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 2nq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYIGAHVSA AGGLANAAIR AAEIDATAFA LFTKNQRQWR AAPLTTQTID DATA SEQUENCE EFKAACEKYH YTSAQILPHD SALINLGHPV TEALEKSRDA FIDEMQRCEQ DATA SEQUENCE LGLSLLNFHP GSHLMQISEE DCLARIAESI NIALDKTQGV TAVIENTAGQ DATA SEQUENCE GSNLGFKFEH LAAIIDGVED KSRVGVCIDT CHAFAAGYDL RTPAECEKTF DATA SEQUENCE ADFARTVGFK YLRGMHLNDA KSTFGSRVDR HHSLGEGNIG HDAFRWIMQD DATA SEQUENCE DRFDGIPLIL ETINPDIWAE EIAWLKAQQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.080 176.300 -0.367 0.000 1.140 1 M CA 0.000 55.174 55.300 -0.211 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 K N 3.215 123.443 120.400 -0.285 0.000 2.207 2 K HA 0.577 4.894 4.320 -0.005 0.000 0.255 2 K C -1.897 174.584 176.600 -0.199 0.000 0.941 2 K CA -0.677 55.439 56.287 -0.285 0.000 0.825 2 K CB 1.778 34.209 32.500 -0.114 0.000 1.119 2 K HN 0.467 nan 8.250 nan 0.000 0.430 3 Y N 2.574 122.903 120.300 0.049 0.000 2.342 3 Y HA 0.390 4.938 4.550 -0.004 0.000 0.338 3 Y C 0.079 176.017 175.900 0.062 0.000 0.965 3 Y CA -0.850 57.290 58.100 0.067 0.000 1.159 3 Y CB 0.469 38.972 38.460 0.072 0.000 1.157 3 Y HN 0.266 nan 8.280 nan 0.000 0.486 4 I N 3.162 123.860 120.570 0.213 0.000 2.406 4 I HA 0.794 4.961 4.170 -0.005 0.000 0.290 4 I C 0.492 176.674 176.117 0.109 0.000 0.999 4 I CA -0.311 61.065 61.300 0.128 0.000 1.124 4 I CB 1.824 39.878 38.000 0.091 0.000 1.289 4 I HN 0.763 nan 8.210 nan 0.000 0.441 5 G N 3.934 112.761 108.800 0.045 0.000 2.772 5 G HA2 0.886 4.843 3.960 -0.005 0.000 0.284 5 G HA3 0.886 4.843 3.960 -0.005 0.000 0.284 5 G C -1.905 172.891 174.900 -0.173 0.000 1.217 5 G CA -0.163 44.927 45.100 -0.016 0.000 0.831 5 G HN 0.795 nan 8.290 nan 0.000 0.523 6 A N -1.421 121.236 122.820 -0.272 0.000 2.602 6 A HA 0.702 5.019 4.320 -0.005 0.000 0.290 6 A C -1.418 175.925 177.584 -0.402 0.000 1.114 6 A CA -0.552 51.134 52.037 -0.584 0.000 0.683 6 A CB 1.074 19.291 19.000 -1.304 0.000 1.281 6 A HN 1.197 nan 8.150 nan 0.000 0.416 7 H N 0.625 119.376 119.070 -0.531 0.000 2.969 7 H HA 0.470 5.023 4.556 -0.005 0.000 0.269 7 H C 0.208 175.444 175.328 -0.153 0.000 1.223 7 H CA -0.041 55.845 56.048 -0.271 0.000 1.400 7 H CB 0.134 29.745 29.762 -0.252 0.000 1.500 7 H HN 0.709 nan 8.280 nan 0.000 0.486 8 V N 2.309 122.231 119.914 0.013 0.000 3.170 8 V HA 0.318 4.435 4.120 -0.005 0.000 0.309 8 V C 0.660 176.887 176.094 0.223 0.000 1.071 8 V CA -0.925 61.488 62.300 0.188 0.000 1.063 8 V CB 1.581 33.421 31.823 0.029 0.000 1.123 8 V HN 0.687 nan 8.190 nan 0.000 0.464 9 S N 1.261 117.095 115.700 0.224 0.000 2.565 9 S HA 0.573 5.040 4.470 -0.005 0.000 0.276 9 S C 0.745 175.416 174.600 0.118 0.000 1.326 9 S CA -0.034 58.279 58.200 0.188 0.000 1.045 9 S CB 0.875 64.161 63.200 0.143 0.000 0.918 9 S HN 1.624 nan 8.310 nan 0.000 0.505 10 A N 3.814 126.717 122.820 0.139 0.000 2.500 10 A HA 0.647 4.964 4.320 -0.005 0.000 0.267 10 A C 0.812 178.448 177.584 0.086 0.000 1.290 10 A CA 0.060 52.159 52.037 0.104 0.000 0.928 10 A CB -0.539 18.533 19.000 0.120 0.000 1.066 10 A HN 1.145 nan 8.150 nan 0.000 0.516 11 A N -0.759 122.110 122.820 0.082 0.000 2.511 11 A HA 0.453 4.770 4.320 -0.005 0.000 0.242 11 A C 1.631 179.243 177.584 0.047 0.000 1.069 11 A CA 0.750 52.823 52.037 0.059 0.000 0.763 11 A CB -0.457 18.574 19.000 0.051 0.000 1.001 11 A HN 1.956 nan 8.150 nan 0.000 0.498 12 G N 0.840 109.664 108.800 0.040 0.000 2.199 12 G HA2 0.318 4.275 3.960 -0.005 0.000 0.254 12 G HA3 0.318 4.275 3.960 -0.005 0.000 0.254 12 G C 1.300 176.227 174.900 0.044 0.000 0.982 12 G CA 0.591 45.713 45.100 0.037 0.000 0.632 12 G HN 3.089 nan 8.290 nan 0.000 0.529 13 G N -1.724 107.107 108.800 0.051 0.000 2.307 13 G HA2 0.375 4.332 3.960 -0.005 0.000 0.348 13 G HA3 0.375 4.332 3.960 -0.005 0.000 0.348 13 G C 0.493 175.442 174.900 0.081 0.000 1.603 13 G CA -0.042 45.095 45.100 0.061 0.000 0.961 13 G HN 0.859 nan 8.290 nan 0.000 0.686 14 L N 1.018 122.287 121.223 0.077 0.000 2.127 14 L HA -0.094 4.243 4.340 -0.005 0.000 0.211 14 L C 3.240 180.312 176.870 0.336 0.000 1.089 14 L CA 2.078 56.974 54.840 0.093 0.000 0.757 14 L CB -0.580 41.374 42.059 -0.174 0.000 0.899 14 L HN 0.839 nan 8.230 nan 0.000 0.434 15 A N 0.455 123.474 122.820 0.332 0.000 1.978 15 A HA -0.245 4.072 4.320 -0.005 0.000 0.220 15 A C 1.984 179.654 177.584 0.144 0.000 1.170 15 A CA 2.046 54.259 52.037 0.294 0.000 0.636 15 A CB -0.845 18.273 19.000 0.197 0.000 0.810 15 A HN 0.556 nan 8.150 nan 0.000 0.448 16 N N -0.045 118.712 118.700 0.096 0.000 2.289 16 N HA -0.093 4.644 4.740 -0.005 0.000 0.184 16 N C 1.878 177.357 175.510 -0.050 0.000 1.016 16 N CA 0.757 53.822 53.050 0.025 0.000 0.872 16 N CB -0.203 38.304 38.487 0.033 0.000 0.973 16 N HN 0.549 nan 8.380 nan 0.000 0.433 17 A N 1.289 124.084 122.820 -0.043 0.000 1.877 17 A HA -0.020 4.297 4.320 -0.005 0.000 0.216 17 A C 2.351 179.554 177.584 -0.634 0.000 1.186 17 A CA 1.625 53.533 52.037 -0.216 0.000 0.620 17 A CB -0.742 18.231 19.000 -0.046 0.000 0.822 17 A HN 0.333 nan 8.150 nan 0.000 0.443 18 A N -0.144 122.338 122.820 -0.564 0.000 1.930 18 A HA -0.043 4.274 4.320 -0.005 0.000 0.217 18 A C 2.110 179.445 177.584 -0.415 0.000 1.175 18 A CA 1.448 53.091 52.037 -0.657 0.000 0.627 18 A CB -0.584 18.347 19.000 -0.116 0.000 0.815 18 A HN 0.500 nan 8.150 nan 0.000 0.443 19 I N -0.943 119.448 120.570 -0.299 0.000 2.226 19 I HA -0.260 3.907 4.170 -0.005 0.000 0.245 19 I C 2.754 178.660 176.117 -0.353 0.000 1.100 19 I CA 1.360 62.417 61.300 -0.404 0.000 1.374 19 I CB -0.338 37.583 38.000 -0.131 0.000 1.057 19 I HN 0.279 nan 8.210 nan 0.000 0.413 20 R N 0.687 121.042 120.500 -0.242 0.000 2.115 20 R HA -0.086 4.250 4.340 -0.005 0.000 0.230 20 R C 2.445 178.650 176.300 -0.158 0.000 1.111 20 R CA 1.315 57.324 56.100 -0.151 0.000 0.976 20 R CB -0.391 29.863 30.300 -0.076 0.000 0.870 20 R HN 0.361 nan 8.270 nan 0.000 0.445 21 A N 1.258 123.901 122.820 -0.295 0.000 1.898 21 A HA -0.083 4.234 4.320 -0.005 0.000 0.216 21 A C 2.354 179.918 177.584 -0.032 0.000 1.181 21 A CA 1.592 53.493 52.037 -0.226 0.000 0.620 21 A CB -0.557 18.085 19.000 -0.596 0.000 0.819 21 A HN 0.377 nan 8.150 nan 0.000 0.442 22 A N -0.344 122.410 122.820 -0.109 0.000 1.930 22 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 22 A C 1.923 179.451 177.584 -0.093 0.000 1.175 22 A CA 2.051 54.017 52.037 -0.119 0.000 0.627 22 A CB -0.436 18.196 19.000 -0.613 0.000 0.815 22 A HN 0.522 nan 8.150 nan 0.000 0.443 23 E N 0.712 120.839 120.200 -0.123 0.000 2.153 23 E HA -0.154 4.192 4.350 -0.005 0.000 0.194 23 E C 1.473 178.080 176.600 0.012 0.000 0.988 23 E CA 1.520 57.889 56.400 -0.052 0.000 0.811 23 E CB -0.412 29.257 29.700 -0.051 0.000 0.746 23 E HN 0.777 nan 8.360 nan 0.000 0.466 24 I N -2.972 117.622 120.570 0.040 0.000 3.855 24 I HA 0.288 4.455 4.170 -0.005 0.000 0.327 24 I C -0.587 175.585 176.117 0.091 0.000 1.359 24 I CA 0.105 61.456 61.300 0.086 0.000 1.142 24 I CB -0.200 37.887 38.000 0.145 0.000 1.041 24 I HN -0.201 nan 8.210 nan 0.000 0.403 25 D N 1.782 122.229 120.400 0.080 0.000 2.837 25 D HA -0.173 4.464 4.640 -0.005 0.000 0.230 25 D C 0.519 176.898 176.300 0.132 0.000 1.152 25 D CA 1.078 55.136 54.000 0.096 0.000 0.736 25 D CB -0.868 39.981 40.800 0.081 0.000 1.084 25 D HN 0.715 nan 8.370 nan 0.000 0.429 26 A N -0.045 122.874 122.820 0.166 0.000 2.371 26 A HA 0.579 4.896 4.320 -0.005 0.000 0.257 26 A C 1.411 179.207 177.584 0.353 0.000 1.089 26 A CA 0.409 52.568 52.037 0.203 0.000 0.794 26 A CB 0.574 19.660 19.000 0.142 0.000 1.029 26 A HN 0.373 nan 8.150 nan 0.000 0.488 27 T N -1.774 112.975 114.554 0.325 0.000 3.174 27 T HA 0.606 4.953 4.350 -0.005 0.000 0.269 27 T C 0.079 175.020 174.700 0.400 0.000 1.017 27 T CA 0.459 62.790 62.100 0.385 0.000 0.899 27 T CB -0.338 68.704 68.868 0.289 0.000 1.077 27 T HN 1.818 nan 8.240 nan 0.000 0.552 28 A N 1.207 124.223 122.820 0.327 0.000 2.597 28 A HA 0.783 5.100 4.320 -0.005 0.000 0.292 28 A C -1.708 175.912 177.584 0.060 0.000 1.057 28 A CA -1.235 50.879 52.037 0.128 0.000 0.674 28 A CB 1.116 20.197 19.000 0.134 0.000 1.278 28 A HN 0.832 nan 8.150 nan 0.000 0.416 29 F N -1.463 118.344 119.950 -0.238 0.000 2.719 29 F HA 0.895 5.418 4.527 -0.006 0.000 0.309 29 F C -0.459 175.196 175.800 -0.241 0.000 1.138 29 F CA -0.444 57.384 58.000 -0.287 0.000 0.943 29 F CB 0.941 39.690 39.000 -0.418 0.000 1.304 29 F HN 1.371 nan 8.300 nan 0.000 0.445 30 A N 2.452 125.202 122.820 -0.116 0.000 2.386 30 A HA 1.010 5.327 4.320 -0.005 0.000 0.308 30 A C -1.238 176.031 177.584 -0.525 0.000 1.128 30 A CA -0.518 51.321 52.037 -0.329 0.000 0.789 30 A CB 1.876 20.695 19.000 -0.302 0.000 1.325 30 A HN 1.809 nan 8.150 nan 0.000 0.437 31 L N -2.515 118.312 121.223 -0.660 0.000 2.940 31 L HA 0.765 5.102 4.340 -0.005 0.000 0.270 31 L C -1.819 174.848 176.870 -0.337 0.000 1.030 31 L CA -0.945 53.548 54.840 -0.579 0.000 0.928 31 L CB 1.417 43.460 42.059 -0.027 0.000 1.506 31 L HN 0.573 nan 8.230 nan 0.000 0.405 32 F N 0.184 120.187 119.950 0.088 0.000 2.420 32 F HA 0.423 4.947 4.527 -0.005 0.000 0.342 32 F C 1.462 177.283 175.800 0.036 0.000 1.113 32 F CA -0.160 57.915 58.000 0.126 0.000 1.059 32 F CB 2.318 41.408 39.000 0.151 0.000 1.128 32 F HN 0.728 nan 8.300 nan 0.000 0.475 33 T N -0.934 113.738 114.554 0.197 0.000 3.129 33 T HA 0.183 4.530 4.350 -0.005 0.000 0.251 33 T C -0.065 174.667 174.700 0.052 0.000 1.117 33 T CA 0.131 62.257 62.100 0.043 0.000 1.034 33 T CB -0.490 68.362 68.868 -0.027 0.000 0.968 33 T HN 0.691 nan 8.240 nan 0.000 0.526 34 K N -0.588 119.873 120.400 0.101 0.000 2.658 34 K HA 0.312 4.629 4.320 -0.005 0.000 0.293 34 K C -1.347 175.250 176.600 -0.006 0.000 1.026 34 K CA -1.167 55.145 56.287 0.042 0.000 0.871 34 K CB 0.048 32.561 32.500 0.022 0.000 1.524 34 K HN -0.174 nan 8.250 nan 0.000 0.400 35 N N 1.931 120.601 118.700 -0.051 0.000 2.301 35 N HA -0.116 4.621 4.740 -0.005 0.000 0.267 35 N C 0.453 175.813 175.510 -0.250 0.000 1.304 35 N CA 0.765 53.734 53.050 -0.135 0.000 0.851 35 N CB 0.893 39.323 38.487 -0.096 0.000 1.070 35 N HN 0.743 nan 8.380 nan 0.000 0.483 36 Q N 3.112 122.621 119.800 -0.486 0.000 2.436 36 Q HA -0.010 4.327 4.340 -0.005 0.000 0.209 36 Q C 0.581 176.328 176.000 -0.422 0.000 0.965 36 Q CA 1.132 56.559 55.803 -0.626 0.000 0.910 36 Q CB 0.132 28.088 28.738 -1.302 0.000 0.980 36 Q HN 0.509 nan 8.270 nan 0.000 0.491 37 R N 0.121 120.421 120.500 -0.332 0.000 2.468 37 R HA 0.253 4.589 4.340 -0.005 0.000 0.280 37 R C -0.336 175.807 176.300 -0.261 0.000 0.963 37 R CA -0.002 55.929 56.100 -0.283 0.000 1.083 37 R CB 0.665 30.838 30.300 -0.211 0.000 1.200 37 R HN 0.317 nan 8.270 nan 0.000 0.541 38 Q N -1.229 118.424 119.800 -0.244 0.000 2.375 38 Q HA 0.136 4.473 4.340 -0.005 0.000 0.271 38 Q C -0.285 175.633 176.000 -0.137 0.000 1.074 38 Q CA -0.602 55.107 55.803 -0.157 0.000 0.808 38 Q CB 1.743 30.446 28.738 -0.058 0.000 1.327 38 Q HN 0.159 nan 8.270 nan 0.000 0.441 39 W N 0.953 122.244 121.300 -0.014 0.000 2.379 39 W HA -0.007 4.650 4.660 -0.005 0.000 0.307 39 W C 1.216 177.734 176.519 -0.002 0.000 1.200 39 W CA 0.478 57.820 57.345 -0.004 0.000 1.297 39 W CB 0.525 29.983 29.460 -0.003 0.000 1.140 39 W HN 0.284 nan 8.180 nan 0.000 0.507 40 R N 0.713 121.360 120.500 0.244 0.000 2.604 40 R HA 0.667 5.004 4.340 -0.005 0.000 0.287 40 R C -1.064 175.284 176.300 0.079 0.000 0.970 40 R CA -0.251 55.932 56.100 0.139 0.000 0.946 40 R CB 1.513 31.878 30.300 0.107 0.000 1.127 40 R HN -0.088 nan 8.270 nan 0.000 0.473 41 A N 1.692 124.547 122.820 0.058 0.000 2.515 41 A HA 0.683 5.000 4.320 -0.005 0.000 0.298 41 A C -1.037 176.564 177.584 0.029 0.000 1.059 41 A CA -0.450 51.608 52.037 0.035 0.000 0.698 41 A CB 1.501 20.518 19.000 0.028 0.000 1.289 41 A HN 0.815 nan 8.150 nan 0.000 0.404 42 A N 1.966 124.799 122.820 0.021 0.000 2.483 42 A HA 0.569 4.886 4.320 -0.005 0.000 0.238 42 A C -2.195 175.397 177.584 0.015 0.000 1.070 42 A CA -0.627 51.421 52.037 0.018 0.000 0.770 42 A CB -0.895 18.114 19.000 0.015 0.000 1.008 42 A HN 0.569 nan 8.150 nan 0.000 0.497 43 P HA 0.185 nan 4.420 nan 0.000 0.269 43 P C -0.496 176.809 177.300 0.008 0.000 1.209 43 P CA -0.073 63.033 63.100 0.010 0.000 0.776 43 P CB 0.299 32.005 31.700 0.010 0.000 0.876 44 L N 1.921 123.146 121.223 0.004 0.000 2.490 44 L HA 0.092 4.429 4.340 -0.005 0.000 0.274 44 L C 1.279 178.156 176.870 0.012 0.000 1.201 44 L CA 0.165 55.006 54.840 0.003 0.000 0.869 44 L CB -0.194 41.861 42.059 -0.006 0.000 1.123 44 L HN 0.499 nan 8.230 nan 0.000 0.484 45 T N -2.240 112.325 114.554 0.017 0.000 2.918 45 T HA 0.165 4.512 4.350 -0.005 0.000 0.283 45 T C 1.298 176.015 174.700 0.029 0.000 1.001 45 T CA -0.211 61.902 62.100 0.022 0.000 1.041 45 T CB 1.450 70.331 68.868 0.023 0.000 1.028 45 T HN 0.765 nan 8.240 nan 0.000 0.511 46 T N -1.347 113.224 114.554 0.028 0.000 2.833 46 T HA -0.211 4.136 4.350 -0.005 0.000 0.269 46 T C 1.808 176.533 174.700 0.042 0.000 1.054 46 T CA 1.421 63.541 62.100 0.034 0.000 1.135 46 T CB -0.524 68.360 68.868 0.027 0.000 0.869 46 T HN 0.733 nan 8.240 nan 0.000 0.466 47 Q N 0.787 120.610 119.800 0.039 0.000 2.046 47 Q HA -0.107 4.230 4.340 -0.005 0.000 0.200 47 Q C 2.334 178.371 176.000 0.062 0.000 0.975 47 Q CA 1.767 57.597 55.803 0.045 0.000 0.836 47 Q CB -0.454 28.306 28.738 0.037 0.000 0.896 47 Q HN 0.555 nan 8.270 nan 0.000 0.428 48 T N 1.355 115.944 114.554 0.059 0.000 2.720 48 T HA -0.132 4.214 4.350 -0.005 0.000 0.268 48 T C 1.789 176.557 174.700 0.112 0.000 1.037 48 T CA 1.461 63.605 62.100 0.073 0.000 1.144 48 T CB -0.192 68.701 68.868 0.042 0.000 0.864 48 T HN 0.276 nan 8.240 nan 0.000 0.444 49 I N 1.028 121.654 120.570 0.095 0.000 2.179 49 I HA -0.174 3.993 4.170 -0.005 0.000 0.242 49 I C 2.494 178.710 176.117 0.166 0.000 1.088 49 I CA 1.563 62.942 61.300 0.132 0.000 1.357 49 I CB -0.361 37.691 38.000 0.086 0.000 1.051 49 I HN 0.217 nan 8.210 nan 0.000 0.409 50 D N 0.794 121.259 120.400 0.109 0.000 2.144 50 D HA -0.202 4.435 4.640 -0.005 0.000 0.199 50 D C 2.072 178.428 176.300 0.093 0.000 0.984 50 D CA 1.348 55.400 54.000 0.086 0.000 0.834 50 D CB 0.082 40.915 40.800 0.055 0.000 0.955 50 D HN 0.304 nan 8.370 nan 0.000 0.465 51 E N -1.014 119.253 120.200 0.110 0.000 2.150 51 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 51 E C 1.721 178.415 176.600 0.156 0.000 0.985 51 E CA 0.436 56.901 56.400 0.109 0.000 0.814 51 E CB -0.182 29.581 29.700 0.106 0.000 0.752 51 E HN 0.366 nan 8.360 nan 0.000 0.466 52 F N 2.177 122.163 119.950 0.060 0.000 2.113 52 F HA -0.117 4.407 4.527 -0.005 0.000 0.297 52 F C 1.918 177.775 175.800 0.095 0.000 1.103 52 F CA 1.454 59.505 58.000 0.085 0.000 1.248 52 F CB 0.037 39.088 39.000 0.086 0.000 0.999 52 F HN -0.235 nan 8.300 nan 0.000 0.475 53 K N 0.152 120.584 120.400 0.053 0.000 2.097 53 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 53 K C 2.289 178.835 176.600 -0.090 0.000 1.049 53 K CA 1.202 57.454 56.287 -0.058 0.000 0.933 53 K CB -0.561 31.967 32.500 0.047 0.000 0.717 53 K HN 0.347 nan 8.250 nan 0.000 0.442 54 A N 1.569 124.363 122.820 -0.043 0.000 1.902 54 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 54 A C 2.381 179.898 177.584 -0.110 0.000 1.181 54 A CA 1.853 53.851 52.037 -0.065 0.000 0.623 54 A CB -0.652 18.328 19.000 -0.033 0.000 0.818 54 A HN 0.334 nan 8.150 nan 0.000 0.443 55 A N -1.037 121.739 122.820 -0.074 0.000 1.898 55 A HA -0.148 4.169 4.320 -0.005 0.000 0.216 55 A C 2.297 179.882 177.584 0.002 0.000 1.181 55 A CA 1.619 53.648 52.037 -0.014 0.000 0.620 55 A CB -1.262 17.797 19.000 0.098 0.000 0.819 55 A HN 0.594 nan 8.150 nan 0.000 0.442 56 C N -0.505 118.729 119.300 -0.111 0.000 2.429 56 C HA -0.097 4.360 4.460 -0.005 0.000 0.277 56 C C 2.663 177.626 174.990 -0.046 0.000 1.262 56 C CA 1.227 60.240 59.018 -0.007 0.000 1.733 56 C CB -1.287 26.336 27.740 -0.195 0.000 2.010 56 C HN 0.683 nan 8.230 nan 0.000 0.483 57 E N 0.775 120.899 120.200 -0.127 0.000 2.072 57 E HA -0.226 4.121 4.350 -0.005 0.000 0.191 57 E C 2.091 178.494 176.600 -0.327 0.000 0.985 57 E CA 1.079 57.383 56.400 -0.160 0.000 0.801 57 E CB -0.167 29.460 29.700 -0.122 0.000 0.750 57 E HN 0.478 nan 8.360 nan 0.000 0.452 58 K N 0.465 120.621 120.400 -0.406 0.000 2.103 58 K HA -0.163 4.154 4.320 -0.005 0.000 0.207 58 K C 0.999 177.043 176.600 -0.927 0.000 1.048 58 K CA 1.344 57.231 56.287 -0.667 0.000 0.930 58 K CB -0.108 31.913 32.500 -0.799 0.000 0.716 58 K HN 0.141 nan 8.250 nan 0.000 0.444 59 Y N 0.079 120.134 120.300 -0.409 0.000 2.524 59 Y HA 0.216 4.762 4.550 -0.006 0.000 0.266 59 Y C -0.403 175.075 175.900 -0.704 0.000 1.180 59 Y CA -0.183 57.619 58.100 -0.497 0.000 1.244 59 Y CB -0.082 38.226 38.460 -0.254 0.000 1.125 59 Y HN 0.147 nan 8.280 nan 0.000 0.524 60 H N -1.672 117.235 119.070 -0.272 0.000 2.819 60 H HA -0.222 4.331 4.556 -0.005 0.000 0.315 60 H C -1.507 173.622 175.328 -0.331 0.000 1.242 60 H CA 0.381 56.270 56.048 -0.266 0.000 1.157 60 H CB -2.498 27.131 29.762 -0.222 0.000 1.451 60 H HN 0.331 nan 8.280 nan 0.000 0.430 61 Y N 0.824 121.176 120.300 0.085 0.000 2.478 61 Y HA 0.299 4.846 4.550 -0.005 0.000 0.329 61 Y C 1.194 177.068 175.900 -0.044 0.000 0.967 61 Y CA -0.368 57.759 58.100 0.045 0.000 1.255 61 Y CB 1.081 39.663 38.460 0.204 0.000 1.103 61 Y HN 0.237 nan 8.280 nan 0.000 0.497 62 T N -2.330 112.244 114.554 0.035 0.000 2.816 62 T HA 0.134 4.481 4.350 -0.005 0.000 0.282 62 T C 1.426 176.096 174.700 -0.050 0.000 0.993 62 T CA -0.069 62.020 62.100 -0.018 0.000 0.994 62 T CB 1.207 70.047 68.868 -0.047 0.000 1.025 62 T HN 0.578 nan 8.240 nan 0.000 0.529 63 S N 0.475 116.156 115.700 -0.032 0.000 2.419 63 S HA -0.090 4.377 4.470 -0.005 0.000 0.235 63 S C 2.229 176.792 174.600 -0.061 0.000 1.019 63 S CA 0.593 58.773 58.200 -0.035 0.000 0.982 63 S CB -1.103 62.099 63.200 0.003 0.000 0.789 63 S HN 1.040 nan 8.310 nan 0.000 0.490 64 A N 0.861 123.641 122.820 -0.067 0.000 2.168 64 A HA 0.075 4.392 4.320 -0.005 0.000 0.215 64 A C 2.040 179.543 177.584 -0.134 0.000 1.152 64 A CA 0.873 52.881 52.037 -0.047 0.000 0.716 64 A CB -0.403 18.603 19.000 0.010 0.000 0.794 64 A HN 0.677 nan 8.150 nan 0.000 0.465 65 Q N -0.916 118.728 119.800 -0.260 0.000 2.247 65 Q HA 0.378 4.715 4.340 -0.005 0.000 0.211 65 Q C -0.681 175.151 176.000 -0.280 0.000 0.861 65 Q CA 0.013 55.624 55.803 -0.321 0.000 0.949 65 Q CB 0.684 29.198 28.738 -0.373 0.000 1.115 65 Q HN 0.628 nan 8.270 nan 0.000 0.507 66 I N 1.207 121.592 120.570 -0.309 0.000 2.406 66 I HA 0.254 4.421 4.170 -0.005 0.000 0.290 66 I C -1.017 174.937 176.117 -0.272 0.000 0.999 66 I CA -0.986 60.011 61.300 -0.506 0.000 1.124 66 I CB 1.796 39.444 38.000 -0.586 0.000 1.289 66 I HN -0.062 nan 8.210 nan 0.000 0.441 67 L N 9.767 130.836 121.223 -0.256 0.000 2.445 67 L HA 0.530 4.867 4.340 -0.005 0.000 0.252 67 L C -2.354 174.470 176.870 -0.076 0.000 1.105 67 L CA -1.849 52.937 54.840 -0.090 0.000 0.943 67 L CB 0.650 42.713 42.059 0.008 0.000 1.277 67 L HN 0.264 nan 8.230 nan 0.000 0.465 68 P HA 0.076 nan 4.420 nan 0.000 0.272 68 P C -1.041 176.320 177.300 0.102 0.000 1.223 68 P CA 0.024 63.111 63.100 -0.022 0.000 0.784 68 P CB 0.747 32.443 31.700 -0.008 0.000 0.923 69 H N 1.862 120.957 119.070 0.041 0.000 2.495 69 H HA 0.206 4.759 4.556 -0.005 0.000 0.348 69 H C -0.181 175.365 175.328 0.363 0.000 1.113 69 H CA -0.374 55.791 56.048 0.196 0.000 1.195 69 H CB 1.396 31.199 29.762 0.068 0.000 1.521 69 H HN 0.473 nan 8.280 nan 0.000 0.509 70 D N 1.822 122.576 120.400 0.590 0.000 2.411 70 D HA 0.022 4.659 4.640 -0.005 0.000 0.251 70 D C 0.107 176.725 176.300 0.529 0.000 1.201 70 D CA -0.480 53.822 54.000 0.503 0.000 0.996 70 D CB 0.630 41.699 40.800 0.449 0.000 1.101 70 D HN 0.322 nan 8.370 nan 0.000 0.504 71 S N -1.474 114.379 115.700 0.255 0.000 2.573 71 S HA 0.305 4.772 4.470 -0.005 0.000 0.277 71 S C 1.072 175.672 174.600 -0.001 0.000 1.346 71 S CA 0.059 58.274 58.200 0.025 0.000 1.034 71 S CB 0.444 63.594 63.200 -0.083 0.000 0.879 71 S HN 0.609 nan 8.310 nan 0.000 0.528 72 A N 4.019 126.748 122.820 -0.151 0.000 2.169 72 A HA 0.208 4.525 4.320 -0.005 0.000 0.212 72 A C 1.842 179.326 177.584 -0.167 0.000 1.153 72 A CA 0.423 52.378 52.037 -0.137 0.000 0.756 72 A CB -0.463 18.430 19.000 -0.178 0.000 0.813 72 A HN 0.838 nan 8.150 nan 0.000 0.471 73 L N -0.397 120.636 121.223 -0.318 0.000 2.240 73 L HA 0.127 4.464 4.340 -0.005 0.000 0.211 73 L C 0.405 177.113 176.870 -0.270 0.000 1.106 73 L CA 0.139 54.678 54.840 -0.502 0.000 0.793 73 L CB -0.460 40.839 42.059 -1.267 0.000 0.927 73 L HN 0.247 nan 8.230 nan 0.000 0.446 74 I N 1.660 122.171 120.570 -0.099 0.000 2.598 74 I HA -0.063 4.104 4.170 -0.005 0.000 0.284 74 I C 0.260 176.472 176.117 0.158 0.000 1.140 74 I CA 0.352 61.738 61.300 0.144 0.000 1.420 74 I CB 0.216 38.328 38.000 0.186 0.000 1.387 74 I HN 0.115 nan 8.210 nan 0.000 0.553 75 N N 7.509 126.337 118.700 0.213 0.000 2.664 75 N HA 0.255 4.992 4.740 -0.005 0.000 0.257 75 N C 0.152 175.753 175.510 0.151 0.000 1.108 75 N CA -0.401 52.761 53.050 0.186 0.000 0.822 75 N CB 0.987 39.626 38.487 0.252 0.000 1.199 75 N HN 0.553 nan 8.380 nan 0.000 0.529 76 L N 1.063 122.324 121.223 0.062 0.000 2.622 76 L HA 0.183 4.520 4.340 -0.005 0.000 0.233 76 L C 1.453 178.346 176.870 0.039 0.000 1.156 76 L CA 0.761 55.596 54.840 -0.009 0.000 0.866 76 L CB 0.083 42.043 42.059 -0.166 0.000 0.980 76 L HN 0.545 nan 8.230 nan 0.000 0.448 77 G N -2.815 106.033 108.800 0.079 0.000 3.839 77 G HA2 0.004 3.961 3.960 -0.005 0.000 0.286 77 G HA3 0.004 3.961 3.960 -0.005 0.000 0.286 77 G C 0.198 175.155 174.900 0.095 0.000 1.005 77 G CA -0.378 44.764 45.100 0.071 0.000 0.824 77 G HN 0.149 nan 8.290 nan 0.000 0.489 78 H N 2.387 121.485 119.070 0.048 0.000 3.094 78 H HA 0.031 4.584 4.556 -0.005 0.000 0.320 78 H C -1.152 174.203 175.328 0.045 0.000 1.000 78 H CA -0.629 55.451 56.048 0.053 0.000 1.413 78 H CB 2.019 31.818 29.762 0.062 0.000 1.405 78 H HN 0.085 nan 8.280 nan 0.000 0.586 79 P HA -0.087 nan 4.420 nan 0.000 0.223 79 P C 0.109 177.538 177.300 0.215 0.000 1.151 79 P CA 0.458 63.639 63.100 0.135 0.000 0.787 79 P CB 0.568 32.292 31.700 0.041 0.000 0.788 80 V N 1.146 121.320 119.914 0.434 0.000 2.370 80 V HA 0.095 4.212 4.120 -0.005 0.000 0.279 80 V C 1.804 177.930 176.094 0.052 0.000 1.029 80 V CA 0.024 62.438 62.300 0.189 0.000 0.870 80 V CB 0.690 32.606 31.823 0.154 0.000 0.984 80 V HN -0.001 nan 8.190 nan 0.000 0.451 81 T N 3.729 118.297 114.554 0.023 0.000 2.624 81 T HA -0.248 4.099 4.350 -0.005 0.000 0.268 81 T C 1.706 176.369 174.700 -0.061 0.000 1.041 81 T CA 2.387 64.481 62.100 -0.010 0.000 1.159 81 T CB -0.077 68.787 68.868 -0.007 0.000 0.863 81 T HN 0.825 nan 8.240 nan 0.000 0.434 82 E N 1.542 121.692 120.200 -0.084 0.000 2.058 82 E HA -0.042 4.305 4.350 -0.005 0.000 0.194 82 E C 2.399 178.881 176.600 -0.197 0.000 0.997 82 E CA 1.293 57.620 56.400 -0.122 0.000 0.801 82 E CB -0.604 29.029 29.700 -0.112 0.000 0.746 82 E HN 0.551 nan 8.360 nan 0.000 0.450 83 A N 0.512 123.152 122.820 -0.300 0.000 1.968 83 A HA -0.070 4.247 4.320 -0.005 0.000 0.217 83 A C 2.128 179.527 177.584 -0.309 0.000 1.169 83 A CA 0.998 52.753 52.037 -0.470 0.000 0.638 83 A CB -0.499 17.829 19.000 -1.121 0.000 0.812 83 A HN 0.250 nan 8.150 nan 0.000 0.446 84 L N 0.245 121.357 121.223 -0.184 0.000 2.056 84 L HA -0.121 4.216 4.340 -0.005 0.000 0.207 84 L C 2.105 178.963 176.870 -0.021 0.000 1.078 84 L CA 2.373 57.206 54.840 -0.012 0.000 0.749 84 L CB -0.651 41.433 42.059 0.041 0.000 0.901 84 L HN 0.507 nan 8.230 nan 0.000 0.433 85 E N -0.530 119.637 120.200 -0.056 0.000 2.106 85 E HA -0.269 4.078 4.350 -0.005 0.000 0.192 85 E C 2.117 178.675 176.600 -0.070 0.000 0.984 85 E CA 1.221 57.592 56.400 -0.049 0.000 0.806 85 E CB -0.147 29.517 29.700 -0.059 0.000 0.750 85 E HN 0.465 nan 8.360 nan 0.000 0.458 86 K N 0.699 121.010 120.400 -0.149 0.000 2.057 86 K HA -0.113 4.204 4.320 -0.005 0.000 0.207 86 K C 2.245 178.779 176.600 -0.110 0.000 1.049 86 K CA 1.378 57.510 56.287 -0.258 0.000 0.931 86 K CB 0.073 32.260 32.500 -0.522 0.000 0.714 86 K HN -0.076 nan 8.250 nan 0.000 0.440 87 S N 0.501 116.222 115.700 0.035 0.000 2.368 87 S HA -0.059 4.408 4.470 -0.005 0.000 0.224 87 S C 1.807 176.524 174.600 0.195 0.000 1.029 87 S CA 0.988 59.337 58.200 0.248 0.000 0.988 87 S CB -0.146 63.193 63.200 0.230 0.000 0.838 87 S HN 0.336 nan 8.310 nan 0.000 0.462 88 R N 1.153 121.718 120.500 0.109 0.000 2.081 88 R HA -0.069 4.267 4.340 -0.005 0.000 0.235 88 R C 1.793 178.177 176.300 0.140 0.000 1.131 88 R CA 1.507 57.679 56.100 0.120 0.000 0.960 88 R CB -0.367 29.972 30.300 0.064 0.000 0.856 88 R HN 0.343 nan 8.270 nan 0.000 0.436 89 D N 0.548 120.998 120.400 0.083 0.000 2.117 89 D HA -0.133 4.504 4.640 -0.005 0.000 0.197 89 D C 1.816 178.179 176.300 0.106 0.000 0.987 89 D CA 1.547 55.584 54.000 0.063 0.000 0.829 89 D CB -0.227 40.579 40.800 0.010 0.000 0.961 89 D HN 0.247 nan 8.370 nan 0.000 0.460 90 A N 0.407 123.330 122.820 0.173 0.000 1.933 90 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 90 A C 2.067 179.779 177.584 0.212 0.000 1.175 90 A CA 0.872 53.050 52.037 0.235 0.000 0.628 90 A CB -0.885 18.373 19.000 0.431 0.000 0.814 90 A HN 0.212 nan 8.150 nan 0.000 0.444 91 F N 0.609 120.597 119.950 0.063 0.000 2.146 91 F HA -0.094 4.430 4.527 -0.005 0.000 0.298 91 F C 1.937 177.724 175.800 -0.021 0.000 1.096 91 F CA 1.251 59.248 58.000 -0.005 0.000 1.275 91 F CB -0.234 38.725 39.000 -0.068 0.000 1.008 91 F HN 0.175 nan 8.300 nan 0.000 0.480 92 I N 0.183 120.761 120.570 0.014 0.000 2.226 92 I HA -0.315 3.852 4.170 -0.005 0.000 0.245 92 I C 2.184 178.238 176.117 -0.106 0.000 1.100 92 I CA 2.013 63.265 61.300 -0.079 0.000 1.374 92 I CB -0.599 37.404 38.000 0.006 0.000 1.057 92 I HN 0.143 nan 8.210 nan 0.000 0.413 93 D N 0.745 121.122 120.400 -0.038 0.000 2.144 93 D HA -0.264 4.373 4.640 -0.005 0.000 0.199 93 D C 2.017 178.279 176.300 -0.063 0.000 0.984 93 D CA 1.334 55.317 54.000 -0.028 0.000 0.834 93 D CB 0.084 40.897 40.800 0.022 0.000 0.955 93 D HN 0.195 nan 8.370 nan 0.000 0.465 94 E N -0.716 119.427 120.200 -0.094 0.000 2.058 94 E HA -0.165 4.182 4.350 -0.005 0.000 0.194 94 E C 2.053 178.540 176.600 -0.189 0.000 0.997 94 E CA 1.198 57.529 56.400 -0.115 0.000 0.801 94 E CB -0.089 29.538 29.700 -0.121 0.000 0.746 94 E HN 0.291 nan 8.360 nan 0.000 0.450 95 M N 0.036 119.438 119.600 -0.331 0.000 2.159 95 M HA -0.150 4.327 4.480 -0.005 0.000 0.263 95 M C 2.186 178.397 176.300 -0.147 0.000 1.063 95 M CA 1.536 56.662 55.300 -0.290 0.000 1.110 95 M CB -0.736 31.630 32.600 -0.389 0.000 1.374 95 M HN 0.236 nan 8.290 nan 0.000 0.411 96 Q N -0.360 119.370 119.800 -0.116 0.000 2.119 96 Q HA -0.109 4.227 4.340 -0.005 0.000 0.201 96 Q C 2.146 178.118 176.000 -0.047 0.000 0.972 96 Q CA 1.064 56.829 55.803 -0.064 0.000 0.847 96 Q CB -0.089 28.622 28.738 -0.046 0.000 0.903 96 Q HN 0.506 nan 8.270 nan 0.000 0.433 97 R N -0.259 120.209 120.500 -0.053 0.000 2.096 97 R HA -0.101 4.235 4.340 -0.005 0.000 0.235 97 R C 2.405 178.676 176.300 -0.048 0.000 1.127 97 R CA 1.251 57.324 56.100 -0.045 0.000 0.968 97 R CB -0.349 29.924 30.300 -0.045 0.000 0.861 97 R HN 0.279 nan 8.270 nan 0.000 0.440 98 C N 0.661 119.929 119.300 -0.053 0.000 2.429 98 C HA -0.075 4.381 4.460 -0.005 0.000 0.277 98 C C 2.335 177.321 174.990 -0.007 0.000 1.262 98 C CA 0.675 59.673 59.018 -0.034 0.000 1.733 98 C CB -0.661 27.054 27.740 -0.042 0.000 2.010 98 C HN 0.525 nan 8.230 nan 0.000 0.483 99 E N 0.321 120.511 120.200 -0.016 0.000 2.038 99 E HA -0.283 4.064 4.350 -0.005 0.000 0.195 99 E C 2.220 178.830 176.600 0.017 0.000 1.000 99 E CA 1.470 57.870 56.400 -0.000 0.000 0.803 99 E CB -0.262 29.432 29.700 -0.010 0.000 0.750 99 E HN 0.682 nan 8.360 nan 0.000 0.448 100 Q N 0.101 119.907 119.800 0.010 0.000 2.170 100 Q HA -0.117 4.220 4.340 -0.005 0.000 0.203 100 Q C 2.005 178.037 176.000 0.053 0.000 0.976 100 Q CA 0.921 56.738 55.803 0.023 0.000 0.858 100 Q CB 0.004 28.747 28.738 0.009 0.000 0.907 100 Q HN 0.297 nan 8.270 nan 0.000 0.433 101 L N -1.047 120.209 121.223 0.056 0.000 2.591 101 L HA 0.171 4.507 4.340 -0.005 0.000 0.228 101 L C 1.027 178.031 176.870 0.224 0.000 1.133 101 L CA 0.294 55.221 54.840 0.145 0.000 0.880 101 L CB 0.035 42.098 42.059 0.005 0.000 1.033 101 L HN 0.396 nan 8.230 nan 0.000 0.450 102 G N 0.629 109.504 108.800 0.125 0.000 2.147 102 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.244 102 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.244 102 G C 0.126 175.085 174.900 0.099 0.000 1.005 102 G CA -0.094 45.069 45.100 0.104 0.000 0.713 102 G HN 0.228 nan 8.290 nan 0.000 0.515 103 L N 0.230 121.509 121.223 0.095 0.000 2.399 103 L HA 0.625 4.962 4.340 -0.005 0.000 0.265 103 L C 1.546 178.436 176.870 0.033 0.000 1.089 103 L CA 0.042 54.921 54.840 0.065 0.000 0.802 103 L CB 1.677 43.770 42.059 0.058 0.000 1.180 103 L HN 0.315 nan 8.230 nan 0.000 0.454 104 S N 0.529 116.243 115.700 0.024 0.000 2.666 104 S HA 0.427 4.894 4.470 -0.005 0.000 0.239 104 S C -0.105 174.516 174.600 0.036 0.000 1.031 104 S CA -0.478 57.739 58.200 0.027 0.000 1.015 104 S CB 0.103 63.320 63.200 0.029 0.000 0.981 104 S HN 0.395 nan 8.310 nan 0.000 0.547 105 L N 1.445 122.688 121.223 0.032 0.000 2.409 105 L HA 0.748 5.085 4.340 -0.005 0.000 0.262 105 L C -1.561 175.346 176.870 0.061 0.000 0.992 105 L CA -1.056 53.818 54.840 0.056 0.000 0.817 105 L CB 2.285 44.374 42.059 0.050 0.000 1.350 105 L HN 0.119 nan 8.230 nan 0.000 0.411 106 L N 2.993 124.286 121.223 0.117 0.000 2.491 106 L HA 0.434 4.771 4.340 -0.005 0.000 0.267 106 L C -0.853 176.198 176.870 0.301 0.000 0.971 106 L CA -0.113 54.818 54.840 0.152 0.000 0.857 106 L CB 1.551 43.653 42.059 0.073 0.000 1.226 106 L HN 0.596 nan 8.230 nan 0.000 0.408 107 N N 4.912 123.739 118.700 0.211 0.000 2.472 107 N HA 0.503 5.240 4.740 -0.005 0.000 0.277 107 N C -1.385 174.224 175.510 0.166 0.000 1.081 107 N CA 0.011 53.143 53.050 0.137 0.000 0.973 107 N CB 0.918 39.426 38.487 0.035 0.000 1.105 107 N HN 0.533 nan 8.380 nan 0.000 0.470 108 F N 0.077 120.045 119.950 0.031 0.000 2.654 108 F HA 0.402 4.926 4.527 -0.005 0.000 0.308 108 F C -1.010 174.937 175.800 0.246 0.000 1.108 108 F CA -1.087 56.979 58.000 0.109 0.000 0.957 108 F CB 0.769 39.918 39.000 0.248 0.000 1.309 108 F HN 0.335 nan 8.300 nan 0.000 0.446 109 H N 1.943 121.101 119.070 0.146 0.000 2.582 109 H HA 0.199 4.752 4.556 -0.005 0.000 0.345 109 H C -1.874 173.521 175.328 0.111 0.000 1.104 109 H CA -1.695 54.399 56.048 0.077 0.000 1.390 109 H CB 1.473 31.348 29.762 0.189 0.000 1.461 109 H HN 0.411 nan 8.280 nan 0.000 0.551 110 P HA -0.142 nan 4.420 nan 0.000 0.213 110 P C 0.433 177.832 177.300 0.165 0.000 1.176 110 P CA 1.561 64.737 63.100 0.128 0.000 0.919 110 P CB 0.330 32.059 31.700 0.048 0.000 0.791 111 G N -3.624 105.257 108.800 0.135 0.000 2.359 111 G HA2 0.372 4.329 3.960 -0.005 0.000 0.293 111 G HA3 0.372 4.329 3.960 -0.005 0.000 0.293 111 G C -1.636 173.297 174.900 0.055 0.000 1.300 111 G CA -0.451 44.710 45.100 0.102 0.000 0.888 111 G HN 0.018 nan 8.290 nan 0.000 0.541 112 S N -1.337 114.367 115.700 0.005 0.000 2.541 112 S HA 0.544 5.011 4.470 -0.005 0.000 0.280 112 S C 0.282 174.809 174.600 -0.122 0.000 1.112 112 S CA -0.172 57.968 58.200 -0.099 0.000 0.925 112 S CB 1.613 64.740 63.200 -0.121 0.000 1.067 112 S HN 1.149 nan 8.310 nan 0.000 0.479 113 H N 0.846 119.892 119.070 -0.040 0.000 2.551 113 H HA 0.415 4.968 4.556 -0.005 0.000 0.266 113 H C 0.710 175.988 175.328 -0.083 0.000 0.964 113 H CA 0.010 56.022 56.048 -0.060 0.000 1.180 113 H CB -0.518 29.222 29.762 -0.036 0.000 1.408 113 H HN 0.495 nan 8.280 nan 0.000 0.563 114 L N -0.890 120.211 121.223 -0.203 0.000 3.976 114 L HA -0.325 4.012 4.340 -0.005 0.000 0.418 114 L C 0.118 177.023 176.870 0.057 0.000 1.177 114 L CA 0.586 55.362 54.840 -0.105 0.000 0.968 114 L CB -1.839 40.131 42.059 -0.149 0.000 1.933 114 L HN 0.517 nan 8.230 nan 0.000 0.976 115 M N -1.908 117.884 119.600 0.320 0.000 2.856 115 M HA -0.296 4.181 4.480 -0.005 0.000 0.189 115 M C 1.126 177.493 176.300 0.112 0.000 0.612 115 M CA 2.057 57.505 55.300 0.247 0.000 0.673 115 M CB -1.178 31.493 32.600 0.119 0.000 2.440 115 M HN 0.545 nan 8.290 nan 0.000 0.437 116 Q N -0.573 119.289 119.800 0.103 0.000 2.378 116 Q HA 0.451 4.788 4.340 -0.005 0.000 0.229 116 Q C 0.718 176.733 176.000 0.024 0.000 0.882 116 Q CA 0.970 56.800 55.803 0.045 0.000 0.936 116 Q CB 0.842 29.602 28.738 0.037 0.000 1.092 116 Q HN 0.834 nan 8.270 nan 0.000 0.535 117 I N -2.835 117.746 120.570 0.020 0.000 3.074 117 I HA 0.544 4.711 4.170 -0.005 0.000 0.310 117 I C -0.047 176.012 176.117 -0.097 0.000 1.153 117 I CA -1.402 59.887 61.300 -0.018 0.000 0.993 117 I CB 1.886 39.893 38.000 0.011 0.000 1.237 117 I HN -0.157 nan 8.210 nan 0.000 0.443 118 S N 0.727 116.371 115.700 -0.093 0.000 2.589 118 S HA 0.107 4.574 4.470 -0.005 0.000 0.265 118 S C 0.832 175.339 174.600 -0.155 0.000 1.342 118 S CA 0.138 58.256 58.200 -0.136 0.000 1.005 118 S CB 1.373 64.523 63.200 -0.083 0.000 0.909 118 S HN 0.918 nan 8.310 nan 0.000 0.555 119 E N 0.586 120.674 120.200 -0.186 0.000 2.077 119 E HA -0.236 4.111 4.350 -0.005 0.000 0.193 119 E C 1.925 178.455 176.600 -0.117 0.000 0.989 119 E CA 1.449 57.750 56.400 -0.164 0.000 0.800 119 E CB -0.219 29.386 29.700 -0.157 0.000 0.746 119 E HN 0.899 nan 8.360 nan 0.000 0.452 120 E N 0.320 120.467 120.200 -0.088 0.000 2.077 120 E HA -0.239 4.108 4.350 -0.005 0.000 0.193 120 E C 1.964 178.538 176.600 -0.044 0.000 0.989 120 E CA 1.417 57.781 56.400 -0.060 0.000 0.800 120 E CB -0.079 29.595 29.700 -0.042 0.000 0.746 120 E HN 0.240 nan 8.360 nan 0.000 0.452 121 D N 0.182 120.558 120.400 -0.040 0.000 2.097 121 D HA -0.179 4.458 4.640 -0.005 0.000 0.195 121 D C 2.078 178.372 176.300 -0.011 0.000 0.989 121 D CA 1.183 55.171 54.000 -0.021 0.000 0.827 121 D CB -0.478 40.311 40.800 -0.018 0.000 0.966 121 D HN 0.287 nan 8.370 nan 0.000 0.456 122 C N 0.412 119.705 119.300 -0.012 0.000 2.432 122 C HA -0.080 4.377 4.460 -0.005 0.000 0.277 122 C C 3.065 178.051 174.990 -0.006 0.000 1.249 122 C CA 0.489 59.513 59.018 0.011 0.000 1.725 122 C CB -1.395 26.372 27.740 0.045 0.000 2.028 122 C HN 0.390 nan 8.230 nan 0.000 0.477 123 L N 0.995 122.194 121.223 -0.041 0.000 2.083 123 L HA -0.106 4.230 4.340 -0.005 0.000 0.209 123 L C 2.946 179.806 176.870 -0.017 0.000 1.083 123 L CA 1.580 56.394 54.840 -0.044 0.000 0.752 123 L CB -0.723 41.289 42.059 -0.079 0.000 0.899 123 L HN 0.463 nan 8.230 nan 0.000 0.433 124 A N 0.135 122.947 122.820 -0.013 0.000 1.898 124 A HA -0.174 4.143 4.320 -0.005 0.000 0.216 124 A C 2.389 179.977 177.584 0.006 0.000 1.181 124 A CA 1.237 53.272 52.037 -0.003 0.000 0.620 124 A CB -0.394 18.604 19.000 -0.004 0.000 0.819 124 A HN 0.312 nan 8.150 nan 0.000 0.442 125 R N -0.501 120.005 120.500 0.011 0.000 2.096 125 R HA -0.052 4.285 4.340 -0.005 0.000 0.235 125 R C 1.965 178.274 176.300 0.015 0.000 1.127 125 R CA 1.559 57.670 56.100 0.019 0.000 0.968 125 R CB -0.519 29.800 30.300 0.032 0.000 0.861 125 R HN 0.574 nan 8.270 nan 0.000 0.440 126 I N 0.650 121.229 120.570 0.017 0.000 2.179 126 I HA -0.253 3.914 4.170 -0.005 0.000 0.242 126 I C 2.659 178.788 176.117 0.022 0.000 1.088 126 I CA 1.258 62.570 61.300 0.020 0.000 1.357 126 I CB -0.456 37.570 38.000 0.044 0.000 1.051 126 I HN 0.172 nan 8.210 nan 0.000 0.409 127 A N 0.205 123.040 122.820 0.024 0.000 1.902 127 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 127 A C 2.285 179.885 177.584 0.027 0.000 1.181 127 A CA 1.568 53.622 52.037 0.029 0.000 0.623 127 A CB -0.448 18.562 19.000 0.016 0.000 0.818 127 A HN 0.324 nan 8.150 nan 0.000 0.443 128 E N 0.192 120.403 120.200 0.019 0.000 2.106 128 E HA -0.091 4.256 4.350 -0.005 0.000 0.192 128 E C 2.373 178.986 176.600 0.021 0.000 0.984 128 E CA 1.216 57.628 56.400 0.020 0.000 0.806 128 E CB -0.300 29.410 29.700 0.017 0.000 0.750 128 E HN 0.572 nan 8.360 nan 0.000 0.458 129 S N 0.749 116.450 115.700 0.002 0.000 2.368 129 S HA -0.099 4.368 4.470 -0.005 0.000 0.225 129 S C 2.116 176.720 174.600 0.006 0.000 1.030 129 S CA 0.804 58.993 58.200 -0.017 0.000 0.999 129 S CB -0.158 62.983 63.200 -0.098 0.000 0.844 129 S HN 0.233 nan 8.310 nan 0.000 0.459 130 I N 1.957 122.527 120.570 -0.002 0.000 2.226 130 I HA -0.217 3.950 4.170 -0.005 0.000 0.245 130 I C 2.077 178.254 176.117 0.100 0.000 1.100 130 I CA 1.140 62.486 61.300 0.077 0.000 1.374 130 I CB -0.577 37.486 38.000 0.105 0.000 1.057 130 I HN 0.335 nan 8.210 nan 0.000 0.413 131 N N 0.960 119.700 118.700 0.068 0.000 2.104 131 N HA -0.184 4.553 4.740 -0.005 0.000 0.190 131 N C 1.959 177.504 175.510 0.058 0.000 1.024 131 N CA 1.214 54.299 53.050 0.059 0.000 0.853 131 N CB -0.101 38.411 38.487 0.043 0.000 1.008 131 N HN 0.277 nan 8.380 nan 0.000 0.424 132 I N 0.947 121.552 120.570 0.059 0.000 2.226 132 I HA -0.245 3.922 4.170 -0.005 0.000 0.245 132 I C 2.463 178.620 176.117 0.067 0.000 1.100 132 I CA 0.823 62.156 61.300 0.056 0.000 1.374 132 I CB -0.325 37.707 38.000 0.054 0.000 1.057 132 I HN 0.180 nan 8.210 nan 0.000 0.413 133 A N 0.803 123.687 122.820 0.107 0.000 1.898 133 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 133 A C 2.268 179.877 177.584 0.040 0.000 1.181 133 A CA 1.230 53.320 52.037 0.090 0.000 0.620 133 A CB -0.764 18.350 19.000 0.190 0.000 0.819 133 A HN 0.387 nan 8.150 nan 0.000 0.442 134 L N -0.707 120.554 121.223 0.063 0.000 2.201 134 L HA -0.149 4.188 4.340 -0.005 0.000 0.212 134 L C 2.139 179.029 176.870 0.033 0.000 1.105 134 L CA 1.591 56.460 54.840 0.047 0.000 0.775 134 L CB -0.454 41.645 42.059 0.066 0.000 0.913 134 L HN 0.445 nan 8.230 nan 0.000 0.440 135 D N -0.215 120.205 120.400 0.034 0.000 2.317 135 D HA -0.121 4.516 4.640 -0.005 0.000 0.211 135 D C 1.910 178.221 176.300 0.018 0.000 0.966 135 D CA 0.808 54.824 54.000 0.026 0.000 0.876 135 D CB 0.340 41.156 40.800 0.027 0.000 0.927 135 D HN -0.045 nan 8.370 nan 0.000 0.519 136 K N -0.325 120.083 120.400 0.014 0.000 2.353 136 K HA 0.153 4.470 4.320 -0.005 0.000 0.195 136 K C 0.562 177.159 176.600 -0.005 0.000 1.031 136 K CA 0.317 56.606 56.287 0.005 0.000 1.079 136 K CB 0.909 33.412 32.500 0.004 0.000 0.857 136 K HN 0.313 nan 8.250 nan 0.000 0.535 137 T N -2.100 112.450 114.554 -0.007 0.000 2.831 137 T HA 0.591 4.938 4.350 -0.005 0.000 0.287 137 T C -0.792 173.907 174.700 -0.002 0.000 1.070 137 T CA -0.849 61.243 62.100 -0.014 0.000 1.010 137 T CB 2.314 71.158 68.868 -0.040 0.000 1.264 137 T HN -0.092 nan 8.240 nan 0.000 0.532 138 Q N -1.007 118.792 119.800 -0.002 0.000 2.379 138 Q HA 0.562 4.899 4.340 -0.005 0.000 0.278 138 Q C 0.506 176.512 176.000 0.010 0.000 1.068 138 Q CA -0.626 55.182 55.803 0.008 0.000 0.816 138 Q CB 1.998 30.743 28.738 0.010 0.000 1.387 138 Q HN 1.419 nan 8.270 nan 0.000 0.413 139 G N 0.249 109.060 108.800 0.018 0.000 2.189 139 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.267 139 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.267 139 G C -0.151 174.763 174.900 0.024 0.000 0.975 139 G CA 0.394 45.508 45.100 0.022 0.000 0.644 139 G HN 0.389 nan 8.290 nan 0.000 0.537 140 V N 1.102 121.028 119.914 0.019 0.000 2.409 140 V HA 0.604 4.721 4.120 -0.005 0.000 0.291 140 V C 0.475 176.597 176.094 0.046 0.000 1.020 140 V CA -0.347 61.964 62.300 0.020 0.000 0.848 140 V CB 1.762 33.575 31.823 -0.017 0.000 0.990 140 V HN 0.230 nan 8.190 nan 0.000 0.430 141 T N 4.302 118.900 114.554 0.073 0.000 2.817 141 T HA 0.519 4.865 4.350 -0.005 0.000 0.293 141 T C 0.392 175.195 174.700 0.172 0.000 0.964 141 T CA -0.083 62.087 62.100 0.116 0.000 1.085 141 T CB 1.279 70.217 68.868 0.117 0.000 0.921 141 T HN 0.914 nan 8.240 nan 0.000 0.502 142 A N 3.717 126.682 122.820 0.241 0.000 2.350 142 A HA 0.496 4.813 4.320 -0.005 0.000 0.293 142 A C 0.063 177.935 177.584 0.480 0.000 1.231 142 A CA -0.509 51.801 52.037 0.455 0.000 0.883 142 A CB -0.086 19.201 19.000 0.479 0.000 1.133 142 A HN 0.690 nan 8.150 nan 0.000 0.533 143 V N 5.652 125.829 119.914 0.440 0.000 2.318 143 V HA 0.184 4.301 4.120 -0.005 0.000 0.271 143 V C 0.138 176.128 176.094 -0.174 0.000 1.030 143 V CA -0.108 62.284 62.300 0.153 0.000 0.844 143 V CB 0.526 32.413 31.823 0.108 0.000 1.015 143 V HN 0.717 nan 8.190 nan 0.000 0.460 144 I N 4.250 124.626 120.570 -0.323 0.000 2.396 144 I HA 0.260 4.427 4.170 -0.005 0.000 0.289 144 I C 0.652 176.556 176.117 -0.355 0.000 1.056 144 I CA 0.187 61.099 61.300 -0.648 0.000 1.365 144 I CB 0.558 38.337 38.000 -0.369 0.000 1.407 144 I HN 0.628 nan 8.210 nan 0.000 0.509 145 E N 7.229 127.217 120.200 -0.354 0.000 2.249 145 E HA 0.129 4.475 4.350 -0.005 0.000 0.280 145 E C -0.422 176.114 176.600 -0.107 0.000 1.016 145 E CA -0.830 55.455 56.400 -0.191 0.000 0.830 145 E CB 0.907 30.540 29.700 -0.112 0.000 1.081 145 E HN 0.640 nan 8.360 nan 0.000 0.395 146 N N 2.379 121.075 118.700 -0.007 0.000 2.444 146 N HA 0.058 4.795 4.740 -0.005 0.000 0.255 146 N C -0.499 175.104 175.510 0.155 0.000 1.255 146 N CA -0.177 52.932 53.050 0.099 0.000 0.933 146 N CB 1.111 39.713 38.487 0.191 0.000 1.143 146 N HN 0.454 nan 8.380 nan 0.000 0.453 147 T N -5.142 109.470 114.554 0.096 0.000 2.926 147 T HA 0.678 5.025 4.350 -0.005 0.000 0.289 147 T C 0.920 175.589 174.700 -0.051 0.000 1.054 147 T CA -0.480 61.537 62.100 -0.139 0.000 1.015 147 T CB 1.284 70.088 68.868 -0.106 0.000 1.167 147 T HN 0.593 nan 8.240 nan 0.000 0.526 148 A N -0.197 122.451 122.820 -0.287 0.000 2.066 148 A HA 0.508 4.825 4.320 -0.005 0.000 0.218 148 A C 1.888 179.413 177.584 -0.098 0.000 1.157 148 A CA 0.920 52.904 52.037 -0.089 0.000 0.670 148 A CB -1.332 17.612 19.000 -0.093 0.000 0.804 148 A HN 2.339 nan 8.150 nan 0.000 0.453 149 G N -1.119 107.626 108.800 -0.092 0.000 2.140 149 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.211 149 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.211 149 G C -0.094 174.630 174.900 -0.293 0.000 1.013 149 G CA 0.114 45.020 45.100 -0.323 0.000 0.705 149 G HN 0.597 nan 8.290 nan 0.000 0.508 150 Q N -0.277 119.433 119.800 -0.149 0.000 2.392 150 Q HA 0.431 4.768 4.340 -0.005 0.000 0.262 150 Q C 1.609 177.547 176.000 -0.103 0.000 1.003 150 Q CA 0.651 56.384 55.803 -0.116 0.000 0.888 150 Q CB 0.941 29.641 28.738 -0.064 0.000 1.260 150 Q HN 1.336 nan 8.270 nan 0.000 0.435 151 G N 1.740 110.480 108.800 -0.099 0.000 2.698 151 G HA2 -0.426 3.531 3.960 -0.005 0.000 0.337 151 G HA3 -0.426 3.531 3.960 -0.005 0.000 0.337 151 G C 0.616 175.446 174.900 -0.116 0.000 1.286 151 G CA 0.734 45.778 45.100 -0.092 0.000 1.000 151 G HN 0.892 nan 8.290 nan 0.000 0.547 152 S N 0.346 115.930 115.700 -0.193 0.000 2.582 152 S HA 0.255 4.722 4.470 -0.005 0.000 0.234 152 S C 0.440 174.846 174.600 -0.323 0.000 0.961 152 S CA 0.477 58.402 58.200 -0.458 0.000 0.953 152 S CB -0.316 62.374 63.200 -0.849 0.000 0.800 152 S HN 0.664 nan 8.310 nan 0.000 0.471 153 N N 1.712 120.360 118.700 -0.086 0.000 2.454 153 N HA 0.240 4.977 4.740 -0.005 0.000 0.260 153 N C -0.474 175.166 175.510 0.216 0.000 1.218 153 N CA 0.022 53.096 53.050 0.041 0.000 0.904 153 N CB 0.511 39.036 38.487 0.063 0.000 1.065 153 N HN 0.361 nan 8.380 nan 0.000 0.462 154 L N 0.601 121.926 121.223 0.170 0.000 2.416 154 L HA 0.470 4.807 4.340 -0.005 0.000 0.263 154 L C 1.435 178.426 176.870 0.201 0.000 1.065 154 L CA -0.494 54.448 54.840 0.170 0.000 0.798 154 L CB 1.171 43.188 42.059 -0.068 0.000 1.267 154 L HN 0.812 nan 8.230 nan 0.000 0.467 155 G N 0.370 109.325 108.800 0.259 0.000 2.144 155 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.218 155 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.218 155 G C 0.303 175.301 174.900 0.163 0.000 0.988 155 G CA 0.456 45.669 45.100 0.190 0.000 0.659 155 G HN 0.674 nan 8.290 nan 0.000 0.522 156 F N 0.118 120.180 119.950 0.187 0.000 2.743 156 F HA 0.577 5.100 4.527 -0.005 0.000 0.297 156 F C 0.832 176.602 175.800 -0.051 0.000 1.131 156 F CA -0.211 57.814 58.000 0.043 0.000 1.426 156 F CB 0.145 39.151 39.000 0.009 0.000 1.116 156 F HN 0.094 nan 8.300 nan 0.000 0.583 157 K N 0.493 120.496 120.400 -0.661 0.000 2.221 157 K HA 0.315 4.632 4.320 -0.005 0.000 0.258 157 K C 0.133 176.599 176.600 -0.223 0.000 0.944 157 K CA -0.817 55.146 56.287 -0.541 0.000 0.823 157 K CB 1.552 33.440 32.500 -1.021 0.000 1.113 157 K HN 0.063 nan 8.250 nan 0.000 0.431 158 F N 1.332 121.261 119.950 -0.036 0.000 2.202 158 F HA -0.231 4.293 4.527 -0.005 0.000 0.301 158 F C 1.609 177.354 175.800 -0.092 0.000 1.082 158 F CA 0.690 58.652 58.000 -0.063 0.000 1.313 158 F CB 0.132 39.102 39.000 -0.049 0.000 1.024 158 F HN 0.661 nan 8.300 nan 0.000 0.495 159 E N -0.452 119.781 120.200 0.055 0.000 2.160 159 E HA -0.204 4.143 4.350 -0.005 0.000 0.195 159 E C 1.626 178.261 176.600 0.058 0.000 0.991 159 E CA 1.294 57.705 56.400 0.018 0.000 0.810 159 E CB -0.460 29.229 29.700 -0.019 0.000 0.742 159 E HN 0.548 nan 8.360 nan 0.000 0.466 160 H N -0.251 118.777 119.070 -0.070 0.000 2.353 160 H HA -0.055 4.498 4.556 -0.005 0.000 0.300 160 H C 2.031 177.321 175.328 -0.063 0.000 1.090 160 H CA 0.965 56.954 56.048 -0.099 0.000 1.327 160 H CB -0.028 29.629 29.762 -0.175 0.000 1.383 160 H HN 0.095 nan 8.280 nan 0.000 0.508 161 L N 0.354 121.634 121.223 0.095 0.000 2.046 161 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 161 L C 2.945 179.778 176.870 -0.061 0.000 1.077 161 L CA 0.835 55.682 54.840 0.011 0.000 0.747 161 L CB -0.541 41.532 42.059 0.024 0.000 0.896 161 L HN 0.313 nan 8.230 nan 0.000 0.432 162 A N 0.218 123.002 122.820 -0.059 0.000 1.933 162 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 162 A C 2.556 180.093 177.584 -0.077 0.000 1.175 162 A CA 1.710 53.684 52.037 -0.106 0.000 0.628 162 A CB -0.645 18.310 19.000 -0.075 0.000 0.814 162 A HN 0.402 nan 8.150 nan 0.000 0.444 163 A N -0.101 122.702 122.820 -0.028 0.000 1.933 163 A HA -0.054 4.262 4.320 -0.005 0.000 0.218 163 A C 2.109 179.674 177.584 -0.032 0.000 1.175 163 A CA 1.478 53.502 52.037 -0.021 0.000 0.628 163 A CB -0.560 18.440 19.000 0.000 0.000 0.814 163 A HN 0.502 nan 8.150 nan 0.000 0.444 164 I N -0.365 120.186 120.570 -0.032 0.000 2.202 164 I HA -0.237 3.929 4.170 -0.005 0.000 0.242 164 I C 2.264 178.353 176.117 -0.047 0.000 1.091 164 I CA 1.261 62.546 61.300 -0.024 0.000 1.368 164 I CB -0.332 37.665 38.000 -0.005 0.000 1.058 164 I HN 0.283 nan 8.210 nan 0.000 0.410 165 I N 0.789 121.292 120.570 -0.112 0.000 2.264 165 I HA -0.329 3.838 4.170 -0.005 0.000 0.248 165 I C 2.176 178.221 176.117 -0.121 0.000 1.111 165 I CA 1.692 62.880 61.300 -0.188 0.000 1.382 165 I CB -0.479 37.253 38.000 -0.447 0.000 1.060 165 I HN 0.283 nan 8.210 nan 0.000 0.418 166 D N 0.874 121.219 120.400 -0.090 0.000 2.182 166 D HA -0.146 4.491 4.640 -0.005 0.000 0.201 166 D C 2.092 178.380 176.300 -0.019 0.000 0.986 166 D CA 1.452 55.425 54.000 -0.044 0.000 0.847 166 D CB -0.093 40.688 40.800 -0.032 0.000 0.942 166 D HN 0.296 nan 8.370 nan 0.000 0.467 167 G N -0.682 108.108 108.800 -0.017 0.000 2.880 167 G HA2 0.086 4.043 3.960 -0.005 0.000 0.209 167 G HA3 0.086 4.043 3.960 -0.005 0.000 0.209 167 G C 0.307 175.213 174.900 0.010 0.000 1.157 167 G CA -0.113 44.987 45.100 -0.001 0.000 0.779 167 G HN 0.160 nan 8.290 nan 0.000 0.539 168 V N 1.013 120.932 119.914 0.009 0.000 2.488 168 V HA 0.129 4.246 4.120 -0.005 0.000 0.277 168 V C 1.336 177.451 176.094 0.034 0.000 1.046 168 V CA -0.204 62.113 62.300 0.029 0.000 0.986 168 V CB 1.607 33.451 31.823 0.036 0.000 0.989 168 V HN 0.497 nan 8.190 nan 0.000 0.475 169 E N 3.184 123.408 120.200 0.040 0.000 2.015 169 E HA -0.172 4.174 4.350 -0.005 0.000 0.191 169 E C 0.766 177.396 176.600 0.050 0.000 0.991 169 E CA 0.962 57.386 56.400 0.040 0.000 0.802 169 E CB 0.155 29.876 29.700 0.036 0.000 0.759 169 E HN 0.796 nan 8.360 nan 0.000 0.447 170 D N 0.511 120.945 120.400 0.057 0.000 2.483 170 D HA 0.005 4.642 4.640 -0.005 0.000 0.220 170 D C 0.402 176.756 176.300 0.090 0.000 1.173 170 D CA -0.033 54.007 54.000 0.066 0.000 0.964 170 D CB 0.479 41.315 40.800 0.061 0.000 1.046 170 D HN -0.009 nan 8.370 nan 0.000 0.517 171 K N 0.990 121.452 120.400 0.105 0.000 2.281 171 K HA -0.109 4.208 4.320 -0.005 0.000 0.203 171 K C 1.721 178.435 176.600 0.190 0.000 1.046 171 K CA 0.618 57.007 56.287 0.170 0.000 0.938 171 K CB -0.267 32.353 32.500 0.200 0.000 0.737 171 K HN 0.433 nan 8.250 nan 0.000 0.458 172 S N 0.323 116.095 115.700 0.119 0.000 2.515 172 S HA -0.031 4.436 4.470 -0.005 0.000 0.231 172 S C 1.377 176.040 174.600 0.105 0.000 0.987 172 S CA 0.388 58.644 58.200 0.094 0.000 0.936 172 S CB 0.020 63.256 63.200 0.060 0.000 0.766 172 S HN 0.224 nan 8.310 nan 0.000 0.528 173 R N 0.185 120.755 120.500 0.117 0.000 2.700 173 R HA 0.501 4.838 4.340 -0.005 0.000 0.399 173 R C -1.126 175.264 176.300 0.150 0.000 1.115 173 R CA -0.069 56.102 56.100 0.118 0.000 1.058 173 R CB 1.378 31.732 30.300 0.091 0.000 1.389 173 R HN 0.305 nan 8.270 nan 0.000 0.582 174 V N -0.605 119.416 119.914 0.178 0.000 2.841 174 V HA 0.900 5.017 4.120 -0.005 0.000 0.310 174 V C -0.656 175.566 176.094 0.214 0.000 1.090 174 V CA -0.400 62.007 62.300 0.177 0.000 0.930 174 V CB 2.006 33.895 31.823 0.110 0.000 1.014 174 V HN 0.386 nan 8.190 nan 0.000 0.425 175 G N 3.404 112.305 108.800 0.168 0.000 2.634 175 G HA2 0.743 4.700 3.960 -0.005 0.000 0.309 175 G HA3 0.743 4.700 3.960 -0.005 0.000 0.309 175 G C -1.232 173.716 174.900 0.080 0.000 1.299 175 G CA 0.112 45.324 45.100 0.186 0.000 0.798 175 G HN 1.683 nan 8.290 nan 0.000 0.490 176 V N -3.414 116.553 119.914 0.088 0.000 3.078 176 V HA 0.830 4.947 4.120 -0.005 0.000 0.311 176 V C -0.775 175.314 176.094 -0.008 0.000 1.138 176 V CA -1.100 61.211 62.300 0.018 0.000 1.007 176 V CB 1.248 33.108 31.823 0.063 0.000 1.045 176 V HN 1.517 nan 8.190 nan 0.000 0.432 177 C N 4.820 124.065 119.300 -0.091 0.000 2.396 177 C HA 0.781 5.238 4.460 -0.005 0.000 0.321 177 C C -0.755 174.121 174.990 -0.190 0.000 1.233 177 C CA -0.408 58.517 59.018 -0.154 0.000 1.440 177 C CB 0.307 27.889 27.740 -0.263 0.000 2.110 177 C HN 0.844 nan 8.230 nan 0.000 0.473 178 I N 5.551 126.019 120.570 -0.171 0.000 2.321 178 I HA 0.328 4.495 4.170 -0.005 0.000 0.291 178 I C 0.102 176.167 176.117 -0.087 0.000 0.998 178 I CA 0.328 61.548 61.300 -0.133 0.000 1.227 178 I CB 1.248 39.136 38.000 -0.187 0.000 1.368 178 I HN 0.707 nan 8.210 nan 0.000 0.466 179 D N 4.963 125.312 120.400 -0.084 0.000 2.317 179 D HA 0.113 4.750 4.640 -0.005 0.000 0.234 179 D C 1.249 177.556 176.300 0.013 0.000 1.112 179 D CA -0.165 53.774 54.000 -0.102 0.000 0.840 179 D CB 1.654 42.198 40.800 -0.427 0.000 1.078 179 D HN 0.677 nan 8.370 nan 0.000 0.486 180 T N 0.523 115.123 114.554 0.078 0.000 2.788 180 T HA -0.201 4.146 4.350 -0.005 0.000 0.268 180 T C 2.191 176.998 174.700 0.179 0.000 1.044 180 T CA 1.076 63.255 62.100 0.132 0.000 1.139 180 T CB -0.642 68.311 68.868 0.142 0.000 0.867 180 T HN 0.554 nan 8.240 nan 0.000 0.454 181 C N 1.574 120.950 119.300 0.127 0.000 2.453 181 C HA -0.060 4.397 4.460 -0.005 0.000 0.277 181 C C 2.627 177.833 174.990 0.360 0.000 1.262 181 C CA 1.007 60.154 59.018 0.215 0.000 1.718 181 C CB -1.545 26.231 27.740 0.059 0.000 2.031 181 C HN 0.716 nan 8.230 nan 0.000 0.480 182 H N 0.385 119.557 119.070 0.169 0.000 2.321 182 H HA -0.075 4.478 4.556 -0.005 0.000 0.300 182 H C 2.570 178.012 175.328 0.191 0.000 1.087 182 H CA 1.317 57.464 56.048 0.165 0.000 1.319 182 H CB -0.146 29.690 29.762 0.124 0.000 1.379 182 H HN 0.613 nan 8.280 nan 0.000 0.501 183 A N 1.249 124.273 122.820 0.340 0.000 1.883 183 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 183 A C 2.169 179.977 177.584 0.373 0.000 1.186 183 A CA 1.506 53.736 52.037 0.322 0.000 0.624 183 A CB -0.909 18.212 19.000 0.202 0.000 0.822 183 A HN 0.431 nan 8.150 nan 0.000 0.444 184 F N 1.012 121.089 119.950 0.211 0.000 2.102 184 F HA -0.073 4.451 4.527 -0.005 0.000 0.298 184 F C 2.523 178.432 175.800 0.182 0.000 1.105 184 F CA 1.244 59.389 58.000 0.241 0.000 1.239 184 F CB -0.546 38.577 39.000 0.205 0.000 0.991 184 F HN 0.238 nan 8.300 nan 0.000 0.474 185 A N 0.162 123.076 122.820 0.157 0.000 1.972 185 A HA -0.005 4.312 4.320 -0.005 0.000 0.219 185 A C 2.246 179.723 177.584 -0.180 0.000 1.169 185 A CA 1.524 53.538 52.037 -0.038 0.000 0.635 185 A CB -1.462 17.601 19.000 0.105 0.000 0.810 185 A HN 0.479 nan 8.150 nan 0.000 0.446 186 A N -2.123 120.652 122.820 -0.075 0.000 2.208 186 A HA 0.411 4.728 4.320 -0.005 0.000 0.209 186 A C 1.692 179.067 177.584 -0.348 0.000 1.161 186 A CA 1.294 53.252 52.037 -0.132 0.000 0.782 186 A CB -0.667 18.397 19.000 0.107 0.000 0.816 186 A HN 1.815 nan 8.150 nan 0.000 0.477 187 G N -2.703 105.814 108.800 -0.472 0.000 2.192 187 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.193 187 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.193 187 G C -0.171 174.522 174.900 -0.345 0.000 0.999 187 G CA -0.116 44.545 45.100 -0.731 0.000 0.659 187 G HN 0.374 nan 8.290 nan 0.000 0.503 188 Y N 1.865 122.173 120.300 0.013 0.000 2.454 188 Y HA 0.491 5.038 4.550 -0.005 0.000 0.345 188 Y C 0.558 176.623 175.900 0.275 0.000 0.970 188 Y CA -0.943 57.200 58.100 0.072 0.000 1.204 188 Y CB 0.943 39.339 38.460 -0.108 0.000 1.122 188 Y HN 0.061 nan 8.280 nan 0.000 0.514 189 D N 3.316 123.937 120.400 0.369 0.000 2.414 189 D HA 0.160 4.797 4.640 -0.005 0.000 0.242 189 D C 0.096 176.445 176.300 0.082 0.000 1.129 189 D CA 0.512 54.580 54.000 0.114 0.000 0.885 189 D CB 1.023 41.655 40.800 -0.281 0.000 1.198 189 D HN 0.638 nan 8.370 nan 0.000 0.437 190 L N 2.853 124.118 121.223 0.070 0.000 3.521 190 L HA 0.235 4.572 4.340 -0.005 0.000 0.323 190 L C 1.795 178.552 176.870 -0.187 0.000 1.268 190 L CA -0.211 54.572 54.840 -0.095 0.000 1.064 190 L CB 0.452 42.452 42.059 -0.099 0.000 1.455 190 L HN 0.162 nan 8.230 nan 0.000 0.622 191 R N 0.455 120.863 120.500 -0.153 0.000 2.280 191 R HA 0.021 4.358 4.340 -0.005 0.000 0.207 191 R C 0.577 176.779 176.300 -0.164 0.000 1.043 191 R CA 1.108 57.106 56.100 -0.170 0.000 1.006 191 R CB 0.034 30.260 30.300 -0.123 0.000 0.885 191 R HN 0.373 nan 8.270 nan 0.000 0.467 192 T N -5.196 109.254 114.554 -0.173 0.000 2.883 192 T HA 0.295 4.642 4.350 -0.005 0.000 0.301 192 T C -2.531 172.041 174.700 -0.213 0.000 1.158 192 T CA -2.024 59.983 62.100 -0.155 0.000 1.007 192 T CB 2.537 71.337 68.868 -0.113 0.000 1.186 192 T HN -0.353 nan 8.240 nan 0.000 0.499 193 P HA -0.013 nan 4.420 nan 0.000 0.216 193 P C 1.692 178.821 177.300 -0.285 0.000 1.150 193 P CA 1.695 64.639 63.100 -0.261 0.000 0.837 193 P CB -0.225 31.484 31.700 0.015 0.000 0.786 194 A N -0.025 122.715 122.820 -0.134 0.000 1.902 194 A HA -0.215 4.102 4.320 -0.005 0.000 0.217 194 A C 2.152 179.664 177.584 -0.120 0.000 1.181 194 A CA 1.534 53.521 52.037 -0.084 0.000 0.623 194 A CB -1.021 17.954 19.000 -0.041 0.000 0.818 194 A HN 0.091 nan 8.150 nan 0.000 0.443 195 E N -0.460 119.646 120.200 -0.156 0.000 2.106 195 E HA -0.138 4.209 4.350 -0.005 0.000 0.192 195 E C 2.172 178.657 176.600 -0.192 0.000 0.984 195 E CA 1.133 57.450 56.400 -0.138 0.000 0.806 195 E CB -0.681 28.934 29.700 -0.141 0.000 0.750 195 E HN 0.654 nan 8.360 nan 0.000 0.458 196 C N 1.148 120.216 119.300 -0.388 0.000 2.429 196 C HA -0.086 4.371 4.460 -0.005 0.000 0.277 196 C C 2.528 177.259 174.990 -0.432 0.000 1.262 196 C CA 0.538 59.199 59.018 -0.596 0.000 1.733 196 C CB -0.743 26.150 27.740 -1.411 0.000 2.010 196 C HN 0.498 nan 8.230 nan 0.000 0.483 197 E N 0.788 120.779 120.200 -0.348 0.000 2.058 197 E HA -0.264 4.083 4.350 -0.005 0.000 0.194 197 E C 2.203 178.891 176.600 0.147 0.000 0.997 197 E CA 1.205 57.651 56.400 0.077 0.000 0.801 197 E CB -0.248 29.530 29.700 0.130 0.000 0.746 197 E HN 0.613 nan 8.360 nan 0.000 0.450 198 K N 0.554 120.991 120.400 0.061 0.000 2.026 198 K HA -0.139 4.178 4.320 -0.005 0.000 0.208 198 K C 2.194 178.877 176.600 0.138 0.000 1.048 198 K CA 1.717 58.062 56.287 0.097 0.000 0.929 198 K CB -0.084 32.449 32.500 0.054 0.000 0.713 198 K HN -0.004 nan 8.250 nan 0.000 0.439 199 T N 0.549 115.147 114.554 0.074 0.000 2.746 199 T HA -0.111 4.236 4.350 -0.005 0.000 0.267 199 T C 1.411 176.120 174.700 0.015 0.000 1.039 199 T CA 1.470 63.597 62.100 0.045 0.000 1.142 199 T CB -0.245 68.538 68.868 -0.141 0.000 0.866 199 T HN 0.175 nan 8.240 nan 0.000 0.444 200 F N 0.997 121.115 119.950 0.279 0.000 2.558 200 F HA 0.303 4.827 4.527 -0.004 0.000 0.298 200 F C 2.343 178.423 175.800 0.466 0.000 1.119 200 F CA 0.090 58.346 58.000 0.426 0.000 1.451 200 F CB -0.477 38.907 39.000 0.641 0.000 1.091 200 F HN 0.117 nan 8.300 nan 0.000 0.563 201 A N -0.483 122.607 122.820 0.451 0.000 1.929 201 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 201 A C 2.139 179.893 177.584 0.283 0.000 1.176 201 A CA 1.646 53.888 52.037 0.342 0.000 0.628 201 A CB -0.659 18.486 19.000 0.241 0.000 0.816 201 A HN 0.276 nan 8.150 nan 0.000 0.444 202 D N -0.734 119.840 120.400 0.290 0.000 2.097 202 D HA -0.184 4.453 4.640 -0.005 0.000 0.195 202 D C 1.706 178.186 176.300 0.300 0.000 0.989 202 D CA 1.405 55.588 54.000 0.305 0.000 0.827 202 D CB -0.342 40.695 40.800 0.394 0.000 0.966 202 D HN 0.342 nan 8.370 nan 0.000 0.456 203 F N 1.386 121.372 119.950 0.060 0.000 2.126 203 F HA -0.133 4.391 4.527 -0.006 0.000 0.299 203 F C 2.177 177.871 175.800 -0.176 0.000 1.096 203 F CA 1.892 59.642 58.000 -0.415 0.000 1.255 203 F CB -0.502 38.038 39.000 -0.767 0.000 0.997 203 F HN 0.012 nan 8.300 nan 0.000 0.479 204 A N 0.614 123.480 122.820 0.077 0.000 1.902 204 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 204 A C 2.354 179.928 177.584 -0.017 0.000 1.181 204 A CA 1.655 53.749 52.037 0.096 0.000 0.623 204 A CB -0.653 18.564 19.000 0.362 0.000 0.818 204 A HN 0.465 nan 8.150 nan 0.000 0.443 205 R N -0.806 119.713 120.500 0.031 0.000 2.115 205 R HA -0.068 4.269 4.340 -0.005 0.000 0.226 205 R C 2.412 178.700 176.300 -0.021 0.000 1.100 205 R CA 1.785 57.900 56.100 0.025 0.000 0.980 205 R CB -0.436 29.905 30.300 0.068 0.000 0.875 205 R HN 0.776 nan 8.270 nan 0.000 0.445 206 T N -2.389 112.129 114.554 -0.059 0.000 2.925 206 T HA 0.062 4.409 4.350 -0.005 0.000 0.245 206 T C 1.965 176.555 174.700 -0.183 0.000 1.025 206 T CA 0.589 62.649 62.100 -0.068 0.000 1.149 206 T CB -0.236 68.656 68.868 0.041 0.000 0.866 206 T HN -0.055 nan 8.240 nan 0.000 0.437 207 V N 0.871 120.521 119.914 -0.439 0.000 2.627 207 V HA 0.539 4.656 4.120 -0.005 0.000 0.239 207 V C 1.409 177.272 176.094 -0.385 0.000 1.077 207 V CA 0.747 62.738 62.300 -0.516 0.000 1.103 207 V CB -0.650 30.633 31.823 -0.899 0.000 0.802 207 V HN 1.071 nan 8.190 nan 0.000 0.482 208 G N -0.634 107.788 108.800 -0.630 0.000 3.067 208 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.686 208 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.686 208 G C -0.281 174.478 174.900 -0.234 0.000 1.119 208 G CA -0.333 44.610 45.100 -0.262 0.000 0.790 208 G HN 0.060 nan 8.290 nan 0.000 0.605 209 F N 1.258 121.162 119.950 -0.077 0.000 2.408 209 F HA -0.042 4.483 4.527 -0.004 0.000 0.300 209 F C 2.788 178.580 175.800 -0.014 0.000 1.090 209 F CA 1.810 59.857 58.000 0.079 0.000 1.427 209 F CB 0.139 39.145 39.000 0.009 0.000 1.070 209 F HN 0.724 nan 8.300 nan 0.000 0.549 210 K N -0.753 119.659 120.400 0.021 0.000 2.360 210 K HA -0.199 4.118 4.320 -0.005 0.000 0.201 210 K C 1.004 177.460 176.600 -0.240 0.000 1.046 210 K CA 1.669 57.863 56.287 -0.155 0.000 0.945 210 K CB -0.683 31.631 32.500 -0.309 0.000 0.750 210 K HN 0.326 nan 8.250 nan 0.000 0.464 211 Y N 0.651 120.957 120.300 0.010 0.000 2.457 211 Y HA 0.188 4.735 4.550 -0.005 0.000 0.263 211 Y C 0.405 176.339 175.900 0.056 0.000 1.164 211 Y CA -1.070 57.038 58.100 0.014 0.000 1.274 211 Y CB 0.584 39.023 38.460 -0.035 0.000 1.097 211 Y HN -0.007 nan 8.280 nan 0.000 0.523 212 L N 1.812 123.158 121.223 0.204 0.000 2.433 212 L HA 0.137 4.474 4.340 -0.005 0.000 0.275 212 L C 0.756 177.696 176.870 0.116 0.000 1.128 212 L CA 0.486 55.420 54.840 0.156 0.000 0.875 212 L CB 0.443 42.561 42.059 0.099 0.000 1.171 212 L HN 0.092 nan 8.230 nan 0.000 0.463 213 R N 3.720 124.280 120.500 0.100 0.000 2.446 213 R HA 0.487 4.824 4.340 -0.005 0.000 0.254 213 R C 0.247 176.598 176.300 0.085 0.000 0.918 213 R CA 0.383 56.539 56.100 0.094 0.000 1.069 213 R CB 0.894 31.253 30.300 0.098 0.000 1.194 213 R HN 0.786 nan 8.270 nan 0.000 0.534 214 G N 0.155 108.997 108.800 0.069 0.000 2.466 214 G HA2 0.482 4.438 3.960 -0.005 0.000 0.291 214 G HA3 0.482 4.438 3.960 -0.005 0.000 0.291 214 G C -1.425 173.503 174.900 0.047 0.000 1.460 214 G CA -0.640 44.504 45.100 0.074 0.000 0.791 214 G HN -0.156 nan 8.290 nan 0.000 0.505 215 M N 0.507 120.157 119.600 0.083 0.000 2.484 215 M HA 0.424 4.901 4.480 -0.005 0.000 0.289 215 M C -1.285 175.118 176.300 0.171 0.000 1.206 215 M CA -0.559 54.784 55.300 0.071 0.000 0.892 215 M CB 2.047 34.709 32.600 0.104 0.000 1.712 215 M HN 0.703 nan 8.290 nan 0.000 0.462 216 H N 2.525 121.610 119.070 0.024 0.000 2.595 216 H HA 0.523 5.076 4.556 -0.005 0.000 0.313 216 H C -0.797 174.543 175.328 0.020 0.000 1.023 216 H CA -0.616 55.433 56.048 0.001 0.000 1.218 216 H CB 1.567 31.300 29.762 -0.048 0.000 1.403 216 H HN 0.420 nan 8.280 nan 0.000 0.477 217 L N 4.705 126.022 121.223 0.157 0.000 2.288 217 L HA 0.287 4.623 4.340 -0.005 0.000 0.283 217 L C -0.418 176.492 176.870 0.067 0.000 1.072 217 L CA -0.089 54.877 54.840 0.211 0.000 0.862 217 L CB -0.043 42.128 42.059 0.186 0.000 1.245 217 L HN 0.627 nan 8.230 nan 0.000 0.432 218 N N 1.354 120.134 118.700 0.134 0.000 2.249 218 N HA 0.284 5.021 4.740 -0.005 0.000 0.296 218 N C -1.027 174.592 175.510 0.180 0.000 1.051 218 N CA -0.830 52.223 53.050 0.005 0.000 0.815 218 N CB 2.376 40.721 38.487 -0.236 0.000 1.487 218 N HN 0.399 nan 8.380 nan 0.000 0.475 219 D N 0.712 121.170 120.400 0.096 0.000 2.433 219 D HA 0.542 5.179 4.640 -0.005 0.000 0.255 219 D C -0.906 175.506 176.300 0.187 0.000 1.226 219 D CA -0.269 53.851 54.000 0.199 0.000 1.015 219 D CB 1.318 42.157 40.800 0.066 0.000 1.091 219 D HN 0.509 nan 8.370 nan 0.000 0.527 220 A N 1.154 124.069 122.820 0.159 0.000 2.330 220 A HA 0.303 4.620 4.320 -0.005 0.000 0.313 220 A C 0.750 178.509 177.584 0.291 0.000 1.124 220 A CA -0.628 51.560 52.037 0.252 0.000 0.774 220 A CB 1.429 20.631 19.000 0.336 0.000 1.198 220 A HN 0.597 nan 8.150 nan 0.000 0.465 221 K N 1.706 122.291 120.400 0.309 0.000 2.186 221 K HA -0.007 4.310 4.320 -0.005 0.000 0.202 221 K C 1.022 177.763 176.600 0.236 0.000 1.052 221 K CA 1.308 57.766 56.287 0.284 0.000 0.965 221 K CB -0.036 32.539 32.500 0.126 0.000 0.746 221 K HN 0.819 nan 8.250 nan 0.000 0.457 222 S N 0.289 116.135 115.700 0.243 0.000 2.624 222 S HA 0.116 4.583 4.470 -0.005 0.000 0.263 222 S C 0.292 175.072 174.600 0.300 0.000 1.287 222 S CA -0.522 57.806 58.200 0.214 0.000 0.990 222 S CB 1.043 64.350 63.200 0.178 0.000 0.950 222 S HN 0.333 nan 8.310 nan 0.000 0.561 223 T N -1.641 113.034 114.554 0.202 0.000 2.912 223 T HA 0.494 4.841 4.350 -0.005 0.000 0.280 223 T C -0.195 174.481 174.700 -0.041 0.000 0.989 223 T CA -0.961 61.270 62.100 0.218 0.000 0.995 223 T CB 0.257 69.203 68.868 0.130 0.000 1.077 223 T HN 0.580 nan 8.240 nan 0.000 0.531 224 F N 1.481 121.168 119.950 -0.439 0.000 2.593 224 F HA 0.333 4.857 4.527 -0.005 0.000 0.393 224 F C 1.557 177.052 175.800 -0.508 0.000 1.037 224 F CA 1.152 58.559 58.000 -0.987 0.000 1.195 224 F CB -0.493 38.124 39.000 -0.638 0.000 1.034 224 F HN 1.123 nan 8.300 nan 0.000 0.552 225 G N 3.480 111.639 108.800 -1.069 0.000 2.166 225 G HA2 -0.412 3.545 3.960 -0.005 0.000 0.260 225 G HA3 -0.412 3.545 3.960 -0.005 0.000 0.260 225 G C 1.120 175.745 174.900 -0.458 0.000 0.986 225 G CA 0.702 45.293 45.100 -0.849 0.000 0.683 225 G HN 0.922 nan 8.290 nan 0.000 0.527 226 S N 0.202 115.709 115.700 -0.321 0.000 2.481 226 S HA -0.002 4.465 4.470 -0.005 0.000 0.231 226 S C 1.735 176.230 174.600 -0.175 0.000 0.996 226 S CA 1.396 59.483 58.200 -0.188 0.000 0.942 226 S CB -0.301 62.844 63.200 -0.091 0.000 0.768 226 S HN 0.785 nan 8.310 nan 0.000 0.520 227 R N -0.542 119.837 120.500 -0.200 0.000 3.651 227 R HA -0.115 4.222 4.340 -0.005 0.000 0.292 227 R C -0.991 175.237 176.300 -0.119 0.000 1.161 227 R CA 0.638 56.617 56.100 -0.200 0.000 0.787 227 R CB -2.816 27.316 30.300 -0.279 0.000 1.249 227 R HN 0.352 nan 8.270 nan 0.000 0.476 228 V N 0.871 120.754 119.914 -0.052 0.000 2.495 228 V HA 0.212 4.329 4.120 -0.005 0.000 0.298 228 V C 0.246 176.382 176.094 0.071 0.000 1.031 228 V CA -0.762 61.537 62.300 -0.001 0.000 0.871 228 V CB 2.279 34.109 31.823 0.012 0.000 0.988 228 V HN 0.001 nan 8.190 nan 0.000 0.432 229 D N 5.033 125.482 120.400 0.082 0.000 2.479 229 D HA 0.296 4.933 4.640 -0.005 0.000 0.218 229 D C -0.312 176.116 176.300 0.213 0.000 1.131 229 D CA -0.337 53.774 54.000 0.186 0.000 0.916 229 D CB 0.190 41.068 40.800 0.131 0.000 1.022 229 D HN 0.266 nan 8.370 nan 0.000 0.515 230 R N 2.857 123.521 120.500 0.274 0.000 2.500 230 R HA 0.252 4.589 4.340 -0.005 0.000 0.299 230 R C -0.110 176.398 176.300 0.346 0.000 1.038 230 R CA -0.598 55.631 56.100 0.214 0.000 0.903 230 R CB 0.881 31.253 30.300 0.122 0.000 1.177 230 R HN 0.544 nan 8.270 nan 0.000 0.455 231 H N 0.915 120.063 119.070 0.130 0.000 2.597 231 H HA 0.331 4.884 4.556 -0.005 0.000 0.370 231 H C 0.009 175.411 175.328 0.122 0.000 1.281 231 H CA -0.231 55.905 56.048 0.146 0.000 1.422 231 H CB 1.246 31.086 29.762 0.130 0.000 1.524 231 H HN 0.361 nan 8.280 nan 0.000 0.607 232 H N -0.854 118.342 119.070 0.209 0.000 3.014 232 H HA 0.176 4.729 4.556 -0.005 0.000 0.337 232 H C -0.910 174.450 175.328 0.053 0.000 1.320 232 H CA -0.736 55.377 56.048 0.109 0.000 1.128 232 H CB 1.797 31.606 29.762 0.079 0.000 1.862 232 H HN 0.564 nan 8.280 nan 0.000 0.536 233 S N 1.642 117.599 115.700 0.428 0.000 2.579 233 S HA 0.222 4.689 4.470 -0.005 0.000 0.275 233 S C 0.429 174.965 174.600 -0.106 0.000 1.345 233 S CA -0.671 57.596 58.200 0.112 0.000 1.031 233 S CB 0.156 63.412 63.200 0.094 0.000 0.892 233 S HN 0.303 nan 8.310 nan 0.000 0.529 234 L N 2.338 123.416 121.223 -0.241 0.000 2.601 234 L HA 0.170 4.507 4.340 -0.005 0.000 0.277 234 L C 1.648 178.306 176.870 -0.352 0.000 1.219 234 L CA 0.498 55.072 54.840 -0.444 0.000 0.915 234 L CB -0.858 40.833 42.059 -0.614 0.000 1.160 234 L HN 1.085 nan 8.230 nan 0.000 0.494 235 G N 2.121 110.798 108.800 -0.205 0.000 2.267 235 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.257 235 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.257 235 G C 0.799 175.595 174.900 -0.172 0.000 0.998 235 G CA 0.407 45.425 45.100 -0.135 0.000 0.620 235 G HN 0.724 nan 8.290 nan 0.000 0.529 236 E N 0.531 120.557 120.200 -0.290 0.000 2.452 236 E HA 0.306 4.653 4.350 -0.005 0.000 0.197 236 E C 1.778 178.021 176.600 -0.594 0.000 1.022 236 E CA 0.278 56.406 56.400 -0.454 0.000 0.890 236 E CB 0.460 29.797 29.700 -0.606 0.000 0.918 236 E HN 0.545 nan 8.360 nan 0.000 0.496 237 G N 0.591 109.168 108.800 -0.371 0.000 2.583 237 G HA2 0.036 3.992 3.960 -0.005 0.000 0.280 237 G HA3 0.036 3.992 3.960 -0.005 0.000 0.280 237 G C 0.249 175.114 174.900 -0.059 0.000 1.376 237 G CA -0.455 44.562 45.100 -0.138 0.000 1.043 237 G HN -0.002 nan 8.290 nan 0.000 0.538 238 N N -1.052 117.641 118.700 -0.013 0.000 2.467 238 N HA 0.091 4.828 4.740 -0.005 0.000 0.184 238 N C 1.846 177.161 175.510 -0.326 0.000 1.106 238 N CA 0.003 53.031 53.050 -0.036 0.000 0.892 238 N CB 0.252 38.873 38.487 0.223 0.000 0.969 238 N HN 0.362 nan 8.380 nan 0.000 0.454 239 I N -0.153 120.148 120.570 -0.448 0.000 2.429 239 I HA 0.127 4.293 4.170 -0.005 0.000 0.247 239 I C 1.175 177.166 176.117 -0.211 0.000 1.099 239 I CA 0.285 61.261 61.300 -0.539 0.000 1.422 239 I CB -0.294 37.439 38.000 -0.445 0.000 1.112 239 I HN 0.118 nan 8.210 nan 0.000 0.430 240 G N 1.077 109.854 108.800 -0.037 0.000 2.707 240 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.686 240 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.686 240 G C 0.482 175.497 174.900 0.192 0.000 1.315 240 G CA 0.017 45.145 45.100 0.047 0.000 0.832 240 G HN 0.488 nan 8.290 nan 0.000 0.573 241 H N -0.276 118.875 119.070 0.136 0.000 2.495 241 H HA 0.020 4.573 4.556 -0.006 0.000 0.287 241 H C 1.717 177.275 175.328 0.383 0.000 1.033 241 H CA 1.628 57.854 56.048 0.297 0.000 1.307 241 H CB -0.140 29.706 29.762 0.140 0.000 1.401 241 H HN 0.466 nan 8.280 nan 0.000 0.555 242 D N 1.976 122.229 120.400 -0.246 0.000 2.116 242 D HA -0.128 4.509 4.640 -0.005 0.000 0.193 242 D C 2.418 178.717 176.300 -0.002 0.000 0.998 242 D CA 2.015 55.937 54.000 -0.130 0.000 0.836 242 D CB -0.440 40.233 40.800 -0.211 0.000 0.951 242 D HN 0.527 nan 8.370 nan 0.000 0.449 243 A N -0.078 122.643 122.820 -0.165 0.000 1.940 243 A HA -0.171 4.146 4.320 -0.005 0.000 0.219 243 A C 2.099 179.536 177.584 -0.246 0.000 1.176 243 A CA 1.176 53.036 52.037 -0.296 0.000 0.631 243 A CB -1.006 17.633 19.000 -0.602 0.000 0.814 243 A HN 0.234 nan 8.150 nan 0.000 0.446 244 F N -0.690 119.377 119.950 0.194 0.000 2.206 244 F HA -0.013 4.510 4.527 -0.006 0.000 0.298 244 F C 2.424 178.314 175.800 0.151 0.000 1.090 244 F CA 1.347 59.476 58.000 0.214 0.000 1.323 244 F CB -0.235 38.987 39.000 0.370 0.000 1.028 244 F HN 0.154 nan 8.300 nan 0.000 0.492 245 R N -0.350 120.339 120.500 0.315 0.000 2.075 245 R HA -0.221 4.116 4.340 -0.005 0.000 0.232 245 R C 2.199 178.539 176.300 0.066 0.000 1.126 245 R CA 1.761 57.912 56.100 0.085 0.000 0.963 245 R CB -0.745 29.635 30.300 0.133 0.000 0.858 245 R HN 0.429 nan 8.270 nan 0.000 0.435 246 W N 1.235 122.501 121.300 -0.058 0.000 2.335 246 W HA -0.160 4.498 4.660 -0.004 0.000 0.311 246 W C 1.696 178.135 176.519 -0.132 0.000 1.213 246 W CA 1.684 58.983 57.345 -0.078 0.000 1.274 246 W CB -0.236 29.184 29.460 -0.066 0.000 1.148 246 W HN 0.034 nan 8.180 nan 0.000 0.498 247 I N 0.242 120.823 120.570 0.017 0.000 2.226 247 I HA -0.373 3.794 4.170 -0.005 0.000 0.245 247 I C 2.283 178.193 176.117 -0.344 0.000 1.100 247 I CA 1.178 62.225 61.300 -0.420 0.000 1.374 247 I CB -0.604 37.080 38.000 -0.526 0.000 1.057 247 I HN -0.000 nan 8.210 nan 0.000 0.413 248 M N -0.286 119.203 119.600 -0.186 0.000 2.374 248 M HA -0.170 4.307 4.480 -0.005 0.000 0.264 248 M C 1.788 177.982 176.300 -0.177 0.000 1.067 248 M CA 1.547 56.756 55.300 -0.152 0.000 1.103 248 M CB -0.975 31.541 32.600 -0.140 0.000 1.402 248 M HN 0.356 nan 8.290 nan 0.000 0.444 249 Q N -0.618 119.041 119.800 -0.235 0.000 2.319 249 Q HA 0.055 4.392 4.340 -0.005 0.000 0.202 249 Q C -0.007 175.799 176.000 -0.323 0.000 0.896 249 Q CA -0.081 55.574 55.803 -0.248 0.000 0.942 249 Q CB 0.673 29.275 28.738 -0.226 0.000 1.083 249 Q HN 0.298 nan 8.270 nan 0.000 0.510 250 D N 0.942 121.123 120.400 -0.365 0.000 2.303 250 D HA -0.000 4.637 4.640 -0.005 0.000 0.236 250 D C -0.054 176.131 176.300 -0.192 0.000 1.068 250 D CA -0.218 53.557 54.000 -0.376 0.000 0.830 250 D CB 1.436 41.894 40.800 -0.570 0.000 1.109 250 D HN 0.114 nan 8.370 nan 0.000 0.496 251 D N 2.825 123.083 120.400 -0.237 0.000 2.350 251 D HA -0.140 4.497 4.640 -0.005 0.000 0.216 251 D C 1.323 177.465 176.300 -0.264 0.000 0.968 251 D CA 0.685 54.561 54.000 -0.206 0.000 0.894 251 D CB -0.060 40.626 40.800 -0.190 0.000 0.909 251 D HN 0.289 nan 8.370 nan 0.000 0.520 252 R N -0.773 119.461 120.500 -0.444 0.000 2.285 252 R HA 0.041 4.378 4.340 -0.005 0.000 0.213 252 R C 0.518 176.455 176.300 -0.604 0.000 1.068 252 R CA 0.585 56.294 56.100 -0.652 0.000 1.004 252 R CB -0.238 29.333 30.300 -1.215 0.000 0.873 252 R HN 0.295 nan 8.270 nan 0.000 0.467 253 F N 0.392 120.246 119.950 -0.159 0.000 2.668 253 F HA 0.179 4.702 4.527 -0.006 0.000 0.297 253 F C 0.063 175.796 175.800 -0.112 0.000 1.124 253 F CA -0.663 57.281 58.000 -0.094 0.000 1.353 253 F CB 0.162 39.086 39.000 -0.127 0.000 0.992 253 F HN -0.217 nan 8.300 nan 0.000 0.524 254 D N -0.153 120.218 120.400 -0.047 0.000 2.329 254 D HA 0.367 5.004 4.640 -0.005 0.000 0.246 254 D C 1.314 177.529 176.300 -0.141 0.000 1.111 254 D CA 0.663 54.589 54.000 -0.123 0.000 0.941 254 D CB 1.145 41.856 40.800 -0.148 0.000 1.169 254 D HN 0.264 nan 8.370 nan 0.000 0.441 255 G N 0.476 109.089 108.800 -0.312 0.000 2.187 255 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.261 255 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.261 255 G C 0.331 175.279 174.900 0.080 0.000 1.000 255 G CA 0.939 45.889 45.100 -0.250 0.000 0.718 255 G HN 0.601 nan 8.290 nan 0.000 0.519 256 I N -3.850 116.779 120.570 0.098 0.000 2.934 256 I HA 0.738 4.905 4.170 -0.005 0.000 0.306 256 I C -2.837 173.448 176.117 0.279 0.000 1.110 256 I CA -3.496 57.938 61.300 0.223 0.000 1.019 256 I CB 2.200 40.285 38.000 0.142 0.000 1.227 256 I HN -0.187 nan 8.210 nan 0.000 0.434 257 P HA 0.293 nan 4.420 nan 0.000 0.271 257 P C -1.059 176.333 177.300 0.153 0.000 1.226 257 P CA 0.175 63.382 63.100 0.178 0.000 0.765 257 P CB 0.485 32.231 31.700 0.078 0.000 0.835 258 L N 5.139 126.448 121.223 0.144 0.000 2.295 258 L HA 0.435 4.772 4.340 -0.005 0.000 0.281 258 L C -0.164 176.754 176.870 0.081 0.000 1.018 258 L CA -0.611 54.299 54.840 0.116 0.000 0.841 258 L CB 0.719 42.835 42.059 0.095 0.000 1.218 258 L HN 0.180 nan 8.230 nan 0.000 0.424 259 I N 4.608 125.232 120.570 0.091 0.000 2.339 259 I HA 0.339 4.506 4.170 -0.005 0.000 0.290 259 I C 0.185 176.257 176.117 -0.075 0.000 0.994 259 I CA -0.559 60.739 61.300 -0.003 0.000 1.191 259 I CB 1.716 39.723 38.000 0.012 0.000 1.343 259 I HN 0.466 nan 8.210 nan 0.000 0.458 260 L N 6.551 127.652 121.223 -0.203 0.000 2.331 260 L HA 0.252 4.589 4.340 -0.005 0.000 0.278 260 L C 0.817 177.516 176.870 -0.285 0.000 1.106 260 L CA 0.136 54.824 54.840 -0.252 0.000 0.824 260 L CB 0.569 42.384 42.059 -0.408 0.000 1.142 260 L HN 0.592 nan 8.230 nan 0.000 0.443 261 E N 1.026 121.182 120.200 -0.075 0.000 3.105 261 E HA 0.085 4.432 4.350 -0.005 0.000 0.198 261 E C -0.265 176.535 176.600 0.334 0.000 0.976 261 E CA -0.214 56.245 56.400 0.099 0.000 1.219 261 E CB 0.740 30.497 29.700 0.096 0.000 1.081 261 E HN 0.739 nan 8.360 nan 0.000 0.464 262 T N -1.123 113.627 114.554 0.327 0.000 2.856 262 T HA 0.109 4.456 4.350 -0.005 0.000 0.306 262 T C 1.523 176.461 174.700 0.397 0.000 1.062 262 T CA -0.475 61.841 62.100 0.360 0.000 1.083 262 T CB 0.757 69.808 68.868 0.304 0.000 0.984 262 T HN 0.304 nan 8.240 nan 0.000 0.542 263 I N -1.793 118.911 120.570 0.223 0.000 3.291 263 I HA 0.182 4.349 4.170 -0.005 0.000 0.279 263 I C 0.625 176.723 176.117 -0.032 0.000 1.294 263 I CA 0.359 61.708 61.300 0.082 0.000 1.428 263 I CB -0.316 37.684 38.000 -0.001 0.000 1.070 263 I HN 0.397 nan 8.210 nan 0.000 0.478 264 N N 1.900 120.561 118.700 -0.064 0.000 2.696 264 N HA 0.338 5.075 4.740 -0.005 0.000 0.246 264 N C -2.088 173.102 175.510 -0.534 0.000 1.057 264 N CA -2.502 50.419 53.050 -0.214 0.000 0.867 264 N CB 1.377 39.797 38.487 -0.111 0.000 1.141 264 N HN -0.130 nan 8.380 nan 0.000 0.517 265 P HA -0.042 nan 4.420 nan 0.000 0.221 265 P C 0.321 177.101 177.300 -0.867 0.000 1.145 265 P CA 0.888 62.918 63.100 -1.784 0.000 0.795 265 P CB 0.397 31.217 31.700 -1.468 0.000 0.775 266 D N -0.521 119.602 120.400 -0.462 0.000 2.350 266 D HA -0.055 4.582 4.640 -0.005 0.000 0.216 266 D C 1.485 177.705 176.300 -0.132 0.000 0.968 266 D CA 0.922 54.784 54.000 -0.231 0.000 0.894 266 D CB 0.003 40.706 40.800 -0.162 0.000 0.909 266 D HN 0.386 nan 8.370 nan 0.000 0.520 267 I N -4.864 115.627 120.570 -0.132 0.000 3.936 267 I HA 0.199 4.366 4.170 -0.005 0.000 0.330 267 I C 1.222 177.426 176.117 0.144 0.000 1.509 267 I CA -0.606 60.694 61.300 -0.001 0.000 1.126 267 I CB 0.051 38.045 38.000 -0.010 0.000 1.115 267 I HN -0.236 nan 8.210 nan 0.000 0.424 268 W N 2.493 123.795 121.300 0.004 0.000 2.363 268 W HA -0.030 4.627 4.660 -0.005 0.000 0.296 268 W C 2.650 179.186 176.519 0.029 0.000 1.212 268 W CA 1.490 58.844 57.345 0.015 0.000 1.260 268 W CB -0.834 28.637 29.460 0.018 0.000 1.131 268 W HN 0.357 nan 8.180 nan 0.000 0.530 269 A N 0.282 123.255 122.820 0.257 0.000 1.902 269 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 269 A C 1.845 179.514 177.584 0.143 0.000 1.181 269 A CA 2.079 54.215 52.037 0.165 0.000 0.623 269 A CB -0.643 18.426 19.000 0.116 0.000 0.818 269 A HN 0.234 nan 8.150 nan 0.000 0.443 270 E N 0.007 120.285 120.200 0.130 0.000 2.106 270 E HA -0.109 4.238 4.350 -0.005 0.000 0.192 270 E C 1.954 178.650 176.600 0.159 0.000 0.984 270 E CA 1.321 57.793 56.400 0.119 0.000 0.806 270 E CB -0.197 29.547 29.700 0.073 0.000 0.750 270 E HN 0.748 nan 8.360 nan 0.000 0.458 271 E N 0.115 120.411 120.200 0.159 0.000 2.106 271 E HA -0.127 4.220 4.350 -0.005 0.000 0.192 271 E C 2.042 178.772 176.600 0.218 0.000 0.984 271 E CA 0.727 57.228 56.400 0.169 0.000 0.806 271 E CB -0.083 29.696 29.700 0.132 0.000 0.750 271 E HN 0.273 nan 8.360 nan 0.000 0.458 272 I N 1.084 121.753 120.570 0.165 0.000 2.226 272 I HA -0.261 3.906 4.170 -0.005 0.000 0.245 272 I C 2.559 178.758 176.117 0.137 0.000 1.100 272 I CA 0.916 62.295 61.300 0.131 0.000 1.374 272 I CB -0.291 37.772 38.000 0.105 0.000 1.057 272 I HN 0.078 nan 8.210 nan 0.000 0.413 273 A N 0.095 123.003 122.820 0.146 0.000 1.902 273 A HA -0.281 4.036 4.320 -0.005 0.000 0.217 273 A C 2.112 179.781 177.584 0.141 0.000 1.181 273 A CA 1.634 53.745 52.037 0.123 0.000 0.623 273 A CB -1.215 17.856 19.000 0.119 0.000 0.818 273 A HN 0.665 nan 8.150 nan 0.000 0.443 274 W N 0.579 121.893 121.300 0.024 0.000 2.355 274 W HA -0.136 4.522 4.660 -0.003 0.000 0.309 274 W C 1.781 178.317 176.519 0.029 0.000 1.206 274 W CA 1.862 59.220 57.345 0.021 0.000 1.284 274 W CB -0.332 29.137 29.460 0.014 0.000 1.145 274 W HN 0.254 nan 8.180 nan 0.000 0.502 275 L N 0.729 122.037 121.223 0.142 0.000 2.012 275 L HA -0.262 4.075 4.340 -0.005 0.000 0.210 275 L C 2.554 179.333 176.870 -0.153 0.000 1.073 275 L CA 1.837 56.645 54.840 -0.054 0.000 0.748 275 L CB -0.894 41.235 42.059 0.116 0.000 0.891 275 L HN -0.071 nan 8.230 nan 0.000 0.431 276 K N -0.031 120.332 120.400 -0.063 0.000 2.063 276 K HA -0.152 4.165 4.320 -0.005 0.000 0.208 276 K C 2.086 178.612 176.600 -0.123 0.000 1.048 276 K CA 1.409 57.657 56.287 -0.065 0.000 0.928 276 K CB -0.283 32.210 32.500 -0.010 0.000 0.713 276 K HN 0.296 nan 8.250 nan 0.000 0.442 277 A N 1.028 123.750 122.820 -0.164 0.000 2.172 277 A HA -0.119 4.198 4.320 -0.005 0.000 0.216 277 A C 1.717 179.138 177.584 -0.272 0.000 1.154 277 A CA 1.005 52.931 52.037 -0.186 0.000 0.701 277 A CB -0.084 18.820 19.000 -0.160 0.000 0.789 277 A HN 0.183 nan 8.150 nan 0.000 0.465 278 Q N 0.230 119.795 119.800 -0.392 0.000 2.432 278 Q HA 0.036 4.373 4.340 -0.005 0.000 0.205 278 Q C 0.696 176.558 176.000 -0.230 0.000 0.945 278 Q CA 0.399 55.968 55.803 -0.390 0.000 0.924 278 Q CB -0.173 28.215 28.738 -0.583 0.000 1.016 278 Q HN 0.800 nan 8.270 nan 0.000 0.503 279 Q N 0.000 119.689 119.800 -0.186 0.000 2.315 279 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 279 Q CA 0.000 55.718 55.803 -0.141 0.000 1.022 279 Q CB 0.000 28.669 28.738 -0.115 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481