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 1q16_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGHFFGML TPHWMXEAWL PIEVKQKMAM FAGGASGVLC DATA SEQUENCE LIGGVLLLKR RLFSPRVRAT TTGADILILS LLVIQCALGL LTIPFSAQHM DATA SEQUENCE DGSEMMKLVG WAQSVVTFHG GASQHLDGVA FIFRLHLVLG MTLFLLFPFS DATA SEQUENCE RLIHIWSVPV EYLTRKYQLV RARH 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.133 176.000 0.222 0.000 1.003 2 Q CA 0.000 55.917 55.803 0.190 0.000 1.022 2 Q CB 0.000 28.828 28.738 0.150 0.000 1.108 3 F N 1.526 121.545 119.950 0.115 0.000 2.084 3 F HA 0.053 4.580 4.527 -0.000 0.000 0.296 3 F C 1.391 177.281 175.800 0.151 0.000 1.111 3 F CA 1.962 60.026 58.000 0.107 0.000 1.224 3 F CB -0.120 38.916 39.000 0.060 0.000 0.991 3 F HN 0.146 nan 8.300 nan 0.000 0.471 4 L N 0.494 121.878 121.223 0.268 0.000 2.131 4 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 4 L C 2.217 179.260 176.870 0.289 0.000 1.092 4 L CA 1.528 56.512 54.840 0.240 0.000 0.759 4 L CB -0.997 41.329 42.059 0.446 0.000 0.903 4 L HN 0.305 nan 8.230 nan 0.000 0.435 5 N N 0.597 119.473 118.700 0.293 0.000 2.084 5 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 5 N C 1.899 177.598 175.510 0.316 0.000 1.030 5 N CA 1.669 54.950 53.050 0.385 0.000 0.849 5 N CB -0.066 38.600 38.487 0.297 0.000 1.012 5 N HN 0.185 nan 8.380 nan 0.000 0.423 6 M N -1.169 118.520 119.600 0.148 0.000 2.254 6 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 6 M C 1.650 177.952 176.300 0.004 0.000 1.066 6 M CA 0.847 56.206 55.300 0.099 0.000 1.123 6 M CB -0.315 32.315 32.600 0.050 0.000 1.388 6 M HN 0.180 nan 8.290 nan 0.000 0.425 7 F N 1.004 120.776 119.950 -0.297 0.000 2.031 7 F HA -0.183 4.344 4.527 -0.000 0.000 0.295 7 F C 1.808 177.423 175.800 -0.308 0.000 1.133 7 F CA 1.657 59.406 58.000 -0.418 0.000 1.188 7 F CB -0.729 37.811 39.000 -0.767 0.000 0.974 7 F HN -0.067 nan 8.300 nan 0.000 0.473 8 F N -1.013 118.598 119.950 -0.566 0.000 2.216 8 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 8 F C 1.614 176.889 175.800 -0.875 0.000 1.085 8 F CA 1.110 58.567 58.000 -0.904 0.000 1.326 8 F CB -0.397 37.952 39.000 -1.084 0.000 1.027 8 F HN -0.036 nan 8.300 nan 0.000 0.497 9 F N -1.769 118.281 119.950 0.166 0.000 2.706 9 F HA 0.137 4.664 4.527 -0.000 0.000 0.308 9 F C 1.248 177.256 175.800 0.347 0.000 1.095 9 F CA -0.098 58.079 58.000 0.296 0.000 1.244 9 F CB -0.044 39.041 39.000 0.141 0.000 1.063 9 F HN -0.142 nan 8.300 nan 0.000 0.582 10 D N -0.773 119.779 120.400 0.255 0.000 2.461 10 D HA 0.265 4.905 4.640 -0.000 0.000 0.266 10 D C 2.096 178.512 176.300 0.192 0.000 1.085 10 D CA 0.648 54.786 54.000 0.231 0.000 0.887 10 D CB 0.765 41.685 40.800 0.200 0.000 1.309 10 D HN 0.184 nan 8.370 nan 0.000 0.498 11 I N -0.296 120.295 120.570 0.035 0.000 2.900 11 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 11 I C 2.132 178.207 176.117 -0.071 0.000 1.102 11 I CA 0.034 61.352 61.300 0.029 0.000 1.457 11 I CB -0.065 37.936 38.000 0.001 0.000 1.285 11 I HN -0.156 nan 8.210 nan 0.000 0.459 12 Y N 3.793 123.749 120.300 -0.573 0.000 2.139 12 Y HA -0.184 4.366 4.550 -0.000 0.000 0.282 12 Y C -0.625 175.129 175.900 -0.243 0.000 1.179 12 Y CA 1.848 59.629 58.100 -0.532 0.000 1.161 12 Y CB -1.709 36.265 38.460 -0.810 0.000 0.970 12 Y HN 0.123 nan 8.280 nan 0.000 0.511 13 P HA -0.216 nan 4.420 nan 0.000 0.218 13 P C 0.940 177.899 177.300 -0.567 0.000 1.148 13 P CA 1.895 64.713 63.100 -0.471 0.000 0.822 13 P CB -0.360 31.052 31.700 -0.479 0.000 0.784 14 Y N -0.646 119.550 120.300 -0.173 0.000 2.420 14 Y HA 0.071 4.621 4.550 -0.000 0.000 0.292 14 Y C 2.663 178.530 175.900 -0.055 0.000 1.119 14 Y CA 0.350 58.388 58.100 -0.103 0.000 1.229 14 Y CB -0.951 37.486 38.460 -0.039 0.000 1.026 14 Y HN -0.169 nan 8.280 nan 0.000 0.554 15 I N -0.571 120.017 120.570 0.032 0.000 2.202 15 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 15 I C 2.553 178.663 176.117 -0.012 0.000 1.091 15 I CA 1.202 62.531 61.300 0.048 0.000 1.368 15 I CB -0.569 37.477 38.000 0.077 0.000 1.058 15 I HN 0.163 nan 8.210 nan 0.000 0.410 16 A N 0.954 123.636 122.820 -0.230 0.000 1.902 16 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 16 A C 2.418 180.006 177.584 0.007 0.000 1.181 16 A CA 1.991 53.918 52.037 -0.184 0.000 0.623 16 A CB -1.437 17.292 19.000 -0.451 0.000 0.818 16 A HN 0.471 nan 8.150 nan 0.000 0.443 17 G N -0.721 108.041 108.800 -0.062 0.000 2.408 17 G HA2 0.048 4.008 3.960 -0.000 0.000 0.217 17 G HA3 0.048 4.008 3.960 -0.000 0.000 0.217 17 G C 1.721 176.760 174.900 0.231 0.000 1.150 17 G CA 1.376 46.507 45.100 0.053 0.000 0.776 17 G HN 0.778 nan 8.290 nan 0.000 0.542 18 A N 0.196 123.134 122.820 0.197 0.000 1.873 18 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 18 A C 2.597 180.317 177.584 0.226 0.000 1.186 18 A CA 1.760 53.926 52.037 0.216 0.000 0.616 18 A CB -0.648 18.465 19.000 0.189 0.000 0.823 18 A HN 0.237 nan 8.150 nan 0.000 0.442 19 V N -0.885 119.170 119.914 0.236 0.000 2.343 19 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 19 V C 2.294 178.553 176.094 0.276 0.000 1.051 19 V CA 2.133 64.599 62.300 0.277 0.000 1.036 19 V CB -1.030 30.988 31.823 0.324 0.000 0.654 19 V HN 0.643 nan 8.190 nan 0.000 0.451 20 F N 0.533 120.579 119.950 0.161 0.000 2.069 20 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 20 F C 2.005 177.939 175.800 0.223 0.000 1.113 20 F CA 1.836 59.936 58.000 0.166 0.000 1.214 20 F CB -0.380 38.718 39.000 0.163 0.000 0.978 20 F HN 0.030 nan 8.300 nan 0.000 0.474 21 L N -0.637 120.619 121.223 0.054 0.000 2.023 21 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 21 L C 2.441 179.371 176.870 0.099 0.000 1.073 21 L CA 1.094 55.927 54.840 -0.012 0.000 0.745 21 L CB -0.746 41.416 42.059 0.171 0.000 0.900 21 L HN 0.195 nan 8.230 nan 0.000 0.435 22 I N 0.391 121.063 120.570 0.171 0.000 2.394 22 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 22 I C 2.220 178.438 176.117 0.168 0.000 1.136 22 I CA 1.208 62.623 61.300 0.191 0.000 1.425 22 I CB -0.552 37.535 38.000 0.144 0.000 1.079 22 I HN 0.107 nan 8.210 nan 0.000 0.425 23 G N -1.002 107.880 108.800 0.135 0.000 2.408 23 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 23 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 23 G C 1.707 176.670 174.900 0.104 0.000 1.150 23 G CA 0.839 45.990 45.100 0.085 0.000 0.776 23 G HN 0.432 nan 8.290 nan 0.000 0.542 24 S N -0.522 115.234 115.700 0.094 0.000 2.368 24 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 24 S C 1.838 176.588 174.600 0.250 0.000 1.029 24 S CA 1.053 59.362 58.200 0.182 0.000 0.988 24 S CB -0.295 62.907 63.200 0.004 0.000 0.838 24 S HN 0.605 nan 8.310 nan 0.000 0.462 25 W N 2.446 123.712 121.300 -0.058 0.000 2.355 25 W HA 0.013 4.673 4.660 -0.000 0.000 0.309 25 W C 1.707 178.278 176.519 0.085 0.000 1.206 25 W CA 0.843 58.152 57.345 -0.060 0.000 1.284 25 W CB -1.062 28.356 29.460 -0.070 0.000 1.145 25 W HN 0.234 nan 8.180 nan 0.000 0.502 26 L N 0.257 121.656 121.223 0.293 0.000 2.083 26 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 26 L C 2.792 179.885 176.870 0.372 0.000 1.083 26 L CA 1.855 56.855 54.840 0.268 0.000 0.752 26 L CB -0.804 41.367 42.059 0.187 0.000 0.899 26 L HN -0.083 nan 8.230 nan 0.000 0.433 27 R N -1.108 119.615 120.500 0.373 0.000 2.115 27 R HA -0.209 4.131 4.340 -0.000 0.000 0.226 27 R C 2.361 178.930 176.300 0.449 0.000 1.100 27 R CA 1.171 57.523 56.100 0.420 0.000 0.980 27 R CB -0.253 30.297 30.300 0.416 0.000 0.875 27 R HN 0.276 nan 8.270 nan 0.000 0.445 28 Y N 0.900 121.345 120.300 0.241 0.000 2.200 28 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 28 Y C 1.408 177.218 175.900 -0.150 0.000 1.137 28 Y CA 1.908 59.878 58.100 -0.217 0.000 1.163 28 Y CB 0.138 38.275 38.460 -0.538 0.000 0.988 28 Y HN 0.121 nan 8.280 nan 0.000 0.518 29 D N -1.574 118.870 120.400 0.072 0.000 2.194 29 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 29 D C 0.833 176.830 176.300 -0.506 0.000 0.964 29 D CA 1.367 55.225 54.000 -0.237 0.000 0.846 29 D CB -0.105 40.509 40.800 -0.309 0.000 0.962 29 D HN 0.431 nan 8.370 nan 0.000 0.490 30 Y N -1.238 119.099 120.300 0.062 0.000 2.481 30 Y HA 0.441 4.991 4.550 -0.000 0.000 0.247 30 Y C 1.527 177.472 175.900 0.074 0.000 1.151 30 Y CA -0.244 57.887 58.100 0.053 0.000 1.238 30 Y CB 1.339 39.832 38.460 0.055 0.000 1.179 30 Y HN -0.093 nan 8.280 nan 0.000 0.524 31 G N -0.615 108.292 108.800 0.179 0.000 4.867 31 G HA2 0.056 4.016 3.960 -0.000 0.000 0.258 31 G HA3 0.056 4.016 3.960 -0.000 0.000 0.258 31 G C 0.742 175.746 174.900 0.173 0.000 0.999 31 G CA -0.172 45.048 45.100 0.200 0.000 0.797 31 G HN -0.080 nan 8.290 nan 0.000 0.505 32 Q N -0.101 119.714 119.800 0.026 0.000 2.152 32 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 32 Q C 1.607 177.682 176.000 0.126 0.000 0.985 32 Q CA 1.276 57.048 55.803 -0.051 0.000 0.863 32 Q CB -0.164 28.463 28.738 -0.184 0.000 0.904 32 Q HN 0.771 nan 8.270 nan 0.000 0.422 33 Y N 1.148 121.465 120.300 0.029 0.000 2.421 33 Y HA -0.179 4.371 4.550 -0.000 0.000 0.292 33 Y C 2.192 178.139 175.900 0.079 0.000 1.136 33 Y CA 1.538 59.664 58.100 0.044 0.000 1.255 33 Y CB 0.289 38.768 38.460 0.030 0.000 0.991 33 Y HN 0.239 nan 8.280 nan 0.000 0.552 34 T N -3.237 111.377 114.554 0.100 0.000 3.107 34 T HA -0.089 4.261 4.350 -0.000 0.000 0.249 34 T C 0.387 175.131 174.700 0.073 0.000 1.096 34 T CA -0.375 61.744 62.100 0.032 0.000 1.012 34 T CB -0.391 68.538 68.868 0.102 0.000 0.977 34 T HN 0.362 nan 8.240 nan 0.000 0.527 35 W N 5.081 126.345 121.300 -0.060 0.000 2.226 35 W HA 0.412 5.072 4.660 -0.000 0.000 0.379 35 W C -0.391 176.106 176.519 -0.037 0.000 0.923 35 W CA -0.827 56.505 57.345 -0.021 0.000 1.524 35 W CB 0.089 29.541 29.460 -0.014 0.000 1.552 35 W HN 0.279 nan 8.180 nan 0.000 0.337 36 R N 2.696 123.204 120.500 0.013 0.000 2.764 36 R HA 0.583 4.923 4.340 -0.000 0.000 0.270 36 R C -0.130 176.112 176.300 -0.098 0.000 1.014 36 R CA -0.182 55.914 56.100 -0.006 0.000 0.904 36 R CB 0.569 30.828 30.300 -0.070 0.000 1.236 36 R HN 0.148 nan 8.270 nan 0.000 0.466 37 A N 0.998 123.763 122.820 -0.092 0.000 2.066 37 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 37 A C 1.132 178.558 177.584 -0.263 0.000 1.157 37 A CA 1.363 53.258 52.037 -0.235 0.000 0.670 37 A CB -0.726 18.179 19.000 -0.159 0.000 0.804 37 A HN 1.847 nan 8.150 nan 0.000 0.453 38 A N -0.558 122.159 122.820 -0.172 0.000 2.800 38 A HA -0.099 4.221 4.320 -0.000 0.000 0.292 38 A C 0.711 178.213 177.584 -0.137 0.000 1.474 38 A CA 0.871 52.817 52.037 -0.152 0.000 0.744 38 A CB -2.532 16.369 19.000 -0.166 0.000 1.044 38 A HN 1.668 nan 8.150 nan 0.000 0.489 39 S N -0.051 115.580 115.700 -0.115 0.000 2.558 39 S HA 0.402 4.872 4.470 -0.000 0.000 0.288 39 S C 1.329 175.883 174.600 -0.076 0.000 1.318 39 S CA 0.743 58.889 58.200 -0.091 0.000 1.056 39 S CB 0.344 63.502 63.200 -0.070 0.000 0.853 39 S HN 1.924 nan 8.310 nan 0.000 0.505 40 S N 3.108 118.768 115.700 -0.068 0.000 2.780 40 S HA 0.180 4.650 4.470 -0.000 0.000 0.248 40 S C 1.257 175.832 174.600 -0.042 0.000 1.036 40 S CA -0.213 57.953 58.200 -0.057 0.000 1.061 40 S CB -0.022 63.139 63.200 -0.065 0.000 1.037 40 S HN 0.802 nan 8.310 nan 0.000 0.584 41 Q N 1.439 121.217 119.800 -0.038 0.000 2.061 41 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 41 Q C 2.063 178.051 176.000 -0.020 0.000 0.984 41 Q CA 1.913 57.700 55.803 -0.026 0.000 0.846 41 Q CB -0.285 28.439 28.738 -0.023 0.000 0.902 41 Q HN 0.760 nan 8.270 nan 0.000 0.421 42 M N 0.075 119.661 119.600 -0.022 0.000 2.149 42 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 42 M C 1.707 177.999 176.300 -0.015 0.000 1.064 42 M CA 1.417 56.707 55.300 -0.017 0.000 1.102 42 M CB -0.011 32.579 32.600 -0.017 0.000 1.369 42 M HN 0.288 nan 8.290 nan 0.000 0.408 43 L N -0.480 120.732 121.223 -0.018 0.000 2.201 43 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 43 L C 0.141 177.004 176.870 -0.012 0.000 1.105 43 L CA 0.672 55.502 54.840 -0.016 0.000 0.775 43 L CB -0.357 41.689 42.059 -0.021 0.000 0.913 43 L HN 0.362 nan 8.230 nan 0.000 0.440 44 D N -1.411 118.981 120.400 -0.012 0.000 2.362 44 D HA 0.125 4.765 4.640 -0.000 0.000 0.232 44 D C 0.652 176.948 176.300 -0.006 0.000 1.329 44 D CA -0.277 53.719 54.000 -0.007 0.000 0.944 44 D CB 0.676 41.472 40.800 -0.006 0.000 1.471 44 D HN -0.168 nan 8.370 nan 0.000 0.533 45 R N 1.064 121.562 120.500 -0.003 0.000 2.189 45 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 45 R C 0.752 177.054 176.300 0.004 0.000 1.074 45 R CA 0.208 56.308 56.100 -0.001 0.000 0.991 45 R CB 0.190 30.490 30.300 -0.000 0.000 0.883 45 R HN 0.071 nan 8.270 nan 0.000 0.457 46 K N 0.840 121.243 120.400 0.005 0.000 2.466 46 K HA -0.066 4.254 4.320 -0.000 0.000 0.278 46 K C 0.873 177.481 176.600 0.012 0.000 1.048 46 K CA 1.080 57.373 56.287 0.009 0.000 1.088 46 K CB 0.543 33.049 32.500 0.010 0.000 0.884 46 K HN 0.464 nan 8.250 nan 0.000 0.478 47 G N 4.008 112.817 108.800 0.015 0.000 2.189 47 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 47 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 47 G C 1.025 175.938 174.900 0.022 0.000 0.975 47 G CA 0.500 45.612 45.100 0.019 0.000 0.644 47 G HN 0.528 nan 8.290 nan 0.000 0.537 48 M N 0.510 120.120 119.600 0.017 0.000 2.175 48 M HA 0.006 4.486 4.480 -0.000 0.000 0.264 48 M C 2.216 178.537 176.300 0.036 0.000 1.063 48 M CA 1.598 56.910 55.300 0.021 0.000 1.119 48 M CB -1.165 31.441 32.600 0.010 0.000 1.377 48 M HN 0.461 nan 8.290 nan 0.000 0.415 49 N N 0.965 119.683 118.700 0.031 0.000 2.043 49 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 49 N C 1.759 177.298 175.510 0.049 0.000 1.037 49 N CA 1.187 54.258 53.050 0.036 0.000 0.851 49 N CB -0.191 38.312 38.487 0.027 0.000 1.027 49 N HN 0.264 nan 8.380 nan 0.000 0.422 50 L N 1.161 122.412 121.223 0.045 0.000 2.005 50 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 50 L C 2.361 179.273 176.870 0.070 0.000 1.072 50 L CA 1.934 56.805 54.840 0.052 0.000 0.744 50 L CB -1.499 40.584 42.059 0.041 0.000 0.895 50 L HN 0.157 nan 8.230 nan 0.000 0.433 51 A N -0.727 122.132 122.820 0.065 0.000 1.865 51 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 51 A C 2.540 180.202 177.584 0.129 0.000 1.191 51 A CA 2.296 54.379 52.037 0.077 0.000 0.623 51 A CB -1.112 17.911 19.000 0.040 0.000 0.826 51 A HN 0.555 nan 8.150 nan 0.000 0.444 52 S N -0.481 115.300 115.700 0.135 0.000 2.383 52 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 52 S C 1.840 176.636 174.600 0.327 0.000 1.026 52 S CA 1.703 60.054 58.200 0.252 0.000 0.981 52 S CB -0.595 62.724 63.200 0.199 0.000 0.818 52 S HN 0.712 nan 8.310 nan 0.000 0.472 53 N N 0.636 119.450 118.700 0.190 0.000 2.142 53 N HA 0.079 4.819 4.740 -0.000 0.000 0.186 53 N C 1.738 177.336 175.510 0.146 0.000 1.023 53 N CA 1.261 54.404 53.050 0.156 0.000 0.852 53 N CB -0.200 38.342 38.487 0.092 0.000 0.998 53 N HN 0.293 nan 8.380 nan 0.000 0.424 54 L N -0.312 120.990 121.223 0.131 0.000 1.989 54 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 54 L C 2.085 179.015 176.870 0.101 0.000 1.071 54 L CA 1.239 56.140 54.840 0.101 0.000 0.749 54 L CB -0.475 41.641 42.059 0.096 0.000 0.890 54 L HN 0.224 nan 8.230 nan 0.000 0.431 55 F N 0.282 120.237 119.950 0.008 0.000 2.069 55 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 55 F C 2.491 178.232 175.800 -0.098 0.000 1.113 55 F CA 2.005 59.966 58.000 -0.065 0.000 1.214 55 F CB -0.263 38.662 39.000 -0.126 0.000 0.978 55 F HN 0.067 nan 8.300 nan 0.000 0.474 56 H N -0.144 118.925 119.070 -0.001 0.000 2.357 56 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 56 H C 2.312 177.558 175.328 -0.136 0.000 1.082 56 H CA 2.191 58.173 56.048 -0.111 0.000 1.342 56 H CB -0.235 29.569 29.762 0.070 0.000 1.389 56 H HN 0.281 nan 8.280 nan 0.000 0.511 57 I N -0.123 120.480 120.570 0.055 0.000 2.286 57 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 57 I C 2.645 178.740 176.117 -0.036 0.000 1.115 57 I CA 1.175 62.487 61.300 0.020 0.000 1.392 57 I CB -0.430 37.593 38.000 0.039 0.000 1.065 57 I HN 0.372 nan 8.210 nan 0.000 0.418 58 G N 0.981 109.729 108.800 -0.086 0.000 2.414 58 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 58 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 58 G C 1.729 176.524 174.900 -0.176 0.000 1.188 58 G CA 0.515 45.549 45.100 -0.111 0.000 0.783 58 G HN 0.350 nan 8.290 nan 0.000 0.537 59 I N 0.274 120.630 120.570 -0.357 0.000 2.493 59 I HA 0.006 4.176 4.170 -0.000 0.000 0.254 59 I C 2.457 178.471 176.117 -0.171 0.000 1.160 59 I CA 0.513 61.596 61.300 -0.361 0.000 1.445 59 I CB 0.093 37.681 38.000 -0.686 0.000 1.086 59 I HN 0.118 nan 8.210 nan 0.000 0.433 60 L N -0.285 120.869 121.223 -0.115 0.000 2.156 60 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 60 L C 2.512 179.424 176.870 0.070 0.000 1.095 60 L CA 1.164 55.996 54.840 -0.012 0.000 0.770 60 L CB -1.048 41.001 42.059 -0.017 0.000 0.914 60 L HN 0.327 nan 8.230 nan 0.000 0.439 61 G N 0.369 109.187 108.800 0.029 0.000 2.402 61 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 61 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 61 G C 1.584 176.526 174.900 0.070 0.000 1.162 61 G CA 0.510 45.646 45.100 0.060 0.000 0.777 61 G HN 0.250 nan 8.290 nan 0.000 0.539 62 I N -0.305 120.271 120.570 0.011 0.000 2.226 62 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 62 I C 2.420 178.499 176.117 -0.063 0.000 1.100 62 I CA 1.018 62.288 61.300 -0.049 0.000 1.374 62 I CB -0.281 37.611 38.000 -0.181 0.000 1.057 62 I HN 0.210 nan 8.210 nan 0.000 0.413 63 F N 1.467 121.329 119.950 -0.147 0.000 2.095 63 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 63 F C 2.364 178.171 175.800 0.012 0.000 1.104 63 F CA 1.763 59.707 58.000 -0.094 0.000 1.232 63 F CB -0.368 38.559 39.000 -0.121 0.000 0.987 63 F HN -0.237 nan 8.300 nan 0.000 0.475 64 V N 0.688 120.657 119.914 0.090 0.000 2.287 64 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 64 V C 2.766 178.932 176.094 0.121 0.000 1.053 64 V CA 1.999 64.334 62.300 0.058 0.000 1.027 64 V CB -1.734 30.226 31.823 0.228 0.000 0.646 64 V HN 0.581 nan 8.190 nan 0.000 0.447 65 G N -1.240 107.658 108.800 0.162 0.000 2.421 65 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 65 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 65 G C 1.363 176.379 174.900 0.194 0.000 1.171 65 G CA 1.105 46.331 45.100 0.210 0.000 0.775 65 G HN 0.576 nan 8.290 nan 0.000 0.543 66 H N -0.781 118.266 119.070 -0.038 0.000 2.353 66 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 66 H C 2.027 177.243 175.328 -0.186 0.000 1.090 66 H CA 1.065 57.067 56.048 -0.077 0.000 1.327 66 H CB -0.578 29.151 29.762 -0.055 0.000 1.383 66 H HN 0.362 nan 8.280 nan 0.000 0.508 67 F N 0.118 119.831 119.950 -0.394 0.000 2.069 67 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 67 F C 1.719 177.228 175.800 -0.484 0.000 1.113 67 F CA 1.438 59.057 58.000 -0.635 0.000 1.214 67 F CB -0.408 37.905 39.000 -1.144 0.000 0.978 67 F HN 0.035 nan 8.300 nan 0.000 0.474 68 F N 0.289 120.260 119.950 0.036 0.000 2.456 68 F HA 0.147 4.674 4.527 -0.000 0.000 0.298 68 F C 2.544 178.268 175.800 -0.127 0.000 1.104 68 F CA 0.864 58.837 58.000 -0.044 0.000 1.435 68 F CB -1.398 37.634 39.000 0.054 0.000 1.078 68 F HN 0.042 nan 8.300 nan 0.000 0.546 69 G N -0.383 108.445 108.800 0.047 0.000 2.394 69 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 69 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 69 G C 1.606 176.437 174.900 -0.114 0.000 1.165 69 G CA 0.609 45.695 45.100 -0.023 0.000 0.784 69 G HN 0.271 nan 8.290 nan 0.000 0.535 70 M N -0.410 119.081 119.600 -0.182 0.000 2.516 70 M HA 0.357 4.837 4.480 -0.000 0.000 0.259 70 M C 2.055 178.172 176.300 -0.305 0.000 1.146 70 M CA 0.346 55.513 55.300 -0.222 0.000 1.122 70 M CB 0.297 32.776 32.600 -0.202 0.000 1.341 70 M HN 0.078 nan 8.290 nan 0.000 0.478 71 L N -0.855 120.131 121.223 -0.395 0.000 2.416 71 L HA 0.118 4.457 4.340 -0.000 0.000 0.216 71 L C 0.546 177.208 176.870 -0.347 0.000 1.098 71 L CA 0.222 54.792 54.840 -0.450 0.000 0.840 71 L CB -0.331 41.280 42.059 -0.746 0.000 0.981 71 L HN 0.041 nan 8.230 nan 0.000 0.462 72 T N 3.837 118.229 114.554 -0.271 0.000 2.784 72 T HA 0.117 4.467 4.350 -0.000 0.000 0.291 72 T C -2.145 172.344 174.700 -0.350 0.000 0.942 72 T CA -0.814 61.147 62.100 -0.231 0.000 1.161 72 T CB 0.458 69.253 68.868 -0.121 0.000 0.885 72 T HN 0.055 nan 8.240 nan 0.000 0.534 73 P HA 0.100 nan 4.420 nan 0.000 0.269 73 P C 0.260 177.289 177.300 -0.452 0.000 1.209 73 P CA -0.219 62.625 63.100 -0.426 0.000 0.776 73 P CB 0.728 32.255 31.700 -0.288 0.000 0.876 74 H N 1.571 120.597 119.070 -0.073 0.000 2.457 74 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 74 H C 1.759 177.099 175.328 0.020 0.000 1.092 74 H CA 1.863 57.897 56.048 -0.023 0.000 1.309 74 H CB -0.382 29.402 29.762 0.036 0.000 1.382 74 H HN 0.630 nan 8.280 nan 0.000 0.535 75 W N 0.565 121.917 121.300 0.086 0.000 2.519 75 W HA 0.048 4.708 4.660 -0.000 0.000 0.266 75 W C 0.326 176.877 176.519 0.053 0.000 1.253 75 W CA 0.044 57.428 57.345 0.065 0.000 1.274 75 W CB -0.563 28.923 29.460 0.045 0.000 1.114 75 W HN 0.045 nan 8.180 nan 0.000 0.596 79 A N 0.512 123.387 122.820 0.092 0.000 1.930 79 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 79 A C 1.473 178.976 177.584 -0.135 0.000 1.175 79 A CA 1.401 53.403 52.037 -0.058 0.000 0.627 79 A CB -0.787 18.121 19.000 -0.153 0.000 0.815 79 A HN 0.464 nan 8.150 nan 0.000 0.443 80 W N 0.033 121.329 121.300 -0.006 0.000 2.523 80 W HA 0.242 4.902 4.660 -0.000 0.000 0.278 80 W C 0.589 177.096 176.519 -0.020 0.000 1.236 80 W CA 0.468 57.803 57.345 -0.016 0.000 1.306 80 W CB -0.128 29.318 29.460 -0.024 0.000 1.101 80 W HN 0.166 nan 8.180 nan 0.000 0.577 81 L N -0.338 120.997 121.223 0.187 0.000 2.581 81 L HA 0.495 4.835 4.340 -0.000 0.000 0.241 81 L C -2.501 174.408 176.870 0.066 0.000 1.265 81 L CA -1.970 52.930 54.840 0.100 0.000 0.954 81 L CB -0.217 41.882 42.059 0.066 0.000 1.269 81 L HN -0.405 nan 8.230 nan 0.000 0.475 82 P HA 0.066 nan 4.420 nan 0.000 0.272 82 P C 1.153 178.477 177.300 0.040 0.000 1.230 82 P CA -0.417 62.705 63.100 0.036 0.000 0.788 82 P CB 1.993 33.699 31.700 0.010 0.000 0.949 83 I N 1.907 122.501 120.570 0.041 0.000 2.185 83 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 83 I C 2.223 178.359 176.117 0.033 0.000 1.088 83 I CA 2.038 63.363 61.300 0.041 0.000 1.347 83 I CB -0.838 37.175 38.000 0.021 0.000 1.041 83 I HN 0.560 nan 8.210 nan 0.000 0.415 84 E N -0.829 119.387 120.200 0.027 0.000 2.268 84 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 84 E C 1.932 178.559 176.600 0.044 0.000 0.995 84 E CA 1.357 57.778 56.400 0.035 0.000 0.836 84 E CB -0.546 29.171 29.700 0.029 0.000 0.763 84 E HN 0.397 nan 8.360 nan 0.000 0.491 85 V N 1.408 121.344 119.914 0.038 0.000 2.488 85 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 85 V C 2.205 178.330 176.094 0.052 0.000 1.046 85 V CA 1.784 64.108 62.300 0.040 0.000 1.053 85 V CB -0.346 31.498 31.823 0.035 0.000 0.679 85 V HN 0.215 nan 8.190 nan 0.000 0.458 86 K N -0.078 120.352 120.400 0.050 0.000 2.057 86 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 86 K C 2.256 178.894 176.600 0.064 0.000 1.049 86 K CA 1.686 58.004 56.287 0.051 0.000 0.931 86 K CB -0.171 32.352 32.500 0.039 0.000 0.714 86 K HN 0.470 nan 8.250 nan 0.000 0.440 87 Q N 1.473 121.310 119.800 0.063 0.000 2.084 87 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 87 Q C 1.704 177.780 176.000 0.126 0.000 0.978 87 Q CA 1.584 57.432 55.803 0.075 0.000 0.844 87 Q CB 0.172 28.949 28.738 0.065 0.000 0.898 87 Q HN 0.176 nan 8.270 nan 0.000 0.426 88 K N -0.202 120.286 120.400 0.147 0.000 2.097 88 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 88 K C 2.140 178.918 176.600 0.297 0.000 1.049 88 K CA 1.643 58.081 56.287 0.252 0.000 0.933 88 K CB -0.094 32.493 32.500 0.144 0.000 0.717 88 K HN 0.323 nan 8.250 nan 0.000 0.442 89 M N 0.261 119.961 119.600 0.167 0.000 2.086 89 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 89 M C 2.463 178.864 176.300 0.169 0.000 1.067 89 M CA 1.682 57.072 55.300 0.151 0.000 1.116 89 M CB -0.389 32.267 32.600 0.094 0.000 1.348 89 M HN 0.190 nan 8.290 nan 0.000 0.407 90 A N 0.300 123.201 122.820 0.135 0.000 1.902 90 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 90 A C 2.139 179.783 177.584 0.100 0.000 1.181 90 A CA 1.701 53.804 52.037 0.111 0.000 0.623 90 A CB -0.632 18.411 19.000 0.071 0.000 0.818 90 A HN 0.468 nan 8.150 nan 0.000 0.443 91 M N -2.092 117.567 119.600 0.099 0.000 2.132 91 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 91 M C 1.928 178.142 176.300 -0.143 0.000 1.065 91 M CA 1.556 56.835 55.300 -0.034 0.000 1.122 91 M CB -0.369 32.176 32.600 -0.090 0.000 1.365 91 M HN 0.469 nan 8.290 nan 0.000 0.411 92 F N -0.241 119.733 119.950 0.039 0.000 2.188 92 F HA 0.114 4.641 4.527 -0.000 0.000 0.289 92 F C 2.647 178.468 175.800 0.037 0.000 1.082 92 F CA 1.111 59.131 58.000 0.034 0.000 1.282 92 F CB -0.982 38.035 39.000 0.028 0.000 1.060 92 F HN 0.027 nan 8.300 nan 0.000 0.493 93 A N 0.257 123.216 122.820 0.233 0.000 1.872 93 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 93 A C 2.478 180.127 177.584 0.110 0.000 1.187 93 A CA 1.699 53.824 52.037 0.147 0.000 0.614 93 A CB -1.590 17.487 19.000 0.128 0.000 0.826 93 A HN 0.392 nan 8.150 nan 0.000 0.442 94 G N -0.627 108.240 108.800 0.111 0.000 2.408 94 G HA2 0.069 4.029 3.960 -0.000 0.000 0.217 94 G HA3 0.069 4.029 3.960 -0.000 0.000 0.217 94 G C 1.495 176.432 174.900 0.062 0.000 1.150 94 G CA 1.236 46.397 45.100 0.101 0.000 0.776 94 G HN 0.685 nan 8.290 nan 0.000 0.542 95 G N 1.142 109.960 108.800 0.029 0.000 2.421 95 G HA2 0.047 4.007 3.960 -0.000 0.000 0.216 95 G HA3 0.047 4.007 3.960 -0.000 0.000 0.216 95 G C 2.061 176.963 174.900 0.004 0.000 1.171 95 G CA 1.534 46.626 45.100 -0.014 0.000 0.775 95 G HN 0.611 nan 8.290 nan 0.000 0.543 96 A N 0.768 123.605 122.820 0.027 0.000 1.877 96 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 96 A C 2.705 180.306 177.584 0.029 0.000 1.186 96 A CA 2.319 54.378 52.037 0.036 0.000 0.620 96 A CB -0.681 18.357 19.000 0.062 0.000 0.822 96 A HN 0.310 nan 8.150 nan 0.000 0.443 97 S N -0.491 115.229 115.700 0.032 0.000 2.382 97 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 97 S C 2.037 176.634 174.600 -0.006 0.000 1.027 97 S CA 1.060 59.269 58.200 0.014 0.000 0.991 97 S CB -0.580 62.632 63.200 0.021 0.000 0.823 97 S HN 0.780 nan 8.310 nan 0.000 0.469 98 G N 1.075 109.878 108.800 0.006 0.000 2.408 98 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 98 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 98 G C 1.423 176.327 174.900 0.006 0.000 1.150 98 G CA 0.841 45.942 45.100 0.002 0.000 0.776 98 G HN 0.424 nan 8.290 nan 0.000 0.542 99 V N 0.527 120.447 119.914 0.010 0.000 2.358 99 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 99 V C 2.857 178.964 176.094 0.023 0.000 1.047 99 V CA 1.215 63.524 62.300 0.016 0.000 1.035 99 V CB -0.350 31.481 31.823 0.013 0.000 0.658 99 V HN 0.234 nan 8.190 nan 0.000 0.452 100 L N -0.459 120.775 121.223 0.018 0.000 2.017 100 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 100 L C 2.618 179.502 176.870 0.024 0.000 1.073 100 L CA 2.196 57.049 54.840 0.023 0.000 0.745 100 L CB -1.242 40.825 42.059 0.015 0.000 0.894 100 L HN 0.504 nan 8.230 nan 0.000 0.432 101 C N -0.637 118.653 119.300 -0.016 0.000 2.413 101 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 101 C C 2.845 177.890 174.990 0.092 0.000 1.228 101 C CA 1.038 60.026 59.018 -0.049 0.000 1.731 101 C CB -0.974 26.679 27.740 -0.145 0.000 2.042 101 C HN 0.546 nan 8.230 nan 0.000 0.468 102 L N 1.000 122.265 121.223 0.069 0.000 2.042 102 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 102 L C 2.223 179.148 176.870 0.091 0.000 1.076 102 L CA 2.015 56.908 54.840 0.088 0.000 0.749 102 L CB -0.742 41.350 42.059 0.055 0.000 0.893 102 L HN 0.441 nan 8.230 nan 0.000 0.432 103 I N -0.938 119.677 120.570 0.075 0.000 2.179 103 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 103 I C 2.469 178.638 176.117 0.086 0.000 1.088 103 I CA 1.283 62.624 61.300 0.067 0.000 1.357 103 I CB -1.133 36.899 38.000 0.054 0.000 1.051 103 I HN 0.406 nan 8.210 nan 0.000 0.409 104 G N 0.562 109.437 108.800 0.126 0.000 2.421 104 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 104 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 104 G C 1.729 176.707 174.900 0.129 0.000 1.171 104 G CA 0.842 46.039 45.100 0.160 0.000 0.775 104 G HN 0.491 nan 8.290 nan 0.000 0.543 105 G N 0.367 109.299 108.800 0.220 0.000 2.440 105 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 105 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 105 G C 1.780 176.667 174.900 -0.022 0.000 1.154 105 G CA 1.301 46.432 45.100 0.052 0.000 0.767 105 G HN 0.336 nan 8.290 nan 0.000 0.552 106 V N 0.804 120.738 119.914 0.033 0.000 2.427 106 V HA -0.084 4.036 4.120 -0.000 0.000 0.248 106 V C 2.896 179.000 176.094 0.017 0.000 1.051 106 V CA 1.311 63.625 62.300 0.023 0.000 1.048 106 V CB -0.343 31.505 31.823 0.041 0.000 0.666 106 V HN 0.338 nan 8.190 nan 0.000 0.456 107 L N -0.847 120.389 121.223 0.021 0.000 2.056 107 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 107 L C 2.367 179.232 176.870 -0.009 0.000 1.078 107 L CA 1.408 56.261 54.840 0.021 0.000 0.749 107 L CB -0.460 41.618 42.059 0.030 0.000 0.901 107 L HN 0.294 nan 8.230 nan 0.000 0.433 108 L N -0.880 120.309 121.223 -0.056 0.000 2.093 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 108 L C 2.486 179.286 176.870 -0.117 0.000 1.085 108 L CA 0.657 55.429 54.840 -0.113 0.000 0.755 108 L CB -0.372 41.545 42.059 -0.238 0.000 0.904 108 L HN 0.247 nan 8.230 nan 0.000 0.435 109 L N 0.258 121.416 121.223 -0.108 0.000 2.109 109 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 109 L C 2.520 179.334 176.870 -0.093 0.000 1.086 109 L CA 1.718 56.492 54.840 -0.110 0.000 0.760 109 L CB -0.591 41.418 42.059 -0.084 0.000 0.910 109 L HN 0.139 nan 8.230 nan 0.000 0.437 110 K N -0.526 119.875 120.400 0.002 0.000 2.057 110 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 110 K C 2.415 179.072 176.600 0.094 0.000 1.049 110 K CA 1.523 57.892 56.287 0.137 0.000 0.931 110 K CB -0.172 32.438 32.500 0.184 0.000 0.714 110 K HN 0.311 nan 8.250 nan 0.000 0.440 111 R N 0.735 121.249 120.500 0.023 0.000 2.066 111 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 111 R C 2.476 178.742 176.300 -0.058 0.000 1.131 111 R CA 1.694 57.797 56.100 0.005 0.000 0.955 111 R CB -0.229 30.063 30.300 -0.013 0.000 0.851 111 R HN 0.133 nan 8.270 nan 0.000 0.432 112 R N 0.299 120.733 120.500 -0.111 0.000 2.105 112 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 112 R C 2.157 178.332 176.300 -0.208 0.000 1.135 112 R CA 1.531 57.546 56.100 -0.142 0.000 0.967 112 R CB -0.158 30.051 30.300 -0.152 0.000 0.861 112 R HN 0.307 nan 8.270 nan 0.000 0.442 113 L N -1.072 119.938 121.223 -0.355 0.000 2.162 113 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 113 L C 1.170 177.628 176.870 -0.687 0.000 1.086 113 L CA 0.715 55.172 54.840 -0.639 0.000 0.778 113 L CB 0.006 41.417 42.059 -1.080 0.000 0.928 113 L HN 0.173 nan 8.230 nan 0.000 0.446 114 F N -1.720 118.217 119.950 -0.021 0.000 2.682 114 F HA 0.192 4.719 4.527 -0.000 0.000 0.308 114 F C 1.285 177.075 175.800 -0.016 0.000 1.093 114 F CA -0.425 57.565 58.000 -0.017 0.000 1.244 114 F CB 0.043 39.034 39.000 -0.014 0.000 1.052 114 F HN -0.220 nan 8.300 nan 0.000 0.573 115 S N 3.752 119.505 115.700 0.088 0.000 2.400 115 S HA 0.192 4.662 4.470 -0.000 0.000 0.295 115 S C -1.119 173.496 174.600 0.025 0.000 1.113 115 S CA -1.655 56.577 58.200 0.054 0.000 1.064 115 S CB 0.579 63.793 63.200 0.024 0.000 0.990 115 S HN -0.105 nan 8.310 nan 0.000 0.502 116 P HA -0.243 nan 4.420 nan 0.000 0.219 116 P C 1.100 178.400 177.300 0.001 0.000 1.161 116 P CA 1.531 64.642 63.100 0.018 0.000 0.909 116 P CB 0.088 31.802 31.700 0.022 0.000 0.793 117 R N -0.613 119.886 120.500 -0.001 0.000 2.092 117 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 117 R C 2.414 178.702 176.300 -0.021 0.000 1.119 117 R CA 1.137 57.231 56.100 -0.009 0.000 0.970 117 R CB -0.784 29.511 30.300 -0.008 0.000 0.864 117 R HN 0.154 nan 8.270 nan 0.000 0.440 118 V N 0.533 120.432 119.914 -0.025 0.000 2.346 118 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 118 V C 2.257 178.318 176.094 -0.054 0.000 1.037 118 V CA 1.526 63.801 62.300 -0.042 0.000 1.029 118 V CB -0.438 31.355 31.823 -0.049 0.000 0.663 118 V HN 0.154 nan 8.190 nan 0.000 0.454 119 R N 1.560 122.027 120.500 -0.055 0.000 2.091 119 R HA -0.092 4.247 4.340 -0.000 0.000 0.238 119 R C 2.090 178.360 176.300 -0.049 0.000 1.136 119 R CA 1.931 57.990 56.100 -0.068 0.000 0.959 119 R CB -1.000 29.258 30.300 -0.070 0.000 0.856 119 R HN 0.444 nan 8.270 nan 0.000 0.437 120 A N -0.944 121.857 122.820 -0.032 0.000 2.015 120 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 120 A C 1.825 179.394 177.584 -0.026 0.000 1.163 120 A CA 1.795 53.818 52.037 -0.024 0.000 0.646 120 A CB -0.633 18.358 19.000 -0.014 0.000 0.806 120 A HN 0.574 nan 8.150 nan 0.000 0.448 121 T N -4.450 110.085 114.554 -0.032 0.000 3.092 121 T HA 0.240 4.590 4.350 -0.000 0.000 0.258 121 T C 0.637 175.311 174.700 -0.043 0.000 1.031 121 T CA 0.532 62.612 62.100 -0.033 0.000 0.925 121 T CB -0.313 68.536 68.868 -0.032 0.000 1.036 121 T HN 0.191 nan 8.240 nan 0.000 0.544 122 T N 3.081 117.604 114.554 -0.051 0.000 2.828 122 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 122 T C 0.291 174.960 174.700 -0.052 0.000 1.019 122 T CA -0.068 61.995 62.100 -0.062 0.000 1.031 122 T CB 0.876 69.698 68.868 -0.076 0.000 1.001 122 T HN 0.599 nan 8.240 nan 0.000 0.531 123 T N 0.028 114.549 114.554 -0.055 0.000 2.940 123 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 123 T C 1.567 176.241 174.700 -0.044 0.000 1.033 123 T CA -0.295 61.780 62.100 -0.042 0.000 1.033 123 T CB 1.274 70.119 68.868 -0.038 0.000 1.079 123 T HN 0.580 nan 8.240 nan 0.000 0.496 124 G N 0.230 109.011 108.800 -0.032 0.000 2.422 124 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.218 124 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.218 124 G C 1.675 176.557 174.900 -0.030 0.000 1.146 124 G CA 0.702 45.783 45.100 -0.031 0.000 0.769 124 G HN 1.099 nan 8.290 nan 0.000 0.547 125 A N 1.190 123.996 122.820 -0.022 0.000 1.933 125 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 125 A C 2.064 179.622 177.584 -0.043 0.000 1.175 125 A CA 2.023 54.050 52.037 -0.016 0.000 0.628 125 A CB -0.335 18.664 19.000 -0.001 0.000 0.814 125 A HN 0.313 nan 8.150 nan 0.000 0.444 126 D N 0.073 120.435 120.400 -0.064 0.000 2.144 126 D HA -0.112 4.527 4.640 -0.000 0.000 0.199 126 D C 1.888 178.132 176.300 -0.094 0.000 0.984 126 D CA 1.200 55.146 54.000 -0.091 0.000 0.834 126 D CB -0.288 40.451 40.800 -0.103 0.000 0.955 126 D HN 0.544 nan 8.370 nan 0.000 0.465 127 I N 0.424 120.944 120.570 -0.083 0.000 2.233 127 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 127 I C 2.401 178.478 176.117 -0.066 0.000 1.093 127 I CA 0.363 61.610 61.300 -0.088 0.000 1.380 127 I CB -0.090 37.858 38.000 -0.087 0.000 1.067 127 I HN -0.022 nan 8.210 nan 0.000 0.413 128 L N 0.845 122.042 121.223 -0.044 0.000 1.994 128 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 128 L C 2.308 179.167 176.870 -0.018 0.000 1.071 128 L CA 1.850 56.678 54.840 -0.021 0.000 0.745 128 L CB -0.549 41.510 42.059 0.000 0.000 0.892 128 L HN 0.098 nan 8.230 nan 0.000 0.431 129 I N -1.102 119.452 120.570 -0.026 0.000 2.286 129 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 129 I C 2.177 178.269 176.117 -0.042 0.000 1.115 129 I CA 1.258 62.542 61.300 -0.026 0.000 1.392 129 I CB -0.367 37.607 38.000 -0.044 0.000 1.065 129 I HN 0.381 nan 8.210 nan 0.000 0.418 130 L N -0.651 120.524 121.223 -0.080 0.000 2.109 130 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 130 L C 2.492 179.320 176.870 -0.070 0.000 1.086 130 L CA 1.708 56.479 54.840 -0.115 0.000 0.760 130 L CB -0.779 41.172 42.059 -0.179 0.000 0.910 130 L HN 0.146 nan 8.230 nan 0.000 0.437 131 S N -0.307 115.361 115.700 -0.054 0.000 2.368 131 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 131 S C 1.908 176.506 174.600 -0.003 0.000 1.030 131 S CA 1.649 59.831 58.200 -0.029 0.000 0.999 131 S CB -0.432 62.752 63.200 -0.028 0.000 0.844 131 S HN 0.460 nan 8.310 nan 0.000 0.459 132 L N 0.825 122.049 121.223 0.003 0.000 2.141 132 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 132 L C 2.173 179.060 176.870 0.028 0.000 1.094 132 L CA 0.850 55.702 54.840 0.019 0.000 0.763 132 L CB -0.541 41.533 42.059 0.026 0.000 0.908 132 L HN 0.282 nan 8.230 nan 0.000 0.437 133 L N -1.093 120.149 121.223 0.032 0.000 2.056 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 133 L C 2.515 179.439 176.870 0.091 0.000 1.078 133 L CA 0.663 55.546 54.840 0.072 0.000 0.749 133 L CB -0.383 41.751 42.059 0.124 0.000 0.901 133 L HN 0.020 nan 8.230 nan 0.000 0.433 134 V N 0.213 120.167 119.914 0.067 0.000 2.343 134 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 134 V C 2.285 178.415 176.094 0.059 0.000 1.051 134 V CA 1.844 64.184 62.300 0.067 0.000 1.036 134 V CB -0.267 31.575 31.823 0.032 0.000 0.654 134 V HN 0.314 nan 8.190 nan 0.000 0.451 135 I N -0.329 120.268 120.570 0.045 0.000 2.202 135 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 135 I C 2.631 178.785 176.117 0.062 0.000 1.091 135 I CA 1.649 62.975 61.300 0.043 0.000 1.368 135 I CB -0.375 37.643 38.000 0.031 0.000 1.058 135 I HN 0.337 nan 8.210 nan 0.000 0.410 136 Q N 0.509 120.347 119.800 0.064 0.000 2.084 136 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 136 Q C 2.358 178.463 176.000 0.177 0.000 0.978 136 Q CA 2.153 58.010 55.803 0.089 0.000 0.844 136 Q CB -0.730 28.021 28.738 0.021 0.000 0.898 136 Q HN 0.571 nan 8.270 nan 0.000 0.426 137 C N -0.382 118.992 119.300 0.124 0.000 2.440 137 C HA 0.076 4.536 4.460 -0.000 0.000 0.278 137 C C 2.670 177.710 174.990 0.083 0.000 1.295 137 C CA 1.023 60.108 59.018 0.111 0.000 1.738 137 C CB -1.405 26.383 27.740 0.081 0.000 1.987 137 C HN 0.664 nan 8.230 nan 0.000 0.492 138 A N 0.189 123.050 122.820 0.069 0.000 1.898 138 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 138 A C 2.186 179.787 177.584 0.029 0.000 1.181 138 A CA 1.618 53.680 52.037 0.043 0.000 0.620 138 A CB -0.693 18.331 19.000 0.039 0.000 0.819 138 A HN 0.647 nan 8.150 nan 0.000 0.442 139 L N -0.657 120.600 121.223 0.056 0.000 2.042 139 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 139 L C 2.863 179.684 176.870 -0.081 0.000 1.076 139 L CA 1.165 56.022 54.840 0.028 0.000 0.749 139 L CB -0.934 41.203 42.059 0.130 0.000 0.893 139 L HN 0.511 nan 8.230 nan 0.000 0.432 140 G N 0.259 109.022 108.800 -0.062 0.000 2.459 140 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 140 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 140 G C 1.598 176.395 174.900 -0.170 0.000 1.183 140 G CA 0.731 45.637 45.100 -0.324 0.000 0.776 140 G HN 0.250 nan 8.290 nan 0.000 0.552 141 L N -0.356 120.829 121.223 -0.062 0.000 2.131 141 L HA -0.042 4.297 4.340 -0.000 0.000 0.210 141 L C 2.622 179.464 176.870 -0.046 0.000 1.092 141 L CA 0.201 55.016 54.840 -0.042 0.000 0.759 141 L CB -0.331 41.718 42.059 -0.016 0.000 0.903 141 L HN 0.130 nan 8.230 nan 0.000 0.435 142 L N -0.342 120.854 121.223 -0.046 0.000 2.362 142 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 142 L C 2.695 179.584 176.870 0.033 0.000 1.134 142 L CA 1.877 56.717 54.840 0.001 0.000 0.807 142 L CB -1.192 40.873 42.059 0.010 0.000 0.927 142 L HN 0.413 nan 8.230 nan 0.000 0.447 143 T N -4.306 110.167 114.554 -0.136 0.000 3.023 143 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 143 T C 1.965 176.680 174.700 0.026 0.000 1.093 143 T CA 0.448 62.387 62.100 -0.269 0.000 1.129 143 T CB -0.358 68.179 68.868 -0.552 0.000 0.899 143 T HN 0.213 nan 8.240 nan 0.000 0.491 144 I N 2.606 123.184 120.570 0.014 0.000 2.151 144 I HA -0.107 4.063 4.170 -0.000 0.000 0.243 144 I C -0.201 175.931 176.117 0.024 0.000 1.080 144 I CA 1.518 62.830 61.300 0.019 0.000 1.339 144 I CB -1.315 36.654 38.000 -0.052 0.000 1.039 144 I HN 0.268 nan 8.210 nan 0.000 0.409 145 P HA -0.150 nan 4.420 nan 0.000 0.222 145 P C 1.516 178.713 177.300 -0.172 0.000 1.147 145 P CA 1.590 64.608 63.100 -0.137 0.000 0.790 145 P CB -0.101 31.456 31.700 -0.238 0.000 0.780 146 F N 0.437 120.392 119.950 0.008 0.000 2.270 146 F HA -0.003 4.524 4.527 -0.000 0.000 0.295 146 F C 2.618 178.573 175.800 0.259 0.000 1.087 146 F CA 1.092 59.154 58.000 0.103 0.000 1.365 146 F CB -0.934 38.055 39.000 -0.018 0.000 1.056 146 F HN -0.142 nan 8.300 nan 0.000 0.506 147 S N 0.064 116.028 115.700 0.439 0.000 2.402 147 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 147 S C 2.277 177.010 174.600 0.222 0.000 1.021 147 S CA 0.911 59.319 58.200 0.346 0.000 0.974 147 S CB -0.563 62.796 63.200 0.265 0.000 0.800 147 S HN 0.338 nan 8.310 nan 0.000 0.484 148 A N 1.140 124.042 122.820 0.137 0.000 2.125 148 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 148 A C 1.934 179.549 177.584 0.052 0.000 1.156 148 A CA 1.001 53.078 52.037 0.066 0.000 0.671 148 A CB -0.423 18.577 19.000 0.001 0.000 0.794 148 A HN 0.549 nan 8.150 nan 0.000 0.459 149 Q N -1.297 118.561 119.800 0.096 0.000 2.472 149 Q HA -0.036 4.304 4.340 -0.000 0.000 0.208 149 Q C -0.431 175.409 176.000 -0.267 0.000 0.958 149 Q CA 0.640 56.423 55.803 -0.033 0.000 0.932 149 Q CB 0.117 28.882 28.738 0.045 0.000 1.007 149 Q HN 0.881 nan 8.270 nan 0.000 0.508 150 H N -1.074 118.030 119.070 0.057 0.000 2.439 150 H HA 0.177 4.733 4.556 -0.000 0.000 0.228 150 H C 0.251 175.599 175.328 0.034 0.000 1.423 150 H CA -0.255 55.817 56.048 0.040 0.000 1.386 150 H CB 0.480 30.264 29.762 0.036 0.000 1.641 150 H HN 0.022 nan 8.280 nan 0.000 0.508 151 M N 0.745 120.399 119.600 0.089 0.000 2.629 151 M HA -0.084 4.396 4.480 -0.000 0.000 0.257 151 M C 1.004 177.344 176.300 0.066 0.000 1.071 151 M CA 0.762 56.109 55.300 0.079 0.000 1.077 151 M CB -0.440 32.196 32.600 0.060 0.000 1.423 151 M HN 0.561 nan 8.290 nan 0.000 0.508 152 D N -0.820 119.619 120.400 0.066 0.000 2.349 152 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 152 D C 1.337 177.661 176.300 0.041 0.000 1.029 152 D CA 0.906 54.934 54.000 0.045 0.000 0.879 152 D CB -0.459 40.365 40.800 0.040 0.000 0.906 152 D HN 0.436 nan 8.370 nan 0.000 0.528 153 G N 0.597 109.429 108.800 0.054 0.000 2.148 153 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.254 153 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.254 153 G C 1.153 176.046 174.900 -0.011 0.000 0.981 153 G CA 1.037 46.150 45.100 0.022 0.000 0.670 153 G HN 0.606 nan 8.290 nan 0.000 0.528 154 S N -0.507 115.198 115.700 0.008 0.000 2.368 154 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 154 S C 1.823 176.348 174.600 -0.125 0.000 1.030 154 S CA 1.605 59.785 58.200 -0.033 0.000 0.999 154 S CB -0.107 63.105 63.200 0.020 0.000 0.844 154 S HN 0.443 nan 8.310 nan 0.000 0.459 155 E N 1.266 121.349 120.200 -0.196 0.000 2.028 155 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 155 E C 2.054 178.446 176.600 -0.346 0.000 0.988 155 E CA 1.271 57.454 56.400 -0.361 0.000 0.799 155 E CB -0.489 28.929 29.700 -0.471 0.000 0.755 155 E HN 0.666 nan 8.360 nan 0.000 0.447 156 M N 0.024 119.479 119.600 -0.241 0.000 2.149 156 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 156 M C 2.272 178.499 176.300 -0.121 0.000 1.064 156 M CA 1.295 56.484 55.300 -0.185 0.000 1.102 156 M CB -0.029 32.516 32.600 -0.091 0.000 1.369 156 M HN 0.054 nan 8.290 nan 0.000 0.408 157 M N 0.665 120.210 119.600 -0.092 0.000 2.159 157 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 157 M C 1.712 177.980 176.300 -0.053 0.000 1.063 157 M CA 1.928 57.195 55.300 -0.055 0.000 1.110 157 M CB -0.206 32.351 32.600 -0.072 0.000 1.374 157 M HN 0.158 nan 8.290 nan 0.000 0.411 158 K N -0.654 119.690 120.400 -0.093 0.000 2.001 158 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 158 K C 1.838 178.404 176.600 -0.057 0.000 1.048 158 K CA 1.119 57.368 56.287 -0.063 0.000 0.932 158 K CB -0.382 32.036 32.500 -0.136 0.000 0.715 158 K HN 0.264 nan 8.250 nan 0.000 0.437 159 L N 0.959 122.095 121.223 -0.145 0.000 2.046 159 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 159 L C 2.423 179.311 176.870 0.030 0.000 1.077 159 L CA 1.495 56.283 54.840 -0.087 0.000 0.747 159 L CB -1.082 40.855 42.059 -0.203 0.000 0.896 159 L HN 0.014 nan 8.230 nan 0.000 0.432 160 V N 0.187 120.077 119.914 -0.039 0.000 2.427 160 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 160 V C 2.674 178.703 176.094 -0.109 0.000 1.051 160 V CA 1.675 63.940 62.300 -0.058 0.000 1.048 160 V CB -1.141 30.670 31.823 -0.020 0.000 0.666 160 V HN 0.543 nan 8.190 nan 0.000 0.456 161 G N -1.184 107.536 108.800 -0.134 0.000 2.418 161 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 161 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 161 G C 1.345 175.894 174.900 -0.585 0.000 1.158 161 G CA 0.810 45.637 45.100 -0.455 0.000 0.771 161 G HN 0.650 nan 8.290 nan 0.000 0.545 162 W N 1.862 122.940 121.300 -0.370 0.000 2.354 162 W HA 0.069 4.729 4.660 -0.000 0.000 0.315 162 W C 2.697 179.108 176.519 -0.181 0.000 1.206 162 W CA 2.341 59.580 57.345 -0.176 0.000 1.290 162 W CB -0.365 29.033 29.460 -0.104 0.000 1.152 162 W HN 0.249 nan 8.180 nan 0.000 0.489 163 A N 0.444 123.095 122.820 -0.281 0.000 1.883 163 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 163 A C 1.937 179.196 177.584 -0.541 0.000 1.186 163 A CA 2.148 53.835 52.037 -0.584 0.000 0.624 163 A CB -1.018 17.846 19.000 -0.227 0.000 0.822 163 A HN 0.593 nan 8.150 nan 0.000 0.444 164 Q N -0.410 119.157 119.800 -0.388 0.000 2.167 164 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 164 Q C 2.389 178.202 176.000 -0.312 0.000 0.970 164 Q CA 1.513 57.117 55.803 -0.331 0.000 0.855 164 Q CB -0.213 28.358 28.738 -0.279 0.000 0.911 164 Q HN 0.652 nan 8.270 nan 0.000 0.438 165 S N 0.442 115.943 115.700 -0.333 0.000 2.368 165 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 165 S C 2.181 176.659 174.600 -0.203 0.000 1.029 165 S CA 0.978 59.069 58.200 -0.182 0.000 0.988 165 S CB -0.162 63.010 63.200 -0.047 0.000 0.838 165 S HN 0.137 nan 8.310 nan 0.000 0.462 166 V N 2.236 121.861 119.914 -0.482 0.000 2.261 166 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 166 V C 2.501 178.258 176.094 -0.561 0.000 1.047 166 V CA 1.891 63.834 62.300 -0.596 0.000 1.015 166 V CB -0.957 30.235 31.823 -1.050 0.000 0.642 166 V HN 0.584 nan 8.190 nan 0.000 0.446 167 V N -0.606 119.001 119.914 -0.511 0.000 2.913 167 V HA -0.090 4.029 4.120 -0.000 0.000 0.260 167 V C 1.926 177.906 176.094 -0.190 0.000 1.098 167 V CA 1.966 64.020 62.300 -0.410 0.000 1.121 167 V CB -1.261 30.371 31.823 -0.319 0.000 0.714 167 V HN 0.702 nan 8.190 nan 0.000 0.487 168 T N -4.556 109.961 114.554 -0.062 0.000 3.145 168 T HA 0.314 4.664 4.350 -0.000 0.000 0.255 168 T C 0.477 175.468 174.700 0.484 0.000 1.039 168 T CA -0.189 62.058 62.100 0.245 0.000 0.928 168 T CB -0.764 68.210 68.868 0.176 0.000 1.029 168 T HN 0.473 nan 8.240 nan 0.000 0.554 169 F N 0.690 120.734 119.950 0.158 0.000 3.067 169 F HA -0.168 4.359 4.527 -0.000 0.000 0.279 169 F C 0.156 175.993 175.800 0.062 0.000 0.945 169 F CA 0.062 58.126 58.000 0.106 0.000 0.948 169 F CB -2.962 36.026 39.000 -0.020 0.000 0.898 169 F HN 0.452 nan 8.300 nan 0.000 0.746 170 H N -0.014 119.126 119.070 0.117 0.000 2.640 170 H HA 0.542 5.098 4.556 -0.000 0.000 0.297 170 H C 0.954 176.338 175.328 0.093 0.000 1.073 170 H CA 0.026 56.130 56.048 0.093 0.000 1.305 170 H CB 0.768 30.577 29.762 0.079 0.000 1.404 170 H HN 0.341 nan 8.280 nan 0.000 0.459 171 G N 1.482 110.358 108.800 0.127 0.000 2.690 171 G HA2 0.336 4.296 3.960 -0.000 0.000 0.239 171 G HA3 0.336 4.296 3.960 -0.000 0.000 0.239 171 G C 0.929 175.917 174.900 0.147 0.000 1.233 171 G CA 0.043 45.216 45.100 0.122 0.000 0.847 171 G HN 0.997 nan 8.290 nan 0.000 0.588 172 G N -0.858 108.028 108.800 0.144 0.000 2.143 172 G HA2 0.050 4.010 3.960 -0.000 0.000 0.249 172 G HA3 0.050 4.010 3.960 -0.000 0.000 0.249 172 G C 1.378 176.383 174.900 0.175 0.000 0.981 172 G CA 1.164 46.342 45.100 0.130 0.000 0.665 172 G HN 1.747 nan 8.290 nan 0.000 0.528 173 A N 0.814 123.779 122.820 0.242 0.000 1.958 173 A HA 0.029 4.349 4.320 -0.000 0.000 0.221 173 A C 2.768 180.657 177.584 0.508 0.000 1.178 173 A CA 2.890 55.134 52.037 0.344 0.000 0.642 173 A CB -0.902 18.163 19.000 0.109 0.000 0.816 173 A HN 1.853 nan 8.150 nan 0.000 0.453 174 S N -0.435 115.517 115.700 0.420 0.000 2.419 174 S HA -0.269 4.200 4.470 -0.000 0.000 0.235 174 S C 1.813 176.504 174.600 0.152 0.000 1.019 174 S CA 1.433 59.831 58.200 0.330 0.000 0.982 174 S CB -0.598 62.787 63.200 0.308 0.000 0.789 174 S HN 0.721 nan 8.310 nan 0.000 0.490 175 Q N 0.234 120.092 119.800 0.097 0.000 2.170 175 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 175 Q C 1.984 177.948 176.000 -0.060 0.000 0.976 175 Q CA 1.416 57.208 55.803 -0.018 0.000 0.858 175 Q CB -0.356 28.331 28.738 -0.084 0.000 0.907 175 Q HN 0.733 nan 8.270 nan 0.000 0.433 176 H N 0.209 119.318 119.070 0.066 0.000 2.456 176 H HA -0.060 4.496 4.556 -0.000 0.000 0.296 176 H C 1.778 177.082 175.328 -0.040 0.000 1.079 176 H CA 0.958 57.028 56.048 0.036 0.000 1.322 176 H CB 0.139 29.960 29.762 0.098 0.000 1.388 176 H HN 0.262 nan 8.280 nan 0.000 0.538 177 L N 0.779 122.009 121.223 0.010 0.000 2.599 177 L HA -0.009 4.331 4.340 -0.000 0.000 0.230 177 L C 0.122 176.903 176.870 -0.148 0.000 1.141 177 L CA -0.135 54.597 54.840 -0.179 0.000 0.877 177 L CB -0.141 41.644 42.059 -0.457 0.000 1.009 177 L HN -0.056 nan 8.230 nan 0.000 0.447 178 D N 1.653 122.006 120.400 -0.077 0.000 2.581 178 D HA 0.087 4.727 4.640 -0.000 0.000 0.238 178 D C 1.344 177.608 176.300 -0.060 0.000 1.145 178 D CA 1.466 55.434 54.000 -0.053 0.000 0.866 178 D CB 0.869 41.650 40.800 -0.030 0.000 1.151 178 D HN 0.352 nan 8.370 nan 0.000 0.500 179 G N 1.451 110.224 108.800 -0.045 0.000 2.225 179 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 179 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 179 G C 0.554 175.420 174.900 -0.057 0.000 0.988 179 G CA 0.237 45.316 45.100 -0.035 0.000 0.625 179 G HN 0.633 nan 8.290 nan 0.000 0.527 180 V N 1.697 121.545 119.914 -0.109 0.000 2.872 180 V HA 0.527 4.647 4.120 -0.000 0.000 0.307 180 V C 1.280 177.381 176.094 0.012 0.000 1.072 180 V CA 0.565 62.786 62.300 -0.131 0.000 1.148 180 V CB 0.896 32.565 31.823 -0.256 0.000 0.954 180 V HN 1.716 nan 8.190 nan 0.000 0.490 181 A N 5.576 128.491 122.820 0.158 0.000 2.498 181 A HA 0.178 4.498 4.320 -0.000 0.000 0.239 181 A C 0.675 178.281 177.584 0.037 0.000 1.068 181 A CA 0.220 52.330 52.037 0.122 0.000 0.766 181 A CB -0.291 18.732 19.000 0.038 0.000 1.003 181 A HN 1.067 nan 8.150 nan 0.000 0.497 182 F N 2.444 122.298 119.950 -0.160 0.000 2.154 182 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 182 F C 1.665 177.315 175.800 -0.249 0.000 1.087 182 F CA 2.070 59.972 58.000 -0.163 0.000 1.274 182 F CB -0.199 38.725 39.000 -0.127 0.000 1.009 182 F HN 0.608 nan 8.300 nan 0.000 0.485 183 I N -0.235 120.041 120.570 -0.489 0.000 2.194 183 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 183 I C 2.028 177.791 176.117 -0.590 0.000 1.093 183 I CA 1.768 62.670 61.300 -0.662 0.000 1.355 183 I CB -0.792 36.571 38.000 -1.061 0.000 1.046 183 I HN 0.074 nan 8.210 nan 0.000 0.413 184 F N 0.596 120.313 119.950 -0.388 0.000 2.186 184 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 184 F C 2.508 178.113 175.800 -0.325 0.000 1.090 184 F CA 1.077 58.899 58.000 -0.296 0.000 1.307 184 F CB -0.808 38.016 39.000 -0.294 0.000 1.019 184 F HN -0.027 nan 8.300 nan 0.000 0.489 185 R N 0.593 120.925 120.500 -0.281 0.000 2.080 185 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 185 R C 2.315 178.440 176.300 -0.292 0.000 1.137 185 R CA 1.406 57.302 56.100 -0.339 0.000 0.943 185 R CB -1.346 28.656 30.300 -0.497 0.000 0.846 185 R HN 0.351 nan 8.270 nan 0.000 0.431 186 L N -0.610 120.300 121.223 -0.522 0.000 2.012 186 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 186 L C 2.629 179.399 176.870 -0.166 0.000 1.073 186 L CA 1.711 56.319 54.840 -0.387 0.000 0.748 186 L CB -0.707 41.117 42.059 -0.392 0.000 0.891 186 L HN 0.253 nan 8.230 nan 0.000 0.431 187 H N 0.284 119.234 119.070 -0.200 0.000 2.319 187 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 187 H C 2.178 177.493 175.328 -0.022 0.000 1.092 187 H CA 1.809 57.805 56.048 -0.087 0.000 1.302 187 H CB -0.089 29.634 29.762 -0.066 0.000 1.373 187 H HN 0.140 nan 8.280 nan 0.000 0.497 188 L N -0.855 120.363 121.223 -0.009 0.000 2.046 188 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 188 L C 2.533 179.417 176.870 0.023 0.000 1.077 188 L CA 1.169 55.998 54.840 -0.018 0.000 0.747 188 L CB -0.496 41.477 42.059 -0.142 0.000 0.896 188 L HN 0.211 nan 8.230 nan 0.000 0.432 189 V N -0.146 119.749 119.914 -0.031 0.000 2.358 189 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 189 V C 2.338 178.459 176.094 0.045 0.000 1.047 189 V CA 1.521 63.793 62.300 -0.046 0.000 1.035 189 V CB -0.373 31.237 31.823 -0.355 0.000 0.658 189 V HN 0.316 nan 8.190 nan 0.000 0.452 190 L N 1.298 122.500 121.223 -0.035 0.000 2.141 190 L HA 0.049 4.388 4.340 -0.000 0.000 0.209 190 L C 2.272 179.153 176.870 0.018 0.000 1.094 190 L CA 2.265 57.103 54.840 -0.003 0.000 0.763 190 L CB -1.269 40.763 42.059 -0.045 0.000 0.908 190 L HN 0.253 nan 8.230 nan 0.000 0.437 191 G N -0.630 108.144 108.800 -0.042 0.000 2.421 191 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 191 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 191 G C 1.533 176.552 174.900 0.198 0.000 1.171 191 G CA 1.000 46.108 45.100 0.013 0.000 0.775 191 G HN 0.407 nan 8.290 nan 0.000 0.543 192 M N 0.521 120.234 119.600 0.188 0.000 2.229 192 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 192 M C 2.706 179.114 176.300 0.180 0.000 1.063 192 M CA 1.422 56.819 55.300 0.161 0.000 1.114 192 M CB -0.442 32.194 32.600 0.060 0.000 1.387 192 M HN 0.120 nan 8.290 nan 0.000 0.420 193 T N 1.277 115.986 114.554 0.259 0.000 2.833 193 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 193 T C 1.796 176.625 174.700 0.215 0.000 1.054 193 T CA 1.026 63.301 62.100 0.292 0.000 1.135 193 T CB -0.265 68.774 68.868 0.286 0.000 0.869 193 T HN 0.332 nan 8.240 nan 0.000 0.466 194 L N -0.461 120.856 121.223 0.156 0.000 2.141 194 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 194 L C 2.139 179.058 176.870 0.082 0.000 1.094 194 L CA 1.186 56.077 54.840 0.085 0.000 0.763 194 L CB -0.501 41.551 42.059 -0.012 0.000 0.908 194 L HN 0.220 nan 8.230 nan 0.000 0.437 195 F N -0.673 119.282 119.950 0.007 0.000 2.186 195 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 195 F C 2.224 178.097 175.800 0.123 0.000 1.090 195 F CA 1.049 58.985 58.000 -0.106 0.000 1.307 195 F CB -0.222 38.547 39.000 -0.384 0.000 1.019 195 F HN -0.020 nan 8.300 nan 0.000 0.489 196 L N -0.065 121.337 121.223 0.298 0.000 2.056 196 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 196 L C 1.880 178.998 176.870 0.414 0.000 1.078 196 L CA 1.838 56.866 54.840 0.312 0.000 0.749 196 L CB -0.579 41.625 42.059 0.241 0.000 0.901 196 L HN 0.096 nan 8.230 nan 0.000 0.433 197 L N -1.907 119.536 121.223 0.366 0.000 2.395 197 L HA -0.111 4.229 4.340 -0.000 0.000 0.218 197 L C 2.303 179.359 176.870 0.309 0.000 1.130 197 L CA 0.516 55.592 54.840 0.394 0.000 0.826 197 L CB -0.606 41.609 42.059 0.261 0.000 0.941 197 L HN 0.264 nan 8.230 nan 0.000 0.451 198 F N 3.048 123.061 119.950 0.104 0.000 2.048 198 F HA -0.252 4.275 4.527 -0.000 0.000 0.296 198 F C -0.341 175.430 175.800 -0.048 0.000 1.109 198 F CA 2.281 60.309 58.000 0.046 0.000 1.214 198 F CB -1.148 37.946 39.000 0.157 0.000 0.963 198 F HN 0.080 nan 8.300 nan 0.000 0.491 199 P HA -0.157 nan 4.420 nan 0.000 0.234 199 P C 0.513 177.502 177.300 -0.519 0.000 1.167 199 P CA 1.470 64.419 63.100 -0.251 0.000 0.763 199 P CB -0.506 30.934 31.700 -0.433 0.000 0.835 200 F N 0.031 120.046 119.950 0.109 0.000 2.708 200 F HA 0.212 4.739 4.527 -0.000 0.000 0.300 200 F C 1.346 177.140 175.800 -0.011 0.000 1.118 200 F CA -0.514 57.520 58.000 0.056 0.000 1.307 200 F CB 0.174 39.224 39.000 0.084 0.000 0.986 200 F HN -0.060 nan 8.300 nan 0.000 0.522 201 S N -0.220 115.471 115.700 -0.015 0.000 2.806 201 S HA 0.395 4.865 4.470 -0.000 0.000 0.306 201 S C 0.956 175.426 174.600 -0.216 0.000 1.167 201 S CA -1.016 57.133 58.200 -0.084 0.000 0.847 201 S CB 1.363 64.515 63.200 -0.080 0.000 1.216 201 S HN 0.288 nan 8.310 nan 0.000 0.532 202 R N 0.091 120.468 120.500 -0.204 0.000 2.280 202 R HA 0.174 4.514 4.340 -0.000 0.000 0.207 202 R C 1.352 177.521 176.300 -0.217 0.000 1.043 202 R CA 0.848 56.804 56.100 -0.239 0.000 1.006 202 R CB -1.022 29.139 30.300 -0.232 0.000 0.885 202 R HN 0.635 nan 8.270 nan 0.000 0.467 203 L N 1.632 122.643 121.223 -0.354 0.000 2.447 203 L HA -0.135 4.205 4.340 -0.000 0.000 0.225 203 L C 1.988 178.304 176.870 -0.924 0.000 1.148 203 L CA 0.712 55.206 54.840 -0.575 0.000 0.808 203 L CB -0.732 40.760 42.059 -0.945 0.000 0.928 203 L HN 0.285 nan 8.230 nan 0.000 0.448 204 I N -2.317 117.760 120.570 -0.821 0.000 2.700 204 I HA -0.264 3.906 4.170 -0.000 0.000 0.261 204 I C 2.570 178.502 176.117 -0.308 0.000 1.219 204 I CA 1.384 62.292 61.300 -0.654 0.000 1.463 204 I CB -1.331 35.896 38.000 -1.288 0.000 1.092 204 I HN 0.295 nan 8.210 nan 0.000 0.452 205 H N 1.594 120.460 119.070 -0.340 0.000 2.489 205 H HA -0.052 4.504 4.556 -0.000 0.000 0.293 205 H C 1.971 177.349 175.328 0.085 0.000 1.066 205 H CA 1.671 57.676 56.048 -0.071 0.000 1.305 205 H CB -0.917 28.799 29.762 -0.078 0.000 1.386 205 H HN 0.459 nan 8.280 nan 0.000 0.551 206 I N -0.187 120.153 120.570 -0.384 0.000 2.286 206 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 206 I C 2.151 178.282 176.117 0.023 0.000 1.115 206 I CA 1.390 62.511 61.300 -0.299 0.000 1.392 206 I CB -0.541 37.288 38.000 -0.285 0.000 1.065 206 I HN 0.174 nan 8.210 nan 0.000 0.418 207 W N 0.782 122.208 121.300 0.210 0.000 2.364 207 W HA -0.174 4.486 4.660 -0.000 0.000 0.281 207 W C 2.382 179.029 176.519 0.213 0.000 1.219 207 W CA 0.774 58.281 57.345 0.270 0.000 1.220 207 W CB -0.254 29.513 29.460 0.510 0.000 1.127 207 W HN -0.033 nan 8.180 nan 0.000 0.556 208 S N -0.009 115.991 115.700 0.501 0.000 2.671 208 S HA 0.031 4.501 4.470 -0.000 0.000 0.220 208 S C 0.496 175.208 174.600 0.187 0.000 0.951 208 S CA -0.299 58.114 58.200 0.355 0.000 0.932 208 S CB -0.406 63.065 63.200 0.452 0.000 0.777 208 S HN -0.007 nan 8.310 nan 0.000 0.508 209 V N 5.451 125.434 119.914 0.115 0.000 2.555 209 V HA 0.044 4.164 4.120 -0.000 0.000 0.299 209 V C -1.863 174.269 176.094 0.064 0.000 1.012 209 V CA -1.297 61.029 62.300 0.045 0.000 1.180 209 V CB 0.411 32.220 31.823 -0.023 0.000 0.887 209 V HN 0.196 nan 8.190 nan 0.000 0.476 210 P HA 0.024 nan 4.420 nan 0.000 0.237 210 P C 1.021 178.383 177.300 0.103 0.000 1.701 210 P CA 0.542 63.688 63.100 0.076 0.000 0.955 210 P CB 0.119 31.842 31.700 0.039 0.000 1.937 211 V N 0.678 120.637 119.914 0.076 0.000 2.295 211 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 211 V C 2.283 178.420 176.094 0.072 0.000 1.049 211 V CA 2.106 64.444 62.300 0.064 0.000 1.024 211 V CB -1.730 30.116 31.823 0.037 0.000 0.648 211 V HN 0.304 nan 8.190 nan 0.000 0.447 212 E N 0.326 120.569 120.200 0.073 0.000 2.331 212 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 212 E C 1.981 178.632 176.600 0.086 0.000 1.008 212 E CA 1.777 58.212 56.400 0.059 0.000 0.843 212 E CB -1.133 28.597 29.700 0.049 0.000 0.761 212 E HN 0.780 nan 8.360 nan 0.000 0.507 213 Y N 1.291 121.590 120.300 -0.002 0.000 2.224 213 Y HA -0.117 4.433 4.550 -0.000 0.000 0.289 213 Y C 1.745 177.630 175.900 -0.025 0.000 1.146 213 Y CA 1.328 59.426 58.100 -0.003 0.000 1.182 213 Y CB 0.052 38.523 38.460 0.018 0.000 0.983 213 Y HN 0.035 nan 8.280 nan 0.000 0.524 214 L N -0.161 121.020 121.223 -0.071 0.000 2.349 214 L HA -0.181 4.159 4.340 -0.000 0.000 0.220 214 L C 1.660 178.406 176.870 -0.207 0.000 1.130 214 L CA 1.840 56.581 54.840 -0.164 0.000 0.791 214 L CB -0.623 41.407 42.059 -0.048 0.000 0.918 214 L HN 0.443 nan 8.230 nan 0.000 0.444 215 T N -4.973 109.479 114.554 -0.171 0.000 3.170 215 T HA 0.136 4.486 4.350 -0.000 0.000 0.288 215 T C 0.592 175.191 174.700 -0.168 0.000 0.992 215 T CA -0.511 61.493 62.100 -0.159 0.000 0.909 215 T CB 0.232 69.045 68.868 -0.092 0.000 1.133 215 T HN 0.053 nan 8.240 nan 0.000 0.530 216 R N 1.907 122.287 120.500 -0.201 0.000 2.441 216 R HA 0.347 4.687 4.340 -0.000 0.000 0.284 216 R C -0.244 175.927 176.300 -0.215 0.000 1.070 216 R CA -0.629 55.385 56.100 -0.142 0.000 1.047 216 R CB 0.558 30.835 30.300 -0.038 0.000 1.016 216 R HN 0.049 nan 8.270 nan 0.000 0.477 217 K N 3.079 123.404 120.400 -0.126 0.000 2.355 217 K HA -0.069 4.251 4.320 -0.000 0.000 0.270 217 K C 0.948 177.517 176.600 -0.052 0.000 1.003 217 K CA 0.408 56.622 56.287 -0.121 0.000 0.957 217 K CB 0.311 32.788 32.500 -0.038 0.000 0.939 217 K HN 0.641 nan 8.250 nan 0.000 0.482 218 Y N 0.592 120.884 120.300 -0.013 0.000 2.114 218 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 218 Y C 1.104 177.026 175.900 0.037 0.000 1.143 218 Y CA 0.834 58.944 58.100 0.017 0.000 1.135 218 Y CB 0.375 38.842 38.460 0.010 0.000 0.980 218 Y HN 0.379 nan 8.280 nan 0.000 0.499 219 Q N 1.110 121.030 119.800 0.199 0.000 2.261 219 Q HA 0.349 4.689 4.340 -0.000 0.000 0.252 219 Q C -0.985 175.063 176.000 0.081 0.000 0.915 219 Q CA 0.156 56.029 55.803 0.116 0.000 0.915 219 Q CB 1.573 30.360 28.738 0.082 0.000 1.204 219 Q HN 0.326 nan 8.270 nan 0.000 0.421 220 L N 2.059 123.322 121.223 0.068 0.000 2.362 220 L HA 0.636 4.976 4.340 -0.000 0.000 0.275 220 L C -0.596 176.293 176.870 0.032 0.000 0.998 220 L CA -1.007 53.861 54.840 0.047 0.000 0.820 220 L CB 1.990 44.079 42.059 0.049 0.000 1.270 220 L HN 0.195 nan 8.230 nan 0.000 0.415 221 V N 3.407 123.335 119.914 0.023 0.000 2.638 221 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 221 V C -0.306 175.794 176.094 0.010 0.000 1.052 221 V CA -0.671 61.639 62.300 0.017 0.000 0.885 221 V CB 2.366 34.200 31.823 0.018 0.000 0.999 221 V HN 0.684 nan 8.190 nan 0.000 0.424 222 R N 2.728 123.232 120.500 0.006 0.000 2.294 222 R HA 0.750 5.090 4.340 -0.000 0.000 0.319 222 R C 0.101 176.410 176.300 0.014 0.000 0.984 222 R CA -0.333 55.766 56.100 -0.002 0.000 0.861 222 R CB 1.933 32.224 30.300 -0.015 0.000 1.104 222 R HN 0.854 nan 8.270 nan 0.000 0.451 223 A N 3.289 126.124 122.820 0.025 0.000 2.327 223 A HA 0.240 4.560 4.320 -0.000 0.000 0.255 223 A C 0.124 177.751 177.584 0.072 0.000 1.099 223 A CA -0.408 51.657 52.037 0.046 0.000 0.801 223 A CB 0.340 19.374 19.000 0.056 0.000 1.062 223 A HN 0.707 nan 8.150 nan 0.000 0.496 224 R N 0.058 120.597 120.500 0.065 0.000 2.585 224 R HA 0.296 4.636 4.340 -0.000 0.000 0.275 224 R C -0.300 176.076 176.300 0.128 0.000 1.018 224 R CA 0.719 56.860 56.100 0.069 0.000 1.072 224 R CB 0.058 30.379 30.300 0.034 0.000 0.953 224 R HN 0.874 nan 8.270 nan 0.000 0.419 225 H N 0.000 119.068 119.070 -0.003 0.000 2.539 225 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 225 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 225 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496