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 3ou2_1_A DATA FIRST_RESID 3 DATA SEQUENCE TSHGLIESQL SYYRARASEY DATFVPYMDS AAPAALERLR AGNIRGDVLE DATA SEQUENCE LASGTGYWTR HLSGLADRVT ALDGSAEMIA EAGRHGLDNV EFRQQDLFDW DATA SEQUENCE TPDRQWDAVF FAHWLAHVPD DRFEAFWESV RSAVAPGGVV EFVDVTDHXX DATA SEQUENCE XXXXXXXXXX EVAVRRTLQD GRSFRIVKVF RSPAELTERL TALGWSCSVD DATA SEQUENCE EVHPGFLYAT CRPGPR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.656 174.700 -0.073 0.000 1.109 3 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 3 T CB 0.000 68.785 68.868 -0.138 0.000 0.612 4 S N 1.618 117.280 115.700 -0.063 0.000 2.652 4 S HA 0.326 4.796 4.470 -0.000 0.000 0.270 4 S C 1.073 175.655 174.600 -0.029 0.000 1.243 4 S CA -0.546 57.639 58.200 -0.024 0.000 0.999 4 S CB 0.803 63.995 63.200 -0.012 0.000 0.973 4 S HN 0.906 nan 8.310 nan 0.000 0.544 5 H N 1.667 120.704 119.070 -0.054 0.000 2.421 5 H HA -0.068 4.488 4.556 -0.000 0.000 0.298 5 H C 2.012 177.326 175.328 -0.024 0.000 1.087 5 H CA 1.742 57.766 56.048 -0.040 0.000 1.330 5 H CB -0.787 28.970 29.762 -0.009 0.000 1.388 5 H HN 0.864 nan 8.280 nan 0.000 0.526 6 G N 1.551 110.343 108.800 -0.014 0.000 2.476 6 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 6 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 6 G C 1.806 176.653 174.900 -0.088 0.000 1.164 6 G CA 0.912 45.986 45.100 -0.043 0.000 0.768 6 G HN 0.424 nan 8.290 nan 0.000 0.560 7 L N 0.754 121.922 121.223 -0.093 0.000 2.017 7 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 7 L C 2.702 179.506 176.870 -0.110 0.000 1.073 7 L CA 1.360 56.146 54.840 -0.090 0.000 0.745 7 L CB -0.505 41.493 42.059 -0.102 0.000 0.894 7 L HN 0.279 nan 8.230 nan 0.000 0.432 8 I N -0.308 120.141 120.570 -0.202 0.000 2.163 8 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 8 I C 2.514 178.568 176.117 -0.106 0.000 1.085 8 I CA 1.640 62.819 61.300 -0.201 0.000 1.347 8 I CB -0.337 37.464 38.000 -0.332 0.000 1.044 8 I HN 0.389 nan 8.210 nan 0.000 0.408 9 E N 0.634 120.688 120.200 -0.243 0.000 2.072 9 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 9 E C 2.214 178.830 176.600 0.026 0.000 0.985 9 E CA 1.681 57.993 56.400 -0.146 0.000 0.801 9 E CB -0.215 29.338 29.700 -0.245 0.000 0.750 9 E HN 0.253 nan 8.360 nan 0.000 0.452 10 S N -0.305 115.419 115.700 0.040 0.000 2.359 10 S HA -0.282 4.188 4.470 -0.000 0.000 0.224 10 S C 2.065 176.807 174.600 0.237 0.000 1.035 10 S CA 1.824 60.126 58.200 0.169 0.000 1.018 10 S CB -0.457 62.807 63.200 0.107 0.000 0.876 10 S HN 0.525 nan 8.310 nan 0.000 0.448 11 Q N -0.192 119.694 119.800 0.144 0.000 2.096 11 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 11 Q C 2.183 178.335 176.000 0.252 0.000 0.982 11 Q CA 1.825 57.732 55.803 0.173 0.000 0.850 11 Q CB -0.384 28.463 28.738 0.181 0.000 0.901 11 Q HN 0.538 nan 8.270 nan 0.000 0.422 12 L N 0.524 121.877 121.223 0.217 0.000 2.056 12 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 12 L C 2.201 179.158 176.870 0.146 0.000 1.078 12 L CA 2.038 57.001 54.840 0.205 0.000 0.749 12 L CB -0.729 41.414 42.059 0.140 0.000 0.901 12 L HN 0.152 nan 8.230 nan 0.000 0.433 13 S N -1.365 114.419 115.700 0.140 0.000 2.383 13 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 13 S C 1.827 176.364 174.600 -0.106 0.000 1.030 13 S CA 1.496 59.779 58.200 0.139 0.000 1.002 13 S CB -0.694 62.700 63.200 0.325 0.000 0.829 13 S HN 0.666 nan 8.310 nan 0.000 0.467 14 Y N 1.146 121.121 120.300 -0.542 0.000 2.128 14 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 14 Y C 1.878 177.347 175.900 -0.718 0.000 1.154 14 Y CA 1.535 58.901 58.100 -1.224 0.000 1.149 14 Y CB -0.619 37.216 38.460 -1.042 0.000 0.976 14 Y HN 0.297 nan 8.280 nan 0.000 0.505 15 Y N -0.152 120.014 120.300 -0.223 0.000 2.314 15 Y HA -0.121 4.430 4.550 0.000 0.000 0.293 15 Y C 2.585 178.350 175.900 -0.226 0.000 1.129 15 Y CA 1.263 59.225 58.100 -0.231 0.000 1.201 15 Y CB -0.261 38.134 38.460 -0.107 0.000 0.999 15 Y HN -0.017 nan 8.280 nan 0.000 0.541 16 R N -0.062 120.410 120.500 -0.047 0.000 2.091 16 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 16 R C 2.470 178.709 176.300 -0.102 0.000 1.136 16 R CA 1.305 57.372 56.100 -0.055 0.000 0.959 16 R CB -0.623 29.670 30.300 -0.013 0.000 0.856 16 R HN 0.333 nan 8.270 nan 0.000 0.437 17 A N 0.794 123.503 122.820 -0.186 0.000 1.969 17 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 17 A C 1.933 179.387 177.584 -0.217 0.000 1.169 17 A CA 0.958 52.886 52.037 -0.181 0.000 0.635 17 A CB -0.079 18.799 19.000 -0.204 0.000 0.810 17 A HN 0.086 nan 8.150 nan 0.000 0.445 18 R N -0.663 119.642 120.500 -0.326 0.000 2.280 18 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 18 R C 2.162 178.436 176.300 -0.045 0.000 0.935 18 R CA 0.832 56.782 56.100 -0.250 0.000 1.033 18 R CB -0.767 29.256 30.300 -0.462 0.000 0.964 18 R HN 0.497 nan 8.270 nan 0.000 0.489 19 A N 1.503 124.296 122.820 -0.045 0.000 1.903 19 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 19 A C 2.225 179.826 177.584 0.029 0.000 1.191 19 A CA 2.446 54.475 52.037 -0.014 0.000 0.638 19 A CB -0.590 18.371 19.000 -0.065 0.000 0.823 19 A HN 0.427 nan 8.150 nan 0.000 0.451 20 S N -0.561 115.141 115.700 0.003 0.000 2.447 20 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 20 S C 1.265 175.888 174.600 0.039 0.000 1.006 20 S CA 1.288 59.494 58.200 0.011 0.000 0.957 20 S CB -0.264 62.931 63.200 -0.008 0.000 0.773 20 S HN 0.704 nan 8.310 nan 0.000 0.507 21 E N -0.738 119.492 120.200 0.049 0.000 2.498 21 E HA 0.175 4.525 4.350 -0.000 0.000 0.203 21 E C 0.853 177.512 176.600 0.099 0.000 1.013 21 E CA -0.270 56.162 56.400 0.054 0.000 0.927 21 E CB -0.047 29.662 29.700 0.015 0.000 1.012 21 E HN 0.653 nan 8.360 nan 0.000 0.482 22 Y N 2.381 122.693 120.300 0.021 0.000 2.128 22 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 22 Y C 1.656 177.641 175.900 0.141 0.000 1.154 22 Y CA 1.967 60.106 58.100 0.066 0.000 1.149 22 Y CB 0.159 38.648 38.460 0.048 0.000 0.976 22 Y HN -0.045 nan 8.280 nan 0.000 0.505 23 D N 0.011 120.581 120.400 0.284 0.000 2.144 23 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 23 D C 2.270 178.658 176.300 0.147 0.000 0.984 23 D CA 1.348 55.507 54.000 0.264 0.000 0.834 23 D CB -0.596 40.370 40.800 0.276 0.000 0.955 23 D HN 0.491 nan 8.370 nan 0.000 0.465 24 A N -0.013 122.863 122.820 0.093 0.000 1.940 24 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 24 A C 2.323 179.928 177.584 0.034 0.000 1.176 24 A CA 2.125 54.197 52.037 0.058 0.000 0.631 24 A CB -0.719 18.306 19.000 0.041 0.000 0.814 24 A HN 0.239 nan 8.150 nan 0.000 0.446 25 T N -1.647 112.908 114.554 0.002 0.000 2.852 25 T HA 0.023 4.373 4.350 -0.000 0.000 0.256 25 T C 1.627 176.316 174.700 -0.019 0.000 1.038 25 T CA 1.206 63.290 62.100 -0.027 0.000 1.141 25 T CB -0.328 68.491 68.868 -0.080 0.000 0.869 25 T HN 0.431 nan 8.240 nan 0.000 0.439 26 F N 1.974 121.776 119.950 -0.248 0.000 2.146 26 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 26 F C 2.189 177.968 175.800 -0.036 0.000 1.096 26 F CA 0.658 58.526 58.000 -0.220 0.000 1.275 26 F CB -0.534 38.154 39.000 -0.519 0.000 1.008 26 F HN -0.125 nan 8.300 nan 0.000 0.480 27 V N 2.222 122.163 119.914 0.045 0.000 2.255 27 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 27 V C -0.326 175.725 176.094 -0.072 0.000 1.051 27 V CA 2.506 64.834 62.300 0.046 0.000 1.018 27 V CB -2.077 29.864 31.823 0.196 0.000 0.641 27 V HN 0.258 nan 8.190 nan 0.000 0.445 28 P HA -0.184 nan 4.420 nan 0.000 0.221 28 P C 1.569 178.826 177.300 -0.073 0.000 1.150 28 P CA 1.437 64.512 63.100 -0.042 0.000 0.800 28 P CB -0.151 31.549 31.700 0.001 0.000 0.787 29 Y N 0.748 120.919 120.300 -0.215 0.000 2.181 29 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 29 Y C 2.289 178.005 175.900 -0.306 0.000 1.146 29 Y CA 1.727 59.696 58.100 -0.218 0.000 1.164 29 Y CB -0.728 37.592 38.460 -0.234 0.000 0.982 29 Y HN -0.201 nan 8.280 nan 0.000 0.515 30 M N 0.381 119.576 119.600 -0.675 0.000 2.541 30 M HA 0.059 4.539 4.480 -0.000 0.000 0.252 30 M C 1.413 177.408 176.300 -0.509 0.000 1.125 30 M CA 1.176 56.007 55.300 -0.782 0.000 1.091 30 M CB -0.442 31.559 32.600 -0.998 0.000 1.420 30 M HN 0.355 nan 8.290 nan 0.000 0.486 31 D N -0.848 119.346 120.400 -0.343 0.000 2.116 31 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 31 D C 1.616 177.750 176.300 -0.278 0.000 0.998 31 D CA 1.951 55.820 54.000 -0.219 0.000 0.836 31 D CB 0.150 40.871 40.800 -0.132 0.000 0.951 31 D HN 0.346 nan 8.370 nan 0.000 0.449 32 S N -0.758 114.733 115.700 -0.348 0.000 2.383 32 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 32 S C 1.923 176.036 174.600 -0.811 0.000 1.026 32 S CA 1.015 58.964 58.200 -0.419 0.000 0.981 32 S CB -0.215 62.827 63.200 -0.262 0.000 0.818 32 S HN 0.473 nan 8.310 nan 0.000 0.472 33 A N 0.781 123.034 122.820 -0.944 0.000 2.178 33 A HA 0.539 4.859 4.320 -0.000 0.000 0.211 33 A C 2.144 179.464 177.584 -0.441 0.000 1.157 33 A CA 0.929 52.385 52.037 -0.969 0.000 0.780 33 A CB -0.562 17.649 19.000 -1.314 0.000 0.828 33 A HN 0.437 nan 8.150 nan 0.000 0.476 34 A N 1.228 123.854 122.820 -0.323 0.000 1.883 34 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 34 A C 0.182 177.716 177.584 -0.084 0.000 1.186 34 A CA 1.903 53.871 52.037 -0.115 0.000 0.624 34 A CB -1.562 17.387 19.000 -0.085 0.000 0.822 34 A HN 0.436 nan 8.150 nan 0.000 0.444 35 P HA -0.116 nan 4.420 nan 0.000 0.215 35 P C 1.756 179.024 177.300 -0.054 0.000 1.153 35 P CA 1.961 65.013 63.100 -0.080 0.000 0.853 35 P CB -0.137 31.516 31.700 -0.077 0.000 0.788 36 A N -0.087 122.705 122.820 -0.047 0.000 1.902 36 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 36 A C 2.319 179.907 177.584 0.006 0.000 1.181 36 A CA 2.110 54.144 52.037 -0.005 0.000 0.623 36 A CB -1.590 17.442 19.000 0.054 0.000 0.818 36 A HN 0.194 nan 8.150 nan 0.000 0.443 37 A N -0.272 122.596 122.820 0.079 0.000 1.898 37 A HA 0.001 4.320 4.320 -0.000 0.000 0.216 37 A C 2.130 179.797 177.584 0.140 0.000 1.181 37 A CA 1.413 53.587 52.037 0.228 0.000 0.620 37 A CB -0.586 18.693 19.000 0.464 0.000 0.819 37 A HN 0.460 nan 8.150 nan 0.000 0.442 38 L N -0.674 120.587 121.223 0.064 0.000 2.201 38 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 38 L C 2.535 179.352 176.870 -0.088 0.000 1.105 38 L CA 1.177 55.990 54.840 -0.045 0.000 0.775 38 L CB -0.539 41.426 42.059 -0.156 0.000 0.913 38 L HN 0.496 nan 8.230 nan 0.000 0.440 39 E N -0.202 119.940 120.200 -0.096 0.000 2.051 39 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 39 E C 2.362 178.849 176.600 -0.188 0.000 0.991 39 E CA 0.849 57.180 56.400 -0.114 0.000 0.799 39 E CB 0.054 29.698 29.700 -0.093 0.000 0.748 39 E HN 0.312 nan 8.360 nan 0.000 0.449 40 R N 0.486 120.781 120.500 -0.341 0.000 2.092 40 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 40 R C 2.427 178.434 176.300 -0.489 0.000 1.119 40 R CA 0.490 56.212 56.100 -0.630 0.000 0.970 40 R CB -0.710 28.727 30.300 -1.437 0.000 0.864 40 R HN 0.177 nan 8.270 nan 0.000 0.440 41 L N 1.114 122.172 121.223 -0.275 0.000 2.079 41 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 41 L C 1.768 178.606 176.870 -0.052 0.000 1.081 41 L CA 1.790 56.613 54.840 -0.029 0.000 0.752 41 L CB -0.085 41.982 42.059 0.012 0.000 0.896 41 L HN -0.021 nan 8.230 nan 0.000 0.433 42 R N -1.084 119.371 120.500 -0.074 0.000 2.334 42 R HA 0.215 4.555 4.340 -0.000 0.000 0.220 42 R C 1.874 178.147 176.300 -0.045 0.000 0.917 42 R CA 0.473 56.545 56.100 -0.047 0.000 1.073 42 R CB -0.147 30.128 30.300 -0.041 0.000 1.056 42 R HN 0.358 nan 8.270 nan 0.000 0.506 43 A N 0.429 123.210 122.820 -0.066 0.000 2.168 43 A HA 0.108 4.428 4.320 -0.000 0.000 0.215 43 A C 1.549 179.120 177.584 -0.020 0.000 1.152 43 A CA 1.292 53.296 52.037 -0.055 0.000 0.716 43 A CB -0.044 18.902 19.000 -0.089 0.000 0.794 43 A HN 0.446 nan 8.150 nan 0.000 0.465 44 G N -1.663 107.135 108.800 -0.003 0.000 2.273 44 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.162 44 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.162 44 G C 0.619 175.539 174.900 0.033 0.000 1.006 44 G CA 0.328 45.436 45.100 0.013 0.000 0.704 44 G HN 0.323 nan 8.290 nan 0.000 0.487 45 N N 0.267 118.996 118.700 0.049 0.000 2.405 45 N HA 0.147 4.887 4.740 -0.000 0.000 0.175 45 N C 0.865 176.426 175.510 0.085 0.000 1.051 45 N CA 0.331 53.427 53.050 0.077 0.000 0.899 45 N CB 0.200 38.750 38.487 0.105 0.000 1.000 45 N HN 0.336 nan 8.380 nan 0.000 0.451 46 I N 2.546 123.156 120.570 0.068 0.000 2.278 46 I HA 0.169 4.339 4.170 -0.000 0.000 0.300 46 I C 0.095 176.241 176.117 0.047 0.000 1.174 46 I CA 0.339 61.673 61.300 0.057 0.000 1.347 46 I CB -1.104 36.905 38.000 0.015 0.000 1.473 46 I HN -0.127 nan 8.210 nan 0.000 0.595 47 R N 2.226 122.764 120.500 0.063 0.000 2.707 47 R HA 0.665 5.005 4.340 -0.000 0.000 0.272 47 R C 0.394 176.737 176.300 0.071 0.000 1.011 47 R CA -0.301 55.833 56.100 0.055 0.000 0.893 47 R CB 2.383 32.711 30.300 0.047 0.000 1.233 47 R HN 0.649 nan 8.270 nan 0.000 0.464 48 G N 1.570 110.406 108.800 0.061 0.000 2.498 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 48 G C -1.165 173.791 174.900 0.094 0.000 1.170 48 G CA -0.164 44.977 45.100 0.069 0.000 0.944 48 G HN 0.546 nan 8.290 nan 0.000 0.567 49 D N 0.836 121.312 120.400 0.127 0.000 2.280 49 D HA 0.551 5.191 4.640 -0.000 0.000 0.243 49 D C 0.107 176.614 176.300 0.345 0.000 1.129 49 D CA 0.030 54.155 54.000 0.208 0.000 0.848 49 D CB 1.590 42.481 40.800 0.152 0.000 1.107 49 D HN 0.445 nan 8.370 nan 0.000 0.471 50 V N 3.137 123.225 119.914 0.290 0.000 2.555 50 V HA 0.354 4.474 4.120 -0.000 0.000 0.302 50 V C -0.349 175.714 176.094 -0.051 0.000 1.038 50 V CA -0.956 61.438 62.300 0.157 0.000 0.887 50 V CB 1.986 33.855 31.823 0.077 0.000 0.991 50 V HN 0.322 nan 8.190 nan 0.000 0.434 51 L N 4.266 125.293 121.223 -0.326 0.000 2.296 51 L HA 0.617 4.957 4.340 -0.000 0.000 0.286 51 L C -0.227 176.454 176.870 -0.316 0.000 1.023 51 L CA 0.233 54.645 54.840 -0.713 0.000 0.812 51 L CB 1.430 42.701 42.059 -1.312 0.000 1.223 51 L HN 0.810 nan 8.230 nan 0.000 0.421 52 E N 4.970 125.002 120.200 -0.279 0.000 2.171 52 E HA 0.501 4.850 4.350 -0.000 0.000 0.271 52 E C -1.612 174.822 176.600 -0.276 0.000 0.916 52 E CA -0.684 55.644 56.400 -0.120 0.000 0.774 52 E CB 1.212 30.920 29.700 0.014 0.000 1.128 52 E HN 0.697 nan 8.360 nan 0.000 0.403 53 L N 2.987 124.056 121.223 -0.256 0.000 2.325 53 L HA 0.573 4.913 4.340 -0.000 0.000 0.278 53 L C 0.247 176.805 176.870 -0.521 0.000 1.023 53 L CA -0.737 53.777 54.840 -0.543 0.000 0.811 53 L CB 1.682 43.310 42.059 -0.717 0.000 1.249 53 L HN 0.885 nan 8.230 nan 0.000 0.431 54 A N 1.620 124.017 122.820 -0.705 0.000 2.578 54 A HA -0.181 4.138 4.320 -0.000 0.000 0.298 54 A C 1.390 178.808 177.584 -0.277 0.000 1.472 54 A CA 0.757 52.436 52.037 -0.598 0.000 0.734 54 A CB -1.843 16.735 19.000 -0.704 0.000 1.091 54 A HN 0.955 nan 8.150 nan 0.000 0.426 55 S N -0.583 115.009 115.700 -0.180 0.000 2.474 55 S HA 0.298 4.768 4.470 -0.000 0.000 0.235 55 S C 2.487 177.086 174.600 -0.001 0.000 0.997 55 S CA 1.182 59.390 58.200 0.014 0.000 0.949 55 S CB -0.625 62.651 63.200 0.126 0.000 0.766 55 S HN 2.668 nan 8.310 nan 0.000 0.517 56 G N 2.050 110.748 108.800 -0.170 0.000 2.622 56 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.307 56 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.307 56 G C 0.898 175.671 174.900 -0.212 0.000 1.226 56 G CA 1.664 46.576 45.100 -0.313 0.000 0.997 56 G HN 1.191 nan 8.290 nan 0.000 0.551 57 T N -1.166 113.271 114.554 -0.195 0.000 3.129 57 T HA 0.453 4.803 4.350 -0.000 0.000 0.251 57 T C 2.189 177.000 174.700 0.186 0.000 1.117 57 T CA 1.412 63.504 62.100 -0.014 0.000 1.034 57 T CB 0.070 68.992 68.868 0.090 0.000 0.968 57 T HN 2.740 nan 8.240 nan 0.000 0.526 58 G N 0.699 109.618 108.800 0.197 0.000 2.136 58 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.242 58 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.242 58 G C 0.248 175.214 174.900 0.111 0.000 0.989 58 G CA 0.296 45.541 45.100 0.241 0.000 0.682 58 G HN 0.593 nan 8.290 nan 0.000 0.522 59 Y N -0.440 119.912 120.300 0.086 0.000 2.128 59 Y HA -0.087 4.462 4.550 -0.000 0.000 0.284 59 Y C 2.439 178.263 175.900 -0.126 0.000 1.154 59 Y CA 2.789 60.869 58.100 -0.033 0.000 1.149 59 Y CB -0.127 38.340 38.460 0.012 0.000 0.976 59 Y HN 0.388 nan 8.280 nan 0.000 0.505 60 W N -0.684 120.881 121.300 0.442 0.000 2.576 60 W HA 0.014 4.674 4.660 -0.000 0.000 0.275 60 W C 2.451 179.042 176.519 0.120 0.000 1.241 60 W CA 1.224 58.774 57.345 0.342 0.000 1.328 60 W CB -0.801 28.938 29.460 0.465 0.000 1.092 60 W HN -0.160 nan 8.180 nan 0.000 0.586 61 T N 0.557 115.273 114.554 0.271 0.000 2.720 61 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 61 T C 1.760 176.444 174.700 -0.028 0.000 1.037 61 T CA 1.650 63.822 62.100 0.119 0.000 1.144 61 T CB -0.365 68.608 68.868 0.175 0.000 0.864 61 T HN 0.143 nan 8.240 nan 0.000 0.444 62 R N 0.222 120.601 120.500 -0.202 0.000 2.096 62 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 62 R C 2.444 178.568 176.300 -0.294 0.000 1.139 62 R CA 1.658 57.539 56.100 -0.364 0.000 0.952 62 R CB -0.280 29.607 30.300 -0.687 0.000 0.854 62 R HN 0.549 nan 8.270 nan 0.000 0.436 63 H N 0.262 119.241 119.070 -0.151 0.000 2.357 63 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 63 H C 2.264 177.545 175.328 -0.078 0.000 1.082 63 H CA 1.630 57.612 56.048 -0.109 0.000 1.342 63 H CB -0.151 29.557 29.762 -0.091 0.000 1.389 63 H HN 0.249 nan 8.280 nan 0.000 0.511 64 L N 0.100 121.355 121.223 0.052 0.000 2.046 64 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 64 L C 2.825 179.686 176.870 -0.014 0.000 1.077 64 L CA 1.180 56.016 54.840 -0.007 0.000 0.747 64 L CB -0.497 41.554 42.059 -0.013 0.000 0.896 64 L HN 0.191 nan 8.230 nan 0.000 0.432 65 S N 0.265 115.946 115.700 -0.031 0.000 2.383 65 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 65 S C 1.944 176.527 174.600 -0.027 0.000 1.030 65 S CA 1.509 59.687 58.200 -0.038 0.000 1.002 65 S CB -0.418 62.752 63.200 -0.050 0.000 0.829 65 S HN 0.537 nan 8.310 nan 0.000 0.467 66 G N 0.245 109.026 108.800 -0.032 0.000 2.534 66 G HA2 0.094 4.054 3.960 -0.000 0.000 0.217 66 G HA3 0.094 4.054 3.960 -0.000 0.000 0.217 66 G C 1.298 176.195 174.900 -0.005 0.000 1.128 66 G CA 0.462 45.549 45.100 -0.022 0.000 0.784 66 G HN 0.533 nan 8.290 nan 0.000 0.542 67 L N -0.260 120.963 121.223 0.000 0.000 2.425 67 L HA 0.408 4.748 4.340 -0.000 0.000 0.215 67 L C 1.628 178.504 176.870 0.011 0.000 1.065 67 L CA 0.087 54.930 54.840 0.006 0.000 0.842 67 L CB 0.126 42.187 42.059 0.004 0.000 1.033 67 L HN 0.185 nan 8.230 nan 0.000 0.474 68 A N -0.442 122.385 122.820 0.011 0.000 2.282 68 A HA 0.255 4.575 4.320 -0.000 0.000 0.319 68 A C 0.233 177.830 177.584 0.022 0.000 1.121 68 A CA -0.504 51.548 52.037 0.025 0.000 0.836 68 A CB 0.553 19.571 19.000 0.031 0.000 1.146 68 A HN 0.066 nan 8.150 nan 0.000 0.494 69 D N -0.300 120.119 120.400 0.032 0.000 2.097 69 D HA 0.006 4.645 4.640 -0.000 0.000 0.197 69 D C 0.698 177.013 176.300 0.026 0.000 0.984 69 D CA 1.518 55.534 54.000 0.027 0.000 0.826 69 D CB 0.123 40.941 40.800 0.030 0.000 0.973 69 D HN 0.435 nan 8.370 nan 0.000 0.460 70 R N -0.309 120.217 120.500 0.043 0.000 2.668 70 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 70 R C -2.019 174.317 176.300 0.060 0.000 1.019 70 R CA -0.697 55.428 56.100 0.042 0.000 0.894 70 R CB 1.554 31.887 30.300 0.054 0.000 1.228 70 R HN -0.241 nan 8.270 nan 0.000 0.460 71 V N 2.723 122.641 119.914 0.007 0.000 2.540 71 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 71 V C -0.529 175.525 176.094 -0.067 0.000 1.035 71 V CA -0.684 61.596 62.300 -0.034 0.000 0.873 71 V CB 2.205 33.963 31.823 -0.107 0.000 0.992 71 V HN 0.854 nan 8.190 nan 0.000 0.428 72 T N 4.159 118.684 114.554 -0.047 0.000 2.758 72 T HA 0.696 5.046 4.350 -0.000 0.000 0.285 72 T C -0.043 174.493 174.700 -0.274 0.000 0.981 72 T CA -0.257 61.784 62.100 -0.098 0.000 0.965 72 T CB 1.362 70.303 68.868 0.122 0.000 0.927 72 T HN 0.922 nan 8.240 nan 0.000 0.448 73 A N 4.445 127.079 122.820 -0.311 0.000 2.311 73 A HA 0.751 5.071 4.320 -0.000 0.000 0.306 73 A C -0.566 176.916 177.584 -0.169 0.000 1.189 73 A CA -0.723 51.151 52.037 -0.270 0.000 0.791 73 A CB 0.510 19.306 19.000 -0.340 0.000 1.172 73 A HN 0.837 nan 8.150 nan 0.000 0.481 74 L N 2.435 123.491 121.223 -0.278 0.000 2.317 74 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 74 L C -0.448 176.220 176.870 -0.336 0.000 1.024 74 L CA -0.567 54.076 54.840 -0.329 0.000 0.810 74 L CB 1.699 43.411 42.059 -0.579 0.000 1.240 74 L HN 0.722 nan 8.230 nan 0.000 0.427 75 D N 1.085 121.328 120.400 -0.261 0.000 2.753 75 D HA 0.216 4.856 4.640 -0.000 0.000 0.224 75 D C 0.433 176.589 176.300 -0.241 0.000 1.213 75 D CA -0.419 53.402 54.000 -0.297 0.000 0.833 75 D CB 2.864 43.532 40.800 -0.220 0.000 1.607 75 D HN 0.626 nan 8.370 nan 0.000 0.463 76 G N 0.794 109.443 108.800 -0.252 0.000 2.572 76 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.216 76 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.216 76 G C 0.627 175.476 174.900 -0.085 0.000 1.133 76 G CA 0.404 45.418 45.100 -0.144 0.000 0.791 76 G HN 0.272 nan 8.290 nan 0.000 0.538 77 S N -0.208 115.428 115.700 -0.106 0.000 2.433 77 S HA 0.595 5.065 4.470 -0.000 0.000 0.310 77 S C 1.353 175.899 174.600 -0.091 0.000 1.097 77 S CA 0.136 58.289 58.200 -0.078 0.000 1.103 77 S CB 1.441 64.595 63.200 -0.077 0.000 0.992 77 S HN 0.331 nan 8.310 nan 0.000 0.469 78 A N 4.620 127.401 122.820 -0.065 0.000 1.933 78 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 78 A C 1.756 179.286 177.584 -0.091 0.000 1.175 78 A CA 1.763 53.758 52.037 -0.070 0.000 0.628 78 A CB -0.719 18.255 19.000 -0.043 0.000 0.814 78 A HN 0.848 nan 8.150 nan 0.000 0.444 79 E N -0.462 119.691 120.200 -0.079 0.000 2.085 79 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 79 E C 2.056 178.586 176.600 -0.117 0.000 0.994 79 E CA 1.473 57.823 56.400 -0.084 0.000 0.801 79 E CB -0.312 29.349 29.700 -0.064 0.000 0.743 79 E HN 0.468 nan 8.360 nan 0.000 0.453 80 M N -0.126 119.391 119.600 -0.138 0.000 2.086 80 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 80 M C 2.378 178.538 176.300 -0.234 0.000 1.067 80 M CA 1.340 56.529 55.300 -0.185 0.000 1.116 80 M CB -0.699 31.773 32.600 -0.214 0.000 1.348 80 M HN 0.153 nan 8.290 nan 0.000 0.407 81 I N 0.172 120.592 120.570 -0.250 0.000 2.208 81 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 81 I C 2.597 178.463 176.117 -0.418 0.000 1.097 81 I CA 1.228 62.287 61.300 -0.403 0.000 1.363 81 I CB -0.584 37.259 38.000 -0.261 0.000 1.051 81 I HN 0.220 nan 8.210 nan 0.000 0.413 82 A N 0.402 123.075 122.820 -0.245 0.000 1.908 82 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 82 A C 2.239 179.707 177.584 -0.193 0.000 1.181 82 A CA 1.609 53.532 52.037 -0.189 0.000 0.627 82 A CB -0.444 18.484 19.000 -0.120 0.000 0.818 82 A HN 0.352 nan 8.150 nan 0.000 0.445 83 E N -0.078 120.014 120.200 -0.180 0.000 2.077 83 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 83 E C 2.297 178.785 176.600 -0.186 0.000 0.989 83 E CA 1.267 57.576 56.400 -0.151 0.000 0.800 83 E CB -0.649 28.990 29.700 -0.101 0.000 0.746 83 E HN 0.589 nan 8.360 nan 0.000 0.452 84 A N 1.022 123.692 122.820 -0.250 0.000 2.019 84 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 84 A C 2.417 179.882 177.584 -0.198 0.000 1.164 84 A CA 1.564 53.479 52.037 -0.204 0.000 0.644 84 A CB -0.877 17.829 19.000 -0.491 0.000 0.805 84 A HN 0.319 nan 8.150 nan 0.000 0.449 85 G N -0.585 108.025 108.800 -0.315 0.000 2.470 85 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 85 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 85 G C 1.582 176.434 174.900 -0.081 0.000 1.121 85 G CA 0.842 45.854 45.100 -0.147 0.000 0.766 85 G HN 0.580 nan 8.290 nan 0.000 0.553 86 R N -0.236 120.163 120.500 -0.169 0.000 2.159 86 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 86 R C 1.962 178.143 176.300 -0.199 0.000 1.131 86 R CA 1.122 57.098 56.100 -0.207 0.000 0.982 86 R CB -0.290 29.836 30.300 -0.290 0.000 0.868 86 R HN 0.435 nan 8.270 nan 0.000 0.453 87 H N -0.770 118.301 119.070 0.002 0.000 2.524 87 H HA 0.050 4.606 4.556 -0.000 0.000 0.282 87 H C 1.080 176.420 175.328 0.020 0.000 1.016 87 H CA 1.052 57.106 56.048 0.009 0.000 1.270 87 H CB 0.094 29.871 29.762 0.025 0.000 1.394 87 H HN 0.491 nan 8.280 nan 0.000 0.568 88 G N 1.466 110.341 108.800 0.126 0.000 2.323 88 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 88 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 88 G C 0.052 175.012 174.900 0.100 0.000 1.040 88 G CA 0.079 45.234 45.100 0.092 0.000 0.942 88 G HN 0.304 nan 8.290 nan 0.000 0.506 89 L N 0.026 121.335 121.223 0.144 0.000 2.369 89 L HA 0.269 4.609 4.340 -0.000 0.000 0.279 89 L C 0.986 177.895 176.870 0.065 0.000 1.108 89 L CA -0.732 54.164 54.840 0.092 0.000 0.852 89 L CB 0.732 42.847 42.059 0.093 0.000 1.169 89 L HN 0.008 nan 8.230 nan 0.000 0.452 90 D N 1.381 121.803 120.400 0.035 0.000 2.317 90 D HA -0.084 4.556 4.640 -0.000 0.000 0.211 90 D C 1.156 177.462 176.300 0.011 0.000 0.966 90 D CA 0.818 54.834 54.000 0.027 0.000 0.876 90 D CB 0.129 40.941 40.800 0.020 0.000 0.927 90 D HN 0.595 nan 8.370 nan 0.000 0.519 91 N N 0.201 118.898 118.700 -0.005 0.000 2.321 91 N HA 0.014 4.754 4.740 -0.000 0.000 0.242 91 N C -0.750 174.728 175.510 -0.053 0.000 1.141 91 N CA -0.149 52.891 53.050 -0.017 0.000 0.864 91 N CB 0.348 38.829 38.487 -0.009 0.000 1.100 91 N HN -0.193 nan 8.380 nan 0.000 0.510 92 V N 0.350 120.209 119.914 -0.092 0.000 2.487 92 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 92 V C -0.280 175.658 176.094 -0.260 0.000 1.028 92 V CA -0.906 61.246 62.300 -0.246 0.000 0.860 92 V CB 2.051 33.621 31.823 -0.421 0.000 0.991 92 V HN 0.235 nan 8.190 nan 0.000 0.427 93 E N 3.912 123.960 120.200 -0.253 0.000 2.113 93 E HA 0.471 4.821 4.350 -0.000 0.000 0.273 93 E C -1.521 174.924 176.600 -0.258 0.000 0.924 93 E CA -0.540 55.771 56.400 -0.149 0.000 0.764 93 E CB 0.886 30.571 29.700 -0.025 0.000 1.104 93 E HN 0.514 nan 8.360 nan 0.000 0.406 94 F N 3.291 123.238 119.950 -0.005 0.000 2.394 94 F HA 0.433 4.960 4.527 0.000 0.000 0.340 94 F C 0.643 176.422 175.800 -0.035 0.000 1.105 94 F CA -0.413 57.566 58.000 -0.034 0.000 1.124 94 F CB 1.143 40.122 39.000 -0.035 0.000 1.145 94 F HN 0.256 nan 8.300 nan 0.000 0.505 95 R N 1.650 122.216 120.500 0.110 0.000 2.628 95 R HA 0.262 4.602 4.340 -0.000 0.000 0.288 95 R C -1.060 175.235 176.300 -0.008 0.000 0.980 95 R CA -1.064 55.063 56.100 0.044 0.000 0.891 95 R CB 2.235 32.547 30.300 0.020 0.000 1.188 95 R HN 0.611 nan 8.270 nan 0.000 0.450 96 Q N 2.623 122.418 119.800 -0.008 0.000 2.293 96 Q HA 0.081 4.420 4.340 -0.000 0.000 0.263 96 Q C -1.080 174.889 176.000 -0.052 0.000 1.002 96 Q CA 0.202 55.980 55.803 -0.041 0.000 0.910 96 Q CB 0.953 29.678 28.738 -0.022 0.000 1.185 96 Q HN 0.395 nan 8.270 nan 0.000 0.401 97 Q N 3.111 122.845 119.800 -0.110 0.000 2.281 97 Q HA 0.158 4.498 4.340 -0.000 0.000 0.263 97 Q C -1.941 173.972 176.000 -0.145 0.000 0.989 97 Q CA -0.610 55.125 55.803 -0.112 0.000 0.852 97 Q CB 1.557 30.173 28.738 -0.204 0.000 1.337 97 Q HN 0.610 nan 8.270 nan 0.000 0.418 98 D N 4.197 124.577 120.400 -0.034 0.000 2.346 98 D HA 0.081 4.721 4.640 -0.000 0.000 0.260 98 D C 0.553 176.843 176.300 -0.016 0.000 1.252 98 D CA 0.193 54.197 54.000 0.006 0.000 0.895 98 D CB 0.868 41.749 40.800 0.134 0.000 1.097 98 D HN 0.829 nan 8.370 nan 0.000 0.489 99 L N 3.387 124.475 121.223 -0.224 0.000 2.362 99 L HA -0.113 4.227 4.340 -0.000 0.000 0.219 99 L C 1.541 178.365 176.870 -0.077 0.000 1.134 99 L CA 0.476 55.139 54.840 -0.295 0.000 0.807 99 L CB -0.233 41.358 42.059 -0.781 0.000 0.927 99 L HN 0.410 nan 8.230 nan 0.000 0.447 100 F N -0.673 119.395 119.950 0.198 0.000 2.710 100 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 100 F C 1.659 177.573 175.800 0.191 0.000 1.137 100 F CA 0.512 58.640 58.000 0.212 0.000 1.444 100 F CB -0.109 38.995 39.000 0.174 0.000 1.111 100 F HN 0.065 nan 8.300 nan 0.000 0.580 101 D N -1.889 118.699 120.400 0.314 0.000 2.369 101 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 101 D C -0.049 176.387 176.300 0.226 0.000 1.077 101 D CA 0.052 54.193 54.000 0.235 0.000 0.842 101 D CB -0.077 40.839 40.800 0.194 0.000 0.947 101 D HN 0.204 nan 8.370 nan 0.000 0.509 102 W N 3.199 124.517 121.300 0.031 0.000 2.311 102 W HA 0.317 4.977 4.660 -0.000 0.000 0.310 102 W C -0.258 176.259 176.519 -0.004 0.000 1.274 102 W CA -0.541 56.798 57.345 -0.010 0.000 1.215 102 W CB 0.639 30.053 29.460 -0.076 0.000 1.227 102 W HN -0.256 nan 8.180 nan 0.000 0.523 103 T N 6.084 120.360 114.554 -0.463 0.000 2.881 103 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 103 T C -2.447 171.859 174.700 -0.657 0.000 0.990 103 T CA -1.998 59.715 62.100 -0.645 0.000 0.976 103 T CB 1.561 70.266 68.868 -0.271 0.000 0.970 103 T HN 0.365 nan 8.240 nan 0.000 0.438 104 P HA 0.283 nan 4.420 nan 0.000 0.271 104 P C -0.327 176.940 177.300 -0.056 0.000 1.218 104 P CA -0.154 62.820 63.100 -0.209 0.000 0.780 104 P CB 0.854 32.540 31.700 -0.023 0.000 0.901 105 D N 1.111 121.548 120.400 0.061 0.000 2.479 105 D HA 0.083 4.723 4.640 -0.000 0.000 0.218 105 D C 0.595 176.864 176.300 -0.051 0.000 1.177 105 D CA -0.181 53.819 54.000 -0.000 0.000 0.830 105 D CB 0.360 41.171 40.800 0.018 0.000 1.014 105 D HN 0.500 nan 8.370 nan 0.000 0.503 106 R N -1.604 118.837 120.500 -0.098 0.000 2.844 106 R HA 0.605 4.945 4.340 -0.000 0.000 0.264 106 R C -1.176 174.898 176.300 -0.378 0.000 1.077 106 R CA -0.959 54.956 56.100 -0.308 0.000 0.953 106 R CB 1.044 31.044 30.300 -0.499 0.000 1.272 106 R HN -0.138 nan 8.270 nan 0.000 0.447 107 Q N -0.335 119.168 119.800 -0.495 0.000 2.433 107 Q HA 0.476 4.816 4.340 -0.000 0.000 0.279 107 Q C -1.298 174.483 176.000 -0.364 0.000 1.105 107 Q CA -0.859 54.814 55.803 -0.216 0.000 0.815 107 Q CB 2.727 31.433 28.738 -0.053 0.000 1.403 107 Q HN 0.414 nan 8.270 nan 0.000 0.435 108 W N 0.208 121.553 121.300 0.074 0.000 2.962 108 W HA 0.251 4.911 4.660 -0.000 0.000 0.341 108 W C 0.089 176.654 176.519 0.077 0.000 1.155 108 W CA -0.478 56.911 57.345 0.073 0.000 1.165 108 W CB 1.561 31.073 29.460 0.088 0.000 1.435 108 W HN 0.718 nan 8.180 nan 0.000 0.546 109 D N 0.996 121.573 120.400 0.295 0.000 2.234 109 D HA 0.120 4.760 4.640 -0.000 0.000 0.205 109 D C 0.461 176.886 176.300 0.208 0.000 0.962 109 D CA 1.020 55.138 54.000 0.197 0.000 0.855 109 D CB 0.638 41.522 40.800 0.141 0.000 0.951 109 D HN 0.207 nan 8.370 nan 0.000 0.500 110 A N 0.270 123.231 122.820 0.235 0.000 2.486 110 A HA 0.549 4.869 4.320 -0.000 0.000 0.300 110 A C -1.052 176.639 177.584 0.180 0.000 1.048 110 A CA -0.571 51.584 52.037 0.198 0.000 0.696 110 A CB 2.036 21.131 19.000 0.158 0.000 1.278 110 A HN -0.099 nan 8.150 nan 0.000 0.405 111 V N 1.806 121.820 119.914 0.167 0.000 2.540 111 V HA 0.658 4.778 4.120 -0.000 0.000 0.302 111 V C -0.957 175.189 176.094 0.088 0.000 1.035 111 V CA -0.385 61.978 62.300 0.104 0.000 0.873 111 V CB 1.345 33.253 31.823 0.142 0.000 0.992 111 V HN 0.839 nan 8.190 nan 0.000 0.428 112 F N 6.437 126.328 119.950 -0.098 0.000 2.551 112 F HA 0.907 5.434 4.527 -0.000 0.000 0.316 112 F C -1.163 174.555 175.800 -0.137 0.000 1.089 112 F CA -1.234 56.637 58.000 -0.215 0.000 0.915 112 F CB 1.818 40.745 39.000 -0.123 0.000 1.186 112 F HN 0.473 nan 8.300 nan 0.000 0.456 113 F N 2.774 122.085 119.950 -1.065 0.000 2.608 113 F HA 0.871 5.397 4.527 -0.000 0.000 0.309 113 F C -1.266 173.852 175.800 -1.137 0.000 1.103 113 F CA -1.408 56.084 58.000 -0.847 0.000 0.954 113 F CB 0.997 39.763 39.000 -0.389 0.000 1.267 113 F HN 0.636 nan 8.300 nan 0.000 0.444 114 A N 1.428 123.889 122.820 -0.599 0.000 2.331 114 A HA 0.698 5.018 4.320 -0.000 0.000 0.320 114 A C -0.234 177.303 177.584 -0.079 0.000 1.138 114 A CA -0.709 50.955 52.037 -0.621 0.000 0.790 114 A CB 0.111 18.429 19.000 -1.136 0.000 1.206 114 A HN 1.139 nan 8.150 nan 0.000 0.470 115 H N 0.306 119.475 119.070 0.164 0.000 2.921 115 H HA -0.176 4.380 4.556 -0.000 0.000 0.281 115 H C 0.724 176.263 175.328 0.353 0.000 1.165 115 H CA 1.652 57.883 56.048 0.304 0.000 1.151 115 H CB -1.119 28.906 29.762 0.439 0.000 1.311 115 H HN 0.937 nan 8.280 nan 0.000 0.361 116 W N 0.681 122.036 121.300 0.091 0.000 2.580 116 W HA -0.017 4.643 4.660 -0.000 0.000 0.287 116 W C 1.805 178.229 176.519 -0.159 0.000 1.175 116 W CA 0.523 57.817 57.345 -0.086 0.000 1.409 116 W CB -0.334 28.887 29.460 -0.398 0.000 1.101 116 W HN 0.183 nan 8.180 nan 0.000 0.558 117 L N 2.495 123.466 121.223 -0.420 0.000 2.127 117 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 117 L C 2.528 179.176 176.870 -0.370 0.000 1.089 117 L CA 2.527 57.032 54.840 -0.558 0.000 0.757 117 L CB -1.208 40.680 42.059 -0.285 0.000 0.899 117 L HN 0.031 nan 8.230 nan 0.000 0.434 118 A N -2.207 120.502 122.820 -0.184 0.000 2.172 118 A HA -0.157 4.162 4.320 -0.000 0.000 0.216 118 A C 1.749 179.086 177.584 -0.412 0.000 1.154 118 A CA 1.010 52.941 52.037 -0.177 0.000 0.701 118 A CB -0.836 18.215 19.000 0.084 0.000 0.789 118 A HN 0.655 nan 8.150 nan 0.000 0.465 119 H N -1.149 117.647 119.070 -0.457 0.000 2.539 119 H HA 0.201 4.757 4.556 -0.000 0.000 0.269 119 H C -0.433 174.566 175.328 -0.547 0.000 0.980 119 H CA 0.250 56.001 56.048 -0.495 0.000 1.152 119 H CB 0.249 29.658 29.762 -0.588 0.000 1.407 119 H HN 0.199 nan 8.280 nan 0.000 0.564 120 V N 4.232 123.849 119.914 -0.494 0.000 2.333 120 V HA 0.180 4.300 4.120 -0.000 0.000 0.274 120 V C -2.038 174.024 176.094 -0.052 0.000 1.028 120 V CA -1.759 60.383 62.300 -0.263 0.000 0.851 120 V CB 1.440 32.964 31.823 -0.497 0.000 1.000 120 V HN 0.043 nan 8.190 nan 0.000 0.456 121 P HA 0.172 nan 4.420 nan 0.000 0.272 121 P C 0.499 177.841 177.300 0.070 0.000 1.230 121 P CA -0.262 62.827 63.100 -0.020 0.000 0.788 121 P CB 0.772 32.434 31.700 -0.063 0.000 0.949 122 D N 0.876 121.287 120.400 0.019 0.000 2.158 122 D HA -0.192 4.447 4.640 -0.000 0.000 0.197 122 D C 1.234 177.598 176.300 0.106 0.000 0.995 122 D CA 1.532 55.547 54.000 0.026 0.000 0.846 122 D CB -0.474 40.293 40.800 -0.056 0.000 0.941 122 D HN 0.561 nan 8.370 nan 0.000 0.456 123 D N -0.230 120.213 120.400 0.071 0.000 2.371 123 D HA -0.126 4.513 4.640 -0.000 0.000 0.221 123 D C 1.321 177.702 176.300 0.135 0.000 0.986 123 D CA 0.442 54.493 54.000 0.084 0.000 0.899 123 D CB -0.031 40.791 40.800 0.037 0.000 0.902 123 D HN 0.112 nan 8.370 nan 0.000 0.530 124 R N -1.096 119.514 120.500 0.183 0.000 2.437 124 R HA 0.153 4.493 4.340 -0.000 0.000 0.257 124 R C 1.404 177.916 176.300 0.353 0.000 0.927 124 R CA -0.381 55.872 56.100 0.255 0.000 1.078 124 R CB -0.687 29.769 30.300 0.260 0.000 1.161 124 R HN 0.167 nan 8.270 nan 0.000 0.529 125 F N 2.708 122.778 119.950 0.200 0.000 2.102 125 F HA -0.206 4.320 4.527 -0.000 0.000 0.298 125 F C 2.473 178.516 175.800 0.405 0.000 1.105 125 F CA 2.012 60.183 58.000 0.285 0.000 1.239 125 F CB 0.151 39.267 39.000 0.195 0.000 0.991 125 F HN 0.055 nan 8.300 nan 0.000 0.474 126 E N -0.003 120.486 120.200 0.481 0.000 2.051 126 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 126 E C 2.244 179.012 176.600 0.281 0.000 0.991 126 E CA 1.132 57.754 56.400 0.369 0.000 0.799 126 E CB -0.345 29.526 29.700 0.285 0.000 0.748 126 E HN 0.433 nan 8.360 nan 0.000 0.449 127 A N 0.512 123.481 122.820 0.247 0.000 1.902 127 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 127 A C 2.021 179.706 177.584 0.167 0.000 1.181 127 A CA 1.338 53.490 52.037 0.192 0.000 0.623 127 A CB -0.908 18.210 19.000 0.197 0.000 0.818 127 A HN 0.532 nan 8.150 nan 0.000 0.443 128 F N -0.800 119.176 119.950 0.043 0.000 2.095 128 F HA -0.189 4.338 4.527 0.000 0.000 0.298 128 F C 1.904 177.578 175.800 -0.211 0.000 1.104 128 F CA 1.696 59.624 58.000 -0.119 0.000 1.232 128 F CB -0.599 38.236 39.000 -0.274 0.000 0.987 128 F HN 0.377 nan 8.300 nan 0.000 0.475 129 W N 1.102 122.237 121.300 -0.273 0.000 2.465 129 W HA -0.060 4.600 4.660 -0.000 0.000 0.268 129 W C 2.364 178.858 176.519 -0.042 0.000 1.242 129 W CA 1.268 58.433 57.345 -0.299 0.000 1.248 129 W CB -0.386 28.922 29.460 -0.253 0.000 1.118 129 W HN 0.101 nan 8.180 nan 0.000 0.587 130 E N -0.449 119.849 120.200 0.163 0.000 2.072 130 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 130 E C 2.182 178.761 176.600 -0.034 0.000 0.985 130 E CA 1.509 57.976 56.400 0.112 0.000 0.801 130 E CB -0.327 29.424 29.700 0.086 0.000 0.750 130 E HN 0.080 nan 8.360 nan 0.000 0.452 131 S N 0.269 115.857 115.700 -0.187 0.000 2.368 131 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 131 S C 2.183 176.526 174.600 -0.428 0.000 1.029 131 S CA 0.707 58.651 58.200 -0.427 0.000 0.988 131 S CB -0.059 62.807 63.200 -0.556 0.000 0.838 131 S HN 0.054 nan 8.310 nan 0.000 0.462 132 V N 2.101 121.801 119.914 -0.355 0.000 2.287 132 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 132 V C 2.491 178.704 176.094 0.199 0.000 1.053 132 V CA 2.025 64.239 62.300 -0.144 0.000 1.027 132 V CB -0.663 30.833 31.823 -0.545 0.000 0.646 132 V HN 0.413 nan 8.190 nan 0.000 0.447 133 R N 0.024 120.738 120.500 0.357 0.000 2.103 133 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 133 R C 2.556 178.935 176.300 0.130 0.000 1.142 133 R CA 2.062 58.374 56.100 0.353 0.000 0.960 133 R CB -0.514 29.958 30.300 0.287 0.000 0.858 133 R HN 0.477 nan 8.270 nan 0.000 0.439 134 S N -0.676 115.043 115.700 0.032 0.000 2.423 134 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 134 S C 1.713 176.340 174.600 0.045 0.000 1.014 134 S CA 1.001 59.191 58.200 -0.017 0.000 0.965 134 S CB -0.084 63.049 63.200 -0.112 0.000 0.785 134 S HN 0.547 nan 8.310 nan 0.000 0.495 135 A N 0.471 123.361 122.820 0.116 0.000 2.169 135 A HA 0.318 4.638 4.320 -0.000 0.000 0.212 135 A C 0.696 178.516 177.584 0.393 0.000 1.153 135 A CA 0.158 52.405 52.037 0.350 0.000 0.756 135 A CB -0.072 19.209 19.000 0.468 0.000 0.813 135 A HN 0.337 nan 8.150 nan 0.000 0.471 136 V N 1.351 121.428 119.914 0.271 0.000 2.408 136 V HA 0.482 4.602 4.120 -0.000 0.000 0.267 136 V C 0.868 177.054 176.094 0.152 0.000 1.047 136 V CA -0.546 61.904 62.300 0.251 0.000 0.937 136 V CB 0.232 32.212 31.823 0.261 0.000 0.999 136 V HN 0.484 nan 8.190 nan 0.000 0.472 137 A N 8.013 130.921 122.820 0.147 0.000 2.386 137 A HA 0.508 4.828 4.320 -0.000 0.000 0.246 137 A C -2.222 175.396 177.584 0.056 0.000 1.089 137 A CA -1.065 51.016 52.037 0.073 0.000 0.790 137 A CB -0.373 18.664 19.000 0.061 0.000 1.042 137 A HN 0.694 nan 8.150 nan 0.000 0.497 138 P HA 0.241 nan 4.420 nan 0.000 0.264 138 P C 0.925 178.243 177.300 0.030 0.000 1.193 138 P CA 1.934 65.043 63.100 0.015 0.000 0.763 138 P CB 0.489 32.190 31.700 0.002 0.000 0.810 139 G N 2.005 110.823 108.800 0.030 0.000 2.184 139 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.264 139 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.264 139 G C 0.659 175.602 174.900 0.071 0.000 0.975 139 G CA -0.097 45.029 45.100 0.042 0.000 0.642 139 G HN 0.884 nan 8.290 nan 0.000 0.536 140 G N -1.504 107.350 108.800 0.091 0.000 2.616 140 G HA2 0.651 4.611 3.960 -0.000 0.000 0.268 140 G HA3 0.651 4.611 3.960 -0.000 0.000 0.268 140 G C -0.334 174.670 174.900 0.173 0.000 1.213 140 G CA 0.303 45.486 45.100 0.139 0.000 0.926 140 G HN 1.352 nan 8.290 nan 0.000 0.523 141 V N -0.730 119.311 119.914 0.213 0.000 3.012 141 V HA 0.615 4.735 4.120 -0.000 0.000 0.307 141 V C -1.069 175.192 176.094 0.277 0.000 1.166 141 V CA -0.646 61.801 62.300 0.245 0.000 0.974 141 V CB 2.335 34.268 31.823 0.184 0.000 1.040 141 V HN 0.598 nan 8.190 nan 0.000 0.428 142 V N 5.410 125.517 119.914 0.323 0.000 2.448 142 V HA 0.622 4.742 4.120 -0.000 0.000 0.295 142 V C -0.310 175.853 176.094 0.113 0.000 1.025 142 V CA -0.493 61.951 62.300 0.240 0.000 0.859 142 V CB 1.645 33.675 31.823 0.345 0.000 0.988 142 V HN 0.954 nan 8.190 nan 0.000 0.431 143 E N 4.384 124.573 120.200 -0.018 0.000 2.256 143 E HA 0.756 5.106 4.350 -0.000 0.000 0.267 143 E C -1.447 174.803 176.600 -0.584 0.000 0.892 143 E CA -0.559 55.733 56.400 -0.181 0.000 0.775 143 E CB 2.967 32.731 29.700 0.107 0.000 1.207 143 E HN 0.597 nan 8.360 nan 0.000 0.420 144 F N -1.385 118.020 119.950 -0.908 0.000 2.668 144 F HA 0.660 5.187 4.527 -0.000 0.000 0.309 144 F C -1.645 173.576 175.800 -0.966 0.000 1.117 144 F CA -1.110 56.169 58.000 -1.201 0.000 0.951 144 F CB 0.726 39.028 39.000 -1.163 0.000 1.323 144 F HN 0.146 nan 8.300 nan 0.000 0.451 145 V N 2.060 121.592 119.914 -0.637 0.000 2.555 145 V HA 0.607 4.727 4.120 -0.000 0.000 0.302 145 V C -0.963 175.024 176.094 -0.179 0.000 1.038 145 V CA -0.187 61.877 62.300 -0.395 0.000 0.887 145 V CB 1.524 33.066 31.823 -0.468 0.000 0.991 145 V HN 0.953 nan 8.190 nan 0.000 0.434 146 D N 0.908 121.314 120.400 0.010 0.000 2.838 146 D HA 0.475 5.115 4.640 -0.000 0.000 0.334 146 D C -1.485 174.854 176.300 0.065 0.000 1.315 146 D CA -0.127 53.926 54.000 0.087 0.000 0.917 146 D CB 2.620 43.544 40.800 0.207 0.000 1.435 146 D HN 0.443 nan 8.370 nan 0.000 0.517 147 V N -0.858 119.013 119.914 -0.071 0.000 2.630 147 V HA 0.698 4.818 4.120 -0.000 0.000 0.305 147 V C 0.322 176.191 176.094 -0.375 0.000 1.046 147 V CA -0.478 61.543 62.300 -0.465 0.000 0.934 147 V CB 1.271 32.519 31.823 -0.958 0.000 1.003 147 V HN 0.532 nan 8.190 nan 0.000 0.451 148 T N 2.311 116.644 114.554 -0.368 0.000 2.918 148 T HA 0.396 4.745 4.350 -0.000 0.000 0.283 148 T C -0.654 173.853 174.700 -0.322 0.000 1.001 148 T CA -0.375 61.551 62.100 -0.289 0.000 1.041 148 T CB 0.918 69.581 68.868 -0.341 0.000 1.028 148 T HN 1.155 nan 8.240 nan 0.000 0.511 149 D N 1.680 121.962 120.400 -0.195 0.000 2.256 149 D HA 0.307 4.947 4.640 -0.000 0.000 0.246 149 D C -0.249 175.915 176.300 -0.226 0.000 1.042 149 D CA -0.534 53.397 54.000 -0.115 0.000 0.841 149 D CB 0.826 41.666 40.800 0.067 0.000 1.223 149 D HN 0.590 nan 8.370 nan 0.000 0.470 164 V N 1.048 120.903 119.914 -0.098 0.000 2.515 164 V HA 0.037 4.157 4.120 -0.000 0.000 0.250 164 V C 0.473 176.480 176.094 -0.145 0.000 1.058 164 V CA 2.329 64.558 62.300 -0.118 0.000 1.064 164 V CB 0.055 31.818 31.823 -0.100 0.000 0.675 164 V HN 0.658 nan 8.190 nan 0.000 0.461 165 A N -0.471 122.273 122.820 -0.126 0.000 2.413 165 A HA 0.727 5.047 4.320 -0.000 0.000 0.307 165 A C -0.663 176.845 177.584 -0.127 0.000 1.087 165 A CA 0.029 51.986 52.037 -0.133 0.000 0.750 165 A CB 1.951 20.889 19.000 -0.104 0.000 1.296 165 A HN 0.828 nan 8.150 nan 0.000 0.423 166 V N -0.768 119.060 119.914 -0.144 0.000 2.713 166 V HA 0.776 4.896 4.120 -0.000 0.000 0.307 166 V C 0.088 176.117 176.094 -0.109 0.000 1.052 166 V CA -0.932 61.294 62.300 -0.124 0.000 0.967 166 V CB 1.298 33.038 31.823 -0.137 0.000 1.019 166 V HN 1.002 nan 8.190 nan 0.000 0.459 167 R N 2.974 123.427 120.500 -0.078 0.000 2.265 167 R HA 0.559 4.899 4.340 -0.000 0.000 0.319 167 R C -0.737 175.537 176.300 -0.044 0.000 1.006 167 R CA -0.576 55.491 56.100 -0.055 0.000 0.880 167 R CB 0.764 31.040 30.300 -0.040 0.000 1.077 167 R HN 0.817 nan 8.270 nan 0.000 0.454 168 R N 3.230 123.719 120.500 -0.019 0.000 2.476 168 R HA 0.301 4.641 4.340 -0.000 0.000 0.305 168 R C -1.178 175.213 176.300 0.152 0.000 0.965 168 R CA -0.686 55.434 56.100 0.032 0.000 0.867 168 R CB 2.257 32.520 30.300 -0.061 0.000 1.176 168 R HN 0.633 nan 8.270 nan 0.000 0.447 169 T N 3.964 118.585 114.554 0.112 0.000 2.786 169 T HA 0.336 4.685 4.350 -0.000 0.000 0.283 169 T C 0.178 174.953 174.700 0.125 0.000 0.992 169 T CA -0.664 61.496 62.100 0.100 0.000 0.954 169 T CB 1.243 70.128 68.868 0.029 0.000 0.934 169 T HN 0.066 nan 8.240 nan 0.000 0.440 170 L N 3.068 124.392 121.223 0.168 0.000 2.464 170 L HA 0.275 4.615 4.340 -0.000 0.000 0.264 170 L C 1.855 178.770 176.870 0.074 0.000 1.199 170 L CA 0.409 55.332 54.840 0.138 0.000 0.818 170 L CB 0.280 42.448 42.059 0.182 0.000 1.102 170 L HN 0.708 nan 8.230 nan 0.000 0.473 171 Q N 0.116 119.950 119.800 0.057 0.000 2.291 171 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 171 Q C 0.991 177.007 176.000 0.026 0.000 0.970 171 Q CA 1.357 57.181 55.803 0.035 0.000 0.876 171 Q CB 0.037 28.793 28.738 0.029 0.000 0.935 171 Q HN 0.848 nan 8.270 nan 0.000 0.455 172 D N -1.618 118.800 120.400 0.031 0.000 2.312 172 D HA -0.039 4.600 4.640 -0.000 0.000 0.211 172 D C 1.215 177.520 176.300 0.008 0.000 0.964 172 D CA 1.069 55.081 54.000 0.020 0.000 0.877 172 D CB 0.124 40.939 40.800 0.026 0.000 0.924 172 D HN 0.234 nan 8.370 nan 0.000 0.515 173 G N -0.287 108.517 108.800 0.006 0.000 2.284 173 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.201 173 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.201 173 G C 0.246 175.110 174.900 -0.059 0.000 0.998 173 G CA -0.337 44.751 45.100 -0.020 0.000 0.651 173 G HN 0.314 nan 8.290 nan 0.000 0.489 174 R N 1.179 121.643 120.500 -0.061 0.000 2.538 174 R HA 0.425 4.765 4.340 -0.000 0.000 0.282 174 R C -0.014 176.102 176.300 -0.307 0.000 1.009 174 R CA 0.983 56.957 56.100 -0.209 0.000 1.063 174 R CB 0.767 30.996 30.300 -0.117 0.000 0.945 174 R HN 0.188 nan 8.270 nan 0.000 0.414 175 S N 3.007 118.399 115.700 -0.514 0.000 2.500 175 S HA 0.662 5.132 4.470 -0.000 0.000 0.301 175 S C -1.296 172.942 174.600 -0.602 0.000 1.092 175 S CA -0.676 57.306 58.200 -0.363 0.000 1.030 175 S CB 0.568 63.660 63.200 -0.180 0.000 1.031 175 S HN 0.365 nan 8.310 nan 0.000 0.483 176 F N 2.064 122.008 119.950 -0.011 0.000 2.593 176 F HA 0.613 5.140 4.527 -0.000 0.000 0.320 176 F C 0.395 176.134 175.800 -0.101 0.000 1.060 176 F CA -0.984 56.995 58.000 -0.034 0.000 0.940 176 F CB 1.770 40.776 39.000 0.009 0.000 1.268 176 F HN 0.308 nan 8.300 nan 0.000 0.475 177 R N 1.869 122.427 120.500 0.095 0.000 2.437 177 R HA 0.742 5.082 4.340 -0.000 0.000 0.310 177 R C -1.693 174.584 176.300 -0.039 0.000 0.955 177 R CA -0.756 55.337 56.100 -0.012 0.000 0.851 177 R CB 1.772 32.056 30.300 -0.027 0.000 1.161 177 R HN 0.447 nan 8.270 nan 0.000 0.446 178 I N 2.373 122.874 120.570 -0.116 0.000 2.466 178 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 178 I C -0.127 175.928 176.117 -0.104 0.000 1.026 178 I CA -0.867 60.371 61.300 -0.103 0.000 1.078 178 I CB 1.999 39.843 38.000 -0.260 0.000 1.249 178 I HN 0.234 nan 8.210 nan 0.000 0.429 179 V N 5.854 125.736 119.914 -0.054 0.000 2.673 179 V HA 0.103 4.223 4.120 -0.000 0.000 0.303 179 V C 0.431 176.348 176.094 -0.293 0.000 1.046 179 V CA -0.036 62.176 62.300 -0.147 0.000 1.126 179 V CB 0.629 32.382 31.823 -0.115 0.000 0.934 179 V HN 0.697 nan 8.190 nan 0.000 0.487 180 K N 4.037 124.218 120.400 -0.366 0.000 2.756 180 K HA 0.475 4.795 4.320 -0.000 0.000 0.218 180 K C -1.616 174.622 176.600 -0.604 0.000 1.057 180 K CA -0.356 55.568 56.287 -0.605 0.000 1.056 180 K CB 1.449 33.584 32.500 -0.610 0.000 1.235 180 K HN 0.494 nan 8.250 nan 0.000 0.547 181 V N 5.271 124.883 119.914 -0.502 0.000 2.266 181 V HA 0.346 4.466 4.120 -0.000 0.000 0.266 181 V C -0.553 175.432 176.094 -0.181 0.000 1.036 181 V CA -0.780 61.333 62.300 -0.311 0.000 0.828 181 V CB -0.241 31.471 31.823 -0.184 0.000 1.081 181 V HN 0.476 nan 8.190 nan 0.000 0.449 182 F N 2.993 122.889 119.950 -0.091 0.000 2.504 182 F HA 0.509 5.036 4.527 -0.000 0.000 0.369 182 F C 1.005 176.763 175.800 -0.070 0.000 1.082 182 F CA -0.551 57.405 58.000 -0.073 0.000 1.216 182 F CB 0.322 39.276 39.000 -0.076 0.000 1.108 182 F HN 0.282 nan 8.300 nan 0.000 0.554 183 R N 1.229 121.818 120.500 0.147 0.000 2.562 183 R HA 0.478 4.818 4.340 -0.000 0.000 0.298 183 R C -0.175 176.148 176.300 0.038 0.000 0.961 183 R CA -0.838 55.294 56.100 0.054 0.000 0.881 183 R CB 1.908 32.228 30.300 0.033 0.000 1.159 183 R HN 0.750 nan 8.270 nan 0.000 0.450 184 S N 2.248 117.945 115.700 -0.005 0.000 2.589 184 S HA 0.141 4.611 4.470 -0.000 0.000 0.265 184 S C -1.737 172.867 174.600 0.006 0.000 1.342 184 S CA -1.018 57.166 58.200 -0.028 0.000 1.005 184 S CB 0.920 64.097 63.200 -0.037 0.000 0.909 184 S HN 0.331 nan 8.310 nan 0.000 0.555 185 P HA -0.103 nan 4.420 nan 0.000 0.216 185 P C 1.604 178.915 177.300 0.019 0.000 1.153 185 P CA 2.083 65.195 63.100 0.020 0.000 0.858 185 P CB -0.280 31.428 31.700 0.012 0.000 0.789 186 A N -0.232 122.593 122.820 0.007 0.000 1.877 186 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 186 A C 2.359 179.941 177.584 -0.004 0.000 1.186 186 A CA 1.885 53.925 52.037 0.004 0.000 0.620 186 A CB -1.351 17.649 19.000 0.001 0.000 0.822 186 A HN 0.213 nan 8.150 nan 0.000 0.443 187 E N -0.154 120.038 120.200 -0.013 0.000 2.051 187 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 187 E C 1.964 178.542 176.600 -0.037 0.000 0.991 187 E CA 1.230 57.607 56.400 -0.038 0.000 0.799 187 E CB -0.234 29.432 29.700 -0.056 0.000 0.748 187 E HN 0.607 nan 8.360 nan 0.000 0.449 188 L N 0.383 121.615 121.223 0.015 0.000 2.017 188 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 188 L C 2.700 179.597 176.870 0.045 0.000 1.073 188 L CA 1.693 56.578 54.840 0.075 0.000 0.745 188 L CB -0.556 41.623 42.059 0.201 0.000 0.894 188 L HN 0.232 nan 8.230 nan 0.000 0.432 189 T N -0.882 113.693 114.554 0.034 0.000 2.708 189 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 189 T C 1.733 176.441 174.700 0.013 0.000 1.037 189 T CA 1.405 63.520 62.100 0.024 0.000 1.146 189 T CB -0.179 68.702 68.868 0.023 0.000 0.865 189 T HN 0.389 nan 8.240 nan 0.000 0.435 190 E N 0.596 120.797 120.200 0.001 0.000 2.077 190 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 190 E C 2.699 179.293 176.600 -0.010 0.000 0.989 190 E CA 0.681 57.078 56.400 -0.005 0.000 0.800 190 E CB -0.018 29.672 29.700 -0.015 0.000 0.746 190 E HN 0.242 nan 8.360 nan 0.000 0.452 191 R N 0.503 120.980 120.500 -0.039 0.000 2.075 191 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 191 R C 2.469 178.776 176.300 0.012 0.000 1.126 191 R CA 0.819 56.890 56.100 -0.049 0.000 0.963 191 R CB -0.601 29.580 30.300 -0.200 0.000 0.858 191 R HN 0.250 nan 8.270 nan 0.000 0.435 192 L N 0.154 121.357 121.223 -0.033 0.000 2.156 192 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 192 L C 2.350 179.263 176.870 0.071 0.000 1.095 192 L CA 1.132 55.899 54.840 -0.122 0.000 0.770 192 L CB -0.614 41.251 42.059 -0.324 0.000 0.914 192 L HN 0.155 nan 8.230 nan 0.000 0.439 193 T N 0.160 114.753 114.554 0.065 0.000 2.684 193 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 193 T C 2.008 176.761 174.700 0.088 0.000 1.036 193 T CA 1.490 63.641 62.100 0.085 0.000 1.148 193 T CB -0.238 68.661 68.868 0.052 0.000 0.863 193 T HN 0.455 nan 8.240 nan 0.000 0.436 194 A N 0.949 123.812 122.820 0.071 0.000 2.019 194 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 194 A C 2.018 179.668 177.584 0.109 0.000 1.164 194 A CA 1.030 53.111 52.037 0.072 0.000 0.644 194 A CB -0.646 18.386 19.000 0.052 0.000 0.805 194 A HN 0.525 nan 8.150 nan 0.000 0.449 195 L N -1.163 120.157 121.223 0.161 0.000 2.611 195 L HA 0.235 4.575 4.340 -0.000 0.000 0.229 195 L C 1.393 178.432 176.870 0.283 0.000 1.137 195 L CA 0.434 55.419 54.840 0.243 0.000 0.901 195 L CB -0.243 41.985 42.059 0.282 0.000 1.098 195 L HN 0.559 nan 8.230 nan 0.000 0.456 196 G N -0.944 107.966 108.800 0.183 0.000 2.142 196 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.225 196 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.225 196 G C -0.545 174.313 174.900 -0.069 0.000 1.015 196 G CA -0.464 44.659 45.100 0.038 0.000 0.716 196 G HN 0.269 nan 8.290 nan 0.000 0.508 197 W N -0.082 121.205 121.300 -0.022 0.000 2.639 197 W HA 0.738 5.398 4.660 0.000 0.000 0.347 197 W C 0.501 177.012 176.519 -0.014 0.000 1.067 197 W CA -0.610 56.723 57.345 -0.020 0.000 1.218 197 W CB 1.775 31.187 29.460 -0.080 0.000 1.393 197 W HN 0.297 nan 8.180 nan 0.000 0.557 198 S N 1.639 117.477 115.700 0.230 0.000 2.480 198 S HA 0.729 5.199 4.470 -0.000 0.000 0.286 198 S C -0.905 173.798 174.600 0.171 0.000 1.180 198 S CA -0.256 58.035 58.200 0.151 0.000 1.075 198 S CB 0.012 63.271 63.200 0.099 0.000 0.996 198 S HN 0.494 nan 8.310 nan 0.000 0.487 199 C N 3.075 122.441 119.300 0.111 0.000 2.698 199 C HA 0.771 5.231 4.460 -0.000 0.000 0.309 199 C C -0.097 174.920 174.990 0.046 0.000 1.186 199 C CA -0.823 58.242 59.018 0.079 0.000 1.474 199 C CB 1.434 29.205 27.740 0.051 0.000 2.020 199 C HN 0.818 nan 8.230 nan 0.000 0.474 200 S N 1.687 117.404 115.700 0.028 0.000 2.640 200 S HA 0.732 5.202 4.470 -0.000 0.000 0.320 200 S C -1.092 173.499 174.600 -0.015 0.000 1.097 200 S CA -0.297 57.913 58.200 0.017 0.000 1.092 200 S CB 0.489 63.707 63.200 0.029 0.000 0.988 200 S HN 0.562 nan 8.310 nan 0.000 0.470 201 V N 5.728 125.633 119.914 -0.016 0.000 2.378 201 V HA 0.565 4.685 4.120 -0.000 0.000 0.288 201 V C -0.766 175.329 176.094 0.001 0.000 1.016 201 V CA -0.777 61.498 62.300 -0.042 0.000 0.840 201 V CB 1.701 33.506 31.823 -0.030 0.000 0.994 201 V HN 0.820 nan 8.190 nan 0.000 0.431 202 D N 3.132 123.544 120.400 0.021 0.000 2.646 202 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 202 D C -0.494 175.849 176.300 0.072 0.000 1.099 202 D CA -0.465 53.562 54.000 0.045 0.000 0.849 202 D CB 3.015 43.843 40.800 0.047 0.000 1.448 202 D HN 0.618 nan 8.370 nan 0.000 0.489 203 E N 1.692 121.934 120.200 0.069 0.000 1.865 203 E HA 0.115 4.465 4.350 -0.000 0.000 0.269 203 E C 1.286 177.957 176.600 0.117 0.000 1.177 203 E CA -0.342 56.116 56.400 0.098 0.000 0.932 203 E CB 0.477 30.225 29.700 0.081 0.000 1.066 203 E HN 0.331 nan 8.360 nan 0.000 0.405 204 V N 2.011 122.022 119.914 0.162 0.000 2.871 204 V HA 0.066 4.186 4.120 -0.000 0.000 0.256 204 V C 0.743 176.961 176.094 0.205 0.000 1.082 204 V CA 0.681 63.071 62.300 0.151 0.000 1.105 204 V CB -0.423 31.486 31.823 0.143 0.000 0.713 204 V HN 0.619 nan 8.190 nan 0.000 0.473 205 H N -0.174 118.977 119.070 0.134 0.000 2.996 205 H HA 0.398 4.954 4.556 -0.000 0.000 0.368 205 H C -3.162 172.290 175.328 0.208 0.000 1.185 205 H CA -1.813 54.311 56.048 0.126 0.000 1.160 205 H CB 2.662 32.460 29.762 0.061 0.000 1.820 205 H HN 0.022 nan 8.280 nan 0.000 0.547 206 P HA 0.013 nan 4.420 nan 0.000 0.258 206 P C 0.730 178.167 177.300 0.229 0.000 1.172 206 P CA 2.186 65.288 63.100 0.004 0.000 0.762 206 P CB 0.102 31.721 31.700 -0.136 0.000 0.764 207 G N 1.990 110.918 108.800 0.213 0.000 2.217 207 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 207 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 207 G C -0.136 174.627 174.900 -0.228 0.000 0.990 207 G CA -0.522 44.604 45.100 0.043 0.000 0.627 207 G HN 0.432 nan 8.290 nan 0.000 0.522 208 F N 0.786 120.791 119.950 0.093 0.000 2.482 208 F HA 0.744 5.271 4.527 -0.000 0.000 0.331 208 F C 0.501 176.357 175.800 0.092 0.000 1.115 208 F CA -1.006 57.055 58.000 0.102 0.000 0.955 208 F CB 1.697 40.789 39.000 0.153 0.000 1.136 208 F HN -0.028 nan 8.300 nan 0.000 0.452 209 L N 3.308 124.652 121.223 0.202 0.000 2.334 209 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 209 L C -1.380 175.556 176.870 0.110 0.000 1.013 209 L CA -1.150 53.766 54.840 0.126 0.000 0.816 209 L CB 2.005 44.097 42.059 0.055 0.000 1.278 209 L HN 0.568 nan 8.230 nan 0.000 0.431 210 Y N 1.400 121.670 120.300 -0.050 0.000 2.361 210 Y HA 0.696 5.245 4.550 -0.000 0.000 0.337 210 Y C -0.427 175.306 175.900 -0.279 0.000 0.965 210 Y CA -0.624 57.389 58.100 -0.144 0.000 1.091 210 Y CB 1.813 40.244 38.460 -0.048 0.000 1.182 210 Y HN 0.641 nan 8.280 nan 0.000 0.450 211 A N 3.686 126.104 122.820 -0.670 0.000 2.350 211 A HA 0.781 5.100 4.320 -0.000 0.000 0.324 211 A C -0.950 176.378 177.584 -0.427 0.000 1.118 211 A CA -0.618 51.016 52.037 -0.672 0.000 0.783 211 A CB 1.109 19.229 19.000 -1.468 0.000 1.236 211 A HN 0.650 nan 8.150 nan 0.000 0.457 212 T N 1.396 115.877 114.554 -0.122 0.000 2.812 212 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 212 T C -0.834 173.902 174.700 0.060 0.000 0.990 212 T CA -0.177 61.936 62.100 0.021 0.000 0.960 212 T CB 0.493 69.424 68.868 0.106 0.000 0.948 212 T HN 0.720 nan 8.240 nan 0.000 0.438 213 C N 3.842 123.232 119.300 0.151 0.000 2.547 213 C HA 0.711 5.171 4.460 -0.000 0.000 0.313 213 C C -0.188 175.077 174.990 0.457 0.000 1.191 213 C CA -1.262 57.926 59.018 0.284 0.000 1.474 213 C CB 1.132 29.016 27.740 0.241 0.000 2.081 213 C HN 0.730 nan 8.230 nan 0.000 0.476 214 R N 2.722 123.490 120.500 0.446 0.000 2.534 214 R HA 0.540 4.879 4.340 -0.000 0.000 0.301 214 R C -2.902 173.488 176.300 0.150 0.000 0.961 214 R CA -1.695 54.586 56.100 0.302 0.000 0.871 214 R CB 2.059 32.449 30.300 0.150 0.000 1.170 214 R HN 0.505 nan 8.270 nan 0.000 0.446 215 P HA 0.126 nan 4.420 nan 0.000 0.279 215 P C 0.208 177.260 177.300 -0.414 0.000 1.239 215 P CA -0.160 62.412 63.100 -0.880 0.000 0.789 215 P CB 1.050 32.102 31.700 -1.080 0.000 0.933 216 G N 3.245 111.810 108.800 -0.391 0.000 2.588 216 G HA2 0.259 4.218 3.960 -0.000 0.000 0.278 216 G HA3 0.259 4.218 3.960 -0.000 0.000 0.278 216 G C -1.205 173.582 174.900 -0.189 0.000 1.307 216 G CA -1.013 43.965 45.100 -0.203 0.000 1.016 216 G HN 0.329 nan 8.290 nan 0.000 0.503 217 P HA -0.015 nan 4.420 nan 0.000 0.218 217 P C 0.398 177.642 177.300 -0.093 0.000 1.148 217 P CA 1.190 64.237 63.100 -0.089 0.000 0.822 217 P CB 0.130 31.797 31.700 -0.056 0.000 0.784 218 R N 0.000 120.441 120.500 -0.098 0.000 2.786 218 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 218 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 218 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535