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 2gra_1_A DATA FIRST_RESID -1 DATA SEQUENCE RGMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE 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 -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.267 176.300 -0.055 0.000 0.893 -1 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 -1 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 0 G N 0.903 109.665 108.800 -0.064 0.000 3.277 0 G HA2 0.189 4.149 3.960 -0.000 0.000 0.243 0 G HA3 0.189 4.149 3.960 -0.000 0.000 0.243 0 G C 0.303 175.145 174.900 -0.095 0.000 1.107 0 G CA -0.304 44.753 45.100 -0.072 0.000 0.771 0 G HN -0.053 nan 8.290 nan 0.000 0.544 1 M N 2.300 121.840 119.600 -0.099 0.000 2.219 1 M HA 0.369 4.849 4.480 -0.000 0.000 0.353 1 M C -0.672 175.546 176.300 -0.136 0.000 1.304 1 M CA 0.354 55.582 55.300 -0.119 0.000 1.115 1 M CB 0.678 33.206 32.600 -0.120 0.000 1.664 1 M HN 0.010 nan 8.290 nan 0.000 0.459 2 S N 3.769 119.374 115.700 -0.159 0.000 2.568 2 S HA 0.806 5.276 4.470 -0.000 0.000 0.302 2 S C -0.919 173.617 174.600 -0.105 0.000 1.082 2 S CA -0.915 57.176 58.200 -0.183 0.000 1.009 2 S CB 2.093 65.062 63.200 -0.385 0.000 1.069 2 S HN 0.632 nan 8.310 nan 0.000 0.500 3 V N 0.640 120.568 119.914 0.023 0.000 2.876 3 V HA 0.933 5.053 4.120 -0.000 0.000 0.312 3 V C 0.296 176.474 176.094 0.140 0.000 1.085 3 V CA -0.610 61.694 62.300 0.006 0.000 0.945 3 V CB 2.030 33.823 31.823 -0.050 0.000 1.017 3 V HN 1.058 nan 8.190 nan 0.000 0.428 4 G N 1.280 110.058 108.800 -0.037 0.000 2.660 4 G HA2 0.763 4.723 3.960 -0.000 0.000 0.294 4 G HA3 0.763 4.723 3.960 -0.000 0.000 0.294 4 G C -1.921 172.897 174.900 -0.137 0.000 1.369 4 G CA -0.477 44.635 45.100 0.020 0.000 0.912 4 G HN 0.360 nan 8.290 nan 0.000 0.479 5 F N 1.614 121.668 119.950 0.173 0.000 2.445 5 F HA 0.375 4.902 4.527 -0.000 0.000 0.348 5 F C 1.122 176.980 175.800 0.096 0.000 1.125 5 F CA -1.019 57.090 58.000 0.182 0.000 0.983 5 F CB 1.871 40.958 39.000 0.145 0.000 1.198 5 F HN 0.184 nan 8.300 nan 0.000 0.436 6 I N 1.788 122.485 120.570 0.212 0.000 2.614 6 I HA -0.070 4.100 4.170 -0.000 0.000 0.258 6 I C 1.803 178.001 176.117 0.134 0.000 1.189 6 I CA 0.861 62.238 61.300 0.129 0.000 1.462 6 I CB -1.258 36.786 38.000 0.073 0.000 1.092 6 I HN 0.705 nan 8.210 nan 0.000 0.442 7 G N -0.334 108.575 108.800 0.183 0.000 3.229 7 G HA2 0.541 4.501 3.960 -0.000 0.000 0.165 7 G HA3 0.541 4.501 3.960 -0.000 0.000 0.165 7 G C 0.004 174.967 174.900 0.106 0.000 1.753 7 G CA 0.903 46.082 45.100 0.131 0.000 1.054 7 G HN 0.554 nan 8.290 nan 0.000 0.544 8 A N -4.489 118.368 122.820 0.062 0.000 2.716 8 A HA 0.610 4.930 4.320 -0.000 0.000 0.266 8 A C 0.696 178.261 177.584 -0.030 0.000 1.015 8 A CA 0.765 52.795 52.037 -0.012 0.000 0.536 8 A CB -0.871 18.127 19.000 -0.004 0.000 1.635 8 A HN 2.708 nan 8.150 nan 0.000 0.783 9 G N -1.860 106.916 108.800 -0.040 0.000 2.499 9 G HA2 0.112 4.072 3.960 -0.000 0.000 0.232 9 G HA3 0.112 4.072 3.960 -0.000 0.000 0.232 9 G C 0.521 175.412 174.900 -0.015 0.000 1.251 9 G CA 0.981 46.059 45.100 -0.036 0.000 0.917 9 G HN 1.414 nan 8.290 nan 0.000 0.580 10 Q N -0.368 119.429 119.800 -0.004 0.000 1.864 10 Q HA 0.093 4.433 4.340 -0.000 0.000 0.219 10 Q C 2.921 178.926 176.000 0.009 0.000 0.975 10 Q CA 1.465 57.301 55.803 0.055 0.000 0.862 10 Q CB -0.949 27.795 28.738 0.010 0.000 0.913 10 Q HN 0.767 nan 8.270 nan 0.000 0.431 11 L N 0.671 121.862 121.223 -0.055 0.000 2.113 11 L HA -0.349 3.991 4.340 -0.000 0.000 0.221 11 L C 2.195 178.930 176.870 -0.225 0.000 1.084 11 L CA 1.981 56.750 54.840 -0.119 0.000 0.787 11 L CB -0.461 41.553 42.059 -0.075 0.000 0.893 11 L HN 0.317 nan 8.230 nan 0.000 0.440 12 A N -0.361 122.315 122.820 -0.240 0.000 1.828 12 A HA -0.309 4.010 4.320 -0.000 0.000 0.215 12 A C 2.079 179.271 177.584 -0.654 0.000 1.203 12 A CA 1.815 53.486 52.037 -0.610 0.000 0.614 12 A CB -1.288 17.445 19.000 -0.445 0.000 0.844 12 A HN 0.581 nan 8.150 nan 0.000 0.445 13 F N 1.382 121.067 119.950 -0.440 0.000 2.087 13 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 13 F C 2.431 178.068 175.800 -0.272 0.000 1.100 13 F CA 1.467 59.282 58.000 -0.310 0.000 1.226 13 F CB -0.838 38.044 39.000 -0.197 0.000 0.983 13 F HN 0.288 nan 8.300 nan 0.000 0.479 14 A N 1.255 123.736 122.820 -0.566 0.000 1.859 14 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 14 A C 2.405 179.633 177.584 -0.593 0.000 1.209 14 A CA 2.353 54.024 52.037 -0.609 0.000 0.639 14 A CB -1.415 17.404 19.000 -0.301 0.000 0.835 14 A HN 0.544 nan 8.150 nan 0.000 0.450 15 L N -1.031 119.859 121.223 -0.554 0.000 1.970 15 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 15 L C 3.167 179.673 176.870 -0.607 0.000 1.071 15 L CA 1.250 55.645 54.840 -0.741 0.000 0.751 15 L CB -0.849 40.817 42.059 -0.655 0.000 0.889 15 L HN 0.498 nan 8.230 nan 0.000 0.432 16 A N 0.337 122.922 122.820 -0.391 0.000 1.894 16 A HA -0.394 3.925 4.320 -0.000 0.000 0.220 16 A C 2.265 179.796 177.584 -0.088 0.000 1.237 16 A CA 2.775 54.759 52.037 -0.089 0.000 0.660 16 A CB -0.760 18.105 19.000 -0.226 0.000 0.835 16 A HN 0.304 nan 8.150 nan 0.000 0.461 17 K N -0.792 119.400 120.400 -0.346 0.000 2.001 17 K HA -0.109 4.211 4.320 -0.000 0.000 0.214 17 K C 1.960 178.456 176.600 -0.173 0.000 1.050 17 K CA 2.100 58.193 56.287 -0.324 0.000 0.934 17 K CB -1.107 30.977 32.500 -0.693 0.000 0.718 17 K HN 0.399 nan 8.250 nan 0.000 0.443 18 G N -1.157 107.497 108.800 -0.244 0.000 2.509 18 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 18 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 18 G C 1.438 176.371 174.900 0.055 0.000 1.124 18 G CA 0.402 45.425 45.100 -0.130 0.000 0.776 18 G HN 0.310 nan 8.290 nan 0.000 0.547 19 F N 1.409 121.358 119.950 -0.001 0.000 2.074 19 F HA -0.099 4.427 4.527 -0.000 0.000 0.293 19 F C 3.311 179.142 175.800 0.050 0.000 1.116 19 F CA 1.283 59.314 58.000 0.052 0.000 1.212 19 F CB -0.306 38.763 39.000 0.115 0.000 0.998 19 F HN 0.222 nan 8.300 nan 0.000 0.471 20 T N -1.228 113.481 114.554 0.258 0.000 2.788 20 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 20 T C 1.946 176.715 174.700 0.116 0.000 1.044 20 T CA 0.954 63.152 62.100 0.162 0.000 1.139 20 T CB -0.786 68.162 68.868 0.133 0.000 0.867 20 T HN 0.223 nan 8.240 nan 0.000 0.454 21 A N 2.283 125.158 122.820 0.092 0.000 1.883 21 A HA 0.248 4.567 4.320 -0.000 0.000 0.217 21 A C 2.797 180.426 177.584 0.075 0.000 1.186 21 A CA 2.037 54.110 52.037 0.059 0.000 0.624 21 A CB -1.481 17.532 19.000 0.022 0.000 0.822 21 A HN 0.875 nan 8.150 nan 0.000 0.444 22 A N -1.446 121.440 122.820 0.109 0.000 2.225 22 A HA 0.322 4.642 4.320 -0.000 0.000 0.215 22 A C 1.962 179.599 177.584 0.088 0.000 1.164 22 A CA 1.414 53.516 52.037 0.109 0.000 0.710 22 A CB -1.371 17.726 19.000 0.163 0.000 0.780 22 A HN 2.020 nan 8.150 nan 0.000 0.473 23 G N -1.715 107.138 108.800 0.088 0.000 2.258 23 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.274 23 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.274 23 G C 0.772 175.708 174.900 0.060 0.000 1.021 23 G CA 0.610 45.752 45.100 0.071 0.000 0.798 23 G HN 0.701 nan 8.290 nan 0.000 0.507 24 V N -1.286 118.668 119.914 0.066 0.000 2.725 24 V HA 0.385 4.505 4.120 -0.000 0.000 0.247 24 V C 1.162 177.256 176.094 0.001 0.000 1.058 24 V CA 1.738 64.053 62.300 0.025 0.000 1.080 24 V CB 0.132 31.961 31.823 0.010 0.000 0.713 24 V HN 0.484 nan 8.190 nan 0.000 0.465 25 L N -0.710 120.531 121.223 0.030 0.000 2.283 25 L HA 0.867 5.206 4.340 -0.000 0.000 0.259 25 L C -0.361 176.562 176.870 0.089 0.000 1.027 25 L CA -0.790 54.067 54.840 0.028 0.000 0.828 25 L CB 1.687 43.746 42.059 -0.001 0.000 1.380 25 L HN -0.008 nan 8.230 nan 0.000 0.425 26 A N 1.247 124.125 122.820 0.096 0.000 2.301 26 A HA 0.670 4.990 4.320 -0.000 0.000 0.312 26 A C 0.989 178.716 177.584 0.238 0.000 1.182 26 A CA 0.082 52.235 52.037 0.194 0.000 0.826 26 A CB 0.739 19.890 19.000 0.252 0.000 1.134 26 A HN 1.239 nan 8.150 nan 0.000 0.501 27 A N 1.802 124.786 122.820 0.273 0.000 1.884 27 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 27 A C 1.835 179.588 177.584 0.282 0.000 1.197 27 A CA 2.290 54.472 52.037 0.242 0.000 0.637 27 A CB -1.123 17.988 19.000 0.184 0.000 0.827 27 A HN 1.214 nan 8.150 nan 0.000 0.450 28 H N -1.003 118.132 119.070 0.108 0.000 2.546 28 H HA 0.108 4.663 4.556 -0.000 0.000 0.277 28 H C 1.230 176.662 175.328 0.173 0.000 1.004 28 H CA 1.358 57.476 56.048 0.117 0.000 1.231 28 H CB -0.398 29.417 29.762 0.089 0.000 1.382 28 H HN 0.505 nan 8.280 nan 0.000 0.580 29 K N 0.664 120.976 120.400 -0.146 0.000 2.551 29 K HA 0.269 4.588 4.320 -0.000 0.000 0.204 29 K C -0.360 176.352 176.600 0.187 0.000 1.033 29 K CA -0.097 56.121 56.287 -0.115 0.000 1.187 29 K CB 0.146 32.529 32.500 -0.195 0.000 0.900 29 K HN 0.251 nan 8.250 nan 0.000 0.499 30 I N 0.345 121.073 120.570 0.263 0.000 2.785 30 I HA 0.411 4.581 4.170 -0.000 0.000 0.302 30 I C -0.689 175.466 176.117 0.063 0.000 1.069 30 I CA -1.129 60.350 61.300 0.298 0.000 1.045 30 I CB 2.151 40.349 38.000 0.331 0.000 1.236 30 I HN -0.033 nan 8.210 nan 0.000 0.429 31 M N 4.034 123.607 119.600 -0.046 0.000 2.365 31 M HA 0.783 5.263 4.480 -0.000 0.000 0.287 31 M C -2.154 174.188 176.300 0.070 0.000 1.154 31 M CA -0.291 54.868 55.300 -0.234 0.000 0.941 31 M CB 2.312 34.361 32.600 -0.919 0.000 1.704 31 M HN 0.759 nan 8.290 nan 0.000 0.479 32 A N 2.293 125.168 122.820 0.092 0.000 2.486 32 A HA 0.772 5.092 4.320 -0.000 0.000 0.300 32 A C -0.814 176.813 177.584 0.073 0.000 1.048 32 A CA -0.639 51.496 52.037 0.163 0.000 0.696 32 A CB 1.608 20.729 19.000 0.200 0.000 1.278 32 A HN 0.854 nan 8.150 nan 0.000 0.405 33 S N 1.267 117.014 115.700 0.078 0.000 2.528 33 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 33 S C 0.380 174.992 174.600 0.020 0.000 1.297 33 S CA 0.162 58.386 58.200 0.040 0.000 1.052 33 S CB 0.833 64.062 63.200 0.049 0.000 0.917 33 S HN 1.587 nan 8.310 nan 0.000 0.492 34 S N 1.569 117.263 115.700 -0.010 0.000 3.315 34 S HA 0.369 4.839 4.470 -0.000 0.000 0.195 34 S C -2.829 171.752 174.600 -0.031 0.000 1.394 34 S CA -1.399 56.788 58.200 -0.022 0.000 0.983 34 S CB -0.502 62.679 63.200 -0.033 0.000 1.370 34 S HN 0.492 nan 8.310 nan 0.000 0.491 35 P HA 0.192 nan 4.420 nan 0.000 0.266 35 P C 0.491 177.775 177.300 -0.026 0.000 1.215 35 P CA 0.619 63.706 63.100 -0.022 0.000 0.763 35 P CB 0.358 32.053 31.700 -0.008 0.000 0.806 36 D N 2.090 122.470 120.400 -0.033 0.000 3.177 36 D HA -0.233 4.407 4.640 -0.000 0.000 0.179 36 D C 0.129 176.408 176.300 -0.034 0.000 1.613 36 D CA 1.736 55.718 54.000 -0.031 0.000 2.105 36 D CB -0.954 39.831 40.800 -0.024 0.000 1.351 36 D HN 0.537 nan 8.370 nan 0.000 0.417 37 M N 0.041 119.619 119.600 -0.036 0.000 4.046 37 M HA -0.126 4.353 4.480 -0.000 0.000 0.157 37 M C -1.431 174.842 176.300 -0.044 0.000 1.532 37 M CA 0.613 55.889 55.300 -0.041 0.000 1.097 37 M CB -0.349 32.227 32.600 -0.041 0.000 1.346 37 M HN -0.045 nan 8.290 nan 0.000 0.191 38 D N 6.254 126.622 120.400 -0.053 0.000 2.518 38 D HA 0.472 5.112 4.640 -0.000 0.000 0.230 38 D C 1.296 177.549 176.300 -0.078 0.000 1.138 38 D CA -0.469 53.495 54.000 -0.060 0.000 0.964 38 D CB 0.659 41.422 40.800 -0.063 0.000 1.011 38 D HN 0.642 nan 8.370 nan 0.000 0.517 39 L N 1.292 122.474 121.223 -0.069 0.000 2.412 39 L HA -0.462 3.878 4.340 -0.000 0.000 0.242 39 L C 2.500 179.306 176.870 -0.107 0.000 1.139 39 L CA 2.458 57.252 54.840 -0.076 0.000 0.818 39 L CB -1.237 40.782 42.059 -0.066 0.000 0.998 39 L HN 0.382 nan 8.230 nan 0.000 0.421 40 A N -0.886 121.862 122.820 -0.120 0.000 1.877 40 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 40 A C 2.097 179.534 177.584 -0.246 0.000 1.301 40 A CA 3.433 55.367 52.037 -0.172 0.000 0.699 40 A CB -1.454 17.451 19.000 -0.158 0.000 0.844 40 A HN 0.629 nan 8.150 nan 0.000 0.464 41 T N -0.379 114.035 114.554 -0.233 0.000 2.452 41 T HA -0.203 4.147 4.350 -0.000 0.000 0.251 41 T C 1.883 176.454 174.700 -0.215 0.000 1.232 41 T CA 2.493 64.435 62.100 -0.265 0.000 1.226 41 T CB -1.061 67.720 68.868 -0.146 0.000 0.864 41 T HN 0.249 nan 8.240 nan 0.000 0.399 42 V N 1.262 121.100 119.914 -0.127 0.000 2.223 42 V HA -0.266 3.854 4.120 -0.000 0.000 0.253 42 V C 2.706 178.746 176.094 -0.090 0.000 1.061 42 V CA 2.493 64.741 62.300 -0.086 0.000 1.035 42 V CB -1.360 30.425 31.823 -0.063 0.000 0.653 42 V HN 0.659 nan 8.190 nan 0.000 0.454 43 S N -0.280 115.363 115.700 -0.095 0.000 2.381 43 S HA -0.328 4.142 4.470 -0.000 0.000 0.230 43 S C 2.083 176.624 174.600 -0.098 0.000 1.052 43 S CA 2.382 60.532 58.200 -0.083 0.000 1.068 43 S CB -0.623 62.526 63.200 -0.084 0.000 0.918 43 S HN 0.752 nan 8.310 nan 0.000 0.448 44 A N 1.629 124.344 122.820 -0.174 0.000 1.859 44 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 44 A C 2.274 179.809 177.584 -0.081 0.000 1.209 44 A CA 2.076 53.980 52.037 -0.222 0.000 0.639 44 A CB -1.235 17.416 19.000 -0.582 0.000 0.835 44 A HN 0.617 nan 8.150 nan 0.000 0.450 45 L N -1.244 119.949 121.223 -0.051 0.000 2.043 45 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 45 L C 2.892 179.785 176.870 0.039 0.000 1.075 45 L CA 1.820 56.695 54.840 0.058 0.000 0.752 45 L CB -0.629 41.452 42.059 0.038 0.000 0.891 45 L HN 0.371 nan 8.230 nan 0.000 0.432 46 R N 0.381 120.883 120.500 0.003 0.000 2.088 46 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 46 R C 2.265 178.576 176.300 0.018 0.000 1.136 46 R CA 1.543 57.648 56.100 0.009 0.000 0.926 46 R CB -0.364 29.931 30.300 -0.009 0.000 0.837 46 R HN 0.260 nan 8.270 nan 0.000 0.429 47 K N 0.449 120.851 120.400 0.004 0.000 2.585 47 K HA -0.089 4.231 4.320 -0.000 0.000 0.194 47 K C 1.887 178.508 176.600 0.035 0.000 1.037 47 K CA 0.563 56.857 56.287 0.011 0.000 0.964 47 K CB 0.059 32.556 32.500 -0.005 0.000 0.787 47 K HN 0.188 nan 8.250 nan 0.000 0.488 48 M N -1.402 118.232 119.600 0.056 0.000 2.287 48 M HA -0.017 4.463 4.480 -0.000 0.000 0.266 48 M C 0.826 177.177 176.300 0.084 0.000 1.079 48 M CA 1.693 57.047 55.300 0.090 0.000 1.146 48 M CB 0.658 33.342 32.600 0.140 0.000 1.374 48 M HN 0.252 nan 8.290 nan 0.000 0.435 49 G N 0.269 109.116 108.800 0.079 0.000 2.159 49 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.170 49 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.170 49 G C -0.284 174.693 174.900 0.128 0.000 1.007 49 G CA -0.078 45.075 45.100 0.089 0.000 0.672 49 G HN 0.339 nan 8.290 nan 0.000 0.507 50 V N 1.143 121.127 119.914 0.116 0.000 2.567 50 V HA 0.394 4.514 4.120 -0.000 0.000 0.289 50 V C 0.822 176.968 176.094 0.085 0.000 1.049 50 V CA -0.687 61.688 62.300 0.125 0.000 0.969 50 V CB 1.639 33.536 31.823 0.123 0.000 0.995 50 V HN 0.266 nan 8.190 nan 0.000 0.471 51 K N 4.982 125.423 120.400 0.068 0.000 2.382 51 K HA 0.341 4.661 4.320 -0.000 0.000 0.286 51 K C -0.948 175.645 176.600 -0.011 0.000 1.062 51 K CA 0.156 56.455 56.287 0.019 0.000 1.000 51 K CB 0.111 32.594 32.500 -0.029 0.000 0.954 51 K HN 0.459 nan 8.250 nan 0.000 0.470 52 L N 2.996 124.223 121.223 0.006 0.000 2.298 52 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 52 L C 0.158 177.025 176.870 -0.006 0.000 1.013 52 L CA -0.616 54.224 54.840 0.001 0.000 0.824 52 L CB 1.711 43.770 42.059 0.001 0.000 1.221 52 L HN 0.532 nan 8.230 nan 0.000 0.418 53 T N 2.910 117.460 114.554 -0.007 0.000 2.887 53 T HA 0.474 4.824 4.350 -0.000 0.000 0.288 53 T C -1.955 172.715 174.700 -0.049 0.000 1.021 53 T CA -1.875 60.218 62.100 -0.011 0.000 1.000 53 T CB 2.042 70.929 68.868 0.033 0.000 1.034 53 T HN 0.371 nan 8.240 nan 0.000 0.467 54 P HA 0.023 nan 4.420 nan 0.000 0.233 54 P C -0.081 177.062 177.300 -0.262 0.000 1.167 54 P CA 0.501 63.465 63.100 -0.227 0.000 0.770 54 P CB 0.064 31.564 31.700 -0.332 0.000 0.837 55 H N 1.984 121.062 119.070 0.014 0.000 2.741 55 H HA 0.122 4.678 4.556 -0.000 0.000 0.282 55 H C 1.043 176.380 175.328 0.016 0.000 1.122 55 H CA -0.356 55.701 56.048 0.015 0.000 1.293 55 H CB 0.018 29.789 29.762 0.016 0.000 1.415 55 H HN 0.216 nan 8.280 nan 0.000 0.472 56 N N 2.222 120.995 118.700 0.122 0.000 2.530 56 N HA -0.067 4.672 4.740 -0.000 0.000 0.216 56 N C 0.258 175.808 175.510 0.066 0.000 1.315 56 N CA 0.082 53.179 53.050 0.078 0.000 0.858 56 N CB 0.295 38.818 38.487 0.059 0.000 1.138 56 N HN 0.340 nan 8.380 nan 0.000 0.473 57 K N 0.674 121.126 120.400 0.087 0.000 2.410 57 K HA 0.172 4.492 4.320 -0.000 0.000 0.204 57 K C 1.640 178.272 176.600 0.054 0.000 1.268 57 K CA 0.276 56.591 56.287 0.047 0.000 0.896 57 K CB 0.105 32.618 32.500 0.022 0.000 1.401 57 K HN 0.078 nan 8.250 nan 0.000 0.479 58 E N 0.894 121.143 120.200 0.080 0.000 2.160 58 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 58 E C 1.386 178.042 176.600 0.094 0.000 0.991 58 E CA 1.539 57.989 56.400 0.083 0.000 0.810 58 E CB -0.271 29.490 29.700 0.101 0.000 0.742 58 E HN 0.242 nan 8.360 nan 0.000 0.466 59 T N 1.242 115.839 114.554 0.072 0.000 2.674 59 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 59 T C 2.179 176.929 174.700 0.083 0.000 1.039 59 T CA 1.470 63.603 62.100 0.055 0.000 1.150 59 T CB -0.321 68.574 68.868 0.046 0.000 0.864 59 T HN 0.006 nan 8.240 nan 0.000 0.427 60 V N 1.862 121.802 119.914 0.043 0.000 2.439 60 V HA -0.280 3.840 4.120 -0.000 0.000 0.253 60 V C 2.473 178.619 176.094 0.087 0.000 1.074 60 V CA 1.774 64.077 62.300 0.006 0.000 1.076 60 V CB -0.845 30.966 31.823 -0.020 0.000 0.664 60 V HN 0.573 nan 8.190 nan 0.000 0.461 61 Q N -0.927 118.938 119.800 0.109 0.000 2.089 61 Q HA -0.113 4.227 4.340 -0.000 0.000 0.195 61 Q C 2.383 178.459 176.000 0.128 0.000 0.963 61 Q CA 1.163 57.035 55.803 0.115 0.000 0.834 61 Q CB -0.405 28.381 28.738 0.080 0.000 0.906 61 Q HN 0.751 nan 8.270 nan 0.000 0.452 62 H N 1.744 120.835 119.070 0.034 0.000 2.489 62 H HA -0.043 4.513 4.556 -0.000 0.000 0.295 62 H C 0.042 175.378 175.328 0.013 0.000 1.082 62 H CA 1.363 57.424 56.048 0.022 0.000 1.295 62 H CB 0.143 29.923 29.762 0.030 0.000 1.380 62 H HN 0.122 nan 8.280 nan 0.000 0.548 63 S N 0.427 116.262 115.700 0.224 0.000 2.438 63 S HA 0.128 4.597 4.470 -0.000 0.000 0.293 63 S C 0.591 175.227 174.600 0.060 0.000 1.141 63 S CA -0.758 57.517 58.200 0.125 0.000 1.080 63 S CB 1.554 64.814 63.200 0.100 0.000 0.978 63 S HN 0.222 nan 8.310 nan 0.000 0.479 64 D N 1.783 122.158 120.400 -0.042 0.000 2.224 64 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 64 D C -0.077 176.201 176.300 -0.037 0.000 0.965 64 D CA 1.051 55.024 54.000 -0.045 0.000 0.852 64 D CB 0.403 41.138 40.800 -0.109 0.000 0.947 64 D HN 0.394 nan 8.370 nan 0.000 0.494 65 V N 1.723 121.558 119.914 -0.131 0.000 2.577 65 V HA 0.264 4.384 4.120 -0.000 0.000 0.303 65 V C -0.583 175.274 176.094 -0.394 0.000 1.042 65 V CA -0.842 61.291 62.300 -0.278 0.000 0.872 65 V CB 2.539 34.118 31.823 -0.407 0.000 0.998 65 V HN -0.099 nan 8.190 nan 0.000 0.423 66 L N 4.973 125.936 121.223 -0.433 0.000 2.307 66 L HA 0.671 5.010 4.340 -0.000 0.000 0.284 66 L C -1.061 175.530 176.870 -0.466 0.000 1.023 66 L CA 0.035 54.634 54.840 -0.401 0.000 0.810 66 L CB 1.205 43.069 42.059 -0.326 0.000 1.231 66 L HN 0.504 nan 8.230 nan 0.000 0.423 67 F N 5.321 125.134 119.950 -0.228 0.000 2.444 67 F HA 0.442 4.969 4.527 -0.000 0.000 0.342 67 F C -0.229 175.554 175.800 -0.028 0.000 1.121 67 F CA -0.820 57.080 58.000 -0.168 0.000 0.997 67 F CB 1.392 40.154 39.000 -0.397 0.000 1.130 67 F HN 0.187 nan 8.300 nan 0.000 0.454 68 L N 4.807 126.174 121.223 0.240 0.000 2.282 68 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 68 L C 0.509 177.493 176.870 0.189 0.000 1.075 68 L CA -0.367 54.572 54.840 0.164 0.000 0.839 68 L CB 0.842 42.965 42.059 0.106 0.000 1.219 68 L HN 0.734 nan 8.230 nan 0.000 0.434 69 A N 3.875 126.817 122.820 0.203 0.000 2.842 69 A HA 0.461 4.781 4.320 -0.000 0.000 0.298 69 A C 0.261 177.909 177.584 0.106 0.000 1.293 69 A CA -0.333 51.805 52.037 0.167 0.000 0.959 69 A CB 0.034 19.168 19.000 0.223 0.000 1.119 69 A HN 0.470 nan 8.150 nan 0.000 0.564 70 V N -3.332 116.639 119.914 0.095 0.000 3.093 70 V HA 0.554 4.673 4.120 -0.000 0.000 0.320 70 V C -0.076 176.065 176.094 0.078 0.000 1.093 70 V CA -1.452 60.893 62.300 0.075 0.000 1.016 70 V CB 0.964 32.828 31.823 0.068 0.000 1.096 70 V HN 0.374 nan 8.190 nan 0.000 0.452 71 K N 1.946 122.402 120.400 0.094 0.000 2.469 71 K HA 0.173 4.493 4.320 -0.000 0.000 0.274 71 K C -1.947 174.744 176.600 0.152 0.000 0.983 71 K CA -0.602 55.756 56.287 0.119 0.000 0.974 71 K CB 0.098 32.729 32.500 0.218 0.000 0.913 71 K HN 0.463 nan 8.250 nan 0.000 0.493 72 P HA -0.221 nan 4.420 nan 0.000 0.215 72 P C 0.941 178.337 177.300 0.161 0.000 1.157 72 P CA 1.481 64.639 63.100 0.096 0.000 0.868 72 P CB -0.088 31.638 31.700 0.043 0.000 0.788 73 H N -2.135 116.916 119.070 -0.032 0.000 2.491 73 H HA -0.016 4.540 4.556 -0.000 0.000 0.290 73 H C 1.589 176.843 175.328 -0.124 0.000 1.050 73 H CA 0.279 56.288 56.048 -0.064 0.000 1.309 73 H CB -0.552 29.150 29.762 -0.100 0.000 1.392 73 H HN 0.020 nan 8.280 nan 0.000 0.554 74 I N 1.356 121.897 120.570 -0.048 0.000 2.233 74 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 74 I C 2.479 178.596 176.117 0.001 0.000 1.093 74 I CA 0.515 61.685 61.300 -0.216 0.000 1.380 74 I CB -0.787 37.160 38.000 -0.089 0.000 1.067 74 I HN 0.347 nan 8.210 nan 0.000 0.413 75 I N 1.314 121.924 120.570 0.068 0.000 2.267 75 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 75 I C -0.031 176.164 176.117 0.131 0.000 0.984 75 I CA 2.654 64.009 61.300 0.092 0.000 1.272 75 I CB -2.536 35.517 38.000 0.089 0.000 0.976 75 I HN 0.137 nan 8.210 nan 0.000 0.407 76 P HA -0.184 nan 4.420 nan 0.000 0.213 76 P C 1.661 179.111 177.300 0.249 0.000 1.170 76 P CA 1.435 64.675 63.100 0.233 0.000 0.902 76 P CB -0.285 31.616 31.700 0.334 0.000 0.789 77 F N -1.556 118.381 119.950 -0.021 0.000 2.667 77 F HA -0.075 4.452 4.527 -0.000 0.000 0.295 77 F C 1.894 177.679 175.800 -0.025 0.000 1.185 77 F CA 0.694 58.679 58.000 -0.025 0.000 1.479 77 F CB -1.245 37.725 39.000 -0.050 0.000 1.116 77 F HN 0.004 nan 8.300 nan 0.000 0.606 78 I N -2.070 118.583 120.570 0.138 0.000 3.534 78 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 78 I C 2.066 178.167 176.117 -0.027 0.000 1.136 78 I CA 0.090 61.421 61.300 0.052 0.000 1.475 78 I CB -0.406 37.623 38.000 0.049 0.000 1.526 78 I HN -0.147 nan 8.210 nan 0.000 0.454 79 L N 1.531 122.736 121.223 -0.029 0.000 2.103 79 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 79 L C 0.997 177.728 176.870 -0.231 0.000 1.080 79 L CA 1.538 56.313 54.840 -0.109 0.000 0.764 79 L CB -0.629 41.407 42.059 -0.038 0.000 0.890 79 L HN 0.396 nan 8.230 nan 0.000 0.435 80 D N -0.848 119.486 120.400 -0.110 0.000 2.370 80 D HA -0.052 4.588 4.640 -0.000 0.000 0.230 80 D C 1.364 177.629 176.300 -0.059 0.000 1.143 80 D CA 0.259 54.223 54.000 -0.060 0.000 0.834 80 D CB 0.473 41.315 40.800 0.069 0.000 0.944 80 D HN 0.472 nan 8.370 nan 0.000 0.504 81 E N 0.483 120.611 120.200 -0.120 0.000 2.639 81 E HA 0.017 4.367 4.350 -0.000 0.000 0.225 81 E C 0.884 177.424 176.600 -0.100 0.000 0.921 81 E CA -0.043 56.321 56.400 -0.060 0.000 1.184 81 E CB 1.011 30.705 29.700 -0.010 0.000 1.160 81 E HN 0.024 nan 8.360 nan 0.000 0.547 82 I N -0.435 120.015 120.570 -0.201 0.000 4.774 82 I HA 0.157 4.327 4.170 -0.000 0.000 0.330 82 I C 2.052 177.972 176.117 -0.328 0.000 1.287 82 I CA 0.887 62.072 61.300 -0.191 0.000 1.311 82 I CB -0.279 37.643 38.000 -0.129 0.000 1.315 82 I HN 0.081 nan 8.210 nan 0.000 0.459 83 G N 1.662 110.079 108.800 -0.639 0.000 2.550 83 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.222 83 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.222 83 G C 1.591 176.114 174.900 -0.627 0.000 1.113 83 G CA 1.159 45.708 45.100 -0.918 0.000 0.748 83 G HN 0.441 nan 8.290 nan 0.000 0.585 84 A N 0.268 122.819 122.820 -0.448 0.000 2.172 84 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 84 A C 1.594 179.220 177.584 0.070 0.000 1.154 84 A CA 1.704 53.843 52.037 0.170 0.000 0.701 84 A CB -0.019 19.136 19.000 0.259 0.000 0.789 84 A HN 0.277 nan 8.150 nan 0.000 0.465 85 D N -0.385 120.005 120.400 -0.017 0.000 2.395 85 D HA 0.141 4.781 4.640 -0.000 0.000 0.213 85 D C -0.066 176.286 176.300 0.087 0.000 1.110 85 D CA -0.128 53.889 54.000 0.029 0.000 0.835 85 D CB 0.194 40.998 40.800 0.007 0.000 0.965 85 D HN 0.240 nan 8.370 nan 0.000 0.505 86 I N 2.318 122.930 120.570 0.069 0.000 2.372 86 I HA 0.055 4.225 4.170 -0.000 0.000 0.298 86 I C 0.950 177.206 176.117 0.232 0.000 1.137 86 I CA -0.192 61.229 61.300 0.202 0.000 1.314 86 I CB -0.614 37.428 38.000 0.070 0.000 1.444 86 I HN -0.199 nan 8.210 nan 0.000 0.541 87 E N 3.791 124.121 120.200 0.216 0.000 2.349 87 E HA -0.016 4.334 4.350 -0.000 0.000 0.262 87 E C 0.418 176.905 176.600 -0.189 0.000 1.088 87 E CA -0.310 56.017 56.400 -0.123 0.000 0.899 87 E CB 1.342 30.860 29.700 -0.304 0.000 1.044 87 E HN 0.370 nan 8.360 nan 0.000 0.420 88 D N 1.248 121.567 120.400 -0.135 0.000 2.392 88 D HA -0.119 4.521 4.640 -0.000 0.000 0.228 88 D C 1.735 177.947 176.300 -0.147 0.000 1.003 88 D CA 0.759 54.698 54.000 -0.102 0.000 0.917 88 D CB 0.247 41.001 40.800 -0.077 0.000 0.890 88 D HN 0.426 nan 8.370 nan 0.000 0.532 89 R N -0.316 120.013 120.500 -0.284 0.000 2.052 89 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 89 R C 0.796 176.982 176.300 -0.190 0.000 1.145 89 R CA 0.583 56.528 56.100 -0.257 0.000 0.952 89 R CB -0.961 29.156 30.300 -0.305 0.000 0.847 89 R HN 0.239 nan 8.270 nan 0.000 0.431 90 H N 0.610 119.628 119.070 -0.086 0.000 2.671 90 H HA 0.437 4.993 4.556 -0.000 0.000 0.372 90 H C -0.035 175.225 175.328 -0.113 0.000 1.227 90 H CA -1.196 54.785 56.048 -0.112 0.000 1.426 90 H CB 0.393 30.084 29.762 -0.119 0.000 1.480 90 H HN 0.192 nan 8.280 nan 0.000 0.611 91 I N 0.805 121.386 120.570 0.019 0.000 2.441 91 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 91 I C -0.599 175.420 176.117 -0.163 0.000 0.994 91 I CA -1.365 59.891 61.300 -0.074 0.000 1.144 91 I CB 2.054 39.974 38.000 -0.133 0.000 1.314 91 I HN 0.279 nan 8.210 nan 0.000 0.445 92 V N 6.616 126.451 119.914 -0.133 0.000 2.350 92 V HA 0.258 4.378 4.120 -0.000 0.000 0.276 92 V C 0.000 176.022 176.094 -0.121 0.000 1.028 92 V CA -0.561 61.645 62.300 -0.155 0.000 0.860 92 V CB 1.552 33.312 31.823 -0.105 0.000 0.990 92 V HN 0.430 nan 8.190 nan 0.000 0.453 93 V N 4.502 124.323 119.914 -0.155 0.000 2.328 93 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 93 V C 0.377 176.546 176.094 0.126 0.000 1.021 93 V CA -0.223 62.063 62.300 -0.023 0.000 0.838 93 V CB 1.572 33.360 31.823 -0.057 0.000 0.999 93 V HN 0.840 nan 8.190 nan 0.000 0.447 94 S N 3.794 119.558 115.700 0.107 0.000 2.438 94 S HA 0.249 4.719 4.470 -0.000 0.000 0.293 94 S C 0.555 175.237 174.600 0.138 0.000 1.141 94 S CA -0.504 57.767 58.200 0.119 0.000 1.080 94 S CB 0.706 63.951 63.200 0.076 0.000 0.978 94 S HN 0.815 nan 8.310 nan 0.000 0.479 95 c N 4.112 122.800 118.600 0.147 0.000 3.183 95 c HA 0.543 5.112 4.570 -0.000 0.000 0.285 95 c C 1.433 175.571 174.090 0.080 0.000 1.313 95 c CA -0.370 56.027 56.329 0.113 0.000 1.711 95 c CB -1.603 40.965 42.510 0.098 0.000 2.135 95 c HN 0.985 nan 8.230 nan 0.000 0.651 96 A N 1.719 124.588 122.820 0.082 0.000 2.566 96 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 96 A C 0.756 178.373 177.584 0.054 0.000 1.056 96 A CA 0.674 52.750 52.037 0.065 0.000 0.757 96 A CB 0.009 19.051 19.000 0.071 0.000 0.979 96 A HN 0.700 nan 8.150 nan 0.000 0.508 97 A N 2.178 125.022 122.820 0.040 0.000 2.406 97 A HA 0.545 4.865 4.320 -0.000 0.000 0.243 97 A C 1.820 179.424 177.584 0.033 0.000 1.082 97 A CA 0.654 52.711 52.037 0.034 0.000 0.786 97 A CB -0.419 18.594 19.000 0.022 0.000 1.029 97 A HN 2.754 nan 8.150 nan 0.000 0.495 98 G N -0.477 108.342 108.800 0.032 0.000 2.674 98 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 98 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 98 G C 0.550 175.472 174.900 0.037 0.000 1.178 98 G CA 0.457 45.575 45.100 0.031 0.000 0.721 98 G HN 1.676 nan 8.290 nan 0.000 0.515 99 V N 2.942 122.882 119.914 0.044 0.000 2.644 99 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 99 V C 1.140 177.262 176.094 0.047 0.000 1.053 99 V CA 1.107 63.437 62.300 0.050 0.000 1.186 99 V CB 0.785 32.643 31.823 0.058 0.000 0.895 99 V HN 0.491 nan 8.190 nan 0.000 0.490 100 T N 5.980 120.560 114.554 0.043 0.000 2.913 100 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 100 T C 1.435 176.157 174.700 0.037 0.000 1.008 100 T CA -0.449 61.674 62.100 0.038 0.000 1.067 100 T CB 1.412 70.299 68.868 0.032 0.000 0.996 100 T HN 0.421 nan 8.240 nan 0.000 0.513 101 I N 1.219 121.807 120.570 0.031 0.000 2.113 101 I HA -0.203 3.967 4.170 -0.000 0.000 0.238 101 I C 2.843 178.971 176.117 0.018 0.000 1.070 101 I CA 1.263 62.578 61.300 0.024 0.000 1.332 101 I CB -0.679 37.330 38.000 0.015 0.000 1.044 101 I HN 0.747 nan 8.210 nan 0.000 0.402 102 S N 1.489 117.196 115.700 0.012 0.000 2.414 102 S HA -0.360 4.110 4.470 -0.000 0.000 0.238 102 S C 2.323 176.939 174.600 0.026 0.000 1.055 102 S CA 3.261 61.467 58.200 0.011 0.000 1.174 102 S CB -0.881 62.326 63.200 0.012 0.000 1.087 102 S HN 0.634 nan 8.310 nan 0.000 0.428 103 S N 1.410 117.130 115.700 0.033 0.000 2.409 103 S HA -0.189 4.281 4.470 -0.000 0.000 0.237 103 S C 1.839 176.469 174.600 0.050 0.000 1.060 103 S CA 1.937 60.163 58.200 0.043 0.000 1.052 103 S CB -1.062 62.166 63.200 0.047 0.000 0.871 103 S HN 0.687 nan 8.310 nan 0.000 0.465 104 I N 1.438 122.036 120.570 0.045 0.000 2.364 104 I HA -0.039 4.131 4.170 -0.000 0.000 0.241 104 I C 2.912 179.063 176.117 0.056 0.000 1.082 104 I CA 1.058 62.387 61.300 0.048 0.000 1.401 104 I CB -0.478 37.546 38.000 0.039 0.000 1.126 104 I HN 0.281 nan 8.210 nan 0.000 0.429 105 E N 1.681 121.911 120.200 0.049 0.000 2.035 105 E HA -0.237 4.112 4.350 -0.000 0.000 0.204 105 E C 0.816 177.468 176.600 0.087 0.000 1.025 105 E CA 1.322 57.764 56.400 0.070 0.000 0.835 105 E CB -0.238 29.474 29.700 0.019 0.000 0.764 105 E HN 0.415 nan 8.360 nan 0.000 0.457 106 K N 1.024 121.461 120.400 0.062 0.000 2.408 106 K HA 0.072 4.392 4.320 -0.000 0.000 0.231 106 K C 0.633 177.276 176.600 0.071 0.000 1.261 106 K CA 0.229 56.555 56.287 0.065 0.000 1.193 106 K CB 0.381 32.907 32.500 0.043 0.000 1.431 106 K HN 0.003 nan 8.250 nan 0.000 0.243 107 K N 0.118 120.576 120.400 0.097 0.000 1.480 107 K HA -0.022 4.297 4.320 -0.000 0.000 0.089 107 K C 0.483 177.194 176.600 0.184 0.000 2.329 107 K CA 0.156 56.511 56.287 0.115 0.000 1.050 107 K CB -0.110 32.446 32.500 0.092 0.000 2.578 107 K HN 0.288 nan 8.250 nan 0.000 0.366 108 L N 2.300 123.619 121.223 0.161 0.000 2.567 108 L HA 0.172 4.512 4.340 -0.000 0.000 0.225 108 L C 1.571 178.584 176.870 0.238 0.000 1.119 108 L CA 1.415 56.367 54.840 0.188 0.000 0.871 108 L CB 0.083 42.191 42.059 0.081 0.000 1.036 108 L HN 0.211 nan 8.230 nan 0.000 0.459 109 S N -0.935 114.876 115.700 0.184 0.000 2.428 109 S HA 0.033 4.503 4.470 -0.000 0.000 0.230 109 S C 1.736 176.407 174.600 0.119 0.000 1.014 109 S CA 0.468 58.754 58.200 0.143 0.000 0.957 109 S CB -0.578 62.694 63.200 0.120 0.000 0.784 109 S HN 0.344 nan 8.310 nan 0.000 0.499 110 A N -0.260 122.639 122.820 0.131 0.000 2.233 110 A HA 0.520 4.840 4.320 -0.000 0.000 0.230 110 A C 0.630 178.026 177.584 -0.313 0.000 1.347 110 A CA 0.076 52.080 52.037 -0.055 0.000 1.087 110 A CB -1.005 17.950 19.000 -0.076 0.000 0.871 110 A HN 0.573 nan 8.150 nan 0.000 0.519 111 F N -2.369 117.584 119.950 0.005 0.000 2.229 111 F HA 0.320 4.846 4.527 -0.000 0.000 0.319 111 F C 0.578 176.377 175.800 -0.001 0.000 0.865 111 F CA -0.211 57.790 58.000 0.003 0.000 1.087 111 F CB 0.509 39.514 39.000 0.008 0.000 1.159 111 F HN 0.093 nan 8.300 nan 0.000 0.669 112 R N 0.930 121.549 120.500 0.198 0.000 2.670 112 R HA 0.507 4.847 4.340 -0.000 0.000 0.289 112 R C -2.266 174.054 176.300 0.033 0.000 0.965 112 R CA -2.219 53.934 56.100 0.089 0.000 0.899 112 R CB 1.451 31.800 30.300 0.081 0.000 1.173 112 R HN -0.234 nan 8.270 nan 0.000 0.456 113 P HA -0.038 nan 4.420 nan 0.000 0.214 113 P C -0.764 176.451 177.300 -0.141 0.000 1.163 113 P CA 1.228 64.295 63.100 -0.055 0.000 0.883 113 P CB 0.336 31.995 31.700 -0.067 0.000 0.788 114 A N -0.439 122.219 122.820 -0.268 0.000 2.586 114 A HA 0.459 4.779 4.320 -0.000 0.000 0.320 114 A C -2.572 174.805 177.584 -0.345 0.000 1.281 114 A CA -1.505 50.092 52.037 -0.733 0.000 0.775 114 A CB 0.284 18.745 19.000 -0.898 0.000 1.122 114 A HN 0.013 nan 8.150 nan 0.000 0.470 115 P HA 0.265 nan 4.420 nan 0.000 0.281 115 P C -0.753 176.666 177.300 0.199 0.000 1.252 115 P CA -0.166 63.005 63.100 0.119 0.000 0.778 115 P CB 0.889 32.674 31.700 0.143 0.000 0.895 116 R N 1.879 122.442 120.500 0.105 0.000 2.205 116 R HA 0.526 4.866 4.340 -0.000 0.000 0.342 116 R C -0.171 176.151 176.300 0.038 0.000 1.058 116 R CA -0.613 55.538 56.100 0.086 0.000 0.904 116 R CB 0.881 31.205 30.300 0.039 0.000 1.089 116 R HN 0.311 nan 8.270 nan 0.000 0.471 117 V N 5.430 125.363 119.914 0.030 0.000 3.049 117 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 117 V C -1.250 174.836 176.094 -0.015 0.000 1.148 117 V CA -0.892 61.406 62.300 -0.003 0.000 0.990 117 V CB 2.287 34.117 31.823 0.012 0.000 1.039 117 V HN 0.709 nan 8.190 nan 0.000 0.430 118 I N 2.458 123.014 120.570 -0.022 0.000 2.619 118 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 118 I C -0.607 175.535 176.117 0.042 0.000 1.100 118 I CA -0.939 60.357 61.300 -0.007 0.000 1.043 118 I CB 1.925 39.876 38.000 -0.082 0.000 1.239 118 I HN 0.701 nan 8.210 nan 0.000 0.420 119 R N 4.196 124.744 120.500 0.079 0.000 2.390 119 R HA 0.608 4.948 4.340 -0.000 0.000 0.291 119 R C -0.745 175.644 176.300 0.149 0.000 1.070 119 R CA -0.204 55.956 56.100 0.100 0.000 1.014 119 R CB 1.265 31.616 30.300 0.085 0.000 1.007 119 R HN 0.963 nan 8.270 nan 0.000 0.466 120 c N 5.303 123.992 118.600 0.148 0.000 2.667 120 c HA 0.804 5.374 4.570 -0.000 0.000 0.323 120 c C -1.269 172.894 174.090 0.121 0.000 1.214 120 c CA -0.816 55.617 56.329 0.174 0.000 1.721 120 c CB 1.900 44.540 42.510 0.217 0.000 2.275 120 c HN 0.804 nan 8.230 nan 0.000 0.491 121 M N 3.781 123.444 119.600 0.106 0.000 2.274 121 M HA 0.453 4.933 4.480 -0.000 0.000 0.272 121 M C -0.406 175.923 176.300 0.048 0.000 1.053 121 M CA 0.181 55.519 55.300 0.063 0.000 0.978 121 M CB 1.569 34.200 32.600 0.053 0.000 1.836 121 M HN 1.106 nan 8.290 nan 0.000 0.484 122 T N 2.587 117.154 114.554 0.021 0.000 2.538 122 T HA 0.730 5.079 4.350 -0.000 0.000 0.216 122 T C -0.921 173.773 174.700 -0.010 0.000 0.763 122 T CA -0.747 61.355 62.100 0.005 0.000 1.313 122 T CB 1.628 70.478 68.868 -0.031 0.000 1.592 122 T HN 0.782 nan 8.240 nan 0.000 0.466 123 N N -0.573 118.110 118.700 -0.030 0.000 4.451 123 N HA 0.101 4.841 4.740 -0.000 0.000 0.195 123 N C 0.547 176.036 175.510 -0.036 0.000 1.087 123 N CA 0.041 53.076 53.050 -0.026 0.000 1.025 123 N CB 0.738 39.218 38.487 -0.012 0.000 1.603 123 N HN 0.560 nan 8.380 nan 0.000 0.631 124 T N -2.008 112.530 114.554 -0.027 0.000 2.701 124 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 124 T C -0.585 174.103 174.700 -0.020 0.000 1.032 124 T CA 2.030 64.111 62.100 -0.032 0.000 1.158 124 T CB -1.819 67.046 68.868 -0.005 0.000 0.854 124 T HN 0.595 nan 8.240 nan 0.000 0.463 125 P HA -0.037 nan 4.420 nan 0.000 0.223 125 P C 1.629 178.913 177.300 -0.026 0.000 1.140 125 P CA 0.414 63.530 63.100 0.026 0.000 0.783 125 P CB -0.356 31.360 31.700 0.027 0.000 0.759 126 V N 0.244 120.119 119.914 -0.065 0.000 2.469 126 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 126 V C 2.595 178.605 176.094 -0.140 0.000 1.064 126 V CA 1.562 63.799 62.300 -0.106 0.000 1.066 126 V CB -0.926 30.794 31.823 -0.172 0.000 0.667 126 V HN -0.052 nan 8.190 nan 0.000 0.461 127 V N -0.367 119.447 119.914 -0.166 0.000 2.313 127 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 127 V C 2.292 178.315 176.094 -0.118 0.000 1.070 127 V CA 2.431 64.610 62.300 -0.203 0.000 1.057 127 V CB -0.730 30.984 31.823 -0.181 0.000 0.653 127 V HN 0.467 nan 8.190 nan 0.000 0.450 128 V N -1.626 118.252 119.914 -0.060 0.000 2.283 128 V HA 0.075 4.195 4.120 -0.000 0.000 0.239 128 V C 1.909 177.990 176.094 -0.020 0.000 1.035 128 V CA 1.960 64.244 62.300 -0.027 0.000 1.018 128 V CB -0.290 31.529 31.823 -0.006 0.000 0.658 128 V HN 0.582 nan 8.190 nan 0.000 0.459 129 R N -1.383 119.108 120.500 -0.014 0.000 2.544 129 R HA -0.051 4.289 4.340 -0.000 0.000 0.033 129 R C 0.468 176.784 176.300 0.026 0.000 0.502 129 R CA 0.133 56.238 56.100 0.008 0.000 0.799 129 R CB -0.090 30.225 30.300 0.025 0.000 0.824 129 R HN 0.326 nan 8.270 nan 0.000 0.587 130 E N 0.145 120.354 120.200 0.016 0.000 2.476 130 E HA 0.154 4.504 4.350 -0.000 0.000 0.196 130 E C 0.668 177.288 176.600 0.033 0.000 1.029 130 E CA 0.482 56.900 56.400 0.029 0.000 0.896 130 E CB 0.779 30.486 29.700 0.010 0.000 1.012 130 E HN 0.420 nan 8.360 nan 0.000 0.475 131 G N 1.457 110.267 108.800 0.017 0.000 2.368 131 G HA2 0.176 4.135 3.960 -0.000 0.000 0.233 131 G HA3 0.176 4.135 3.960 -0.000 0.000 0.233 131 G C -0.088 174.855 174.900 0.071 0.000 1.267 131 G CA 0.276 45.386 45.100 0.016 0.000 0.873 131 G HN 0.175 nan 8.290 nan 0.000 0.539 132 A N 2.376 125.243 122.820 0.079 0.000 2.258 132 A HA 0.735 5.055 4.320 -0.000 0.000 0.316 132 A C 0.430 178.101 177.584 0.144 0.000 1.279 132 A CA -0.431 51.708 52.037 0.170 0.000 0.876 132 A CB 0.982 20.052 19.000 0.116 0.000 1.170 132 A HN 0.708 nan 8.150 nan 0.000 0.520 133 T N 1.027 115.670 114.554 0.148 0.000 2.932 133 T HA 0.710 5.060 4.350 -0.000 0.000 0.289 133 T C -0.710 173.970 174.700 -0.034 0.000 1.039 133 T CA -0.505 61.627 62.100 0.053 0.000 1.024 133 T CB 1.752 70.647 68.868 0.045 0.000 1.090 133 T HN 0.577 nan 8.240 nan 0.000 0.496 134 V N 2.020 121.918 119.914 -0.026 0.000 3.120 134 V HA 0.735 4.855 4.120 -0.000 0.000 0.303 134 V C -1.828 174.241 176.094 -0.041 0.000 1.238 134 V CA -0.841 61.377 62.300 -0.136 0.000 1.008 134 V CB 2.232 34.021 31.823 -0.057 0.000 1.064 134 V HN 0.969 nan 8.190 nan 0.000 0.434 135 Y N 1.419 121.714 120.300 -0.008 0.000 2.744 135 Y HA 0.976 5.526 4.550 -0.000 0.000 0.330 135 Y C -0.701 175.203 175.900 0.006 0.000 1.263 135 Y CA -1.285 56.822 58.100 0.011 0.000 1.065 135 Y CB 1.405 39.877 38.460 0.019 0.000 1.306 135 Y HN 0.956 nan 8.280 nan 0.000 0.459 136 A N 0.771 123.858 122.820 0.445 0.000 2.488 136 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 136 A C -0.823 176.895 177.584 0.223 0.000 1.044 136 A CA -0.383 51.825 52.037 0.285 0.000 0.693 136 A CB 0.913 19.987 19.000 0.124 0.000 1.272 136 A HN 1.241 nan 8.150 nan 0.000 0.402 137 T N 0.670 115.323 114.554 0.166 0.000 2.806 137 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 137 T C 0.855 175.570 174.700 0.025 0.000 0.966 137 T CA 0.151 62.286 62.100 0.059 0.000 1.060 137 T CB 1.254 70.150 68.868 0.048 0.000 0.927 137 T HN 1.372 nan 8.240 nan 0.000 0.485 138 G N 1.729 110.527 108.800 -0.003 0.000 2.527 138 G HA2 0.296 4.256 3.960 -0.000 0.000 0.279 138 G HA3 0.296 4.256 3.960 -0.000 0.000 0.279 138 G C 1.200 176.060 174.900 -0.066 0.000 1.374 138 G CA 0.068 45.147 45.100 -0.035 0.000 1.053 138 G HN 0.973 nan 8.290 nan 0.000 0.539 139 T N -3.531 110.923 114.554 -0.166 0.000 2.978 139 T HA -0.013 4.337 4.350 -0.000 0.000 0.262 139 T C 1.227 175.833 174.700 -0.156 0.000 1.063 139 T CA 0.969 62.947 62.100 -0.203 0.000 1.140 139 T CB -0.119 68.557 68.868 -0.321 0.000 0.886 139 T HN 0.401 nan 8.240 nan 0.000 0.470 140 H N 2.051 121.124 119.070 0.005 0.000 2.727 140 H HA 0.675 5.231 4.556 -0.000 0.000 0.312 140 H C 0.205 175.527 175.328 -0.009 0.000 1.204 140 H CA -0.696 55.352 56.048 -0.000 0.000 1.122 140 H CB -0.886 28.877 29.762 0.003 0.000 1.453 140 H HN 0.486 nan 8.280 nan 0.000 0.514 141 A N 1.518 124.373 122.820 0.058 0.000 2.366 141 A HA 0.244 4.564 4.320 -0.000 0.000 0.322 141 A C 0.320 177.914 177.584 0.017 0.000 1.397 141 A CA -0.606 51.444 52.037 0.022 0.000 0.984 141 A CB 0.226 19.227 19.000 0.001 0.000 1.149 141 A HN 0.368 nan 8.150 nan 0.000 0.540 142 Q N 2.047 121.853 119.800 0.009 0.000 2.294 142 Q HA 0.203 4.543 4.340 -0.000 0.000 0.257 142 Q C 0.937 176.930 176.000 -0.012 0.000 0.955 142 Q CA -0.520 55.283 55.803 0.001 0.000 0.936 142 Q CB 1.560 30.295 28.738 -0.005 0.000 1.188 142 Q HN 0.587 nan 8.270 nan 0.000 0.420 143 V N 2.609 122.519 119.914 -0.005 0.000 2.842 143 V HA -0.313 3.807 4.120 -0.000 0.000 0.267 143 V C 1.028 177.111 176.094 -0.018 0.000 1.144 143 V CA 2.001 64.297 62.300 -0.006 0.000 1.156 143 V CB -0.686 31.138 31.823 0.001 0.000 0.731 143 V HN 0.726 nan 8.190 nan 0.000 0.509 144 E N -0.501 119.684 120.200 -0.026 0.000 2.442 144 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 144 E C 1.611 178.179 176.600 -0.054 0.000 1.030 144 E CA 0.582 56.961 56.400 -0.035 0.000 0.869 144 E CB -0.170 29.509 29.700 -0.034 0.000 0.857 144 E HN 0.656 nan 8.360 nan 0.000 0.505 145 D N 0.100 120.460 120.400 -0.066 0.000 2.259 145 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 145 D C 2.042 178.256 176.300 -0.144 0.000 0.961 145 D CA 1.113 55.053 54.000 -0.101 0.000 0.878 145 D CB -0.507 40.235 40.800 -0.097 0.000 1.009 145 D HN 0.299 nan 8.370 nan 0.000 0.490 146 G N 1.252 109.974 108.800 -0.131 0.000 2.499 146 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 146 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 146 G C 1.646 176.480 174.900 -0.109 0.000 1.109 146 G CA 0.474 45.468 45.100 -0.176 0.000 0.749 146 G HN 0.171 nan 8.290 nan 0.000 0.568 147 R N -0.342 120.120 120.500 -0.063 0.000 2.052 147 R HA 0.194 4.534 4.340 -0.000 0.000 0.226 147 R C 2.448 178.718 176.300 -0.049 0.000 1.145 147 R CA 0.684 56.766 56.100 -0.030 0.000 0.952 147 R CB -0.543 29.744 30.300 -0.023 0.000 0.847 147 R HN 0.337 nan 8.270 nan 0.000 0.431 148 L N 1.066 122.245 121.223 -0.072 0.000 2.021 148 L HA -0.278 4.061 4.340 -0.000 0.000 0.215 148 L C 2.564 179.383 176.870 -0.086 0.000 1.074 148 L CA 1.890 56.682 54.840 -0.079 0.000 0.760 148 L CB -0.291 41.708 42.059 -0.099 0.000 0.889 148 L HN 0.381 nan 8.230 nan 0.000 0.433 149 M N 0.034 119.549 119.600 -0.141 0.000 2.443 149 M HA -0.290 4.189 4.480 -0.000 0.000 0.267 149 M C 2.083 178.352 176.300 -0.051 0.000 1.069 149 M CA 2.024 57.227 55.300 -0.163 0.000 1.085 149 M CB -0.828 31.520 32.600 -0.421 0.000 1.243 149 M HN 0.115 nan 8.290 nan 0.000 0.464 150 E N -0.161 120.017 120.200 -0.038 0.000 2.236 150 E HA -0.327 4.023 4.350 -0.000 0.000 0.205 150 E C 2.003 178.653 176.600 0.082 0.000 1.028 150 E CA 2.080 58.581 56.400 0.170 0.000 0.827 150 E CB -0.290 29.536 29.700 0.210 0.000 0.735 150 E HN 0.765 nan 8.360 nan 0.000 0.470 151 Q N -0.315 119.506 119.800 0.035 0.000 2.089 151 Q HA -0.103 4.236 4.340 -0.000 0.000 0.195 151 Q C 2.356 178.380 176.000 0.041 0.000 0.963 151 Q CA 0.487 56.306 55.803 0.027 0.000 0.834 151 Q CB -0.049 28.690 28.738 0.002 0.000 0.906 151 Q HN 0.187 nan 8.270 nan 0.000 0.452 152 L N 0.821 122.060 121.223 0.026 0.000 2.012 152 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 152 L C 1.904 178.884 176.870 0.184 0.000 1.073 152 L CA 1.796 56.654 54.840 0.031 0.000 0.748 152 L CB -0.505 41.534 42.059 -0.033 0.000 0.891 152 L HN 0.313 nan 8.230 nan 0.000 0.431 153 L N -1.610 119.745 121.223 0.220 0.000 2.209 153 L HA -0.027 4.312 4.340 -0.000 0.000 0.207 153 L C 2.250 179.220 176.870 0.166 0.000 1.094 153 L CA 1.023 56.025 54.840 0.270 0.000 0.790 153 L CB -0.490 41.711 42.059 0.237 0.000 0.932 153 L HN 0.255 nan 8.230 nan 0.000 0.447 154 S N -0.618 115.153 115.700 0.118 0.000 2.720 154 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 154 S C 1.846 176.496 174.600 0.084 0.000 0.958 154 S CA 0.760 59.000 58.200 0.066 0.000 0.943 154 S CB -0.115 63.103 63.200 0.030 0.000 0.779 154 S HN 0.553 nan 8.310 nan 0.000 0.526 155 S N -0.522 115.250 115.700 0.119 0.000 2.502 155 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 155 S C 1.074 175.748 174.600 0.123 0.000 1.061 155 S CA 0.203 58.474 58.200 0.118 0.000 0.935 155 S CB -0.120 63.161 63.200 0.135 0.000 0.809 155 S HN 0.259 nan 8.310 nan 0.000 0.510 156 V N 2.152 122.153 119.914 0.145 0.000 3.337 156 V HA 0.614 4.733 4.120 -0.000 0.000 0.343 156 V C 0.983 177.107 176.094 0.051 0.000 1.302 156 V CA 0.386 62.736 62.300 0.082 0.000 1.268 156 V CB -0.947 30.893 31.823 0.029 0.000 1.185 156 V HN 0.844 nan 8.190 nan 0.000 0.447 157 G N -0.378 108.471 108.800 0.082 0.000 2.351 157 G HA2 0.198 4.158 3.960 -0.000 0.000 0.279 157 G HA3 0.198 4.158 3.960 -0.000 0.000 0.279 157 G C -1.466 173.524 174.900 0.151 0.000 1.297 157 G CA -0.677 44.484 45.100 0.103 0.000 0.886 157 G HN -0.025 nan 8.290 nan 0.000 0.493 158 F N 0.099 120.062 119.950 0.022 0.000 2.371 158 F HA 0.783 5.310 4.527 -0.000 0.000 0.329 158 F C 0.238 176.055 175.800 0.029 0.000 1.107 158 F CA -0.774 57.237 58.000 0.019 0.000 1.137 158 F CB 1.544 40.546 39.000 0.003 0.000 1.214 158 F HN 0.629 nan 8.300 nan 0.000 0.536 159 C N 3.443 122.143 119.300 -1.001 0.000 3.086 159 C HA 0.789 5.249 4.460 -0.000 0.000 0.311 159 C C -0.780 173.587 174.990 -1.038 0.000 1.260 159 C CA -0.059 58.500 59.018 -0.765 0.000 1.426 159 C CB 1.411 29.018 27.740 -0.221 0.000 1.826 159 C HN 1.047 nan 8.230 nan 0.000 0.474 160 T N 2.465 116.574 114.554 -0.742 0.000 3.128 160 T HA 0.266 4.616 4.350 -0.000 0.000 0.363 160 T C -1.502 172.739 174.700 -0.765 0.000 1.610 160 T CA -0.376 61.366 62.100 -0.598 0.000 1.126 160 T CB 1.172 69.790 68.868 -0.416 0.000 1.416 160 T HN 0.804 nan 8.240 nan 0.000 0.480 161 E N 1.564 121.375 120.200 -0.649 0.000 2.398 161 E HA 0.500 4.850 4.350 -0.000 0.000 0.263 161 E C -0.855 175.547 176.600 -0.331 0.000 1.046 161 E CA -0.229 55.792 56.400 -0.630 0.000 0.908 161 E CB 1.036 30.626 29.700 -0.184 0.000 0.963 161 E HN 0.385 nan 8.360 nan 0.000 0.431 162 V N 2.893 122.666 119.914 -0.235 0.000 2.777 162 V HA 0.049 4.168 4.120 -0.000 0.000 0.306 162 V C -0.569 175.506 176.094 -0.032 0.000 1.112 162 V CA -0.752 61.486 62.300 -0.104 0.000 0.917 162 V CB 1.998 33.764 31.823 -0.094 0.000 1.018 162 V HN 0.689 nan 8.190 nan 0.000 0.426 163 E N 3.165 123.358 120.200 -0.013 0.000 1.985 163 E HA 0.070 4.420 4.350 -0.000 0.000 0.268 163 E C 1.205 177.813 176.600 0.012 0.000 1.219 163 E CA 0.315 56.719 56.400 0.006 0.000 0.942 163 E CB 0.265 29.968 29.700 0.005 0.000 1.045 163 E HN 0.760 nan 8.360 nan 0.000 0.413 164 E N 3.053 123.267 120.200 0.023 0.000 2.639 164 E HA -0.386 3.964 4.350 -0.000 0.000 0.252 164 E C 0.992 177.605 176.600 0.021 0.000 1.088 164 E CA 2.310 58.727 56.400 0.028 0.000 1.348 164 E CB -0.090 29.628 29.700 0.030 0.000 1.203 164 E HN 0.774 nan 8.360 nan 0.000 0.460 165 D N -0.379 120.031 120.400 0.017 0.000 2.417 165 D HA -0.151 4.488 4.640 -0.000 0.000 0.240 165 D C 1.562 177.870 176.300 0.013 0.000 1.062 165 D CA 0.675 54.684 54.000 0.015 0.000 0.959 165 D CB -0.252 40.556 40.800 0.012 0.000 0.877 165 D HN 0.415 nan 8.370 nan 0.000 0.528 166 L N -0.559 120.671 121.223 0.013 0.000 2.547 166 L HA 0.065 4.405 4.340 -0.000 0.000 0.218 166 L C 2.132 179.011 176.870 0.015 0.000 1.048 166 L CA -0.278 54.569 54.840 0.011 0.000 0.859 166 L CB -0.053 42.010 42.059 0.006 0.000 1.128 166 L HN -0.092 nan 8.230 nan 0.000 0.483 167 I N 0.924 121.505 120.570 0.018 0.000 2.285 167 I HA -0.359 3.811 4.170 -0.000 0.000 0.253 167 I C 1.875 178.007 176.117 0.025 0.000 1.104 167 I CA 1.676 62.991 61.300 0.024 0.000 1.372 167 I CB -1.165 36.855 38.000 0.034 0.000 1.057 167 I HN 0.324 nan 8.210 nan 0.000 0.431 168 D N 0.777 121.191 120.400 0.023 0.000 2.123 168 D HA -0.041 4.598 4.640 -0.000 0.000 0.200 168 D C 2.323 178.637 176.300 0.023 0.000 0.976 168 D CA 1.570 55.584 54.000 0.023 0.000 0.831 168 D CB -0.033 40.780 40.800 0.021 0.000 0.974 168 D HN 0.363 nan 8.370 nan 0.000 0.469 169 A N 0.688 123.521 122.820 0.020 0.000 1.855 169 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 169 A C 2.492 180.089 177.584 0.023 0.000 1.191 169 A CA 1.400 53.450 52.037 0.021 0.000 0.613 169 A CB -0.906 18.104 19.000 0.016 0.000 0.829 169 A HN 0.114 nan 8.150 nan 0.000 0.442 170 V N 1.157 121.083 119.914 0.020 0.000 2.363 170 V HA -0.340 3.780 4.120 -0.000 0.000 0.254 170 V C 2.826 178.930 176.094 0.016 0.000 1.074 170 V CA 2.667 64.979 62.300 0.020 0.000 1.069 170 V CB -1.983 29.854 31.823 0.023 0.000 0.659 170 V HN 0.803 nan 8.190 nan 0.000 0.455 171 T N -0.280 114.285 114.554 0.019 0.000 2.701 171 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 171 T C 1.872 176.579 174.700 0.011 0.000 1.040 171 T CA 1.267 63.375 62.100 0.013 0.000 1.147 171 T CB -0.947 67.933 68.868 0.019 0.000 0.865 171 T HN 0.551 nan 8.240 nan 0.000 0.426 172 G N 0.243 109.065 108.800 0.036 0.000 2.916 172 G HA2 0.291 4.251 3.960 -0.000 0.000 0.205 172 G HA3 0.291 4.251 3.960 -0.000 0.000 0.205 172 G C 0.880 175.837 174.900 0.094 0.000 1.163 172 G CA 0.310 45.459 45.100 0.081 0.000 0.821 172 G HN 0.419 nan 8.290 nan 0.000 0.515 173 L N -0.488 120.742 121.223 0.012 0.000 3.701 173 L HA 0.287 4.627 4.340 -0.000 0.000 0.182 173 L C 2.723 179.528 176.870 -0.108 0.000 1.227 173 L CA 1.309 56.140 54.840 -0.015 0.000 0.926 173 L CB -0.303 41.761 42.059 0.007 0.000 1.561 173 L HN 0.048 nan 8.230 nan 0.000 0.672 174 S N -0.398 115.266 115.700 -0.060 0.000 2.428 174 S HA 0.003 4.473 4.470 -0.000 0.000 0.230 174 S C 1.837 176.392 174.600 -0.075 0.000 1.014 174 S CA 0.831 58.994 58.200 -0.061 0.000 0.957 174 S CB -1.047 62.153 63.200 -0.001 0.000 0.784 174 S HN 0.548 nan 8.310 nan 0.000 0.499 175 G N 1.160 109.921 108.800 -0.064 0.000 2.434 175 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 175 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 175 G C 1.629 176.467 174.900 -0.103 0.000 1.202 175 G CA 0.954 46.021 45.100 -0.055 0.000 0.788 175 G HN 0.586 nan 8.290 nan 0.000 0.539 176 S N 0.359 115.954 115.700 -0.175 0.000 2.421 176 S HA 0.115 4.584 4.470 -0.000 0.000 0.224 176 S C 2.486 176.642 174.600 -0.739 0.000 1.035 176 S CA 0.827 58.857 58.200 -0.283 0.000 0.953 176 S CB -0.513 62.633 63.200 -0.090 0.000 0.810 176 S HN 0.581 nan 8.310 nan 0.000 0.497 177 G N 3.335 111.517 108.800 -1.030 0.000 2.830 177 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.230 177 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.230 177 G C -0.797 173.779 174.900 -0.539 0.000 1.172 177 G CA 1.795 46.254 45.100 -1.069 0.000 0.764 177 G HN 0.392 nan 8.290 nan 0.000 0.640 178 P HA -0.230 nan 4.420 nan 0.000 0.218 178 P C 2.309 179.771 177.300 0.271 0.000 1.165 178 P CA 2.696 65.802 63.100 0.011 0.000 0.922 178 P CB -0.401 31.439 31.700 0.233 0.000 0.794 179 A N -1.427 121.577 122.820 0.307 0.000 1.903 179 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 179 A C 2.226 180.064 177.584 0.422 0.000 1.191 179 A CA 2.030 54.301 52.037 0.390 0.000 0.638 179 A CB -2.064 17.057 19.000 0.202 0.000 0.823 179 A HN 0.300 nan 8.150 nan 0.000 0.451 180 Y N -0.568 119.811 120.300 0.131 0.000 2.128 180 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 180 Y C 3.053 178.992 175.900 0.065 0.000 1.154 180 Y CA 0.389 58.530 58.100 0.069 0.000 1.149 180 Y CB -0.506 37.965 38.460 0.019 0.000 0.976 180 Y HN 0.419 nan 8.280 nan 0.000 0.505 181 A N 0.957 123.881 122.820 0.173 0.000 1.835 181 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 181 A C 1.917 179.497 177.584 -0.008 0.000 1.199 181 A CA 1.711 53.743 52.037 -0.008 0.000 0.615 181 A CB -1.474 17.392 19.000 -0.222 0.000 0.838 181 A HN 0.421 nan 8.150 nan 0.000 0.444 182 F N 0.710 120.692 119.950 0.054 0.000 2.184 182 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 182 F C 2.739 178.570 175.800 0.053 0.000 1.076 182 F CA 1.825 59.851 58.000 0.043 0.000 1.295 182 F CB -0.976 38.042 39.000 0.031 0.000 1.026 182 F HN 0.161 nan 8.300 nan 0.000 0.494 183 T N -0.440 114.272 114.554 0.264 0.000 2.770 183 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 183 T C 2.306 177.083 174.700 0.128 0.000 1.039 183 T CA 1.187 63.391 62.100 0.174 0.000 1.142 183 T CB -0.587 68.378 68.868 0.162 0.000 0.868 183 T HN 0.306 nan 8.240 nan 0.000 0.435 184 A N 1.440 124.337 122.820 0.128 0.000 1.908 184 A HA -0.025 4.294 4.320 -0.000 0.000 0.218 184 A C 2.290 179.920 177.584 0.076 0.000 1.181 184 A CA 1.243 53.348 52.037 0.114 0.000 0.627 184 A CB -0.894 18.190 19.000 0.139 0.000 0.818 184 A HN 0.458 nan 8.150 nan 0.000 0.445 185 L N -0.592 120.667 121.223 0.059 0.000 1.955 185 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 185 L C 2.524 179.424 176.870 0.050 0.000 1.072 185 L CA 2.100 56.962 54.840 0.038 0.000 0.755 185 L CB -1.010 41.060 42.059 0.018 0.000 0.888 185 L HN 0.491 nan 8.230 nan 0.000 0.432 186 D N -0.069 120.375 120.400 0.074 0.000 2.170 186 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 186 D C 1.964 178.292 176.300 0.047 0.000 1.004 186 D CA 1.762 55.801 54.000 0.065 0.000 0.860 186 D CB 0.138 40.985 40.800 0.078 0.000 0.931 186 D HN 0.344 nan 8.370 nan 0.000 0.448 187 A N 0.023 122.873 122.820 0.050 0.000 1.825 187 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 187 A C 2.482 180.079 177.584 0.022 0.000 1.206 187 A CA 1.549 53.608 52.037 0.037 0.000 0.609 187 A CB -1.172 17.855 19.000 0.046 0.000 0.851 187 A HN 0.345 nan 8.150 nan 0.000 0.445 188 L N -0.443 120.792 121.223 0.019 0.000 2.011 188 L HA -0.373 3.967 4.340 -0.000 0.000 0.225 188 L C 3.085 179.957 176.870 0.005 0.000 1.084 188 L CA 1.859 56.701 54.840 0.004 0.000 0.791 188 L CB -0.882 41.179 42.059 0.002 0.000 0.898 188 L HN 0.492 nan 8.230 nan 0.000 0.440 189 A N -0.120 122.708 122.820 0.012 0.000 1.881 189 A HA -0.364 3.955 4.320 -0.000 0.000 0.219 189 A C 1.921 179.510 177.584 0.009 0.000 1.215 189 A CA 2.622 54.666 52.037 0.012 0.000 0.648 189 A CB -1.021 17.991 19.000 0.020 0.000 0.832 189 A HN 0.490 nan 8.150 nan 0.000 0.455 190 D N -0.804 119.602 120.400 0.012 0.000 2.116 190 D HA -0.082 4.558 4.640 -0.000 0.000 0.193 190 D C 2.089 178.391 176.300 0.002 0.000 0.998 190 D CA 1.647 55.652 54.000 0.008 0.000 0.836 190 D CB -0.646 40.160 40.800 0.011 0.000 0.951 190 D HN 0.463 nan 8.370 nan 0.000 0.449 191 G N -0.043 108.757 108.800 -0.001 0.000 2.433 191 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 191 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 191 G C 1.758 176.654 174.900 -0.007 0.000 1.186 191 G CA 1.081 46.177 45.100 -0.007 0.000 0.779 191 G HN 0.415 nan 8.290 nan 0.000 0.543 192 G N 0.349 109.146 108.800 -0.005 0.000 2.469 192 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 192 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 192 G C 1.798 176.696 174.900 -0.003 0.000 1.150 192 G CA 1.313 46.410 45.100 -0.005 0.000 0.763 192 G HN 0.341 nan 8.290 nan 0.000 0.561 193 V N 0.716 120.630 119.914 -0.001 0.000 2.295 193 V HA -0.086 4.033 4.120 -0.000 0.000 0.246 193 V C 2.571 178.664 176.094 -0.002 0.000 1.049 193 V CA 1.698 63.998 62.300 -0.000 0.000 1.024 193 V CB -0.300 31.524 31.823 0.002 0.000 0.648 193 V HN 0.240 nan 8.190 nan 0.000 0.447 194 K N -0.452 119.946 120.400 -0.003 0.000 2.633 194 K HA -0.063 4.257 4.320 -0.000 0.000 0.193 194 K C 0.991 177.588 176.600 -0.005 0.000 1.033 194 K CA 0.793 57.078 56.287 -0.004 0.000 0.980 194 K CB -0.053 32.444 32.500 -0.005 0.000 0.800 194 K HN 0.355 nan 8.250 nan 0.000 0.493 195 M N -2.258 117.339 119.600 -0.004 0.000 2.268 195 M HA 0.174 4.654 4.480 -0.000 0.000 0.355 195 M C 1.031 177.329 176.300 -0.004 0.000 0.938 195 M CA 0.375 55.672 55.300 -0.005 0.000 1.025 195 M CB 0.949 33.546 32.600 -0.006 0.000 1.773 195 M HN 0.193 nan 8.290 nan 0.000 0.613 196 G N 1.040 109.839 108.800 -0.003 0.000 2.491 196 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.203 196 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.203 196 G C 0.177 175.075 174.900 -0.002 0.000 1.052 196 G CA -0.440 44.659 45.100 -0.002 0.000 0.675 196 G HN 0.334 nan 8.290 nan 0.000 0.504 197 L N 3.694 124.916 121.223 -0.002 0.000 2.573 197 L HA 0.230 4.570 4.340 -0.000 0.000 0.290 197 L C -1.115 175.755 176.870 -0.000 0.000 1.247 197 L CA -0.777 54.062 54.840 -0.002 0.000 0.876 197 L CB -0.127 41.931 42.059 -0.002 0.000 1.123 197 L HN 0.236 nan 8.230 nan 0.000 0.505 198 P HA 0.155 nan 4.420 nan 0.000 0.276 198 P C -0.084 177.217 177.300 0.003 0.000 1.252 198 P CA -0.639 62.462 63.100 0.002 0.000 0.802 198 P CB 1.169 32.870 31.700 0.002 0.000 1.035 199 R N 1.910 122.413 120.500 0.005 0.000 2.126 199 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 199 R C 2.408 178.713 176.300 0.008 0.000 1.128 199 R CA 1.925 58.029 56.100 0.007 0.000 0.895 199 R CB -1.375 28.930 30.300 0.008 0.000 0.817 199 R HN 0.350 nan 8.270 nan 0.000 0.435 200 R N -0.176 120.329 120.500 0.008 0.000 2.244 200 R HA -0.204 4.136 4.340 -0.000 0.000 0.252 200 R C 2.012 178.317 176.300 0.007 0.000 1.177 200 R CA 1.578 57.684 56.100 0.009 0.000 1.004 200 R CB -0.486 29.819 30.300 0.008 0.000 0.873 200 R HN 0.247 nan 8.270 nan 0.000 0.469 201 L N -0.562 120.664 121.223 0.005 0.000 2.121 201 L HA 0.113 4.453 4.340 -0.000 0.000 0.200 201 L C 2.151 179.022 176.870 0.002 0.000 1.077 201 L CA 1.831 56.673 54.840 0.003 0.000 0.766 201 L CB -0.775 41.285 42.059 0.001 0.000 0.931 201 L HN 0.027 nan 8.230 nan 0.000 0.452 202 A N -0.373 122.449 122.820 0.002 0.000 1.851 202 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 202 A C 2.239 179.825 177.584 0.003 0.000 1.195 202 A CA 2.471 54.509 52.037 0.001 0.000 0.622 202 A CB -1.390 17.611 19.000 0.002 0.000 0.831 202 A HN 0.313 nan 8.150 nan 0.000 0.444 203 V N 0.724 120.643 119.914 0.008 0.000 2.236 203 V HA -0.393 3.726 4.120 -0.000 0.000 0.255 203 V C 2.782 178.880 176.094 0.007 0.000 1.068 203 V CA 2.598 64.905 62.300 0.013 0.000 1.044 203 V CB -0.910 30.925 31.823 0.020 0.000 0.653 203 V HN 0.566 nan 8.190 nan 0.000 0.448 204 R N -0.337 120.167 120.500 0.007 0.000 2.127 204 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 204 R C 2.104 178.401 176.300 -0.004 0.000 1.134 204 R CA 1.356 57.457 56.100 0.002 0.000 0.975 204 R CB -1.101 29.202 30.300 0.004 0.000 0.865 204 R HN 0.498 nan 8.270 nan 0.000 0.447 205 L N -0.362 120.859 121.223 -0.005 0.000 2.109 205 L HA -0.009 4.330 4.340 -0.000 0.000 0.207 205 L C 2.500 179.363 176.870 -0.012 0.000 1.086 205 L CA 1.343 56.178 54.840 -0.008 0.000 0.760 205 L CB -0.833 41.221 42.059 -0.008 0.000 0.910 205 L HN 0.268 nan 8.230 nan 0.000 0.437 206 G N -0.240 108.555 108.800 -0.010 0.000 2.404 206 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 206 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 206 G C 1.792 176.680 174.900 -0.019 0.000 1.174 206 G CA 0.809 45.902 45.100 -0.012 0.000 0.780 206 G HN 0.436 nan 8.290 nan 0.000 0.537 207 A N 0.556 123.364 122.820 -0.021 0.000 1.851 207 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 207 A C 2.330 179.892 177.584 -0.036 0.000 1.195 207 A CA 2.439 54.454 52.037 -0.035 0.000 0.622 207 A CB -0.733 18.250 19.000 -0.028 0.000 0.831 207 A HN 0.407 nan 8.150 nan 0.000 0.444 208 Q N -0.166 119.618 119.800 -0.026 0.000 2.248 208 Q HA -0.116 4.224 4.340 -0.000 0.000 0.208 208 Q C 1.847 177.830 176.000 -0.029 0.000 0.984 208 Q CA 2.189 57.975 55.803 -0.027 0.000 0.875 208 Q CB -0.565 28.161 28.738 -0.020 0.000 0.910 208 Q HN 0.606 nan 8.270 nan 0.000 0.433 209 A N -0.439 122.366 122.820 -0.026 0.000 1.930 209 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 209 A C 1.926 179.494 177.584 -0.027 0.000 1.176 209 A CA 0.842 52.865 52.037 -0.024 0.000 0.632 209 A CB -0.419 18.569 19.000 -0.020 0.000 0.819 209 A HN 0.423 nan 8.150 nan 0.000 0.445 210 L N -0.619 120.585 121.223 -0.031 0.000 1.988 210 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 210 L C 2.545 179.388 176.870 -0.045 0.000 1.071 210 L CA 1.803 56.623 54.840 -0.034 0.000 0.744 210 L CB -1.058 40.972 42.059 -0.048 0.000 0.893 210 L HN 0.468 nan 8.230 nan 0.000 0.433 211 L N 0.499 121.690 121.223 -0.054 0.000 2.051 211 L HA -0.157 4.183 4.340 -0.000 0.000 0.214 211 L C 2.332 179.165 176.870 -0.061 0.000 1.076 211 L CA 2.325 57.130 54.840 -0.059 0.000 0.758 211 L CB -1.404 40.623 42.059 -0.054 0.000 0.890 211 L HN 0.244 nan 8.230 nan 0.000 0.433 212 G N -1.300 107.468 108.800 -0.053 0.000 2.433 212 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 212 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 212 G C 1.616 176.483 174.900 -0.054 0.000 1.186 212 G CA 0.999 46.065 45.100 -0.057 0.000 0.779 212 G HN 0.683 nan 8.290 nan 0.000 0.543 213 A N 1.242 124.040 122.820 -0.037 0.000 1.908 213 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 213 A C 2.819 180.384 177.584 -0.031 0.000 1.181 213 A CA 2.404 54.426 52.037 -0.025 0.000 0.627 213 A CB -0.898 18.096 19.000 -0.009 0.000 0.818 213 A HN 0.841 nan 8.150 nan 0.000 0.445 214 A N -0.264 122.531 122.820 -0.040 0.000 1.842 214 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 214 A C 2.135 179.689 177.584 -0.051 0.000 1.206 214 A CA 2.158 54.168 52.037 -0.044 0.000 0.630 214 A CB -0.723 18.245 19.000 -0.053 0.000 0.839 214 A HN 0.513 nan 8.150 nan 0.000 0.447 215 K N -1.248 119.095 120.400 -0.096 0.000 2.000 215 K HA -0.233 4.087 4.320 -0.000 0.000 0.218 215 K C 2.247 178.771 176.600 -0.126 0.000 1.053 215 K CA 2.212 58.386 56.287 -0.188 0.000 0.946 215 K CB -0.375 31.935 32.500 -0.318 0.000 0.723 215 K HN 0.541 nan 8.250 nan 0.000 0.446 216 M N 0.276 119.820 119.600 -0.094 0.000 2.147 216 M HA -0.286 4.194 4.480 -0.000 0.000 0.253 216 M C 2.309 178.615 176.300 0.010 0.000 1.075 216 M CA 1.639 56.919 55.300 -0.034 0.000 1.085 216 M CB -0.558 32.027 32.600 -0.025 0.000 1.305 216 M HN 0.222 nan 8.290 nan 0.000 0.409 217 L N 0.425 121.650 121.223 0.004 0.000 2.079 217 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 217 L C 2.005 178.888 176.870 0.020 0.000 1.081 217 L CA 1.767 56.614 54.840 0.011 0.000 0.752 217 L CB -0.489 41.567 42.059 -0.005 0.000 0.896 217 L HN 0.252 nan 8.230 nan 0.000 0.433 218 L N -1.235 120.015 121.223 0.045 0.000 1.982 218 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 218 L C 1.531 178.472 176.870 0.119 0.000 1.078 218 L CA 0.890 55.774 54.840 0.073 0.000 0.749 218 L CB -0.947 41.191 42.059 0.132 0.000 0.894 218 L HN 0.241 nan 8.230 nan 0.000 0.436 219 H N 0.842 119.894 119.070 -0.030 0.000 4.635 219 H HA 0.068 4.624 4.556 -0.000 0.000 0.197 219 H C 0.082 175.402 175.328 -0.012 0.000 1.041 219 H CA 0.222 56.260 56.048 -0.018 0.000 1.280 219 H CB -0.516 29.239 29.762 -0.012 0.000 1.415 219 H HN 0.328 nan 8.280 nan 0.000 0.875 220 S N -0.825 114.912 115.700 0.062 0.000 2.710 220 S HA 0.007 4.477 4.470 -0.000 0.000 0.274 220 S C 0.242 174.856 174.600 0.024 0.000 1.029 220 S CA -0.831 57.392 58.200 0.039 0.000 0.864 220 S CB 1.860 65.085 63.200 0.042 0.000 1.103 220 S HN 0.276 nan 8.310 nan 0.000 0.460 221 E N 1.053 121.267 120.200 0.023 0.000 2.035 221 E HA 0.144 4.494 4.350 -0.000 0.000 0.191 221 E C 1.275 177.900 176.600 0.042 0.000 0.966 221 E CA 2.053 58.465 56.400 0.022 0.000 0.823 221 E CB -0.542 29.172 29.700 0.023 0.000 0.791 221 E HN 0.615 nan 8.360 nan 0.000 0.459 222 Q N -0.450 119.382 119.800 0.053 0.000 1.910 222 Q HA -0.327 4.013 4.340 -0.000 0.000 0.230 222 Q C -0.162 175.935 176.000 0.161 0.000 2.776 222 Q CA 2.543 58.392 55.803 0.076 0.000 0.431 222 Q CB -1.472 27.302 28.738 0.061 0.000 0.683 222 Q HN 0.818 nan 8.270 nan 0.000 0.511 223 H N -1.630 117.441 119.070 0.002 0.000 3.574 223 H HA -0.061 4.495 4.556 -0.000 0.000 0.425 223 H C -2.385 172.946 175.328 0.005 0.000 1.498 223 H CA 0.310 56.359 56.048 0.002 0.000 1.954 223 H CB -0.902 28.862 29.762 0.003 0.000 2.630 223 H HN 0.110 nan 8.280 nan 0.000 0.505 224 P HA -0.082 nan 4.420 nan 0.000 0.215 224 P C 1.472 178.928 177.300 0.259 0.000 1.157 224 P CA 2.729 65.972 63.100 0.239 0.000 0.874 224 P CB -0.246 31.529 31.700 0.125 0.000 0.790 225 G N -0.672 108.347 108.800 0.365 0.000 2.450 225 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.220 225 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.220 225 G C 1.712 176.584 174.900 -0.046 0.000 1.130 225 G CA 0.796 45.904 45.100 0.013 0.000 0.760 225 G HN 0.250 nan 8.290 nan 0.000 0.557 226 Q N 0.449 120.226 119.800 -0.038 0.000 1.942 226 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 226 Q C 2.569 178.575 176.000 0.011 0.000 0.987 226 Q CA 1.164 56.952 55.803 -0.025 0.000 0.844 226 Q CB -0.704 28.043 28.738 0.015 0.000 0.911 226 Q HN 0.441 nan 8.270 nan 0.000 0.423 227 L N 0.714 121.962 121.223 0.042 0.000 2.357 227 L HA -0.245 4.095 4.340 -0.000 0.000 0.220 227 L C 2.460 179.344 176.870 0.024 0.000 1.123 227 L CA 1.375 56.233 54.840 0.031 0.000 0.782 227 L CB -0.641 41.442 42.059 0.040 0.000 0.910 227 L HN 0.309 nan 8.230 nan 0.000 0.442 228 K N 0.559 120.976 120.400 0.029 0.000 1.973 228 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 228 K C 1.675 178.278 176.600 0.005 0.000 1.045 228 K CA 1.884 58.184 56.287 0.022 0.000 0.937 228 K CB -0.014 32.503 32.500 0.029 0.000 0.721 228 K HN 0.259 nan 8.250 nan 0.000 0.438 229 D N 1.003 121.399 120.400 -0.006 0.000 2.123 229 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 229 D C 1.457 177.750 176.300 -0.011 0.000 0.992 229 D CA 1.092 55.084 54.000 -0.013 0.000 0.833 229 D CB -0.845 39.941 40.800 -0.023 0.000 0.954 229 D HN 0.253 nan 8.370 nan 0.000 0.455 230 N N -0.136 118.560 118.700 -0.007 0.000 2.651 230 N HA -0.072 4.668 4.740 -0.000 0.000 0.193 230 N C 0.983 176.489 175.510 -0.007 0.000 1.149 230 N CA 0.273 53.319 53.050 -0.006 0.000 0.933 230 N CB 0.250 38.737 38.487 -0.001 0.000 0.974 230 N HN 0.160 nan 8.380 nan 0.000 0.448 231 V N -1.525 118.385 119.914 -0.007 0.000 3.382 231 V HA 0.140 4.260 4.120 -0.000 0.000 0.296 231 V C -0.045 176.040 176.094 -0.014 0.000 1.529 231 V CA -0.059 62.235 62.300 -0.010 0.000 1.048 231 V CB 0.271 32.091 31.823 -0.006 0.000 0.878 231 V HN 0.169 nan 8.190 nan 0.000 0.442 232 S N 1.345 117.037 115.700 -0.015 0.000 2.532 232 S HA 0.511 4.981 4.470 -0.000 0.000 0.318 232 S C 0.121 174.704 174.600 -0.028 0.000 1.083 232 S CA -0.322 57.865 58.200 -0.021 0.000 1.131 232 S CB 1.121 64.314 63.200 -0.012 0.000 0.973 232 S HN 0.438 nan 8.310 nan 0.000 0.468 233 S N 2.535 118.213 115.700 -0.037 0.000 2.549 233 S HA 0.290 4.760 4.470 -0.000 0.000 0.279 233 S C -1.867 172.703 174.600 -0.050 0.000 1.321 233 S CA -0.932 57.244 58.200 -0.040 0.000 1.054 233 S CB 0.255 63.430 63.200 -0.042 0.000 0.899 233 S HN 0.401 nan 8.310 nan 0.000 0.497 234 P HA -0.117 nan 4.420 nan 0.000 0.221 234 P C 1.457 178.722 177.300 -0.058 0.000 1.140 234 P CA 1.571 64.648 63.100 -0.039 0.000 0.797 234 P CB -0.349 31.334 31.700 -0.028 0.000 0.756 235 G N -1.264 107.490 108.800 -0.077 0.000 2.616 235 G HA2 0.280 4.240 3.960 -0.000 0.000 0.215 235 G HA3 0.280 4.240 3.960 -0.000 0.000 0.215 235 G C 0.761 175.527 174.900 -0.223 0.000 1.284 235 G CA 0.886 45.919 45.100 -0.112 0.000 0.823 235 G HN 0.546 nan 8.290 nan 0.000 0.569 236 G N -3.274 105.371 108.800 -0.259 0.000 2.441 236 G HA2 0.483 4.443 3.960 -0.000 0.000 0.222 236 G HA3 0.483 4.443 3.960 -0.000 0.000 0.222 236 G C 0.704 175.437 174.900 -0.279 0.000 1.254 236 G CA 1.435 46.247 45.100 -0.479 0.000 0.959 236 G HN 1.688 nan 8.290 nan 0.000 0.474 237 A N -2.729 119.927 122.820 -0.273 0.000 3.275 237 A HA -0.264 4.056 4.320 -0.000 0.000 0.241 237 A C 1.979 179.556 177.584 -0.013 0.000 0.607 237 A CA 3.190 55.186 52.037 -0.069 0.000 1.181 237 A CB -2.203 16.757 19.000 -0.067 0.000 1.304 237 A HN 1.995 nan 8.150 nan 0.000 0.682 238 T N -1.560 112.975 114.554 -0.032 0.000 3.234 238 T HA 0.236 4.586 4.350 -0.000 0.000 0.235 238 T C 1.703 176.425 174.700 0.036 0.000 0.971 238 T CA 0.962 63.061 62.100 -0.003 0.000 1.292 238 T CB -0.283 68.574 68.868 -0.019 0.000 0.994 238 T HN 1.001 nan 8.240 nan 0.000 0.412 239 I N 1.445 122.029 120.570 0.023 0.000 2.381 239 I HA -0.256 3.914 4.170 -0.000 0.000 0.255 239 I C 1.941 178.176 176.117 0.196 0.000 1.140 239 I CA 1.787 63.130 61.300 0.071 0.000 1.404 239 I CB -0.411 37.615 38.000 0.042 0.000 1.075 239 I HN 0.450 nan 8.210 nan 0.000 0.433 240 H N -0.390 118.697 119.070 0.028 0.000 2.343 240 H HA 0.046 4.602 4.556 -0.000 0.000 0.303 240 H C 2.251 177.603 175.328 0.040 0.000 1.068 240 H CA 0.735 56.816 56.048 0.054 0.000 1.359 240 H CB 0.008 29.788 29.762 0.030 0.000 1.402 240 H HN 0.472 nan 8.280 nan 0.000 0.515 241 A N 1.327 124.228 122.820 0.136 0.000 1.933 241 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 241 A C 2.407 179.991 177.584 -0.000 0.000 1.175 241 A CA 0.980 53.035 52.037 0.029 0.000 0.628 241 A CB -0.715 18.281 19.000 -0.006 0.000 0.814 241 A HN 0.234 nan 8.150 nan 0.000 0.444 242 L N -1.720 119.524 121.223 0.036 0.000 1.948 242 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 242 L C 2.644 179.565 176.870 0.084 0.000 1.074 242 L CA 1.888 56.745 54.840 0.028 0.000 0.753 242 L CB -1.128 40.961 42.059 0.050 0.000 0.888 242 L HN 0.551 nan 8.230 nan 0.000 0.432 243 H N 0.472 119.542 119.070 0.001 0.000 2.337 243 H HA -0.239 4.317 4.556 -0.000 0.000 0.288 243 H C 2.101 177.412 175.328 -0.027 0.000 1.117 243 H CA 2.584 58.625 56.048 -0.011 0.000 1.205 243 H CB -0.657 29.087 29.762 -0.029 0.000 1.353 243 H HN 0.276 nan 8.280 nan 0.000 0.480 244 V N -0.694 119.179 119.914 -0.068 0.000 2.261 244 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 244 V C 2.741 178.783 176.094 -0.088 0.000 1.047 244 V CA 2.063 64.270 62.300 -0.155 0.000 1.015 244 V CB -1.047 30.701 31.823 -0.124 0.000 0.642 244 V HN 0.398 nan 8.190 nan 0.000 0.446 245 L N -0.174 120.997 121.223 -0.086 0.000 1.990 245 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 245 L C 2.893 179.792 176.870 0.048 0.000 1.072 245 L CA 2.454 57.234 54.840 -0.101 0.000 0.755 245 L CB -0.915 40.953 42.059 -0.317 0.000 0.889 245 L HN 0.409 nan 8.230 nan 0.000 0.432 246 E N 0.175 120.420 120.200 0.076 0.000 2.147 246 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 246 E C 2.239 178.901 176.600 0.103 0.000 1.005 246 E CA 1.641 58.117 56.400 0.127 0.000 0.810 246 E CB -0.073 29.723 29.700 0.159 0.000 0.736 246 E HN 0.299 nan 8.360 nan 0.000 0.460 247 S N -1.038 114.690 115.700 0.048 0.000 2.368 247 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 247 S C 1.579 176.186 174.600 0.011 0.000 1.030 247 S CA 1.118 59.316 58.200 -0.003 0.000 0.999 247 S CB -0.192 62.925 63.200 -0.138 0.000 0.844 247 S HN 0.434 nan 8.310 nan 0.000 0.459 248 G N 0.036 108.849 108.800 0.021 0.000 3.678 248 G HA2 0.437 4.397 3.960 -0.000 0.000 0.287 248 G HA3 0.437 4.397 3.960 -0.000 0.000 0.287 248 G C 0.794 175.737 174.900 0.072 0.000 1.280 248 G CA -0.037 45.084 45.100 0.035 0.000 1.118 248 G HN 0.648 nan 8.290 nan 0.000 0.563 249 G N 0.176 109.022 108.800 0.078 0.000 2.379 249 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.297 249 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.297 249 G C 0.852 175.813 174.900 0.101 0.000 1.004 249 G CA 0.589 45.734 45.100 0.076 0.000 0.921 249 G HN 0.629 nan 8.290 nan 0.000 0.511 250 F N 0.921 120.868 119.950 -0.006 0.000 2.087 250 F HA -0.266 4.261 4.527 -0.001 0.000 0.299 250 F C 2.616 178.410 175.800 -0.011 0.000 1.100 250 F CA 2.615 60.609 58.000 -0.009 0.000 1.226 250 F CB -0.195 38.805 39.000 0.000 0.000 0.983 250 F HN 0.405 nan 8.300 nan 0.000 0.479 251 R N -0.294 120.148 120.500 -0.096 0.000 2.070 251 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 251 R C 2.501 178.696 176.300 -0.174 0.000 1.138 251 R CA 1.488 57.466 56.100 -0.204 0.000 0.936 251 R CB -1.432 28.854 30.300 -0.023 0.000 0.839 251 R HN 0.334 nan 8.270 nan 0.000 0.429 252 S N 1.326 116.979 115.700 -0.078 0.000 2.393 252 S HA -0.168 4.302 4.470 -0.000 0.000 0.234 252 S C 2.001 176.538 174.600 -0.105 0.000 1.064 252 S CA 1.433 59.593 58.200 -0.066 0.000 1.088 252 S CB -0.301 62.882 63.200 -0.028 0.000 0.939 252 S HN 0.293 nan 8.310 nan 0.000 0.448 253 L N 0.402 121.546 121.223 -0.132 0.000 2.191 253 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 253 L C 2.355 179.085 176.870 -0.233 0.000 1.103 253 L CA 0.896 55.642 54.840 -0.156 0.000 0.769 253 L CB -0.567 41.412 42.059 -0.134 0.000 0.908 253 L HN 0.369 nan 8.230 nan 0.000 0.438 254 L N -0.783 120.263 121.223 -0.294 0.000 2.131 254 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 254 L C 2.540 179.293 176.870 -0.196 0.000 1.087 254 L CA 0.476 55.133 54.840 -0.305 0.000 0.767 254 L CB -0.236 41.617 42.059 -0.343 0.000 0.917 254 L HN 0.145 nan 8.230 nan 0.000 0.441 255 I N 0.288 120.773 120.570 -0.141 0.000 2.076 255 I HA -0.295 3.875 4.170 -0.000 0.000 0.237 255 I C 2.209 178.275 176.117 -0.086 0.000 1.059 255 I CA 1.425 62.675 61.300 -0.084 0.000 1.317 255 I CB -1.583 36.380 38.000 -0.062 0.000 1.037 255 I HN 0.326 nan 8.210 nan 0.000 0.398 256 N N 1.278 119.921 118.700 -0.095 0.000 2.144 256 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 256 N C 1.790 177.238 175.510 -0.103 0.000 1.006 256 N CA 2.046 55.044 53.050 -0.087 0.000 0.880 256 N CB -0.418 38.015 38.487 -0.089 0.000 1.018 256 N HN 0.509 nan 8.380 nan 0.000 0.443 257 A N 0.277 122.992 122.820 -0.176 0.000 1.898 257 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 257 A C 2.570 180.104 177.584 -0.082 0.000 1.183 257 A CA 0.881 52.778 52.037 -0.233 0.000 0.622 257 A CB -0.722 17.919 19.000 -0.597 0.000 0.824 257 A HN 0.096 nan 8.150 nan 0.000 0.444 258 V N 0.170 120.068 119.914 -0.027 0.000 2.255 258 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 258 V C 2.549 178.672 176.094 0.048 0.000 1.051 258 V CA 2.635 64.989 62.300 0.090 0.000 1.018 258 V CB -0.587 31.272 31.823 0.061 0.000 0.641 258 V HN 0.794 nan 8.190 nan 0.000 0.445 259 E N -0.331 119.873 120.200 0.007 0.000 2.021 259 E HA -0.282 4.068 4.350 -0.000 0.000 0.200 259 E C 2.231 178.835 176.600 0.007 0.000 1.015 259 E CA 1.734 58.136 56.400 0.003 0.000 0.824 259 E CB -0.405 29.287 29.700 -0.013 0.000 0.762 259 E HN 0.556 nan 8.360 nan 0.000 0.454 260 A N 0.565 123.381 122.820 -0.006 0.000 1.870 260 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 260 A C 2.416 180.012 177.584 0.021 0.000 1.224 260 A CA 2.750 54.786 52.037 -0.002 0.000 0.650 260 A CB -1.469 17.520 19.000 -0.019 0.000 0.836 260 A HN 0.412 nan 8.150 nan 0.000 0.454 261 S N -1.605 114.124 115.700 0.048 0.000 2.365 261 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 261 S C 2.069 176.699 174.600 0.049 0.000 1.039 261 S CA 1.833 60.077 58.200 0.072 0.000 1.033 261 S CB -1.085 62.202 63.200 0.144 0.000 0.887 261 S HN 0.785 nan 8.310 nan 0.000 0.447 262 C N 1.175 120.502 119.300 0.045 0.000 2.455 262 C HA -0.024 4.436 4.460 -0.000 0.000 0.281 262 C C 2.441 177.445 174.990 0.022 0.000 1.237 262 C CA 1.137 60.174 59.018 0.032 0.000 1.726 262 C CB -1.666 26.090 27.740 0.028 0.000 2.068 262 C HN 0.734 nan 8.230 nan 0.000 0.466 263 I N 0.933 121.513 120.570 0.017 0.000 2.181 263 I HA -0.265 3.905 4.170 -0.000 0.000 0.247 263 I C 2.741 178.864 176.117 0.011 0.000 1.081 263 I CA 2.220 63.527 61.300 0.011 0.000 1.340 263 I CB -0.694 37.310 38.000 0.007 0.000 1.036 263 I HN 0.409 nan 8.210 nan 0.000 0.417 264 R N 1.103 121.610 120.500 0.012 0.000 2.073 264 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 264 R C 2.206 178.511 176.300 0.008 0.000 1.134 264 R CA 2.417 58.521 56.100 0.008 0.000 0.952 264 R CB -1.201 29.104 30.300 0.009 0.000 0.850 264 R HN 0.213 nan 8.270 nan 0.000 0.433 265 T N 0.882 115.445 114.554 0.014 0.000 2.788 265 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 265 T C 1.720 176.430 174.700 0.015 0.000 1.044 265 T CA 1.585 63.694 62.100 0.015 0.000 1.139 265 T CB -0.159 68.721 68.868 0.020 0.000 0.867 265 T HN 0.329 nan 8.240 nan 0.000 0.454 266 R N 0.952 121.461 120.500 0.015 0.000 2.097 266 R HA -0.132 4.207 4.340 -0.000 0.000 0.236 266 R C 2.523 178.832 176.300 0.014 0.000 1.135 266 R CA 1.794 57.903 56.100 0.015 0.000 0.934 266 R CB -0.375 29.933 30.300 0.014 0.000 0.846 266 R HN 0.523 nan 8.270 nan 0.000 0.431 267 E N 0.793 120.999 120.200 0.011 0.000 2.070 267 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 267 E C 2.166 178.771 176.600 0.010 0.000 1.004 267 E CA 1.405 57.811 56.400 0.009 0.000 0.805 267 E CB -0.238 29.465 29.700 0.005 0.000 0.744 267 E HN 0.271 nan 8.360 nan 0.000 0.451 268 L N 0.959 122.185 121.223 0.005 0.000 1.997 268 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 268 L C 2.997 179.877 176.870 0.017 0.000 1.074 268 L CA 1.917 56.758 54.840 0.002 0.000 0.763 268 L CB -0.792 41.263 42.059 -0.006 0.000 0.890 268 L HN 0.331 nan 8.230 nan 0.000 0.434 269 Q N -0.213 119.601 119.800 0.022 0.000 2.020 269 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 269 Q C 1.782 177.801 176.000 0.032 0.000 0.974 269 Q CA 1.839 57.661 55.803 0.032 0.000 0.829 269 Q CB -0.274 28.483 28.738 0.031 0.000 0.894 269 Q HN 0.342 nan 8.270 nan 0.000 0.433 270 S N 1.048 116.763 115.700 0.026 0.000 2.894 270 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 270 S C 1.246 175.861 174.600 0.025 0.000 0.971 270 S CA 0.619 58.834 58.200 0.025 0.000 1.005 270 S CB -0.152 63.060 63.200 0.020 0.000 0.799 270 S HN 0.477 nan 8.310 nan 0.000 0.527 271 M N 0.113 119.730 119.600 0.029 0.000 2.470 271 M HA 0.343 4.822 4.480 -0.000 0.000 0.262 271 M C 1.162 177.488 176.300 0.043 0.000 1.211 271 M CA 0.478 55.796 55.300 0.030 0.000 1.125 271 M CB 0.088 32.702 32.600 0.023 0.000 1.480 271 M HN 0.226 nan 8.290 nan 0.000 0.541 272 A N 0.293 123.144 122.820 0.052 0.000 2.345 272 A HA 0.154 4.474 4.320 -0.000 0.000 0.225 272 A C 0.951 178.573 177.584 0.064 0.000 1.243 272 A CA 0.115 52.193 52.037 0.069 0.000 0.875 272 A CB -0.340 18.711 19.000 0.086 0.000 0.929 272 A HN 0.491 nan 8.150 nan 0.000 0.502 273 D N -0.104 120.326 120.400 0.050 0.000 2.269 273 D HA -0.072 4.567 4.640 -0.000 0.000 0.208 273 D C 1.690 178.016 176.300 0.042 0.000 0.963 273 D CA 1.065 55.092 54.000 0.044 0.000 0.864 273 D CB 0.317 41.139 40.800 0.035 0.000 0.936 273 D HN 0.633 nan 8.370 nan 0.000 0.505 274 Q N 0.184 120.009 119.800 0.043 0.000 2.451 274 Q HA 0.159 4.498 4.340 -0.000 0.000 0.189 274 Q C 0.550 176.579 176.000 0.049 0.000 0.862 274 Q CA -0.353 55.474 55.803 0.040 0.000 0.786 274 Q CB 0.491 29.248 28.738 0.033 0.000 1.295 274 Q HN 0.021 nan 8.270 nan 0.000 0.580 275 E N 0.000 120.230 120.200 0.050 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.436 56.400 0.060 0.000 0.976 275 E CB 0.000 29.730 29.700 0.051 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440