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 1sje_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFDA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.534 176.600 -0.110 0.000 1.382 3 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 3 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 4 E N -0.451 119.655 120.200 -0.157 0.000 2.568 4 E HA 0.244 4.594 4.350 -0.000 0.000 0.220 4 E C -0.127 176.060 176.600 -0.688 0.000 0.869 4 E CA -0.336 55.846 56.400 -0.362 0.000 1.268 4 E CB 0.737 30.238 29.700 -0.331 0.000 1.252 4 E HN 0.435 nan 8.360 nan 0.000 0.606 5 H N 0.382 119.413 119.070 -0.066 0.000 2.974 5 H HA 0.488 5.044 4.556 -0.000 0.000 0.366 5 H C -1.382 173.875 175.328 -0.119 0.000 1.155 5 H CA -0.739 55.225 56.048 -0.139 0.000 1.186 5 H CB 2.473 32.215 29.762 -0.034 0.000 1.799 5 H HN -0.123 nan 8.280 nan 0.000 0.541 6 V N 4.416 124.282 119.914 -0.080 0.000 2.577 6 V HA 0.369 4.488 4.120 -0.000 0.000 0.303 6 V C 0.041 176.112 176.094 -0.038 0.000 1.042 6 V CA -0.559 61.712 62.300 -0.049 0.000 0.872 6 V CB 2.132 33.910 31.823 -0.075 0.000 0.998 6 V HN 0.534 nan 8.190 nan 0.000 0.423 7 I N 5.811 126.418 120.570 0.061 0.000 2.362 7 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 7 I C -0.669 175.439 176.117 -0.016 0.000 0.994 7 I CA -0.348 61.027 61.300 0.126 0.000 1.158 7 I CB 1.623 39.778 38.000 0.257 0.000 1.315 7 I HN 0.426 nan 8.210 nan 0.000 0.451 8 I N 5.937 126.442 120.570 -0.109 0.000 2.433 8 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 8 I C -0.186 175.584 176.117 -0.578 0.000 1.001 8 I CA -0.607 60.541 61.300 -0.253 0.000 1.119 8 I CB 1.941 39.839 38.000 -0.170 0.000 1.289 8 I HN 0.579 nan 8.210 nan 0.000 0.438 9 Q N 5.866 125.219 119.800 -0.745 0.000 2.398 9 Q HA 0.653 4.993 4.340 -0.000 0.000 0.251 9 Q C -1.241 174.365 176.000 -0.656 0.000 0.999 9 Q CA -0.584 54.514 55.803 -1.174 0.000 0.874 9 Q CB 1.428 29.500 28.738 -1.110 0.000 1.215 9 Q HN 0.806 nan 8.270 nan 0.000 0.470 10 A N 4.665 127.138 122.820 -0.578 0.000 2.342 10 A HA 0.655 4.975 4.320 -0.000 0.000 0.323 10 A C -1.040 176.363 177.584 -0.302 0.000 1.125 10 A CA -0.626 51.226 52.037 -0.309 0.000 0.785 10 A CB 0.996 19.918 19.000 -0.130 0.000 1.221 10 A HN 0.869 nan 8.150 nan 0.000 0.463 11 E N 0.680 120.798 120.200 -0.137 0.000 2.429 11 E HA 0.820 5.170 4.350 -0.000 0.000 0.276 11 E C -1.229 175.467 176.600 0.160 0.000 0.953 11 E CA -0.724 55.641 56.400 -0.059 0.000 0.787 11 E CB 2.087 31.772 29.700 -0.025 0.000 1.307 11 E HN 0.948 nan 8.360 nan 0.000 0.458 12 F N -1.101 118.920 119.950 0.118 0.000 2.741 12 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 12 F C -2.284 173.607 175.800 0.152 0.000 1.149 12 F CA -1.263 56.812 58.000 0.125 0.000 0.930 12 F CB 1.267 40.339 39.000 0.120 0.000 1.312 12 F HN 0.550 nan 8.300 nan 0.000 0.450 13 Y N 2.463 123.014 120.300 0.419 0.000 2.386 13 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 13 Y C -2.041 174.024 175.900 0.274 0.000 1.002 13 Y CA -1.189 57.080 58.100 0.282 0.000 1.068 13 Y CB 1.932 40.475 38.460 0.139 0.000 1.203 13 Y HN 0.935 nan 8.280 nan 0.000 0.443 14 L N 6.634 127.777 121.223 -0.134 0.000 2.325 14 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 14 L C -1.499 175.347 176.870 -0.041 0.000 1.004 14 L CA -0.296 54.523 54.840 -0.035 0.000 0.823 14 L CB 1.069 43.079 42.059 -0.082 0.000 1.236 14 L HN 0.655 nan 8.230 nan 0.000 0.415 15 N N 5.214 123.983 118.700 0.114 0.000 2.456 15 N HA 0.578 5.318 4.740 -0.000 0.000 0.296 15 N C -2.052 173.484 175.510 0.044 0.000 1.102 15 N CA -1.386 51.743 53.050 0.131 0.000 0.924 15 N CB 1.829 40.423 38.487 0.179 0.000 1.186 15 N HN 0.485 nan 8.380 nan 0.000 0.492 16 P HA 0.213 nan 4.420 nan 0.000 0.262 16 P C -0.505 176.824 177.300 0.048 0.000 1.304 16 P CA 0.202 63.333 63.100 0.050 0.000 0.859 16 P CB 0.511 32.222 31.700 0.018 0.000 1.310 17 D N 0.880 121.298 120.400 0.031 0.000 2.263 17 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 17 D C 0.661 176.960 176.300 -0.003 0.000 0.971 17 D CA 0.770 54.791 54.000 0.036 0.000 0.867 17 D CB -0.313 40.521 40.800 0.058 0.000 0.929 17 D HN 0.177 nan 8.370 nan 0.000 0.492 18 Q N -1.039 118.725 119.800 -0.060 0.000 2.502 18 Q HA -0.148 4.192 4.340 -0.000 0.000 0.273 18 Q C -0.783 175.015 176.000 -0.336 0.000 1.127 18 Q CA 0.164 55.892 55.803 -0.125 0.000 0.952 18 Q CB -2.047 26.744 28.738 0.089 0.000 1.333 18 Q HN 0.170 nan 8.270 nan 0.000 0.494 19 S N 0.073 115.542 115.700 -0.385 0.000 2.523 19 S HA 0.604 5.074 4.470 -0.000 0.000 0.275 19 S C 0.444 174.790 174.600 -0.424 0.000 1.281 19 S CA 0.044 58.105 58.200 -0.233 0.000 1.050 19 S CB 1.504 64.697 63.200 -0.011 0.000 0.937 19 S HN 0.420 nan 8.310 nan 0.000 0.492 20 G N 1.559 110.184 108.800 -0.291 0.000 2.591 20 G HA2 0.629 4.589 3.960 -0.000 0.000 0.306 20 G HA3 0.629 4.589 3.960 -0.000 0.000 0.306 20 G C -1.443 173.217 174.900 -0.400 0.000 1.334 20 G CA -0.535 44.394 45.100 -0.285 0.000 0.981 20 G HN 0.597 nan 8.290 nan 0.000 0.491 21 E N 0.533 120.339 120.200 -0.656 0.000 2.366 21 E HA 0.618 4.968 4.350 -0.000 0.000 0.278 21 E C -2.227 174.274 176.600 -0.165 0.000 0.923 21 E CA -0.843 55.269 56.400 -0.480 0.000 0.761 21 E CB 2.594 31.797 29.700 -0.828 0.000 1.231 21 E HN 0.303 nan 8.360 nan 0.000 0.443 22 F N 5.123 125.012 119.950 -0.101 0.000 2.653 22 F HA 0.471 4.998 4.527 -0.000 0.000 0.327 22 F C -1.548 174.251 175.800 -0.002 0.000 1.195 22 F CA -0.454 57.538 58.000 -0.014 0.000 0.993 22 F CB 1.161 40.205 39.000 0.072 0.000 1.259 22 F HN 0.552 nan 8.300 nan 0.000 0.478 23 M N 4.183 123.598 119.600 -0.307 0.000 2.664 23 M HA 0.729 5.209 4.480 -0.000 0.000 0.279 23 M C -2.279 173.720 176.300 -0.502 0.000 1.275 23 M CA -0.653 54.482 55.300 -0.275 0.000 0.829 23 M CB 2.011 34.568 32.600 -0.072 0.000 1.727 23 M HN 0.268 nan 8.290 nan 0.000 0.459 24 F N 0.591 120.069 119.950 -0.787 0.000 2.520 24 F HA 0.673 5.200 4.527 -0.000 0.000 0.322 24 F C -0.765 174.874 175.800 -0.268 0.000 1.103 24 F CA -0.345 57.304 58.000 -0.585 0.000 0.926 24 F CB 1.672 40.203 39.000 -0.781 0.000 1.154 24 F HN 0.715 nan 8.300 nan 0.000 0.453 25 D N 2.913 123.283 120.400 -0.050 0.000 2.498 25 D HA 0.261 4.901 4.640 -0.000 0.000 0.247 25 D C -1.797 174.605 176.300 0.171 0.000 1.070 25 D CA -0.258 53.778 54.000 0.059 0.000 0.842 25 D CB 1.828 42.623 40.800 -0.009 0.000 1.361 25 D HN 0.313 nan 8.370 nan 0.000 0.484 26 F N 3.301 123.286 119.950 0.058 0.000 2.445 26 F HA 0.233 4.760 4.527 -0.000 0.000 0.348 26 F C -0.172 175.675 175.800 0.078 0.000 1.125 26 F CA -0.764 57.275 58.000 0.065 0.000 0.983 26 F CB 0.655 39.685 39.000 0.049 0.000 1.198 26 F HN 0.249 nan 8.300 nan 0.000 0.436 27 D N 4.607 124.743 120.400 -0.441 0.000 2.701 27 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 27 D C 1.300 177.554 176.300 -0.077 0.000 1.155 27 D CA 1.848 55.661 54.000 -0.311 0.000 0.649 27 D CB -1.082 39.459 40.800 -0.432 0.000 1.050 27 D HN 1.218 nan 8.370 nan 0.000 0.425 28 G N -0.840 107.954 108.800 -0.009 0.000 2.225 28 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 28 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 28 G C -0.157 174.816 174.900 0.122 0.000 0.988 28 G CA 0.295 45.433 45.100 0.064 0.000 0.625 28 G HN 0.462 nan 8.290 nan 0.000 0.527 29 D N 0.958 121.445 120.400 0.144 0.000 2.256 29 D HA 0.387 5.027 4.640 -0.000 0.000 0.240 29 D C 0.269 176.701 176.300 0.221 0.000 1.062 29 D CA -0.341 53.768 54.000 0.182 0.000 0.832 29 D CB 1.509 42.436 40.800 0.212 0.000 1.135 29 D HN 0.495 nan 8.370 nan 0.000 0.484 30 E N 2.622 122.946 120.200 0.207 0.000 2.415 30 E HA 0.012 4.362 4.350 -0.000 0.000 0.263 30 E C 0.553 177.332 176.600 0.298 0.000 0.995 30 E CA -0.113 56.414 56.400 0.211 0.000 0.915 30 E CB 0.701 30.526 29.700 0.208 0.000 0.951 30 E HN 0.450 nan 8.360 nan 0.000 0.449 31 I N 4.499 125.225 120.570 0.261 0.000 2.628 31 I HA 0.085 4.255 4.170 -0.000 0.000 0.255 31 I C 0.384 176.834 176.117 0.555 0.000 1.119 31 I CA 0.407 61.944 61.300 0.395 0.000 1.448 31 I CB 0.044 38.231 38.000 0.312 0.000 1.133 31 I HN 0.505 nan 8.210 nan 0.000 0.438 32 F N -0.215 119.835 119.950 0.167 0.000 2.842 32 F HA 0.468 4.995 4.527 -0.000 0.000 0.319 32 F C -1.082 174.715 175.800 -0.005 0.000 1.159 32 F CA -1.248 56.709 58.000 -0.072 0.000 0.902 32 F CB 0.756 39.375 39.000 -0.635 0.000 1.311 32 F HN -0.022 nan 8.300 nan 0.000 0.453 33 H N -0.618 118.549 119.070 0.162 0.000 2.977 33 H HA 0.825 5.381 4.556 -0.000 0.000 0.350 33 H C -2.085 173.393 175.328 0.250 0.000 1.238 33 H CA -1.191 54.937 56.048 0.134 0.000 1.124 33 H CB 1.498 31.308 29.762 0.081 0.000 1.866 33 H HN 0.700 nan 8.280 nan 0.000 0.550 34 V N 1.601 121.737 119.914 0.371 0.000 2.435 34 V HA 0.069 4.189 4.120 -0.000 0.000 0.290 34 V C 0.109 176.356 176.094 0.254 0.000 1.030 34 V CA -0.616 61.815 62.300 0.219 0.000 0.881 34 V CB 1.349 33.297 31.823 0.208 0.000 0.983 34 V HN 0.767 nan 8.190 nan 0.000 0.445 35 D N 5.272 125.756 120.400 0.140 0.000 2.344 35 D HA 0.112 4.752 4.640 -0.000 0.000 0.253 35 D C 0.985 177.349 176.300 0.106 0.000 1.255 35 D CA -0.290 53.802 54.000 0.152 0.000 0.894 35 D CB 1.225 42.082 40.800 0.094 0.000 1.067 35 D HN 0.337 nan 8.370 nan 0.000 0.492 36 M N 3.018 122.684 119.600 0.110 0.000 2.374 36 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 36 M C 1.681 178.020 176.300 0.065 0.000 1.067 36 M CA 0.568 55.917 55.300 0.082 0.000 1.103 36 M CB -0.864 31.786 32.600 0.084 0.000 1.402 36 M HN 0.492 nan 8.290 nan 0.000 0.444 37 A N 0.397 123.257 122.820 0.065 0.000 1.887 37 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 37 A C 2.177 179.787 177.584 0.043 0.000 1.198 37 A CA 0.777 52.846 52.037 0.053 0.000 0.628 37 A CB -0.154 18.879 19.000 0.056 0.000 0.847 37 A HN 0.395 nan 8.150 nan 0.000 0.449 38 K N -0.243 120.183 120.400 0.044 0.000 2.418 38 K HA 0.065 4.385 4.320 -0.000 0.000 0.195 38 K C -0.543 176.070 176.600 0.023 0.000 1.035 38 K CA 0.330 56.636 56.287 0.032 0.000 1.003 38 K CB 0.038 32.558 32.500 0.033 0.000 0.793 38 K HN 0.381 nan 8.250 nan 0.000 0.494 39 K N 1.944 122.361 120.400 0.027 0.000 3.619 39 K HA -0.204 4.116 4.320 -0.000 0.000 0.275 39 K C -0.980 175.622 176.600 0.003 0.000 0.993 39 K CA 0.916 57.212 56.287 0.015 0.000 0.787 39 K CB -1.687 30.816 32.500 0.005 0.000 1.431 39 K HN 0.532 nan 8.250 nan 0.000 0.451 40 E N -1.495 118.708 120.200 0.006 0.000 2.412 40 E HA 0.395 4.745 4.350 -0.000 0.000 0.279 40 E C -1.010 175.561 176.600 -0.048 0.000 0.984 40 E CA -1.222 55.168 56.400 -0.016 0.000 0.788 40 E CB 1.323 31.016 29.700 -0.011 0.000 1.277 40 E HN -0.014 nan 8.360 nan 0.000 0.455 41 T N 1.034 115.524 114.554 -0.106 0.000 2.832 41 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 41 T C -0.330 174.148 174.700 -0.371 0.000 0.968 41 T CA -0.450 61.476 62.100 -0.290 0.000 1.107 41 T CB 0.786 69.363 68.868 -0.486 0.000 0.916 41 T HN 0.295 nan 8.240 nan 0.000 0.517 42 V N 4.210 123.846 119.914 -0.464 0.000 2.284 42 V HA 0.256 4.376 4.120 -0.000 0.000 0.274 42 V C -0.563 175.339 176.094 -0.320 0.000 1.023 42 V CA -1.235 60.836 62.300 -0.382 0.000 0.808 42 V CB 0.180 31.698 31.823 -0.509 0.000 1.035 42 V HN 0.863 nan 8.190 nan 0.000 0.445 43 W N 3.636 124.958 121.300 0.037 0.000 2.253 43 W HA 0.364 5.024 4.660 -0.000 0.000 0.322 43 W C 1.570 178.163 176.519 0.122 0.000 1.342 43 W CA -0.368 57.075 57.345 0.164 0.000 1.218 43 W CB 0.413 29.951 29.460 0.129 0.000 1.205 43 W HN 0.470 nan 8.180 nan 0.000 0.551 44 R N 2.123 122.883 120.500 0.433 0.000 2.091 44 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 44 R C 0.016 176.333 176.300 0.029 0.000 1.136 44 R CA 1.558 57.810 56.100 0.253 0.000 0.959 44 R CB -0.418 30.087 30.300 0.342 0.000 0.856 44 R HN 0.540 nan 8.270 nan 0.000 0.437 45 L N 0.976 122.055 121.223 -0.240 0.000 2.349 45 L HA 0.243 4.583 4.340 -0.000 0.000 0.278 45 L C 1.082 177.683 176.870 -0.447 0.000 0.996 45 L CA -0.657 53.846 54.840 -0.562 0.000 0.825 45 L CB 1.746 43.129 42.059 -1.126 0.000 1.243 45 L HN 0.206 nan 8.230 nan 0.000 0.412 46 E N 3.410 123.473 120.200 -0.229 0.000 2.136 46 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 46 E C 1.422 177.863 176.600 -0.265 0.000 1.035 46 E CA 2.525 58.828 56.400 -0.161 0.000 0.838 46 E CB 0.262 29.882 29.700 -0.133 0.000 0.748 46 E HN 0.809 nan 8.360 nan 0.000 0.459 47 E N -0.227 119.785 120.200 -0.315 0.000 2.265 47 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 47 E C 2.051 178.400 176.600 -0.418 0.000 0.996 47 E CA 0.843 57.025 56.400 -0.363 0.000 0.832 47 E CB -0.724 28.894 29.700 -0.136 0.000 0.756 47 E HN 0.263 nan 8.360 nan 0.000 0.491 48 F N 2.219 121.996 119.950 -0.289 0.000 2.126 48 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 48 F C 2.731 177.903 175.800 -1.045 0.000 1.096 48 F CA 1.117 58.898 58.000 -0.365 0.000 1.255 48 F CB -1.464 37.478 39.000 -0.097 0.000 0.997 48 F HN 0.196 nan 8.300 nan 0.000 0.479 49 G N -0.486 107.630 108.800 -1.141 0.000 2.586 49 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 49 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 49 G C 1.768 176.205 174.900 -0.772 0.000 1.128 49 G CA 0.269 44.479 45.100 -1.484 0.000 0.774 49 G HN 0.305 nan 8.290 nan 0.000 0.543 50 R N -1.178 118.856 120.500 -0.776 0.000 2.290 50 R HA 0.211 4.551 4.340 -0.000 0.000 0.197 50 R C 1.033 176.970 176.300 -0.606 0.000 0.913 50 R CA 0.057 55.751 56.100 -0.677 0.000 1.040 50 R CB 0.115 29.956 30.300 -0.765 0.000 0.992 50 R HN 0.402 nan 8.270 nan 0.000 0.500 51 F N -0.283 119.504 119.950 -0.272 0.000 2.717 51 F HA 0.418 4.945 4.527 -0.000 0.000 0.297 51 F C 0.828 176.489 175.800 -0.232 0.000 1.113 51 F CA -0.558 57.316 58.000 -0.211 0.000 1.319 51 F CB 0.435 39.329 39.000 -0.176 0.000 1.097 51 F HN -0.148 nan 8.300 nan 0.000 0.595 52 A N -0.506 122.177 122.820 -0.228 0.000 2.588 52 A HA 0.778 5.098 4.320 -0.000 0.000 0.290 52 A C -0.644 176.837 177.584 -0.172 0.000 1.136 52 A CA -0.083 51.851 52.037 -0.171 0.000 0.681 52 A CB 1.045 19.978 19.000 -0.112 0.000 1.282 52 A HN 0.056 nan 8.150 nan 0.000 0.421 53 S N -0.733 115.023 115.700 0.093 0.000 2.618 53 S HA 0.875 5.345 4.470 -0.000 0.000 0.277 53 S C -1.246 173.516 174.600 0.270 0.000 1.138 53 S CA -0.553 57.800 58.200 0.255 0.000 0.844 53 S CB 1.658 64.909 63.200 0.085 0.000 1.127 53 S HN 1.857 nan 8.310 nan 0.000 0.474 54 F N 0.548 120.480 119.950 -0.030 0.000 2.588 54 F HA 0.463 4.990 4.527 -0.000 0.000 0.314 54 F C -1.029 174.659 175.800 -0.187 0.000 1.134 54 F CA -0.530 57.330 58.000 -0.233 0.000 0.961 54 F CB 1.861 40.436 39.000 -0.708 0.000 1.239 54 F HN 0.793 nan 8.300 nan 0.000 0.448 55 E N 4.959 124.594 120.200 -0.940 0.000 2.003 55 E HA 0.348 4.698 4.350 -0.000 0.000 0.279 55 E C 0.735 176.892 176.600 -0.738 0.000 1.132 55 E CA 0.124 56.140 56.400 -0.640 0.000 0.888 55 E CB 1.267 30.684 29.700 -0.471 0.000 1.056 55 E HN 0.774 nan 8.360 nan 0.000 0.399 56 A N 4.480 127.125 122.820 -0.291 0.000 1.986 56 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 56 A C 2.092 179.601 177.584 -0.124 0.000 1.171 56 A CA 1.470 53.464 52.037 -0.072 0.000 0.640 56 A CB -0.332 18.658 19.000 -0.016 0.000 0.811 56 A HN 0.708 nan 8.150 nan 0.000 0.451 57 Q N -0.413 119.291 119.800 -0.160 0.000 2.234 57 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 57 Q C 1.827 177.742 176.000 -0.142 0.000 0.980 57 Q CA 1.838 57.567 55.803 -0.122 0.000 0.869 57 Q CB -1.149 27.524 28.738 -0.107 0.000 0.912 57 Q HN 0.494 nan 8.270 nan 0.000 0.436 58 G N 1.077 109.741 108.800 -0.227 0.000 2.422 58 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 58 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 58 G C 1.596 176.384 174.900 -0.186 0.000 1.140 58 G CA 1.077 46.068 45.100 -0.181 0.000 0.775 58 G HN 0.566 nan 8.290 nan 0.000 0.545 59 A N 0.610 123.225 122.820 -0.342 0.000 1.929 59 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 59 A C 2.287 179.769 177.584 -0.169 0.000 1.176 59 A CA 0.905 52.545 52.037 -0.662 0.000 0.628 59 A CB -0.262 18.250 19.000 -0.814 0.000 0.816 59 A HN 0.269 nan 8.150 nan 0.000 0.444 60 L N -0.639 120.530 121.223 -0.090 0.000 2.141 60 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 60 L C 2.903 179.775 176.870 0.003 0.000 1.094 60 L CA 1.877 56.709 54.840 -0.014 0.000 0.763 60 L CB -1.666 40.385 42.059 -0.014 0.000 0.908 60 L HN 0.468 nan 8.230 nan 0.000 0.437 61 A N -0.035 122.778 122.820 -0.012 0.000 1.872 61 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 61 A C 2.123 179.731 177.584 0.041 0.000 1.187 61 A CA 1.454 53.496 52.037 0.009 0.000 0.614 61 A CB -0.456 18.545 19.000 0.001 0.000 0.826 61 A HN 0.361 nan 8.150 nan 0.000 0.442 62 N N -0.168 118.575 118.700 0.070 0.000 2.084 62 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 62 N C 1.456 177.047 175.510 0.135 0.000 1.030 62 N CA 1.386 54.519 53.050 0.138 0.000 0.849 62 N CB -0.440 38.208 38.487 0.268 0.000 1.012 62 N HN 0.393 nan 8.380 nan 0.000 0.423 63 I N 0.841 121.497 120.570 0.143 0.000 2.335 63 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 63 I C 1.853 178.008 176.117 0.062 0.000 1.129 63 I CA 0.744 62.134 61.300 0.150 0.000 1.402 63 I CB -0.503 37.602 38.000 0.175 0.000 1.069 63 I HN 0.142 nan 8.210 nan 0.000 0.424 64 A N -0.832 122.006 122.820 0.029 0.000 1.930 64 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 64 A C 2.377 179.937 177.584 -0.041 0.000 1.175 64 A CA 1.793 53.814 52.037 -0.026 0.000 0.627 64 A CB -1.008 17.987 19.000 -0.009 0.000 0.815 64 A HN 0.265 nan 8.150 nan 0.000 0.443 65 V N 0.725 120.640 119.914 0.002 0.000 2.358 65 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 65 V C 2.054 178.147 176.094 -0.002 0.000 1.047 65 V CA 2.185 64.488 62.300 0.004 0.000 1.035 65 V CB -0.788 31.055 31.823 0.033 0.000 0.658 65 V HN 0.491 nan 8.190 nan 0.000 0.452 66 D N -0.035 120.380 120.400 0.025 0.000 2.149 66 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 66 D C 2.109 178.390 176.300 -0.032 0.000 0.990 66 D CA 1.364 55.392 54.000 0.046 0.000 0.839 66 D CB -0.159 40.720 40.800 0.132 0.000 0.948 66 D HN 0.429 nan 8.370 nan 0.000 0.460 67 K N 0.623 120.903 120.400 -0.199 0.000 2.025 67 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 67 K C 2.077 178.548 176.600 -0.214 0.000 1.049 67 K CA 1.127 57.143 56.287 -0.451 0.000 0.933 67 K CB -0.058 31.936 32.500 -0.843 0.000 0.714 67 K HN 0.008 nan 8.250 nan 0.000 0.438 68 A N 1.762 124.497 122.820 -0.141 0.000 1.917 68 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 68 A C 1.814 179.369 177.584 -0.050 0.000 1.182 68 A CA 2.025 54.016 52.037 -0.078 0.000 0.633 68 A CB -0.756 18.214 19.000 -0.051 0.000 0.819 68 A HN 0.406 nan 8.150 nan 0.000 0.448 69 N N -0.390 118.288 118.700 -0.036 0.000 2.188 69 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 69 N C 1.582 177.084 175.510 -0.013 0.000 1.018 69 N CA 1.406 54.446 53.050 -0.016 0.000 0.858 69 N CB -0.584 37.904 38.487 0.001 0.000 0.989 69 N HN 0.446 nan 8.380 nan 0.000 0.426 70 L N 2.083 123.303 121.223 -0.004 0.000 2.042 70 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 70 L C 1.867 178.737 176.870 -0.001 0.000 1.076 70 L CA 1.757 56.611 54.840 0.024 0.000 0.749 70 L CB -0.518 41.593 42.059 0.088 0.000 0.893 70 L HN 0.077 nan 8.230 nan 0.000 0.432 71 E N -0.062 120.128 120.200 -0.017 0.000 2.051 71 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 71 E C 2.315 178.891 176.600 -0.039 0.000 0.991 71 E CA 1.376 57.769 56.400 -0.013 0.000 0.799 71 E CB -0.329 29.363 29.700 -0.013 0.000 0.748 71 E HN 0.468 nan 8.360 nan 0.000 0.449 72 I N 0.785 121.331 120.570 -0.040 0.000 2.179 72 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 72 I C 2.417 178.486 176.117 -0.080 0.000 1.088 72 I CA 1.176 62.447 61.300 -0.050 0.000 1.357 72 I CB -0.788 37.192 38.000 -0.034 0.000 1.051 72 I HN 0.120 nan 8.210 nan 0.000 0.409 73 M N 0.392 119.950 119.600 -0.070 0.000 2.132 73 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 73 M C 2.293 178.510 176.300 -0.138 0.000 1.065 73 M CA 1.788 57.039 55.300 -0.082 0.000 1.122 73 M CB -0.895 31.677 32.600 -0.047 0.000 1.365 73 M HN 0.138 nan 8.290 nan 0.000 0.411 74 T N -0.125 114.339 114.554 -0.149 0.000 2.684 74 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 74 T C 1.843 176.198 174.700 -0.574 0.000 1.036 74 T CA 1.826 63.782 62.100 -0.240 0.000 1.148 74 T CB -0.255 68.536 68.868 -0.129 0.000 0.863 74 T HN 0.406 nan 8.240 nan 0.000 0.436 75 K N 0.624 120.686 120.400 -0.564 0.000 2.148 75 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 75 K C 2.460 178.816 176.600 -0.408 0.000 1.050 75 K CA 1.054 56.908 56.287 -0.721 0.000 0.942 75 K CB -0.054 32.295 32.500 -0.252 0.000 0.724 75 K HN 0.103 nan 8.250 nan 0.000 0.446 76 R N 0.351 120.706 120.500 -0.242 0.000 2.189 76 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 76 R C 1.663 177.886 176.300 -0.129 0.000 1.092 76 R CA 1.527 57.542 56.100 -0.141 0.000 0.989 76 R CB 0.047 30.291 30.300 -0.093 0.000 0.876 76 R HN 0.255 nan 8.270 nan 0.000 0.457 77 S N -0.788 114.811 115.700 -0.170 0.000 2.605 77 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 77 S C -0.050 174.491 174.600 -0.099 0.000 0.958 77 S CA -0.059 58.074 58.200 -0.111 0.000 0.919 77 S CB -0.082 63.061 63.200 -0.095 0.000 0.780 77 S HN 0.434 nan 8.310 nan 0.000 0.507 78 N N 0.954 119.564 118.700 -0.149 0.000 2.756 78 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 78 N C -1.104 174.464 175.510 0.098 0.000 1.062 78 N CA 0.728 53.778 53.050 0.001 0.000 0.696 78 N CB -2.456 36.065 38.487 0.057 0.000 0.946 78 N HN 0.546 nan 8.380 nan 0.000 0.548 79 Y N -3.479 116.817 120.300 -0.006 0.000 3.108 79 Y HA -0.293 4.257 4.550 -0.000 0.000 0.208 79 Y C 0.365 176.257 175.900 -0.012 0.000 1.245 79 Y CA 0.940 59.035 58.100 -0.009 0.000 1.171 79 Y CB -2.506 35.947 38.460 -0.012 0.000 1.331 79 Y HN 0.176 nan 8.280 nan 0.000 0.534 80 T N 3.360 117.927 114.554 0.022 0.000 2.738 80 T HA 0.264 4.614 4.350 -0.000 0.000 0.293 80 T C -1.233 173.476 174.700 0.015 0.000 0.913 80 T CA -0.989 61.123 62.100 0.020 0.000 1.103 80 T CB 0.700 69.566 68.868 -0.004 0.000 0.880 80 T HN 0.202 nan 8.240 nan 0.000 0.526 81 P HA 0.347 nan 4.420 nan 0.000 0.276 81 P C 0.051 177.352 177.300 0.002 0.000 1.244 81 P CA -0.742 62.362 63.100 0.007 0.000 0.801 81 P CB 1.073 32.768 31.700 -0.007 0.000 1.006 82 I N 0.532 121.102 120.570 0.001 0.000 2.696 82 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 82 I C 0.054 176.184 176.117 0.022 0.000 1.129 82 I CA 0.040 61.349 61.300 0.015 0.000 1.410 82 I CB 0.720 38.737 38.000 0.028 0.000 1.399 82 I HN 0.289 nan 8.210 nan 0.000 0.579 83 T N 6.596 121.171 114.554 0.036 0.000 2.749 83 T HA 0.201 4.551 4.350 -0.000 0.000 0.295 83 T C -0.064 174.689 174.700 0.088 0.000 0.936 83 T CA -0.523 61.604 62.100 0.046 0.000 1.060 83 T CB -0.072 68.819 68.868 0.037 0.000 0.904 83 T HN 0.481 nan 8.240 nan 0.000 0.500 84 N N 2.659 121.427 118.700 0.114 0.000 2.454 84 N HA 0.126 4.866 4.740 -0.000 0.000 0.260 84 N C -0.635 174.997 175.510 0.203 0.000 1.218 84 N CA 0.053 53.229 53.050 0.211 0.000 0.904 84 N CB 0.911 39.534 38.487 0.228 0.000 1.065 84 N HN 0.282 nan 8.380 nan 0.000 0.462 85 V N 5.213 125.274 119.914 0.245 0.000 2.376 85 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 85 V C -1.965 174.184 176.094 0.092 0.000 1.015 85 V CA -1.666 60.715 62.300 0.135 0.000 0.834 85 V CB 1.775 33.646 31.823 0.079 0.000 1.001 85 V HN 0.551 nan 8.190 nan 0.000 0.428 86 P HA 0.211 nan 4.420 nan 0.000 0.269 86 P C -2.625 174.586 177.300 -0.149 0.000 1.209 86 P CA -1.168 61.882 63.100 -0.085 0.000 0.776 86 P CB 0.487 32.187 31.700 0.000 0.000 0.876 87 P HA 0.238 nan 4.420 nan 0.000 0.277 87 P C -0.420 176.768 177.300 -0.186 0.000 1.240 87 P CA -0.121 62.844 63.100 -0.224 0.000 0.798 87 P CB 1.060 32.444 31.700 -0.526 0.000 0.979 88 E N 0.609 120.712 120.200 -0.162 0.000 2.174 88 E HA 0.355 4.705 4.350 -0.000 0.000 0.282 88 E C -0.751 175.724 176.600 -0.208 0.000 0.992 88 E CA -0.808 55.508 56.400 -0.141 0.000 0.803 88 E CB 1.267 30.906 29.700 -0.102 0.000 1.090 88 E HN 0.186 nan 8.360 nan 0.000 0.396 89 V N 3.341 123.157 119.914 -0.164 0.000 2.495 89 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 89 V C -0.146 175.910 176.094 -0.064 0.000 1.031 89 V CA -0.549 61.646 62.300 -0.175 0.000 0.871 89 V CB 2.008 33.709 31.823 -0.202 0.000 0.988 89 V HN 0.679 nan 8.190 nan 0.000 0.432 90 T N 3.702 118.255 114.554 -0.003 0.000 2.886 90 T HA 0.619 4.969 4.350 -0.000 0.000 0.292 90 T C -0.705 174.063 174.700 0.113 0.000 1.012 90 T CA -0.464 61.693 62.100 0.094 0.000 0.982 90 T CB 1.964 70.944 68.868 0.186 0.000 1.018 90 T HN 0.324 nan 8.240 nan 0.000 0.451 91 V N 4.462 124.458 119.914 0.136 0.000 2.459 91 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 91 V C -0.488 175.724 176.094 0.197 0.000 1.029 91 V CA -0.593 61.803 62.300 0.161 0.000 0.874 91 V CB 1.329 33.269 31.823 0.196 0.000 0.985 91 V HN 0.711 nan 8.190 nan 0.000 0.438 92 L N 2.927 124.229 121.223 0.132 0.000 2.568 92 L HA 0.638 4.978 4.340 -0.000 0.000 0.257 92 L C -0.163 176.719 176.870 0.020 0.000 1.024 92 L CA -0.724 54.194 54.840 0.130 0.000 0.854 92 L CB 3.031 45.179 42.059 0.147 0.000 1.460 92 L HN 0.706 nan 8.230 nan 0.000 0.409 93 T N -3.025 111.566 114.554 0.062 0.000 2.907 93 T HA 0.198 4.548 4.350 -0.000 0.000 0.284 93 T C 0.633 175.389 174.700 0.094 0.000 1.004 93 T CA -0.589 61.539 62.100 0.046 0.000 1.063 93 T CB 1.248 70.194 68.868 0.130 0.000 0.992 93 T HN 0.712 nan 8.240 nan 0.000 0.483 94 N N 1.077 119.830 118.700 0.087 0.000 2.453 94 N HA -0.024 4.716 4.740 -0.000 0.000 0.183 94 N C 0.347 175.894 175.510 0.061 0.000 1.041 94 N CA 0.565 53.663 53.050 0.080 0.000 0.900 94 N CB -0.076 38.448 38.487 0.061 0.000 0.961 94 N HN 0.814 nan 8.380 nan 0.000 0.443 95 S N -2.496 113.243 115.700 0.066 0.000 2.596 95 S HA 0.509 4.979 4.470 -0.000 0.000 0.270 95 S C -3.228 171.426 174.600 0.090 0.000 1.155 95 S CA -1.536 56.701 58.200 0.061 0.000 0.827 95 S CB 1.539 64.758 63.200 0.031 0.000 1.130 95 S HN 0.001 nan 8.310 nan 0.000 0.467 96 P HA 0.070 nan 4.420 nan 0.000 0.264 96 P C -0.196 177.186 177.300 0.138 0.000 1.183 96 P CA 0.052 63.221 63.100 0.116 0.000 0.763 96 P CB 0.431 32.183 31.700 0.086 0.000 0.807 97 V N 3.811 123.859 119.914 0.223 0.000 2.546 97 V HA 0.240 4.360 4.120 -0.000 0.000 0.284 97 V C -0.078 176.197 176.094 0.302 0.000 1.050 97 V CA -0.098 62.371 62.300 0.282 0.000 0.981 97 V CB 0.729 32.873 31.823 0.535 0.000 0.990 97 V HN 0.512 nan 8.190 nan 0.000 0.474 98 E N 5.765 126.063 120.200 0.162 0.000 2.272 98 E HA 0.388 4.738 4.350 -0.000 0.000 0.269 98 E C -0.872 175.688 176.600 -0.067 0.000 0.877 98 E CA -0.767 55.697 56.400 0.107 0.000 0.755 98 E CB 2.353 32.081 29.700 0.048 0.000 1.192 98 E HN 0.664 nan 8.360 nan 0.000 0.422 99 L N 2.528 123.648 121.223 -0.172 0.000 2.543 99 L HA -0.020 4.319 4.340 -0.000 0.000 0.285 99 L C 1.319 178.079 176.870 -0.183 0.000 1.236 99 L CA 0.520 55.174 54.840 -0.311 0.000 0.871 99 L CB -0.130 41.764 42.059 -0.276 0.000 1.121 99 L HN 0.605 nan 8.230 nan 0.000 0.501 100 R N 0.063 120.449 120.500 -0.190 0.000 3.989 100 R HA -0.210 4.130 4.340 -0.000 0.000 0.335 100 R C 0.224 176.442 176.300 -0.137 0.000 1.223 100 R CA 1.210 57.227 56.100 -0.139 0.000 0.962 100 R CB -1.121 29.122 30.300 -0.095 0.000 1.393 100 R HN 0.688 nan 8.270 nan 0.000 0.554 101 E N 1.958 122.062 120.200 -0.160 0.000 2.115 101 E HA 0.227 4.577 4.350 -0.000 0.000 0.282 101 E C -2.366 174.104 176.600 -0.216 0.000 0.987 101 E CA -2.358 53.956 56.400 -0.144 0.000 0.797 101 E CB 1.075 30.716 29.700 -0.098 0.000 1.086 101 E HN -0.116 nan 8.360 nan 0.000 0.397 102 P HA -0.035 nan 4.420 nan 0.000 0.263 102 P C -0.538 176.600 177.300 -0.270 0.000 1.168 102 P CA 0.496 63.456 63.100 -0.234 0.000 0.759 102 P CB 0.445 32.057 31.700 -0.146 0.000 0.782 103 N N 1.313 119.778 118.700 -0.390 0.000 3.344 103 N HA 0.507 5.247 4.740 -0.000 0.000 0.296 103 N C -2.037 173.393 175.510 -0.133 0.000 1.571 103 N CA -0.399 52.470 53.050 -0.303 0.000 0.844 103 N CB 1.730 39.958 38.487 -0.431 0.000 1.718 103 N HN -0.019 nan 8.380 nan 0.000 0.589 104 V N 1.586 121.539 119.914 0.065 0.000 2.668 104 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 104 V C -0.236 175.890 176.094 0.053 0.000 1.071 104 V CA -0.690 61.679 62.300 0.114 0.000 0.894 104 V CB 1.868 33.714 31.823 0.039 0.000 1.008 104 V HN 0.488 nan 8.190 nan 0.000 0.425 105 L N 5.350 126.400 121.223 -0.288 0.000 2.331 105 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 105 L C -0.596 176.193 176.870 -0.135 0.000 1.106 105 L CA -0.114 54.388 54.840 -0.564 0.000 0.824 105 L CB 1.116 42.385 42.059 -1.317 0.000 1.142 105 L HN 0.510 nan 8.230 nan 0.000 0.443 106 I N 3.047 123.669 120.570 0.087 0.000 2.406 106 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 106 I C -0.516 175.771 176.117 0.283 0.000 0.999 106 I CA -0.380 61.063 61.300 0.239 0.000 1.124 106 I CB 1.971 40.124 38.000 0.256 0.000 1.289 106 I HN 0.530 nan 8.210 nan 0.000 0.441 107 c N 7.625 126.379 118.600 0.256 0.000 2.239 107 c HA 0.448 5.018 4.570 -0.000 0.000 0.323 107 c C -0.331 173.758 174.090 -0.002 0.000 1.205 107 c CA -0.582 55.749 56.329 0.004 0.000 1.584 107 c CB -0.556 41.684 42.510 -0.450 0.000 2.201 107 c HN 0.603 nan 8.230 nan 0.000 0.475 108 F N 7.828 127.671 119.950 -0.178 0.000 2.371 108 F HA 0.623 5.150 4.527 -0.000 0.000 0.363 108 F C -0.175 175.455 175.800 -0.284 0.000 1.122 108 F CA -1.302 56.502 58.000 -0.328 0.000 1.129 108 F CB 0.451 39.303 39.000 -0.247 0.000 1.173 108 F HN 0.481 nan 8.300 nan 0.000 0.489 109 I N 5.986 126.170 120.570 -0.643 0.000 2.328 109 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 109 I C -0.733 175.025 176.117 -0.598 0.000 1.012 109 I CA -0.431 60.523 61.300 -0.578 0.000 1.195 109 I CB 1.185 38.887 38.000 -0.497 0.000 1.350 109 I HN 0.474 nan 8.210 nan 0.000 0.464 110 D N 5.174 125.226 120.400 -0.581 0.000 2.523 110 D HA 0.369 5.009 4.640 -0.000 0.000 0.236 110 D C -0.719 175.539 176.300 -0.069 0.000 1.094 110 D CA -0.598 53.133 54.000 -0.449 0.000 0.942 110 D CB 1.453 41.658 40.800 -0.991 0.000 1.447 110 D HN 0.361 nan 8.370 nan 0.000 0.479 111 K N 0.676 121.018 120.400 -0.097 0.000 3.257 111 K HA -0.185 4.135 4.320 -0.000 0.000 0.270 111 K C -0.921 175.677 176.600 -0.003 0.000 0.984 111 K CA 0.747 56.986 56.287 -0.080 0.000 0.739 111 K CB -1.875 30.587 32.500 -0.064 0.000 1.351 111 K HN 0.394 nan 8.250 nan 0.000 0.463 112 F N -2.847 117.039 119.950 -0.108 0.000 2.629 112 F HA 0.826 5.353 4.527 -0.000 0.000 0.316 112 F C -0.349 175.486 175.800 0.058 0.000 1.081 112 F CA -0.924 56.992 58.000 -0.140 0.000 0.954 112 F CB 2.465 41.235 39.000 -0.383 0.000 1.337 112 F HN -0.133 nan 8.300 nan 0.000 0.474 113 T N 1.967 116.661 114.554 0.233 0.000 2.977 113 T HA 0.439 4.789 4.350 -0.000 0.000 0.345 113 T C -3.238 171.710 174.700 0.414 0.000 1.562 113 T CA -1.135 61.128 62.100 0.272 0.000 1.090 113 T CB 1.991 70.962 68.868 0.172 0.000 1.383 113 T HN 0.658 nan 8.240 nan 0.000 0.484 114 P HA 0.319 nan 4.420 nan 0.000 0.274 114 P C -2.646 174.615 177.300 -0.065 0.000 1.246 114 P CA -1.423 61.729 63.100 0.088 0.000 0.795 114 P CB -0.248 31.508 31.700 0.092 0.000 1.006 115 P HA 0.089 nan 4.420 nan 0.000 0.241 115 P C -0.780 175.844 177.300 -1.125 0.000 1.760 115 P CA 0.292 62.565 63.100 -1.379 0.000 1.081 115 P CB -0.283 29.872 31.700 -2.574 0.000 1.975 116 V N 3.021 122.731 119.914 -0.340 0.000 2.697 116 V HA 0.394 4.514 4.120 -0.000 0.000 0.300 116 V C 0.014 176.016 176.094 -0.154 0.000 1.115 116 V CA -0.770 61.400 62.300 -0.216 0.000 0.912 116 V CB 2.514 34.102 31.823 -0.392 0.000 1.024 116 V HN 0.304 nan 8.190 nan 0.000 0.431 117 V N 1.437 121.333 119.914 -0.029 0.000 3.178 117 V HA 0.772 4.892 4.120 -0.000 0.000 0.302 117 V C -1.168 174.815 176.094 -0.186 0.000 1.262 117 V CA -0.853 61.334 62.300 -0.187 0.000 1.030 117 V CB 2.427 34.090 31.823 -0.266 0.000 1.074 117 V HN 0.825 nan 8.190 nan 0.000 0.438 118 N N 1.212 119.759 118.700 -0.255 0.000 2.443 118 N HA 0.716 5.456 4.740 -0.000 0.000 0.269 118 N C -1.353 173.980 175.510 -0.294 0.000 0.985 118 N CA -0.356 52.565 53.050 -0.214 0.000 0.921 118 N CB 1.910 40.288 38.487 -0.182 0.000 1.195 118 N HN 0.791 nan 8.380 nan 0.000 0.492 119 V N 2.354 122.055 119.914 -0.355 0.000 2.540 119 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 119 V C -0.171 175.693 176.094 -0.385 0.000 1.035 119 V CA -0.653 61.325 62.300 -0.537 0.000 0.873 119 V CB 1.517 32.684 31.823 -1.094 0.000 0.992 119 V HN 0.855 nan 8.190 nan 0.000 0.428 120 T N 0.043 114.378 114.554 -0.364 0.000 2.909 120 T HA 0.662 5.012 4.350 -0.000 0.000 0.299 120 T C -1.229 173.340 174.700 -0.218 0.000 1.073 120 T CA -0.685 61.302 62.100 -0.188 0.000 0.999 120 T CB 1.447 70.269 68.868 -0.076 0.000 1.098 120 T HN 0.458 nan 8.240 nan 0.000 0.477 121 W N 1.102 122.395 121.300 -0.011 0.000 2.516 121 W HA 0.742 5.402 4.660 -0.000 0.000 0.343 121 W C -0.591 175.952 176.519 0.042 0.000 1.094 121 W CA -1.096 56.259 57.345 0.017 0.000 1.250 121 W CB 1.401 30.882 29.460 0.035 0.000 1.308 121 W HN 0.512 nan 8.180 nan 0.000 0.588 122 L N 2.953 124.394 121.223 0.363 0.000 2.406 122 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 122 L C -0.213 176.748 176.870 0.151 0.000 0.980 122 L CA -1.021 53.941 54.840 0.204 0.000 0.831 122 L CB 1.832 43.969 42.059 0.131 0.000 1.253 122 L HN 0.364 nan 8.230 nan 0.000 0.406 123 R N 4.574 125.091 120.500 0.028 0.000 2.215 123 R HA 0.293 4.633 4.340 -0.000 0.000 0.337 123 R C -0.414 175.790 176.300 -0.160 0.000 1.010 123 R CA -0.292 55.658 56.100 -0.251 0.000 0.871 123 R CB 0.361 30.550 30.300 -0.185 0.000 1.134 123 R HN 0.726 nan 8.270 nan 0.000 0.477 124 N N 3.516 122.115 118.700 -0.168 0.000 2.738 124 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 124 N C 0.532 176.039 175.510 -0.005 0.000 1.047 124 N CA 1.394 54.409 53.050 -0.059 0.000 0.707 124 N CB -1.218 37.233 38.487 -0.061 0.000 0.937 124 N HN 1.087 nan 8.380 nan 0.000 0.545 125 G N -1.319 107.496 108.800 0.025 0.000 2.189 125 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 125 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 125 G C 0.053 174.972 174.900 0.032 0.000 0.975 125 G CA 1.175 46.297 45.100 0.038 0.000 0.644 125 G HN 0.567 nan 8.290 nan 0.000 0.537 126 K N 1.143 121.560 120.400 0.028 0.000 2.259 126 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 126 K C -2.475 174.160 176.600 0.058 0.000 0.936 126 K CA -2.221 54.087 56.287 0.034 0.000 0.810 126 K CB 2.591 35.105 32.500 0.023 0.000 1.143 126 K HN -0.022 nan 8.250 nan 0.000 0.427 127 P HA -0.022 nan 4.420 nan 0.000 0.264 127 P C -0.644 176.719 177.300 0.104 0.000 1.193 127 P CA -0.095 63.057 63.100 0.088 0.000 0.763 127 P CB 0.645 32.384 31.700 0.065 0.000 0.810 128 V N 3.927 123.935 119.914 0.157 0.000 2.513 128 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 128 V C 1.134 177.319 176.094 0.151 0.000 1.035 128 V CA -0.025 62.363 62.300 0.146 0.000 0.889 128 V CB 1.444 33.368 31.823 0.167 0.000 0.988 128 V HN 0.566 nan 8.190 nan 0.000 0.440 129 T N 0.457 115.074 114.554 0.105 0.000 2.980 129 T HA 0.046 4.396 4.350 -0.000 0.000 0.252 129 T C 0.846 175.590 174.700 0.074 0.000 0.962 129 T CA 0.543 62.704 62.100 0.101 0.000 0.932 129 T CB 0.354 69.270 68.868 0.080 0.000 1.188 129 T HN 0.827 nan 8.240 nan 0.000 0.500 130 T N 1.034 115.620 114.554 0.053 0.000 2.829 130 T HA 0.407 4.757 4.350 -0.000 0.000 0.293 130 T C 1.593 176.302 174.700 0.016 0.000 0.970 130 T CA 0.486 62.606 62.100 0.034 0.000 1.168 130 T CB 0.394 69.280 68.868 0.030 0.000 0.911 130 T HN 0.520 nan 8.240 nan 0.000 0.535 131 G N 2.158 110.968 108.800 0.018 0.000 2.175 131 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 131 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 131 G C 0.263 175.170 174.900 0.011 0.000 0.979 131 G CA 0.209 45.312 45.100 0.005 0.000 0.663 131 G HN 1.960 nan 8.290 nan 0.000 0.533 132 V N -0.734 119.203 119.914 0.040 0.000 2.775 132 V HA 0.837 4.957 4.120 -0.000 0.000 0.299 132 V C 0.397 176.573 176.094 0.136 0.000 1.062 132 V CA 0.240 62.598 62.300 0.096 0.000 1.063 132 V CB 1.472 33.412 31.823 0.196 0.000 0.994 132 V HN 1.599 nan 8.190 nan 0.000 0.483 133 S N 2.468 118.284 115.700 0.194 0.000 2.651 133 S HA 0.868 5.338 4.470 -0.000 0.000 0.279 133 S C -0.873 173.829 174.600 0.170 0.000 1.148 133 S CA -0.365 57.932 58.200 0.163 0.000 0.837 133 S CB 2.279 65.559 63.200 0.135 0.000 1.138 133 S HN 1.336 nan 8.310 nan 0.000 0.478 134 E N -0.587 119.638 120.200 0.041 0.000 2.430 134 E HA 0.624 4.974 4.350 -0.000 0.000 0.279 134 E C -0.977 175.591 176.600 -0.053 0.000 1.003 134 E CA -1.099 55.178 56.400 -0.206 0.000 0.801 134 E CB 1.351 30.571 29.700 -0.801 0.000 1.313 134 E HN 0.787 nan 8.360 nan 0.000 0.459 135 T N -1.833 112.685 114.554 -0.060 0.000 2.922 135 T HA 0.653 5.003 4.350 -0.000 0.000 0.281 135 T C 0.687 175.307 174.700 -0.133 0.000 1.005 135 T CA -0.207 61.912 62.100 0.033 0.000 0.982 135 T CB 1.141 70.130 68.868 0.202 0.000 1.158 135 T HN 0.742 nan 8.240 nan 0.000 0.566 136 V N -1.646 118.191 119.914 -0.128 0.000 3.403 136 V HA 0.634 4.754 4.120 -0.000 0.000 0.305 136 V C -0.146 175.860 176.094 -0.147 0.000 1.060 136 V CA -1.355 60.806 62.300 -0.231 0.000 1.053 136 V CB -0.317 31.341 31.823 -0.274 0.000 1.198 136 V HN 0.754 nan 8.190 nan 0.000 0.447 137 F N 1.599 121.630 119.950 0.135 0.000 2.504 137 F HA 0.507 5.034 4.527 -0.000 0.000 0.369 137 F C 0.380 176.352 175.800 0.286 0.000 1.082 137 F CA -0.015 58.104 58.000 0.199 0.000 1.216 137 F CB -0.005 39.019 39.000 0.040 0.000 1.108 137 F HN 0.268 nan 8.300 nan 0.000 0.554 138 L N 5.898 127.369 121.223 0.413 0.000 2.334 138 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 138 L C -2.161 174.878 176.870 0.282 0.000 1.036 138 L CA -2.278 52.756 54.840 0.324 0.000 0.807 138 L CB 1.293 43.534 42.059 0.304 0.000 1.231 138 L HN 0.351 nan 8.230 nan 0.000 0.438 139 P HA 0.294 nan 4.420 nan 0.000 0.274 139 P C -1.178 176.077 177.300 -0.075 0.000 1.231 139 P CA -0.454 62.627 63.100 -0.032 0.000 0.790 139 P CB 1.207 32.892 31.700 -0.025 0.000 0.951 140 R N 0.672 121.058 120.500 -0.190 0.000 2.795 140 R HA 0.210 4.550 4.340 -0.000 0.000 0.275 140 R C 1.222 177.402 176.300 -0.201 0.000 0.981 140 R CA -0.753 55.250 56.100 -0.162 0.000 0.917 140 R CB 1.337 31.519 30.300 -0.196 0.000 1.202 140 R HN 0.418 nan 8.270 nan 0.000 0.469 141 E N 1.385 121.473 120.200 -0.188 0.000 2.160 141 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 141 E C 0.540 176.828 176.600 -0.520 0.000 0.991 141 E CA 1.774 58.019 56.400 -0.259 0.000 0.810 141 E CB 0.133 29.726 29.700 -0.178 0.000 0.742 141 E HN 0.600 nan 8.360 nan 0.000 0.466 142 D N -1.800 118.352 120.400 -0.413 0.000 2.363 142 D HA -0.098 4.542 4.640 -0.000 0.000 0.226 142 D C -0.100 175.917 176.300 -0.472 0.000 1.020 142 D CA 0.360 54.091 54.000 -0.448 0.000 0.892 142 D CB -0.653 40.004 40.800 -0.238 0.000 0.900 142 D HN 0.344 nan 8.370 nan 0.000 0.531 143 H N -2.252 116.665 119.070 -0.256 0.000 3.237 143 H HA -0.141 4.415 4.556 -0.000 0.000 0.231 143 H C 0.013 174.992 175.328 -0.582 0.000 1.148 143 H CA 0.311 56.134 56.048 -0.374 0.000 1.155 143 H CB -1.813 27.802 29.762 -0.246 0.000 1.210 143 H HN 0.238 nan 8.280 nan 0.000 0.317 144 L N -0.430 120.522 121.223 -0.452 0.000 2.657 144 L HA 0.580 4.920 4.340 -0.000 0.000 0.240 144 L C 0.441 176.811 176.870 -0.833 0.000 1.151 144 L CA -0.695 53.845 54.840 -0.501 0.000 0.831 144 L CB 0.375 42.273 42.059 -0.269 0.000 1.539 144 L HN -0.077 nan 8.230 nan 0.000 0.511 145 F N -1.322 118.285 119.950 -0.571 0.000 2.631 145 F HA 0.649 5.176 4.527 -0.000 0.000 0.328 145 F C -0.249 175.202 175.800 -0.582 0.000 1.067 145 F CA -0.813 56.842 58.000 -0.575 0.000 0.969 145 F CB 1.609 40.221 39.000 -0.646 0.000 1.332 145 F HN 0.163 nan 8.300 nan 0.000 0.490 146 R N 0.501 121.010 120.500 0.014 0.000 2.867 146 R HA 0.804 5.144 4.340 -0.000 0.000 0.268 146 R C -1.522 174.898 176.300 0.201 0.000 1.014 146 R CA -1.281 54.855 56.100 0.061 0.000 0.946 146 R CB 2.684 33.079 30.300 0.158 0.000 1.208 146 R HN 0.613 nan 8.270 nan 0.000 0.477 147 K N 1.201 121.629 120.400 0.046 0.000 2.598 147 K HA 0.412 4.732 4.320 -0.000 0.000 0.271 147 K C -1.883 174.661 176.600 -0.092 0.000 0.947 147 K CA -0.574 55.756 56.287 0.073 0.000 0.854 147 K CB 1.283 33.821 32.500 0.062 0.000 1.401 147 K HN 0.359 nan 8.250 nan 0.000 0.415 148 F N 1.751 121.736 119.950 0.058 0.000 2.540 148 F HA 0.440 4.967 4.527 -0.000 0.000 0.317 148 F C -0.354 175.263 175.800 -0.306 0.000 1.104 148 F CA -0.556 57.388 58.000 -0.093 0.000 0.913 148 F CB 1.830 40.710 39.000 -0.200 0.000 1.170 148 F HN 0.465 nan 8.300 nan 0.000 0.450 149 H N 1.384 120.313 119.070 -0.234 0.000 2.538 149 H HA 0.565 5.121 4.556 -0.000 0.000 0.353 149 H C -1.408 173.904 175.328 -0.026 0.000 1.109 149 H CA -0.915 55.085 56.048 -0.079 0.000 1.192 149 H CB 1.407 31.130 29.762 -0.066 0.000 1.555 149 H HN 0.458 nan 8.280 nan 0.000 0.518 150 Y N 1.715 122.278 120.300 0.439 0.000 2.524 150 Y HA 0.482 5.032 4.550 -0.000 0.000 0.344 150 Y C -0.900 174.981 175.900 -0.031 0.000 1.012 150 Y CA -1.213 57.031 58.100 0.240 0.000 1.068 150 Y CB 1.837 40.351 38.460 0.090 0.000 1.249 150 Y HN 0.391 nan 8.280 nan 0.000 0.468 151 L N 4.714 125.764 121.223 -0.289 0.000 2.504 151 L HA 0.634 4.974 4.340 -0.000 0.000 0.265 151 L C -3.180 173.463 176.870 -0.379 0.000 0.975 151 L CA -2.406 52.038 54.840 -0.661 0.000 0.864 151 L CB 1.717 42.742 42.059 -1.722 0.000 1.212 151 L HN 0.254 nan 8.230 nan 0.000 0.416 152 P HA 0.445 nan 4.420 nan 0.000 0.276 152 P C -1.383 175.952 177.300 0.057 0.000 1.230 152 P CA 0.180 63.263 63.100 -0.029 0.000 0.776 152 P CB 0.564 32.237 31.700 -0.045 0.000 0.888 153 F N 2.177 121.978 119.950 -0.249 0.000 2.745 153 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 153 F C -2.363 173.362 175.800 -0.124 0.000 1.155 153 F CA -1.819 56.064 58.000 -0.196 0.000 0.937 153 F CB 0.595 39.396 39.000 -0.332 0.000 1.361 153 F HN 0.028 nan 8.300 nan 0.000 0.472 154 L N 3.361 124.476 121.223 -0.179 0.000 2.318 154 L HA 0.685 5.025 4.340 -0.000 0.000 0.277 154 L C -2.630 174.126 176.870 -0.189 0.000 1.008 154 L CA -2.173 52.500 54.840 -0.277 0.000 0.846 154 L CB 1.051 43.049 42.059 -0.100 0.000 1.220 154 L HN 0.425 nan 8.230 nan 0.000 0.423 155 P HA 0.268 nan 4.420 nan 0.000 0.267 155 P C -1.235 176.006 177.300 -0.099 0.000 1.201 155 P CA 0.096 63.139 63.100 -0.095 0.000 0.775 155 P CB 0.694 32.267 31.700 -0.212 0.000 0.854 156 S N -1.427 114.248 115.700 -0.043 0.000 2.586 156 S HA 0.249 4.719 4.470 -0.000 0.000 0.277 156 S C 0.452 175.058 174.600 0.010 0.000 1.131 156 S CA -0.183 57.963 58.200 -0.090 0.000 0.848 156 S CB 0.305 63.514 63.200 0.015 0.000 1.091 156 S HN 0.435 nan 8.310 nan 0.000 0.453 157 T N -1.040 113.522 114.554 0.015 0.000 3.160 157 T HA 0.195 4.545 4.350 -0.000 0.000 0.257 157 T C 0.853 175.626 174.700 0.122 0.000 1.147 157 T CA 0.965 63.158 62.100 0.155 0.000 1.064 157 T CB -0.486 68.480 68.868 0.163 0.000 0.949 157 T HN 0.708 nan 8.240 nan 0.000 0.526 158 E N 0.830 121.085 120.200 0.091 0.000 2.201 158 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 158 E C -0.084 176.557 176.600 0.068 0.000 0.957 158 E CA 0.090 56.531 56.400 0.069 0.000 0.858 158 E CB 0.228 29.955 29.700 0.044 0.000 0.816 158 E HN 0.500 nan 8.360 nan 0.000 0.475 159 D N 1.591 122.048 120.400 0.095 0.000 2.304 159 D HA 0.157 4.797 4.640 -0.000 0.000 0.250 159 D C -0.203 176.142 176.300 0.076 0.000 1.107 159 D CA -0.010 54.005 54.000 0.025 0.000 0.885 159 D CB 1.985 42.812 40.800 0.044 0.000 1.192 159 D HN -0.107 nan 8.370 nan 0.000 0.436 160 V N -0.106 119.754 119.914 -0.091 0.000 2.735 160 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 160 V C -1.221 174.767 176.094 -0.177 0.000 1.061 160 V CA -0.848 61.465 62.300 0.022 0.000 0.913 160 V CB 1.237 33.165 31.823 0.174 0.000 1.005 160 V HN 0.349 nan 8.190 nan 0.000 0.428 161 Y N 0.493 120.812 120.300 0.033 0.000 2.598 161 Y HA 0.805 5.355 4.550 -0.000 0.000 0.340 161 Y C -0.167 175.751 175.900 0.031 0.000 1.038 161 Y CA -0.911 57.229 58.100 0.067 0.000 1.100 161 Y CB 2.111 40.604 38.460 0.055 0.000 1.281 161 Y HN 0.692 nan 8.280 nan 0.000 0.488 162 D N 0.191 120.788 120.400 0.328 0.000 2.947 162 D HA 0.199 4.839 4.640 -0.000 0.000 0.224 162 D C -1.638 174.752 176.300 0.151 0.000 1.230 162 D CA -0.298 53.835 54.000 0.220 0.000 0.871 162 D CB 2.668 43.578 40.800 0.183 0.000 1.671 162 D HN 0.554 nan 8.370 nan 0.000 0.507 163 c N 3.096 121.670 118.600 -0.044 0.000 2.239 163 c HA 0.455 5.025 4.570 -0.000 0.000 0.325 163 c C 0.325 174.236 174.090 -0.298 0.000 1.231 163 c CA -0.572 55.504 56.329 -0.422 0.000 1.652 163 c CB -0.501 41.623 42.510 -0.644 0.000 2.284 163 c HN 0.525 nan 8.230 nan 0.000 0.499 164 R N 5.210 125.532 120.500 -0.297 0.000 2.198 164 R HA 0.631 4.971 4.340 -0.000 0.000 0.339 164 R C -1.272 174.855 176.300 -0.289 0.000 1.020 164 R CA -0.242 55.728 56.100 -0.217 0.000 0.864 164 R CB 0.724 30.943 30.300 -0.135 0.000 1.105 164 R HN 0.677 nan 8.270 nan 0.000 0.463 165 V N 4.387 124.139 119.914 -0.270 0.000 2.459 165 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 165 V C -0.332 175.620 176.094 -0.236 0.000 1.029 165 V CA -0.699 61.416 62.300 -0.308 0.000 0.874 165 V CB 1.775 33.383 31.823 -0.358 0.000 0.985 165 V HN 0.805 nan 8.190 nan 0.000 0.438 166 E N 3.572 123.626 120.200 -0.244 0.000 2.210 166 E HA 0.562 4.912 4.350 -0.000 0.000 0.266 166 E C -1.193 175.266 176.600 -0.234 0.000 0.883 166 E CA -0.613 55.665 56.400 -0.204 0.000 0.761 166 E CB 2.140 31.724 29.700 -0.192 0.000 1.156 166 E HN 0.732 nan 8.360 nan 0.000 0.412 167 H N 2.876 121.750 119.070 -0.326 0.000 3.085 167 H HA 0.041 4.597 4.556 -0.000 0.000 0.356 167 H C -0.200 174.995 175.328 -0.222 0.000 1.178 167 H CA -0.609 55.203 56.048 -0.394 0.000 1.214 167 H CB 0.840 30.404 29.762 -0.330 0.000 1.881 167 H HN 0.713 nan 8.280 nan 0.000 0.538 168 W N 2.681 123.699 121.300 -0.470 0.000 2.436 168 W HA -0.070 4.590 4.660 -0.000 0.000 0.261 168 W C 1.671 178.154 176.519 -0.060 0.000 1.222 168 W CA 1.391 58.587 57.345 -0.247 0.000 1.191 168 W CB -0.937 28.352 29.460 -0.285 0.000 1.132 168 W HN 0.742 nan 8.180 nan 0.000 0.596 169 G N -0.350 108.657 108.800 0.344 0.000 2.777 169 G HA2 0.142 4.102 3.960 -0.000 0.000 0.211 169 G HA3 0.142 4.102 3.960 -0.000 0.000 0.211 169 G C 0.461 175.466 174.900 0.176 0.000 1.149 169 G CA -0.246 45.046 45.100 0.320 0.000 0.785 169 G HN -0.014 nan 8.290 nan 0.000 0.536 170 L N 1.244 122.553 121.223 0.143 0.000 2.264 170 L HA 0.304 4.644 4.340 -0.000 0.000 0.289 170 L C 0.397 177.292 176.870 0.042 0.000 1.044 170 L CA -0.868 54.004 54.840 0.053 0.000 0.807 170 L CB 1.725 43.786 42.059 0.004 0.000 1.192 170 L HN -0.061 nan 8.230 nan 0.000 0.425 171 D N 1.633 122.051 120.400 0.030 0.000 2.178 171 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 171 D C 0.437 176.745 176.300 0.013 0.000 0.980 171 D CA 1.394 55.409 54.000 0.025 0.000 0.842 171 D CB 0.379 41.189 40.800 0.017 0.000 0.948 171 D HN 0.518 nan 8.370 nan 0.000 0.472 172 E N -1.484 118.716 120.200 -0.001 0.000 2.408 172 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 172 E C -2.629 173.952 176.600 -0.031 0.000 0.935 172 E CA -2.033 54.359 56.400 -0.013 0.000 0.775 172 E CB 2.417 32.109 29.700 -0.012 0.000 1.277 172 E HN -0.257 nan 8.360 nan 0.000 0.455 173 P HA 0.036 nan 4.420 nan 0.000 0.268 173 P C -1.251 176.008 177.300 -0.068 0.000 1.204 173 P CA -0.241 62.819 63.100 -0.068 0.000 0.768 173 P CB 0.345 32.005 31.700 -0.066 0.000 0.842 174 L N 4.975 126.141 121.223 -0.094 0.000 2.275 174 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 174 L C -1.206 175.608 176.870 -0.093 0.000 1.046 174 L CA -0.264 54.523 54.840 -0.088 0.000 0.805 174 L CB 0.454 42.449 42.059 -0.108 0.000 1.193 174 L HN 0.147 nan 8.230 nan 0.000 0.426 175 L N 6.050 127.242 121.223 -0.052 0.000 2.305 175 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 175 L C -0.417 176.459 176.870 0.012 0.000 1.013 175 L CA -0.279 54.545 54.840 -0.027 0.000 0.819 175 L CB 1.286 43.352 42.059 0.011 0.000 1.227 175 L HN 0.412 nan 8.230 nan 0.000 0.417 176 K N 3.083 123.488 120.400 0.007 0.000 2.263 176 K HA 0.338 4.658 4.320 -0.000 0.000 0.272 176 K C -0.506 176.190 176.600 0.160 0.000 1.033 176 K CA -0.450 55.876 56.287 0.064 0.000 0.884 176 K CB 1.138 33.647 32.500 0.015 0.000 1.107 176 K HN 0.511 nan 8.250 nan 0.000 0.460 177 H N 1.653 120.788 119.070 0.109 0.000 2.505 177 H HA 0.275 4.831 4.556 -0.000 0.000 0.351 177 H C -1.057 174.431 175.328 0.265 0.000 1.151 177 H CA -0.177 55.971 56.048 0.166 0.000 1.339 177 H CB 1.025 30.843 29.762 0.094 0.000 1.483 177 H HN 0.653 nan 8.280 nan 0.000 0.558 178 W N 4.282 125.307 121.300 -0.458 0.000 3.274 178 W HA 0.278 4.938 4.660 -0.000 0.000 0.327 178 W C -1.691 174.692 176.519 -0.227 0.000 1.172 178 W CA -0.463 56.775 57.345 -0.179 0.000 1.217 178 W CB 1.092 30.529 29.460 -0.039 0.000 1.376 178 W HN 0.730 nan 8.180 nan 0.000 0.507 179 E N 4.113 123.753 120.200 -0.934 0.000 2.407 179 E HA 0.333 4.683 4.350 -0.000 0.000 0.279 179 E C -1.832 174.156 176.600 -1.020 0.000 1.012 179 E CA -1.143 54.868 56.400 -0.649 0.000 0.800 179 E CB 1.706 31.339 29.700 -0.112 0.000 1.276 179 E HN 0.269 nan 8.360 nan 0.000 0.452 180 F N 3.086 122.677 119.950 -0.599 0.000 2.506 180 F HA 0.174 4.701 4.527 0.000 0.000 0.369 180 F C -0.065 175.607 175.800 -0.214 0.000 1.114 180 F CA 0.046 57.848 58.000 -0.330 0.000 1.121 180 F CB 0.466 39.467 39.000 0.001 0.000 1.104 180 F HN 0.593 nan 8.300 nan 0.000 0.564 181 D N 3.000 122.998 120.400 -0.670 0.000 2.520 181 D HA 0.293 4.933 4.640 -0.000 0.000 0.223 181 D C 0.542 176.512 176.300 -0.550 0.000 1.186 181 D CA -0.096 53.614 54.000 -0.484 0.000 0.821 181 D CB -0.042 40.574 40.800 -0.307 0.000 1.072 181 D HN 0.429 nan 8.370 nan 0.000 0.518 182 A N 0.000 122.296 122.820 -0.873 0.000 2.254 182 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 182 A CA 0.000 51.693 52.037 -0.573 0.000 0.836 182 A CB 0.000 18.751 19.000 -0.415 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486