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 2alv_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFRKMAFPSG KVEGCMVQVT CGTTTLNGLW LDDTVYCPRH VICTAEDMLN DATA SEQUENCE PNYEDLLIRK SNHSFLVQAG NVQLRVIGHS MQNCLLRLKV DTSNPKTPKY DATA SEQUENCE KFVRIQPGQT FSVLACYNGS PSGVYQCAMR PNHTIKGSFL NGSCGSVGFN DATA SEQUENCE IDYDCVSFCY MHHMELPTGV HAGTDLEGKF YGPFVDRQTA QAAGTDTTIT DATA SEQUENCE LNVLAWLYAA VINGDRWFLN RFTTTLNDFN LVAMKYNYEP LTQDHVDILG DATA SEQUENCE PLSAQTGIAV LDMCAALKEL LQNGMNGRTI LGSTILEDEF TPFDVVRQCS DATA SEQUENCE GV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 175.000 174.900 0.167 0.000 0.946 2 G CA 0.000 45.158 45.100 0.096 0.000 0.502 3 F N 2.471 122.418 119.950 -0.006 0.000 2.500 3 F HA 0.676 5.203 4.527 -0.001 0.000 0.349 3 F C 0.148 175.976 175.800 0.047 0.000 1.127 3 F CA -0.909 57.075 58.000 -0.026 0.000 0.998 3 F CB 1.147 40.084 39.000 -0.106 0.000 1.237 3 F HN 0.306 nan 8.300 nan 0.000 0.439 4 R N 3.947 124.289 120.500 -0.264 0.000 2.711 4 R HA 0.362 4.701 4.340 -0.001 0.000 0.284 4 R C -0.530 175.719 176.300 -0.085 0.000 0.968 4 R CA -1.200 54.838 56.100 -0.103 0.000 0.924 4 R CB 2.216 32.480 30.300 -0.060 0.000 1.162 4 R HN 0.581 nan 8.270 nan 0.000 0.465 5 K N 2.253 122.678 120.400 0.042 0.000 2.419 5 K HA 0.048 4.368 4.320 -0.001 0.000 0.282 5 K C -0.049 176.448 176.600 -0.172 0.000 1.056 5 K CA 0.564 56.763 56.287 -0.147 0.000 1.035 5 K CB 0.487 32.831 32.500 -0.259 0.000 0.921 5 K HN 0.298 nan 8.250 nan 0.000 0.472 6 M N 3.073 122.542 119.600 -0.217 0.000 2.227 6 M HA 0.318 4.798 4.480 -0.001 0.000 0.335 6 M C -0.872 175.233 176.300 -0.325 0.000 1.053 6 M CA -0.335 54.826 55.300 -0.230 0.000 0.973 6 M CB 1.504 33.970 32.600 -0.224 0.000 1.623 6 M HN 0.662 nan 8.290 nan 0.000 0.434 7 A N 3.906 126.569 122.820 -0.262 0.000 2.293 7 A HA 0.706 5.025 4.320 -0.001 0.000 0.302 7 A C -0.916 176.491 177.584 -0.296 0.000 1.119 7 A CA -0.497 51.368 52.037 -0.286 0.000 0.823 7 A CB 0.389 19.294 19.000 -0.158 0.000 1.097 7 A HN 0.759 nan 8.150 nan 0.000 0.491 8 F N 0.740 120.611 119.950 -0.132 0.000 2.450 8 F HA 0.359 4.885 4.527 -0.001 0.000 0.339 8 F C -1.685 174.166 175.800 0.086 0.000 1.146 8 F CA -1.376 56.611 58.000 -0.021 0.000 1.267 8 F CB 0.108 39.097 39.000 -0.017 0.000 1.178 8 F HN 0.311 nan 8.300 nan 0.000 0.585 9 P HA 0.005 nan 4.420 nan 0.000 0.263 9 P C 0.085 177.556 177.300 0.284 0.000 1.195 9 P CA 0.324 63.554 63.100 0.216 0.000 0.762 9 P CB 0.575 32.378 31.700 0.172 0.000 0.799 10 S N 1.430 117.270 115.700 0.232 0.000 2.575 10 S HA 0.058 4.528 4.470 -0.001 0.000 0.215 10 S C 2.041 176.669 174.600 0.047 0.000 0.966 10 S CA 0.354 58.679 58.200 0.207 0.000 0.911 10 S CB -0.710 62.629 63.200 0.232 0.000 0.780 10 S HN 0.462 nan 8.310 nan 0.000 0.514 11 G N 2.856 111.689 108.800 0.055 0.000 2.513 11 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.219 11 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.219 11 G C 1.462 176.354 174.900 -0.014 0.000 1.160 11 G CA 0.954 46.068 45.100 0.024 0.000 0.767 11 G HN 0.587 nan 8.290 nan 0.000 0.571 12 K N -0.272 120.108 120.400 -0.034 0.000 2.209 12 K HA 0.027 4.347 4.320 -0.001 0.000 0.204 12 K C 2.424 178.970 176.600 -0.090 0.000 1.048 12 K CA 0.877 57.130 56.287 -0.057 0.000 0.940 12 K CB -0.023 32.440 32.500 -0.063 0.000 0.729 12 K HN 0.301 nan 8.250 nan 0.000 0.451 13 V N 0.940 120.742 119.914 -0.186 0.000 2.575 13 V HA -0.106 4.013 4.120 -0.001 0.000 0.242 13 V C 1.768 177.815 176.094 -0.079 0.000 1.045 13 V CA 1.141 63.327 62.300 -0.191 0.000 1.065 13 V CB -0.177 31.285 31.823 -0.602 0.000 0.717 13 V HN 0.240 nan 8.190 nan 0.000 0.467 14 E N 0.958 121.125 120.200 -0.054 0.000 2.114 14 E HA -0.223 4.127 4.350 -0.001 0.000 0.199 14 E C 2.119 178.729 176.600 0.015 0.000 1.008 14 E CA 1.456 57.857 56.400 0.002 0.000 0.810 14 E CB -0.430 29.284 29.700 0.022 0.000 0.739 14 E HN 0.626 nan 8.360 nan 0.000 0.456 15 G N -0.469 108.332 108.800 0.002 0.000 2.776 15 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.209 15 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.209 15 G C 1.028 175.934 174.900 0.010 0.000 1.145 15 G CA 0.359 45.463 45.100 0.007 0.000 0.791 15 G HN 0.282 nan 8.290 nan 0.000 0.530 16 C N 0.325 119.633 119.300 0.014 0.000 3.183 16 C HA 0.441 4.901 4.460 -0.001 0.000 0.285 16 C C 0.466 175.508 174.990 0.087 0.000 1.313 16 C CA -0.845 58.191 59.018 0.029 0.000 1.711 16 C CB -0.660 27.042 27.740 -0.062 0.000 2.135 16 C HN 0.243 nan 8.230 nan 0.000 0.651 17 M N 2.394 122.036 119.600 0.069 0.000 2.185 17 M HA 0.487 4.967 4.480 -0.001 0.000 0.357 17 M C -0.061 176.285 176.300 0.078 0.000 1.260 17 M CA 0.162 55.492 55.300 0.050 0.000 1.124 17 M CB 0.457 33.074 32.600 0.028 0.000 1.600 17 M HN 0.209 nan 8.290 nan 0.000 0.467 18 V N 1.093 121.026 119.914 0.031 0.000 3.167 18 V HA 0.679 4.798 4.120 -0.001 0.000 0.310 18 V C -0.974 175.092 176.094 -0.047 0.000 1.207 18 V CA -1.033 61.259 62.300 -0.014 0.000 1.059 18 V CB 2.104 33.870 31.823 -0.095 0.000 1.079 18 V HN 0.866 nan 8.190 nan 0.000 0.446 19 Q N 0.462 120.224 119.800 -0.062 0.000 2.266 19 Q HA 0.795 5.135 4.340 -0.001 0.000 0.261 19 Q C -1.792 174.162 176.000 -0.077 0.000 0.985 19 Q CA -0.659 55.114 55.803 -0.050 0.000 0.873 19 Q CB 2.182 30.906 28.738 -0.023 0.000 1.306 19 Q HN 0.803 nan 8.270 nan 0.000 0.447 20 V N 2.449 122.326 119.914 -0.062 0.000 2.760 20 V HA 0.560 4.680 4.120 -0.001 0.000 0.309 20 V C -0.886 175.205 176.094 -0.004 0.000 1.077 20 V CA -0.564 61.702 62.300 -0.058 0.000 0.910 20 V CB 2.378 34.138 31.823 -0.105 0.000 1.008 20 V HN 0.918 nan 8.190 nan 0.000 0.424 21 T N 2.683 117.259 114.554 0.036 0.000 2.912 21 T HA 0.589 4.939 4.350 -0.001 0.000 0.299 21 T C -1.073 173.668 174.700 0.069 0.000 1.052 21 T CA -0.406 61.722 62.100 0.047 0.000 0.996 21 T CB 1.576 70.456 68.868 0.019 0.000 1.070 21 T HN 0.709 nan 8.240 nan 0.000 0.465 22 C N 2.136 121.460 119.300 0.040 0.000 2.608 22 C HA 0.870 5.330 4.460 -0.001 0.000 0.325 22 C C 1.327 176.300 174.990 -0.029 0.000 1.147 22 C CA 0.076 59.075 59.018 -0.031 0.000 1.359 22 C CB 0.540 28.254 27.740 -0.043 0.000 1.912 22 C HN 1.388 nan 8.230 nan 0.000 0.466 23 G N 3.489 112.255 108.800 -0.056 0.000 2.596 23 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.295 23 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.295 23 G C 0.707 175.598 174.900 -0.016 0.000 1.240 23 G CA 0.996 46.073 45.100 -0.038 0.000 0.985 23 G HN 1.510 nan 8.290 nan 0.000 0.555 24 T N -2.374 112.176 114.554 -0.006 0.000 3.206 24 T HA 0.500 4.850 4.350 -0.001 0.000 0.253 24 T C 0.572 175.282 174.700 0.017 0.000 1.042 24 T CA 1.079 63.181 62.100 0.005 0.000 0.931 24 T CB 0.130 69.000 68.868 0.003 0.000 1.029 24 T HN 0.707 nan 8.240 nan 0.000 0.564 25 T N 2.854 117.421 114.554 0.022 0.000 2.756 25 T HA 0.502 4.852 4.350 -0.001 0.000 0.290 25 T C -0.442 174.284 174.700 0.044 0.000 0.985 25 T CA -0.329 61.795 62.100 0.041 0.000 0.955 25 T CB 1.280 70.182 68.868 0.057 0.000 0.930 25 T HN 0.220 nan 8.240 nan 0.000 0.451 26 T N 5.079 119.660 114.554 0.046 0.000 2.824 26 T HA 0.717 5.067 4.350 -0.001 0.000 0.282 26 T C -0.717 174.007 174.700 0.041 0.000 0.993 26 T CA -0.735 61.388 62.100 0.038 0.000 0.967 26 T CB 0.961 69.851 68.868 0.036 0.000 0.960 26 T HN 0.484 nan 8.240 nan 0.000 0.441 27 L N 0.685 121.915 121.223 0.012 0.000 2.503 27 L HA 0.728 5.068 4.340 -0.001 0.000 0.248 27 L C -0.790 176.050 176.870 -0.050 0.000 1.126 27 L CA -1.139 53.694 54.840 -0.011 0.000 0.929 27 L CB 0.699 42.739 42.059 -0.031 0.000 1.544 27 L HN 0.327 nan 8.230 nan 0.000 0.404 28 N N -0.519 118.133 118.700 -0.081 0.000 2.495 28 N HA 0.720 5.460 4.740 -0.001 0.000 0.280 28 N C -0.542 174.894 175.510 -0.122 0.000 1.168 28 N CA 0.039 53.036 53.050 -0.087 0.000 0.978 28 N CB 1.806 40.242 38.487 -0.085 0.000 1.191 28 N HN 1.006 nan 8.380 nan 0.000 0.497 29 G N -0.112 108.627 108.800 -0.102 0.000 2.619 29 G HA2 0.500 4.460 3.960 -0.001 0.000 0.296 29 G HA3 0.500 4.460 3.960 -0.001 0.000 0.296 29 G C -1.637 173.223 174.900 -0.066 0.000 1.334 29 G CA -0.421 44.614 45.100 -0.110 0.000 0.934 29 G HN 0.357 nan 8.290 nan 0.000 0.476 30 L N 0.813 122.004 121.223 -0.053 0.000 2.296 30 L HA 0.758 5.098 4.340 -0.001 0.000 0.286 30 L C -1.367 175.566 176.870 0.105 0.000 1.023 30 L CA -1.177 53.626 54.840 -0.061 0.000 0.812 30 L CB 1.254 43.154 42.059 -0.265 0.000 1.223 30 L HN 0.564 nan 8.230 nan 0.000 0.421 31 W N 7.964 129.190 121.300 -0.122 0.000 2.282 31 W HA 0.583 5.242 4.660 -0.000 0.000 0.322 31 W C -1.898 174.559 176.519 -0.103 0.000 1.011 31 W CA -1.326 55.965 57.345 -0.090 0.000 1.392 31 W CB 0.589 30.003 29.460 -0.077 0.000 1.215 31 W HN 0.368 nan 8.180 nan 0.000 0.394 32 L N 7.998 129.259 121.223 0.063 0.000 2.333 32 L HA 0.302 4.642 4.340 -0.001 0.000 0.280 32 L C 0.587 177.438 176.870 -0.032 0.000 1.004 32 L CA -0.694 54.055 54.840 -0.153 0.000 0.820 32 L CB 1.562 43.432 42.059 -0.314 0.000 1.247 32 L HN 0.418 nan 8.230 nan 0.000 0.416 33 D N 2.065 122.385 120.400 -0.134 0.000 3.771 33 D HA -0.314 4.326 4.640 -0.001 0.000 0.145 33 D C 0.436 176.759 176.300 0.038 0.000 0.892 33 D CA 2.262 56.234 54.000 -0.046 0.000 1.080 33 D CB -0.274 40.567 40.800 0.069 0.000 0.498 33 D HN 0.996 nan 8.370 nan 0.000 0.499 34 D N 0.036 120.512 120.400 0.127 0.000 2.525 34 D HA 0.298 4.938 4.640 -0.001 0.000 0.229 34 D C -0.452 175.939 176.300 0.151 0.000 1.202 34 D CA -0.157 53.962 54.000 0.199 0.000 0.828 34 D CB 0.353 41.222 40.800 0.114 0.000 1.008 34 D HN 0.139 nan 8.370 nan 0.000 0.493 35 T N -0.642 114.009 114.554 0.162 0.000 2.907 35 T HA 0.567 4.917 4.350 -0.001 0.000 0.292 35 T C -0.892 173.800 174.700 -0.013 0.000 1.043 35 T CA -0.746 61.329 62.100 -0.041 0.000 1.003 35 T CB 2.361 71.115 68.868 -0.189 0.000 1.084 35 T HN -0.120 nan 8.240 nan 0.000 0.483 36 V N 2.720 122.480 119.914 -0.257 0.000 2.525 36 V HA 0.442 4.562 4.120 -0.001 0.000 0.299 36 V C -1.416 174.454 176.094 -0.372 0.000 1.034 36 V CA -0.938 61.247 62.300 -0.192 0.000 0.863 36 V CB 1.188 32.863 31.823 -0.246 0.000 0.999 36 V HN 0.835 nan 8.190 nan 0.000 0.423 37 Y N 2.675 122.878 120.300 -0.162 0.000 2.352 37 Y HA 0.702 5.251 4.550 -0.001 0.000 0.326 37 Y C 0.492 176.241 175.900 -0.253 0.000 1.166 37 Y CA -0.329 57.644 58.100 -0.212 0.000 1.182 37 Y CB 1.660 39.973 38.460 -0.244 0.000 1.216 37 Y HN 0.604 nan 8.280 nan 0.000 0.474 38 C N 2.057 121.272 119.300 -0.143 0.000 3.241 38 C HA 0.469 4.928 4.460 -0.001 0.000 0.312 38 C C -2.655 172.150 174.990 -0.309 0.000 1.350 38 C CA -1.848 57.022 59.018 -0.247 0.000 1.415 38 C CB 2.526 30.102 27.740 -0.273 0.000 1.770 38 C HN 0.497 nan 8.230 nan 0.000 0.466 39 P HA 0.264 nan 4.420 nan 0.000 0.280 39 P C 0.353 177.386 177.300 -0.446 0.000 1.244 39 P CA -0.173 62.480 63.100 -0.745 0.000 0.784 39 P CB 0.456 31.337 31.700 -1.364 0.000 0.913 40 R N 2.978 123.330 120.500 -0.246 0.000 2.235 40 R HA -0.131 4.208 4.340 -0.001 0.000 0.213 40 R C 1.163 177.546 176.300 0.137 0.000 1.059 40 R CA 1.338 57.381 56.100 -0.095 0.000 0.997 40 R CB -1.034 29.158 30.300 -0.179 0.000 0.884 40 R HN 0.549 nan 8.270 nan 0.000 0.462 41 H N -0.361 118.810 119.070 0.168 0.000 2.568 41 H HA 0.011 4.566 4.556 -0.000 0.000 0.281 41 H C 1.679 177.101 175.328 0.157 0.000 1.028 41 H CA 0.623 56.850 56.048 0.299 0.000 1.199 41 H CB -0.359 29.545 29.762 0.237 0.000 1.352 41 H HN 0.086 nan 8.280 nan 0.000 0.605 42 V N 1.555 121.562 119.914 0.156 0.000 2.867 42 V HA -0.135 3.984 4.120 -0.001 0.000 0.260 42 V C 1.784 177.978 176.094 0.168 0.000 1.099 42 V CA 1.603 63.989 62.300 0.142 0.000 1.122 42 V CB -0.673 31.167 31.823 0.028 0.000 0.708 42 V HN 0.761 nan 8.190 nan 0.000 0.490 43 I N -2.526 118.166 120.570 0.203 0.000 3.875 43 I HA 0.243 4.413 4.170 -0.001 0.000 0.329 43 I C 0.824 176.984 176.117 0.073 0.000 1.295 43 I CA -0.474 60.913 61.300 0.145 0.000 1.129 43 I CB -0.836 37.273 38.000 0.182 0.000 1.008 43 I HN 0.113 nan 8.210 nan 0.000 0.413 44 C N 1.765 121.119 119.300 0.091 0.000 2.480 44 C HA 0.629 5.089 4.460 -0.001 0.000 0.358 44 C C 1.135 176.125 174.990 0.001 0.000 1.309 44 C CA 0.016 59.040 59.018 0.010 0.000 2.465 44 C CB 1.081 28.833 27.740 0.021 0.000 2.379 44 C HN 0.663 nan 8.230 nan 0.000 0.642 45 T N -1.770 112.768 114.554 -0.027 0.000 2.916 45 T HA 0.589 4.939 4.350 -0.001 0.000 0.292 45 T C 0.706 175.392 174.700 -0.024 0.000 1.064 45 T CA -0.014 62.072 62.100 -0.024 0.000 1.011 45 T CB 1.485 70.332 68.868 -0.034 0.000 1.152 45 T HN 0.802 nan 8.240 nan 0.000 0.510 46 A N 0.469 123.278 122.820 -0.018 0.000 1.997 46 A HA -0.126 4.193 4.320 -0.001 0.000 0.221 46 A C 2.140 179.711 177.584 -0.021 0.000 1.172 46 A CA 1.618 53.645 52.037 -0.016 0.000 0.645 46 A CB -0.870 18.123 19.000 -0.013 0.000 0.813 46 A HN 0.862 nan 8.150 nan 0.000 0.454 47 E N 1.087 121.271 120.200 -0.026 0.000 1.994 47 E HA -0.110 4.240 4.350 -0.001 0.000 0.197 47 E C 0.020 176.600 176.600 -0.033 0.000 0.982 47 E CA 1.052 57.435 56.400 -0.028 0.000 0.855 47 E CB -0.706 28.976 29.700 -0.030 0.000 0.806 47 E HN 0.756 nan 8.360 nan 0.000 0.495 48 D N 0.662 121.035 120.400 -0.045 0.000 2.346 48 D HA -0.024 4.616 4.640 -0.001 0.000 0.260 48 D C 0.689 176.953 176.300 -0.060 0.000 1.252 48 D CA 0.233 54.199 54.000 -0.056 0.000 0.895 48 D CB 0.769 41.522 40.800 -0.078 0.000 1.097 48 D HN 0.039 nan 8.370 nan 0.000 0.489 49 M N 1.606 121.181 119.600 -0.041 0.000 2.198 49 M HA 0.016 4.495 4.480 -0.001 0.000 0.326 49 M C 0.805 177.097 176.300 -0.013 0.000 0.924 49 M CA 0.163 55.446 55.300 -0.029 0.000 1.118 49 M CB 0.304 32.890 32.600 -0.022 0.000 1.947 49 M HN 0.373 nan 8.290 nan 0.000 0.662 50 L N -2.331 118.883 121.223 -0.016 0.000 2.817 50 L HA 0.411 4.751 4.340 -0.001 0.000 0.248 50 L C -0.152 176.715 176.870 -0.006 0.000 1.133 50 L CA 0.553 55.391 54.840 -0.004 0.000 0.935 50 L CB -1.209 40.847 42.059 -0.004 0.000 1.266 50 L HN 0.157 nan 8.230 nan 0.000 0.535 51 N N 0.969 119.654 118.700 -0.024 0.000 2.451 51 N HA 0.204 4.944 4.740 -0.001 0.000 0.271 51 N C -2.486 172.984 175.510 -0.066 0.000 1.410 51 N CA -0.593 52.439 53.050 -0.029 0.000 0.884 51 N CB 0.823 39.293 38.487 -0.027 0.000 1.332 51 N HN 0.231 nan 8.380 nan 0.000 0.498 52 P HA 0.054 nan 4.420 nan 0.000 0.276 52 P C -0.839 176.309 177.300 -0.253 0.000 1.253 52 P CA 0.074 63.016 63.100 -0.263 0.000 0.766 52 P CB 0.706 32.133 31.700 -0.455 0.000 0.845 53 N N 3.283 121.865 118.700 -0.197 0.000 2.678 53 N HA 0.061 4.801 4.740 -0.001 0.000 0.231 53 N C 0.638 176.088 175.510 -0.099 0.000 1.038 53 N CA -0.369 52.636 53.050 -0.076 0.000 0.932 53 N CB 0.151 38.620 38.487 -0.029 0.000 1.176 53 N HN 0.239 nan 8.380 nan 0.000 0.511 54 Y N 1.351 121.675 120.300 0.040 0.000 2.256 54 Y HA -0.137 4.412 4.550 -0.000 0.000 0.288 54 Y C 2.191 178.119 175.900 0.046 0.000 1.155 54 Y CA 0.951 59.081 58.100 0.050 0.000 1.203 54 Y CB 0.257 38.753 38.460 0.060 0.000 0.980 54 Y HN 0.493 nan 8.280 nan 0.000 0.530 55 E N 0.283 120.583 120.200 0.168 0.000 2.023 55 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 55 E C 1.771 178.413 176.600 0.070 0.000 1.003 55 E CA 1.660 58.125 56.400 0.107 0.000 0.809 55 E CB -0.413 29.333 29.700 0.076 0.000 0.755 55 E HN 0.467 nan 8.360 nan 0.000 0.449 56 D N -0.260 120.162 120.400 0.037 0.000 2.117 56 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 56 D C 1.878 178.181 176.300 0.005 0.000 0.987 56 D CA 0.501 54.508 54.000 0.013 0.000 0.829 56 D CB 0.027 40.822 40.800 -0.008 0.000 0.961 56 D HN -0.010 nan 8.370 nan 0.000 0.460 57 L N 0.141 121.359 121.223 -0.009 0.000 2.141 57 L HA -0.046 4.293 4.340 -0.001 0.000 0.209 57 L C 2.094 178.981 176.870 0.029 0.000 1.094 57 L CA 1.040 55.869 54.840 -0.018 0.000 0.763 57 L CB -0.894 41.122 42.059 -0.071 0.000 0.908 57 L HN 0.209 nan 8.230 nan 0.000 0.437 58 L N -1.021 120.255 121.223 0.089 0.000 2.131 58 L HA -0.061 4.279 4.340 -0.001 0.000 0.206 58 L C 2.271 179.215 176.870 0.123 0.000 1.087 58 L CA 1.264 56.187 54.840 0.138 0.000 0.767 58 L CB -0.423 41.757 42.059 0.201 0.000 0.917 58 L HN 0.198 nan 8.230 nan 0.000 0.441 59 I N -0.563 120.059 120.570 0.087 0.000 2.361 59 I HA -0.270 3.900 4.170 -0.001 0.000 0.251 59 I C 1.997 178.138 176.117 0.040 0.000 1.133 59 I CA 1.085 62.427 61.300 0.071 0.000 1.413 59 I CB -0.106 37.919 38.000 0.043 0.000 1.073 59 I HN 0.237 nan 8.210 nan 0.000 0.424 60 R N 0.742 121.248 120.500 0.009 0.000 2.328 60 R HA 0.050 4.389 4.340 -0.001 0.000 0.200 60 R C -0.137 176.118 176.300 -0.075 0.000 0.983 60 R CA 0.280 56.363 56.100 -0.028 0.000 1.062 60 R CB -0.069 30.209 30.300 -0.037 0.000 0.956 60 R HN 0.134 nan 8.270 nan 0.000 0.479 61 K N 0.792 121.145 120.400 -0.077 0.000 2.203 61 K HA 0.299 4.618 4.320 -0.001 0.000 0.251 61 K C -0.058 176.417 176.600 -0.209 0.000 0.944 61 K CA -0.388 55.762 56.287 -0.229 0.000 0.829 61 K CB 2.129 34.429 32.500 -0.333 0.000 1.125 61 K HN -0.018 nan 8.250 nan 0.000 0.430 62 S N 0.327 115.788 115.700 -0.398 0.000 2.677 62 S HA 0.361 4.831 4.470 -0.001 0.000 0.304 62 S C 0.749 175.065 174.600 -0.473 0.000 1.108 62 S CA -0.761 57.228 58.200 -0.352 0.000 0.944 62 S CB 1.178 64.034 63.200 -0.573 0.000 1.127 62 S HN 0.440 nan 8.310 nan 0.000 0.511 63 N N 1.923 120.515 118.700 -0.180 0.000 2.061 63 N HA -0.173 4.567 4.740 -0.001 0.000 0.193 63 N C 1.552 177.013 175.510 -0.082 0.000 1.030 63 N CA 1.995 55.043 53.050 -0.005 0.000 0.856 63 N CB -0.989 37.596 38.487 0.163 0.000 1.023 63 N HN 0.876 nan 8.380 nan 0.000 0.424 64 H N -0.431 118.616 119.070 -0.040 0.000 2.567 64 H HA 0.200 4.755 4.556 -0.001 0.000 0.276 64 H C 1.064 176.304 175.328 -0.148 0.000 1.016 64 H CA 0.492 56.502 56.048 -0.063 0.000 1.186 64 H CB -0.503 29.229 29.762 -0.049 0.000 1.351 64 H HN 0.052 nan 8.280 nan 0.000 0.605 65 S N 0.165 115.580 115.700 -0.475 0.000 2.522 65 S HA 0.052 4.522 4.470 -0.001 0.000 0.227 65 S C -0.036 174.190 174.600 -0.622 0.000 0.986 65 S CA 0.210 58.057 58.200 -0.589 0.000 0.929 65 S CB -0.150 62.535 63.200 -0.858 0.000 0.769 65 S HN 0.188 nan 8.310 nan 0.000 0.529 66 F N 1.528 121.387 119.950 -0.152 0.000 2.426 66 F HA 0.537 5.063 4.527 -0.000 0.000 0.348 66 F C -0.393 175.348 175.800 -0.098 0.000 1.124 66 F CA -1.599 56.323 58.000 -0.130 0.000 1.008 66 F CB 1.100 40.002 39.000 -0.163 0.000 1.139 66 F HN -0.092 nan 8.300 nan 0.000 0.452 67 L N 5.176 126.453 121.223 0.089 0.000 2.272 67 L HA 0.786 5.125 4.340 -0.001 0.000 0.289 67 L C -1.248 175.614 176.870 -0.014 0.000 1.032 67 L CA -0.480 54.372 54.840 0.019 0.000 0.810 67 L CB 1.195 43.255 42.059 0.001 0.000 1.205 67 L HN 0.345 nan 8.230 nan 0.000 0.422 68 V N 5.491 125.363 119.914 -0.071 0.000 2.409 68 V HA 0.482 4.602 4.120 -0.001 0.000 0.291 68 V C -0.392 175.599 176.094 -0.170 0.000 1.020 68 V CA -0.480 61.732 62.300 -0.147 0.000 0.848 68 V CB 1.426 33.106 31.823 -0.238 0.000 0.990 68 V HN 0.801 nan 8.190 nan 0.000 0.430 69 Q N 3.300 123.013 119.800 -0.144 0.000 2.341 69 Q HA 0.636 4.975 4.340 -0.001 0.000 0.268 69 Q C -0.167 175.756 176.000 -0.128 0.000 1.013 69 Q CA -0.581 55.150 55.803 -0.121 0.000 0.798 69 Q CB 2.356 31.058 28.738 -0.059 0.000 1.253 69 Q HN 0.836 nan 8.270 nan 0.000 0.457 70 A N 2.824 125.554 122.820 -0.150 0.000 3.094 70 A HA 0.595 4.914 4.320 -0.001 0.000 0.288 70 A C 0.881 178.479 177.584 0.023 0.000 1.519 70 A CA 0.431 52.430 52.037 -0.064 0.000 1.227 70 A CB -0.765 18.185 19.000 -0.084 0.000 1.175 70 A HN 0.996 nan 8.150 nan 0.000 0.568 71 G N 2.264 111.074 108.800 0.017 0.000 2.514 71 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.265 71 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.265 71 G C 1.015 175.925 174.900 0.017 0.000 1.150 71 G CA 0.587 45.706 45.100 0.031 0.000 0.959 71 G HN 1.132 nan 8.290 nan 0.000 0.556 72 N N -0.051 118.664 118.700 0.025 0.000 2.120 72 N HA 0.031 4.771 4.740 -0.001 0.000 0.188 72 N C 1.269 176.784 175.510 0.008 0.000 1.024 72 N CA 1.326 54.387 53.050 0.018 0.000 0.852 72 N CB -0.207 38.294 38.487 0.023 0.000 1.003 72 N HN 0.592 nan 8.380 nan 0.000 0.424 73 V N 0.692 120.613 119.914 0.011 0.000 3.051 73 V HA 0.001 4.120 4.120 -0.001 0.000 0.306 73 V C 0.255 176.325 176.094 -0.040 0.000 1.083 73 V CA -0.180 62.120 62.300 -0.001 0.000 1.104 73 V CB 1.292 33.128 31.823 0.022 0.000 1.027 73 V HN 0.371 nan 8.190 nan 0.000 0.483 74 Q N 1.340 121.111 119.800 -0.049 0.000 2.342 74 Q HA 0.602 4.941 4.340 -0.001 0.000 0.267 74 Q C -1.855 174.080 176.000 -0.109 0.000 1.038 74 Q CA -0.800 54.956 55.803 -0.078 0.000 0.832 74 Q CB 1.814 30.523 28.738 -0.048 0.000 1.323 74 Q HN 0.539 nan 8.270 nan 0.000 0.448 75 L N 2.488 123.605 121.223 -0.176 0.000 2.331 75 L HA 0.536 4.876 4.340 -0.001 0.000 0.275 75 L C -0.265 176.528 176.870 -0.129 0.000 1.022 75 L CA -0.265 54.450 54.840 -0.208 0.000 0.812 75 L CB 1.634 43.429 42.059 -0.438 0.000 1.257 75 L HN 0.552 nan 8.230 nan 0.000 0.435 76 R N 1.582 122.034 120.500 -0.080 0.000 2.265 76 R HA 0.539 4.878 4.340 -0.001 0.000 0.319 76 R C -1.321 174.965 176.300 -0.024 0.000 1.006 76 R CA -0.619 55.462 56.100 -0.032 0.000 0.880 76 R CB 1.142 31.440 30.300 -0.004 0.000 1.077 76 R HN 0.435 nan 8.270 nan 0.000 0.454 77 V N 7.617 127.535 119.914 0.005 0.000 2.427 77 V HA 0.107 4.226 4.120 -0.001 0.000 0.268 77 V C 0.954 177.090 176.094 0.071 0.000 1.046 77 V CA 0.032 62.348 62.300 0.027 0.000 0.970 77 V CB 0.811 32.685 31.823 0.085 0.000 1.001 77 V HN 0.714 nan 8.190 nan 0.000 0.476 78 I N 2.374 122.978 120.570 0.057 0.000 3.283 78 I HA 0.815 4.985 4.170 -0.001 0.000 0.342 78 I C 0.396 176.556 176.117 0.072 0.000 1.510 78 I CA -0.337 61.005 61.300 0.069 0.000 1.006 78 I CB 0.554 38.581 38.000 0.044 0.000 1.596 78 I HN 0.660 nan 8.210 nan 0.000 0.509 79 G N 1.998 110.869 108.800 0.120 0.000 2.301 79 G HA2 0.271 4.230 3.960 -0.001 0.000 0.290 79 G HA3 0.271 4.230 3.960 -0.001 0.000 0.290 79 G C -1.433 173.547 174.900 0.133 0.000 1.669 79 G CA -0.736 44.420 45.100 0.092 0.000 0.945 79 G HN 0.688 nan 8.290 nan 0.000 0.710 80 H N -1.376 117.686 119.070 -0.015 0.000 3.016 80 H HA 0.898 5.453 4.556 -0.001 0.000 0.362 80 H C -0.385 174.920 175.328 -0.039 0.000 1.233 80 H CA -0.543 55.472 56.048 -0.056 0.000 1.124 80 H CB 1.690 31.445 29.762 -0.011 0.000 1.850 80 H HN 1.480 nan 8.280 nan 0.000 0.549 81 S N 1.219 116.918 115.700 -0.001 0.000 2.588 81 S HA 0.493 4.963 4.470 -0.001 0.000 0.269 81 S C -0.814 173.780 174.600 -0.011 0.000 1.157 81 S CA -1.079 57.102 58.200 -0.032 0.000 0.824 81 S CB 2.426 65.590 63.200 -0.060 0.000 1.126 81 S HN 0.780 nan 8.310 nan 0.000 0.464 82 M N 1.731 121.333 119.600 0.003 0.000 2.436 82 M HA 0.537 5.016 4.480 -0.001 0.000 0.331 82 M C -1.216 175.074 176.300 -0.017 0.000 1.135 82 M CA -0.231 55.066 55.300 -0.004 0.000 0.987 82 M CB 1.791 34.410 32.600 0.030 0.000 1.687 82 M HN 0.885 nan 8.290 nan 0.000 0.445 83 Q N 4.941 124.723 119.800 -0.031 0.000 2.337 83 Q HA 0.324 4.664 4.340 -0.001 0.000 0.260 83 Q C -0.578 175.388 176.000 -0.056 0.000 0.982 83 Q CA -0.517 55.271 55.803 -0.025 0.000 0.734 83 Q CB 0.871 29.611 28.738 0.003 0.000 1.272 83 Q HN 1.081 nan 8.270 nan 0.000 0.461 84 N N 1.497 120.163 118.700 -0.057 0.000 1.241 84 N HA -0.290 4.450 4.740 -0.001 0.000 0.135 84 N C 0.129 175.570 175.510 -0.116 0.000 0.723 84 N CA 1.953 54.956 53.050 -0.078 0.000 0.950 84 N CB -1.229 37.200 38.487 -0.097 0.000 1.215 84 N HN 0.726 nan 8.380 nan 0.000 0.520 85 C N 1.837 121.045 119.300 -0.153 0.000 2.625 85 C HA 0.444 4.904 4.460 -0.001 0.000 0.285 85 C C 1.012 175.923 174.990 -0.130 0.000 1.279 85 C CA -0.381 58.526 59.018 -0.184 0.000 1.698 85 C CB -1.612 26.013 27.740 -0.192 0.000 1.821 85 C HN 0.162 nan 8.230 nan 0.000 0.600 86 L N 0.274 121.424 121.223 -0.122 0.000 2.303 86 L HA 0.618 4.957 4.340 -0.001 0.000 0.266 86 L C -0.419 176.391 176.870 -0.101 0.000 1.011 86 L CA -0.615 54.164 54.840 -0.101 0.000 0.818 86 L CB 1.285 43.305 42.059 -0.065 0.000 1.326 86 L HN -0.025 nan 8.230 nan 0.000 0.435 87 L N 1.561 122.702 121.223 -0.136 0.000 2.334 87 L HA 0.549 4.889 4.340 -0.001 0.000 0.276 87 L C -0.443 176.290 176.870 -0.228 0.000 1.014 87 L CA -0.694 54.046 54.840 -0.167 0.000 0.815 87 L CB 1.784 43.694 42.059 -0.248 0.000 1.268 87 L HN 0.532 nan 8.230 nan 0.000 0.428 88 R N 4.064 124.423 120.500 -0.236 0.000 2.288 88 R HA 0.554 4.894 4.340 -0.001 0.000 0.326 88 R C -1.177 174.936 176.300 -0.311 0.000 0.959 88 R CA -0.600 55.276 56.100 -0.373 0.000 0.834 88 R CB 1.411 31.545 30.300 -0.277 0.000 1.157 88 R HN 0.494 nan 8.270 nan 0.000 0.470 89 L N 3.863 124.862 121.223 -0.372 0.000 2.272 89 L HA 0.408 4.748 4.340 -0.001 0.000 0.289 89 L C -0.165 176.584 176.870 -0.203 0.000 1.032 89 L CA -0.955 53.711 54.840 -0.289 0.000 0.810 89 L CB 1.173 43.004 42.059 -0.381 0.000 1.205 89 L HN 0.241 nan 8.230 nan 0.000 0.422 90 K N 2.558 122.892 120.400 -0.110 0.000 2.174 90 K HA 0.564 4.883 4.320 -0.001 0.000 0.275 90 K C -0.505 176.070 176.600 -0.040 0.000 1.015 90 K CA -0.317 55.935 56.287 -0.058 0.000 0.933 90 K CB 1.679 34.164 32.500 -0.025 0.000 1.025 90 K HN 0.408 nan 8.250 nan 0.000 0.463 91 V N -1.643 118.263 119.914 -0.013 0.000 3.040 91 V HA 0.418 4.538 4.120 -0.001 0.000 0.312 91 V C -0.186 175.933 176.094 0.042 0.000 1.115 91 V CA -1.009 61.281 62.300 -0.016 0.000 0.998 91 V CB 2.052 33.816 31.823 -0.099 0.000 1.042 91 V HN 0.780 nan 8.190 nan 0.000 0.433 92 D N -0.014 120.406 120.400 0.034 0.000 2.338 92 D HA 0.151 4.790 4.640 -0.001 0.000 0.239 92 D C 0.402 176.756 176.300 0.090 0.000 1.095 92 D CA 0.295 54.327 54.000 0.053 0.000 0.888 92 D CB -0.171 40.650 40.800 0.036 0.000 0.899 92 D HN 0.648 nan 8.370 nan 0.000 0.525 93 T N -0.606 114.041 114.554 0.154 0.000 2.921 93 T HA 0.376 4.726 4.350 -0.001 0.000 0.297 93 T C -1.046 173.881 174.700 0.378 0.000 1.013 93 T CA -0.869 61.379 62.100 0.246 0.000 0.990 93 T CB 1.844 70.898 68.868 0.310 0.000 1.023 93 T HN -0.060 nan 8.240 nan 0.000 0.447 94 S N 2.978 118.802 115.700 0.207 0.000 2.452 94 S HA 0.241 4.711 4.470 -0.001 0.000 0.284 94 S C 0.284 174.784 174.600 -0.167 0.000 1.171 94 S CA -0.722 57.524 58.200 0.076 0.000 1.064 94 S CB -0.008 63.202 63.200 0.015 0.000 0.967 94 S HN 0.629 nan 8.310 nan 0.000 0.484 95 N N 6.280 124.543 118.700 -0.729 0.000 2.315 95 N HA 0.021 4.761 4.740 -0.001 0.000 0.270 95 N C -1.240 173.895 175.510 -0.625 0.000 1.329 95 N CA -1.394 50.780 53.050 -1.459 0.000 0.860 95 N CB 0.997 38.247 38.487 -2.061 0.000 1.095 95 N HN 0.431 nan 8.380 nan 0.000 0.487 96 P HA -0.098 nan 4.420 nan 0.000 0.226 96 P C 0.012 177.202 177.300 -0.183 0.000 1.153 96 P CA 1.248 64.224 63.100 -0.206 0.000 0.777 96 P CB 0.312 31.942 31.700 -0.116 0.000 0.794 97 K N -0.611 119.641 120.400 -0.246 0.000 2.397 97 K HA 0.139 4.459 4.320 -0.001 0.000 0.202 97 K C 0.188 176.699 176.600 -0.148 0.000 1.022 97 K CA -0.052 56.141 56.287 -0.156 0.000 1.141 97 K CB -0.067 32.360 32.500 -0.122 0.000 0.857 97 K HN -0.008 nan 8.250 nan 0.000 0.514 98 T N 4.840 119.277 114.554 -0.196 0.000 2.792 98 T HA 0.016 4.365 4.350 -0.001 0.000 0.286 98 T C -1.805 172.898 174.700 0.005 0.000 0.970 98 T CA -0.670 61.358 62.100 -0.120 0.000 1.187 98 T CB 0.211 69.014 68.868 -0.108 0.000 0.915 98 T HN 0.198 nan 8.240 nan 0.000 0.529 99 P HA 0.309 nan 4.420 nan 0.000 0.282 99 P C -0.456 176.959 177.300 0.191 0.000 1.287 99 P CA -0.848 62.305 63.100 0.089 0.000 0.792 99 P CB 1.020 32.757 31.700 0.061 0.000 1.163 100 K N 0.313 120.771 120.400 0.097 0.000 2.350 100 K HA 0.279 4.598 4.320 -0.001 0.000 0.279 100 K C -0.197 176.467 176.600 0.107 0.000 1.027 100 K CA 0.384 56.695 56.287 0.040 0.000 0.969 100 K CB -0.032 32.461 32.500 -0.012 0.000 0.954 100 K HN 0.548 nan 8.250 nan 0.000 0.474 101 Y N -0.728 119.544 120.300 -0.046 0.000 2.750 101 Y HA 0.508 5.057 4.550 -0.000 0.000 0.335 101 Y C -1.628 174.223 175.900 -0.081 0.000 1.252 101 Y CA -1.457 56.617 58.100 -0.043 0.000 1.064 101 Y CB 1.257 39.793 38.460 0.127 0.000 1.321 101 Y HN 0.574 nan 8.280 nan 0.000 0.451 102 K N 0.318 120.777 120.400 0.098 0.000 2.615 102 K HA 0.614 4.934 4.320 -0.001 0.000 0.291 102 K C -2.253 174.524 176.600 0.294 0.000 1.017 102 K CA -0.848 55.396 56.287 -0.072 0.000 0.882 102 K CB 1.848 34.275 32.500 -0.122 0.000 1.522 102 K HN 0.414 nan 8.250 nan 0.000 0.412 103 F N 0.811 120.850 119.950 0.149 0.000 2.427 103 F HA 0.519 5.046 4.527 -0.000 0.000 0.346 103 F C -0.218 175.615 175.800 0.055 0.000 1.120 103 F CA -1.203 56.867 58.000 0.117 0.000 1.033 103 F CB 1.914 40.948 39.000 0.057 0.000 1.126 103 F HN 0.204 nan 8.300 nan 0.000 0.462 104 V N 3.581 123.645 119.914 0.250 0.000 2.735 104 V HA 0.519 4.639 4.120 -0.001 0.000 0.310 104 V C -0.354 175.819 176.094 0.132 0.000 1.061 104 V CA -1.147 61.236 62.300 0.139 0.000 0.913 104 V CB 2.460 34.332 31.823 0.081 0.000 1.005 104 V HN 0.657 nan 8.190 nan 0.000 0.428 105 R N 4.017 124.592 120.500 0.125 0.000 2.215 105 R HA 0.604 4.943 4.340 -0.001 0.000 0.336 105 R C -0.359 176.073 176.300 0.221 0.000 0.996 105 R CA -0.494 55.723 56.100 0.196 0.000 0.847 105 R CB 0.821 31.179 30.300 0.097 0.000 1.127 105 R HN 0.815 nan 8.270 nan 0.000 0.465 106 I N 0.269 120.982 120.570 0.237 0.000 2.834 106 I HA 0.310 4.479 4.170 -0.001 0.000 0.305 106 I C -0.267 175.916 176.117 0.110 0.000 1.008 106 I CA -0.810 60.537 61.300 0.079 0.000 1.273 106 I CB 1.098 39.059 38.000 -0.066 0.000 1.432 106 I HN 0.357 nan 8.210 nan 0.000 0.557 107 Q N 2.613 122.460 119.800 0.079 0.000 2.205 107 Q HA 0.511 4.851 4.340 -0.001 0.000 0.249 107 Q C -2.415 173.624 176.000 0.066 0.000 0.948 107 Q CA -2.051 53.814 55.803 0.104 0.000 0.895 107 Q CB 0.906 29.704 28.738 0.100 0.000 1.249 107 Q HN 0.460 nan 8.270 nan 0.000 0.458 108 P HA 0.071 nan 4.420 nan 0.000 0.265 108 P C 0.583 177.891 177.300 0.015 0.000 1.193 108 P CA 1.025 64.141 63.100 0.028 0.000 0.765 108 P CB 0.420 32.113 31.700 -0.012 0.000 0.823 109 G N 0.852 109.646 108.800 -0.011 0.000 2.258 109 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.233 109 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.233 109 G C 0.351 175.245 174.900 -0.010 0.000 1.006 109 G CA 0.047 45.131 45.100 -0.026 0.000 0.620 109 G HN 0.674 nan 8.290 nan 0.000 0.511 110 Q N 1.957 121.769 119.800 0.019 0.000 2.417 110 Q HA 0.613 4.953 4.340 -0.001 0.000 0.241 110 Q C 0.757 176.787 176.000 0.050 0.000 1.008 110 Q CA 0.794 56.619 55.803 0.037 0.000 0.901 110 Q CB 0.738 29.502 28.738 0.043 0.000 1.259 110 Q HN 0.765 nan 8.270 nan 0.000 0.489 111 T N -0.147 114.431 114.554 0.040 0.000 2.942 111 T HA 0.848 5.198 4.350 -0.001 0.000 0.289 111 T C -0.640 174.117 174.700 0.095 0.000 1.044 111 T CA -0.645 61.420 62.100 -0.058 0.000 1.023 111 T CB 0.812 69.586 68.868 -0.157 0.000 1.123 111 T HN 0.625 nan 8.240 nan 0.000 0.512 112 F N -2.248 117.602 119.950 -0.168 0.000 2.773 112 F HA 0.746 5.273 4.527 -0.001 0.000 0.314 112 F C -0.974 174.653 175.800 -0.288 0.000 1.160 112 F CA -1.303 56.585 58.000 -0.187 0.000 0.920 112 F CB 0.947 39.840 39.000 -0.179 0.000 1.323 112 F HN 0.569 nan 8.300 nan 0.000 0.457 113 S N 0.956 116.479 115.700 -0.294 0.000 2.541 113 S HA 0.744 5.213 4.470 -0.001 0.000 0.283 113 S C -0.842 173.511 174.600 -0.413 0.000 1.196 113 S CA -0.661 57.213 58.200 -0.544 0.000 1.062 113 S CB 1.700 64.393 63.200 -0.846 0.000 1.009 113 S HN 0.537 nan 8.310 nan 0.000 0.502 114 V N 3.725 123.380 119.914 -0.431 0.000 2.495 114 V HA 0.440 4.559 4.120 -0.001 0.000 0.298 114 V C -0.709 175.260 176.094 -0.208 0.000 1.031 114 V CA -0.741 61.415 62.300 -0.240 0.000 0.871 114 V CB 1.635 33.085 31.823 -0.622 0.000 0.988 114 V HN 0.689 nan 8.190 nan 0.000 0.432 115 L N 5.539 126.856 121.223 0.156 0.000 2.297 115 L HA 0.737 5.076 4.340 -0.001 0.000 0.277 115 L C 0.563 177.494 176.870 0.102 0.000 1.040 115 L CA -0.181 54.748 54.840 0.149 0.000 0.867 115 L CB 0.630 42.826 42.059 0.228 0.000 1.244 115 L HN 0.734 nan 8.230 nan 0.000 0.433 116 A N 4.419 127.276 122.820 0.061 0.000 2.492 116 A HA 0.473 4.793 4.320 -0.001 0.000 0.254 116 A C -0.125 177.460 177.584 0.001 0.000 1.091 116 A CA -0.063 52.033 52.037 0.099 0.000 0.768 116 A CB -0.380 18.743 19.000 0.205 0.000 1.028 116 A HN 0.797 nan 8.150 nan 0.000 0.498 117 C N 1.300 120.467 119.300 -0.220 0.000 2.889 117 C HA 0.806 5.266 4.460 -0.001 0.000 0.307 117 C C -1.077 173.484 174.990 -0.715 0.000 1.251 117 C CA -0.619 58.248 59.018 -0.252 0.000 1.593 117 C CB 1.046 28.729 27.740 -0.094 0.000 2.104 117 C HN 0.794 nan 8.230 nan 0.000 0.476 118 Y N 0.310 120.669 120.300 0.098 0.000 2.433 118 Y HA 0.324 4.874 4.550 -0.001 0.000 0.337 118 Y C 0.550 176.485 175.900 0.057 0.000 1.026 118 Y CA -0.781 57.368 58.100 0.083 0.000 1.037 118 Y CB 0.898 39.408 38.460 0.083 0.000 1.245 118 Y HN 0.903 nan 8.280 nan 0.000 0.443 119 N N 1.334 120.127 118.700 0.155 0.000 2.696 119 N HA -0.242 4.498 4.740 -0.001 0.000 0.249 119 N C 1.003 176.549 175.510 0.059 0.000 1.090 119 N CA 1.011 54.117 53.050 0.094 0.000 0.716 119 N CB -0.795 37.754 38.487 0.103 0.000 1.020 119 N HN 1.245 nan 8.380 nan 0.000 0.548 120 G N -1.173 107.649 108.800 0.036 0.000 2.179 120 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 120 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 120 G C 0.010 174.937 174.900 0.045 0.000 0.977 120 G CA 0.424 45.537 45.100 0.022 0.000 0.641 120 G HN 0.836 nan 8.290 nan 0.000 0.533 121 S N 1.210 116.954 115.700 0.073 0.000 2.438 121 S HA 0.666 5.136 4.470 -0.001 0.000 0.316 121 S C -2.371 172.292 174.600 0.105 0.000 1.084 121 S CA -1.322 56.931 58.200 0.089 0.000 1.107 121 S CB 1.620 64.882 63.200 0.102 0.000 0.981 121 S HN 0.076 nan 8.310 nan 0.000 0.466 122 P HA 0.113 nan 4.420 nan 0.000 0.267 122 P C 0.172 177.553 177.300 0.134 0.000 1.205 122 P CA -0.007 63.150 63.100 0.094 0.000 0.765 122 P CB 0.950 32.697 31.700 0.077 0.000 0.828 123 S N 1.941 117.749 115.700 0.180 0.000 2.554 123 S HA 0.448 4.918 4.470 -0.001 0.000 0.227 123 S C 0.694 175.395 174.600 0.169 0.000 1.050 123 S CA 0.266 58.587 58.200 0.201 0.000 0.927 123 S CB 0.104 63.492 63.200 0.314 0.000 0.859 123 S HN 0.547 nan 8.310 nan 0.000 0.494 124 G N 0.245 109.147 108.800 0.170 0.000 2.632 124 G HA2 0.543 4.503 3.960 -0.001 0.000 0.292 124 G HA3 0.543 4.503 3.960 -0.001 0.000 0.292 124 G C -2.134 172.852 174.900 0.144 0.000 1.465 124 G CA -0.210 44.985 45.100 0.158 0.000 0.824 124 G HN 0.745 nan 8.290 nan 0.000 0.509 125 V N 1.101 121.090 119.914 0.125 0.000 2.760 125 V HA 0.945 5.065 4.120 -0.001 0.000 0.309 125 V C -1.512 174.613 176.094 0.053 0.000 1.077 125 V CA -0.834 61.481 62.300 0.025 0.000 0.910 125 V CB 1.487 33.356 31.823 0.077 0.000 1.008 125 V HN 1.426 nan 8.190 nan 0.000 0.424 126 Y N 2.491 122.725 120.300 -0.110 0.000 2.656 126 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 126 Y C -0.867 174.871 175.900 -0.270 0.000 1.179 126 Y CA -1.245 56.742 58.100 -0.187 0.000 1.050 126 Y CB 1.430 39.766 38.460 -0.207 0.000 1.308 126 Y HN 0.617 nan 8.280 nan 0.000 0.456 127 Q N 1.643 121.353 119.800 -0.150 0.000 2.235 127 Q HA 0.712 5.051 4.340 -0.001 0.000 0.250 127 Q C -0.721 175.073 176.000 -0.343 0.000 0.909 127 Q CA -0.245 55.355 55.803 -0.338 0.000 0.910 127 Q CB 1.363 29.883 28.738 -0.364 0.000 1.223 127 Q HN 0.999 nan 8.270 nan 0.000 0.432 128 C N 0.576 119.513 119.300 -0.606 0.000 3.285 128 C HA 1.050 5.510 4.460 -0.001 0.000 0.320 128 C C -0.932 173.588 174.990 -0.784 0.000 1.411 128 C CA -0.610 58.028 59.018 -0.633 0.000 1.429 128 C CB 1.006 28.354 27.740 -0.653 0.000 1.812 128 C HN 0.961 nan 8.230 nan 0.000 0.454 129 A N 1.240 123.745 122.820 -0.524 0.000 2.401 129 A HA 0.787 5.107 4.320 -0.001 0.000 0.310 129 A C -0.620 176.875 177.584 -0.148 0.000 1.075 129 A CA -0.438 51.409 52.037 -0.317 0.000 0.746 129 A CB 1.342 20.206 19.000 -0.227 0.000 1.277 129 A HN 1.442 nan 8.150 nan 0.000 0.425 130 M N 3.006 122.626 119.600 0.033 0.000 2.220 130 M HA 0.305 4.785 4.480 -0.001 0.000 0.343 130 M C 0.203 176.498 176.300 -0.009 0.000 1.470 130 M CA -0.210 55.126 55.300 0.061 0.000 1.161 130 M CB -0.148 32.467 32.600 0.024 0.000 1.737 130 M HN 0.590 nan 8.290 nan 0.000 0.464 131 R N 5.637 126.132 120.500 -0.007 0.000 2.694 131 R HA 0.165 4.504 4.340 -0.001 0.000 0.268 131 R C -1.772 174.481 176.300 -0.077 0.000 1.061 131 R CA -1.988 54.089 56.100 -0.039 0.000 1.133 131 R CB -0.773 29.520 30.300 -0.013 0.000 1.020 131 R HN 0.467 nan 8.270 nan 0.000 0.475 132 P HA -0.145 nan 4.420 nan 0.000 0.218 132 P C 0.532 177.647 177.300 -0.309 0.000 1.146 132 P CA 1.344 64.348 63.100 -0.160 0.000 0.813 132 P CB 0.137 31.779 31.700 -0.097 0.000 0.778 133 N N -1.683 116.921 118.700 -0.160 0.000 2.370 133 N HA -0.117 4.623 4.740 -0.001 0.000 0.198 133 N C 0.072 175.644 175.510 0.102 0.000 1.156 133 N CA 0.081 53.081 53.050 -0.083 0.000 0.839 133 N CB -1.268 37.260 38.487 0.068 0.000 0.989 133 N HN 0.253 nan 8.380 nan 0.000 0.468 134 H N -2.086 117.106 119.070 0.203 0.000 3.237 134 H HA -0.153 4.403 4.556 -0.001 0.000 0.231 134 H C -0.102 175.474 175.328 0.413 0.000 1.148 134 H CA 1.308 57.536 56.048 0.299 0.000 1.155 134 H CB -2.546 27.408 29.762 0.321 0.000 1.210 134 H HN 0.652 nan 8.280 nan 0.000 0.317 135 T N -1.001 113.782 114.554 0.381 0.000 2.922 135 T HA 0.762 5.112 4.350 -0.001 0.000 0.281 135 T C 0.780 175.593 174.700 0.187 0.000 1.005 135 T CA -0.475 61.799 62.100 0.290 0.000 0.982 135 T CB 2.900 71.871 68.868 0.171 0.000 1.158 135 T HN 0.400 nan 8.240 nan 0.000 0.566 136 I N -2.345 118.336 120.570 0.185 0.000 2.769 136 I HA 0.733 4.903 4.170 -0.001 0.000 0.298 136 I C -1.139 175.074 176.117 0.160 0.000 1.128 136 I CA -1.515 59.852 61.300 0.111 0.000 1.031 136 I CB 2.273 40.308 38.000 0.058 0.000 1.235 136 I HN 0.344 nan 8.210 nan 0.000 0.423 137 K N 4.083 124.516 120.400 0.056 0.000 2.142 137 K HA 0.484 4.804 4.320 -0.001 0.000 0.250 137 K C 0.169 176.790 176.600 0.036 0.000 1.148 137 K CA 0.053 56.373 56.287 0.054 0.000 1.040 137 K CB 0.591 33.060 32.500 -0.051 0.000 1.569 137 K HN 0.824 nan 8.250 nan 0.000 0.361 138 G N -0.586 108.345 108.800 0.218 0.000 2.557 138 G HA2 0.316 4.276 3.960 -0.001 0.000 0.302 138 G HA3 0.316 4.276 3.960 -0.001 0.000 0.302 138 G C -0.924 173.735 174.900 -0.402 0.000 1.311 138 G CA -0.613 44.361 45.100 -0.211 0.000 1.030 138 G HN 0.313 nan 8.290 nan 0.000 0.509 139 S N -0.462 114.732 115.700 -0.844 0.000 2.653 139 S HA 0.660 5.130 4.470 -0.001 0.000 0.272 139 S C -1.404 172.832 174.600 -0.607 0.000 1.221 139 S CA -0.716 57.138 58.200 -0.577 0.000 1.149 139 S CB -0.370 62.433 63.200 -0.662 0.000 1.029 139 S HN 0.315 nan 8.310 nan 0.000 0.481 140 F N 4.003 123.879 119.950 -0.125 0.000 2.540 140 F HA 0.603 5.130 4.527 -0.001 0.000 0.317 140 F C -0.016 175.908 175.800 0.206 0.000 1.104 140 F CA -0.884 57.132 58.000 0.026 0.000 0.913 140 F CB 1.668 40.563 39.000 -0.176 0.000 1.170 140 F HN 0.289 nan 8.300 nan 0.000 0.450 141 L N 1.238 122.792 121.223 0.551 0.000 2.299 141 L HA 0.466 4.806 4.340 -0.001 0.000 0.268 141 L C -0.184 176.944 176.870 0.430 0.000 1.012 141 L CA -1.133 53.913 54.840 0.344 0.000 0.816 141 L CB 1.179 43.287 42.059 0.081 0.000 1.355 141 L HN 0.526 nan 8.230 nan 0.000 0.457 142 N N 0.139 118.992 118.700 0.254 0.000 2.412 142 N HA 0.231 4.971 4.740 -0.001 0.000 0.254 142 N C 0.660 176.376 175.510 0.343 0.000 1.232 142 N CA 0.953 54.142 53.050 0.232 0.000 0.880 142 N CB 0.367 38.930 38.487 0.127 0.000 1.076 142 N HN 0.882 nan 8.380 nan 0.000 0.458 143 G N 0.193 109.170 108.800 0.294 0.000 2.157 143 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.248 143 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.248 143 G C 0.804 175.843 174.900 0.232 0.000 0.979 143 G CA 0.447 45.729 45.100 0.305 0.000 0.650 143 G HN 0.669 nan 8.290 nan 0.000 0.529 144 S N -1.286 114.545 115.700 0.217 0.000 2.528 144 S HA 0.278 4.748 4.470 -0.001 0.000 0.219 144 S C 1.380 175.964 174.600 -0.027 0.000 0.985 144 S CA 0.618 58.788 58.200 -0.049 0.000 0.914 144 S CB -0.095 63.261 63.200 0.260 0.000 0.776 144 S HN 0.813 nan 8.310 nan 0.000 0.526 145 C N 2.044 121.324 119.300 -0.034 0.000 2.703 145 C HA 0.592 5.052 4.460 -0.001 0.000 0.411 145 C C 2.018 176.887 174.990 -0.202 0.000 1.290 145 C CA 0.575 59.479 59.018 -0.189 0.000 2.054 145 C CB -0.370 27.267 27.740 -0.172 0.000 2.732 145 C HN 0.904 nan 8.230 nan 0.000 0.650 146 G N 1.821 110.448 108.800 -0.287 0.000 2.241 146 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.244 146 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.244 146 G C 0.286 175.109 174.900 -0.129 0.000 0.998 146 G CA 0.241 45.197 45.100 -0.241 0.000 0.621 146 G HN 0.791 nan 8.290 nan 0.000 0.519 147 S N 0.427 116.096 115.700 -0.050 0.000 2.560 147 S HA 0.477 4.947 4.470 -0.001 0.000 0.284 147 S C 0.669 175.359 174.600 0.150 0.000 1.327 147 S CA 0.269 58.514 58.200 0.075 0.000 1.055 147 S CB 1.592 64.918 63.200 0.211 0.000 0.868 147 S HN 1.600 nan 8.310 nan 0.000 0.506 148 V N 0.755 120.788 119.914 0.198 0.000 2.881 148 V HA 1.022 5.141 4.120 -0.001 0.000 0.316 148 V C 0.382 176.784 176.094 0.513 0.000 1.070 148 V CA -0.828 61.644 62.300 0.287 0.000 0.976 148 V CB 1.475 33.411 31.823 0.188 0.000 1.038 148 V HN 0.816 nan 8.190 nan 0.000 0.446 149 G N 1.722 110.860 108.800 0.564 0.000 2.432 149 G HA2 0.873 4.833 3.960 -0.001 0.000 0.331 149 G HA3 0.873 4.833 3.960 -0.001 0.000 0.331 149 G C -1.213 174.003 174.900 0.527 0.000 1.170 149 G CA -0.605 44.828 45.100 0.556 0.000 0.943 149 G HN 1.660 nan 8.290 nan 0.000 0.483 150 F N -1.152 118.921 119.950 0.204 0.000 2.807 150 F HA 0.599 5.126 4.527 -0.001 0.000 0.316 150 F C -1.360 174.424 175.800 -0.026 0.000 1.162 150 F CA -1.531 56.465 58.000 -0.006 0.000 0.910 150 F CB 1.248 40.148 39.000 -0.167 0.000 1.314 150 F HN 0.378 nan 8.300 nan 0.000 0.454 151 N N 0.955 119.570 118.700 -0.143 0.000 2.262 151 N HA 0.701 5.441 4.740 -0.001 0.000 0.295 151 N C -1.742 173.407 175.510 -0.601 0.000 1.161 151 N CA -0.550 52.182 53.050 -0.530 0.000 0.767 151 N CB 3.004 41.266 38.487 -0.375 0.000 1.499 151 N HN 0.668 nan 8.380 nan 0.000 0.476 152 I N 0.968 120.824 120.570 -1.191 0.000 2.478 152 I HA 0.264 4.433 4.170 -0.001 0.000 0.287 152 I C -1.136 174.623 176.117 -0.597 0.000 1.042 152 I CA -0.630 60.282 61.300 -0.647 0.000 1.067 152 I CB 1.842 39.612 38.000 -0.382 0.000 1.233 152 I HN 0.268 nan 8.210 nan 0.000 0.431 153 D N 6.170 126.361 120.400 -0.349 0.000 2.440 153 D HA 0.498 5.137 4.640 -0.001 0.000 0.239 153 D C -0.376 175.794 176.300 -0.216 0.000 1.084 153 D CA -0.026 53.761 54.000 -0.355 0.000 0.843 153 D CB 0.917 41.578 40.800 -0.231 0.000 1.097 153 D HN 0.371 nan 8.370 nan 0.000 0.531 154 Y N 1.329 121.645 120.300 0.026 0.000 2.819 154 Y HA -0.427 4.123 4.550 -0.000 0.000 0.471 154 Y C 1.541 177.443 175.900 0.003 0.000 1.144 154 Y CA 1.463 59.579 58.100 0.027 0.000 2.720 154 Y CB -1.179 37.294 38.460 0.021 0.000 1.169 154 Y HN 0.409 nan 8.280 nan 0.000 0.619 155 D N -1.103 119.400 120.400 0.171 0.000 2.388 155 D HA 0.195 4.834 4.640 -0.001 0.000 0.208 155 D C 0.075 176.381 176.300 0.011 0.000 1.035 155 D CA 0.641 54.681 54.000 0.067 0.000 0.875 155 D CB 0.028 40.864 40.800 0.060 0.000 0.984 155 D HN 0.256 nan 8.370 nan 0.000 0.508 156 C N 1.361 120.661 119.300 -0.000 0.000 2.593 156 C HA 0.367 4.826 4.460 -0.001 0.000 0.409 156 C C 0.633 175.555 174.990 -0.113 0.000 1.304 156 C CA -0.872 58.119 59.018 -0.045 0.000 2.007 156 C CB 0.679 28.389 27.740 -0.050 0.000 2.614 156 C HN -0.049 nan 8.230 nan 0.000 0.585 157 V N 4.513 124.342 119.914 -0.141 0.000 2.364 157 V HA 0.211 4.331 4.120 -0.001 0.000 0.272 157 V C 0.293 176.174 176.094 -0.354 0.000 1.036 157 V CA 0.269 62.376 62.300 -0.321 0.000 0.880 157 V CB 1.196 32.721 31.823 -0.496 0.000 0.991 157 V HN 0.985 nan 8.190 nan 0.000 0.460 158 S N 6.077 121.605 115.700 -0.286 0.000 2.404 158 S HA 0.542 5.011 4.470 -0.001 0.000 0.309 158 S C -0.388 174.130 174.600 -0.136 0.000 1.076 158 S CA -0.321 57.798 58.200 -0.134 0.000 1.095 158 S CB -0.025 63.118 63.200 -0.095 0.000 0.972 158 S HN 0.438 nan 8.310 nan 0.000 0.484 159 F N 1.293 121.373 119.950 0.217 0.000 2.412 159 F HA 0.239 4.766 4.527 -0.000 0.000 0.348 159 F C 1.241 177.085 175.800 0.072 0.000 1.102 159 F CA -0.664 57.430 58.000 0.157 0.000 1.196 159 F CB 0.470 39.544 39.000 0.123 0.000 1.144 159 F HN 0.570 nan 8.300 nan 0.000 0.541 160 C N 1.647 121.050 119.300 0.171 0.000 2.735 160 C HA 0.247 4.706 4.460 -0.001 0.000 0.444 160 C C -0.320 174.743 174.990 0.120 0.000 1.331 160 C CA -0.404 58.638 59.018 0.040 0.000 2.225 160 C CB -0.307 27.251 27.740 -0.303 0.000 2.917 160 C HN 0.728 nan 8.230 nan 0.000 0.567 161 Y N 0.292 120.539 120.300 -0.088 0.000 2.562 161 Y HA 0.724 5.274 4.550 -0.001 0.000 0.345 161 Y C -1.013 174.891 175.900 0.007 0.000 1.045 161 Y CA -1.115 56.965 58.100 -0.034 0.000 1.028 161 Y CB 1.218 39.528 38.460 -0.249 0.000 1.297 161 Y HN 0.112 nan 8.280 nan 0.000 0.463 162 M N 4.815 124.013 119.600 -0.670 0.000 2.326 162 M HA 0.307 4.786 4.480 -0.001 0.000 0.292 162 M C -1.958 173.916 176.300 -0.710 0.000 1.081 162 M CA -0.773 54.239 55.300 -0.480 0.000 0.919 162 M CB 1.194 33.585 32.600 -0.348 0.000 1.634 162 M HN 0.941 nan 8.290 nan 0.000 0.451 163 H N 1.901 120.677 119.070 -0.490 0.000 2.683 163 H HA 0.284 4.839 4.556 -0.001 0.000 0.339 163 H C -0.633 174.520 175.328 -0.293 0.000 1.081 163 H CA 1.189 57.011 56.048 -0.378 0.000 1.432 163 H CB 0.677 30.139 29.762 -0.500 0.000 1.462 163 H HN 0.765 nan 8.280 nan 0.000 0.557 164 H N 2.619 121.302 119.070 -0.646 0.000 2.824 164 H HA 0.251 4.807 4.556 -0.001 0.000 0.238 164 H C -0.053 175.135 175.328 -0.235 0.000 0.931 164 H CA 0.791 56.672 56.048 -0.278 0.000 1.090 164 H CB 0.535 30.284 29.762 -0.021 0.000 1.433 164 H HN 0.642 nan 8.280 nan 0.000 0.437 165 M N -1.399 118.086 119.600 -0.191 0.000 2.732 165 M HA 0.425 4.905 4.480 -0.001 0.000 0.272 165 M C -1.821 174.595 176.300 0.193 0.000 1.203 165 M CA -0.842 54.453 55.300 -0.009 0.000 0.841 165 M CB 3.080 35.730 32.600 0.082 0.000 1.685 165 M HN -0.078 nan 8.290 nan 0.000 0.492 166 E N 1.403 121.697 120.200 0.157 0.000 2.171 166 E HA 0.699 5.049 4.350 -0.001 0.000 0.271 166 E C -1.641 174.945 176.600 -0.023 0.000 0.916 166 E CA -0.710 55.766 56.400 0.127 0.000 0.774 166 E CB 1.960 31.774 29.700 0.190 0.000 1.128 166 E HN 0.679 nan 8.360 nan 0.000 0.403 167 L N 4.935 126.088 121.223 -0.117 0.000 2.431 167 L HA 0.309 4.648 4.340 -0.001 0.000 0.260 167 L C -1.597 175.228 176.870 -0.074 0.000 1.098 167 L CA -1.948 52.821 54.840 -0.119 0.000 0.800 167 L CB 0.571 42.522 42.059 -0.180 0.000 1.210 167 L HN 0.546 nan 8.230 nan 0.000 0.465 168 P HA -0.143 nan 4.420 nan 0.000 0.218 168 P C 1.074 178.360 177.300 -0.024 0.000 1.146 168 P CA 1.166 64.253 63.100 -0.021 0.000 0.813 168 P CB 0.022 31.718 31.700 -0.005 0.000 0.778 169 T N -5.828 108.704 114.554 -0.036 0.000 3.129 169 T HA 0.340 4.689 4.350 -0.001 0.000 0.251 169 T C 1.516 176.183 174.700 -0.054 0.000 1.117 169 T CA 0.416 62.496 62.100 -0.032 0.000 1.034 169 T CB -0.618 68.236 68.868 -0.023 0.000 0.968 169 T HN 0.228 nan 8.240 nan 0.000 0.526 170 G N 0.983 109.732 108.800 -0.085 0.000 2.175 170 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 170 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 170 G C 0.158 174.878 174.900 -0.299 0.000 0.982 170 G CA 0.030 45.060 45.100 -0.118 0.000 0.641 170 G HN 1.259 nan 8.290 nan 0.000 0.527 171 V N -2.130 117.613 119.914 -0.285 0.000 3.134 171 V HA 0.887 5.007 4.120 -0.001 0.000 0.313 171 V C 0.358 176.126 176.094 -0.542 0.000 1.069 171 V CA -1.126 60.969 62.300 -0.342 0.000 1.048 171 V CB 1.169 32.932 31.823 -0.101 0.000 1.119 171 V HN 0.341 nan 8.190 nan 0.000 0.461 172 H N 0.308 119.488 119.070 0.183 0.000 2.573 172 H HA 0.902 5.458 4.556 -0.000 0.000 0.351 172 H C 0.019 175.523 175.328 0.293 0.000 1.163 172 H CA 0.199 56.434 56.048 0.311 0.000 1.205 172 H CB 1.802 31.849 29.762 0.475 0.000 1.605 172 H HN 1.161 nan 8.280 nan 0.000 0.525 173 A N 1.059 124.149 122.820 0.450 0.000 2.454 173 A HA 0.863 5.183 4.320 -0.001 0.000 0.302 173 A C -0.244 177.702 177.584 0.602 0.000 1.079 173 A CA -0.018 52.284 52.037 0.442 0.000 0.731 173 A CB 1.645 20.639 19.000 -0.010 0.000 1.299 173 A HN 0.909 nan 8.150 nan 0.000 0.413 174 G N -0.794 108.345 108.800 0.564 0.000 2.561 174 G HA2 0.763 4.723 3.960 -0.001 0.000 0.310 174 G HA3 0.763 4.723 3.960 -0.001 0.000 0.310 174 G C -0.531 174.094 174.900 -0.458 0.000 1.292 174 G CA 0.395 45.435 45.100 -0.100 0.000 0.811 174 G HN 1.677 nan 8.290 nan 0.000 0.482 175 T N -1.939 112.167 114.554 -0.746 0.000 2.864 175 T HA 0.678 5.028 4.350 -0.001 0.000 0.289 175 T C -0.591 173.817 174.700 -0.486 0.000 1.082 175 T CA -0.062 61.588 62.100 -0.750 0.000 1.009 175 T CB 1.923 70.203 68.868 -0.979 0.000 1.234 175 T HN 0.788 nan 8.240 nan 0.000 0.526 176 D N 0.319 120.352 120.400 -0.613 0.000 2.447 176 D HA 0.211 4.851 4.640 -0.001 0.000 0.265 176 D C 1.139 177.187 176.300 -0.420 0.000 1.250 176 D CA -0.999 52.779 54.000 -0.371 0.000 1.046 176 D CB 0.152 40.729 40.800 -0.372 0.000 1.095 176 D HN 0.265 nan 8.370 nan 0.000 0.555 177 L N -0.518 120.404 121.223 -0.502 0.000 2.610 177 L HA 0.053 4.393 4.340 -0.001 0.000 0.232 177 L C 1.198 177.648 176.870 -0.699 0.000 1.149 177 L CA 1.101 55.428 54.840 -0.855 0.000 0.872 177 L CB -1.239 39.811 42.059 -1.680 0.000 0.992 177 L HN 0.529 nan 8.230 nan 0.000 0.447 178 E N -0.749 119.218 120.200 -0.388 0.000 2.481 178 E HA 0.160 4.510 4.350 -0.001 0.000 0.198 178 E C 1.292 177.774 176.600 -0.197 0.000 1.027 178 E CA 0.439 56.721 56.400 -0.197 0.000 0.900 178 E CB 0.448 30.083 29.700 -0.108 0.000 0.993 178 E HN 0.453 nan 8.360 nan 0.000 0.482 179 G N 2.373 111.000 108.800 -0.289 0.000 2.159 179 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.256 179 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.256 179 G C 0.062 174.764 174.900 -0.330 0.000 0.977 179 G CA 0.069 44.992 45.100 -0.296 0.000 0.652 179 G HN 0.113 nan 8.290 nan 0.000 0.531 180 K N 0.008 120.211 120.400 -0.328 0.000 2.227 180 K HA 0.515 4.835 4.320 -0.001 0.000 0.280 180 K C 0.009 176.376 176.600 -0.388 0.000 1.041 180 K CA -0.738 55.388 56.287 -0.270 0.000 0.905 180 K CB 0.985 33.357 32.500 -0.214 0.000 1.068 180 K HN 0.065 nan 8.250 nan 0.000 0.470 181 F N 1.695 121.469 119.950 -0.293 0.000 2.545 181 F HA -0.016 4.511 4.527 -0.000 0.000 0.348 181 F C 0.573 176.235 175.800 -0.230 0.000 1.163 181 F CA 0.336 58.199 58.000 -0.228 0.000 1.331 181 F CB 0.280 39.225 39.000 -0.093 0.000 1.138 181 F HN 0.366 nan 8.300 nan 0.000 0.602 182 Y N 1.763 122.199 120.300 0.226 0.000 2.336 182 Y HA 0.472 5.022 4.550 -0.001 0.000 0.335 182 Y C 0.731 176.757 175.900 0.210 0.000 1.046 182 Y CA 0.086 58.298 58.100 0.188 0.000 1.198 182 Y CB 0.704 39.343 38.460 0.299 0.000 1.182 182 Y HN 0.805 nan 8.280 nan 0.000 0.502 183 G N 4.468 113.204 108.800 -0.107 0.000 2.757 183 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.638 183 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.638 183 G C -2.647 171.964 174.900 -0.482 0.000 1.344 183 G CA -0.936 43.924 45.100 -0.400 0.000 0.855 183 G HN 0.532 nan 8.290 nan 0.000 0.537 184 P HA 0.425 nan 4.420 nan 0.000 0.220 184 P C -0.590 176.290 177.300 -0.700 0.000 1.793 184 P CA -0.051 62.694 63.100 -0.593 0.000 0.917 184 P CB -0.523 30.911 31.700 -0.444 0.000 1.755 185 F N 0.456 120.281 119.950 -0.209 0.000 2.483 185 F HA 0.513 5.040 4.527 -0.001 0.000 0.329 185 F C 0.882 176.164 175.800 -0.865 0.000 1.064 185 F CA -1.325 56.412 58.000 -0.438 0.000 0.986 185 F CB 1.434 40.194 39.000 -0.400 0.000 1.218 185 F HN -0.174 nan 8.300 nan 0.000 0.484 186 V N -1.723 117.833 119.914 -0.597 0.000 3.007 186 V HA 0.538 4.657 4.120 -0.001 0.000 0.311 186 V C -1.101 174.739 176.094 -0.423 0.000 1.120 186 V CA -1.173 60.786 62.300 -0.568 0.000 0.980 186 V CB 1.924 33.633 31.823 -0.190 0.000 1.033 186 V HN 0.702 nan 8.190 nan 0.000 0.429 187 D N 2.213 122.544 120.400 -0.115 0.000 2.688 187 D HA 0.313 4.953 4.640 -0.001 0.000 0.228 187 D C 0.214 176.654 176.300 0.233 0.000 1.116 187 D CA -0.171 53.946 54.000 0.195 0.000 1.023 187 D CB -0.399 40.648 40.800 0.413 0.000 1.100 187 D HN 0.861 nan 8.370 nan 0.000 0.487 188 R N -0.806 119.762 120.500 0.113 0.000 2.604 188 R HA 0.283 4.623 4.340 -0.001 0.000 0.270 188 R C 0.121 176.444 176.300 0.038 0.000 1.052 188 R CA -0.888 55.275 56.100 0.105 0.000 0.902 188 R CB 0.741 31.105 30.300 0.107 0.000 1.233 188 R HN -0.200 nan 8.270 nan 0.000 0.455 189 Q N 1.180 120.992 119.800 0.021 0.000 2.594 189 Q HA -0.043 4.297 4.340 -0.001 0.000 0.219 189 Q C 0.180 176.182 176.000 0.004 0.000 0.980 189 Q CA 1.158 56.963 55.803 0.002 0.000 0.962 189 Q CB -0.353 28.381 28.738 -0.008 0.000 0.987 189 Q HN 0.788 nan 8.270 nan 0.000 0.553 190 T N -1.875 112.685 114.554 0.009 0.000 2.791 190 T HA 0.238 4.588 4.350 -0.001 0.000 0.323 190 T C 0.324 175.030 174.700 0.011 0.000 1.082 190 T CA -0.205 61.901 62.100 0.009 0.000 1.084 190 T CB 0.994 69.867 68.868 0.010 0.000 0.992 190 T HN 0.202 nan 8.240 nan 0.000 0.547 191 A N 3.033 125.861 122.820 0.013 0.000 2.415 191 A HA 0.447 4.766 4.320 -0.001 0.000 0.309 191 A C 0.590 178.192 177.584 0.031 0.000 1.356 191 A CA -0.883 51.165 52.037 0.017 0.000 0.998 191 A CB -0.337 18.671 19.000 0.014 0.000 1.145 191 A HN 0.837 nan 8.150 nan 0.000 0.545 192 Q N 1.270 121.097 119.800 0.045 0.000 2.306 192 Q HA 0.873 5.213 4.340 -0.001 0.000 0.269 192 Q C -0.633 175.428 176.000 0.102 0.000 1.053 192 Q CA -0.972 54.885 55.803 0.090 0.000 0.879 192 Q CB 2.043 30.868 28.738 0.145 0.000 1.344 192 Q HN 0.818 nan 8.270 nan 0.000 0.464 193 A N 0.217 123.135 122.820 0.163 0.000 2.520 193 A HA 0.720 5.039 4.320 -0.001 0.000 0.298 193 A C -0.986 176.760 177.584 0.270 0.000 1.051 193 A CA -0.412 51.714 52.037 0.148 0.000 0.690 193 A CB 1.563 20.616 19.000 0.087 0.000 1.281 193 A HN 0.919 nan 8.150 nan 0.000 0.402 194 A N 0.916 123.875 122.820 0.232 0.000 2.531 194 A HA 0.514 4.834 4.320 -0.001 0.000 0.236 194 A C 1.004 178.718 177.584 0.217 0.000 1.062 194 A CA 0.656 52.888 52.037 0.324 0.000 0.760 194 A CB -0.238 18.867 19.000 0.176 0.000 0.995 194 A HN 2.070 nan 8.150 nan 0.000 0.501 195 G N 0.531 109.456 108.800 0.209 0.000 2.653 195 G HA2 0.457 4.417 3.960 -0.001 0.000 0.265 195 G HA3 0.457 4.417 3.960 -0.001 0.000 0.265 195 G C 0.495 175.448 174.900 0.089 0.000 1.237 195 G CA 0.266 45.435 45.100 0.115 0.000 0.946 195 G HN 1.308 nan 8.290 nan 0.000 0.522 196 T N -1.333 113.256 114.554 0.057 0.000 2.930 196 T HA 0.296 4.646 4.350 -0.001 0.000 0.306 196 T C -0.156 174.563 174.700 0.032 0.000 1.045 196 T CA -0.361 61.764 62.100 0.040 0.000 1.134 196 T CB 1.483 70.369 68.868 0.029 0.000 0.961 196 T HN 0.416 nan 8.240 nan 0.000 0.545 197 D N 0.321 120.733 120.400 0.020 0.000 2.478 197 D HA 0.594 5.234 4.640 -0.001 0.000 0.263 197 D C -0.344 175.947 176.300 -0.015 0.000 1.153 197 D CA -0.321 53.678 54.000 -0.001 0.000 1.038 197 D CB 1.533 42.329 40.800 -0.008 0.000 1.120 197 D HN 0.723 nan 8.370 nan 0.000 0.564 198 T N -0.201 114.327 114.554 -0.042 0.000 2.900 198 T HA 0.401 4.751 4.350 -0.001 0.000 0.303 198 T C -0.661 173.961 174.700 -0.130 0.000 1.142 198 T CA -0.695 61.371 62.100 -0.056 0.000 1.007 198 T CB 1.555 70.406 68.868 -0.029 0.000 1.156 198 T HN 0.224 nan 8.240 nan 0.000 0.490 199 T N 1.973 116.387 114.554 -0.233 0.000 2.907 199 T HA 0.368 4.718 4.350 -0.001 0.000 0.298 199 T C 0.544 175.013 174.700 -0.384 0.000 1.017 199 T CA -0.284 61.557 62.100 -0.431 0.000 1.118 199 T CB 0.048 68.370 68.868 -0.910 0.000 0.948 199 T HN 0.381 nan 8.240 nan 0.000 0.531 200 I N 3.858 124.249 120.570 -0.298 0.000 2.243 200 I HA 0.055 4.225 4.170 -0.001 0.000 0.297 200 I C 1.766 177.797 176.117 -0.143 0.000 1.161 200 I CA -0.230 60.962 61.300 -0.180 0.000 1.298 200 I CB -0.004 37.912 38.000 -0.139 0.000 1.475 200 I HN 0.756 nan 8.210 nan 0.000 0.561 201 T N 4.427 118.950 114.554 -0.052 0.000 2.653 201 T HA -0.261 4.088 4.350 -0.001 0.000 0.268 201 T C 1.876 176.623 174.700 0.079 0.000 1.035 201 T CA 1.570 63.770 62.100 0.166 0.000 1.154 201 T CB -0.155 68.923 68.868 0.350 0.000 0.862 201 T HN 0.495 nan 8.240 nan 0.000 0.441 202 L N 1.975 123.160 121.223 -0.064 0.000 2.043 202 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 202 L C 1.879 178.754 176.870 0.007 0.000 1.075 202 L CA 1.838 56.615 54.840 -0.105 0.000 0.752 202 L CB -0.979 40.885 42.059 -0.325 0.000 0.891 202 L HN 0.133 nan 8.230 nan 0.000 0.432 203 N N -0.810 117.891 118.700 0.003 0.000 2.142 203 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 203 N C 1.906 177.486 175.510 0.117 0.000 1.023 203 N CA 1.589 54.677 53.050 0.063 0.000 0.852 203 N CB -0.598 37.896 38.487 0.011 0.000 0.998 203 N HN 0.269 nan 8.380 nan 0.000 0.424 204 V N 1.647 121.611 119.914 0.084 0.000 2.287 204 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 204 V C 2.350 178.562 176.094 0.196 0.000 1.053 204 V CA 1.349 63.747 62.300 0.163 0.000 1.027 204 V CB -0.656 31.292 31.823 0.209 0.000 0.646 204 V HN 0.250 nan 8.190 nan 0.000 0.447 205 L N -0.014 121.277 121.223 0.114 0.000 2.079 205 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 205 L C 2.713 179.649 176.870 0.110 0.000 1.081 205 L CA 1.609 56.469 54.840 0.032 0.000 0.752 205 L CB -0.788 41.296 42.059 0.042 0.000 0.896 205 L HN 0.382 nan 8.230 nan 0.000 0.433 206 A N -0.760 122.181 122.820 0.202 0.000 1.902 206 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 206 A C 1.992 179.696 177.584 0.201 0.000 1.181 206 A CA 1.552 53.741 52.037 0.253 0.000 0.623 206 A CB -1.010 18.122 19.000 0.220 0.000 0.818 206 A HN 0.626 nan 8.150 nan 0.000 0.443 207 W N 0.802 122.061 121.300 -0.069 0.000 2.358 207 W HA -0.146 4.513 4.660 -0.001 0.000 0.303 207 W C 1.769 178.083 176.519 -0.341 0.000 1.208 207 W CA 1.792 58.994 57.345 -0.238 0.000 1.274 207 W CB -0.461 28.912 29.460 -0.145 0.000 1.138 207 W HN 0.257 nan 8.180 nan 0.000 0.515 208 L N -0.817 120.251 121.223 -0.258 0.000 2.042 208 L HA -0.293 4.046 4.340 -0.001 0.000 0.210 208 L C 2.405 179.027 176.870 -0.414 0.000 1.076 208 L CA 1.700 56.174 54.840 -0.610 0.000 0.749 208 L CB -1.315 40.355 42.059 -0.648 0.000 0.893 208 L HN 0.011 nan 8.230 nan 0.000 0.432 209 Y N -0.171 120.026 120.300 -0.172 0.000 2.207 209 Y HA -0.302 4.248 4.550 -0.000 0.000 0.287 209 Y C 2.673 178.453 175.900 -0.199 0.000 1.156 209 Y CA 0.977 59.000 58.100 -0.128 0.000 1.182 209 Y CB -0.360 38.052 38.460 -0.080 0.000 0.979 209 Y HN 0.182 nan 8.280 nan 0.000 0.521 210 A N 0.163 122.879 122.820 -0.174 0.000 1.877 210 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 210 A C 2.427 179.747 177.584 -0.440 0.000 1.186 210 A CA 1.814 53.613 52.037 -0.397 0.000 0.620 210 A CB -1.321 17.172 19.000 -0.846 0.000 0.822 210 A HN 0.433 nan 8.150 nan 0.000 0.443 211 A N -0.571 121.924 122.820 -0.543 0.000 1.892 211 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 211 A C 2.257 179.748 177.584 -0.155 0.000 1.188 211 A CA 2.086 53.875 52.037 -0.413 0.000 0.631 211 A CB -1.054 17.646 19.000 -0.500 0.000 0.822 211 A HN 0.450 nan 8.150 nan 0.000 0.447 212 V N -0.077 119.796 119.914 -0.070 0.000 2.358 212 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 212 V C 2.382 178.446 176.094 -0.050 0.000 1.047 212 V CA 1.888 64.165 62.300 -0.038 0.000 1.035 212 V CB -0.623 31.201 31.823 0.002 0.000 0.658 212 V HN 0.571 nan 8.190 nan 0.000 0.452 213 I N 0.765 121.304 120.570 -0.051 0.000 2.454 213 I HA -0.234 3.936 4.170 -0.001 0.000 0.254 213 I C 2.250 178.330 176.117 -0.062 0.000 1.156 213 I CA 1.586 62.858 61.300 -0.046 0.000 1.433 213 I CB -0.338 37.633 38.000 -0.048 0.000 1.082 213 I HN 0.388 nan 8.210 nan 0.000 0.432 214 N N 0.488 119.129 118.700 -0.098 0.000 2.457 214 N HA -0.047 4.693 4.740 -0.001 0.000 0.180 214 N C 1.181 176.658 175.510 -0.055 0.000 1.050 214 N CA 1.249 54.249 53.050 -0.083 0.000 0.906 214 N CB 0.406 38.814 38.487 -0.132 0.000 0.968 214 N HN 0.348 nan 8.380 nan 0.000 0.445 215 G N -0.995 107.770 108.800 -0.058 0.000 2.192 215 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.193 215 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.193 215 G C -0.516 174.353 174.900 -0.052 0.000 0.999 215 G CA 0.046 45.117 45.100 -0.048 0.000 0.659 215 G HN 0.471 nan 8.290 nan 0.000 0.503 216 D N 0.609 120.977 120.400 -0.054 0.000 2.181 216 D HA 0.679 5.319 4.640 -0.001 0.000 0.248 216 D C 1.076 177.261 176.300 -0.192 0.000 1.020 216 D CA -0.392 53.585 54.000 -0.039 0.000 0.891 216 D CB 0.708 41.545 40.800 0.063 0.000 1.187 216 D HN 0.514 nan 8.370 nan 0.000 0.443 217 R N 3.015 123.288 120.500 -0.377 0.000 2.442 217 R HA 0.069 4.409 4.340 -0.001 0.000 0.312 217 R C 1.017 176.818 176.300 -0.831 0.000 0.869 217 R CA -0.598 54.986 56.100 -0.860 0.000 1.043 217 R CB -1.135 28.882 30.300 -0.471 0.000 1.433 217 R HN 0.493 nan 8.270 nan 0.000 0.634 218 W N 1.109 121.992 121.300 -0.695 0.000 2.402 218 W HA -0.078 4.582 4.660 -0.001 0.000 0.286 218 W C 0.704 176.999 176.519 -0.374 0.000 1.221 218 W CA 0.755 57.867 57.345 -0.388 0.000 1.257 218 W CB -0.725 28.633 29.460 -0.171 0.000 1.120 218 W HN 0.149 nan 8.180 nan 0.000 0.551 219 F N 1.047 120.437 119.950 -0.932 0.000 2.407 219 F HA 0.261 4.788 4.527 -0.001 0.000 0.299 219 F C 1.310 176.854 175.800 -0.427 0.000 1.097 219 F CA -0.579 56.811 58.000 -1.017 0.000 1.422 219 F CB -1.634 36.542 39.000 -1.373 0.000 1.067 219 F HN -0.336 nan 8.300 nan 0.000 0.539 220 L N 2.210 123.063 121.223 -0.616 0.000 2.483 220 L HA 0.059 4.399 4.340 -0.001 0.000 0.277 220 L C -0.069 176.728 176.870 -0.121 0.000 1.248 220 L CA 0.100 54.785 54.840 -0.257 0.000 0.825 220 L CB 0.083 41.950 42.059 -0.321 0.000 1.096 220 L HN 0.456 nan 8.230 nan 0.000 0.512 221 N N -0.506 118.163 118.700 -0.052 0.000 3.039 221 N HA 0.275 5.014 4.740 -0.001 0.000 0.257 221 N C -0.324 175.109 175.510 -0.128 0.000 1.497 221 N CA -1.076 51.964 53.050 -0.016 0.000 0.861 221 N CB 0.726 39.332 38.487 0.197 0.000 1.479 221 N HN 0.458 nan 8.380 nan 0.000 0.547 222 R N -0.952 119.334 120.500 -0.357 0.000 2.317 222 R HA 0.323 4.663 4.340 -0.001 0.000 0.208 222 R C -0.478 175.477 176.300 -0.575 0.000 0.914 222 R CA -0.081 55.731 56.100 -0.479 0.000 1.060 222 R CB -0.477 29.493 30.300 -0.550 0.000 1.015 222 R HN 0.278 nan 8.270 nan 0.000 0.498 223 F N 0.789 120.733 119.950 -0.010 0.000 2.352 223 F HA 0.422 4.949 4.527 -0.000 0.000 0.304 223 F C 0.953 176.751 175.800 -0.002 0.000 1.215 223 F CA -0.204 57.795 58.000 -0.002 0.000 1.121 223 F CB 0.865 39.868 39.000 0.005 0.000 1.329 223 F HN -0.194 nan 8.300 nan 0.000 0.528 224 T N -1.123 113.565 114.554 0.222 0.000 2.792 224 T HA 0.541 4.891 4.350 -0.001 0.000 0.303 224 T C -1.123 173.655 174.700 0.129 0.000 1.310 224 T CA -0.404 61.768 62.100 0.120 0.000 1.007 224 T CB 1.702 70.612 68.868 0.070 0.000 1.335 224 T HN 0.794 nan 8.240 nan 0.000 0.504 225 T N 0.601 115.212 114.554 0.094 0.000 2.816 225 T HA 0.714 5.064 4.350 -0.001 0.000 0.299 225 T C -0.814 173.939 174.700 0.089 0.000 1.230 225 T CA -0.241 61.921 62.100 0.104 0.000 1.007 225 T CB 1.455 70.409 68.868 0.143 0.000 1.289 225 T HN 0.954 nan 8.240 nan 0.000 0.508 226 T N 1.782 116.395 114.554 0.098 0.000 2.928 226 T HA 0.457 4.807 4.350 -0.001 0.000 0.284 226 T C 1.410 176.184 174.700 0.124 0.000 1.008 226 T CA -0.804 61.349 62.100 0.087 0.000 1.057 226 T CB 1.204 70.116 68.868 0.073 0.000 1.018 226 T HN 0.417 nan 8.240 nan 0.000 0.493 227 L N 2.068 123.357 121.223 0.109 0.000 1.997 227 L HA -0.129 4.210 4.340 -0.001 0.000 0.216 227 L C 2.323 179.303 176.870 0.184 0.000 1.074 227 L CA 2.120 57.048 54.840 0.147 0.000 0.763 227 L CB -1.397 40.724 42.059 0.103 0.000 0.890 227 L HN 0.901 nan 8.230 nan 0.000 0.434 228 N N -0.883 117.889 118.700 0.120 0.000 2.166 228 N HA -0.195 4.545 4.740 -0.001 0.000 0.186 228 N C 1.522 177.087 175.510 0.092 0.000 1.019 228 N CA 1.468 54.576 53.050 0.097 0.000 0.856 228 N CB -0.115 38.410 38.487 0.064 0.000 0.993 228 N HN 0.421 nan 8.380 nan 0.000 0.426 229 D N -0.779 119.683 120.400 0.102 0.000 2.144 229 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 229 D C 1.519 177.875 176.300 0.094 0.000 0.978 229 D CA 0.519 54.568 54.000 0.081 0.000 0.833 229 D CB -0.307 40.541 40.800 0.080 0.000 0.961 229 D HN 0.305 nan 8.370 nan 0.000 0.470 230 F N 2.165 122.132 119.950 0.028 0.000 2.134 230 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 230 F C 1.800 177.623 175.800 0.038 0.000 1.097 230 F CA 1.108 59.123 58.000 0.026 0.000 1.264 230 F CB -0.242 38.777 39.000 0.032 0.000 1.001 230 F HN -0.159 nan 8.300 nan 0.000 0.479 231 N N 0.835 119.539 118.700 0.007 0.000 2.364 231 N HA -0.135 4.605 4.740 -0.001 0.000 0.183 231 N C 1.918 177.354 175.510 -0.124 0.000 1.022 231 N CA 1.179 54.184 53.050 -0.075 0.000 0.883 231 N CB -0.417 38.120 38.487 0.084 0.000 0.965 231 N HN 0.388 nan 8.380 nan 0.000 0.438 232 L N -0.194 120.973 121.223 -0.094 0.000 2.156 232 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 232 L C 2.009 178.808 176.870 -0.118 0.000 1.095 232 L CA 0.523 55.318 54.840 -0.075 0.000 0.770 232 L CB -0.099 41.937 42.059 -0.039 0.000 0.914 232 L HN -0.042 nan 8.230 nan 0.000 0.439 233 V N -0.381 119.418 119.914 -0.191 0.000 2.488 233 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 233 V C 2.714 178.696 176.094 -0.187 0.000 1.046 233 V CA 1.390 63.595 62.300 -0.158 0.000 1.053 233 V CB -0.721 30.996 31.823 -0.177 0.000 0.679 233 V HN 0.417 nan 8.190 nan 0.000 0.458 234 A N -0.075 122.467 122.820 -0.462 0.000 1.917 234 A HA -0.290 4.030 4.320 -0.001 0.000 0.219 234 A C 2.265 179.826 177.584 -0.039 0.000 1.182 234 A CA 2.445 54.282 52.037 -0.333 0.000 0.633 234 A CB -0.534 18.232 19.000 -0.390 0.000 0.819 234 A HN 0.489 nan 8.150 nan 0.000 0.448 235 M N -0.799 118.765 119.600 -0.061 0.000 2.117 235 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 235 M C 1.990 178.270 176.300 -0.033 0.000 1.065 235 M CA 1.400 56.691 55.300 -0.016 0.000 1.114 235 M CB -0.278 32.304 32.600 -0.029 0.000 1.361 235 M HN 0.237 nan 8.290 nan 0.000 0.408 236 K N -0.265 120.079 120.400 -0.093 0.000 2.148 236 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 236 K C 0.994 177.421 176.600 -0.289 0.000 1.050 236 K CA 1.436 57.590 56.287 -0.222 0.000 0.942 236 K CB -0.345 31.951 32.500 -0.339 0.000 0.724 236 K HN 0.428 nan 8.250 nan 0.000 0.446 237 Y N 0.797 121.074 120.300 -0.038 0.000 2.583 237 Y HA 0.101 4.651 4.550 -0.000 0.000 0.294 237 Y C 0.263 176.263 175.900 0.166 0.000 1.170 237 Y CA -0.802 57.313 58.100 0.026 0.000 1.265 237 Y CB -0.381 38.034 38.460 -0.076 0.000 1.119 237 Y HN 0.140 nan 8.280 nan 0.000 0.522 238 N N 0.170 118.997 118.700 0.211 0.000 2.725 238 N HA -0.283 4.457 4.740 -0.001 0.000 0.251 238 N C -1.384 174.274 175.510 0.246 0.000 1.031 238 N CA 0.467 53.623 53.050 0.176 0.000 0.720 238 N CB -1.450 37.108 38.487 0.118 0.000 0.930 238 N HN 0.296 nan 8.380 nan 0.000 0.543 239 Y N 0.286 120.616 120.300 0.050 0.000 2.496 239 Y HA 0.436 4.986 4.550 -0.001 0.000 0.331 239 Y C 1.060 176.994 175.900 0.057 0.000 1.140 239 Y CA -0.930 57.203 58.100 0.054 0.000 1.166 239 Y CB 1.008 39.505 38.460 0.061 0.000 1.249 239 Y HN 0.089 nan 8.280 nan 0.000 0.479 240 E N 3.291 123.591 120.200 0.168 0.000 2.366 240 E HA 0.189 4.539 4.350 -0.001 0.000 0.266 240 E C -2.417 174.322 176.600 0.232 0.000 1.051 240 E CA -1.784 54.708 56.400 0.154 0.000 0.884 240 E CB 0.248 30.020 29.700 0.120 0.000 1.006 240 E HN 0.272 nan 8.360 nan 0.000 0.417 241 P HA -0.033 nan 4.420 nan 0.000 0.268 241 P C -0.842 176.643 177.300 0.310 0.000 1.205 241 P CA -0.134 63.092 63.100 0.210 0.000 0.771 241 P CB 0.403 32.186 31.700 0.138 0.000 0.858 242 L N 3.884 125.339 121.223 0.387 0.000 2.334 242 L HA 0.521 4.861 4.340 -0.001 0.000 0.277 242 L C 0.309 177.318 176.870 0.230 0.000 1.075 242 L CA 0.413 55.496 54.840 0.406 0.000 0.804 242 L CB 0.733 43.000 42.059 0.347 0.000 1.174 242 L HN 0.482 nan 8.230 nan 0.000 0.438 243 T N 0.609 115.227 114.554 0.108 0.000 2.927 243 T HA 0.320 4.670 4.350 -0.001 0.000 0.286 243 T C 0.497 175.176 174.700 -0.036 0.000 1.040 243 T CA -0.390 61.667 62.100 -0.072 0.000 1.010 243 T CB 1.307 69.981 68.868 -0.323 0.000 1.177 243 T HN 0.554 nan 8.240 nan 0.000 0.546 244 Q N 0.126 119.907 119.800 -0.033 0.000 2.167 244 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 244 Q C 1.440 177.438 176.000 -0.003 0.000 0.970 244 Q CA 1.881 57.683 55.803 -0.001 0.000 0.855 244 Q CB -0.711 28.029 28.738 0.002 0.000 0.911 244 Q HN 0.750 nan 8.270 nan 0.000 0.438 245 D N -0.929 119.436 120.400 -0.058 0.000 2.144 245 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 245 D C 1.521 177.864 176.300 0.073 0.000 0.984 245 D CA 1.354 55.340 54.000 -0.024 0.000 0.834 245 D CB -0.219 40.538 40.800 -0.072 0.000 0.955 245 D HN 0.575 nan 8.370 nan 0.000 0.465 246 H N -0.595 118.507 119.070 0.054 0.000 2.389 246 H HA -0.031 4.524 4.556 -0.001 0.000 0.299 246 H C 2.183 177.539 175.328 0.047 0.000 1.081 246 H CA 0.587 56.670 56.048 0.058 0.000 1.345 246 H CB 0.290 30.094 29.762 0.070 0.000 1.393 246 H HN -0.039 nan 8.280 nan 0.000 0.520 247 V N 1.157 121.163 119.914 0.153 0.000 2.343 247 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 247 V C 1.701 177.834 176.094 0.065 0.000 1.051 247 V CA 1.900 64.253 62.300 0.088 0.000 1.036 247 V CB -0.293 31.564 31.823 0.056 0.000 0.654 247 V HN 0.464 nan 8.190 nan 0.000 0.451 248 D N 0.046 120.482 120.400 0.060 0.000 2.117 248 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 248 D C 2.046 178.373 176.300 0.045 0.000 0.987 248 D CA 1.301 55.327 54.000 0.042 0.000 0.829 248 D CB -0.267 40.557 40.800 0.039 0.000 0.961 248 D HN 0.394 nan 8.370 nan 0.000 0.460 249 I N 0.510 121.126 120.570 0.076 0.000 2.264 249 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 249 I C 2.004 178.146 176.117 0.042 0.000 1.111 249 I CA 0.724 62.071 61.300 0.077 0.000 1.382 249 I CB -0.060 38.013 38.000 0.122 0.000 1.060 249 I HN -0.027 nan 8.210 nan 0.000 0.418 250 L N 0.347 121.593 121.223 0.037 0.000 2.610 250 L HA 0.007 4.347 4.340 -0.001 0.000 0.232 250 L C 2.388 179.185 176.870 -0.122 0.000 1.149 250 L CA 0.298 55.121 54.840 -0.029 0.000 0.872 250 L CB -0.891 41.199 42.059 0.052 0.000 0.992 250 L HN 0.288 nan 8.230 nan 0.000 0.447 251 G N 1.505 110.267 108.800 -0.063 0.000 2.545 251 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 251 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 251 G C -0.649 174.178 174.900 -0.122 0.000 1.218 251 G CA 0.739 45.793 45.100 -0.076 0.000 0.787 251 G HN 0.291 nan 8.290 nan 0.000 0.571 252 P HA -0.153 nan 4.420 nan 0.000 0.214 252 P C 2.207 179.399 177.300 -0.179 0.000 1.172 252 P CA 1.057 64.095 63.100 -0.103 0.000 0.925 252 P CB -0.252 31.408 31.700 -0.067 0.000 0.793 253 L N -1.075 119.992 121.223 -0.260 0.000 2.013 253 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 253 L C 2.640 179.140 176.870 -0.618 0.000 1.073 253 L CA 2.047 56.627 54.840 -0.433 0.000 0.753 253 L CB -1.237 40.461 42.059 -0.602 0.000 0.890 253 L HN 0.109 nan 8.230 nan 0.000 0.432 254 S N -0.662 114.623 115.700 -0.692 0.000 2.365 254 S HA -0.260 4.210 4.470 -0.001 0.000 0.225 254 S C 2.071 176.561 174.600 -0.183 0.000 1.039 254 S CA 1.465 59.394 58.200 -0.451 0.000 1.033 254 S CB -0.158 62.917 63.200 -0.209 0.000 0.887 254 S HN 0.478 nan 8.310 nan 0.000 0.447 255 A N 1.082 123.811 122.820 -0.152 0.000 1.841 255 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 255 A C 2.181 179.721 177.584 -0.073 0.000 1.199 255 A CA 2.082 54.068 52.037 -0.085 0.000 0.621 255 A CB -1.362 17.594 19.000 -0.073 0.000 0.835 255 A HN 0.719 nan 8.150 nan 0.000 0.445 256 Q N -0.754 118.991 119.800 -0.091 0.000 2.133 256 Q HA -0.238 4.102 4.340 -0.001 0.000 0.208 256 Q C 2.026 178.002 176.000 -0.041 0.000 0.991 256 Q CA 2.736 58.499 55.803 -0.065 0.000 0.867 256 Q CB -0.289 28.403 28.738 -0.076 0.000 0.911 256 Q HN 0.828 nan 8.270 nan 0.000 0.417 257 T N -4.928 109.607 114.554 -0.033 0.000 3.057 257 T HA 0.256 4.606 4.350 -0.001 0.000 0.254 257 T C 1.303 176.019 174.700 0.028 0.000 1.094 257 T CA 0.708 62.825 62.100 0.029 0.000 1.088 257 T CB 0.455 69.411 68.868 0.147 0.000 0.934 257 T HN 0.518 nan 8.240 nan 0.000 0.497 258 G N 1.461 110.268 108.800 0.012 0.000 2.159 258 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.256 258 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.256 258 G C -0.029 174.892 174.900 0.035 0.000 0.977 258 G CA 0.138 45.244 45.100 0.010 0.000 0.652 258 G HN 0.657 nan 8.290 nan 0.000 0.531 259 I N 1.580 122.210 120.570 0.100 0.000 2.330 259 I HA 0.594 4.764 4.170 -0.001 0.000 0.289 259 I C 0.971 177.188 176.117 0.167 0.000 1.001 259 I CA -0.542 60.833 61.300 0.125 0.000 1.193 259 I CB 1.600 39.687 38.000 0.145 0.000 1.345 259 I HN 0.284 nan 8.210 nan 0.000 0.461 260 A N 5.590 128.462 122.820 0.086 0.000 2.531 260 A HA 0.164 4.484 4.320 -0.001 0.000 0.236 260 A C 1.386 179.040 177.584 0.117 0.000 1.062 260 A CA -0.224 51.859 52.037 0.077 0.000 0.760 260 A CB 0.385 19.406 19.000 0.035 0.000 0.995 260 A HN 0.658 nan 8.150 nan 0.000 0.501 261 V N 2.885 122.870 119.914 0.119 0.000 2.252 261 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 261 V C 2.369 178.474 176.094 0.019 0.000 1.056 261 V CA 2.509 64.883 62.300 0.124 0.000 1.022 261 V CB -1.014 30.859 31.823 0.083 0.000 0.641 261 V HN 0.807 nan 8.190 nan 0.000 0.445 262 L N -0.307 120.916 121.223 0.001 0.000 2.362 262 L HA -0.133 4.207 4.340 -0.001 0.000 0.219 262 L C 2.162 179.020 176.870 -0.020 0.000 1.134 262 L CA 1.009 55.830 54.840 -0.032 0.000 0.807 262 L CB -0.750 41.310 42.059 0.001 0.000 0.927 262 L HN 0.343 nan 8.230 nan 0.000 0.447 263 D N -0.083 120.317 120.400 -0.000 0.000 2.149 263 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 263 D C 2.120 178.400 176.300 -0.034 0.000 0.972 263 D CA 1.112 55.112 54.000 -0.000 0.000 0.835 263 D CB 0.088 40.889 40.800 0.002 0.000 0.966 263 D HN 0.163 nan 8.370 nan 0.000 0.476 264 M N 0.096 119.653 119.600 -0.072 0.000 2.099 264 M HA -0.105 4.375 4.480 -0.001 0.000 0.262 264 M C 2.102 178.301 176.300 -0.169 0.000 1.067 264 M CA 1.141 56.341 55.300 -0.166 0.000 1.124 264 M CB -0.374 32.035 32.600 -0.319 0.000 1.353 264 M HN 0.024 nan 8.290 nan 0.000 0.410 265 C N -0.116 119.046 119.300 -0.230 0.000 2.410 265 C HA -0.121 4.338 4.460 -0.001 0.000 0.281 265 C C 2.839 177.789 174.990 -0.067 0.000 1.318 265 C CA 0.815 59.605 59.018 -0.380 0.000 1.776 265 C CB -1.985 25.313 27.740 -0.736 0.000 1.942 265 C HN 0.688 nan 8.230 nan 0.000 0.508 266 A N 0.644 123.457 122.820 -0.012 0.000 1.873 266 A HA 0.113 4.432 4.320 -0.001 0.000 0.215 266 A C 2.402 180.023 177.584 0.062 0.000 1.186 266 A CA 1.993 54.077 52.037 0.078 0.000 0.616 266 A CB -0.981 18.091 19.000 0.120 0.000 0.823 266 A HN 0.547 nan 8.150 nan 0.000 0.442 267 A N -0.331 122.501 122.820 0.019 0.000 1.858 267 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 267 A C 2.147 179.710 177.584 -0.035 0.000 1.190 267 A CA 1.829 53.873 52.037 0.012 0.000 0.617 267 A CB -0.768 18.248 19.000 0.028 0.000 0.827 267 A HN 0.815 nan 8.150 nan 0.000 0.443 268 L N 0.238 121.420 121.223 -0.069 0.000 2.042 268 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 268 L C 2.245 179.100 176.870 -0.026 0.000 1.076 268 L CA 2.739 57.538 54.840 -0.068 0.000 0.749 268 L CB -0.609 41.432 42.059 -0.030 0.000 0.893 268 L HN 0.485 nan 8.230 nan 0.000 0.432 269 K N -0.579 119.871 120.400 0.083 0.000 2.209 269 K HA -0.243 4.077 4.320 -0.001 0.000 0.204 269 K C 2.058 178.624 176.600 -0.056 0.000 1.048 269 K CA 1.577 57.887 56.287 0.038 0.000 0.940 269 K CB -0.066 32.519 32.500 0.141 0.000 0.729 269 K HN 0.638 nan 8.250 nan 0.000 0.451 270 E N 0.638 120.819 120.200 -0.032 0.000 2.046 270 E HA -0.137 4.213 4.350 -0.001 0.000 0.190 270 E C 2.102 178.670 176.600 -0.054 0.000 0.982 270 E CA 0.590 56.972 56.400 -0.030 0.000 0.800 270 E CB -0.017 29.692 29.700 0.014 0.000 0.756 270 E HN 0.279 nan 8.360 nan 0.000 0.449 271 L N 0.796 121.971 121.223 -0.080 0.000 2.013 271 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 271 L C 2.615 179.394 176.870 -0.153 0.000 1.073 271 L CA 1.096 55.883 54.840 -0.087 0.000 0.753 271 L CB -0.389 41.591 42.059 -0.132 0.000 0.890 271 L HN 0.302 nan 8.230 nan 0.000 0.432 272 L N -1.044 119.998 121.223 -0.302 0.000 2.201 272 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 272 L C 2.572 179.073 176.870 -0.615 0.000 1.105 272 L CA 1.068 55.520 54.840 -0.646 0.000 0.775 272 L CB -0.315 41.137 42.059 -1.012 0.000 0.913 272 L HN 0.400 nan 8.230 nan 0.000 0.440 273 Q N -0.485 119.167 119.800 -0.247 0.000 2.165 273 Q HA -0.040 4.299 4.340 -0.001 0.000 0.197 273 Q C 1.352 177.365 176.000 0.021 0.000 0.952 273 Q CA 1.022 56.812 55.803 -0.021 0.000 0.848 273 Q CB 0.062 28.806 28.738 0.011 0.000 0.931 273 Q HN 0.610 nan 8.270 nan 0.000 0.470 274 N N 0.063 118.768 118.700 0.009 0.000 2.336 274 N HA 0.140 4.880 4.740 -0.001 0.000 0.189 274 N C 0.348 175.900 175.510 0.070 0.000 1.113 274 N CA 0.087 53.168 53.050 0.050 0.000 0.858 274 N CB 0.761 39.291 38.487 0.071 0.000 0.970 274 N HN 0.176 nan 8.380 nan 0.000 0.471 275 G N 1.440 110.270 108.800 0.049 0.000 2.855 275 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.352 275 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.352 275 G C 0.289 175.281 174.900 0.154 0.000 1.415 275 G CA -0.438 44.708 45.100 0.077 0.000 0.871 275 G HN 0.109 nan 8.290 nan 0.000 0.543 276 M N 1.558 121.269 119.600 0.185 0.000 2.495 276 M HA 0.077 4.556 4.480 -0.001 0.000 0.237 276 M C 1.354 177.763 176.300 0.181 0.000 1.131 276 M CA 0.710 56.205 55.300 0.325 0.000 1.032 276 M CB -0.441 32.349 32.600 0.317 0.000 1.513 276 M HN 0.861 nan 8.290 nan 0.000 0.488 277 N N 1.153 119.915 118.700 0.103 0.000 2.666 277 N HA -0.198 4.541 4.740 -0.001 0.000 0.274 277 N C 0.496 175.978 175.510 -0.046 0.000 1.043 277 N CA 0.774 53.839 53.050 0.025 0.000 0.782 277 N CB -2.156 36.344 38.487 0.022 0.000 0.912 277 N HN 0.624 nan 8.380 nan 0.000 0.556 278 G N -0.466 108.323 108.800 -0.019 0.000 2.212 278 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.267 278 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.267 278 G C 0.313 175.152 174.900 -0.102 0.000 1.002 278 G CA 1.092 46.165 45.100 -0.045 0.000 0.729 278 G HN 0.863 nan 8.290 nan 0.000 0.517 279 R N -0.821 119.595 120.500 -0.140 0.000 2.797 279 R HA 0.787 5.127 4.340 -0.001 0.000 0.251 279 R C 0.281 176.582 176.300 0.001 0.000 1.107 279 R CA -0.006 55.933 56.100 -0.267 0.000 1.084 279 R CB 1.198 30.954 30.300 -0.907 0.000 1.205 279 R HN 0.380 nan 8.270 nan 0.000 0.515 280 T N -1.878 112.706 114.554 0.050 0.000 2.909 280 T HA 0.579 4.929 4.350 -0.001 0.000 0.299 280 T C -0.453 174.442 174.700 0.325 0.000 1.073 280 T CA -0.795 61.425 62.100 0.199 0.000 0.999 280 T CB 1.031 69.966 68.868 0.112 0.000 1.098 280 T HN 0.361 nan 8.240 nan 0.000 0.477 281 I N 4.163 124.863 120.570 0.216 0.000 2.382 281 I HA 0.338 4.507 4.170 -0.001 0.000 0.286 281 I C 0.877 176.916 176.117 -0.129 0.000 1.002 281 I CA -0.880 60.400 61.300 -0.032 0.000 1.135 281 I CB 1.222 38.924 38.000 -0.496 0.000 1.288 281 I HN 0.867 nan 8.210 nan 0.000 0.448 282 L N 4.940 126.098 121.223 -0.108 0.000 4.596 282 L HA -0.347 3.992 4.340 -0.001 0.000 0.380 282 L C 1.287 178.211 176.870 0.090 0.000 0.745 282 L CA 1.437 56.247 54.840 -0.050 0.000 2.543 282 L CB -1.183 40.800 42.059 -0.128 0.000 0.940 282 L HN 0.936 nan 8.230 nan 0.000 0.663 283 G N -1.822 107.065 108.800 0.145 0.000 4.362 283 G HA2 0.060 4.020 3.960 -0.001 0.000 0.220 283 G HA3 0.060 4.020 3.960 -0.001 0.000 0.220 283 G C -0.140 174.871 174.900 0.184 0.000 0.795 283 G CA 0.352 45.542 45.100 0.150 0.000 0.920 283 G HN 0.196 nan 8.290 nan 0.000 0.715 284 S N -0.142 115.721 115.700 0.271 0.000 2.687 284 S HA 0.637 5.107 4.470 -0.001 0.000 0.283 284 S C 1.087 175.842 174.600 0.259 0.000 1.170 284 S CA 0.602 58.977 58.200 0.292 0.000 1.008 284 S CB 1.601 65.072 63.200 0.453 0.000 1.026 284 S HN 0.690 nan 8.310 nan 0.000 0.541 285 T N 0.666 115.342 114.554 0.204 0.000 3.252 285 T HA 0.324 4.674 4.350 -0.001 0.000 0.286 285 T C 0.882 175.681 174.700 0.165 0.000 1.013 285 T CA -0.073 62.130 62.100 0.172 0.000 0.914 285 T CB -0.729 68.205 68.868 0.111 0.000 1.131 285 T HN 0.581 nan 8.240 nan 0.000 0.529 286 I N -1.873 118.811 120.570 0.189 0.000 3.650 286 I HA 0.578 4.748 4.170 -0.001 0.000 0.261 286 I C -0.465 175.731 176.117 0.133 0.000 1.154 286 I CA -0.631 60.743 61.300 0.123 0.000 1.418 286 I CB 0.574 38.603 38.000 0.050 0.000 1.539 286 I HN 0.049 nan 8.210 nan 0.000 0.449 287 L N 2.247 123.539 121.223 0.115 0.000 5.618 287 L HA 0.001 4.341 4.340 -0.001 0.000 0.298 287 L C -0.979 175.662 176.870 -0.381 0.000 1.254 287 L CA -0.206 54.692 54.840 0.096 0.000 0.771 287 L CB -0.231 41.952 42.059 0.206 0.000 1.508 287 L HN 0.367 nan 8.230 nan 0.000 0.427 288 E N 2.985 122.418 120.200 -1.279 0.000 2.290 288 E HA 0.272 4.622 4.350 -0.001 0.000 0.277 288 E C 0.372 176.575 176.600 -0.661 0.000 1.035 288 E CA 0.101 55.859 56.400 -1.071 0.000 0.873 288 E CB 0.775 29.528 29.700 -1.578 0.000 1.029 288 E HN 0.452 nan 8.360 nan 0.000 0.419 289 D N 3.339 123.524 120.400 -0.359 0.000 2.571 289 D HA 0.022 4.661 4.640 -0.001 0.000 0.239 289 D C -0.296 175.896 176.300 -0.181 0.000 1.267 289 D CA -0.080 53.784 54.000 -0.226 0.000 0.823 289 D CB 0.127 40.788 40.800 -0.233 0.000 1.056 289 D HN 0.528 nan 8.370 nan 0.000 0.494 290 E N 0.116 120.181 120.200 -0.225 0.000 2.569 290 E HA 0.162 4.511 4.350 -0.001 0.000 0.205 290 E C -0.720 175.637 176.600 -0.405 0.000 1.006 290 E CA -0.313 55.898 56.400 -0.315 0.000 0.985 290 E CB 0.369 29.829 29.700 -0.400 0.000 1.060 290 E HN 0.186 nan 8.360 nan 0.000 0.460 291 F N 1.377 121.280 119.950 -0.078 0.000 2.427 291 F HA 0.148 4.675 4.527 -0.001 0.000 0.348 291 F C 1.022 176.872 175.800 0.083 0.000 1.125 291 F CA -0.872 57.160 58.000 0.052 0.000 0.989 291 F CB 1.474 40.617 39.000 0.239 0.000 1.165 291 F HN -0.196 nan 8.300 nan 0.000 0.442 292 T N 0.532 115.231 114.554 0.243 0.000 2.788 292 T HA 0.298 4.648 4.350 -0.001 0.000 0.280 292 T C -2.022 172.829 174.700 0.253 0.000 0.984 292 T CA -1.796 60.427 62.100 0.204 0.000 0.972 292 T CB 1.512 70.489 68.868 0.182 0.000 1.039 292 T HN 0.223 nan 8.240 nan 0.000 0.530 293 P HA 0.002 nan 4.420 nan 0.000 0.216 293 P C 1.194 178.605 177.300 0.184 0.000 1.150 293 P CA 0.754 63.957 63.100 0.173 0.000 0.837 293 P CB -0.139 31.641 31.700 0.133 0.000 0.786 294 F N 0.651 120.661 119.950 0.099 0.000 2.171 294 F HA -0.183 4.344 4.527 -0.001 0.000 0.300 294 F C 1.586 177.458 175.800 0.119 0.000 1.090 294 F CA 1.523 59.581 58.000 0.096 0.000 1.293 294 F CB -0.382 38.672 39.000 0.089 0.000 1.013 294 F HN -0.159 nan 8.300 nan 0.000 0.486 295 D N 0.040 120.675 120.400 0.391 0.000 2.144 295 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 295 D C 2.518 178.966 176.300 0.247 0.000 0.978 295 D CA 1.454 55.647 54.000 0.322 0.000 0.833 295 D CB -0.542 40.486 40.800 0.380 0.000 0.961 295 D HN 0.249 nan 8.370 nan 0.000 0.470 296 V N 0.604 120.676 119.914 0.264 0.000 2.307 296 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 296 V C 2.662 178.804 176.094 0.079 0.000 1.045 296 V CA 0.916 63.356 62.300 0.233 0.000 1.024 296 V CB -0.424 31.495 31.823 0.161 0.000 0.651 296 V HN 0.045 nan 8.190 nan 0.000 0.449 297 V N 0.446 120.342 119.914 -0.030 0.000 2.287 297 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 297 V C 2.622 178.631 176.094 -0.142 0.000 1.053 297 V CA 2.552 64.789 62.300 -0.106 0.000 1.027 297 V CB -0.852 30.867 31.823 -0.175 0.000 0.646 297 V HN 0.561 nan 8.190 nan 0.000 0.447 298 R N -0.019 120.321 120.500 -0.266 0.000 2.119 298 R HA -0.286 4.053 4.340 -0.001 0.000 0.246 298 R C 2.289 178.550 176.300 -0.065 0.000 1.146 298 R CA 2.510 58.478 56.100 -0.220 0.000 0.962 298 R CB -0.255 29.898 30.300 -0.246 0.000 0.863 298 R HN 0.633 nan 8.270 nan 0.000 0.442 299 Q N -1.142 118.664 119.800 0.009 0.000 2.402 299 Q HA 0.020 4.360 4.340 -0.001 0.000 0.206 299 Q C 0.317 176.376 176.000 0.098 0.000 0.919 299 Q CA 0.627 56.466 55.803 0.060 0.000 0.923 299 Q CB 0.581 29.370 28.738 0.085 0.000 1.048 299 Q HN 0.457 nan 8.270 nan 0.000 0.515 300 C N 1.004 120.354 119.300 0.082 0.000 2.863 300 C HA 0.213 4.673 4.460 -0.001 0.000 0.284 300 C C 1.680 176.675 174.990 0.008 0.000 1.426 300 C CA -0.111 58.937 59.018 0.050 0.000 1.782 300 C CB -0.638 27.118 27.740 0.028 0.000 2.554 300 C HN 0.485 nan 8.230 nan 0.000 0.566 301 S N 0.316 116.014 115.700 -0.003 0.000 2.559 301 S HA 0.104 4.573 4.470 -0.001 0.000 0.250 301 S C 0.871 175.465 174.600 -0.009 0.000 0.977 301 S CA 0.980 59.170 58.200 -0.017 0.000 0.958 301 S CB -0.038 63.149 63.200 -0.022 0.000 0.751 301 S HN 0.759 nan 8.310 nan 0.000 0.534 302 G N -0.396 108.402 108.800 -0.003 0.000 3.022 302 G HA2 0.573 4.533 3.960 -0.001 0.000 0.284 302 G HA3 0.573 4.533 3.960 -0.001 0.000 0.284 302 G C -0.599 174.298 174.900 -0.005 0.000 1.375 302 G CA -0.425 44.673 45.100 -0.003 0.000 0.902 302 G HN 0.189 nan 8.290 nan 0.000 0.538 303 V N 0.000 119.911 119.914 -0.005 0.000 2.409 303 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 303 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 303 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556