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 3owk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKDQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 G N 2.687 111.506 108.800 0.032 0.000 2.803 3 G HA2 0.566 4.645 3.960 0.197 0.000 0.177 3 G HA3 0.566 4.645 3.960 0.197 0.000 0.177 3 G C -2.396 172.546 174.900 0.070 0.000 1.629 3 G CA -0.516 44.611 45.100 0.044 0.000 1.077 3 G HN 0.487 nan 8.290 nan 0.000 0.556 4 P HA 0.311 nan 4.420 nan 0.000 0.274 4 P C -0.442 176.975 177.300 0.195 0.000 1.231 4 P CA -0.397 62.810 63.100 0.179 0.000 0.790 4 P CB 1.365 33.225 31.700 0.266 0.000 0.951 5 V N 4.587 124.640 119.914 0.231 0.000 2.555 5 V HA 0.139 4.378 4.120 0.197 0.000 0.286 5 V C -1.539 174.773 176.094 0.363 0.000 1.044 5 V CA -1.110 61.317 62.300 0.212 0.000 1.026 5 V CB 0.160 32.046 31.823 0.105 0.000 0.981 5 V HN 0.649 nan 8.190 nan 0.000 0.480 6 P HA 0.215 nan 4.420 nan 0.000 0.272 6 P C -0.560 176.972 177.300 0.386 0.000 1.230 6 P CA -0.103 63.169 63.100 0.287 0.000 0.788 6 P CB 0.994 32.786 31.700 0.153 0.000 0.949 7 S N 0.742 116.688 115.700 0.411 0.000 2.569 7 S HA 0.669 5.257 4.470 0.197 0.000 0.280 7 S C -1.100 173.707 174.600 0.345 0.000 1.111 7 S CA -0.781 57.694 58.200 0.457 0.000 0.887 7 S CB 1.005 64.606 63.200 0.669 0.000 1.095 7 S HN 0.274 nan 8.310 nan 0.000 0.476 8 R N 1.285 121.979 120.500 0.324 0.000 2.725 8 R HA 0.621 5.080 4.340 0.197 0.000 0.277 8 R C -0.436 176.024 176.300 0.266 0.000 0.987 8 R CA -0.703 55.587 56.100 0.317 0.000 0.901 8 R CB 1.404 31.854 30.300 0.250 0.000 1.207 8 R HN 0.811 nan 8.270 nan 0.000 0.463 9 A N 1.946 124.889 122.820 0.205 0.000 2.531 9 A HA 0.083 4.522 4.320 0.197 0.000 0.236 9 A C 0.919 178.585 177.584 0.136 0.000 1.062 9 A CA 0.205 52.279 52.037 0.061 0.000 0.760 9 A CB 0.284 19.181 19.000 -0.173 0.000 0.995 9 A HN 0.664 nan 8.150 nan 0.000 0.501 10 R N 0.380 120.943 120.500 0.104 0.000 2.297 10 R HA 0.111 4.570 4.340 0.197 0.000 0.197 10 R C 0.098 176.407 176.300 0.014 0.000 0.943 10 R CA 0.978 57.121 56.100 0.072 0.000 1.038 10 R CB -0.250 30.086 30.300 0.061 0.000 0.957 10 R HN 0.728 nan 8.270 nan 0.000 0.484 11 V N -4.355 115.553 119.914 -0.011 0.000 3.007 11 V HA 0.340 4.578 4.120 0.197 0.000 0.311 11 V C -0.702 175.349 176.094 -0.072 0.000 1.120 11 V CA -1.320 60.856 62.300 -0.207 0.000 0.980 11 V CB 1.394 32.922 31.823 -0.492 0.000 1.033 11 V HN 0.362 nan 8.190 nan 0.000 0.429 12 Y N 0.587 120.922 120.300 0.058 0.000 3.491 12 Y HA -0.254 4.407 4.550 0.186 0.000 0.215 12 Y C 1.545 177.623 175.900 0.296 0.000 1.219 12 Y CA 0.997 59.151 58.100 0.090 0.000 1.485 12 Y CB -2.932 35.449 38.460 -0.132 0.000 1.450 12 Y HN 0.906 nan 8.280 nan 0.000 0.603 13 T N -1.614 113.164 114.554 0.373 0.000 2.777 13 T HA -0.140 4.329 4.350 0.197 0.000 0.266 13 T C 1.155 176.099 174.700 0.407 0.000 1.040 13 T CA 1.687 64.052 62.100 0.442 0.000 1.141 13 T CB 0.016 69.061 68.868 0.295 0.000 0.868 13 T HN 0.421 nan 8.240 nan 0.000 0.444 14 D N 0.962 121.547 120.400 0.309 0.000 2.440 14 D HA 0.163 4.921 4.640 0.197 0.000 0.216 14 D C 2.108 178.574 176.300 0.277 0.000 1.150 14 D CA 0.077 54.220 54.000 0.238 0.000 0.832 14 D CB 0.311 41.255 40.800 0.240 0.000 0.992 14 D HN 0.363 nan 8.370 nan 0.000 0.502 15 V N -0.453 119.635 119.914 0.290 0.000 2.324 15 V HA -0.268 3.970 4.120 0.197 0.000 0.250 15 V C 1.770 177.963 176.094 0.166 0.000 1.060 15 V CA 1.502 63.937 62.300 0.225 0.000 1.042 15 V CB -0.543 31.385 31.823 0.174 0.000 0.650 15 V HN 0.050 nan 8.190 nan 0.000 0.450 16 N N 1.088 119.873 118.700 0.142 0.000 2.270 16 N HA -0.098 4.761 4.740 0.197 0.000 0.181 16 N C 2.123 177.668 175.510 0.058 0.000 1.016 16 N CA 2.105 55.220 53.050 0.108 0.000 0.870 16 N CB -0.505 37.950 38.487 -0.054 0.000 0.979 16 N HN 0.850 nan 8.380 nan 0.000 0.431 17 T N -1.481 113.058 114.554 -0.025 0.000 2.962 17 T HA -0.088 4.380 4.350 0.197 0.000 0.270 17 T C 1.282 175.912 174.700 -0.117 0.000 1.088 17 T CA 0.995 63.022 62.100 -0.122 0.000 1.127 17 T CB -0.275 68.459 68.868 -0.224 0.000 0.883 17 T HN 0.263 nan 8.240 nan 0.000 0.493 18 H N 0.486 119.616 119.070 0.099 0.000 2.539 18 H HA 0.369 5.043 4.556 0.197 0.000 0.269 18 H C 0.839 176.224 175.328 0.096 0.000 0.980 18 H CA -0.021 56.078 56.048 0.085 0.000 1.152 18 H CB 0.328 30.124 29.762 0.055 0.000 1.407 18 H HN 0.398 nan 8.280 nan 0.000 0.564 19 R N 1.623 122.268 120.500 0.243 0.000 2.573 19 R HA 0.249 4.708 4.340 0.197 0.000 0.272 19 R C -2.251 174.192 176.300 0.239 0.000 1.009 19 R CA -1.699 54.520 56.100 0.199 0.000 1.059 19 R CB 0.442 30.832 30.300 0.149 0.000 1.112 19 R HN 0.046 nan 8.270 nan 0.000 0.517 20 P HA 0.038 nan 4.420 nan 0.000 0.271 20 P C 0.052 177.258 177.300 -0.155 0.000 1.218 20 P CA -0.128 62.989 63.100 0.027 0.000 0.780 20 P CB 0.759 32.461 31.700 0.003 0.000 0.901 21 R N 3.517 123.848 120.500 -0.281 0.000 2.159 21 R HA -0.264 4.195 4.340 0.197 0.000 0.252 21 R C 1.974 177.676 176.300 -0.997 0.000 1.144 21 R CA 2.560 58.174 56.100 -0.809 0.000 0.961 21 R CB -0.766 29.259 30.300 -0.458 0.000 0.877 21 R HN 0.579 nan 8.270 nan 0.000 0.444 22 E N -0.658 119.260 120.200 -0.471 0.000 2.160 22 E HA -0.281 4.188 4.350 0.197 0.000 0.195 22 E C 1.977 178.421 176.600 -0.261 0.000 0.991 22 E CA 1.536 57.751 56.400 -0.309 0.000 0.810 22 E CB -0.973 28.647 29.700 -0.132 0.000 0.742 22 E HN 0.649 nan 8.360 nan 0.000 0.466 23 Y N 1.946 122.053 120.300 -0.322 0.000 2.165 23 Y HA -0.232 4.435 4.550 0.196 0.000 0.286 23 Y C 2.057 177.852 175.900 -0.176 0.000 1.155 23 Y CA 2.488 60.510 58.100 -0.131 0.000 1.164 23 Y CB -0.223 38.258 38.460 0.035 0.000 0.978 23 Y HN 0.275 nan 8.280 nan 0.000 0.513 24 W N -1.383 119.795 121.300 -0.202 0.000 2.998 24 W HA 0.258 5.036 4.660 0.197 0.000 0.336 24 W C -0.126 176.041 176.519 -0.586 0.000 1.112 24 W CA 0.238 57.069 57.345 -0.857 0.000 1.682 24 W CB -0.546 28.608 29.460 -0.509 0.000 1.065 24 W HN 0.065 nan 8.180 nan 0.000 0.570 25 D N 2.215 122.253 120.400 -0.604 0.000 2.619 25 D HA 0.007 4.765 4.640 0.197 0.000 0.224 25 D C 1.346 177.479 176.300 -0.279 0.000 1.133 25 D CA -0.563 53.166 54.000 -0.451 0.000 1.017 25 D CB -0.592 39.791 40.800 -0.695 0.000 1.077 25 D HN 0.255 nan 8.370 nan 0.000 0.503 26 Y N 0.340 120.587 120.300 -0.087 0.000 2.333 26 Y HA -0.068 4.600 4.550 0.197 0.000 0.290 26 Y C 1.543 177.469 175.900 0.043 0.000 1.144 26 Y CA 0.754 58.852 58.100 -0.003 0.000 1.228 26 Y CB -0.504 38.014 38.460 0.096 0.000 0.985 26 Y HN 0.137 nan 8.280 nan 0.000 0.542 27 E N 0.795 120.795 120.200 -0.334 0.000 2.209 27 E HA -0.135 4.333 4.350 0.197 0.000 0.196 27 E C 1.838 178.413 176.600 -0.041 0.000 0.993 27 E CA 1.597 57.910 56.400 -0.146 0.000 0.819 27 E CB -0.135 29.414 29.700 -0.251 0.000 0.745 27 E HN 0.478 nan 8.360 nan 0.000 0.477 28 S N -0.652 115.006 115.700 -0.070 0.000 2.575 28 S HA 0.010 4.598 4.470 0.197 0.000 0.215 28 S C 0.182 174.777 174.600 -0.008 0.000 0.966 28 S CA -0.284 57.884 58.200 -0.054 0.000 0.911 28 S CB -0.090 63.045 63.200 -0.109 0.000 0.780 28 S HN 0.330 nan 8.310 nan 0.000 0.514 29 H N 1.638 120.679 119.070 -0.049 0.000 2.886 29 H HA 0.294 4.969 4.556 0.198 0.000 0.329 29 H C -0.567 174.741 175.328 -0.032 0.000 1.044 29 H CA 0.284 56.309 56.048 -0.039 0.000 1.456 29 H CB 0.400 30.156 29.762 -0.011 0.000 1.464 29 H HN -0.105 nan 8.280 nan 0.000 0.573 30 V N 7.061 126.622 119.914 -0.587 0.000 2.370 30 V HA 0.129 4.367 4.120 0.197 0.000 0.279 30 V C -0.223 175.503 176.094 -0.613 0.000 1.029 30 V CA -0.799 61.257 62.300 -0.407 0.000 0.870 30 V CB 1.413 33.100 31.823 -0.225 0.000 0.984 30 V HN 0.601 nan 8.190 nan 0.000 0.451 31 V N 4.878 124.563 119.914 -0.381 0.000 2.555 31 V HA 0.143 4.382 4.120 0.197 0.000 0.286 31 V C 0.512 176.264 176.094 -0.570 0.000 1.044 31 V CA -0.167 61.831 62.300 -0.503 0.000 1.026 31 V CB 1.240 32.635 31.823 -0.712 0.000 0.981 31 V HN 0.969 nan 8.190 nan 0.000 0.480 32 E N 4.554 124.484 120.200 -0.450 0.000 2.167 32 E HA 0.217 4.685 4.350 0.197 0.000 0.284 32 E C -1.356 175.034 176.600 -0.349 0.000 1.016 32 E CA -0.567 55.663 56.400 -0.283 0.000 0.817 32 E CB 0.598 30.220 29.700 -0.131 0.000 1.080 32 E HN 0.623 nan 8.360 nan 0.000 0.397 33 W N 3.208 124.508 121.300 0.001 0.000 2.390 33 W HA 0.501 5.280 4.660 0.199 0.000 0.312 33 W C 0.754 177.283 176.519 0.017 0.000 1.123 33 W CA -0.641 56.709 57.345 0.009 0.000 1.202 33 W CB 1.551 31.015 29.460 0.006 0.000 1.251 33 W HN 0.632 nan 8.180 nan 0.000 0.511 34 G N 1.200 110.157 108.800 0.261 0.000 2.606 34 G HA2 0.283 4.362 3.960 0.197 0.000 0.262 34 G HA3 0.283 4.362 3.960 0.197 0.000 0.262 34 G C -0.892 174.121 174.900 0.189 0.000 1.394 34 G CA -1.049 44.164 45.100 0.188 0.000 1.044 34 G HN 0.586 nan 8.290 nan 0.000 0.553 35 N N 0.206 118.990 118.700 0.139 0.000 2.469 35 N HA 0.192 5.050 4.740 0.197 0.000 0.253 35 N C 1.034 176.602 175.510 0.096 0.000 0.970 35 N CA -0.293 52.806 53.050 0.082 0.000 0.940 35 N CB 1.807 40.302 38.487 0.015 0.000 1.128 35 N HN 0.566 nan 8.380 nan 0.000 0.503 36 Q N 1.903 121.773 119.800 0.117 0.000 2.234 36 Q HA -0.216 4.243 4.340 0.197 0.000 0.206 36 Q C 0.578 176.627 176.000 0.082 0.000 0.980 36 Q CA 1.858 57.755 55.803 0.157 0.000 0.869 36 Q CB -0.354 28.444 28.738 0.101 0.000 0.912 36 Q HN 0.631 nan 8.270 nan 0.000 0.436 37 D N 0.141 120.540 120.400 -0.000 0.000 2.350 37 D HA -0.171 4.587 4.640 0.197 0.000 0.216 37 D C 0.662 176.886 176.300 -0.127 0.000 0.968 37 D CA 0.982 54.955 54.000 -0.045 0.000 0.894 37 D CB -0.199 40.575 40.800 -0.042 0.000 0.909 37 D HN 0.222 nan 8.370 nan 0.000 0.520 38 D N -0.631 119.611 120.400 -0.263 0.000 2.264 38 D HA -0.090 4.668 4.640 0.197 0.000 0.208 38 D C -0.225 175.675 176.300 -0.667 0.000 0.966 38 D CA 0.789 54.457 54.000 -0.554 0.000 0.864 38 D CB -0.062 40.209 40.800 -0.881 0.000 0.933 38 D HN 0.408 nan 8.370 nan 0.000 0.499 39 Y N 0.231 120.529 120.300 -0.004 0.000 2.352 39 Y HA 0.365 5.034 4.550 0.198 0.000 0.339 39 Y C 0.483 176.371 175.900 -0.019 0.000 0.992 39 Y CA -0.874 57.223 58.100 -0.006 0.000 1.100 39 Y CB 1.497 39.957 38.460 -0.001 0.000 1.192 39 Y HN -0.341 nan 8.280 nan 0.000 0.458 40 Q N 4.314 124.185 119.800 0.117 0.000 2.348 40 Q HA 0.424 4.883 4.340 0.197 0.000 0.265 40 Q C -1.251 174.781 176.000 0.053 0.000 0.998 40 Q CA -0.673 55.162 55.803 0.054 0.000 0.831 40 Q CB 1.123 29.875 28.738 0.025 0.000 1.251 40 Q HN 0.779 nan 8.270 nan 0.000 0.456 41 L N 3.648 124.872 121.223 0.002 0.000 2.490 41 L HA 0.041 4.499 4.340 0.197 0.000 0.274 41 L C 0.736 177.631 176.870 0.042 0.000 1.201 41 L CA -0.145 54.687 54.840 -0.014 0.000 0.869 41 L CB 0.620 42.553 42.059 -0.210 0.000 1.123 41 L HN 0.584 nan 8.230 nan 0.000 0.484 42 V N 2.140 122.115 119.914 0.102 0.000 2.996 42 V HA 0.203 4.442 4.120 0.197 0.000 0.235 42 V C 0.445 176.615 176.094 0.126 0.000 1.205 42 V CA 0.245 62.600 62.300 0.092 0.000 1.225 42 V CB 0.489 32.353 31.823 0.068 0.000 0.995 42 V HN 0.772 nan 8.190 nan 0.000 0.484 43 R N 0.688 121.299 120.500 0.185 0.000 2.548 43 R HA 0.386 4.844 4.340 0.197 0.000 0.280 43 R C -0.836 175.588 176.300 0.207 0.000 1.061 43 R CA -0.578 55.619 56.100 0.162 0.000 0.915 43 R CB 1.829 32.188 30.300 0.097 0.000 1.210 43 R HN 0.144 nan 8.270 nan 0.000 0.442 44 K N 4.060 124.532 120.400 0.120 0.000 2.339 44 K HA 0.147 4.586 4.320 0.197 0.000 0.286 44 K C 0.273 176.772 176.600 -0.168 0.000 1.050 44 K CA 0.016 56.178 56.287 -0.207 0.000 0.956 44 K CB 0.656 33.009 32.500 -0.245 0.000 0.990 44 K HN 0.597 nan 8.250 nan 0.000 0.475 45 L N 2.643 123.733 121.223 -0.223 0.000 2.408 45 L HA 0.318 4.776 4.340 0.197 0.000 0.215 45 L C 0.937 177.727 176.870 -0.133 0.000 1.081 45 L CA 0.169 54.942 54.840 -0.112 0.000 0.840 45 L CB 0.568 42.600 42.059 -0.046 0.000 1.002 45 L HN 0.894 nan 8.230 nan 0.000 0.468 46 G N -0.052 108.623 108.800 -0.208 0.000 2.355 46 G HA2 0.331 4.410 3.960 0.197 0.000 0.296 46 G HA3 0.331 4.410 3.960 0.197 0.000 0.296 46 G C -1.953 172.838 174.900 -0.182 0.000 1.507 46 G CA -0.728 44.272 45.100 -0.165 0.000 0.823 46 G HN -0.083 nan 8.290 nan 0.000 0.569 47 R N 0.199 120.619 120.500 -0.133 0.000 2.561 47 R HA 0.705 5.163 4.340 0.197 0.000 0.297 47 R C 0.220 176.469 176.300 -0.085 0.000 0.969 47 R CA -0.088 55.951 56.100 -0.102 0.000 0.879 47 R CB 1.656 31.904 30.300 -0.085 0.000 1.178 47 R HN 0.975 nan 8.270 nan 0.000 0.445 48 G N 1.583 110.344 108.800 -0.064 0.000 2.753 48 G HA2 0.182 4.261 3.960 0.197 0.000 0.285 48 G HA3 0.182 4.261 3.960 0.197 0.000 0.285 48 G C -0.022 174.814 174.900 -0.105 0.000 1.344 48 G CA -0.648 44.407 45.100 -0.075 0.000 1.050 48 G HN 0.690 nan 8.290 nan 0.000 0.532 49 K N -1.682 118.594 120.400 -0.208 0.000 2.366 49 K HA 0.103 4.541 4.320 0.197 0.000 0.198 49 K C 0.966 177.342 176.600 -0.373 0.000 1.044 49 K CA 1.179 57.255 56.287 -0.351 0.000 0.973 49 K CB -0.010 32.162 32.500 -0.546 0.000 0.767 49 K HN 0.406 nan 8.250 nan 0.000 0.475 50 Y N 1.111 121.414 120.300 0.005 0.000 2.444 50 Y HA 0.210 4.878 4.550 0.197 0.000 0.252 50 Y C 0.561 176.482 175.900 0.034 0.000 1.091 50 Y CA -0.338 57.774 58.100 0.020 0.000 1.276 50 Y CB 0.948 39.417 38.460 0.016 0.000 1.170 50 Y HN 0.169 nan 8.280 nan 0.000 0.517 51 S N -1.261 114.527 115.700 0.146 0.000 2.615 51 S HA 0.502 5.091 4.470 0.197 0.000 0.269 51 S C -1.266 173.376 174.600 0.070 0.000 1.161 51 S CA -1.131 57.144 58.200 0.125 0.000 0.817 51 S CB 2.516 65.803 63.200 0.145 0.000 1.131 51 S HN 0.069 nan 8.310 nan 0.000 0.467 52 E N 0.422 120.680 120.200 0.096 0.000 2.199 52 E HA 0.635 5.104 4.350 0.197 0.000 0.269 52 E C -1.367 175.249 176.600 0.026 0.000 0.899 52 E CA -0.937 55.471 56.400 0.014 0.000 0.772 52 E CB 2.233 31.997 29.700 0.106 0.000 1.155 52 E HN 0.476 nan 8.360 nan 0.000 0.408 53 V N 4.071 123.880 119.914 -0.175 0.000 2.448 53 V HA 0.444 4.683 4.120 0.197 0.000 0.295 53 V C -0.935 174.989 176.094 -0.285 0.000 1.025 53 V CA -0.622 61.637 62.300 -0.068 0.000 0.859 53 V CB 0.755 32.564 31.823 -0.023 0.000 0.988 53 V HN 0.516 nan 8.190 nan 0.000 0.431 54 F N 1.812 121.804 119.950 0.070 0.000 2.532 54 F HA 0.468 5.114 4.527 0.197 0.000 0.321 54 F C 0.387 176.232 175.800 0.075 0.000 1.089 54 F CA -0.685 57.353 58.000 0.063 0.000 0.926 54 F CB 1.725 40.758 39.000 0.055 0.000 1.168 54 F HN 0.477 nan 8.300 nan 0.000 0.459 55 E N 1.842 122.181 120.200 0.233 0.000 2.373 55 E HA 0.621 5.089 4.350 0.197 0.000 0.267 55 E C -0.955 175.749 176.600 0.174 0.000 1.032 55 E CA -0.157 56.350 56.400 0.178 0.000 0.889 55 E CB 0.999 30.770 29.700 0.118 0.000 0.984 55 E HN 0.780 nan 8.360 nan 0.000 0.425 56 A N 4.166 127.060 122.820 0.123 0.000 2.567 56 A HA 0.672 5.111 4.320 0.197 0.000 0.289 56 A C -1.309 176.325 177.584 0.084 0.000 1.177 56 A CA -0.756 51.346 52.037 0.109 0.000 0.694 56 A CB 1.136 20.211 19.000 0.126 0.000 1.292 56 A HN 0.594 nan 8.150 nan 0.000 0.425 57 I N 1.219 121.852 120.570 0.104 0.000 2.498 57 I HA 0.269 4.557 4.170 0.197 0.000 0.290 57 I C -0.662 175.545 176.117 0.150 0.000 1.032 57 I CA -0.805 60.549 61.300 0.090 0.000 1.073 57 I CB 2.068 40.093 38.000 0.041 0.000 1.251 57 I HN 0.643 nan 8.210 nan 0.000 0.426 58 N N 5.752 124.549 118.700 0.163 0.000 2.402 58 N HA 0.110 4.968 4.740 0.197 0.000 0.252 58 N C 0.500 175.998 175.510 -0.021 0.000 1.118 58 N CA 0.170 53.275 53.050 0.092 0.000 0.945 58 N CB 0.921 39.502 38.487 0.157 0.000 1.147 58 N HN 0.613 nan 8.380 nan 0.000 0.495 59 I N 2.999 123.517 120.570 -0.087 0.000 3.001 59 I HA -0.135 4.153 4.170 0.197 0.000 0.268 59 I C 1.561 177.638 176.117 -0.066 0.000 1.267 59 I CA 0.984 62.246 61.300 -0.064 0.000 1.472 59 I CB 0.186 38.145 38.000 -0.069 0.000 1.089 59 I HN 0.525 nan 8.210 nan 0.000 0.468 60 T N 0.632 115.132 114.554 -0.090 0.000 2.894 60 T HA -0.024 4.444 4.350 0.197 0.000 0.258 60 T C 1.360 176.040 174.700 -0.034 0.000 1.043 60 T CA 1.386 63.445 62.100 -0.068 0.000 1.141 60 T CB -0.250 68.565 68.868 -0.089 0.000 0.873 60 T HN 0.473 nan 8.240 nan 0.000 0.449 61 N N 0.254 118.942 118.700 -0.020 0.000 2.184 61 N HA 0.131 4.990 4.740 0.197 0.000 0.206 61 N C 0.293 175.807 175.510 0.007 0.000 1.151 61 N CA -0.165 52.885 53.050 -0.000 0.000 0.878 61 N CB -0.350 38.145 38.487 0.014 0.000 1.014 61 N HN 0.047 nan 8.380 nan 0.000 0.512 62 N N 0.005 118.706 118.700 0.003 0.000 2.732 62 N HA -0.195 4.663 4.740 0.197 0.000 0.250 62 N C -1.125 174.394 175.510 0.016 0.000 1.097 62 N CA 0.914 53.968 53.050 0.007 0.000 0.812 62 N CB -0.928 37.561 38.487 0.004 0.000 1.148 62 N HN 0.657 nan 8.380 nan 0.000 0.572 63 E N 0.858 121.076 120.200 0.030 0.000 2.301 63 E HA 0.198 4.667 4.350 0.197 0.000 0.275 63 E C 0.124 176.749 176.600 0.041 0.000 1.030 63 E CA -0.403 56.020 56.400 0.038 0.000 0.852 63 E CB 1.061 30.793 29.700 0.054 0.000 1.060 63 E HN 0.047 nan 8.360 nan 0.000 0.401 64 K N 1.244 121.642 120.400 -0.004 0.000 2.414 64 K HA 0.247 4.685 4.320 0.197 0.000 0.272 64 K C -0.492 176.133 176.600 0.042 0.000 0.993 64 K CA -0.014 56.226 56.287 -0.078 0.000 0.964 64 K CB 0.951 33.224 32.500 -0.379 0.000 0.925 64 K HN 0.141 nan 8.250 nan 0.000 0.487 65 V N 1.927 121.880 119.914 0.065 0.000 3.206 65 V HA 0.340 4.579 4.120 0.197 0.000 0.305 65 V C -1.343 174.853 176.094 0.170 0.000 1.257 65 V CA -0.898 61.489 62.300 0.144 0.000 1.057 65 V CB 2.759 34.661 31.823 0.132 0.000 1.075 65 V HN 0.437 nan 8.190 nan 0.000 0.443 66 V N 2.607 122.640 119.914 0.198 0.000 2.531 66 V HA 0.575 4.814 4.120 0.197 0.000 0.301 66 V C -0.770 175.456 176.094 0.220 0.000 1.034 66 V CA -0.561 61.883 62.300 0.239 0.000 0.865 66 V CB 2.011 34.000 31.823 0.276 0.000 0.995 66 V HN 0.555 nan 8.190 nan 0.000 0.424 67 V N 4.800 124.839 119.914 0.208 0.000 2.384 67 V HA 0.468 4.707 4.120 0.197 0.000 0.287 67 V C -0.106 176.151 176.094 0.272 0.000 1.020 67 V CA -0.845 61.550 62.300 0.157 0.000 0.850 67 V CB 1.641 33.514 31.823 0.085 0.000 0.987 67 V HN 0.857 nan 8.190 nan 0.000 0.436 68 K N 5.818 126.373 120.400 0.258 0.000 2.316 68 K HA 0.590 5.028 4.320 0.197 0.000 0.267 68 K C -0.956 175.767 176.600 0.207 0.000 1.025 68 K CA -0.439 56.013 56.287 0.274 0.000 0.896 68 K CB 0.817 33.545 32.500 0.380 0.000 1.124 68 K HN 0.660 nan 8.250 nan 0.000 0.451 69 I N 6.727 127.435 120.570 0.230 0.000 2.297 69 I HA 0.178 4.466 4.170 0.197 0.000 0.291 69 I C -0.118 176.100 176.117 0.167 0.000 1.033 69 I CA -0.710 60.702 61.300 0.187 0.000 1.253 69 I CB 0.780 38.905 38.000 0.208 0.000 1.396 69 I HN 0.475 nan 8.210 nan 0.000 0.476 70 L N 6.648 127.958 121.223 0.145 0.000 2.456 70 L HA 0.477 4.935 4.340 0.197 0.000 0.257 70 L C 0.279 177.228 176.870 0.133 0.000 1.162 70 L CA -0.479 54.444 54.840 0.139 0.000 0.808 70 L CB 0.535 42.666 42.059 0.120 0.000 1.136 70 L HN 0.537 nan 8.230 nan 0.000 0.466 71 K N 1.717 122.203 120.400 0.142 0.000 2.659 71 K HA 0.286 4.724 4.320 0.197 0.000 0.308 71 K C -2.751 173.946 176.600 0.162 0.000 1.342 71 K CA -0.841 55.524 56.287 0.131 0.000 1.052 71 K CB 1.023 33.589 32.500 0.110 0.000 1.416 71 K HN 0.257 nan 8.250 nan 0.000 0.524 72 P HA 0.282 nan 4.420 nan 0.000 0.284 72 P C 0.344 177.726 177.300 0.136 0.000 1.292 72 P CA -0.764 62.440 63.100 0.173 0.000 0.800 72 P CB 1.219 32.951 31.700 0.052 0.000 1.188 73 V N -1.136 118.864 119.914 0.144 0.000 2.788 73 V HA 0.062 4.301 4.120 0.197 0.000 0.241 73 V C 0.744 176.888 176.094 0.084 0.000 1.083 73 V CA 0.974 63.338 62.300 0.106 0.000 1.103 73 V CB -0.740 31.148 31.823 0.107 0.000 0.800 73 V HN 0.427 nan 8.190 nan 0.000 0.476 74 K N 1.437 121.885 120.400 0.080 0.000 2.110 74 K HA 0.127 4.566 4.320 0.197 0.000 0.260 74 K C 0.736 177.363 176.600 0.045 0.000 1.126 74 K CA -0.079 56.242 56.287 0.057 0.000 1.005 74 K CB 0.225 32.750 32.500 0.041 0.000 1.336 74 K HN 0.259 nan 8.250 nan 0.000 0.369 75 K N 1.482 121.921 120.400 0.064 0.000 2.362 75 K HA -0.178 4.260 4.320 0.197 0.000 0.200 75 K C 1.534 178.184 176.600 0.084 0.000 1.046 75 K CA 1.118 57.447 56.287 0.071 0.000 0.952 75 K CB 0.074 32.621 32.500 0.078 0.000 0.753 75 K HN 0.390 nan 8.250 nan 0.000 0.466 76 K N 0.844 121.308 120.400 0.107 0.000 2.280 76 K HA -0.109 4.329 4.320 0.197 0.000 0.202 76 K C 1.592 178.268 176.600 0.127 0.000 1.047 76 K CA 1.166 57.566 56.287 0.188 0.000 0.942 76 K CB 0.021 32.682 32.500 0.269 0.000 0.739 76 K HN -0.071 nan 8.250 nan 0.000 0.457 77 K N 0.937 121.344 120.400 0.012 0.000 2.160 77 K HA -0.110 4.328 4.320 0.197 0.000 0.206 77 K C 1.941 178.486 176.600 -0.093 0.000 1.047 77 K CA 1.553 57.778 56.287 -0.104 0.000 0.930 77 K CB -0.249 32.149 32.500 -0.171 0.000 0.720 77 K HN 0.247 nan 8.250 nan 0.000 0.450 78 I N 0.948 121.509 120.570 -0.015 0.000 2.099 78 I HA -0.337 3.952 4.170 0.197 0.000 0.239 78 I C 2.255 178.374 176.117 0.004 0.000 1.066 78 I CA 1.513 62.820 61.300 0.012 0.000 1.324 78 I CB -0.187 37.852 38.000 0.065 0.000 1.037 78 I HN 0.111 nan 8.210 nan 0.000 0.401 79 K N 0.068 120.506 120.400 0.064 0.000 2.148 79 K HA -0.171 4.267 4.320 0.197 0.000 0.204 79 K C 2.264 178.866 176.600 0.004 0.000 1.050 79 K CA 0.887 57.241 56.287 0.113 0.000 0.942 79 K CB -0.128 32.535 32.500 0.273 0.000 0.724 79 K HN 0.222 nan 8.250 nan 0.000 0.446 80 R N 1.509 121.857 120.500 -0.253 0.000 2.062 80 R HA -0.173 4.285 4.340 0.197 0.000 0.231 80 R C 2.154 178.288 176.300 -0.276 0.000 1.136 80 R CA 1.758 57.480 56.100 -0.630 0.000 0.948 80 R CB -0.046 29.623 30.300 -1.053 0.000 0.845 80 R HN 0.189 nan 8.270 nan 0.000 0.430 81 E N 0.285 120.372 120.200 -0.187 0.000 2.077 81 E HA -0.202 4.267 4.350 0.197 0.000 0.193 81 E C 2.009 178.555 176.600 -0.091 0.000 0.989 81 E CA 1.469 57.811 56.400 -0.097 0.000 0.800 81 E CB -0.084 29.596 29.700 -0.032 0.000 0.746 81 E HN 0.414 nan 8.360 nan 0.000 0.452 82 I N 0.650 121.159 120.570 -0.102 0.000 2.179 82 I HA -0.263 4.026 4.170 0.197 0.000 0.242 82 I C 2.572 178.557 176.117 -0.220 0.000 1.088 82 I CA 1.150 62.368 61.300 -0.137 0.000 1.357 82 I CB -0.197 37.731 38.000 -0.120 0.000 1.051 82 I HN 0.041 nan 8.210 nan 0.000 0.409 83 K N 1.469 121.711 120.400 -0.264 0.000 2.057 83 K HA -0.110 4.328 4.320 0.197 0.000 0.207 83 K C 1.845 178.322 176.600 -0.206 0.000 1.049 83 K CA 1.608 57.703 56.287 -0.321 0.000 0.931 83 K CB -0.437 31.952 32.500 -0.184 0.000 0.714 83 K HN 0.252 nan 8.250 nan 0.000 0.440 84 I N 0.243 120.697 120.570 -0.194 0.000 2.163 84 I HA -0.308 3.980 4.170 0.197 0.000 0.243 84 I C 2.088 178.012 176.117 -0.321 0.000 1.085 84 I CA 1.212 62.331 61.300 -0.302 0.000 1.347 84 I CB -0.230 37.566 38.000 -0.340 0.000 1.044 84 I HN 0.114 nan 8.210 nan 0.000 0.408 85 L N 0.159 121.219 121.223 -0.271 0.000 2.083 85 L HA -0.208 4.251 4.340 0.197 0.000 0.209 85 L C 2.521 179.267 176.870 -0.207 0.000 1.083 85 L CA 1.415 56.091 54.840 -0.274 0.000 0.752 85 L CB -0.506 41.479 42.059 -0.123 0.000 0.899 85 L HN 0.257 nan 8.230 nan 0.000 0.433 86 E N -0.183 119.909 120.200 -0.180 0.000 2.047 86 E HA -0.180 4.288 4.350 0.197 0.000 0.191 86 E C 1.895 178.433 176.600 -0.103 0.000 0.987 86 E CA 1.004 57.324 56.400 -0.133 0.000 0.799 86 E CB -0.108 29.508 29.700 -0.141 0.000 0.752 86 E HN 0.456 nan 8.360 nan 0.000 0.449 87 N N 0.795 119.411 118.700 -0.139 0.000 2.149 87 N HA -0.134 4.724 4.740 0.197 0.000 0.188 87 N C 1.699 177.211 175.510 0.003 0.000 1.019 87 N CA 0.979 53.986 53.050 -0.072 0.000 0.857 87 N CB -0.091 38.271 38.487 -0.207 0.000 0.997 87 N HN 0.176 nan 8.380 nan 0.000 0.426 88 L N -0.079 121.089 121.223 -0.092 0.000 2.567 88 L HA 0.161 4.620 4.340 0.197 0.000 0.225 88 L C 0.896 177.753 176.870 -0.021 0.000 1.119 88 L CA -0.254 54.573 54.840 -0.021 0.000 0.871 88 L CB 0.036 41.927 42.059 -0.279 0.000 1.036 88 L HN -0.012 nan 8.230 nan 0.000 0.459 89 R N 0.772 121.234 120.500 -0.063 0.000 2.537 89 R HA 0.138 4.596 4.340 0.197 0.000 0.281 89 R C 1.218 177.484 176.300 -0.056 0.000 0.988 89 R CA 1.221 57.282 56.100 -0.065 0.000 1.077 89 R CB 0.201 30.472 30.300 -0.049 0.000 0.932 89 R HN 0.291 nan 8.270 nan 0.000 0.409 90 G N 2.177 110.922 108.800 -0.091 0.000 2.199 90 G HA2 -0.255 3.823 3.960 0.197 0.000 0.254 90 G HA3 -0.255 3.823 3.960 0.197 0.000 0.254 90 G C 0.413 175.157 174.900 -0.261 0.000 0.982 90 G CA -0.081 44.947 45.100 -0.121 0.000 0.632 90 G HN 0.977 nan 8.290 nan 0.000 0.529 91 G N 0.514 109.064 108.800 -0.417 0.000 2.594 91 G HA2 0.504 4.582 3.960 0.197 0.000 0.243 91 G HA3 0.504 4.582 3.960 0.197 0.000 0.243 91 G C -1.901 172.674 174.900 -0.541 0.000 1.229 91 G CA -0.426 44.086 45.100 -0.982 0.000 0.843 91 G HN 0.219 nan 8.290 nan 0.000 0.578 92 P HA 0.077 nan 4.420 nan 0.000 0.262 92 P C -0.008 177.200 177.300 -0.153 0.000 1.199 92 P CA 0.001 62.950 63.100 -0.252 0.000 0.763 92 P CB 0.384 31.958 31.700 -0.210 0.000 0.790 93 N N 0.735 119.380 118.700 -0.092 0.000 2.741 93 N HA -0.141 4.718 4.740 0.197 0.000 0.251 93 N C -0.409 175.112 175.510 0.017 0.000 1.112 93 N CA 0.933 53.964 53.050 -0.033 0.000 0.750 93 N CB -1.342 37.123 38.487 -0.037 0.000 1.119 93 N HN 0.362 nan 8.380 nan 0.000 0.561 94 I N 1.072 121.641 120.570 -0.000 0.000 2.342 94 I HA 0.252 4.540 4.170 0.197 0.000 0.291 94 I C 1.333 177.480 176.117 0.049 0.000 1.010 94 I CA -1.163 60.178 61.300 0.068 0.000 1.308 94 I CB 0.587 38.553 38.000 -0.057 0.000 1.400 94 I HN 0.009 nan 8.210 nan 0.000 0.488 95 I N 5.914 126.562 120.570 0.130 0.000 2.845 95 I HA -0.108 4.181 4.170 0.197 0.000 0.296 95 I C 0.565 176.747 176.117 0.108 0.000 1.216 95 I CA 1.092 62.454 61.300 0.103 0.000 1.438 95 I CB 0.441 38.483 38.000 0.071 0.000 1.342 95 I HN 0.558 nan 8.210 nan 0.000 0.577 96 T N 8.802 123.433 114.554 0.128 0.000 2.728 96 T HA 0.289 4.757 4.350 0.197 0.000 0.296 96 T C -0.320 174.487 174.700 0.178 0.000 0.940 96 T CA -0.413 61.748 62.100 0.102 0.000 1.013 96 T CB 0.415 69.317 68.868 0.056 0.000 0.912 96 T HN 0.441 nan 8.240 nan 0.000 0.484 97 L N 4.117 125.395 121.223 0.092 0.000 2.433 97 L HA 0.461 4.920 4.340 0.197 0.000 0.275 97 L C 1.047 177.855 176.870 -0.104 0.000 1.128 97 L CA 0.265 55.047 54.840 -0.096 0.000 0.875 97 L CB 0.055 42.023 42.059 -0.152 0.000 1.171 97 L HN 0.757 nan 8.230 nan 0.000 0.463 98 A N 3.387 126.125 122.820 -0.136 0.000 2.063 98 A HA 0.244 4.683 4.320 0.197 0.000 0.211 98 A C 0.418 177.967 177.584 -0.057 0.000 1.177 98 A CA 0.464 52.467 52.037 -0.057 0.000 0.759 98 A CB -0.087 18.910 19.000 -0.006 0.000 0.857 98 A HN 0.714 nan 8.150 nan 0.000 0.468 99 D N -2.176 118.137 120.400 -0.144 0.000 2.694 99 D HA 0.470 5.228 4.640 0.197 0.000 0.260 99 D C -1.880 174.317 176.300 -0.172 0.000 1.250 99 D CA -0.271 53.674 54.000 -0.091 0.000 0.763 99 D CB 1.163 41.989 40.800 0.042 0.000 1.311 99 D HN 0.042 nan 8.370 nan 0.000 0.420 100 I N 1.501 122.015 120.570 -0.094 0.000 2.468 100 I HA 0.457 4.745 4.170 0.197 0.000 0.285 100 I C -0.154 176.033 176.117 0.116 0.000 1.039 100 I CA -1.007 60.235 61.300 -0.096 0.000 1.074 100 I CB 1.813 39.663 38.000 -0.250 0.000 1.228 100 I HN 0.190 nan 8.210 nan 0.000 0.436 101 V N 2.296 122.333 119.914 0.205 0.000 3.001 101 V HA 0.647 4.886 4.120 0.197 0.000 0.314 101 V C -0.587 175.737 176.094 0.384 0.000 1.099 101 V CA -1.069 61.436 62.300 0.342 0.000 0.989 101 V CB 2.063 34.026 31.823 0.234 0.000 1.040 101 V HN 0.682 nan 8.190 nan 0.000 0.434 102 K N 1.892 122.423 120.400 0.219 0.000 2.248 102 K HA 0.379 4.818 4.320 0.197 0.000 0.281 102 K C -0.500 176.109 176.600 0.015 0.000 1.054 102 K CA -0.024 56.266 56.287 0.005 0.000 0.903 102 K CB 0.685 32.973 32.500 -0.354 0.000 1.077 102 K HN 0.983 nan 8.250 nan 0.000 0.474 103 D N 5.505 125.925 120.400 0.034 0.000 2.348 103 D HA 0.085 4.843 4.640 0.197 0.000 0.253 103 D C -1.452 174.839 176.300 -0.015 0.000 1.161 103 D CA -1.873 52.135 54.000 0.012 0.000 0.876 103 D CB 1.130 41.942 40.800 0.019 0.000 1.160 103 D HN 0.348 nan 8.370 nan 0.000 0.459 104 P HA -0.150 nan 4.420 nan 0.000 0.218 104 P C 1.136 178.422 177.300 -0.024 0.000 1.149 104 P CA 0.615 63.696 63.100 -0.031 0.000 0.817 104 P CB 0.327 32.009 31.700 -0.029 0.000 0.785 105 V N 0.917 120.820 119.914 -0.019 0.000 2.374 105 V HA -0.115 4.123 4.120 0.197 0.000 0.241 105 V C 2.890 178.987 176.094 0.004 0.000 1.034 105 V CA 2.234 64.528 62.300 -0.010 0.000 1.037 105 V CB -1.464 30.351 31.823 -0.013 0.000 0.682 105 V HN 0.245 nan 8.190 nan 0.000 0.463 106 S N -0.102 115.607 115.700 0.014 0.000 2.428 106 S HA -0.119 4.469 4.470 0.197 0.000 0.230 106 S C 1.223 175.838 174.600 0.025 0.000 1.014 106 S CA 0.638 58.857 58.200 0.033 0.000 0.957 106 S CB -0.309 62.925 63.200 0.057 0.000 0.784 106 S HN 0.527 nan 8.310 nan 0.000 0.499 107 R N 1.395 121.900 120.500 0.008 0.000 3.531 107 R HA -0.119 4.340 4.340 0.197 0.000 0.280 107 R C -0.242 176.065 176.300 0.011 0.000 1.130 107 R CA 0.965 57.059 56.100 -0.010 0.000 0.757 107 R CB -2.746 27.544 30.300 -0.017 0.000 1.218 107 R HN 0.821 nan 8.270 nan 0.000 0.454 108 T N -3.289 111.292 114.554 0.045 0.000 2.901 108 T HA 0.679 5.147 4.350 0.197 0.000 0.293 108 T C -2.833 171.956 174.700 0.147 0.000 1.084 108 T CA -2.216 59.942 62.100 0.096 0.000 1.008 108 T CB 2.817 71.747 68.868 0.102 0.000 1.170 108 T HN -0.182 nan 8.240 nan 0.000 0.509 109 P HA 0.377 nan 4.420 nan 0.000 0.268 109 P C -0.995 176.413 177.300 0.180 0.000 1.204 109 P CA -0.174 63.120 63.100 0.324 0.000 0.768 109 P CB 0.314 32.185 31.700 0.285 0.000 0.842 110 A N 4.812 127.725 122.820 0.155 0.000 2.287 110 A HA 0.540 4.979 4.320 0.197 0.000 0.317 110 A C -0.067 177.500 177.584 -0.027 0.000 1.220 110 A CA -0.843 51.235 52.037 0.070 0.000 0.835 110 A CB 0.399 19.429 19.000 0.049 0.000 1.180 110 A HN 0.472 nan 8.150 nan 0.000 0.500 111 L N 2.949 124.124 121.223 -0.080 0.000 2.305 111 L HA 0.438 4.897 4.340 0.197 0.000 0.281 111 L C -0.585 175.987 176.870 -0.495 0.000 1.085 111 L CA -0.708 53.935 54.840 -0.327 0.000 0.813 111 L CB 1.279 43.121 42.059 -0.362 0.000 1.157 111 L HN 0.394 nan 8.230 nan 0.000 0.436 112 V N 3.871 123.409 119.914 -0.627 0.000 2.384 112 V HA 0.429 4.667 4.120 0.197 0.000 0.287 112 V C -0.302 175.443 176.094 -0.582 0.000 1.020 112 V CA -0.363 61.612 62.300 -0.542 0.000 0.850 112 V CB 1.118 32.564 31.823 -0.629 0.000 0.987 112 V HN 0.383 nan 8.190 nan 0.000 0.436 113 F N 1.961 121.883 119.950 -0.046 0.000 2.507 113 F HA 0.497 5.142 4.527 0.198 0.000 0.327 113 F C 0.790 176.607 175.800 0.029 0.000 1.068 113 F CA -1.162 56.838 58.000 -0.000 0.000 0.965 113 F CB 1.177 40.193 39.000 0.027 0.000 1.192 113 F HN 0.656 nan 8.300 nan 0.000 0.476 114 E N 1.116 121.457 120.200 0.235 0.000 2.467 114 E HA -0.091 4.378 4.350 0.197 0.000 0.264 114 E C -0.559 176.159 176.600 0.197 0.000 1.020 114 E CA -0.229 56.276 56.400 0.176 0.000 0.945 114 E CB 0.578 30.351 29.700 0.122 0.000 0.942 114 E HN 0.671 nan 8.360 nan 0.000 0.449 115 H N 1.916 121.037 119.070 0.086 0.000 2.511 115 H HA 0.329 5.004 4.556 0.199 0.000 0.346 115 H C -1.135 174.220 175.328 0.046 0.000 1.128 115 H CA -0.714 55.376 56.048 0.070 0.000 1.342 115 H CB 1.172 30.971 29.762 0.063 0.000 1.470 115 H HN 0.329 nan 8.280 nan 0.000 0.546 116 V N 4.623 124.134 119.914 -0.672 0.000 2.577 116 V HA 0.008 4.247 4.120 0.197 0.000 0.303 116 V C 0.159 175.876 176.094 -0.628 0.000 1.042 116 V CA -1.081 60.934 62.300 -0.475 0.000 0.872 116 V CB 1.524 33.223 31.823 -0.206 0.000 0.998 116 V HN 0.728 nan 8.190 nan 0.000 0.423 117 N N 3.825 122.334 118.700 -0.319 0.000 2.895 117 N HA 0.075 4.933 4.740 0.197 0.000 0.277 117 N C -0.082 175.413 175.510 -0.026 0.000 1.185 117 N CA 0.110 53.103 53.050 -0.095 0.000 1.106 117 N CB -0.295 38.226 38.487 0.058 0.000 1.422 117 N HN 0.808 nan 8.380 nan 0.000 0.521 118 N N 0.625 119.296 118.700 -0.049 0.000 2.482 118 N HA 0.183 5.041 4.740 0.197 0.000 0.260 118 N C -0.883 174.638 175.510 0.019 0.000 1.236 118 N CA 0.069 53.110 53.050 -0.016 0.000 0.938 118 N CB 0.625 39.093 38.487 -0.031 0.000 1.128 118 N HN 0.176 nan 8.380 nan 0.000 0.448 119 T N 1.357 115.921 114.554 0.017 0.000 2.855 119 T HA 0.237 4.705 4.350 0.197 0.000 0.281 119 T C -0.955 173.739 174.700 -0.010 0.000 1.007 119 T CA -0.713 61.397 62.100 0.017 0.000 1.009 119 T CB 0.827 69.715 68.868 0.032 0.000 0.983 119 T HN 0.393 nan 8.240 nan 0.000 0.455 120 D N 1.821 122.203 120.400 -0.030 0.000 2.493 120 D HA 0.070 4.829 4.640 0.197 0.000 0.240 120 D C 1.143 177.343 176.300 -0.167 0.000 1.142 120 D CA -0.337 53.613 54.000 -0.083 0.000 0.872 120 D CB 0.320 41.047 40.800 -0.122 0.000 1.173 120 D HN 0.602 nan 8.370 nan 0.000 0.467 121 F N 2.406 122.180 119.950 -0.294 0.000 2.216 121 F HA -0.087 4.559 4.527 0.199 0.000 0.300 121 F C 1.623 177.134 175.800 -0.481 0.000 1.085 121 F CA 0.904 58.558 58.000 -0.576 0.000 1.326 121 F CB -0.218 38.219 39.000 -0.939 0.000 1.027 121 F HN 0.137 nan 8.300 nan 0.000 0.497 122 K N 0.235 119.892 120.400 -1.239 0.000 2.147 122 K HA -0.199 4.240 4.320 0.197 0.000 0.205 122 K C 2.221 178.637 176.600 -0.306 0.000 1.049 122 K CA 1.669 57.489 56.287 -0.778 0.000 0.936 122 K CB -0.297 31.761 32.500 -0.736 0.000 0.722 122 K HN 0.517 nan 8.250 nan 0.000 0.446 123 Q N 0.326 119.981 119.800 -0.242 0.000 2.123 123 Q HA -0.041 4.418 4.340 0.197 0.000 0.196 123 Q C 1.999 177.986 176.000 -0.022 0.000 0.958 123 Q CA 0.582 56.326 55.803 -0.098 0.000 0.841 123 Q CB 0.149 28.839 28.738 -0.081 0.000 0.915 123 Q HN 0.144 nan 8.270 nan 0.000 0.455 124 L N -0.264 120.954 121.223 -0.009 0.000 2.109 124 L HA -0.099 4.360 4.340 0.197 0.000 0.207 124 L C 1.243 178.246 176.870 0.222 0.000 1.086 124 L CA 1.418 56.298 54.840 0.066 0.000 0.760 124 L CB -0.273 41.813 42.059 0.045 0.000 0.910 124 L HN 0.293 nan 8.230 nan 0.000 0.437 125 Y N -0.264 120.022 120.300 -0.022 0.000 2.553 125 Y HA 0.024 4.693 4.550 0.200 0.000 0.303 125 Y C 1.903 177.812 175.900 0.014 0.000 1.194 125 Y CA 0.238 58.346 58.100 0.013 0.000 1.305 125 Y CB -0.727 37.779 38.460 0.077 0.000 1.045 125 Y HN 0.453 nan 8.280 nan 0.000 0.514 126 Q N -2.262 117.626 119.800 0.147 0.000 2.246 126 Q HA 0.090 4.549 4.340 0.197 0.000 0.222 126 Q C 1.220 177.275 176.000 0.092 0.000 0.851 126 Q CA 0.506 56.369 55.803 0.101 0.000 0.945 126 Q CB 0.586 29.365 28.738 0.068 0.000 1.122 126 Q HN 0.220 nan 8.270 nan 0.000 0.508 127 T N 0.188 114.793 114.554 0.084 0.000 2.969 127 T HA 0.231 4.700 4.350 0.197 0.000 0.250 127 T C 0.548 175.305 174.700 0.094 0.000 1.021 127 T CA -0.203 61.948 62.100 0.085 0.000 1.003 127 T CB 0.461 69.375 68.868 0.077 0.000 1.040 127 T HN 0.074 nan 8.240 nan 0.000 0.492 128 L N 3.904 125.164 121.223 0.062 0.000 2.513 128 L HA 0.142 4.601 4.340 0.197 0.000 0.272 128 L C 1.274 178.194 176.870 0.084 0.000 1.187 128 L CA -0.224 54.652 54.840 0.060 0.000 0.895 128 L CB 0.158 42.213 42.059 -0.007 0.000 1.147 128 L HN 0.325 nan 8.230 nan 0.000 0.483 129 T N -1.766 112.858 114.554 0.117 0.000 2.788 129 T HA 0.008 4.476 4.350 0.197 0.000 0.287 129 T C 0.875 175.618 174.700 0.071 0.000 1.007 129 T CA -0.508 61.667 62.100 0.125 0.000 1.005 129 T CB 1.252 70.203 68.868 0.139 0.000 1.012 129 T HN 0.658 nan 8.240 nan 0.000 0.530 130 D N -0.512 119.924 120.400 0.060 0.000 2.116 130 D HA -0.221 4.537 4.640 0.197 0.000 0.193 130 D C 1.625 177.926 176.300 0.001 0.000 0.998 130 D CA 1.612 55.613 54.000 0.002 0.000 0.836 130 D CB -0.533 40.273 40.800 0.010 0.000 0.951 130 D HN 0.694 nan 8.370 nan 0.000 0.449 131 Y N 0.897 121.166 120.300 -0.053 0.000 2.145 131 Y HA -0.164 4.510 4.550 0.206 0.000 0.286 131 Y C 1.811 177.681 175.900 -0.050 0.000 1.145 131 Y CA 2.112 60.169 58.100 -0.072 0.000 1.148 131 Y CB -0.314 38.103 38.460 -0.072 0.000 0.981 131 Y HN -0.044 nan 8.280 nan 0.000 0.507 132 D N 0.005 120.424 120.400 0.031 0.000 2.178 132 D HA -0.161 4.598 4.640 0.197 0.000 0.202 132 D C 2.273 178.586 176.300 0.023 0.000 0.974 132 D CA 1.501 55.491 54.000 -0.018 0.000 0.841 132 D CB -0.275 40.616 40.800 0.152 0.000 0.953 132 D HN 0.448 nan 8.370 nan 0.000 0.478 133 I N 0.757 121.334 120.570 0.011 0.000 2.179 133 I HA -0.256 4.032 4.170 0.197 0.000 0.242 133 I C 2.424 178.559 176.117 0.031 0.000 1.088 133 I CA 1.068 62.380 61.300 0.020 0.000 1.357 133 I CB -0.141 37.835 38.000 -0.039 0.000 1.051 133 I HN -0.057 nan 8.210 nan 0.000 0.409 134 R N 0.159 120.574 120.500 -0.140 0.000 2.073 134 R HA -0.200 4.258 4.340 0.197 0.000 0.234 134 R C 2.383 178.659 176.300 -0.040 0.000 1.134 134 R CA 1.773 57.723 56.100 -0.251 0.000 0.952 134 R CB -0.758 29.143 30.300 -0.665 0.000 0.850 134 R HN 0.264 nan 8.270 nan 0.000 0.433 135 F N 0.766 120.485 119.950 -0.384 0.000 2.069 135 F HA -0.263 4.394 4.527 0.216 0.000 0.298 135 F C 1.858 177.554 175.800 -0.173 0.000 1.113 135 F CA 1.515 59.279 58.000 -0.394 0.000 1.214 135 F CB -0.239 38.379 39.000 -0.637 0.000 0.978 135 F HN -0.089 nan 8.300 nan 0.000 0.474 136 Y N -0.448 119.956 120.300 0.174 0.000 2.314 136 Y HA -0.187 4.481 4.550 0.197 0.000 0.293 136 Y C 2.451 178.352 175.900 0.002 0.000 1.129 136 Y CA 0.931 59.086 58.100 0.090 0.000 1.201 136 Y CB -0.767 37.773 38.460 0.132 0.000 0.999 136 Y HN 0.077 nan 8.280 nan 0.000 0.541 137 M N -1.685 118.041 119.600 0.211 0.000 2.117 137 M HA -0.279 4.319 4.480 0.197 0.000 0.262 137 M C 2.009 178.341 176.300 0.054 0.000 1.065 137 M CA 1.645 57.076 55.300 0.217 0.000 1.114 137 M CB -1.320 31.560 32.600 0.466 0.000 1.361 137 M HN 0.367 nan 8.290 nan 0.000 0.408 138 Y N 1.686 121.844 120.300 -0.237 0.000 2.181 138 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 138 Y C 2.314 177.971 175.900 -0.405 0.000 1.146 138 Y CA 1.615 59.342 58.100 -0.620 0.000 1.164 138 Y CB -0.049 37.973 38.460 -0.730 0.000 0.982 138 Y HN 0.233 nan 8.280 nan 0.000 0.515 139 E N 0.267 120.323 120.200 -0.239 0.000 2.110 139 E HA -0.208 4.260 4.350 0.197 0.000 0.193 139 E C 2.291 178.790 176.600 -0.169 0.000 0.988 139 E CA 1.704 57.981 56.400 -0.206 0.000 0.804 139 E CB -0.450 29.184 29.700 -0.110 0.000 0.745 139 E HN 0.601 nan 8.360 nan 0.000 0.458 140 I N 0.772 121.269 120.570 -0.121 0.000 2.315 140 I HA -0.233 4.055 4.170 0.197 0.000 0.248 140 I C 2.491 178.505 176.117 -0.171 0.000 1.117 140 I CA 0.683 61.911 61.300 -0.119 0.000 1.404 140 I CB -0.261 37.687 38.000 -0.087 0.000 1.071 140 I HN 0.023 nan 8.210 nan 0.000 0.419 141 L N 0.612 121.693 121.223 -0.236 0.000 2.083 141 L HA -0.220 4.239 4.340 0.197 0.000 0.209 141 L C 2.581 179.267 176.870 -0.306 0.000 1.083 141 L CA 1.499 56.172 54.840 -0.277 0.000 0.752 141 L CB -0.484 41.338 42.059 -0.394 0.000 0.899 141 L HN 0.196 nan 8.230 nan 0.000 0.433 142 K N -0.106 120.069 120.400 -0.376 0.000 2.063 142 K HA -0.197 4.242 4.320 0.197 0.000 0.208 142 K C 2.203 178.720 176.600 -0.138 0.000 1.048 142 K CA 1.514 57.635 56.287 -0.277 0.000 0.928 142 K CB -0.280 32.059 32.500 -0.268 0.000 0.713 142 K HN 0.311 nan 8.250 nan 0.000 0.442 143 A N 1.219 123.970 122.820 -0.115 0.000 1.898 143 A HA -0.115 4.323 4.320 0.197 0.000 0.216 143 A C 2.118 179.688 177.584 -0.022 0.000 1.181 143 A CA 1.215 53.240 52.037 -0.020 0.000 0.620 143 A CB -0.551 18.450 19.000 0.001 0.000 0.819 143 A HN 0.150 nan 8.150 nan 0.000 0.442 144 L N -0.836 120.294 121.223 -0.155 0.000 2.072 144 L HA -0.155 4.304 4.340 0.197 0.000 0.205 144 L C 2.394 178.966 176.870 -0.496 0.000 1.079 144 L CA 1.676 56.297 54.840 -0.366 0.000 0.752 144 L CB -0.527 41.338 42.059 -0.323 0.000 0.906 144 L HN 0.444 nan 8.230 nan 0.000 0.436 145 D N -0.737 119.526 120.400 -0.229 0.000 2.144 145 D HA -0.276 4.483 4.640 0.197 0.000 0.199 145 D C 2.064 178.279 176.300 -0.142 0.000 0.984 145 D CA 1.182 55.112 54.000 -0.116 0.000 0.834 145 D CB -0.041 40.739 40.800 -0.032 0.000 0.955 145 D HN 0.258 nan 8.370 nan 0.000 0.465 146 Y N 0.830 121.016 120.300 -0.190 0.000 2.097 146 Y HA -0.267 4.396 4.550 0.189 0.000 0.282 146 Y C 2.659 178.453 175.900 -0.176 0.000 1.152 146 Y CA 2.079 60.079 58.100 -0.166 0.000 1.136 146 Y CB -0.788 37.600 38.460 -0.119 0.000 0.975 146 Y HN 0.375 nan 8.280 nan 0.000 0.498 147 C N -0.587 118.640 119.300 -0.121 0.000 2.440 147 C HA -0.138 4.440 4.460 0.197 0.000 0.278 147 C C 2.514 177.443 174.990 -0.102 0.000 1.295 147 C CA 1.159 60.119 59.018 -0.096 0.000 1.738 147 C CB -1.570 26.297 27.740 0.213 0.000 1.987 147 C HN 0.555 nan 8.230 nan 0.000 0.492 148 H N 2.506 121.432 119.070 -0.240 0.000 2.353 148 H HA -0.068 4.605 4.556 0.195 0.000 0.300 148 H C 2.722 177.428 175.328 -1.035 0.000 1.090 148 H CA 2.381 58.082 56.048 -0.578 0.000 1.327 148 H CB -0.849 28.598 29.762 -0.524 0.000 1.383 148 H HN 0.771 nan 8.280 nan 0.000 0.508 149 S N 0.029 115.071 115.700 -1.097 0.000 2.442 149 S HA -0.094 4.494 4.470 0.197 0.000 0.236 149 S C 1.773 175.943 174.600 -0.717 0.000 1.007 149 S CA 0.906 58.209 58.200 -1.496 0.000 0.965 149 S CB -0.117 62.501 63.200 -0.970 0.000 0.773 149 S HN 0.171 nan 8.310 nan 0.000 0.504 150 M N 0.902 120.200 119.600 -0.504 0.000 2.494 150 M HA 0.279 4.878 4.480 0.197 0.000 0.232 150 M C 1.488 177.836 176.300 0.080 0.000 1.137 150 M CA 0.699 55.868 55.300 -0.218 0.000 1.012 150 M CB -0.861 31.583 32.600 -0.261 0.000 1.567 150 M HN 0.638 nan 8.290 nan 0.000 0.486 151 G N 2.140 110.992 108.800 0.086 0.000 2.149 151 G HA2 -0.228 3.851 3.960 0.197 0.000 0.235 151 G HA3 -0.228 3.851 3.960 0.197 0.000 0.235 151 G C -0.075 175.084 174.900 0.432 0.000 1.018 151 G CA -0.142 45.188 45.100 0.384 0.000 0.728 151 G HN 0.484 nan 8.290 nan 0.000 0.508 152 I N 0.601 121.386 120.570 0.359 0.000 2.498 152 I HA 0.602 4.891 4.170 0.197 0.000 0.290 152 I C 0.565 176.936 176.117 0.424 0.000 1.032 152 I CA -1.188 60.240 61.300 0.214 0.000 1.073 152 I CB 1.847 39.845 38.000 -0.004 0.000 1.251 152 I HN 0.247 nan 8.210 nan 0.000 0.426 153 M N 3.654 123.413 119.600 0.265 0.000 2.436 153 M HA 0.438 5.036 4.480 0.197 0.000 0.331 153 M C 0.523 176.951 176.300 0.214 0.000 1.135 153 M CA -0.575 54.905 55.300 0.301 0.000 0.987 153 M CB 2.050 34.697 32.600 0.078 0.000 1.687 153 M HN 0.586 nan 8.290 nan 0.000 0.445 154 H N 3.426 122.569 119.070 0.120 0.000 2.343 154 H HA 0.103 4.779 4.556 0.200 0.000 0.303 154 H C 0.335 175.585 175.328 -0.130 0.000 1.068 154 H CA 2.184 58.158 56.048 -0.124 0.000 1.359 154 H CB 0.447 29.985 29.762 -0.375 0.000 1.402 154 H HN 0.913 nan 8.280 nan 0.000 0.515 155 R N -0.155 120.393 120.500 0.081 0.000 3.989 155 R HA -0.178 4.281 4.340 0.197 0.000 0.377 155 R C -0.645 175.665 176.300 0.016 0.000 1.158 155 R CA 1.053 57.163 56.100 0.017 0.000 1.035 155 R CB -1.738 28.550 30.300 -0.021 0.000 1.557 155 R HN 0.339 nan 8.270 nan 0.000 0.551 156 D N 0.064 120.556 120.400 0.153 0.000 3.216 156 D HA 0.153 4.912 4.640 0.197 0.000 0.348 156 D C -0.767 175.552 176.300 0.031 0.000 1.407 156 D CA -0.159 53.880 54.000 0.065 0.000 0.744 156 D CB 0.796 41.564 40.800 -0.054 0.000 1.264 156 D HN -0.017 nan 8.370 nan 0.000 0.543 157 V N 2.558 122.422 119.914 -0.084 0.000 2.508 157 V HA 0.352 4.590 4.120 0.197 0.000 0.281 157 V C 0.408 176.226 176.094 -0.461 0.000 1.041 157 V CA 0.467 62.559 62.300 -0.346 0.000 1.016 157 V CB 0.664 32.314 31.823 -0.287 0.000 0.984 157 V HN 0.347 nan 8.190 nan 0.000 0.478 158 K N 4.057 124.089 120.400 -0.614 0.000 2.642 158 K HA 0.445 4.883 4.320 0.197 0.000 0.290 158 K C -2.981 173.172 176.600 -0.744 0.000 1.006 158 K CA -1.451 54.207 56.287 -1.048 0.000 0.869 158 K CB 1.359 33.199 32.500 -1.101 0.000 1.499 158 K HN 0.076 nan 8.250 nan 0.000 0.403 159 P HA -0.104 nan 4.420 nan 0.000 0.218 159 P C 0.580 177.414 177.300 -0.777 0.000 1.148 159 P CA 1.294 63.880 63.100 -0.856 0.000 0.822 159 P CB -0.066 30.739 31.700 -1.492 0.000 0.784 160 H N -1.802 116.846 119.070 -0.703 0.000 2.489 160 H HA -0.005 4.670 4.556 0.198 0.000 0.293 160 H C 0.903 176.070 175.328 -0.269 0.000 1.066 160 H CA 0.663 56.494 56.048 -0.362 0.000 1.305 160 H CB -0.141 29.483 29.762 -0.230 0.000 1.386 160 H HN 0.058 nan 8.280 nan 0.000 0.551 161 N N 0.133 118.704 118.700 -0.215 0.000 2.235 161 N HA 0.069 4.928 4.740 0.197 0.000 0.209 161 N C -0.997 174.369 175.510 -0.239 0.000 1.122 161 N CA 0.172 53.094 53.050 -0.212 0.000 0.845 161 N CB 1.350 39.699 38.487 -0.229 0.000 1.004 161 N HN -0.024 nan 8.380 nan 0.000 0.499 162 V N 2.176 121.956 119.914 -0.223 0.000 2.325 162 V HA 0.347 4.585 4.120 0.197 0.000 0.280 162 V C -0.264 175.749 176.094 -0.135 0.000 1.016 162 V CA -0.539 61.652 62.300 -0.182 0.000 0.818 162 V CB 1.540 33.255 31.823 -0.181 0.000 1.019 162 V HN 0.056 nan 8.190 nan 0.000 0.434 163 M N 5.994 125.529 119.600 -0.107 0.000 2.108 163 M HA 0.532 5.130 4.480 0.197 0.000 0.354 163 M C -0.558 175.693 176.300 -0.081 0.000 1.229 163 M CA -0.056 55.192 55.300 -0.086 0.000 1.081 163 M CB 1.074 33.623 32.600 -0.086 0.000 1.606 163 M HN 0.393 nan 8.290 nan 0.000 0.467 164 I N 2.469 122.987 120.570 -0.086 0.000 2.389 164 I HA 0.175 4.464 4.170 0.197 0.000 0.288 164 I C -0.128 175.981 176.117 -0.012 0.000 0.999 164 I CA -0.635 60.603 61.300 -0.103 0.000 1.129 164 I CB 1.852 39.679 38.000 -0.289 0.000 1.288 164 I HN 0.476 nan 8.210 nan 0.000 0.444 165 D N 4.888 125.322 120.400 0.057 0.000 2.494 165 D HA 0.054 4.812 4.640 0.197 0.000 0.217 165 D C 1.025 177.471 176.300 0.243 0.000 1.153 165 D CA 0.062 54.138 54.000 0.126 0.000 0.954 165 D CB 0.392 41.253 40.800 0.101 0.000 1.034 165 D HN 0.418 nan 8.370 nan 0.000 0.518 166 H N 2.705 121.843 119.070 0.114 0.000 2.457 166 H HA -0.017 4.656 4.556 0.196 0.000 0.294 166 H C 1.466 176.886 175.328 0.153 0.000 1.064 166 H CA 1.526 57.675 56.048 0.169 0.000 1.330 166 H CB 0.452 30.287 29.762 0.122 0.000 1.395 166 H HN 0.531 nan 8.280 nan 0.000 0.541 167 E N -0.869 119.402 120.200 0.119 0.000 2.072 167 E HA -0.163 4.306 4.350 0.197 0.000 0.191 167 E C 1.008 177.574 176.600 -0.058 0.000 0.985 167 E CA 0.989 57.390 56.400 0.003 0.000 0.801 167 E CB 0.067 29.823 29.700 0.092 0.000 0.750 167 E HN 0.650 nan 8.360 nan 0.000 0.452 168 H N -0.563 118.534 119.070 0.046 0.000 2.551 168 H HA 0.276 4.949 4.556 0.196 0.000 0.271 168 H C -0.278 175.108 175.328 0.097 0.000 0.984 168 H CA 0.125 56.206 56.048 0.055 0.000 1.164 168 H CB 0.337 30.139 29.762 0.066 0.000 1.437 168 H HN 0.030 nan 8.280 nan 0.000 0.550 169 R N 0.355 120.996 120.500 0.234 0.000 3.264 169 R HA -0.199 4.260 4.340 0.197 0.000 0.251 169 R C -0.351 176.233 176.300 0.473 0.000 0.971 169 R CA 0.496 56.796 56.100 0.335 0.000 0.658 169 R CB -1.483 28.820 30.300 0.005 0.000 1.095 169 R HN 0.328 nan 8.270 nan 0.000 0.443 170 K N 1.104 121.749 120.400 0.408 0.000 2.318 170 K HA 0.676 5.115 4.320 0.197 0.000 0.249 170 K C -1.185 175.554 176.600 0.231 0.000 0.942 170 K CA -0.844 55.617 56.287 0.291 0.000 0.808 170 K CB 1.590 34.201 32.500 0.185 0.000 1.189 170 K HN 0.157 nan 8.250 nan 0.000 0.428 171 L N 2.976 124.299 121.223 0.167 0.000 2.431 171 L HA 0.624 5.083 4.340 0.197 0.000 0.266 171 L C -1.578 175.310 176.870 0.031 0.000 0.978 171 L CA -0.673 54.217 54.840 0.082 0.000 0.822 171 L CB 1.728 43.860 42.059 0.121 0.000 1.310 171 L HN 0.640 nan 8.230 nan 0.000 0.409 172 R N 4.149 124.646 120.500 -0.005 0.000 2.575 172 R HA 0.470 4.929 4.340 0.197 0.000 0.293 172 R C -1.445 174.841 176.300 -0.023 0.000 0.983 172 R CA -0.880 55.219 56.100 -0.001 0.000 0.887 172 R CB 2.091 32.390 30.300 -0.001 0.000 1.184 172 R HN 0.551 nan 8.270 nan 0.000 0.445 173 L N 5.176 126.410 121.223 0.019 0.000 2.278 173 L HA 0.438 4.896 4.340 0.197 0.000 0.287 173 L C -0.035 176.883 176.870 0.081 0.000 1.072 173 L CA -0.082 54.736 54.840 -0.038 0.000 0.819 173 L CB 0.147 42.179 42.059 -0.044 0.000 1.176 173 L HN 0.665 nan 8.230 nan 0.000 0.435 174 I N 0.637 121.152 120.570 -0.091 0.000 3.436 174 I HA 0.630 4.919 4.170 0.197 0.000 0.296 174 I C -0.375 175.610 176.117 -0.219 0.000 1.143 174 I CA -0.959 60.294 61.300 -0.079 0.000 1.009 174 I CB 1.229 39.131 38.000 -0.164 0.000 1.301 174 I HN 0.544 nan 8.210 nan 0.000 0.503 175 D N 1.274 121.570 120.400 -0.173 0.000 3.278 175 D HA -0.213 4.546 4.640 0.197 0.000 0.233 175 D C -0.834 175.264 176.300 -0.337 0.000 1.149 175 D CA 0.739 54.636 54.000 -0.173 0.000 0.957 175 D CB -0.523 40.188 40.800 -0.148 0.000 0.913 175 D HN 0.676 nan 8.370 nan 0.000 0.409 176 W N 1.124 122.325 121.300 -0.164 0.000 3.400 176 W HA 0.424 5.198 4.660 0.191 0.000 0.347 176 W C 2.187 178.565 176.519 -0.235 0.000 1.218 176 W CA 0.100 57.291 57.345 -0.257 0.000 1.837 176 W CB 0.134 29.509 29.460 -0.141 0.000 1.067 176 W HN 0.448 nan 8.180 nan 0.000 0.701 177 G N 0.046 108.806 108.800 -0.066 0.000 2.509 177 G HA2 -0.155 3.923 3.960 0.197 0.000 0.218 177 G HA3 -0.155 3.923 3.960 0.197 0.000 0.218 177 G C 1.219 176.025 174.900 -0.157 0.000 1.124 177 G CA 0.555 45.601 45.100 -0.089 0.000 0.776 177 G HN 0.296 nan 8.290 nan 0.000 0.547 178 L N 0.293 121.399 121.223 -0.195 0.000 2.640 178 L HA 0.375 4.833 4.340 0.197 0.000 0.230 178 L C 1.604 178.376 176.870 -0.163 0.000 1.123 178 L CA -0.447 54.293 54.840 -0.167 0.000 0.900 178 L CB 0.145 42.120 42.059 -0.140 0.000 1.146 178 L HN 0.187 nan 8.230 nan 0.000 0.484 179 A N 0.727 123.435 122.820 -0.186 0.000 2.425 179 A HA 0.329 4.767 4.320 0.197 0.000 0.242 179 A C -0.118 177.395 177.584 -0.118 0.000 1.077 179 A CA 0.305 52.272 52.037 -0.117 0.000 0.781 179 A CB 0.614 19.658 19.000 0.073 0.000 1.020 179 A HN 0.218 nan 8.150 nan 0.000 0.494 180 E N 0.031 120.163 120.200 -0.114 0.000 2.390 180 E HA 0.591 5.060 4.350 0.197 0.000 0.277 180 E C -1.645 174.888 176.600 -0.111 0.000 0.939 180 E CA -0.629 55.725 56.400 -0.076 0.000 0.769 180 E CB 0.765 30.474 29.700 0.015 0.000 1.251 180 E HN 0.385 nan 8.360 nan 0.000 0.450 181 F N 2.362 122.387 119.950 0.125 0.000 2.456 181 F HA 0.224 4.870 4.527 0.199 0.000 0.358 181 F C 0.034 175.815 175.800 -0.032 0.000 1.095 181 F CA -0.178 57.863 58.000 0.068 0.000 1.216 181 F CB 0.477 39.535 39.000 0.095 0.000 1.125 181 F HN 0.368 nan 8.300 nan 0.000 0.549 182 Y N 3.734 124.001 120.300 -0.054 0.000 2.365 182 Y HA 0.302 4.973 4.550 0.202 0.000 0.340 182 Y C -0.795 174.964 175.900 -0.236 0.000 1.016 182 Y CA -0.705 57.296 58.100 -0.165 0.000 1.196 182 Y CB -0.093 38.096 38.460 -0.451 0.000 1.167 182 Y HN 0.526 nan 8.280 nan 0.000 0.509 183 H N 6.844 125.548 119.070 -0.610 0.000 2.547 183 H HA 0.337 5.013 4.556 0.199 0.000 0.342 183 H C -2.451 172.332 175.328 -0.909 0.000 1.048 183 H CA -2.333 53.323 56.048 -0.652 0.000 1.204 183 H CB 1.219 30.726 29.762 -0.426 0.000 1.493 183 H HN 0.523 nan 8.280 nan 0.000 0.511 184 P HA -0.025 nan 4.420 nan 0.000 0.262 184 P C 0.990 178.174 177.300 -0.193 0.000 1.182 184 P CA 1.126 64.035 63.100 -0.319 0.000 0.761 184 P CB 0.696 32.363 31.700 -0.055 0.000 0.795 185 G N 1.772 110.505 108.800 -0.111 0.000 2.199 185 G HA2 -0.274 3.805 3.960 0.197 0.000 0.254 185 G HA3 -0.274 3.805 3.960 0.197 0.000 0.254 185 G C 0.213 174.999 174.900 -0.190 0.000 0.982 185 G CA 0.120 45.159 45.100 -0.102 0.000 0.632 185 G HN 0.692 nan 8.290 nan 0.000 0.529 186 Q N 1.005 120.634 119.800 -0.286 0.000 2.327 186 Q HA 0.471 4.929 4.340 0.197 0.000 0.254 186 Q C 0.012 175.659 176.000 -0.587 0.000 0.952 186 Q CA -0.067 55.455 55.803 -0.468 0.000 0.884 186 Q CB 0.345 28.712 28.738 -0.619 0.000 1.224 186 Q HN 0.553 nan 8.270 nan 0.000 0.422 187 E N 2.664 122.531 120.200 -0.555 0.000 2.249 187 E HA 0.217 4.685 4.350 0.197 0.000 0.280 187 E C -1.298 174.926 176.600 -0.627 0.000 1.016 187 E CA -0.286 55.826 56.400 -0.480 0.000 0.830 187 E CB 0.932 30.456 29.700 -0.293 0.000 1.081 187 E HN 0.462 nan 8.360 nan 0.000 0.395 188 Y N 0.793 120.902 120.300 -0.318 0.000 2.587 188 Y HA 0.183 4.853 4.550 0.200 0.000 0.337 188 Y C 0.459 176.328 175.900 -0.051 0.000 1.065 188 Y CA -1.201 56.745 58.100 -0.258 0.000 1.126 188 Y CB 1.056 39.160 38.460 -0.593 0.000 1.279 188 Y HN 0.437 nan 8.280 nan 0.000 0.489 189 N N 0.466 119.305 118.700 0.232 0.000 2.497 189 N HA 0.057 4.916 4.740 0.197 0.000 0.268 189 N C 0.522 176.199 175.510 0.279 0.000 1.171 189 N CA -0.003 53.164 53.050 0.194 0.000 0.948 189 N CB 1.315 39.892 38.487 0.151 0.000 1.069 189 N HN 0.576 nan 8.380 nan 0.000 0.460 190 V N 1.745 121.776 119.914 0.195 0.000 3.461 190 V HA 0.196 4.435 4.120 0.197 0.000 0.267 190 V C 0.823 176.947 176.094 0.051 0.000 1.186 190 V CA 0.693 63.075 62.300 0.137 0.000 1.154 190 V CB -0.557 31.319 31.823 0.088 0.000 0.802 190 V HN 0.510 nan 8.190 nan 0.000 0.474 191 R N 1.804 122.344 120.500 0.068 0.000 4.496 191 R HA 0.465 4.924 4.340 0.197 0.000 0.211 191 R C -0.280 176.049 176.300 0.048 0.000 1.738 191 R CA 0.145 56.270 56.100 0.042 0.000 1.528 191 R CB 0.418 30.748 30.300 0.049 0.000 1.414 191 R HN 0.647 nan 8.270 nan 0.000 0.812 192 V N -2.908 117.020 119.914 0.022 0.000 3.158 192 V HA 0.957 5.195 4.120 0.197 0.000 0.311 192 V C 0.045 176.134 176.094 -0.009 0.000 1.181 192 V CA -0.777 61.532 62.300 0.015 0.000 1.054 192 V CB 1.626 33.461 31.823 0.019 0.000 1.085 192 V HN 0.567 nan 8.190 nan 0.000 0.446 193 A N 0.830 123.650 122.820 0.000 0.000 3.938 193 A HA 0.068 4.506 4.320 0.197 0.000 0.617 193 A C 0.158 177.767 177.584 0.042 0.000 0.745 193 A CA 0.430 52.482 52.037 0.026 0.000 0.311 193 A CB -2.268 16.759 19.000 0.045 0.000 3.551 193 A HN 2.120 nan 8.150 nan 0.000 0.519 194 S N 0.153 115.909 115.700 0.093 0.000 2.617 194 S HA 0.515 5.104 4.470 0.197 0.000 0.283 194 S C 1.463 176.115 174.600 0.087 0.000 1.189 194 S CA 0.014 58.266 58.200 0.085 0.000 1.036 194 S CB 1.576 64.855 63.200 0.133 0.000 1.014 194 S HN 0.891 nan 8.310 nan 0.000 0.522 195 R N 0.718 121.166 120.500 -0.086 0.000 2.133 195 R HA -0.227 4.231 4.340 0.197 0.000 0.245 195 R C 1.033 177.299 176.300 -0.057 0.000 1.137 195 R CA 2.151 58.159 56.100 -0.152 0.000 0.947 195 R CB -0.503 29.598 30.300 -0.332 0.000 0.865 195 R HN 0.748 nan 8.270 nan 0.000 0.437 196 Y N -1.196 119.116 120.300 0.020 0.000 2.509 196 Y HA -0.062 4.606 4.550 0.196 0.000 0.293 196 Y C 1.347 177.010 175.900 -0.396 0.000 1.133 196 Y CA 0.601 58.563 58.100 -0.230 0.000 1.283 196 Y CB -0.066 38.109 38.460 -0.475 0.000 1.001 196 Y HN 0.077 nan 8.280 nan 0.000 0.555 197 F N -0.557 119.551 119.950 0.263 0.000 2.682 197 F HA 0.242 4.886 4.527 0.195 0.000 0.308 197 F C 0.710 176.669 175.800 0.265 0.000 1.093 197 F CA -0.800 57.354 58.000 0.256 0.000 1.244 197 F CB 0.006 39.081 39.000 0.125 0.000 1.052 197 F HN -0.351 nan 8.300 nan 0.000 0.573 198 K N 1.413 121.966 120.400 0.256 0.000 2.416 198 K HA 0.274 4.712 4.320 0.197 0.000 0.283 198 K C 0.823 177.367 176.600 -0.093 0.000 1.037 198 K CA -0.149 56.180 56.287 0.070 0.000 0.995 198 K CB 0.465 32.955 32.500 -0.018 0.000 0.938 198 K HN 0.213 nan 8.250 nan 0.000 0.475 199 G N 3.623 112.257 108.800 -0.276 0.000 2.527 199 G HA2 0.071 4.150 3.960 0.197 0.000 0.248 199 G HA3 0.071 4.150 3.960 0.197 0.000 0.248 199 G C -1.692 172.791 174.900 -0.695 0.000 1.231 199 G CA -1.334 43.274 45.100 -0.819 0.000 0.838 199 G HN 0.378 nan 8.290 nan 0.000 0.570 200 P HA -0.177 nan 4.420 nan 0.000 0.216 200 P C 1.902 179.115 177.300 -0.146 0.000 1.150 200 P CA 1.566 64.393 63.100 -0.455 0.000 0.843 200 P CB 0.178 31.620 31.700 -0.431 0.000 0.787 201 E N 0.560 120.698 120.200 -0.104 0.000 2.070 201 E HA -0.195 4.273 4.350 0.197 0.000 0.197 201 E C 1.993 178.581 176.600 -0.020 0.000 1.004 201 E CA 1.385 57.810 56.400 0.042 0.000 0.805 201 E CB -1.517 28.184 29.700 0.003 0.000 0.744 201 E HN 0.278 nan 8.360 nan 0.000 0.451 202 L N 0.388 121.516 121.223 -0.160 0.000 2.046 202 L HA -0.133 4.326 4.340 0.197 0.000 0.208 202 L C 2.869 179.700 176.870 -0.065 0.000 1.077 202 L CA 1.073 55.834 54.840 -0.132 0.000 0.747 202 L CB -0.576 41.365 42.059 -0.195 0.000 0.896 202 L HN 0.062 nan 8.230 nan 0.000 0.432 203 L N -0.154 121.014 121.223 -0.092 0.000 2.376 203 L HA -0.065 4.393 4.340 0.197 0.000 0.219 203 L C 1.953 178.834 176.870 0.018 0.000 1.133 203 L CA 0.357 55.166 54.840 -0.052 0.000 0.816 203 L CB -0.249 41.755 42.059 -0.091 0.000 0.933 203 L HN 0.266 nan 8.230 nan 0.000 0.449 204 V N -5.468 114.450 119.914 0.007 0.000 3.483 204 V HA 0.241 4.479 4.120 0.197 0.000 0.301 204 V C 0.456 176.600 176.094 0.083 0.000 1.389 204 V CA 0.053 62.371 62.300 0.029 0.000 1.101 204 V CB 0.123 31.917 31.823 -0.049 0.000 0.971 204 V HN 0.380 nan 8.190 nan 0.000 0.434 205 D N -0.129 120.323 120.400 0.087 0.000 2.873 205 D HA -0.252 4.506 4.640 0.197 0.000 0.228 205 D C -0.547 175.822 176.300 0.115 0.000 1.122 205 D CA 0.731 54.788 54.000 0.095 0.000 0.758 205 D CB -1.906 38.953 40.800 0.098 0.000 1.094 205 D HN 0.809 nan 8.370 nan 0.000 0.434 206 Y N 1.021 121.324 120.300 0.005 0.000 2.425 206 Y HA 0.374 5.042 4.550 0.196 0.000 0.347 206 Y C 1.531 177.487 175.900 0.093 0.000 0.976 206 Y CA 0.137 58.234 58.100 -0.004 0.000 1.190 206 Y CB 0.721 39.122 38.460 -0.099 0.000 1.136 206 Y HN 0.032 nan 8.280 nan 0.000 0.517 207 Q N 3.995 123.536 119.800 -0.432 0.000 2.354 207 Q HA 0.028 4.486 4.340 0.197 0.000 0.203 207 Q C 0.755 176.532 176.000 -0.372 0.000 0.933 207 Q CA 0.489 56.155 55.803 -0.228 0.000 0.901 207 Q CB 0.357 28.975 28.738 -0.199 0.000 1.007 207 Q HN 0.737 nan 8.270 nan 0.000 0.495 208 M N 1.976 121.165 119.600 -0.685 0.000 3.607 208 M HA 0.120 4.718 4.480 0.197 0.000 0.206 208 M C -0.941 175.340 176.300 -0.031 0.000 1.314 208 M CA -0.374 54.725 55.300 -0.335 0.000 1.526 208 M CB 0.050 32.490 32.600 -0.267 0.000 1.101 208 M HN 0.038 nan 8.290 nan 0.000 0.539 209 Y N -1.414 118.897 120.300 0.017 0.000 2.436 209 Y HA 0.772 5.439 4.550 0.196 0.000 0.336 209 Y C -0.263 175.615 175.900 -0.037 0.000 1.318 209 Y CA -1.033 57.021 58.100 -0.077 0.000 1.493 209 Y CB 0.322 38.701 38.460 -0.136 0.000 1.547 209 Y HN 0.442 nan 8.280 nan 0.000 0.549 210 D N -3.055 117.401 120.400 0.093 0.000 3.057 210 D HA 0.169 4.928 4.640 0.197 0.000 0.328 210 D C 0.254 176.369 176.300 -0.309 0.000 1.317 210 D CA -0.822 52.973 54.000 -0.342 0.000 0.973 210 D CB 0.035 40.442 40.800 -0.655 0.000 1.424 210 D HN 0.448 nan 8.370 nan 0.000 0.569 211 Y N 0.187 120.266 120.300 -0.369 0.000 2.219 211 Y HA -0.224 4.449 4.550 0.205 0.000 0.283 211 Y C 2.630 178.356 175.900 -0.290 0.000 1.191 211 Y CA 1.623 59.404 58.100 -0.531 0.000 1.199 211 Y CB -0.723 37.184 38.460 -0.921 0.000 0.972 211 Y HN 0.408 nan 8.280 nan 0.000 0.527 212 S N 0.101 115.812 115.700 0.018 0.000 2.442 212 S HA -0.198 4.390 4.470 0.197 0.000 0.236 212 S C 1.875 176.547 174.600 0.120 0.000 1.007 212 S CA 1.067 59.328 58.200 0.103 0.000 0.965 212 S CB -0.777 62.517 63.200 0.156 0.000 0.773 212 S HN 0.434 nan 8.310 nan 0.000 0.504 213 L N 2.693 123.955 121.223 0.064 0.000 2.043 213 L HA -0.134 4.324 4.340 0.197 0.000 0.212 213 L C 1.578 178.523 176.870 0.125 0.000 1.075 213 L CA 2.113 56.973 54.840 0.034 0.000 0.752 213 L CB -0.981 41.008 42.059 -0.117 0.000 0.891 213 L HN 0.105 nan 8.230 nan 0.000 0.432 214 D N -0.912 119.573 120.400 0.142 0.000 2.218 214 D HA -0.157 4.601 4.640 0.197 0.000 0.204 214 D C 2.144 178.532 176.300 0.146 0.000 0.976 214 D CA 1.184 55.282 54.000 0.163 0.000 0.853 214 D CB -0.068 40.897 40.800 0.274 0.000 0.939 214 D HN 0.364 nan 8.370 nan 0.000 0.481 215 M N -0.819 118.882 119.600 0.167 0.000 2.288 215 M HA -0.073 4.526 4.480 0.197 0.000 0.266 215 M C 2.107 178.448 176.300 0.069 0.000 1.072 215 M CA 0.531 55.894 55.300 0.106 0.000 1.132 215 M CB -1.074 31.594 32.600 0.114 0.000 1.386 215 M HN 0.278 nan 8.290 nan 0.000 0.432 216 W N 1.708 123.001 121.300 -0.012 0.000 2.333 216 W HA -0.195 4.585 4.660 0.199 0.000 0.316 216 W C 2.001 178.536 176.519 0.027 0.000 1.215 216 W CA 1.979 59.314 57.345 -0.015 0.000 1.278 216 W CB -0.494 28.955 29.460 -0.018 0.000 1.154 216 W HN 0.211 nan 8.180 nan 0.000 0.486 217 S N 1.424 117.273 115.700 0.248 0.000 2.374 217 S HA -0.264 4.324 4.470 0.197 0.000 0.227 217 S C 1.753 176.391 174.600 0.064 0.000 1.037 217 S CA 1.746 60.086 58.200 0.232 0.000 1.024 217 S CB -0.945 62.370 63.200 0.191 0.000 0.861 217 S HN 0.304 nan 8.310 nan 0.000 0.456 218 L N 1.904 123.104 121.223 -0.039 0.000 2.083 218 L HA 0.014 4.472 4.340 0.197 0.000 0.209 218 L C 2.258 178.994 176.870 -0.224 0.000 1.083 218 L CA 1.810 56.584 54.840 -0.110 0.000 0.752 218 L CB -1.120 40.886 42.059 -0.088 0.000 0.899 218 L HN 0.315 nan 8.230 nan 0.000 0.433 219 G N -1.319 107.273 108.800 -0.347 0.000 2.418 219 G HA2 -0.269 3.809 3.960 0.197 0.000 0.217 219 G HA3 -0.269 3.809 3.960 0.197 0.000 0.217 219 G C 1.569 176.146 174.900 -0.538 0.000 1.158 219 G CA 0.967 45.735 45.100 -0.553 0.000 0.771 219 G HN 0.535 nan 8.290 nan 0.000 0.545 220 C N 0.515 119.567 119.300 -0.415 0.000 2.429 220 C HA 0.003 4.581 4.460 0.197 0.000 0.277 220 C C 3.004 177.917 174.990 -0.129 0.000 1.262 220 C CA 1.081 59.939 59.018 -0.267 0.000 1.733 220 C CB -0.906 26.782 27.740 -0.087 0.000 2.010 220 C HN 0.463 nan 8.230 nan 0.000 0.483 221 M N -0.088 119.532 119.600 0.033 0.000 2.086 221 M HA -0.161 4.437 4.480 0.197 0.000 0.261 221 M C 2.238 178.443 176.300 -0.158 0.000 1.067 221 M CA 1.577 56.905 55.300 0.046 0.000 1.116 221 M CB -0.604 32.002 32.600 0.011 0.000 1.348 221 M HN 0.336 nan 8.290 nan 0.000 0.407 222 L N 0.810 121.859 121.223 -0.291 0.000 2.012 222 L HA -0.113 4.346 4.340 0.197 0.000 0.210 222 L C 2.571 179.106 176.870 -0.559 0.000 1.073 222 L CA 2.245 56.841 54.840 -0.406 0.000 0.748 222 L CB -0.960 40.798 42.059 -0.501 0.000 0.891 222 L HN 0.217 nan 8.230 nan 0.000 0.431 223 A N -0.880 121.524 122.820 -0.693 0.000 1.908 223 A HA -0.244 4.194 4.320 0.197 0.000 0.218 223 A C 2.504 179.758 177.584 -0.551 0.000 1.181 223 A CA 2.287 53.772 52.037 -0.920 0.000 0.627 223 A CB -1.220 16.914 19.000 -1.444 0.000 0.818 223 A HN 0.688 nan 8.150 nan 0.000 0.445 224 S N -0.560 114.955 115.700 -0.308 0.000 2.382 224 S HA -0.164 4.424 4.470 0.197 0.000 0.228 224 S C 2.024 176.585 174.600 -0.064 0.000 1.027 224 S CA 1.743 59.909 58.200 -0.056 0.000 0.991 224 S CB -0.543 62.691 63.200 0.056 0.000 0.823 224 S HN 0.518 nan 8.310 nan 0.000 0.469 225 M N 1.469 120.952 119.600 -0.196 0.000 2.160 225 M HA 0.143 4.741 4.480 0.197 0.000 0.264 225 M C 2.456 178.593 176.300 -0.271 0.000 1.073 225 M CA 1.631 56.783 55.300 -0.248 0.000 1.142 225 M CB -0.614 31.759 32.600 -0.379 0.000 1.358 225 M HN 0.515 nan 8.290 nan 0.000 0.422 226 I N -2.740 117.569 120.570 -0.435 0.000 2.546 226 I HA -0.139 4.149 4.170 0.197 0.000 0.255 226 I C 1.288 177.110 176.117 -0.492 0.000 1.163 226 I CA 1.411 62.385 61.300 -0.544 0.000 1.457 226 I CB -0.388 37.150 38.000 -0.769 0.000 1.092 226 I HN 0.056 nan 8.210 nan 0.000 0.434 227 F N 1.606 121.436 119.950 -0.199 0.000 2.749 227 F HA 0.367 5.015 4.527 0.202 0.000 0.300 227 F C 0.717 176.505 175.800 -0.020 0.000 1.103 227 F CA -0.619 57.313 58.000 -0.113 0.000 1.342 227 F CB -0.178 38.799 39.000 -0.038 0.000 1.098 227 F HN -0.011 nan 8.300 nan 0.000 0.586 228 R N 1.341 121.915 120.500 0.123 0.000 3.264 228 R HA -0.235 4.224 4.340 0.197 0.000 0.251 228 R C -0.121 176.296 176.300 0.195 0.000 0.971 228 R CA 0.421 56.610 56.100 0.149 0.000 0.658 228 R CB -1.874 28.530 30.300 0.172 0.000 1.095 228 R HN 0.398 nan 8.270 nan 0.000 0.443 229 K N 0.887 121.401 120.400 0.191 0.000 2.613 229 K HA 0.249 4.688 4.320 0.197 0.000 0.248 229 K C -0.974 175.681 176.600 0.091 0.000 0.959 229 K CA -0.412 55.971 56.287 0.159 0.000 0.855 229 K CB 1.410 34.038 32.500 0.213 0.000 1.143 229 K HN 0.217 nan 8.250 nan 0.000 0.437 230 E N 6.395 126.614 120.200 0.032 0.000 2.182 230 E HA 0.367 4.836 4.350 0.197 0.000 0.258 230 E C -2.220 174.252 176.600 -0.213 0.000 0.879 230 E CA -1.984 54.405 56.400 -0.017 0.000 0.754 230 E CB 1.183 30.934 29.700 0.084 0.000 1.162 230 E HN 0.433 nan 8.360 nan 0.000 0.419 231 P HA 0.118 nan 4.420 nan 0.000 0.278 231 P C 0.141 177.254 177.300 -0.312 0.000 1.266 231 P CA -0.485 62.359 63.100 -0.426 0.000 0.807 231 P CB 0.741 31.901 31.700 -0.900 0.000 1.094 232 F N 0.136 119.831 119.950 -0.425 0.000 2.128 232 F HA 0.113 4.762 4.527 0.203 0.000 0.295 232 F C 0.650 176.139 175.800 -0.518 0.000 1.100 232 F CA 0.835 58.525 58.000 -0.517 0.000 1.260 232 F CB -0.212 38.356 39.000 -0.720 0.000 1.009 232 F HN 0.008 nan 8.300 nan 0.000 0.476 233 F N 0.421 120.250 119.950 -0.203 0.000 2.313 233 F HA 0.230 4.874 4.527 0.195 0.000 0.369 233 F C 0.032 175.747 175.800 -0.142 0.000 1.109 233 F CA -0.683 57.210 58.000 -0.178 0.000 1.132 233 F CB -0.136 38.866 39.000 0.004 0.000 1.291 233 F HN -0.036 nan 8.300 nan 0.000 0.496 234 H N 2.371 121.370 119.070 -0.118 0.000 2.565 234 H HA 0.415 5.090 4.556 0.198 0.000 0.231 234 H C 0.670 175.955 175.328 -0.073 0.000 1.692 234 H CA -0.618 55.300 56.048 -0.218 0.000 1.269 234 H CB 0.081 29.681 29.762 -0.270 0.000 1.615 234 H HN 0.803 nan 8.280 nan 0.000 0.554 235 G N 1.085 110.057 108.800 0.287 0.000 2.483 235 G HA2 -0.055 4.023 3.960 0.197 0.000 0.248 235 G HA3 -0.055 4.023 3.960 0.197 0.000 0.248 235 G C 0.449 175.446 174.900 0.162 0.000 1.248 235 G CA -0.447 44.724 45.100 0.118 0.000 0.838 235 G HN 0.724 nan 8.290 nan 0.000 0.566 236 H N 0.724 119.896 119.070 0.169 0.000 2.470 236 H HA 0.059 4.733 4.556 0.198 0.000 0.289 236 H C 0.414 175.809 175.328 0.112 0.000 1.033 236 H CA 1.383 57.508 56.048 0.129 0.000 1.331 236 H CB 0.435 30.242 29.762 0.076 0.000 1.414 236 H HN 0.777 nan 8.280 nan 0.000 0.545 237 D N -2.051 118.470 120.400 0.202 0.000 2.768 237 D HA 0.046 4.805 4.640 0.197 0.000 0.327 237 D C 0.436 176.754 176.300 0.030 0.000 1.302 237 D CA -0.725 53.341 54.000 0.110 0.000 0.897 237 D CB 0.065 40.959 40.800 0.156 0.000 1.420 237 D HN -0.329 nan 8.370 nan 0.000 0.494 238 N N -1.084 117.540 118.700 -0.126 0.000 2.309 238 N HA -0.057 4.802 4.740 0.197 0.000 0.182 238 N C 1.193 176.569 175.510 -0.223 0.000 1.018 238 N CA 1.095 53.998 53.050 -0.245 0.000 0.876 238 N CB -0.378 37.869 38.487 -0.401 0.000 0.972 238 N HN 0.440 nan 8.380 nan 0.000 0.434 239 Y N 0.521 120.876 120.300 0.092 0.000 2.176 239 Y HA -0.042 4.627 4.550 0.198 0.000 0.291 239 Y C 2.254 178.288 175.900 0.223 0.000 1.122 239 Y CA 0.749 58.925 58.100 0.126 0.000 1.128 239 Y CB -0.495 37.855 38.460 -0.183 0.000 1.005 239 Y HN -0.011 nan 8.280 nan 0.000 0.509 240 D N 0.102 120.671 120.400 0.282 0.000 2.182 240 D HA -0.227 4.531 4.640 0.197 0.000 0.201 240 D C 2.072 178.451 176.300 0.131 0.000 0.986 240 D CA 1.155 55.272 54.000 0.195 0.000 0.847 240 D CB -0.053 40.840 40.800 0.155 0.000 0.942 240 D HN 0.181 nan 8.370 nan 0.000 0.467 241 Q N -0.285 119.584 119.800 0.116 0.000 2.112 241 Q HA -0.137 4.321 4.340 0.197 0.000 0.206 241 Q C 1.963 177.983 176.000 0.034 0.000 0.987 241 Q CA 1.212 57.063 55.803 0.081 0.000 0.858 241 Q CB -0.582 28.191 28.738 0.059 0.000 0.905 241 Q HN 0.423 nan 8.270 nan 0.000 0.420 242 L N -0.823 120.443 121.223 0.070 0.000 2.156 242 L HA -0.053 4.405 4.340 0.197 0.000 0.208 242 L C 1.974 178.843 176.870 -0.001 0.000 1.095 242 L CA 1.198 56.030 54.840 -0.014 0.000 0.770 242 L CB -0.403 41.611 42.059 -0.076 0.000 0.914 242 L HN 0.144 nan 8.230 nan 0.000 0.439 243 V N -0.242 119.734 119.914 0.104 0.000 2.343 243 V HA -0.231 4.008 4.120 0.197 0.000 0.247 243 V C 2.764 178.851 176.094 -0.011 0.000 1.051 243 V CA 1.491 63.841 62.300 0.085 0.000 1.036 243 V CB -0.849 31.069 31.823 0.157 0.000 0.654 243 V HN 0.405 nan 8.190 nan 0.000 0.451 244 R N -0.024 120.472 120.500 -0.008 0.000 2.081 244 R HA -0.032 4.427 4.340 0.197 0.000 0.235 244 R C 2.156 178.440 176.300 -0.026 0.000 1.131 244 R CA 1.504 57.596 56.100 -0.012 0.000 0.960 244 R CB -0.858 29.471 30.300 0.048 0.000 0.856 244 R HN 0.479 nan 8.270 nan 0.000 0.436 245 I N 0.619 121.076 120.570 -0.187 0.000 2.179 245 I HA -0.238 4.050 4.170 0.197 0.000 0.242 245 I C 2.449 178.510 176.117 -0.094 0.000 1.088 245 I CA 1.428 62.486 61.300 -0.402 0.000 1.357 245 I CB -0.481 37.224 38.000 -0.491 0.000 1.051 245 I HN 0.082 nan 8.210 nan 0.000 0.409 246 A N 0.585 123.405 122.820 0.000 0.000 2.019 246 A HA -0.205 4.233 4.320 0.197 0.000 0.219 246 A C 2.227 179.811 177.584 0.000 0.000 1.164 246 A CA 1.433 53.531 52.037 0.102 0.000 0.644 246 A CB -0.465 18.596 19.000 0.100 0.000 0.805 246 A HN 0.340 nan 8.150 nan 0.000 0.449 247 K N -0.621 119.674 120.400 -0.175 0.000 2.360 247 K HA -0.010 4.428 4.320 0.197 0.000 0.201 247 K C 1.430 177.999 176.600 -0.051 0.000 1.046 247 K CA 1.175 57.286 56.287 -0.293 0.000 0.945 247 K CB -0.051 32.247 32.500 -0.337 0.000 0.750 247 K HN 0.409 nan 8.250 nan 0.000 0.464 248 V N 0.329 120.268 119.914 0.041 0.000 2.806 248 V HA -0.036 4.202 4.120 0.197 0.000 0.239 248 V C 1.759 177.846 176.094 -0.012 0.000 1.113 248 V CA 0.666 63.016 62.300 0.084 0.000 1.137 248 V CB 0.003 31.967 31.823 0.234 0.000 0.865 248 V HN 0.182 nan 8.190 nan 0.000 0.482 249 L N 0.461 121.691 121.223 0.012 0.000 2.509 249 L HA 0.420 4.879 4.340 0.197 0.000 0.222 249 L C 1.098 178.052 176.870 0.140 0.000 1.123 249 L CA 0.856 55.684 54.840 -0.020 0.000 0.856 249 L CB -0.548 41.332 42.059 -0.297 0.000 0.985 249 L HN 0.576 nan 8.230 nan 0.000 0.456 250 G N 0.233 109.136 108.800 0.173 0.000 2.712 250 G HA2 -0.252 3.826 3.960 0.197 0.000 0.686 250 G HA3 -0.252 3.826 3.960 0.197 0.000 0.686 250 G C 0.556 175.602 174.900 0.242 0.000 1.321 250 G CA -0.119 45.104 45.100 0.204 0.000 0.813 250 G HN 0.197 nan 8.290 nan 0.000 0.599 251 T N -2.115 112.556 114.554 0.195 0.000 3.014 251 T HA 0.136 4.605 4.350 0.197 0.000 0.263 251 T C 1.708 176.491 174.700 0.139 0.000 1.078 251 T CA 1.734 63.907 62.100 0.122 0.000 1.135 251 T CB 0.053 69.032 68.868 0.186 0.000 0.895 251 T HN 0.658 nan 8.240 nan 0.000 0.480 252 E N 1.326 121.623 120.200 0.162 0.000 2.077 252 E HA -0.138 4.331 4.350 0.197 0.000 0.193 252 E C 1.782 178.452 176.600 0.117 0.000 0.989 252 E CA 1.257 57.751 56.400 0.157 0.000 0.800 252 E CB -0.105 29.659 29.700 0.107 0.000 0.746 252 E HN 0.473 nan 8.360 nan 0.000 0.452 253 D N 0.522 120.996 120.400 0.122 0.000 2.219 253 D HA -0.116 4.643 4.640 0.197 0.000 0.205 253 D C 1.899 178.111 176.300 -0.147 0.000 0.970 253 D CA 0.393 54.471 54.000 0.130 0.000 0.851 253 D CB -0.059 40.934 40.800 0.321 0.000 0.943 253 D HN 0.080 nan 8.370 nan 0.000 0.488 254 L N -0.148 120.762 121.223 -0.521 0.000 2.027 254 L HA -0.169 4.290 4.340 0.197 0.000 0.206 254 L C 1.942 178.535 176.870 -0.461 0.000 1.074 254 L CA 1.640 55.886 54.840 -0.990 0.000 0.745 254 L CB -0.839 40.630 42.059 -0.984 0.000 0.898 254 L HN -0.035 nan 8.230 nan 0.000 0.433 255 Y N 0.114 120.302 120.300 -0.188 0.000 2.224 255 Y HA -0.219 4.450 4.550 0.198 0.000 0.289 255 Y C 2.443 178.302 175.900 -0.069 0.000 1.146 255 Y CA 1.568 59.602 58.100 -0.109 0.000 1.182 255 Y CB -0.659 37.757 38.460 -0.074 0.000 0.983 255 Y HN 0.288 nan 8.280 nan 0.000 0.524 256 D N -1.284 119.173 120.400 0.095 0.000 2.117 256 D HA -0.217 4.542 4.640 0.197 0.000 0.197 256 D C 1.955 178.308 176.300 0.088 0.000 0.987 256 D CA 1.242 55.289 54.000 0.078 0.000 0.829 256 D CB -0.661 40.188 40.800 0.082 0.000 0.961 256 D HN 0.320 nan 8.370 nan 0.000 0.460 257 Y N 2.023 122.285 120.300 -0.063 0.000 2.070 257 Y HA -0.192 4.478 4.550 0.199 0.000 0.280 257 Y C 2.193 178.110 175.900 0.028 0.000 1.148 257 Y CA 1.538 59.629 58.100 -0.016 0.000 1.125 257 Y CB -0.752 37.645 38.460 -0.104 0.000 0.975 257 Y HN 0.075 nan 8.280 nan 0.000 0.492 258 I N -2.027 118.426 120.570 -0.194 0.000 2.394 258 I HA -0.183 4.106 4.170 0.197 0.000 0.251 258 I C 1.560 177.610 176.117 -0.112 0.000 1.136 258 I CA 1.981 63.120 61.300 -0.270 0.000 1.425 258 I CB -0.567 37.307 38.000 -0.210 0.000 1.079 258 I HN 0.031 nan 8.210 nan 0.000 0.425 259 D N 1.774 122.149 120.400 -0.041 0.000 2.144 259 D HA -0.178 4.580 4.640 0.197 0.000 0.200 259 D C 2.100 178.351 176.300 -0.081 0.000 0.978 259 D CA 1.358 55.342 54.000 -0.028 0.000 0.833 259 D CB -0.224 40.578 40.800 0.003 0.000 0.961 259 D HN 0.491 nan 8.370 nan 0.000 0.470 260 K N -0.129 120.193 120.400 -0.130 0.000 2.063 260 K HA -0.173 4.265 4.320 0.197 0.000 0.208 260 K C 1.090 177.418 176.600 -0.453 0.000 1.048 260 K CA 1.170 57.277 56.287 -0.299 0.000 0.928 260 K CB -0.109 32.161 32.500 -0.384 0.000 0.713 260 K HN 0.191 nan 8.250 nan 0.000 0.442 261 Y N 0.771 120.952 120.300 -0.199 0.000 2.468 261 Y HA 0.191 4.859 4.550 0.196 0.000 0.268 261 Y C -0.205 175.640 175.900 -0.091 0.000 1.177 261 Y CA -0.432 57.551 58.100 -0.195 0.000 1.265 261 Y CB 0.188 38.359 38.460 -0.482 0.000 1.103 261 Y HN 0.131 nan 8.280 nan 0.000 0.522 262 N N 0.822 119.525 118.700 0.005 0.000 2.725 262 N HA -0.217 4.641 4.740 0.197 0.000 0.251 262 N C -0.923 174.618 175.510 0.051 0.000 1.031 262 N CA 0.800 53.865 53.050 0.024 0.000 0.720 262 N CB -1.678 36.829 38.487 0.033 0.000 0.930 262 N HN 0.398 nan 8.380 nan 0.000 0.543 263 I N -0.165 120.419 120.570 0.023 0.000 2.488 263 I HA 0.243 4.531 4.170 0.197 0.000 0.299 263 I C 0.769 176.899 176.117 0.021 0.000 0.984 263 I CA -0.572 60.746 61.300 0.030 0.000 1.250 263 I CB 1.595 39.575 38.000 -0.033 0.000 1.389 263 I HN 0.052 nan 8.210 nan 0.000 0.488 264 E N 5.522 125.749 120.200 0.045 0.000 2.158 264 E HA 0.420 4.888 4.350 0.197 0.000 0.271 264 E C -1.039 175.605 176.600 0.073 0.000 0.911 264 E CA -0.736 55.700 56.400 0.059 0.000 0.767 264 E CB 1.325 31.064 29.700 0.064 0.000 1.120 264 E HN 0.470 nan 8.360 nan 0.000 0.405 265 L N 3.056 124.326 121.223 0.078 0.000 2.483 265 L HA 0.015 4.473 4.340 0.197 0.000 0.276 265 L C 0.715 177.718 176.870 0.222 0.000 1.213 265 L CA -0.043 54.875 54.840 0.130 0.000 0.843 265 L CB 0.238 42.347 42.059 0.084 0.000 1.107 265 L HN 0.646 nan 8.230 nan 0.000 0.487 266 D N 5.000 125.593 120.400 0.321 0.000 2.586 266 D HA -0.061 4.698 4.640 0.197 0.000 0.234 266 D C -1.423 175.001 176.300 0.206 0.000 1.132 266 D CA -1.032 53.112 54.000 0.241 0.000 0.860 266 D CB 1.114 42.062 40.800 0.246 0.000 1.159 266 D HN 0.265 nan 8.370 nan 0.000 0.490 267 P HA -0.139 nan 4.420 nan 0.000 0.228 267 P C 1.323 178.624 177.300 0.003 0.000 1.151 267 P CA 0.503 63.645 63.100 0.069 0.000 0.770 267 P CB 0.126 31.846 31.700 0.032 0.000 0.786 268 R N -0.408 120.019 120.500 -0.122 0.000 2.170 268 R HA -0.132 4.327 4.340 0.197 0.000 0.242 268 R C 1.806 177.933 176.300 -0.289 0.000 1.145 268 R CA 1.266 57.181 56.100 -0.308 0.000 0.984 268 R CB -0.662 29.268 30.300 -0.618 0.000 0.869 268 R HN 0.161 nan 8.270 nan 0.000 0.455 269 F N 0.311 120.258 119.950 -0.005 0.000 2.456 269 F HA 0.004 4.650 4.527 0.198 0.000 0.298 269 F C 1.855 177.683 175.800 0.047 0.000 1.104 269 F CA 0.794 58.814 58.000 0.034 0.000 1.435 269 F CB -0.229 38.802 39.000 0.051 0.000 1.078 269 F HN 0.146 nan 8.300 nan 0.000 0.546 270 N N 0.294 119.106 118.700 0.185 0.000 2.096 270 N HA -0.220 4.639 4.740 0.197 0.000 0.195 270 N C 0.554 176.125 175.510 0.101 0.000 1.017 270 N CA 1.631 54.760 53.050 0.131 0.000 0.870 270 N CB -0.153 38.379 38.487 0.075 0.000 1.024 270 N HN 0.259 nan 8.380 nan 0.000 0.434 271 D N -0.297 120.146 120.400 0.071 0.000 2.440 271 D HA 0.133 4.892 4.640 0.197 0.000 0.216 271 D C 1.319 177.660 176.300 0.068 0.000 1.150 271 D CA 0.107 54.139 54.000 0.052 0.000 0.832 271 D CB 0.543 41.355 40.800 0.020 0.000 0.992 271 D HN 0.509 nan 8.370 nan 0.000 0.502 272 I N -3.404 117.232 120.570 0.110 0.000 4.624 272 I HA 0.153 4.442 4.170 0.197 0.000 0.327 272 I C 1.500 177.746 176.117 0.215 0.000 1.295 272 I CA -0.180 61.204 61.300 0.141 0.000 1.267 272 I CB 0.358 38.424 38.000 0.111 0.000 1.249 272 I HN -0.209 nan 8.210 nan 0.000 0.440 273 L N 2.586 123.961 121.223 0.253 0.000 2.072 273 L HA 0.396 4.854 4.340 0.197 0.000 0.205 273 L C 1.412 178.415 176.870 0.222 0.000 1.079 273 L CA 1.999 56.993 54.840 0.256 0.000 0.752 273 L CB -1.004 41.179 42.059 0.207 0.000 0.906 273 L HN 0.628 nan 8.230 nan 0.000 0.436 274 G N -0.261 108.609 108.800 0.116 0.000 2.601 274 G HA2 -0.350 3.728 3.960 0.197 0.000 0.252 274 G HA3 -0.350 3.728 3.960 0.197 0.000 0.252 274 G C -0.127 174.682 174.900 -0.151 0.000 1.294 274 G CA 0.260 45.329 45.100 -0.052 0.000 0.912 274 G HN 0.546 nan 8.290 nan 0.000 0.574 275 R N 0.149 120.410 120.500 -0.397 0.000 2.483 275 R HA 0.574 5.033 4.340 0.197 0.000 0.303 275 R C -0.845 175.175 176.300 -0.466 0.000 0.987 275 R CA -0.653 55.287 56.100 -0.265 0.000 0.881 275 R CB 0.770 30.994 30.300 -0.128 0.000 1.177 275 R HN 0.689 nan 8.270 nan 0.000 0.451 276 H N 0.852 119.961 119.070 0.065 0.000 2.679 276 H HA 0.262 4.936 4.556 0.198 0.000 0.360 276 H C -0.311 175.045 175.328 0.048 0.000 1.105 276 H CA -0.741 55.337 56.048 0.050 0.000 1.196 276 H CB 2.134 31.928 29.762 0.053 0.000 1.636 276 H HN 0.697 nan 8.280 nan 0.000 0.531 277 S N 2.176 117.963 115.700 0.146 0.000 2.603 277 S HA 0.286 4.874 4.470 0.197 0.000 0.268 277 S C 0.500 175.144 174.600 0.073 0.000 1.317 277 S CA -0.903 57.347 58.200 0.085 0.000 1.012 277 S CB 1.655 64.881 63.200 0.043 0.000 0.926 277 S HN 0.607 nan 8.310 nan 0.000 0.539 278 R N 1.048 121.575 120.500 0.045 0.000 2.442 278 R HA 0.208 4.666 4.340 0.197 0.000 0.291 278 R C -0.410 175.854 176.300 -0.061 0.000 1.069 278 R CA -0.201 55.898 56.100 -0.001 0.000 1.022 278 R CB 0.336 30.639 30.300 0.004 0.000 0.976 278 R HN 0.491 nan 8.270 nan 0.000 0.443 279 K N 3.919 124.243 120.400 -0.126 0.000 2.118 279 K HA 0.261 4.700 4.320 0.197 0.000 0.267 279 K C -0.075 176.360 176.600 -0.274 0.000 0.991 279 K CA -0.451 55.728 56.287 -0.181 0.000 0.916 279 K CB 1.066 33.458 32.500 -0.179 0.000 1.041 279 K HN 0.587 nan 8.250 nan 0.000 0.455 280 R N 0.739 121.114 120.500 -0.209 0.000 2.441 280 R HA 0.107 4.565 4.340 0.197 0.000 0.284 280 R C 0.793 177.011 176.300 -0.137 0.000 1.070 280 R CA -0.150 55.855 56.100 -0.159 0.000 1.047 280 R CB 0.379 30.646 30.300 -0.055 0.000 1.016 280 R HN 0.671 nan 8.270 nan 0.000 0.477 281 W N 1.585 122.956 121.300 0.117 0.000 2.421 281 W HA -0.142 4.642 4.660 0.207 0.000 0.270 281 W C 1.984 178.587 176.519 0.140 0.000 1.233 281 W CA 0.697 58.178 57.345 0.227 0.000 1.226 281 W CB 0.089 29.695 29.460 0.243 0.000 1.121 281 W HN 0.699 nan 8.180 nan 0.000 0.579 282 E N 1.242 121.573 120.200 0.218 0.000 2.333 282 E HA -0.254 4.215 4.350 0.197 0.000 0.198 282 E C 1.982 178.545 176.600 -0.062 0.000 1.007 282 E CA 1.020 57.482 56.400 0.104 0.000 0.845 282 E CB -0.763 28.977 29.700 0.067 0.000 0.766 282 E HN 0.421 nan 8.360 nan 0.000 0.507 283 R N 0.540 120.886 120.500 -0.256 0.000 2.139 283 R HA -0.152 4.307 4.340 0.197 0.000 0.243 283 R C 1.161 177.067 176.300 -0.656 0.000 1.145 283 R CA 1.655 57.421 56.100 -0.557 0.000 0.976 283 R CB -0.230 29.514 30.300 -0.928 0.000 0.866 283 R HN 0.206 nan 8.270 nan 0.000 0.449 284 F N -0.109 119.699 119.950 -0.236 0.000 2.765 284 F HA 0.197 4.843 4.527 0.198 0.000 0.302 284 F C 0.370 175.976 175.800 -0.323 0.000 1.111 284 F CA -0.322 57.419 58.000 -0.431 0.000 1.359 284 F CB 0.418 38.797 39.000 -1.035 0.000 1.097 284 F HN -0.255 nan 8.300 nan 0.000 0.577 285 V N 1.462 121.364 119.914 -0.019 0.000 2.546 285 V HA 0.295 4.534 4.120 0.197 0.000 0.284 285 V C -0.186 175.918 176.094 0.016 0.000 1.050 285 V CA -0.376 61.943 62.300 0.030 0.000 0.981 285 V CB 0.449 32.343 31.823 0.119 0.000 0.990 285 V HN 0.421 nan 8.190 nan 0.000 0.474 286 H N 0.544 119.691 119.070 0.127 0.000 2.928 286 H HA 0.424 5.100 4.556 0.199 0.000 0.285 286 H C 0.902 176.292 175.328 0.104 0.000 1.438 286 H CA -0.312 55.790 56.048 0.090 0.000 1.176 286 H CB 0.538 30.344 29.762 0.073 0.000 1.864 286 H HN 0.348 nan 8.280 nan 0.000 0.567 287 S N -0.916 114.977 115.700 0.323 0.000 2.447 287 S HA -0.143 4.446 4.470 0.197 0.000 0.233 287 S C 0.923 175.681 174.600 0.263 0.000 1.006 287 S CA 1.429 59.760 58.200 0.218 0.000 0.957 287 S CB -0.357 62.923 63.200 0.134 0.000 0.773 287 S HN 0.617 nan 8.310 nan 0.000 0.507 288 E N 2.153 122.614 120.200 0.435 0.000 2.318 288 E HA 0.064 4.532 4.350 0.197 0.000 0.193 288 E C 1.434 178.261 176.600 0.379 0.000 0.998 288 E CA 0.806 57.429 56.400 0.372 0.000 0.859 288 E CB -0.125 29.772 29.700 0.329 0.000 0.812 288 E HN 0.883 nan 8.360 nan 0.000 0.492 289 N N -0.390 118.441 118.700 0.218 0.000 2.184 289 N HA -0.094 4.765 4.740 0.197 0.000 0.206 289 N C 1.224 176.712 175.510 -0.037 0.000 1.151 289 N CA 0.195 53.257 53.050 0.019 0.000 0.878 289 N CB -0.297 38.121 38.487 -0.115 0.000 1.014 289 N HN 0.181 nan 8.380 nan 0.000 0.512 290 Q N 0.768 120.627 119.800 0.098 0.000 2.226 290 Q HA -0.256 4.203 4.340 0.197 0.000 0.204 290 Q C 1.126 177.164 176.000 0.062 0.000 0.975 290 Q CA 1.753 57.600 55.803 0.073 0.000 0.866 290 Q CB -1.076 27.724 28.738 0.104 0.000 0.915 290 Q HN 0.822 nan 8.270 nan 0.000 0.440 291 H N -0.580 118.501 119.070 0.019 0.000 2.545 291 H HA 0.119 4.794 4.556 0.199 0.000 0.282 291 H C 1.398 176.726 175.328 0.000 0.000 1.020 291 H CA 0.788 56.844 56.048 0.014 0.000 1.243 291 H CB 0.012 29.787 29.762 0.022 0.000 1.377 291 H HN 0.225 nan 8.280 nan 0.000 0.581 292 L N 0.406 121.367 121.223 -0.437 0.000 2.638 292 L HA 0.252 4.710 4.340 0.197 0.000 0.232 292 L C -0.127 176.607 176.870 -0.226 0.000 1.099 292 L CA -0.317 54.306 54.840 -0.362 0.000 0.883 292 L CB 0.881 42.656 42.059 -0.474 0.000 1.136 292 L HN 0.097 nan 8.230 nan 0.000 0.492 293 V N 0.372 120.184 119.914 -0.171 0.000 2.481 293 V HA 0.492 4.731 4.120 0.197 0.000 0.286 293 V C 0.162 176.219 176.094 -0.061 0.000 1.042 293 V CA -0.344 61.873 62.300 -0.138 0.000 0.928 293 V CB 1.517 33.303 31.823 -0.062 0.000 0.986 293 V HN 0.356 nan 8.190 nan 0.000 0.462 294 S N 3.818 119.482 115.700 -0.060 0.000 2.618 294 S HA 0.600 5.188 4.470 0.197 0.000 0.277 294 S C -2.490 172.096 174.600 -0.023 0.000 1.138 294 S CA -1.394 56.797 58.200 -0.016 0.000 0.844 294 S CB 2.117 65.324 63.200 0.011 0.000 1.127 294 S HN 0.342 nan 8.310 nan 0.000 0.474 295 P HA -0.057 nan 4.420 nan 0.000 0.216 295 P C 0.923 178.220 177.300 -0.005 0.000 1.150 295 P CA 1.374 64.478 63.100 0.006 0.000 0.837 295 P CB 0.008 31.719 31.700 0.019 0.000 0.786 296 E N -0.298 119.908 120.200 0.010 0.000 2.077 296 E HA -0.153 4.315 4.350 0.197 0.000 0.193 296 E C 2.140 178.694 176.600 -0.077 0.000 0.989 296 E CA 1.594 58.026 56.400 0.053 0.000 0.800 296 E CB -1.229 28.522 29.700 0.084 0.000 0.746 296 E HN 0.144 nan 8.360 nan 0.000 0.452 297 A N 0.665 123.377 122.820 -0.179 0.000 1.883 297 A HA -0.171 4.267 4.320 0.197 0.000 0.217 297 A C 2.225 179.477 177.584 -0.553 0.000 1.186 297 A CA 1.346 53.042 52.037 -0.568 0.000 0.624 297 A CB -0.754 18.019 19.000 -0.378 0.000 0.822 297 A HN 0.206 nan 8.150 nan 0.000 0.444 298 L N -0.882 120.130 121.223 -0.352 0.000 2.093 298 L HA -0.176 4.282 4.340 0.197 0.000 0.208 298 L C 2.380 179.044 176.870 -0.343 0.000 1.085 298 L CA 1.757 56.380 54.840 -0.362 0.000 0.755 298 L CB -0.605 41.393 42.059 -0.101 0.000 0.904 298 L HN 0.477 nan 8.230 nan 0.000 0.435 299 D N -0.094 120.204 120.400 -0.170 0.000 2.097 299 D HA -0.251 4.507 4.640 0.197 0.000 0.197 299 D C 2.015 178.217 176.300 -0.163 0.000 0.984 299 D CA 0.982 54.949 54.000 -0.055 0.000 0.826 299 D CB -0.014 40.853 40.800 0.112 0.000 0.973 299 D HN 0.160 nan 8.370 nan 0.000 0.460 300 F N 0.763 120.343 119.950 -0.616 0.000 2.095 300 F HA -0.118 4.556 4.527 0.245 0.000 0.298 300 F C 1.929 177.321 175.800 -0.681 0.000 1.104 300 F CA 0.985 58.402 58.000 -0.972 0.000 1.232 300 F CB -0.922 37.261 39.000 -1.362 0.000 0.987 300 F HN 0.095 nan 8.300 nan 0.000 0.475 301 L N 0.992 121.665 121.223 -0.916 0.000 2.012 301 L HA -0.238 4.221 4.340 0.197 0.000 0.210 301 L C 2.056 178.437 176.870 -0.816 0.000 1.073 301 L CA 2.524 56.736 54.840 -1.046 0.000 0.748 301 L CB -1.412 39.924 42.059 -1.206 0.000 0.891 301 L HN 0.285 nan 8.230 nan 0.000 0.431 302 D N -0.900 119.126 120.400 -0.623 0.000 2.182 302 D HA -0.219 4.539 4.640 0.197 0.000 0.201 302 D C 1.931 178.174 176.300 -0.096 0.000 0.986 302 D CA 1.396 55.295 54.000 -0.168 0.000 0.847 302 D CB 0.055 40.886 40.800 0.052 0.000 0.942 302 D HN 0.376 nan 8.370 nan 0.000 0.467 303 K N -0.818 119.469 120.400 -0.189 0.000 2.400 303 K HA 0.135 4.573 4.320 0.197 0.000 0.194 303 K C 1.719 178.231 176.600 -0.146 0.000 1.033 303 K CA 0.045 56.273 56.287 -0.097 0.000 1.021 303 K CB 0.491 32.979 32.500 -0.021 0.000 0.808 303 K HN 0.242 nan 8.250 nan 0.000 0.505 304 L N 0.333 121.362 121.223 -0.324 0.000 2.145 304 L HA 0.055 4.513 4.340 0.197 0.000 0.201 304 L C 0.973 177.718 176.870 -0.209 0.000 1.075 304 L CA 0.438 55.091 54.840 -0.312 0.000 0.773 304 L CB 0.018 41.736 42.059 -0.567 0.000 0.936 304 L HN 0.071 nan 8.230 nan 0.000 0.451 305 L N 1.718 122.768 121.223 -0.288 0.000 2.480 305 L HA 0.151 4.610 4.340 0.197 0.000 0.243 305 L C -0.311 176.626 176.870 0.113 0.000 1.315 305 L CA -0.122 54.568 54.840 -0.249 0.000 1.231 305 L CB -0.398 41.465 42.059 -0.327 0.000 1.444 305 L HN 0.098 nan 8.230 nan 0.000 0.409 306 R N -0.369 120.256 120.500 0.209 0.000 2.514 306 R HA 0.286 4.745 4.340 0.197 0.000 0.301 306 R C 0.333 176.684 176.300 0.084 0.000 0.962 306 R CA -0.510 55.666 56.100 0.126 0.000 0.882 306 R CB 0.984 31.331 30.300 0.079 0.000 1.143 306 R HN 0.071 nan 8.270 nan 0.000 0.452 307 Y N 0.070 120.325 120.300 -0.075 0.000 2.081 307 Y HA -0.225 4.445 4.550 0.199 0.000 0.280 307 Y C 0.967 176.323 175.900 -0.906 0.000 1.163 307 Y CA 1.661 59.442 58.100 -0.531 0.000 1.135 307 Y CB -0.131 38.025 38.460 -0.507 0.000 0.970 307 Y HN 0.501 nan 8.280 nan 0.000 0.498 308 D N 0.385 120.559 120.400 -0.378 0.000 2.349 308 D HA -0.071 4.688 4.640 0.197 0.000 0.266 308 D C 1.404 177.607 176.300 -0.161 0.000 1.293 308 D CA 0.126 53.966 54.000 -0.267 0.000 0.926 308 D CB 0.025 40.861 40.800 0.060 0.000 1.090 308 D HN 0.471 nan 8.370 nan 0.000 0.502 309 H N 2.915 121.951 119.070 -0.056 0.000 2.390 309 H HA -0.176 4.497 4.556 0.196 0.000 0.298 309 H C 0.956 176.336 175.328 0.087 0.000 1.106 309 H CA 1.069 57.129 56.048 0.019 0.000 1.297 309 H CB -0.069 29.709 29.762 0.027 0.000 1.375 309 H HN 0.538 nan 8.280 nan 0.000 0.509 310 Q N 0.937 120.602 119.800 -0.225 0.000 2.291 310 Q HA -0.081 4.377 4.340 0.197 0.000 0.206 310 Q C 2.321 178.340 176.000 0.031 0.000 0.976 310 Q CA 1.707 57.498 55.803 -0.021 0.000 0.875 310 Q CB 0.123 28.859 28.738 -0.003 0.000 0.927 310 Q HN 0.672 nan 8.270 nan 0.000 0.450 311 S N -0.613 115.101 115.700 0.024 0.000 2.548 311 S HA 0.111 4.699 4.470 0.197 0.000 0.215 311 S C 0.571 175.205 174.600 0.056 0.000 0.976 311 S CA -0.449 57.778 58.200 0.044 0.000 0.908 311 S CB 0.226 63.453 63.200 0.046 0.000 0.781 311 S HN 0.115 nan 8.310 nan 0.000 0.519 312 R N 1.069 121.609 120.500 0.066 0.000 2.643 312 R HA 0.310 4.768 4.340 0.197 0.000 0.270 312 R C -0.142 176.201 176.300 0.071 0.000 1.061 312 R CA -0.291 55.850 56.100 0.069 0.000 1.107 312 R CB 0.250 30.609 30.300 0.098 0.000 0.999 312 R HN 0.338 nan 8.270 nan 0.000 0.460 313 L N 2.239 123.501 121.223 0.064 0.000 2.559 313 L HA -0.057 4.401 4.340 0.197 0.000 0.282 313 L C 1.211 178.145 176.870 0.106 0.000 1.232 313 L CA 0.316 55.214 54.840 0.097 0.000 0.885 313 L CB -0.020 42.120 42.059 0.134 0.000 1.131 313 L HN 0.787 nan 8.230 nan 0.000 0.498 314 T N -0.039 114.577 114.554 0.104 0.000 2.788 314 T HA 0.342 4.810 4.350 0.197 0.000 0.287 314 T C 1.214 175.998 174.700 0.139 0.000 1.007 314 T CA -0.267 61.901 62.100 0.113 0.000 1.005 314 T CB 1.423 70.329 68.868 0.062 0.000 1.012 314 T HN 0.638 nan 8.240 nan 0.000 0.530 315 A N 1.047 123.971 122.820 0.173 0.000 1.883 315 A HA -0.107 4.331 4.320 0.197 0.000 0.217 315 A C 2.441 180.065 177.584 0.068 0.000 1.186 315 A CA 2.023 54.133 52.037 0.121 0.000 0.624 315 A CB -0.958 18.101 19.000 0.099 0.000 0.822 315 A HN 0.862 nan 8.150 nan 0.000 0.444 316 R N 0.262 120.809 120.500 0.077 0.000 2.081 316 R HA -0.104 4.355 4.340 0.197 0.000 0.235 316 R C 1.936 178.275 176.300 0.065 0.000 1.131 316 R CA 2.093 58.222 56.100 0.048 0.000 0.960 316 R CB -0.607 29.726 30.300 0.054 0.000 0.856 316 R HN 0.698 nan 8.270 nan 0.000 0.436 317 E N -0.379 119.872 120.200 0.086 0.000 2.110 317 E HA -0.175 4.293 4.350 0.197 0.000 0.193 317 E C 1.897 178.605 176.600 0.179 0.000 0.988 317 E CA 1.204 57.674 56.400 0.117 0.000 0.804 317 E CB -0.202 29.566 29.700 0.113 0.000 0.745 317 E HN 0.487 nan 8.360 nan 0.000 0.458 318 A N 1.082 124.027 122.820 0.208 0.000 1.933 318 A HA -0.182 4.256 4.320 0.197 0.000 0.218 318 A C 2.115 179.850 177.584 0.252 0.000 1.175 318 A CA 1.374 53.608 52.037 0.329 0.000 0.628 318 A CB -0.444 18.808 19.000 0.419 0.000 0.814 318 A HN 0.152 nan 8.150 nan 0.000 0.444 319 M N -0.466 119.180 119.600 0.076 0.000 2.460 319 M HA -0.068 4.530 4.480 0.197 0.000 0.263 319 M C 1.268 177.702 176.300 0.224 0.000 1.071 319 M CA 0.787 56.078 55.300 -0.015 0.000 1.096 319 M CB -0.124 32.354 32.600 -0.204 0.000 1.408 319 M HN 0.302 nan 8.290 nan 0.000 0.463 320 E N -0.600 119.723 120.200 0.205 0.000 2.481 320 E HA -0.019 4.450 4.350 0.197 0.000 0.195 320 E C 0.498 177.217 176.600 0.199 0.000 1.047 320 E CA 0.306 56.829 56.400 0.205 0.000 0.867 320 E CB -0.224 29.564 29.700 0.146 0.000 0.858 320 E HN 0.478 nan 8.360 nan 0.000 0.513 321 H N 1.343 120.474 119.070 0.101 0.000 2.707 321 H HA 0.026 4.683 4.556 0.168 0.000 0.359 321 H C -1.668 173.408 175.328 -0.420 0.000 1.113 321 H CA -1.440 54.537 56.048 -0.118 0.000 1.422 321 H CB 1.573 31.195 29.762 -0.235 0.000 1.443 321 H HN -0.238 nan 8.280 nan 0.000 0.591 322 P HA -0.170 nan 4.420 nan 0.000 0.221 322 P C 1.093 177.915 177.300 -0.796 0.000 1.145 322 P CA 0.921 63.087 63.100 -1.556 0.000 0.795 322 P CB -0.214 30.893 31.700 -0.988 0.000 0.775 323 Y N -0.396 119.629 120.300 -0.459 0.000 2.241 323 Y HA -0.202 4.455 4.550 0.177 0.000 0.286 323 Y C 1.415 176.896 175.900 -0.698 0.000 1.166 323 Y CA 1.488 59.217 58.100 -0.617 0.000 1.203 323 Y CB -0.887 36.968 38.460 -1.009 0.000 0.977 323 Y HN -0.086 nan 8.280 nan 0.000 0.529 324 F N -2.555 117.215 119.950 -0.301 0.000 2.727 324 F HA 0.065 4.713 4.527 0.203 0.000 0.302 324 F C 1.327 177.036 175.800 -0.152 0.000 1.097 324 F CA -0.448 57.365 58.000 -0.311 0.000 1.330 324 F CB -0.695 38.176 39.000 -0.216 0.000 1.084 324 F HN -0.017 nan 8.300 nan 0.000 0.578 325 Y N -0.310 119.948 120.300 -0.069 0.000 2.274 325 Y HA -0.196 4.445 4.550 0.153 0.000 0.290 325 Y C 2.704 178.562 175.900 -0.070 0.000 1.145 325 Y CA 1.116 59.177 58.100 -0.065 0.000 1.203 325 Y CB -1.467 36.959 38.460 -0.057 0.000 0.984 325 Y HN 0.056 nan 8.280 nan 0.000 0.533 326 T N -0.465 114.132 114.554 0.072 0.000 3.085 326 T HA 0.057 4.525 4.350 0.197 0.000 0.263 326 T C 0.505 175.274 174.700 0.115 0.000 1.127 326 T CA 0.092 62.234 62.100 0.070 0.000 1.103 326 T CB -0.562 68.339 68.868 0.056 0.000 0.921 326 T HN -0.119 nan 8.240 nan 0.000 0.510 327 V N 3.060 122.970 119.914 -0.007 0.000 2.470 327 V HA 0.225 4.464 4.120 0.197 0.000 0.276 327 V C 0.380 176.470 176.094 -0.008 0.000 1.040 327 V CA -0.626 61.642 62.300 -0.053 0.000 1.008 327 V CB 1.156 32.821 31.823 -0.264 0.000 0.990 327 V HN 0.100 nan 8.190 nan 0.000 0.477 328 V N 7.330 127.330 119.914 0.143 0.000 2.485 328 V HA 0.116 4.354 4.120 0.197 0.000 0.287 328 V C 0.619 176.722 176.094 0.016 0.000 1.022 328 V CA -0.276 62.072 62.300 0.080 0.000 1.067 328 V CB 0.486 32.383 31.823 0.123 0.000 0.967 328 V HN 0.730 nan 8.190 nan 0.000 0.479 329 K N 4.186 124.553 120.400 -0.055 0.000 2.201 329 K HA 0.364 4.803 4.320 0.197 0.000 0.278 329 K C -0.437 176.157 176.600 -0.010 0.000 1.027 329 K CA -0.452 55.782 56.287 -0.088 0.000 0.909 329 K CB 1.475 33.899 32.500 -0.125 0.000 1.062 329 K HN 0.893 nan 8.250 nan 0.000 0.465 330 D N 1.629 122.037 120.400 0.012 0.000 2.349 330 D HA 0.167 4.926 4.640 0.197 0.000 0.232 330 D C -0.136 176.178 176.300 0.024 0.000 1.071 330 D CA -0.684 53.337 54.000 0.036 0.000 0.832 330 D CB 1.225 42.070 40.800 0.076 0.000 1.086 330 D HN 0.080 nan 8.370 nan 0.000 0.504 331 Q N 0.000 119.811 119.800 0.018 0.000 2.315 331 Q HA 0.000 4.458 4.340 0.197 0.000 0.214 331 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 331 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 331 Q HN 0.000 nan 8.270 nan 0.000 0.481