 149 V C 2.215 178.316 176.094 0.011 0.000 1.047 149 V CA 1.468 63.769 62.300 0.001 0.000 1.035 149 V CB -0.390 31.422 31.823 -0.018 0.000 0.658 149 V HN 0.258 nan 8.190 nan 0.000 0.452 150 L N 0.227 121.439 121.223 -0.018 0.000 2.046 150 L HA -0.170 4.519 4.340 0.581 0.000 0.208 150 L C 2.364 179.327 176.870 0.155 0.000 1.077 150 L CA 1.467 56.295 54.840 -0.020 0.000 0.747 150 L CB -0.714 41.194 42.059 -0.253 0.000 0.896 150 L HN 0.372 nan 8.230 nan 0.000 0.432 151 N N 0.204 119.022 118.700 0.196 0.000 2.453 151 N HA -0.104 4.985 4.740 0.581 0.000 0.183 151 N C 1.684 177.292 175.510 0.163 0.000 1.041 151 N CA 1.160 54.361 53.050 0.252 0.000 0.900 151 N CB -0.084 38.515 38.487 0.187 0.000 0.961 151 N HN 0.299 nan 8.380 nan 0.000 0.443 152 A N 0.090 122.978 122.820 0.113 0.000 2.168 152 A HA -0.083 4.585 4.320 0.581 0.000 0.215 152 A C 0.800 178.440 177.584 0.093 0.000 1.152 152 A CA 0.424 52.511 52.037 0.083 0.000 0.716 152 A CB -0.071 18.962 19.000 0.055 0.000 0.794 152 A HN 0.049 nan 8.150 nan 0.000 0.465 153 D N -0.028 120.448 120.400 0.127 0.000 2.483 153 D HA 0.140 5.129 4.640 0.581 0.000 0.220 153 D C 1.007 177.399 176.300 0.154 0.000 1.173 153 D CA -0.108 53.971 54.000 0.133 0.000 0.964 153 D CB 0.276 41.168 40.800 0.152 0.000 1.046 153 D HN 0.459 nan 8.370 nan 0.000 0.517 154 Q N 2.182 122.049 119.800 0.112 0.000 2.124 154 Q HA -0.102 4.587 4.340 0.581 0.000 0.202 154 Q C 1.734 177.791 176.000 0.094 0.000 0.977 154 Q CA 1.494 57.358 55.803 0.101 0.000 0.850 154 Q CB 0.041 28.820 28.738 0.069 0.000 0.901 154 Q HN 0.618 nan 8.270 nan 0.000 0.429 155 G N -0.455 108.394 108.800 0.082 0.000 2.418 155 G HA2 -0.251 4.058 3.960 0.581 0.000 0.217 155 G HA3 -0.251 4.058 3.960 0.581 0.000 0.217 155 G C 1.356 176.297 174.900 0.069 0.000 1.158 155 G CA 1.279 46.416 45.100 0.063 0.000 0.771 155 G HN 0.333 nan 8.290 nan 0.000 0.545 156 T N 0.443 115.067 114.554 0.116 0.000 2.777 156 T HA -0.119 4.580 4.350 0.581 0.000 0.266 156 T C 2.680 177.454 174.700 0.124 0.000 1.040 156 T CA 1.629 63.815 62.100 0.144 0.000 1.141 156 T CB -0.282 68.740 68.868 0.258 0.000 0.868 156 T HN 0.342 nan 8.240 nan 0.000 0.444 157 S N 0.943 116.755 115.700 0.187 0.000 2.356 157 S HA -0.081 4.737 4.470 0.581 0.000 0.223 157 S C 2.418 177.059 174.600 0.070 0.000 1.032 157 S CA 1.397 59.720 58.200 0.205 0.000 1.005 157 S CB -0.555 62.806 63.200 0.268 0.000 0.867 157 S HN 0.504 nan 8.310 nan 0.000 0.449 158 A N 0.537 123.388 122.820 0.050 0.000 1.908 158 A HA -0.092 4.576 4.320 0.581 0.000 0.218 158 A C 2.396 179.947 177.584 -0.056 0.000 1.181 158 A CA 2.413 54.453 52.037 0.005 0.000 0.627 158 A CB -1.617 17.389 19.000 0.010 0.000 0.818 158 A HN 0.609 nan 8.150 nan 0.000 0.445 159 T N -0.430 114.082 114.554 -0.069 0.000 2.737 159 T HA -0.100 4.598 4.350 0.581 0.000 0.265 159 T C 1.897 176.471 174.700 -0.209 0.000 1.038 159 T CA 1.511 63.539 62.100 -0.121 0.000 1.144 159 T CB -0.474 68.331 68.868 -0.105 0.000 0.866 159 T HN 0.153 nan 8.240 nan 0.000 0.434 160 V N 1.726 121.461 119.914 -0.298 0.000 2.332 160 V HA -0.254 4.214 4.120 0.581 0.000 0.248 160 V C 2.632 178.396 176.094 -0.549 0.000 1.055 160 V CA 1.738 63.712 62.300 -0.543 0.000 1.038 160 V CB -0.748 30.489 31.823 -0.977 0.000 0.651 160 V HN 0.525 nan 8.190 nan 0.000 0.450 161 Q N -0.900 118.653 119.800 -0.411 0.000 2.050 161 Q HA -0.255 4.434 4.340 0.581 0.000 0.202 161 Q C 2.297 178.214 176.000 -0.138 0.000 0.980 161 Q CA 2.181 57.871 55.803 -0.189 0.000 0.840 161 Q CB -0.283 28.442 28.738 -0.021 0.000 0.898 161 Q HN 0.658 nan 8.270 nan 0.000 0.424 162 M N 0.618 120.143 119.600 -0.126 0.000 2.065 162 M HA -0.221 4.607 4.480 0.581 0.000 0.259 162 M C 1.979 178.217 176.300 -0.103 0.000 1.069 162 M CA 1.597 56.840 55.300 -0.095 0.000 1.110 162 M CB -0.106 32.441 32.600 -0.087 0.000 1.328 162 M HN 0.235 nan 8.290 nan 0.000 0.405 163 L N 0.264 121.401 121.223 -0.145 0.000 2.013 163 L HA -0.280 4.409 4.340 0.581 0.000 0.212 163 L C 2.434 179.250 176.870 -0.090 0.000 1.073 163 L CA 0.998 55.763 54.840 -0.126 0.000 0.753 163 L CB -0.816 41.139 42.059 -0.172 0.000 0.890 163 L HN 0.370 nan 8.230 nan 0.000 0.432 164 L N -0.418 120.729 121.223 -0.128 0.000 2.072 164 L HA -0.127 4.562 4.340 0.581 0.000 0.205 164 L C 2.230 179.075 176.870 -0.043 0.000 1.079 164 L CA 1.626 56.411 54.840 -0.091 0.000 0.752 164 L CB -1.231 40.755 42.059 -0.123 0.000 0.906 164 L HN 0.272 nan 8.230 nan 0.000 0.436 165 N N -0.855 117.816 118.700 -0.048 0.000 2.333 165 N HA -0.076 5.012 4.740 0.581 0.000 0.178 165 N C 1.134 176.639 175.510 -0.010 0.000 1.018 165 N CA 1.043 54.079 53.050 -0.023 0.000 0.882 165 N CB 0.115 38.583 38.487 -0.032 0.000 0.984 165 N HN 0.363 nan 8.380 nan 0.000 0.434 166 D N -1.380 119.009 120.400 -0.018 0.000 2.932 166 D HA 0.108 5.097 4.640 0.581 0.000 0.294 166 D C 1.460 177.763 176.300 0.004 0.000 1.119 166 D CA 0.757 54.753 54.000 -0.007 0.000 0.980 166 D CB -0.223 40.567 40.800 -0.016 0.000 1.361 166 D HN 0.020 nan 8.370 nan 0.000 0.466 167 T N 1.083 115.634 114.554 -0.006 0.000 2.737 167 T HA -0.137 4.561 4.350 0.581 0.000 0.265 167 T C 2.155 176.886 174.700 0.052 0.000 1.038 167 T CA 1.030 63.138 62.100 0.013 0.000 1.144 167 T CB -0.629 68.225 68.868 -0.022 0.000 0.866 167 T HN 0.178 nan 8.240 nan 0.000 0.434 168 C N 2.630 121.955 119.300 0.041 0.000 2.413 168 C HA -0.034 4.775 4.460 0.581 0.000 0.278 168 C C -0.208 174.800 174.990 0.030 0.000 1.224 168 C CA 1.004 60.061 59.018 0.065 0.000 1.732 168 C CB -1.248 26.539 27.740 0.078 0.000 2.050 168 C HN 0.415 nan 8.230 nan 0.000 0.463 169 P HA -0.097 nan 4.420 nan 0.000 0.215 169 P C 1.745 179.045 177.300 -0.001 0.000 1.153 169 P CA 1.285 64.394 63.100 0.015 0.000 0.853 169 P CB -0.406 31.317 31.700 0.037 0.000 0.788 170 L N -0.919 120.320 121.223 0.026 0.000 2.012 170 L HA -0.127 4.561 4.340 0.581 0.000 0.210 170 L C 2.405 179.300 176.870 0.041 0.000 1.073 170 L CA 1.777 56.636 54.840 0.030 0.000 0.748 170 L CB -1.776 40.311 42.059 0.047 0.000 0.891 170 L HN -0.172 nan 8.230 nan 0.000 0.431 171 F N -0.529 119.367 119.950 -0.090 0.000 2.095 171 F HA -0.196 4.680 4.527 0.581 0.000 0.298 171 F C 2.189 177.872 175.800 -0.196 0.000 1.104 171 F CA 2.018 59.948 58.000 -0.116 0.000 1.232 171 F CB -0.681 38.246 39.000 -0.123 0.000 0.987 171 F HN -0.057 nan 8.300 nan 0.000 0.475 172 V N 0.903 120.595 119.914 -0.370 0.000 2.427 172 V HA -0.259 4.209 4.120 0.581 0.000 0.248 172 V C 2.515 178.421 176.094 -0.312 0.000 1.051 172 V CA 2.019 64.031 62.300 -0.480 0.000 1.048 172 V CB -0.736 30.873 31.823 -0.357 0.000 0.666 172 V HN 0.274 nan 8.190 nan 0.000 0.456 173 R N 0.255 120.639 120.500 -0.194 0.000 2.091 173 R HA -0.125 4.564 4.340 0.581 0.000 0.238 173 R C 2.476 178.662 176.300 -0.189 0.000 1.136 173 R CA 1.569 57.580 56.100 -0.148 0.000 0.959 173 R CB -0.785 29.466 30.300 -0.080 0.000 0.856 173 R HN 0.594 nan 8.270 nan 0.000 0.437 174 G N 0.746 109.416 108.800 -0.216 0.000 2.408 174 G HA2 -0.194 4.115 3.960 0.581 0.000 0.217 174 G HA3 -0.194 4.115 3.960 0.581 0.000 0.217 174 G C 1.438 176.164 174.900 -0.289 0.000 1.150 174 G CA 0.210 45.182 45.100 -0.213 0.000 0.776 174 G HN 0.116 nan 8.290 nan 0.000 0.542 175 L N -0.114 120.851 121.223 -0.430 0.000 2.027 175 L HA 0.007 4.696 4.340 0.581 0.000 0.206 175 L C 2.925 179.581 176.870 -0.356 0.000 1.074 175 L CA 0.696 55.318 54.840 -0.365 0.000 0.745 175 L CB -0.338 41.462 42.059 -0.433 0.000 0.898 175 L HN 0.209 nan 8.230 nan 0.000 0.433 176 L N -0.465 120.541 121.223 -0.362 0.000 2.079 176 L HA -0.252 4.436 4.340 0.581 0.000 0.210 176 L C 2.536 179.179 176.870 -0.379 0.000 1.081 176 L CA 1.357 55.950 54.840 -0.412 0.000 0.752 176 L CB -0.485 41.377 42.059 -0.328 0.000 0.896 176 L HN 0.356 nan 8.230 nan 0.000 0.433 177 E N 0.463 120.490 120.200 -0.289 0.000 2.015 177 E HA -0.225 4.474 4.350 0.581 0.000 0.191 177 E C 2.239 178.671 176.600 -0.279 0.000 0.991 177 E CA 1.234 57.492 56.400 -0.237 0.000 0.802 177 E CB -0.063 29.535 29.700 -0.170 0.000 0.759 177 E HN 0.406 nan 8.360 nan 0.000 0.447 178 A N 0.230 122.884 122.820 -0.277 0.000 2.015 178 A HA -0.018 4.651 4.320 0.581 0.000 0.219 178 A C 2.117 179.404 177.584 -0.495 0.000 1.163 178 A CA 1.437 53.325 52.037 -0.248 0.000 0.646 178 A CB -0.473 18.460 19.000 -0.112 0.000 0.806 178 A HN 0.401 nan 8.150 nan 0.000 0.448 179 G N -0.824 107.410 108.800 -0.944 0.000 3.337 179 G HA2 0.179 4.487 3.960 0.581 0.000 0.246 179 G HA3 0.179 4.487 3.960 0.581 0.000 0.246 179 G C 1.121 175.321 174.900 -1.167 0.000 1.131 179 G CA 0.658 44.504 45.100 -2.091 0.000 0.773 179 G HN 0.529 nan 8.290 nan 0.000 0.544 180 K N 1.979 121.982 120.400 -0.662 0.000 2.059 180 K HA -0.248 4.421 4.320 0.581 0.000 0.212 180 K C 2.635 179.064 176.600 -0.284 0.000 1.050 180 K CA 2.587 58.636 56.287 -0.396 0.000 0.927 180 K CB -0.362 31.979 32.500 -0.265 0.000 0.714 180 K HN 0.289 nan 8.250 nan 0.000 0.447 181 S N -0.203 115.339 115.700 -0.264 0.000 2.382 181 S HA -0.149 4.669 4.470 0.581 0.000 0.228 181 S C 1.611 176.149 174.600 -0.103 0.000 1.027 181 S CA 1.376 59.492 58.200 -0.140 0.000 0.991 181 S CB -0.449 62.691 63.200 -0.101 0.000 0.823 181 S HN 0.369 nan 8.310 nan 0.000 0.469 182 D N 1.639 121.936 120.400 -0.172 0.000 2.123 182 D HA 0.118 5.107 4.640 0.581 0.000 0.200 182 D C 1.994 178.297 176.300 0.005 0.000 0.976 182 D CA 0.751 54.728 54.000 -0.038 0.000 0.831 182 D CB -0.409 40.478 40.800 0.144 0.000 0.974 182 D HN 0.364 nan 8.370 nan 0.000 0.469 183 L N 0.568 121.731 121.223 -0.100 0.000 2.131 183 L HA -0.115 4.573 4.340 0.581 0.000 0.210 183 L C 1.689 178.681 176.870 0.203 0.000 1.092 183 L CA 1.155 56.024 54.840 0.048 0.000 0.759 183 L CB -0.153 41.782 42.059 -0.206 0.000 0.903 183 L HN -0.008 nan 8.230 nan 0.000 0.435 184 E N -0.014 120.243 120.200 0.095 0.000 2.463 184 E HA 0.001 4.700 4.350 0.581 0.000 0.193 184 E C 0.272 176.966 176.600 0.157 0.000 1.041 184 E CA -0.257 56.217 56.400 0.125 0.000 0.879 184 E CB 0.345 30.071 29.700 0.044 0.000 0.997 184 E HN 0.410 nan 8.360 nan 0.000 0.478 185 K N 1.103 121.613 120.400 0.184 0.000 2.440 185 K HA 0.026 4.695 4.320 0.581 0.000 0.270 185 K C -0.006 176.778 176.600 0.306 0.000 0.980 185 K CA 0.246 56.645 56.287 0.186 0.000 0.953 185 K CB 0.592 33.160 32.500 0.114 0.000 0.925 185 K HN -0.240 nan 8.250 nan 0.000 0.497 186 Q N 2.065 122.012 119.800 0.244 0.000 2.327 186 Q HA 0.238 4.927 4.340 0.581 0.000 0.270 186 Q C -1.053 175.113 176.000 0.277 0.000 1.022 186 Q CA -0.591 55.388 55.803 0.293 0.000 0.773 186 Q CB 2.090 30.952 28.738 0.206 0.000 1.251 186 Q HN 0.627 nan 8.270 nan 0.000 0.457 187 E N 1.832 122.241 120.200 0.349 0.000 2.199 187 E HA 0.363 5.061 4.350 0.581 0.000 0.269 187 E C -0.627 176.118 176.600 0.242 0.000 0.899 187 E CA -0.651 55.902 56.400 0.254 0.000 0.772 187 E CB 2.090 31.927 29.700 0.228 0.000 1.155 187 E HN 0.259 nan 8.360 nan 0.000 0.408 188 K N 3.316 123.826 120.400 0.182 0.000 2.249 188 K HA 0.281 4.950 4.320 0.581 0.000 0.280 188 K C -2.112 174.568 176.600 0.134 0.000 1.033 188 K CA -1.552 54.827 56.287 0.152 0.000 0.946 188 K CB 0.514 33.094 32.500 0.133 0.000 1.005 188 K HN 0.234 nan 8.250 nan 0.000 0.469 189 P HA 0.075 nan 4.420 nan 0.000 0.274 189 P C -0.650 176.734 177.300 0.140 0.000 1.231 189 P CA -0.348 62.842 63.100 0.150 0.000 0.790 189 P CB 0.845 32.546 31.700 0.001 0.000 0.951 190 V N 1.348 121.381 119.914 0.199 0.000 2.604 190 V HA 0.680 5.148 4.120 0.581 0.000 0.305 190 V C 0.253 176.506 176.094 0.266 0.000 1.043 190 V CA -0.674 61.755 62.300 0.214 0.000 0.888 190 V CB 1.565 33.531 31.823 0.238 0.000 0.995 190 V HN 0.826 nan 8.190 nan 0.000 0.429 191 A N 4.073 127.022 122.820 0.215 0.000 2.380 191 A HA 1.029 5.697 4.320 0.581 0.000 0.315 191 A C -1.391 176.405 177.584 0.353 0.000 1.101 191 A CA -0.620 51.504 52.037 0.146 0.000 0.771 191 A CB 1.535 20.494 19.000 -0.069 0.000 1.287 191 A HN 1.296 nan 8.150 nan 0.000 0.436 192 W N 0.563 121.906 121.300 0.071 0.000 3.167 192 W HA 0.695 5.703 4.660 0.580 0.000 0.324 192 W C -2.192 174.466 176.519 0.231 0.000 1.230 192 W CA -0.937 56.470 57.345 0.104 0.000 1.184 192 W CB 0.706 30.208 29.460 0.071 0.000 1.414 192 W HN 0.561 nan 8.180 nan 0.000 0.551 193 L N 3.572 125.018 121.223 0.370 0.000 2.352 193 L HA 0.853 5.542 4.340 0.581 0.000 0.269 193 L C 0.420 177.607 176.870 0.529 0.000 1.034 193 L CA -0.879 54.208 54.840 0.412 0.000 0.806 193 L CB 1.720 44.053 42.059 0.457 0.000 1.244 193 L HN 0.764 nan 8.230 nan 0.000 0.447 194 S N 0.153 116.217 115.700 0.607 0.000 2.643 194 S HA 0.855 5.673 4.470 0.581 0.000 0.270 194 S C -0.908 174.012 174.600 0.534 0.000 1.166 194 S CA -0.366 58.171 58.200 0.562 0.000 0.815 194 S CB 1.969 65.500 63.200 0.551 0.000 1.139 194 S HN 0.828 nan 8.310 nan 0.000 0.472 195 S N -0.801 115.153 115.700 0.424 0.000 2.611 195 S HA 0.741 5.559 4.470 0.581 0.000 0.268 195 S C -1.361 173.351 174.600 0.186 0.000 1.156 195 S CA -0.357 57.987 58.200 0.239 0.000 0.817 195 S CB 0.816 64.091 63.200 0.125 0.000 1.122 195 S HN 2.079 nan 8.310 nan 0.000 0.466 196 V N -0.347 119.627 119.914 0.100 0.000 2.487 196 V HA 0.805 5.274 4.120 0.581 0.000 0.298 196 V C -2.774 173.352 176.094 0.054 0.000 1.028 196 V CA -1.744 60.606 62.300 0.085 0.000 0.860 196 V CB 0.456 32.320 31.823 0.069 0.000 0.991 196 V HN 0.873 nan 8.190 nan 0.000 0.427 203 H N 1.331 120.369 119.070 -0.053 0.000 2.466 203 H HA 0.603 5.508 4.556 0.581 0.000 0.338 203 H C 0.387 175.660 175.328 -0.092 0.000 1.091 203 H CA -0.426 55.575 56.048 -0.080 0.000 1.207 203 H CB 1.670 31.385 29.762 -0.077 0.000 1.466 203 H HN 0.308 nan 8.280 nan 0.000 0.493 204 R N 1.908 122.376 120.500 -0.052 0.000 2.428 204 R HA 0.191 4.880 4.340 0.581 0.000 0.294 204 R C -0.406 175.797 176.300 -0.160 0.000 1.000 204 R CA -0.736 55.298 56.100 -0.109 0.000 0.960 204 R CB 1.631 31.820 30.300 -0.186 0.000 1.076 204 R HN 0.628 nan 8.270 nan 0.000 0.475 205 Q N 3.478 123.198 119.800 -0.133 0.000 2.360 205 Q HA 0.199 4.888 4.340 0.581 0.000 0.254 205 Q C -1.136 174.727 176.000 -0.228 0.000 0.975 205 Q CA -0.681 55.023 55.803 -0.164 0.000 0.912 205 Q CB 0.766 29.456 28.738 -0.080 0.000 1.212 205 Q HN 0.257 nan 8.270 nan 0.000 0.452 206 L N 4.220 125.193 121.223 -0.417 0.000 2.334 206 L HA 0.455 5.144 4.340 0.581 0.000 0.277 206 L C -0.659 176.101 176.870 -0.183 0.000 1.075 206 L CA -0.347 54.201 54.840 -0.487 0.000 0.804 206 L CB 1.852 43.238 42.059 -1.122 0.000 1.174 206 L HN 0.460 nan 8.230 nan 0.000 0.438 207 V N 1.645 121.636 119.914 0.128 0.000 2.525 207 V HA 0.338 4.806 4.120 0.581 0.000 0.299 207 V C -0.666 175.482 176.094 0.091 0.000 1.034 207 V CA -0.731 61.617 62.300 0.081 0.000 0.863 207 V CB 1.859 33.611 31.823 -0.118 0.000 0.999 207 V HN 0.864 nan 8.190 nan 0.000 0.423 208 c N 6.484 125.061 118.600 -0.038 0.000 2.271 208 c HA 0.568 5.486 4.570 0.581 0.000 0.323 208 c C 0.082 173.810 174.090 -0.602 0.000 1.245 208 c CA -0.367 55.757 56.329 -0.341 0.000 1.548 208 c CB -0.803 41.321 42.510 -0.644 0.000 2.214 208 c HN 0.928 nan 8.230 nan 0.000 0.477 209 H N 4.371 123.043 119.070 -0.662 0.000 2.489 209 H HA 0.531 5.435 4.556 0.580 0.000 0.322 209 H C -0.569 174.178 175.328 -0.967 0.000 1.091 209 H CA -0.307 55.120 56.048 -1.034 0.000 1.291 209 H CB 1.552 30.192 29.762 -1.870 0.000 1.436 209 H HN 0.481 nan 8.280 nan 0.000 0.480 210 V N 2.472 121.982 119.914 -0.673 0.000 2.525 210 V HA 0.271 4.739 4.120 0.581 0.000 0.299 210 V C -0.063 175.985 176.094 -0.077 0.000 1.034 210 V CA -0.559 61.559 62.300 -0.303 0.000 0.863 210 V CB 1.763 33.410 31.823 -0.294 0.000 0.999 210 V HN 0.771 nan 8.190 nan 0.000 0.423 211 S N 2.676 118.502 115.700 0.209 0.000 2.546 211 S HA 0.748 5.567 4.470 0.581 0.000 0.274 211 S C 0.524 175.334 174.600 0.351 0.000 1.121 211 S CA 0.588 59.005 58.200 0.361 0.000 0.887 211 S CB 1.742 65.297 63.200 0.592 0.000 1.094 211 S HN 2.088 nan 8.310 nan 0.000 0.474 212 G N 2.241 111.178 108.800 0.229 0.000 2.159 212 G HA2 -0.175 4.134 3.960 0.581 0.000 0.227 212 G HA3 -0.175 4.134 3.960 0.581 0.000 0.227 212 G C -0.148 174.850 174.900 0.164 0.000 0.986 212 G CA 0.251 45.448 45.100 0.162 0.000 0.651 212 G HN 1.316 nan 8.290 nan 0.000 0.523 213 F N -0.396 119.629 119.950 0.124 0.000 2.375 213 F HA 0.838 5.714 4.527 0.582 0.000 0.333 213 F C -0.209 175.766 175.800 0.292 0.000 1.104 213 F CA -2.407 55.590 58.000 -0.006 0.000 1.149 213 F CB 0.852 39.588 39.000 -0.440 0.000 1.190 213 F HN 0.147 nan 8.300 nan 0.000 0.533 214 Y N 3.816 124.315 120.300 0.331 0.000 2.436 214 Y HA 0.441 5.339 4.550 0.580 0.000 0.327 214 Y C -2.822 173.395 175.900 0.529 0.000 1.138 214 Y CA -2.428 55.922 58.100 0.416 0.000 1.042 214 Y CB 2.336 40.943 38.460 0.246 0.000 1.302 214 Y HN 0.536 nan 8.280 nan 0.000 0.439 215 P HA 0.134 nan 4.420 nan 0.000 0.277 215 P C 0.010 177.284 177.300 -0.043 0.000 1.276 215 P CA -0.132 62.551 63.100 -0.695 0.000 0.788 215 P CB 1.377 32.834 31.700 -0.404 0.000 1.114 216 K N -0.209 120.043 120.400 -0.247 0.000 2.063 216 K HA -0.051 4.618 4.320 0.581 0.000 0.208 216 K C -1.208 175.360 176.600 -0.053 0.000 1.048 216 K CA 1.081 57.177 56.287 -0.319 0.000 0.928 216 K CB -1.687 30.289 32.500 -0.873 0.000 0.713 216 K HN 0.476 nan 8.250 nan 0.000 0.442 217 P HA -0.049 nan 4.420 nan 0.000 0.264 217 P C -1.102 176.280 177.300 0.137 0.000 1.193 217 P CA 0.345 63.436 63.100 -0.014 0.000 0.763 217 P CB 1.228 32.877 31.700 -0.084 0.000 0.810 218 V N 4.679 124.691 119.914 0.163 0.000 3.178 218 V HA 0.699 5.168 4.120 0.581 0.000 0.302 218 V C -2.158 174.011 176.094 0.125 0.000 1.262 218 V CA -0.730 61.622 62.300 0.086 0.000 1.030 218 V CB 2.163 33.793 31.823 -0.322 0.000 1.074 218 V HN 0.574 nan 8.190 nan 0.000 0.438 219 W N 4.730 125.954 121.300 -0.127 0.000 2.683 219 W HA 0.811 5.819 4.660 0.581 0.000 0.329 219 W C -1.724 174.684 176.519 -0.185 0.000 1.037 219 W CA -0.439 56.830 57.345 -0.127 0.000 1.232 219 W CB 1.934 31.336 29.460 -0.096 0.000 1.390 219 W HN 0.499 nan 8.180 nan 0.000 0.465 220 V N 7.763 127.230 119.914 -0.745 0.000 2.623 220 V HA 0.616 5.084 4.120 0.581 0.000 0.304 220 V C -0.443 175.039 176.094 -1.018 0.000 1.054 220 V CA -0.946 60.887 62.300 -0.779 0.000 0.882 220 V CB 1.644 33.133 31.823 -0.556 0.000 1.002 220 V HN 0.570 nan 8.190 nan 0.000 0.424 221 M N 3.439 122.422 119.600 -1.027 0.000 2.414 221 M HA 0.378 5.207 4.480 0.581 0.000 0.287 221 M C -1.940 174.031 176.300 -0.549 0.000 1.181 221 M CA -0.408 54.409 55.300 -0.806 0.000 0.933 221 M CB 2.648 34.611 32.600 -1.062 0.000 1.732 221 M HN 0.741 nan 8.290 nan 0.000 0.486 222 W N 4.393 125.506 121.300 -0.313 0.000 2.272 222 W HA 0.548 5.556 4.660 0.580 0.000 0.318 222 W C -0.021 176.406 176.519 -0.153 0.000 1.255 222 W CA -0.224 56.993 57.345 -0.213 0.000 1.200 222 W CB 0.829 30.172 29.460 -0.195 0.000 1.170 222 W HN 0.343 nan 8.180 nan 0.000 0.549 223 M N 2.904 122.584 119.600 0.134 0.000 2.619 223 M HA 0.439 5.268 4.480 0.581 0.000 0.297 223 M C -0.751 175.623 176.300 0.123 0.000 1.229 223 M CA -1.242 54.112 55.300 0.091 0.000 0.860 223 M CB 2.320 34.948 32.600 0.046 0.000 1.741 223 M HN 0.436 nan 8.290 nan 0.000 0.462 224 R N 0.346 120.905 120.500 0.099 0.000 2.407 224 R HA 0.529 5.217 4.340 0.581 0.000 0.298 224 R C 0.473 176.832 176.300 0.098 0.000 1.166 224 R CA 0.696 56.860 56.100 0.105 0.000 1.006 224 R CB 0.441 30.787 30.300 0.075 0.000 1.145 224 R HN 0.987 nan 8.270 nan 0.000 0.538 225 G N 3.402 112.277 108.800 0.125 0.000 2.565 225 G HA2 -0.364 3.945 3.960 0.581 0.000 0.295 225 G HA3 -0.364 3.945 3.960 0.581 0.000 0.295 225 G C 0.251 175.207 174.900 0.093 0.000 1.165 225 G CA 0.515 45.684 45.100 0.116 0.000 0.977 225 G HN 0.625 nan 8.290 nan 0.000 0.546 226 D N 1.336 121.781 120.400 0.075 0.000 2.360 226 D HA 0.119 5.107 4.640 0.581 0.000 0.210 226 D C 1.322 177.662 176.300 0.067 0.000 1.047 226 D CA 0.456 54.497 54.000 0.068 0.000 0.854 226 D CB 0.246 41.077 40.800 0.052 0.000 0.936 226 D HN 0.497 nan 8.370 nan 0.000 0.514 227 Q N 1.659 121.497 119.800 0.062 0.000 2.293 227 Q HA 0.058 4.747 4.340 0.581 0.000 0.263 227 Q C -0.369 175.669 176.000 0.064 0.000 1.002 227 Q CA -0.005 55.831 55.803 0.055 0.000 0.910 227 Q CB 0.727 29.490 28.738 0.042 0.000 1.185 227 Q HN 0.082 nan 8.270 nan 0.000 0.401 228 E N 2.917 123.158 120.200 0.069 0.000 2.344 228 E HA -0.002 4.697 4.350 0.581 0.000 0.270 228 E C -0.660 175.961 176.600 0.035 0.000 1.021 228 E CA -0.184 56.258 56.400 0.071 0.000 0.887 228 E CB 0.753 30.512 29.700 0.098 0.000 0.997 228 E HN 0.433 nan 8.360 nan 0.000 0.429 229 Q N 2.957 122.774 119.800 0.027 0.000 2.369 229 Q HA 0.015 4.704 4.340 0.581 0.000 0.247 229 Q C 0.520 176.491 176.000 -0.049 0.000 1.083 229 Q CA 0.267 56.065 55.803 -0.009 0.000 0.905 229 Q CB 0.818 29.558 28.738 0.005 0.000 1.305 229 Q HN 0.571 nan 8.270 nan 0.000 0.465 230 Q N 1.090 120.857 119.800 -0.055 0.000 2.297 230 Q HA -0.115 4.573 4.340 0.581 0.000 0.208 230 Q C 1.314 177.222 176.000 -0.154 0.000 0.981 230 Q CA 1.263 57.023 55.803 -0.073 0.000 0.876 230 Q CB 0.145 28.857 28.738 -0.043 0.000 0.921 230 Q HN 0.762 nan 8.270 nan 0.000 0.446 231 G N 0.337 109.012 108.800 -0.209 0.000 2.848 231 G HA2 -0.060 4.248 3.960 0.581 0.000 0.208 231 G HA3 -0.060 4.248 3.960 0.581 0.000 0.208 231 G C 0.257 174.796 174.900 -0.602 0.000 1.152 231 G CA -0.099 44.768 45.100 -0.389 0.000 0.789 231 G HN 0.127 nan 8.290 nan 0.000 0.531 232 T N 2.329 116.677 114.554 -0.344 0.000 2.829 232 T HA 0.121 4.820 4.350 0.581 0.000 0.293 232 T C -0.487 174.029 174.700 -0.307 0.000 0.970 232 T CA 0.374 62.338 62.100 -0.226 0.000 1.168 232 T CB 0.280 69.107 68.868 -0.068 0.000 0.911 232 T HN 0.206 nan 8.240 nan 0.000 0.535 233 H N 3.114 122.157 119.070 -0.046 0.000 2.587 233 H HA 0.319 5.224 4.556 0.581 0.000 0.325 233 H C 0.315 175.597 175.328 -0.078 0.000 1.012 233 H CA -0.606 55.406 56.048 -0.060 0.000 1.213 233 H CB 0.905 30.631 29.762 -0.060 0.000 1.431 233 H HN 0.448 nan 8.280 nan 0.000 0.492 234 R N 1.919 122.429 120.500 0.016 0.000 2.390 234 R HA 0.343 5.031 4.340 0.581 0.000 0.291 234 R C 0.404 176.660 176.300 -0.074 0.000 1.070 234 R CA -0.398 55.649 56.100 -0.088 0.000 1.014 234 R CB 0.713 30.932 30.300 -0.136 0.000 1.007 234 R HN 0.774 nan 8.270 nan 0.000 0.466 235 G N 2.102 110.837 108.800 -0.108 0.000 2.535 235 G HA2 0.054 4.363 3.960 0.581 0.000 0.282 235 G HA3 0.054 4.363 3.960 0.581 0.000 0.282 235 G C -0.611 174.233 174.900 -0.092 0.000 1.350 235 G CA -0.548 44.513 45.100 -0.066 0.000 1.039 235 G HN 0.607 nan 8.290 nan 0.000 0.509 236 D N -0.818 119.574 120.400 -0.013 0.000 2.344 236 D HA 0.257 5.245 4.640 0.581 0.000 0.244 236 D C -0.310 176.002 176.300 0.020 0.000 1.134 236 D CA 0.189 54.210 54.000 0.035 0.000 0.930 236 D CB 0.767 41.627 40.800 0.100 0.000 1.175 236 D HN 0.046 nan 8.370 nan 0.000 0.437 237 F N 0.592 120.581 119.950 0.064 0.000 2.467 237 F HA 0.217 5.092 4.527 0.580 0.000 0.362 237 F C 0.477 176.470 175.800 0.320 0.000 1.090 237 F CA -0.217 57.850 58.000 0.111 0.000 1.202 237 F CB 0.404 39.240 39.000 -0.273 0.000 1.113 237 F HN -0.108 nan 8.300 nan 0.000 0.541 238 L N 6.292 127.901 121.223 0.643 0.000 2.346 238 L HA 0.482 5.171 4.340 0.581 0.000 0.276 238 L C -2.350 174.830 176.870 0.517 0.000 1.006 238 L CA -2.216 52.931 54.840 0.511 0.000 0.817 238 L CB 2.074 44.334 42.059 0.336 0.000 1.272 238 L HN 0.335 nan 8.230 nan 0.000 0.421 239 P HA 0.167 nan 4.420 nan 0.000 0.279 239 P C -1.209 176.029 177.300 -0.103 0.000 1.239 239 P CA -0.504 62.468 63.100 -0.214 0.000 0.789 239 P CB 1.229 32.766 31.700 -0.272 0.000 0.933 240 N N 0.801 119.401 118.700 -0.166 0.000 2.476 240 N HA 0.269 5.357 4.740 0.581 0.000 0.275 240 N C 1.276 176.719 175.510 -0.111 0.000 1.190 240 N CA -0.495 52.508 53.050 -0.078 0.000 0.977 240 N CB 0.963 39.432 38.487 -0.029 0.000 1.200 240 N HN 0.372 nan 8.380 nan 0.000 0.515 241 A N 0.046 122.828 122.820 -0.063 0.000 2.119 241 A HA -0.114 4.555 4.320 0.581 0.000 0.217 241 A C 0.777 178.320 177.584 -0.068 0.000 1.153 241 A CA 1.095 53.098 52.037 -0.056 0.000 0.692 241 A CB -0.259 18.721 19.000 -0.034 0.000 0.799 241 A HN 0.708 nan 8.150 nan 0.000 0.458 242 D N -0.561 119.794 120.400 -0.074 0.000 2.491 242 D HA 0.089 5.078 4.640 0.581 0.000 0.228 242 D C -0.187 176.046 176.300 -0.112 0.000 1.183 242 D CA -0.014 53.942 54.000 -0.074 0.000 0.827 242 D CB -0.903 39.870 40.800 -0.044 0.000 0.989 242 D HN 0.477 nan 8.370 nan 0.000 0.494 243 E N -0.378 119.728 120.200 -0.157 0.000 2.320 243 E HA -0.179 4.520 4.350 0.581 0.000 0.234 243 E C -0.388 176.073 176.600 -0.232 0.000 1.183 243 E CA 0.926 57.196 56.400 -0.217 0.000 0.713 243 E CB -2.005 27.576 29.700 -0.197 0.000 1.226 243 E HN 0.718 nan 8.360 nan 0.000 0.382 244 T N -3.755 110.654 114.554 -0.241 0.000 2.831 244 T HA 0.706 5.405 4.350 0.581 0.000 0.287 244 T C -0.510 173.941 174.700 -0.415 0.000 1.070 244 T CA -0.947 61.059 62.100 -0.157 0.000 1.010 244 T CB 1.462 70.312 68.868 -0.029 0.000 1.264 244 T HN 0.241 nan 8.240 nan 0.000 0.532 245 W N -0.510 120.606 121.300 -0.307 0.000 2.736 245 W HA 0.706 5.714 4.660 0.579 0.000 0.355 245 W C -1.182 175.098 176.519 -0.399 0.000 1.102 245 W CA -1.019 56.066 57.345 -0.433 0.000 1.164 245 W CB 1.604 30.613 29.460 -0.753 0.000 1.422 245 W HN 0.821 nan 8.180 nan 0.000 0.572 246 Y N 2.567 122.980 120.300 0.189 0.000 2.442 246 Y HA 0.701 5.600 4.550 0.581 0.000 0.344 246 Y C -1.692 174.384 175.900 0.293 0.000 0.976 246 Y CA -1.304 56.942 58.100 0.244 0.000 1.040 246 Y CB 1.268 39.850 38.460 0.203 0.000 1.228 246 Y HN 0.357 nan 8.280 nan 0.000 0.451 247 L N 6.238 127.366 121.223 -0.158 0.000 2.472 247 L HA 0.491 5.180 4.340 0.581 0.000 0.260 247 L C -1.780 174.787 176.870 -0.506 0.000 0.963 247 L CA -0.340 54.353 54.840 -0.244 0.000 0.829 247 L CB 2.354 44.247 42.059 -0.276 0.000 1.348 247 L HN 0.769 nan 8.230 nan 0.000 0.408 248 Q N 3.843 123.443 119.800 -0.333 0.000 2.377 248 Q HA 0.950 5.639 4.340 0.581 0.000 0.271 248 Q C -1.605 174.240 176.000 -0.259 0.000 1.077 248 Q CA -0.945 54.646 55.803 -0.353 0.000 0.820 248 Q CB 2.439 31.018 28.738 -0.266 0.000 1.347 248 Q HN 0.860 nan 8.270 nan 0.000 0.444 249 A N 1.650 124.318 122.820 -0.252 0.000 2.343 249 A HA 0.703 5.371 4.320 0.581 0.000 0.308 249 A C -0.475 177.173 177.584 0.107 0.000 1.092 249 A CA -0.431 51.536 52.037 -0.116 0.000 0.751 249 A CB 1.678 20.550 19.000 -0.213 0.000 1.203 249 A HN 0.833 nan 8.150 nan 0.000 0.452 250 T N -0.394 114.214 114.554 0.090 0.000 2.932 250 T HA 0.751 5.449 4.350 0.581 0.000 0.289 250 T C -0.916 173.709 174.700 -0.126 0.000 1.039 250 T CA -0.690 61.431 62.100 0.036 0.000 1.024 250 T CB 1.401 70.257 68.868 -0.020 0.000 1.090 250 T HN 1.243 nan 8.240 nan 0.000 0.496 251 L N 1.636 122.619 121.223 -0.400 0.000 2.476 251 L HA 0.550 5.238 4.340 0.581 0.000 0.269 251 L C -1.726 174.886 176.870 -0.429 0.000 0.965 251 L CA -0.364 54.160 54.840 -0.528 0.000 0.845 251 L CB 1.961 43.419 42.059 -1.000 0.000 1.259 251 L HN 0.711 nan 8.230 nan 0.000 0.403 252 D N 3.725 123.968 120.400 -0.261 0.000 2.317 252 D HA 0.502 5.490 4.640 0.581 0.000 0.252 252 D C -0.211 175.976 176.300 -0.189 0.000 1.174 252 D CA 0.485 54.376 54.000 -0.182 0.000 0.866 252 D CB 1.336 42.079 40.800 -0.095 0.000 1.127 252 D HN 0.434 nan 8.370 nan 0.000 0.467 253 V N -0.646 119.157 119.914 -0.185 0.000 3.040 253 V HA 0.560 5.029 4.120 0.581 0.000 0.312 253 V C -0.360 175.667 176.094 -0.113 0.000 1.115 253 V CA -1.031 61.163 62.300 -0.178 0.000 0.998 253 V CB 2.191 33.818 31.823 -0.327 0.000 1.042 253 V HN 0.324 nan 8.190 nan 0.000 0.433 254 E N 1.968 122.071 120.200 -0.162 0.000 2.283 254 E HA 0.584 5.282 4.350 0.581 0.000 0.278 254 E C 0.190 176.641 176.600 -0.248 0.000 1.027 254 E CA -0.361 55.840 56.400 -0.332 0.000 0.843 254 E CB 1.798 31.311 29.700 -0.312 0.000 1.062 254 E HN 1.123 nan 8.360 nan 0.000 0.401 255 A N 2.181 124.855 122.820 -0.245 0.000 2.546 255 A HA 0.355 5.023 4.320 0.581 0.000 0.243 255 A C 1.079 178.596 177.584 -0.111 0.000 1.063 255 A CA 0.796 52.743 52.037 -0.150 0.000 0.757 255 A CB -0.398 18.536 19.000 -0.110 0.000 0.991 255 A HN 0.847 nan 8.150 nan 0.000 0.503 256 G N 1.355 110.113 108.800 -0.071 0.000 2.303 256 G HA2 -0.140 4.168 3.960 0.581 0.000 0.260 256 G HA3 -0.140 4.168 3.960 0.581 0.000 0.260 256 G C 0.068 174.937 174.900 -0.053 0.000 1.106 256 G CA 0.667 45.744 45.100 -0.038 0.000 0.900 256 G HN 1.230 nan 8.290 nan 0.000 0.495 257 E N -1.729 118.424 120.200 -0.078 0.000 2.566 257 E HA 0.119 4.817 4.350 0.581 0.000 0.193 257 E C 1.584 178.112 176.600 -0.119 0.000 0.945 257 E CA 0.712 57.058 56.400 -0.090 0.000 1.449 257 E CB 0.189 29.815 29.700 -0.123 0.000 1.654 257 E HN 0.324 nan 8.360 nan 0.000 0.844 258 E N 1.122 121.218 120.200 -0.173 0.000 2.106 258 E HA 0.041 4.740 4.350 0.581 0.000 0.192 258 E C 0.715 177.336 176.600 0.035 0.000 0.984 258 E CA 0.924 57.135 56.400 -0.315 0.000 0.806 258 E CB -0.055 29.212 29.700 -0.722 0.000 0.750 258 E HN 0.296 nan 8.360 nan 0.000 0.458 259 A N 0.252 123.168 122.820 0.160 0.000 2.565 259 A HA 0.361 5.030 4.320 0.581 0.000 0.237 259 A C 1.533 179.215 177.584 0.163 0.000 1.053 259 A CA 0.812 52.979 52.037 0.216 0.000 0.755 259 A CB -0.503 18.584 19.000 0.145 0.000 0.980 259 A HN 0.435 nan 8.150 nan 0.000 0.506 260 G N 1.029 109.957 108.800 0.213 0.000 2.299 260 G HA2 -0.217 4.092 3.960 0.581 0.000 0.237 260 G HA3 -0.217 4.092 3.960 0.581 0.000 0.237 260 G C 0.284 175.335 174.900 0.252 0.000 1.027 260 G CA 0.290 45.508 45.100 0.196 0.000 0.619 260 G HN 0.842 nan 8.290 nan 0.000 0.513 261 L N 1.294 122.670 121.223 0.256 0.000 2.417 261 L HA 0.618 5.307 4.340 0.581 0.000 0.268 261 L C 0.695 177.805 176.870 0.399 0.000 1.158 261 L CA 0.158 55.171 54.840 0.289 0.000 0.819 261 L CB 1.368 43.538 42.059 0.185 0.000 1.112 261 L HN 0.611 nan 8.230 nan 0.000 0.458 262 A N 1.986 124.984 122.820 0.295 0.000 2.549 262 A HA 0.493 5.161 4.320 0.581 0.000 0.297 262 A C -1.349 176.088 177.584 -0.245 0.000 1.061 262 A CA -0.501 51.527 52.037 -0.016 0.000 0.690 262 A CB 1.651 20.415 19.000 -0.394 0.000 1.287 262 A HN 0.735 nan 8.150 nan 0.000 0.402 263 c N 1.858 120.087 118.600 -0.618 0.000 2.295 263 c HA 0.789 5.707 4.570 0.581 0.000 0.331 263 c C 0.348 174.105 174.090 -0.554 0.000 1.280 263 c CA -0.388 55.384 56.329 -0.928 0.000 1.746 263 c CB -0.227 41.530 42.510 -1.254 0.000 2.328 263 c HN 0.899 nan 8.230 nan 0.000 0.521 264 R N 4.394 124.613 120.500 -0.469 0.000 2.514 264 R HA 0.768 5.457 4.340 0.581 0.000 0.301 264 R C -1.567 174.576 176.300 -0.263 0.000 0.962 264 R CA -0.400 55.540 56.100 -0.265 0.000 0.882 264 R CB 1.388 31.646 30.300 -0.070 0.000 1.143 264 R HN 0.646 nan 8.270 nan 0.000 0.452 265 V N 4.617 124.452 119.914 -0.132 0.000 2.487 265 V HA 0.410 4.878 4.120 0.581 0.000 0.298 265 V C -0.543 175.594 176.094 0.071 0.000 1.028 265 V CA -0.795 61.449 62.300 -0.093 0.000 0.860 265 V CB 1.777 33.506 31.823 -0.158 0.000 0.991 265 V HN 0.747 nan 8.190 nan 0.000 0.427 266 K N 3.011 123.526 120.400 0.192 0.000 2.270 266 K HA 0.736 5.405 4.320 0.581 0.000 0.255 266 K C -1.271 175.419 176.600 0.149 0.000 0.936 266 K CA -0.865 55.527 56.287 0.174 0.000 0.809 266 K CB 2.146 34.755 32.500 0.182 0.000 1.131 266 K HN 0.869 nan 8.250 nan 0.000 0.427 267 H N -0.376 118.695 119.070 0.002 0.000 3.079 267 H HA 0.053 4.957 4.556 0.581 0.000 0.356 267 H C 0.643 175.983 175.328 0.021 0.000 1.221 267 H CA -0.295 55.748 56.048 -0.008 0.000 1.185 267 H CB 1.496 31.242 29.762 -0.027 0.000 1.882 267 H HN 0.535 nan 8.280 nan 0.000 0.543 268 S N 1.519 116.891 115.700 -0.546 0.000 2.402 268 S HA -0.230 4.588 4.470 0.581 0.000 0.233 268 S C 1.832 176.396 174.600 -0.061 0.000 1.030 268 S CA 1.537 59.566 58.200 -0.284 0.000 1.003 268 S CB -0.593 62.413 63.200 -0.324 0.000 0.813 268 S HN 0.628 nan 8.310 nan 0.000 0.477 269 S N 1.464 117.243 115.700 0.132 0.000 2.522 269 S HA 0.210 5.029 4.470 0.581 0.000 0.227 269 S C 1.651 176.356 174.600 0.175 0.000 0.986 269 S CA 0.384 58.729 58.200 0.241 0.000 0.929 269 S CB -0.671 62.777 63.200 0.413 0.000 0.769 269 S HN 0.553 nan 8.310 nan 0.000 0.529 270 L N 0.901 122.218 121.223 0.157 0.000 2.375 270 L HA 0.271 4.960 4.340 0.581 0.000 0.215 270 L C 1.813 178.721 176.870 0.063 0.000 1.108 270 L CA 0.362 55.266 54.840 0.106 0.000 0.830 270 L CB -1.020 41.103 42.059 0.106 0.000 0.959 270 L HN 0.542 nan 8.230 nan 0.000 0.457 271 G N 0.459 109.285 108.800 0.043 0.000 2.323 271 G HA2 -0.174 4.134 3.960 0.581 0.000 0.292 271 G HA3 -0.174 4.134 3.960 0.581 0.000 0.292 271 G C 0.955 175.864 174.900 0.015 0.000 1.040 271 G CA 0.495 45.608 45.100 0.022 0.000 0.942 271 G HN 0.687 nan 8.290 nan 0.000 0.506 272 G N -1.439 107.367 108.800 0.011 0.000 2.213 272 G HA2 -0.247 4.061 3.960 0.581 0.000 0.226 272 G HA3 -0.247 4.061 3.960 0.581 0.000 0.226 272 G C 0.436 175.345 174.900 0.016 0.000 0.992 272 G CA 0.896 45.999 45.100 0.005 0.000 0.632 272 G HN 1.268 nan 8.290 nan 0.000 0.511 273 Q N 1.797 121.614 119.800 0.028 0.000 3.091 273 Q HA 0.318 5.006 4.340 0.581 0.000 0.301 273 Q C -0.533 175.490 176.000 0.039 0.000 1.337 273 Q CA -0.499 55.324 55.803 0.034 0.000 1.083 273 Q CB 0.025 28.786 28.738 0.039 0.000 1.477 273 Q HN 0.453 nan 8.270 nan 0.000 0.537 274 D N 1.199 121.619 120.400 0.034 0.000 2.419 274 D HA 0.003 4.992 4.640 0.581 0.000 0.236 274 D C 0.146 176.459 176.300 0.021 0.000 1.165 274 D CA 0.534 54.556 54.000 0.036 0.000 0.882 274 D CB 0.836 41.661 40.800 0.041 0.000 1.201 274 D HN 0.413 nan 8.370 nan 0.000 0.443 275 I N 1.644 122.215 120.570 0.002 0.000 2.395 275 I HA 0.200 4.718 4.170 0.581 0.000 0.289 275 I C 0.243 176.312 176.117 -0.079 0.000 1.023 275 I CA -0.168 61.117 61.300 -0.026 0.000 1.350 275 I CB 0.511 38.488 38.000 -0.038 0.000 1.409 275 I HN 0.046 nan 8.210 nan 0.000 0.507 276 I N 7.689 128.200 120.570 -0.098 0.000 2.476 276 I HA 0.335 4.854 4.170 0.581 0.000 0.281 276 I C -0.779 175.168 176.117 -0.283 0.000 1.040 276 I CA -0.359 60.803 61.300 -0.231 0.000 1.094 276 I CB 1.304 39.163 38.000 -0.235 0.000 1.219 276 I HN 0.343 nan 8.210 nan 0.000 0.450 277 L N 6.661 127.697 121.223 -0.312 0.000 2.280 277 L HA 0.453 5.142 4.340 0.581 0.000 0.287 277 L C -0.893 175.867 176.870 -0.183 0.000 1.023 277 L CA -0.714 54.024 54.840 -0.171 0.000 0.819 277 L CB 0.878 42.879 42.059 -0.097 0.000 1.212 277 L HN 0.415 nan 8.230 nan 0.000 0.420 278 Y N 2.213 122.554 120.300 0.067 0.000 2.335 278 Y HA 0.071 4.970 4.550 0.581 0.000 0.331 278 Y C 0.527 176.545 175.900 0.196 0.000 1.094 278 Y CA -0.115 58.066 58.100 0.136 0.000 1.253 278 Y CB 0.733 39.252 38.460 0.099 0.000 1.203 278 Y HN 0.568 nan 8.280 nan 0.000 0.508 279 W N 0.000 121.466 121.300 0.277 0.000 2.388 279 W HA 0.000 5.008 4.660 0.580 0.000 0.303 279 W CA 0.000 57.488 57.345 0.239 0.000 1.226 279 W CB 0.000 29.600 29.460 0.234 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535