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 2oy0_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTLGEVWKER LNQMTKEEFT RYRKEAIIEV DRSAAKHARK EGNVTGGHPV DATA SEQUENCE SRGTAKLRWL VERRFLEPVG KVIDLGCGRG GWCYYMATQK RVQEVRGYTK DATA SEQUENCE GGPGHEEPQL VQSYGWNIVT MKSGVDVFYR PSECCDTLLC DIGESSSSAE DATA SEQUENCE VEEHRTIRVL EMVEDWLHRG PREFCVKVLC PYMPKVIEKM ELLQRRYGGG DATA SEQUENCE LVRNPLSRNS THEMYWVSRA SGNVVHSVNM TSQVLLGRME KRTWKGPQYE DATA SEQUENCE EDVNLGSGTR AV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.333 176.300 0.055 0.000 0.893 6 R CA 0.000 56.127 56.100 0.046 0.000 0.921 6 R CB 0.000 30.326 30.300 0.043 0.000 0.687 7 T N -0.398 114.203 114.554 0.079 0.000 2.899 7 T HA 0.316 5.363 4.350 1.162 0.000 0.295 7 T C 1.918 176.663 174.700 0.075 0.000 1.033 7 T CA -0.756 61.394 62.100 0.084 0.000 1.084 7 T CB 0.891 69.837 68.868 0.129 0.000 0.979 7 T HN 0.501 nan 8.240 nan 0.000 0.532 8 L N 1.556 122.806 121.223 0.045 0.000 2.261 8 L HA 0.022 5.060 4.340 1.162 0.000 0.216 8 L C 2.842 179.710 176.870 -0.003 0.000 1.114 8 L CA 1.390 56.249 54.840 0.032 0.000 0.777 8 L CB -0.973 41.099 42.059 0.022 0.000 0.910 8 L HN 1.021 nan 8.230 nan 0.000 0.440 9 G N -0.559 108.166 108.800 -0.125 0.000 2.421 9 G HA2 -0.192 4.465 3.960 1.162 0.000 0.217 9 G HA3 -0.192 4.465 3.960 1.162 0.000 0.217 9 G C 1.450 176.125 174.900 -0.374 0.000 1.143 9 G CA 0.237 44.946 45.100 -0.651 0.000 0.784 9 G HN 0.381 nan 8.290 nan 0.000 0.541 10 E N 0.027 120.279 120.200 0.087 0.000 2.072 10 E HA -0.098 4.950 4.350 1.162 0.000 0.191 10 E C 2.866 179.541 176.600 0.126 0.000 0.985 10 E CA 1.291 57.828 56.400 0.228 0.000 0.801 10 E CB -0.115 29.714 29.700 0.215 0.000 0.750 10 E HN 0.419 nan 8.360 nan 0.000 0.452 11 V N -0.906 119.064 119.914 0.094 0.000 2.490 11 V HA -0.184 4.633 4.120 1.162 0.000 0.250 11 V C 1.979 178.108 176.094 0.058 0.000 1.061 11 V CA 1.581 63.918 62.300 0.061 0.000 1.064 11 V CB -1.006 30.849 31.823 0.055 0.000 0.670 11 V HN 0.438 nan 8.190 nan 0.000 0.461 12 W N 1.187 122.436 121.300 -0.084 0.000 2.374 12 W HA -0.037 5.322 4.660 1.165 0.000 0.288 12 W C 2.315 178.804 176.519 -0.049 0.000 1.218 12 W CA 1.858 59.157 57.345 -0.076 0.000 1.245 12 W CB -0.009 29.391 29.460 -0.099 0.000 1.126 12 W HN 0.036 nan 8.180 nan 0.000 0.545 13 K N 0.680 120.955 120.400 -0.209 0.000 2.098 13 K HA -0.064 4.953 4.320 1.162 0.000 0.203 13 K C 1.851 178.299 176.600 -0.254 0.000 1.051 13 K CA 1.576 57.638 56.287 -0.376 0.000 0.957 13 K CB -0.407 32.105 32.500 0.021 0.000 0.738 13 K HN 0.340 nan 8.250 nan 0.000 0.447 14 E N 0.289 120.416 120.200 -0.122 0.000 2.058 14 E HA -0.224 4.823 4.350 1.162 0.000 0.194 14 E C 2.205 178.722 176.600 -0.138 0.000 0.997 14 E CA 1.208 57.552 56.400 -0.092 0.000 0.801 14 E CB -0.094 29.581 29.700 -0.041 0.000 0.746 14 E HN 0.157 nan 8.360 nan 0.000 0.450 15 R N 1.042 121.436 120.500 -0.175 0.000 2.070 15 R HA -0.139 4.899 4.340 1.162 0.000 0.232 15 R C 2.513 178.664 176.300 -0.248 0.000 1.138 15 R CA 0.996 56.981 56.100 -0.190 0.000 0.936 15 R CB -0.510 29.676 30.300 -0.189 0.000 0.839 15 R HN 0.153 nan 8.270 nan 0.000 0.429 16 L N 1.650 122.634 121.223 -0.398 0.000 1.997 16 L HA -0.317 4.721 4.340 1.162 0.000 0.227 16 L C 1.264 178.028 176.870 -0.177 0.000 1.087 16 L CA 2.201 56.830 54.840 -0.352 0.000 0.797 16 L CB -1.376 40.331 42.059 -0.588 0.000 0.902 16 L HN 0.437 nan 8.230 nan 0.000 0.441 17 N N 0.172 118.760 118.700 -0.188 0.000 2.513 17 N HA -0.200 5.238 4.740 1.162 0.000 0.187 17 N C 1.442 176.890 175.510 -0.104 0.000 1.056 17 N CA 0.978 53.949 53.050 -0.132 0.000 0.907 17 N CB -0.081 38.335 38.487 -0.119 0.000 0.954 17 N HN 0.652 nan 8.380 nan 0.000 0.445 18 Q N -0.565 119.174 119.800 -0.100 0.000 2.280 18 Q HA 0.244 5.282 4.340 1.162 0.000 0.201 18 Q C 0.395 176.357 176.000 -0.064 0.000 0.890 18 Q CA -0.088 55.669 55.803 -0.076 0.000 0.947 18 Q CB 0.523 29.218 28.738 -0.072 0.000 1.081 18 Q HN 0.323 nan 8.270 nan 0.000 0.502 19 M N 0.287 119.853 119.600 -0.056 0.000 2.114 19 M HA 0.189 5.366 4.480 1.162 0.000 0.280 19 M C 0.653 176.947 176.300 -0.009 0.000 1.209 19 M CA -0.080 55.207 55.300 -0.022 0.000 1.044 19 M CB 0.814 33.432 32.600 0.029 0.000 1.404 19 M HN 0.003 nan 8.290 nan 0.000 0.499 20 T N -2.910 111.653 114.554 0.015 0.000 2.948 20 T HA 0.333 5.381 4.350 1.162 0.000 0.285 20 T C 0.756 175.498 174.700 0.071 0.000 1.019 20 T CA -1.006 61.101 62.100 0.010 0.000 1.013 20 T CB 1.741 70.606 68.868 -0.006 0.000 1.117 20 T HN 0.655 nan 8.240 nan 0.000 0.533 21 K N 0.480 120.905 120.400 0.043 0.000 2.001 21 K HA -0.181 4.837 4.320 1.162 0.000 0.214 21 K C 2.128 178.818 176.600 0.149 0.000 1.050 21 K CA 2.087 58.430 56.287 0.093 0.000 0.934 21 K CB -0.275 32.246 32.500 0.035 0.000 0.718 21 K HN 0.798 nan 8.250 nan 0.000 0.443 22 E N 0.459 120.697 120.200 0.064 0.000 2.110 22 E HA -0.248 4.799 4.350 1.162 0.000 0.193 22 E C 1.910 178.510 176.600 -0.001 0.000 0.988 22 E CA 1.611 58.027 56.400 0.026 0.000 0.804 22 E CB -0.324 29.370 29.700 -0.010 0.000 0.745 22 E HN 0.606 nan 8.360 nan 0.000 0.458 23 E N 0.576 120.776 120.200 0.001 0.000 2.158 23 E HA -0.135 4.912 4.350 1.162 0.000 0.191 23 E C 1.978 178.600 176.600 0.037 0.000 0.982 23 E CA 0.322 56.692 56.400 -0.049 0.000 0.823 23 E CB -0.364 29.296 29.700 -0.066 0.000 0.766 23 E HN 0.209 nan 8.360 nan 0.000 0.468 24 F N 2.242 122.185 119.950 -0.011 0.000 2.051 24 F HA -0.180 5.042 4.527 1.159 0.000 0.296 24 F C 2.418 178.259 175.800 0.068 0.000 1.122 24 F CA 2.527 60.555 58.000 0.048 0.000 1.201 24 F CB -1.015 37.994 39.000 0.016 0.000 0.978 24 F HN 0.132 nan 8.300 nan 0.000 0.472 25 T N -1.069 113.443 114.554 -0.070 0.000 2.897 25 T HA -0.227 4.821 4.350 1.162 0.000 0.271 25 T C 2.053 176.649 174.700 -0.174 0.000 1.084 25 T CA 1.451 63.445 62.100 -0.178 0.000 1.123 25 T CB -0.647 68.248 68.868 0.045 0.000 0.865 25 T HN 0.519 nan 8.240 nan 0.000 0.496 26 R N -0.505 119.922 120.500 -0.121 0.000 2.052 26 R HA 0.027 5.064 4.340 1.162 0.000 0.224 26 R C 2.358 178.626 176.300 -0.053 0.000 1.149 26 R CA 0.719 56.757 56.100 -0.104 0.000 0.962 26 R CB -0.815 29.372 30.300 -0.188 0.000 0.856 26 R HN 0.459 nan 8.270 nan 0.000 0.433 27 Y N 2.455 122.668 120.300 -0.146 0.000 2.069 27 Y HA -0.404 4.845 4.550 1.166 0.000 0.278 27 Y C 2.473 178.352 175.900 -0.036 0.000 1.175 27 Y CA 2.677 60.775 58.100 -0.002 0.000 1.134 27 Y CB -0.192 38.263 38.460 -0.010 0.000 0.965 27 Y HN 0.183 nan 8.280 nan 0.000 0.498 28 R N 0.575 120.767 120.500 -0.514 0.000 2.096 28 R HA -0.180 4.858 4.340 1.162 0.000 0.240 28 R C 1.603 177.673 176.300 -0.384 0.000 1.139 28 R CA 2.185 57.952 56.100 -0.555 0.000 0.952 28 R CB -0.704 29.295 30.300 -0.502 0.000 0.854 28 R HN 0.276 nan 8.270 nan 0.000 0.436 29 K N 0.967 121.208 120.400 -0.264 0.000 2.437 29 K HA 0.118 5.135 4.320 1.162 0.000 0.198 29 K C -0.086 176.431 176.600 -0.138 0.000 1.024 29 K CA -0.136 56.034 56.287 -0.195 0.000 1.148 29 K CB 0.373 32.777 32.500 -0.159 0.000 0.860 29 K HN 0.198 nan 8.250 nan 0.000 0.515 30 E N 0.805 120.942 120.200 -0.104 0.000 2.344 30 E HA 0.052 5.099 4.350 1.162 0.000 0.270 30 E C 0.533 177.095 176.600 -0.064 0.000 1.021 30 E CA 0.278 56.684 56.400 0.010 0.000 0.887 30 E CB 0.943 30.771 29.700 0.213 0.000 0.997 30 E HN 0.306 nan 8.360 nan 0.000 0.429 31 A N 3.040 125.831 122.820 -0.048 0.000 3.052 31 A HA -0.269 4.748 4.320 1.162 0.000 0.271 31 A C 0.758 178.279 177.584 -0.106 0.000 1.246 31 A CA 1.627 53.620 52.037 -0.073 0.000 0.966 31 A CB -2.524 16.427 19.000 -0.082 0.000 1.024 31 A HN 0.651 nan 8.150 nan 0.000 0.736 32 I N -2.245 118.240 120.570 -0.141 0.000 2.970 32 I HA 0.737 5.604 4.170 1.162 0.000 0.310 32 I C 0.425 176.433 176.117 -0.183 0.000 1.010 32 I CA -0.886 60.309 61.300 -0.174 0.000 1.228 32 I CB 0.798 38.677 38.000 -0.202 0.000 1.433 32 I HN 0.553 nan 8.210 nan 0.000 0.573 33 I N 1.429 121.881 120.570 -0.197 0.000 2.353 33 I HA 0.528 5.395 4.170 1.162 0.000 0.293 33 I C -0.509 175.479 176.117 -0.215 0.000 0.992 33 I CA 0.192 61.383 61.300 -0.180 0.000 1.268 33 I CB 1.227 39.140 38.000 -0.146 0.000 1.387 33 I HN 0.847 nan 8.210 nan 0.000 0.478 34 E N 5.646 125.698 120.200 -0.246 0.000 2.293 34 E HA 0.639 5.686 4.350 1.162 0.000 0.270 34 E C -1.310 175.213 176.600 -0.129 0.000 0.879 34 E CA -1.089 55.156 56.400 -0.259 0.000 0.756 34 E CB 2.228 31.638 29.700 -0.484 0.000 1.208 34 E HN 0.692 nan 8.360 nan 0.000 0.428 35 V N 0.505 120.388 119.914 -0.053 0.000 2.863 35 V HA 0.384 5.201 4.120 1.162 0.000 0.307 35 V C -0.034 176.114 176.094 0.091 0.000 1.061 35 V CA -0.720 61.599 62.300 0.031 0.000 1.024 35 V CB 1.508 33.345 31.823 0.023 0.000 1.049 35 V HN 0.765 nan 8.190 nan 0.000 0.471 36 D N 1.870 122.341 120.400 0.118 0.000 2.468 36 D HA 0.261 5.599 4.640 1.162 0.000 0.218 36 D C 1.170 177.508 176.300 0.064 0.000 1.155 36 D CA -0.401 53.671 54.000 0.121 0.000 0.924 36 D CB 0.567 41.422 40.800 0.091 0.000 1.029 36 D HN 0.422 nan 8.370 nan 0.000 0.515 37 R N 1.878 122.414 120.500 0.060 0.000 2.285 37 R HA -0.088 4.949 4.340 1.162 0.000 0.213 37 R C 2.050 178.356 176.300 0.010 0.000 1.068 37 R CA 0.725 56.845 56.100 0.033 0.000 1.004 37 R CB -0.869 29.454 30.300 0.039 0.000 0.873 37 R HN 0.587 nan 8.270 nan 0.000 0.467 38 S N 1.208 116.912 115.700 0.007 0.000 2.393 38 S HA -0.312 4.855 4.470 1.162 0.000 0.235 38 S C 2.182 176.732 174.600 -0.084 0.000 1.061 38 S CA 1.704 59.884 58.200 -0.033 0.000 1.129 38 S CB -0.589 62.560 63.200 -0.085 0.000 1.011 38 S HN 0.387 nan 8.310 nan 0.000 0.436 39 A N 2.637 125.382 122.820 -0.126 0.000 1.865 39 A HA 0.190 5.208 4.320 1.162 0.000 0.217 39 A C 2.675 180.028 177.584 -0.385 0.000 1.191 39 A CA 2.522 54.426 52.037 -0.222 0.000 0.623 39 A CB -1.693 17.203 19.000 -0.174 0.000 0.826 39 A HN 1.139 nan 8.150 nan 0.000 0.444 40 A N -0.487 122.097 122.820 -0.393 0.000 1.908 40 A HA -0.203 4.814 4.320 1.162 0.000 0.218 40 A C 2.154 179.660 177.584 -0.130 0.000 1.181 40 A CA 2.088 53.908 52.037 -0.361 0.000 0.627 40 A CB -0.522 18.410 19.000 -0.115 0.000 0.818 40 A HN 0.559 nan 8.150 nan 0.000 0.445 41 K N -1.021 119.370 120.400 -0.015 0.000 2.020 41 K HA -0.246 4.771 4.320 1.162 0.000 0.212 41 K C 1.516 178.141 176.600 0.041 0.000 1.050 41 K CA 2.001 58.321 56.287 0.054 0.000 0.929 41 K CB -0.284 32.309 32.500 0.155 0.000 0.714 41 K HN 0.636 nan 8.250 nan 0.000 0.443 42 H N -1.076 117.940 119.070 -0.090 0.000 2.547 42 H HA 0.155 5.407 4.556 1.161 0.000 0.266 42 H C 1.166 176.454 175.328 -0.066 0.000 0.988 42 H CA 0.614 56.622 56.048 -0.066 0.000 1.147 42 H CB 0.406 30.135 29.762 -0.056 0.000 1.365 42 H HN 0.321 nan 8.280 nan 0.000 0.589 43 A N 0.056 122.879 122.820 0.005 0.000 2.044 43 A HA 0.032 5.050 4.320 1.162 0.000 0.213 43 A C 2.269 179.863 177.584 0.016 0.000 1.169 43 A CA 0.288 52.332 52.037 0.011 0.000 0.724 43 A CB -0.005 18.985 19.000 -0.017 0.000 0.840 43 A HN 0.254 nan 8.150 nan 0.000 0.463 44 R N 0.935 121.429 120.500 -0.009 0.000 2.075 44 R HA -0.161 4.877 4.340 1.162 0.000 0.232 44 R C 2.227 178.512 176.300 -0.025 0.000 1.126 44 R CA 1.820 57.910 56.100 -0.016 0.000 0.963 44 R CB -0.219 30.067 30.300 -0.024 0.000 0.858 44 R HN 0.680 nan 8.270 nan 0.000 0.435 45 K N 0.278 120.654 120.400 -0.041 0.000 2.002 45 K HA -0.151 4.866 4.320 1.162 0.000 0.209 45 K C 1.186 177.771 176.600 -0.024 0.000 1.048 45 K CA 1.759 58.016 56.287 -0.049 0.000 0.930 45 K CB -0.294 32.152 32.500 -0.090 0.000 0.714 45 K HN 0.207 nan 8.250 nan 0.000 0.438 46 E N 0.758 120.954 120.200 -0.007 0.000 2.485 46 E HA 0.025 5.072 4.350 1.162 0.000 0.194 46 E C 0.228 176.828 176.600 -0.001 0.000 1.098 46 E CA 0.222 56.623 56.400 0.002 0.000 0.878 46 E CB -0.144 29.567 29.700 0.018 0.000 0.939 46 E HN 0.646 nan 8.360 nan 0.000 0.503 47 G N 3.075 111.870 108.800 -0.008 0.000 2.323 47 G HA2 -0.293 4.365 3.960 1.162 0.000 0.292 47 G HA3 -0.293 4.364 3.960 1.162 0.000 0.292 47 G C -0.095 174.797 174.900 -0.014 0.000 1.040 47 G CA 0.230 45.321 45.100 -0.015 0.000 0.942 47 G HN 0.266 nan 8.290 nan 0.000 0.506 48 N N 0.008 118.711 118.700 0.005 0.000 2.645 48 N HA 0.305 5.742 4.740 1.162 0.000 0.233 48 N C 1.260 176.773 175.510 0.004 0.000 1.058 48 N CA 0.233 53.292 53.050 0.015 0.000 0.942 48 N CB 0.994 39.518 38.487 0.062 0.000 1.210 48 N HN 0.642 nan 8.380 nan 0.000 0.512 49 V N 1.129 121.013 119.914 -0.050 0.000 3.421 49 V HA 0.222 5.039 4.120 1.162 0.000 0.316 49 V C 0.954 176.970 176.094 -0.130 0.000 1.347 49 V CA 0.556 62.795 62.300 -0.102 0.000 1.183 49 V CB -0.663 31.065 31.823 -0.158 0.000 1.092 49 V HN 0.620 nan 8.190 nan 0.000 0.433 50 T N -4.605 109.900 114.554 -0.082 0.000 3.231 50 T HA 0.353 5.400 4.350 1.162 0.000 0.292 50 T C 1.430 176.084 174.700 -0.077 0.000 1.001 50 T CA 0.548 62.603 62.100 -0.076 0.000 0.920 50 T CB 0.504 69.340 68.868 -0.054 0.000 1.140 50 T HN 0.439 nan 8.240 nan 0.000 0.525 51 G N 1.204 109.943 108.800 -0.102 0.000 2.572 51 G HA2 0.407 5.064 3.960 1.162 0.000 0.216 51 G HA3 0.407 5.064 3.960 1.162 0.000 0.216 51 G C 1.378 176.012 174.900 -0.444 0.000 1.133 51 G CA 0.116 45.064 45.100 -0.253 0.000 0.791 51 G HN 1.322 nan 8.290 nan 0.000 0.538 52 G N -0.851 107.785 108.800 -0.273 0.000 2.141 52 G HA2 -0.233 4.424 3.960 1.162 0.000 0.231 52 G HA3 -0.233 4.424 3.960 1.162 0.000 0.231 52 G C 0.051 174.845 174.900 -0.177 0.000 0.984 52 G CA 0.155 45.145 45.100 -0.182 0.000 0.660 52 G HN 0.736 nan 8.290 nan 0.000 0.525 53 H N 2.009 121.078 119.070 -0.003 0.000 2.722 53 H HA 0.415 5.667 4.556 1.160 0.000 0.328 53 H C -1.709 173.615 175.328 -0.005 0.000 1.067 53 H CA -0.908 55.142 56.048 0.004 0.000 1.447 53 H CB 1.041 30.803 29.762 0.001 0.000 1.469 53 H HN 0.197 nan 8.280 nan 0.000 0.544 54 P HA -0.074 nan 4.420 nan 0.000 0.272 54 P C 0.935 178.296 177.300 0.102 0.000 1.223 54 P CA -0.242 62.932 63.100 0.123 0.000 0.784 54 P CB 1.225 33.009 31.700 0.140 0.000 0.923 55 V N -1.008 118.970 119.914 0.107 0.000 3.461 55 V HA 0.086 4.903 4.120 1.162 0.000 0.267 55 V C 0.718 176.869 176.094 0.094 0.000 1.186 55 V CA 1.132 63.490 62.300 0.097 0.000 1.154 55 V CB -1.257 30.652 31.823 0.144 0.000 0.802 55 V HN 0.778 nan 8.190 nan 0.000 0.474 56 S N -0.804 114.956 115.700 0.101 0.000 2.683 56 S HA 0.473 5.641 4.470 1.162 0.000 0.270 56 S C 0.121 174.764 174.600 0.072 0.000 1.168 56 S CA -0.731 57.514 58.200 0.075 0.000 0.824 56 S CB 1.329 64.570 63.200 0.068 0.000 1.157 56 S HN 0.134 nan 8.310 nan 0.000 0.484 57 R N 0.131 120.660 120.500 0.049 0.000 2.307 57 R HA 0.159 5.197 4.340 1.162 0.000 0.199 57 R C 2.096 178.431 176.300 0.057 0.000 1.000 57 R CA 0.860 56.982 56.100 0.037 0.000 1.023 57 R CB -0.785 29.522 30.300 0.012 0.000 0.908 57 R HN 0.749 nan 8.270 nan 0.000 0.473 58 G N 1.213 110.068 108.800 0.093 0.000 2.604 58 G HA2 -0.380 4.277 3.960 1.162 0.000 0.216 58 G HA3 -0.380 4.277 3.960 1.162 0.000 0.216 58 G C 1.482 176.521 174.900 0.232 0.000 1.265 58 G CA 1.660 46.870 45.100 0.182 0.000 0.804 58 G HN 0.385 nan 8.290 nan 0.000 0.579 59 T N 0.937 115.625 114.554 0.224 0.000 2.668 59 T HA -0.278 4.769 4.350 1.162 0.000 0.265 59 T C 2.466 177.077 174.700 -0.148 0.000 1.041 59 T CA 3.122 65.276 62.100 0.090 0.000 1.160 59 T CB -0.746 68.211 68.868 0.148 0.000 0.857 59 T HN 0.721 nan 8.240 nan 0.000 0.455 60 A N 1.559 124.343 122.820 -0.059 0.000 1.908 60 A HA -0.091 4.927 4.320 1.162 0.000 0.218 60 A C 2.508 180.033 177.584 -0.099 0.000 1.181 60 A CA 1.996 53.980 52.037 -0.087 0.000 0.627 60 A CB -0.692 18.293 19.000 -0.024 0.000 0.818 60 A HN 0.689 nan 8.150 nan 0.000 0.445 61 K N -1.121 119.241 120.400 -0.064 0.000 2.057 61 K HA -0.118 4.899 4.320 1.162 0.000 0.207 61 K C 1.919 178.418 176.600 -0.169 0.000 1.049 61 K CA 1.400 57.633 56.287 -0.091 0.000 0.931 61 K CB -0.382 32.100 32.500 -0.030 0.000 0.714 61 K HN 0.401 nan 8.250 nan 0.000 0.440 62 L N 1.985 123.034 121.223 -0.290 0.000 2.093 62 L HA -0.162 4.875 4.340 1.162 0.000 0.208 62 L C 2.483 179.086 176.870 -0.445 0.000 1.085 62 L CA 1.466 55.978 54.840 -0.546 0.000 0.755 62 L CB -0.476 41.096 42.059 -0.812 0.000 0.904 62 L HN 0.114 nan 8.230 nan 0.000 0.435 63 R N -1.360 118.785 120.500 -0.591 0.000 2.070 63 R HA -0.279 4.759 4.340 1.162 0.000 0.232 63 R C 2.290 178.508 176.300 -0.138 0.000 1.138 63 R CA 1.970 57.748 56.100 -0.536 0.000 0.936 63 R CB -1.733 28.238 30.300 -0.549 0.000 0.839 63 R HN 0.424 nan 8.270 nan 0.000 0.429 64 W N 1.533 122.695 121.300 -0.231 0.000 2.292 64 W HA -0.233 5.119 4.660 1.154 0.000 0.304 64 W C 1.686 178.143 176.519 -0.105 0.000 1.228 64 W CA 1.967 59.228 57.345 -0.140 0.000 1.241 64 W CB -0.100 29.269 29.460 -0.151 0.000 1.142 64 W HN 0.143 nan 8.180 nan 0.000 0.520 65 L N -0.464 120.788 121.223 0.048 0.000 2.049 65 L HA -0.175 4.862 4.340 1.162 0.000 0.203 65 L C 2.633 179.492 176.870 -0.018 0.000 1.074 65 L CA 1.395 56.209 54.840 -0.043 0.000 0.749 65 L CB -1.461 40.527 42.059 -0.120 0.000 0.907 65 L HN 0.030 nan 8.230 nan 0.000 0.439 66 V N -2.879 117.009 119.914 -0.044 0.000 2.407 66 V HA -0.218 4.599 4.120 1.162 0.000 0.248 66 V C 1.919 177.997 176.094 -0.027 0.000 1.055 66 V CA 1.580 63.878 62.300 -0.003 0.000 1.049 66 V CB -0.794 31.079 31.823 0.084 0.000 0.662 66 V HN 0.442 nan 8.190 nan 0.000 0.455 67 E N 0.167 120.332 120.200 -0.059 0.000 2.333 67 E HA -0.104 4.943 4.350 1.162 0.000 0.198 67 E C 2.123 178.624 176.600 -0.164 0.000 1.007 67 E CA 0.811 57.153 56.400 -0.097 0.000 0.845 67 E CB -0.053 29.583 29.700 -0.107 0.000 0.766 67 E HN 0.612 nan 8.360 nan 0.000 0.507 68 R N -0.372 120.016 120.500 -0.187 0.000 2.362 68 R HA 0.209 5.246 4.340 1.162 0.000 0.227 68 R C 0.121 176.260 176.300 -0.268 0.000 0.905 68 R CA -0.103 55.860 56.100 -0.229 0.000 1.067 68 R CB 0.575 30.748 30.300 -0.212 0.000 1.078 68 R HN -0.059 nan 8.270 nan 0.000 0.516 69 R N -1.247 119.155 120.500 -0.164 0.000 3.854 69 R HA -0.181 4.857 4.340 1.162 0.000 0.352 69 R C -0.099 176.072 176.300 -0.216 0.000 1.156 69 R CA 0.611 56.602 56.100 -0.181 0.000 0.917 69 R CB -2.464 27.708 30.300 -0.212 0.000 1.471 69 R HN 0.223 nan 8.270 nan 0.000 0.521 70 F N 0.903 120.757 119.950 -0.161 0.000 2.546 70 F HA -0.063 5.178 4.527 1.190 0.000 0.298 70 F C 1.207 176.902 175.800 -0.175 0.000 1.120 70 F CA 0.768 58.681 58.000 -0.145 0.000 1.456 70 F CB 0.209 39.136 39.000 -0.121 0.000 1.088 70 F HN 0.111 nan 8.300 nan 0.000 0.572 71 L N -3.259 117.947 121.223 -0.029 0.000 2.940 71 L HA 0.472 5.510 4.340 1.162 0.000 0.270 71 L C -1.151 175.671 176.870 -0.081 0.000 1.030 71 L CA -1.927 52.855 54.840 -0.098 0.000 0.928 71 L CB 1.338 43.315 42.059 -0.135 0.000 1.506 71 L HN -0.203 nan 8.230 nan 0.000 0.405 72 E N 1.464 121.616 120.200 -0.081 0.000 2.908 72 E HA 0.319 5.367 4.350 1.162 0.000 0.291 72 E C -2.643 173.924 176.600 -0.055 0.000 1.154 72 E CA -1.489 54.873 56.400 -0.063 0.000 0.784 72 E CB 1.659 31.323 29.700 -0.060 0.000 1.500 72 E HN 0.522 nan 8.360 nan 0.000 0.382 73 P HA -0.085 nan 4.420 nan 0.000 0.253 73 P C -0.385 176.888 177.300 -0.045 0.000 1.170 73 P CA 0.453 63.522 63.100 -0.052 0.000 0.806 73 P CB 0.422 32.081 31.700 -0.068 0.000 0.775 74 V N 3.046 122.943 119.914 -0.028 0.000 2.735 74 V HA 0.700 5.517 4.120 1.162 0.000 0.310 74 V C 1.056 177.143 176.094 -0.012 0.000 1.061 74 V CA 0.216 62.502 62.300 -0.022 0.000 0.913 74 V CB 1.205 33.019 31.823 -0.015 0.000 1.005 74 V HN 0.937 nan 8.190 nan 0.000 0.428 75 G N 3.010 111.800 108.800 -0.017 0.000 2.574 75 G HA2 -0.300 4.358 3.960 1.162 0.000 0.286 75 G HA3 -0.300 4.358 3.960 1.162 0.000 0.286 75 G C 0.125 175.017 174.900 -0.012 0.000 1.212 75 G CA 0.630 45.723 45.100 -0.011 0.000 0.979 75 G HN 1.015 nan 8.290 nan 0.000 0.557 76 K N 0.008 120.410 120.400 0.002 0.000 2.379 76 K HA 0.464 5.481 4.320 1.162 0.000 0.284 76 K C -0.277 176.327 176.600 0.007 0.000 1.044 76 K CA -0.365 55.925 56.287 0.004 0.000 0.974 76 K CB 0.509 33.024 32.500 0.025 0.000 0.962 76 K HN 0.437 nan 8.250 nan 0.000 0.474 77 V N 6.475 126.381 119.914 -0.014 0.000 2.417 77 V HA 0.358 5.176 4.120 1.162 0.000 0.291 77 V C -0.241 175.832 176.094 -0.035 0.000 1.024 77 V CA -0.902 61.389 62.300 -0.015 0.000 0.861 77 V CB 1.422 33.228 31.823 -0.028 0.000 0.985 77 V HN 0.671 nan 8.190 nan 0.000 0.436 78 I N 3.956 124.511 120.570 -0.025 0.000 2.406 78 I HA 0.477 5.344 4.170 1.162 0.000 0.290 78 I C -0.421 175.636 176.117 -0.100 0.000 0.999 78 I CA -0.337 60.910 61.300 -0.088 0.000 1.124 78 I CB 1.847 39.835 38.000 -0.019 0.000 1.289 78 I HN 0.582 nan 8.210 nan 0.000 0.441 79 D N 6.591 126.892 120.400 -0.165 0.000 2.408 79 D HA 0.402 5.739 4.640 1.162 0.000 0.243 79 D C -1.146 175.038 176.300 -0.194 0.000 1.075 79 D CA -0.471 53.471 54.000 -0.097 0.000 0.832 79 D CB 1.889 42.670 40.800 -0.032 0.000 1.162 79 D HN 0.150 nan 8.370 nan 0.000 0.515 80 L N 2.600 123.700 121.223 -0.205 0.000 2.257 80 L HA 0.429 5.467 4.340 1.162 0.000 0.290 80 L C 1.186 177.911 176.870 -0.241 0.000 1.044 80 L CA -0.123 54.556 54.840 -0.268 0.000 0.810 80 L CB 1.420 43.240 42.059 -0.398 0.000 1.193 80 L HN 0.687 nan 8.230 nan 0.000 0.425 81 G N 2.123 110.806 108.800 -0.196 0.000 2.385 81 G HA2 -0.270 4.387 3.960 1.162 0.000 0.294 81 G HA3 -0.270 4.387 3.960 1.162 0.000 0.294 81 G C 0.735 175.508 174.900 -0.212 0.000 1.070 81 G CA 0.188 45.180 45.100 -0.180 0.000 1.172 81 G HN 1.014 nan 8.290 nan 0.000 0.516 82 C N -0.127 119.074 119.300 -0.166 0.000 2.562 82 C HA 0.555 5.712 4.460 1.162 0.000 0.266 82 C C 2.647 177.558 174.990 -0.132 0.000 1.382 82 C CA 0.367 59.279 59.018 -0.176 0.000 1.742 82 C CB -1.224 26.440 27.740 -0.127 0.000 1.812 82 C HN 2.412 nan 8.230 nan 0.000 0.559 83 G N 1.915 110.660 108.800 -0.091 0.000 2.685 83 G HA2 -0.374 4.284 3.960 1.162 0.000 0.329 83 G HA3 -0.374 4.284 3.960 1.162 0.000 0.329 83 G C 1.219 176.114 174.900 -0.008 0.000 1.271 83 G CA 1.076 46.149 45.100 -0.045 0.000 1.003 83 G HN 0.539 nan 8.290 nan 0.000 0.549 84 R N 1.305 121.813 120.500 0.013 0.000 2.075 84 R HA 0.202 5.239 4.340 1.162 0.000 0.232 84 R C 2.033 178.396 176.300 0.105 0.000 1.126 84 R CA 1.620 57.761 56.100 0.068 0.000 0.963 84 R CB -0.379 29.971 30.300 0.082 0.000 0.858 84 R HN 1.925 nan 8.270 nan 0.000 0.435 85 G N -1.307 107.539 108.800 0.076 0.000 2.188 85 G HA2 -0.120 4.537 3.960 1.162 0.000 0.112 85 G HA3 -0.120 4.537 3.960 1.162 0.000 0.112 85 G C 0.562 175.582 174.900 0.200 0.000 1.048 85 G CA -0.124 45.007 45.100 0.052 0.000 0.720 85 G HN 0.436 nan 8.290 nan 0.000 0.487 86 G N -0.450 108.481 108.800 0.219 0.000 2.484 86 G HA2 0.025 4.682 3.960 1.162 0.000 0.218 86 G HA3 0.025 4.682 3.960 1.162 0.000 0.218 86 G C 1.293 176.458 174.900 0.441 0.000 1.130 86 G CA 1.400 46.690 45.100 0.317 0.000 0.784 86 G HN 0.402 nan 8.290 nan 0.000 0.543 87 W N -0.194 121.159 121.300 0.088 0.000 2.640 87 W HA 0.229 5.293 4.660 0.674 0.000 0.268 87 W C 2.404 178.972 176.519 0.083 0.000 1.263 87 W CA -0.618 56.784 57.345 0.095 0.000 1.344 87 W CB -0.850 28.629 29.460 0.032 0.000 1.093 87 W HN 0.153 nan 8.180 nan 0.000 0.603 88 C N -1.517 117.910 119.300 0.212 0.000 2.518 88 C HA -0.137 5.020 4.460 1.162 0.000 0.279 88 C C 2.431 177.423 174.990 0.004 0.000 1.279 88 C CA 0.545 59.567 59.018 0.008 0.000 1.703 88 C CB -1.392 26.232 27.740 -0.193 0.000 2.072 88 C HN 0.209 nan 8.230 nan 0.000 0.487 89 Y N -0.135 120.260 120.300 0.159 0.000 2.207 89 Y HA -0.205 5.041 4.550 1.159 0.000 0.287 89 Y C 2.423 178.419 175.900 0.160 0.000 1.156 89 Y CA 1.836 60.027 58.100 0.151 0.000 1.182 89 Y CB -1.077 37.483 38.460 0.166 0.000 0.979 89 Y HN 0.461 nan 8.280 nan 0.000 0.521 90 Y N -0.245 120.197 120.300 0.237 0.000 2.163 90 Y HA -0.262 4.988 4.550 1.167 0.000 0.288 90 Y C 2.255 178.209 175.900 0.091 0.000 1.136 90 Y CA 1.506 59.696 58.100 0.150 0.000 1.147 90 Y CB -0.476 38.047 38.460 0.106 0.000 0.987 90 Y HN -0.023 nan 8.280 nan 0.000 0.509 91 M N 0.200 119.732 119.600 -0.114 0.000 2.149 91 M HA -0.183 4.994 4.480 1.162 0.000 0.261 91 M C 2.336 178.527 176.300 -0.181 0.000 1.064 91 M CA 1.661 56.834 55.300 -0.211 0.000 1.102 91 M CB -1.762 30.801 32.600 -0.061 0.000 1.369 91 M HN 0.464 nan 8.290 nan 0.000 0.408 92 A N 0.176 122.943 122.820 -0.088 0.000 2.234 92 A HA -0.090 4.927 4.320 1.162 0.000 0.216 92 A C 1.935 179.462 177.584 -0.095 0.000 1.167 92 A CA 1.851 53.839 52.037 -0.082 0.000 0.698 92 A CB -1.039 17.950 19.000 -0.018 0.000 0.779 92 A HN 0.638 nan 8.150 nan 0.000 0.475 93 T N -3.429 111.064 114.554 -0.102 0.000 3.134 93 T HA 0.230 5.277 4.350 1.162 0.000 0.260 93 T C 0.258 174.909 174.700 -0.081 0.000 1.027 93 T CA -0.370 61.738 62.100 0.013 0.000 0.913 93 T CB 0.021 68.926 68.868 0.063 0.000 1.046 93 T HN 0.211 nan 8.240 nan 0.000 0.553 94 Q N 1.538 121.242 119.800 -0.160 0.000 2.241 94 Q HA 0.419 5.456 4.340 1.162 0.000 0.254 94 Q C 0.859 176.817 176.000 -0.070 0.000 0.917 94 Q CA -0.402 55.315 55.803 -0.144 0.000 0.919 94 Q CB 2.259 30.879 28.738 -0.196 0.000 1.237 94 Q HN 0.240 nan 8.270 nan 0.000 0.434 95 K N 2.995 123.367 120.400 -0.046 0.000 1.990 95 K HA -0.228 4.789 4.320 1.162 0.000 0.225 95 K C 1.026 177.605 176.600 -0.034 0.000 1.053 95 K CA 2.043 58.314 56.287 -0.027 0.000 0.982 95 K CB 0.004 32.489 32.500 -0.026 0.000 0.734 95 K HN 0.450 nan 8.250 nan 0.000 0.448 96 R N -0.185 120.292 120.500 -0.039 0.000 2.343 96 R HA 0.125 5.163 4.340 1.162 0.000 0.202 96 R C -0.541 175.734 176.300 -0.041 0.000 1.023 96 R CA -0.044 56.035 56.100 -0.036 0.000 1.084 96 R CB 0.096 30.377 30.300 -0.032 0.000 0.956 96 R HN -0.019 nan 8.270 nan 0.000 0.478 97 V N 2.041 121.923 119.914 -0.054 0.000 2.370 97 V HA 0.076 4.894 4.120 1.162 0.000 0.279 97 V C 0.549 176.605 176.094 -0.063 0.000 1.029 97 V CA -0.451 61.814 62.300 -0.058 0.000 0.870 97 V CB 1.445 33.222 31.823 -0.076 0.000 0.984 97 V HN 0.344 nan 8.190 nan 0.000 0.451 98 Q N 3.407 123.175 119.800 -0.053 0.000 2.157 98 Q HA 0.531 5.569 4.340 1.162 0.000 0.229 98 Q C -0.023 175.939 176.000 -0.063 0.000 0.827 98 Q CA -0.211 55.556 55.803 -0.060 0.000 1.055 98 Q CB 1.245 29.955 28.738 -0.047 0.000 1.157 98 Q HN 0.763 nan 8.270 nan 0.000 0.482 99 E N 0.284 120.446 120.200 -0.064 0.000 3.337 99 E HA 0.174 5.221 4.350 1.162 0.000 0.344 99 E C -1.964 174.598 176.600 -0.064 0.000 1.073 99 E CA -0.277 56.085 56.400 -0.064 0.000 0.873 99 E CB 1.788 31.462 29.700 -0.045 0.000 1.231 99 E HN 0.081 nan 8.360 nan 0.000 0.474 100 V N 4.238 124.104 119.914 -0.080 0.000 2.604 100 V HA 0.682 5.500 4.120 1.162 0.000 0.305 100 V C -0.205 175.819 176.094 -0.118 0.000 1.043 100 V CA -0.694 61.551 62.300 -0.090 0.000 0.888 100 V CB 1.838 33.603 31.823 -0.097 0.000 0.995 100 V HN 0.481 nan 8.190 nan 0.000 0.429 101 R N 2.128 122.535 120.500 -0.155 0.000 2.538 101 R HA 0.701 5.738 4.340 1.162 0.000 0.292 101 R C -0.363 175.700 176.300 -0.395 0.000 1.008 101 R CA -0.310 55.638 56.100 -0.253 0.000 0.896 101 R CB 2.053 32.211 30.300 -0.237 0.000 1.187 101 R HN 0.929 nan 8.270 nan 0.000 0.440 102 G N 2.234 110.771 108.800 -0.438 0.000 2.519 102 G HA2 0.660 5.317 3.960 1.162 0.000 0.307 102 G HA3 0.660 5.317 3.960 1.162 0.000 0.307 102 G C -1.608 173.013 174.900 -0.464 0.000 1.266 102 G CA -0.314 44.534 45.100 -0.420 0.000 0.970 102 G HN 0.438 nan 8.290 nan 0.000 0.481 103 Y N 0.069 120.315 120.300 -0.090 0.000 2.406 103 Y HA 0.610 5.857 4.550 1.161 0.000 0.340 103 Y C 0.208 176.045 175.900 -0.106 0.000 0.975 103 Y CA -0.861 57.190 58.100 -0.083 0.000 1.056 103 Y CB 3.176 41.582 38.460 -0.090 0.000 1.210 103 Y HN 0.613 nan 8.280 nan 0.000 0.448 104 T N 0.583 115.193 114.554 0.093 0.000 2.883 104 T HA 0.214 5.262 4.350 1.162 0.000 0.301 104 T C 0.408 175.112 174.700 0.007 0.000 1.158 104 T CA -1.182 60.928 62.100 0.016 0.000 1.007 104 T CB 2.414 71.286 68.868 0.006 0.000 1.186 104 T HN 0.465 nan 8.240 nan 0.000 0.499 105 K N 1.646 122.044 120.400 -0.003 0.000 1.977 105 K HA 0.218 5.236 4.320 1.162 0.000 0.218 105 K C 1.137 177.699 176.600 -0.062 0.000 1.051 105 K CA 2.287 58.544 56.287 -0.050 0.000 0.953 105 K CB -1.087 31.380 32.500 -0.055 0.000 0.727 105 K HN 1.269 nan 8.250 nan 0.000 0.445 106 G N -1.868 106.917 108.800 -0.026 0.000 2.782 106 G HA2 0.264 4.922 3.960 1.162 0.000 0.228 106 G HA3 0.264 4.922 3.960 1.162 0.000 0.228 106 G C 0.368 175.228 174.900 -0.067 0.000 1.372 106 G CA -0.232 44.862 45.100 -0.010 0.000 0.862 106 G HN 1.277 nan 8.290 nan 0.000 0.547 107 G N -1.121 107.664 108.800 -0.025 0.000 2.781 107 G HA2 0.325 4.982 3.960 1.162 0.000 0.683 107 G HA3 0.325 4.982 3.960 1.162 0.000 0.683 107 G C -1.539 173.362 174.900 0.001 0.000 1.390 107 G CA 0.460 45.541 45.100 -0.033 0.000 0.850 107 G HN 1.686 nan 8.290 nan 0.000 0.557 108 P HA 0.228 nan 4.420 nan 0.000 0.259 108 P C 1.328 178.696 177.300 0.113 0.000 1.163 108 P CA 2.085 65.213 63.100 0.048 0.000 0.760 108 P CB 0.285 32.005 31.700 0.032 0.000 0.762 109 G N 2.376 111.252 108.800 0.126 0.000 2.383 109 G HA2 -0.191 4.467 3.960 1.162 0.000 0.229 109 G HA3 -0.191 4.467 3.960 1.162 0.000 0.229 109 G C 0.123 175.141 174.900 0.196 0.000 1.089 109 G CA -0.142 45.059 45.100 0.168 0.000 0.640 109 G HN 0.763 nan 8.290 nan 0.000 0.510 110 H N 1.300 120.374 119.070 0.008 0.000 2.502 110 H HA 0.541 5.795 4.556 1.164 0.000 0.338 110 H C -0.112 175.218 175.328 0.002 0.000 1.155 110 H CA -0.854 55.196 56.048 0.003 0.000 1.237 110 H CB 1.276 31.038 29.762 0.000 0.000 1.534 110 H HN 0.332 nan 8.280 nan 0.000 0.523 111 E N 1.438 121.707 120.200 0.115 0.000 2.408 111 E HA 0.025 5.072 4.350 1.162 0.000 0.259 111 E C -0.224 176.414 176.600 0.062 0.000 1.110 111 E CA 0.055 56.494 56.400 0.065 0.000 0.929 111 E CB 0.579 30.299 29.700 0.033 0.000 0.971 111 E HN 0.412 nan 8.360 nan 0.000 0.438 112 E N 2.201 122.430 120.200 0.049 0.000 2.210 112 E HA 0.263 5.310 4.350 1.162 0.000 0.266 112 E C -2.303 174.327 176.600 0.050 0.000 0.883 112 E CA -2.355 54.072 56.400 0.045 0.000 0.761 112 E CB 1.235 30.960 29.700 0.042 0.000 1.156 112 E HN 0.331 nan 8.360 nan 0.000 0.412 113 P HA -0.059 nan 4.420 nan 0.000 0.264 113 P C -0.445 176.911 177.300 0.093 0.000 1.183 113 P CA 0.067 63.205 63.100 0.063 0.000 0.763 113 P CB 0.693 32.417 31.700 0.039 0.000 0.807 114 Q N 2.025 121.911 119.800 0.144 0.000 2.290 114 Q HA 0.380 5.418 4.340 1.162 0.000 0.259 114 Q C -0.636 175.494 176.000 0.217 0.000 0.941 114 Q CA -0.301 55.589 55.803 0.144 0.000 0.912 114 Q CB 0.584 29.398 28.738 0.127 0.000 1.244 114 Q HN 0.391 nan 8.270 nan 0.000 0.441 115 L N 5.045 126.348 121.223 0.134 0.000 2.268 115 L HA 0.451 5.488 4.340 1.162 0.000 0.289 115 L C -0.057 176.812 176.870 -0.002 0.000 1.064 115 L CA -0.766 54.156 54.840 0.138 0.000 0.824 115 L CB -0.055 42.051 42.059 0.079 0.000 1.202 115 L HN 0.432 nan 8.230 nan 0.000 0.433 116 V N 1.346 121.215 119.914 -0.075 0.000 3.182 116 V HA 0.513 5.330 4.120 1.162 0.000 0.311 116 V C -0.307 175.536 176.094 -0.418 0.000 1.221 116 V CA -0.750 61.380 62.300 -0.282 0.000 1.060 116 V CB 2.090 33.686 31.823 -0.378 0.000 1.164 116 V HN 0.728 nan 8.190 nan 0.000 0.466 117 Q N 1.498 121.005 119.800 -0.489 0.000 2.656 117 Q HA 0.398 5.435 4.340 1.162 0.000 0.389 117 Q C 0.019 175.913 176.000 -0.177 0.000 0.883 117 Q CA -0.208 55.145 55.803 -0.750 0.000 1.056 117 Q CB 1.054 29.220 28.738 -0.952 0.000 1.391 117 Q HN 1.015 nan 8.270 nan 0.000 0.399 118 S N -0.938 114.748 115.700 -0.023 0.000 2.655 118 S HA 0.205 5.373 4.470 1.162 0.000 0.265 118 S C -0.088 174.725 174.600 0.356 0.000 1.240 118 S CA -0.707 57.559 58.200 0.110 0.000 0.986 118 S CB 0.508 63.715 63.200 0.012 0.000 0.985 118 S HN 0.404 nan 8.310 nan 0.000 0.562 119 Y N 1.573 121.972 120.300 0.166 0.000 2.834 119 Y HA 0.317 5.563 4.550 1.160 0.000 0.355 119 Y C 1.480 177.461 175.900 0.134 0.000 1.287 119 Y CA 0.983 59.169 58.100 0.145 0.000 1.647 119 Y CB -0.879 37.623 38.460 0.069 0.000 1.221 119 Y HN 1.196 nan 8.280 nan 0.000 0.519 120 G N 5.435 113.984 108.800 -0.418 0.000 2.175 120 G HA2 -0.314 4.344 3.960 1.162 0.000 0.244 120 G HA3 -0.314 4.344 3.960 1.162 0.000 0.244 120 G C 1.031 175.793 174.900 -0.229 0.000 0.982 120 G CA 0.231 45.051 45.100 -0.468 0.000 0.641 120 G HN 0.920 nan 8.290 nan 0.000 0.527 121 W N 2.375 123.687 121.300 0.019 0.000 2.305 121 W HA -0.286 5.069 4.660 1.158 0.000 0.308 121 W C 1.785 178.336 176.519 0.053 0.000 1.226 121 W CA 1.677 59.112 57.345 0.150 0.000 1.253 121 W CB -1.528 28.046 29.460 0.190 0.000 1.146 121 W HN 0.558 nan 8.180 nan 0.000 0.507 122 N N 2.132 120.192 118.700 -1.066 0.000 2.184 122 N HA -0.253 5.185 4.740 1.162 0.000 0.190 122 N C 1.620 176.904 175.510 -0.377 0.000 1.011 122 N CA 2.231 54.723 53.050 -0.930 0.000 0.867 122 N CB -1.176 36.640 38.487 -1.118 0.000 0.993 122 N HN 0.343 nan 8.380 nan 0.000 0.433 123 I N 1.001 121.392 120.570 -0.299 0.000 3.428 123 I HA 0.011 4.878 4.170 1.162 0.000 0.286 123 I C 0.706 176.754 176.117 -0.115 0.000 1.287 123 I CA -0.028 61.161 61.300 -0.185 0.000 1.396 123 I CB 0.407 38.294 38.000 -0.189 0.000 1.062 123 I HN 0.045 nan 8.210 nan 0.000 0.471 124 V N -0.847 119.020 119.914 -0.079 0.000 2.483 124 V HA 0.483 5.300 4.120 1.162 0.000 0.295 124 V C -0.329 175.738 176.094 -0.045 0.000 1.035 124 V CA -0.015 62.238 62.300 -0.079 0.000 0.896 124 V CB 1.795 33.537 31.823 -0.135 0.000 0.986 124 V HN -0.025 nan 8.190 nan 0.000 0.447 125 T N 8.381 122.895 114.554 -0.067 0.000 2.815 125 T HA 0.553 5.600 4.350 1.162 0.000 0.289 125 T C -0.404 174.256 174.700 -0.066 0.000 1.000 125 T CA -0.179 61.900 62.100 -0.034 0.000 0.958 125 T CB 0.892 69.751 68.868 -0.016 0.000 0.944 125 T HN 0.770 nan 8.240 nan 0.000 0.442 126 M N 3.339 122.918 119.600 -0.036 0.000 2.167 126 M HA 0.432 5.610 4.480 1.162 0.000 0.333 126 M C -0.173 176.149 176.300 0.036 0.000 1.030 126 M CA -0.700 54.576 55.300 -0.040 0.000 0.963 126 M CB 1.883 34.447 32.600 -0.059 0.000 1.589 126 M HN 0.291 nan 8.290 nan 0.000 0.431 127 K N 2.292 122.750 120.400 0.097 0.000 2.307 127 K HA 0.480 5.498 4.320 1.162 0.000 0.263 127 K C -0.764 175.920 176.600 0.141 0.000 0.973 127 K CA -0.225 56.154 56.287 0.153 0.000 0.846 127 K CB 1.661 34.311 32.500 0.251 0.000 1.100 127 K HN 0.672 nan 8.250 nan 0.000 0.438 128 S N 2.082 117.832 115.700 0.082 0.000 2.713 128 S HA 0.539 5.707 4.470 1.162 0.000 0.277 128 S C 0.564 175.187 174.600 0.038 0.000 1.168 128 S CA 0.590 58.823 58.200 0.055 0.000 0.994 128 S CB 0.795 64.019 63.200 0.040 0.000 1.054 128 S HN 0.969 nan 8.310 nan 0.000 0.555 129 G N -0.153 108.656 108.800 0.015 0.000 2.179 129 G HA2 -0.182 4.476 3.960 1.162 0.000 0.257 129 G HA3 -0.182 4.476 3.960 1.162 0.000 0.257 129 G C -0.204 174.696 174.900 0.000 0.000 1.010 129 G CA 0.309 45.410 45.100 0.001 0.000 0.736 129 G HN 0.921 nan 8.290 nan 0.000 0.513 130 V N 1.218 121.130 119.914 -0.004 0.000 2.304 130 V HA 0.352 5.169 4.120 1.162 0.000 0.278 130 V C -0.099 175.968 176.094 -0.046 0.000 1.018 130 V CA -0.987 61.296 62.300 -0.028 0.000 0.814 130 V CB 1.684 33.464 31.823 -0.071 0.000 1.021 130 V HN 0.372 nan 8.190 nan 0.000 0.440 131 D N 4.139 124.522 120.400 -0.028 0.000 2.336 131 D HA 0.115 5.452 4.640 1.162 0.000 0.249 131 D C 1.050 177.235 176.300 -0.192 0.000 1.213 131 D CA 0.001 53.938 54.000 -0.104 0.000 0.870 131 D CB 2.041 42.801 40.800 -0.067 0.000 1.076 131 D HN 0.271 nan 8.370 nan 0.000 0.483 132 V N 4.605 124.343 119.914 -0.292 0.000 2.828 132 V HA -0.225 4.592 4.120 1.162 0.000 0.260 132 V C 1.683 177.576 176.094 -0.335 0.000 1.101 132 V CA 1.255 63.363 62.300 -0.319 0.000 1.123 132 V CB -0.745 30.805 31.823 -0.455 0.000 0.704 132 V HN 0.555 nan 8.190 nan 0.000 0.493 133 F N -1.725 118.029 119.950 -0.328 0.000 2.802 133 F HA 0.052 5.276 4.527 1.161 0.000 0.300 133 F C 1.528 177.164 175.800 -0.272 0.000 1.168 133 F CA 0.727 58.518 58.000 -0.349 0.000 1.433 133 F CB -0.172 38.537 39.000 -0.485 0.000 1.115 133 F HN 0.239 nan 8.300 nan 0.000 0.582 134 Y N -1.651 118.761 120.300 0.188 0.000 2.448 134 Y HA 0.217 5.469 4.550 1.169 0.000 0.257 134 Y C 1.026 176.978 175.900 0.086 0.000 1.089 134 Y CA -0.902 57.271 58.100 0.121 0.000 1.245 134 Y CB 0.397 38.907 38.460 0.083 0.000 1.282 134 Y HN -0.303 nan 8.280 nan 0.000 0.529 135 R N 3.985 124.603 120.500 0.197 0.000 2.267 135 R HA 0.213 5.251 4.340 1.162 0.000 0.319 135 R C -2.669 173.725 176.300 0.158 0.000 1.067 135 R CA -1.687 54.504 56.100 0.151 0.000 0.936 135 R CB 0.305 30.669 30.300 0.106 0.000 1.006 135 R HN -0.082 nan 8.270 nan 0.000 0.452 136 P HA -0.003 nan 4.420 nan 0.000 0.271 136 P C -0.623 176.430 177.300 -0.413 0.000 1.216 136 P CA -0.252 62.763 63.100 -0.142 0.000 0.776 136 P CB 1.357 33.005 31.700 -0.087 0.000 0.881 137 S N 1.972 117.176 115.700 -0.827 0.000 2.566 137 S HA 0.052 5.219 4.470 1.162 0.000 0.280 137 S C 0.082 174.338 174.600 -0.574 0.000 1.343 137 S CA 0.172 57.508 58.200 -1.441 0.000 1.036 137 S CB 0.073 62.621 63.200 -1.086 0.000 0.866 137 S HN 0.491 nan 8.310 nan 0.000 0.526 138 E N 0.503 120.491 120.200 -0.353 0.000 2.428 138 E HA 0.514 5.562 4.350 1.162 0.000 0.259 138 E C -1.121 175.656 176.600 0.296 0.000 0.930 138 E CA -1.086 55.386 56.400 0.120 0.000 0.823 138 E CB 1.593 31.483 29.700 0.317 0.000 1.403 138 E HN 0.720 nan 8.360 nan 0.000 0.415 139 C N 1.466 120.919 119.300 0.256 0.000 2.319 139 C HA 0.703 5.860 4.460 1.162 0.000 0.335 139 C C -0.031 175.082 174.990 0.204 0.000 1.274 139 C CA -0.872 58.304 59.018 0.264 0.000 1.806 139 C CB -1.215 26.617 27.740 0.154 0.000 2.329 139 C HN 0.707 nan 8.230 nan 0.000 0.524 140 C N 1.546 120.961 119.300 0.191 0.000 3.170 140 C HA 0.525 5.682 4.460 1.162 0.000 0.319 140 C C 0.564 175.621 174.990 0.111 0.000 1.260 140 C CA -0.609 58.489 59.018 0.133 0.000 1.374 140 C CB 1.100 28.920 27.740 0.134 0.000 1.739 140 C HN 0.860 nan 8.230 nan 0.000 0.479 141 D N 0.735 121.182 120.400 0.079 0.000 2.213 141 D HA 0.031 5.368 4.640 1.162 0.000 0.205 141 D C 0.823 177.165 176.300 0.070 0.000 0.961 141 D CA 1.820 55.861 54.000 0.069 0.000 0.853 141 D CB 0.399 41.224 40.800 0.042 0.000 0.967 141 D HN 0.844 nan 8.370 nan 0.000 0.496 142 T N -0.001 114.589 114.554 0.061 0.000 2.937 142 T HA 0.486 5.533 4.350 1.162 0.000 0.297 142 T C -1.007 173.733 174.700 0.066 0.000 0.991 142 T CA -0.817 61.321 62.100 0.062 0.000 0.990 142 T CB 1.466 70.346 68.868 0.020 0.000 0.991 142 T HN -0.052 nan 8.240 nan 0.000 0.440 143 L N 5.040 126.320 121.223 0.096 0.000 2.334 143 L HA 0.859 5.897 4.340 1.162 0.000 0.272 143 L C -1.388 175.544 176.870 0.103 0.000 1.020 143 L CA -0.989 53.893 54.840 0.070 0.000 0.812 143 L CB 1.200 43.283 42.059 0.040 0.000 1.264 143 L HN 0.727 nan 8.230 nan 0.000 0.439 144 L N 3.715 124.999 121.223 0.103 0.000 2.393 144 L HA 0.635 5.673 4.340 1.162 0.000 0.260 144 L C -1.377 175.623 176.870 0.216 0.000 1.002 144 L CA -0.735 54.267 54.840 0.269 0.000 0.818 144 L CB 2.146 44.452 42.059 0.411 0.000 1.369 144 L HN 0.656 nan 8.230 nan 0.000 0.412 145 C N 0.828 120.340 119.300 0.352 0.000 2.871 145 C HA 0.418 5.575 4.460 1.162 0.000 0.378 145 C C -1.006 174.013 174.990 0.047 0.000 1.052 145 C CA -0.403 58.654 59.018 0.065 0.000 1.250 145 C CB 1.369 29.102 27.740 -0.012 0.000 1.689 145 C HN 0.921 nan 8.230 nan 0.000 0.506 146 D N 4.137 124.375 120.400 -0.269 0.000 2.891 146 D HA 0.429 5.767 4.640 1.162 0.000 0.332 146 D C -0.068 176.121 176.300 -0.186 0.000 1.369 146 D CA 0.099 53.913 54.000 -0.310 0.000 0.827 146 D CB 0.052 40.310 40.800 -0.903 0.000 1.141 146 D HN 0.627 nan 8.370 nan 0.000 0.464 147 I N -0.162 120.342 120.570 -0.111 0.000 2.488 147 I HA 0.646 5.513 4.170 1.162 0.000 0.299 147 I C 0.748 176.864 176.117 -0.001 0.000 0.984 147 I CA -0.490 60.768 61.300 -0.070 0.000 1.250 147 I CB 2.056 39.999 38.000 -0.093 0.000 1.389 147 I HN 0.137 nan 8.210 nan 0.000 0.488 148 G N 4.217 113.028 108.800 0.019 0.000 2.864 148 G HA2 0.050 4.708 3.960 1.162 0.000 0.223 148 G HA3 0.050 4.708 3.960 1.162 0.000 0.223 148 G C -1.033 173.884 174.900 0.028 0.000 3.561 148 G CA -0.788 44.333 45.100 0.036 0.000 0.548 148 G HN 0.413 nan 8.290 nan 0.000 0.377 149 E N 1.970 122.191 120.200 0.034 0.000 2.070 149 E HA 0.275 5.323 4.350 1.162 0.000 0.282 149 E C 1.166 177.783 176.600 0.028 0.000 1.104 149 E CA -0.027 56.384 56.400 0.017 0.000 0.876 149 E CB 1.284 30.996 29.700 0.019 0.000 1.055 149 E HN 0.711 nan 8.360 nan 0.000 0.401 150 S N 2.370 118.092 115.700 0.037 0.000 2.566 150 S HA 0.209 5.377 4.470 1.162 0.000 0.280 150 S C 0.367 174.996 174.600 0.048 0.000 1.343 150 S CA -0.536 57.701 58.200 0.062 0.000 1.036 150 S CB 1.085 64.334 63.200 0.082 0.000 0.866 150 S HN 0.394 nan 8.310 nan 0.000 0.526 151 S N 0.615 116.353 115.700 0.063 0.000 2.556 151 S HA 0.475 5.642 4.470 1.162 0.000 0.271 151 S C 0.585 175.213 174.600 0.046 0.000 1.135 151 S CA -0.229 57.996 58.200 0.042 0.000 0.858 151 S CB 1.125 64.347 63.200 0.036 0.000 1.114 151 S HN 0.906 nan 8.310 nan 0.000 0.468 152 S N 1.632 117.341 115.700 0.016 0.000 2.515 152 S HA 0.100 5.268 4.470 1.162 0.000 0.231 152 S C 0.913 175.521 174.600 0.014 0.000 0.987 152 S CA 0.437 58.637 58.200 -0.001 0.000 0.936 152 S CB -0.286 62.897 63.200 -0.029 0.000 0.766 152 S HN 0.753 nan 8.310 nan 0.000 0.528 153 S N 0.317 116.034 115.700 0.027 0.000 2.489 153 S HA 0.694 5.862 4.470 1.162 0.000 0.291 153 S C 0.880 175.513 174.600 0.054 0.000 1.151 153 S CA -0.330 57.889 58.200 0.031 0.000 1.082 153 S CB 1.404 64.615 63.200 0.019 0.000 1.019 153 S HN 0.280 nan 8.310 nan 0.000 0.492 154 A N 3.436 126.292 122.820 0.060 0.000 1.984 154 A HA 0.110 5.127 4.320 1.162 0.000 0.214 154 A C 1.855 179.430 177.584 -0.015 0.000 1.173 154 A CA 1.102 53.172 52.037 0.055 0.000 0.673 154 A CB -0.733 18.330 19.000 0.104 0.000 0.830 154 A HN 0.974 nan 8.150 nan 0.000 0.453 155 E N 0.291 120.486 120.200 -0.008 0.000 2.085 155 E HA -0.163 4.884 4.350 1.162 0.000 0.194 155 E C 1.628 178.229 176.600 0.001 0.000 0.994 155 E CA 1.793 58.179 56.400 -0.023 0.000 0.801 155 E CB -0.198 29.489 29.700 -0.020 0.000 0.743 155 E HN 0.278 nan 8.360 nan 0.000 0.453 156 V N 1.424 121.352 119.914 0.024 0.000 2.427 156 V HA -0.212 4.605 4.120 1.162 0.000 0.248 156 V C 2.187 178.310 176.094 0.049 0.000 1.051 156 V CA 2.118 64.449 62.300 0.052 0.000 1.048 156 V CB -0.535 31.312 31.823 0.040 0.000 0.666 156 V HN 0.303 nan 8.190 nan 0.000 0.456 157 E N 0.028 120.246 120.200 0.029 0.000 2.072 157 E HA -0.254 4.793 4.350 1.162 0.000 0.191 157 E C 2.250 178.844 176.600 -0.010 0.000 0.985 157 E CA 1.191 57.604 56.400 0.022 0.000 0.801 157 E CB -0.139 29.592 29.700 0.051 0.000 0.750 157 E HN 0.693 nan 8.360 nan 0.000 0.452 158 E N 0.438 120.607 120.200 -0.052 0.000 2.171 158 E HA -0.269 4.778 4.350 1.162 0.000 0.197 158 E C 1.966 178.582 176.600 0.026 0.000 0.997 158 E CA 1.234 57.593 56.400 -0.069 0.000 0.810 158 E CB -0.046 29.590 29.700 -0.107 0.000 0.738 158 E HN 0.392 nan 8.360 nan 0.000 0.467 159 H N -0.231 118.798 119.070 -0.068 0.000 2.276 159 H HA 0.049 5.303 4.556 1.164 0.000 0.307 159 H C 2.197 177.485 175.328 -0.067 0.000 1.061 159 H CA 0.854 56.864 56.048 -0.063 0.000 1.336 159 H CB 0.192 29.919 29.762 -0.058 0.000 1.396 159 H HN 0.024 nan 8.280 nan 0.000 0.503 160 R N -0.167 120.290 120.500 -0.072 0.000 2.226 160 R HA -0.121 4.916 4.340 1.162 0.000 0.246 160 R C 2.036 178.293 176.300 -0.073 0.000 1.161 160 R CA 1.669 57.673 56.100 -0.161 0.000 0.997 160 R CB -0.193 30.060 30.300 -0.077 0.000 0.870 160 R HN 0.413 nan 8.270 nan 0.000 0.465 161 T N 1.025 115.568 114.554 -0.019 0.000 2.814 161 T HA 0.043 5.091 4.350 1.162 0.000 0.254 161 T C 1.851 176.556 174.700 0.009 0.000 1.037 161 T CA 0.446 62.548 62.100 0.003 0.000 1.143 161 T CB 0.022 68.882 68.868 -0.012 0.000 0.866 161 T HN 0.023 nan 8.240 nan 0.000 0.431 162 I N 1.562 122.140 120.570 0.014 0.000 2.315 162 I HA -0.149 4.718 4.170 1.162 0.000 0.251 162 I C 2.572 178.706 176.117 0.028 0.000 1.125 162 I CA 1.322 62.638 61.300 0.026 0.000 1.392 162 I CB -0.791 37.243 38.000 0.057 0.000 1.065 162 I HN 0.106 nan 8.210 nan 0.000 0.424 163 R N 0.679 121.166 120.500 -0.021 0.000 2.062 163 R HA -0.087 4.950 4.340 1.162 0.000 0.231 163 R C 2.316 178.656 176.300 0.068 0.000 1.136 163 R CA 1.203 57.253 56.100 -0.083 0.000 0.948 163 R CB -0.860 29.222 30.300 -0.363 0.000 0.845 163 R HN 0.148 nan 8.270 nan 0.000 0.430 164 V N 0.902 120.900 119.914 0.141 0.000 2.287 164 V HA -0.254 4.563 4.120 1.162 0.000 0.248 164 V C 2.325 178.522 176.094 0.172 0.000 1.053 164 V CA 1.846 64.314 62.300 0.279 0.000 1.027 164 V CB -0.515 31.429 31.823 0.202 0.000 0.646 164 V HN 0.298 nan 8.190 nan 0.000 0.447 165 L N -0.323 120.962 121.223 0.103 0.000 2.079 165 L HA -0.215 4.822 4.340 1.162 0.000 0.210 165 L C 2.582 179.502 176.870 0.083 0.000 1.081 165 L CA 1.744 56.628 54.840 0.073 0.000 0.752 165 L CB -0.603 41.459 42.059 0.004 0.000 0.896 165 L HN 0.453 nan 8.230 nan 0.000 0.433 166 E N -0.682 119.574 120.200 0.094 0.000 2.216 166 E HA -0.191 4.856 4.350 1.162 0.000 0.192 166 E C 2.182 178.877 176.600 0.158 0.000 0.988 166 E CA 0.626 57.088 56.400 0.103 0.000 0.834 166 E CB -0.007 29.745 29.700 0.087 0.000 0.772 166 E HN 0.401 nan 8.360 nan 0.000 0.479 167 M N 0.791 120.521 119.600 0.216 0.000 2.254 167 M HA -0.081 5.097 4.480 1.162 0.000 0.265 167 M C 2.108 178.595 176.300 0.312 0.000 1.066 167 M CA 0.958 56.437 55.300 0.298 0.000 1.123 167 M CB 0.075 32.894 32.600 0.366 0.000 1.388 167 M HN 0.020 nan 8.290 nan 0.000 0.425 168 V N 0.450 120.476 119.914 0.187 0.000 2.302 168 V HA -0.206 4.611 4.120 1.162 0.000 0.243 168 V C 2.151 178.303 176.094 0.098 0.000 1.036 168 V CA 1.834 64.212 62.300 0.130 0.000 1.020 168 V CB -0.472 31.400 31.823 0.083 0.000 0.657 168 V HN 0.507 nan 8.190 nan 0.000 0.453 169 E N -0.499 119.722 120.200 0.035 0.000 2.284 169 E HA -0.322 4.725 4.350 1.162 0.000 0.200 169 E C 1.858 178.474 176.600 0.027 0.000 1.008 169 E CA 1.537 57.896 56.400 -0.068 0.000 0.829 169 E CB -0.110 29.581 29.700 -0.017 0.000 0.744 169 E HN 0.674 nan 8.360 nan 0.000 0.491 170 D N -1.014 119.451 120.400 0.108 0.000 2.213 170 D HA -0.105 5.232 4.640 1.162 0.000 0.205 170 D C 1.097 177.388 176.300 -0.015 0.000 0.961 170 D CA 0.527 54.573 54.000 0.076 0.000 0.853 170 D CB -0.078 40.758 40.800 0.059 0.000 0.967 170 D HN 0.286 nan 8.370 nan 0.000 0.496 171 W N 0.610 121.835 121.300 -0.126 0.000 2.800 171 W HA 0.119 5.490 4.660 1.185 0.000 0.249 171 W C 0.624 176.849 176.519 -0.490 0.000 1.294 171 W CA -0.310 56.865 57.345 -0.283 0.000 1.402 171 W CB 0.045 29.408 29.460 -0.162 0.000 1.126 171 W HN -0.071 nan 8.180 nan 0.000 0.652 172 L N 2.994 124.153 121.223 -0.107 0.000 2.415 172 L HA 0.064 5.101 4.340 1.162 0.000 0.269 172 L C -0.259 176.684 176.870 0.122 0.000 1.244 172 L CA 0.650 55.436 54.840 -0.090 0.000 1.113 172 L CB -1.878 39.993 42.059 -0.314 0.000 1.352 172 L HN 0.293 nan 8.230 nan 0.000 0.433 173 H N -0.934 118.235 119.070 0.165 0.000 2.947 173 H HA 0.433 5.689 4.556 1.167 0.000 0.222 173 H C 0.694 176.083 175.328 0.101 0.000 1.414 173 H CA -0.599 55.525 56.048 0.128 0.000 1.224 173 H CB -0.026 29.781 29.762 0.076 0.000 2.100 173 H HN 0.065 nan 8.280 nan 0.000 0.524 174 R N 1.066 121.702 120.500 0.226 0.000 2.040 174 R HA 0.650 5.688 4.340 1.162 0.000 0.219 174 R C 0.923 177.309 176.300 0.143 0.000 1.216 174 R CA 1.432 57.642 56.100 0.183 0.000 0.952 174 R CB -0.260 30.128 30.300 0.146 0.000 0.833 174 R HN 0.727 nan 8.270 nan 0.000 0.456 175 G N -1.584 107.290 108.800 0.123 0.000 2.350 175 G HA2 0.024 4.681 3.960 1.162 0.000 0.276 175 G HA3 0.024 4.681 3.960 1.162 0.000 0.276 175 G C -2.612 172.342 174.900 0.089 0.000 1.313 175 G CA -0.621 44.531 45.100 0.085 0.000 0.903 175 G HN 0.088 nan 8.290 nan 0.000 0.490 176 P HA 0.286 nan 4.420 nan 0.000 0.238 176 P C 0.071 177.422 177.300 0.086 0.000 1.729 176 P CA 0.224 63.368 63.100 0.075 0.000 1.055 176 P CB -0.065 31.662 31.700 0.046 0.000 1.980 177 R N 1.155 121.732 120.500 0.129 0.000 2.606 177 R HA 0.392 5.430 4.340 1.162 0.000 0.249 177 R C 0.812 177.211 176.300 0.164 0.000 1.127 177 R CA -0.629 55.550 56.100 0.132 0.000 1.133 177 R CB 0.337 30.720 30.300 0.138 0.000 1.243 177 R HN 0.175 nan 8.270 nan 0.000 0.558 178 E N 1.295 121.561 120.200 0.110 0.000 2.266 178 E HA 0.388 5.436 4.350 1.162 0.000 0.277 178 E C -0.652 176.035 176.600 0.146 0.000 1.018 178 E CA -0.164 56.254 56.400 0.030 0.000 0.840 178 E CB 0.940 30.627 29.700 -0.022 0.000 1.082 178 E HN 0.428 nan 8.360 nan 0.000 0.395 179 F N -1.112 118.769 119.950 -0.115 0.000 2.725 179 F HA 0.488 5.704 4.527 1.148 0.000 0.309 179 F C -1.463 174.244 175.800 -0.155 0.000 1.132 179 F CA -1.286 56.625 58.000 -0.149 0.000 0.957 179 F CB 0.897 39.754 39.000 -0.239 0.000 1.286 179 F HN 0.429 nan 8.300 nan 0.000 0.440 180 C N 3.457 122.808 119.300 0.085 0.000 2.516 180 C HA 0.911 6.068 4.460 1.162 0.000 0.338 180 C C -1.635 173.562 174.990 0.344 0.000 1.132 180 C CA -0.394 58.679 59.018 0.092 0.000 1.310 180 C CB 0.698 28.371 27.740 -0.112 0.000 1.898 180 C HN 0.897 nan 8.230 nan 0.000 0.452 181 V N 6.331 126.516 119.914 0.451 0.000 2.623 181 V HA 0.443 5.260 4.120 1.162 0.000 0.304 181 V C -0.200 176.122 176.094 0.380 0.000 1.054 181 V CA -0.699 61.873 62.300 0.454 0.000 0.882 181 V CB 1.842 33.902 31.823 0.395 0.000 1.002 181 V HN 0.860 nan 8.190 nan 0.000 0.424 182 K N 3.391 123.956 120.400 0.276 0.000 2.379 182 K HA 0.384 5.401 4.320 1.162 0.000 0.284 182 K C -0.803 175.731 176.600 -0.111 0.000 1.044 182 K CA -0.171 56.003 56.287 -0.188 0.000 0.974 182 K CB 1.028 33.512 32.500 -0.027 0.000 0.962 182 K HN 0.514 nan 8.250 nan 0.000 0.474 183 V N 7.761 127.556 119.914 -0.200 0.000 2.220 183 V HA -0.004 4.813 4.120 1.162 0.000 0.265 183 V C 1.295 177.358 176.094 -0.051 0.000 1.078 183 V CA -0.523 61.737 62.300 -0.067 0.000 0.872 183 V CB 0.261 32.063 31.823 -0.034 0.000 1.121 183 V HN 0.881 nan 8.190 nan 0.000 0.460 184 L N 3.503 124.714 121.223 -0.020 0.000 2.026 184 L HA -0.211 4.826 4.340 1.162 0.000 0.231 184 L C 1.275 178.193 176.870 0.081 0.000 1.095 184 L CA 2.431 57.288 54.840 0.028 0.000 0.810 184 L CB -0.149 41.934 42.059 0.040 0.000 0.909 184 L HN 0.700 nan 8.230 nan 0.000 0.444 185 C N 1.262 120.589 119.300 0.045 0.000 2.362 185 C HA 0.507 5.665 4.460 1.162 0.000 0.309 185 C C -1.461 173.502 174.990 -0.045 0.000 1.110 185 C CA -1.216 57.818 59.018 0.026 0.000 1.485 185 C CB 0.413 28.085 27.740 -0.113 0.000 1.949 185 C HN 0.486 nan 8.230 nan 0.000 0.419 186 P HA 0.039 nan 4.420 nan 0.000 0.261 186 P C 0.439 177.769 177.300 0.050 0.000 1.268 186 P CA 0.648 63.778 63.100 0.051 0.000 0.833 186 P CB -0.153 31.608 31.700 0.101 0.000 1.231 187 Y N -2.861 117.367 120.300 -0.121 0.000 2.500 187 Y HA 0.389 5.632 4.550 1.155 0.000 0.270 187 Y C 0.990 176.838 175.900 -0.086 0.000 1.134 187 Y CA -0.821 57.190 58.100 -0.149 0.000 1.293 187 Y CB -0.848 37.409 38.460 -0.339 0.000 1.063 187 Y HN -0.280 nan 8.280 nan 0.000 0.534 188 M N 4.081 123.379 119.600 -0.503 0.000 2.162 188 M HA 0.178 5.356 4.480 1.162 0.000 0.356 188 M C -1.412 174.794 176.300 -0.157 0.000 1.303 188 M CA -2.724 52.379 55.300 -0.329 0.000 1.116 188 M CB 0.679 33.053 32.600 -0.377 0.000 1.632 188 M HN 0.003 nan 8.290 nan 0.000 0.469 189 P HA -0.280 nan 4.420 nan 0.000 0.226 189 P C 0.897 178.162 177.300 -0.058 0.000 1.154 189 P CA 1.844 64.911 63.100 -0.054 0.000 0.901 189 P CB 0.002 31.678 31.700 -0.039 0.000 0.788 190 K N -0.532 119.826 120.400 -0.070 0.000 2.057 190 K HA -0.038 4.979 4.320 1.162 0.000 0.207 190 K C 2.236 178.798 176.600 -0.064 0.000 1.049 190 K CA 0.918 57.169 56.287 -0.060 0.000 0.931 190 K CB -1.181 31.284 32.500 -0.060 0.000 0.714 190 K HN 0.172 nan 8.250 nan 0.000 0.440 191 V N 1.434 121.298 119.914 -0.084 0.000 2.548 191 V HA -0.141 4.677 4.120 1.162 0.000 0.249 191 V C 2.275 178.317 176.094 -0.087 0.000 1.055 191 V CA 1.131 63.378 62.300 -0.088 0.000 1.065 191 V CB -0.353 31.409 31.823 -0.102 0.000 0.681 191 V HN 0.159 nan 8.190 nan 0.000 0.462 192 I N -0.166 120.362 120.570 -0.070 0.000 2.439 192 I HA -0.172 4.696 4.170 1.162 0.000 0.251 192 I C 2.531 178.619 176.117 -0.048 0.000 1.139 192 I CA 1.354 62.623 61.300 -0.051 0.000 1.438 192 I CB -0.078 37.908 38.000 -0.024 0.000 1.085 192 I HN 0.352 nan 8.210 nan 0.000 0.427 193 E N 0.778 120.951 120.200 -0.044 0.000 2.112 193 E HA -0.202 4.845 4.350 1.162 0.000 0.190 193 E C 2.172 178.746 176.600 -0.043 0.000 0.979 193 E CA 0.706 57.086 56.400 -0.033 0.000 0.814 193 E CB 0.221 29.906 29.700 -0.025 0.000 0.762 193 E HN 0.167 nan 8.360 nan 0.000 0.460 194 K N 0.328 120.691 120.400 -0.061 0.000 2.001 194 K HA -0.111 4.906 4.320 1.162 0.000 0.208 194 K C 2.118 178.639 176.600 -0.131 0.000 1.048 194 K CA 0.942 57.183 56.287 -0.076 0.000 0.932 194 K CB -0.142 32.311 32.500 -0.079 0.000 0.715 194 K HN 0.180 nan 8.250 nan 0.000 0.437 195 M N 1.416 120.910 119.600 -0.178 0.000 2.065 195 M HA -0.172 5.005 4.480 1.162 0.000 0.259 195 M C 1.932 178.126 176.300 -0.176 0.000 1.071 195 M CA 1.610 56.741 55.300 -0.281 0.000 1.109 195 M CB -1.145 31.302 32.600 -0.255 0.000 1.313 195 M HN 0.170 nan 8.290 nan 0.000 0.408 196 E N -0.100 120.047 120.200 -0.088 0.000 2.086 196 E HA -0.284 4.763 4.350 1.162 0.000 0.205 196 E C 1.910 178.507 176.600 -0.005 0.000 1.027 196 E CA 1.787 58.170 56.400 -0.029 0.000 0.830 196 E CB -0.468 29.226 29.700 -0.010 0.000 0.751 196 E HN 0.294 nan 8.360 nan 0.000 0.456 197 L N 0.456 121.673 121.223 -0.010 0.000 2.072 197 L HA -0.112 4.925 4.340 1.162 0.000 0.205 197 L C 2.090 179.000 176.870 0.066 0.000 1.079 197 L CA 1.329 56.187 54.840 0.029 0.000 0.752 197 L CB -0.336 41.737 42.059 0.024 0.000 0.906 197 L HN 0.081 nan 8.230 nan 0.000 0.436 198 L N -0.403 120.820 121.223 -0.001 0.000 2.131 198 L HA -0.209 4.828 4.340 1.162 0.000 0.210 198 L C 2.628 179.643 176.870 0.243 0.000 1.092 198 L CA 1.647 56.520 54.840 0.054 0.000 0.759 198 L CB -0.894 40.981 42.059 -0.307 0.000 0.903 198 L HN 0.498 nan 8.230 nan 0.000 0.435 199 Q N -0.634 119.237 119.800 0.117 0.000 2.046 199 Q HA -0.255 4.783 4.340 1.162 0.000 0.200 199 Q C 2.340 178.496 176.000 0.260 0.000 0.975 199 Q CA 1.631 57.586 55.803 0.254 0.000 0.836 199 Q CB -0.102 28.718 28.738 0.138 0.000 0.896 199 Q HN 0.442 nan 8.270 nan 0.000 0.428 200 R N 0.049 120.650 120.500 0.168 0.000 2.159 200 R HA -0.171 4.866 4.340 1.162 0.000 0.237 200 R C 1.742 178.118 176.300 0.127 0.000 1.131 200 R CA 1.600 57.777 56.100 0.129 0.000 0.982 200 R CB 0.054 30.407 30.300 0.088 0.000 0.868 200 R HN 0.164 nan 8.270 nan 0.000 0.453 201 R N -1.436 119.177 120.500 0.187 0.000 2.103 201 R HA 0.040 5.077 4.340 1.162 0.000 0.212 201 R C 0.854 177.099 176.300 -0.090 0.000 1.107 201 R CA 0.962 57.090 56.100 0.047 0.000 1.025 201 R CB 0.134 30.503 30.300 0.116 0.000 0.929 201 R HN 0.263 nan 8.270 nan 0.000 0.456 202 Y N 0.189 120.633 120.300 0.240 0.000 2.531 202 Y HA 0.369 5.620 4.550 1.168 0.000 0.249 202 Y C 1.158 177.282 175.900 0.374 0.000 1.168 202 Y CA -0.071 58.184 58.100 0.258 0.000 1.226 202 Y CB 0.391 38.946 38.460 0.158 0.000 1.177 202 Y HN 0.245 nan 8.280 nan 0.000 0.527 203 G N 0.631 109.710 108.800 0.466 0.000 2.598 203 G HA2 0.124 4.782 3.960 1.162 0.000 0.269 203 G HA3 0.124 4.782 3.960 1.162 0.000 0.269 203 G C 0.512 175.766 174.900 0.591 0.000 1.289 203 G CA 0.160 45.504 45.100 0.406 0.000 0.926 203 G HN 1.300 nan 8.290 nan 0.000 0.567 204 G N -2.510 106.522 108.800 0.387 0.000 2.660 204 G HA2 0.574 5.231 3.960 1.162 0.000 0.215 204 G HA3 0.574 5.231 3.960 1.162 0.000 0.215 204 G C 0.878 176.068 174.900 0.482 0.000 1.345 204 G CA 0.652 45.962 45.100 0.350 0.000 0.877 204 G HN 3.037 nan 8.290 nan 0.000 0.549 205 G N -2.166 106.971 108.800 0.561 0.000 2.523 205 G HA2 0.648 5.305 3.960 1.162 0.000 0.291 205 G HA3 0.648 5.305 3.960 1.162 0.000 0.291 205 G C -1.552 173.623 174.900 0.458 0.000 1.450 205 G CA -0.470 44.906 45.100 0.461 0.000 0.790 205 G HN 1.143 nan 8.290 nan 0.000 0.496 206 L N 0.213 121.607 121.223 0.286 0.000 2.349 206 L HA 0.659 5.697 4.340 1.162 0.000 0.275 206 L C 0.133 177.112 176.870 0.182 0.000 1.115 206 L CA -0.614 54.356 54.840 0.217 0.000 0.820 206 L CB 1.426 43.556 42.059 0.118 0.000 1.135 206 L HN 0.315 nan 8.230 nan 0.000 0.445 207 V N 3.347 123.349 119.914 0.147 0.000 2.567 207 V HA 0.420 5.237 4.120 1.162 0.000 0.298 207 V C -0.219 175.914 176.094 0.065 0.000 1.047 207 V CA -1.050 61.295 62.300 0.075 0.000 0.880 207 V CB 1.722 33.482 31.823 -0.105 0.000 1.009 207 V HN 0.645 nan 8.190 nan 0.000 0.429 208 R N 3.997 124.503 120.500 0.009 0.000 2.316 208 R HA 0.225 5.263 4.340 1.162 0.000 0.314 208 R C -0.033 176.192 176.300 -0.125 0.000 1.069 208 R CA 0.235 56.299 56.100 -0.060 0.000 0.959 208 R CB 0.195 30.418 30.300 -0.127 0.000 0.987 208 R HN 0.762 nan 8.270 nan 0.000 0.446 209 N N 6.414 125.032 118.700 -0.137 0.000 2.408 209 N HA 0.142 5.580 4.740 1.162 0.000 0.257 209 N C -1.883 173.300 175.510 -0.545 0.000 1.064 209 N CA -2.025 50.743 53.050 -0.470 0.000 0.952 209 N CB 1.349 39.651 38.487 -0.307 0.000 1.093 209 N HN 0.474 nan 8.380 nan 0.000 0.490 210 P HA -0.102 nan 4.420 nan 0.000 0.236 210 P C 0.976 177.993 177.300 -0.472 0.000 1.172 210 P CA 0.384 63.154 63.100 -0.550 0.000 0.759 210 P CB 0.512 31.889 31.700 -0.538 0.000 0.843 211 L N -1.066 119.852 121.223 -0.507 0.000 2.529 211 L HA 0.166 5.203 4.340 1.162 0.000 0.223 211 L C 1.099 177.840 176.870 -0.215 0.000 1.113 211 L CA 0.632 55.272 54.840 -0.333 0.000 0.861 211 L CB -0.803 41.071 42.059 -0.308 0.000 1.012 211 L HN -0.091 nan 8.230 nan 0.000 0.461 212 S N 0.120 115.703 115.700 -0.195 0.000 2.600 212 S HA 0.299 5.466 4.470 1.162 0.000 0.265 212 S C 0.572 175.090 174.600 -0.137 0.000 1.325 212 S CA -0.371 57.763 58.200 -0.110 0.000 1.002 212 S CB 0.968 64.125 63.200 -0.072 0.000 0.921 212 S HN 0.208 nan 8.310 nan 0.000 0.554 213 R N 1.269 121.708 120.500 -0.102 0.000 2.500 213 R HA 0.290 5.327 4.340 1.162 0.000 0.277 213 R C 0.813 177.032 176.300 -0.135 0.000 1.026 213 R CA -0.755 55.262 56.100 -0.138 0.000 1.058 213 R CB 0.329 30.559 30.300 -0.116 0.000 1.078 213 R HN 0.567 nan 8.270 nan 0.000 0.509 214 N N 0.590 119.139 118.700 -0.251 0.000 2.430 214 N HA -0.135 5.303 4.740 1.162 0.000 0.186 214 N C 1.059 176.614 175.510 0.074 0.000 1.032 214 N CA 1.266 54.158 53.050 -0.263 0.000 0.893 214 N CB -0.030 37.939 38.487 -0.863 0.000 0.957 214 N HN 0.530 nan 8.380 nan 0.000 0.442 215 S N -0.800 114.934 115.700 0.058 0.000 2.786 215 S HA 0.048 5.215 4.470 1.162 0.000 0.223 215 S C 0.556 175.430 174.600 0.456 0.000 0.956 215 S CA -0.297 58.089 58.200 0.309 0.000 0.961 215 S CB -0.101 63.200 63.200 0.168 0.000 0.784 215 S HN 0.171 nan 8.310 nan 0.000 0.519 216 T N -0.198 114.609 114.554 0.422 0.000 2.993 216 T HA 0.270 5.317 4.350 1.162 0.000 0.312 216 T C -0.576 174.161 174.700 0.061 0.000 1.115 216 T CA -0.675 61.627 62.100 0.338 0.000 1.027 216 T CB 1.413 70.383 68.868 0.171 0.000 1.116 216 T HN 0.344 nan 8.240 nan 0.000 0.464 217 H N 3.067 122.030 119.070 -0.178 0.000 2.517 217 H HA 0.230 5.483 4.556 1.161 0.000 0.282 217 H C 0.699 175.908 175.328 -0.198 0.000 1.023 217 H CA 0.119 55.869 56.048 -0.497 0.000 1.169 217 H CB 0.463 29.713 29.762 -0.853 0.000 1.454 217 H HN 0.806 nan 8.280 nan 0.000 0.556 218 E N 0.998 121.181 120.200 -0.028 0.000 2.467 218 E HA 0.090 5.138 4.350 1.162 0.000 0.264 218 E C -0.678 175.835 176.600 -0.146 0.000 1.020 218 E CA 0.281 56.641 56.400 -0.067 0.000 0.945 218 E CB 0.943 30.593 29.700 -0.082 0.000 0.942 218 E HN 0.211 nan 8.360 nan 0.000 0.449 219 M N 1.723 121.206 119.600 -0.195 0.000 2.531 219 M HA 0.302 5.479 4.480 1.162 0.000 0.286 219 M C -1.682 174.449 176.300 -0.282 0.000 1.232 219 M CA -0.801 54.410 55.300 -0.148 0.000 0.877 219 M CB 2.299 34.875 32.600 -0.041 0.000 1.726 219 M HN 0.475 nan 8.290 nan 0.000 0.463 220 Y N 0.586 120.936 120.300 0.082 0.000 2.353 220 Y HA 0.281 5.117 4.550 0.477 0.000 0.340 220 Y C -0.753 175.289 175.900 0.236 0.000 0.972 220 Y CA -0.206 57.983 58.100 0.149 0.000 1.157 220 Y CB 0.877 39.384 38.460 0.077 0.000 1.157 220 Y HN 0.593 nan 8.280 nan 0.000 0.495 221 W N 7.114 128.515 121.300 0.168 0.000 2.437 221 W HA 0.502 5.846 4.660 1.140 0.000 0.312 221 W C -1.042 175.609 176.519 0.220 0.000 1.242 221 W CA -1.309 56.161 57.345 0.208 0.000 1.340 221 W CB 0.142 29.745 29.460 0.238 0.000 1.327 221 W HN 0.266 nan 8.180 nan 0.000 0.476 222 V N 4.135 124.128 119.914 0.131 0.000 2.680 222 V HA 0.479 5.297 4.120 1.162 0.000 0.309 222 V C 1.026 176.787 176.094 -0.556 0.000 1.052 222 V CA -0.205 61.950 62.300 -0.241 0.000 0.908 222 V CB 1.277 33.100 31.823 -0.001 0.000 1.001 222 V HN 0.619 nan 8.190 nan 0.000 0.431 223 S N 3.028 117.957 115.700 -1.284 0.000 2.383 223 S HA -0.135 5.033 4.470 1.162 0.000 0.229 223 S C 1.250 175.642 174.600 -0.347 0.000 1.030 223 S CA 1.211 58.724 58.200 -1.145 0.000 1.002 223 S CB -0.529 61.936 63.200 -1.224 0.000 0.829 223 S HN 0.824 nan 8.310 nan 0.000 0.467 224 R N 1.849 122.208 120.500 -0.235 0.000 4.231 224 R HA 0.680 5.718 4.340 1.162 0.000 0.250 224 R C -0.282 175.995 176.300 -0.039 0.000 1.600 224 R CA 0.295 56.326 56.100 -0.115 0.000 1.523 224 R CB 0.379 30.596 30.300 -0.139 0.000 1.422 224 R HN 0.513 nan 8.270 nan 0.000 0.759 225 A N -0.414 122.435 122.820 0.048 0.000 2.586 225 A HA 0.729 5.746 4.320 1.162 0.000 0.290 225 A C -0.896 176.781 177.584 0.156 0.000 1.086 225 A CA -0.640 51.482 52.037 0.141 0.000 0.665 225 A CB 1.478 20.688 19.000 0.350 0.000 1.279 225 A HN 0.337 nan 8.150 nan 0.000 0.423 226 S N -0.964 114.829 115.700 0.155 0.000 2.843 226 S HA 0.969 6.136 4.470 1.162 0.000 0.301 226 S C -0.016 174.668 174.600 0.139 0.000 1.206 226 S CA 0.041 58.329 58.200 0.146 0.000 0.875 226 S CB 0.786 64.043 63.200 0.095 0.000 1.248 226 S HN 2.885 nan 8.310 nan 0.000 0.555 227 G N 0.995 109.861 108.800 0.109 0.000 2.885 227 G HA2 0.040 4.697 3.960 1.162 0.000 0.685 227 G HA3 0.040 4.697 3.960 1.162 0.000 0.685 227 G C -0.869 174.088 174.900 0.095 0.000 1.216 227 G CA -0.628 44.527 45.100 0.092 0.000 0.790 227 G HN 0.978 nan 8.290 nan 0.000 0.631 228 N N 1.523 120.263 118.700 0.066 0.000 2.347 228 N HA 0.023 5.461 4.740 1.162 0.000 0.278 228 N C 2.035 177.615 175.510 0.117 0.000 1.367 228 N CA 0.792 53.888 53.050 0.075 0.000 0.898 228 N CB 0.963 39.478 38.487 0.046 0.000 1.203 228 N HN 0.538 nan 8.380 nan 0.000 0.491 229 V N 5.249 125.216 119.914 0.089 0.000 2.222 229 V HA -0.359 4.458 4.120 1.162 0.000 0.252 229 V C 2.381 178.528 176.094 0.088 0.000 1.060 229 V CA 2.139 64.484 62.300 0.075 0.000 1.027 229 V CB -0.617 31.222 31.823 0.027 0.000 0.644 229 V HN 0.610 nan 8.190 nan 0.000 0.448 230 V N -0.441 119.521 119.914 0.081 0.000 2.233 230 V HA -0.429 4.388 4.120 1.162 0.000 0.252 230 V C 2.307 178.460 176.094 0.099 0.000 1.063 230 V CA 2.903 65.250 62.300 0.079 0.000 1.032 230 V CB -1.044 30.825 31.823 0.076 0.000 0.645 230 V HN 0.745 nan 8.190 nan 0.000 0.446 231 H N 0.189 119.282 119.070 0.039 0.000 2.289 231 H HA -0.195 5.058 4.556 1.161 0.000 0.294 231 H C 2.503 177.857 175.328 0.044 0.000 1.095 231 H CA 2.269 58.341 56.048 0.040 0.000 1.256 231 H CB -0.250 29.536 29.762 0.039 0.000 1.359 231 H HN 0.387 nan 8.280 nan 0.000 0.487 232 S N -0.690 115.120 115.700 0.182 0.000 2.365 232 S HA -0.222 4.945 4.470 1.162 0.000 0.225 232 S C 2.418 177.049 174.600 0.052 0.000 1.039 232 S CA 1.625 59.897 58.200 0.121 0.000 1.033 232 S CB -0.651 62.626 63.200 0.128 0.000 0.887 232 S HN 0.536 nan 8.310 nan 0.000 0.447 233 V N 1.232 121.183 119.914 0.063 0.000 2.548 233 V HA -0.016 4.801 4.120 1.162 0.000 0.249 233 V C 1.684 177.819 176.094 0.067 0.000 1.055 233 V CA 1.634 63.988 62.300 0.090 0.000 1.065 233 V CB -0.648 31.256 31.823 0.135 0.000 0.681 233 V HN 0.351 nan 8.190 nan 0.000 0.462 234 N N 0.064 118.765 118.700 0.002 0.000 2.270 234 N HA -0.047 5.391 4.740 1.162 0.000 0.181 234 N C 1.822 177.284 175.510 -0.080 0.000 1.016 234 N CA 1.814 54.843 53.050 -0.035 0.000 0.870 234 N CB -0.225 38.220 38.487 -0.069 0.000 0.979 234 N HN 0.407 nan 8.380 nan 0.000 0.431 235 M N 0.699 120.221 119.600 -0.130 0.000 2.080 235 M HA -0.092 5.085 4.480 1.162 0.000 0.260 235 M C 2.027 178.271 176.300 -0.092 0.000 1.068 235 M CA 1.314 56.542 55.300 -0.120 0.000 1.109 235 M CB -1.605 30.936 32.600 -0.098 0.000 1.342 235 M HN 0.043 nan 8.290 nan 0.000 0.405 236 T N 0.931 115.419 114.554 -0.111 0.000 2.674 236 T HA -0.109 4.938 4.350 1.162 0.000 0.265 236 T C 2.055 176.616 174.700 -0.232 0.000 1.039 236 T CA 1.961 63.936 62.100 -0.209 0.000 1.150 236 T CB -0.262 68.402 68.868 -0.341 0.000 0.864 236 T HN 0.387 nan 8.240 nan 0.000 0.427 237 S N 1.740 117.375 115.700 -0.109 0.000 2.380 237 S HA -0.248 4.919 4.470 1.162 0.000 0.229 237 S C 2.181 176.759 174.600 -0.036 0.000 1.043 237 S CA 1.406 59.598 58.200 -0.014 0.000 1.038 237 S CB -0.497 62.747 63.200 0.073 0.000 0.872 237 S HN 0.597 nan 8.310 nan 0.000 0.456 238 Q N 0.299 120.078 119.800 -0.035 0.000 2.061 238 Q HA -0.108 4.929 4.340 1.162 0.000 0.204 238 Q C 2.372 178.363 176.000 -0.014 0.000 0.984 238 Q CA 1.560 57.353 55.803 -0.017 0.000 0.846 238 Q CB -0.534 28.184 28.738 -0.032 0.000 0.902 238 Q HN 0.394 nan 8.270 nan 0.000 0.421 239 V N 1.115 121.000 119.914 -0.049 0.000 2.233 239 V HA -0.256 4.561 4.120 1.162 0.000 0.247 239 V C 2.205 178.299 176.094 0.001 0.000 1.050 239 V CA 1.428 63.702 62.300 -0.044 0.000 1.010 239 V CB -0.530 31.242 31.823 -0.085 0.000 0.637 239 V HN 0.353 nan 8.190 nan 0.000 0.444 240 L N -0.780 120.425 121.223 -0.030 0.000 2.127 240 L HA -0.154 4.883 4.340 1.162 0.000 0.211 240 L C 2.267 179.338 176.870 0.334 0.000 1.089 240 L CA 1.823 56.745 54.840 0.138 0.000 0.757 240 L CB -1.388 40.601 42.059 -0.117 0.000 0.899 240 L HN 0.322 nan 8.230 nan 0.000 0.434 241 L N -0.963 120.388 121.223 0.212 0.000 2.109 241 L HA -0.068 4.969 4.340 1.162 0.000 0.207 241 L C 2.524 179.464 176.870 0.117 0.000 1.086 241 L CA 1.087 56.042 54.840 0.192 0.000 0.760 241 L CB -0.838 41.298 42.059 0.130 0.000 0.910 241 L HN 0.321 nan 8.230 nan 0.000 0.437 242 G N -0.377 108.470 108.800 0.078 0.000 2.422 242 G HA2 -0.196 4.461 3.960 1.162 0.000 0.218 242 G HA3 -0.196 4.461 3.960 1.162 0.000 0.218 242 G C 1.640 176.555 174.900 0.025 0.000 1.140 242 G CA 0.097 45.216 45.100 0.032 0.000 0.775 242 G HN 0.262 nan 8.290 nan 0.000 0.545 243 R N -0.430 120.127 120.500 0.094 0.000 2.357 243 R HA 0.176 5.214 4.340 1.162 0.000 0.202 243 R C 2.197 178.633 176.300 0.226 0.000 1.047 243 R CA 0.402 56.560 56.100 0.096 0.000 1.034 243 R CB -0.172 30.226 30.300 0.163 0.000 0.875 243 R HN 0.407 nan 8.270 nan 0.000 0.473 244 M N -0.659 119.073 119.600 0.220 0.000 2.435 244 M HA -0.028 5.149 4.480 1.162 0.000 0.265 244 M C 0.630 177.081 176.300 0.251 0.000 1.104 244 M CA 1.315 56.740 55.300 0.208 0.000 1.140 244 M CB 0.436 32.986 32.600 -0.083 0.000 1.372 244 M HN -0.061 nan 8.290 nan 0.000 0.456 245 E N 0.410 120.660 120.200 0.084 0.000 2.496 245 E HA 0.121 5.168 4.350 1.162 0.000 0.200 245 E C -0.580 175.983 176.600 -0.061 0.000 1.016 245 E CA -0.092 56.351 56.400 0.072 0.000 0.962 245 E CB 0.385 30.110 29.700 0.041 0.000 1.071 245 E HN 0.191 nan 8.360 nan 0.000 0.457 246 K N 1.116 121.312 120.400 -0.340 0.000 2.336 246 K HA 0.144 5.162 4.320 1.162 0.000 0.290 246 K C 0.798 177.073 176.600 -0.541 0.000 1.067 246 K CA -0.037 55.918 56.287 -0.555 0.000 0.962 246 K CB 0.647 32.607 32.500 -0.901 0.000 1.008 246 K HN 0.126 nan 8.250 nan 0.000 0.467 247 R N 0.534 120.919 120.500 -0.192 0.000 2.091 247 R HA -0.115 4.922 4.340 1.162 0.000 0.238 247 R C 1.273 177.571 176.300 -0.003 0.000 1.136 247 R CA 1.226 57.323 56.100 -0.004 0.000 0.959 247 R CB -0.172 30.136 30.300 0.013 0.000 0.856 247 R HN 0.424 nan 8.270 nan 0.000 0.437 248 T N 0.183 114.644 114.554 -0.156 0.000 2.749 248 T HA 0.262 5.310 4.350 1.162 0.000 0.287 248 T C -1.394 173.173 174.700 -0.221 0.000 0.970 248 T CA -0.683 61.379 62.100 -0.064 0.000 0.980 248 T CB 0.406 69.250 68.868 -0.040 0.000 0.924 248 T HN 0.152 nan 8.240 nan 0.000 0.456 249 W N 6.119 127.431 121.300 0.019 0.000 2.314 249 W HA 0.470 5.826 4.660 1.159 0.000 0.310 249 W C 0.329 176.858 176.519 0.017 0.000 1.075 249 W CA -1.033 56.325 57.345 0.020 0.000 1.253 249 W CB 0.817 30.291 29.460 0.024 0.000 1.238 249 W HN 0.602 nan 8.180 nan 0.000 0.440 250 K N 2.118 122.611 120.400 0.155 0.000 2.123 250 K HA 0.852 5.869 4.320 1.162 0.000 0.259 250 K C 0.684 177.363 176.600 0.131 0.000 0.960 250 K CA -0.832 55.523 56.287 0.113 0.000 0.872 250 K CB 1.786 34.314 32.500 0.048 0.000 1.079 250 K HN 0.484 nan 8.250 nan 0.000 0.440 251 G N 1.888 110.761 108.800 0.123 0.000 2.608 251 G HA2 0.193 4.850 3.960 1.162 0.000 0.212 251 G HA3 0.193 4.850 3.960 1.162 0.000 0.212 251 G C -2.210 172.715 174.900 0.043 0.000 1.572 251 G CA -0.781 44.383 45.100 0.107 0.000 1.064 251 G HN 0.605 nan 8.290 nan 0.000 0.556 252 P HA 0.283 nan 4.420 nan 0.000 0.285 252 P C -1.314 175.894 177.300 -0.154 0.000 1.269 252 P CA -0.491 62.494 63.100 -0.191 0.000 0.844 252 P CB 1.705 33.162 31.700 -0.405 0.000 1.094 253 Q N 1.569 121.287 119.800 -0.136 0.000 2.331 253 Q HA 0.285 5.322 4.340 1.162 0.000 0.257 253 Q C -0.735 175.251 176.000 -0.023 0.000 0.957 253 Q CA -0.270 55.539 55.803 0.011 0.000 0.923 253 Q CB 0.207 28.947 28.738 0.005 0.000 1.212 253 Q HN 0.415 nan 8.270 nan 0.000 0.443 254 Y N 0.764 121.057 120.300 -0.011 0.000 2.425 254 Y HA 0.212 5.463 4.550 1.168 0.000 0.347 254 Y C 0.889 176.788 175.900 -0.003 0.000 0.976 254 Y CA -0.658 57.436 58.100 -0.010 0.000 1.190 254 Y CB 0.574 39.029 38.460 -0.009 0.000 1.136 254 Y HN 0.509 nan 8.280 nan 0.000 0.517 255 E N 2.468 122.737 120.200 0.115 0.000 2.250 255 E HA 0.210 5.258 4.350 1.162 0.000 0.269 255 E C -0.746 175.902 176.600 0.081 0.000 1.018 255 E CA -0.784 55.664 56.400 0.081 0.000 0.873 255 E CB 1.004 30.736 29.700 0.053 0.000 1.134 255 E HN 0.694 nan 8.360 nan 0.000 0.403 256 E N 1.653 121.893 120.200 0.066 0.000 2.384 256 E HA -0.037 5.010 4.350 1.162 0.000 0.266 256 E C -0.799 175.836 176.600 0.059 0.000 1.012 256 E CA -0.286 56.151 56.400 0.061 0.000 0.901 256 E CB 0.737 30.468 29.700 0.050 0.000 0.967 256 E HN 0.399 nan 8.360 nan 0.000 0.435 257 D N 2.685 123.124 120.400 0.065 0.000 2.341 257 D HA 0.042 5.379 4.640 1.162 0.000 0.245 257 D C -0.388 175.956 176.300 0.072 0.000 1.106 257 D CA -0.438 53.601 54.000 0.066 0.000 0.905 257 D CB 1.124 41.969 40.800 0.075 0.000 1.202 257 D HN 0.205 nan 8.370 nan 0.000 0.426 258 V N 2.021 121.974 119.914 0.066 0.000 2.963 258 V HA 0.305 5.123 4.120 1.162 0.000 0.306 258 V C -0.168 175.981 176.094 0.093 0.000 1.077 258 V CA -0.629 61.716 62.300 0.074 0.000 1.124 258 V CB 1.123 32.986 31.823 0.066 0.000 0.987 258 V HN 0.646 nan 8.190 nan 0.000 0.487 259 N N 3.944 122.692 118.700 0.079 0.000 2.531 259 N HA 0.349 5.787 4.740 1.162 0.000 0.268 259 N C 0.209 175.757 175.510 0.063 0.000 1.023 259 N CA -0.744 52.335 53.050 0.048 0.000 0.896 259 N CB 1.213 39.704 38.487 0.007 0.000 1.233 259 N HN 0.585 nan 8.380 nan 0.000 0.512 260 L N 2.065 123.343 121.223 0.091 0.000 2.291 260 L HA 0.267 5.304 4.340 1.162 0.000 0.214 260 L C 1.576 178.514 176.870 0.113 0.000 1.120 260 L CA 1.483 56.407 54.840 0.140 0.000 0.799 260 L CB -2.217 39.958 42.059 0.194 0.000 0.925 260 L HN 0.856 nan 8.230 nan 0.000 0.446 261 G N -0.327 108.502 108.800 0.049 0.000 2.512 261 G HA2 -0.087 4.570 3.960 1.162 0.000 0.210 261 G HA3 -0.087 4.570 3.960 1.162 0.000 0.210 261 G C -0.267 174.700 174.900 0.112 0.000 1.295 261 G CA 0.003 45.120 45.100 0.028 0.000 0.934 261 G HN 0.635 nan 8.290 nan 0.000 0.554 262 S N -1.693 114.116 115.700 0.181 0.000 2.672 262 S HA 1.031 6.198 4.470 1.162 0.000 0.271 262 S C 0.622 175.456 174.600 0.390 0.000 1.171 262 S CA 0.718 59.069 58.200 0.253 0.000 0.817 262 S CB 1.272 64.544 63.200 0.120 0.000 1.150 262 S HN 3.316 nan 8.310 nan 0.000 0.478 263 G N 0.144 109.169 108.800 0.375 0.000 2.631 263 G HA2 0.345 5.002 3.960 1.162 0.000 0.504 263 G HA3 0.345 5.002 3.960 1.162 0.000 0.504 263 G C -0.257 174.776 174.900 0.222 0.000 1.306 263 G CA 0.126 45.431 45.100 0.340 0.000 0.897 263 G HN 2.218 nan 8.290 nan 0.000 0.520 264 T N -2.112 112.454 114.554 0.020 0.000 2.940 264 T HA 0.808 5.855 4.350 1.162 0.000 0.288 264 T C -0.036 174.486 174.700 -0.296 0.000 1.045 264 T CA -0.626 61.292 62.100 -0.304 0.000 1.018 264 T CB 1.846 70.503 68.868 -0.351 0.000 1.151 264 T HN 1.038 nan 8.240 nan 0.000 0.529 265 R N 1.182 121.442 120.500 -0.400 0.000 2.288 265 R HA 0.672 5.710 4.340 1.162 0.000 0.326 265 R C 0.325 176.521 176.300 -0.174 0.000 0.959 265 R CA -0.880 55.054 56.100 -0.276 0.000 0.834 265 R CB 0.802 30.891 30.300 -0.352 0.000 1.157 265 R HN 0.961 nan 8.270 nan 0.000 0.470 266 A N 2.858 125.621 122.820 -0.095 0.000 2.573 266 A HA 0.017 5.034 4.320 1.162 0.000 0.229 266 A C 0.745 178.283 177.584 -0.077 0.000 1.216 266 A CA 0.651 52.648 52.037 -0.068 0.000 1.085 266 A CB -0.162 18.818 19.000 -0.032 0.000 0.956 266 A HN 0.788 nan 8.150 nan 0.000 0.465 267 V N 0.000 119.876 119.914 -0.064 0.000 2.409 267 V HA 0.000 4.817 4.120 1.162 0.000 0.244 267 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 267 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556