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 1zag_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGRYSLTYIY TGLSKHVEDV PAFQALGSLN DLQFFRYNSK DRKSQPMGLW DATA SEQUENCE RQVEGMEDWK QDSQLQKARE DIFMETLKDI VEYYNDSNGS HVLQGRFGcE DATA SEQUENCE IENNRSSGAF WKYYYDGKDY IEFNKEIPAW VPFDPAAQIT KQKWEAEPVY DATA SEQUENCE VQRAKAYLEE EcPATLRKYL KYSKNILDRQ DPPSVVVTSH QAPGEKKKLK DATA SEQUENCE cLAYDFYPGK IDVHWTRAGE VQEPELRGDV LHNGNGTYQS WVVVAVPPQD DATA SEQUENCE TAPYScHVQH SSLAQPLVVP WEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.346 176.300 0.077 0.000 2.045 5 D CA 0.000 54.072 54.000 0.119 0.000 0.868 5 D CB 0.000 40.940 40.800 0.233 0.000 0.688 6 G N -0.367 108.471 108.800 0.062 0.000 2.971 6 G HA2 0.602 4.562 3.960 -0.000 0.000 0.235 6 G HA3 0.602 4.562 3.960 -0.000 0.000 0.235 6 G C -0.598 174.144 174.900 -0.263 0.000 1.351 6 G CA -0.563 44.457 45.100 -0.134 0.000 1.039 6 G HN 0.144 nan 8.290 nan 0.000 0.563 7 R N -0.593 119.678 120.500 -0.381 0.000 2.357 7 R HA 0.434 4.774 4.340 -0.000 0.000 0.296 7 R C -1.525 174.434 176.300 -0.569 0.000 1.052 7 R CA -0.052 55.869 56.100 -0.298 0.000 0.988 7 R CB 1.024 31.235 30.300 -0.148 0.000 1.025 7 R HN 0.476 nan 8.270 nan 0.000 0.469 8 Y N -0.387 119.954 120.300 0.070 0.000 2.470 8 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 8 Y C -0.084 175.866 175.900 0.082 0.000 1.021 8 Y CA -0.728 57.424 58.100 0.086 0.000 1.025 8 Y CB 2.424 40.935 38.460 0.084 0.000 1.266 8 Y HN 0.618 nan 8.280 nan 0.000 0.448 9 S N 2.612 118.463 115.700 0.251 0.000 2.548 9 S HA 0.788 5.258 4.470 -0.000 0.000 0.286 9 S C -1.956 172.736 174.600 0.153 0.000 1.098 9 S CA -0.758 57.552 58.200 0.183 0.000 0.930 9 S CB 2.026 65.325 63.200 0.164 0.000 1.070 9 S HN 0.564 nan 8.310 nan 0.000 0.480 10 L N 2.270 123.557 121.223 0.107 0.000 2.325 10 L HA 0.795 5.135 4.340 -0.000 0.000 0.281 10 L C -0.816 176.033 176.870 -0.035 0.000 1.004 10 L CA 0.347 55.206 54.840 0.032 0.000 0.823 10 L CB 1.478 43.554 42.059 0.029 0.000 1.236 10 L HN 0.974 nan 8.230 nan 0.000 0.415 11 T N 4.346 118.803 114.554 -0.162 0.000 2.893 11 T HA 0.611 4.961 4.350 -0.000 0.000 0.293 11 T C -1.419 172.974 174.700 -0.511 0.000 1.027 11 T CA -0.263 61.723 62.100 -0.189 0.000 0.988 11 T CB 1.111 70.001 68.868 0.036 0.000 1.043 11 T HN 0.316 nan 8.240 nan 0.000 0.461 12 Y N 1.171 121.185 120.300 -0.477 0.000 2.462 12 Y HA 0.721 5.271 4.550 -0.000 0.000 0.346 12 Y C -0.129 175.358 175.900 -0.687 0.000 0.976 12 Y CA -1.250 56.438 58.100 -0.686 0.000 1.044 12 Y CB 1.637 39.326 38.460 -1.285 0.000 1.230 12 Y HN 0.432 nan 8.280 nan 0.000 0.455 13 I N 3.654 124.061 120.570 -0.272 0.000 2.500 13 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 13 I C -1.523 174.579 176.117 -0.024 0.000 1.063 13 I CA -0.872 60.332 61.300 -0.160 0.000 1.062 13 I CB 1.288 39.228 38.000 -0.099 0.000 1.223 13 I HN 0.442 nan 8.210 nan 0.000 0.435 14 Y N 3.627 123.799 120.300 -0.213 0.000 2.341 14 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 14 Y C 0.299 175.935 175.900 -0.441 0.000 1.014 14 Y CA -1.551 56.231 58.100 -0.531 0.000 1.111 14 Y CB 2.214 40.283 38.460 -0.653 0.000 1.194 14 Y HN 0.360 nan 8.280 nan 0.000 0.462 15 T N 2.265 116.576 114.554 -0.405 0.000 2.881 15 T HA 0.655 5.005 4.350 -0.000 0.000 0.291 15 T C -0.009 174.707 174.700 0.028 0.000 0.990 15 T CA -0.847 61.222 62.100 -0.052 0.000 0.976 15 T CB 1.519 70.351 68.868 -0.060 0.000 0.970 15 T HN 0.833 nan 8.240 nan 0.000 0.438 16 G N 2.255 111.347 108.800 0.487 0.000 2.495 16 G HA2 0.714 4.674 3.960 -0.000 0.000 0.318 16 G HA3 0.714 4.674 3.960 -0.000 0.000 0.318 16 G C -1.219 173.906 174.900 0.374 0.000 1.257 16 G CA -0.766 44.662 45.100 0.548 0.000 0.962 16 G HN 0.690 nan 8.290 nan 0.000 0.483 17 L N 1.963 123.361 121.223 0.293 0.000 2.333 17 L HA 0.272 4.612 4.340 -0.000 0.000 0.280 17 L C 1.638 178.662 176.870 0.256 0.000 1.004 17 L CA -0.838 54.146 54.840 0.241 0.000 0.820 17 L CB 2.163 44.346 42.059 0.205 0.000 1.247 17 L HN 0.741 nan 8.230 nan 0.000 0.416 18 S N 1.719 117.555 115.700 0.226 0.000 2.402 18 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 18 S C 0.656 175.344 174.600 0.147 0.000 1.021 18 S CA 0.693 59.015 58.200 0.203 0.000 0.974 18 S CB 0.009 63.350 63.200 0.235 0.000 0.800 18 S HN 0.613 nan 8.310 nan 0.000 0.484 19 K N 1.318 121.785 120.400 0.111 0.000 2.541 19 K HA 0.434 4.754 4.320 -0.000 0.000 0.250 19 K C -1.454 175.183 176.600 0.062 0.000 0.950 19 K CA -0.571 55.733 56.287 0.028 0.000 0.805 19 K CB 1.710 34.204 32.500 -0.010 0.000 1.166 19 K HN 0.673 nan 8.250 nan 0.000 0.430 20 H N -1.046 118.045 119.070 0.035 0.000 2.928 20 H HA 0.555 5.111 4.556 -0.000 0.000 0.371 20 H C -0.373 174.965 175.328 0.017 0.000 1.186 20 H CA -1.091 54.973 56.048 0.027 0.000 1.134 20 H CB 0.832 30.618 29.762 0.040 0.000 1.824 20 H HN 0.222 nan 8.280 nan 0.000 0.554 21 V N 0.056 120.066 119.914 0.159 0.000 3.214 21 V HA 0.235 4.355 4.120 -0.000 0.000 0.306 21 V C 1.397 177.625 176.094 0.223 0.000 1.078 21 V CA -0.243 62.112 62.300 0.091 0.000 1.077 21 V CB 1.373 33.232 31.823 0.061 0.000 1.121 21 V HN 1.042 nan 8.190 nan 0.000 0.468 22 E N 0.967 121.232 120.200 0.110 0.000 2.070 22 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 22 E C 1.636 178.304 176.600 0.114 0.000 1.004 22 E CA 2.467 58.944 56.400 0.127 0.000 0.805 22 E CB -0.330 29.405 29.700 0.058 0.000 0.744 22 E HN 0.914 nan 8.360 nan 0.000 0.451 23 D N -0.231 120.209 120.400 0.066 0.000 2.087 23 D HA -0.116 4.524 4.640 -0.000 0.000 0.192 23 D C 0.261 176.564 176.300 0.005 0.000 0.993 23 D CA 0.994 55.009 54.000 0.025 0.000 0.828 23 D CB -0.256 40.550 40.800 0.010 0.000 0.968 23 D HN 0.048 nan 8.370 nan 0.000 0.448 24 V N 5.002 124.932 119.914 0.027 0.000 2.452 24 V HA -0.006 4.114 4.120 -0.000 0.000 0.286 24 V C -1.884 174.095 176.094 -0.191 0.000 0.995 24 V CA -0.536 61.749 62.300 -0.025 0.000 1.116 24 V CB 0.012 31.860 31.823 0.042 0.000 0.954 24 V HN 0.081 nan 8.190 nan 0.000 0.473 25 P HA 0.152 nan 4.420 nan 0.000 0.271 25 P C 0.550 177.614 177.300 -0.393 0.000 1.216 25 P CA -0.107 62.799 63.100 -0.322 0.000 0.776 25 P CB 1.435 33.028 31.700 -0.179 0.000 0.881 26 A N 3.845 126.345 122.820 -0.533 0.000 1.902 26 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 26 A C 0.786 178.433 177.584 0.105 0.000 1.181 26 A CA 1.250 53.177 52.037 -0.183 0.000 0.623 26 A CB -0.800 18.231 19.000 0.050 0.000 0.818 26 A HN 0.584 nan 8.150 nan 0.000 0.443 27 F N -0.593 119.322 119.950 -0.058 0.000 2.495 27 F HA 0.617 5.144 4.527 -0.000 0.000 0.327 27 F C -0.394 175.371 175.800 -0.057 0.000 1.103 27 F CA -0.802 57.187 58.000 -0.019 0.000 0.949 27 F CB 1.591 40.601 39.000 0.017 0.000 1.142 27 F HN 0.147 nan 8.300 nan 0.000 0.457 28 Q N 3.940 123.276 119.800 -0.773 0.000 2.305 28 Q HA 0.770 5.110 4.340 -0.000 0.000 0.271 28 Q C -1.607 173.925 176.000 -0.779 0.000 1.046 28 Q CA -1.038 54.427 55.803 -0.563 0.000 0.798 28 Q CB 2.347 30.897 28.738 -0.312 0.000 1.286 28 Q HN 0.819 nan 8.270 nan 0.000 0.435 29 A N 2.323 124.862 122.820 -0.468 0.000 2.386 29 A HA 0.905 5.225 4.320 -0.000 0.000 0.311 29 A C -1.642 175.717 177.584 -0.374 0.000 1.068 29 A CA -0.549 51.313 52.037 -0.292 0.000 0.743 29 A CB 0.886 19.806 19.000 -0.133 0.000 1.258 29 A HN 0.546 nan 8.150 nan 0.000 0.429 30 L N -0.638 120.373 121.223 -0.353 0.000 2.505 30 L HA 0.937 5.277 4.340 -0.000 0.000 0.259 30 L C -0.278 176.290 176.870 -0.503 0.000 0.952 30 L CA -0.381 54.066 54.840 -0.656 0.000 0.840 30 L CB 1.420 43.201 42.059 -0.463 0.000 1.358 30 L HN 0.952 nan 8.230 nan 0.000 0.409 31 G N 0.759 109.103 108.800 -0.761 0.000 2.448 31 G HA2 0.776 4.736 3.960 -0.000 0.000 0.324 31 G HA3 0.776 4.736 3.960 -0.000 0.000 0.324 31 G C -1.264 173.178 174.900 -0.763 0.000 1.203 31 G CA -0.673 44.058 45.100 -0.615 0.000 0.954 31 G HN 0.743 nan 8.290 nan 0.000 0.480 32 S N -0.380 115.160 115.700 -0.266 0.000 2.569 32 S HA 0.623 5.093 4.470 -0.000 0.000 0.280 32 S C -0.899 173.839 174.600 0.230 0.000 1.111 32 S CA -0.516 57.694 58.200 0.017 0.000 0.887 32 S CB 1.760 64.946 63.200 -0.024 0.000 1.095 32 S HN 0.492 nan 8.310 nan 0.000 0.476 33 L N 3.031 124.382 121.223 0.213 0.000 2.343 33 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 33 L C 0.140 177.168 176.870 0.263 0.000 0.996 33 L CA -0.428 54.515 54.840 0.171 0.000 0.831 33 L CB 1.031 43.127 42.059 0.062 0.000 1.232 33 L HN 0.708 nan 8.230 nan 0.000 0.413 34 N N 1.829 120.674 118.700 0.242 0.000 1.192 34 N HA -0.308 4.432 4.740 -0.000 0.000 0.127 34 N C 0.631 176.272 175.510 0.220 0.000 0.811 34 N CA 1.869 55.061 53.050 0.238 0.000 0.897 34 N CB -0.538 38.136 38.487 0.312 0.000 1.110 34 N HN 0.887 nan 8.380 nan 0.000 0.573 35 D N 1.092 121.657 120.400 0.275 0.000 2.355 35 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 35 D C 0.578 177.037 176.300 0.264 0.000 1.004 35 D CA 0.612 54.774 54.000 0.269 0.000 0.880 35 D CB -0.203 40.814 40.800 0.363 0.000 0.911 35 D HN 0.486 nan 8.370 nan 0.000 0.528 36 L N 0.349 121.766 121.223 0.322 0.000 2.322 36 L HA 0.376 4.716 4.340 -0.000 0.000 0.279 36 L C -0.170 176.812 176.870 0.187 0.000 1.036 36 L CA -1.038 53.991 54.840 0.315 0.000 0.807 36 L CB 1.445 43.832 42.059 0.546 0.000 1.226 36 L HN -0.296 nan 8.230 nan 0.000 0.433 37 Q N 1.737 121.594 119.800 0.096 0.000 2.294 37 Q HA 0.204 4.544 4.340 -0.000 0.000 0.257 37 Q C 0.102 176.044 176.000 -0.097 0.000 0.955 37 Q CA -0.119 55.625 55.803 -0.097 0.000 0.936 37 Q CB 0.853 29.501 28.738 -0.150 0.000 1.188 37 Q HN 0.549 nan 8.270 nan 0.000 0.420 38 F N 0.923 120.633 119.950 -0.400 0.000 2.731 38 F HA 0.453 4.980 4.527 0.000 0.000 0.298 38 F C -0.095 175.610 175.800 -0.159 0.000 1.106 38 F CA -0.811 56.841 58.000 -0.580 0.000 1.329 38 F CB 0.395 38.410 39.000 -1.641 0.000 1.100 38 F HN 0.350 nan 8.300 nan 0.000 0.592 39 F N 1.336 120.785 119.950 -0.835 0.000 2.770 39 F HA 0.666 5.193 4.527 -0.000 0.000 0.313 39 F C -1.212 174.299 175.800 -0.482 0.000 1.154 39 F CA -1.893 55.734 58.000 -0.621 0.000 0.923 39 F CB 0.990 39.615 39.000 -0.626 0.000 1.301 39 F HN 0.077 nan 8.300 nan 0.000 0.449 40 R N 1.843 121.779 120.500 -0.939 0.000 2.846 40 R HA 0.832 5.172 4.340 -0.000 0.000 0.263 40 R C -2.356 173.715 176.300 -0.382 0.000 1.080 40 R CA -0.999 54.573 56.100 -0.879 0.000 0.961 40 R CB 2.389 32.414 30.300 -0.459 0.000 1.231 40 R HN 1.230 nan 8.270 nan 0.000 0.465 41 Y N 0.909 120.988 120.300 -0.368 0.000 2.452 41 Y HA 0.291 4.841 4.550 -0.000 0.000 0.323 41 Y C -2.430 173.395 175.900 -0.125 0.000 1.244 41 Y CA -0.798 57.231 58.100 -0.118 0.000 1.158 41 Y CB 1.247 39.760 38.460 0.089 0.000 1.332 41 Y HN 1.090 nan 8.280 nan 0.000 0.456 42 N N 0.801 119.201 118.700 -0.500 0.000 2.357 42 N HA 0.435 5.175 4.740 -0.000 0.000 0.284 42 N C -0.079 175.183 175.510 -0.413 0.000 1.236 42 N CA -0.318 52.556 53.050 -0.293 0.000 0.774 42 N CB 1.833 40.191 38.487 -0.215 0.000 1.534 42 N HN 0.482 nan 8.380 nan 0.000 0.478 43 S N -0.381 115.279 115.700 -0.067 0.000 2.469 43 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 43 S C 1.362 175.902 174.600 -0.101 0.000 0.998 43 S CA 0.962 59.152 58.200 -0.016 0.000 0.957 43 S CB -0.332 62.925 63.200 0.096 0.000 0.764 43 S HN 0.694 nan 8.310 nan 0.000 0.514 44 K N 1.270 121.584 120.400 -0.143 0.000 2.020 44 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 44 K C 1.131 177.654 176.600 -0.129 0.000 1.038 44 K CA 1.445 57.665 56.287 -0.111 0.000 0.947 44 K CB -0.180 32.259 32.500 -0.102 0.000 0.744 44 K HN 0.253 nan 8.250 nan 0.000 0.442 45 D N 0.431 120.722 120.400 -0.182 0.000 2.317 45 D HA -0.052 4.588 4.640 -0.000 0.000 0.211 45 D C 0.259 176.434 176.300 -0.209 0.000 0.966 45 D CA 0.379 54.279 54.000 -0.166 0.000 0.876 45 D CB 0.021 40.723 40.800 -0.163 0.000 0.927 45 D HN 0.129 nan 8.370 nan 0.000 0.519 46 R N -0.063 120.212 120.500 -0.375 0.000 3.610 46 R HA -0.147 4.193 4.340 -0.000 0.000 0.274 46 R C -0.675 175.490 176.300 -0.224 0.000 1.123 46 R CA 0.758 56.614 56.100 -0.407 0.000 0.747 46 R CB -0.959 29.290 30.300 -0.086 0.000 1.149 46 R HN 0.002 nan 8.270 nan 0.000 0.471 47 K N -0.457 119.768 120.400 -0.293 0.000 2.397 47 K HA 0.344 4.664 4.320 -0.000 0.000 0.253 47 K C -0.566 176.122 176.600 0.146 0.000 0.932 47 K CA -0.685 55.611 56.287 0.015 0.000 0.795 47 K CB 2.170 34.666 32.500 -0.007 0.000 1.159 47 K HN -0.083 nan 8.250 nan 0.000 0.424 48 S N 2.929 118.836 115.700 0.345 0.000 2.405 48 S HA 0.190 4.660 4.470 -0.000 0.000 0.291 48 S C -0.295 174.292 174.600 -0.022 0.000 1.137 48 S CA -0.388 58.029 58.200 0.362 0.000 1.061 48 S CB 0.252 63.731 63.200 0.464 0.000 1.001 48 S HN 0.286 nan 8.310 nan 0.000 0.507 49 Q N 4.153 123.861 119.800 -0.153 0.000 2.333 49 Q HA 0.413 4.753 4.340 -0.000 0.000 0.267 49 Q C -2.409 173.266 176.000 -0.542 0.000 1.012 49 Q CA -2.330 53.238 55.803 -0.392 0.000 0.824 49 Q CB 1.936 30.550 28.738 -0.207 0.000 1.290 49 Q HN 0.354 nan 8.270 nan 0.000 0.449 50 P HA 0.107 nan 4.420 nan 0.000 0.272 50 P C -0.850 176.384 177.300 -0.109 0.000 1.240 50 P CA 0.100 62.952 63.100 -0.413 0.000 0.791 50 P CB 1.087 32.691 31.700 -0.159 0.000 0.978 51 M N -0.645 118.996 119.600 0.069 0.000 2.716 51 M HA 0.442 4.922 4.480 -0.000 0.000 0.278 51 M C 0.922 177.372 176.300 0.249 0.000 1.281 51 M CA -0.314 55.038 55.300 0.088 0.000 0.814 51 M CB 1.896 34.488 32.600 -0.013 0.000 1.719 51 M HN 0.676 nan 8.290 nan 0.000 0.457 52 G N 0.778 109.669 108.800 0.152 0.000 2.672 52 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.324 52 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.324 52 G C 0.480 175.446 174.900 0.110 0.000 1.286 52 G CA 0.789 45.978 45.100 0.148 0.000 1.004 52 G HN 0.717 nan 8.290 nan 0.000 0.548 53 L N -0.633 120.601 121.223 0.018 0.000 2.362 53 L HA 0.032 4.372 4.340 -0.000 0.000 0.219 53 L C 2.658 179.407 176.870 -0.201 0.000 1.134 53 L CA 1.065 55.785 54.840 -0.199 0.000 0.807 53 L CB -0.324 41.464 42.059 -0.452 0.000 0.927 53 L HN 0.557 nan 8.230 nan 0.000 0.447 54 W N 0.609 121.954 121.300 0.075 0.000 2.800 54 W HA 0.020 4.680 4.660 -0.000 0.000 0.249 54 W C 2.310 178.904 176.519 0.125 0.000 1.294 54 W CA 0.160 57.576 57.345 0.119 0.000 1.402 54 W CB -0.250 29.323 29.460 0.188 0.000 1.126 54 W HN 0.210 nan 8.180 nan 0.000 0.652 55 R N 0.455 121.100 120.500 0.242 0.000 2.159 55 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 55 R C 1.794 178.177 176.300 0.138 0.000 1.131 55 R CA 1.177 57.371 56.100 0.157 0.000 0.982 55 R CB -0.130 30.220 30.300 0.083 0.000 0.868 55 R HN 0.337 nan 8.270 nan 0.000 0.453 56 Q N -0.197 119.665 119.800 0.103 0.000 2.319 56 Q HA 0.122 4.462 4.340 -0.000 0.000 0.209 56 Q C -0.184 175.876 176.000 0.100 0.000 0.884 56 Q CA 0.021 55.871 55.803 0.078 0.000 0.938 56 Q CB 1.088 29.841 28.738 0.026 0.000 1.098 56 Q HN 0.054 nan 8.270 nan 0.000 0.517 57 V N 2.357 122.359 119.914 0.146 0.000 2.488 57 V HA 0.094 4.214 4.120 -0.000 0.000 0.277 57 V C 0.029 176.252 176.094 0.215 0.000 1.046 57 V CA 0.159 62.566 62.300 0.178 0.000 0.986 57 V CB 0.947 32.902 31.823 0.220 0.000 0.989 57 V HN 0.157 nan 8.190 nan 0.000 0.475 58 E N 2.514 122.826 120.200 0.186 0.000 2.256 58 E HA 0.648 4.998 4.350 -0.000 0.000 0.267 58 E C 0.890 177.577 176.600 0.144 0.000 0.892 58 E CA -0.138 56.347 56.400 0.140 0.000 0.775 58 E CB 1.842 31.613 29.700 0.118 0.000 1.207 58 E HN 0.834 nan 8.360 nan 0.000 0.420 59 G N 1.611 110.411 108.800 -0.000 0.000 2.225 59 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.254 59 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.254 59 G C 0.873 175.491 174.900 -0.470 0.000 0.988 59 G CA 0.694 45.778 45.100 -0.026 0.000 0.625 59 G HN 0.596 nan 8.290 nan 0.000 0.527 60 M N -0.221 118.907 119.600 -0.787 0.000 2.099 60 M HA 0.239 4.719 4.480 -0.000 0.000 0.262 60 M C 0.896 176.748 176.300 -0.746 0.000 1.067 60 M CA 2.321 56.857 55.300 -1.273 0.000 1.124 60 M CB 0.095 32.268 32.600 -0.712 0.000 1.353 60 M HN 0.261 nan 8.290 nan 0.000 0.410 61 E N 0.193 119.903 120.200 -0.817 0.000 2.366 61 E HA 0.177 4.527 4.350 -0.000 0.000 0.278 61 E C -1.771 174.206 176.600 -1.039 0.000 0.923 61 E CA -0.651 55.191 56.400 -0.930 0.000 0.761 61 E CB 1.402 30.315 29.700 -1.312 0.000 1.231 61 E HN 0.089 nan 8.360 nan 0.000 0.443 62 D N 3.347 123.388 120.400 -0.598 0.000 2.453 62 D HA 0.087 4.727 4.640 -0.000 0.000 0.223 62 D C 0.227 176.396 176.300 -0.218 0.000 1.183 62 D CA -0.142 53.653 54.000 -0.341 0.000 0.933 62 D CB -0.057 40.649 40.800 -0.157 0.000 1.038 62 D HN 0.545 nan 8.370 nan 0.000 0.513 63 W N 2.979 124.292 121.300 0.022 0.000 2.392 63 W HA -0.122 4.538 4.660 0.000 0.000 0.279 63 W C 2.092 178.648 176.519 0.061 0.000 1.225 63 W CA -0.070 57.303 57.345 0.046 0.000 1.233 63 W CB 0.243 29.742 29.460 0.065 0.000 1.122 63 W HN 0.312 nan 8.180 nan 0.000 0.561 64 K N 0.359 120.904 120.400 0.242 0.000 2.001 64 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 64 K C 2.012 178.691 176.600 0.132 0.000 1.048 64 K CA 1.489 57.876 56.287 0.167 0.000 0.932 64 K CB -0.615 31.950 32.500 0.108 0.000 0.715 64 K HN 0.148 nan 8.250 nan 0.000 0.437 65 Q N 1.227 121.077 119.800 0.084 0.000 2.170 65 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 65 Q C 1.519 177.560 176.000 0.069 0.000 0.976 65 Q CA 1.870 57.705 55.803 0.054 0.000 0.858 65 Q CB 0.000 28.744 28.738 0.010 0.000 0.907 65 Q HN 0.216 nan 8.270 nan 0.000 0.433 66 D N -0.575 119.890 120.400 0.107 0.000 2.117 66 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 66 D C 1.783 178.169 176.300 0.145 0.000 0.982 66 D CA 1.392 55.466 54.000 0.124 0.000 0.828 66 D CB -0.020 40.909 40.800 0.215 0.000 0.967 66 D HN 0.154 nan 8.370 nan 0.000 0.464 67 S N -0.204 115.631 115.700 0.225 0.000 2.402 67 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 67 S C 1.810 176.520 174.600 0.183 0.000 1.030 67 S CA 0.907 59.273 58.200 0.278 0.000 1.003 67 S CB -0.235 63.132 63.200 0.279 0.000 0.813 67 S HN 0.357 nan 8.310 nan 0.000 0.477 68 Q N 0.296 120.162 119.800 0.109 0.000 2.123 68 Q HA 0.093 4.432 4.340 -0.000 0.000 0.199 68 Q C 2.277 178.284 176.000 0.012 0.000 0.966 68 Q CA 0.630 56.469 55.803 0.061 0.000 0.845 68 Q CB -0.711 28.053 28.738 0.045 0.000 0.907 68 Q HN 0.479 nan 8.270 nan 0.000 0.439 69 L N 1.275 122.498 121.223 0.000 0.000 2.046 69 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 69 L C 2.044 178.855 176.870 -0.097 0.000 1.077 69 L CA 1.770 56.587 54.840 -0.037 0.000 0.747 69 L CB -0.508 41.537 42.059 -0.022 0.000 0.896 69 L HN 0.058 nan 8.230 nan 0.000 0.432 70 Q N -0.080 119.616 119.800 -0.174 0.000 2.079 70 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 70 Q C 2.300 178.062 176.000 -0.397 0.000 0.974 70 Q CA 1.549 57.081 55.803 -0.452 0.000 0.840 70 Q CB -0.546 27.496 28.738 -1.160 0.000 0.898 70 Q HN 0.394 nan 8.270 nan 0.000 0.430 71 K N 1.218 121.529 120.400 -0.149 0.000 2.113 71 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 71 K C 1.817 178.357 176.600 -0.101 0.000 1.047 71 K CA 1.474 57.757 56.287 -0.008 0.000 0.928 71 K CB -0.555 31.992 32.500 0.079 0.000 0.716 71 K HN 0.165 nan 8.250 nan 0.000 0.446 72 A N 1.076 123.836 122.820 -0.101 0.000 1.832 72 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 72 A C 2.076 179.581 177.584 -0.132 0.000 1.200 72 A CA 1.639 53.620 52.037 -0.093 0.000 0.610 72 A CB -0.537 18.420 19.000 -0.071 0.000 0.842 72 A HN 0.281 nan 8.150 nan 0.000 0.444 73 R N -0.168 120.243 120.500 -0.148 0.000 2.113 73 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 73 R C 2.154 178.288 176.300 -0.275 0.000 1.142 73 R CA 1.711 57.741 56.100 -0.118 0.000 0.953 73 R CB -0.916 29.353 30.300 -0.050 0.000 0.860 73 R HN 0.852 nan 8.270 nan 0.000 0.438 74 E N 1.008 120.846 120.200 -0.603 0.000 2.033 74 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 74 E C 1.419 177.758 176.600 -0.434 0.000 1.011 74 E CA 1.839 57.614 56.400 -1.043 0.000 0.815 74 E CB -0.018 29.188 29.700 -0.825 0.000 0.755 74 E HN 0.227 nan 8.360 nan 0.000 0.451 75 D N 0.400 120.660 120.400 -0.232 0.000 2.133 75 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 75 D C 2.121 178.391 176.300 -0.051 0.000 1.001 75 D CA 1.483 55.422 54.000 -0.103 0.000 0.844 75 D CB -0.337 40.421 40.800 -0.070 0.000 0.944 75 D HN 0.371 nan 8.370 nan 0.000 0.447 76 I N -0.140 120.405 120.570 -0.043 0.000 2.163 76 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 76 I C 2.336 178.507 176.117 0.090 0.000 1.081 76 I CA 0.623 61.925 61.300 0.005 0.000 1.353 76 I CB -0.356 37.636 38.000 -0.013 0.000 1.054 76 I HN -0.124 nan 8.210 nan 0.000 0.407 77 F N 1.503 121.459 119.950 0.011 0.000 2.065 77 F HA -0.308 4.219 4.527 -0.000 0.000 0.298 77 F C 2.598 178.482 175.800 0.139 0.000 1.112 77 F CA 1.843 59.948 58.000 0.175 0.000 1.212 77 F CB -0.134 39.053 39.000 0.311 0.000 0.975 77 F HN -0.058 nan 8.300 nan 0.000 0.476 78 M N 0.081 119.846 119.600 0.274 0.000 2.159 78 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 78 M C 2.186 178.525 176.300 0.064 0.000 1.063 78 M CA 1.534 56.949 55.300 0.193 0.000 1.110 78 M CB -1.541 31.147 32.600 0.147 0.000 1.374 78 M HN 0.364 nan 8.290 nan 0.000 0.411 79 E N -0.271 119.945 120.200 0.028 0.000 2.106 79 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 79 E C 1.666 178.239 176.600 -0.044 0.000 0.984 79 E CA 1.564 57.962 56.400 -0.002 0.000 0.806 79 E CB 0.214 29.910 29.700 -0.006 0.000 0.750 79 E HN 0.423 nan 8.360 nan 0.000 0.458 80 T N 1.849 116.357 114.554 -0.076 0.000 2.708 80 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 80 T C 1.790 176.353 174.700 -0.229 0.000 1.037 80 T CA 1.200 63.201 62.100 -0.164 0.000 1.146 80 T CB -0.316 68.439 68.868 -0.188 0.000 0.865 80 T HN 0.137 nan 8.240 nan 0.000 0.435 81 L N 1.801 122.904 121.223 -0.199 0.000 2.042 81 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 81 L C 2.293 179.133 176.870 -0.050 0.000 1.076 81 L CA 1.933 56.701 54.840 -0.119 0.000 0.749 81 L CB -0.722 41.351 42.059 0.023 0.000 0.893 81 L HN 0.124 nan 8.230 nan 0.000 0.432 82 K N -0.613 119.777 120.400 -0.016 0.000 1.991 82 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 82 K C 1.792 178.376 176.600 -0.027 0.000 1.049 82 K CA 2.046 58.338 56.287 0.009 0.000 0.932 82 K CB -0.351 32.157 32.500 0.014 0.000 0.717 82 K HN 0.432 nan 8.250 nan 0.000 0.441 83 D N 1.001 121.358 120.400 -0.072 0.000 2.103 83 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 83 D C 2.095 178.333 176.300 -0.103 0.000 0.997 83 D CA 1.637 55.584 54.000 -0.087 0.000 0.833 83 D CB -0.436 40.287 40.800 -0.128 0.000 0.961 83 D HN 0.336 nan 8.370 nan 0.000 0.447 84 I N 0.892 121.335 120.570 -0.212 0.000 2.113 84 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 84 I C 2.579 178.632 176.117 -0.106 0.000 1.064 84 I CA 0.880 62.005 61.300 -0.292 0.000 1.320 84 I CB -0.415 37.145 38.000 -0.732 0.000 1.028 84 I HN -0.100 nan 8.210 nan 0.000 0.406 85 V N 0.412 120.288 119.914 -0.063 0.000 2.392 85 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 85 V C 2.455 178.602 176.094 0.090 0.000 1.059 85 V CA 1.919 64.260 62.300 0.069 0.000 1.051 85 V CB -0.658 31.248 31.823 0.139 0.000 0.658 85 V HN 0.367 nan 8.190 nan 0.000 0.455 86 E N -0.709 119.519 120.200 0.047 0.000 2.077 86 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 86 E C 1.950 178.557 176.600 0.011 0.000 0.989 86 E CA 1.488 57.905 56.400 0.030 0.000 0.800 86 E CB -0.542 29.163 29.700 0.009 0.000 0.746 86 E HN 0.709 nan 8.360 nan 0.000 0.452 87 Y N -0.211 120.005 120.300 -0.139 0.000 2.069 87 Y HA -0.306 4.244 4.550 -0.000 0.000 0.278 87 Y C 1.371 177.066 175.900 -0.342 0.000 1.175 87 Y CA 1.890 59.822 58.100 -0.278 0.000 1.134 87 Y CB -0.432 37.777 38.460 -0.418 0.000 0.965 87 Y HN 0.146 nan 8.280 nan 0.000 0.498 88 Y N 1.333 121.648 120.300 0.024 0.000 2.465 88 Y HA 0.058 4.608 4.550 -0.000 0.000 0.311 88 Y C 0.470 176.346 175.900 -0.040 0.000 1.204 88 Y CA 0.311 58.393 58.100 -0.030 0.000 1.272 88 Y CB -0.834 37.664 38.460 0.064 0.000 1.083 88 Y HN 0.198 nan 8.280 nan 0.000 0.508 89 N N 1.376 120.084 118.700 0.013 0.000 2.725 89 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 89 N C -0.449 175.114 175.510 0.088 0.000 1.031 89 N CA 1.291 54.354 53.050 0.022 0.000 0.720 89 N CB -0.975 37.501 38.487 -0.019 0.000 0.930 89 N HN 0.485 nan 8.380 nan 0.000 0.543 90 D N -0.930 119.551 120.400 0.135 0.000 2.760 90 D HA 0.124 4.764 4.640 -0.000 0.000 0.314 90 D C 1.197 177.617 176.300 0.200 0.000 1.464 90 D CA 0.462 54.576 54.000 0.190 0.000 0.797 90 D CB -0.032 40.958 40.800 0.316 0.000 1.149 90 D HN 0.187 nan 8.370 nan 0.000 0.455 91 S N -0.108 115.672 115.700 0.134 0.000 2.444 91 S HA -0.270 4.200 4.470 -0.000 0.000 0.244 91 S C 1.300 175.970 174.600 0.117 0.000 1.025 91 S CA 1.174 59.445 58.200 0.119 0.000 0.995 91 S CB -0.332 62.911 63.200 0.072 0.000 0.781 91 S HN 0.251 nan 8.310 nan 0.000 0.496 92 N N 1.329 120.091 118.700 0.103 0.000 2.538 92 N HA 0.439 5.179 4.740 -0.000 0.000 0.291 92 N C -0.166 175.381 175.510 0.062 0.000 1.323 92 N CA 0.181 53.273 53.050 0.070 0.000 0.934 92 N CB 0.494 39.007 38.487 0.044 0.000 1.255 92 N HN 0.499 nan 8.380 nan 0.000 0.509 93 G N -1.501 107.355 108.800 0.094 0.000 2.630 93 G HA2 0.418 4.378 3.960 -0.000 0.000 0.296 93 G HA3 0.418 4.378 3.960 -0.000 0.000 0.296 93 G C -1.053 173.743 174.900 -0.173 0.000 1.285 93 G CA -0.513 44.571 45.100 -0.026 0.000 0.958 93 G HN 0.160 nan 8.290 nan 0.000 0.479 94 S N 0.898 116.391 115.700 -0.346 0.000 2.439 94 S HA 0.474 4.944 4.470 -0.000 0.000 0.282 94 S C -0.571 173.669 174.600 -0.599 0.000 1.170 94 S CA -0.368 57.651 58.200 -0.302 0.000 1.054 94 S CB -0.035 63.060 63.200 -0.175 0.000 0.956 94 S HN 0.486 nan 8.310 nan 0.000 0.490 95 H N 0.818 119.914 119.070 0.044 0.000 2.946 95 H HA 0.611 5.167 4.556 -0.000 0.000 0.365 95 H C -0.936 174.413 175.328 0.036 0.000 1.197 95 H CA -0.622 55.421 56.048 -0.009 0.000 1.131 95 H CB 1.700 31.502 29.762 0.067 0.000 1.849 95 H HN 0.318 nan 8.280 nan 0.000 0.555 96 V N 2.246 122.219 119.914 0.098 0.000 2.789 96 V HA 0.304 4.424 4.120 -0.000 0.000 0.311 96 V C -0.791 175.432 176.094 0.215 0.000 1.073 96 V CA -0.807 61.584 62.300 0.153 0.000 0.921 96 V CB 2.612 34.496 31.823 0.101 0.000 1.009 96 V HN 0.404 nan 8.190 nan 0.000 0.426 97 L N 3.418 124.851 121.223 0.350 0.000 2.381 97 L HA 0.674 5.014 4.340 -0.000 0.000 0.274 97 L C -0.613 176.661 176.870 0.673 0.000 0.988 97 L CA 0.042 55.129 54.840 0.410 0.000 0.824 97 L CB 1.796 43.945 42.059 0.149 0.000 1.263 97 L HN 0.858 nan 8.230 nan 0.000 0.410 98 Q N 2.896 123.104 119.800 0.680 0.000 2.330 98 Q HA 0.757 5.097 4.340 -0.000 0.000 0.269 98 Q C -0.900 175.570 176.000 0.784 0.000 1.022 98 Q CA -0.709 55.512 55.803 0.697 0.000 0.796 98 Q CB 1.948 30.942 28.738 0.426 0.000 1.271 98 Q HN 0.921 nan 8.270 nan 0.000 0.450 99 G N 3.006 112.236 108.800 0.717 0.000 2.461 99 G HA2 0.687 4.647 3.960 -0.000 0.000 0.323 99 G HA3 0.687 4.647 3.960 -0.000 0.000 0.323 99 G C -1.174 173.867 174.900 0.235 0.000 1.229 99 G CA -0.593 44.738 45.100 0.385 0.000 0.941 99 G HN 0.596 nan 8.290 nan 0.000 0.477 100 R N 0.722 121.380 120.500 0.264 0.000 2.538 100 R HA 0.560 4.900 4.340 -0.000 0.000 0.292 100 R C -1.354 175.118 176.300 0.286 0.000 1.008 100 R CA -0.620 55.631 56.100 0.252 0.000 0.896 100 R CB 1.866 32.454 30.300 0.481 0.000 1.187 100 R HN 0.630 nan 8.270 nan 0.000 0.440 101 F N -0.721 119.098 119.950 -0.219 0.000 2.668 101 F HA 0.926 5.453 4.527 -0.000 0.000 0.309 101 F C -0.213 175.090 175.800 -0.829 0.000 1.117 101 F CA -0.943 56.591 58.000 -0.777 0.000 0.951 101 F CB 1.880 40.328 39.000 -0.921 0.000 1.323 101 F HN 0.669 nan 8.300 nan 0.000 0.451 102 G N -0.606 107.651 108.800 -0.905 0.000 2.315 102 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 102 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 102 G C -1.727 173.028 174.900 -0.241 0.000 1.300 102 G CA -0.307 44.564 45.100 -0.382 0.000 0.843 102 G HN 1.818 nan 8.290 nan 0.000 0.527 103 c N -1.284 117.312 118.600 -0.007 0.000 3.285 103 c HA 1.035 5.605 4.570 -0.000 0.000 0.320 103 c C -0.827 173.337 174.090 0.123 0.000 1.411 103 c CA -0.632 55.734 56.329 0.062 0.000 1.429 103 c CB 1.217 43.711 42.510 -0.027 0.000 1.812 103 c HN 1.366 nan 8.230 nan 0.000 0.454 104 E N 0.785 121.057 120.200 0.120 0.000 2.372 104 E HA 0.767 5.117 4.350 -0.000 0.000 0.279 104 E C -1.363 175.299 176.600 0.103 0.000 0.946 104 E CA -0.806 55.671 56.400 0.127 0.000 0.769 104 E CB 1.968 31.752 29.700 0.139 0.000 1.230 104 E HN 1.039 nan 8.360 nan 0.000 0.442 105 I N -1.659 118.983 120.570 0.121 0.000 2.785 105 I HA 0.712 4.882 4.170 -0.000 0.000 0.302 105 I C -1.052 175.133 176.117 0.114 0.000 1.069 105 I CA -0.862 60.503 61.300 0.108 0.000 1.045 105 I CB 2.356 40.422 38.000 0.110 0.000 1.236 105 I HN 0.731 nan 8.210 nan 0.000 0.429 106 E N 4.044 124.293 120.200 0.081 0.000 2.263 106 E HA 0.364 4.714 4.350 -0.000 0.000 0.268 106 E C -0.956 175.680 176.600 0.060 0.000 0.884 106 E CA -0.577 55.857 56.400 0.056 0.000 0.766 106 E CB 1.389 31.104 29.700 0.026 0.000 1.196 106 E HN 0.919 nan 8.360 nan 0.000 0.416 107 N N 4.436 123.178 118.700 0.070 0.000 2.754 107 N HA -0.274 4.466 4.740 -0.000 0.000 0.248 107 N C 0.063 175.613 175.510 0.065 0.000 1.093 107 N CA 0.626 53.713 53.050 0.062 0.000 0.699 107 N CB -0.924 37.586 38.487 0.038 0.000 1.016 107 N HN 0.851 nan 8.380 nan 0.000 0.552 108 N N -0.462 118.292 118.700 0.090 0.000 2.815 108 N HA -0.240 4.500 4.740 -0.000 0.000 0.247 108 N C -0.969 174.569 175.510 0.048 0.000 1.030 108 N CA 1.389 54.480 53.050 0.068 0.000 0.881 108 N CB -0.389 38.127 38.487 0.048 0.000 1.134 108 N HN 0.536 nan 8.380 nan 0.000 0.582 109 R N 0.879 121.410 120.500 0.050 0.000 2.437 109 R HA 0.285 4.625 4.340 -0.000 0.000 0.310 109 R C -0.330 175.996 176.300 0.042 0.000 0.955 109 R CA -0.419 55.703 56.100 0.038 0.000 0.851 109 R CB 1.428 31.747 30.300 0.031 0.000 1.161 109 R HN 0.056 nan 8.270 nan 0.000 0.446 110 S N 1.087 116.808 115.700 0.034 0.000 2.626 110 S HA -0.073 4.397 4.470 -0.000 0.000 0.303 110 S C 1.037 175.664 174.600 0.044 0.000 1.256 110 S CA 0.330 58.552 58.200 0.037 0.000 1.069 110 S CB 0.307 63.521 63.200 0.024 0.000 0.807 110 S HN 0.745 nan 8.310 nan 0.000 0.500 111 S N 2.063 117.797 115.700 0.056 0.000 2.701 111 S HA 0.579 5.049 4.470 -0.000 0.000 0.242 111 S C 0.519 175.162 174.600 0.072 0.000 1.025 111 S CA 0.043 58.277 58.200 0.057 0.000 1.016 111 S CB 0.543 63.775 63.200 0.052 0.000 0.977 111 S HN 1.084 nan 8.310 nan 0.000 0.546 112 G N -0.117 108.736 108.800 0.089 0.000 2.337 112 G HA2 0.631 4.591 3.960 -0.000 0.000 0.298 112 G HA3 0.631 4.591 3.960 -0.000 0.000 0.298 112 G C -1.417 173.578 174.900 0.159 0.000 1.335 112 G CA -0.049 45.126 45.100 0.124 0.000 0.875 112 G HN 1.269 nan 8.290 nan 0.000 0.579 113 A N -1.202 121.759 122.820 0.235 0.000 2.549 113 A HA 1.032 5.352 4.320 -0.000 0.000 0.291 113 A C -1.352 176.491 177.584 0.431 0.000 1.034 113 A CA 0.153 52.347 52.037 0.262 0.000 0.655 113 A CB 0.829 19.910 19.000 0.134 0.000 1.299 113 A HN 2.478 nan 8.150 nan 0.000 0.427 114 F N -2.648 117.449 119.950 0.245 0.000 2.713 114 F HA 0.906 5.433 4.527 -0.000 0.000 0.311 114 F C -1.827 174.257 175.800 0.475 0.000 1.141 114 F CA -1.192 56.999 58.000 0.318 0.000 0.939 114 F CB 1.215 40.367 39.000 0.254 0.000 1.325 114 F HN 0.873 nan 8.300 nan 0.000 0.453 115 W N 3.528 125.069 121.300 0.402 0.000 3.268 115 W HA 0.563 5.223 4.660 -0.000 0.000 0.330 115 W C -2.006 174.816 176.519 0.506 0.000 1.074 115 W CA -1.206 56.360 57.345 0.367 0.000 1.263 115 W CB 2.055 31.673 29.460 0.264 0.000 1.250 115 W HN 0.922 nan 8.180 nan 0.000 0.425 116 K N 3.801 124.693 120.400 0.820 0.000 2.532 116 K HA 0.621 4.941 4.320 -0.000 0.000 0.265 116 K C -1.902 174.908 176.600 0.350 0.000 0.948 116 K CA -0.506 56.145 56.287 0.606 0.000 0.842 116 K CB 2.399 35.147 32.500 0.414 0.000 1.392 116 K HN 0.189 nan 8.250 nan 0.000 0.436 117 Y N 0.779 121.293 120.300 0.357 0.000 2.499 117 Y HA 0.450 5.000 4.550 -0.000 0.000 0.347 117 Y C -1.175 174.759 175.900 0.057 0.000 0.987 117 Y CA -0.583 57.737 58.100 0.367 0.000 1.044 117 Y CB 1.747 40.477 38.460 0.450 0.000 1.245 117 Y HN 0.372 nan 8.280 nan 0.000 0.461 118 Y N 1.704 122.326 120.300 0.537 0.000 2.326 118 Y HA 0.315 4.865 4.550 -0.000 0.000 0.329 118 Y C -1.119 175.001 175.900 0.367 0.000 0.973 118 Y CA -1.260 57.080 58.100 0.400 0.000 1.162 118 Y CB 1.076 39.698 38.460 0.271 0.000 1.147 118 Y HN 0.522 nan 8.280 nan 0.000 0.456 119 Y N 4.112 124.605 120.300 0.322 0.000 2.341 119 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 119 Y C 0.187 176.191 175.900 0.173 0.000 0.997 119 Y CA -1.197 56.997 58.100 0.157 0.000 1.149 119 Y CB 0.529 39.012 38.460 0.038 0.000 1.171 119 Y HN 0.737 nan 8.280 nan 0.000 0.494 120 D N 4.841 125.046 120.400 -0.324 0.000 2.697 120 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 120 D C 1.278 177.553 176.300 -0.042 0.000 1.167 120 D CA 1.808 55.651 54.000 -0.261 0.000 0.656 120 D CB -1.104 39.414 40.800 -0.470 0.000 1.025 120 D HN 1.149 nan 8.370 nan 0.000 0.419 121 G N -0.835 108.007 108.800 0.070 0.000 2.377 121 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.250 121 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.250 121 G C 0.554 175.568 174.900 0.190 0.000 1.039 121 G CA 0.954 46.109 45.100 0.092 0.000 0.625 121 G HN 0.543 nan 8.290 nan 0.000 0.526 122 K N 1.135 121.657 120.400 0.203 0.000 2.126 122 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 122 K C -0.601 176.199 176.600 0.334 0.000 1.007 122 K CA -0.598 55.826 56.287 0.228 0.000 0.928 122 K CB 0.484 33.093 32.500 0.180 0.000 1.013 122 K HN 0.131 nan 8.250 nan 0.000 0.473 123 D N 1.143 121.660 120.400 0.196 0.000 2.417 123 D HA -0.006 4.634 4.640 -0.000 0.000 0.250 123 D C -0.089 176.362 176.300 0.250 0.000 1.166 123 D CA 0.340 54.354 54.000 0.022 0.000 0.881 123 D CB 0.415 40.946 40.800 -0.447 0.000 1.164 123 D HN 0.417 nan 8.370 nan 0.000 0.467 124 Y N 3.120 123.547 120.300 0.211 0.000 2.347 124 Y HA 0.412 4.962 4.550 -0.000 0.000 0.274 124 Y C 0.185 176.283 175.900 0.330 0.000 1.124 124 Y CA 0.191 58.444 58.100 0.255 0.000 1.208 124 Y CB 0.482 39.056 38.460 0.191 0.000 1.142 124 Y HN 0.412 nan 8.280 nan 0.000 0.506 125 I N 0.545 121.387 120.570 0.453 0.000 2.894 125 I HA 0.321 4.491 4.170 -0.000 0.000 0.302 125 I C -1.607 174.908 176.117 0.664 0.000 1.188 125 I CA -0.746 60.747 61.300 0.321 0.000 1.014 125 I CB 2.239 40.263 38.000 0.041 0.000 1.242 125 I HN 0.287 nan 8.210 nan 0.000 0.430 126 E N 5.143 125.709 120.200 0.611 0.000 2.331 126 E HA 0.292 4.642 4.350 -0.000 0.000 0.275 126 E C -2.079 174.783 176.600 0.436 0.000 0.895 126 E CA -0.652 56.142 56.400 0.656 0.000 0.753 126 E CB 2.266 32.348 29.700 0.635 0.000 1.216 126 E HN 0.442 nan 8.360 nan 0.000 0.434 127 F N 4.049 123.963 119.950 -0.060 0.000 2.408 127 F HA 0.385 4.912 4.527 -0.000 0.000 0.344 127 F C -0.336 175.306 175.800 -0.263 0.000 1.112 127 F CA -0.651 56.923 58.000 -0.711 0.000 1.096 127 F CB 1.002 39.053 39.000 -1.582 0.000 1.129 127 F HN 0.356 nan 8.300 nan 0.000 0.486 128 N N 6.203 124.306 118.700 -0.996 0.000 2.558 128 N HA 0.086 4.826 4.740 -0.000 0.000 0.242 128 N C 0.519 175.421 175.510 -1.013 0.000 0.979 128 N CA -0.285 52.373 53.050 -0.653 0.000 0.931 128 N CB 1.017 39.278 38.487 -0.377 0.000 1.122 128 N HN 0.879 nan 8.380 nan 0.000 0.508 129 K N 2.132 122.158 120.400 -0.623 0.000 2.439 129 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 129 K C 0.112 176.618 176.600 -0.157 0.000 1.041 129 K CA 0.844 56.957 56.287 -0.290 0.000 0.970 129 K CB 0.344 32.956 32.500 0.187 0.000 0.773 129 K HN 0.231 nan 8.250 nan 0.000 0.479 130 E N 1.253 121.354 120.200 -0.165 0.000 2.285 130 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 130 E C 1.900 178.438 176.600 -0.103 0.000 0.997 130 E CA 0.464 56.810 56.400 -0.089 0.000 0.845 130 E CB -0.115 29.549 29.700 -0.060 0.000 0.782 130 E HN 0.440 nan 8.360 nan 0.000 0.491 131 I N 1.648 122.112 120.570 -0.176 0.000 2.141 131 I HA -0.073 4.097 4.170 -0.000 0.000 0.236 131 I C -0.929 175.137 176.117 -0.085 0.000 1.071 131 I CA 0.657 61.874 61.300 -0.138 0.000 1.345 131 I CB -1.234 36.654 38.000 -0.187 0.000 1.066 131 I HN 0.082 nan 8.210 nan 0.000 0.406 132 P HA 0.568 nan 4.420 nan 0.000 0.290 132 P C -1.151 176.016 177.300 -0.222 0.000 1.283 132 P CA -0.057 62.911 63.100 -0.219 0.000 0.869 132 P CB 2.608 34.315 31.700 0.013 0.000 1.100 133 A N 0.938 123.415 122.820 -0.572 0.000 2.481 133 A HA 0.469 4.789 4.320 -0.000 0.000 0.295 133 A C -2.173 175.164 177.584 -0.412 0.000 0.986 133 A CA -0.905 50.998 52.037 -0.223 0.000 0.617 133 A CB -0.082 18.882 19.000 -0.059 0.000 1.364 133 A HN 0.424 nan 8.150 nan 0.000 0.452 134 W N 0.113 121.449 121.300 0.059 0.000 2.381 134 W HA 0.567 5.227 4.660 -0.000 0.000 0.329 134 W C -0.167 176.290 176.519 -0.104 0.000 1.157 134 W CA -0.260 57.128 57.345 0.071 0.000 1.240 134 W CB 1.680 31.243 29.460 0.171 0.000 1.199 134 W HN 0.461 nan 8.180 nan 0.000 0.579 135 V N 4.875 124.823 119.914 0.058 0.000 2.384 135 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 135 V C -1.891 173.906 176.094 -0.495 0.000 1.020 135 V CA -2.213 59.937 62.300 -0.249 0.000 0.850 135 V CB 1.247 32.866 31.823 -0.339 0.000 0.987 135 V HN 0.289 nan 8.190 nan 0.000 0.436 136 P HA 0.478 nan 4.420 nan 0.000 0.284 136 P C -0.574 176.306 177.300 -0.700 0.000 1.258 136 P CA -0.234 62.544 63.100 -0.537 0.000 0.824 136 P CB 1.855 33.330 31.700 -0.375 0.000 1.038 137 F N -1.338 118.504 119.950 -0.180 0.000 2.754 137 F HA 0.216 4.743 4.527 -0.000 0.000 0.316 137 F C 0.961 176.699 175.800 -0.103 0.000 0.959 137 F CA 0.188 58.133 58.000 -0.092 0.000 1.148 137 F CB 0.221 39.201 39.000 -0.033 0.000 0.951 137 F HN 0.194 nan 8.300 nan 0.000 0.625 138 D N 2.262 122.634 120.400 -0.047 0.000 2.185 138 D HA 0.186 4.826 4.640 -0.000 0.000 0.247 138 D C -1.859 174.341 176.300 -0.167 0.000 1.027 138 D CA -2.132 51.840 54.000 -0.047 0.000 0.861 138 D CB 2.523 43.319 40.800 -0.007 0.000 1.202 138 D HN -0.143 nan 8.370 nan 0.000 0.453 139 P HA -0.226 nan 4.420 nan 0.000 0.215 139 P C 1.148 178.230 177.300 -0.363 0.000 1.163 139 P CA 1.639 64.676 63.100 -0.104 0.000 0.894 139 P CB 0.037 31.780 31.700 0.072 0.000 0.791 140 A N 0.508 123.020 122.820 -0.514 0.000 1.978 140 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 140 A C 2.509 179.730 177.584 -0.604 0.000 1.170 140 A CA 2.184 53.682 52.037 -0.898 0.000 0.636 140 A CB -1.556 17.023 19.000 -0.702 0.000 0.810 140 A HN 0.261 nan 8.150 nan 0.000 0.448 141 A N -0.892 121.444 122.820 -0.807 0.000 2.076 141 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 141 A C 2.038 179.258 177.584 -0.606 0.000 1.160 141 A CA 1.708 53.108 52.037 -1.062 0.000 0.653 141 A CB -0.482 17.770 19.000 -1.248 0.000 0.801 141 A HN 0.693 nan 8.150 nan 0.000 0.455 142 Q N -0.851 118.670 119.800 -0.465 0.000 2.079 142 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 142 Q C 1.876 177.687 176.000 -0.315 0.000 0.974 142 Q CA 1.210 56.816 55.803 -0.329 0.000 0.840 142 Q CB -0.167 28.422 28.738 -0.248 0.000 0.898 142 Q HN 0.610 nan 8.270 nan 0.000 0.430 143 I N 0.245 120.598 120.570 -0.361 0.000 2.202 143 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 143 I C 2.134 178.034 176.117 -0.362 0.000 1.091 143 I CA 1.508 62.624 61.300 -0.307 0.000 1.368 143 I CB -1.366 36.444 38.000 -0.317 0.000 1.058 143 I HN 0.207 nan 8.210 nan 0.000 0.410 144 T N 0.914 115.173 114.554 -0.493 0.000 2.746 144 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 144 T C 1.888 176.083 174.700 -0.841 0.000 1.039 144 T CA 1.845 63.484 62.100 -0.769 0.000 1.142 144 T CB -0.163 68.184 68.868 -0.867 0.000 0.866 144 T HN 0.243 nan 8.240 nan 0.000 0.444 145 K N 1.174 121.221 120.400 -0.589 0.000 2.063 145 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 145 K C 2.346 178.839 176.600 -0.178 0.000 1.048 145 K CA 1.541 57.620 56.287 -0.347 0.000 0.928 145 K CB -0.335 32.036 32.500 -0.216 0.000 0.713 145 K HN 0.081 nan 8.250 nan 0.000 0.442 146 Q N 0.992 120.683 119.800 -0.182 0.000 1.956 146 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 146 Q C 1.778 177.761 176.000 -0.029 0.000 0.998 146 Q CA 2.456 58.207 55.803 -0.087 0.000 0.855 146 Q CB -0.185 28.488 28.738 -0.108 0.000 0.928 146 Q HN 0.420 nan 8.270 nan 0.000 0.418 147 K N -0.973 119.376 120.400 -0.085 0.000 2.015 147 K HA -0.204 4.116 4.320 -0.000 0.000 0.216 147 K C 1.854 178.548 176.600 0.157 0.000 1.052 147 K CA 1.575 57.867 56.287 0.009 0.000 0.937 147 K CB -0.527 31.938 32.500 -0.059 0.000 0.719 147 K HN 0.328 nan 8.250 nan 0.000 0.446 148 W N 1.625 122.792 121.300 -0.222 0.000 2.480 148 W HA -0.108 4.552 4.660 -0.000 0.000 0.257 148 W C 0.578 177.126 176.519 0.048 0.000 1.235 148 W CA 0.809 57.980 57.345 -0.290 0.000 1.218 148 W CB -0.364 28.718 29.460 -0.631 0.000 1.131 148 W HN 0.269 nan 8.180 nan 0.000 0.606 149 E N -1.350 119.067 120.200 0.362 0.000 2.734 149 E HA 0.293 4.643 4.350 -0.000 0.000 0.211 149 E C 1.720 178.484 176.600 0.274 0.000 0.991 149 E CA 0.160 56.785 56.400 0.375 0.000 1.065 149 E CB 0.348 30.212 29.700 0.273 0.000 1.047 149 E HN -0.001 nan 8.360 nan 0.000 0.470 150 A N 1.282 124.323 122.820 0.368 0.000 1.940 150 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 150 A C 1.041 178.621 177.584 -0.008 0.000 1.176 150 A CA 1.241 53.404 52.037 0.210 0.000 0.631 150 A CB 0.119 19.313 19.000 0.324 0.000 0.814 150 A HN 0.073 nan 8.150 nan 0.000 0.446 151 E N -1.730 118.263 120.200 -0.345 0.000 2.238 151 E HA 0.328 4.678 4.350 -0.000 0.000 0.267 151 E C -2.219 174.133 176.600 -0.413 0.000 0.887 151 E CA -2.188 53.886 56.400 -0.543 0.000 0.769 151 E CB 1.245 30.348 29.700 -0.995 0.000 1.187 151 E HN -0.054 nan 8.360 nan 0.000 0.416 152 P HA -0.179 nan 4.420 nan 0.000 0.216 152 P C 1.411 178.660 177.300 -0.086 0.000 1.150 152 P CA 0.886 63.928 63.100 -0.098 0.000 0.843 152 P CB 0.261 31.921 31.700 -0.067 0.000 0.787 153 V N -1.447 118.361 119.914 -0.177 0.000 2.252 153 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 153 V C 2.140 178.269 176.094 0.059 0.000 1.056 153 V CA 2.005 64.252 62.300 -0.088 0.000 1.022 153 V CB -1.757 29.982 31.823 -0.140 0.000 0.641 153 V HN 0.008 nan 8.190 nan 0.000 0.445 154 Y N 1.267 121.590 120.300 0.040 0.000 1.997 154 Y HA -0.311 4.239 4.550 -0.000 0.000 0.265 154 Y C 2.763 178.704 175.900 0.068 0.000 1.193 154 Y CA 1.716 59.838 58.100 0.036 0.000 1.106 154 Y CB -1.942 36.546 38.460 0.047 0.000 0.940 154 Y HN 0.292 nan 8.280 nan 0.000 0.494 155 V N -1.263 118.843 119.914 0.320 0.000 2.392 155 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 155 V C 1.923 178.157 176.094 0.234 0.000 1.059 155 V CA 2.144 64.633 62.300 0.316 0.000 1.051 155 V CB -1.110 30.904 31.823 0.318 0.000 0.658 155 V HN 0.452 nan 8.190 nan 0.000 0.455 156 Q N 0.194 120.094 119.800 0.167 0.000 2.050 156 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 156 Q C 2.553 178.625 176.000 0.120 0.000 0.980 156 Q CA 2.105 57.985 55.803 0.128 0.000 0.840 156 Q CB -0.255 28.534 28.738 0.084 0.000 0.898 156 Q HN 0.642 nan 8.270 nan 0.000 0.424 157 R N 0.337 120.906 120.500 0.114 0.000 2.080 157 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 157 R C 2.375 178.737 176.300 0.103 0.000 1.137 157 R CA 1.277 57.437 56.100 0.101 0.000 0.943 157 R CB -0.566 29.794 30.300 0.099 0.000 0.846 157 R HN 0.232 nan 8.270 nan 0.000 0.431 158 A N 1.685 124.518 122.820 0.022 0.000 1.873 158 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 158 A C 2.110 179.722 177.584 0.046 0.000 1.193 158 A CA 1.915 53.885 52.037 -0.111 0.000 0.629 158 A CB -0.558 17.892 19.000 -0.917 0.000 0.826 158 A HN 0.304 nan 8.150 nan 0.000 0.447 159 K N -0.455 120.036 120.400 0.152 0.000 2.063 159 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 159 K C 2.169 178.874 176.600 0.176 0.000 1.048 159 K CA 1.427 57.886 56.287 0.288 0.000 0.928 159 K CB -0.381 32.277 32.500 0.263 0.000 0.713 159 K HN 0.391 nan 8.250 nan 0.000 0.442 160 A N 0.610 123.513 122.820 0.137 0.000 1.865 160 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 160 A C 2.077 179.706 177.584 0.075 0.000 1.191 160 A CA 1.711 53.804 52.037 0.093 0.000 0.623 160 A CB -1.103 17.950 19.000 0.088 0.000 0.826 160 A HN 0.608 nan 8.150 nan 0.000 0.444 161 Y N 0.735 121.047 120.300 0.020 0.000 2.053 161 Y HA -0.261 4.289 4.550 -0.000 0.000 0.277 161 Y C 2.006 177.892 175.900 -0.024 0.000 1.159 161 Y CA 2.161 60.243 58.100 -0.030 0.000 1.125 161 Y CB -0.563 37.852 38.460 -0.075 0.000 0.969 161 Y HN 0.225 nan 8.280 nan 0.000 0.492 162 L N -0.102 121.023 121.223 -0.164 0.000 2.017 162 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 162 L C 2.323 179.111 176.870 -0.136 0.000 1.073 162 L CA 1.982 56.705 54.840 -0.195 0.000 0.745 162 L CB -0.589 41.543 42.059 0.121 0.000 0.894 162 L HN 0.305 nan 8.230 nan 0.000 0.432 163 E N -0.614 119.564 120.200 -0.035 0.000 2.299 163 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 163 E C 1.500 178.070 176.600 -0.049 0.000 0.998 163 E CA 0.611 57.001 56.400 -0.018 0.000 0.851 163 E CB 0.301 30.020 29.700 0.030 0.000 0.795 163 E HN 0.582 nan 8.360 nan 0.000 0.492 164 E N 0.694 120.848 120.200 -0.076 0.000 2.538 164 E HA 0.012 4.362 4.350 -0.000 0.000 0.188 164 E C 1.813 178.342 176.600 -0.119 0.000 1.014 164 E CA -0.081 56.276 56.400 -0.071 0.000 1.140 164 E CB 0.245 29.927 29.700 -0.029 0.000 1.262 164 E HN 0.055 nan 8.360 nan 0.000 0.488 165 E N 0.932 121.045 120.200 -0.146 0.000 2.023 165 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 165 E C 2.242 178.685 176.600 -0.263 0.000 1.003 165 E CA 1.317 57.623 56.400 -0.157 0.000 0.809 165 E CB -0.364 29.311 29.700 -0.041 0.000 0.755 165 E HN 0.219 nan 8.360 nan 0.000 0.449 166 c N 1.701 119.974 118.600 -0.545 0.000 2.359 166 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 166 c C -0.254 173.699 174.090 -0.229 0.000 1.192 166 c CA 1.782 57.837 56.329 -0.456 0.000 1.759 166 c CB -1.303 40.815 42.510 -0.653 0.000 2.038 166 c HN 0.356 nan 8.230 nan 0.000 0.448 167 P HA -0.102 nan 4.420 nan 0.000 0.216 167 P C 1.497 178.725 177.300 -0.120 0.000 1.150 167 P CA 3.081 66.114 63.100 -0.112 0.000 0.843 167 P CB -0.317 31.337 31.700 -0.076 0.000 0.787 168 A N 0.075 122.815 122.820 -0.133 0.000 1.883 168 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 168 A C 2.415 179.885 177.584 -0.190 0.000 1.186 168 A CA 2.741 54.702 52.037 -0.127 0.000 0.624 168 A CB -1.975 16.960 19.000 -0.108 0.000 0.822 168 A HN 0.215 nan 8.150 nan 0.000 0.444 169 T N 0.092 114.494 114.554 -0.254 0.000 2.788 169 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 169 T C 1.821 176.150 174.700 -0.619 0.000 1.044 169 T CA 1.486 63.305 62.100 -0.469 0.000 1.139 169 T CB -0.386 68.234 68.868 -0.413 0.000 0.867 169 T HN 0.331 nan 8.240 nan 0.000 0.454 170 L N 1.658 122.682 121.223 -0.333 0.000 2.017 170 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 170 L C 2.442 179.223 176.870 -0.148 0.000 1.073 170 L CA 1.696 56.417 54.840 -0.199 0.000 0.745 170 L CB -0.487 41.530 42.059 -0.070 0.000 0.894 170 L HN 0.017 nan 8.230 nan 0.000 0.432 171 R N 0.787 121.209 120.500 -0.130 0.000 2.094 171 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 171 R C 2.166 178.433 176.300 -0.056 0.000 1.137 171 R CA 2.154 58.205 56.100 -0.082 0.000 0.943 171 R CB -0.995 29.264 30.300 -0.069 0.000 0.850 171 R HN 0.652 nan 8.270 nan 0.000 0.433 172 K N -0.428 119.915 120.400 -0.096 0.000 2.057 172 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 172 K C 1.994 178.710 176.600 0.194 0.000 1.050 172 K CA 1.385 57.682 56.287 0.016 0.000 0.935 172 K CB -0.513 31.951 32.500 -0.059 0.000 0.715 172 K HN 0.054 nan 8.250 nan 0.000 0.439 173 Y N 1.787 122.064 120.300 -0.039 0.000 2.274 173 Y HA -0.055 4.495 4.550 -0.000 0.000 0.290 173 Y C 2.199 178.137 175.900 0.064 0.000 1.145 173 Y CA 0.165 58.236 58.100 -0.049 0.000 1.203 173 Y CB -0.709 37.611 38.460 -0.235 0.000 0.984 173 Y HN -0.007 nan 8.280 nan 0.000 0.533 174 L N -0.182 121.126 121.223 0.141 0.000 2.083 174 L HA -0.264 4.076 4.340 -0.000 0.000 0.209 174 L C 2.295 179.192 176.870 0.044 0.000 1.083 174 L CA 1.468 56.309 54.840 0.002 0.000 0.752 174 L CB -0.466 41.495 42.059 -0.163 0.000 0.899 174 L HN 0.153 nan 8.230 nan 0.000 0.433 175 K N -0.783 119.676 120.400 0.099 0.000 2.152 175 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 175 K C 1.737 178.318 176.600 -0.032 0.000 1.048 175 K CA 1.555 57.852 56.287 0.016 0.000 0.933 175 K CB -0.136 32.367 32.500 0.007 0.000 0.721 175 K HN 0.276 nan 8.250 nan 0.000 0.447 176 Y N -0.641 119.684 120.300 0.043 0.000 2.497 176 Y HA 0.097 4.647 4.550 -0.000 0.000 0.265 176 Y C 1.901 177.831 175.900 0.049 0.000 1.111 176 Y CA 0.196 58.326 58.100 0.050 0.000 1.288 176 Y CB 0.705 39.217 38.460 0.087 0.000 1.082 176 Y HN -0.074 nan 8.280 nan 0.000 0.536 177 S N -1.351 114.490 115.700 0.235 0.000 2.520 177 S HA 0.023 4.493 4.470 -0.000 0.000 0.219 177 S C 1.751 176.397 174.600 0.076 0.000 1.028 177 S CA -0.305 58.005 58.200 0.183 0.000 0.921 177 S CB 0.318 63.800 63.200 0.469 0.000 0.844 177 S HN 0.119 nan 8.310 nan 0.000 0.495 178 K N 2.701 123.112 120.400 0.018 0.000 2.071 178 K HA -0.209 4.111 4.320 -0.000 0.000 0.217 178 K C 1.527 178.159 176.600 0.053 0.000 1.054 178 K CA 1.567 57.850 56.287 -0.007 0.000 0.937 178 K CB -0.622 31.852 32.500 -0.043 0.000 0.719 178 K HN 0.296 nan 8.250 nan 0.000 0.454 179 N N 0.827 119.531 118.700 0.008 0.000 2.011 179 N HA -0.187 4.553 4.740 -0.000 0.000 0.199 179 N C 2.095 177.591 175.510 -0.022 0.000 1.047 179 N CA 1.575 54.621 53.050 -0.006 0.000 0.863 179 N CB -0.597 37.864 38.487 -0.044 0.000 1.056 179 N HN 0.245 nan 8.380 nan 0.000 0.427 180 I N 1.403 121.907 120.570 -0.111 0.000 2.113 180 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 180 I C 2.142 178.211 176.117 -0.080 0.000 1.064 180 I CA 1.210 62.380 61.300 -0.218 0.000 1.320 180 I CB -0.425 37.284 38.000 -0.485 0.000 1.028 180 I HN 0.103 nan 8.210 nan 0.000 0.406 181 L N -0.011 121.281 121.223 0.116 0.000 2.275 181 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 181 L C 1.522 178.631 176.870 0.399 0.000 1.119 181 L CA 0.932 55.976 54.840 0.341 0.000 0.790 181 L CB -0.572 41.771 42.059 0.473 0.000 0.919 181 L HN 0.296 nan 8.230 nan 0.000 0.443 182 D N -0.299 120.266 120.400 0.273 0.000 2.350 182 D HA 0.040 4.680 4.640 -0.000 0.000 0.213 182 D C 0.770 177.208 176.300 0.231 0.000 1.031 182 D CA 0.045 54.196 54.000 0.251 0.000 0.861 182 D CB 0.137 41.053 40.800 0.194 0.000 0.926 182 D HN 0.169 nan 8.370 nan 0.000 0.520 183 R N 0.964 121.595 120.500 0.218 0.000 2.598 183 R HA -0.048 4.292 4.340 -0.000 0.000 0.266 183 R C 0.533 177.019 176.300 0.310 0.000 0.977 183 R CA 0.760 56.984 56.100 0.207 0.000 1.097 183 R CB 0.279 30.645 30.300 0.110 0.000 0.911 183 R HN -0.069 nan 8.270 nan 0.000 0.419 184 Q N 2.181 122.118 119.800 0.229 0.000 3.230 184 Q HA 0.120 4.460 4.340 -0.000 0.000 0.303 184 Q C -1.436 174.702 176.000 0.229 0.000 0.884 184 Q CA -0.244 55.700 55.803 0.236 0.000 0.859 184 Q CB 1.195 30.018 28.738 0.143 0.000 1.432 184 Q HN 0.519 nan 8.270 nan 0.000 0.403 185 D N 3.287 123.856 120.400 0.280 0.000 2.365 185 D HA 0.190 4.830 4.640 -0.000 0.000 0.237 185 D C -2.095 174.310 176.300 0.174 0.000 1.190 185 D CA -1.337 52.784 54.000 0.201 0.000 0.867 185 D CB 1.206 42.121 40.800 0.193 0.000 1.050 185 D HN 0.147 nan 8.370 nan 0.000 0.491 186 P HA 0.116 nan 4.420 nan 0.000 0.269 186 P C -2.585 174.681 177.300 -0.058 0.000 1.215 186 P CA -1.118 61.984 63.100 0.004 0.000 0.780 186 P CB 0.246 31.955 31.700 0.015 0.000 0.898 187 P HA 0.170 nan 4.420 nan 0.000 0.282 187 P C -0.598 176.555 177.300 -0.245 0.000 1.249 187 P CA -0.261 62.743 63.100 -0.160 0.000 0.806 187 P CB 0.817 32.284 31.700 -0.389 0.000 0.984 188 S N 0.633 116.053 115.700 -0.467 0.000 2.489 188 S HA 0.493 4.963 4.470 -0.000 0.000 0.291 188 S C 0.135 174.478 174.600 -0.427 0.000 1.151 188 S CA -0.603 57.275 58.200 -0.537 0.000 1.082 188 S CB 1.003 63.664 63.200 -0.898 0.000 1.019 188 S HN 0.422 nan 8.310 nan 0.000 0.492 189 V N 0.763 120.608 119.914 -0.115 0.000 2.555 189 V HA 0.915 5.035 4.120 -0.000 0.000 0.302 189 V C -0.763 175.428 176.094 0.161 0.000 1.038 189 V CA -0.683 61.645 62.300 0.047 0.000 0.887 189 V CB 1.456 33.261 31.823 -0.031 0.000 0.991 189 V HN 0.542 nan 8.190 nan 0.000 0.434 190 V N 4.337 124.396 119.914 0.242 0.000 2.638 190 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 190 V C -0.251 175.962 176.094 0.199 0.000 1.052 190 V CA -0.549 61.884 62.300 0.221 0.000 0.885 190 V CB 2.025 33.995 31.823 0.246 0.000 0.999 190 V HN 0.841 nan 8.190 nan 0.000 0.424 191 V N 3.660 123.702 119.914 0.214 0.000 2.472 191 V HA 0.683 4.803 4.120 -0.000 0.000 0.290 191 V C 0.285 176.548 176.094 0.283 0.000 1.037 191 V CA 0.096 62.578 62.300 0.303 0.000 0.908 191 V CB 1.987 34.060 31.823 0.416 0.000 0.985 191 V HN 1.005 nan 8.190 nan 0.000 0.454 192 T N 2.815 117.521 114.554 0.254 0.000 2.865 192 T HA 0.721 5.071 4.350 -0.000 0.000 0.294 192 T C -0.698 174.053 174.700 0.085 0.000 1.119 192 T CA -0.490 61.711 62.100 0.168 0.000 1.007 192 T CB 1.955 70.889 68.868 0.110 0.000 1.225 192 T HN 0.886 nan 8.240 nan 0.000 0.515 193 S N 1.041 116.779 115.700 0.063 0.000 2.588 193 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 193 S C -1.607 173.007 174.600 0.023 0.000 1.130 193 S CA -0.861 57.321 58.200 -0.029 0.000 0.855 193 S CB 2.033 65.210 63.200 -0.038 0.000 1.116 193 S HN 0.792 nan 8.310 nan 0.000 0.472 194 H N 0.643 119.648 119.070 -0.107 0.000 2.806 194 H HA 0.636 5.192 4.556 -0.000 0.000 0.367 194 H C -1.714 173.561 175.328 -0.090 0.000 1.136 194 H CA -0.222 55.779 56.048 -0.078 0.000 1.178 194 H CB 2.257 31.971 29.762 -0.081 0.000 1.718 194 H HN 0.832 nan 8.280 nan 0.000 0.540 195 Q N 3.559 123.264 119.800 -0.159 0.000 2.406 195 Q HA 0.583 4.923 4.340 -0.000 0.000 0.244 195 Q C -2.030 173.941 176.000 -0.050 0.000 0.884 195 Q CA -0.568 55.220 55.803 -0.026 0.000 0.813 195 Q CB 1.268 29.979 28.738 -0.045 0.000 1.368 195 Q HN 0.735 nan 8.270 nan 0.000 0.439 196 A N 4.763 127.622 122.820 0.064 0.000 2.303 196 A HA 0.876 5.196 4.320 -0.000 0.000 0.317 196 A C -2.362 175.232 177.584 0.018 0.000 1.149 196 A CA -1.578 50.487 52.037 0.047 0.000 0.822 196 A CB 0.359 19.429 19.000 0.117 0.000 1.131 196 A HN 0.679 nan 8.150 nan 0.000 0.493 197 P HA 0.223 nan 4.420 nan 0.000 0.268 197 P C 0.746 178.049 177.300 0.004 0.000 1.204 197 P CA 1.432 64.533 63.100 0.002 0.000 0.768 197 P CB 0.853 32.553 31.700 -0.002 0.000 0.842 198 G N 1.574 110.375 108.800 0.001 0.000 2.136 198 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 198 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 198 G C -0.165 174.734 174.900 -0.002 0.000 0.989 198 G CA -0.029 45.071 45.100 -0.000 0.000 0.682 198 G HN 0.621 nan 8.290 nan 0.000 0.522 199 E N -0.648 119.550 120.200 -0.002 0.000 2.367 199 E HA 0.484 4.834 4.350 -0.000 0.000 0.273 199 E C -0.212 176.376 176.600 -0.021 0.000 0.903 199 E CA -1.066 55.329 56.400 -0.009 0.000 0.764 199 E CB 1.541 31.242 29.700 0.001 0.000 1.252 199 E HN 0.223 nan 8.360 nan 0.000 0.446 200 K N 1.411 121.788 120.400 -0.039 0.000 2.355 200 K HA 0.090 4.410 4.320 -0.000 0.000 0.270 200 K C 0.032 176.578 176.600 -0.089 0.000 1.003 200 K CA -0.016 56.232 56.287 -0.065 0.000 0.957 200 K CB 0.584 33.038 32.500 -0.078 0.000 0.939 200 K HN 0.223 nan 8.250 nan 0.000 0.482 201 K N 2.294 122.617 120.400 -0.128 0.000 2.382 201 K HA 0.008 4.328 4.320 -0.000 0.000 0.275 201 K C -0.761 175.680 176.600 -0.266 0.000 1.009 201 K CA 0.300 56.483 56.287 -0.174 0.000 0.970 201 K CB 0.495 32.860 32.500 -0.226 0.000 0.934 201 K HN 0.351 nan 8.250 nan 0.000 0.479 202 K N 4.664 124.922 120.400 -0.237 0.000 2.413 202 K HA 0.341 4.661 4.320 -0.000 0.000 0.257 202 K C -0.875 175.498 176.600 -0.378 0.000 0.946 202 K CA -0.532 55.583 56.287 -0.287 0.000 0.823 202 K CB 1.348 33.745 32.500 -0.171 0.000 1.109 202 K HN 0.429 nan 8.250 nan 0.000 0.427 203 L N 3.000 123.860 121.223 -0.606 0.000 2.309 203 L HA 0.473 4.813 4.340 -0.000 0.000 0.282 203 L C -0.191 176.487 176.870 -0.319 0.000 1.036 203 L CA -0.682 53.727 54.840 -0.718 0.000 0.806 203 L CB 1.296 42.483 42.059 -1.454 0.000 1.220 203 L HN 0.498 nan 8.230 nan 0.000 0.429 204 K N 2.590 123.037 120.400 0.079 0.000 2.397 204 K HA 0.476 4.796 4.320 -0.000 0.000 0.253 204 K C -1.675 175.261 176.600 0.560 0.000 0.932 204 K CA -0.494 56.003 56.287 0.350 0.000 0.795 204 K CB 2.142 34.745 32.500 0.172 0.000 1.159 204 K HN 0.670 nan 8.250 nan 0.000 0.424 205 c N 5.706 124.651 118.600 0.575 0.000 2.379 205 c HA 0.674 5.244 4.570 -0.000 0.000 0.323 205 c C -1.240 173.008 174.090 0.263 0.000 1.262 205 c CA -0.796 55.681 56.329 0.246 0.000 1.581 205 c CB 0.201 42.548 42.510 -0.272 0.000 2.221 205 c HN 0.826 nan 8.230 nan 0.000 0.497 206 L N 6.238 127.612 121.223 0.252 0.000 2.376 206 L HA 0.826 5.166 4.340 -0.000 0.000 0.275 206 L C -0.122 176.976 176.870 0.379 0.000 0.987 206 L CA -0.009 55.043 54.840 0.353 0.000 0.828 206 L CB 1.487 43.738 42.059 0.320 0.000 1.249 206 L HN 0.855 nan 8.230 nan 0.000 0.409 207 A N 4.675 127.728 122.820 0.389 0.000 2.317 207 A HA 0.802 5.122 4.320 -0.000 0.000 0.327 207 A C -1.439 176.544 177.584 0.665 0.000 1.178 207 A CA -0.288 51.943 52.037 0.323 0.000 0.817 207 A CB 0.582 19.613 19.000 0.051 0.000 1.189 207 A HN 0.884 nan 8.150 nan 0.000 0.489 208 Y N -1.650 118.908 120.300 0.430 0.000 2.705 208 Y HA 0.613 5.163 4.550 -0.000 0.000 0.332 208 Y C -0.180 175.898 175.900 0.296 0.000 1.221 208 Y CA -1.236 57.084 58.100 0.366 0.000 1.059 208 Y CB 0.669 39.261 38.460 0.220 0.000 1.298 208 Y HN 0.601 nan 8.280 nan 0.000 0.459 209 D N 0.013 120.584 120.400 0.285 0.000 2.983 209 D HA -0.224 4.416 4.640 -0.000 0.000 0.225 209 D C -0.641 175.745 176.300 0.144 0.000 1.174 209 D CA 1.677 55.775 54.000 0.162 0.000 0.831 209 D CB -1.271 39.609 40.800 0.133 0.000 1.104 209 D HN 0.581 nan 8.370 nan 0.000 0.421 210 F N -1.013 118.987 119.950 0.084 0.000 2.509 210 F HA 0.746 5.273 4.527 -0.000 0.000 0.334 210 F C -0.475 175.475 175.800 0.250 0.000 1.060 210 F CA -1.277 56.727 58.000 0.008 0.000 0.997 210 F CB 1.262 40.070 39.000 -0.320 0.000 1.271 210 F HN -0.102 nan 8.300 nan 0.000 0.488 211 Y N 0.855 121.372 120.300 0.363 0.000 2.465 211 Y HA 0.428 4.978 4.550 -0.000 0.000 0.323 211 Y C -3.062 173.103 175.900 0.441 0.000 1.191 211 Y CA -2.170 56.159 58.100 0.382 0.000 1.082 211 Y CB 1.980 40.599 38.460 0.265 0.000 1.334 211 Y HN 0.440 nan 8.280 nan 0.000 0.449 212 P HA 0.190 nan 4.420 nan 0.000 0.274 212 P C 0.434 177.536 177.300 -0.329 0.000 1.264 212 P CA 0.905 63.561 63.100 -0.739 0.000 0.795 212 P CB 0.765 32.170 31.700 -0.491 0.000 1.064 213 G N -0.534 107.754 108.800 -0.854 0.000 2.421 213 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 213 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 213 G C 0.522 175.245 174.900 -0.295 0.000 1.143 213 G CA 0.413 44.803 45.100 -1.183 0.000 0.784 213 G HN 0.373 nan 8.290 nan 0.000 0.541 214 K N 0.681 120.945 120.400 -0.226 0.000 2.437 214 K HA 0.295 4.615 4.320 -0.000 0.000 0.277 214 K C -0.626 175.951 176.600 -0.038 0.000 1.073 214 K CA 0.211 56.420 56.287 -0.129 0.000 1.105 214 K CB -0.302 32.100 32.500 -0.163 0.000 0.881 214 K HN 0.228 nan 8.250 nan 0.000 0.475 215 I N 2.250 122.798 120.570 -0.036 0.000 3.004 215 I HA 0.267 4.437 4.170 -0.000 0.000 0.305 215 I C -1.858 174.219 176.117 -0.068 0.000 1.312 215 I CA -0.868 60.393 61.300 -0.065 0.000 0.992 215 I CB 2.178 40.030 38.000 -0.246 0.000 1.282 215 I HN 0.727 nan 8.210 nan 0.000 0.449 216 D N 4.728 125.089 120.400 -0.064 0.000 2.471 216 D HA 0.557 5.197 4.640 -0.000 0.000 0.245 216 D C -1.685 174.621 176.300 0.010 0.000 1.116 216 D CA -0.173 53.826 54.000 -0.003 0.000 0.853 216 D CB 1.706 42.527 40.800 0.035 0.000 1.123 216 D HN 0.166 nan 8.370 nan 0.000 0.540 217 V N 6.045 125.969 119.914 0.017 0.000 2.483 217 V HA 0.511 4.631 4.120 -0.000 0.000 0.297 217 V C -0.454 175.654 176.094 0.023 0.000 1.027 217 V CA -0.679 61.594 62.300 -0.046 0.000 0.855 217 V CB 1.470 33.253 31.823 -0.066 0.000 0.995 217 V HN 0.769 nan 8.190 nan 0.000 0.424 218 H N 1.669 120.663 119.070 -0.125 0.000 3.037 218 H HA 0.465 5.021 4.556 -0.000 0.000 0.355 218 H C -2.068 173.150 175.328 -0.183 0.000 1.263 218 H CA -1.087 54.908 56.048 -0.089 0.000 1.129 218 H CB 1.167 30.900 29.762 -0.047 0.000 1.861 218 H HN 0.515 nan 8.280 nan 0.000 0.546 219 W N 1.301 122.623 121.300 0.036 0.000 2.509 219 W HA 0.495 5.155 4.660 0.000 0.000 0.351 219 W C 0.001 176.500 176.519 -0.033 0.000 1.107 219 W CA -0.245 57.101 57.345 0.002 0.000 1.264 219 W CB 2.034 31.563 29.460 0.116 0.000 1.312 219 W HN 0.787 nan 8.180 nan 0.000 0.608 220 T N -0.169 114.501 114.554 0.193 0.000 2.893 220 T HA 0.515 4.865 4.350 -0.000 0.000 0.293 220 T C -1.006 173.654 174.700 -0.067 0.000 1.027 220 T CA -1.171 60.928 62.100 -0.002 0.000 0.988 220 T CB 1.900 70.642 68.868 -0.211 0.000 1.043 220 T HN 0.496 nan 8.240 nan 0.000 0.461 221 R N 2.250 122.613 120.500 -0.228 0.000 2.272 221 R HA 0.526 4.866 4.340 -0.000 0.000 0.323 221 R C 0.676 176.826 176.300 -0.250 0.000 1.002 221 R CA 0.272 56.046 56.100 -0.543 0.000 0.900 221 R CB 0.288 30.221 30.300 -0.610 0.000 1.151 221 R HN 1.302 nan 8.270 nan 0.000 0.507 222 A N 2.789 125.510 122.820 -0.165 0.000 2.847 222 A HA -0.232 4.088 4.320 -0.000 0.000 0.263 222 A C 1.009 178.583 177.584 -0.017 0.000 1.391 222 A CA 1.500 53.505 52.037 -0.053 0.000 0.866 222 A CB -1.941 17.026 19.000 -0.054 0.000 1.057 222 A HN 1.429 nan 8.150 nan 0.000 0.673 223 G N -2.630 106.166 108.800 -0.008 0.000 2.201 223 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.212 223 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.212 223 G C -0.322 174.576 174.900 -0.003 0.000 0.994 223 G CA 0.437 45.551 45.100 0.023 0.000 0.644 223 G HN 1.031 nan 8.290 nan 0.000 0.508 224 E N 0.746 120.926 120.200 -0.034 0.000 2.156 224 E HA 0.448 4.798 4.350 -0.000 0.000 0.279 224 E C 0.334 176.917 176.600 -0.029 0.000 0.965 224 E CA -0.621 55.760 56.400 -0.031 0.000 0.789 224 E CB 2.463 32.141 29.700 -0.035 0.000 1.098 224 E HN 0.342 nan 8.360 nan 0.000 0.397 225 V N 4.013 123.916 119.914 -0.018 0.000 2.617 225 V HA -0.097 4.023 4.120 -0.000 0.000 0.304 225 V C -0.299 175.819 176.094 0.039 0.000 1.040 225 V CA 0.460 62.770 62.300 0.017 0.000 1.149 225 V CB 0.649 32.431 31.823 -0.069 0.000 0.914 225 V HN 0.506 nan 8.190 nan 0.000 0.487 226 Q N 4.339 124.206 119.800 0.113 0.000 2.293 226 Q HA 0.350 4.690 4.340 -0.000 0.000 0.261 226 Q C -0.400 175.679 176.000 0.131 0.000 0.960 226 Q CA -0.597 55.278 55.803 0.119 0.000 0.882 226 Q CB 1.690 30.535 28.738 0.178 0.000 1.275 226 Q HN 0.901 nan 8.270 nan 0.000 0.445 227 E N 4.804 125.052 120.200 0.080 0.000 2.351 227 E HA 0.118 4.468 4.350 -0.000 0.000 0.266 227 E C -2.079 174.573 176.600 0.087 0.000 1.031 227 E CA -1.157 55.283 56.400 0.067 0.000 0.911 227 E CB 0.459 30.181 29.700 0.035 0.000 0.986 227 E HN 0.218 nan 8.360 nan 0.000 0.446 228 P HA 0.013 nan 4.420 nan 0.000 0.271 228 P C -0.177 177.161 177.300 0.063 0.000 1.218 228 P CA 0.058 63.228 63.100 0.116 0.000 0.780 228 P CB 1.264 33.050 31.700 0.142 0.000 0.901 229 E N 1.171 121.399 120.200 0.046 0.000 2.250 229 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 229 E C -0.222 176.401 176.600 0.039 0.000 0.986 229 E CA 0.190 56.602 56.400 0.021 0.000 0.849 229 E CB 0.162 29.854 29.700 -0.012 0.000 0.797 229 E HN 0.281 nan 8.360 nan 0.000 0.482 230 L N 0.299 121.565 121.223 0.073 0.000 2.549 230 L HA 0.406 4.746 4.340 -0.000 0.000 0.259 230 L C -1.143 175.799 176.870 0.120 0.000 0.934 230 L CA -0.559 54.340 54.840 0.097 0.000 0.865 230 L CB 1.850 43.984 42.059 0.125 0.000 1.352 230 L HN -0.068 nan 8.230 nan 0.000 0.410 231 R N 2.446 122.970 120.500 0.041 0.000 2.943 231 R HA 0.995 5.335 4.340 -0.000 0.000 0.246 231 R C -1.025 175.088 176.300 -0.312 0.000 1.201 231 R CA -0.293 55.745 56.100 -0.104 0.000 1.056 231 R CB 2.192 32.431 30.300 -0.101 0.000 1.243 231 R HN 0.966 nan 8.270 nan 0.000 0.498 232 G N 1.272 109.580 108.800 -0.821 0.000 2.443 232 G HA2 0.354 4.314 3.960 -0.000 0.000 0.303 232 G HA3 0.354 4.314 3.960 -0.000 0.000 0.303 232 G C -2.258 171.566 174.900 -1.793 0.000 1.613 232 G CA -0.536 43.763 45.100 -1.334 0.000 0.879 232 G HN 0.747 nan 8.290 nan 0.000 0.632 233 D N -1.309 118.476 120.400 -1.026 0.000 2.654 233 D HA 0.675 5.315 4.640 -0.000 0.000 0.231 233 D C -0.826 175.379 176.300 -0.158 0.000 1.239 233 D CA -0.705 52.989 54.000 -0.510 0.000 0.790 233 D CB 2.104 42.782 40.800 -0.202 0.000 1.480 233 D HN 0.623 nan 8.370 nan 0.000 0.442 234 V N -0.043 119.867 119.914 -0.006 0.000 3.049 234 V HA 0.629 4.749 4.120 -0.000 0.000 0.309 234 V C -1.427 174.500 176.094 -0.280 0.000 1.148 234 V CA -0.946 61.296 62.300 -0.096 0.000 0.990 234 V CB 1.961 33.721 31.823 -0.105 0.000 1.039 234 V HN 0.727 nan 8.190 nan 0.000 0.430 235 L N 2.564 123.522 121.223 -0.442 0.000 2.341 235 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 235 L C -0.755 175.774 176.870 -0.569 0.000 1.005 235 L CA 0.070 54.482 54.840 -0.715 0.000 0.818 235 L CB 1.473 43.112 42.059 -0.699 0.000 1.259 235 L HN 0.657 nan 8.230 nan 0.000 0.418 236 H N 4.338 123.249 119.070 -0.266 0.000 2.690 236 H HA 0.225 4.781 4.556 -0.000 0.000 0.280 236 H C 0.407 175.656 175.328 -0.131 0.000 1.138 236 H CA -0.095 55.868 56.048 -0.142 0.000 1.241 236 H CB 0.997 30.702 29.762 -0.095 0.000 1.394 236 H HN 0.780 nan 8.280 nan 0.000 0.489 237 N N 3.081 121.770 118.700 -0.018 0.000 2.025 237 N HA -0.145 4.595 4.740 -0.000 0.000 0.194 237 N C 2.287 177.819 175.510 0.038 0.000 1.044 237 N CA 1.727 54.779 53.050 0.003 0.000 0.851 237 N CB -0.160 38.327 38.487 0.001 0.000 1.036 237 N HN 0.690 nan 8.380 nan 0.000 0.422 238 G N 0.017 108.836 108.800 0.032 0.000 2.485 238 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.221 238 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.221 238 G C 1.511 176.418 174.900 0.011 0.000 1.115 238 G CA 0.906 46.022 45.100 0.027 0.000 0.751 238 G HN 0.394 nan 8.290 nan 0.000 0.567 239 N N 0.319 119.025 118.700 0.010 0.000 2.368 239 N HA 0.048 4.788 4.740 -0.000 0.000 0.178 239 N C 1.825 177.312 175.510 -0.038 0.000 1.021 239 N CA 1.532 54.576 53.050 -0.011 0.000 0.875 239 N CB 0.103 38.594 38.487 0.007 0.000 1.020 239 N HN 0.395 nan 8.380 nan 0.000 0.433 240 G N 0.375 109.154 108.800 -0.036 0.000 2.157 240 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.239 240 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.239 240 G C 0.142 175.027 174.900 -0.024 0.000 0.982 240 G CA 0.784 45.827 45.100 -0.096 0.000 0.650 240 G HN 0.698 nan 8.290 nan 0.000 0.527 241 T N -2.175 112.379 114.554 0.001 0.000 2.942 241 T HA 0.780 5.130 4.350 -0.000 0.000 0.289 241 T C -0.379 174.228 174.700 -0.156 0.000 1.044 241 T CA -0.928 61.200 62.100 0.046 0.000 1.023 241 T CB 2.531 71.439 68.868 0.065 0.000 1.123 241 T HN 0.315 nan 8.240 nan 0.000 0.512 242 Y N -0.218 119.879 120.300 -0.339 0.000 2.602 242 Y HA 0.652 5.202 4.550 -0.000 0.000 0.330 242 Y C 0.454 175.975 175.900 -0.633 0.000 1.114 242 Y CA -0.894 56.861 58.100 -0.574 0.000 1.182 242 Y CB 2.190 40.118 38.460 -0.886 0.000 1.305 242 Y HN 0.657 nan 8.280 nan 0.000 0.502 243 Q N 0.763 120.510 119.800 -0.089 0.000 2.268 243 Q HA 0.506 4.846 4.340 -0.000 0.000 0.266 243 Q C -1.600 174.613 176.000 0.355 0.000 1.006 243 Q CA -0.667 55.291 55.803 0.258 0.000 0.824 243 Q CB 2.573 31.540 28.738 0.381 0.000 1.306 243 Q HN 0.563 nan 8.270 nan 0.000 0.424 244 S N 2.343 118.342 115.700 0.498 0.000 2.571 244 S HA 0.814 5.284 4.470 -0.000 0.000 0.284 244 S C -1.949 172.831 174.600 0.301 0.000 1.128 244 S CA -0.515 57.822 58.200 0.228 0.000 0.970 244 S CB 0.662 64.017 63.200 0.259 0.000 1.039 244 S HN 0.533 nan 8.310 nan 0.000 0.485 245 W N 2.946 124.342 121.300 0.160 0.000 2.962 245 W HA 0.864 5.524 4.660 -0.000 0.000 0.341 245 W C -2.046 174.555 176.519 0.136 0.000 1.155 245 W CA -1.011 56.419 57.345 0.142 0.000 1.165 245 W CB 0.572 30.113 29.460 0.135 0.000 1.435 245 W HN 0.423 nan 8.180 nan 0.000 0.546 246 V N 2.206 122.362 119.914 0.404 0.000 2.808 246 V HA 0.626 4.746 4.120 -0.000 0.000 0.308 246 V C -1.090 175.323 176.094 0.531 0.000 1.099 246 V CA -1.074 61.443 62.300 0.362 0.000 0.920 246 V CB 1.742 33.731 31.823 0.277 0.000 1.014 246 V HN 0.570 nan 8.190 nan 0.000 0.425 247 V N 4.536 124.667 119.914 0.362 0.000 2.487 247 V HA 0.665 4.785 4.120 -0.000 0.000 0.298 247 V C -0.330 175.768 176.094 0.007 0.000 1.028 247 V CA -0.644 61.766 62.300 0.184 0.000 0.860 247 V CB 2.035 33.930 31.823 0.120 0.000 0.991 247 V HN 0.766 nan 8.190 nan 0.000 0.427 248 V N 1.779 121.524 119.914 -0.282 0.000 2.769 248 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 248 V C 0.145 176.022 176.094 -0.363 0.000 1.058 248 V CA -0.952 61.158 62.300 -0.318 0.000 0.952 248 V CB 1.767 33.301 31.823 -0.483 0.000 1.019 248 V HN 1.020 nan 8.190 nan 0.000 0.445 249 A N 3.010 125.689 122.820 -0.235 0.000 2.271 249 A HA 0.738 5.058 4.320 -0.000 0.000 0.317 249 A C -0.292 177.151 177.584 -0.234 0.000 1.245 249 A CA -0.447 51.456 52.037 -0.223 0.000 0.857 249 A CB 1.148 20.073 19.000 -0.124 0.000 1.175 249 A HN 1.969 nan 8.150 nan 0.000 0.512 250 V N 4.047 123.755 119.914 -0.343 0.000 2.370 250 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 250 V C -2.638 173.369 176.094 -0.145 0.000 1.029 250 V CA -2.213 59.900 62.300 -0.312 0.000 0.870 250 V CB 1.180 32.598 31.823 -0.675 0.000 0.984 250 V HN 0.718 nan 8.190 nan 0.000 0.451 251 P HA 0.146 nan 4.420 nan 0.000 0.266 251 P C -1.853 175.442 177.300 -0.007 0.000 1.193 251 P CA -0.841 62.252 63.100 -0.010 0.000 0.770 251 P CB 0.116 31.832 31.700 0.027 0.000 0.836 252 P HA -0.277 nan 4.420 nan 0.000 0.216 252 P C 1.326 178.641 177.300 0.025 0.000 1.167 252 P CA 1.965 65.068 63.100 0.005 0.000 0.914 252 P CB 0.071 31.774 31.700 0.005 0.000 0.793 253 Q N -0.802 119.018 119.800 0.032 0.000 2.331 253 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 253 Q C 0.676 176.716 176.000 0.066 0.000 0.944 253 Q CA -0.114 55.715 55.803 0.043 0.000 0.892 253 Q CB -0.242 28.517 28.738 0.035 0.000 0.983 253 Q HN 0.215 nan 8.270 nan 0.000 0.482 254 D N 0.104 120.552 120.400 0.080 0.000 2.658 254 D HA -0.098 4.542 4.640 -0.000 0.000 0.230 254 D C -0.007 176.390 176.300 0.161 0.000 1.118 254 D CA 0.766 54.843 54.000 0.128 0.000 0.848 254 D CB 1.101 42.011 40.800 0.185 0.000 1.160 254 D HN 0.134 nan 8.370 nan 0.000 0.497 255 T N 1.791 116.433 114.554 0.146 0.000 2.985 255 T HA 0.242 4.592 4.350 -0.000 0.000 0.254 255 T C 0.597 175.396 174.700 0.165 0.000 1.021 255 T CA -0.048 62.138 62.100 0.145 0.000 0.957 255 T CB 0.468 69.389 68.868 0.089 0.000 1.047 255 T HN 0.542 nan 8.240 nan 0.000 0.511 256 A N 3.242 126.154 122.820 0.155 0.000 2.565 256 A HA 0.384 4.704 4.320 -0.000 0.000 0.237 256 A C -2.403 175.287 177.584 0.176 0.000 1.053 256 A CA -0.658 51.434 52.037 0.092 0.000 0.755 256 A CB -0.222 18.767 19.000 -0.019 0.000 0.980 256 A HN 0.131 nan 8.150 nan 0.000 0.506 257 P HA 0.329 nan 4.420 nan 0.000 0.275 257 P C -1.134 176.311 177.300 0.242 0.000 1.228 257 P CA 0.304 63.546 63.100 0.238 0.000 0.786 257 P CB 0.321 32.114 31.700 0.156 0.000 0.927 258 Y N 0.497 120.995 120.300 0.329 0.000 2.341 258 Y HA 0.499 5.049 4.550 -0.000 0.000 0.338 258 Y C 0.479 176.704 175.900 0.542 0.000 0.965 258 Y CA 0.058 58.391 58.100 0.389 0.000 1.108 258 Y CB 1.752 40.378 38.460 0.277 0.000 1.180 258 Y HN 0.227 nan 8.280 nan 0.000 0.458 259 S N 1.715 117.789 115.700 0.623 0.000 2.542 259 S HA 0.479 4.949 4.470 -0.000 0.000 0.293 259 S C -1.333 173.416 174.600 0.248 0.000 1.089 259 S CA -0.674 57.801 58.200 0.459 0.000 0.961 259 S CB 1.679 65.088 63.200 0.349 0.000 1.062 259 S HN 0.759 nan 8.310 nan 0.000 0.483 260 c N 3.545 122.065 118.600 -0.132 0.000 2.341 260 c HA 0.569 5.139 4.570 -0.000 0.000 0.338 260 c C -0.493 173.497 174.090 -0.166 0.000 1.257 260 c CA -0.396 55.581 56.329 -0.586 0.000 1.883 260 c CB -0.822 41.127 42.510 -0.935 0.000 2.334 260 c HN 0.919 nan 8.230 nan 0.000 0.524 261 H N 3.941 122.645 119.070 -0.610 0.000 2.539 261 H HA 0.530 5.086 4.556 -0.000 0.000 0.332 261 H C -0.850 174.221 175.328 -0.429 0.000 1.031 261 H CA -0.710 55.030 56.048 -0.514 0.000 1.206 261 H CB 1.716 31.069 29.762 -0.682 0.000 1.446 261 H HN 0.450 nan 8.280 nan 0.000 0.496 262 V N 4.504 124.320 119.914 -0.163 0.000 2.444 262 V HA 0.159 4.279 4.120 -0.000 0.000 0.294 262 V C -0.349 175.690 176.094 -0.090 0.000 1.022 262 V CA -0.693 61.522 62.300 -0.142 0.000 0.850 262 V CB 1.712 33.427 31.823 -0.181 0.000 0.992 262 V HN 0.771 nan 8.190 nan 0.000 0.426 263 Q N 4.172 123.941 119.800 -0.051 0.000 2.333 263 Q HA 0.577 4.917 4.340 -0.000 0.000 0.267 263 Q C -1.112 174.872 176.000 -0.025 0.000 1.012 263 Q CA -0.564 55.222 55.803 -0.028 0.000 0.824 263 Q CB 2.762 31.502 28.738 0.002 0.000 1.290 263 Q HN 0.811 nan 8.270 nan 0.000 0.449 264 H N 0.355 119.337 119.070 -0.147 0.000 3.046 264 H HA 0.071 4.627 4.556 -0.000 0.000 0.363 264 H C 0.431 175.696 175.328 -0.104 0.000 1.203 264 H CA 0.093 56.039 56.048 -0.169 0.000 1.169 264 H CB 2.034 31.640 29.762 -0.259 0.000 1.851 264 H HN 0.771 nan 8.280 nan 0.000 0.546 265 S N 2.027 117.306 115.700 -0.701 0.000 2.407 265 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 265 S C 1.829 176.310 174.600 -0.198 0.000 1.036 265 S CA 1.805 59.758 58.200 -0.411 0.000 1.013 265 S CB -0.513 62.427 63.200 -0.433 0.000 0.820 265 S HN 0.584 nan 8.310 nan 0.000 0.476 266 S N 0.940 116.598 115.700 -0.069 0.000 2.561 266 S HA 0.268 4.738 4.470 -0.000 0.000 0.225 266 S C 0.491 175.146 174.600 0.091 0.000 0.977 266 S CA -0.264 58.014 58.200 0.130 0.000 0.926 266 S CB -0.642 62.746 63.200 0.312 0.000 0.769 266 S HN 0.515 nan 8.310 nan 0.000 0.533 267 L N 1.239 122.500 121.223 0.064 0.000 2.296 267 L HA 0.587 4.927 4.340 -0.000 0.000 0.286 267 L C 1.282 178.147 176.870 -0.009 0.000 1.023 267 L CA -0.436 54.417 54.840 0.022 0.000 0.812 267 L CB 1.453 43.520 42.059 0.012 0.000 1.223 267 L HN 0.181 nan 8.230 nan 0.000 0.421 268 A N 3.148 125.962 122.820 -0.010 0.000 1.968 268 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 268 A C 0.802 178.374 177.584 -0.021 0.000 1.169 268 A CA 1.069 53.096 52.037 -0.016 0.000 0.638 268 A CB 0.060 19.053 19.000 -0.012 0.000 0.812 268 A HN 0.778 nan 8.150 nan 0.000 0.446 269 Q N -0.289 119.496 119.800 -0.025 0.000 2.372 269 Q HA 0.374 4.714 4.340 -0.000 0.000 0.273 269 Q C -2.797 173.177 176.000 -0.043 0.000 1.078 269 Q CA -2.419 53.365 55.803 -0.032 0.000 0.806 269 Q CB 2.438 31.157 28.738 -0.033 0.000 1.332 269 Q HN 0.206 nan 8.270 nan 0.000 0.435 270 P HA -0.040 nan 4.420 nan 0.000 0.266 270 P C -1.007 176.233 177.300 -0.099 0.000 1.195 270 P CA -0.293 62.769 63.100 -0.064 0.000 0.768 270 P CB 0.649 32.320 31.700 -0.049 0.000 0.838 271 L N 4.618 125.773 121.223 -0.114 0.000 2.264 271 L HA 0.323 4.663 4.340 -0.000 0.000 0.289 271 L C -0.744 176.016 176.870 -0.183 0.000 1.044 271 L CA -0.472 54.292 54.840 -0.127 0.000 0.807 271 L CB 1.126 43.119 42.059 -0.110 0.000 1.192 271 L HN 0.097 nan 8.230 nan 0.000 0.425 272 V N 6.082 125.878 119.914 -0.196 0.000 2.409 272 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 272 V C -0.466 175.553 176.094 -0.125 0.000 1.020 272 V CA -0.694 61.455 62.300 -0.251 0.000 0.848 272 V CB 1.813 33.410 31.823 -0.376 0.000 0.990 272 V HN 0.494 nan 8.190 nan 0.000 0.430 273 V N 7.792 127.654 119.914 -0.088 0.000 2.378 273 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 273 V C -2.145 173.995 176.094 0.078 0.000 1.016 273 V CA -1.559 60.736 62.300 -0.007 0.000 0.840 273 V CB 2.142 33.962 31.823 -0.005 0.000 0.994 273 V HN 0.730 nan 8.190 nan 0.000 0.431 274 P HA 0.182 nan 4.420 nan 0.000 0.282 274 P C -1.302 176.194 177.300 0.327 0.000 1.259 274 P CA -0.679 62.559 63.100 0.230 0.000 0.826 274 P CB 1.430 33.217 31.700 0.145 0.000 1.064 275 W N 3.079 124.533 121.300 0.257 0.000 2.283 275 W HA 0.205 4.865 4.660 -0.000 0.000 0.317 275 W C -0.210 176.400 176.519 0.152 0.000 1.042 275 W CA -0.518 56.969 57.345 0.237 0.000 1.348 275 W CB 0.493 30.133 29.460 0.299 0.000 1.216 275 W HN 0.220 nan 8.180 nan 0.000 0.404 276 E N 5.513 125.468 120.200 -0.409 0.000 1.791 276 E HA 0.221 4.571 4.350 -0.000 0.000 0.263 276 E C 0.856 176.880 176.600 -0.959 0.000 1.213 276 E CA 0.036 56.151 56.400 -0.475 0.000 0.991 276 E CB -0.153 29.404 29.700 -0.239 0.000 1.068 276 E HN 0.565 nan 8.360 nan 0.000 0.417 277 A N 0.000 122.069 122.820 -1.251 0.000 2.254 277 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 277 A CA 0.000 51.159 52.037 -1.463 0.000 0.836 277 A CB 0.000 18.548 19.000 -0.753 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486