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 2fww_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.128 176.117 0.019 0.000 1.063 16 I CA 0.000 61.301 61.300 0.003 0.000 1.566 16 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 17 V N 5.106 125.029 119.914 0.016 0.000 2.407 17 V HA 0.885 5.005 4.120 -0.000 0.000 0.278 17 V C 0.925 177.025 176.094 0.011 0.000 1.037 17 V CA 0.679 62.989 62.300 0.018 0.000 0.900 17 V CB 0.764 32.596 31.823 0.014 0.000 0.983 17 V HN 1.176 nan 8.190 nan 0.000 0.459 18 G N 3.612 112.422 108.800 0.017 0.000 2.584 18 G HA2 0.362 4.322 3.960 -0.000 0.000 0.229 18 G HA3 0.362 4.322 3.960 -0.000 0.000 0.229 18 G C 0.479 175.395 174.900 0.027 0.000 1.320 18 G CA -0.394 44.715 45.100 0.015 0.000 0.891 18 G HN 2.349 nan 8.290 nan 0.000 0.573 19 G N -1.332 107.488 108.800 0.034 0.000 2.740 19 G HA2 0.364 4.324 3.960 -0.000 0.000 0.250 19 G HA3 0.364 4.324 3.960 -0.000 0.000 0.250 19 G C 0.136 175.082 174.900 0.078 0.000 1.358 19 G CA 1.678 46.822 45.100 0.073 0.000 0.897 19 G HN 2.360 nan 8.290 nan 0.000 0.567 20 Q N -1.858 118.004 119.800 0.103 0.000 3.019 20 Q HA 0.728 5.068 4.340 -0.000 0.000 0.337 20 Q C -0.226 175.814 176.000 0.066 0.000 0.900 20 Q CA -0.752 55.098 55.803 0.079 0.000 0.800 20 Q CB 1.168 29.957 28.738 0.084 0.000 1.437 20 Q HN 0.761 nan 8.270 nan 0.000 0.505 21 E N 0.157 120.385 120.200 0.047 0.000 2.338 21 E HA 0.418 4.768 4.350 -0.000 0.000 0.272 21 E C -0.962 175.649 176.600 0.018 0.000 1.029 21 E CA -0.250 56.162 56.400 0.020 0.000 0.872 21 E CB 0.951 30.662 29.700 0.018 0.000 1.015 21 E HN 0.544 nan 8.360 nan 0.000 0.417 22 A N 5.549 128.373 122.820 0.006 0.000 2.388 22 A HA 0.369 4.689 4.320 -0.000 0.000 0.257 22 A C -2.300 175.225 177.584 -0.097 0.000 1.095 22 A CA -1.332 50.713 52.037 0.013 0.000 0.791 22 A CB 0.233 19.326 19.000 0.156 0.000 1.029 22 A HN 0.514 nan 8.150 nan 0.000 0.489 23 P HA 0.120 nan 4.420 nan 0.000 0.269 23 P C 0.372 177.546 177.300 -0.209 0.000 1.209 23 P CA -0.229 62.762 63.100 -0.182 0.000 0.776 23 P CB 0.512 32.072 31.700 -0.234 0.000 0.876 24 R N 0.636 121.065 120.500 -0.117 0.000 2.328 24 R HA -0.049 4.291 4.340 -0.000 0.000 0.207 24 R C 1.199 177.450 176.300 -0.082 0.000 1.056 24 R CA 1.318 57.389 56.100 -0.048 0.000 1.016 24 R CB -0.846 29.491 30.300 0.062 0.000 0.872 24 R HN 0.433 nan 8.270 nan 0.000 0.471 25 S N -0.719 114.863 115.700 -0.197 0.000 2.548 25 S HA 0.154 4.624 4.470 -0.000 0.000 0.215 25 S C 0.327 174.633 174.600 -0.491 0.000 0.976 25 S CA -0.350 57.706 58.200 -0.240 0.000 0.908 25 S CB 0.280 63.371 63.200 -0.182 0.000 0.781 25 S HN 0.028 nan 8.310 nan 0.000 0.519 26 K N 0.846 120.822 120.400 -0.707 0.000 2.098 26 K HA 0.484 4.804 4.320 -0.000 0.000 0.258 26 K C -0.857 174.977 176.600 -1.276 0.000 0.973 26 K CA -0.671 54.841 56.287 -1.291 0.000 0.898 26 K CB 0.325 31.737 32.500 -1.813 0.000 1.057 26 K HN 0.432 nan 8.250 nan 0.000 0.447 27 W N 1.479 122.127 121.300 -1.087 0.000 5.721 27 W HA -0.158 4.502 4.660 -0.000 0.000 0.406 27 W C -1.437 174.229 176.519 -1.422 0.000 1.576 27 W CA -0.382 56.059 57.345 -1.507 0.000 0.977 27 W CB -1.481 27.447 29.460 -0.887 0.000 2.771 27 W HN 0.553 nan 8.180 nan 0.000 1.435 28 P HA -0.187 nan 4.420 nan 0.000 0.225 28 P C 1.163 178.115 177.300 -0.580 0.000 1.148 28 P CA 2.282 64.846 63.100 -0.894 0.000 0.779 28 P CB -0.193 30.899 31.700 -1.013 0.000 0.780 29 W N -0.531 120.642 121.300 -0.212 0.000 3.197 29 W HA 0.390 5.050 4.660 -0.000 0.000 0.274 29 W C 0.567 177.065 176.519 -0.034 0.000 1.297 29 W CA -0.677 56.611 57.345 -0.095 0.000 1.662 29 W CB -1.521 27.910 29.460 -0.048 0.000 1.106 29 W HN -0.170 nan 8.180 nan 0.000 0.663 30 Q N 3.096 122.865 119.800 -0.051 0.000 2.289 30 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 30 Q C -0.220 175.876 176.000 0.160 0.000 1.029 30 Q CA -0.061 55.777 55.803 0.057 0.000 0.896 30 Q CB 0.943 29.587 28.738 -0.158 0.000 1.182 30 Q HN 0.286 nan 8.270 nan 0.000 0.385 31 V N 0.870 120.919 119.914 0.224 0.000 3.074 31 V HA 0.886 5.006 4.120 -0.000 0.000 0.314 31 V C -0.786 175.509 176.094 0.335 0.000 1.117 31 V CA -0.638 61.806 62.300 0.239 0.000 1.014 31 V CB 2.169 34.071 31.823 0.131 0.000 1.057 31 V HN 0.711 nan 8.190 nan 0.000 0.438 32 S N 2.583 118.394 115.700 0.185 0.000 2.519 32 S HA 0.704 5.174 4.470 -0.000 0.000 0.309 32 S C -0.786 173.774 174.600 -0.066 0.000 1.100 32 S CA -0.749 57.517 58.200 0.110 0.000 1.059 32 S CB 0.756 63.826 63.200 -0.217 0.000 1.008 32 S HN 0.822 nan 8.310 nan 0.000 0.478 33 L N 5.409 126.475 121.223 -0.263 0.000 2.276 33 L HA 0.606 4.946 4.340 -0.000 0.000 0.286 33 L C 0.344 177.037 176.870 -0.295 0.000 1.061 33 L CA -0.825 53.796 54.840 -0.366 0.000 0.807 33 L CB 0.692 42.314 42.059 -0.728 0.000 1.177 33 L HN 0.500 nan 8.230 nan 0.000 0.429 34 R N 2.612 123.209 120.500 0.162 0.000 2.589 34 R HA 0.578 4.918 4.340 -0.000 0.000 0.293 34 R C -0.880 175.844 176.300 0.708 0.000 0.963 34 R CA -0.807 55.558 56.100 0.441 0.000 0.905 34 R CB 2.547 33.088 30.300 0.401 0.000 1.144 34 R HN 0.355 nan 8.270 nan 0.000 0.459 35 V N 2.644 122.873 119.914 0.526 0.000 2.513 35 V HA 0.209 4.329 4.120 -0.000 0.000 0.299 35 V C -0.558 175.459 176.094 -0.129 0.000 1.035 35 V CA -0.844 61.546 62.300 0.149 0.000 0.889 35 V CB 1.341 33.001 31.823 -0.273 0.000 0.988 35 V HN 0.807 nan 8.190 nan 0.000 0.440 36 H N 6.829 125.567 119.070 -0.554 0.000 3.026 36 H HA 0.269 4.825 4.556 -0.000 0.000 0.289 36 H C -0.055 174.868 175.328 -0.674 0.000 1.022 36 H CA 0.320 55.659 56.048 -1.183 0.000 1.477 36 H CB -0.126 28.944 29.762 -1.153 0.000 1.510 36 H HN 0.724 nan 8.280 nan 0.000 0.535 37 Y N 1.899 122.008 120.300 -0.318 0.000 2.952 37 Y HA -0.197 4.353 4.550 -0.000 0.000 0.352 37 Y C -0.287 175.469 175.900 -0.241 0.000 1.275 37 Y CA -0.822 57.137 58.100 -0.236 0.000 1.455 37 Y CB 0.010 38.370 38.460 -0.166 0.000 1.319 37 Y HN 0.618 nan 8.280 nan 0.000 0.668 38 W N 3.727 125.039 121.300 0.021 0.000 2.351 38 W HA 0.274 4.934 4.660 -0.000 0.000 0.421 38 W C 0.340 176.903 176.519 0.074 0.000 1.000 38 W CA -0.407 56.948 57.345 0.018 0.000 1.610 38 W CB 0.019 29.556 29.460 0.128 0.000 1.700 38 W HN 0.486 nan 8.180 nan 0.000 0.351 39 M N 2.756 122.278 119.600 -0.129 0.000 2.242 39 M HA 0.164 4.644 4.480 -0.000 0.000 0.344 39 M C 0.322 176.812 176.300 0.316 0.000 1.140 39 M CA -0.451 54.853 55.300 0.006 0.000 1.160 39 M CB 0.624 32.936 32.600 -0.480 0.000 1.491 39 M HN 0.414 nan 8.290 nan 0.000 0.459 40 H N 3.882 123.127 119.070 0.291 0.000 2.683 40 H HA 0.249 4.805 4.556 -0.000 0.000 0.339 40 H C -0.442 174.995 175.328 0.181 0.000 1.081 40 H CA 0.348 56.454 56.048 0.095 0.000 1.432 40 H CB 0.448 30.137 29.762 -0.121 0.000 1.462 40 H HN 0.609 nan 8.280 nan 0.000 0.557 41 F N 0.676 120.285 119.950 -0.569 0.000 2.925 41 F HA 0.442 4.969 4.527 -0.000 0.000 0.359 41 F C -0.746 174.831 175.800 -0.371 0.000 1.038 41 F CA -0.736 57.070 58.000 -0.323 0.000 1.130 41 F CB -0.041 38.874 39.000 -0.141 0.000 1.093 41 F HN 0.498 nan 8.300 nan 0.000 0.561 42 c N 0.510 118.368 118.600 -1.238 0.000 3.312 42 c HA 0.744 5.314 4.570 -0.000 0.000 0.332 42 c C 0.653 174.480 174.090 -0.438 0.000 1.340 42 c CA -0.531 55.396 56.329 -0.670 0.000 1.265 42 c CB 1.146 43.291 42.510 -0.609 0.000 1.563 42 c HN 0.720 nan 8.230 nan 0.000 0.471 43 G N -0.096 108.646 108.800 -0.097 0.000 2.557 43 G HA2 0.828 4.788 3.960 -0.000 0.000 0.302 43 G HA3 0.828 4.788 3.960 -0.000 0.000 0.302 43 G C -0.189 174.702 174.900 -0.015 0.000 1.311 43 G CA 0.209 45.350 45.100 0.068 0.000 1.030 43 G HN 1.571 nan 8.290 nan 0.000 0.509 44 G N -1.775 107.058 108.800 0.055 0.000 2.451 44 G HA2 0.623 4.583 3.960 -0.000 0.000 0.292 44 G HA3 0.623 4.583 3.960 -0.000 0.000 0.292 44 G C -0.950 174.015 174.900 0.109 0.000 1.427 44 G CA 0.368 45.498 45.100 0.049 0.000 0.792 44 G HN 1.579 nan 8.290 nan 0.000 0.498 45 S N -1.186 114.585 115.700 0.118 0.000 2.549 45 S HA 0.697 5.166 4.470 -0.000 0.000 0.280 45 S C -1.228 173.476 174.600 0.174 0.000 1.109 45 S CA -0.740 57.565 58.200 0.175 0.000 0.905 45 S CB 2.032 65.301 63.200 0.114 0.000 1.081 45 S HN 1.286 nan 8.310 nan 0.000 0.477 46 L N 3.170 124.527 121.223 0.223 0.000 2.278 46 L HA 0.528 4.868 4.340 -0.000 0.000 0.287 46 L C 0.583 177.582 176.870 0.216 0.000 1.072 46 L CA -0.330 54.637 54.840 0.211 0.000 0.819 46 L CB 0.353 42.531 42.059 0.197 0.000 1.176 46 L HN 0.863 nan 8.230 nan 0.000 0.435 47 I N 1.356 122.060 120.570 0.224 0.000 4.070 47 I HA 0.325 4.495 4.170 -0.000 0.000 0.328 47 I C 0.155 176.445 176.117 0.288 0.000 1.298 47 I CA -0.053 61.370 61.300 0.205 0.000 1.173 47 I CB 0.059 38.155 38.000 0.159 0.000 1.051 47 I HN 0.559 nan 8.210 nan 0.000 0.409 48 H N 1.071 120.276 119.070 0.225 0.000 3.079 48 H HA 0.296 4.852 4.556 -0.000 0.000 0.356 48 H C -2.709 172.760 175.328 0.233 0.000 1.221 48 H CA -1.130 55.065 56.048 0.244 0.000 1.185 48 H CB 2.343 32.298 29.762 0.321 0.000 1.882 48 H HN -0.312 nan 8.280 nan 0.000 0.543 49 P HA -0.138 nan 4.420 nan 0.000 0.219 49 P C 0.708 178.116 177.300 0.181 0.000 1.144 49 P CA 1.522 64.630 63.100 0.013 0.000 0.806 49 P CB 0.263 31.875 31.700 -0.145 0.000 0.771 50 Q N -3.303 116.797 119.800 0.500 0.000 2.149 50 Q HA 0.133 4.473 4.340 -0.000 0.000 0.221 50 Q C -0.880 174.942 176.000 -0.297 0.000 0.807 50 Q CA -0.224 55.628 55.803 0.082 0.000 1.000 50 Q CB 0.437 29.186 28.738 0.018 0.000 1.157 50 Q HN 0.125 nan 8.270 nan 0.000 0.487 51 W N -0.512 120.903 121.300 0.191 0.000 3.032 51 W HA 0.600 5.260 4.660 -0.000 0.000 0.335 51 W C -1.047 175.527 176.519 0.092 0.000 1.154 51 W CA -0.704 56.696 57.345 0.091 0.000 1.204 51 W CB 1.483 30.966 29.460 0.037 0.000 1.416 51 W HN -0.359 nan 8.180 nan 0.000 0.521 52 V N 3.639 123.732 119.914 0.300 0.000 2.656 52 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 52 V C -1.071 175.137 176.094 0.189 0.000 1.051 52 V CA -1.057 61.361 62.300 0.197 0.000 0.893 52 V CB 1.705 33.595 31.823 0.112 0.000 0.999 52 V HN 0.385 nan 8.190 nan 0.000 0.426 53 L N 4.402 125.713 121.223 0.147 0.000 2.307 53 L HA 0.888 5.228 4.340 -0.000 0.000 0.284 53 L C -0.071 176.839 176.870 0.067 0.000 1.023 53 L CA 0.992 55.902 54.840 0.117 0.000 0.810 53 L CB 1.713 43.834 42.059 0.102 0.000 1.231 53 L HN 0.862 nan 8.230 nan 0.000 0.423 54 T N 2.986 117.562 114.554 0.036 0.000 2.647 54 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 54 T C -1.318 173.327 174.700 -0.093 0.000 1.126 54 T CA -0.060 62.021 62.100 -0.032 0.000 1.040 54 T CB 1.112 69.945 68.868 -0.057 0.000 1.472 54 T HN 0.889 nan 8.240 nan 0.000 0.500 55 A N 0.567 123.275 122.820 -0.187 0.000 2.309 55 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 55 A C 1.461 178.797 177.584 -0.414 0.000 1.165 55 A CA 0.241 52.097 52.037 -0.302 0.000 0.821 55 A CB 0.350 19.122 19.000 -0.380 0.000 1.102 55 A HN 1.189 nan 8.150 nan 0.000 0.500 56 A N 1.350 123.831 122.820 -0.564 0.000 1.933 56 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 56 A C 1.801 178.987 177.584 -0.663 0.000 1.175 56 A CA 1.829 53.436 52.037 -0.717 0.000 0.628 56 A CB -1.054 17.208 19.000 -1.230 0.000 0.814 56 A HN 1.111 nan 8.150 nan 0.000 0.444 57 H N -1.849 116.815 119.070 -0.676 0.000 2.545 57 H HA -0.073 4.482 4.556 -0.000 0.000 0.282 57 H C 1.753 177.085 175.328 0.006 0.000 1.020 57 H CA 1.313 57.301 56.048 -0.100 0.000 1.243 57 H CB -0.647 29.160 29.762 0.076 0.000 1.377 57 H HN 0.427 nan 8.280 nan 0.000 0.581 58 c N 1.369 119.718 118.600 -0.417 0.000 2.464 58 c HA 0.119 4.689 4.570 -0.000 0.000 0.278 58 c C 1.441 175.599 174.090 0.113 0.000 1.375 58 c CA 0.374 56.630 56.329 -0.122 0.000 1.761 58 c CB -0.423 41.977 42.510 -0.184 0.000 1.944 58 c HN 0.535 nan 8.230 nan 0.000 0.509 59 V N -1.942 117.992 119.914 0.033 0.000 3.074 59 V HA 0.496 4.616 4.120 -0.000 0.000 0.314 59 V C -0.551 175.578 176.094 0.058 0.000 1.117 59 V CA -0.981 61.357 62.300 0.063 0.000 1.014 59 V CB 0.852 32.720 31.823 0.074 0.000 1.057 59 V HN 0.084 nan 8.190 nan 0.000 0.438 60 D N 0.796 121.194 120.400 -0.004 0.000 2.923 60 D HA -0.106 4.534 4.640 -0.000 0.000 0.220 60 D C 0.853 177.167 176.300 0.022 0.000 1.099 60 D CA 0.463 54.466 54.000 0.005 0.000 0.807 60 D CB 0.635 41.431 40.800 -0.006 0.000 1.155 60 D HN 0.537 nan 8.370 nan 0.000 0.524 61 L N 4.618 125.856 121.223 0.026 0.000 2.187 61 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 61 L C 2.558 179.462 176.870 0.058 0.000 1.100 61 L CA 1.847 56.710 54.840 0.038 0.000 0.765 61 L CB -0.862 41.209 42.059 0.020 0.000 0.904 61 L HN 0.626 nan 8.230 nan 0.000 0.437 62 A N -0.596 122.251 122.820 0.045 0.000 2.019 62 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 62 A C 2.202 179.870 177.584 0.141 0.000 1.164 62 A CA 1.413 53.486 52.037 0.061 0.000 0.644 62 A CB -0.615 18.392 19.000 0.012 0.000 0.805 62 A HN 0.339 nan 8.150 nan 0.000 0.449 63 A N -1.491 121.398 122.820 0.116 0.000 2.370 63 A HA 0.532 4.852 4.320 -0.000 0.000 0.238 63 A C 0.250 178.038 177.584 0.341 0.000 1.289 63 A CA -0.050 52.079 52.037 0.153 0.000 0.885 63 A CB -0.401 18.607 19.000 0.015 0.000 0.961 63 A HN 0.572 nan 8.150 nan 0.000 0.499 64 L N -0.135 121.301 121.223 0.355 0.000 2.386 64 L HA 0.731 5.071 4.340 -0.000 0.000 0.271 64 L C -0.814 176.178 176.870 0.204 0.000 0.993 64 L CA -0.402 54.641 54.840 0.337 0.000 0.819 64 L CB 1.544 43.720 42.059 0.195 0.000 1.294 64 L HN 0.153 nan 8.230 nan 0.000 0.414 65 R N 3.371 123.958 120.500 0.145 0.000 2.707 65 R HA 0.699 5.039 4.340 -0.000 0.000 0.272 65 R C -1.709 174.562 176.300 -0.047 0.000 1.011 65 R CA -0.813 55.209 56.100 -0.130 0.000 0.893 65 R CB 2.266 32.204 30.300 -0.604 0.000 1.233 65 R HN 0.469 nan 8.270 nan 0.000 0.464 66 V N 1.948 121.809 119.914 -0.088 0.000 2.581 66 V HA 0.327 4.446 4.120 -0.000 0.000 0.303 66 V C -0.381 175.667 176.094 -0.077 0.000 1.041 66 V CA -0.724 61.542 62.300 -0.057 0.000 0.907 66 V CB 1.887 33.690 31.823 -0.034 0.000 0.994 66 V HN 0.580 nan 8.190 nan 0.000 0.442 67 Q N 3.462 123.226 119.800 -0.061 0.000 2.325 67 Q HA 0.582 4.922 4.340 -0.000 0.000 0.270 67 Q C -1.086 174.904 176.000 -0.018 0.000 1.020 67 Q CA -0.256 55.506 55.803 -0.068 0.000 0.785 67 Q CB 1.464 30.127 28.738 -0.125 0.000 1.259 67 Q HN 0.675 nan 8.270 nan 0.000 0.452 68 L N 2.009 123.234 121.223 0.004 0.000 2.475 68 L HA 0.409 4.749 4.340 -0.000 0.000 0.250 68 L C 0.876 177.790 176.870 0.074 0.000 1.224 68 L CA -0.932 53.935 54.840 0.044 0.000 0.821 68 L CB 0.261 42.343 42.059 0.038 0.000 1.141 68 L HN 0.606 nan 8.230 nan 0.000 0.494 69 R N 1.942 122.489 120.500 0.077 0.000 2.560 69 R HA -0.111 4.229 4.340 -0.000 0.000 0.296 69 R C -0.648 175.740 176.300 0.147 0.000 0.873 69 R CA 0.976 57.130 56.100 0.089 0.000 1.140 69 R CB -0.328 29.901 30.300 -0.118 0.000 0.875 69 R HN 0.559 nan 8.270 nan 0.000 0.419 70 E N 2.773 123.127 120.200 0.257 0.000 2.260 70 E HA -0.002 4.348 4.350 -0.000 0.000 0.266 70 E C 0.018 176.797 176.600 0.298 0.000 0.887 70 E CA -0.424 56.102 56.400 0.209 0.000 0.777 70 E CB 1.757 31.475 29.700 0.030 0.000 1.205 70 E HN 0.418 nan 8.360 nan 0.000 0.414 71 Q N 1.688 121.597 119.800 0.181 0.000 2.096 71 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 71 Q C -0.394 175.528 176.000 -0.130 0.000 0.982 71 Q CA 1.885 57.700 55.803 0.021 0.000 0.850 71 Q CB 0.094 28.821 28.738 -0.019 0.000 0.901 71 Q HN 0.479 nan 8.270 nan 0.000 0.422 72 H N -1.018 118.188 119.070 0.228 0.000 2.658 72 H HA 0.372 4.928 4.556 -0.000 0.000 0.337 72 H C -1.023 174.454 175.328 0.248 0.000 1.009 72 H CA -0.710 55.489 56.048 0.251 0.000 1.231 72 H CB 1.116 30.919 29.762 0.068 0.000 1.508 72 H HN 0.068 nan 8.280 nan 0.000 0.517 73 L N 4.131 125.441 121.223 0.146 0.000 2.578 73 L HA -0.195 4.145 4.340 -0.000 0.000 0.279 73 L C 0.251 177.092 176.870 -0.049 0.000 1.227 73 L CA 0.703 55.304 54.840 -0.399 0.000 0.900 73 L CB -0.042 41.434 42.059 -0.971 0.000 1.144 73 L HN 0.952 nan 8.230 nan 0.000 0.496 74 Y N 0.198 120.474 120.300 -0.040 0.000 4.543 74 Y HA -0.367 4.183 4.550 -0.000 0.000 0.303 74 Y C 0.456 176.269 175.900 -0.146 0.000 1.054 74 Y CA 0.720 58.763 58.100 -0.095 0.000 1.902 74 Y CB -2.298 36.055 38.460 -0.179 0.000 1.052 74 Y HN 0.434 nan 8.280 nan 0.000 0.448 80 D N 2.098 122.530 120.400 0.054 0.000 2.525 80 D HA 0.009 4.649 4.640 -0.000 0.000 0.235 80 D C 0.369 176.669 176.300 0.000 0.000 1.137 80 D CA 1.009 55.020 54.000 0.018 0.000 0.868 80 D CB 0.542 41.368 40.800 0.044 0.000 1.180 80 D HN 0.057 nan 8.370 nan 0.000 0.465 81 Q N 1.714 121.497 119.800 -0.029 0.000 3.761 81 Q HA 0.208 4.548 4.340 -0.000 0.000 0.206 81 Q C -0.610 175.340 176.000 -0.082 0.000 0.900 81 Q CA -0.347 55.431 55.803 -0.042 0.000 0.737 81 Q CB 0.757 29.484 28.738 -0.018 0.000 1.454 81 Q HN 0.321 nan 8.270 nan 0.000 0.448 82 L N 2.110 123.248 121.223 -0.142 0.000 2.490 82 L HA 0.225 4.565 4.340 -0.000 0.000 0.274 82 L C -0.063 176.687 176.870 -0.199 0.000 1.201 82 L CA 0.345 55.050 54.840 -0.225 0.000 0.869 82 L CB 0.146 41.941 42.059 -0.439 0.000 1.123 82 L HN 0.359 nan 8.230 nan 0.000 0.484 83 L N 5.366 126.483 121.223 -0.176 0.000 2.313 83 L HA 0.493 4.833 4.340 -0.000 0.000 0.283 83 L C -2.105 174.673 176.870 -0.153 0.000 1.013 83 L CA -2.023 52.736 54.840 -0.136 0.000 0.816 83 L CB 1.825 43.832 42.059 -0.088 0.000 1.236 83 L HN 0.390 nan 8.230 nan 0.000 0.419 84 P HA 0.152 nan 4.420 nan 0.000 0.274 84 P C -0.824 176.421 177.300 -0.091 0.000 1.237 84 P CA -0.304 62.724 63.100 -0.119 0.000 0.793 84 P CB 1.723 33.364 31.700 -0.097 0.000 0.977 85 V N 1.555 121.428 119.914 -0.067 0.000 2.459 85 V HA 0.172 4.292 4.120 -0.000 0.000 0.295 85 V C 1.552 177.606 176.094 -0.067 0.000 1.029 85 V CA 0.079 62.337 62.300 -0.069 0.000 0.874 85 V CB 1.261 33.065 31.823 -0.032 0.000 0.985 85 V HN 0.749 nan 8.190 nan 0.000 0.438 86 S N 4.099 119.737 115.700 -0.103 0.000 2.483 86 S HA 0.313 4.783 4.470 -0.000 0.000 0.221 86 S C 0.679 175.238 174.600 -0.069 0.000 1.030 86 S CA -0.192 57.957 58.200 -0.085 0.000 0.925 86 S CB 0.301 63.437 63.200 -0.108 0.000 0.795 86 S HN 0.682 nan 8.310 nan 0.000 0.511 87 R N -0.054 120.389 120.500 -0.094 0.000 2.651 87 R HA 0.608 4.948 4.340 -0.000 0.000 0.278 87 R C -1.731 174.557 176.300 -0.020 0.000 1.010 87 R CA -0.492 55.580 56.100 -0.047 0.000 0.896 87 R CB 1.904 32.181 30.300 -0.038 0.000 1.211 87 R HN 0.205 nan 8.270 nan 0.000 0.456 88 I N 4.238 124.819 120.570 0.019 0.000 2.420 88 I HA 0.377 4.547 4.170 -0.000 0.000 0.282 88 I C -0.512 175.635 176.117 0.051 0.000 1.019 88 I CA -0.472 60.853 61.300 0.042 0.000 1.130 88 I CB 1.466 39.495 38.000 0.048 0.000 1.262 88 I HN 0.403 nan 8.210 nan 0.000 0.454 89 I N 7.081 127.681 120.570 0.050 0.000 2.354 89 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 89 I C -0.348 175.887 176.117 0.197 0.000 1.007 89 I CA -0.743 60.569 61.300 0.021 0.000 1.167 89 I CB 1.536 39.344 38.000 -0.319 0.000 1.320 89 I HN 0.171 nan 8.210 nan 0.000 0.458 90 V N 5.131 125.162 119.914 0.196 0.000 2.472 90 V HA 0.174 4.294 4.120 -0.000 0.000 0.290 90 V C 0.142 176.309 176.094 0.122 0.000 1.037 90 V CA -0.773 61.618 62.300 0.151 0.000 0.908 90 V CB 1.416 33.306 31.823 0.111 0.000 0.985 90 V HN 0.630 nan 8.190 nan 0.000 0.454 91 H N 8.090 126.959 119.070 -0.335 0.000 3.157 91 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 91 H C -1.253 173.981 175.328 -0.158 0.000 0.961 91 H CA -0.624 55.014 56.048 -0.682 0.000 1.428 91 H CB 1.047 30.152 29.762 -1.095 0.000 1.459 91 H HN 0.427 nan 8.280 nan 0.000 0.566 92 P HA -0.196 nan 4.420 nan 0.000 0.223 92 P C 0.506 177.893 177.300 0.146 0.000 1.144 92 P CA 1.197 64.320 63.100 0.039 0.000 0.783 92 P CB 0.416 32.126 31.700 0.016 0.000 0.771 93 Q N -1.541 118.456 119.800 0.328 0.000 2.360 93 Q HA 0.083 4.423 4.340 -0.000 0.000 0.202 93 Q C 0.384 176.510 176.000 0.211 0.000 0.915 93 Q CA -0.196 55.770 55.803 0.271 0.000 0.943 93 Q CB -0.090 28.832 28.738 0.305 0.000 1.064 93 Q HN 0.289 nan 8.270 nan 0.000 0.511 94 F N -0.146 119.841 119.950 0.062 0.000 2.384 94 F HA 0.136 4.663 4.527 -0.000 0.000 0.338 94 F C 0.379 176.236 175.800 0.096 0.000 1.103 94 F CA -0.214 57.793 58.000 0.011 0.000 1.157 94 F CB 0.593 39.556 39.000 -0.062 0.000 1.167 94 F HN -0.097 nan 8.300 nan 0.000 0.529 95 Y N 1.850 121.378 120.300 -1.287 0.000 2.689 95 Y HA 0.176 4.726 4.550 -0.000 0.000 0.265 95 Y C -0.150 174.917 175.900 -1.388 0.000 1.175 95 Y CA 0.878 58.288 58.100 -1.149 0.000 1.120 95 Y CB 0.275 38.441 38.460 -0.489 0.000 1.356 95 Y HN 0.636 nan 8.280 nan 0.000 0.505 96 T N -1.706 112.282 114.554 -0.943 0.000 2.916 96 T HA 0.625 4.975 4.350 -0.000 0.000 0.305 96 T C 0.729 175.411 174.700 -0.032 0.000 1.119 96 T CA -0.260 61.578 62.100 -0.437 0.000 1.008 96 T CB 1.588 70.285 68.868 -0.284 0.000 1.129 96 T HN 0.255 nan 8.240 nan 0.000 0.480 97 A N 1.315 124.172 122.820 0.061 0.000 1.978 97 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 97 A C 2.103 179.325 177.584 -0.603 0.000 1.170 97 A CA 1.768 53.741 52.037 -0.106 0.000 0.636 97 A CB -0.909 17.984 19.000 -0.179 0.000 0.810 97 A HN 0.814 nan 8.150 nan 0.000 0.448 98 Q N -0.222 119.077 119.800 -0.836 0.000 2.123 98 Q HA 0.051 4.391 4.340 -0.000 0.000 0.199 98 Q C 1.881 177.640 176.000 -0.402 0.000 0.966 98 Q CA 1.341 56.544 55.803 -1.001 0.000 0.845 98 Q CB -0.360 27.872 28.738 -0.843 0.000 0.907 98 Q HN 0.762 nan 8.270 nan 0.000 0.439 99 I N -0.939 119.482 120.570 -0.248 0.000 2.353 99 I HA -0.001 4.169 4.170 -0.000 0.000 0.248 99 I C 1.097 177.182 176.117 -0.053 0.000 1.119 99 I CA 0.899 62.128 61.300 -0.118 0.000 1.417 99 I CB -0.210 37.736 38.000 -0.089 0.000 1.078 99 I HN 0.301 nan 8.210 nan 0.000 0.421 100 G N -0.743 108.050 108.800 -0.012 0.000 2.331 100 G HA2 0.251 4.211 3.960 -0.000 0.000 0.402 100 G HA3 0.251 4.211 3.960 -0.000 0.000 0.402 100 G C 0.100 175.044 174.900 0.072 0.000 1.275 100 G CA -0.375 44.745 45.100 0.033 0.000 1.003 100 G HN 0.792 nan 8.290 nan 0.000 0.500 101 A N -1.110 121.675 122.820 -0.058 0.000 2.822 101 A HA -0.080 4.240 4.320 -0.000 0.000 0.287 101 A C 0.607 177.960 177.584 -0.385 0.000 1.479 101 A CA 1.950 53.743 52.037 -0.406 0.000 0.779 101 A CB -1.588 17.217 19.000 -0.324 0.000 1.022 101 A HN 2.140 nan 8.150 nan 0.000 0.532 102 D N 0.104 120.337 120.400 -0.278 0.000 2.608 102 D HA 0.502 5.142 4.640 -0.000 0.000 0.224 102 D C -0.167 175.871 176.300 -0.437 0.000 1.123 102 D CA 0.611 54.370 54.000 -0.401 0.000 1.030 102 D CB -0.413 40.334 40.800 -0.087 0.000 1.093 102 D HN 0.682 nan 8.370 nan 0.000 0.497 103 I N 0.739 120.971 120.570 -0.563 0.000 2.775 103 I HA 0.649 4.819 4.170 -0.000 0.000 0.295 103 I C -1.788 174.150 176.117 -0.299 0.000 1.287 103 I CA -0.552 60.509 61.300 -0.398 0.000 1.029 103 I CB 1.730 39.453 38.000 -0.462 0.000 1.282 103 I HN 0.225 nan 8.210 nan 0.000 0.426 104 A N 6.751 129.541 122.820 -0.051 0.000 2.609 104 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 104 A C -2.193 175.530 177.584 0.231 0.000 1.096 104 A CA -0.570 51.549 52.037 0.136 0.000 0.684 104 A CB 1.818 20.819 19.000 0.001 0.000 1.282 104 A HN 0.606 nan 8.150 nan 0.000 0.412 105 L N 0.732 122.106 121.223 0.252 0.000 2.365 105 L HA 0.582 4.922 4.340 -0.000 0.000 0.273 105 L C -1.147 175.851 176.870 0.214 0.000 1.000 105 L CA -0.438 54.532 54.840 0.216 0.000 0.819 105 L CB 1.843 43.960 42.059 0.096 0.000 1.284 105 L HN 0.595 nan 8.230 nan 0.000 0.418 106 L N 3.009 124.362 121.223 0.216 0.000 2.319 106 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 106 L C -0.219 176.609 176.870 -0.069 0.000 1.005 106 L CA -0.387 54.500 54.840 0.078 0.000 0.828 106 L CB 1.867 43.953 42.059 0.045 0.000 1.227 106 L HN 0.593 nan 8.230 nan 0.000 0.415 107 E N 4.272 124.261 120.200 -0.351 0.000 2.167 107 E HA 0.440 4.790 4.350 -0.000 0.000 0.284 107 E C -0.831 175.482 176.600 -0.479 0.000 1.016 107 E CA -0.595 55.254 56.400 -0.919 0.000 0.817 107 E CB 1.035 29.966 29.700 -1.281 0.000 1.080 107 E HN 0.479 nan 8.360 nan 0.000 0.397 108 L N 3.845 124.815 121.223 -0.422 0.000 2.466 108 L HA 0.153 4.492 4.340 -0.000 0.000 0.257 108 L C 1.389 178.128 176.870 -0.219 0.000 1.189 108 L CA -0.182 54.518 54.840 -0.233 0.000 0.813 108 L CB 0.594 42.558 42.059 -0.159 0.000 1.118 108 L HN 0.745 nan 8.230 nan 0.000 0.471 109 E N -0.023 120.092 120.200 -0.141 0.000 2.208 109 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 109 E C -0.214 176.333 176.600 -0.088 0.000 0.988 109 E CA 0.718 57.053 56.400 -0.109 0.000 0.828 109 E CB 0.335 29.988 29.700 -0.079 0.000 0.763 109 E HN 0.463 nan 8.360 nan 0.000 0.478 110 E N 0.023 120.176 120.200 -0.080 0.000 2.369 110 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 110 E C -2.628 173.948 176.600 -0.041 0.000 0.909 110 E CA -2.410 53.960 56.400 -0.049 0.000 0.775 110 E CB 1.473 31.153 29.700 -0.034 0.000 1.270 110 E HN -0.142 nan 8.360 nan 0.000 0.445 111 P HA 0.149 nan 4.420 nan 0.000 0.278 111 P C -0.358 176.948 177.300 0.010 0.000 1.238 111 P CA -0.550 62.560 63.100 0.017 0.000 0.794 111 P CB 0.786 32.510 31.700 0.040 0.000 0.955 112 V N -0.150 119.776 119.914 0.020 0.000 2.837 112 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 112 V C -0.295 175.814 176.094 0.025 0.000 1.059 112 V CA -0.809 61.503 62.300 0.021 0.000 1.004 112 V CB 1.225 33.066 31.823 0.030 0.000 1.045 112 V HN 0.193 nan 8.190 nan 0.000 0.465 113 K N 3.471 123.888 120.400 0.028 0.000 2.248 113 K HA 0.469 4.789 4.320 -0.000 0.000 0.281 113 K C -0.226 176.403 176.600 0.050 0.000 1.054 113 K CA -0.230 56.076 56.287 0.031 0.000 0.903 113 K CB 1.362 33.877 32.500 0.026 0.000 1.077 113 K HN 0.974 nan 8.250 nan 0.000 0.474 114 V N -0.099 119.850 119.914 0.057 0.000 2.644 114 V HA 0.698 4.818 4.120 -0.000 0.000 0.295 114 V C 0.292 176.441 176.094 0.092 0.000 1.053 114 V CA -0.456 61.900 62.300 0.093 0.000 0.987 114 V CB 1.383 33.274 31.823 0.114 0.000 1.006 114 V HN 0.878 nan 8.190 nan 0.000 0.472 115 S N 1.564 117.343 115.700 0.132 0.000 2.776 115 S HA 0.466 4.936 4.470 -0.000 0.000 0.292 115 S C 0.903 175.620 174.600 0.196 0.000 1.187 115 S CA 0.013 58.285 58.200 0.120 0.000 0.834 115 S CB 0.988 64.252 63.200 0.106 0.000 1.199 115 S HN 1.856 nan 8.310 nan 0.000 0.514 116 S N -0.470 115.323 115.700 0.154 0.000 2.481 116 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 116 S C 1.390 176.106 174.600 0.192 0.000 0.996 116 S CA 1.507 59.818 58.200 0.186 0.000 0.942 116 S CB -0.798 62.457 63.200 0.091 0.000 0.768 116 S HN 0.876 nan 8.310 nan 0.000 0.520 117 H N 1.402 120.500 119.070 0.046 0.000 2.520 117 H HA 0.360 4.916 4.556 -0.000 0.000 0.279 117 H C 0.348 175.622 175.328 -0.090 0.000 0.990 117 H CA 1.146 57.168 56.048 -0.043 0.000 1.288 117 H CB 0.648 30.387 29.762 -0.037 0.000 1.446 117 H HN 0.362 nan 8.280 nan 0.000 0.538 118 V N 0.874 120.774 119.914 -0.024 0.000 2.498 118 V HA 0.419 4.539 4.120 -0.000 0.000 0.283 118 V C -0.900 175.224 176.094 0.050 0.000 1.015 118 V CA -0.684 61.561 62.300 -0.092 0.000 0.867 118 V CB 1.039 32.863 31.823 0.002 0.000 1.025 118 V HN 0.503 nan 8.190 nan 0.000 0.441 119 H N 1.698 120.793 119.070 0.043 0.000 2.959 119 H HA 0.722 5.278 4.556 -0.000 0.000 0.296 119 H C -0.212 175.244 175.328 0.213 0.000 1.421 119 H CA -0.065 56.049 56.048 0.110 0.000 1.206 119 H CB 1.581 31.406 29.762 0.104 0.000 1.891 119 H HN 0.652 nan 8.280 nan 0.000 0.573 120 T N -1.004 113.790 114.554 0.400 0.000 2.868 120 T HA 0.370 4.720 4.350 -0.000 0.000 0.292 120 T C 0.240 175.189 174.700 0.415 0.000 1.028 120 T CA -0.678 61.626 62.100 0.340 0.000 1.059 120 T CB 1.364 70.372 68.868 0.234 0.000 0.991 120 T HN 0.400 nan 8.240 nan 0.000 0.531 121 V N 1.531 121.558 119.914 0.188 0.000 2.617 121 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 121 V C 0.225 176.274 176.094 -0.075 0.000 1.048 121 V CA -0.518 61.661 62.300 -0.202 0.000 0.964 121 V CB 1.659 32.944 31.823 -0.897 0.000 1.004 121 V HN 1.194 nan 8.190 nan 0.000 0.466 122 T N 7.762 122.276 114.554 -0.067 0.000 2.794 122 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 122 T C -0.001 174.710 174.700 0.018 0.000 0.949 122 T CA -0.138 61.979 62.100 0.029 0.000 1.101 122 T CB 0.471 69.385 68.868 0.076 0.000 0.905 122 T HN 0.495 nan 8.240 nan 0.000 0.516 123 L N 5.672 126.933 121.223 0.062 0.000 2.436 123 L HA 0.364 4.704 4.340 -0.000 0.000 0.265 123 L C -1.591 175.351 176.870 0.120 0.000 1.168 123 L CA -1.949 52.941 54.840 0.083 0.000 0.815 123 L CB 0.379 42.497 42.059 0.099 0.000 1.109 123 L HN 0.396 nan 8.230 nan 0.000 0.462 124 P HA 0.285 nan 4.420 nan 0.000 0.284 124 P C -2.691 174.683 177.300 0.123 0.000 1.258 124 P CA -1.798 61.412 63.100 0.184 0.000 0.824 124 P CB 0.700 32.622 31.700 0.371 0.000 1.038 125 P HA 0.064 nan 4.420 nan 0.000 0.272 125 P C 0.640 177.957 177.300 0.028 0.000 1.223 125 P CA -0.154 62.971 63.100 0.040 0.000 0.784 125 P CB 0.500 32.199 31.700 -0.001 0.000 0.923 126 A N 2.336 125.177 122.820 0.036 0.000 2.186 126 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 126 A C 2.011 179.585 177.584 -0.017 0.000 1.159 126 A CA 1.599 53.649 52.037 0.022 0.000 0.680 126 A CB -1.163 17.848 19.000 0.018 0.000 0.787 126 A HN 0.579 nan 8.150 nan 0.000 0.467 127 S N -0.691 114.984 115.700 -0.041 0.000 2.478 127 S HA 0.061 4.531 4.470 -0.000 0.000 0.222 127 S C 0.755 175.281 174.600 -0.124 0.000 1.008 127 S CA 0.101 58.261 58.200 -0.068 0.000 0.928 127 S CB -0.032 63.130 63.200 -0.062 0.000 0.781 127 S HN 0.659 nan 8.310 nan 0.000 0.518 128 E N 2.419 122.504 120.200 -0.192 0.000 2.415 128 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 128 E C 1.029 177.368 176.600 -0.435 0.000 0.995 128 E CA 0.488 56.633 56.400 -0.425 0.000 0.915 128 E CB 0.677 29.969 29.700 -0.680 0.000 0.951 128 E HN 0.307 nan 8.360 nan 0.000 0.449 129 T N 1.208 115.504 114.554 -0.429 0.000 2.969 129 T HA 0.131 4.481 4.350 -0.000 0.000 0.250 129 T C 0.140 174.824 174.700 -0.027 0.000 1.021 129 T CA -0.029 61.974 62.100 -0.161 0.000 1.003 129 T CB -0.268 68.561 68.868 -0.064 0.000 1.040 129 T HN 0.457 nan 8.240 nan 0.000 0.492 130 F N 1.993 121.944 119.950 0.001 0.000 2.803 130 F HA -0.089 4.438 4.527 -0.000 0.000 0.323 130 F C -2.046 173.749 175.800 -0.008 0.000 1.033 130 F CA -0.668 57.329 58.000 -0.005 0.000 1.066 130 F CB -2.326 36.668 39.000 -0.010 0.000 1.283 130 F HN 0.221 nan 8.300 nan 0.000 0.816 131 P HA 0.091 nan 4.420 nan 0.000 0.270 131 P C -2.211 175.126 177.300 0.062 0.000 1.227 131 P CA -0.753 62.382 63.100 0.058 0.000 0.788 131 P CB 0.356 32.069 31.700 0.021 0.000 0.926 132 P HA 0.022 nan 4.420 nan 0.000 0.271 132 P C 1.038 178.352 177.300 0.023 0.000 1.238 132 P CA 1.160 64.277 63.100 0.029 0.000 0.794 132 P CB -0.238 31.477 31.700 0.025 0.000 0.959 133 G N -0.956 107.851 108.800 0.011 0.000 2.189 133 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 133 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 133 G C 0.208 175.118 174.900 0.017 0.000 0.975 133 G CA -0.195 44.910 45.100 0.009 0.000 0.644 133 G HN 0.398 nan 8.290 nan 0.000 0.537 134 M N 1.735 121.353 119.600 0.030 0.000 2.216 134 M HA 0.302 4.781 4.480 -0.000 0.000 0.356 134 M C -1.986 174.337 176.300 0.038 0.000 1.205 134 M CA -2.015 53.318 55.300 0.054 0.000 1.122 134 M CB 0.797 33.463 32.600 0.109 0.000 1.571 134 M HN 0.034 nan 8.290 nan 0.000 0.464 135 P HA 0.287 nan 4.420 nan 0.000 0.281 135 P C -1.226 176.158 177.300 0.139 0.000 1.286 135 P CA -0.275 62.867 63.100 0.070 0.000 0.772 135 P CB 0.325 32.107 31.700 0.136 0.000 0.862 136 c N 3.785 122.396 118.600 0.018 0.000 2.898 136 c HA 0.649 5.219 4.570 -0.000 0.000 0.304 136 c C -0.797 173.255 174.090 -0.063 0.000 1.237 136 c CA -0.394 56.001 56.329 0.110 0.000 1.529 136 c CB 1.275 43.754 42.510 -0.052 0.000 2.021 136 c HN 0.586 nan 8.230 nan 0.000 0.474 137 W N 0.565 121.896 121.300 0.052 0.000 2.844 137 W HA 0.733 5.393 4.660 -0.000 0.000 0.340 137 W C -0.533 175.809 176.519 -0.295 0.000 1.093 137 W CA -0.731 56.548 57.345 -0.109 0.000 1.212 137 W CB 1.279 30.658 29.460 -0.135 0.000 1.422 137 W HN 0.459 nan 8.180 nan 0.000 0.515 138 V N 2.965 122.826 119.914 -0.087 0.000 2.656 138 V HA 0.835 4.955 4.120 -0.000 0.000 0.307 138 V C -0.595 175.346 176.094 -0.256 0.000 1.051 138 V CA -0.479 61.732 62.300 -0.149 0.000 0.893 138 V CB 1.731 33.553 31.823 -0.001 0.000 0.999 138 V HN 0.615 nan 8.190 nan 0.000 0.426 139 T N 2.651 116.986 114.554 -0.365 0.000 2.907 139 T HA 1.000 5.350 4.350 -0.000 0.000 0.292 139 T C -0.151 174.329 174.700 -0.367 0.000 1.043 139 T CA -0.191 61.628 62.100 -0.469 0.000 1.003 139 T CB 1.808 70.165 68.868 -0.851 0.000 1.084 139 T HN 1.702 nan 8.240 nan 0.000 0.483 140 G N -0.297 108.232 108.800 -0.453 0.000 2.320 140 G HA2 0.383 4.343 3.960 -0.000 0.000 0.296 140 G HA3 0.383 4.343 3.960 -0.000 0.000 0.296 140 G C -1.413 173.192 174.900 -0.491 0.000 1.306 140 G CA -0.833 44.008 45.100 -0.432 0.000 0.836 140 G HN 0.666 nan 8.290 nan 0.000 0.517 141 W N 1.245 122.474 121.300 -0.118 0.000 2.926 141 W HA 0.421 5.081 4.660 -0.000 0.000 0.419 141 W C 0.969 177.431 176.519 -0.094 0.000 0.993 141 W CA -0.186 57.051 57.345 -0.180 0.000 2.025 141 W CB 0.869 30.044 29.460 -0.476 0.000 1.152 141 W HN 0.799 nan 8.180 nan 0.000 0.659 142 G N 0.808 109.698 108.800 0.150 0.000 2.621 142 G HA2 0.113 4.073 3.960 -0.000 0.000 0.271 142 G HA3 0.113 4.073 3.960 -0.000 0.000 0.271 142 G C -0.066 174.919 174.900 0.141 0.000 1.236 142 G CA -0.400 44.800 45.100 0.167 0.000 0.958 142 G HN -0.155 nan 8.290 nan 0.000 0.512 143 D N -0.941 119.539 120.400 0.135 0.000 2.474 143 D HA 0.017 4.657 4.640 -0.000 0.000 0.232 143 D C 1.619 177.974 176.300 0.092 0.000 1.177 143 D CA 0.269 54.340 54.000 0.118 0.000 0.876 143 D CB 1.268 42.129 40.800 0.101 0.000 1.208 143 D HN 0.253 nan 8.370 nan 0.000 0.464 144 V N -2.289 117.678 119.914 0.087 0.000 3.647 144 V HA 0.226 4.346 4.120 -0.000 0.000 0.279 144 V C 0.299 176.423 176.094 0.051 0.000 1.314 144 V CA 0.266 62.605 62.300 0.066 0.000 1.125 144 V CB -0.008 31.857 31.823 0.070 0.000 0.907 144 V HN 0.397 nan 8.190 nan 0.000 0.434 145 D N -0.759 119.673 120.400 0.052 0.000 2.807 145 D HA 0.162 4.802 4.640 -0.000 0.000 0.279 145 D C -1.209 175.117 176.300 0.044 0.000 1.247 145 D CA -0.605 53.419 54.000 0.040 0.000 0.749 145 D CB 0.959 41.781 40.800 0.035 0.000 1.264 145 D HN 0.063 nan 8.370 nan 0.000 0.421 146 N N 2.385 121.105 118.700 0.034 0.000 2.294 146 N HA 0.046 4.786 4.740 -0.000 0.000 0.263 146 N C -0.123 175.411 175.510 0.041 0.000 1.281 146 N CA 0.791 53.862 53.050 0.035 0.000 0.846 146 N CB 0.133 38.635 38.487 0.025 0.000 1.061 146 N HN 0.391 nan 8.380 nan 0.000 0.478 150 R N 1.419 121.990 120.500 0.119 0.000 2.679 150 R HA 0.179 4.519 4.340 -0.000 0.000 0.268 150 R C 0.474 176.888 176.300 0.190 0.000 1.044 150 R CA -0.247 55.951 56.100 0.163 0.000 1.105 150 R CB 0.117 30.529 30.300 0.186 0.000 0.989 150 R HN 0.494 nan 8.270 nan 0.000 0.447 151 L N 4.674 126.044 121.223 0.244 0.000 2.440 151 L HA 0.212 4.552 4.340 -0.000 0.000 0.184 151 L C -0.954 176.130 176.870 0.356 0.000 1.111 151 L CA -0.313 54.694 54.840 0.278 0.000 0.910 151 L CB -0.414 41.848 42.059 0.338 0.000 1.455 151 L HN 0.677 nan 8.230 nan 0.000 0.523 152 P HA -0.268 nan 4.420 nan 0.000 0.234 152 P C -0.480 176.852 177.300 0.054 0.000 1.159 152 P CA 0.647 63.568 63.100 -0.299 0.000 0.775 152 P CB -1.068 30.294 31.700 -0.563 0.000 0.825 153 F N -2.867 117.278 119.950 0.325 0.000 2.576 153 F HA -0.132 4.394 4.527 -0.000 0.000 0.316 153 F C -1.750 174.289 175.800 0.397 0.000 1.063 153 F CA -0.808 57.390 58.000 0.330 0.000 1.093 153 F CB -2.693 36.471 39.000 0.274 0.000 1.399 153 F HN 0.196 nan 8.300 nan 0.000 0.819 154 P HA 0.337 nan 4.420 nan 0.000 0.281 154 P C -0.172 177.227 177.300 0.165 0.000 1.249 154 P CA -0.573 62.620 63.100 0.154 0.000 0.810 154 P CB 1.894 33.639 31.700 0.075 0.000 1.008 155 L N 3.034 124.259 121.223 0.003 0.000 2.410 155 L HA 0.176 4.516 4.340 -0.000 0.000 0.273 155 L C 0.294 176.995 176.870 -0.282 0.000 1.144 155 L CA 0.772 55.334 54.840 -0.464 0.000 0.863 155 L CB -0.377 41.421 42.059 -0.435 0.000 1.140 155 L HN 0.259 nan 8.230 nan 0.000 0.463 156 K N 4.532 124.740 120.400 -0.321 0.000 2.185 156 K HA 0.514 4.834 4.320 -0.000 0.000 0.240 156 K C -0.991 175.513 176.600 -0.160 0.000 0.983 156 K CA -0.745 55.457 56.287 -0.141 0.000 0.873 156 K CB 1.997 34.455 32.500 -0.070 0.000 1.118 156 K HN 0.784 nan 8.250 nan 0.000 0.441 157 Q N -0.977 118.814 119.800 -0.016 0.000 2.501 157 Q HA 0.746 5.086 4.340 -0.000 0.000 0.288 157 Q C -1.501 174.598 176.000 0.165 0.000 1.051 157 Q CA -1.097 54.724 55.803 0.031 0.000 0.788 157 Q CB 2.357 31.260 28.738 0.275 0.000 1.469 157 Q HN 0.260 nan 8.270 nan 0.000 0.416 158 V N 0.546 120.583 119.914 0.205 0.000 2.882 158 V HA 0.343 4.463 4.120 -0.000 0.000 0.295 158 V C -1.666 174.336 176.094 -0.153 0.000 1.273 158 V CA -0.667 61.685 62.300 0.086 0.000 0.949 158 V CB 2.144 33.965 31.823 -0.004 0.000 1.071 158 V HN 0.830 nan 8.190 nan 0.000 0.432 159 K N 5.289 125.311 120.400 -0.630 0.000 2.349 159 K HA 0.624 4.944 4.320 -0.000 0.000 0.288 159 K C -0.637 175.660 176.600 -0.505 0.000 1.058 159 K CA -0.245 55.370 56.287 -1.119 0.000 0.953 159 K CB 1.154 32.755 32.500 -1.498 0.000 0.997 159 K HN 0.805 nan 8.250 nan 0.000 0.477 160 V N 2.352 122.035 119.914 -0.386 0.000 2.628 160 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 160 V C -2.470 173.512 176.094 -0.187 0.000 1.045 160 V CA -2.515 59.654 62.300 -0.218 0.000 0.905 160 V CB 1.283 33.022 31.823 -0.140 0.000 0.997 160 V HN 0.753 nan 8.190 nan 0.000 0.436 161 P HA 0.371 nan 4.420 nan 0.000 0.282 161 P C -0.627 176.629 177.300 -0.073 0.000 1.262 161 P CA -0.165 62.880 63.100 -0.092 0.000 0.773 161 P CB 1.211 32.871 31.700 -0.067 0.000 0.879 162 I N 4.898 125.430 120.570 -0.063 0.000 2.474 162 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 162 I C 0.950 177.059 176.117 -0.014 0.000 1.048 162 I CA -0.078 61.193 61.300 -0.048 0.000 1.383 162 I CB 0.320 38.302 38.000 -0.029 0.000 1.412 162 I HN 0.334 nan 8.210 nan 0.000 0.531 163 M N 4.519 124.116 119.600 -0.005 0.000 2.530 163 M HA 0.415 4.895 4.480 -0.000 0.000 0.307 163 M C -0.076 176.241 176.300 0.028 0.000 1.161 163 M CA -0.859 54.449 55.300 0.013 0.000 0.903 163 M CB 2.393 34.999 32.600 0.010 0.000 1.711 163 M HN 0.432 nan 8.290 nan 0.000 0.451 164 E N 1.585 121.811 120.200 0.043 0.000 2.465 164 E HA -0.043 4.307 4.350 -0.000 0.000 0.260 164 E C 0.212 176.855 176.600 0.071 0.000 0.980 164 E CA 0.194 56.633 56.400 0.065 0.000 0.927 164 E CB 0.668 30.418 29.700 0.083 0.000 0.934 164 E HN 0.629 nan 8.360 nan 0.000 0.459 165 N N 2.495 121.240 118.700 0.075 0.000 2.036 165 N HA -0.289 4.451 4.740 -0.000 0.000 0.199 165 N C 1.408 176.975 175.510 0.096 0.000 1.036 165 N CA 1.924 55.014 53.050 0.067 0.000 0.870 165 N CB -0.512 38.016 38.487 0.070 0.000 1.055 165 N HN 0.601 nan 8.380 nan 0.000 0.436 166 H N 0.353 119.436 119.070 0.022 0.000 2.325 166 H HA -0.103 4.453 4.556 -0.000 0.000 0.293 166 H C 1.748 177.095 175.328 0.031 0.000 1.106 166 H CA 1.696 57.759 56.048 0.026 0.000 1.247 166 H CB -0.320 29.456 29.762 0.023 0.000 1.359 166 H HN 0.146 nan 8.280 nan 0.000 0.488 167 I N -0.320 120.224 120.570 -0.043 0.000 2.179 167 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 167 I C 2.783 178.870 176.117 -0.049 0.000 1.088 167 I CA 0.991 62.234 61.300 -0.095 0.000 1.357 167 I CB -1.585 36.409 38.000 -0.009 0.000 1.051 167 I HN 0.426 nan 8.210 nan 0.000 0.409 168 c N 0.503 119.107 118.600 0.006 0.000 2.435 168 c HA -0.147 4.423 4.570 -0.000 0.000 0.279 168 c C 2.597 176.744 174.090 0.095 0.000 1.321 168 c CA 0.742 57.108 56.329 0.061 0.000 1.752 168 c CB -0.864 41.666 42.510 0.033 0.000 1.959 168 c HN 0.526 nan 8.230 nan 0.000 0.500 169 D N 1.040 121.454 120.400 0.023 0.000 2.084 169 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 169 D C 2.210 178.548 176.300 0.063 0.000 0.990 169 D CA 1.876 55.900 54.000 0.041 0.000 0.826 169 D CB -0.219 40.604 40.800 0.038 0.000 0.971 169 D HN 0.353 nan 8.370 nan 0.000 0.453 170 A N 0.659 123.459 122.820 -0.032 0.000 1.892 170 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 170 A C 2.153 179.746 177.584 0.014 0.000 1.188 170 A CA 1.947 53.958 52.037 -0.042 0.000 0.631 170 A CB -0.643 18.271 19.000 -0.143 0.000 0.822 170 A HN 0.231 nan 8.150 nan 0.000 0.447 171 K N -1.770 118.646 120.400 0.027 0.000 2.044 171 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 171 K C 1.878 178.492 176.600 0.023 0.000 1.049 171 K CA 2.008 58.308 56.287 0.021 0.000 0.927 171 K CB -0.421 32.096 32.500 0.028 0.000 0.713 171 K HN 0.597 nan 8.250 nan 0.000 0.443 172 Y N 1.087 121.375 120.300 -0.021 0.000 2.118 172 Y HA -0.169 4.381 4.550 -0.000 0.000 0.260 172 Y C 0.931 176.841 175.900 0.017 0.000 1.087 172 Y CA 0.849 58.951 58.100 0.003 0.000 1.075 172 Y CB -0.478 37.997 38.460 0.025 0.000 0.995 172 Y HN -0.271 nan 8.280 nan 0.000 0.475 173 V N 1.564 121.502 119.914 0.040 0.000 4.079 173 V HA -0.304 3.816 4.120 -0.000 0.000 0.492 173 V C -0.017 176.106 176.094 0.048 0.000 0.683 173 V CA 0.222 62.544 62.300 0.037 0.000 1.948 173 V CB -0.942 30.901 31.823 0.033 0.000 2.331 173 V HN 0.325 nan 8.190 nan 0.000 0.505 174 R N 3.863 124.390 120.500 0.046 0.000 2.489 174 R HA 0.396 4.736 4.340 -0.000 0.000 0.287 174 R C 1.038 177.371 176.300 0.056 0.000 1.053 174 R CA 0.442 56.574 56.100 0.054 0.000 1.036 174 R CB 0.399 30.728 30.300 0.048 0.000 0.966 174 R HN 0.679 nan 8.270 nan 0.000 0.432 175 I N 1.861 122.473 120.570 0.070 0.000 3.132 175 I HA 0.029 4.199 4.170 -0.000 0.000 0.255 175 I C -0.004 176.172 176.117 0.099 0.000 1.118 175 I CA 0.126 61.484 61.300 0.097 0.000 1.463 175 I CB 0.284 38.367 38.000 0.138 0.000 1.356 175 I HN 0.213 nan 8.210 nan 0.000 0.463 176 V N 4.875 124.792 119.914 0.004 0.000 2.370 176 V HA 0.144 4.264 4.120 -0.000 0.000 0.257 176 V C 0.478 176.588 176.094 0.027 0.000 1.064 176 V CA -0.205 62.073 62.300 -0.035 0.000 0.975 176 V CB -0.497 31.238 31.823 -0.146 0.000 1.067 176 V HN 0.237 nan 8.190 nan 0.000 0.485 177 R N 2.892 123.427 120.500 0.058 0.000 2.649 177 R HA 0.207 4.547 4.340 -0.000 0.000 0.270 177 R C 0.586 176.886 176.300 -0.001 0.000 1.105 177 R CA -0.744 55.371 56.100 0.025 0.000 1.193 177 R CB 0.658 30.963 30.300 0.008 0.000 1.120 177 R HN 0.535 nan 8.270 nan 0.000 0.561 178 D N 1.179 121.572 120.400 -0.012 0.000 2.144 178 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 178 D C 1.079 177.332 176.300 -0.078 0.000 0.984 178 D CA 1.428 55.434 54.000 0.010 0.000 0.834 178 D CB -0.257 40.592 40.800 0.082 0.000 0.955 178 D HN 0.599 nan 8.370 nan 0.000 0.465 179 D N -0.272 119.911 120.400 -0.361 0.000 2.338 179 D HA -0.072 4.568 4.640 -0.000 0.000 0.239 179 D C 0.559 176.765 176.300 -0.157 0.000 1.095 179 D CA 0.086 53.673 54.000 -0.688 0.000 0.888 179 D CB -0.127 39.951 40.800 -1.203 0.000 0.899 179 D HN 0.202 nan 8.370 nan 0.000 0.525 180 M N 0.004 119.582 119.600 -0.037 0.000 2.821 180 M HA 0.550 5.030 4.480 -0.000 0.000 0.304 180 M C -0.848 175.484 176.300 0.053 0.000 1.233 180 M CA -1.107 54.219 55.300 0.044 0.000 0.851 180 M CB 3.089 35.725 32.600 0.060 0.000 1.723 180 M HN -0.096 nan 8.290 nan 0.000 0.493 181 L N 0.841 122.103 121.223 0.065 0.000 2.472 181 L HA 0.767 5.107 4.340 -0.000 0.000 0.260 181 L C -1.679 175.233 176.870 0.071 0.000 0.963 181 L CA -0.585 54.288 54.840 0.054 0.000 0.829 181 L CB 1.808 43.889 42.059 0.037 0.000 1.348 181 L HN 1.054 nan 8.230 nan 0.000 0.408 182 c N 2.804 121.423 118.600 0.030 0.000 2.561 182 c HA 1.053 5.623 4.570 -0.000 0.000 0.319 182 c C -0.153 173.949 174.090 0.019 0.000 1.198 182 c CA -0.067 56.295 56.329 0.054 0.000 1.665 182 c CB 0.510 43.013 42.510 -0.011 0.000 2.258 182 c HN 1.152 nan 8.230 nan 0.000 0.493 183 A N 1.970 124.838 122.820 0.080 0.000 2.604 183 A HA 1.035 5.355 4.320 -0.000 0.000 0.295 183 A C -0.135 177.489 177.584 0.067 0.000 1.067 183 A CA 0.407 52.441 52.037 -0.005 0.000 0.683 183 A CB 0.917 19.795 19.000 -0.203 0.000 1.281 183 A HN 3.196 nan 8.150 nan 0.000 0.407 184 G N 0.375 109.176 108.800 0.001 0.000 2.515 184 G HA2 0.361 4.321 3.960 -0.000 0.000 0.686 184 G HA3 0.361 4.321 3.960 -0.000 0.000 0.686 184 G C -0.861 174.034 174.900 -0.009 0.000 1.274 184 G CA -0.076 45.026 45.100 0.002 0.000 0.874 184 G HN 2.070 nan 8.290 nan 0.000 0.631 185 N N -2.962 115.727 118.700 -0.019 0.000 3.506 185 N HA 0.587 5.327 4.740 -0.000 0.000 0.331 185 N C 1.233 176.729 175.510 -0.023 0.000 1.631 185 N CA 0.003 53.040 53.050 -0.022 0.000 0.786 185 N CB 0.691 39.162 38.487 -0.028 0.000 2.023 185 N HN 0.928 nan 8.380 nan 0.000 0.621 186 T N -2.102 112.437 114.554 -0.025 0.000 3.098 186 T HA 0.080 4.430 4.350 -0.000 0.000 0.266 186 T C 1.215 175.905 174.700 -0.018 0.000 1.145 186 T CA 0.723 62.809 62.100 -0.023 0.000 1.092 186 T CB -0.311 68.543 68.868 -0.023 0.000 0.908 186 T HN 0.419 nan 8.240 nan 0.000 0.526 187 R N -0.047 120.441 120.500 -0.019 0.000 2.383 187 R HA 0.311 4.651 4.340 -0.000 0.000 0.205 187 R C 0.352 176.642 176.300 -0.017 0.000 0.875 187 R CA -0.136 55.955 56.100 -0.015 0.000 1.039 187 R CB 0.679 30.969 30.300 -0.017 0.000 1.267 187 R HN 0.244 nan 8.270 nan 0.000 0.635 188 R N 1.245 121.729 120.500 -0.027 0.000 2.445 188 R HA 0.390 4.730 4.340 -0.000 0.000 0.308 188 R C -1.329 174.959 176.300 -0.019 0.000 0.961 188 R CA -0.566 55.514 56.100 -0.034 0.000 0.862 188 R CB 1.522 31.781 30.300 -0.067 0.000 1.144 188 R HN -0.102 nan 8.270 nan 0.000 0.447 189 D N 0.436 120.832 120.400 -0.006 0.000 2.926 189 D HA 0.054 4.694 4.640 -0.000 0.000 0.282 189 D C -1.133 175.177 176.300 0.017 0.000 1.201 189 D CA -0.340 53.669 54.000 0.016 0.000 0.735 189 D CB 1.170 41.972 40.800 0.004 0.000 1.257 189 D HN 0.412 nan 8.370 nan 0.000 0.428 190 S N -0.145 115.567 115.700 0.021 0.000 2.693 190 S HA 0.795 5.265 4.470 -0.000 0.000 0.276 190 S C -0.072 174.524 174.600 -0.007 0.000 1.192 190 S CA -0.517 57.684 58.200 0.003 0.000 0.994 190 S CB 1.497 64.688 63.200 -0.014 0.000 1.012 190 S HN 0.729 nan 8.310 nan 0.000 0.550 191 c N 0.046 118.654 118.600 0.013 0.000 3.318 191 c HA 0.586 5.156 4.570 -0.000 0.000 0.329 191 c C -0.993 173.132 174.090 0.058 0.000 1.449 191 c CA -0.494 55.854 56.329 0.030 0.000 1.397 191 c CB 1.292 43.828 42.510 0.043 0.000 1.810 191 c HN 1.021 nan 8.230 nan 0.000 0.449 192 Q N 0.741 120.585 119.800 0.072 0.000 2.304 192 Q HA 0.378 4.718 4.340 -0.000 0.000 0.315 192 Q C 1.036 177.119 176.000 0.138 0.000 1.075 192 Q CA 2.187 58.051 55.803 0.101 0.000 0.988 192 Q CB -0.034 28.762 28.738 0.098 0.000 1.146 192 Q HN 1.497 nan 8.270 nan 0.000 0.383 193 G N 2.431 111.330 108.800 0.165 0.000 2.213 193 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 193 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 193 G C 0.451 175.513 174.900 0.271 0.000 0.991 193 G CA 0.173 45.419 45.100 0.242 0.000 0.629 193 G HN 0.626 nan 8.290 nan 0.000 0.517 194 D N 0.789 121.282 120.400 0.155 0.000 2.367 194 D HA 0.235 4.875 4.640 -0.000 0.000 0.207 194 D C 1.326 177.663 176.300 0.062 0.000 1.034 194 D CA 0.554 54.616 54.000 0.104 0.000 0.861 194 D CB 0.248 41.073 40.800 0.042 0.000 0.943 194 D HN 0.325 nan 8.370 nan 0.000 0.515 195 S N -0.426 115.317 115.700 0.071 0.000 2.561 195 S HA 0.242 4.712 4.470 -0.000 0.000 0.294 195 S C 1.589 176.163 174.600 -0.043 0.000 1.294 195 S CA 1.015 59.248 58.200 0.055 0.000 1.055 195 S CB 0.741 64.049 63.200 0.179 0.000 0.819 195 S HN 0.492 nan 8.310 nan 0.000 0.503 196 G N 2.126 110.883 108.800 -0.071 0.000 2.267 196 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 196 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 196 G C 0.515 175.399 174.900 -0.027 0.000 0.998 196 G CA 0.238 45.280 45.100 -0.098 0.000 0.620 196 G HN 1.143 nan 8.290 nan 0.000 0.529 197 G N 0.732 109.534 108.800 0.004 0.000 2.611 197 G HA2 0.574 4.534 3.960 -0.000 0.000 0.273 197 G HA3 0.574 4.534 3.960 -0.000 0.000 0.273 197 G C -2.066 172.856 174.900 0.037 0.000 1.305 197 G CA -0.027 45.088 45.100 0.025 0.000 1.010 197 G HN 0.468 nan 8.290 nan 0.000 0.509 198 P HA 0.444 nan 4.420 nan 0.000 0.289 198 P C -1.450 175.831 177.300 -0.032 0.000 1.293 198 P CA -0.772 62.329 63.100 0.002 0.000 0.897 198 P CB 2.395 34.088 31.700 -0.011 0.000 1.166 199 L N 3.569 124.746 121.223 -0.077 0.000 2.343 199 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 199 L C -0.841 175.918 176.870 -0.184 0.000 0.996 199 L CA -0.825 53.902 54.840 -0.188 0.000 0.831 199 L CB 1.180 42.964 42.059 -0.458 0.000 1.232 199 L HN 0.241 nan 8.230 nan 0.000 0.413 200 V N 1.666 121.543 119.914 -0.062 0.000 2.769 200 V HA 0.832 4.952 4.120 -0.000 0.000 0.312 200 V C -0.589 175.726 176.094 0.368 0.000 1.061 200 V CA -0.655 61.706 62.300 0.103 0.000 0.931 200 V CB 1.457 33.401 31.823 0.202 0.000 1.010 200 V HN 0.847 nan 8.190 nan 0.000 0.433 201 c N 2.988 121.792 118.600 0.340 0.000 2.482 201 c HA 0.578 5.148 4.570 -0.000 0.000 0.317 201 c C -0.047 174.135 174.090 0.154 0.000 1.197 201 c CA -0.898 55.624 56.329 0.321 0.000 1.432 201 c CB 1.233 43.846 42.510 0.171 0.000 2.062 201 c HN 1.054 nan 8.230 nan 0.000 0.471 202 K N 2.089 122.318 120.400 -0.285 0.000 2.315 202 K HA 0.475 4.795 4.320 -0.000 0.000 0.291 202 K C -0.963 175.495 176.600 -0.235 0.000 1.074 202 K CA 0.052 55.922 56.287 -0.696 0.000 0.936 202 K CB 0.295 32.109 32.500 -1.144 0.000 1.049 202 K HN 0.610 nan 8.250 nan 0.000 0.471 203 V N 5.349 125.191 119.914 -0.121 0.000 2.378 203 V HA 0.147 4.267 4.120 -0.000 0.000 0.288 203 V C -0.014 176.043 176.094 -0.063 0.000 1.016 203 V CA -0.842 61.434 62.300 -0.041 0.000 0.840 203 V CB 0.960 32.803 31.823 0.032 0.000 0.994 203 V HN 1.046 nan 8.190 nan 0.000 0.431 204 N N 3.995 122.657 118.700 -0.064 0.000 2.740 204 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 204 N C 1.098 176.572 175.510 -0.061 0.000 1.062 204 N CA 0.514 53.533 53.050 -0.052 0.000 0.704 204 N CB -0.802 37.663 38.487 -0.036 0.000 0.968 204 N HN 1.367 nan 8.380 nan 0.000 0.547 205 G N -1.163 107.576 108.800 -0.101 0.000 2.176 205 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 205 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 205 G C 0.126 174.956 174.900 -0.116 0.000 0.979 205 G CA 0.837 45.874 45.100 -0.105 0.000 0.641 205 G HN 1.038 nan 8.290 nan 0.000 0.530 206 T N -2.496 111.988 114.554 -0.116 0.000 2.861 206 T HA 0.555 4.904 4.350 -0.000 0.000 0.287 206 T C -0.318 174.349 174.700 -0.055 0.000 1.003 206 T CA -0.763 61.315 62.100 -0.037 0.000 0.977 206 T CB 1.530 70.427 68.868 0.048 0.000 0.996 206 T HN 0.430 nan 8.240 nan 0.000 0.448 207 W N 2.783 124.165 121.300 0.136 0.000 2.303 207 W HA 0.574 5.234 4.660 -0.000 0.000 0.318 207 W C -0.148 176.362 176.519 -0.015 0.000 1.362 207 W CA -0.801 56.610 57.345 0.111 0.000 1.234 207 W CB 0.479 30.069 29.460 0.216 0.000 1.248 207 W HN 0.495 nan 8.180 nan 0.000 0.546 208 L N 2.475 123.835 121.223 0.229 0.000 2.341 208 L HA 0.393 4.733 4.340 -0.000 0.000 0.267 208 L C -0.047 176.843 176.870 0.034 0.000 1.009 208 L CA -1.329 53.593 54.840 0.137 0.000 0.819 208 L CB 1.858 44.077 42.059 0.267 0.000 1.323 208 L HN 0.306 nan 8.230 nan 0.000 0.425 209 Q N 0.854 120.624 119.800 -0.051 0.000 2.349 209 Q HA 0.360 4.700 4.340 -0.000 0.000 0.254 209 Q C 0.356 176.264 176.000 -0.154 0.000 0.980 209 Q CA -0.158 55.561 55.803 -0.140 0.000 0.924 209 Q CB 1.743 30.388 28.738 -0.155 0.000 1.209 209 Q HN 0.848 nan 8.270 nan 0.000 0.445 210 A N 3.332 125.896 122.820 -0.426 0.000 1.930 210 A HA 0.304 4.624 4.320 -0.000 0.000 0.215 210 A C 0.774 178.188 177.584 -0.282 0.000 1.176 210 A CA 1.186 52.787 52.037 -0.726 0.000 0.632 210 A CB 0.199 18.301 19.000 -1.497 0.000 0.819 210 A HN 0.743 nan 8.150 nan 0.000 0.445 211 G N -2.523 106.153 108.800 -0.208 0.000 2.649 211 G HA2 0.492 4.452 3.960 -0.000 0.000 0.290 211 G HA3 0.492 4.452 3.960 -0.000 0.000 0.290 211 G C -1.737 173.207 174.900 0.074 0.000 1.426 211 G CA -0.176 44.907 45.100 -0.029 0.000 0.794 211 G HN 0.376 nan 8.290 nan 0.000 0.483 212 V N 0.548 120.563 119.914 0.168 0.000 2.448 212 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 212 V C 0.416 176.606 176.094 0.161 0.000 1.025 212 V CA -0.777 61.608 62.300 0.142 0.000 0.859 212 V CB 1.566 33.419 31.823 0.050 0.000 0.988 212 V HN 0.648 nan 8.190 nan 0.000 0.431 213 V N 4.091 124.067 119.914 0.103 0.000 2.506 213 V HA -0.002 4.118 4.120 -0.000 0.000 0.296 213 V C 1.223 177.271 176.094 -0.077 0.000 1.004 213 V CA 1.448 63.640 62.300 -0.181 0.000 1.150 213 V CB 0.511 32.275 31.823 -0.099 0.000 0.911 213 V HN 1.108 nan 8.190 nan 0.000 0.476 214 S N 5.341 120.961 115.700 -0.133 0.000 2.979 214 S HA 0.320 4.790 4.470 -0.000 0.000 0.243 214 S C 0.053 174.802 174.600 0.249 0.000 1.036 214 S CA 0.217 58.512 58.200 0.158 0.000 0.846 214 S CB 0.519 63.869 63.200 0.249 0.000 0.806 214 S HN 0.905 nan 8.310 nan 0.000 0.568 215 W N -0.602 120.602 121.300 -0.160 0.000 2.881 215 W HA 0.586 5.246 4.660 -0.000 0.000 0.380 215 W C -0.403 176.059 176.519 -0.095 0.000 1.170 215 W CA -0.399 56.864 57.345 -0.137 0.000 1.171 215 W CB 0.127 29.508 29.460 -0.132 0.000 1.464 215 W HN 0.540 nan 8.180 nan 0.000 0.574 216 G N -0.096 108.779 108.800 0.125 0.000 2.341 216 G HA2 0.390 4.350 3.960 -0.000 0.000 0.299 216 G HA3 0.390 4.350 3.960 -0.000 0.000 0.299 216 G C -2.132 172.919 174.900 0.252 0.000 1.274 216 G CA -0.549 44.547 45.100 -0.007 0.000 0.853 216 G HN 0.806 nan 8.290 nan 0.000 0.493 220 c N 1.237 119.838 118.600 0.002 0.000 2.339 220 c HA 0.716 5.286 4.570 -0.000 0.000 0.361 220 c C -0.065 174.020 174.090 -0.008 0.000 1.378 220 c CA -0.557 55.771 56.329 -0.001 0.000 1.763 220 c CB -1.912 40.605 42.510 0.012 0.000 2.632 220 c HN 0.565 nan 8.230 nan 0.000 0.576 221 Q N 0.997 120.773 119.800 -0.041 0.000 2.837 221 Q HA 0.183 4.523 4.340 -0.000 0.000 0.239 221 Q C -2.972 172.982 176.000 -0.076 0.000 1.001 221 Q CA -0.690 55.080 55.803 -0.055 0.000 0.960 221 Q CB 1.190 29.888 28.738 -0.066 0.000 1.923 221 Q HN 0.108 nan 8.270 nan 0.000 0.471 222 P HA 0.089 nan 4.420 nan 0.000 0.268 222 P C 0.065 177.294 177.300 -0.118 0.000 1.205 222 P CA 0.231 63.285 63.100 -0.075 0.000 0.771 222 P CB 0.471 32.138 31.700 -0.056 0.000 0.858 223 N N 0.482 119.113 118.700 -0.115 0.000 2.815 223 N HA -0.170 4.570 4.740 -0.000 0.000 0.247 223 N C -0.285 175.028 175.510 -0.327 0.000 1.030 223 N CA 1.018 53.974 53.050 -0.157 0.000 0.881 223 N CB -0.859 37.543 38.487 -0.141 0.000 1.134 223 N HN 0.557 nan 8.380 nan 0.000 0.582 224 R N -0.124 120.179 120.500 -0.329 0.000 2.681 224 R HA 0.288 4.628 4.340 -0.000 0.000 0.277 224 R C -2.394 173.823 176.300 -0.138 0.000 1.563 224 R CA -1.227 54.528 56.100 -0.575 0.000 1.673 224 R CB 1.007 31.011 30.300 -0.494 0.000 1.258 224 R HN 0.180 nan 8.270 nan 0.000 0.650 225 P HA 0.021 nan 4.420 nan 0.000 0.270 225 P C 0.474 177.819 177.300 0.074 0.000 1.223 225 P CA -0.035 63.115 63.100 0.084 0.000 0.785 225 P CB 0.852 32.607 31.700 0.091 0.000 0.923 226 G N 2.005 110.815 108.800 0.017 0.000 2.380 226 G HA2 0.331 4.291 3.960 -0.000 0.000 0.242 226 G HA3 0.331 4.291 3.960 -0.000 0.000 0.242 226 G C -0.176 174.628 174.900 -0.160 0.000 1.298 226 G CA -0.345 44.700 45.100 -0.090 0.000 0.878 226 G HN 0.375 nan 8.290 nan 0.000 0.542 227 I N 1.849 122.115 120.570 -0.507 0.000 2.404 227 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 227 I C -0.829 174.985 176.117 -0.505 0.000 0.992 227 I CA -1.054 59.910 61.300 -0.560 0.000 1.149 227 I CB 1.239 38.473 38.000 -1.276 0.000 1.315 227 I HN 0.352 nan 8.210 nan 0.000 0.446 228 Y N 2.608 122.798 120.300 -0.184 0.000 2.524 228 Y HA 0.408 4.958 4.550 -0.000 0.000 0.344 228 Y C 0.794 176.686 175.900 -0.015 0.000 1.012 228 Y CA -0.984 57.071 58.100 -0.076 0.000 1.068 228 Y CB 1.464 39.878 38.460 -0.077 0.000 1.249 228 Y HN 0.398 nan 8.280 nan 0.000 0.468 229 T N 2.711 117.368 114.554 0.172 0.000 2.851 229 T HA 0.177 4.527 4.350 -0.000 0.000 0.298 229 T C 0.132 174.933 174.700 0.168 0.000 0.977 229 T CA -0.531 61.654 62.100 0.142 0.000 1.126 229 T CB 0.114 69.021 68.868 0.064 0.000 0.916 229 T HN 0.404 nan 8.240 nan 0.000 0.529 230 R N 3.385 123.993 120.500 0.180 0.000 2.288 230 R HA 0.203 4.543 4.340 -0.000 0.000 0.330 230 R C 0.973 177.434 176.300 0.268 0.000 1.069 230 R CA -0.281 55.930 56.100 0.186 0.000 0.941 230 R CB 0.113 30.514 30.300 0.168 0.000 0.998 230 R HN 0.515 nan 8.270 nan 0.000 0.452 231 V N 3.391 123.433 119.914 0.214 0.000 2.407 231 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 231 V C 2.342 178.590 176.094 0.256 0.000 1.055 231 V CA 2.358 64.801 62.300 0.239 0.000 1.049 231 V CB -0.665 31.250 31.823 0.154 0.000 0.662 231 V HN 0.982 nan 8.190 nan 0.000 0.455 232 T N -1.894 112.806 114.554 0.243 0.000 2.759 232 T HA -0.337 4.013 4.350 -0.000 0.000 0.269 232 T C 1.849 176.626 174.700 0.129 0.000 1.042 232 T CA 1.993 64.204 62.100 0.184 0.000 1.140 232 T CB -0.703 68.266 68.868 0.168 0.000 0.864 232 T HN 0.475 nan 8.240 nan 0.000 0.455 233 Y N 1.291 121.582 120.300 -0.016 0.000 2.333 233 Y HA -0.031 4.519 4.550 -0.000 0.000 0.290 233 Y C 1.165 176.819 175.900 -0.409 0.000 1.144 233 Y CA 0.688 58.641 58.100 -0.245 0.000 1.228 233 Y CB -0.204 38.025 38.460 -0.385 0.000 0.985 233 Y HN 0.304 nan 8.280 nan 0.000 0.542 234 Y N -1.310 119.162 120.300 0.286 0.000 2.584 234 Y HA 0.163 4.713 4.550 -0.000 0.000 0.254 234 Y C 1.556 177.610 175.900 0.257 0.000 1.177 234 Y CA -0.401 57.874 58.100 0.291 0.000 1.216 234 Y CB -0.215 38.407 38.460 0.270 0.000 1.172 234 Y HN 0.003 nan 8.280 nan 0.000 0.529 235 L N -0.333 121.022 121.223 0.220 0.000 2.013 235 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 235 L C 1.830 178.748 176.870 0.080 0.000 1.073 235 L CA 1.557 56.443 54.840 0.077 0.000 0.753 235 L CB -0.291 41.836 42.059 0.113 0.000 0.890 235 L HN 0.192 nan 8.230 nan 0.000 0.432 236 D N -0.938 119.577 120.400 0.191 0.000 2.133 236 D HA -0.256 4.384 4.640 -0.000 0.000 0.195 236 D C 1.688 178.134 176.300 0.244 0.000 0.997 236 D CA 1.286 55.413 54.000 0.213 0.000 0.840 236 D CB -0.273 40.624 40.800 0.162 0.000 0.947 236 D HN 0.444 nan 8.370 nan 0.000 0.452 237 W N 1.425 122.825 121.300 0.167 0.000 2.381 237 W HA -0.060 4.600 4.660 -0.000 0.000 0.301 237 W C 2.132 178.762 176.519 0.186 0.000 1.205 237 W CA 1.000 58.469 57.345 0.206 0.000 1.285 237 W CB -0.419 29.270 29.460 0.382 0.000 1.133 237 W HN -0.121 nan 8.180 nan 0.000 0.521 238 I N -0.092 120.540 120.570 0.104 0.000 2.208 238 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 238 I C 2.137 178.057 176.117 -0.329 0.000 1.097 238 I CA 1.360 62.529 61.300 -0.218 0.000 1.363 238 I CB -0.831 37.064 38.000 -0.174 0.000 1.051 238 I HN 0.042 nan 8.210 nan 0.000 0.413 239 H N -0.871 118.140 119.070 -0.099 0.000 2.547 239 H HA -0.078 4.478 4.556 -0.000 0.000 0.272 239 H C 1.881 177.062 175.328 -0.244 0.000 0.989 239 H CA 0.790 56.745 56.048 -0.155 0.000 1.214 239 H CB -0.453 29.266 29.762 -0.072 0.000 1.389 239 H HN 0.434 nan 8.280 nan 0.000 0.577 240 H N -0.539 118.338 119.070 -0.321 0.000 2.555 240 H HA -0.078 4.478 4.556 -0.000 0.000 0.269 240 H C 0.472 175.282 175.328 -0.864 0.000 0.988 240 H CA 0.864 56.582 56.048 -0.551 0.000 1.178 240 H CB 0.417 29.782 29.762 -0.662 0.000 1.373 240 H HN 0.311 nan 8.280 nan 0.000 0.588 241 Y N -1.215 118.808 120.300 -0.462 0.000 2.784 241 Y HA 0.161 4.711 4.550 -0.000 0.000 0.267 241 Y C 0.866 176.227 175.900 -0.898 0.000 1.117 241 Y CA -0.092 57.610 58.100 -0.663 0.000 1.231 241 Y CB 0.703 38.648 38.460 -0.859 0.000 1.441 241 Y HN -0.178 nan 8.280 nan 0.000 0.469 242 V N 3.717 123.192 119.914 -0.732 0.000 2.432 242 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 242 V C -2.274 173.631 176.094 -0.316 0.000 1.043 242 V CA -2.214 59.607 62.300 -0.800 0.000 0.925 242 V CB 0.843 32.264 31.823 -0.669 0.000 0.985 242 V HN -0.047 nan 8.190 nan 0.000 0.466 243 P HA 0.078 nan 4.420 nan 0.000 0.265 243 P C -0.213 177.109 177.300 0.038 0.000 1.187 243 P CA -0.011 63.051 63.100 -0.063 0.000 0.766 243 P CB 0.451 32.167 31.700 0.027 0.000 0.820 244 K N 0.000 120.395 120.400 -0.008 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 244 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543