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 3ou6_1_D DATA FIRST_RESID 3 DATA SEQUENCE TSHGLIESQL SYYRARASEY DATFVPYMDS AAPAALERLR AGNIRGDVLE DATA SEQUENCE LASGTGYWTR HLSGLADRVT ALDGSAEMIA EAGRHGLDNV EFRQQDLFDW DATA SEQUENCE TPDRQWDAVF FAHWLAHVPD DRFEAFWESV RSAVAPGGVV EFVDVTDHER DATA SEQUENCE RLEQQDDSEP EVAVRRTLQD GRSFRIVKVF RSPAELTERL TALGWSCSVD DATA SEQUENCE EVHPGFLYAT CRP 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 0.000 174.676 174.700 -0.039 0.000 1.109 3 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 3 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 4 S N 1.485 117.173 115.700 -0.020 0.000 2.573 4 S HA 0.114 4.584 4.470 -0.000 0.000 0.277 4 S C 1.078 175.685 174.600 0.011 0.000 1.346 4 S CA -0.085 58.122 58.200 0.011 0.000 1.034 4 S CB 0.650 63.860 63.200 0.016 0.000 0.879 4 S HN 0.769 nan 8.310 nan 0.000 0.528 5 H N 2.025 121.076 119.070 -0.031 0.000 2.489 5 H HA 0.070 4.626 4.556 -0.000 0.000 0.293 5 H C 2.038 177.362 175.328 -0.007 0.000 1.066 5 H CA 1.672 57.704 56.048 -0.027 0.000 1.305 5 H CB -0.706 29.052 29.762 -0.007 0.000 1.386 5 H HN 0.806 nan 8.280 nan 0.000 0.551 6 G N 0.111 108.943 108.800 0.054 0.000 2.422 6 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 6 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 6 G C 1.592 176.486 174.900 -0.009 0.000 1.146 6 G CA 0.806 45.925 45.100 0.032 0.000 0.769 6 G HN 0.402 nan 8.290 nan 0.000 0.547 7 L N 0.579 121.779 121.223 -0.039 0.000 2.093 7 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 7 L C 2.516 179.340 176.870 -0.076 0.000 1.085 7 L CA 1.054 55.867 54.840 -0.045 0.000 0.755 7 L CB -0.340 41.685 42.059 -0.056 0.000 0.904 7 L HN 0.059 nan 8.230 nan 0.000 0.435 8 I N -0.273 120.188 120.570 -0.181 0.000 2.226 8 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 8 I C 2.484 178.541 176.117 -0.101 0.000 1.100 8 I CA 1.173 62.340 61.300 -0.223 0.000 1.374 8 I CB -1.240 36.468 38.000 -0.487 0.000 1.057 8 I HN 0.326 nan 8.210 nan 0.000 0.413 9 E N 0.405 120.526 120.200 -0.131 0.000 2.046 9 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 9 E C 2.346 178.980 176.600 0.058 0.000 0.982 9 E CA 1.502 57.892 56.400 -0.017 0.000 0.800 9 E CB -0.473 29.240 29.700 0.021 0.000 0.756 9 E HN 0.540 nan 8.360 nan 0.000 0.449 10 S N 1.032 116.782 115.700 0.084 0.000 2.383 10 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 10 S C 2.103 176.773 174.600 0.116 0.000 1.030 10 S CA 1.666 59.978 58.200 0.187 0.000 1.002 10 S CB -0.277 63.048 63.200 0.208 0.000 0.829 10 S HN 0.293 nan 8.310 nan 0.000 0.467 11 Q N 0.510 120.351 119.800 0.070 0.000 2.079 11 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 11 Q C 2.276 178.370 176.000 0.158 0.000 0.974 11 Q CA 1.267 57.120 55.803 0.083 0.000 0.840 11 Q CB -0.263 28.553 28.738 0.131 0.000 0.898 11 Q HN 0.673 nan 8.270 nan 0.000 0.430 12 L N 0.236 121.542 121.223 0.139 0.000 1.994 12 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 12 L C 2.422 179.287 176.870 -0.007 0.000 1.071 12 L CA 1.565 56.477 54.840 0.121 0.000 0.745 12 L CB -0.341 41.775 42.059 0.094 0.000 0.892 12 L HN 0.283 nan 8.230 nan 0.000 0.431 13 S N -1.045 114.612 115.700 -0.071 0.000 2.370 13 S HA -0.280 4.190 4.470 -0.000 0.000 0.226 13 S C 1.701 175.950 174.600 -0.586 0.000 1.033 13 S CA 1.658 59.742 58.200 -0.195 0.000 1.011 13 S CB -0.545 62.645 63.200 -0.017 0.000 0.852 13 S HN 0.546 nan 8.310 nan 0.000 0.457 14 Y N 1.196 120.897 120.300 -0.998 0.000 2.081 14 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 14 Y C 1.934 177.427 175.900 -0.678 0.000 1.163 14 Y CA 1.687 59.052 58.100 -1.225 0.000 1.135 14 Y CB -0.758 37.167 38.460 -0.892 0.000 0.970 14 Y HN 0.284 nan 8.280 nan 0.000 0.498 15 Y N 0.012 120.053 120.300 -0.430 0.000 2.314 15 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 15 Y C 2.621 178.313 175.900 -0.347 0.000 1.129 15 Y CA 1.365 59.205 58.100 -0.432 0.000 1.201 15 Y CB -0.469 37.845 38.460 -0.244 0.000 0.999 15 Y HN 0.024 nan 8.280 nan 0.000 0.541 16 R N -0.258 120.150 120.500 -0.152 0.000 2.091 16 R HA -0.179 4.160 4.340 -0.000 0.000 0.238 16 R C 2.392 178.596 176.300 -0.159 0.000 1.136 16 R CA 1.390 57.409 56.100 -0.136 0.000 0.959 16 R CB -0.583 29.658 30.300 -0.099 0.000 0.856 16 R HN 0.334 nan 8.270 nan 0.000 0.437 17 A N 0.628 123.306 122.820 -0.236 0.000 1.970 17 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 17 A C 2.058 179.531 177.584 -0.185 0.000 1.170 17 A CA 0.711 52.643 52.037 -0.174 0.000 0.645 17 A CB -0.265 18.652 19.000 -0.139 0.000 0.816 17 A HN 0.172 nan 8.150 nan 0.000 0.447 18 R N -0.284 120.021 120.500 -0.325 0.000 2.235 18 R HA 0.048 4.387 4.340 -0.000 0.000 0.213 18 R C 2.109 178.369 176.300 -0.067 0.000 1.059 18 R CA 0.932 56.884 56.100 -0.246 0.000 0.997 18 R CB -0.338 29.663 30.300 -0.497 0.000 0.884 18 R HN 0.438 nan 8.270 nan 0.000 0.462 19 A N 0.873 123.639 122.820 -0.090 0.000 1.896 19 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 19 A C 2.141 179.725 177.584 -0.000 0.000 1.206 19 A CA 2.440 54.444 52.037 -0.055 0.000 0.647 19 A CB -1.048 17.894 19.000 -0.096 0.000 0.828 19 A HN 0.621 nan 8.150 nan 0.000 0.455 20 S N 0.764 116.455 115.700 -0.015 0.000 2.365 20 S HA -0.247 4.222 4.470 -0.000 0.000 0.225 20 S C 1.613 176.229 174.600 0.026 0.000 1.039 20 S CA 1.687 59.885 58.200 -0.003 0.000 1.033 20 S CB -0.585 62.608 63.200 -0.011 0.000 0.887 20 S HN 0.844 nan 8.310 nan 0.000 0.447 21 E N -0.788 119.437 120.200 0.043 0.000 2.476 21 E HA 0.065 4.415 4.350 -0.000 0.000 0.196 21 E C 1.433 178.083 176.600 0.083 0.000 1.029 21 E CA -0.435 55.992 56.400 0.046 0.000 0.896 21 E CB -0.425 29.290 29.700 0.025 0.000 1.012 21 E HN 0.630 nan 8.360 nan 0.000 0.475 22 Y N 2.832 123.136 120.300 0.006 0.000 2.097 22 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 22 Y C 1.423 177.385 175.900 0.103 0.000 1.152 22 Y CA 2.384 60.516 58.100 0.053 0.000 1.136 22 Y CB -0.035 38.466 38.460 0.068 0.000 0.975 22 Y HN 0.003 nan 8.280 nan 0.000 0.498 23 D N -0.046 120.415 120.400 0.101 0.000 2.350 23 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 23 D C 2.039 178.311 176.300 -0.046 0.000 0.968 23 D CA 0.989 54.985 54.000 -0.008 0.000 0.894 23 D CB -0.429 40.397 40.800 0.042 0.000 0.909 23 D HN 0.492 nan 8.370 nan 0.000 0.520 24 A N 0.199 123.003 122.820 -0.026 0.000 2.121 24 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 24 A C 2.106 179.669 177.584 -0.034 0.000 1.154 24 A CA 2.055 54.077 52.037 -0.025 0.000 0.679 24 A CB -0.207 18.787 19.000 -0.009 0.000 0.795 24 A HN 0.371 nan 8.150 nan 0.000 0.458 25 T N -6.857 107.660 114.554 -0.061 0.000 3.250 25 T HA 0.392 4.741 4.350 -0.000 0.000 0.265 25 T C 0.461 175.133 174.700 -0.047 0.000 0.973 25 T CA 0.470 62.533 62.100 -0.062 0.000 1.040 25 T CB -0.093 68.736 68.868 -0.064 0.000 1.167 25 T HN 0.938 nan 8.240 nan 0.000 0.471 26 F N 1.289 120.969 119.950 -0.450 0.000 2.183 26 F HA -0.194 4.332 4.527 -0.000 0.000 0.318 26 F C -0.659 174.915 175.800 -0.377 0.000 0.131 26 F CA -0.464 57.197 58.000 -0.564 0.000 0.912 26 F CB -0.767 38.029 39.000 -0.340 0.000 4.135 26 F HN 0.230 nan 8.300 nan 0.000 0.137 27 V N 4.356 123.570 119.914 -1.166 0.000 2.508 27 V HA 0.252 4.372 4.120 -0.000 0.000 0.281 27 V C -1.909 173.931 176.094 -0.423 0.000 1.041 27 V CA -0.937 60.903 62.300 -0.766 0.000 1.016 27 V CB 0.702 31.882 31.823 -1.072 0.000 0.984 27 V HN 0.514 nan 8.190 nan 0.000 0.478 28 P HA 0.014 nan 4.420 nan 0.000 0.256 28 P C -0.315 177.104 177.300 0.199 0.000 1.173 28 P CA 0.580 63.635 63.100 -0.075 0.000 0.768 28 P CB -0.174 31.552 31.700 0.043 0.000 0.758 29 Y N -0.102 120.306 120.300 0.179 0.000 4.881 29 Y HA -0.274 4.276 4.550 -0.000 0.000 0.241 29 Y C 1.723 177.675 175.900 0.086 0.000 0.985 29 Y CA 0.881 59.124 58.100 0.237 0.000 1.976 29 Y CB -2.629 36.074 38.460 0.406 0.000 1.528 29 Y HN 0.285 nan 8.280 nan 0.000 0.581 30 M N 0.874 120.530 119.600 0.094 0.000 2.149 30 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 30 M C 1.667 177.919 176.300 -0.080 0.000 1.064 30 M CA 2.246 57.433 55.300 -0.189 0.000 1.102 30 M CB -0.356 32.102 32.600 -0.237 0.000 1.369 30 M HN 0.214 nan 8.290 nan 0.000 0.408 31 D N -0.648 119.798 120.400 0.077 0.000 2.149 31 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 31 D C 1.927 178.220 176.300 -0.011 0.000 0.990 31 D CA 1.740 55.788 54.000 0.080 0.000 0.839 31 D CB -0.234 40.625 40.800 0.099 0.000 0.948 31 D HN 0.406 nan 8.370 nan 0.000 0.460 32 S N 0.305 115.983 115.700 -0.036 0.000 2.383 32 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 32 S C 1.995 176.268 174.600 -0.545 0.000 1.026 32 S CA 1.033 59.139 58.200 -0.156 0.000 0.981 32 S CB 0.060 63.271 63.200 0.019 0.000 0.818 32 S HN 0.368 nan 8.310 nan 0.000 0.472 33 A N 0.700 123.147 122.820 -0.622 0.000 2.195 33 A HA 0.615 4.935 4.320 -0.000 0.000 0.210 33 A C 2.104 179.543 177.584 -0.242 0.000 1.165 33 A CA 0.784 52.410 52.037 -0.685 0.000 0.806 33 A CB -0.499 17.887 19.000 -1.023 0.000 0.847 33 A HN 0.425 nan 8.150 nan 0.000 0.482 34 A N 1.232 123.990 122.820 -0.103 0.000 1.902 34 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 34 A C 0.094 177.718 177.584 0.067 0.000 1.181 34 A CA 1.810 53.906 52.037 0.098 0.000 0.623 34 A CB -1.450 17.642 19.000 0.154 0.000 0.818 34 A HN 0.425 nan 8.150 nan 0.000 0.443 35 P HA -0.076 nan 4.420 nan 0.000 0.217 35 P C 1.705 179.016 177.300 0.017 0.000 1.150 35 P CA 1.775 64.877 63.100 0.003 0.000 0.832 35 P CB -0.076 31.622 31.700 -0.003 0.000 0.787 36 A N 0.107 122.944 122.820 0.028 0.000 1.898 36 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 36 A C 2.313 179.928 177.584 0.051 0.000 1.181 36 A CA 1.980 54.051 52.037 0.057 0.000 0.620 36 A CB -1.581 17.494 19.000 0.126 0.000 0.819 36 A HN 0.184 nan 8.150 nan 0.000 0.442 37 A N -0.322 122.575 122.820 0.129 0.000 1.933 37 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 37 A C 2.132 179.785 177.584 0.116 0.000 1.175 37 A CA 1.396 53.564 52.037 0.219 0.000 0.628 37 A CB -0.566 18.724 19.000 0.483 0.000 0.814 37 A HN 0.468 nan 8.150 nan 0.000 0.444 38 L N -0.583 120.707 121.223 0.113 0.000 2.131 38 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 38 L C 2.522 179.347 176.870 -0.076 0.000 1.092 38 L CA 1.380 56.223 54.840 0.004 0.000 0.759 38 L CB -0.544 41.467 42.059 -0.080 0.000 0.903 38 L HN 0.489 nan 8.230 nan 0.000 0.435 39 E N -0.399 119.751 120.200 -0.083 0.000 2.118 39 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 39 E C 2.324 178.814 176.600 -0.183 0.000 0.992 39 E CA 0.759 57.096 56.400 -0.104 0.000 0.804 39 E CB 0.029 29.683 29.700 -0.076 0.000 0.741 39 E HN 0.344 nan 8.360 nan 0.000 0.458 40 R N 0.441 120.734 120.500 -0.345 0.000 2.075 40 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 40 R C 2.441 178.452 176.300 -0.482 0.000 1.114 40 R CA 0.424 56.152 56.100 -0.620 0.000 0.972 40 R CB -0.777 28.681 30.300 -1.402 0.000 0.869 40 R HN 0.169 nan 8.270 nan 0.000 0.437 41 L N 1.314 122.347 121.223 -0.316 0.000 2.079 41 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 41 L C 1.664 178.506 176.870 -0.047 0.000 1.081 41 L CA 1.805 56.633 54.840 -0.019 0.000 0.752 41 L CB -0.087 42.012 42.059 0.067 0.000 0.896 41 L HN -0.006 nan 8.230 nan 0.000 0.433 42 R N -1.056 119.398 120.500 -0.077 0.000 2.356 42 R HA 0.230 4.570 4.340 -0.000 0.000 0.234 42 R C 1.887 178.159 176.300 -0.047 0.000 0.929 42 R CA 0.463 56.531 56.100 -0.052 0.000 1.084 42 R CB -0.167 30.101 30.300 -0.053 0.000 1.105 42 R HN 0.348 nan 8.270 nan 0.000 0.515 43 A N 0.616 123.399 122.820 -0.062 0.000 2.178 43 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 43 A C 1.665 179.241 177.584 -0.014 0.000 1.157 43 A CA 1.364 53.373 52.037 -0.046 0.000 0.689 43 A CB -0.244 18.719 19.000 -0.063 0.000 0.787 43 A HN 0.474 nan 8.150 nan 0.000 0.465 44 G N -1.479 107.320 108.800 -0.002 0.000 2.211 44 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 44 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 44 G C 0.691 175.610 174.900 0.032 0.000 0.997 44 G CA 0.388 45.496 45.100 0.013 0.000 0.652 44 G HN 0.420 nan 8.290 nan 0.000 0.500 45 N N 0.251 118.979 118.700 0.046 0.000 2.416 45 N HA 0.090 4.830 4.740 -0.000 0.000 0.177 45 N C 0.801 176.359 175.510 0.080 0.000 1.036 45 N CA 0.532 53.626 53.050 0.072 0.000 0.901 45 N CB 0.202 38.746 38.487 0.096 0.000 0.976 45 N HN 0.351 nan 8.380 nan 0.000 0.444 46 I N 3.375 123.982 120.570 0.062 0.000 2.293 46 I HA 0.126 4.296 4.170 -0.000 0.000 0.299 46 I C 0.705 176.846 176.117 0.039 0.000 1.153 46 I CA 0.165 61.494 61.300 0.048 0.000 1.302 46 I CB -0.967 37.033 38.000 -0.000 0.000 1.460 46 I HN 0.166 nan 8.210 nan 0.000 0.552 47 R N 3.061 123.595 120.500 0.056 0.000 2.766 47 R HA 0.782 5.122 4.340 -0.000 0.000 0.270 47 R C 0.315 176.655 176.300 0.067 0.000 1.035 47 R CA -0.261 55.868 56.100 0.049 0.000 0.911 47 R CB 0.810 31.135 30.300 0.042 0.000 1.243 47 R HN 0.493 nan 8.270 nan 0.000 0.460 48 G N 0.916 109.751 108.800 0.057 0.000 2.561 48 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.289 48 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.289 48 G C -1.104 173.850 174.900 0.091 0.000 1.169 48 G CA 0.688 45.828 45.100 0.066 0.000 0.980 48 G HN 0.704 nan 8.290 nan 0.000 0.550 49 D N 0.925 121.403 120.400 0.130 0.000 2.313 49 D HA 0.558 5.198 4.640 -0.000 0.000 0.239 49 D C 0.016 176.514 176.300 0.330 0.000 1.142 49 D CA -0.009 54.120 54.000 0.216 0.000 0.847 49 D CB 1.566 42.481 40.800 0.193 0.000 1.082 49 D HN 0.420 nan 8.370 nan 0.000 0.480 50 V N 3.128 123.192 119.914 0.251 0.000 2.495 50 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 50 V C -0.400 175.648 176.094 -0.076 0.000 1.031 50 V CA -0.985 61.392 62.300 0.127 0.000 0.871 50 V CB 1.946 33.810 31.823 0.067 0.000 0.988 50 V HN 0.326 nan 8.190 nan 0.000 0.432 51 L N 4.512 125.538 121.223 -0.328 0.000 2.272 51 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 51 L C -0.122 176.580 176.870 -0.280 0.000 1.032 51 L CA 0.323 54.763 54.840 -0.666 0.000 0.810 51 L CB 1.224 42.535 42.059 -1.247 0.000 1.205 51 L HN 0.807 nan 8.230 nan 0.000 0.422 52 E N 4.151 124.218 120.200 -0.221 0.000 2.179 52 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 52 E C -1.597 174.878 176.600 -0.208 0.000 0.945 52 E CA -0.857 55.504 56.400 -0.065 0.000 0.792 52 E CB 1.244 30.984 29.700 0.067 0.000 1.125 52 E HN 0.505 nan 8.360 nan 0.000 0.397 53 L N 2.954 124.064 121.223 -0.187 0.000 2.317 53 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 53 L C 0.086 176.666 176.870 -0.483 0.000 1.024 53 L CA -0.015 54.540 54.840 -0.475 0.000 0.810 53 L CB 1.018 42.704 42.059 -0.621 0.000 1.240 53 L HN 0.797 nan 8.230 nan 0.000 0.427 54 A N 2.235 124.648 122.820 -0.679 0.000 2.667 54 A HA -0.189 4.131 4.320 -0.000 0.000 0.298 54 A C 1.436 178.879 177.584 -0.235 0.000 1.483 54 A CA 0.884 52.555 52.037 -0.610 0.000 0.738 54 A CB -2.056 16.432 19.000 -0.854 0.000 1.067 54 A HN 0.914 nan 8.150 nan 0.000 0.451 55 S N -0.519 115.105 115.700 -0.126 0.000 2.474 55 S HA 0.308 4.777 4.470 -0.000 0.000 0.235 55 S C 2.435 177.083 174.600 0.081 0.000 0.997 55 S CA 1.141 59.387 58.200 0.077 0.000 0.949 55 S CB -0.649 62.647 63.200 0.160 0.000 0.766 55 S HN 2.660 nan 8.310 nan 0.000 0.517 56 G N 2.064 110.814 108.800 -0.083 0.000 2.634 56 G HA2 -0.446 3.513 3.960 -0.000 0.000 0.309 56 G HA3 -0.446 3.513 3.960 -0.000 0.000 0.309 56 G C 0.938 175.786 174.900 -0.085 0.000 1.265 56 G CA 1.734 46.727 45.100 -0.179 0.000 0.998 56 G HN 1.138 nan 8.290 nan 0.000 0.551 57 T N -1.175 113.354 114.554 -0.041 0.000 3.163 57 T HA 0.404 4.754 4.350 -0.000 0.000 0.260 57 T C 2.201 177.062 174.700 0.268 0.000 1.156 57 T CA 1.561 63.717 62.100 0.094 0.000 1.072 57 T CB -0.147 68.844 68.868 0.205 0.000 0.937 57 T HN 2.766 nan 8.240 nan 0.000 0.528 58 G N 0.420 109.390 108.800 0.283 0.000 2.140 58 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.211 58 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.211 58 G C 0.133 175.111 174.900 0.129 0.000 1.013 58 G CA 0.226 45.497 45.100 0.285 0.000 0.705 58 G HN 0.585 nan 8.290 nan 0.000 0.508 59 Y N -0.541 119.810 120.300 0.086 0.000 2.181 59 Y HA 0.019 4.569 4.550 -0.000 0.000 0.288 59 Y C 2.408 178.164 175.900 -0.240 0.000 1.146 59 Y CA 2.483 60.491 58.100 -0.154 0.000 1.164 59 Y CB -0.078 38.313 38.460 -0.116 0.000 0.982 59 Y HN 0.363 nan 8.280 nan 0.000 0.515 60 W N -0.025 121.520 121.300 0.409 0.000 2.576 60 W HA -0.042 4.617 4.660 -0.000 0.000 0.270 60 W C 2.429 178.991 176.519 0.071 0.000 1.255 60 W CA 1.433 58.966 57.345 0.313 0.000 1.314 60 W CB -0.577 29.216 29.460 0.555 0.000 1.101 60 W HN -0.106 nan 8.180 nan 0.000 0.595 61 T N 0.318 115.014 114.554 0.237 0.000 2.759 61 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 61 T C 1.650 176.323 174.700 -0.046 0.000 1.042 61 T CA 1.450 63.615 62.100 0.109 0.000 1.140 61 T CB -0.291 68.680 68.868 0.172 0.000 0.864 61 T HN 0.153 nan 8.240 nan 0.000 0.455 62 R N 0.174 120.539 120.500 -0.225 0.000 2.083 62 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 62 R C 2.552 178.676 176.300 -0.295 0.000 1.137 62 R CA 1.489 57.372 56.100 -0.361 0.000 0.951 62 R CB -0.406 29.499 30.300 -0.659 0.000 0.851 62 R HN 0.509 nan 8.270 nan 0.000 0.434 63 H N 0.677 119.629 119.070 -0.198 0.000 2.321 63 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 63 H C 2.278 177.551 175.328 -0.091 0.000 1.087 63 H CA 1.461 57.423 56.048 -0.142 0.000 1.319 63 H CB -0.311 29.385 29.762 -0.109 0.000 1.379 63 H HN 0.164 nan 8.280 nan 0.000 0.501 64 L N -0.012 121.237 121.223 0.045 0.000 2.079 64 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 64 L C 2.813 179.673 176.870 -0.017 0.000 1.081 64 L CA 1.294 56.126 54.840 -0.014 0.000 0.752 64 L CB -0.540 41.504 42.059 -0.024 0.000 0.896 64 L HN 0.193 nan 8.230 nan 0.000 0.433 65 S N 0.385 116.065 115.700 -0.033 0.000 2.370 65 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 65 S C 2.047 176.627 174.600 -0.032 0.000 1.033 65 S CA 1.490 59.664 58.200 -0.042 0.000 1.011 65 S CB -0.533 62.632 63.200 -0.059 0.000 0.852 65 S HN 0.525 nan 8.310 nan 0.000 0.457 66 G N 0.568 109.347 108.800 -0.035 0.000 2.448 66 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.219 66 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.219 66 G C 1.318 176.214 174.900 -0.007 0.000 1.127 66 G CA 0.890 45.976 45.100 -0.022 0.000 0.766 66 G HN 0.550 nan 8.290 nan 0.000 0.552 67 L N -0.389 120.833 121.223 -0.002 0.000 2.470 67 L HA 0.435 4.775 4.340 -0.000 0.000 0.219 67 L C 1.637 178.512 176.870 0.007 0.000 1.071 67 L CA 0.107 54.948 54.840 0.002 0.000 0.850 67 L CB 0.175 42.233 42.059 -0.001 0.000 1.040 67 L HN 0.204 nan 8.230 nan 0.000 0.475 68 A N -0.509 122.316 122.820 0.007 0.000 2.269 68 A HA 0.264 4.584 4.320 -0.000 0.000 0.319 68 A C 0.267 177.862 177.584 0.018 0.000 1.110 68 A CA -0.467 51.582 52.037 0.020 0.000 0.847 68 A CB 0.533 19.548 19.000 0.025 0.000 1.161 68 A HN 0.046 nan 8.150 nan 0.000 0.497 69 D N -0.022 120.395 120.400 0.029 0.000 2.091 69 D HA 0.020 4.660 4.640 -0.000 0.000 0.199 69 D C 0.371 176.684 176.300 0.022 0.000 0.980 69 D CA 1.352 55.366 54.000 0.023 0.000 0.831 69 D CB 0.125 40.942 40.800 0.027 0.000 0.987 69 D HN 0.501 nan 8.370 nan 0.000 0.460 70 R N -0.202 120.322 120.500 0.039 0.000 2.673 70 R HA 0.558 4.898 4.340 -0.000 0.000 0.281 70 R C -1.204 175.124 176.300 0.047 0.000 0.991 70 R CA -0.610 55.511 56.100 0.036 0.000 0.896 70 R CB 3.074 33.407 30.300 0.055 0.000 1.201 70 R HN -0.208 nan 8.270 nan 0.000 0.457 71 V N 1.629 121.538 119.914 -0.008 0.000 2.459 71 V HA 0.384 4.503 4.120 -0.000 0.000 0.295 71 V C -0.161 175.884 176.094 -0.082 0.000 1.029 71 V CA -0.705 61.569 62.300 -0.043 0.000 0.874 71 V CB 1.981 33.745 31.823 -0.099 0.000 0.985 71 V HN 0.745 nan 8.190 nan 0.000 0.438 72 T N 4.373 118.891 114.554 -0.060 0.000 2.753 72 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 72 T C 0.090 174.651 174.700 -0.231 0.000 0.981 72 T CA -0.184 61.859 62.100 -0.095 0.000 0.956 72 T CB 1.131 70.050 68.868 0.084 0.000 0.936 72 T HN 0.907 nan 8.240 nan 0.000 0.463 73 A N 4.818 127.484 122.820 -0.257 0.000 2.258 73 A HA 0.738 5.058 4.320 -0.000 0.000 0.316 73 A C -0.313 177.205 177.584 -0.110 0.000 1.279 73 A CA -0.726 51.198 52.037 -0.188 0.000 0.876 73 A CB 0.342 19.234 19.000 -0.179 0.000 1.170 73 A HN 0.849 nan 8.150 nan 0.000 0.520 74 L N 2.494 123.580 121.223 -0.230 0.000 2.317 74 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 74 L C -0.352 176.324 176.870 -0.324 0.000 1.024 74 L CA -0.602 54.059 54.840 -0.300 0.000 0.810 74 L CB 1.617 43.357 42.059 -0.532 0.000 1.240 74 L HN 0.707 nan 8.230 nan 0.000 0.427 75 D N 0.990 121.229 120.400 -0.269 0.000 2.661 75 D HA 0.223 4.863 4.640 -0.000 0.000 0.228 75 D C 0.511 176.643 176.300 -0.280 0.000 1.210 75 D CA -0.408 53.401 54.000 -0.318 0.000 0.826 75 D CB 2.876 43.537 40.800 -0.233 0.000 1.542 75 D HN 0.613 nan 8.370 nan 0.000 0.447 76 G N 0.838 109.455 108.800 -0.305 0.000 2.448 76 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.218 76 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.218 76 G C 0.680 175.502 174.900 -0.130 0.000 1.135 76 G CA 0.563 45.545 45.100 -0.196 0.000 0.784 76 G HN 0.305 nan 8.290 nan 0.000 0.543 77 S N -0.063 115.549 115.700 -0.146 0.000 2.438 77 S HA 0.598 5.068 4.470 -0.000 0.000 0.316 77 S C 1.351 175.875 174.600 -0.127 0.000 1.084 77 S CA 0.200 58.330 58.200 -0.118 0.000 1.107 77 S CB 1.442 64.570 63.200 -0.120 0.000 0.981 77 S HN 0.379 nan 8.310 nan 0.000 0.466 78 A N 4.574 127.334 122.820 -0.100 0.000 1.972 78 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 78 A C 1.741 179.252 177.584 -0.122 0.000 1.169 78 A CA 1.752 53.728 52.037 -0.102 0.000 0.635 78 A CB -0.648 18.310 19.000 -0.069 0.000 0.810 78 A HN 0.857 nan 8.150 nan 0.000 0.446 79 E N -0.468 119.666 120.200 -0.111 0.000 2.077 79 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 79 E C 2.005 178.517 176.600 -0.146 0.000 0.989 79 E CA 1.347 57.679 56.400 -0.114 0.000 0.800 79 E CB -0.342 29.301 29.700 -0.094 0.000 0.746 79 E HN 0.435 nan 8.360 nan 0.000 0.452 80 M N 0.120 119.621 119.600 -0.164 0.000 2.108 80 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 80 M C 2.347 178.497 176.300 -0.249 0.000 1.066 80 M CA 1.418 56.600 55.300 -0.196 0.000 1.107 80 M CB -0.730 31.740 32.600 -0.217 0.000 1.356 80 M HN 0.166 nan 8.290 nan 0.000 0.406 81 I N -0.058 120.343 120.570 -0.283 0.000 2.163 81 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 81 I C 2.564 178.383 176.117 -0.496 0.000 1.085 81 I CA 1.322 62.342 61.300 -0.466 0.000 1.347 81 I CB -0.626 37.183 38.000 -0.319 0.000 1.044 81 I HN 0.228 nan 8.210 nan 0.000 0.408 82 A N 0.431 123.074 122.820 -0.295 0.000 1.908 82 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 82 A C 2.206 179.650 177.584 -0.234 0.000 1.181 82 A CA 1.643 53.541 52.037 -0.231 0.000 0.627 82 A CB -0.476 18.435 19.000 -0.149 0.000 0.818 82 A HN 0.363 nan 8.150 nan 0.000 0.445 83 E N -0.019 120.051 120.200 -0.215 0.000 2.058 83 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 83 E C 2.340 178.782 176.600 -0.263 0.000 0.997 83 E CA 1.409 57.692 56.400 -0.196 0.000 0.801 83 E CB -0.794 28.828 29.700 -0.129 0.000 0.746 83 E HN 0.588 nan 8.360 nan 0.000 0.450 84 A N 1.003 123.651 122.820 -0.287 0.000 1.972 84 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 84 A C 2.460 179.923 177.584 -0.202 0.000 1.169 84 A CA 1.748 53.664 52.037 -0.201 0.000 0.635 84 A CB -0.996 17.817 19.000 -0.312 0.000 0.810 84 A HN 0.333 nan 8.150 nan 0.000 0.446 85 G N 0.341 108.923 108.800 -0.363 0.000 2.479 85 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 85 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 85 G C 1.592 176.439 174.900 -0.089 0.000 1.115 85 G CA 1.021 46.026 45.100 -0.158 0.000 0.757 85 G HN 0.769 nan 8.290 nan 0.000 0.560 86 R N -0.654 119.725 120.500 -0.201 0.000 2.280 86 R HA 0.041 4.381 4.340 -0.000 0.000 0.207 86 R C 1.710 177.896 176.300 -0.190 0.000 1.043 86 R CA 0.897 56.878 56.100 -0.200 0.000 1.006 86 R CB -0.500 29.658 30.300 -0.236 0.000 0.885 86 R HN 0.342 nan 8.270 nan 0.000 0.467 87 H N 0.738 119.802 119.070 -0.010 0.000 2.524 87 H HA 0.103 4.659 4.556 -0.000 0.000 0.282 87 H C 1.042 176.373 175.328 0.004 0.000 1.016 87 H CA 1.023 57.065 56.048 -0.010 0.000 1.270 87 H CB 0.061 29.821 29.762 -0.005 0.000 1.394 87 H HN 0.548 nan 8.280 nan 0.000 0.568 88 G N 1.390 110.262 108.800 0.120 0.000 2.314 88 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 88 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 88 G C -0.042 174.908 174.900 0.085 0.000 1.059 88 G CA 0.041 45.192 45.100 0.085 0.000 0.982 88 G HN 0.307 nan 8.290 nan 0.000 0.505 89 L N 0.575 121.868 121.223 0.117 0.000 2.342 89 L HA 0.245 4.585 4.340 -0.000 0.000 0.285 89 L C 1.366 178.255 176.870 0.032 0.000 1.095 89 L CA -0.859 54.017 54.840 0.061 0.000 0.843 89 L CB 0.615 42.705 42.059 0.052 0.000 1.201 89 L HN 0.122 nan 8.230 nan 0.000 0.445 90 D N 1.995 122.404 120.400 0.015 0.000 2.158 90 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 90 D C 1.170 177.465 176.300 -0.009 0.000 0.995 90 D CA 1.563 55.568 54.000 0.007 0.000 0.846 90 D CB -0.037 40.765 40.800 0.003 0.000 0.941 90 D HN 0.657 nan 8.370 nan 0.000 0.456 91 N N 0.320 119.006 118.700 -0.023 0.000 2.251 91 N HA 0.014 4.753 4.740 -0.000 0.000 0.217 91 N C -0.533 174.934 175.510 -0.072 0.000 1.124 91 N CA -0.103 52.928 53.050 -0.033 0.000 0.843 91 N CB 0.400 38.875 38.487 -0.020 0.000 1.024 91 N HN -0.080 nan 8.380 nan 0.000 0.501 92 V N 0.579 120.419 119.914 -0.123 0.000 2.417 92 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 92 V C -0.119 175.774 176.094 -0.336 0.000 1.024 92 V CA -0.858 61.271 62.300 -0.285 0.000 0.861 92 V CB 1.779 33.336 31.823 -0.443 0.000 0.985 92 V HN 0.134 nan 8.190 nan 0.000 0.436 93 E N 3.808 123.820 120.200 -0.313 0.000 2.175 93 E HA 0.518 4.868 4.350 -0.000 0.000 0.278 93 E C -1.388 174.983 176.600 -0.382 0.000 0.969 93 E CA -0.391 55.871 56.400 -0.230 0.000 0.796 93 E CB 1.729 31.392 29.700 -0.061 0.000 1.104 93 E HN 0.499 nan 8.360 nan 0.000 0.395 94 F N 1.718 121.665 119.950 -0.005 0.000 2.397 94 F HA 0.487 5.014 4.527 -0.000 0.000 0.331 94 F C 0.585 176.364 175.800 -0.034 0.000 1.090 94 F CA -0.605 57.376 58.000 -0.033 0.000 1.065 94 F CB 1.176 40.153 39.000 -0.038 0.000 1.184 94 F HN 0.147 nan 8.300 nan 0.000 0.499 95 R N 1.048 121.622 120.500 0.123 0.000 2.604 95 R HA 0.266 4.605 4.340 -0.000 0.000 0.281 95 R C -1.233 175.059 176.300 -0.014 0.000 1.020 95 R CA -1.074 55.053 56.100 0.045 0.000 0.899 95 R CB 2.392 32.703 30.300 0.019 0.000 1.205 95 R HN 0.647 nan 8.270 nan 0.000 0.450 96 Q N 2.402 122.189 119.800 -0.023 0.000 2.288 96 Q HA 0.164 4.504 4.340 -0.000 0.000 0.254 96 Q C -1.128 174.820 176.000 -0.087 0.000 0.932 96 Q CA -0.005 55.758 55.803 -0.066 0.000 0.902 96 Q CB 1.098 29.809 28.738 -0.046 0.000 1.203 96 Q HN 0.446 nan 8.270 nan 0.000 0.415 97 Q N 2.835 122.544 119.800 -0.152 0.000 2.313 97 Q HA 0.169 4.509 4.340 -0.000 0.000 0.260 97 Q C -2.069 173.810 176.000 -0.201 0.000 0.972 97 Q CA -0.593 55.109 55.803 -0.169 0.000 0.886 97 Q CB 1.566 30.131 28.738 -0.289 0.000 1.373 97 Q HN 0.663 nan 8.270 nan 0.000 0.416 98 D N 3.940 124.291 120.400 -0.080 0.000 2.346 98 D HA 0.103 4.743 4.640 -0.000 0.000 0.260 98 D C 0.375 176.640 176.300 -0.058 0.000 1.252 98 D CA 0.248 54.225 54.000 -0.038 0.000 0.895 98 D CB 0.812 41.665 40.800 0.089 0.000 1.097 98 D HN 0.793 nan 8.370 nan 0.000 0.489 99 L N 3.294 124.367 121.223 -0.250 0.000 2.395 99 L HA -0.020 4.319 4.340 -0.000 0.000 0.218 99 L C 1.370 178.227 176.870 -0.021 0.000 1.130 99 L CA 0.221 54.895 54.840 -0.276 0.000 0.826 99 L CB -0.138 41.504 42.059 -0.695 0.000 0.941 99 L HN 0.393 nan 8.230 nan 0.000 0.451 100 F N -0.893 119.181 119.950 0.207 0.000 2.811 100 F HA 0.023 4.549 4.527 -0.000 0.000 0.301 100 F C 0.840 176.763 175.800 0.205 0.000 1.151 100 F CA 0.297 58.423 58.000 0.209 0.000 1.412 100 F CB -0.067 39.020 39.000 0.145 0.000 1.113 100 F HN -0.037 nan 8.300 nan 0.000 0.579 101 D N -0.673 119.928 120.400 0.335 0.000 2.735 101 D HA 0.083 4.722 4.640 -0.000 0.000 0.291 101 D C -1.705 174.769 176.300 0.291 0.000 1.205 101 D CA -0.041 54.120 54.000 0.268 0.000 0.777 101 D CB 0.141 41.073 40.800 0.220 0.000 1.234 101 D HN 0.083 nan 8.370 nan 0.000 0.520 102 W N 2.013 123.350 121.300 0.061 0.000 3.097 102 W HA 0.531 5.191 4.660 -0.000 0.000 0.335 102 W C -1.550 174.982 176.519 0.023 0.000 1.114 102 W CA -0.612 56.745 57.345 0.020 0.000 1.231 102 W CB 1.508 30.950 29.460 -0.030 0.000 1.388 102 W HN -0.067 nan 8.180 nan 0.000 0.485 103 T N 6.645 120.923 114.554 -0.461 0.000 2.906 103 T HA 0.370 4.720 4.350 -0.000 0.000 0.302 103 T C -2.508 171.823 174.700 -0.615 0.000 1.002 103 T CA -1.211 60.549 62.100 -0.567 0.000 0.988 103 T CB 1.443 70.185 68.868 -0.210 0.000 0.972 103 T HN 0.280 nan 8.240 nan 0.000 0.447 104 P HA 0.245 nan 4.420 nan 0.000 0.269 104 P C -0.237 177.026 177.300 -0.063 0.000 1.215 104 P CA -0.123 62.843 63.100 -0.223 0.000 0.780 104 P CB 1.059 32.709 31.700 -0.084 0.000 0.898 105 D N 0.702 121.136 120.400 0.057 0.000 2.470 105 D HA 0.021 4.661 4.640 -0.000 0.000 0.238 105 D C 0.919 177.184 176.300 -0.058 0.000 1.054 105 D CA 0.487 54.486 54.000 -0.001 0.000 0.896 105 D CB 0.082 40.897 40.800 0.024 0.000 1.118 105 D HN 0.457 nan 8.370 nan 0.000 0.497 106 R N -0.587 119.838 120.500 -0.125 0.000 3.024 106 R HA 0.691 5.031 4.340 -0.000 0.000 0.224 106 R C -0.475 175.583 176.300 -0.403 0.000 1.490 106 R CA -0.895 55.004 56.100 -0.334 0.000 1.057 106 R CB 0.816 30.803 30.300 -0.522 0.000 1.723 106 R HN -0.163 nan 8.270 nan 0.000 0.520 107 Q N -0.836 118.648 119.800 -0.527 0.000 2.423 107 Q HA 0.422 4.762 4.340 -0.000 0.000 0.278 107 Q C -1.489 174.304 176.000 -0.344 0.000 1.097 107 Q CA -0.786 54.881 55.803 -0.227 0.000 0.809 107 Q CB 2.687 31.390 28.738 -0.057 0.000 1.391 107 Q HN 0.439 nan 8.270 nan 0.000 0.428 108 W N 0.410 121.753 121.300 0.072 0.000 2.962 108 W HA 0.240 4.899 4.660 -0.000 0.000 0.341 108 W C 0.103 176.669 176.519 0.078 0.000 1.155 108 W CA -0.480 56.909 57.345 0.073 0.000 1.165 108 W CB 1.562 31.075 29.460 0.089 0.000 1.435 108 W HN 0.726 nan 8.180 nan 0.000 0.546 109 D N 1.112 121.690 120.400 0.298 0.000 2.178 109 D HA 0.082 4.722 4.640 -0.000 0.000 0.202 109 D C 0.524 176.947 176.300 0.206 0.000 0.974 109 D CA 1.216 55.335 54.000 0.198 0.000 0.841 109 D CB 0.516 41.402 40.800 0.143 0.000 0.953 109 D HN 0.226 nan 8.370 nan 0.000 0.478 110 A N -0.116 122.844 122.820 0.234 0.000 2.549 110 A HA 0.547 4.867 4.320 -0.000 0.000 0.297 110 A C -1.148 176.546 177.584 0.184 0.000 1.061 110 A CA -0.596 51.562 52.037 0.201 0.000 0.690 110 A CB 1.906 21.002 19.000 0.160 0.000 1.287 110 A HN -0.105 nan 8.150 nan 0.000 0.402 111 V N 1.512 121.533 119.914 0.179 0.000 2.495 111 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 111 V C -0.962 175.213 176.094 0.134 0.000 1.031 111 V CA -0.370 62.007 62.300 0.129 0.000 0.871 111 V CB 1.399 33.317 31.823 0.158 0.000 0.988 111 V HN 0.845 nan 8.190 nan 0.000 0.432 112 F N 6.369 126.288 119.950 -0.051 0.000 2.565 112 F HA 0.889 5.416 4.527 -0.000 0.000 0.313 112 F C -1.268 174.499 175.800 -0.055 0.000 1.091 112 F CA -1.100 56.807 58.000 -0.155 0.000 0.915 112 F CB 1.852 40.791 39.000 -0.100 0.000 1.208 112 F HN 0.472 nan 8.300 nan 0.000 0.453 113 F N 2.920 122.285 119.950 -0.976 0.000 2.628 113 F HA 0.867 5.394 4.527 -0.000 0.000 0.309 113 F C -1.353 173.845 175.800 -1.005 0.000 1.108 113 F CA -1.459 56.094 58.000 -0.745 0.000 0.971 113 F CB 0.902 39.692 39.000 -0.350 0.000 1.279 113 F HN 0.635 nan 8.300 nan 0.000 0.441 114 A N 1.146 123.700 122.820 -0.444 0.000 2.331 114 A HA 0.710 5.030 4.320 -0.000 0.000 0.320 114 A C -0.629 176.995 177.584 0.067 0.000 1.138 114 A CA -0.962 50.840 52.037 -0.391 0.000 0.790 114 A CB -0.161 18.518 19.000 -0.536 0.000 1.206 114 A HN 1.162 nan 8.150 nan 0.000 0.470 115 H N -0.338 118.774 119.070 0.070 0.000 2.770 115 H HA -0.181 4.375 4.556 -0.000 0.000 0.309 115 H C 0.439 175.911 175.328 0.240 0.000 1.206 115 H CA 1.828 57.953 56.048 0.129 0.000 1.147 115 H CB -0.959 28.917 29.762 0.191 0.000 1.422 115 H HN 0.856 nan 8.280 nan 0.000 0.420 116 W N -0.203 121.086 121.300 -0.019 0.000 2.922 116 W HA 0.026 4.686 4.660 -0.000 0.000 0.260 116 W C 1.505 177.849 176.519 -0.292 0.000 1.088 116 W CA 0.350 57.604 57.345 -0.152 0.000 1.694 116 W CB -0.304 28.934 29.460 -0.371 0.000 1.064 116 W HN 0.271 nan 8.180 nan 0.000 0.611 117 L N 2.797 123.683 121.223 -0.562 0.000 2.081 117 L HA -0.115 4.224 4.340 -0.000 0.000 0.212 117 L C 2.525 179.051 176.870 -0.574 0.000 1.080 117 L CA 2.731 57.137 54.840 -0.723 0.000 0.754 117 L CB -1.235 40.569 42.059 -0.425 0.000 0.893 117 L HN 0.073 nan 8.230 nan 0.000 0.433 118 A N -2.218 120.303 122.820 -0.498 0.000 2.216 118 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 118 A C 1.501 178.706 177.584 -0.630 0.000 1.160 118 A CA 1.155 52.886 52.037 -0.509 0.000 0.725 118 A CB -0.802 17.862 19.000 -0.559 0.000 0.784 118 A HN 0.663 nan 8.150 nan 0.000 0.472 119 H N -1.267 117.529 119.070 -0.456 0.000 2.542 119 H HA 0.288 4.844 4.556 -0.000 0.000 0.283 119 H C -0.622 174.387 175.328 -0.531 0.000 1.059 119 H CA 0.052 55.841 56.048 -0.432 0.000 1.162 119 H CB 0.190 29.711 29.762 -0.402 0.000 1.539 119 H HN 0.177 nan 8.280 nan 0.000 0.543 120 V N 5.372 124.976 119.914 -0.517 0.000 2.328 120 V HA 0.209 4.328 4.120 -0.000 0.000 0.278 120 V C -2.009 174.023 176.094 -0.104 0.000 1.021 120 V CA -1.659 60.462 62.300 -0.298 0.000 0.838 120 V CB 2.099 33.561 31.823 -0.603 0.000 0.999 120 V HN 0.092 nan 8.190 nan 0.000 0.447 121 P HA 0.203 nan 4.420 nan 0.000 0.274 121 P C 0.176 177.509 177.300 0.055 0.000 1.231 121 P CA -0.222 62.852 63.100 -0.043 0.000 0.790 121 P CB 1.318 32.954 31.700 -0.106 0.000 0.951 122 D N 0.979 121.408 120.400 0.049 0.000 2.158 122 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 122 D C 1.298 177.662 176.300 0.107 0.000 0.995 122 D CA 1.573 55.612 54.000 0.066 0.000 0.846 122 D CB -0.412 40.371 40.800 -0.027 0.000 0.941 122 D HN 0.564 nan 8.370 nan 0.000 0.456 123 D N -0.242 120.193 120.400 0.059 0.000 2.371 123 D HA -0.129 4.511 4.640 -0.000 0.000 0.221 123 D C 1.436 177.796 176.300 0.099 0.000 0.986 123 D CA 0.461 54.500 54.000 0.064 0.000 0.899 123 D CB -0.086 40.727 40.800 0.022 0.000 0.902 123 D HN 0.143 nan 8.370 nan 0.000 0.530 124 R N -1.194 119.380 120.500 0.122 0.000 2.373 124 R HA 0.145 4.484 4.340 -0.000 0.000 0.221 124 R C 1.583 178.070 176.300 0.312 0.000 0.893 124 R CA -0.387 55.819 56.100 0.175 0.000 1.049 124 R CB -0.585 29.751 30.300 0.060 0.000 1.119 124 R HN 0.143 nan 8.270 nan 0.000 0.535 125 F N 2.895 122.949 119.950 0.173 0.000 2.043 125 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 125 F C 2.504 178.546 175.800 0.404 0.000 1.118 125 F CA 2.190 60.353 58.000 0.272 0.000 1.202 125 F CB 0.056 39.169 39.000 0.189 0.000 0.965 125 F HN 0.060 nan 8.300 nan 0.000 0.482 126 E N -0.253 120.279 120.200 0.553 0.000 2.077 126 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 126 E C 2.228 179.032 176.600 0.341 0.000 0.989 126 E CA 0.971 57.641 56.400 0.450 0.000 0.800 126 E CB -0.312 29.585 29.700 0.328 0.000 0.746 126 E HN 0.472 nan 8.360 nan 0.000 0.452 127 A N 0.636 123.627 122.820 0.285 0.000 1.930 127 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 127 A C 1.959 179.673 177.584 0.217 0.000 1.175 127 A CA 1.142 53.315 52.037 0.225 0.000 0.627 127 A CB -0.837 18.287 19.000 0.207 0.000 0.815 127 A HN 0.498 nan 8.150 nan 0.000 0.443 128 F N -0.738 119.271 119.950 0.098 0.000 2.091 128 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 128 F C 1.912 177.636 175.800 -0.127 0.000 1.103 128 F CA 1.776 59.750 58.000 -0.044 0.000 1.228 128 F CB -0.591 38.287 39.000 -0.203 0.000 0.984 128 F HN 0.388 nan 8.300 nan 0.000 0.477 129 W N 0.995 122.188 121.300 -0.179 0.000 2.465 129 W HA -0.048 4.611 4.660 -0.000 0.000 0.268 129 W C 2.368 178.895 176.519 0.014 0.000 1.242 129 W CA 1.180 58.390 57.345 -0.225 0.000 1.248 129 W CB -0.267 29.104 29.460 -0.148 0.000 1.118 129 W HN 0.094 nan 8.180 nan 0.000 0.587 130 E N -0.441 119.897 120.200 0.230 0.000 2.072 130 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 130 E C 2.183 178.792 176.600 0.014 0.000 0.985 130 E CA 1.506 58.005 56.400 0.164 0.000 0.801 130 E CB -0.352 29.422 29.700 0.123 0.000 0.750 130 E HN 0.062 nan 8.360 nan 0.000 0.452 131 S N 0.476 116.093 115.700 -0.137 0.000 2.368 131 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 131 S C 2.216 176.575 174.600 -0.401 0.000 1.030 131 S CA 0.886 58.849 58.200 -0.396 0.000 0.999 131 S CB -0.174 62.675 63.200 -0.584 0.000 0.844 131 S HN 0.057 nan 8.310 nan 0.000 0.459 132 V N 2.187 121.905 119.914 -0.327 0.000 2.282 132 V HA -0.257 3.862 4.120 -0.000 0.000 0.249 132 V C 2.484 178.712 176.094 0.223 0.000 1.057 132 V CA 2.220 64.436 62.300 -0.139 0.000 1.032 132 V CB -0.720 30.780 31.823 -0.538 0.000 0.645 132 V HN 0.368 nan 8.190 nan 0.000 0.447 133 R N 1.201 121.952 120.500 0.417 0.000 2.112 133 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 133 R C 2.304 178.701 176.300 0.161 0.000 1.137 133 R CA 2.495 58.835 56.100 0.399 0.000 0.944 133 R CB -0.885 29.584 30.300 0.282 0.000 0.857 133 R HN 0.533 nan 8.270 nan 0.000 0.435 134 S N -0.030 115.704 115.700 0.058 0.000 2.442 134 S HA -0.059 4.411 4.470 -0.000 0.000 0.236 134 S C 1.877 176.517 174.600 0.066 0.000 1.007 134 S CA 0.887 59.092 58.200 0.009 0.000 0.965 134 S CB -0.173 62.983 63.200 -0.073 0.000 0.773 134 S HN 0.577 nan 8.310 nan 0.000 0.504 135 A N 1.035 123.934 122.820 0.132 0.000 2.067 135 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 135 A C 0.957 178.776 177.584 0.393 0.000 1.156 135 A CA 0.284 52.528 52.037 0.344 0.000 0.683 135 A CB -0.190 19.051 19.000 0.401 0.000 0.808 135 A HN 0.296 nan 8.150 nan 0.000 0.455 136 V N 1.403 121.490 119.914 0.289 0.000 2.427 136 V HA 0.446 4.565 4.120 -0.000 0.000 0.268 136 V C 0.880 177.078 176.094 0.174 0.000 1.046 136 V CA -0.480 61.983 62.300 0.271 0.000 0.970 136 V CB 0.093 32.093 31.823 0.295 0.000 1.001 136 V HN 0.494 nan 8.190 nan 0.000 0.476 137 A N 8.017 130.937 122.820 0.166 0.000 2.406 137 A HA 0.508 4.828 4.320 -0.000 0.000 0.243 137 A C -2.187 175.441 177.584 0.072 0.000 1.082 137 A CA -1.113 50.978 52.037 0.090 0.000 0.786 137 A CB -0.329 18.717 19.000 0.077 0.000 1.029 137 A HN 0.697 nan 8.150 nan 0.000 0.495 138 P HA 0.241 nan 4.420 nan 0.000 0.262 138 P C 0.922 178.246 177.300 0.041 0.000 1.182 138 P CA 2.066 65.182 63.100 0.028 0.000 0.761 138 P CB 0.522 32.229 31.700 0.011 0.000 0.795 139 G N 1.927 110.752 108.800 0.042 0.000 2.159 139 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.256 139 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.256 139 G C 0.575 175.521 174.900 0.078 0.000 0.977 139 G CA -0.186 44.944 45.100 0.051 0.000 0.652 139 G HN 0.883 nan 8.290 nan 0.000 0.531 140 G N -1.617 107.244 108.800 0.101 0.000 2.511 140 G HA2 0.751 4.711 3.960 -0.000 0.000 0.316 140 G HA3 0.751 4.711 3.960 -0.000 0.000 0.316 140 G C -0.728 174.278 174.900 0.177 0.000 1.210 140 G CA -0.062 45.123 45.100 0.142 0.000 0.969 140 G HN 0.997 nan 8.290 nan 0.000 0.492 141 V N -0.876 119.163 119.914 0.208 0.000 2.925 141 V HA 0.495 4.615 4.120 -0.000 0.000 0.311 141 V C -0.611 175.647 176.094 0.273 0.000 1.104 141 V CA -0.601 61.841 62.300 0.237 0.000 0.954 141 V CB 2.391 34.320 31.823 0.177 0.000 1.022 141 V HN 0.549 nan 8.190 nan 0.000 0.427 142 V N 3.368 123.473 119.914 0.319 0.000 2.435 142 V HA 0.555 4.675 4.120 -0.000 0.000 0.290 142 V C -0.285 175.874 176.094 0.109 0.000 1.030 142 V CA -0.519 61.927 62.300 0.242 0.000 0.881 142 V CB 1.626 33.646 31.823 0.328 0.000 0.983 142 V HN 0.910 nan 8.190 nan 0.000 0.445 143 E N 4.263 124.455 120.200 -0.013 0.000 2.266 143 E HA 0.732 5.082 4.350 -0.000 0.000 0.268 143 E C -1.484 174.740 176.600 -0.626 0.000 0.879 143 E CA -0.522 55.758 56.400 -0.201 0.000 0.762 143 E CB 2.837 32.601 29.700 0.106 0.000 1.199 143 E HN 0.606 nan 8.360 nan 0.000 0.422 144 F N -1.134 118.219 119.950 -0.996 0.000 2.668 144 F HA 0.674 5.201 4.527 -0.000 0.000 0.309 144 F C -1.592 173.552 175.800 -1.094 0.000 1.117 144 F CA -1.106 56.094 58.000 -1.332 0.000 0.951 144 F CB 0.715 38.871 39.000 -1.407 0.000 1.323 144 F HN 0.138 nan 8.300 nan 0.000 0.451 145 V N 1.806 121.266 119.914 -0.757 0.000 2.628 145 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 145 V C -1.053 174.821 176.094 -0.367 0.000 1.045 145 V CA -0.213 61.786 62.300 -0.500 0.000 0.905 145 V CB 1.655 33.186 31.823 -0.487 0.000 0.997 145 V HN 0.914 nan 8.190 nan 0.000 0.436 146 D N 0.351 120.607 120.400 -0.241 0.000 2.692 146 D HA 0.349 4.989 4.640 -0.000 0.000 0.290 146 D C -0.904 175.308 176.300 -0.146 0.000 1.281 146 D CA -0.228 53.581 54.000 -0.318 0.000 0.804 146 D CB 2.551 43.273 40.800 -0.130 0.000 1.331 146 D HN 0.512 nan 8.370 nan 0.000 0.432 147 V N -0.927 118.852 119.914 -0.226 0.000 3.096 147 V HA 0.703 4.823 4.120 -0.000 0.000 0.306 147 V C 0.173 176.090 176.094 -0.296 0.000 1.088 147 V CA 0.297 62.350 62.300 -0.412 0.000 1.129 147 V CB 1.227 32.607 31.823 -0.737 0.000 1.014 147 V HN 0.578 nan 8.190 nan 0.000 0.486 148 T N 0.779 115.232 114.554 -0.169 0.000 2.787 148 T HA 0.445 4.795 4.350 -0.000 0.000 0.297 148 T C -1.543 173.257 174.700 0.167 0.000 1.221 148 T CA -0.535 61.575 62.100 0.016 0.000 1.006 148 T CB 1.972 70.865 68.868 0.042 0.000 1.328 148 T HN 0.995 nan 8.240 nan 0.000 0.509 149 D N 0.736 121.219 120.400 0.137 0.000 2.423 149 D HA 0.334 4.974 4.640 -0.000 0.000 0.235 149 D C -0.386 175.933 176.300 0.032 0.000 1.011 149 D CA -0.324 53.716 54.000 0.067 0.000 0.963 149 D CB 1.251 42.033 40.800 -0.029 0.000 1.349 149 D HN 0.718 nan 8.370 nan 0.000 0.508 150 H N 0.192 119.280 119.070 0.029 0.000 2.690 150 H HA 0.146 4.702 4.556 -0.000 0.000 0.365 150 H C 0.488 175.824 175.328 0.013 0.000 1.142 150 H CA -0.086 55.972 56.048 0.017 0.000 1.417 150 H CB 1.206 30.971 29.762 0.005 0.000 1.446 150 H HN 0.254 nan 8.280 nan 0.000 0.599 151 E N 2.468 122.715 120.200 0.079 0.000 2.114 151 E HA -0.190 4.159 4.350 -0.000 0.000 0.199 151 E C 1.895 178.472 176.600 -0.039 0.000 1.008 151 E CA 1.178 57.587 56.400 0.014 0.000 0.810 151 E CB -0.150 29.577 29.700 0.045 0.000 0.739 151 E HN 0.673 nan 8.360 nan 0.000 0.456 152 R N 0.152 120.664 120.500 0.021 0.000 2.275 152 R HA 0.113 4.453 4.340 -0.000 0.000 0.199 152 R C 2.361 178.604 176.300 -0.095 0.000 0.989 152 R CA 0.066 56.181 56.100 0.025 0.000 1.016 152 R CB 0.002 30.395 30.300 0.156 0.000 0.918 152 R HN 0.042 nan 8.270 nan 0.000 0.473 153 R N 1.100 121.354 120.500 -0.409 0.000 2.073 153 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 153 R C 2.099 178.295 176.300 -0.173 0.000 1.134 153 R CA 1.312 57.197 56.100 -0.359 0.000 0.952 153 R CB -0.293 29.652 30.300 -0.591 0.000 0.850 153 R HN 0.109 nan 8.270 nan 0.000 0.433 154 L N 1.676 122.804 121.223 -0.158 0.000 2.021 154 L HA -0.219 4.120 4.340 -0.000 0.000 0.215 154 L C 1.815 178.645 176.870 -0.067 0.000 1.074 154 L CA 1.999 56.781 54.840 -0.096 0.000 0.760 154 L CB -0.313 41.699 42.059 -0.077 0.000 0.889 154 L HN 0.250 nan 8.230 nan 0.000 0.433 155 E N -1.425 118.742 120.200 -0.056 0.000 2.152 155 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 155 E C 2.159 178.744 176.600 -0.026 0.000 0.983 155 E CA 0.999 57.379 56.400 -0.034 0.000 0.818 155 E CB -0.092 29.596 29.700 -0.021 0.000 0.758 155 E HN 0.647 nan 8.360 nan 0.000 0.467 156 Q N 0.461 120.246 119.800 -0.025 0.000 2.119 156 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 156 Q C 2.214 178.200 176.000 -0.024 0.000 0.972 156 Q CA 1.273 57.069 55.803 -0.012 0.000 0.847 156 Q CB -0.053 28.690 28.738 0.009 0.000 0.903 156 Q HN 0.296 nan 8.270 nan 0.000 0.433 157 Q N 1.103 120.879 119.800 -0.041 0.000 2.083 157 Q HA -0.167 4.173 4.340 -0.000 0.000 0.198 157 Q C -0.116 175.862 176.000 -0.037 0.000 0.969 157 Q CA 1.135 56.911 55.803 -0.044 0.000 0.838 157 Q CB 0.219 28.919 28.738 -0.064 0.000 0.900 157 Q HN 0.157 nan 8.270 nan 0.000 0.436 158 D N 1.289 121.667 120.400 -0.037 0.000 2.812 158 D HA -0.178 4.461 4.640 -0.000 0.000 0.237 158 D C -1.686 174.596 176.300 -0.030 0.000 1.162 158 D CA 0.951 54.933 54.000 -0.030 0.000 0.740 158 D CB -1.208 39.578 40.800 -0.023 0.000 1.000 158 D HN 0.451 nan 8.370 nan 0.000 0.416 159 D N -0.576 119.803 120.400 -0.034 0.000 2.349 159 D HA 0.360 5.000 4.640 -0.000 0.000 0.232 159 D C 1.228 177.510 176.300 -0.030 0.000 1.071 159 D CA 0.063 54.044 54.000 -0.032 0.000 0.832 159 D CB 1.058 41.836 40.800 -0.037 0.000 1.086 159 D HN 0.068 nan 8.370 nan 0.000 0.504 160 S N 2.556 118.241 115.700 -0.025 0.000 2.461 160 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 160 S C 0.614 175.200 174.600 -0.023 0.000 1.005 160 S CA 0.145 58.331 58.200 -0.024 0.000 0.942 160 S CB -0.309 62.879 63.200 -0.020 0.000 0.776 160 S HN 0.608 nan 8.310 nan 0.000 0.514 161 E N 1.677 121.863 120.200 -0.023 0.000 3.303 161 E HA 0.393 4.743 4.350 -0.000 0.000 0.215 161 E C -2.989 173.596 176.600 -0.024 0.000 1.181 161 E CA -2.416 53.971 56.400 -0.022 0.000 0.998 161 E CB 0.523 30.212 29.700 -0.019 0.000 1.312 161 E HN 0.211 nan 8.360 nan 0.000 0.412 162 P HA -0.016 nan 4.420 nan 0.000 0.267 162 P C -0.439 176.847 177.300 -0.024 0.000 1.209 162 P CA 0.138 63.222 63.100 -0.028 0.000 0.763 162 P CB 0.748 32.431 31.700 -0.029 0.000 0.816 163 E N 2.476 122.662 120.200 -0.024 0.000 2.217 163 E HA 0.021 4.371 4.350 -0.000 0.000 0.279 163 E C 1.337 177.928 176.600 -0.015 0.000 1.068 163 E CA -0.231 56.157 56.400 -0.020 0.000 0.882 163 E CB 1.055 30.743 29.700 -0.021 0.000 1.039 163 E HN 0.291 nan 8.360 nan 0.000 0.418 164 V N 1.352 121.258 119.914 -0.014 0.000 2.871 164 V HA 0.133 4.253 4.120 -0.000 0.000 0.256 164 V C 0.862 176.957 176.094 0.001 0.000 1.082 164 V CA 0.899 63.195 62.300 -0.007 0.000 1.105 164 V CB -0.169 31.642 31.823 -0.020 0.000 0.713 164 V HN 0.469 nan 8.190 nan 0.000 0.473 165 A N 0.113 122.929 122.820 -0.007 0.000 2.340 165 A HA 0.677 4.997 4.320 -0.000 0.000 0.268 165 A C -0.399 177.181 177.584 -0.006 0.000 1.100 165 A CA -0.180 51.852 52.037 -0.008 0.000 0.803 165 A CB 1.136 20.126 19.000 -0.016 0.000 1.043 165 A HN 0.593 nan 8.150 nan 0.000 0.488 166 V N 2.418 122.325 119.914 -0.012 0.000 2.686 166 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 166 V C 0.040 176.102 176.094 -0.053 0.000 1.065 166 V CA -0.668 61.622 62.300 -0.017 0.000 0.894 166 V CB 1.890 33.723 31.823 0.016 0.000 1.004 166 V HN 1.010 nan 8.190 nan 0.000 0.424 167 R N 5.056 125.529 120.500 -0.044 0.000 2.234 167 R HA 0.523 4.863 4.340 -0.000 0.000 0.324 167 R C -0.513 175.751 176.300 -0.060 0.000 1.054 167 R CA -0.442 55.626 56.100 -0.054 0.000 0.912 167 R CB 0.489 30.768 30.300 -0.035 0.000 1.030 167 R HN 0.593 nan 8.270 nan 0.000 0.455 168 R N 2.415 122.855 120.500 -0.101 0.000 2.711 168 R HA 0.337 4.677 4.340 -0.000 0.000 0.284 168 R C -0.836 175.505 176.300 0.070 0.000 0.968 168 R CA -0.751 55.310 56.100 -0.065 0.000 0.924 168 R CB 2.164 32.277 30.300 -0.312 0.000 1.162 168 R HN 0.623 nan 8.270 nan 0.000 0.465 169 T N 3.022 117.648 114.554 0.120 0.000 2.949 169 T HA 0.325 4.675 4.350 -0.000 0.000 0.300 169 T C -0.193 174.603 174.700 0.160 0.000 0.988 169 T CA -0.749 61.432 62.100 0.135 0.000 0.993 169 T CB 0.438 69.338 68.868 0.053 0.000 0.984 169 T HN 0.168 nan 8.240 nan 0.000 0.442 170 L N 4.398 125.742 121.223 0.203 0.000 2.473 170 L HA 0.244 4.584 4.340 -0.000 0.000 0.265 170 L C 1.939 178.861 176.870 0.087 0.000 1.243 170 L CA 0.264 55.191 54.840 0.144 0.000 0.822 170 L CB -0.121 42.025 42.059 0.145 0.000 1.101 170 L HN 0.795 nan 8.230 nan 0.000 0.507 171 Q N 0.222 120.059 119.800 0.062 0.000 2.436 171 Q HA -0.125 4.215 4.340 -0.000 0.000 0.209 171 Q C 0.863 176.884 176.000 0.035 0.000 0.965 171 Q CA 1.030 56.858 55.803 0.042 0.000 0.910 171 Q CB -0.640 28.117 28.738 0.031 0.000 0.980 171 Q HN 0.725 nan 8.270 nan 0.000 0.491 172 D N -0.374 120.052 120.400 0.043 0.000 2.347 172 D HA 0.091 4.731 4.640 -0.000 0.000 0.213 172 D C 1.318 177.634 176.300 0.028 0.000 0.985 172 D CA 0.876 54.896 54.000 0.034 0.000 0.879 172 D CB -0.161 40.662 40.800 0.039 0.000 0.919 172 D HN 0.332 nan 8.370 nan 0.000 0.526 173 G N 0.424 109.243 108.800 0.032 0.000 2.218 173 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 173 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 173 G C 0.213 175.107 174.900 -0.011 0.000 0.994 173 G CA -0.088 45.019 45.100 0.012 0.000 0.637 173 G HN 0.605 nan 8.290 nan 0.000 0.505 174 R N 0.697 121.194 120.500 -0.004 0.000 2.438 174 R HA 0.672 5.012 4.340 -0.000 0.000 0.287 174 R C -0.454 175.769 176.300 -0.129 0.000 1.077 174 R CA 0.248 56.290 56.100 -0.097 0.000 1.034 174 R CB 1.411 31.661 30.300 -0.083 0.000 0.993 174 R HN 0.159 nan 8.270 nan 0.000 0.459 175 S N 1.935 117.432 115.700 -0.337 0.000 2.568 175 S HA 0.745 5.214 4.470 -0.000 0.000 0.302 175 S C -1.426 172.856 174.600 -0.531 0.000 1.082 175 S CA -0.653 57.408 58.200 -0.232 0.000 1.009 175 S CB 0.660 63.775 63.200 -0.142 0.000 1.069 175 S HN 0.463 nan 8.310 nan 0.000 0.500 176 F N 1.391 121.326 119.950 -0.024 0.000 2.601 176 F HA 0.533 5.060 4.527 -0.000 0.000 0.309 176 F C 0.274 175.979 175.800 -0.159 0.000 1.089 176 F CA -0.861 57.099 58.000 -0.066 0.000 0.940 176 F CB 1.786 40.778 39.000 -0.014 0.000 1.273 176 F HN 0.326 nan 8.300 nan 0.000 0.450 177 R N 2.918 123.458 120.500 0.067 0.000 2.346 177 R HA 0.754 5.094 4.340 -0.000 0.000 0.311 177 R C -0.775 175.496 176.300 -0.048 0.000 0.983 177 R CA -0.700 55.387 56.100 -0.021 0.000 0.880 177 R CB 1.624 31.919 30.300 -0.009 0.000 1.100 177 R HN 0.719 nan 8.270 nan 0.000 0.453 178 I N -1.398 119.110 120.570 -0.103 0.000 3.067 178 I HA 0.521 4.691 4.170 -0.000 0.000 0.312 178 I C -0.424 175.706 176.117 0.022 0.000 1.073 178 I CA -1.334 59.930 61.300 -0.060 0.000 1.016 178 I CB 1.770 39.674 38.000 -0.160 0.000 1.227 178 I HN 0.118 nan 8.210 nan 0.000 0.456 179 V N 2.521 122.489 119.914 0.090 0.000 2.614 179 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 179 V C 0.027 176.181 176.094 0.101 0.000 1.049 179 V CA -0.010 62.330 62.300 0.066 0.000 1.038 179 V CB 0.714 32.550 31.823 0.022 0.000 0.980 179 V HN 0.712 nan 8.190 nan 0.000 0.481 180 K N 3.956 124.373 120.400 0.028 0.000 2.803 180 K HA 0.414 4.734 4.320 -0.000 0.000 0.229 180 K C -1.445 175.190 176.600 0.058 0.000 1.084 180 K CA -0.211 56.079 56.287 0.005 0.000 1.063 180 K CB 1.245 33.814 32.500 0.116 0.000 1.254 180 K HN 0.418 nan 8.250 nan 0.000 0.551 181 V N 4.851 124.739 119.914 -0.044 0.000 2.304 181 V HA 0.433 4.553 4.120 -0.000 0.000 0.269 181 V C -0.138 175.961 176.094 0.008 0.000 1.036 181 V CA -0.632 61.681 62.300 0.021 0.000 0.840 181 V CB -0.051 31.757 31.823 -0.025 0.000 1.036 181 V HN 0.479 nan 8.190 nan 0.000 0.466 182 F N 4.712 124.613 119.950 -0.082 0.000 2.502 182 F HA 0.403 4.930 4.527 -0.000 0.000 0.371 182 F C 1.138 176.900 175.800 -0.063 0.000 1.083 182 F CA 0.071 58.027 58.000 -0.074 0.000 1.174 182 F CB 0.434 39.387 39.000 -0.077 0.000 1.096 182 F HN 0.358 nan 8.300 nan 0.000 0.545 183 R N 2.030 122.565 120.500 0.058 0.000 2.562 183 R HA 0.391 4.731 4.340 -0.000 0.000 0.298 183 R C -0.332 175.995 176.300 0.045 0.000 0.961 183 R CA -0.864 55.260 56.100 0.041 0.000 0.881 183 R CB 1.919 32.238 30.300 0.031 0.000 1.159 183 R HN 0.672 nan 8.270 nan 0.000 0.450 184 S N 2.219 117.936 115.700 0.029 0.000 2.614 184 S HA 0.207 4.677 4.470 -0.000 0.000 0.265 184 S C -1.756 172.866 174.600 0.037 0.000 1.303 184 S CA -1.084 57.134 58.200 0.029 0.000 1.000 184 S CB 1.219 64.422 63.200 0.004 0.000 0.935 184 S HN 0.291 nan 8.310 nan 0.000 0.551 185 P HA -0.110 nan 4.420 nan 0.000 0.215 185 P C 1.691 179.008 177.300 0.027 0.000 1.157 185 P CA 2.203 65.326 63.100 0.038 0.000 0.874 185 P CB -0.315 31.408 31.700 0.038 0.000 0.790 186 A N -0.021 122.811 122.820 0.019 0.000 1.883 186 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 186 A C 2.367 179.949 177.584 -0.003 0.000 1.186 186 A CA 2.198 54.240 52.037 0.009 0.000 0.624 186 A CB -1.464 17.540 19.000 0.007 0.000 0.822 186 A HN 0.286 nan 8.150 nan 0.000 0.444 187 E N -0.190 120.004 120.200 -0.009 0.000 2.051 187 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 187 E C 1.940 178.516 176.600 -0.040 0.000 0.991 187 E CA 1.293 57.672 56.400 -0.034 0.000 0.799 187 E CB -0.275 29.399 29.700 -0.043 0.000 0.748 187 E HN 0.602 nan 8.360 nan 0.000 0.449 188 L N 0.598 121.824 121.223 0.004 0.000 2.083 188 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 188 L C 2.648 179.529 176.870 0.018 0.000 1.083 188 L CA 1.569 56.434 54.840 0.042 0.000 0.752 188 L CB -0.465 41.689 42.059 0.159 0.000 0.899 188 L HN 0.257 nan 8.230 nan 0.000 0.433 189 T N -0.986 113.576 114.554 0.015 0.000 2.674 189 T HA -0.222 4.128 4.350 -0.000 0.000 0.265 189 T C 1.707 176.407 174.700 0.000 0.000 1.039 189 T CA 1.379 63.485 62.100 0.010 0.000 1.150 189 T CB -0.192 68.684 68.868 0.014 0.000 0.864 189 T HN 0.322 nan 8.240 nan 0.000 0.427 190 E N 0.797 120.991 120.200 -0.011 0.000 2.048 190 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 190 E C 2.587 179.170 176.600 -0.029 0.000 1.021 190 E CA 1.316 57.705 56.400 -0.018 0.000 0.825 190 E CB -0.085 29.597 29.700 -0.030 0.000 0.756 190 E HN 0.370 nan 8.360 nan 0.000 0.454 191 R N -0.061 120.398 120.500 -0.068 0.000 2.092 191 R HA -0.096 4.243 4.340 -0.000 0.000 0.231 191 R C 2.444 178.721 176.300 -0.037 0.000 1.119 191 R CA 0.940 56.976 56.100 -0.106 0.000 0.970 191 R CB -0.202 29.930 30.300 -0.280 0.000 0.864 191 R HN 0.212 nan 8.270 nan 0.000 0.440 192 L N -0.346 120.855 121.223 -0.038 0.000 2.270 192 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 192 L C 2.200 179.131 176.870 0.101 0.000 1.104 192 L CA 0.884 55.694 54.840 -0.051 0.000 0.804 192 L CB -0.339 41.550 42.059 -0.283 0.000 0.937 192 L HN 0.149 nan 8.230 nan 0.000 0.450 193 T N 0.263 114.858 114.554 0.067 0.000 2.652 193 T HA -0.222 4.127 4.350 -0.000 0.000 0.267 193 T C 2.079 176.823 174.700 0.073 0.000 1.039 193 T CA 1.497 63.644 62.100 0.078 0.000 1.153 193 T CB -0.304 68.591 68.868 0.045 0.000 0.863 193 T HN 0.431 nan 8.240 nan 0.000 0.428 194 A N 1.102 123.953 122.820 0.052 0.000 1.948 194 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 194 A C 1.902 179.534 177.584 0.080 0.000 1.177 194 A CA 1.349 53.416 52.037 0.049 0.000 0.636 194 A CB -0.726 18.290 19.000 0.027 0.000 0.815 194 A HN 0.398 nan 8.150 nan 0.000 0.449 195 L N -0.927 120.375 121.223 0.132 0.000 2.627 195 L HA 0.251 4.591 4.340 -0.000 0.000 0.233 195 L C 1.682 178.662 176.870 0.183 0.000 1.144 195 L CA 1.078 56.038 54.840 0.199 0.000 0.892 195 L CB -0.524 41.715 42.059 0.300 0.000 1.039 195 L HN 0.623 nan 8.230 nan 0.000 0.442 196 G N -2.763 106.100 108.800 0.105 0.000 2.157 196 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 196 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 196 G C -0.116 174.725 174.900 -0.098 0.000 0.979 196 G CA -0.263 44.825 45.100 -0.019 0.000 0.650 196 G HN 0.245 nan 8.290 nan 0.000 0.529 197 W N 1.560 122.844 121.300 -0.026 0.000 2.381 197 W HA 0.623 5.283 4.660 -0.000 0.000 0.329 197 W C 0.762 177.270 176.519 -0.020 0.000 1.157 197 W CA -0.009 57.320 57.345 -0.027 0.000 1.240 197 W CB 1.265 30.670 29.460 -0.091 0.000 1.199 197 W HN 0.321 nan 8.180 nan 0.000 0.579 198 S N 1.570 117.392 115.700 0.205 0.000 2.429 198 S HA 0.680 5.150 4.470 -0.000 0.000 0.302 198 S C -0.772 173.921 174.600 0.155 0.000 1.115 198 S CA -0.928 57.356 58.200 0.140 0.000 1.095 198 S CB 0.613 63.862 63.200 0.082 0.000 0.987 198 S HN 0.408 nan 8.310 nan 0.000 0.474 199 C N 2.527 121.889 119.300 0.104 0.000 2.498 199 C HA 0.751 5.211 4.460 -0.000 0.000 0.316 199 C C 0.244 175.256 174.990 0.036 0.000 1.209 199 C CA -0.793 58.265 59.018 0.067 0.000 1.518 199 C CB 1.346 29.109 27.740 0.038 0.000 2.147 199 C HN 0.878 nan 8.230 nan 0.000 0.483 200 S N 1.820 117.531 115.700 0.019 0.000 2.594 200 S HA 0.583 5.053 4.470 -0.000 0.000 0.322 200 S C -0.556 174.035 174.600 -0.015 0.000 1.085 200 S CA -0.419 57.789 58.200 0.013 0.000 1.116 200 S CB 0.905 64.121 63.200 0.026 0.000 0.979 200 S HN 0.531 nan 8.310 nan 0.000 0.465 201 V N 3.762 123.667 119.914 -0.016 0.000 2.444 201 V HA 0.561 4.681 4.120 -0.000 0.000 0.294 201 V C -0.662 175.437 176.094 0.007 0.000 1.022 201 V CA -0.719 61.558 62.300 -0.039 0.000 0.850 201 V CB 1.787 33.589 31.823 -0.034 0.000 0.992 201 V HN 0.746 nan 8.190 nan 0.000 0.426 202 D N 2.731 123.148 120.400 0.028 0.000 2.819 202 D HA 0.230 4.869 4.640 -0.000 0.000 0.232 202 D C -0.711 175.640 176.300 0.086 0.000 1.160 202 D CA -0.484 53.549 54.000 0.054 0.000 0.858 202 D CB 3.050 43.882 40.800 0.053 0.000 1.610 202 D HN 0.654 nan 8.370 nan 0.000 0.481 203 E N 1.519 121.772 120.200 0.088 0.000 2.166 203 E HA 0.131 4.481 4.350 -0.000 0.000 0.279 203 E C 1.009 177.690 176.600 0.135 0.000 1.095 203 E CA -0.286 56.188 56.400 0.122 0.000 0.888 203 E CB 0.786 30.549 29.700 0.105 0.000 1.041 203 E HN 0.325 nan 8.360 nan 0.000 0.414 204 V N 2.248 122.276 119.914 0.190 0.000 3.354 204 V HA 0.219 4.338 4.120 -0.000 0.000 0.258 204 V C 0.583 176.825 176.094 0.248 0.000 1.159 204 V CA 0.329 62.739 62.300 0.182 0.000 1.125 204 V CB -0.216 31.712 31.823 0.176 0.000 0.774 204 V HN 0.668 nan 8.190 nan 0.000 0.464 205 H N -0.219 118.966 119.070 0.192 0.000 3.079 205 H HA 0.395 4.950 4.556 -0.000 0.000 0.356 205 H C -3.221 172.274 175.328 0.278 0.000 1.221 205 H CA -1.510 54.660 56.048 0.203 0.000 1.185 205 H CB 2.702 32.574 29.762 0.182 0.000 1.882 205 H HN 0.003 nan 8.280 nan 0.000 0.543 206 P HA 0.045 nan 4.420 nan 0.000 0.261 206 P C 0.683 178.127 177.300 0.241 0.000 1.183 206 P CA 2.266 65.381 63.100 0.025 0.000 0.761 206 P CB 0.297 31.927 31.700 -0.117 0.000 0.785 207 G N 1.495 110.376 108.800 0.136 0.000 2.199 207 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 207 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 207 G C -0.140 174.592 174.900 -0.280 0.000 0.982 207 G CA -0.433 44.641 45.100 -0.043 0.000 0.632 207 G HN 0.433 nan 8.290 nan 0.000 0.529 208 F N 0.655 120.713 119.950 0.180 0.000 2.565 208 F HA 0.785 5.312 4.527 -0.000 0.000 0.313 208 F C 0.329 176.203 175.800 0.123 0.000 1.091 208 F CA -1.033 57.065 58.000 0.164 0.000 0.915 208 F CB 1.911 41.050 39.000 0.232 0.000 1.208 208 F HN 0.233 nan 8.300 nan 0.000 0.453 209 L N 1.456 122.824 121.223 0.243 0.000 2.323 209 L HA 0.699 5.039 4.340 -0.000 0.000 0.265 209 L C -2.192 174.743 176.870 0.110 0.000 1.012 209 L CA -0.881 54.050 54.840 0.150 0.000 0.820 209 L CB 2.717 44.818 42.059 0.071 0.000 1.334 209 L HN 0.766 nan 8.230 nan 0.000 0.427 210 Y N 1.256 121.520 120.300 -0.060 0.000 2.442 210 Y HA 0.757 5.307 4.550 -0.000 0.000 0.344 210 Y C -0.746 174.973 175.900 -0.301 0.000 0.976 210 Y CA -0.413 57.587 58.100 -0.167 0.000 1.040 210 Y CB 2.090 40.507 38.460 -0.073 0.000 1.228 210 Y HN 0.955 nan 8.280 nan 0.000 0.451 211 A N 3.250 125.660 122.820 -0.684 0.000 2.386 211 A HA 0.772 5.092 4.320 -0.000 0.000 0.311 211 A C -1.187 176.129 177.584 -0.447 0.000 1.068 211 A CA -0.665 50.966 52.037 -0.678 0.000 0.743 211 A CB 1.314 19.423 19.000 -1.485 0.000 1.258 211 A HN 0.637 nan 8.150 nan 0.000 0.429 212 T N 1.358 115.828 114.554 -0.140 0.000 2.809 212 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 212 T C -0.833 173.889 174.700 0.037 0.000 0.992 212 T CA -0.179 61.919 62.100 -0.004 0.000 0.957 212 T CB 0.480 69.401 68.868 0.090 0.000 0.942 212 T HN 0.699 nan 8.240 nan 0.000 0.439 213 C N 3.526 122.902 119.300 0.126 0.000 2.441 213 C HA 0.635 5.095 4.460 -0.000 0.000 0.318 213 C C 0.250 175.523 174.990 0.473 0.000 1.222 213 C CA -1.192 57.986 59.018 0.267 0.000 1.474 213 C CB 0.856 28.699 27.740 0.172 0.000 2.125 213 C HN 0.844 nan 8.230 nan 0.000 0.479 214 R N 3.071 123.842 120.500 0.451 0.000 2.387 214 R HA 0.529 4.869 4.340 -0.000 0.000 0.314 214 R C -2.432 173.970 176.300 0.169 0.000 0.958 214 R CA -1.109 55.179 56.100 0.314 0.000 0.846 214 R CB 1.721 32.116 30.300 0.158 0.000 1.147 214 R HN 0.526 nan 8.270 nan 0.000 0.447 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 62.552 63.100 -0.914 0.000 0.800 215 P CB 0.000 31.284 31.700 -0.694 0.000 0.726