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 2qtn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRDI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 R N 1.844 122.296 120.500 -0.080 0.000 2.340 2 R HA 0.519 4.860 4.340 0.001 0.000 0.300 2 R C -0.894 175.324 176.300 -0.137 0.000 1.069 2 R CA -0.559 55.489 56.100 -0.088 0.000 0.984 2 R CB 0.858 31.113 30.300 -0.076 0.000 1.003 2 R HN 0.463 nan 8.270 nan 0.000 0.459 3 K N 4.044 124.398 120.400 -0.077 0.000 2.312 3 K HA 0.278 4.598 4.320 0.001 0.000 0.287 3 K C -0.328 176.212 176.600 -0.100 0.000 1.062 3 K CA -0.009 56.272 56.287 -0.010 0.000 0.934 3 K CB 0.758 33.263 32.500 0.009 0.000 1.027 3 K HN 0.501 nan 8.250 nan 0.000 0.478 4 I N 1.479 121.964 120.570 -0.142 0.000 2.608 4 I HA 0.307 4.477 4.170 0.001 0.000 0.295 4 I C 0.421 176.473 176.117 -0.110 0.000 1.049 4 I CA -0.965 60.158 61.300 -0.295 0.000 1.063 4 I CB 2.229 39.785 38.000 -0.739 0.000 1.248 4 I HN 0.641 nan 8.210 nan 0.000 0.424 5 G N 6.046 114.737 108.800 -0.182 0.000 2.412 5 G HA2 0.706 4.667 3.960 0.001 0.000 0.318 5 G HA3 0.706 4.667 3.960 0.001 0.000 0.318 5 G C -0.796 173.960 174.900 -0.240 0.000 1.146 5 G CA -0.320 44.703 45.100 -0.128 0.000 0.882 5 G HN 0.326 nan 8.290 nan 0.000 0.501 6 I N 1.280 121.694 120.570 -0.259 0.000 2.533 6 I HA 0.415 4.586 4.170 0.001 0.000 0.290 6 I C -0.629 175.151 176.117 -0.562 0.000 1.056 6 I CA -0.664 60.424 61.300 -0.353 0.000 1.057 6 I CB 1.890 39.691 38.000 -0.331 0.000 1.240 6 I HN 0.311 nan 8.210 nan 0.000 0.423 7 I N 4.637 124.937 120.570 -0.450 0.000 2.447 7 I HA 0.517 4.688 4.170 0.001 0.000 0.287 7 I C 0.452 176.518 176.117 -0.085 0.000 1.023 7 I CA -0.407 60.690 61.300 -0.339 0.000 1.083 7 I CB 2.284 40.102 38.000 -0.302 0.000 1.245 7 I HN 0.635 nan 8.210 nan 0.000 0.434 8 G N 3.334 112.091 108.800 -0.073 0.000 2.461 8 G HA2 0.857 4.817 3.960 0.001 0.000 0.329 8 G HA3 0.857 4.817 3.960 0.001 0.000 0.329 8 G C -0.440 174.371 174.900 -0.149 0.000 1.170 8 G CA -0.624 44.527 45.100 0.085 0.000 0.935 8 G HN 0.922 nan 8.290 nan 0.000 0.492 9 G N -1.363 107.262 108.800 -0.290 0.000 2.321 9 G HA2 0.476 4.436 3.960 0.001 0.000 0.298 9 G HA3 0.476 4.436 3.960 0.001 0.000 0.298 9 G C 0.617 175.255 174.900 -0.437 0.000 1.385 9 G CA 0.817 45.603 45.100 -0.522 0.000 0.856 9 G HN 1.218 nan 8.290 nan 0.000 0.584 10 T N -2.568 111.823 114.554 -0.271 0.000 2.896 10 T HA 0.142 4.492 4.350 0.001 0.000 0.263 10 T C 1.423 176.153 174.700 0.050 0.000 1.050 10 T CA 1.676 63.739 62.100 -0.061 0.000 1.140 10 T CB -0.351 68.516 68.868 -0.002 0.000 0.877 10 T HN 1.436 nan 8.240 nan 0.000 0.457 11 F N 1.492 121.453 119.950 0.019 0.000 3.074 11 F HA -0.136 4.392 4.527 0.001 0.000 0.287 11 F C 0.066 175.884 175.800 0.029 0.000 0.932 11 F CA 0.393 58.367 58.000 -0.042 0.000 0.995 11 F CB -1.940 36.964 39.000 -0.160 0.000 0.966 11 F HN 0.321 nan 8.300 nan 0.000 0.721 12 D N 1.092 121.607 120.400 0.192 0.000 2.502 12 D HA 0.291 4.931 4.640 0.001 0.000 0.301 12 D C -2.496 173.897 176.300 0.155 0.000 1.202 12 D CA -1.850 52.282 54.000 0.219 0.000 0.878 12 D CB 1.051 41.960 40.800 0.182 0.000 1.062 12 D HN 0.009 nan 8.370 nan 0.000 0.499 13 P HA 0.456 nan 4.420 nan 0.000 0.285 13 P C -2.882 174.546 177.300 0.213 0.000 1.285 13 P CA -1.901 61.336 63.100 0.228 0.000 0.854 13 P CB 1.565 33.416 31.700 0.253 0.000 1.180 14 P HA 0.167 nan 4.420 nan 0.000 0.274 14 P C -0.763 176.579 177.300 0.070 0.000 1.237 14 P CA 0.596 63.804 63.100 0.180 0.000 0.793 14 P CB 0.385 32.087 31.700 0.004 0.000 0.977 15 H N -2.173 117.060 119.070 0.271 0.000 2.984 15 H HA 0.314 4.871 4.556 0.001 0.000 0.277 15 H C 0.252 175.570 175.328 -0.017 0.000 1.502 15 H CA -0.737 55.301 56.048 -0.018 0.000 1.195 15 H CB -0.466 29.237 29.762 -0.097 0.000 1.866 15 H HN 0.184 nan 8.280 nan 0.000 0.594 16 Y N -0.097 120.396 120.300 0.322 0.000 2.509 16 Y HA -0.006 4.544 4.550 0.001 0.000 0.293 16 Y C 2.495 178.619 175.900 0.375 0.000 1.133 16 Y CA 0.734 59.039 58.100 0.342 0.000 1.283 16 Y CB 0.015 38.755 38.460 0.467 0.000 1.001 16 Y HN 0.873 nan 8.280 nan 0.000 0.555 17 G N -0.701 108.356 108.800 0.429 0.000 2.418 17 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 17 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 17 G C 1.012 176.122 174.900 0.349 0.000 1.158 17 G CA 1.099 46.356 45.100 0.262 0.000 0.771 17 G HN 0.478 nan 8.290 nan 0.000 0.545 18 H N -0.732 118.568 119.070 0.383 0.000 2.353 18 H HA 0.016 4.573 4.556 0.001 0.000 0.300 18 H C 2.458 177.982 175.328 0.327 0.000 1.090 18 H CA 0.689 56.915 56.048 0.297 0.000 1.327 18 H CB 0.069 29.983 29.762 0.252 0.000 1.383 18 H HN 0.194 nan 8.280 nan 0.000 0.508 19 L N 0.383 121.873 121.223 0.445 0.000 2.072 19 L HA -0.125 4.216 4.340 0.001 0.000 0.205 19 L C 2.249 179.358 176.870 0.400 0.000 1.079 19 L CA 1.025 56.097 54.840 0.387 0.000 0.752 19 L CB -0.789 41.524 42.059 0.424 0.000 0.906 19 L HN 0.365 nan 8.230 nan 0.000 0.436 20 L N -0.430 121.044 121.223 0.418 0.000 1.994 20 L HA -0.231 4.110 4.340 0.001 0.000 0.208 20 L C 2.457 179.500 176.870 0.287 0.000 1.071 20 L CA 2.019 57.067 54.840 0.347 0.000 0.745 20 L CB -0.532 41.742 42.059 0.359 0.000 0.892 20 L HN 0.228 nan 8.230 nan 0.000 0.431 21 I N 0.331 121.061 120.570 0.266 0.000 2.163 21 I HA -0.289 3.882 4.170 0.001 0.000 0.243 21 I C 2.871 179.084 176.117 0.161 0.000 1.085 21 I CA 1.183 62.604 61.300 0.201 0.000 1.347 21 I CB -0.690 37.421 38.000 0.186 0.000 1.044 21 I HN 0.309 nan 8.210 nan 0.000 0.408 22 A N 1.255 124.136 122.820 0.101 0.000 1.851 22 A HA -0.314 4.006 4.320 0.001 0.000 0.216 22 A C 2.095 179.843 177.584 0.274 0.000 1.195 22 A CA 2.625 54.632 52.037 -0.052 0.000 0.622 22 A CB -1.118 17.551 19.000 -0.551 0.000 0.831 22 A HN 0.489 nan 8.150 nan 0.000 0.444 23 N N -0.580 118.420 118.700 0.501 0.000 2.069 23 N HA -0.182 4.559 4.740 0.001 0.000 0.191 23 N C 1.739 177.608 175.510 0.599 0.000 1.031 23 N CA 1.784 55.273 53.050 0.732 0.000 0.852 23 N CB -0.162 38.708 38.487 0.638 0.000 1.018 23 N HN 0.430 nan 8.380 nan 0.000 0.423 24 E N -0.215 120.201 120.200 0.360 0.000 2.085 24 E HA -0.125 4.226 4.350 0.001 0.000 0.194 24 E C 2.037 178.781 176.600 0.240 0.000 0.994 24 E CA 0.927 57.477 56.400 0.250 0.000 0.801 24 E CB -0.351 29.452 29.700 0.172 0.000 0.743 24 E HN 0.276 nan 8.360 nan 0.000 0.453 25 V N 0.793 120.839 119.914 0.220 0.000 2.488 25 V HA -0.211 3.909 4.120 0.001 0.000 0.246 25 V C 2.174 178.361 176.094 0.155 0.000 1.046 25 V CA 1.395 63.780 62.300 0.142 0.000 1.053 25 V CB -0.666 31.212 31.823 0.091 0.000 0.679 25 V HN 0.223 nan 8.190 nan 0.000 0.458 26 Y N 1.619 121.993 120.300 0.123 0.000 2.102 26 Y HA -0.351 4.199 4.550 0.001 0.000 0.280 26 Y C 2.480 178.385 175.900 0.009 0.000 1.178 26 Y CA 2.386 60.542 58.100 0.093 0.000 1.146 26 Y CB -0.640 37.980 38.460 0.268 0.000 0.968 26 Y HN 0.444 nan 8.280 nan 0.000 0.504 27 H N -0.656 118.375 119.070 -0.065 0.000 2.284 27 H HA 0.091 4.647 4.556 0.001 0.000 0.304 27 H C 2.419 177.672 175.328 -0.124 0.000 1.069 27 H CA 1.535 57.468 56.048 -0.190 0.000 1.327 27 H CB -0.799 28.944 29.762 -0.031 0.000 1.387 27 H HN 0.397 nan 8.280 nan 0.000 0.498 28 A N 0.757 123.634 122.820 0.096 0.000 1.927 28 A HA -0.156 4.165 4.320 0.001 0.000 0.220 28 A C 1.792 179.359 177.584 -0.028 0.000 1.185 28 A CA 1.761 53.819 52.037 0.033 0.000 0.639 28 A CB -0.673 18.355 19.000 0.048 0.000 0.820 28 A HN 0.385 nan 8.150 nan 0.000 0.451 29 L N -1.272 119.906 121.223 -0.074 0.000 2.769 29 L HA 0.157 4.498 4.340 0.001 0.000 0.240 29 L C -0.438 176.324 176.870 -0.180 0.000 1.163 29 L CA -0.383 54.380 54.840 -0.130 0.000 0.962 29 L CB -0.430 41.511 42.059 -0.196 0.000 1.258 29 L HN 0.307 nan 8.230 nan 0.000 0.513 30 N N 2.200 120.774 118.700 -0.210 0.000 2.629 30 N HA -0.159 4.582 4.740 0.001 0.000 0.278 30 N C -0.522 174.844 175.510 -0.239 0.000 1.102 30 N CA 0.872 53.755 53.050 -0.278 0.000 0.759 30 N CB -0.882 37.492 38.487 -0.189 0.000 0.911 30 N HN 0.349 nan 8.380 nan 0.000 0.553 31 L N 0.667 121.754 121.223 -0.227 0.000 2.416 31 L HA 0.238 4.578 4.340 0.001 0.000 0.262 31 L C 1.871 178.798 176.870 0.094 0.000 1.093 31 L CA -0.697 54.103 54.840 -0.066 0.000 0.801 31 L CB 0.766 42.838 42.059 0.022 0.000 1.191 31 L HN 0.195 nan 8.230 nan 0.000 0.459 32 E N 0.232 120.489 120.200 0.096 0.000 2.170 32 E HA 0.024 4.374 4.350 0.001 0.000 0.191 32 E C -0.365 176.401 176.600 0.276 0.000 0.981 32 E CA 0.721 57.219 56.400 0.163 0.000 0.830 32 E CB 0.452 30.191 29.700 0.064 0.000 0.775 32 E HN 0.591 nan 8.360 nan 0.000 0.470 33 E N -0.689 119.627 120.200 0.193 0.000 2.447 33 E HA 0.424 4.774 4.350 0.001 0.000 0.279 33 E C -1.564 175.079 176.600 0.072 0.000 1.053 33 E CA -0.605 55.904 56.400 0.182 0.000 0.840 33 E CB 2.666 32.528 29.700 0.269 0.000 1.409 33 E HN -0.205 nan 8.360 nan 0.000 0.461 34 V N 1.020 121.012 119.914 0.130 0.000 2.638 34 V HA 0.446 4.567 4.120 0.001 0.000 0.306 34 V C -1.394 174.748 176.094 0.079 0.000 1.052 34 V CA -0.814 61.434 62.300 -0.086 0.000 0.885 34 V CB 1.255 32.921 31.823 -0.261 0.000 0.999 34 V HN 0.535 nan 8.190 nan 0.000 0.424 35 W N 3.389 124.524 121.300 -0.276 0.000 2.573 35 W HA 0.663 5.324 4.660 0.001 0.000 0.326 35 W C -0.729 175.566 176.519 -0.374 0.000 1.049 35 W CA -1.843 55.385 57.345 -0.195 0.000 1.220 35 W CB 1.159 30.573 29.460 -0.077 0.000 1.373 35 W HN 0.362 nan 8.180 nan 0.000 0.507 36 F N 3.781 123.740 119.950 0.015 0.000 2.371 36 F HA 0.323 4.850 4.527 0.001 0.000 0.363 36 F C 0.473 176.234 175.800 -0.066 0.000 1.122 36 F CA -0.516 57.400 58.000 -0.141 0.000 1.129 36 F CB 0.664 39.319 39.000 -0.575 0.000 1.173 36 F HN -0.075 nan 8.300 nan 0.000 0.489 37 L N 7.256 128.630 121.223 0.252 0.000 2.288 37 L HA 0.385 4.726 4.340 0.001 0.000 0.283 37 L C -2.276 174.826 176.870 0.385 0.000 1.072 37 L CA -1.851 53.133 54.840 0.240 0.000 0.862 37 L CB 1.166 43.340 42.059 0.191 0.000 1.245 37 L HN 0.282 nan 8.230 nan 0.000 0.432 38 P HA 0.149 nan 4.420 nan 0.000 0.282 38 P C -1.062 176.337 177.300 0.166 0.000 1.249 38 P CA -0.453 62.868 63.100 0.368 0.000 0.806 38 P CB 1.062 32.919 31.700 0.262 0.000 0.984 39 N N 1.047 119.813 118.700 0.109 0.000 2.482 39 N HA 0.151 4.891 4.740 0.001 0.000 0.260 39 N C 0.276 175.795 175.510 0.017 0.000 1.236 39 N CA -0.462 52.607 53.050 0.032 0.000 0.938 39 N CB 0.310 38.791 38.487 -0.010 0.000 1.128 39 N HN 0.445 nan 8.380 nan 0.000 0.448 40 Q N 2.184 121.975 119.800 -0.016 0.000 2.259 40 Q HA 0.344 4.684 4.340 0.001 0.000 0.249 40 Q C -0.706 175.269 176.000 -0.042 0.000 0.914 40 Q CA -0.562 55.226 55.803 -0.026 0.000 0.904 40 Q CB 0.752 29.467 28.738 -0.038 0.000 1.213 40 Q HN 0.578 nan 8.270 nan 0.000 0.428 41 I N 0.631 121.176 120.570 -0.041 0.000 2.532 41 I HA 0.584 4.754 4.170 0.001 0.000 0.292 41 I C -2.158 173.911 176.117 -0.080 0.000 1.014 41 I CA -2.623 58.641 61.300 -0.061 0.000 1.340 41 I CB 1.167 39.132 38.000 -0.059 0.000 1.422 41 I HN 0.478 nan 8.210 nan 0.000 0.528 42 P HA 0.133 nan 4.420 nan 0.000 0.265 42 P C -2.122 175.107 177.300 -0.118 0.000 1.193 42 P CA -0.687 62.351 63.100 -0.102 0.000 0.765 42 P CB 0.118 31.728 31.700 -0.149 0.000 0.823 43 P HA -0.216 nan 4.420 nan 0.000 0.216 43 P C 0.894 178.193 177.300 -0.002 0.000 1.154 43 P CA 1.671 64.770 63.100 -0.002 0.000 0.865 43 P CB -0.527 31.196 31.700 0.039 0.000 0.789 44 H N -2.104 116.955 119.070 -0.018 0.000 2.556 44 H HA 0.227 4.784 4.556 0.001 0.000 0.273 44 H C 0.019 175.340 175.328 -0.011 0.000 1.030 44 H CA 0.101 56.141 56.048 -0.014 0.000 1.156 44 H CB -0.596 29.157 29.762 -0.014 0.000 1.326 44 H HN -0.000 nan 8.280 nan 0.000 0.609 45 K N 1.809 122.007 120.400 -0.336 0.000 2.679 45 K HA 0.107 4.428 4.320 0.001 0.000 0.188 45 K C -0.529 175.998 176.600 -0.121 0.000 1.055 45 K CA -0.282 55.858 56.287 -0.245 0.000 1.006 45 K CB 0.928 33.229 32.500 -0.331 0.000 1.317 45 K HN 0.560 nan 8.250 nan 0.000 0.584 46 Q N 0.468 120.227 119.800 -0.069 0.000 2.227 46 Q HA 0.295 4.635 4.340 0.001 0.000 0.332 46 Q C -0.115 175.867 176.000 -0.031 0.000 0.878 46 Q CA -0.638 55.137 55.803 -0.046 0.000 1.120 46 Q CB 1.420 30.135 28.738 -0.037 0.000 1.315 46 Q HN 0.503 nan 8.270 nan 0.000 0.414 47 G N 0.944 109.727 108.800 -0.029 0.000 3.400 47 G HA2 0.258 4.219 3.960 0.001 0.000 0.167 47 G HA3 0.258 4.219 3.960 0.001 0.000 0.167 47 G C 0.109 174.998 174.900 -0.018 0.000 1.196 47 G CA 0.195 45.283 45.100 -0.020 0.000 1.174 47 G HN 0.211 nan 8.290 nan 0.000 0.681 48 R N 0.006 120.500 120.500 -0.010 0.000 3.508 48 R HA -0.273 4.067 4.340 0.001 0.000 0.571 48 R C 0.118 176.413 176.300 -0.009 0.000 0.242 48 R CA 2.566 58.663 56.100 -0.005 0.000 1.588 48 R CB -1.331 28.971 30.300 0.002 0.000 0.785 48 R HN 0.575 nan 8.270 nan 0.000 0.576 49 D N -0.467 119.931 120.400 -0.004 0.000 2.992 49 D HA 0.257 4.897 4.640 0.001 0.000 0.372 49 D C -0.936 175.366 176.300 0.004 0.000 1.374 49 D CA -0.101 53.895 54.000 -0.006 0.000 0.769 49 D CB -0.292 40.513 40.800 0.008 0.000 1.215 49 D HN 0.398 nan 8.370 nan 0.000 0.473 50 I N 0.578 121.143 120.570 -0.008 0.000 2.378 50 I HA 0.406 4.576 4.170 0.001 0.000 0.291 50 I C -0.165 175.941 176.117 -0.018 0.000 0.992 50 I CA -0.247 61.056 61.300 0.004 0.000 1.154 50 I CB 1.418 39.412 38.000 -0.009 0.000 1.315 50 I HN -0.181 nan 8.210 nan 0.000 0.448 51 T N 5.748 120.298 114.554 -0.006 0.000 2.946 51 T HA 0.056 4.407 4.350 0.001 0.000 0.311 51 T C 0.463 175.154 174.700 -0.015 0.000 1.063 51 T CA 0.016 62.095 62.100 -0.034 0.000 1.139 51 T CB 0.249 69.117 68.868 0.000 0.000 0.994 51 T HN 0.783 nan 8.240 nan 0.000 0.547 52 S N 1.775 117.461 115.700 -0.024 0.000 2.652 52 S HA 0.241 4.711 4.470 0.001 0.000 0.270 52 S C 1.522 176.117 174.600 -0.008 0.000 1.243 52 S CA -0.855 57.334 58.200 -0.018 0.000 0.999 52 S CB 1.237 64.424 63.200 -0.022 0.000 0.973 52 S HN 0.507 nan 8.310 nan 0.000 0.544 53 V N 1.351 121.258 119.914 -0.012 0.000 2.594 53 V HA -0.171 3.950 4.120 0.001 0.000 0.253 53 V C 2.069 178.152 176.094 -0.018 0.000 1.069 53 V CA 2.291 64.585 62.300 -0.010 0.000 1.082 53 V CB -1.214 30.599 31.823 -0.015 0.000 0.680 53 V HN 0.946 nan 8.190 nan 0.000 0.469 54 E N 0.316 120.505 120.200 -0.018 0.000 2.007 54 E HA -0.180 4.171 4.350 0.001 0.000 0.194 54 E C 2.344 178.934 176.600 -0.017 0.000 0.999 54 E CA 1.752 58.141 56.400 -0.019 0.000 0.811 54 E CB -0.478 29.216 29.700 -0.009 0.000 0.762 54 E HN 0.596 nan 8.360 nan 0.000 0.450 55 S N 0.860 116.568 115.700 0.013 0.000 2.402 55 S HA -0.178 4.293 4.470 0.001 0.000 0.233 55 S C 1.867 176.449 174.600 -0.030 0.000 1.030 55 S CA 1.216 59.451 58.200 0.059 0.000 1.003 55 S CB -0.231 63.015 63.200 0.077 0.000 0.813 55 S HN 0.195 nan 8.310 nan 0.000 0.477 56 R N 0.620 121.106 120.500 -0.022 0.000 2.075 56 R HA 0.084 4.424 4.340 0.001 0.000 0.232 56 R C 2.194 178.429 176.300 -0.108 0.000 1.126 56 R CA 1.004 57.089 56.100 -0.025 0.000 0.963 56 R CB -0.442 29.878 30.300 0.034 0.000 0.858 56 R HN 0.350 nan 8.270 nan 0.000 0.435 57 L N 0.187 121.340 121.223 -0.116 0.000 2.093 57 L HA -0.159 4.181 4.340 0.001 0.000 0.208 57 L C 2.598 179.336 176.870 -0.221 0.000 1.085 57 L CA 0.986 55.729 54.840 -0.162 0.000 0.755 57 L CB -0.303 41.684 42.059 -0.120 0.000 0.904 57 L HN 0.115 nan 8.230 nan 0.000 0.435 58 Q N 0.133 119.785 119.800 -0.247 0.000 2.084 58 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 58 Q C 2.231 177.944 176.000 -0.478 0.000 0.978 58 Q CA 1.824 57.422 55.803 -0.340 0.000 0.844 58 Q CB -0.152 28.370 28.738 -0.361 0.000 0.898 58 Q HN 0.381 nan 8.270 nan 0.000 0.426 59 M N -0.929 118.339 119.600 -0.553 0.000 2.117 59 M HA -0.163 4.318 4.480 0.001 0.000 0.262 59 M C 1.834 177.943 176.300 -0.320 0.000 1.065 59 M CA 1.092 56.116 55.300 -0.459 0.000 1.114 59 M CB -0.280 32.149 32.600 -0.284 0.000 1.361 59 M HN 0.288 nan 8.290 nan 0.000 0.408 60 L N 0.467 121.499 121.223 -0.318 0.000 2.141 60 L HA -0.132 4.208 4.340 0.001 0.000 0.209 60 L C 2.290 178.936 176.870 -0.374 0.000 1.094 60 L CA 1.752 56.349 54.840 -0.406 0.000 0.763 60 L CB -0.559 41.208 42.059 -0.486 0.000 0.908 60 L HN 0.194 nan 8.230 nan 0.000 0.437 61 E N -0.388 119.633 120.200 -0.298 0.000 2.047 61 E HA -0.175 4.176 4.350 0.001 0.000 0.191 61 E C 2.268 178.745 176.600 -0.205 0.000 0.987 61 E CA 1.318 57.578 56.400 -0.233 0.000 0.799 61 E CB -0.297 29.287 29.700 -0.193 0.000 0.752 61 E HN 0.500 nan 8.360 nan 0.000 0.449 62 L N 0.494 121.588 121.223 -0.216 0.000 1.989 62 L HA -0.207 4.133 4.340 0.001 0.000 0.211 62 L C 2.541 179.322 176.870 -0.147 0.000 1.071 62 L CA 1.434 56.178 54.840 -0.161 0.000 0.749 62 L CB -0.624 41.334 42.059 -0.168 0.000 0.890 62 L HN 0.074 nan 8.230 nan 0.000 0.431 63 A N -0.525 122.176 122.820 -0.200 0.000 2.125 63 A HA -0.157 4.163 4.320 0.001 0.000 0.219 63 A C 2.106 179.578 177.584 -0.187 0.000 1.156 63 A CA 2.076 53.994 52.037 -0.200 0.000 0.671 63 A CB -0.635 18.203 19.000 -0.271 0.000 0.794 63 A HN 0.590 nan 8.150 nan 0.000 0.459 64 T N -4.257 110.168 114.554 -0.215 0.000 2.975 64 T HA 0.199 4.549 4.350 0.001 0.000 0.257 64 T C 1.210 175.866 174.700 -0.073 0.000 1.003 64 T CA 0.492 62.505 62.100 -0.144 0.000 0.932 64 T CB 0.065 68.767 68.868 -0.276 0.000 1.087 64 T HN 0.482 nan 8.240 nan 0.000 0.512 65 E N 2.675 122.826 120.200 -0.083 0.000 2.072 65 E HA -0.206 4.144 4.350 0.001 0.000 0.218 65 E C 2.243 178.821 176.600 -0.037 0.000 1.051 65 E CA 1.689 58.055 56.400 -0.057 0.000 0.880 65 E CB -0.519 29.150 29.700 -0.051 0.000 0.783 65 E HN 0.622 nan 8.360 nan 0.000 0.473 66 A N 0.993 123.798 122.820 -0.025 0.000 2.292 66 A HA -0.124 4.196 4.320 0.001 0.000 0.209 66 A C 0.018 177.583 177.584 -0.033 0.000 1.209 66 A CA 0.818 52.847 52.037 -0.013 0.000 0.746 66 A CB -0.195 18.810 19.000 0.009 0.000 0.764 66 A HN 0.071 nan 8.150 nan 0.000 0.492 67 E N -0.302 119.849 120.200 -0.081 0.000 2.207 67 E HA 0.144 4.495 4.350 0.001 0.000 0.250 67 E C 0.251 176.784 176.600 -0.111 0.000 0.890 67 E CA -0.346 55.919 56.400 -0.224 0.000 0.749 67 E CB 1.026 30.340 29.700 -0.643 0.000 1.193 67 E HN 0.600 nan 8.360 nan 0.000 0.423 68 E N 2.293 122.523 120.200 0.049 0.000 2.153 68 E HA -0.195 4.155 4.350 0.001 0.000 0.194 68 E C 0.990 177.654 176.600 0.106 0.000 0.988 68 E CA 0.935 57.374 56.400 0.066 0.000 0.811 68 E CB 0.196 29.927 29.700 0.051 0.000 0.746 68 E HN 0.478 nan 8.360 nan 0.000 0.466 69 H N -1.420 117.527 119.070 -0.204 0.000 2.533 69 H HA 0.128 4.684 4.556 0.001 0.000 0.271 69 H C -0.320 175.101 175.328 0.155 0.000 1.000 69 H CA -0.178 55.771 56.048 -0.165 0.000 1.149 69 H CB -0.926 28.525 29.762 -0.518 0.000 1.375 69 H HN 0.065 nan 8.280 nan 0.000 0.582 70 F N 1.975 121.833 119.950 -0.153 0.000 2.449 70 F HA 0.415 4.943 4.527 0.001 0.000 0.342 70 F C 0.002 175.855 175.800 0.088 0.000 1.127 70 F CA -1.112 56.908 58.000 0.033 0.000 0.975 70 F CB 1.910 40.919 39.000 0.015 0.000 1.146 70 F HN 0.111 nan 8.300 nan 0.000 0.444 71 S N 3.244 119.166 115.700 0.370 0.000 2.588 71 S HA 0.675 5.146 4.470 0.001 0.000 0.275 71 S C -1.013 173.616 174.600 0.050 0.000 1.130 71 S CA -0.948 57.312 58.200 0.100 0.000 0.855 71 S CB 2.005 65.171 63.200 -0.057 0.000 1.116 71 S HN 0.491 nan 8.310 nan 0.000 0.472 72 I N 1.320 121.829 120.570 -0.101 0.000 2.371 72 I HA 0.318 4.488 4.170 0.001 0.000 0.290 72 I C 0.006 175.999 176.117 -0.207 0.000 1.028 72 I CA -0.559 60.663 61.300 -0.129 0.000 1.345 72 I CB 0.888 38.784 38.000 -0.174 0.000 1.407 72 I HN 0.722 nan 8.210 nan 0.000 0.501 73 C N 7.533 126.757 119.300 -0.127 0.000 2.303 73 C HA 0.474 4.934 4.460 0.001 0.000 0.326 73 C C 1.009 175.969 174.990 -0.050 0.000 1.285 73 C CA -0.529 58.407 59.018 -0.136 0.000 1.675 73 C CB -0.167 27.585 27.740 0.021 0.000 2.289 73 C HN 0.848 nan 8.230 nan 0.000 0.512 74 L N 4.126 125.313 121.223 -0.060 0.000 2.700 74 L HA 0.224 4.564 4.340 0.001 0.000 0.234 74 L C 2.053 178.922 176.870 -0.002 0.000 1.156 74 L CA 0.069 54.892 54.840 -0.029 0.000 0.946 74 L CB -0.432 41.599 42.059 -0.047 0.000 1.216 74 L HN 0.764 nan 8.230 nan 0.000 0.493 75 E N 1.731 121.942 120.200 0.018 0.000 2.114 75 E HA -0.321 4.029 4.350 0.001 0.000 0.199 75 E C 1.978 178.591 176.600 0.022 0.000 1.008 75 E CA 1.926 58.346 56.400 0.033 0.000 0.810 75 E CB 0.109 29.846 29.700 0.061 0.000 0.739 75 E HN 0.511 nan 8.360 nan 0.000 0.456 76 E N -0.654 119.562 120.200 0.027 0.000 2.285 76 E HA -0.065 4.285 4.350 0.001 0.000 0.194 76 E C 1.701 178.301 176.600 -0.000 0.000 0.997 76 E CA 0.400 56.808 56.400 0.013 0.000 0.845 76 E CB -0.003 29.711 29.700 0.023 0.000 0.782 76 E HN 0.351 nan 8.360 nan 0.000 0.491 77 L N 0.919 122.143 121.223 0.002 0.000 2.552 77 L HA -0.003 4.338 4.340 0.001 0.000 0.227 77 L C 1.862 178.725 176.870 -0.012 0.000 1.146 77 L CA 0.573 55.409 54.840 -0.007 0.000 0.858 77 L CB -0.042 42.011 42.059 -0.009 0.000 0.969 77 L HN 0.132 nan 8.230 nan 0.000 0.451 78 S N -0.743 114.952 115.700 -0.009 0.000 2.710 78 S HA 0.187 4.658 4.470 0.001 0.000 0.224 78 S C 0.558 175.152 174.600 -0.010 0.000 0.948 78 S CA -0.484 57.711 58.200 -0.009 0.000 0.949 78 S CB -0.040 63.157 63.200 -0.005 0.000 0.778 78 S HN 0.308 nan 8.310 nan 0.000 0.498 79 R N 0.139 120.630 120.500 -0.015 0.000 2.686 79 R HA 0.455 4.796 4.340 0.001 0.000 0.283 79 R C 0.356 176.642 176.300 -0.024 0.000 0.978 79 R CA -0.874 55.215 56.100 -0.019 0.000 0.897 79 R CB 0.969 31.254 30.300 -0.024 0.000 1.192 79 R HN -0.035 nan 8.270 nan 0.000 0.457 80 K N 0.660 121.047 120.400 -0.021 0.000 2.218 80 K HA -0.073 4.248 4.320 0.001 0.000 0.205 80 K C 0.316 176.899 176.600 -0.027 0.000 1.046 80 K CA 1.688 57.963 56.287 -0.020 0.000 0.933 80 K CB -0.019 32.473 32.500 -0.014 0.000 0.728 80 K HN 0.723 nan 8.250 nan 0.000 0.454 81 G N -1.477 107.299 108.800 -0.040 0.000 2.727 81 G HA2 0.455 4.416 3.960 0.001 0.000 0.289 81 G HA3 0.455 4.416 3.960 0.001 0.000 0.289 81 G C -2.923 171.925 174.900 -0.087 0.000 1.418 81 G CA -1.442 43.624 45.100 -0.056 0.000 0.818 81 G HN -0.180 nan 8.290 nan 0.000 0.486 82 P HA 0.208 nan 4.420 nan 0.000 0.263 82 P C -0.203 176.943 177.300 -0.257 0.000 1.175 82 P CA 0.356 63.352 63.100 -0.172 0.000 0.761 82 P CB 0.947 32.535 31.700 -0.188 0.000 0.794 83 S N 2.315 117.855 115.700 -0.265 0.000 2.549 83 S HA 0.526 4.997 4.470 0.001 0.000 0.280 83 S C -0.990 173.417 174.600 -0.321 0.000 1.109 83 S CA -0.826 57.187 58.200 -0.313 0.000 0.905 83 S CB 0.579 63.701 63.200 -0.131 0.000 1.081 83 S HN 0.196 nan 8.310 nan 0.000 0.477 84 Y N 1.656 121.883 120.300 -0.121 0.000 2.457 84 Y HA 0.171 4.722 4.550 0.001 0.000 0.341 84 Y C 2.398 178.288 175.900 -0.016 0.000 1.240 84 Y CA 0.206 58.250 58.100 -0.093 0.000 1.437 84 Y CB 0.258 38.668 38.460 -0.083 0.000 1.328 84 Y HN 0.811 nan 8.280 nan 0.000 0.588 85 T N 0.873 115.487 114.554 0.101 0.000 2.699 85 T HA -0.316 4.035 4.350 0.001 0.000 0.268 85 T C 1.562 176.315 174.700 0.088 0.000 1.036 85 T CA 1.964 64.068 62.100 0.007 0.000 1.147 85 T CB -0.562 68.174 68.868 -0.219 0.000 0.862 85 T HN 0.765 nan 8.240 nan 0.000 0.446 86 Y N 2.433 122.831 120.300 0.162 0.000 2.128 86 Y HA -0.219 4.331 4.550 0.001 0.000 0.284 86 Y C 2.062 178.050 175.900 0.147 0.000 1.154 86 Y CA 1.687 59.882 58.100 0.158 0.000 1.149 86 Y CB -0.446 38.147 38.460 0.222 0.000 0.976 86 Y HN 0.153 nan 8.280 nan 0.000 0.505 87 D N -0.966 119.560 120.400 0.211 0.000 2.144 87 D HA -0.137 4.503 4.640 0.001 0.000 0.200 87 D C 2.082 178.359 176.300 -0.039 0.000 0.978 87 D CA 1.898 55.951 54.000 0.088 0.000 0.833 87 D CB -0.392 40.530 40.800 0.204 0.000 0.961 87 D HN 0.404 nan 8.370 nan 0.000 0.470 88 T N 0.760 115.304 114.554 -0.016 0.000 2.857 88 T HA -0.041 4.309 4.350 0.001 0.000 0.266 88 T C 1.923 176.570 174.700 -0.089 0.000 1.048 88 T CA 0.634 62.718 62.100 -0.027 0.000 1.139 88 T CB 0.077 68.955 68.868 0.017 0.000 0.874 88 T HN 0.051 nan 8.240 nan 0.000 0.455 89 M N 0.757 120.269 119.600 -0.146 0.000 2.254 89 M HA 0.175 4.656 4.480 0.001 0.000 0.265 89 M C 2.228 178.394 176.300 -0.223 0.000 1.066 89 M CA 0.838 56.007 55.300 -0.218 0.000 1.123 89 M CB -1.215 31.264 32.600 -0.202 0.000 1.388 89 M HN 0.219 nan 8.290 nan 0.000 0.425 90 L N -0.135 120.901 121.223 -0.311 0.000 2.046 90 L HA -0.264 4.076 4.340 0.001 0.000 0.208 90 L C 2.417 179.220 176.870 -0.111 0.000 1.077 90 L CA 1.551 56.222 54.840 -0.281 0.000 0.747 90 L CB -0.184 41.613 42.059 -0.436 0.000 0.896 90 L HN 0.268 nan 8.230 nan 0.000 0.432 91 Q N -0.332 119.418 119.800 -0.083 0.000 2.123 91 Q HA -0.113 4.227 4.340 0.001 0.000 0.199 91 Q C 2.133 178.155 176.000 0.036 0.000 0.966 91 Q CA 1.397 57.192 55.803 -0.014 0.000 0.845 91 Q CB -0.168 28.568 28.738 -0.003 0.000 0.907 91 Q HN 0.477 nan 8.270 nan 0.000 0.439 92 L N -0.783 120.451 121.223 0.018 0.000 2.109 92 L HA -0.111 4.229 4.340 0.001 0.000 0.207 92 L C 2.066 179.106 176.870 0.283 0.000 1.086 92 L CA 1.228 56.150 54.840 0.137 0.000 0.760 92 L CB -0.548 41.406 42.059 -0.176 0.000 0.910 92 L HN 0.184 nan 8.230 nan 0.000 0.437 93 T N -0.119 114.527 114.554 0.153 0.000 2.737 93 T HA -0.218 4.132 4.350 0.001 0.000 0.269 93 T C 1.913 176.737 174.700 0.206 0.000 1.040 93 T CA 1.450 63.705 62.100 0.258 0.000 1.142 93 T CB -0.038 68.892 68.868 0.104 0.000 0.861 93 T HN 0.308 nan 8.240 nan 0.000 0.456 94 K N 0.610 121.085 120.400 0.125 0.000 2.044 94 K HA 0.086 4.407 4.320 0.001 0.000 0.204 94 K C 2.419 179.051 176.600 0.053 0.000 1.045 94 K CA 0.771 57.103 56.287 0.075 0.000 0.951 94 K CB -0.008 32.513 32.500 0.035 0.000 0.738 94 K HN 0.191 nan 8.250 nan 0.000 0.443 95 K N 0.097 120.517 120.400 0.033 0.000 2.209 95 K HA -0.125 4.196 4.320 0.001 0.000 0.204 95 K C 0.021 176.416 176.600 -0.342 0.000 1.048 95 K CA 1.163 57.342 56.287 -0.180 0.000 0.940 95 K CB 0.065 32.410 32.500 -0.257 0.000 0.729 95 K HN 0.207 nan 8.250 nan 0.000 0.451 96 Y N -0.010 120.414 120.300 0.206 0.000 2.535 96 Y HA 0.180 4.730 4.550 0.001 0.000 0.351 96 Y C -1.963 174.012 175.900 0.126 0.000 1.050 96 Y CA -2.122 56.093 58.100 0.191 0.000 1.168 96 Y CB 1.071 39.711 38.460 0.299 0.000 1.116 96 Y HN -0.036 nan 8.280 nan 0.000 0.654 97 P HA -0.129 nan 4.420 nan 0.000 0.230 97 P C 0.487 177.820 177.300 0.055 0.000 1.158 97 P CA 1.300 64.464 63.100 0.107 0.000 0.769 97 P CB 0.421 32.162 31.700 0.067 0.000 0.807 98 D N -0.560 119.874 120.400 0.058 0.000 2.328 98 D HA 0.048 4.688 4.640 0.001 0.000 0.226 98 D C 0.236 176.493 176.300 -0.072 0.000 1.066 98 D CA -0.136 53.869 54.000 0.009 0.000 0.861 98 D CB 0.099 40.922 40.800 0.039 0.000 0.912 98 D HN 0.031 nan 8.370 nan 0.000 0.521 99 V N 0.911 120.726 119.914 -0.165 0.000 2.769 99 V HA 0.257 4.378 4.120 0.001 0.000 0.312 99 V C -0.541 175.247 176.094 -0.510 0.000 1.061 99 V CA -1.002 61.028 62.300 -0.449 0.000 0.931 99 V CB 2.057 33.331 31.823 -0.914 0.000 1.010 99 V HN 0.163 nan 8.190 nan 0.000 0.433 100 Q N 2.845 122.366 119.800 -0.466 0.000 2.456 100 Q HA 0.599 4.940 4.340 0.001 0.000 0.252 100 Q C -1.170 174.562 176.000 -0.446 0.000 1.042 100 Q CA -0.433 55.162 55.803 -0.347 0.000 0.766 100 Q CB 0.776 29.383 28.738 -0.218 0.000 1.196 100 Q HN 0.473 nan 8.270 nan 0.000 0.504 101 F N 1.376 121.185 119.950 -0.236 0.000 2.490 101 F HA 0.167 4.694 4.527 0.001 0.000 0.336 101 F C 0.944 176.521 175.800 -0.372 0.000 1.178 101 F CA 0.032 57.892 58.000 -0.232 0.000 1.301 101 F CB 0.617 39.508 39.000 -0.181 0.000 1.175 101 F HN 0.493 nan 8.300 nan 0.000 0.593 102 H N 2.232 121.331 119.070 0.049 0.000 2.866 102 H HA 0.149 4.705 4.556 0.001 0.000 0.287 102 H C -1.133 174.189 175.328 -0.009 0.000 1.106 102 H CA -0.728 55.323 56.048 0.005 0.000 1.396 102 H CB 0.883 30.632 29.762 -0.022 0.000 1.469 102 H HN 0.457 nan 8.280 nan 0.000 0.500 103 F N 3.907 123.829 119.950 -0.047 0.000 2.502 103 F HA 0.189 4.716 4.527 0.001 0.000 0.371 103 F C 0.181 176.062 175.800 0.135 0.000 1.083 103 F CA -0.313 57.679 58.000 -0.012 0.000 1.174 103 F CB 0.194 39.078 39.000 -0.192 0.000 1.096 103 F HN 0.373 nan 8.300 nan 0.000 0.545 104 I N 7.741 128.244 120.570 -0.113 0.000 2.385 104 I HA 0.402 4.572 4.170 0.001 0.000 0.294 104 I C -0.260 175.963 176.117 0.177 0.000 0.988 104 I CA -0.732 60.609 61.300 0.067 0.000 1.265 104 I CB 1.239 39.222 38.000 -0.029 0.000 1.388 104 I HN 0.469 nan 8.210 nan 0.000 0.480 105 I N 1.608 122.334 120.570 0.260 0.000 2.894 105 I HA 0.752 4.923 4.170 0.001 0.000 0.302 105 I C 0.114 176.353 176.117 0.204 0.000 1.188 105 I CA -0.896 60.575 61.300 0.285 0.000 1.014 105 I CB 1.850 40.065 38.000 0.358 0.000 1.242 105 I HN 0.520 nan 8.210 nan 0.000 0.430 106 G N 1.730 110.653 108.800 0.204 0.000 2.491 106 G HA2 0.384 4.345 3.960 0.001 0.000 0.242 106 G HA3 0.384 4.345 3.960 0.001 0.000 0.242 106 G C 0.894 175.891 174.900 0.161 0.000 1.266 106 G CA -0.088 45.117 45.100 0.174 0.000 0.844 106 G HN 1.132 nan 8.290 nan 0.000 0.571 107 G N 0.875 109.776 108.800 0.168 0.000 2.450 107 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 107 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 107 G C 1.162 176.166 174.900 0.173 0.000 1.130 107 G CA 1.160 46.364 45.100 0.173 0.000 0.760 107 G HN 0.565 nan 8.290 nan 0.000 0.557 108 D N -0.620 119.889 120.400 0.183 0.000 2.371 108 D HA 0.049 4.689 4.640 0.001 0.000 0.221 108 D C 2.147 178.501 176.300 0.091 0.000 0.986 108 D CA 0.231 54.313 54.000 0.137 0.000 0.899 108 D CB 0.085 40.959 40.800 0.124 0.000 0.902 108 D HN 0.168 nan 8.370 nan 0.000 0.530 109 M N -0.281 119.396 119.600 0.128 0.000 2.534 109 M HA 0.004 4.485 4.480 0.001 0.000 0.263 109 M C 1.631 177.950 176.300 0.032 0.000 1.152 109 M CA 0.354 55.773 55.300 0.200 0.000 1.145 109 M CB 0.210 32.994 32.600 0.306 0.000 1.333 109 M HN -0.124 nan 8.290 nan 0.000 0.477 110 V N 0.961 120.842 119.914 -0.054 0.000 2.363 110 V HA -0.330 3.791 4.120 0.001 0.000 0.254 110 V C 2.173 178.140 176.094 -0.211 0.000 1.074 110 V CA 2.339 64.545 62.300 -0.157 0.000 1.069 110 V CB -0.968 30.780 31.823 -0.125 0.000 0.659 110 V HN 0.554 nan 8.190 nan 0.000 0.455 111 E N -0.672 119.348 120.200 -0.301 0.000 2.160 111 E HA -0.239 4.112 4.350 0.001 0.000 0.195 111 E C 1.797 178.181 176.600 -0.359 0.000 0.991 111 E CA 1.739 57.893 56.400 -0.410 0.000 0.810 111 E CB -0.146 29.180 29.700 -0.623 0.000 0.742 111 E HN 0.846 nan 8.360 nan 0.000 0.466 112 Y N -0.291 120.030 120.300 0.034 0.000 2.466 112 Y HA 0.146 4.696 4.550 0.001 0.000 0.272 112 Y C 1.831 177.765 175.900 0.057 0.000 1.169 112 Y CA -0.487 57.668 58.100 0.091 0.000 1.285 112 Y CB 0.207 38.780 38.460 0.188 0.000 1.078 112 Y HN 0.002 nan 8.280 nan 0.000 0.523 113 L N 0.799 121.970 121.223 -0.087 0.000 2.103 113 L HA -0.226 4.114 4.340 0.001 0.000 0.215 113 L C -0.596 176.260 176.870 -0.023 0.000 1.080 113 L CA 1.505 56.077 54.840 -0.447 0.000 0.764 113 L CB -1.581 40.128 42.059 -0.583 0.000 0.890 113 L HN 0.209 nan 8.230 nan 0.000 0.435 114 P HA -0.181 nan 4.420 nan 0.000 0.221 114 P C 0.971 178.395 177.300 0.208 0.000 1.145 114 P CA 1.268 64.528 63.100 0.268 0.000 0.795 114 P CB -0.003 31.791 31.700 0.157 0.000 0.775 115 K N -2.804 117.754 120.400 0.263 0.000 2.404 115 K HA 0.017 4.338 4.320 0.001 0.000 0.194 115 K C 0.164 176.958 176.600 0.323 0.000 1.023 115 K CA 0.090 56.528 56.287 0.252 0.000 1.094 115 K CB -0.089 32.555 32.500 0.240 0.000 0.841 115 K HN 0.210 nan 8.250 nan 0.000 0.523 116 W N 1.867 123.197 121.300 0.050 0.000 2.210 116 W HA 0.006 4.667 4.660 0.001 0.000 0.330 116 W C 0.677 177.194 176.519 -0.004 0.000 1.334 116 W CA -0.976 56.399 57.345 0.049 0.000 1.227 116 W CB -0.329 29.152 29.460 0.034 0.000 1.178 116 W HN 0.042 nan 8.180 nan 0.000 0.560 117 Y N 4.703 124.990 120.300 -0.021 0.000 2.650 117 Y HA -0.043 4.508 4.550 0.001 0.000 0.331 117 Y C 0.991 176.806 175.900 -0.142 0.000 1.165 117 Y CA 0.491 58.443 58.100 -0.248 0.000 1.473 117 Y CB -0.123 37.856 38.460 -0.803 0.000 1.224 117 Y HN 0.681 nan 8.280 nan 0.000 0.533 118 N N 3.726 121.964 118.700 -0.771 0.000 2.741 118 N HA -0.286 4.454 4.740 0.001 0.000 0.250 118 N C 0.712 176.051 175.510 -0.286 0.000 1.115 118 N CA 0.933 53.525 53.050 -0.764 0.000 0.724 118 N CB -1.325 36.339 38.487 -1.372 0.000 1.090 118 N HN 0.785 nan 8.380 nan 0.000 0.558 119 I N 1.081 121.589 120.570 -0.104 0.000 2.185 119 I HA -0.346 3.824 4.170 0.001 0.000 0.246 119 I C 2.127 178.171 176.117 -0.122 0.000 1.088 119 I CA 2.014 63.291 61.300 -0.038 0.000 1.347 119 I CB -0.089 37.851 38.000 -0.100 0.000 1.041 119 I HN 0.286 nan 8.210 nan 0.000 0.415 120 E N 1.352 121.466 120.200 -0.143 0.000 2.017 120 E HA -0.252 4.099 4.350 0.001 0.000 0.193 120 E C 2.278 178.838 176.600 -0.066 0.000 0.997 120 E CA 1.597 57.932 56.400 -0.108 0.000 0.804 120 E CB -1.263 28.388 29.700 -0.081 0.000 0.757 120 E HN 0.583 nan 8.360 nan 0.000 0.448 121 A N 1.716 124.474 122.820 -0.103 0.000 1.940 121 A HA -0.142 4.179 4.320 0.001 0.000 0.219 121 A C 2.300 179.987 177.584 0.171 0.000 1.176 121 A CA 1.504 53.541 52.037 0.000 0.000 0.631 121 A CB -0.703 18.219 19.000 -0.130 0.000 0.814 121 A HN 0.232 nan 8.150 nan 0.000 0.446 122 L N -0.282 121.068 121.223 0.212 0.000 2.042 122 L HA -0.094 4.246 4.340 0.001 0.000 0.210 122 L C 2.145 179.059 176.870 0.074 0.000 1.076 122 L CA 1.623 56.617 54.840 0.256 0.000 0.749 122 L CB -0.557 41.686 42.059 0.307 0.000 0.893 122 L HN 0.406 nan 8.230 nan 0.000 0.432 123 L N -0.712 120.543 121.223 0.054 0.000 2.447 123 L HA -0.179 4.161 4.340 0.001 0.000 0.225 123 L C 1.185 178.057 176.870 0.004 0.000 1.148 123 L CA 0.868 55.724 54.840 0.027 0.000 0.808 123 L CB -0.430 41.612 42.059 -0.028 0.000 0.928 123 L HN 0.354 nan 8.230 nan 0.000 0.448 124 D N -1.304 119.107 120.400 0.018 0.000 2.398 124 D HA 0.111 4.751 4.640 0.001 0.000 0.210 124 D C 1.861 178.168 176.300 0.012 0.000 1.094 124 D CA 0.247 54.256 54.000 0.015 0.000 0.839 124 D CB 0.801 41.618 40.800 0.028 0.000 0.963 124 D HN 0.309 nan 8.370 nan 0.000 0.506 125 L N -0.376 120.847 121.223 0.001 0.000 2.388 125 L HA 0.207 4.547 4.340 0.001 0.000 0.209 125 L C 0.899 177.753 176.870 -0.027 0.000 1.061 125 L CA 0.357 55.192 54.840 -0.007 0.000 0.834 125 L CB 0.768 42.806 42.059 -0.036 0.000 1.029 125 L HN -0.168 nan 8.230 nan 0.000 0.473 126 V N -1.209 118.642 119.914 -0.105 0.000 3.155 126 V HA 0.443 4.564 4.120 0.001 0.000 0.313 126 V C -0.802 175.158 176.094 -0.224 0.000 1.162 126 V CA -0.404 61.797 62.300 -0.165 0.000 1.048 126 V CB 2.515 34.184 31.823 -0.258 0.000 1.092 126 V HN 0.085 nan 8.190 nan 0.000 0.447 127 T N 2.223 116.624 114.554 -0.255 0.000 2.786 127 T HA 0.561 4.911 4.350 0.001 0.000 0.283 127 T C -1.053 173.591 174.700 -0.093 0.000 0.992 127 T CA -0.221 61.784 62.100 -0.159 0.000 0.954 127 T CB 0.136 68.890 68.868 -0.190 0.000 0.934 127 T HN 0.336 nan 8.240 nan 0.000 0.440 128 F N 3.987 123.958 119.950 0.036 0.000 2.443 128 F HA 0.478 5.006 4.527 0.001 0.000 0.353 128 F C 0.378 176.230 175.800 0.087 0.000 1.101 128 F CA -0.339 57.702 58.000 0.067 0.000 1.226 128 F CB 1.254 40.239 39.000 -0.024 0.000 1.140 128 F HN 0.250 nan 8.300 nan 0.000 0.557 129 V N 3.569 123.693 119.914 0.351 0.000 2.349 129 V HA 0.469 4.589 4.120 0.001 0.000 0.284 129 V C 0.317 176.529 176.094 0.197 0.000 1.014 129 V CA -0.882 61.554 62.300 0.227 0.000 0.826 129 V CB 1.128 33.063 31.823 0.185 0.000 1.009 129 V HN 0.884 nan 8.190 nan 0.000 0.431 130 G N 3.419 112.300 108.800 0.135 0.000 2.339 130 G HA2 0.500 4.460 3.960 0.001 0.000 0.287 130 G HA3 0.500 4.460 3.960 0.001 0.000 0.287 130 G C -0.667 174.285 174.900 0.086 0.000 1.163 130 G CA -0.295 44.860 45.100 0.091 0.000 0.872 130 G HN 0.487 nan 8.290 nan 0.000 0.464 131 V N 1.658 121.636 119.914 0.106 0.000 2.481 131 V HA 0.754 4.874 4.120 0.001 0.000 0.286 131 V C 0.344 176.512 176.094 0.123 0.000 1.042 131 V CA -0.050 62.317 62.300 0.112 0.000 0.928 131 V CB 1.279 33.181 31.823 0.131 0.000 0.986 131 V HN 1.120 nan 8.190 nan 0.000 0.462 132 A N 6.218 129.109 122.820 0.118 0.000 2.486 132 A HA 0.728 5.049 4.320 0.001 0.000 0.300 132 A C -0.410 177.276 177.584 0.171 0.000 1.048 132 A CA -0.869 51.270 52.037 0.170 0.000 0.696 132 A CB 1.385 20.431 19.000 0.077 0.000 1.278 132 A HN 0.779 nan 8.150 nan 0.000 0.405 133 R N 1.052 121.690 120.500 0.230 0.000 2.643 133 R HA 0.290 4.631 4.340 0.001 0.000 0.270 133 R C -2.447 173.937 176.300 0.139 0.000 1.061 133 R CA -1.171 55.019 56.100 0.150 0.000 1.107 133 R CB 0.014 30.379 30.300 0.108 0.000 0.999 133 R HN 0.403 nan 8.270 nan 0.000 0.460 134 P HA -0.027 nan 4.420 nan 0.000 0.264 134 P C 0.551 177.897 177.300 0.077 0.000 1.193 134 P CA 0.906 64.045 63.100 0.066 0.000 0.763 134 P CB 0.824 32.548 31.700 0.039 0.000 0.810 135 G N 2.708 111.553 108.800 0.073 0.000 3.400 135 G HA2 -0.287 3.673 3.960 0.001 0.000 0.209 135 G HA3 -0.287 3.673 3.960 0.001 0.000 0.209 135 G C -0.126 174.847 174.900 0.122 0.000 1.411 135 G CA -0.275 44.872 45.100 0.077 0.000 0.917 135 G HN 0.550 nan 8.290 nan 0.000 0.570 136 Y N 5.020 125.322 120.300 0.003 0.000 2.811 136 Y HA 0.412 4.963 4.550 0.001 0.000 0.334 136 Y C 0.848 176.748 175.900 -0.001 0.000 1.247 136 Y CA 0.180 58.280 58.100 0.001 0.000 1.526 136 Y CB 0.613 39.076 38.460 0.005 0.000 1.284 136 Y HN 0.549 nan 8.280 nan 0.000 0.586 137 K N 7.261 127.512 120.400 -0.248 0.000 2.138 137 K HA 0.367 4.688 4.320 0.001 0.000 0.263 137 K C -1.674 174.561 176.600 -0.609 0.000 0.965 137 K CA -0.513 55.581 56.287 -0.321 0.000 0.868 137 K CB 1.192 33.601 32.500 -0.152 0.000 1.083 137 K HN 0.832 nan 8.250 nan 0.000 0.443 138 L N 4.381 125.353 121.223 -0.419 0.000 2.282 138 L HA 0.281 4.621 4.340 0.001 0.000 0.287 138 L C 0.471 177.196 176.870 -0.242 0.000 1.075 138 L CA -0.659 53.950 54.840 -0.384 0.000 0.839 138 L CB 0.627 42.537 42.059 -0.248 0.000 1.219 138 L HN 0.380 nan 8.230 nan 0.000 0.434 139 R N 2.274 122.636 120.500 -0.231 0.000 2.248 139 R HA 0.387 4.728 4.340 0.001 0.000 0.328 139 R C -0.181 176.022 176.300 -0.160 0.000 1.067 139 R CA 0.014 56.017 56.100 -0.161 0.000 0.924 139 R CB 1.245 31.468 30.300 -0.128 0.000 1.013 139 R HN 0.493 nan 8.270 nan 0.000 0.454 140 T N 2.372 116.832 114.554 -0.157 0.000 2.942 140 T HA 0.346 4.697 4.350 0.001 0.000 0.327 140 T C -1.954 172.607 174.700 -0.232 0.000 1.360 140 T CA -1.031 60.956 62.100 -0.189 0.000 1.055 140 T CB 1.512 70.290 68.868 -0.150 0.000 1.261 140 T HN 0.361 nan 8.240 nan 0.000 0.485 141 P HA 0.159 nan 4.420 nan 0.000 0.231 141 P C -0.196 176.836 177.300 -0.446 0.000 1.168 141 P CA 0.287 63.110 63.100 -0.461 0.000 0.779 141 P CB 0.121 31.444 31.700 -0.629 0.000 0.844 142 Y N 0.742 120.984 120.300 -0.097 0.000 2.335 142 Y HA 0.371 4.921 4.550 0.001 0.000 0.323 142 Y C -1.704 174.165 175.900 -0.052 0.000 1.224 142 Y CA -3.023 55.029 58.100 -0.079 0.000 1.241 142 Y CB 0.092 38.479 38.460 -0.121 0.000 1.235 142 Y HN -0.231 nan 8.280 nan 0.000 0.492 143 P HA 0.198 nan 4.420 nan 0.000 0.237 143 P C -0.942 176.422 177.300 0.107 0.000 1.788 143 P CA 0.446 63.604 63.100 0.098 0.000 1.061 143 P CB -0.266 31.486 31.700 0.086 0.000 1.967 144 I N 0.518 121.145 120.570 0.095 0.000 2.460 144 I HA 0.210 4.380 4.170 0.001 0.000 0.298 144 I C 0.616 176.783 176.117 0.084 0.000 0.989 144 I CA -0.437 60.929 61.300 0.110 0.000 1.173 144 I CB 1.754 39.806 38.000 0.087 0.000 1.338 144 I HN -0.033 nan 8.210 nan 0.000 0.456 145 T N 3.718 118.337 114.554 0.110 0.000 2.814 145 T HA 0.245 4.595 4.350 0.001 0.000 0.297 145 T C 0.093 174.839 174.700 0.076 0.000 0.956 145 T CA -0.353 61.801 62.100 0.089 0.000 1.123 145 T CB 0.205 69.143 68.868 0.117 0.000 0.902 145 T HN 0.700 nan 8.240 nan 0.000 0.528 146 T N 0.379 114.960 114.554 0.046 0.000 2.797 146 T HA 0.667 5.018 4.350 0.001 0.000 0.279 146 T C -0.468 174.255 174.700 0.037 0.000 0.991 146 T CA -0.799 61.321 62.100 0.034 0.000 0.979 146 T CB 1.076 69.942 68.868 -0.003 0.000 0.943 146 T HN 0.265 nan 8.240 nan 0.000 0.444 147 V N 3.074 123.018 119.914 0.050 0.000 2.448 147 V HA 0.392 4.513 4.120 0.001 0.000 0.295 147 V C 0.161 176.290 176.094 0.058 0.000 1.025 147 V CA -0.885 61.446 62.300 0.052 0.000 0.859 147 V CB 1.638 33.499 31.823 0.063 0.000 0.988 147 V HN 0.946 nan 8.190 nan 0.000 0.431 148 E N 5.070 125.299 120.200 0.049 0.000 2.223 148 E HA 0.522 4.872 4.350 0.001 0.000 0.282 148 E C -0.665 175.972 176.600 0.062 0.000 1.046 148 E CA -0.085 56.348 56.400 0.055 0.000 0.857 148 E CB 1.401 31.125 29.700 0.041 0.000 1.055 148 E HN 0.685 nan 8.360 nan 0.000 0.409 149 I N 0.257 120.873 120.570 0.076 0.000 2.969 149 I HA 0.500 4.670 4.170 0.001 0.000 0.307 149 I C -2.641 173.519 176.117 0.072 0.000 1.149 149 I CA -2.960 58.387 61.300 0.078 0.000 1.008 149 I CB 2.705 40.767 38.000 0.103 0.000 1.232 149 I HN 0.169 nan 8.210 nan 0.000 0.435 150 P HA 0.162 nan 4.420 nan 0.000 0.252 150 P C -0.369 176.964 177.300 0.055 0.000 1.727 150 P CA 0.162 63.279 63.100 0.029 0.000 1.134 150 P CB 0.187 31.880 31.700 -0.011 0.000 1.876 151 E N 2.694 122.948 120.200 0.090 0.000 2.481 151 E HA -0.000 4.350 4.350 0.001 0.000 0.263 151 E C -1.018 175.697 176.600 0.192 0.000 0.992 151 E CA 0.161 56.645 56.400 0.140 0.000 0.938 151 E CB 0.307 30.084 29.700 0.127 0.000 0.933 151 E HN 0.378 nan 8.360 nan 0.000 0.453 152 F N 2.926 122.902 119.950 0.043 0.000 2.382 152 F HA 0.442 4.969 4.527 0.000 0.000 0.361 152 F C 0.178 175.978 175.800 0.000 0.000 1.109 152 F CA -1.086 56.930 58.000 0.027 0.000 1.031 152 F CB 0.939 39.976 39.000 0.060 0.000 1.234 152 F HN 0.550 nan 8.300 nan 0.000 0.445 153 A N 6.047 128.996 122.820 0.214 0.000 2.426 153 A HA 0.236 4.556 4.320 0.001 0.000 0.247 153 A C -0.094 177.376 177.584 -0.190 0.000 1.389 153 A CA 0.066 52.103 52.037 0.000 0.000 1.129 153 A CB -0.754 18.265 19.000 0.031 0.000 0.928 153 A HN 0.448 nan 8.150 nan 0.000 0.557 154 V N 0.942 120.567 119.914 -0.481 0.000 2.644 154 V HA 0.700 4.821 4.120 0.001 0.000 0.295 154 V C 0.195 175.860 176.094 -0.715 0.000 1.053 154 V CA 0.353 62.256 62.300 -0.663 0.000 0.987 154 V CB 1.760 32.952 31.823 -1.052 0.000 1.006 154 V HN 0.749 nan 8.190 nan 0.000 0.472 155 S N 3.297 118.658 115.700 -0.564 0.000 2.627 155 S HA 0.450 4.920 4.470 0.001 0.000 0.283 155 S C 0.643 175.116 174.600 -0.212 0.000 1.127 155 S CA -0.019 57.961 58.200 -0.367 0.000 0.863 155 S CB 1.603 64.719 63.200 -0.140 0.000 1.121 155 S HN 0.685 nan 8.310 nan 0.000 0.479 156 S N 1.497 117.238 115.700 0.069 0.000 2.368 156 S HA -0.135 4.335 4.470 0.001 0.000 0.225 156 S C 2.267 176.848 174.600 -0.032 0.000 1.030 156 S CA 1.817 60.081 58.200 0.105 0.000 0.999 156 S CB -0.731 62.545 63.200 0.127 0.000 0.844 156 S HN 0.985 nan 8.310 nan 0.000 0.459 157 S N 1.835 117.515 115.700 -0.034 0.000 2.383 157 S HA -0.069 4.401 4.470 0.001 0.000 0.229 157 S C 1.884 176.441 174.600 -0.071 0.000 1.030 157 S CA 1.148 59.318 58.200 -0.049 0.000 1.002 157 S CB -0.636 62.548 63.200 -0.027 0.000 0.829 157 S HN 0.490 nan 8.310 nan 0.000 0.467 158 L N 0.408 121.577 121.223 -0.090 0.000 2.056 158 L HA 0.075 4.416 4.340 0.001 0.000 0.207 158 L C 2.472 179.277 176.870 -0.108 0.000 1.078 158 L CA 1.264 56.045 54.840 -0.098 0.000 0.749 158 L CB -0.278 41.706 42.059 -0.125 0.000 0.901 158 L HN 0.352 nan 8.230 nan 0.000 0.433 159 L N -0.585 120.567 121.223 -0.120 0.000 2.005 159 L HA -0.188 4.153 4.340 0.001 0.000 0.207 159 L C 2.828 179.640 176.870 -0.097 0.000 1.072 159 L CA 1.262 56.042 54.840 -0.100 0.000 0.744 159 L CB -0.541 41.497 42.059 -0.036 0.000 0.895 159 L HN 0.196 nan 8.230 nan 0.000 0.433 160 R N -0.179 120.186 120.500 -0.225 0.000 2.139 160 R HA -0.249 4.091 4.340 0.001 0.000 0.243 160 R C 2.152 178.408 176.300 -0.072 0.000 1.145 160 R CA 1.722 57.618 56.100 -0.340 0.000 0.976 160 R CB -0.330 29.785 30.300 -0.309 0.000 0.866 160 R HN 0.468 nan 8.270 nan 0.000 0.449 161 E N 0.233 120.400 120.200 -0.055 0.000 2.107 161 E HA -0.129 4.221 4.350 0.001 0.000 0.191 161 E C 1.966 178.557 176.600 -0.015 0.000 0.982 161 E CA 0.518 56.907 56.400 -0.018 0.000 0.809 161 E CB 0.248 29.930 29.700 -0.030 0.000 0.756 161 E HN 0.114 nan 8.360 nan 0.000 0.459 162 R N -0.146 120.317 120.500 -0.063 0.000 2.073 162 R HA -0.157 4.183 4.340 0.001 0.000 0.234 162 R C 2.157 178.396 176.300 -0.101 0.000 1.134 162 R CA 1.390 57.417 56.100 -0.122 0.000 0.952 162 R CB -1.075 29.082 30.300 -0.239 0.000 0.850 162 R HN 0.397 nan 8.270 nan 0.000 0.433 163 Y N 1.299 121.598 120.300 -0.002 0.000 2.224 163 Y HA -0.167 4.384 4.550 0.001 0.000 0.289 163 Y C 2.586 178.523 175.900 0.061 0.000 1.146 163 Y CA 1.219 59.351 58.100 0.053 0.000 1.182 163 Y CB -0.116 38.423 38.460 0.133 0.000 0.983 163 Y HN -0.050 nan 8.280 nan 0.000 0.524 164 K N 1.208 121.732 120.400 0.208 0.000 2.097 164 K HA -0.178 4.143 4.320 0.001 0.000 0.206 164 K C 0.456 177.106 176.600 0.084 0.000 1.049 164 K CA 1.649 58.018 56.287 0.137 0.000 0.933 164 K CB -0.121 32.441 32.500 0.102 0.000 0.717 164 K HN 0.471 nan 8.250 nan 0.000 0.442 165 E N 0.896 121.129 120.200 0.055 0.000 2.423 165 E HA 0.035 4.385 4.350 0.001 0.000 0.198 165 E C -0.526 176.084 176.600 0.018 0.000 1.038 165 E CA -0.257 56.160 56.400 0.029 0.000 1.011 165 E CB 0.310 30.016 29.700 0.011 0.000 1.118 165 E HN 0.015 nan 8.360 nan 0.000 0.451 166 K N 1.290 121.711 120.400 0.035 0.000 3.003 166 K HA -0.225 4.096 4.320 0.001 0.000 0.257 166 K C -0.362 176.225 176.600 -0.021 0.000 0.958 166 K CA 0.794 57.094 56.287 0.021 0.000 0.707 166 K CB -1.393 31.124 32.500 0.028 0.000 1.279 166 K HN 0.224 nan 8.250 nan 0.000 0.479 167 K N -0.494 119.872 120.400 -0.057 0.000 2.148 167 K HA 0.332 4.652 4.320 0.001 0.000 0.239 167 K C 0.647 177.172 176.600 -0.126 0.000 1.018 167 K CA -0.621 55.621 56.287 -0.074 0.000 0.923 167 K CB 0.970 33.430 32.500 -0.068 0.000 1.117 167 K HN 0.081 nan 8.250 nan 0.000 0.477 168 T N -0.783 113.712 114.554 -0.099 0.000 2.900 168 T HA 0.047 4.397 4.350 0.001 0.000 0.307 168 T C 0.154 174.757 174.700 -0.162 0.000 1.065 168 T CA -0.176 61.857 62.100 -0.111 0.000 1.105 168 T CB 0.107 68.941 68.868 -0.057 0.000 0.979 168 T HN 0.625 nan 8.240 nan 0.000 0.544 169 C N 3.698 122.893 119.300 -0.176 0.000 3.486 169 C HA 0.405 4.866 4.460 0.001 0.000 0.264 169 C C 0.569 175.518 174.990 -0.069 0.000 1.756 169 C CA -0.689 58.224 59.018 -0.175 0.000 1.764 169 C CB -0.944 26.582 27.740 -0.357 0.000 3.238 169 C HN 0.891 nan 8.230 nan 0.000 0.524 170 K N 0.476 120.816 120.400 -0.100 0.000 2.489 170 K HA 0.122 4.442 4.320 0.001 0.000 0.278 170 K C 0.218 176.765 176.600 -0.088 0.000 1.000 170 K CA 0.704 56.846 56.287 -0.242 0.000 1.012 170 K CB 0.094 32.329 32.500 -0.442 0.000 0.903 170 K HN 0.533 nan 8.250 nan 0.000 0.485 171 Y N 0.290 120.701 120.300 0.186 0.000 4.897 171 Y HA -0.384 4.166 4.550 0.000 0.000 0.263 171 Y C 0.898 177.071 175.900 0.455 0.000 0.945 171 Y CA 0.684 58.930 58.100 0.243 0.000 1.858 171 Y CB -1.532 37.017 38.460 0.149 0.000 1.296 171 Y HN 0.533 nan 8.280 nan 0.000 0.490 172 L N 0.405 121.892 121.223 0.441 0.000 2.179 172 L HA 0.106 4.446 4.340 0.001 0.000 0.208 172 L C 0.848 177.920 176.870 0.336 0.000 1.096 172 L CA 1.243 56.272 54.840 0.314 0.000 0.779 172 L CB -0.021 42.078 42.059 0.066 0.000 0.922 172 L HN 0.340 nan 8.230 nan 0.000 0.443 173 L N -5.066 116.319 121.223 0.269 0.000 2.582 173 L HA 0.623 4.963 4.340 0.001 0.000 0.257 173 L C -2.928 173.822 176.870 -0.199 0.000 0.974 173 L CA -2.045 52.709 54.840 -0.143 0.000 0.851 173 L CB 1.433 43.502 42.059 0.016 0.000 1.424 173 L HN -0.328 nan 8.230 nan 0.000 0.412 174 P HA 0.006 nan 4.420 nan 0.000 0.266 174 P C 0.028 177.347 177.300 0.033 0.000 1.180 174 P CA 0.320 63.329 63.100 -0.151 0.000 0.765 174 P CB 0.598 32.188 31.700 -0.183 0.000 0.806 175 E N 1.530 121.789 120.200 0.099 0.000 2.047 175 E HA -0.205 4.145 4.350 0.001 0.000 0.191 175 E C 1.589 178.234 176.600 0.074 0.000 0.987 175 E CA 1.304 57.760 56.400 0.093 0.000 0.799 175 E CB -0.109 29.647 29.700 0.093 0.000 0.752 175 E HN 0.388 nan 8.360 nan 0.000 0.449 176 K N 0.069 120.503 120.400 0.056 0.000 2.074 176 K HA -0.180 4.141 4.320 0.001 0.000 0.209 176 K C 2.018 178.653 176.600 0.059 0.000 1.048 176 K CA 1.372 57.687 56.287 0.046 0.000 0.926 176 K CB -0.118 32.391 32.500 0.016 0.000 0.713 176 K HN 0.006 nan 8.250 nan 0.000 0.444 177 V N 1.415 121.347 119.914 0.031 0.000 2.548 177 V HA -0.214 3.907 4.120 0.001 0.000 0.249 177 V C 2.144 178.317 176.094 0.132 0.000 1.055 177 V CA 1.542 63.871 62.300 0.048 0.000 1.065 177 V CB -0.368 31.449 31.823 -0.009 0.000 0.681 177 V HN 0.346 nan 8.190 nan 0.000 0.462 178 Q N -0.591 119.289 119.800 0.132 0.000 2.079 178 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 178 Q C 2.401 178.483 176.000 0.136 0.000 0.974 178 Q CA 1.573 57.485 55.803 0.182 0.000 0.840 178 Q CB -0.329 28.521 28.738 0.188 0.000 0.898 178 Q HN 0.507 nan 8.270 nan 0.000 0.430 179 V N 0.532 120.513 119.914 0.111 0.000 2.287 179 V HA -0.310 3.810 4.120 0.001 0.000 0.248 179 V C 2.003 178.130 176.094 0.055 0.000 1.053 179 V CA 2.130 64.476 62.300 0.077 0.000 1.027 179 V CB -0.678 31.188 31.823 0.072 0.000 0.646 179 V HN 0.393 nan 8.190 nan 0.000 0.447 180 Y N 0.309 120.596 120.300 -0.022 0.000 2.145 180 Y HA -0.241 4.309 4.550 0.001 0.000 0.286 180 Y C 2.262 178.111 175.900 -0.086 0.000 1.145 180 Y CA 1.889 59.959 58.100 -0.050 0.000 1.148 180 Y CB -0.163 38.267 38.460 -0.050 0.000 0.981 180 Y HN 0.184 nan 8.280 nan 0.000 0.507 181 I N 0.276 120.865 120.570 0.031 0.000 2.099 181 I HA -0.323 3.848 4.170 0.001 0.000 0.239 181 I C 2.263 178.231 176.117 -0.249 0.000 1.066 181 I CA 2.001 63.207 61.300 -0.157 0.000 1.324 181 I CB -0.540 37.312 38.000 -0.246 0.000 1.037 181 I HN 0.318 nan 8.210 nan 0.000 0.401 182 E N 0.590 120.706 120.200 -0.139 0.000 2.077 182 E HA -0.214 4.136 4.350 0.001 0.000 0.193 182 E C 2.365 178.899 176.600 -0.110 0.000 0.989 182 E CA 1.016 57.369 56.400 -0.077 0.000 0.800 182 E CB -0.132 29.587 29.700 0.032 0.000 0.746 182 E HN 0.450 nan 8.360 nan 0.000 0.452 183 R N 0.822 121.240 120.500 -0.138 0.000 2.070 183 R HA -0.080 4.261 4.340 0.001 0.000 0.232 183 R C 1.783 177.952 176.300 -0.218 0.000 1.138 183 R CA 1.560 57.567 56.100 -0.154 0.000 0.936 183 R CB -0.314 29.895 30.300 -0.150 0.000 0.839 183 R HN 0.096 nan 8.270 nan 0.000 0.429 184 N N -0.378 118.108 118.700 -0.357 0.000 2.571 184 N HA 0.014 4.754 4.740 0.001 0.000 0.189 184 N C 0.612 175.959 175.510 -0.272 0.000 1.154 184 N CA 0.909 53.739 53.050 -0.367 0.000 0.907 184 N CB 0.361 38.493 38.487 -0.591 0.000 0.977 184 N HN 0.438 nan 8.380 nan 0.000 0.449 185 G N 0.222 108.883 108.800 -0.230 0.000 2.225 185 G HA2 -0.305 3.656 3.960 0.001 0.000 0.267 185 G HA3 -0.305 3.656 3.960 0.001 0.000 0.267 185 G C -0.019 174.747 174.900 -0.223 0.000 1.024 185 G CA -0.013 44.980 45.100 -0.179 0.000 0.784 185 G HN 0.285 nan 8.290 nan 0.000 0.507 186 L N -1.638 119.375 121.223 -0.351 0.000 2.473 186 L HA 0.266 4.606 4.340 0.001 0.000 0.268 186 L C 1.980 178.559 176.870 -0.485 0.000 1.215 186 L CA -0.081 54.423 54.840 -0.560 0.000 0.823 186 L CB 0.074 41.602 42.059 -0.885 0.000 1.099 186 L HN 0.370 nan 8.230 nan 0.000 0.483 187 Y N -0.912 119.341 120.300 -0.078 0.000 2.843 187 Y HA -0.389 4.161 4.550 0.001 0.000 0.492 187 Y C 1.765 177.670 175.900 0.009 0.000 1.055 187 Y CA 1.727 59.812 58.100 -0.024 0.000 2.997 187 Y CB -1.171 37.281 38.460 -0.013 0.000 0.837 187 Y HN 0.727 nan 8.280 nan 0.000 0.553 188 E N 2.269 122.534 120.200 0.109 0.000 2.368 188 E HA 0.141 4.491 4.350 0.001 0.000 0.188 188 E C 0.825 177.437 176.600 0.021 0.000 1.061 188 E CA 0.661 57.118 56.400 0.094 0.000 0.933 188 E CB 0.062 29.833 29.700 0.118 0.000 1.091 188 E HN 0.390 nan 8.360 nan 0.000 0.458 189 S N 0.000 115.693 115.700 -0.012 0.000 2.498 189 S HA 0.000 4.470 4.470 0.001 0.000 0.327 189 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 189 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517