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 2ywj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIGVLAIQG DVEEHEEAIK KAGYEAKKVK RVEDLEGIDA LIIPGGESTA DATA SEQUENCE IGKLMKKYGL LEKIKNSNLP ILGTCAGMVL LSKGTGINQI LLELMDITVK DATA SEQUENCE RNAYGRQVDS FEKEIEFKDL GKVYGVFIRA PVVDKILSDD VEVIARDGDK DATA SEQUENCE IVGVKQGKYM ALSFHPELSE DGYKVYKYFV ENCVK 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 I N 6.154 126.722 120.570 -0.004 0.000 2.355 2 I HA 0.519 4.693 4.170 0.006 0.000 0.288 2 I C -0.684 175.430 176.117 -0.006 0.000 0.999 2 I CA -0.803 60.508 61.300 0.019 0.000 1.163 2 I CB 1.278 39.287 38.000 0.015 0.000 1.316 2 I HN 0.511 nan 8.210 nan 0.000 0.454 3 I N 5.535 126.119 120.570 0.022 0.000 2.330 3 I HA 0.368 4.542 4.170 0.006 0.000 0.289 3 I C 0.767 176.893 176.117 0.016 0.000 1.001 3 I CA -0.273 61.033 61.300 0.011 0.000 1.193 3 I CB 1.111 39.125 38.000 0.025 0.000 1.345 3 I HN 0.547 nan 8.210 nan 0.000 0.461 4 G N 5.542 114.343 108.800 0.002 0.000 2.420 4 G HA2 0.521 4.484 3.960 0.006 0.000 0.284 4 G HA3 0.521 4.484 3.960 0.006 0.000 0.284 4 G C -0.663 174.216 174.900 -0.035 0.000 1.177 4 G CA -0.248 44.846 45.100 -0.010 0.000 0.841 4 G HN 0.354 nan 8.290 nan 0.000 0.527 5 V N 3.013 122.899 119.914 -0.046 0.000 2.483 5 V HA 0.231 4.354 4.120 0.006 0.000 0.297 5 V C -0.121 175.913 176.094 -0.100 0.000 1.027 5 V CA -0.851 61.398 62.300 -0.084 0.000 0.855 5 V CB 1.423 33.193 31.823 -0.088 0.000 0.995 5 V HN 0.706 nan 8.190 nan 0.000 0.424 6 L N 4.873 126.036 121.223 -0.101 0.000 2.462 6 L HA 0.579 4.923 4.340 0.006 0.000 0.272 6 L C 0.559 177.358 176.870 -0.119 0.000 1.166 6 L CA 0.780 55.566 54.840 -0.091 0.000 0.880 6 L CB 0.762 42.778 42.059 -0.071 0.000 1.142 6 L HN 0.865 nan 8.230 nan 0.000 0.473 7 A N 5.973 128.730 122.820 -0.105 0.000 3.399 7 A HA 0.328 4.652 4.320 0.006 0.000 0.262 7 A C 0.798 178.321 177.584 -0.102 0.000 1.145 7 A CA -0.430 51.541 52.037 -0.111 0.000 0.916 7 A CB -0.483 18.439 19.000 -0.130 0.000 1.360 7 A HN 0.751 nan 8.150 nan 0.000 0.628 8 I N -0.496 120.016 120.570 -0.095 0.000 2.361 8 I HA -0.154 4.019 4.170 0.006 0.000 0.251 8 I C 1.116 177.142 176.117 -0.151 0.000 1.133 8 I CA 1.361 62.576 61.300 -0.141 0.000 1.413 8 I CB 0.120 38.066 38.000 -0.090 0.000 1.073 8 I HN 0.568 nan 8.210 nan 0.000 0.424 9 Q N -0.592 119.156 119.800 -0.088 0.000 2.416 9 Q HA 0.536 4.879 4.340 0.006 0.000 0.281 9 Q C -0.572 175.399 176.000 -0.049 0.000 1.067 9 Q CA -0.239 55.526 55.803 -0.063 0.000 0.809 9 Q CB 2.963 31.684 28.738 -0.029 0.000 1.418 9 Q HN 0.295 nan 8.270 nan 0.000 0.411 10 G N 1.775 110.553 108.800 -0.037 0.000 2.612 10 G HA2 -0.107 3.856 3.960 0.006 0.000 0.686 10 G HA3 -0.107 3.856 3.960 0.006 0.000 0.686 10 G C -1.655 173.227 174.900 -0.029 0.000 1.274 10 G CA -0.910 44.174 45.100 -0.026 0.000 0.849 10 G HN 0.555 nan 8.290 nan 0.000 0.595 11 D N 0.366 120.764 120.400 -0.004 0.000 2.256 11 D HA 0.440 5.084 4.640 0.006 0.000 0.240 11 D C 1.171 177.496 176.300 0.040 0.000 1.062 11 D CA 0.247 54.255 54.000 0.013 0.000 0.832 11 D CB 1.828 42.645 40.800 0.029 0.000 1.135 11 D HN 1.111 nan 8.370 nan 0.000 0.484 12 V N -0.648 119.280 119.914 0.022 0.000 3.006 12 V HA 0.176 4.300 4.120 0.006 0.000 0.357 12 V C 1.065 177.283 176.094 0.207 0.000 1.377 12 V CA -0.300 62.041 62.300 0.068 0.000 1.198 12 V CB 0.154 31.858 31.823 -0.199 0.000 1.216 12 V HN 0.170 nan 8.190 nan 0.000 0.520 13 E N 1.321 121.610 120.200 0.149 0.000 2.153 13 E HA -0.165 4.189 4.350 0.006 0.000 0.194 13 E C 1.953 178.635 176.600 0.136 0.000 0.988 13 E CA 1.948 58.417 56.400 0.114 0.000 0.811 13 E CB -0.096 29.644 29.700 0.067 0.000 0.746 13 E HN 0.808 nan 8.360 nan 0.000 0.466 14 E N -0.562 119.733 120.200 0.158 0.000 2.047 14 E HA -0.171 4.182 4.350 0.006 0.000 0.191 14 E C 1.910 178.559 176.600 0.081 0.000 0.987 14 E CA 1.216 57.649 56.400 0.056 0.000 0.799 14 E CB -0.146 29.515 29.700 -0.064 0.000 0.752 14 E HN 0.451 nan 8.360 nan 0.000 0.449 15 H N 0.816 119.964 119.070 0.130 0.000 2.353 15 H HA -0.054 4.507 4.556 0.008 0.000 0.300 15 H C 1.850 177.335 175.328 0.263 0.000 1.090 15 H CA 1.338 57.539 56.048 0.255 0.000 1.327 15 H CB -0.192 29.700 29.762 0.218 0.000 1.383 15 H HN 0.199 nan 8.280 nan 0.000 0.508 16 E N 0.156 120.537 120.200 0.302 0.000 2.077 16 E HA -0.219 4.135 4.350 0.006 0.000 0.193 16 E C 2.097 178.800 176.600 0.172 0.000 0.989 16 E CA 1.254 57.774 56.400 0.199 0.000 0.800 16 E CB 0.067 29.845 29.700 0.128 0.000 0.746 16 E HN 0.381 nan 8.360 nan 0.000 0.452 17 E N 0.939 121.220 120.200 0.135 0.000 2.077 17 E HA -0.141 4.212 4.350 0.006 0.000 0.193 17 E C 1.827 178.484 176.600 0.095 0.000 0.989 17 E CA 1.358 57.808 56.400 0.082 0.000 0.800 17 E CB -0.215 29.511 29.700 0.043 0.000 0.746 17 E HN 0.231 nan 8.360 nan 0.000 0.452 18 A N 0.421 123.322 122.820 0.134 0.000 1.933 18 A HA -0.118 4.205 4.320 0.006 0.000 0.218 18 A C 2.343 180.113 177.584 0.310 0.000 1.175 18 A CA 1.414 53.531 52.037 0.134 0.000 0.628 18 A CB -0.653 18.299 19.000 -0.079 0.000 0.814 18 A HN 0.358 nan 8.150 nan 0.000 0.444 19 I N -0.575 120.253 120.570 0.429 0.000 2.252 19 I HA -0.269 3.904 4.170 0.006 0.000 0.245 19 I C 2.436 178.687 176.117 0.224 0.000 1.102 19 I CA 1.549 63.109 61.300 0.432 0.000 1.385 19 I CB -0.253 37.951 38.000 0.340 0.000 1.064 19 I HN 0.299 nan 8.210 nan 0.000 0.414 20 K N 0.927 121.410 120.400 0.138 0.000 2.057 20 K HA -0.168 4.155 4.320 0.006 0.000 0.207 20 K C 2.092 178.670 176.600 -0.036 0.000 1.049 20 K CA 1.292 57.606 56.287 0.045 0.000 0.931 20 K CB -0.123 32.398 32.500 0.035 0.000 0.714 20 K HN 0.247 nan 8.250 nan 0.000 0.440 21 K N 0.507 120.883 120.400 -0.041 0.000 2.147 21 K HA -0.077 4.247 4.320 0.006 0.000 0.205 21 K C 2.031 178.547 176.600 -0.140 0.000 1.049 21 K CA 1.126 57.309 56.287 -0.174 0.000 0.936 21 K CB -0.066 32.262 32.500 -0.287 0.000 0.722 21 K HN 0.126 nan 8.250 nan 0.000 0.446 22 A N 0.404 123.223 122.820 -0.002 0.000 2.168 22 A HA 0.081 4.404 4.320 0.006 0.000 0.215 22 A C 1.440 178.676 177.584 -0.580 0.000 1.152 22 A CA 1.155 53.151 52.037 -0.069 0.000 0.716 22 A CB -0.331 18.731 19.000 0.104 0.000 0.794 22 A HN 0.435 nan 8.150 nan 0.000 0.465 23 G N -2.984 105.529 108.800 -0.477 0.000 2.134 23 G HA2 -0.190 3.773 3.960 0.006 0.000 0.209 23 G HA3 -0.190 3.773 3.960 0.006 0.000 0.209 23 G C -0.193 174.470 174.900 -0.395 0.000 0.993 23 G CA 0.210 45.048 45.100 -0.437 0.000 0.669 23 G HN 0.492 nan 8.290 nan 0.000 0.519 24 Y N -0.362 119.986 120.300 0.081 0.000 2.659 24 Y HA 0.750 5.303 4.550 0.006 0.000 0.333 24 Y C 0.428 176.363 175.900 0.059 0.000 1.064 24 Y CA -1.854 56.285 58.100 0.065 0.000 1.141 24 Y CB 0.810 39.314 38.460 0.074 0.000 1.316 24 Y HN 0.148 nan 8.280 nan 0.000 0.509 25 E N 0.990 121.327 120.200 0.227 0.000 2.249 25 E HA 0.657 5.010 4.350 0.006 0.000 0.280 25 E C -1.162 175.517 176.600 0.131 0.000 1.016 25 E CA -0.638 55.842 56.400 0.133 0.000 0.830 25 E CB 0.941 30.695 29.700 0.090 0.000 1.081 25 E HN 0.747 nan 8.360 nan 0.000 0.395 26 A N 4.791 127.675 122.820 0.107 0.000 2.312 26 A HA 0.477 4.800 4.320 0.006 0.000 0.326 26 A C -0.702 176.916 177.584 0.057 0.000 1.172 26 A CA -0.602 51.491 52.037 0.094 0.000 0.821 26 A CB 0.984 20.051 19.000 0.112 0.000 1.166 26 A HN 0.612 nan 8.150 nan 0.000 0.493 27 K N 1.835 122.258 120.400 0.039 0.000 2.541 27 K HA 0.304 4.627 4.320 0.006 0.000 0.250 27 K C -0.937 175.663 176.600 0.001 0.000 0.950 27 K CA -0.511 55.787 56.287 0.018 0.000 0.805 27 K CB 1.345 33.853 32.500 0.013 0.000 1.166 27 K HN 0.702 nan 8.250 nan 0.000 0.430 28 K N 3.461 123.856 120.400 -0.007 0.000 2.349 28 K HA 0.164 4.488 4.320 0.006 0.000 0.288 28 K C -0.895 175.684 176.600 -0.035 0.000 1.058 28 K CA -0.390 55.880 56.287 -0.028 0.000 0.953 28 K CB 0.866 33.349 32.500 -0.029 0.000 0.997 28 K HN 0.283 nan 8.250 nan 0.000 0.477 29 V N 6.608 126.493 119.914 -0.047 0.000 2.288 29 V HA 0.114 4.237 4.120 0.006 0.000 0.266 29 V C 0.907 176.963 176.094 -0.063 0.000 1.048 29 V CA -0.263 62.009 62.300 -0.045 0.000 0.842 29 V CB 0.816 32.617 31.823 -0.038 0.000 1.064 29 V HN 0.872 nan 8.190 nan 0.000 0.472 30 K N 3.221 123.578 120.400 -0.072 0.000 2.313 30 K HA 0.275 4.598 4.320 0.006 0.000 0.197 30 K C 0.747 177.268 176.600 -0.132 0.000 1.061 30 K CA 0.243 56.463 56.287 -0.111 0.000 0.980 30 K CB 0.487 32.919 32.500 -0.114 0.000 0.888 30 K HN 0.390 nan 8.250 nan 0.000 0.502 31 R N 0.129 120.580 120.500 -0.082 0.000 2.888 31 R HA 0.127 4.471 4.340 0.006 0.000 0.266 31 R C 0.725 177.021 176.300 -0.007 0.000 1.020 31 R CA -0.431 55.640 56.100 -0.048 0.000 0.963 31 R CB 0.942 31.218 30.300 -0.039 0.000 1.197 31 R HN -0.098 nan 8.270 nan 0.000 0.481 32 V N 1.636 121.565 119.914 0.025 0.000 2.370 32 V HA -0.292 3.832 4.120 0.006 0.000 0.252 32 V C 1.264 177.366 176.094 0.013 0.000 1.068 32 V CA 2.266 64.581 62.300 0.025 0.000 1.061 32 V CB -0.049 31.797 31.823 0.039 0.000 0.656 32 V HN 0.673 nan 8.190 nan 0.000 0.455 33 E N 0.048 120.254 120.200 0.011 0.000 2.204 33 E HA -0.166 4.188 4.350 0.006 0.000 0.195 33 E C 1.816 178.417 176.600 0.001 0.000 0.990 33 E CA 1.332 57.736 56.400 0.006 0.000 0.821 33 E CB -0.333 29.371 29.700 0.006 0.000 0.750 33 E HN 0.682 nan 8.360 nan 0.000 0.477 34 D N -0.012 120.385 120.400 -0.005 0.000 2.310 34 D HA -0.096 4.547 4.640 0.006 0.000 0.212 34 D C 1.620 177.917 176.300 -0.005 0.000 0.965 34 D CA 0.507 54.502 54.000 -0.009 0.000 0.879 34 D CB -0.029 40.760 40.800 -0.018 0.000 0.921 34 D HN 0.241 nan 8.370 nan 0.000 0.510 35 L N 0.474 121.696 121.223 -0.002 0.000 2.275 35 L HA -0.062 4.281 4.340 0.006 0.000 0.215 35 L C 1.356 178.228 176.870 0.003 0.000 1.119 35 L CA 0.528 55.368 54.840 0.001 0.000 0.790 35 L CB -0.149 41.913 42.059 0.005 0.000 0.919 35 L HN -0.054 nan 8.230 nan 0.000 0.443 36 E N 0.600 120.801 120.200 0.003 0.000 2.373 36 E HA 0.095 4.448 4.350 0.006 0.000 0.267 36 E C 0.847 177.447 176.600 0.001 0.000 1.032 36 E CA 0.785 57.186 56.400 0.002 0.000 0.889 36 E CB 0.960 30.662 29.700 0.003 0.000 0.984 36 E HN 0.280 nan 8.360 nan 0.000 0.425 37 G N 3.886 112.687 108.800 0.000 0.000 2.143 37 G HA2 -0.249 3.715 3.960 0.006 0.000 0.248 37 G HA3 -0.249 3.715 3.960 0.006 0.000 0.248 37 G C 0.427 175.327 174.900 -0.001 0.000 0.991 37 G CA 0.581 45.681 45.100 -0.000 0.000 0.689 37 G HN 0.607 nan 8.290 nan 0.000 0.522 38 I N -3.902 116.666 120.570 -0.002 0.000 2.750 38 I HA 0.675 4.848 4.170 0.006 0.000 0.308 38 I C 0.364 176.473 176.117 -0.013 0.000 1.016 38 I CA -1.200 60.098 61.300 -0.005 0.000 1.098 38 I CB 1.540 39.540 38.000 0.000 0.000 1.279 38 I HN -0.156 nan 8.210 nan 0.000 0.454 39 D N 2.952 123.335 120.400 -0.028 0.000 2.346 39 D HA 0.324 4.967 4.640 0.006 0.000 0.206 39 D C 0.468 176.741 176.300 -0.045 0.000 1.001 39 D CA 0.644 54.614 54.000 -0.051 0.000 0.871 39 D CB 1.183 41.930 40.800 -0.088 0.000 0.943 39 D HN 0.715 nan 8.370 nan 0.000 0.518 40 A N 0.316 123.130 122.820 -0.010 0.000 2.601 40 A HA 0.553 4.877 4.320 0.006 0.000 0.291 40 A C -2.193 175.440 177.584 0.081 0.000 1.075 40 A CA -0.621 51.454 52.037 0.063 0.000 0.671 40 A CB 1.353 20.403 19.000 0.083 0.000 1.277 40 A HN 0.043 nan 8.150 nan 0.000 0.417 41 L N 0.691 121.982 121.223 0.113 0.000 2.408 41 L HA 0.806 5.150 4.340 0.006 0.000 0.268 41 L C -1.393 175.448 176.870 -0.048 0.000 0.986 41 L CA -0.327 54.529 54.840 0.027 0.000 0.820 41 L CB 1.546 43.613 42.059 0.014 0.000 1.303 41 L HN 0.613 nan 8.230 nan 0.000 0.411 42 I N 5.847 126.348 120.570 -0.116 0.000 2.354 42 I HA 0.399 4.573 4.170 0.006 0.000 0.292 42 I C -0.590 175.442 176.117 -0.142 0.000 0.989 42 I CA -0.400 60.771 61.300 -0.215 0.000 1.188 42 I CB 1.596 39.422 38.000 -0.290 0.000 1.342 42 I HN 0.483 nan 8.210 nan 0.000 0.457 43 I N 8.868 129.353 120.570 -0.141 0.000 2.388 43 I HA 0.314 4.487 4.170 0.006 0.000 0.281 43 I C -2.261 173.816 176.117 -0.067 0.000 1.046 43 I CA -1.551 59.691 61.300 -0.096 0.000 1.187 43 I CB 1.035 38.978 38.000 -0.095 0.000 1.351 43 I HN 0.298 nan 8.210 nan 0.000 0.472 44 P HA 0.705 nan 4.420 nan 0.000 0.304 44 P C -0.250 177.094 177.300 0.073 0.000 1.310 44 P CA -0.400 62.743 63.100 0.072 0.000 0.796 44 P CB 2.432 34.259 31.700 0.212 0.000 1.297 45 G N -2.427 106.474 108.800 0.168 0.000 2.334 45 G HA2 0.303 4.267 3.960 0.006 0.000 0.566 45 G HA3 0.303 4.267 3.960 0.006 0.000 0.566 45 G C 0.032 175.058 174.900 0.210 0.000 1.413 45 G CA -0.249 44.936 45.100 0.142 0.000 0.993 45 G HN 0.646 nan 8.290 nan 0.000 0.642 46 G N -0.832 108.063 108.800 0.159 0.000 2.618 46 G HA2 0.406 4.369 3.960 0.006 0.000 0.222 46 G HA3 0.406 4.369 3.960 0.006 0.000 0.222 46 G C 0.365 175.331 174.900 0.109 0.000 1.520 46 G CA 0.729 45.935 45.100 0.177 0.000 0.930 46 G HN 0.703 nan 8.290 nan 0.000 0.547 47 E N 1.415 121.659 120.200 0.073 0.000 2.265 47 E HA 0.120 4.474 4.350 0.006 0.000 0.272 47 E C 1.689 178.313 176.600 0.040 0.000 1.067 47 E CA 0.183 56.615 56.400 0.054 0.000 0.900 47 E CB 1.279 31.005 29.700 0.044 0.000 1.017 47 E HN 0.309 nan 8.360 nan 0.000 0.431 48 S N 2.225 117.945 115.700 0.033 0.000 2.387 48 S HA -0.179 4.295 4.470 0.006 0.000 0.226 48 S C 1.870 176.479 174.600 0.014 0.000 1.026 48 S CA 1.501 59.712 58.200 0.019 0.000 0.972 48 S CB -0.501 62.705 63.200 0.011 0.000 0.814 48 S HN 0.620 nan 8.310 nan 0.000 0.477 49 T N 0.627 115.191 114.554 0.017 0.000 2.746 49 T HA 0.075 4.428 4.350 0.006 0.000 0.267 49 T C 2.017 176.727 174.700 0.016 0.000 1.039 49 T CA 1.264 63.373 62.100 0.014 0.000 1.142 49 T CB -0.993 67.884 68.868 0.014 0.000 0.866 49 T HN 0.558 nan 8.240 nan 0.000 0.444 50 A N 1.547 124.380 122.820 0.021 0.000 1.902 50 A HA 0.129 4.453 4.320 0.006 0.000 0.217 50 A C 2.436 180.037 177.584 0.028 0.000 1.181 50 A CA 1.444 53.496 52.037 0.025 0.000 0.623 50 A CB -0.825 18.191 19.000 0.027 0.000 0.818 50 A HN 0.617 nan 8.150 nan 0.000 0.443 51 I N -0.406 120.177 120.570 0.023 0.000 2.315 51 I HA -0.165 4.008 4.170 0.006 0.000 0.248 51 I C 2.672 178.800 176.117 0.019 0.000 1.117 51 I CA 0.973 62.284 61.300 0.020 0.000 1.404 51 I CB -0.606 37.400 38.000 0.010 0.000 1.071 51 I HN 0.399 nan 8.210 nan 0.000 0.419 52 G N 1.097 109.904 108.800 0.012 0.000 2.418 52 G HA2 -0.229 3.734 3.960 0.006 0.000 0.217 52 G HA3 -0.229 3.734 3.960 0.006 0.000 0.217 52 G C 1.737 176.645 174.900 0.013 0.000 1.158 52 G CA 0.574 45.678 45.100 0.007 0.000 0.771 52 G HN 0.320 nan 8.290 nan 0.000 0.545 53 K N -0.132 120.278 120.400 0.017 0.000 2.057 53 K HA 0.095 4.419 4.320 0.006 0.000 0.207 53 K C 2.496 179.117 176.600 0.035 0.000 1.049 53 K CA 0.661 56.958 56.287 0.016 0.000 0.931 53 K CB -0.273 32.235 32.500 0.015 0.000 0.714 53 K HN 0.258 nan 8.250 nan 0.000 0.440 54 L N 0.523 121.787 121.223 0.069 0.000 2.083 54 L HA -0.165 4.179 4.340 0.006 0.000 0.209 54 L C 2.506 179.475 176.870 0.165 0.000 1.083 54 L CA 1.153 56.083 54.840 0.151 0.000 0.752 54 L CB -0.322 41.818 42.059 0.135 0.000 0.899 54 L HN 0.248 nan 8.230 nan 0.000 0.433 55 M N -0.494 119.157 119.600 0.085 0.000 2.117 55 M HA -0.247 4.237 4.480 0.006 0.000 0.262 55 M C 2.382 178.714 176.300 0.054 0.000 1.065 55 M CA 1.759 57.099 55.300 0.066 0.000 1.114 55 M CB -0.365 32.250 32.600 0.026 0.000 1.361 55 M HN 0.134 nan 8.290 nan 0.000 0.408 56 K N 0.902 121.317 120.400 0.025 0.000 2.031 56 K HA -0.185 4.138 4.320 0.006 0.000 0.205 56 K C 2.071 178.651 176.600 -0.033 0.000 1.049 56 K CA 1.404 57.690 56.287 -0.003 0.000 0.939 56 K CB -0.065 32.427 32.500 -0.013 0.000 0.717 56 K HN 0.134 nan 8.250 nan 0.000 0.438 57 K N -0.300 120.061 120.400 -0.064 0.000 2.032 57 K HA -0.189 4.134 4.320 0.006 0.000 0.209 57 K C 1.160 177.549 176.600 -0.352 0.000 1.048 57 K CA 1.705 57.858 56.287 -0.224 0.000 0.927 57 K CB -0.128 32.198 32.500 -0.290 0.000 0.712 57 K HN 0.219 nan 8.250 nan 0.000 0.441 58 Y N -0.463 119.833 120.300 -0.008 0.000 2.493 58 Y HA 0.221 4.775 4.550 0.006 0.000 0.275 58 Y C 1.307 177.202 175.900 -0.008 0.000 1.183 58 Y CA 0.378 58.473 58.100 -0.008 0.000 1.258 58 Y CB 0.852 39.306 38.460 -0.009 0.000 1.108 58 Y HN 0.404 nan 8.280 nan 0.000 0.521 59 G N -0.225 108.614 108.800 0.066 0.000 2.184 59 G HA2 -0.350 3.614 3.960 0.006 0.000 0.264 59 G HA3 -0.350 3.614 3.960 0.006 0.000 0.264 59 G C 0.896 175.823 174.900 0.045 0.000 0.975 59 G CA 0.649 45.775 45.100 0.043 0.000 0.642 59 G HN 0.364 nan 8.290 nan 0.000 0.536 60 L N -0.172 121.088 121.223 0.062 0.000 2.275 60 L HA 0.176 4.519 4.340 0.006 0.000 0.215 60 L C 2.662 179.544 176.870 0.020 0.000 1.119 60 L CA 1.726 56.588 54.840 0.038 0.000 0.790 60 L CB -0.511 41.570 42.059 0.037 0.000 0.919 60 L HN 0.391 nan 8.230 nan 0.000 0.443 61 L N -0.269 120.965 121.223 0.018 0.000 1.976 61 L HA -0.217 4.127 4.340 0.006 0.000 0.209 61 L C 2.455 179.326 176.870 0.002 0.000 1.071 61 L CA 1.861 56.703 54.840 0.004 0.000 0.746 61 L CB -0.484 41.576 42.059 0.001 0.000 0.890 61 L HN 0.291 nan 8.230 nan 0.000 0.432 62 E N -0.872 119.331 120.200 0.005 0.000 2.150 62 E HA -0.256 4.098 4.350 0.006 0.000 0.193 62 E C 2.104 178.709 176.600 0.009 0.000 0.985 62 E CA 0.938 57.341 56.400 0.005 0.000 0.814 62 E CB -0.024 29.678 29.700 0.004 0.000 0.752 62 E HN 0.268 nan 8.360 nan 0.000 0.466 63 K N 1.385 121.792 120.400 0.012 0.000 2.026 63 K HA -0.113 4.210 4.320 0.006 0.000 0.208 63 K C 1.814 178.423 176.600 0.015 0.000 1.048 63 K CA 1.086 57.381 56.287 0.014 0.000 0.929 63 K CB -0.214 32.296 32.500 0.016 0.000 0.713 63 K HN 0.063 nan 8.250 nan 0.000 0.439 64 I N 0.526 121.104 120.570 0.012 0.000 2.252 64 I HA -0.280 3.893 4.170 0.006 0.000 0.245 64 I C 1.996 178.125 176.117 0.021 0.000 1.102 64 I CA 1.300 62.608 61.300 0.014 0.000 1.385 64 I CB -0.207 37.792 38.000 -0.001 0.000 1.064 64 I HN 0.147 nan 8.210 nan 0.000 0.414 65 K N 0.530 120.937 120.400 0.012 0.000 2.209 65 K HA -0.117 4.206 4.320 0.006 0.000 0.204 65 K C 1.291 177.908 176.600 0.029 0.000 1.048 65 K CA 0.972 57.269 56.287 0.017 0.000 0.940 65 K CB -0.178 32.325 32.500 0.006 0.000 0.729 65 K HN 0.269 nan 8.250 nan 0.000 0.451 66 N N 0.933 119.647 118.700 0.023 0.000 2.383 66 N HA -0.031 4.712 4.740 0.006 0.000 0.192 66 N C -0.023 175.503 175.510 0.027 0.000 1.141 66 N CA 0.211 53.275 53.050 0.023 0.000 0.851 66 N CB 0.439 38.935 38.487 0.016 0.000 0.976 66 N HN 0.147 nan 8.380 nan 0.000 0.465 67 S N -0.620 115.103 115.700 0.038 0.000 2.664 67 S HA 0.371 4.845 4.470 0.006 0.000 0.304 67 S C 0.164 174.798 174.600 0.057 0.000 1.099 67 S CA -0.746 57.478 58.200 0.040 0.000 1.003 67 S CB 2.082 65.305 63.200 0.039 0.000 1.092 67 S HN -0.049 nan 8.310 nan 0.000 0.525 68 N N 0.710 119.434 118.700 0.039 0.000 2.389 68 N HA 0.327 5.070 4.740 0.006 0.000 0.260 68 N C -0.838 174.687 175.510 0.025 0.000 1.191 68 N CA -0.305 52.762 53.050 0.028 0.000 0.885 68 N CB -0.510 37.974 38.487 -0.004 0.000 1.162 68 N HN 0.644 nan 8.380 nan 0.000 0.512 69 L N 1.176 122.439 121.223 0.066 0.000 2.380 69 L HA 0.369 4.712 4.340 0.006 0.000 0.273 69 L C -1.904 175.046 176.870 0.134 0.000 1.138 69 L CA -1.617 53.266 54.840 0.073 0.000 0.832 69 L CB 0.779 42.884 42.059 0.076 0.000 1.124 69 L HN 0.036 nan 8.230 nan 0.000 0.454 70 P HA 0.251 nan 4.420 nan 0.000 0.271 70 P C -0.929 176.603 177.300 0.386 0.000 1.216 70 P CA 0.173 63.380 63.100 0.178 0.000 0.776 70 P CB 0.677 32.398 31.700 0.035 0.000 0.881 71 I N 2.814 123.685 120.570 0.502 0.000 2.582 71 I HA 0.351 4.525 4.170 0.006 0.000 0.292 71 I C -0.819 175.252 176.117 -0.077 0.000 1.066 71 I CA -1.031 60.409 61.300 0.232 0.000 1.053 71 I CB 2.121 40.188 38.000 0.111 0.000 1.241 71 I HN 0.109 nan 8.210 nan 0.000 0.421 72 L N 5.668 126.537 121.223 -0.590 0.000 2.294 72 L HA 0.772 5.115 4.340 0.006 0.000 0.283 72 L C -0.089 176.532 176.870 -0.414 0.000 1.015 72 L CA 0.075 54.397 54.840 -0.865 0.000 0.831 72 L CB 1.212 42.304 42.059 -1.612 0.000 1.217 72 L HN 0.629 nan 8.230 nan 0.000 0.420 73 G N 2.690 111.326 108.800 -0.272 0.000 2.370 73 G HA2 0.541 4.505 3.960 0.006 0.000 0.317 73 G HA3 0.541 4.505 3.960 0.006 0.000 0.317 73 G C -0.616 174.169 174.900 -0.191 0.000 1.162 73 G CA -0.156 44.828 45.100 -0.194 0.000 0.922 73 G HN 0.718 nan 8.290 nan 0.000 0.454 74 T N -0.112 114.339 114.554 -0.171 0.000 2.792 74 T HA 0.435 4.788 4.350 0.006 0.000 0.280 74 T C 0.801 175.369 174.700 -0.219 0.000 0.990 74 T CA -0.028 61.935 62.100 -0.228 0.000 0.960 74 T CB 1.001 69.748 68.868 -0.203 0.000 0.939 74 T HN 1.430 nan 8.240 nan 0.000 0.439 75 C N 2.642 121.765 119.300 -0.295 0.000 5.885 75 C HA -0.388 4.075 4.460 0.006 0.000 0.328 75 C C 2.897 177.828 174.990 -0.098 0.000 2.433 75 C CA 2.556 61.423 59.018 -0.250 0.000 2.197 75 C CB -1.737 25.728 27.740 -0.458 0.000 3.236 75 C HN 1.466 nan 8.230 nan 0.000 0.260 76 A N 0.660 123.458 122.820 -0.037 0.000 1.978 76 A HA 0.112 4.435 4.320 0.006 0.000 0.220 76 A C 2.408 179.968 177.584 -0.039 0.000 1.170 76 A CA 3.164 55.196 52.037 -0.009 0.000 0.636 76 A CB -1.357 17.657 19.000 0.024 0.000 0.810 76 A HN 1.985 nan 8.150 nan 0.000 0.448 77 G N -0.788 107.974 108.800 -0.063 0.000 2.422 77 G HA2 -0.197 3.766 3.960 0.006 0.000 0.218 77 G HA3 -0.197 3.766 3.960 0.006 0.000 0.218 77 G C 1.597 176.436 174.900 -0.103 0.000 1.140 77 G CA 1.116 46.163 45.100 -0.089 0.000 0.775 77 G HN 0.546 nan 8.290 nan 0.000 0.545 78 M N 0.388 119.927 119.600 -0.102 0.000 2.132 78 M HA -0.043 4.440 4.480 0.006 0.000 0.263 78 M C 2.450 178.710 176.300 -0.066 0.000 1.065 78 M CA 1.357 56.604 55.300 -0.089 0.000 1.122 78 M CB -0.114 32.438 32.600 -0.080 0.000 1.365 78 M HN 0.071 nan 8.290 nan 0.000 0.411 79 V N 1.290 121.174 119.914 -0.049 0.000 2.261 79 V HA -0.297 3.827 4.120 0.006 0.000 0.246 79 V C 2.426 178.492 176.094 -0.045 0.000 1.047 79 V CA 1.904 64.184 62.300 -0.033 0.000 1.015 79 V CB -0.825 30.989 31.823 -0.016 0.000 0.642 79 V HN 0.549 nan 8.190 nan 0.000 0.446 80 L N -0.797 120.394 121.223 -0.053 0.000 2.079 80 L HA -0.200 4.143 4.340 0.006 0.000 0.210 80 L C 2.382 179.197 176.870 -0.091 0.000 1.081 80 L CA 1.432 56.235 54.840 -0.062 0.000 0.752 80 L CB -0.516 41.508 42.059 -0.059 0.000 0.896 80 L HN 0.305 nan 8.230 nan 0.000 0.433 81 L N -0.492 120.660 121.223 -0.120 0.000 2.201 81 L HA -0.076 4.267 4.340 0.006 0.000 0.212 81 L C 1.842 178.625 176.870 -0.144 0.000 1.105 81 L CA 0.146 54.879 54.840 -0.179 0.000 0.775 81 L CB -0.319 41.609 42.059 -0.218 0.000 0.913 81 L HN 0.372 nan 8.230 nan 0.000 0.440 82 S N -0.031 115.614 115.700 -0.091 0.000 2.587 82 S HA -0.021 4.452 4.470 0.006 0.000 0.260 82 S C 0.663 175.233 174.600 -0.050 0.000 1.353 82 S CA -0.232 57.931 58.200 -0.061 0.000 0.995 82 S CB 0.679 63.856 63.200 -0.039 0.000 0.912 82 S HN 0.181 nan 8.310 nan 0.000 0.568 83 K N 0.318 120.698 120.400 -0.032 0.000 2.440 83 K HA 0.374 4.698 4.320 0.006 0.000 0.206 83 K C 0.314 176.905 176.600 -0.016 0.000 1.025 83 K CA 0.133 56.406 56.287 -0.023 0.000 1.135 83 K CB 0.599 33.091 32.500 -0.014 0.000 0.856 83 K HN 0.844 nan 8.250 nan 0.000 0.502 84 G N 0.093 108.884 108.800 -0.016 0.000 2.405 84 G HA2 0.086 4.049 3.960 0.006 0.000 0.303 84 G HA3 0.086 4.049 3.960 0.006 0.000 0.303 84 G C -0.059 174.835 174.900 -0.009 0.000 1.644 84 G CA -0.510 44.584 45.100 -0.011 0.000 0.899 84 G HN -0.034 nan 8.290 nan 0.000 0.667 85 T N -2.048 112.502 114.554 -0.006 0.000 3.130 85 T HA 0.472 4.826 4.350 0.006 0.000 0.288 85 T C 1.769 176.469 174.700 -0.001 0.000 0.936 85 T CA 1.354 63.452 62.100 -0.003 0.000 0.897 85 T CB 0.550 69.418 68.868 -0.001 0.000 1.178 85 T HN 2.627 nan 8.240 nan 0.000 0.543 86 G N 1.635 110.434 108.800 -0.002 0.000 2.225 86 G HA2 -0.220 3.744 3.960 0.006 0.000 0.254 86 G HA3 -0.220 3.744 3.960 0.006 0.000 0.254 86 G C -0.050 174.850 174.900 0.000 0.000 0.988 86 G CA 0.245 45.344 45.100 -0.001 0.000 0.625 86 G HN 0.868 nan 8.290 nan 0.000 0.527 87 I N 0.584 121.154 120.570 0.001 0.000 2.569 87 I HA 0.483 4.657 4.170 0.006 0.000 0.296 87 I C -0.467 175.650 176.117 0.001 0.000 1.028 87 I CA -1.234 60.067 61.300 0.002 0.000 1.082 87 I CB 1.458 39.461 38.000 0.005 0.000 1.264 87 I HN 0.029 nan 8.210 nan 0.000 0.429 88 N N 7.625 126.325 118.700 0.001 0.000 2.406 88 N HA 0.108 4.851 4.740 0.006 0.000 0.265 88 N C -1.275 174.235 175.510 -0.001 0.000 1.203 88 N CA 0.323 53.373 53.050 -0.001 0.000 0.945 88 N CB 0.367 38.854 38.487 -0.001 0.000 1.165 88 N HN 0.714 nan 8.380 nan 0.000 0.485 89 Q N 2.417 122.215 119.800 -0.003 0.000 2.575 89 Q HA 0.421 4.765 4.340 0.006 0.000 0.290 89 Q C -0.945 175.052 176.000 -0.006 0.000 0.963 89 Q CA -0.859 54.942 55.803 -0.003 0.000 0.783 89 Q CB 0.698 29.436 28.738 -0.000 0.000 1.467 89 Q HN 0.320 nan 8.270 nan 0.000 0.402 90 I N 2.036 122.603 120.570 -0.006 0.000 2.517 90 I HA 0.201 4.374 4.170 0.006 0.000 0.285 90 I C -0.467 175.642 176.117 -0.015 0.000 1.106 90 I CA 0.022 61.316 61.300 -0.010 0.000 1.402 90 I CB 0.094 38.090 38.000 -0.007 0.000 1.399 90 I HN 0.382 nan 8.210 nan 0.000 0.535 91 L N 6.271 127.482 121.223 -0.020 0.000 2.371 91 L HA 0.395 4.739 4.340 0.006 0.000 0.262 91 L C 0.620 177.468 176.870 -0.037 0.000 1.006 91 L CA -0.753 54.068 54.840 -0.030 0.000 0.818 91 L CB 2.234 44.275 42.059 -0.030 0.000 1.354 91 L HN 0.551 nan 8.230 nan 0.000 0.415 92 L N -0.056 121.134 121.223 -0.056 0.000 2.240 92 L HA 0.040 4.383 4.340 0.006 0.000 0.211 92 L C 0.311 177.142 176.870 -0.065 0.000 1.106 92 L CA 0.550 55.350 54.840 -0.066 0.000 0.793 92 L CB -0.195 41.803 42.059 -0.102 0.000 0.927 92 L HN 0.700 nan 8.230 nan 0.000 0.446 93 E N -0.206 119.953 120.200 -0.067 0.000 2.252 93 E HA -0.251 4.103 4.350 0.006 0.000 0.218 93 E C 0.607 177.171 176.600 -0.060 0.000 1.253 93 E CA 0.031 56.399 56.400 -0.052 0.000 0.705 93 E CB -1.590 28.093 29.700 -0.028 0.000 1.172 93 E HN 0.499 nan 8.360 nan 0.000 0.369 94 L N -1.015 120.134 121.223 -0.123 0.000 2.445 94 L HA 0.271 4.614 4.340 0.006 0.000 0.207 94 L C 1.332 178.143 176.870 -0.099 0.000 1.053 94 L CA 0.021 54.770 54.840 -0.152 0.000 0.841 94 L CB 0.191 41.996 42.059 -0.423 0.000 1.074 94 L HN 0.238 nan 8.230 nan 0.000 0.479 95 M N 0.686 120.187 119.600 -0.164 0.000 2.216 95 M HA 0.115 4.599 4.480 0.006 0.000 0.356 95 M C -0.557 175.747 176.300 0.007 0.000 1.205 95 M CA -0.211 55.071 55.300 -0.031 0.000 1.122 95 M CB 0.888 33.441 32.600 -0.078 0.000 1.571 95 M HN -0.031 nan 8.290 nan 0.000 0.464 96 D N 7.026 127.454 120.400 0.047 0.000 2.745 96 D HA 0.227 4.871 4.640 0.006 0.000 0.229 96 D C -0.567 175.744 176.300 0.018 0.000 1.088 96 D CA 0.516 54.534 54.000 0.030 0.000 1.054 96 D CB -0.817 40.007 40.800 0.039 0.000 1.132 96 D HN 0.517 nan 8.370 nan 0.000 0.464 97 I N -2.869 117.704 120.570 0.005 0.000 3.006 97 I HA 0.473 4.646 4.170 0.006 0.000 0.306 97 I C -0.326 175.787 176.117 -0.007 0.000 1.250 97 I CA -0.999 60.302 61.300 0.001 0.000 0.996 97 I CB 2.404 40.404 38.000 0.000 0.000 1.261 97 I HN -0.195 nan 8.210 nan 0.000 0.442 98 T N 0.925 115.476 114.554 -0.005 0.000 2.918 98 T HA 0.834 5.188 4.350 0.006 0.000 0.286 98 T C -0.584 174.113 174.700 -0.005 0.000 1.026 98 T CA -0.770 61.326 62.100 -0.007 0.000 1.031 98 T CB 2.048 70.913 68.868 -0.005 0.000 1.046 98 T HN 0.524 nan 8.240 nan 0.000 0.479 99 V N 1.511 121.422 119.914 -0.006 0.000 2.735 99 V HA 0.568 4.691 4.120 0.006 0.000 0.310 99 V C -0.230 175.865 176.094 0.002 0.000 1.061 99 V CA -1.097 61.203 62.300 -0.001 0.000 0.913 99 V CB 2.084 33.905 31.823 -0.003 0.000 1.005 99 V HN 1.036 nan 8.190 nan 0.000 0.428 100 K N 4.297 124.699 120.400 0.005 0.000 2.281 100 K HA 0.497 4.821 4.320 0.006 0.000 0.272 100 K C -0.062 176.549 176.600 0.018 0.000 1.048 100 K CA -0.563 55.726 56.287 0.003 0.000 0.898 100 K CB 0.646 33.138 32.500 -0.013 0.000 1.128 100 K HN 0.621 nan 8.250 nan 0.000 0.460 101 R N 2.878 123.392 120.500 0.024 0.000 2.641 101 R HA 0.097 4.441 4.340 0.006 0.000 0.269 101 R C 0.013 176.348 176.300 0.057 0.000 1.074 101 R CA -0.382 55.744 56.100 0.043 0.000 1.133 101 R CB 0.286 30.608 30.300 0.036 0.000 1.029 101 R HN 0.793 nan 8.270 nan 0.000 0.488 102 N N 0.575 119.332 118.700 0.094 0.000 2.705 102 N HA -0.246 4.497 4.740 0.006 0.000 0.255 102 N C 0.482 176.055 175.510 0.105 0.000 1.008 102 N CA 0.851 53.976 53.050 0.124 0.000 0.742 102 N CB -0.790 37.753 38.487 0.094 0.000 0.906 102 N HN 0.824 nan 8.380 nan 0.000 0.541 103 A N -0.628 122.245 122.820 0.089 0.000 2.024 103 A HA -0.154 4.170 4.320 0.006 0.000 0.220 103 A C 1.372 178.842 177.584 -0.190 0.000 1.164 103 A CA 1.268 53.254 52.037 -0.084 0.000 0.643 103 A CB -0.342 18.541 19.000 -0.193 0.000 0.806 103 A HN 0.510 nan 8.150 nan 0.000 0.451 104 Y N -0.515 119.846 120.300 0.102 0.000 2.468 104 Y HA 0.416 4.973 4.550 0.011 0.000 0.268 104 Y C 1.470 177.408 175.900 0.063 0.000 1.177 104 Y CA 0.145 58.292 58.100 0.079 0.000 1.265 104 Y CB -0.185 38.375 38.460 0.166 0.000 1.103 104 Y HN 0.521 nan 8.280 nan 0.000 0.522 105 G N 0.907 109.806 108.800 0.164 0.000 2.757 105 G HA2 -0.225 3.738 3.960 0.006 0.000 0.638 105 G HA3 -0.225 3.738 3.960 0.006 0.000 0.638 105 G C 0.070 175.047 174.900 0.128 0.000 1.344 105 G CA -0.755 44.413 45.100 0.114 0.000 0.855 105 G HN 0.362 nan 8.290 nan 0.000 0.537 106 R N -0.233 120.322 120.500 0.091 0.000 2.577 106 R HA 0.172 4.515 4.340 0.006 0.000 0.344 106 R C 1.635 177.977 176.300 0.071 0.000 1.037 106 R CA -0.194 55.957 56.100 0.085 0.000 1.102 106 R CB 0.473 30.812 30.300 0.067 0.000 1.313 106 R HN 0.421 nan 8.270 nan 0.000 0.561 107 Q N 0.136 119.978 119.800 0.070 0.000 2.339 107 Q HA 0.064 4.407 4.340 0.006 0.000 0.205 107 Q C 0.922 176.958 176.000 0.060 0.000 0.925 107 Q CA 0.662 56.498 55.803 0.055 0.000 0.898 107 Q CB 0.741 29.505 28.738 0.043 0.000 1.013 107 Q HN 0.174 nan 8.270 nan 0.000 0.504 108 V N -0.718 119.244 119.914 0.081 0.000 2.427 108 V HA 0.299 4.422 4.120 0.006 0.000 0.286 108 V C 0.330 176.484 176.094 0.100 0.000 1.034 108 V CA -0.602 61.750 62.300 0.086 0.000 0.893 108 V CB 1.502 33.383 31.823 0.097 0.000 0.982 108 V HN -0.168 nan 8.190 nan 0.000 0.452 109 D N 2.490 122.938 120.400 0.081 0.000 2.084 109 D HA 0.035 4.679 4.640 0.006 0.000 0.194 109 D C 1.096 177.446 176.300 0.083 0.000 0.990 109 D CA 2.223 56.266 54.000 0.072 0.000 0.826 109 D CB 0.125 40.956 40.800 0.052 0.000 0.971 109 D HN 0.843 nan 8.370 nan 0.000 0.453 110 S N -2.280 113.479 115.700 0.098 0.000 2.636 110 S HA 0.551 5.024 4.470 0.006 0.000 0.266 110 S C -2.127 172.571 174.600 0.162 0.000 1.147 110 S CA -0.993 57.257 58.200 0.085 0.000 0.815 110 S CB 0.425 63.643 63.200 0.030 0.000 1.119 110 S HN 0.144 nan 8.310 nan 0.000 0.470 111 F N 0.115 120.053 119.950 -0.021 0.000 2.665 111 F HA 0.838 5.364 4.527 -0.002 0.000 0.308 111 F C -1.443 174.325 175.800 -0.055 0.000 1.112 111 F CA -0.686 57.265 58.000 -0.082 0.000 0.972 111 F CB 1.075 39.956 39.000 -0.198 0.000 1.295 111 F HN 0.571 nan 8.300 nan 0.000 0.440 112 E N 2.744 122.980 120.200 0.060 0.000 2.266 112 E HA 0.648 5.001 4.350 0.006 0.000 0.268 112 E C -1.562 174.918 176.600 -0.200 0.000 0.879 112 E CA -1.245 55.045 56.400 -0.183 0.000 0.762 112 E CB 2.993 32.605 29.700 -0.147 0.000 1.199 112 E HN 0.743 nan 8.360 nan 0.000 0.422 113 K N 0.869 121.011 120.400 -0.431 0.000 2.625 113 K HA 0.317 4.641 4.320 0.006 0.000 0.284 113 K C -1.197 175.217 176.600 -0.310 0.000 0.984 113 K CA -0.954 55.174 56.287 -0.265 0.000 0.865 113 K CB 1.312 33.780 32.500 -0.054 0.000 1.468 113 K HN 0.298 nan 8.250 nan 0.000 0.407 114 E N 1.685 121.818 120.200 -0.113 0.000 2.344 114 E HA 0.186 4.540 4.350 0.006 0.000 0.270 114 E C -0.308 176.271 176.600 -0.034 0.000 1.021 114 E CA -0.392 55.977 56.400 -0.052 0.000 0.887 114 E CB 0.692 30.414 29.700 0.037 0.000 0.997 114 E HN 0.254 nan 8.360 nan 0.000 0.429 115 I N 2.946 123.493 120.570 -0.039 0.000 2.465 115 I HA 0.141 4.315 4.170 0.006 0.000 0.291 115 I C 0.225 176.441 176.117 0.166 0.000 1.014 115 I CA -0.720 60.632 61.300 0.087 0.000 1.093 115 I CB 1.627 39.720 38.000 0.156 0.000 1.267 115 I HN 0.399 nan 8.210 nan 0.000 0.431 116 E N 5.173 125.477 120.200 0.173 0.000 2.217 116 E HA 0.232 4.586 4.350 0.006 0.000 0.279 116 E C -1.054 175.715 176.600 0.281 0.000 1.068 116 E CA -0.160 56.345 56.400 0.175 0.000 0.882 116 E CB 0.810 30.573 29.700 0.105 0.000 1.039 116 E HN 0.159 nan 8.360 nan 0.000 0.418 117 F N 2.098 122.022 119.950 -0.044 0.000 2.408 117 F HA 0.174 4.705 4.527 0.007 0.000 0.344 117 F C 1.145 176.929 175.800 -0.027 0.000 1.112 117 F CA -0.915 57.028 58.000 -0.095 0.000 1.096 117 F CB 0.975 39.778 39.000 -0.329 0.000 1.129 117 F HN 0.168 nan 8.300 nan 0.000 0.486 118 K N 3.754 124.210 120.400 0.094 0.000 2.472 118 K HA -0.064 4.260 4.320 0.006 0.000 0.280 118 K C 0.022 176.771 176.600 0.248 0.000 1.028 118 K CA 0.475 56.850 56.287 0.148 0.000 1.045 118 K CB 0.111 32.685 32.500 0.123 0.000 0.902 118 K HN 0.707 nan 8.250 nan 0.000 0.478 119 D N 1.916 122.425 120.400 0.182 0.000 2.983 119 D HA -0.237 4.406 4.640 0.006 0.000 0.225 119 D C 0.164 176.600 176.300 0.228 0.000 1.174 119 D CA 1.214 55.325 54.000 0.185 0.000 0.831 119 D CB -0.719 40.188 40.800 0.177 0.000 1.104 119 D HN 0.487 nan 8.370 nan 0.000 0.421 120 L N -1.498 119.847 121.223 0.204 0.000 2.920 120 L HA 0.603 4.947 4.340 0.006 0.000 0.168 120 L C 1.205 178.123 176.870 0.080 0.000 1.141 120 L CA 2.115 57.050 54.840 0.159 0.000 0.859 120 L CB 0.474 42.592 42.059 0.098 0.000 1.398 120 L HN 0.297 nan 8.230 nan 0.000 0.517 121 G N -0.322 108.519 108.800 0.068 0.000 2.302 121 G HA2 0.053 4.017 3.960 0.006 0.000 0.264 121 G HA3 0.053 4.017 3.960 0.006 0.000 0.264 121 G C -1.507 173.404 174.900 0.019 0.000 1.335 121 G CA -0.646 44.478 45.100 0.040 0.000 0.982 121 G HN 0.127 nan 8.290 nan 0.000 0.473 122 K N 0.103 120.499 120.400 -0.006 0.000 2.249 122 K HA 0.554 4.877 4.320 0.006 0.000 0.280 122 K C 0.050 176.585 176.600 -0.109 0.000 1.033 122 K CA -0.275 55.996 56.287 -0.025 0.000 0.946 122 K CB 1.768 34.268 32.500 -0.001 0.000 1.005 122 K HN 1.057 nan 8.250 nan 0.000 0.469 123 V N 0.261 120.071 119.914 -0.174 0.000 2.709 123 V HA 0.331 4.455 4.120 0.006 0.000 0.308 123 V C -1.185 174.783 176.094 -0.211 0.000 1.062 123 V CA -1.157 60.976 62.300 -0.277 0.000 0.901 123 V CB 1.155 32.615 31.823 -0.604 0.000 1.003 123 V HN 0.689 nan 8.190 nan 0.000 0.425 124 Y N 3.307 123.449 120.300 -0.264 0.000 2.436 124 Y HA 0.673 5.222 4.550 -0.002 0.000 0.343 124 Y C 0.764 176.446 175.900 -0.362 0.000 1.008 124 Y CA 0.594 58.556 58.100 -0.231 0.000 1.241 124 Y CB 0.797 39.170 38.460 -0.145 0.000 1.153 124 Y HN 1.079 nan 8.280 nan 0.000 0.521 125 G N 4.819 113.147 108.800 -0.786 0.000 2.416 125 G HA2 0.520 4.483 3.960 0.006 0.000 0.324 125 G HA3 0.520 4.483 3.960 0.006 0.000 0.324 125 G C -1.730 172.791 174.900 -0.632 0.000 1.194 125 G CA -0.681 43.785 45.100 -1.056 0.000 0.922 125 G HN 0.524 nan 8.290 nan 0.000 0.467 126 V N 2.795 122.483 119.914 -0.377 0.000 2.333 126 V HA 0.370 4.494 4.120 0.006 0.000 0.274 126 V C -0.685 175.287 176.094 -0.203 0.000 1.028 126 V CA -0.496 61.692 62.300 -0.187 0.000 0.851 126 V CB 0.269 32.074 31.823 -0.030 0.000 1.000 126 V HN 0.565 nan 8.190 nan 0.000 0.456 127 F N 5.589 125.236 119.950 -0.505 0.000 2.410 127 F HA 0.647 5.174 4.527 0.001 0.000 0.349 127 F C 0.248 175.861 175.800 -0.313 0.000 1.117 127 F CA -0.514 57.163 58.000 -0.538 0.000 1.104 127 F CB 1.233 39.401 39.000 -1.388 0.000 1.122 127 F HN 0.264 nan 8.300 nan 0.000 0.483 128 I N 3.841 124.497 120.570 0.143 0.000 2.497 128 I HA 0.312 4.485 4.170 0.006 0.000 0.284 128 I C -0.343 175.911 176.117 0.228 0.000 1.060 128 I CA -0.927 60.468 61.300 0.159 0.000 1.071 128 I CB 1.773 39.831 38.000 0.096 0.000 1.216 128 I HN 0.621 nan 8.210 nan 0.000 0.442 129 R N 2.712 123.322 120.500 0.183 0.000 3.416 129 R HA -0.186 4.158 4.340 0.006 0.000 0.263 129 R C 0.128 176.549 176.300 0.201 0.000 1.053 129 R CA 0.508 56.718 56.100 0.185 0.000 0.705 129 R CB -1.340 29.048 30.300 0.146 0.000 1.124 129 R HN 0.697 nan 8.270 nan 0.000 0.444 130 A N 1.494 124.474 122.820 0.265 0.000 2.440 130 A HA 0.469 4.792 4.320 0.006 0.000 0.251 130 A C -1.566 176.208 177.584 0.318 0.000 1.089 130 A CA -0.860 51.353 52.037 0.294 0.000 0.779 130 A CB 0.304 19.590 19.000 0.476 0.000 1.022 130 A HN 0.132 nan 8.150 nan 0.000 0.492 131 P HA 0.590 nan 4.420 nan 0.000 0.285 131 P C -0.770 176.621 177.300 0.152 0.000 1.280 131 P CA -0.386 62.795 63.100 0.135 0.000 0.862 131 P CB 1.765 33.504 31.700 0.065 0.000 1.153 132 V N -1.971 117.997 119.914 0.090 0.000 3.130 132 V HA 0.511 4.635 4.120 0.006 0.000 0.310 132 V C -0.293 175.823 176.094 0.036 0.000 1.158 132 V CA -1.142 61.207 62.300 0.081 0.000 1.029 132 V CB 1.513 33.364 31.823 0.048 0.000 1.057 132 V HN 0.215 nan 8.190 nan 0.000 0.436 133 V N 2.189 122.123 119.914 0.033 0.000 2.637 133 V HA 0.211 4.335 4.120 0.006 0.000 0.296 133 V C 0.735 176.832 176.094 0.005 0.000 1.046 133 V CA 0.872 63.181 62.300 0.015 0.000 1.066 133 V CB 0.823 32.655 31.823 0.016 0.000 0.968 133 V HN 1.170 nan 8.190 nan 0.000 0.483 134 D N 3.483 123.883 120.400 0.000 0.000 2.733 134 D HA 0.155 4.799 4.640 0.006 0.000 0.262 134 D C 0.565 176.864 176.300 -0.003 0.000 1.497 134 D CA 0.498 54.495 54.000 -0.005 0.000 1.101 134 D CB 0.442 41.238 40.800 -0.006 0.000 1.014 134 D HN 0.521 nan 8.370 nan 0.000 0.319 135 K N 0.251 120.650 120.400 -0.002 0.000 2.110 135 K HA 0.504 4.827 4.320 0.006 0.000 0.263 135 K C -0.457 176.145 176.600 0.003 0.000 0.975 135 K CA -0.451 55.836 56.287 0.000 0.000 0.895 135 K CB 2.334 34.834 32.500 -0.001 0.000 1.060 135 K HN 0.205 nan 8.250 nan 0.000 0.448 136 I N 4.165 124.738 120.570 0.005 0.000 2.355 136 I HA 0.101 4.274 4.170 0.006 0.000 0.288 136 I C 0.627 176.749 176.117 0.009 0.000 0.999 136 I CA -0.334 60.971 61.300 0.009 0.000 1.163 136 I CB 1.068 39.074 38.000 0.010 0.000 1.316 136 I HN 0.489 nan 8.210 nan 0.000 0.454 137 L N 4.309 125.538 121.223 0.011 0.000 2.607 137 L HA 0.227 4.570 4.340 0.006 0.000 0.228 137 L C 0.746 177.624 176.870 0.014 0.000 1.123 137 L CA 0.393 55.239 54.840 0.011 0.000 0.890 137 L CB -0.043 42.023 42.059 0.010 0.000 1.103 137 L HN 0.517 nan 8.230 nan 0.000 0.468 138 S N -1.260 114.450 115.700 0.017 0.000 2.546 138 S HA 0.264 4.737 4.470 0.006 0.000 0.274 138 S C 0.107 174.716 174.600 0.016 0.000 1.121 138 S CA -0.665 57.545 58.200 0.018 0.000 0.887 138 S CB 1.593 64.808 63.200 0.025 0.000 1.094 138 S HN 0.051 nan 8.310 nan 0.000 0.474 139 D N 1.733 122.140 120.400 0.012 0.000 2.310 139 D HA -0.049 4.595 4.640 0.006 0.000 0.212 139 D C 0.834 177.141 176.300 0.011 0.000 0.965 139 D CA 1.066 55.072 54.000 0.010 0.000 0.879 139 D CB -0.070 40.734 40.800 0.007 0.000 0.921 139 D HN 0.780 nan 8.370 nan 0.000 0.510 140 D N -0.351 120.057 120.400 0.013 0.000 2.328 140 D HA -0.016 4.627 4.640 0.006 0.000 0.221 140 D C 0.287 176.598 176.300 0.019 0.000 1.072 140 D CA -0.193 53.814 54.000 0.012 0.000 0.850 140 D CB -0.062 40.742 40.800 0.006 0.000 0.922 140 D HN -0.124 nan 8.370 nan 0.000 0.516 141 V N 1.012 120.941 119.914 0.024 0.000 2.432 141 V HA 0.161 4.284 4.120 0.006 0.000 0.271 141 V C 0.277 176.386 176.094 0.024 0.000 1.046 141 V CA -0.553 61.766 62.300 0.031 0.000 0.945 141 V CB 0.974 32.815 31.823 0.031 0.000 0.992 141 V HN 0.186 nan 8.190 nan 0.000 0.471 142 E N 4.314 124.530 120.200 0.027 0.000 2.151 142 E HA 0.458 4.811 4.350 0.006 0.000 0.275 142 E C -1.200 175.413 176.600 0.021 0.000 0.936 142 E CA -0.671 55.743 56.400 0.023 0.000 0.777 142 E CB 1.935 31.650 29.700 0.025 0.000 1.108 142 E HN 0.467 nan 8.360 nan 0.000 0.401 143 V N 7.184 127.107 119.914 0.015 0.000 2.455 143 V HA 0.068 4.192 4.120 0.006 0.000 0.273 143 V C 1.096 177.187 176.094 -0.005 0.000 1.045 143 V CA 0.214 62.517 62.300 0.004 0.000 0.976 143 V CB 0.603 32.431 31.823 0.007 0.000 0.993 143 V HN 0.711 nan 8.190 nan 0.000 0.475 144 I N 2.069 122.613 120.570 -0.045 0.000 4.139 144 I HA 0.748 4.922 4.170 0.006 0.000 0.335 144 I C 0.618 176.590 176.117 -0.242 0.000 1.327 144 I CA 0.094 61.341 61.300 -0.089 0.000 1.112 144 I CB 0.527 38.502 38.000 -0.042 0.000 1.058 144 I HN 0.523 nan 8.210 nan 0.000 0.396 145 A N 1.161 123.865 122.820 -0.193 0.000 2.577 145 A HA 0.798 5.122 4.320 0.006 0.000 0.297 145 A C -0.946 176.646 177.584 0.013 0.000 1.060 145 A CA -0.630 51.322 52.037 -0.143 0.000 0.697 145 A CB 1.538 20.336 19.000 -0.337 0.000 1.281 145 A HN 0.234 nan 8.150 nan 0.000 0.402 146 R N 0.351 120.893 120.500 0.070 0.000 2.837 146 R HA 0.610 4.954 4.340 0.006 0.000 0.271 146 R C -1.875 174.501 176.300 0.126 0.000 0.993 146 R CA -0.745 55.411 56.100 0.093 0.000 0.931 146 R CB 2.307 32.640 30.300 0.056 0.000 1.206 146 R HN 0.719 nan 8.270 nan 0.000 0.474 147 D N 0.785 121.262 120.400 0.129 0.000 2.378 147 D HA 0.342 4.985 4.640 0.006 0.000 0.265 147 D C 0.516 176.852 176.300 0.060 0.000 1.229 147 D CA 0.690 54.755 54.000 0.109 0.000 0.914 147 D CB 0.757 41.657 40.800 0.167 0.000 1.140 147 D HN 0.744 nan 8.370 nan 0.000 0.516 148 G N 4.015 112.832 108.800 0.030 0.000 2.536 148 G HA2 -0.314 3.649 3.960 0.006 0.000 0.280 148 G HA3 -0.314 3.649 3.960 0.006 0.000 0.280 148 G C 0.699 175.604 174.900 0.008 0.000 1.152 148 G CA 0.367 45.471 45.100 0.006 0.000 0.970 148 G HN 0.579 nan 8.290 nan 0.000 0.549 149 D N 1.497 121.892 120.400 -0.008 0.000 2.340 149 D HA 0.086 4.730 4.640 0.006 0.000 0.220 149 D C 0.666 176.960 176.300 -0.009 0.000 1.039 149 D CA 0.542 54.536 54.000 -0.010 0.000 0.866 149 D CB 0.007 40.794 40.800 -0.022 0.000 0.913 149 D HN 0.576 nan 8.370 nan 0.000 0.523 150 K N 0.826 121.225 120.400 -0.002 0.000 2.201 150 K HA 0.404 4.727 4.320 0.006 0.000 0.278 150 K C 0.026 176.662 176.600 0.061 0.000 1.027 150 K CA -0.609 55.682 56.287 0.007 0.000 0.909 150 K CB 2.216 34.703 32.500 -0.021 0.000 1.062 150 K HN 0.034 nan 8.250 nan 0.000 0.465 151 I N 3.880 124.482 120.570 0.053 0.000 2.322 151 I HA -0.022 4.151 4.170 0.006 0.000 0.292 151 I C 1.130 177.312 176.117 0.109 0.000 1.060 151 I CA -0.276 61.063 61.300 0.065 0.000 1.309 151 I CB 0.900 38.921 38.000 0.034 0.000 1.415 151 I HN 0.478 nan 8.210 nan 0.000 0.492 152 V N 2.591 122.601 119.914 0.160 0.000 3.483 152 V HA 0.545 4.668 4.120 0.006 0.000 0.301 152 V C 0.590 176.765 176.094 0.134 0.000 1.389 152 V CA -0.019 62.428 62.300 0.244 0.000 1.101 152 V CB 0.031 32.148 31.823 0.490 0.000 0.971 152 V HN 0.754 nan 8.190 nan 0.000 0.434 153 G N 0.405 109.221 108.800 0.028 0.000 2.728 153 G HA2 0.602 4.566 3.960 0.006 0.000 0.294 153 G HA3 0.602 4.566 3.960 0.006 0.000 0.294 153 G C -1.274 173.590 174.900 -0.060 0.000 1.398 153 G CA 0.126 45.181 45.100 -0.074 0.000 1.183 153 G HN 0.994 nan 8.290 nan 0.000 0.578 154 V N -1.018 118.880 119.914 -0.026 0.000 3.040 154 V HA 0.914 5.037 4.120 0.006 0.000 0.312 154 V C -0.644 175.474 176.094 0.040 0.000 1.115 154 V CA -1.407 60.896 62.300 0.006 0.000 0.998 154 V CB 2.189 34.022 31.823 0.016 0.000 1.042 154 V HN 0.871 nan 8.190 nan 0.000 0.433 155 K N 1.638 122.072 120.400 0.056 0.000 2.468 155 K HA 0.591 4.915 4.320 0.006 0.000 0.252 155 K C -1.464 175.180 176.600 0.074 0.000 0.932 155 K CA -0.546 55.792 56.287 0.084 0.000 0.794 155 K CB 2.447 34.992 32.500 0.075 0.000 1.241 155 K HN 0.971 nan 8.250 nan 0.000 0.428 156 Q N 3.312 123.172 119.800 0.099 0.000 2.786 156 Q HA 0.284 4.628 4.340 0.006 0.000 0.240 156 Q C 0.080 176.089 176.000 0.014 0.000 0.928 156 Q CA 0.249 56.097 55.803 0.075 0.000 0.721 156 Q CB 1.122 29.936 28.738 0.128 0.000 1.318 156 Q HN 0.990 nan 8.270 nan 0.000 0.474 157 G N 3.937 112.717 108.800 -0.032 0.000 2.602 157 G HA2 -0.458 3.505 3.960 0.006 0.000 0.310 157 G HA3 -0.458 3.505 3.960 0.006 0.000 0.310 157 G C 0.479 175.309 174.900 -0.117 0.000 1.183 157 G CA 0.735 45.776 45.100 -0.099 0.000 0.979 157 G HN 0.709 nan 8.290 nan 0.000 0.545 158 K N 0.179 120.433 120.400 -0.243 0.000 2.487 158 K HA 0.287 4.610 4.320 0.006 0.000 0.192 158 K C -0.057 176.537 176.600 -0.011 0.000 1.027 158 K CA 0.360 56.528 56.287 -0.198 0.000 1.054 158 K CB 0.174 32.507 32.500 -0.279 0.000 0.824 158 K HN 0.409 nan 8.250 nan 0.000 0.510 159 Y N 1.341 121.701 120.300 0.100 0.000 2.361 159 Y HA 0.479 5.032 4.550 0.006 0.000 0.332 159 Y C -0.113 175.854 175.900 0.112 0.000 1.101 159 Y CA -1.705 56.459 58.100 0.106 0.000 1.137 159 Y CB 1.511 39.996 38.460 0.042 0.000 1.207 159 Y HN -0.024 nan 8.280 nan 0.000 0.463 160 M N 2.477 122.230 119.600 0.255 0.000 2.324 160 M HA 0.815 5.299 4.480 0.006 0.000 0.288 160 M C -1.775 174.514 176.300 -0.018 0.000 1.097 160 M CA -0.566 54.813 55.300 0.132 0.000 0.928 160 M CB 1.778 34.512 32.600 0.224 0.000 1.648 160 M HN 0.747 nan 8.290 nan 0.000 0.460 161 A N 5.650 128.457 122.820 -0.022 0.000 2.374 161 A HA 0.874 5.198 4.320 0.006 0.000 0.305 161 A C -1.860 175.668 177.584 -0.094 0.000 1.053 161 A CA -0.632 51.357 52.037 -0.080 0.000 0.726 161 A CB 1.250 20.213 19.000 -0.062 0.000 1.229 161 A HN 0.854 nan 8.150 nan 0.000 0.431 162 L N 1.594 122.715 121.223 -0.170 0.000 2.370 162 L HA 0.444 4.787 4.340 0.006 0.000 0.266 162 L C 1.008 177.713 176.870 -0.275 0.000 1.002 162 L CA -0.733 53.957 54.840 -0.250 0.000 0.818 162 L CB 2.338 44.105 42.059 -0.487 0.000 1.325 162 L HN 0.731 nan 8.230 nan 0.000 0.418 163 S N 0.904 116.507 115.700 -0.162 0.000 2.395 163 S HA 0.049 4.523 4.470 0.006 0.000 0.225 163 S C 0.400 174.801 174.600 -0.331 0.000 1.027 163 S CA 0.754 58.910 58.200 -0.073 0.000 0.965 163 S CB -0.080 63.290 63.200 0.284 0.000 0.812 163 S HN 0.503 nan 8.310 nan 0.000 0.482 164 F N 0.934 120.495 119.950 -0.649 0.000 2.364 164 F HA 0.516 5.049 4.527 0.010 0.000 0.316 164 F C 0.382 175.800 175.800 -0.637 0.000 1.133 164 F CA -1.150 56.290 58.000 -0.933 0.000 1.051 164 F CB 0.208 38.347 39.000 -1.435 0.000 1.342 164 F HN -0.012 nan 8.300 nan 0.000 0.507 165 H N 0.623 119.627 119.070 -0.110 0.000 2.690 165 H HA 0.221 4.780 4.556 0.005 0.000 0.280 165 H C -2.134 173.193 175.328 -0.002 0.000 1.138 165 H CA -1.566 54.425 56.048 -0.096 0.000 1.241 165 H CB 0.926 30.645 29.762 -0.071 0.000 1.394 165 H HN 0.367 nan 8.280 nan 0.000 0.489 166 P HA -0.224 nan 4.420 nan 0.000 0.216 166 P C 1.754 178.979 177.300 -0.125 0.000 1.150 166 P CA 1.199 64.307 63.100 0.012 0.000 0.843 166 P CB 0.377 31.995 31.700 -0.136 0.000 0.787 167 E N 0.357 120.448 120.200 -0.182 0.000 2.333 167 E HA -0.156 4.197 4.350 0.006 0.000 0.198 167 E C 1.577 178.077 176.600 -0.167 0.000 1.007 167 E CA 1.056 57.298 56.400 -0.264 0.000 0.845 167 E CB -1.165 28.231 29.700 -0.507 0.000 0.766 167 E HN 0.323 nan 8.360 nan 0.000 0.507 168 L N 1.556 122.730 121.223 -0.081 0.000 2.599 168 L HA 0.077 4.420 4.340 0.006 0.000 0.230 168 L C 1.184 178.056 176.870 0.002 0.000 1.141 168 L CA 0.322 55.135 54.840 -0.044 0.000 0.877 168 L CB -0.145 41.897 42.059 -0.029 0.000 1.009 168 L HN 0.092 nan 8.230 nan 0.000 0.447 169 S N -2.570 113.136 115.700 0.011 0.000 2.634 169 S HA 0.331 4.804 4.470 0.006 0.000 0.296 169 S C 0.434 175.034 174.600 -0.001 0.000 1.104 169 S CA -0.796 57.434 58.200 0.048 0.000 0.920 169 S CB 1.973 65.275 63.200 0.170 0.000 1.111 169 S HN -0.013 nan 8.310 nan 0.000 0.493 170 E N 0.480 120.673 120.200 -0.011 0.000 2.265 170 E HA -0.042 4.311 4.350 0.006 0.000 0.196 170 E C 0.445 177.086 176.600 0.068 0.000 0.996 170 E CA 1.000 57.409 56.400 0.015 0.000 0.832 170 E CB -0.131 29.559 29.700 -0.017 0.000 0.756 170 E HN 0.591 nan 8.360 nan 0.000 0.491 171 D N -0.447 119.944 120.400 -0.015 0.000 2.349 171 D HA 0.021 4.665 4.640 0.006 0.000 0.224 171 D C 1.835 178.003 176.300 -0.220 0.000 1.029 171 D CA 0.646 54.566 54.000 -0.133 0.000 0.879 171 D CB -0.283 40.435 40.800 -0.137 0.000 0.906 171 D HN 0.262 nan 8.370 nan 0.000 0.528 172 G N 1.110 109.824 108.800 -0.143 0.000 2.513 172 G HA2 -0.364 3.599 3.960 0.006 0.000 0.219 172 G HA3 -0.364 3.599 3.960 0.006 0.000 0.219 172 G C 1.542 176.213 174.900 -0.381 0.000 1.160 172 G CA 1.359 46.279 45.100 -0.300 0.000 0.767 172 G HN 0.502 nan 8.290 nan 0.000 0.571 173 Y N 0.872 121.034 120.300 -0.231 0.000 2.256 173 Y HA 0.056 4.608 4.550 0.003 0.000 0.288 173 Y C 2.582 178.494 175.900 0.020 0.000 1.155 173 Y CA 1.602 59.650 58.100 -0.086 0.000 1.203 173 Y CB -0.307 38.125 38.460 -0.046 0.000 0.980 173 Y HN 0.160 nan 8.280 nan 0.000 0.530 174 K N 0.628 120.517 120.400 -0.853 0.000 2.057 174 K HA -0.084 4.240 4.320 0.006 0.000 0.206 174 K C 2.048 178.563 176.600 -0.142 0.000 1.050 174 K CA 1.584 57.526 56.287 -0.575 0.000 0.935 174 K CB -0.332 31.793 32.500 -0.625 0.000 0.715 174 K HN 0.265 nan 8.250 nan 0.000 0.439 175 V N 0.686 120.513 119.914 -0.145 0.000 2.295 175 V HA -0.246 3.878 4.120 0.006 0.000 0.246 175 V C 2.102 178.447 176.094 0.419 0.000 1.049 175 V CA 1.570 63.904 62.300 0.057 0.000 1.024 175 V CB -0.610 31.201 31.823 -0.021 0.000 0.648 175 V HN 0.220 nan 8.190 nan 0.000 0.447 176 Y N 0.722 121.151 120.300 0.214 0.000 2.224 176 Y HA -0.170 4.385 4.550 0.009 0.000 0.289 176 Y C 2.522 178.686 175.900 0.439 0.000 1.146 176 Y CA 1.356 59.663 58.100 0.346 0.000 1.182 176 Y CB -0.763 37.889 38.460 0.320 0.000 0.983 176 Y HN 0.271 nan 8.280 nan 0.000 0.524 177 K N -0.683 120.036 120.400 0.531 0.000 2.097 177 K HA -0.238 4.085 4.320 0.006 0.000 0.205 177 K C 2.148 178.977 176.600 0.381 0.000 1.050 177 K CA 1.227 57.797 56.287 0.470 0.000 0.938 177 K CB -0.498 32.180 32.500 0.297 0.000 0.718 177 K HN 0.283 nan 8.250 nan 0.000 0.442 178 Y N 0.510 120.954 120.300 0.240 0.000 2.181 178 Y HA -0.269 4.286 4.550 0.008 0.000 0.288 178 Y C 1.921 177.967 175.900 0.243 0.000 1.146 178 Y CA 1.865 60.099 58.100 0.223 0.000 1.164 178 Y CB -0.405 38.211 38.460 0.260 0.000 0.982 178 Y HN 0.162 nan 8.280 nan 0.000 0.515 179 F N -0.103 120.024 119.950 0.294 0.000 2.075 179 F HA -0.174 4.356 4.527 0.006 0.000 0.297 179 F C 2.072 177.881 175.800 0.015 0.000 1.113 179 F CA 1.903 59.984 58.000 0.136 0.000 1.218 179 F CB -1.091 38.014 39.000 0.175 0.000 0.984 179 F HN -0.109 nan 8.300 nan 0.000 0.472 180 V N 0.935 120.642 119.914 -0.346 0.000 2.295 180 V HA -0.294 3.829 4.120 0.006 0.000 0.246 180 V C 2.315 178.198 176.094 -0.351 0.000 1.049 180 V CA 2.385 64.355 62.300 -0.549 0.000 1.024 180 V CB -0.827 30.708 31.823 -0.480 0.000 0.648 180 V HN 0.376 nan 8.190 nan 0.000 0.447 181 E N 0.066 120.183 120.200 -0.138 0.000 2.204 181 E HA -0.149 4.204 4.350 0.006 0.000 0.194 181 E C 1.754 178.253 176.600 -0.168 0.000 0.989 181 E CA 1.035 57.376 56.400 -0.098 0.000 0.824 181 E CB -0.106 29.599 29.700 0.008 0.000 0.756 181 E HN 0.616 nan 8.360 nan 0.000 0.477 182 N N -0.865 117.686 118.700 -0.248 0.000 2.368 182 N HA 0.030 4.774 4.740 0.006 0.000 0.178 182 N C 1.063 176.432 175.510 -0.235 0.000 1.076 182 N CA 0.390 53.288 53.050 -0.253 0.000 0.889 182 N CB 0.605 38.869 38.487 -0.372 0.000 1.040 182 N HN 0.141 nan 8.380 nan 0.000 0.463 183 C N -0.536 118.564 119.300 -0.332 0.000 3.364 183 C HA 0.307 4.770 4.460 0.006 0.000 0.340 183 C C 2.329 177.106 174.990 -0.354 0.000 1.336 183 C CA -0.243 58.588 59.018 -0.313 0.000 1.778 183 C CB -0.007 27.565 27.740 -0.280 0.000 2.398 183 C HN 0.086 nan 8.230 nan 0.000 0.667 184 V N 0.328 119.983 119.914 -0.432 0.000 2.743 184 V HA 0.075 4.198 4.120 0.006 0.000 0.237 184 V C 1.032 176.990 176.094 -0.228 0.000 1.113 184 V CA 0.783 62.879 62.300 -0.340 0.000 1.141 184 V CB -0.415 31.149 31.823 -0.432 0.000 0.873 184 V HN 0.366 nan 8.190 nan 0.000 0.486 185 K N 0.000 120.271 120.400 -0.215 0.000 2.780 185 K HA 0.000 4.323 4.320 0.006 0.000 0.191 185 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 185 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543