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 3bk9_1_H DATA FIRST_RESID 22 DATA SEQUENCE LTYGGYLRLD QLLSAQQPLS EPAHHDEMLF IIQAQTSELW LKLLAHELRA DATA SEQUENCE AIVHLQRDEV WQCRKVLARS KQVLRQLTEQ WSVLETLTPS EYMGFRDVLG DATA SEQUENCE PSSGFQSLQY RYIEFLLGNK NPQMLQVFAY DPAGQARLRE VLEAPSLYEE DATA SEQUENCE FLRYLARFGH AIPQQXXXXX WTAAHVADDT LRPVFERIYE NTDRYWREYS DATA SEQUENCE LCEDLVDVET QFQLWRFRHM RTVMRVIGFK RGTGGSSGVG FLQQALALTF DATA SEQUENCE FPELFDVRTS VG 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.900 176.870 0.050 0.000 1.165 22 L CA 0.000 54.866 54.840 0.043 0.000 0.813 22 L CB 0.000 42.103 42.059 0.074 0.000 0.961 23 T N -1.780 112.818 114.554 0.073 0.000 2.945 23 T HA 0.444 4.793 4.350 -0.002 0.000 0.286 23 T C 0.566 175.358 174.700 0.152 0.000 1.025 23 T CA 0.002 62.163 62.100 0.101 0.000 1.039 23 T CB 0.641 69.560 68.868 0.086 0.000 1.068 23 T HN 0.546 nan 8.240 nan 0.000 0.497 24 Y N 3.335 123.666 120.300 0.052 0.000 2.040 24 Y HA -0.118 4.431 4.550 -0.002 0.000 0.275 24 Y C 2.282 178.233 175.900 0.084 0.000 1.171 24 Y CA 2.706 60.853 58.100 0.078 0.000 1.123 24 Y CB -0.837 37.648 38.460 0.042 0.000 0.963 24 Y HN 0.763 nan 8.280 nan 0.000 0.493 25 G N -0.869 108.040 108.800 0.182 0.000 2.442 25 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 25 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 25 G C 1.812 176.702 174.900 -0.017 0.000 1.141 25 G CA 0.819 45.953 45.100 0.058 0.000 0.763 25 G HN 0.680 nan 8.290 nan 0.000 0.554 26 G N 0.009 108.823 108.800 0.024 0.000 2.453 26 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.215 26 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.215 26 G C 1.629 176.525 174.900 -0.008 0.000 1.201 26 G CA 1.099 46.206 45.100 0.011 0.000 0.784 26 G HN 0.398 nan 8.290 nan 0.000 0.545 27 Y N 1.279 121.520 120.300 -0.098 0.000 2.151 27 Y HA -0.049 4.500 4.550 -0.002 0.000 0.284 27 Y C 2.200 177.997 175.900 -0.171 0.000 1.166 27 Y CA 1.464 59.491 58.100 -0.122 0.000 1.163 27 Y CB -0.223 38.168 38.460 -0.115 0.000 0.974 27 Y HN 0.091 nan 8.280 nan 0.000 0.511 28 L N 0.876 121.874 121.223 -0.374 0.000 2.627 28 L HA 0.081 4.420 4.340 -0.002 0.000 0.232 28 L C 0.379 177.065 176.870 -0.307 0.000 1.150 28 L CA 0.133 54.705 54.840 -0.446 0.000 0.917 28 L CB -0.260 41.517 42.059 -0.470 0.000 1.104 28 L HN 0.074 nan 8.230 nan 0.000 0.445 29 R N 0.025 120.384 120.500 -0.235 0.000 3.405 29 R HA -0.203 4.136 4.340 -0.002 0.000 0.258 29 R C 0.918 177.147 176.300 -0.118 0.000 1.030 29 R CA 0.459 56.464 56.100 -0.158 0.000 0.691 29 R CB -2.416 27.784 30.300 -0.168 0.000 1.093 29 R HN 0.467 nan 8.270 nan 0.000 0.448 30 L N -0.577 120.587 121.223 -0.098 0.000 2.275 30 L HA -0.158 4.181 4.340 -0.002 0.000 0.215 30 L C 2.282 179.129 176.870 -0.038 0.000 1.119 30 L CA 1.668 56.471 54.840 -0.061 0.000 0.790 30 L CB -0.349 41.697 42.059 -0.023 0.000 0.919 30 L HN 0.225 nan 8.230 nan 0.000 0.443 31 D N 0.054 120.433 120.400 -0.035 0.000 2.123 31 D HA -0.274 4.365 4.640 -0.002 0.000 0.196 31 D C 2.173 178.453 176.300 -0.033 0.000 0.992 31 D CA 1.623 55.607 54.000 -0.026 0.000 0.833 31 D CB 0.121 40.908 40.800 -0.021 0.000 0.954 31 D HN 0.272 nan 8.370 nan 0.000 0.455 32 Q N -1.003 118.768 119.800 -0.048 0.000 2.061 32 Q HA -0.023 4.316 4.340 -0.002 0.000 0.195 32 Q C 2.300 178.267 176.000 -0.055 0.000 0.967 32 Q CA 0.555 56.328 55.803 -0.051 0.000 0.829 32 Q CB -0.182 28.517 28.738 -0.065 0.000 0.900 32 Q HN 0.340 nan 8.270 nan 0.000 0.450 33 L N 0.766 121.947 121.223 -0.071 0.000 2.021 33 L HA -0.201 4.139 4.340 -0.002 0.000 0.215 33 L C 1.715 178.551 176.870 -0.055 0.000 1.074 33 L CA 1.740 56.534 54.840 -0.076 0.000 0.760 33 L CB -0.221 41.779 42.059 -0.098 0.000 0.889 33 L HN 0.239 nan 8.230 nan 0.000 0.433 34 L N -1.032 120.166 121.223 -0.043 0.000 2.653 34 L HA 0.129 4.468 4.340 -0.002 0.000 0.231 34 L C 1.413 178.270 176.870 -0.022 0.000 1.153 34 L CA 0.620 55.442 54.840 -0.029 0.000 0.933 34 L CB -0.437 41.611 42.059 -0.019 0.000 1.175 34 L HN 0.414 nan 8.230 nan 0.000 0.473 35 S N -1.852 113.833 115.700 -0.024 0.000 2.559 35 S HA 0.209 4.678 4.470 -0.002 0.000 0.226 35 S C 1.470 176.060 174.600 -0.018 0.000 1.000 35 S CA 0.218 58.407 58.200 -0.018 0.000 0.948 35 S CB 0.638 63.828 63.200 -0.017 0.000 0.870 35 S HN 0.206 nan 8.310 nan 0.000 0.497 36 A N 0.582 123.387 122.820 -0.024 0.000 2.251 36 A HA 0.342 4.661 4.320 -0.002 0.000 0.209 36 A C 0.532 178.107 177.584 -0.015 0.000 1.187 36 A CA -0.036 51.989 52.037 -0.021 0.000 0.823 36 A CB -0.181 18.799 19.000 -0.032 0.000 0.846 36 A HN 0.471 nan 8.150 nan 0.000 0.486 37 Q N 1.053 120.844 119.800 -0.015 0.000 2.465 37 Q HA 0.364 4.703 4.340 -0.002 0.000 0.237 37 Q C -0.865 175.132 176.000 -0.005 0.000 1.051 37 Q CA 0.340 56.136 55.803 -0.011 0.000 0.874 37 Q CB 0.780 29.506 28.738 -0.019 0.000 1.207 37 Q HN 0.530 nan 8.270 nan 0.000 0.508 38 Q N 2.631 122.434 119.800 0.005 0.000 2.907 38 Q HA 0.330 4.670 4.340 -0.002 0.000 0.262 38 Q C -2.283 173.726 176.000 0.015 0.000 0.997 38 Q CA -1.958 53.850 55.803 0.008 0.000 0.797 38 Q CB 0.766 29.511 28.738 0.011 0.000 1.228 38 Q HN 0.347 nan 8.270 nan 0.000 0.466 39 P HA -0.063 nan 4.420 nan 0.000 0.264 39 P C 0.239 177.548 177.300 0.015 0.000 1.179 39 P CA 0.321 63.421 63.100 0.000 0.000 0.763 39 P CB 0.902 32.583 31.700 -0.032 0.000 0.806 40 L N 0.370 121.611 121.223 0.030 0.000 2.585 40 L HA 0.042 4.381 4.340 -0.002 0.000 0.226 40 L C 0.935 177.825 176.870 0.033 0.000 1.113 40 L CA 0.273 55.134 54.840 0.035 0.000 0.876 40 L CB -0.197 41.892 42.059 0.049 0.000 1.072 40 L HN 0.398 nan 8.230 nan 0.000 0.468 41 S N -0.457 115.263 115.700 0.033 0.000 2.584 41 S HA 0.389 4.858 4.470 -0.002 0.000 0.273 41 S C -0.107 174.518 174.600 0.041 0.000 1.311 41 S CA -0.593 57.637 58.200 0.049 0.000 1.034 41 S CB 2.274 65.528 63.200 0.092 0.000 0.939 41 S HN -0.003 nan 8.310 nan 0.000 0.513 42 E N 2.553 122.778 120.200 0.041 0.000 2.283 42 E HA 0.462 4.811 4.350 -0.002 0.000 0.258 42 E C -2.163 174.457 176.600 0.033 0.000 0.893 42 E CA -1.707 54.711 56.400 0.030 0.000 0.798 42 E CB 1.437 31.149 29.700 0.020 0.000 1.242 42 E HN 0.740 nan 8.360 nan 0.000 0.414 43 P HA 0.410 nan 4.420 nan 0.000 0.275 43 P C -0.761 176.559 177.300 0.034 0.000 1.266 43 P CA -0.658 62.456 63.100 0.024 0.000 0.793 43 P CB 0.575 32.283 31.700 0.013 0.000 1.074 44 A N 0.526 123.358 122.820 0.020 0.000 2.409 44 A HA 0.125 4.444 4.320 -0.002 0.000 0.267 44 A C 0.081 177.674 177.584 0.016 0.000 1.127 44 A CA -0.149 51.900 52.037 0.019 0.000 0.795 44 A CB -0.803 18.198 19.000 0.001 0.000 1.061 44 A HN 0.720 nan 8.150 nan 0.000 0.502 45 H N 1.105 120.148 119.070 -0.047 0.000 2.742 45 H HA 0.211 4.766 4.556 -0.002 0.000 0.302 45 H C 1.222 176.495 175.328 -0.091 0.000 1.069 45 H CA 0.473 56.493 56.048 -0.047 0.000 1.446 45 H CB 0.465 30.188 29.762 -0.064 0.000 1.462 45 H HN 0.927 nan 8.280 nan 0.000 0.499 46 H N 3.039 121.983 119.070 -0.209 0.000 2.394 46 H HA -0.176 4.379 4.556 -0.001 0.000 0.297 46 H C 0.908 176.246 175.328 0.015 0.000 1.113 46 H CA 2.536 58.537 56.048 -0.079 0.000 1.277 46 H CB 0.387 30.092 29.762 -0.095 0.000 1.370 46 H HN 0.759 nan 8.280 nan 0.000 0.506 47 D N -0.492 119.992 120.400 0.140 0.000 2.333 47 D HA -0.083 4.556 4.640 -0.002 0.000 0.208 47 D C 1.849 177.917 176.300 -0.386 0.000 0.984 47 D CA 0.464 54.477 54.000 0.022 0.000 0.873 47 D CB -0.072 40.957 40.800 0.380 0.000 0.935 47 D HN 0.607 nan 8.370 nan 0.000 0.521 48 E N 0.565 120.250 120.200 -0.859 0.000 2.130 48 E HA -0.235 4.114 4.350 -0.002 0.000 0.196 48 E C 1.955 178.412 176.600 -0.239 0.000 0.998 48 E CA 0.960 56.792 56.400 -0.946 0.000 0.806 48 E CB 0.048 29.319 29.700 -0.715 0.000 0.738 48 E HN 0.003 nan 8.360 nan 0.000 0.459 49 M N 0.487 119.969 119.600 -0.197 0.000 2.086 49 M HA -0.118 4.361 4.480 -0.002 0.000 0.261 49 M C 2.068 178.343 176.300 -0.042 0.000 1.067 49 M CA 1.189 56.426 55.300 -0.104 0.000 1.116 49 M CB -0.509 32.004 32.600 -0.144 0.000 1.348 49 M HN 0.319 nan 8.290 nan 0.000 0.407 50 L N -0.200 120.999 121.223 -0.041 0.000 2.021 50 L HA -0.216 4.123 4.340 -0.002 0.000 0.215 50 L C 2.104 179.033 176.870 0.099 0.000 1.074 50 L CA 2.131 56.988 54.840 0.028 0.000 0.760 50 L CB -1.459 40.641 42.059 0.068 0.000 0.889 50 L HN 0.406 nan 8.230 nan 0.000 0.433 51 F N -0.134 119.812 119.950 -0.006 0.000 2.171 51 F HA -0.170 4.357 4.527 -0.001 0.000 0.300 51 F C 2.177 178.003 175.800 0.043 0.000 1.090 51 F CA 1.853 59.898 58.000 0.075 0.000 1.293 51 F CB -0.216 38.910 39.000 0.211 0.000 1.013 51 F HN 0.124 nan 8.300 nan 0.000 0.486 52 I N -0.377 120.243 120.570 0.083 0.000 2.202 52 I HA -0.299 3.871 4.170 -0.002 0.000 0.242 52 I C 2.192 178.268 176.117 -0.069 0.000 1.091 52 I CA 0.687 61.979 61.300 -0.012 0.000 1.368 52 I CB -0.414 37.602 38.000 0.026 0.000 1.058 52 I HN 0.060 nan 8.210 nan 0.000 0.410 53 I N 0.442 120.982 120.570 -0.050 0.000 2.315 53 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 53 I C 2.563 178.631 176.117 -0.081 0.000 1.117 53 I CA 1.486 62.751 61.300 -0.058 0.000 1.404 53 I CB -1.260 36.716 38.000 -0.039 0.000 1.071 53 I HN 0.327 nan 8.210 nan 0.000 0.419 54 Q N 1.420 121.157 119.800 -0.106 0.000 2.030 54 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 54 Q C 2.344 178.238 176.000 -0.177 0.000 0.986 54 Q CA 2.593 58.301 55.803 -0.158 0.000 0.843 54 Q CB -0.268 28.355 28.738 -0.191 0.000 0.904 54 Q HN 0.459 nan 8.270 nan 0.000 0.420 55 A N 0.020 122.718 122.820 -0.203 0.000 1.908 55 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 55 A C 2.030 179.563 177.584 -0.085 0.000 1.181 55 A CA 1.815 53.760 52.037 -0.152 0.000 0.627 55 A CB -0.614 18.256 19.000 -0.215 0.000 0.818 55 A HN 0.572 nan 8.150 nan 0.000 0.445 56 Q N -0.914 118.833 119.800 -0.088 0.000 2.083 56 Q HA -0.112 4.227 4.340 -0.002 0.000 0.198 56 Q C 2.364 178.311 176.000 -0.088 0.000 0.969 56 Q CA 1.894 57.651 55.803 -0.076 0.000 0.838 56 Q CB -0.332 28.362 28.738 -0.074 0.000 0.900 56 Q HN 0.894 nan 8.270 nan 0.000 0.436 57 T N -1.841 112.664 114.554 -0.081 0.000 2.867 57 T HA -0.042 4.307 4.350 -0.002 0.000 0.268 57 T C 2.080 176.779 174.700 -0.001 0.000 1.057 57 T CA 1.284 63.330 62.100 -0.090 0.000 1.136 57 T CB -0.170 68.684 68.868 -0.022 0.000 0.874 57 T HN -0.010 nan 8.240 nan 0.000 0.466 58 S N 1.356 117.082 115.700 0.043 0.000 2.356 58 S HA -0.101 4.368 4.470 -0.002 0.000 0.223 58 S C 2.177 176.822 174.600 0.076 0.000 1.032 58 S CA 1.069 59.337 58.200 0.114 0.000 1.005 58 S CB -0.356 62.889 63.200 0.074 0.000 0.867 58 S HN 0.516 nan 8.310 nan 0.000 0.449 59 E N 1.228 121.431 120.200 0.005 0.000 2.118 59 E HA -0.117 4.232 4.350 -0.002 0.000 0.195 59 E C 2.116 178.676 176.600 -0.066 0.000 0.992 59 E CA 0.783 57.170 56.400 -0.022 0.000 0.804 59 E CB -0.469 29.209 29.700 -0.035 0.000 0.741 59 E HN 0.481 nan 8.360 nan 0.000 0.458 60 L N -1.080 120.062 121.223 -0.136 0.000 2.046 60 L HA -0.157 4.183 4.340 -0.002 0.000 0.208 60 L C 2.470 179.211 176.870 -0.215 0.000 1.077 60 L CA 1.332 56.024 54.840 -0.246 0.000 0.747 60 L CB -0.555 41.273 42.059 -0.385 0.000 0.896 60 L HN 0.200 nan 8.230 nan 0.000 0.432 61 W N 0.027 121.292 121.300 -0.060 0.000 2.388 61 W HA -0.124 4.534 4.660 -0.002 0.000 0.294 61 W C 2.397 178.880 176.519 -0.060 0.000 1.212 61 W CA 0.149 57.463 57.345 -0.051 0.000 1.271 61 W CB -0.256 29.181 29.460 -0.039 0.000 1.126 61 W HN 0.029 nan 8.180 nan 0.000 0.535 62 L N 0.579 121.885 121.223 0.139 0.000 2.079 62 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 62 L C 2.474 179.335 176.870 -0.015 0.000 1.081 62 L CA 1.600 56.464 54.840 0.040 0.000 0.752 62 L CB -0.817 41.250 42.059 0.013 0.000 0.896 62 L HN -0.019 nan 8.230 nan 0.000 0.433 63 K N 0.351 120.719 120.400 -0.054 0.000 2.025 63 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 63 K C 2.165 178.728 176.600 -0.062 0.000 1.049 63 K CA 1.293 57.516 56.287 -0.107 0.000 0.933 63 K CB -0.189 32.224 32.500 -0.145 0.000 0.714 63 K HN 0.055 nan 8.250 nan 0.000 0.438 64 L N 1.435 122.645 121.223 -0.021 0.000 2.012 64 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 64 L C 2.118 179.056 176.870 0.114 0.000 1.073 64 L CA 1.503 56.376 54.840 0.055 0.000 0.748 64 L CB -0.867 41.266 42.059 0.123 0.000 0.891 64 L HN 0.334 nan 8.230 nan 0.000 0.431 65 L N 0.085 121.374 121.223 0.110 0.000 1.997 65 L HA -0.233 4.106 4.340 -0.002 0.000 0.216 65 L C 2.512 179.410 176.870 0.046 0.000 1.074 65 L CA 2.414 57.299 54.840 0.076 0.000 0.763 65 L CB -1.200 40.892 42.059 0.054 0.000 0.890 65 L HN 0.359 nan 8.230 nan 0.000 0.434 66 A N -2.071 120.753 122.820 0.007 0.000 2.015 66 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 66 A C 2.225 179.819 177.584 0.017 0.000 1.163 66 A CA 1.599 53.629 52.037 -0.011 0.000 0.646 66 A CB -0.992 17.884 19.000 -0.207 0.000 0.806 66 A HN 0.761 nan 8.150 nan 0.000 0.448 67 H N -0.531 118.493 119.070 -0.078 0.000 2.423 67 H HA -0.030 4.526 4.556 -0.001 0.000 0.297 67 H C 1.850 177.162 175.328 -0.027 0.000 1.075 67 H CA 1.674 57.686 56.048 -0.061 0.000 1.342 67 H CB 0.189 29.912 29.762 -0.065 0.000 1.395 67 H HN 0.360 nan 8.280 nan 0.000 0.530 68 E N 0.459 120.688 120.200 0.048 0.000 2.051 68 E HA -0.074 4.275 4.350 -0.002 0.000 0.189 68 E C 2.540 179.121 176.600 -0.033 0.000 0.979 68 E CA 0.643 57.043 56.400 0.000 0.000 0.803 68 E CB -0.230 29.506 29.700 0.061 0.000 0.761 68 E HN 0.498 nan 8.360 nan 0.000 0.451 69 L N 0.627 121.843 121.223 -0.011 0.000 1.970 69 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 69 L C 2.714 179.559 176.870 -0.041 0.000 1.071 69 L CA 1.333 56.158 54.840 -0.024 0.000 0.751 69 L CB -0.556 41.498 42.059 -0.010 0.000 0.889 69 L HN 0.070 nan 8.230 nan 0.000 0.432 70 R N -0.077 120.407 120.500 -0.027 0.000 2.189 70 R HA -0.300 4.039 4.340 -0.002 0.000 0.252 70 R C 2.278 178.507 176.300 -0.119 0.000 1.134 70 R CA 1.992 58.059 56.100 -0.055 0.000 0.954 70 R CB -0.739 29.534 30.300 -0.045 0.000 0.890 70 R HN 0.473 nan 8.270 nan 0.000 0.443 71 A N 0.462 123.184 122.820 -0.163 0.000 1.972 71 A HA -0.064 4.255 4.320 -0.002 0.000 0.219 71 A C 2.271 179.801 177.584 -0.089 0.000 1.169 71 A CA 1.613 53.533 52.037 -0.195 0.000 0.635 71 A CB -0.418 18.470 19.000 -0.188 0.000 0.810 71 A HN 0.469 nan 8.150 nan 0.000 0.446 72 A N -0.337 122.466 122.820 -0.028 0.000 2.014 72 A HA 0.069 4.388 4.320 -0.002 0.000 0.218 72 A C 2.042 179.599 177.584 -0.045 0.000 1.163 72 A CA 1.143 53.182 52.037 0.003 0.000 0.652 72 A CB -0.461 18.507 19.000 -0.053 0.000 0.808 72 A HN 0.478 nan 8.150 nan 0.000 0.449 73 I N -0.690 119.835 120.570 -0.075 0.000 2.202 73 I HA -0.207 3.962 4.170 -0.002 0.000 0.242 73 I C 2.374 178.441 176.117 -0.083 0.000 1.091 73 I CA 1.049 62.302 61.300 -0.078 0.000 1.368 73 I CB -0.293 37.658 38.000 -0.082 0.000 1.058 73 I HN 0.146 nan 8.210 nan 0.000 0.410 74 V N 0.618 120.452 119.914 -0.133 0.000 2.282 74 V HA -0.347 3.772 4.120 -0.002 0.000 0.249 74 V C 2.510 178.503 176.094 -0.168 0.000 1.057 74 V CA 1.984 64.178 62.300 -0.178 0.000 1.032 74 V CB -0.940 30.720 31.823 -0.271 0.000 0.645 74 V HN 0.441 nan 8.190 nan 0.000 0.447 75 H N -1.030 117.970 119.070 -0.117 0.000 2.387 75 H HA -0.071 4.484 4.556 -0.002 0.000 0.299 75 H C 2.298 177.557 175.328 -0.114 0.000 1.090 75 H CA 1.603 57.566 56.048 -0.141 0.000 1.332 75 H CB -0.090 29.549 29.762 -0.206 0.000 1.386 75 H HN 0.310 nan 8.280 nan 0.000 0.516 76 L N 0.639 121.863 121.223 0.002 0.000 2.179 76 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 76 L C 2.346 179.262 176.870 0.077 0.000 1.096 76 L CA 0.803 55.618 54.840 -0.042 0.000 0.779 76 L CB -0.109 41.903 42.059 -0.078 0.000 0.922 76 L HN 0.270 nan 8.230 nan 0.000 0.443 77 Q N -0.284 119.546 119.800 0.050 0.000 2.030 77 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 77 Q C 1.912 177.969 176.000 0.095 0.000 0.986 77 Q CA 1.634 57.477 55.803 0.067 0.000 0.843 77 Q CB -0.084 28.662 28.738 0.012 0.000 0.904 77 Q HN 0.416 nan 8.270 nan 0.000 0.420 78 R N 0.747 121.286 120.500 0.065 0.000 2.339 78 R HA -0.069 4.271 4.340 -0.002 0.000 0.199 78 R C -0.360 176.025 176.300 0.142 0.000 1.018 78 R CA 0.522 56.669 56.100 0.078 0.000 1.036 78 R CB 0.013 30.335 30.300 0.037 0.000 0.899 78 R HN 0.274 nan 8.270 nan 0.000 0.473 79 D N 0.638 121.168 120.400 0.217 0.000 3.012 79 D HA -0.161 4.478 4.640 -0.002 0.000 0.222 79 D C -0.745 175.672 176.300 0.195 0.000 1.167 79 D CA 1.126 55.342 54.000 0.361 0.000 0.854 79 D CB -1.093 40.022 40.800 0.524 0.000 1.107 79 D HN 0.433 nan 8.370 nan 0.000 0.421 80 E N 0.185 120.418 120.200 0.055 0.000 1.998 80 E HA 0.258 4.607 4.350 -0.002 0.000 0.257 80 E C 1.332 177.816 176.600 -0.193 0.000 1.038 80 E CA -0.370 56.000 56.400 -0.050 0.000 0.869 80 E CB 1.021 30.695 29.700 -0.043 0.000 1.135 80 E HN -0.046 nan 8.360 nan 0.000 0.430 81 V N 3.938 123.762 119.914 -0.149 0.000 2.488 81 V HA -0.170 3.950 4.120 -0.002 0.000 0.246 81 V C 1.857 177.864 176.094 -0.146 0.000 1.046 81 V CA 1.297 63.469 62.300 -0.214 0.000 1.053 81 V CB -0.463 31.218 31.823 -0.236 0.000 0.679 81 V HN 0.811 nan 8.190 nan 0.000 0.458 82 W N 0.554 121.781 121.300 -0.121 0.000 2.418 82 W HA -0.129 4.530 4.660 -0.002 0.000 0.292 82 W C 1.832 178.263 176.519 -0.148 0.000 1.213 82 W CA 0.847 58.141 57.345 -0.085 0.000 1.283 82 W CB -0.824 28.630 29.460 -0.010 0.000 1.119 82 W HN 0.249 nan 8.180 nan 0.000 0.542 83 Q N 0.986 120.203 119.800 -0.973 0.000 2.020 83 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 83 Q C 2.633 178.160 176.000 -0.788 0.000 0.982 83 Q CA 2.830 57.914 55.803 -1.198 0.000 0.838 83 Q CB -0.994 26.748 28.738 -1.659 0.000 0.899 83 Q HN 0.296 nan 8.270 nan 0.000 0.423 84 C N 1.061 120.014 119.300 -0.577 0.000 2.349 84 C HA -0.265 4.194 4.460 -0.002 0.000 0.274 84 C C 2.546 177.402 174.990 -0.223 0.000 1.178 84 C CA 1.505 60.343 59.018 -0.299 0.000 1.769 84 C CB -0.746 26.841 27.740 -0.254 0.000 2.047 84 C HN 0.485 nan 8.230 nan 0.000 0.448 85 R N 0.257 120.645 120.500 -0.188 0.000 2.096 85 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 85 R C 2.455 178.714 176.300 -0.069 0.000 1.127 85 R CA 1.419 57.452 56.100 -0.113 0.000 0.968 85 R CB -0.526 29.739 30.300 -0.059 0.000 0.861 85 R HN 0.612 nan 8.270 nan 0.000 0.440 86 K N 1.036 121.401 120.400 -0.059 0.000 2.063 86 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 86 K C 2.019 178.589 176.600 -0.051 0.000 1.048 86 K CA 1.453 57.728 56.287 -0.019 0.000 0.928 86 K CB 0.031 32.545 32.500 0.024 0.000 0.713 86 K HN 0.005 nan 8.250 nan 0.000 0.442 87 V N 1.781 121.632 119.914 -0.104 0.000 2.343 87 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 87 V C 2.325 178.392 176.094 -0.045 0.000 1.051 87 V CA 1.528 63.794 62.300 -0.058 0.000 1.036 87 V CB -0.370 31.431 31.823 -0.037 0.000 0.654 87 V HN 0.332 nan 8.190 nan 0.000 0.451 88 L N -0.020 121.159 121.223 -0.073 0.000 2.046 88 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 88 L C 2.778 179.622 176.870 -0.043 0.000 1.077 88 L CA 1.528 56.325 54.840 -0.071 0.000 0.747 88 L CB -0.822 41.168 42.059 -0.115 0.000 0.896 88 L HN 0.383 nan 8.230 nan 0.000 0.432 89 A N 0.203 123.001 122.820 -0.036 0.000 1.873 89 A HA -0.296 4.024 4.320 -0.002 0.000 0.218 89 A C 2.407 179.987 177.584 -0.007 0.000 1.193 89 A CA 2.108 54.135 52.037 -0.017 0.000 0.629 89 A CB -0.669 18.328 19.000 -0.005 0.000 0.826 89 A HN 0.353 nan 8.150 nan 0.000 0.447 90 R N -0.187 120.314 120.500 0.002 0.000 2.083 90 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 90 R C 2.402 178.708 176.300 0.011 0.000 1.137 90 R CA 1.972 58.082 56.100 0.017 0.000 0.951 90 R CB -0.333 29.990 30.300 0.039 0.000 0.851 90 R HN 0.541 nan 8.270 nan 0.000 0.434 91 S N 0.639 116.344 115.700 0.008 0.000 2.359 91 S HA -0.153 4.316 4.470 -0.002 0.000 0.224 91 S C 1.735 176.334 174.600 -0.001 0.000 1.035 91 S CA 1.472 59.678 58.200 0.010 0.000 1.018 91 S CB -0.201 63.001 63.200 0.003 0.000 0.876 91 S HN 0.364 nan 8.310 nan 0.000 0.448 92 K N 0.581 120.979 120.400 -0.004 0.000 2.103 92 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 92 K C 2.467 179.052 176.600 -0.025 0.000 1.048 92 K CA 1.095 57.383 56.287 0.001 0.000 0.930 92 K CB -0.082 32.418 32.500 0.001 0.000 0.716 92 K HN 0.166 nan 8.250 nan 0.000 0.444 93 Q N 0.136 119.909 119.800 -0.045 0.000 2.079 93 Q HA -0.096 4.243 4.340 -0.002 0.000 0.200 93 Q C 2.192 178.072 176.000 -0.200 0.000 0.974 93 Q CA 1.034 56.783 55.803 -0.091 0.000 0.840 93 Q CB -0.309 28.391 28.738 -0.064 0.000 0.898 93 Q HN 0.131 nan 8.270 nan 0.000 0.430 94 V N 1.058 120.864 119.914 -0.181 0.000 2.261 94 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 94 V C 2.472 178.411 176.094 -0.258 0.000 1.047 94 V CA 1.491 63.614 62.300 -0.296 0.000 1.015 94 V CB -0.735 31.061 31.823 -0.045 0.000 0.642 94 V HN 0.259 nan 8.190 nan 0.000 0.446 95 L N -0.296 120.866 121.223 -0.102 0.000 2.013 95 L HA -0.257 4.082 4.340 -0.002 0.000 0.212 95 L C 2.769 179.621 176.870 -0.031 0.000 1.073 95 L CA 2.182 56.998 54.840 -0.040 0.000 0.753 95 L CB -0.630 41.452 42.059 0.038 0.000 0.890 95 L HN 0.293 nan 8.230 nan 0.000 0.432 96 R N -0.447 120.020 120.500 -0.054 0.000 2.117 96 R HA -0.226 4.114 4.340 -0.002 0.000 0.243 96 R C 2.374 178.616 176.300 -0.096 0.000 1.143 96 R CA 1.507 57.582 56.100 -0.042 0.000 0.968 96 R CB -0.012 30.263 30.300 -0.041 0.000 0.863 96 R HN 0.369 nan 8.270 nan 0.000 0.444 97 Q N 0.510 120.152 119.800 -0.263 0.000 2.046 97 Q HA -0.108 4.231 4.340 -0.002 0.000 0.200 97 Q C 2.324 178.179 176.000 -0.241 0.000 0.975 97 Q CA 1.247 56.823 55.803 -0.378 0.000 0.836 97 Q CB -0.337 27.849 28.738 -0.920 0.000 0.896 97 Q HN 0.427 nan 8.270 nan 0.000 0.428 98 L N 0.449 121.562 121.223 -0.183 0.000 2.089 98 L HA -0.246 4.093 4.340 -0.002 0.000 0.213 98 L C 2.265 179.339 176.870 0.339 0.000 1.079 98 L CA 1.651 56.553 54.840 0.105 0.000 0.758 98 L CB -0.783 41.342 42.059 0.110 0.000 0.891 98 L HN 0.248 nan 8.230 nan 0.000 0.433 99 T N -1.697 113.049 114.554 0.319 0.000 2.851 99 T HA -0.088 4.261 4.350 -0.002 0.000 0.262 99 T C 1.794 176.648 174.700 0.256 0.000 1.043 99 T CA 0.654 62.983 62.100 0.382 0.000 1.140 99 T CB -0.044 68.984 68.868 0.267 0.000 0.872 99 T HN 0.239 nan 8.240 nan 0.000 0.446 100 E N 1.828 122.088 120.200 0.099 0.000 2.085 100 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 100 E C 2.384 179.001 176.600 0.029 0.000 0.994 100 E CA 1.150 57.584 56.400 0.057 0.000 0.801 100 E CB -0.366 29.335 29.700 0.002 0.000 0.743 100 E HN 0.761 nan 8.360 nan 0.000 0.453 101 Q N -0.434 119.324 119.800 -0.069 0.000 2.437 101 Q HA -0.148 4.191 4.340 -0.002 0.000 0.210 101 Q C 1.702 177.553 176.000 -0.248 0.000 0.972 101 Q CA 0.845 56.557 55.803 -0.152 0.000 0.903 101 Q CB -0.557 28.083 28.738 -0.164 0.000 0.967 101 Q HN 0.267 nan 8.270 nan 0.000 0.486 102 W N 1.442 122.736 121.300 -0.010 0.000 2.325 102 W HA -0.158 4.501 4.660 -0.002 0.000 0.299 102 W C 2.512 179.006 176.519 -0.040 0.000 1.215 102 W CA 1.321 58.632 57.345 -0.056 0.000 1.244 102 W CB -0.250 29.137 29.460 -0.122 0.000 1.140 102 W HN 0.133 nan 8.180 nan 0.000 0.523 103 S N 0.223 116.020 115.700 0.162 0.000 2.420 103 S HA -0.200 4.269 4.470 -0.002 0.000 0.237 103 S C 1.734 176.375 174.600 0.069 0.000 1.023 103 S CA 1.472 59.732 58.200 0.100 0.000 0.991 103 S CB -0.584 62.659 63.200 0.071 0.000 0.792 103 S HN 0.112 nan 8.310 nan 0.000 0.488 104 V N 0.845 120.786 119.914 0.044 0.000 2.346 104 V HA 0.002 4.122 4.120 -0.002 0.000 0.244 104 V C 2.021 178.146 176.094 0.051 0.000 1.037 104 V CA 1.175 63.494 62.300 0.033 0.000 1.029 104 V CB -0.469 31.356 31.823 0.004 0.000 0.663 104 V HN 0.393 nan 8.190 nan 0.000 0.454 105 L N 0.098 121.357 121.223 0.060 0.000 2.478 105 L HA 0.052 4.391 4.340 -0.002 0.000 0.223 105 L C 2.109 179.039 176.870 0.101 0.000 1.140 105 L CA 1.490 56.387 54.840 0.094 0.000 0.842 105 L CB -0.683 41.438 42.059 0.103 0.000 0.953 105 L HN 0.333 nan 8.230 nan 0.000 0.452 106 E N -0.946 119.311 120.200 0.095 0.000 2.409 106 E HA -0.135 4.214 4.350 -0.002 0.000 0.198 106 E C 1.468 178.092 176.600 0.040 0.000 1.024 106 E CA 1.195 57.626 56.400 0.052 0.000 0.861 106 E CB -0.047 29.682 29.700 0.048 0.000 0.788 106 E HN 0.669 nan 8.360 nan 0.000 0.521 107 T N -0.841 113.747 114.554 0.056 0.000 3.148 107 T HA 0.053 4.402 4.350 -0.002 0.000 0.253 107 T C 0.534 175.279 174.700 0.076 0.000 1.134 107 T CA -0.216 61.920 62.100 0.060 0.000 1.051 107 T CB -0.086 68.821 68.868 0.065 0.000 0.959 107 T HN -0.101 nan 8.240 nan 0.000 0.525 108 L N 3.857 125.123 121.223 0.072 0.000 2.260 108 L HA 0.493 4.832 4.340 -0.002 0.000 0.289 108 L C 0.334 177.225 176.870 0.035 0.000 1.057 108 L CA -0.093 54.796 54.840 0.081 0.000 0.811 108 L CB 0.897 43.006 42.059 0.083 0.000 1.184 108 L HN 0.370 nan 8.230 nan 0.000 0.429 109 T N 2.683 117.276 114.554 0.064 0.000 2.927 109 T HA 0.535 4.884 4.350 -0.002 0.000 0.281 109 T C -1.838 172.886 174.700 0.041 0.000 0.998 109 T CA -1.644 60.478 62.100 0.038 0.000 1.019 109 T CB 1.363 70.261 68.868 0.049 0.000 1.061 109 T HN 0.519 nan 8.240 nan 0.000 0.518 110 P HA -0.052 nan 4.420 nan 0.000 0.218 110 P C 1.416 178.734 177.300 0.029 0.000 1.149 110 P CA 0.866 63.983 63.100 0.029 0.000 0.817 110 P CB -0.148 31.551 31.700 -0.001 0.000 0.785 111 S N 0.080 115.802 115.700 0.037 0.000 2.481 111 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 111 S C 1.763 176.414 174.600 0.086 0.000 0.996 111 S CA 0.813 59.039 58.200 0.043 0.000 0.942 111 S CB -0.610 62.618 63.200 0.047 0.000 0.768 111 S HN 0.346 nan 8.310 nan 0.000 0.520 112 E N 0.177 120.452 120.200 0.126 0.000 2.140 112 E HA 0.031 4.380 4.350 -0.002 0.000 0.191 112 E C 1.584 178.233 176.600 0.082 0.000 0.973 112 E CA 0.429 56.975 56.400 0.243 0.000 0.829 112 E CB -0.212 29.678 29.700 0.315 0.000 0.781 112 E HN 0.647 nan 8.360 nan 0.000 0.466 113 Y N 0.637 120.800 120.300 -0.229 0.000 2.242 113 Y HA -0.185 4.364 4.550 -0.002 0.000 0.291 113 Y C 2.130 177.571 175.900 -0.765 0.000 1.137 113 Y CA 0.620 58.317 58.100 -0.672 0.000 1.181 113 Y CB 0.239 38.418 38.460 -0.469 0.000 0.989 113 Y HN 0.004 nan 8.280 nan 0.000 0.527 114 M N -0.320 119.038 119.600 -0.403 0.000 2.460 114 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 114 M C 2.107 178.206 176.300 -0.336 0.000 1.071 114 M CA 1.148 56.212 55.300 -0.393 0.000 1.096 114 M CB -1.469 31.019 32.600 -0.186 0.000 1.408 114 M HN 0.410 nan 8.290 nan 0.000 0.463 115 G N -1.044 107.593 108.800 -0.271 0.000 2.744 115 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.211 115 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.211 115 G C 0.935 175.776 174.900 -0.099 0.000 1.143 115 G CA 0.185 45.228 45.100 -0.095 0.000 0.788 115 G HN 0.588 nan 8.290 nan 0.000 0.534 116 F N -2.794 116.875 119.950 -0.469 0.000 2.974 116 F HA 0.473 4.999 4.527 -0.002 0.000 0.357 116 F C 1.613 177.152 175.800 -0.434 0.000 1.114 116 F CA -0.652 57.121 58.000 -0.379 0.000 1.099 116 F CB 0.224 39.007 39.000 -0.363 0.000 1.205 116 F HN -0.046 nan 8.300 nan 0.000 0.535 117 R N 2.348 122.258 120.500 -0.982 0.000 2.120 117 R HA -0.165 4.174 4.340 -0.002 0.000 0.234 117 R C 1.730 177.769 176.300 -0.435 0.000 1.123 117 R CA 2.260 57.767 56.100 -0.989 0.000 0.975 117 R CB -0.693 28.776 30.300 -1.386 0.000 0.866 117 R HN 0.608 nan 8.270 nan 0.000 0.446 118 D N 0.379 120.583 120.400 -0.326 0.000 2.218 118 D HA -0.195 4.444 4.640 -0.002 0.000 0.194 118 D C 1.597 177.841 176.300 -0.093 0.000 1.007 118 D CA 1.817 55.715 54.000 -0.168 0.000 0.879 118 D CB -0.456 40.267 40.800 -0.128 0.000 0.918 118 D HN 0.368 nan 8.370 nan 0.000 0.449 119 V N -1.670 118.209 119.914 -0.059 0.000 3.306 119 V HA 0.061 4.180 4.120 -0.002 0.000 0.264 119 V C 2.383 178.492 176.094 0.025 0.000 1.149 119 V CA 0.340 62.641 62.300 0.003 0.000 1.143 119 V CB -0.718 31.132 31.823 0.045 0.000 0.767 119 V HN 0.093 nan 8.190 nan 0.000 0.476 120 L N 1.048 122.280 121.223 0.014 0.000 2.313 120 L HA 0.346 4.685 4.340 -0.002 0.000 0.214 120 L C 2.266 179.154 176.870 0.031 0.000 1.119 120 L CA 0.916 55.795 54.840 0.064 0.000 0.809 120 L CB -1.040 41.078 42.059 0.098 0.000 0.933 120 L HN 0.589 nan 8.230 nan 0.000 0.449 121 G N 1.479 110.274 108.800 -0.008 0.000 2.698 121 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.337 121 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.337 121 G C -1.351 173.541 174.900 -0.014 0.000 1.286 121 G CA 0.621 45.709 45.100 -0.020 0.000 1.000 121 G HN 0.310 nan 8.290 nan 0.000 0.547 122 P HA 0.208 nan 4.420 nan 0.000 0.255 122 P C 0.595 177.897 177.300 0.005 0.000 1.248 122 P CA 0.825 63.913 63.100 -0.021 0.000 0.807 122 P CB -0.180 31.495 31.700 -0.042 0.000 1.150 123 S N -0.317 115.402 115.700 0.032 0.000 2.560 123 S HA 0.349 4.818 4.470 -0.002 0.000 0.284 123 S C 0.306 174.972 174.600 0.110 0.000 1.327 123 S CA -0.231 58.008 58.200 0.064 0.000 1.055 123 S CB 0.387 63.639 63.200 0.087 0.000 0.868 123 S HN 0.138 nan 8.310 nan 0.000 0.506 124 S N 0.644 116.422 115.700 0.131 0.000 2.543 124 S HA 0.567 5.037 4.470 -0.002 0.000 0.273 124 S C 1.143 175.865 174.600 0.204 0.000 1.152 124 S CA -0.252 58.055 58.200 0.179 0.000 0.910 124 S CB 0.919 64.224 63.200 0.174 0.000 1.105 124 S HN 1.023 nan 8.310 nan 0.000 0.465 125 G N 2.404 111.320 108.800 0.192 0.000 2.562 125 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.223 125 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.223 125 G C 1.033 176.029 174.900 0.160 0.000 1.102 125 G CA 1.164 46.349 45.100 0.142 0.000 0.742 125 G HN 0.771 nan 8.290 nan 0.000 0.587 126 F N 0.789 120.792 119.950 0.088 0.000 2.411 126 F HA -0.050 4.476 4.527 -0.001 0.000 0.299 126 F C 2.289 178.173 175.800 0.140 0.000 1.077 126 F CA 1.275 59.358 58.000 0.137 0.000 1.439 126 F CB 0.245 39.332 39.000 0.144 0.000 1.085 126 F HN 0.231 nan 8.300 nan 0.000 0.564 127 Q N -0.550 119.373 119.800 0.204 0.000 2.189 127 Q HA 0.137 4.476 4.340 -0.002 0.000 0.221 127 Q C 0.194 176.465 176.000 0.452 0.000 0.848 127 Q CA -0.236 55.669 55.803 0.170 0.000 1.007 127 Q CB 0.759 29.565 28.738 0.113 0.000 1.116 127 Q HN 0.109 nan 8.270 nan 0.000 0.481 128 S N 0.694 116.610 115.700 0.360 0.000 2.416 128 S HA 0.138 4.607 4.470 -0.002 0.000 0.287 128 S C 1.033 175.760 174.600 0.211 0.000 1.139 128 S CA -0.459 57.906 58.200 0.274 0.000 1.058 128 S CB 0.380 63.684 63.200 0.173 0.000 0.967 128 S HN 0.432 nan 8.310 nan 0.000 0.495 129 L N 5.173 126.398 121.223 0.002 0.000 2.012 129 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 129 L C 2.356 179.100 176.870 -0.211 0.000 1.073 129 L CA 2.017 56.583 54.840 -0.457 0.000 0.748 129 L CB -1.043 40.780 42.059 -0.394 0.000 0.891 129 L HN 0.817 nan 8.230 nan 0.000 0.431 130 Q N -1.592 118.161 119.800 -0.079 0.000 2.084 130 Q HA -0.276 4.063 4.340 -0.002 0.000 0.202 130 Q C 2.059 178.066 176.000 0.012 0.000 0.978 130 Q CA 1.922 57.691 55.803 -0.055 0.000 0.844 130 Q CB -0.436 28.270 28.738 -0.053 0.000 0.898 130 Q HN 0.554 nan 8.270 nan 0.000 0.426 131 Y N 1.439 121.697 120.300 -0.070 0.000 2.200 131 Y HA -0.214 4.335 4.550 -0.001 0.000 0.290 131 Y C 2.474 178.332 175.900 -0.071 0.000 1.137 131 Y CA 1.531 59.591 58.100 -0.066 0.000 1.163 131 Y CB 0.044 38.466 38.460 -0.063 0.000 0.988 131 Y HN -0.094 nan 8.280 nan 0.000 0.518 132 R N -0.277 120.209 120.500 -0.024 0.000 2.092 132 R HA -0.188 4.151 4.340 -0.002 0.000 0.231 132 R C 2.115 178.088 176.300 -0.545 0.000 1.119 132 R CA 1.856 57.767 56.100 -0.314 0.000 0.970 132 R CB -1.464 28.632 30.300 -0.339 0.000 0.864 132 R HN 0.610 nan 8.270 nan 0.000 0.440 133 Y N 0.207 120.238 120.300 -0.448 0.000 2.070 133 Y HA -0.251 4.298 4.550 -0.002 0.000 0.280 133 Y C 1.898 177.656 175.900 -0.238 0.000 1.148 133 Y CA 2.262 60.169 58.100 -0.323 0.000 1.125 133 Y CB -0.299 38.027 38.460 -0.224 0.000 0.975 133 Y HN 0.015 nan 8.280 nan 0.000 0.492 134 I N 0.470 121.072 120.570 0.054 0.000 2.087 134 I HA -0.387 3.782 4.170 -0.002 0.000 0.240 134 I C 2.467 178.411 176.117 -0.287 0.000 1.054 134 I CA 1.823 63.062 61.300 -0.100 0.000 1.311 134 I CB -0.619 37.319 38.000 -0.103 0.000 1.024 134 I HN 0.311 nan 8.210 nan 0.000 0.402 135 E N 0.348 120.336 120.200 -0.353 0.000 2.086 135 E HA -0.257 4.092 4.350 -0.002 0.000 0.205 135 E C 2.243 178.871 176.600 0.047 0.000 1.027 135 E CA 1.808 58.096 56.400 -0.186 0.000 0.830 135 E CB -0.416 29.240 29.700 -0.073 0.000 0.751 135 E HN 0.404 nan 8.360 nan 0.000 0.456 136 F N 0.209 120.037 119.950 -0.204 0.000 2.134 136 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 136 F C 2.544 178.181 175.800 -0.271 0.000 1.097 136 F CA 0.550 58.424 58.000 -0.211 0.000 1.264 136 F CB -1.069 37.775 39.000 -0.261 0.000 1.001 136 F HN 0.018 nan 8.300 nan 0.000 0.479 137 L N -0.680 120.459 121.223 -0.141 0.000 2.156 137 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 137 L C 2.012 178.762 176.870 -0.199 0.000 1.095 137 L CA 1.036 55.754 54.840 -0.203 0.000 0.770 137 L CB -0.304 41.638 42.059 -0.196 0.000 0.914 137 L HN 0.035 nan 8.230 nan 0.000 0.439 138 L N -1.503 119.517 121.223 -0.338 0.000 2.341 138 L HA 0.163 4.502 4.340 -0.002 0.000 0.214 138 L C 1.608 178.282 176.870 -0.327 0.000 1.115 138 L CA 0.849 55.375 54.840 -0.523 0.000 0.820 138 L CB -0.247 41.032 42.059 -1.301 0.000 0.944 138 L HN 0.460 nan 8.230 nan 0.000 0.452 139 G N -0.906 107.823 108.800 -0.118 0.000 2.672 139 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.197 139 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.197 139 G C 0.133 175.132 174.900 0.165 0.000 0.995 139 G CA -0.294 44.859 45.100 0.088 0.000 0.754 139 G HN 0.210 nan 8.290 nan 0.000 0.505 140 N N 1.807 120.674 118.700 0.279 0.000 2.819 140 N HA 0.239 4.978 4.740 -0.002 0.000 0.284 140 N C 0.042 175.663 175.510 0.184 0.000 1.196 140 N CA 0.188 53.366 53.050 0.212 0.000 1.114 140 N CB -0.246 38.387 38.487 0.243 0.000 1.437 140 N HN 0.372 nan 8.380 nan 0.000 0.518 141 K N 1.908 122.294 120.400 -0.023 0.000 2.276 141 K HA 0.186 4.505 4.320 -0.002 0.000 0.285 141 K C -0.580 175.922 176.600 -0.163 0.000 1.062 141 K CA -0.527 55.531 56.287 -0.382 0.000 0.918 141 K CB 0.599 32.840 32.500 -0.433 0.000 1.055 141 K HN 0.297 nan 8.250 nan 0.000 0.477 142 N N 4.025 122.687 118.700 -0.063 0.000 2.461 142 N HA 0.197 4.936 4.740 -0.002 0.000 0.284 142 N C -2.206 173.388 175.510 0.141 0.000 1.049 142 N CA -2.075 51.039 53.050 0.107 0.000 0.889 142 N CB 1.733 40.365 38.487 0.243 0.000 1.365 142 N HN 0.236 nan 8.380 nan 0.000 0.499 143 P HA 0.019 nan 4.420 nan 0.000 0.245 143 P C 0.480 177.883 177.300 0.172 0.000 1.206 143 P CA 0.656 63.829 63.100 0.121 0.000 0.781 143 P CB 0.631 32.365 31.700 0.056 0.000 0.994 144 Q N -0.930 118.975 119.800 0.174 0.000 2.364 144 Q HA -0.003 4.336 4.340 -0.002 0.000 0.209 144 Q C 1.692 177.832 176.000 0.234 0.000 0.977 144 Q CA 0.902 56.817 55.803 0.188 0.000 0.885 144 Q CB -0.384 28.466 28.738 0.186 0.000 0.941 144 Q HN 0.182 nan 8.270 nan 0.000 0.464 145 M N -0.197 119.575 119.600 0.288 0.000 2.619 145 M HA -0.011 4.468 4.480 -0.002 0.000 0.251 145 M C 1.471 177.972 176.300 0.334 0.000 1.106 145 M CA 0.955 56.434 55.300 0.299 0.000 1.086 145 M CB -0.230 32.588 32.600 0.363 0.000 1.465 145 M HN 0.271 nan 8.290 nan 0.000 0.506 146 L N -1.080 120.326 121.223 0.305 0.000 2.341 146 L HA -0.125 4.214 4.340 -0.002 0.000 0.214 146 L C 2.173 179.182 176.870 0.232 0.000 1.115 146 L CA 0.408 55.428 54.840 0.299 0.000 0.820 146 L CB -0.408 41.789 42.059 0.231 0.000 0.944 146 L HN 0.315 nan 8.230 nan 0.000 0.452 147 Q N -0.146 119.759 119.800 0.175 0.000 2.077 147 Q HA -0.253 4.086 4.340 -0.002 0.000 0.206 147 Q C 2.375 178.432 176.000 0.096 0.000 0.989 147 Q CA 1.972 57.853 55.803 0.130 0.000 0.853 147 Q CB -0.543 28.268 28.738 0.122 0.000 0.907 147 Q HN 0.410 nan 8.270 nan 0.000 0.418 148 V N 0.158 120.086 119.914 0.024 0.000 2.392 148 V HA -0.217 3.902 4.120 -0.002 0.000 0.249 148 V C 0.986 176.967 176.094 -0.188 0.000 1.059 148 V CA 1.634 63.834 62.300 -0.167 0.000 1.051 148 V CB -0.277 31.306 31.823 -0.401 0.000 0.658 148 V HN 0.336 nan 8.190 nan 0.000 0.455 149 F N 0.253 120.308 119.950 0.175 0.000 2.660 149 F HA 0.565 5.091 4.527 -0.001 0.000 0.297 149 F C 1.817 177.609 175.800 -0.012 0.000 1.132 149 F CA 0.419 58.477 58.000 0.097 0.000 1.372 149 F CB -0.643 38.360 39.000 0.005 0.000 1.003 149 F HN 0.192 nan 8.300 nan 0.000 0.524 150 A N -0.207 122.724 122.820 0.185 0.000 2.016 150 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 150 A C 1.951 179.594 177.584 0.098 0.000 1.162 150 A CA 0.953 53.062 52.037 0.121 0.000 0.662 150 A CB -1.169 17.904 19.000 0.121 0.000 0.812 150 A HN 0.628 nan 8.150 nan 0.000 0.450 151 Y N -0.054 120.294 120.300 0.080 0.000 2.465 151 Y HA 0.004 4.553 4.550 -0.001 0.000 0.289 151 Y C 0.230 176.182 175.900 0.088 0.000 1.150 151 Y CA 0.993 59.136 58.100 0.071 0.000 1.293 151 Y CB -0.297 38.197 38.460 0.057 0.000 0.977 151 Y HN 0.264 nan 8.280 nan 0.000 0.556 152 D N 0.165 120.220 120.400 -0.575 0.000 2.405 152 D HA 0.291 4.930 4.640 -0.002 0.000 0.264 152 D C -2.387 173.804 176.300 -0.181 0.000 1.240 152 D CA -2.535 51.186 54.000 -0.465 0.000 0.893 152 D CB 1.286 41.668 40.800 -0.696 0.000 1.198 152 D HN -0.054 nan 8.370 nan 0.000 0.514 153 P HA 0.004 nan 4.420 nan 0.000 0.221 153 P C 0.992 178.273 177.300 -0.032 0.000 1.150 153 P CA 0.624 63.705 63.100 -0.031 0.000 0.800 153 P CB 0.361 32.056 31.700 -0.009 0.000 0.787 154 A N -0.612 122.178 122.820 -0.050 0.000 2.119 154 A HA 0.182 4.501 4.320 -0.002 0.000 0.216 154 A C 2.208 179.758 177.584 -0.056 0.000 1.152 154 A CA 1.494 53.506 52.037 -0.042 0.000 0.708 154 A CB -1.303 17.674 19.000 -0.039 0.000 0.805 154 A HN 0.291 nan 8.150 nan 0.000 0.460 155 G N -1.517 107.231 108.800 -0.086 0.000 2.559 155 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.209 155 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.209 155 G C 1.481 176.310 174.900 -0.118 0.000 1.151 155 G CA 0.672 45.700 45.100 -0.120 0.000 0.824 155 G HN 0.453 nan 8.290 nan 0.000 0.543 156 Q N 0.169 119.928 119.800 -0.069 0.000 2.181 156 Q HA -0.082 4.257 4.340 -0.002 0.000 0.205 156 Q C 2.742 178.751 176.000 0.016 0.000 0.980 156 Q CA 1.437 57.242 55.803 0.003 0.000 0.862 156 Q CB -0.175 28.603 28.738 0.066 0.000 0.905 156 Q HN 0.429 nan 8.270 nan 0.000 0.429 157 A N 0.653 123.476 122.820 0.005 0.000 1.930 157 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 157 A C 2.029 179.627 177.584 0.024 0.000 1.175 157 A CA 1.146 53.193 52.037 0.018 0.000 0.627 157 A CB -0.476 18.531 19.000 0.011 0.000 0.815 157 A HN 0.290 nan 8.150 nan 0.000 0.443 158 R N -0.535 119.974 120.500 0.015 0.000 2.091 158 R HA -0.085 4.254 4.340 -0.002 0.000 0.238 158 R C 1.991 178.341 176.300 0.084 0.000 1.136 158 R CA 1.559 57.693 56.100 0.056 0.000 0.959 158 R CB -0.394 29.934 30.300 0.047 0.000 0.856 158 R HN 0.545 nan 8.270 nan 0.000 0.437 159 L N 0.357 121.602 121.223 0.038 0.000 2.131 159 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 159 L C 2.539 179.487 176.870 0.129 0.000 1.092 159 L CA 1.128 55.995 54.840 0.044 0.000 0.759 159 L CB -0.255 41.781 42.059 -0.038 0.000 0.903 159 L HN 0.222 nan 8.230 nan 0.000 0.435 160 R N 0.015 120.570 120.500 0.092 0.000 2.092 160 R HA -0.136 4.204 4.340 -0.002 0.000 0.231 160 R C 1.901 178.222 176.300 0.037 0.000 1.119 160 R CA 1.076 57.220 56.100 0.073 0.000 0.970 160 R CB -0.434 29.902 30.300 0.060 0.000 0.864 160 R HN 0.530 nan 8.270 nan 0.000 0.440 161 E N 0.684 120.902 120.200 0.029 0.000 2.110 161 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 161 E C 2.019 178.599 176.600 -0.034 0.000 0.988 161 E CA 1.224 57.630 56.400 0.011 0.000 0.804 161 E CB -0.110 29.608 29.700 0.029 0.000 0.745 161 E HN 0.075 nan 8.360 nan 0.000 0.458 162 V N 1.025 120.890 119.914 -0.081 0.000 2.719 162 V HA -0.115 4.004 4.120 -0.002 0.000 0.252 162 V C 2.027 178.036 176.094 -0.141 0.000 1.065 162 V CA 0.775 62.958 62.300 -0.194 0.000 1.086 162 V CB 0.010 31.500 31.823 -0.555 0.000 0.700 162 V HN 0.175 nan 8.190 nan 0.000 0.467 163 L N 1.351 122.531 121.223 -0.072 0.000 2.191 163 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 163 L C 2.335 179.130 176.870 -0.124 0.000 1.103 163 L CA 2.424 57.137 54.840 -0.211 0.000 0.769 163 L CB -0.524 41.435 42.059 -0.166 0.000 0.908 163 L HN 0.669 nan 8.230 nan 0.000 0.438 164 E N -1.049 119.125 120.200 -0.043 0.000 2.498 164 E HA 0.298 4.647 4.350 -0.002 0.000 0.203 164 E C 0.740 177.378 176.600 0.064 0.000 1.013 164 E CA 0.325 56.760 56.400 0.059 0.000 0.927 164 E CB 0.130 29.882 29.700 0.085 0.000 1.012 164 E HN 0.397 nan 8.360 nan 0.000 0.482 165 A N 2.772 125.527 122.820 -0.108 0.000 2.279 165 A HA 0.486 4.805 4.320 -0.002 0.000 0.303 165 A C -2.490 174.716 177.584 -0.629 0.000 1.108 165 A CA -1.680 50.215 52.037 -0.238 0.000 0.830 165 A CB 0.143 19.045 19.000 -0.163 0.000 1.106 165 A HN -0.099 nan 8.150 nan 0.000 0.493 166 P HA 0.129 nan 4.420 nan 0.000 0.268 166 P C 0.289 177.250 177.300 -0.566 0.000 1.204 166 P CA 0.030 62.392 63.100 -1.230 0.000 0.768 166 P CB 0.649 31.613 31.700 -1.226 0.000 0.842 167 S N 3.440 118.892 115.700 -0.413 0.000 2.572 167 S HA -0.054 4.415 4.470 -0.002 0.000 0.267 167 S C 1.317 175.843 174.600 -0.123 0.000 1.361 167 S CA -0.398 57.690 58.200 -0.187 0.000 1.009 167 S CB -0.130 63.042 63.200 -0.047 0.000 0.888 167 S HN 0.385 nan 8.310 nan 0.000 0.553 168 L N 1.521 122.707 121.223 -0.061 0.000 2.051 168 L HA -0.139 4.200 4.340 -0.002 0.000 0.214 168 L C 2.034 178.931 176.870 0.045 0.000 1.076 168 L CA 2.124 56.945 54.840 -0.032 0.000 0.758 168 L CB -1.369 40.661 42.059 -0.048 0.000 0.890 168 L HN 0.888 nan 8.230 nan 0.000 0.433 169 Y N 0.203 120.475 120.300 -0.046 0.000 2.109 169 Y HA -0.285 4.265 4.550 -0.001 0.000 0.285 169 Y C 2.489 178.400 175.900 0.018 0.000 1.131 169 Y CA 1.834 59.917 58.100 -0.028 0.000 1.121 169 Y CB -0.054 38.470 38.460 0.105 0.000 0.987 169 Y HN 0.327 nan 8.280 nan 0.000 0.495 170 E N 0.077 120.228 120.200 -0.082 0.000 2.086 170 E HA -0.297 4.052 4.350 -0.002 0.000 0.205 170 E C 1.949 178.481 176.600 -0.115 0.000 1.027 170 E CA 1.642 57.948 56.400 -0.158 0.000 0.830 170 E CB -0.244 29.305 29.700 -0.251 0.000 0.751 170 E HN 0.507 nan 8.360 nan 0.000 0.456 171 E N 0.194 120.329 120.200 -0.109 0.000 2.147 171 E HA -0.213 4.136 4.350 -0.002 0.000 0.199 171 E C 1.861 178.508 176.600 0.079 0.000 1.005 171 E CA 0.827 57.211 56.400 -0.026 0.000 0.810 171 E CB -0.349 29.323 29.700 -0.046 0.000 0.736 171 E HN 0.255 nan 8.360 nan 0.000 0.460 172 F N 1.329 121.217 119.950 -0.103 0.000 2.102 172 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 172 F C 2.169 177.956 175.800 -0.022 0.000 1.105 172 F CA 1.094 59.048 58.000 -0.077 0.000 1.239 172 F CB -0.525 38.404 39.000 -0.118 0.000 0.991 172 F HN -0.090 nan 8.300 nan 0.000 0.474 173 L N -0.202 120.837 121.223 -0.307 0.000 2.046 173 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 173 L C 2.610 179.371 176.870 -0.183 0.000 1.077 173 L CA 1.514 56.139 54.840 -0.360 0.000 0.747 173 L CB -0.704 41.177 42.059 -0.297 0.000 0.896 173 L HN 0.009 nan 8.230 nan 0.000 0.432 174 R N -1.102 119.365 120.500 -0.055 0.000 2.096 174 R HA -0.207 4.132 4.340 -0.002 0.000 0.235 174 R C 2.281 178.607 176.300 0.043 0.000 1.127 174 R CA 1.592 57.703 56.100 0.017 0.000 0.968 174 R CB -0.529 29.815 30.300 0.074 0.000 0.861 174 R HN 0.315 nan 8.270 nan 0.000 0.440 175 Y N 1.186 121.456 120.300 -0.049 0.000 2.128 175 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 175 Y C 1.734 177.633 175.900 -0.001 0.000 1.154 175 Y CA 1.603 59.709 58.100 0.010 0.000 1.149 175 Y CB -0.198 38.272 38.460 0.017 0.000 0.976 175 Y HN -0.043 nan 8.280 nan 0.000 0.505 176 L N -0.000 121.073 121.223 -0.249 0.000 2.042 176 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 176 L C 2.861 179.676 176.870 -0.091 0.000 1.076 176 L CA 1.162 55.789 54.840 -0.355 0.000 0.749 176 L CB -1.101 40.560 42.059 -0.663 0.000 0.893 176 L HN 0.396 nan 8.230 nan 0.000 0.432 177 A N 0.164 122.920 122.820 -0.107 0.000 1.908 177 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 177 A C 2.322 179.859 177.584 -0.077 0.000 1.181 177 A CA 1.540 53.537 52.037 -0.067 0.000 0.627 177 A CB -0.557 18.408 19.000 -0.059 0.000 0.818 177 A HN 0.339 nan 8.150 nan 0.000 0.445 178 R N -2.169 118.279 120.500 -0.088 0.000 2.341 178 R HA -0.062 4.277 4.340 -0.002 0.000 0.213 178 R C 0.073 176.140 176.300 -0.389 0.000 1.082 178 R CA 0.890 56.882 56.100 -0.180 0.000 1.017 178 R CB -0.247 29.972 30.300 -0.134 0.000 0.860 178 R HN 0.580 nan 8.270 nan 0.000 0.473 179 F N -0.876 118.923 119.950 -0.253 0.000 2.698 179 F HA 0.283 4.809 4.527 -0.001 0.000 0.304 179 F C 1.071 176.745 175.800 -0.210 0.000 1.108 179 F CA 0.059 57.934 58.000 -0.209 0.000 1.263 179 F CB 1.361 40.203 39.000 -0.262 0.000 1.013 179 F HN 0.069 nan 8.300 nan 0.000 0.532 180 G N 0.512 109.242 108.800 -0.116 0.000 2.149 180 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.235 180 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.235 180 G C -0.142 174.588 174.900 -0.283 0.000 1.018 180 G CA -0.431 44.563 45.100 -0.176 0.000 0.728 180 G HN 0.393 nan 8.290 nan 0.000 0.508 181 H N -0.276 118.717 119.070 -0.129 0.000 2.467 181 H HA 0.552 5.107 4.556 -0.001 0.000 0.331 181 H C 0.839 176.065 175.328 -0.170 0.000 1.120 181 H CA 0.167 56.097 56.048 -0.196 0.000 1.270 181 H CB 1.770 31.351 29.762 -0.301 0.000 1.466 181 H HN 0.395 nan 8.280 nan 0.000 0.504 182 A N 5.425 128.212 122.820 -0.056 0.000 3.004 182 A HA 0.107 4.427 4.320 -0.002 0.000 0.252 182 A C 0.391 177.936 177.584 -0.065 0.000 1.802 182 A CA -0.236 51.764 52.037 -0.062 0.000 1.424 182 A CB -1.265 17.703 19.000 -0.054 0.000 1.005 182 A HN 0.355 nan 8.150 nan 0.000 0.631 183 I N 2.281 122.810 120.570 -0.068 0.000 2.395 183 I HA 0.237 4.407 4.170 -0.002 0.000 0.289 183 I C -1.520 174.575 176.117 -0.038 0.000 1.023 183 I CA -2.357 58.900 61.300 -0.071 0.000 1.350 183 I CB 0.305 38.250 38.000 -0.091 0.000 1.409 183 I HN 0.335 nan 8.210 nan 0.000 0.507 184 P HA -0.020 nan 4.420 nan 0.000 0.270 184 P C 0.511 177.802 177.300 -0.014 0.000 1.227 184 P CA -0.207 62.887 63.100 -0.008 0.000 0.788 184 P CB 0.804 32.510 31.700 0.010 0.000 0.926 185 Q N 0.891 120.678 119.800 -0.021 0.000 2.047 185 Q HA -0.233 4.107 4.340 -0.002 0.000 0.211 185 Q C 1.214 177.192 176.000 -0.037 0.000 1.005 185 Q CA 1.896 57.681 55.803 -0.031 0.000 0.866 185 Q CB -0.791 27.925 28.738 -0.036 0.000 0.938 185 Q HN 0.686 nan 8.270 nan 0.000 0.414 193 T N -1.286 113.360 114.554 0.153 0.000 3.155 193 T HA 0.433 4.782 4.350 -0.002 0.000 0.264 193 T C 0.760 175.453 174.700 -0.011 0.000 1.160 193 T CA 0.941 63.052 62.100 0.018 0.000 1.075 193 T CB 0.020 68.891 68.868 0.006 0.000 0.921 193 T HN 0.456 nan 8.240 nan 0.000 0.533 194 A N 0.890 123.742 122.820 0.054 0.000 2.317 194 A HA 0.823 5.142 4.320 -0.002 0.000 0.327 194 A C 0.475 178.103 177.584 0.073 0.000 1.178 194 A CA -0.687 51.377 52.037 0.045 0.000 0.817 194 A CB 0.676 19.708 19.000 0.053 0.000 1.189 194 A HN 0.637 nan 8.150 nan 0.000 0.489 195 A N 1.882 124.732 122.820 0.050 0.000 2.546 195 A HA 0.345 4.664 4.320 -0.002 0.000 0.243 195 A C 0.471 178.150 177.584 0.158 0.000 1.063 195 A CA 0.219 52.313 52.037 0.096 0.000 0.757 195 A CB -0.700 18.343 19.000 0.072 0.000 0.991 195 A HN 1.301 nan 8.150 nan 0.000 0.503 196 H N 1.994 121.151 119.070 0.145 0.000 3.223 196 H HA 0.130 4.685 4.556 -0.002 0.000 0.287 196 H C -0.170 175.251 175.328 0.155 0.000 0.910 196 H CA 0.775 56.938 56.048 0.192 0.000 1.406 196 H CB 0.084 30.018 29.762 0.286 0.000 1.377 196 H HN 0.356 nan 8.280 nan 0.000 0.556 197 V N 5.911 125.637 119.914 -0.313 0.000 2.455 197 V HA 0.220 4.339 4.120 -0.002 0.000 0.273 197 V C 0.770 176.614 176.094 -0.416 0.000 1.045 197 V CA -0.048 62.104 62.300 -0.246 0.000 0.976 197 V CB 0.190 31.936 31.823 -0.129 0.000 0.993 197 V HN 1.108 nan 8.190 nan 0.000 0.475 198 A N 4.518 127.276 122.820 -0.103 0.000 2.598 198 A HA 0.058 4.377 4.320 -0.002 0.000 0.239 198 A C 0.309 177.919 177.584 0.043 0.000 1.032 198 A CA 0.467 52.541 52.037 0.063 0.000 0.760 198 A CB -0.157 18.900 19.000 0.096 0.000 0.946 198 A HN 0.840 nan 8.150 nan 0.000 0.512 199 D N 1.914 122.404 120.400 0.150 0.000 2.469 199 D HA 0.319 4.959 4.640 -0.002 0.000 0.251 199 D C 0.084 176.478 176.300 0.157 0.000 1.173 199 D CA -0.449 53.630 54.000 0.130 0.000 0.882 199 D CB 0.955 41.851 40.800 0.161 0.000 1.129 199 D HN 0.517 nan 8.370 nan 0.000 0.549 200 D N 0.647 121.113 120.400 0.109 0.000 2.263 200 D HA -0.159 4.480 4.640 -0.002 0.000 0.208 200 D C 1.930 178.292 176.300 0.103 0.000 0.971 200 D CA 1.165 55.228 54.000 0.105 0.000 0.867 200 D CB 0.026 40.870 40.800 0.073 0.000 0.929 200 D HN 0.466 nan 8.370 nan 0.000 0.492 201 T N -1.382 113.225 114.554 0.089 0.000 3.113 201 T HA 0.010 4.359 4.350 -0.002 0.000 0.263 201 T C 1.626 176.369 174.700 0.072 0.000 1.143 201 T CA 0.327 62.467 62.100 0.068 0.000 1.090 201 T CB -0.351 68.542 68.868 0.042 0.000 0.922 201 T HN 0.197 nan 8.240 nan 0.000 0.521 202 L N -0.399 120.903 121.223 0.133 0.000 2.375 202 L HA 0.271 4.610 4.340 -0.002 0.000 0.215 202 L C 2.985 179.979 176.870 0.207 0.000 1.108 202 L CA 0.234 55.163 54.840 0.148 0.000 0.830 202 L CB -0.464 41.809 42.059 0.356 0.000 0.959 202 L HN 0.236 nan 8.230 nan 0.000 0.457 203 R N 1.205 121.842 120.500 0.229 0.000 2.122 203 R HA -0.185 4.154 4.340 -0.002 0.000 0.236 203 R C -0.426 175.965 176.300 0.152 0.000 1.129 203 R CA 2.356 58.587 56.100 0.219 0.000 0.925 203 R CB -1.298 29.093 30.300 0.153 0.000 0.850 203 R HN 0.153 nan 8.270 nan 0.000 0.431 204 P HA -0.201 nan 4.420 nan 0.000 0.217 204 P C 1.556 178.867 177.300 0.017 0.000 1.158 204 P CA 1.594 64.724 63.100 0.051 0.000 0.887 204 P CB -0.214 31.502 31.700 0.027 0.000 0.792 205 V N -0.976 118.901 119.914 -0.062 0.000 2.252 205 V HA -0.249 3.870 4.120 -0.002 0.000 0.249 205 V C 2.497 178.436 176.094 -0.258 0.000 1.056 205 V CA 2.099 64.258 62.300 -0.235 0.000 1.022 205 V CB -1.573 29.954 31.823 -0.494 0.000 0.641 205 V HN -0.071 nan 8.190 nan 0.000 0.445 206 F N 0.149 120.148 119.950 0.082 0.000 2.259 206 F HA -0.023 4.503 4.527 -0.001 0.000 0.298 206 F C 2.425 178.363 175.800 0.231 0.000 1.088 206 F CA 1.008 59.115 58.000 0.178 0.000 1.358 206 F CB -0.628 38.504 39.000 0.221 0.000 1.040 206 F HN 0.177 nan 8.300 nan 0.000 0.505 207 E N 0.307 120.670 120.200 0.272 0.000 2.070 207 E HA -0.294 4.055 4.350 -0.002 0.000 0.197 207 E C 2.341 179.055 176.600 0.190 0.000 1.004 207 E CA 1.551 58.070 56.400 0.198 0.000 0.805 207 E CB -0.338 29.437 29.700 0.126 0.000 0.744 207 E HN 0.373 nan 8.360 nan 0.000 0.451 208 R N 1.029 121.607 120.500 0.130 0.000 2.115 208 R HA -0.107 4.232 4.340 -0.002 0.000 0.230 208 R C 2.211 178.590 176.300 0.132 0.000 1.111 208 R CA 0.942 57.112 56.100 0.117 0.000 0.976 208 R CB -0.193 30.145 30.300 0.063 0.000 0.870 208 R HN 0.141 nan 8.270 nan 0.000 0.445 209 I N 0.025 120.639 120.570 0.075 0.000 2.202 209 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 209 I C 1.582 177.783 176.117 0.140 0.000 1.091 209 I CA 1.352 62.687 61.300 0.058 0.000 1.368 209 I CB -0.232 37.763 38.000 -0.009 0.000 1.058 209 I HN 0.173 nan 8.210 nan 0.000 0.410 210 Y N 0.547 120.929 120.300 0.136 0.000 2.457 210 Y HA -0.109 4.440 4.550 -0.002 0.000 0.292 210 Y C 2.294 178.174 175.900 -0.032 0.000 1.125 210 Y CA 0.809 58.947 58.100 0.062 0.000 1.254 210 Y CB -0.021 38.534 38.460 0.158 0.000 1.012 210 Y HN 0.171 nan 8.280 nan 0.000 0.555 211 E N -0.386 119.920 120.200 0.177 0.000 2.318 211 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 211 E C 0.415 177.059 176.600 0.073 0.000 0.998 211 E CA 0.256 56.720 56.400 0.106 0.000 0.859 211 E CB 0.167 29.934 29.700 0.110 0.000 0.812 211 E HN 0.279 nan 8.360 nan 0.000 0.492 212 N N 0.513 119.283 118.700 0.117 0.000 2.918 212 N HA 0.026 4.765 4.740 -0.002 0.000 0.270 212 N C 0.609 176.161 175.510 0.070 0.000 1.536 212 N CA -0.002 53.100 53.050 0.086 0.000 0.877 212 N CB 0.540 39.088 38.487 0.102 0.000 1.190 212 N HN -0.014 nan 8.380 nan 0.000 0.492 213 T N -1.571 112.946 114.554 -0.063 0.000 3.035 213 T HA -0.058 4.291 4.350 -0.002 0.000 0.268 213 T C 1.147 175.874 174.700 0.046 0.000 1.109 213 T CA 0.733 62.751 62.100 -0.138 0.000 1.119 213 T CB 0.060 68.549 68.868 -0.632 0.000 0.900 213 T HN 0.200 nan 8.240 nan 0.000 0.503 214 D N 1.622 122.035 120.400 0.021 0.000 2.092 214 D HA -0.086 4.553 4.640 -0.002 0.000 0.193 214 D C 2.280 178.644 176.300 0.106 0.000 0.994 214 D CA 1.107 55.138 54.000 0.052 0.000 0.828 214 D CB -0.274 40.525 40.800 -0.002 0.000 0.963 214 D HN 0.398 nan 8.370 nan 0.000 0.450 215 R N -0.784 119.678 120.500 -0.062 0.000 2.092 215 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 215 R C 0.634 176.756 176.300 -0.296 0.000 1.119 215 R CA 0.915 56.840 56.100 -0.292 0.000 0.970 215 R CB 0.059 29.933 30.300 -0.711 0.000 0.864 215 R HN 0.215 nan 8.270 nan 0.000 0.440 216 Y N 0.256 120.635 120.300 0.132 0.000 2.774 216 Y HA 0.060 4.609 4.550 -0.002 0.000 0.305 216 Y C 0.905 176.883 175.900 0.131 0.000 1.067 216 Y CA -1.489 56.663 58.100 0.087 0.000 1.304 216 Y CB -0.487 38.031 38.460 0.097 0.000 1.209 216 Y HN 0.244 nan 8.280 nan 0.000 0.543 217 W N 0.016 121.430 121.300 0.190 0.000 2.381 217 W HA -0.112 4.547 4.660 -0.002 0.000 0.301 217 W C 1.055 177.694 176.519 0.201 0.000 1.205 217 W CA 0.931 58.403 57.345 0.212 0.000 1.285 217 W CB -0.748 28.793 29.460 0.135 0.000 1.133 217 W HN 0.125 nan 8.180 nan 0.000 0.521 218 R N 1.063 121.275 120.500 -0.480 0.000 2.070 218 R HA -0.142 4.197 4.340 -0.002 0.000 0.233 218 R C 2.201 178.430 176.300 -0.119 0.000 1.137 218 R CA 2.315 58.116 56.100 -0.498 0.000 0.945 218 R CB -0.461 29.400 30.300 -0.732 0.000 0.845 218 R HN 0.126 nan 8.270 nan 0.000 0.430 219 E N 0.004 120.209 120.200 0.010 0.000 2.077 219 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 219 E C 1.670 178.359 176.600 0.147 0.000 0.989 219 E CA 1.129 57.611 56.400 0.138 0.000 0.800 219 E CB -0.386 29.344 29.700 0.049 0.000 0.746 219 E HN 0.330 nan 8.360 nan 0.000 0.452 220 Y N 1.535 121.810 120.300 -0.042 0.000 2.207 220 Y HA -0.262 4.287 4.550 -0.001 0.000 0.287 220 Y C 2.282 178.084 175.900 -0.162 0.000 1.156 220 Y CA 1.625 59.609 58.100 -0.193 0.000 1.182 220 Y CB -0.502 37.900 38.460 -0.097 0.000 0.979 220 Y HN 0.122 nan 8.280 nan 0.000 0.521 221 S N -0.757 114.866 115.700 -0.127 0.000 2.425 221 S HA -0.082 4.387 4.470 -0.002 0.000 0.225 221 S C 1.978 176.433 174.600 -0.242 0.000 1.024 221 S CA 0.963 59.021 58.200 -0.238 0.000 0.951 221 S CB -0.858 62.311 63.200 -0.052 0.000 0.796 221 S HN 0.483 nan 8.310 nan 0.000 0.498 222 L N 0.670 121.757 121.223 -0.227 0.000 2.093 222 L HA -0.037 4.303 4.340 -0.002 0.000 0.208 222 L C 2.847 179.411 176.870 -0.510 0.000 1.085 222 L CA 0.788 55.383 54.840 -0.409 0.000 0.755 222 L CB -0.722 41.034 42.059 -0.506 0.000 0.904 222 L HN 0.432 nan 8.230 nan 0.000 0.435 223 C N -0.204 118.907 119.300 -0.316 0.000 2.432 223 C HA -0.125 4.334 4.460 -0.002 0.000 0.277 223 C C 2.796 177.641 174.990 -0.243 0.000 1.249 223 C CA 0.628 59.514 59.018 -0.220 0.000 1.725 223 C CB -0.572 27.156 27.740 -0.021 0.000 2.028 223 C HN 0.489 nan 8.230 nan 0.000 0.477 224 E N 0.813 120.856 120.200 -0.262 0.000 2.077 224 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 224 E C 1.704 178.192 176.600 -0.185 0.000 0.989 224 E CA 1.137 57.408 56.400 -0.215 0.000 0.800 224 E CB -0.629 28.890 29.700 -0.301 0.000 0.746 224 E HN 0.620 nan 8.360 nan 0.000 0.452 225 D N 0.721 120.988 120.400 -0.221 0.000 2.104 225 D HA -0.140 4.500 4.640 -0.002 0.000 0.194 225 D C 2.205 178.395 176.300 -0.185 0.000 0.994 225 D CA 0.740 54.627 54.000 -0.189 0.000 0.830 225 D CB -0.203 40.460 40.800 -0.228 0.000 0.959 225 D HN 0.166 nan 8.370 nan 0.000 0.452 226 L N 0.345 121.379 121.223 -0.314 0.000 2.093 226 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 226 L C 2.527 179.389 176.870 -0.014 0.000 1.085 226 L CA 0.403 55.037 54.840 -0.343 0.000 0.755 226 L CB -0.119 41.444 42.059 -0.826 0.000 0.904 226 L HN -0.070 nan 8.230 nan 0.000 0.435 227 V N -0.399 119.465 119.914 -0.083 0.000 2.490 227 V HA -0.275 3.844 4.120 -0.002 0.000 0.250 227 V C 2.001 178.164 176.094 0.115 0.000 1.061 227 V CA 1.710 64.000 62.300 -0.016 0.000 1.064 227 V CB -0.508 31.163 31.823 -0.254 0.000 0.670 227 V HN 0.419 nan 8.190 nan 0.000 0.461 228 D N 0.029 120.457 120.400 0.047 0.000 2.097 228 D HA -0.125 4.514 4.640 -0.002 0.000 0.195 228 D C 2.191 178.568 176.300 0.127 0.000 0.989 228 D CA 1.218 55.259 54.000 0.068 0.000 0.827 228 D CB -0.407 40.401 40.800 0.013 0.000 0.966 228 D HN 0.272 nan 8.370 nan 0.000 0.456 229 V N 0.898 120.893 119.914 0.135 0.000 2.220 229 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 229 V C 2.479 178.740 176.094 0.278 0.000 1.049 229 V CA 2.229 64.638 62.300 0.183 0.000 1.003 229 V CB -0.589 31.320 31.823 0.144 0.000 0.634 229 V HN 0.248 nan 8.190 nan 0.000 0.444 230 E N -0.112 120.298 120.200 0.350 0.000 2.086 230 E HA -0.275 4.074 4.350 -0.002 0.000 0.200 230 E C 2.102 178.896 176.600 0.324 0.000 1.012 230 E CA 2.331 58.924 56.400 0.322 0.000 0.812 230 E CB -0.324 29.550 29.700 0.289 0.000 0.743 230 E HN 0.663 nan 8.360 nan 0.000 0.453 231 T N 0.206 114.949 114.554 0.313 0.000 2.652 231 T HA -0.241 4.108 4.350 -0.002 0.000 0.267 231 T C 1.837 176.662 174.700 0.209 0.000 1.039 231 T CA 1.578 63.819 62.100 0.236 0.000 1.153 231 T CB -0.420 68.579 68.868 0.218 0.000 0.863 231 T HN 0.186 nan 8.240 nan 0.000 0.428 232 Q N 0.210 120.138 119.800 0.213 0.000 2.124 232 Q HA -0.035 4.304 4.340 -0.002 0.000 0.202 232 Q C 1.847 178.003 176.000 0.259 0.000 0.977 232 Q CA 1.445 57.366 55.803 0.197 0.000 0.850 232 Q CB -0.706 28.123 28.738 0.152 0.000 0.901 232 Q HN 0.561 nan 8.270 nan 0.000 0.429 233 F N 0.386 120.452 119.950 0.193 0.000 2.134 233 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 233 F C 2.084 178.067 175.800 0.304 0.000 1.097 233 F CA 1.551 59.700 58.000 0.249 0.000 1.264 233 F CB -0.038 39.112 39.000 0.251 0.000 1.001 233 F HN 0.139 nan 8.300 nan 0.000 0.479 234 Q N -0.212 119.841 119.800 0.422 0.000 2.124 234 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 234 Q C 2.293 178.421 176.000 0.212 0.000 0.977 234 Q CA 1.327 57.294 55.803 0.273 0.000 0.850 234 Q CB -0.930 27.880 28.738 0.119 0.000 0.901 234 Q HN 0.425 nan 8.270 nan 0.000 0.429 235 L N -0.197 121.140 121.223 0.189 0.000 2.046 235 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 235 L C 2.059 179.039 176.870 0.183 0.000 1.077 235 L CA 1.762 56.703 54.840 0.168 0.000 0.747 235 L CB -0.915 41.230 42.059 0.144 0.000 0.896 235 L HN 0.305 nan 8.230 nan 0.000 0.432 236 W N 0.808 122.128 121.300 0.032 0.000 2.321 236 W HA -0.249 4.410 4.660 -0.001 0.000 0.306 236 W C 2.604 179.107 176.519 -0.026 0.000 1.217 236 W CA 2.296 59.661 57.345 0.033 0.000 1.257 236 W CB -0.092 29.308 29.460 -0.100 0.000 1.145 236 W HN 0.051 nan 8.180 nan 0.000 0.509 237 R N -1.010 119.650 120.500 0.266 0.000 2.092 237 R HA -0.168 4.171 4.340 -0.002 0.000 0.231 237 R C 2.245 178.479 176.300 -0.110 0.000 1.119 237 R CA 1.563 57.743 56.100 0.135 0.000 0.970 237 R CB -1.289 29.211 30.300 0.333 0.000 0.864 237 R HN 0.243 nan 8.270 nan 0.000 0.440 238 F N 2.137 121.985 119.950 -0.170 0.000 2.102 238 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 238 F C 2.365 177.930 175.800 -0.392 0.000 1.105 238 F CA 1.482 59.355 58.000 -0.213 0.000 1.239 238 F CB -0.059 38.864 39.000 -0.128 0.000 0.991 238 F HN -0.181 nan 8.300 nan 0.000 0.474 239 R N -1.006 119.219 120.500 -0.458 0.000 2.092 239 R HA -0.191 4.148 4.340 -0.002 0.000 0.231 239 R C 2.444 177.872 176.300 -1.453 0.000 1.119 239 R CA 1.338 56.973 56.100 -0.775 0.000 0.970 239 R CB -1.171 28.807 30.300 -0.538 0.000 0.864 239 R HN 0.494 nan 8.270 nan 0.000 0.440 240 H N 1.049 118.959 119.070 -1.932 0.000 2.290 240 H HA -0.153 4.403 4.556 -0.001 0.000 0.298 240 H C 2.047 176.722 175.328 -1.089 0.000 1.087 240 H CA 1.846 56.667 56.048 -2.044 0.000 1.291 240 H CB -0.020 28.667 29.762 -1.792 0.000 1.369 240 H HN 0.074 nan 8.280 nan 0.000 0.492 241 M N 0.657 119.716 119.600 -0.901 0.000 2.108 241 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 241 M C 2.191 178.071 176.300 -0.699 0.000 1.066 241 M CA 1.389 56.272 55.300 -0.694 0.000 1.107 241 M CB -0.443 31.898 32.600 -0.432 0.000 1.356 241 M HN 0.240 nan 8.290 nan 0.000 0.406 242 R N -0.447 119.575 120.500 -0.796 0.000 2.096 242 R HA -0.072 4.268 4.340 -0.002 0.000 0.235 242 R C 2.056 178.049 176.300 -0.512 0.000 1.127 242 R CA 1.902 57.609 56.100 -0.655 0.000 0.968 242 R CB -1.629 28.251 30.300 -0.699 0.000 0.861 242 R HN 0.447 nan 8.270 nan 0.000 0.440 243 T N 1.249 115.454 114.554 -0.582 0.000 2.708 243 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 243 T C 2.095 176.554 174.700 -0.401 0.000 1.037 243 T CA 1.498 63.345 62.100 -0.422 0.000 1.146 243 T CB -0.278 68.340 68.868 -0.417 0.000 0.865 243 T HN -0.031 nan 8.240 nan 0.000 0.435 244 V N 1.484 121.077 119.914 -0.535 0.000 2.282 244 V HA -0.244 3.876 4.120 -0.002 0.000 0.249 244 V C 2.491 178.342 176.094 -0.405 0.000 1.057 244 V CA 1.845 63.872 62.300 -0.455 0.000 1.032 244 V CB -0.624 30.866 31.823 -0.555 0.000 0.645 244 V HN 0.461 nan 8.190 nan 0.000 0.447 245 M N -0.236 119.091 119.600 -0.454 0.000 2.202 245 M HA -0.201 4.278 4.480 -0.002 0.000 0.262 245 M C 2.348 178.439 176.300 -0.349 0.000 1.063 245 M CA 1.966 56.975 55.300 -0.485 0.000 1.097 245 M CB -0.216 32.111 32.600 -0.456 0.000 1.382 245 M HN 0.449 nan 8.290 nan 0.000 0.413 246 R N -1.185 119.148 120.500 -0.279 0.000 2.223 246 R HA 0.038 4.377 4.340 -0.002 0.000 0.198 246 R C 1.361 177.563 176.300 -0.165 0.000 0.984 246 R CA 0.760 56.745 56.100 -0.191 0.000 1.018 246 R CB -0.213 29.993 30.300 -0.157 0.000 0.945 246 R HN 0.187 nan 8.270 nan 0.000 0.479 247 V N 1.878 121.669 119.914 -0.205 0.000 2.492 247 V HA 0.006 4.125 4.120 -0.002 0.000 0.241 247 V C 2.122 178.144 176.094 -0.121 0.000 1.041 247 V CA 1.389 63.572 62.300 -0.195 0.000 1.057 247 V CB -0.011 31.606 31.823 -0.344 0.000 0.711 247 V HN 0.512 nan 8.190 nan 0.000 0.468 248 I N -2.329 118.155 120.570 -0.144 0.000 4.082 248 I HA 0.652 4.821 4.170 -0.002 0.000 0.337 248 I C 1.266 177.290 176.117 -0.156 0.000 1.352 248 I CA 0.532 61.782 61.300 -0.082 0.000 1.097 248 I CB -0.035 37.952 38.000 -0.021 0.000 1.048 248 I HN 0.298 nan 8.210 nan 0.000 0.393 249 G N 2.857 111.495 108.800 -0.270 0.000 2.622 249 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.307 249 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.307 249 G C 0.154 174.627 174.900 -0.713 0.000 1.226 249 G CA 1.013 45.839 45.100 -0.456 0.000 0.997 249 G HN 0.403 nan 8.290 nan 0.000 0.551 250 F N 2.343 122.263 119.950 -0.050 0.000 2.727 250 F HA 0.349 4.875 4.527 -0.002 0.000 0.302 250 F C 1.626 177.403 175.800 -0.038 0.000 1.097 250 F CA 0.392 58.366 58.000 -0.043 0.000 1.330 250 F CB 0.173 39.151 39.000 -0.037 0.000 1.084 250 F HN 0.144 nan 8.300 nan 0.000 0.578 251 K N 1.404 121.823 120.400 0.032 0.000 2.591 251 K HA -0.040 4.279 4.320 -0.002 0.000 0.280 251 K C 0.605 177.200 176.600 -0.009 0.000 0.964 251 K CA 0.102 56.392 56.287 0.005 0.000 1.014 251 K CB 0.305 32.791 32.500 -0.024 0.000 0.877 251 K HN 0.098 nan 8.250 nan 0.000 0.502 252 R N 1.085 121.575 120.500 -0.017 0.000 2.640 252 R HA -0.030 4.309 4.340 -0.002 0.000 0.270 252 R C 0.700 176.971 176.300 -0.048 0.000 1.024 252 R CA 0.402 56.477 56.100 -0.042 0.000 1.085 252 R CB 0.246 30.512 30.300 -0.056 0.000 0.963 252 R HN 0.803 nan 8.270 nan 0.000 0.426 253 G N 0.071 108.834 108.800 -0.063 0.000 2.599 253 G HA2 0.011 3.970 3.960 -0.002 0.000 0.264 253 G HA3 0.011 3.970 3.960 -0.002 0.000 0.264 253 G C 1.201 176.072 174.900 -0.048 0.000 1.200 253 G CA -0.166 44.910 45.100 -0.040 0.000 0.896 253 G HN 0.698 nan 8.290 nan 0.000 0.536 254 T N -2.192 112.358 114.554 -0.007 0.000 2.833 254 T HA -0.055 4.294 4.350 -0.002 0.000 0.269 254 T C 2.192 176.868 174.700 -0.040 0.000 1.054 254 T CA 1.517 63.610 62.100 -0.012 0.000 1.135 254 T CB -0.242 68.649 68.868 0.039 0.000 0.869 254 T HN 0.632 nan 8.240 nan 0.000 0.466 255 G N 0.217 108.983 108.800 -0.057 0.000 2.920 255 G HA2 0.417 4.376 3.960 -0.002 0.000 0.208 255 G HA3 0.417 4.376 3.960 -0.002 0.000 0.208 255 G C 1.167 175.933 174.900 -0.224 0.000 1.159 255 G CA 0.028 45.059 45.100 -0.115 0.000 0.784 255 G HN 1.250 nan 8.290 nan 0.000 0.535 256 G N -0.401 108.271 108.800 -0.213 0.000 2.163 256 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.213 256 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.213 256 G C 0.573 175.286 174.900 -0.311 0.000 0.991 256 G CA 0.641 45.608 45.100 -0.221 0.000 0.653 256 G HN 1.387 nan 8.290 nan 0.000 0.518 257 S N -0.018 115.429 115.700 -0.421 0.000 2.632 257 S HA 0.612 5.081 4.470 -0.002 0.000 0.267 257 S C 1.901 176.359 174.600 -0.236 0.000 1.276 257 S CA 0.898 58.783 58.200 -0.525 0.000 0.998 257 S CB 1.505 64.138 63.200 -0.945 0.000 0.953 257 S HN 1.538 nan 8.310 nan 0.000 0.547 258 S N 1.143 116.752 115.700 -0.151 0.000 2.493 258 S HA 0.225 4.694 4.470 -0.002 0.000 0.243 258 S C 1.539 176.154 174.600 0.025 0.000 0.991 258 S CA 0.630 58.819 58.200 -0.018 0.000 0.957 258 S CB -1.714 61.517 63.200 0.052 0.000 0.756 258 S HN 2.074 nan 8.310 nan 0.000 0.521 259 G N 0.865 109.676 108.800 0.019 0.000 2.650 259 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.264 259 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.264 259 G C 0.666 175.604 174.900 0.064 0.000 1.263 259 G CA 0.072 45.187 45.100 0.024 0.000 0.960 259 G HN 0.710 nan 8.290 nan 0.000 0.548 260 V N 2.345 122.258 119.914 -0.003 0.000 2.252 260 V HA -0.091 4.028 4.120 -0.002 0.000 0.249 260 V C 3.333 179.476 176.094 0.083 0.000 1.056 260 V CA 3.641 65.931 62.300 -0.018 0.000 1.022 260 V CB -1.428 30.332 31.823 -0.105 0.000 0.641 260 V HN 1.611 nan 8.190 nan 0.000 0.445 261 G N -1.336 107.548 108.800 0.141 0.000 2.505 261 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.220 261 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.220 261 G C 1.606 176.609 174.900 0.172 0.000 1.145 261 G CA 1.285 46.471 45.100 0.143 0.000 0.761 261 G HN 0.534 nan 8.290 nan 0.000 0.571 262 F N 0.711 120.681 119.950 0.032 0.000 2.259 262 F HA 0.159 4.685 4.527 -0.002 0.000 0.298 262 F C 2.445 178.295 175.800 0.083 0.000 1.088 262 F CA 0.644 58.670 58.000 0.044 0.000 1.358 262 F CB 0.062 39.067 39.000 0.009 0.000 1.040 262 F HN 0.051 nan 8.300 nan 0.000 0.505 263 L N -0.156 121.146 121.223 0.132 0.000 2.005 263 L HA -0.236 4.103 4.340 -0.002 0.000 0.207 263 L C 2.463 179.345 176.870 0.019 0.000 1.072 263 L CA 1.477 56.355 54.840 0.063 0.000 0.744 263 L CB -1.019 41.083 42.059 0.073 0.000 0.895 263 L HN 0.103 nan 8.230 nan 0.000 0.433 264 Q N -0.298 119.518 119.800 0.027 0.000 2.173 264 Q HA -0.302 4.037 4.340 -0.002 0.000 0.208 264 Q C 2.307 178.307 176.000 0.001 0.000 0.989 264 Q CA 1.763 57.583 55.803 0.028 0.000 0.872 264 Q CB -0.123 28.643 28.738 0.047 0.000 0.909 264 Q HN 0.486 nan 8.270 nan 0.000 0.420 265 Q N -0.640 119.143 119.800 -0.028 0.000 2.077 265 Q HA -0.240 4.099 4.340 -0.002 0.000 0.206 265 Q C 2.091 178.038 176.000 -0.090 0.000 0.989 265 Q CA 1.471 57.233 55.803 -0.068 0.000 0.853 265 Q CB -0.230 28.442 28.738 -0.111 0.000 0.907 265 Q HN 0.456 nan 8.270 nan 0.000 0.418 266 A N 0.669 123.430 122.820 -0.099 0.000 1.873 266 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 266 A C 2.026 179.595 177.584 -0.026 0.000 1.186 266 A CA 1.061 53.068 52.037 -0.050 0.000 0.616 266 A CB -0.702 18.319 19.000 0.035 0.000 0.823 266 A HN 0.321 nan 8.150 nan 0.000 0.442 267 L N -0.704 120.527 121.223 0.014 0.000 2.261 267 L HA -0.211 4.128 4.340 -0.002 0.000 0.216 267 L C 2.800 179.633 176.870 -0.062 0.000 1.114 267 L CA 0.861 55.708 54.840 0.011 0.000 0.777 267 L CB -0.334 41.763 42.059 0.063 0.000 0.910 267 L HN 0.457 nan 8.230 nan 0.000 0.440 268 A N -0.544 122.233 122.820 -0.073 0.000 2.072 268 A HA 0.150 4.469 4.320 -0.002 0.000 0.216 268 A C 1.138 178.637 177.584 -0.142 0.000 1.156 268 A CA 0.057 52.039 52.037 -0.091 0.000 0.701 268 A CB -0.208 18.755 19.000 -0.061 0.000 0.816 268 A HN 0.231 nan 8.150 nan 0.000 0.458 269 L N 0.191 121.308 121.223 -0.177 0.000 2.439 269 L HA 0.292 4.631 4.340 -0.002 0.000 0.269 269 L C 0.525 177.160 176.870 -0.392 0.000 1.179 269 L CA -0.126 54.560 54.840 -0.255 0.000 0.828 269 L CB 0.839 42.731 42.059 -0.278 0.000 1.106 269 L HN 0.107 nan 8.230 nan 0.000 0.467 270 T N 0.430 114.749 114.554 -0.392 0.000 2.856 270 T HA 0.424 4.773 4.350 -0.002 0.000 0.283 270 T C 0.615 175.005 174.700 -0.516 0.000 1.008 270 T CA -0.383 61.443 62.100 -0.457 0.000 0.997 270 T CB 0.724 69.408 68.868 -0.306 0.000 0.992 270 T HN 0.327 nan 8.240 nan 0.000 0.454 271 F N 2.616 122.241 119.950 -0.541 0.000 2.219 271 F HA 0.364 4.890 4.527 -0.002 0.000 0.294 271 F C 0.610 175.995 175.800 -0.690 0.000 1.086 271 F CA 0.198 57.726 58.000 -0.787 0.000 1.330 271 F CB 0.153 38.282 39.000 -1.451 0.000 1.047 271 F HN 0.491 nan 8.300 nan 0.000 0.495 272 F N 0.519 120.398 119.950 -0.119 0.000 2.531 272 F HA 0.396 4.922 4.527 -0.001 0.000 0.333 272 F C -1.894 173.866 175.800 -0.068 0.000 1.292 272 F CA -3.591 54.111 58.000 -0.496 0.000 1.184 272 F CB -0.418 38.212 39.000 -0.616 0.000 1.426 272 F HN -0.218 nan 8.300 nan 0.000 0.559 273 P HA -0.143 nan 4.420 nan 0.000 0.216 273 P C 0.979 178.414 177.300 0.226 0.000 1.153 273 P CA 1.569 64.789 63.100 0.199 0.000 0.848 273 P CB 0.486 32.293 31.700 0.178 0.000 0.787 274 E N 0.171 120.525 120.200 0.257 0.000 2.110 274 E HA -0.107 4.243 4.350 -0.002 0.000 0.193 274 E C 2.214 178.791 176.600 -0.039 0.000 0.988 274 E CA 0.852 57.374 56.400 0.204 0.000 0.804 274 E CB -1.191 28.747 29.700 0.395 0.000 0.745 274 E HN 0.232 nan 8.360 nan 0.000 0.458 275 L N -0.573 120.537 121.223 -0.189 0.000 2.083 275 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 275 L C 1.932 178.620 176.870 -0.303 0.000 1.083 275 L CA 1.024 55.633 54.840 -0.385 0.000 0.752 275 L CB -0.290 41.551 42.059 -0.364 0.000 0.899 275 L HN 0.128 nan 8.230 nan 0.000 0.433 276 F N -0.141 119.773 119.950 -0.059 0.000 2.219 276 F HA -0.127 4.399 4.527 -0.001 0.000 0.294 276 F C 2.349 178.127 175.800 -0.037 0.000 1.086 276 F CA 0.916 58.891 58.000 -0.041 0.000 1.330 276 F CB -0.301 38.683 39.000 -0.027 0.000 1.047 276 F HN 0.046 nan 8.300 nan 0.000 0.495 277 D N -0.162 120.329 120.400 0.151 0.000 2.221 277 D HA -0.161 4.478 4.640 -0.002 0.000 0.204 277 D C 2.332 178.662 176.300 0.051 0.000 0.982 277 D CA 1.005 55.065 54.000 0.099 0.000 0.857 277 D CB -0.380 40.489 40.800 0.114 0.000 0.934 277 D HN 0.186 nan 8.370 nan 0.000 0.475 278 V N 0.477 120.394 119.914 0.005 0.000 3.129 278 V HA -0.114 4.005 4.120 -0.002 0.000 0.259 278 V C 2.026 178.071 176.094 -0.081 0.000 1.116 278 V CA 0.835 63.129 62.300 -0.010 0.000 1.127 278 V CB -0.146 31.704 31.823 0.045 0.000 0.742 278 V HN -0.065 nan 8.190 nan 0.000 0.474 279 R N 0.064 120.494 120.500 -0.117 0.000 2.154 279 R HA -0.166 4.173 4.340 -0.002 0.000 0.248 279 R C 2.280 178.555 176.300 -0.041 0.000 1.155 279 R CA 2.260 58.296 56.100 -0.105 0.000 0.979 279 R CB -1.224 29.041 30.300 -0.058 0.000 0.869 279 R HN 0.479 nan 8.270 nan 0.000 0.452 280 T N -0.922 113.627 114.554 -0.009 0.000 2.904 280 T HA -0.061 4.288 4.350 -0.002 0.000 0.267 280 T C 1.625 176.333 174.700 0.012 0.000 1.059 280 T CA 1.492 63.598 62.100 0.011 0.000 1.137 280 T CB -0.066 68.818 68.868 0.026 0.000 0.879 280 T HN 0.499 nan 8.240 nan 0.000 0.467 281 S N -0.308 115.399 115.700 0.012 0.000 2.506 281 S HA 0.198 4.667 4.470 -0.002 0.000 0.219 281 S C 0.743 175.356 174.600 0.022 0.000 1.031 281 S CA -0.335 57.880 58.200 0.025 0.000 0.911 281 S CB -0.181 63.044 63.200 0.042 0.000 0.812 281 S HN 0.127 nan 8.310 nan 0.000 0.497 282 V N 2.895 122.810 119.914 0.001 0.000 2.509 282 V HA 0.509 4.628 4.120 -0.002 0.000 0.297 282 V C 0.973 177.076 176.094 0.015 0.000 1.014 282 V CA 1.323 63.623 62.300 -0.000 0.000 1.127 282 V CB -0.219 31.555 31.823 -0.082 0.000 0.925 282 V HN 0.868 nan 8.190 nan 0.000 0.480 283 G N 0.000 108.821 108.800 0.036 0.000 5.446 283 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 283 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 283 G CA 0.000 45.121 45.100 0.036 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925