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 2ol3_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE CEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTCVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.602 174.900 -0.497 0.000 0.946 1 G CA 0.000 44.976 45.100 -0.207 0.000 0.502 2 P HA 0.446 nan 4.420 nan 0.000 0.277 2 P C -1.179 175.734 177.300 -0.646 0.000 1.240 2 P CA 0.249 63.089 63.100 -0.434 0.000 0.798 2 P CB 1.366 32.956 31.700 -0.183 0.000 0.979 3 H N -0.717 118.362 119.070 0.016 0.000 2.943 3 H HA 0.635 5.191 4.556 -0.000 0.000 0.323 3 H C -0.278 175.080 175.328 0.051 0.000 1.296 3 H CA -0.586 55.476 56.048 0.023 0.000 1.155 3 H CB 1.893 31.659 29.762 0.005 0.000 1.882 3 H HN 0.589 nan 8.280 nan 0.000 0.553 4 S N 0.514 116.344 115.700 0.217 0.000 2.565 4 S HA 0.433 4.903 4.470 0.000 0.000 0.274 4 S C -1.884 172.813 174.600 0.162 0.000 1.144 4 S CA -0.912 57.396 58.200 0.180 0.000 0.849 4 S CB 1.933 65.251 63.200 0.196 0.000 1.103 4 S HN 0.460 nan 8.310 nan 0.000 0.455 5 L N 1.694 123.019 121.223 0.170 0.000 2.349 5 L HA 0.788 5.128 4.340 0.000 0.000 0.278 5 L C -0.635 176.361 176.870 0.209 0.000 0.996 5 L CA -0.205 54.740 54.840 0.174 0.000 0.825 5 L CB 1.371 43.575 42.059 0.242 0.000 1.243 5 L HN 0.910 nan 8.230 nan 0.000 0.412 6 R N 3.976 124.612 120.500 0.227 0.000 2.837 6 R HA 0.573 4.913 4.340 0.000 0.000 0.271 6 R C -1.747 174.706 176.300 0.255 0.000 0.993 6 R CA -0.835 55.446 56.100 0.302 0.000 0.931 6 R CB 2.285 32.858 30.300 0.455 0.000 1.206 6 R HN 0.552 nan 8.270 nan 0.000 0.474 7 Y N 0.693 121.237 120.300 0.407 0.000 2.346 7 Y HA 0.387 4.937 4.550 0.000 0.000 0.332 7 Y C -0.906 175.173 175.900 0.298 0.000 0.985 7 Y CA -0.611 57.737 58.100 0.413 0.000 1.112 7 Y CB 1.495 40.117 38.460 0.269 0.000 1.170 7 Y HN 0.383 nan 8.280 nan 0.000 0.447 8 F N 3.464 123.616 119.950 0.336 0.000 2.361 8 F HA 0.557 5.083 4.527 -0.000 0.000 0.364 8 F C -0.340 175.515 175.800 0.093 0.000 1.120 8 F CA -1.140 56.982 58.000 0.204 0.000 1.102 8 F CB 0.993 40.131 39.000 0.230 0.000 1.183 8 F HN 0.062 nan 8.300 nan 0.000 0.476 9 V N 2.898 122.866 119.914 0.090 0.000 2.459 9 V HA 0.606 4.726 4.120 0.000 0.000 0.295 9 V C -0.207 175.799 176.094 -0.147 0.000 1.029 9 V CA -0.600 61.627 62.300 -0.123 0.000 0.874 9 V CB 2.048 33.731 31.823 -0.233 0.000 0.985 9 V HN 0.739 nan 8.190 nan 0.000 0.438 10 T N 3.308 117.705 114.554 -0.263 0.000 2.861 10 T HA 0.771 5.121 4.350 0.000 0.000 0.287 10 T C -0.360 174.235 174.700 -0.174 0.000 1.003 10 T CA -0.480 61.545 62.100 -0.125 0.000 0.977 10 T CB 1.807 70.648 68.868 -0.045 0.000 0.996 10 T HN 0.934 nan 8.240 nan 0.000 0.448 11 A N 2.329 125.177 122.820 0.046 0.000 2.410 11 A HA 0.730 5.050 4.320 0.000 0.000 0.289 11 A C -0.713 176.996 177.584 0.208 0.000 1.200 11 A CA -0.748 51.405 52.037 0.194 0.000 0.751 11 A CB 0.988 20.239 19.000 0.417 0.000 1.161 11 A HN 0.774 nan 8.150 nan 0.000 0.459 12 V N 3.770 123.778 119.914 0.155 0.000 2.487 12 V HA 0.741 4.861 4.120 0.000 0.000 0.298 12 V C 0.204 176.373 176.094 0.126 0.000 1.028 12 V CA 0.037 62.415 62.300 0.129 0.000 0.860 12 V CB 1.844 33.710 31.823 0.072 0.000 0.991 12 V HN 1.251 nan 8.190 nan 0.000 0.427 13 S N 6.223 122.003 115.700 0.133 0.000 2.586 13 S HA 0.684 5.154 4.470 0.000 0.000 0.274 13 S C -0.272 174.368 174.600 0.067 0.000 1.281 13 S CA -0.673 57.597 58.200 0.115 0.000 1.035 13 S CB 1.206 64.495 63.200 0.149 0.000 0.962 13 S HN 0.820 nan 8.310 nan 0.000 0.512 14 R N 1.363 121.897 120.500 0.058 0.000 2.564 14 R HA 0.397 4.737 4.340 0.000 0.000 0.282 14 R C -3.065 173.256 176.300 0.034 0.000 1.573 14 R CA -1.702 54.418 56.100 0.033 0.000 1.588 14 R CB 0.424 30.741 30.300 0.029 0.000 1.154 14 R HN 0.444 nan 8.270 nan 0.000 0.606 15 P HA -0.070 nan 4.420 nan 0.000 0.257 15 P C 0.754 178.069 177.300 0.026 0.000 1.153 15 P CA 1.201 64.323 63.100 0.037 0.000 0.762 15 P CB 0.560 32.280 31.700 0.034 0.000 0.743 16 G N 2.898 111.715 108.800 0.028 0.000 2.361 16 G HA2 -0.265 3.695 3.960 0.000 0.000 0.294 16 G HA3 -0.265 3.695 3.960 0.000 0.000 0.294 16 G C 0.278 175.188 174.900 0.017 0.000 1.004 16 G CA 0.392 45.504 45.100 0.021 0.000 0.870 16 G HN 0.601 nan 8.290 nan 0.000 0.510 17 L N -0.948 120.287 121.223 0.019 0.000 3.439 17 L HA 0.596 4.936 4.340 0.000 0.000 0.313 17 L C 1.001 177.882 176.870 0.019 0.000 1.292 17 L CA 0.936 55.785 54.840 0.016 0.000 1.020 17 L CB 0.318 42.385 42.059 0.013 0.000 1.424 17 L HN 1.282 nan 8.230 nan 0.000 0.612 18 G N -0.621 108.192 108.800 0.023 0.000 2.373 18 G HA2 -0.097 3.863 3.960 0.000 0.000 0.634 18 G HA3 -0.097 3.863 3.960 0.000 0.000 0.634 18 G C -1.115 173.806 174.900 0.036 0.000 1.267 18 G CA -0.894 44.221 45.100 0.025 0.000 1.008 18 G HN -0.026 nan 8.290 nan 0.000 0.497 19 E N 0.443 120.667 120.200 0.040 0.000 2.369 19 E HA 0.430 4.780 4.350 0.000 0.000 0.255 19 E C -2.060 174.583 176.600 0.071 0.000 1.172 19 E CA -1.170 55.263 56.400 0.054 0.000 0.932 19 E CB 0.298 30.030 29.700 0.052 0.000 1.040 19 E HN 0.239 nan 8.360 nan 0.000 0.454 20 P HA 0.104 nan 4.420 nan 0.000 0.271 20 P C -0.348 177.038 177.300 0.143 0.000 1.216 20 P CA 0.089 63.263 63.100 0.125 0.000 0.776 20 P CB 0.468 32.266 31.700 0.163 0.000 0.881 21 R N 3.216 123.792 120.500 0.126 0.000 2.298 21 R HA 0.343 4.683 4.340 0.000 0.000 0.310 21 R C -1.099 175.311 176.300 0.183 0.000 1.068 21 R CA -0.345 55.828 56.100 0.122 0.000 0.957 21 R CB -0.113 30.223 30.300 0.060 0.000 1.003 21 R HN 0.369 nan 8.270 nan 0.000 0.454 22 F N 6.396 126.368 119.950 0.037 0.000 2.458 22 F HA 0.531 5.058 4.527 -0.000 0.000 0.336 22 F C -0.987 174.844 175.800 0.051 0.000 1.114 22 F CA -0.762 57.262 58.000 0.040 0.000 0.987 22 F CB 0.924 39.975 39.000 0.085 0.000 1.130 22 F HN 0.345 nan 8.300 nan 0.000 0.458 23 I N 4.785 125.015 120.570 -0.566 0.000 2.534 23 I HA 0.291 4.461 4.170 0.000 0.000 0.288 23 I C -0.987 174.815 176.117 -0.525 0.000 1.077 23 I CA -0.744 60.334 61.300 -0.370 0.000 1.051 23 I CB 2.167 40.062 38.000 -0.175 0.000 1.234 23 I HN 0.524 nan 8.210 nan 0.000 0.425 24 S N 5.893 121.449 115.700 -0.239 0.000 2.596 24 S HA 0.709 5.179 4.470 0.000 0.000 0.318 24 S C -0.943 173.690 174.600 0.055 0.000 1.097 24 S CA -0.433 57.714 58.200 -0.089 0.000 1.080 24 S CB 1.116 64.337 63.200 0.034 0.000 0.991 24 S HN 0.321 nan 8.310 nan 0.000 0.471 25 V N 3.991 123.970 119.914 0.108 0.000 2.581 25 V HA 0.819 4.939 4.120 0.000 0.000 0.303 25 V C 0.867 176.998 176.094 0.061 0.000 1.041 25 V CA -0.546 61.752 62.300 -0.003 0.000 0.907 25 V CB 1.778 33.586 31.823 -0.026 0.000 0.994 25 V HN 0.961 nan 8.190 nan 0.000 0.442 26 G N 2.365 111.002 108.800 -0.272 0.000 2.452 26 G HA2 0.693 4.653 3.960 0.000 0.000 0.324 26 G HA3 0.693 4.653 3.960 0.000 0.000 0.324 26 G C -1.814 173.014 174.900 -0.119 0.000 1.214 26 G CA -0.305 44.608 45.100 -0.312 0.000 0.947 26 G HN 0.457 nan 8.290 nan 0.000 0.478 27 Y N 0.052 120.534 120.300 0.303 0.000 2.512 27 Y HA 0.592 5.142 4.550 -0.000 0.000 0.348 27 Y C -0.237 175.700 175.900 0.063 0.000 0.990 27 Y CA -0.957 57.317 58.100 0.291 0.000 1.033 27 Y CB 2.978 41.524 38.460 0.143 0.000 1.259 27 Y HN 0.368 nan 8.280 nan 0.000 0.461 28 V N 2.383 122.359 119.914 0.104 0.000 2.447 28 V HA 0.266 4.386 4.120 0.000 0.000 0.292 28 V C -1.143 175.005 176.094 0.090 0.000 1.021 28 V CA -1.196 61.060 62.300 -0.073 0.000 0.850 28 V CB 1.291 32.906 31.823 -0.347 0.000 1.005 28 V HN 0.909 nan 8.190 nan 0.000 0.426 29 D N 4.114 124.588 120.400 0.123 0.000 2.699 29 D HA -0.191 4.449 4.640 0.000 0.000 0.239 29 D C 0.686 177.079 176.300 0.154 0.000 1.136 29 D CA 1.252 55.335 54.000 0.139 0.000 0.668 29 D CB -1.175 39.701 40.800 0.127 0.000 1.060 29 D HN 0.885 nan 8.370 nan 0.000 0.429 30 N N -2.529 116.278 118.700 0.179 0.000 2.828 30 N HA -0.190 4.550 4.740 0.000 0.000 0.248 30 N C -0.777 174.927 175.510 0.324 0.000 1.044 30 N CA 1.807 54.955 53.050 0.164 0.000 0.851 30 N CB -0.952 37.576 38.487 0.068 0.000 1.136 30 N HN 0.406 nan 8.380 nan 0.000 0.572 31 T N 0.518 115.294 114.554 0.371 0.000 2.772 31 T HA 0.212 4.562 4.350 0.000 0.000 0.288 31 T C 0.008 174.894 174.700 0.310 0.000 0.994 31 T CA -0.610 61.706 62.100 0.360 0.000 0.951 31 T CB 1.523 70.587 68.868 0.326 0.000 0.933 31 T HN 0.169 nan 8.240 nan 0.000 0.447 32 E N 2.717 122.975 120.200 0.096 0.000 2.529 32 E HA 0.024 4.374 4.350 0.000 0.000 0.259 32 E C 0.046 176.640 176.600 -0.009 0.000 0.966 32 E CA 0.175 56.378 56.400 -0.328 0.000 0.937 32 E CB 0.249 29.686 29.700 -0.438 0.000 0.923 32 E HN 0.683 nan 8.360 nan 0.000 0.468 33 F N 3.719 123.488 119.950 -0.301 0.000 2.880 33 F HA 0.270 4.797 4.527 -0.000 0.000 0.346 33 F C -0.851 174.749 175.800 -0.334 0.000 1.054 33 F CA -0.244 57.576 58.000 -0.301 0.000 1.151 33 F CB 0.171 39.036 39.000 -0.224 0.000 1.066 33 F HN 0.149 nan 8.300 nan 0.000 0.566 34 V N -0.657 118.725 119.914 -0.887 0.000 3.120 34 V HA 0.746 4.866 4.120 0.000 0.000 0.303 34 V C -0.995 174.692 176.094 -0.678 0.000 1.238 34 V CA -1.182 60.608 62.300 -0.849 0.000 1.008 34 V CB 1.847 32.969 31.823 -1.169 0.000 1.064 34 V HN 0.491 nan 8.190 nan 0.000 0.434 35 R N 1.664 121.790 120.500 -0.623 0.000 2.663 35 R HA 0.743 5.083 4.340 0.000 0.000 0.267 35 R C -2.659 173.514 176.300 -0.212 0.000 1.038 35 R CA -0.614 55.259 56.100 -0.378 0.000 0.886 35 R CB 2.480 32.618 30.300 -0.270 0.000 1.249 35 R HN 0.945 nan 8.270 nan 0.000 0.463 36 F N 2.931 122.761 119.950 -0.199 0.000 2.730 36 F HA 0.353 4.880 4.527 0.001 0.000 0.335 36 F C -1.602 174.187 175.800 -0.018 0.000 1.212 36 F CA -0.611 57.367 58.000 -0.038 0.000 1.016 36 F CB 1.564 40.651 39.000 0.146 0.000 1.290 36 F HN 0.462 nan 8.300 nan 0.000 0.495 37 D N 2.743 122.829 120.400 -0.524 0.000 2.308 37 D HA 0.208 4.848 4.640 0.000 0.000 0.242 37 D C 0.779 176.735 176.300 -0.573 0.000 1.059 37 D CA 0.045 53.808 54.000 -0.395 0.000 0.830 37 D CB 2.208 42.868 40.800 -0.234 0.000 1.161 37 D HN 0.491 nan 8.370 nan 0.000 0.494 38 S N 2.492 118.002 115.700 -0.317 0.000 2.453 38 S HA -0.115 4.355 4.470 0.000 0.000 0.231 38 S C 0.948 175.480 174.600 -0.114 0.000 1.005 38 S CA 0.631 58.723 58.200 -0.179 0.000 0.949 38 S CB 0.086 63.350 63.200 0.106 0.000 0.774 38 S HN 0.349 nan 8.310 nan 0.000 0.510 39 D N 1.923 122.261 120.400 -0.102 0.000 2.349 39 D HA 0.432 5.072 4.640 0.000 0.000 0.224 39 D C 0.594 176.841 176.300 -0.089 0.000 1.029 39 D CA 0.376 54.335 54.000 -0.068 0.000 0.879 39 D CB 0.323 41.096 40.800 -0.045 0.000 0.906 39 D HN 0.609 nan 8.370 nan 0.000 0.528 40 A N 0.680 123.417 122.820 -0.139 0.000 2.322 40 A HA 0.252 4.572 4.320 0.000 0.000 0.269 40 A C 0.365 177.890 177.584 -0.098 0.000 1.094 40 A CA -0.506 51.455 52.037 -0.128 0.000 0.807 40 A CB 0.528 19.424 19.000 -0.174 0.000 1.047 40 A HN -0.087 nan 8.150 nan 0.000 0.487 41 E N 1.527 121.684 120.200 -0.071 0.000 2.299 41 E HA 0.038 4.388 4.350 0.000 0.000 0.272 41 E C -0.031 176.543 176.600 -0.044 0.000 1.043 41 E CA 0.222 56.593 56.400 -0.048 0.000 0.895 41 E CB -0.018 29.659 29.700 -0.039 0.000 1.011 41 E HN 0.735 nan 8.360 nan 0.000 0.432 42 N N 2.546 121.230 118.700 -0.028 0.000 2.573 42 N HA -0.123 4.617 4.740 0.000 0.000 0.280 42 N C -2.430 173.071 175.510 -0.014 0.000 1.187 42 N CA -0.054 52.992 53.050 -0.007 0.000 0.717 42 N CB -0.289 38.197 38.487 -0.002 0.000 0.899 42 N HN 0.245 nan 8.380 nan 0.000 0.546 43 P HA 0.037 nan 4.420 nan 0.000 0.264 43 P C -0.573 176.791 177.300 0.107 0.000 1.193 43 P CA 0.724 63.752 63.100 -0.119 0.000 0.763 43 P CB 0.563 32.113 31.700 -0.249 0.000 0.810 44 R N 2.194 122.746 120.500 0.086 0.000 2.795 44 R HA 0.257 4.597 4.340 0.000 0.000 0.275 44 R C -0.802 175.757 176.300 0.433 0.000 0.981 44 R CA -0.939 55.328 56.100 0.279 0.000 0.917 44 R CB 1.585 31.955 30.300 0.117 0.000 1.202 44 R HN 0.453 nan 8.270 nan 0.000 0.469 45 Y N 2.671 123.200 120.300 0.383 0.000 2.594 45 Y HA 0.066 4.617 4.550 0.001 0.000 0.344 45 Y C -0.099 175.946 175.900 0.240 0.000 1.185 45 Y CA -0.036 58.282 58.100 0.363 0.000 1.565 45 Y CB 0.252 38.851 38.460 0.230 0.000 1.415 45 Y HN 0.287 nan 8.280 nan 0.000 0.488 46 E N 7.088 127.286 120.200 -0.003 0.000 2.373 46 E HA 0.136 4.486 4.350 0.000 0.000 0.267 46 E C -2.532 173.907 176.600 -0.268 0.000 1.032 46 E CA -1.921 54.359 56.400 -0.200 0.000 0.889 46 E CB 0.548 30.131 29.700 -0.195 0.000 0.984 46 E HN 0.426 nan 8.360 nan 0.000 0.425 47 P HA 0.206 nan 4.420 nan 0.000 0.287 47 P C 0.180 177.323 177.300 -0.263 0.000 1.294 47 P CA -0.357 62.592 63.100 -0.253 0.000 0.776 47 P CB 0.917 32.400 31.700 -0.362 0.000 0.889 48 R N 2.226 122.563 120.500 -0.271 0.000 2.173 48 R HA 0.212 4.552 4.340 0.000 0.000 0.208 48 R C 0.965 177.142 176.300 -0.205 0.000 1.035 48 R CA 0.394 56.353 56.100 -0.235 0.000 1.004 48 R CB -0.379 29.774 30.300 -0.245 0.000 0.917 48 R HN 0.495 nan 8.270 nan 0.000 0.462 49 A N 0.981 123.627 122.820 -0.290 0.000 2.340 49 A HA 0.465 4.785 4.320 0.000 0.000 0.331 49 A C 0.858 178.218 177.584 -0.374 0.000 1.140 49 A CA -0.667 51.175 52.037 -0.324 0.000 0.801 49 A CB 1.512 20.233 19.000 -0.466 0.000 1.234 49 A HN -0.081 nan 8.150 nan 0.000 0.469 50 R N 1.591 121.991 120.500 -0.168 0.000 2.094 50 R HA -0.166 4.174 4.340 0.000 0.000 0.239 50 R C 1.889 178.168 176.300 -0.036 0.000 1.137 50 R CA 2.207 58.268 56.100 -0.065 0.000 0.943 50 R CB -0.489 29.837 30.300 0.043 0.000 0.850 50 R HN 1.014 nan 8.270 nan 0.000 0.433 51 W N -0.447 120.903 121.300 0.082 0.000 2.662 51 W HA -0.082 4.578 4.660 -0.001 0.000 0.249 51 W C 0.871 177.483 176.519 0.155 0.000 1.251 51 W CA 0.225 57.630 57.345 0.100 0.000 1.277 51 W CB -0.610 28.900 29.460 0.083 0.000 1.140 51 W HN -0.020 nan 8.180 nan 0.000 0.645 52 M N 0.988 120.401 119.600 -0.313 0.000 2.510 52 M HA 0.017 4.497 4.480 0.000 0.000 0.256 52 M C 1.466 177.911 176.300 0.242 0.000 1.132 52 M CA 0.829 56.063 55.300 -0.110 0.000 1.105 52 M CB -0.758 31.681 32.600 -0.269 0.000 1.375 52 M HN 0.042 nan 8.290 nan 0.000 0.477 53 E N 0.844 121.117 120.200 0.120 0.000 2.463 53 E HA -0.201 4.149 4.350 0.000 0.000 0.201 53 E C 1.449 178.181 176.600 0.221 0.000 1.045 53 E CA 0.591 57.069 56.400 0.129 0.000 0.872 53 E CB -0.079 29.627 29.700 0.011 0.000 0.797 53 E HN 0.609 nan 8.360 nan 0.000 0.538 54 Q N 0.500 120.443 119.800 0.237 0.000 2.282 54 Q HA 0.071 4.411 4.340 0.000 0.000 0.205 54 Q C -0.187 175.952 176.000 0.232 0.000 0.915 54 Q CA 0.166 56.097 55.803 0.213 0.000 0.949 54 Q CB 0.399 29.250 28.738 0.189 0.000 1.035 54 Q HN -0.034 nan 8.270 nan 0.000 0.484 55 E N 1.147 121.553 120.200 0.343 0.000 2.204 55 E HA 0.346 4.696 4.350 0.000 0.000 0.276 55 E C -0.138 176.697 176.600 0.392 0.000 0.974 55 E CA -0.416 56.123 56.400 0.232 0.000 0.815 55 E CB 1.574 31.208 29.700 -0.110 0.000 1.119 55 E HN 0.398 nan 8.360 nan 0.000 0.393 56 G N 2.657 111.600 108.800 0.238 0.000 2.554 56 G HA2 0.078 4.038 3.960 0.000 0.000 0.238 56 G HA3 0.078 4.038 3.960 0.000 0.000 0.238 56 G C -1.361 173.784 174.900 0.408 0.000 1.259 56 G CA -0.827 44.438 45.100 0.275 0.000 0.843 56 G HN 0.327 nan 8.290 nan 0.000 0.582 57 P HA -0.119 nan 4.420 nan 0.000 0.225 57 P C 1.090 178.566 177.300 0.294 0.000 1.148 57 P CA 1.026 64.381 63.100 0.424 0.000 0.779 57 P CB 0.412 32.256 31.700 0.241 0.000 0.780 58 E N -0.667 119.658 120.200 0.209 0.000 2.047 58 E HA -0.215 4.135 4.350 0.000 0.000 0.191 58 E C 2.131 178.787 176.600 0.092 0.000 0.987 58 E CA 0.795 57.274 56.400 0.132 0.000 0.799 58 E CB -0.632 29.140 29.700 0.120 0.000 0.752 58 E HN 0.148 nan 8.360 nan 0.000 0.449 59 Y N -0.415 119.851 120.300 -0.057 0.000 2.114 59 Y HA -0.249 4.301 4.550 -0.001 0.000 0.284 59 Y C 1.608 177.328 175.900 -0.301 0.000 1.143 59 Y CA 2.110 60.070 58.100 -0.233 0.000 1.135 59 Y CB -0.630 37.607 38.460 -0.371 0.000 0.980 59 Y HN 0.137 nan 8.280 nan 0.000 0.499 60 W N 0.578 121.900 121.300 0.036 0.000 2.350 60 W HA -0.147 4.513 4.660 0.001 0.000 0.289 60 W C 2.426 178.860 176.519 -0.141 0.000 1.215 60 W CA 1.349 58.657 57.345 -0.062 0.000 1.236 60 W CB -0.371 29.162 29.460 0.123 0.000 1.130 60 W HN 0.170 nan 8.180 nan 0.000 0.541 61 E N 0.728 120.983 120.200 0.092 0.000 2.112 61 E HA -0.137 4.213 4.350 0.000 0.000 0.190 61 E C 2.114 178.647 176.600 -0.112 0.000 0.979 61 E CA 1.168 57.579 56.400 0.019 0.000 0.814 61 E CB -0.217 29.512 29.700 0.047 0.000 0.762 61 E HN 0.129 nan 8.360 nan 0.000 0.460 62 R N 0.237 120.623 120.500 -0.190 0.000 2.070 62 R HA -0.128 4.212 4.340 0.000 0.000 0.232 62 R C 1.999 178.051 176.300 -0.413 0.000 1.138 62 R CA 1.699 57.645 56.100 -0.258 0.000 0.936 62 R CB -0.156 29.994 30.300 -0.249 0.000 0.839 62 R HN 0.105 nan 8.270 nan 0.000 0.429 63 E N -0.195 119.588 120.200 -0.696 0.000 2.153 63 E HA -0.133 4.217 4.350 0.000 0.000 0.194 63 E C 1.925 178.064 176.600 -0.768 0.000 0.988 63 E CA 1.574 57.381 56.400 -0.989 0.000 0.811 63 E CB -0.202 28.386 29.700 -1.853 0.000 0.746 63 E HN 0.427 nan 8.360 nan 0.000 0.466 64 T N 1.494 115.779 114.554 -0.448 0.000 2.777 64 T HA -0.114 4.236 4.350 0.000 0.000 0.266 64 T C 1.727 176.256 174.700 -0.286 0.000 1.040 64 T CA 0.899 62.854 62.100 -0.241 0.000 1.141 64 T CB -0.015 68.867 68.868 0.025 0.000 0.868 64 T HN 0.060 nan 8.240 nan 0.000 0.444 65 Q N 0.980 120.648 119.800 -0.221 0.000 2.224 65 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 65 Q C 2.181 178.044 176.000 -0.230 0.000 0.970 65 Q CA 1.043 56.737 55.803 -0.181 0.000 0.865 65 Q CB -0.171 28.493 28.738 -0.124 0.000 0.922 65 Q HN 0.525 nan 8.270 nan 0.000 0.445 66 K N 0.341 120.562 120.400 -0.298 0.000 2.025 66 K HA -0.041 4.279 4.320 0.000 0.000 0.207 66 K C 2.113 178.539 176.600 -0.292 0.000 1.049 66 K CA 1.127 57.245 56.287 -0.282 0.000 0.933 66 K CB -0.137 32.164 32.500 -0.333 0.000 0.714 66 K HN 0.118 nan 8.250 nan 0.000 0.438 67 A N 1.949 124.524 122.820 -0.407 0.000 1.858 67 A HA -0.219 4.101 4.320 0.000 0.000 0.216 67 A C 1.934 179.229 177.584 -0.482 0.000 1.190 67 A CA 1.664 53.434 52.037 -0.445 0.000 0.617 67 A CB -0.397 18.043 19.000 -0.933 0.000 0.827 67 A HN 0.179 nan 8.150 nan 0.000 0.443 68 K N -0.877 119.254 120.400 -0.447 0.000 2.074 68 K HA -0.156 4.164 4.320 0.000 0.000 0.209 68 K C 2.083 178.545 176.600 -0.231 0.000 1.048 68 K CA 1.273 57.417 56.287 -0.238 0.000 0.926 68 K CB -0.489 31.944 32.500 -0.112 0.000 0.713 68 K HN 0.502 nan 8.250 nan 0.000 0.444 69 G N 1.240 109.915 108.800 -0.207 0.000 2.402 69 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 69 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 69 G C 1.330 176.140 174.900 -0.151 0.000 1.162 69 G CA 0.660 45.669 45.100 -0.150 0.000 0.777 69 G HN 0.199 nan 8.290 nan 0.000 0.539 70 N N 0.586 119.175 118.700 -0.185 0.000 2.120 70 N HA -0.096 4.644 4.740 0.000 0.000 0.188 70 N C 2.074 177.405 175.510 -0.298 0.000 1.024 70 N CA 1.192 54.198 53.050 -0.074 0.000 0.852 70 N CB -0.361 38.157 38.487 0.053 0.000 1.003 70 N HN 0.619 nan 8.380 nan 0.000 0.424 71 E N 0.536 120.150 120.200 -0.977 0.000 2.160 71 E HA -0.212 4.138 4.350 0.000 0.000 0.195 71 E C 1.341 177.740 176.600 -0.334 0.000 0.991 71 E CA 1.010 56.664 56.400 -1.243 0.000 0.810 71 E CB 0.239 29.406 29.700 -0.889 0.000 0.742 71 E HN 0.249 nan 8.360 nan 0.000 0.466 72 Q N 0.070 119.755 119.800 -0.193 0.000 2.062 72 Q HA -0.055 4.285 4.340 0.000 0.000 0.196 72 Q C 2.275 178.271 176.000 -0.008 0.000 0.967 72 Q CA 1.257 57.019 55.803 -0.067 0.000 0.832 72 Q CB -0.551 28.147 28.738 -0.066 0.000 0.899 72 Q HN 0.175 nan 8.270 nan 0.000 0.442 73 S N -0.071 115.633 115.700 0.007 0.000 2.382 73 S HA -0.096 4.374 4.470 0.000 0.000 0.228 73 S C 1.803 176.397 174.600 -0.009 0.000 1.027 73 S CA 0.805 59.000 58.200 -0.008 0.000 0.991 73 S CB -0.208 62.979 63.200 -0.022 0.000 0.823 73 S HN 0.274 nan 8.310 nan 0.000 0.469 74 F N 1.263 121.215 119.950 0.003 0.000 2.146 74 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 74 F C 2.613 178.457 175.800 0.074 0.000 1.096 74 F CA 1.262 59.320 58.000 0.096 0.000 1.275 74 F CB -0.248 38.886 39.000 0.225 0.000 1.008 74 F HN 0.104 nan 8.300 nan 0.000 0.480 75 R N -0.141 120.483 120.500 0.206 0.000 2.159 75 R HA -0.144 4.196 4.340 0.000 0.000 0.237 75 R C 1.946 178.281 176.300 0.058 0.000 1.131 75 R CA 1.170 57.344 56.100 0.124 0.000 0.982 75 R CB -0.361 29.983 30.300 0.073 0.000 0.868 75 R HN 0.157 nan 8.270 nan 0.000 0.453 76 V N 0.368 120.292 119.914 0.017 0.000 2.446 76 V HA -0.161 3.959 4.120 0.000 0.000 0.244 76 V C 1.492 177.538 176.094 -0.079 0.000 1.039 76 V CA 1.639 63.917 62.300 -0.036 0.000 1.045 76 V CB -0.249 31.543 31.823 -0.052 0.000 0.681 76 V HN 0.306 nan 8.190 nan 0.000 0.459 77 D N 0.464 120.806 120.400 -0.097 0.000 2.104 77 D HA -0.161 4.479 4.640 0.000 0.000 0.194 77 D C 2.212 178.423 176.300 -0.147 0.000 0.994 77 D CA 1.254 55.153 54.000 -0.168 0.000 0.830 77 D CB -0.273 40.381 40.800 -0.242 0.000 0.959 77 D HN 0.301 nan 8.370 nan 0.000 0.452 78 L N 0.518 121.729 121.223 -0.020 0.000 2.051 78 L HA -0.233 4.107 4.340 0.000 0.000 0.214 78 L C 2.644 179.493 176.870 -0.035 0.000 1.076 78 L CA 1.409 56.272 54.840 0.038 0.000 0.758 78 L CB -0.276 41.876 42.059 0.155 0.000 0.890 78 L HN -0.001 nan 8.230 nan 0.000 0.433 79 R N -1.214 119.250 120.500 -0.059 0.000 2.119 79 R HA -0.070 4.270 4.340 0.000 0.000 0.222 79 R C 2.220 178.399 176.300 -0.201 0.000 1.088 79 R CA 1.532 57.579 56.100 -0.087 0.000 0.984 79 R CB -0.323 29.938 30.300 -0.065 0.000 0.884 79 R HN 0.361 nan 8.270 nan 0.000 0.447 80 T N 1.478 115.858 114.554 -0.291 0.000 2.812 80 T HA -0.030 4.320 4.350 0.000 0.000 0.264 80 T C 1.877 176.095 174.700 -0.803 0.000 1.042 80 T CA 0.835 62.619 62.100 -0.527 0.000 1.140 80 T CB -0.028 68.532 68.868 -0.513 0.000 0.870 80 T HN 0.110 nan 8.240 nan 0.000 0.445 81 L N 0.285 121.173 121.223 -0.557 0.000 2.056 81 L HA -0.007 4.333 4.340 0.000 0.000 0.207 81 L C 2.415 179.143 176.870 -0.238 0.000 1.078 81 L CA 0.551 55.113 54.840 -0.464 0.000 0.749 81 L CB -0.544 41.107 42.059 -0.680 0.000 0.901 81 L HN 0.190 nan 8.230 nan 0.000 0.433 82 L N 0.384 121.502 121.223 -0.175 0.000 2.103 82 L HA -0.213 4.127 4.340 0.000 0.000 0.215 82 L C 2.222 179.058 176.870 -0.056 0.000 1.080 82 L CA 2.179 56.984 54.840 -0.058 0.000 0.764 82 L CB -1.005 41.029 42.059 -0.043 0.000 0.890 82 L HN 0.234 nan 8.230 nan 0.000 0.435 83 G N -3.289 105.402 108.800 -0.182 0.000 2.744 83 G HA2 -0.163 3.797 3.960 0.000 0.000 0.211 83 G HA3 -0.163 3.797 3.960 0.000 0.000 0.211 83 G C 1.402 176.239 174.900 -0.104 0.000 1.146 83 G CA 0.211 45.220 45.100 -0.153 0.000 0.787 83 G HN 0.471 nan 8.290 nan 0.000 0.534 84 Y N -1.019 119.157 120.300 -0.208 0.000 2.373 84 Y HA 0.006 4.556 4.550 -0.000 0.000 0.293 84 Y C 1.829 177.532 175.900 -0.329 0.000 1.129 84 Y CA 0.418 58.313 58.100 -0.342 0.000 1.226 84 Y CB 0.256 38.370 38.460 -0.577 0.000 1.000 84 Y HN 0.192 nan 8.280 nan 0.000 0.549 85 Y N -0.616 119.749 120.300 0.108 0.000 2.458 85 Y HA 0.129 4.679 4.550 0.000 0.000 0.256 85 Y C 0.187 176.119 175.900 0.052 0.000 1.159 85 Y CA -0.837 57.313 58.100 0.084 0.000 1.261 85 Y CB -0.240 38.282 38.460 0.103 0.000 1.119 85 Y HN 0.058 nan 8.280 nan 0.000 0.524 86 N N 2.364 121.151 118.700 0.146 0.000 2.642 86 N HA -0.221 4.519 4.740 0.000 0.000 0.269 86 N C -0.888 174.685 175.510 0.106 0.000 1.073 86 N CA 0.728 53.833 53.050 0.092 0.000 0.748 86 N CB -1.093 37.440 38.487 0.077 0.000 0.894 86 N HN 0.554 nan 8.380 nan 0.000 0.548 87 Q N -0.155 119.706 119.800 0.101 0.000 2.306 87 Q HA 0.422 4.762 4.340 0.000 0.000 0.265 87 Q C 0.217 176.276 176.000 0.098 0.000 1.022 87 Q CA -0.701 55.166 55.803 0.106 0.000 0.853 87 Q CB 1.922 30.710 28.738 0.083 0.000 1.327 87 Q HN 0.347 nan 8.270 nan 0.000 0.449 88 S N 0.968 116.735 115.700 0.112 0.000 2.563 88 S HA -0.024 4.446 4.470 0.000 0.000 0.284 88 S C 0.549 175.216 174.600 0.112 0.000 1.331 88 S CA 0.050 58.306 58.200 0.093 0.000 1.047 88 S CB 0.569 63.819 63.200 0.082 0.000 0.859 88 S HN 0.583 nan 8.310 nan 0.000 0.514 89 K N 3.233 123.681 120.400 0.080 0.000 2.366 89 K HA 0.136 4.456 4.320 0.000 0.000 0.198 89 K C 2.070 178.724 176.600 0.090 0.000 1.044 89 K CA 0.892 57.230 56.287 0.083 0.000 0.973 89 K CB -0.398 32.133 32.500 0.051 0.000 0.767 89 K HN 0.748 nan 8.250 nan 0.000 0.475 90 G N 0.848 109.692 108.800 0.074 0.000 2.484 90 G HA2 -0.063 3.897 3.960 0.000 0.000 0.218 90 G HA3 -0.063 3.897 3.960 0.000 0.000 0.218 90 G C 0.664 175.593 174.900 0.048 0.000 1.130 90 G CA 0.316 45.448 45.100 0.054 0.000 0.784 90 G HN 0.338 nan 8.290 nan 0.000 0.543 91 G N -0.106 108.736 108.800 0.071 0.000 2.476 91 G HA2 0.404 4.364 3.960 0.000 0.000 0.269 91 G HA3 0.404 4.364 3.960 0.000 0.000 0.269 91 G C 0.040 174.900 174.900 -0.066 0.000 1.195 91 G CA 0.280 45.374 45.100 -0.008 0.000 0.843 91 G HN 0.275 nan 8.290 nan 0.000 0.545 92 S N 0.238 115.816 115.700 -0.204 0.000 2.603 92 S HA 0.527 4.997 4.470 0.000 0.000 0.268 92 S C -0.246 174.020 174.600 -0.557 0.000 1.317 92 S CA -0.489 57.595 58.200 -0.193 0.000 1.012 92 S CB 0.425 63.551 63.200 -0.123 0.000 0.926 92 S HN 0.642 nan 8.310 nan 0.000 0.539 93 H N 0.042 119.124 119.070 0.019 0.000 2.990 93 H HA 0.448 5.004 4.556 0.000 0.000 0.336 93 H C -1.095 174.242 175.328 0.015 0.000 1.306 93 H CA -0.568 55.456 56.048 -0.039 0.000 1.118 93 H CB 1.613 31.388 29.762 0.023 0.000 1.856 93 H HN 0.631 nan 8.280 nan 0.000 0.538 94 T N 1.774 116.381 114.554 0.088 0.000 2.912 94 T HA 0.536 4.886 4.350 0.000 0.000 0.299 94 T C -0.112 174.741 174.700 0.255 0.000 1.052 94 T CA -0.575 61.609 62.100 0.141 0.000 0.996 94 T CB 1.499 70.403 68.868 0.061 0.000 1.070 94 T HN 0.281 nan 8.240 nan 0.000 0.465 95 I N 2.524 123.289 120.570 0.325 0.000 2.465 95 I HA 0.432 4.602 4.170 0.000 0.000 0.291 95 I C -0.390 175.911 176.117 0.305 0.000 1.014 95 I CA -0.720 60.821 61.300 0.401 0.000 1.093 95 I CB 2.116 40.418 38.000 0.504 0.000 1.267 95 I HN 0.438 nan 8.210 nan 0.000 0.431 96 Q N 4.583 124.543 119.800 0.267 0.000 2.394 96 Q HA 0.792 5.132 4.340 0.000 0.000 0.273 96 Q C -1.510 174.557 176.000 0.112 0.000 1.089 96 Q CA -0.841 55.060 55.803 0.162 0.000 0.812 96 Q CB 3.654 32.473 28.738 0.136 0.000 1.353 96 Q HN 0.379 nan 8.270 nan 0.000 0.438 97 V N 2.016 121.929 119.914 -0.001 0.000 2.971 97 V HA 0.577 4.697 4.120 0.000 0.000 0.309 97 V C -0.963 175.023 176.094 -0.179 0.000 1.130 97 V CA -0.683 61.510 62.300 -0.179 0.000 0.964 97 V CB 2.234 33.898 31.823 -0.266 0.000 1.029 97 V HN 0.659 nan 8.190 nan 0.000 0.427 98 I N 2.378 122.824 120.570 -0.206 0.000 2.468 98 I HA 0.610 4.780 4.170 0.000 0.000 0.285 98 I C -0.504 175.573 176.117 -0.068 0.000 1.039 98 I CA -0.027 61.098 61.300 -0.292 0.000 1.074 98 I CB 2.086 39.858 38.000 -0.381 0.000 1.228 98 I HN 0.607 nan 8.210 nan 0.000 0.436 99 S N 3.406 119.092 115.700 -0.024 0.000 2.541 99 S HA 0.973 5.443 4.470 0.000 0.000 0.280 99 S C -0.156 174.440 174.600 -0.007 0.000 1.112 99 S CA -0.730 57.471 58.200 0.003 0.000 0.925 99 S CB 2.471 65.722 63.200 0.085 0.000 1.067 99 S HN 1.018 nan 8.310 nan 0.000 0.479 100 G N 0.097 108.723 108.800 -0.290 0.000 2.327 100 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 100 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 100 G C -1.214 173.387 174.900 -0.498 0.000 1.290 100 G CA -0.042 44.940 45.100 -0.196 0.000 0.857 100 G HN 1.516 nan 8.290 nan 0.000 0.520 101 C N -1.364 117.841 119.300 -0.158 0.000 2.994 101 C HA 0.923 5.383 4.460 0.000 0.000 0.304 101 C C -0.627 174.442 174.990 0.133 0.000 1.273 101 C CA -0.874 58.125 59.018 -0.030 0.000 1.537 101 C CB 1.490 29.232 27.740 0.003 0.000 2.001 101 C HN 1.117 nan 8.230 nan 0.000 0.471 102 E N 1.462 121.781 120.200 0.199 0.000 2.185 102 E HA 0.658 5.008 4.350 0.000 0.000 0.261 102 E C -1.129 175.535 176.600 0.107 0.000 0.879 102 E CA -0.418 56.088 56.400 0.176 0.000 0.756 102 E CB 1.719 31.542 29.700 0.204 0.000 1.152 102 E HN 0.721 nan 8.360 nan 0.000 0.416 103 V N 2.688 122.653 119.914 0.085 0.000 2.630 103 V HA 0.649 4.769 4.120 0.000 0.000 0.305 103 V C 0.906 177.007 176.094 0.012 0.000 1.046 103 V CA -0.652 61.679 62.300 0.052 0.000 0.934 103 V CB 1.622 33.482 31.823 0.061 0.000 1.003 103 V HN 0.756 nan 8.190 nan 0.000 0.451 104 G N 0.892 109.688 108.800 -0.006 0.000 2.562 104 G HA2 0.381 4.341 3.960 0.000 0.000 0.275 104 G HA3 0.381 4.341 3.960 0.000 0.000 0.275 104 G C 1.073 175.940 174.900 -0.054 0.000 1.196 104 G CA 0.259 45.334 45.100 -0.041 0.000 0.908 104 G HN 1.018 nan 8.290 nan 0.000 0.524 105 S N -0.471 115.180 115.700 -0.081 0.000 2.440 105 S HA -0.172 4.298 4.470 0.000 0.000 0.238 105 S C 1.503 176.090 174.600 -0.023 0.000 1.010 105 S CA 1.749 59.910 58.200 -0.065 0.000 0.972 105 S CB -0.210 62.948 63.200 -0.069 0.000 0.774 105 S HN 0.714 nan 8.310 nan 0.000 0.501 106 D N 0.591 120.978 120.400 -0.021 0.000 2.355 106 D HA 0.130 4.770 4.640 0.000 0.000 0.218 106 D C 1.491 177.788 176.300 -0.005 0.000 1.004 106 D CA 0.754 54.747 54.000 -0.012 0.000 0.880 106 D CB -0.754 40.038 40.800 -0.013 0.000 0.911 106 D HN 0.663 nan 8.370 nan 0.000 0.528 107 G N 0.987 109.788 108.800 0.001 0.000 2.157 107 G HA2 -0.325 3.635 3.960 0.000 0.000 0.248 107 G HA3 -0.325 3.635 3.960 0.000 0.000 0.248 107 G C 0.290 175.192 174.900 0.003 0.000 0.979 107 G CA 0.188 45.293 45.100 0.008 0.000 0.650 107 G HN 0.581 nan 8.290 nan 0.000 0.529 108 R N -0.276 120.224 120.500 0.001 0.000 2.532 108 R HA 0.688 5.028 4.340 0.000 0.000 0.272 108 R C 0.606 176.912 176.300 0.009 0.000 1.032 108 R CA -0.875 55.226 56.100 0.001 0.000 1.089 108 R CB 0.454 30.753 30.300 -0.002 0.000 1.098 108 R HN 0.180 nan 8.270 nan 0.000 0.526 109 L N 5.306 126.536 121.223 0.011 0.000 2.418 109 L HA 0.046 4.386 4.340 0.000 0.000 0.274 109 L C 0.371 177.257 176.870 0.027 0.000 1.135 109 L CA 0.153 55.006 54.840 0.022 0.000 0.870 109 L CB 0.549 42.619 42.059 0.019 0.000 1.154 109 L HN 0.832 nan 8.230 nan 0.000 0.462 110 L N 4.673 125.920 121.223 0.040 0.000 2.357 110 L HA 0.232 4.572 4.340 0.000 0.000 0.211 110 L C 0.768 177.673 176.870 0.058 0.000 1.075 110 L CA 0.224 55.086 54.840 0.037 0.000 0.830 110 L CB 0.038 42.115 42.059 0.030 0.000 0.996 110 L HN 0.599 nan 8.230 nan 0.000 0.467 111 R N -0.202 120.358 120.500 0.100 0.000 2.868 111 R HA 0.396 4.736 4.340 0.000 0.000 0.262 111 R C -1.233 175.224 176.300 0.261 0.000 1.163 111 R CA -0.239 55.951 56.100 0.152 0.000 1.105 111 R CB 1.213 31.590 30.300 0.128 0.000 1.270 111 R HN 0.021 nan 8.270 nan 0.000 0.437 112 G N 2.467 111.399 108.800 0.221 0.000 2.471 112 G HA2 0.743 4.703 3.960 0.000 0.000 0.332 112 G HA3 0.743 4.703 3.960 0.000 0.000 0.332 112 G C -1.561 173.516 174.900 0.295 0.000 1.176 112 G CA -0.525 44.666 45.100 0.152 0.000 0.949 112 G HN 0.627 nan 8.290 nan 0.000 0.488 113 Y N -2.424 117.926 120.300 0.084 0.000 2.732 113 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 113 Y C -1.090 174.880 175.900 0.117 0.000 1.203 113 Y CA -1.422 56.725 58.100 0.078 0.000 1.092 113 Y CB 1.504 40.001 38.460 0.061 0.000 1.345 113 Y HN 0.720 nan 8.280 nan 0.000 0.458 114 Q N 1.751 121.735 119.800 0.306 0.000 2.371 114 Q HA 0.469 4.809 4.340 0.000 0.000 0.244 114 Q C -2.214 174.011 176.000 0.375 0.000 0.882 114 Q CA -0.435 55.535 55.803 0.279 0.000 0.866 114 Q CB 1.853 30.772 28.738 0.302 0.000 1.399 114 Q HN 0.732 nan 8.270 nan 0.000 0.432 115 Q N 2.732 122.690 119.800 0.264 0.000 2.375 115 Q HA 0.465 4.805 4.340 0.000 0.000 0.271 115 Q C -1.299 174.819 176.000 0.198 0.000 1.074 115 Q CA -0.850 55.138 55.803 0.308 0.000 0.808 115 Q CB 2.306 31.176 28.738 0.220 0.000 1.327 115 Q HN 0.582 nan 8.270 nan 0.000 0.441 116 Y N -0.045 120.443 120.300 0.314 0.000 2.549 116 Y HA 0.740 5.290 4.550 -0.000 0.000 0.339 116 Y C -0.287 175.801 175.900 0.312 0.000 1.053 116 Y CA -0.715 57.577 58.100 0.320 0.000 1.105 116 Y CB 2.331 41.017 38.460 0.376 0.000 1.258 116 Y HN 0.718 nan 8.280 nan 0.000 0.478 117 A N 1.645 124.725 122.820 0.432 0.000 2.488 117 A HA 0.596 4.916 4.320 0.000 0.000 0.298 117 A C -2.526 175.285 177.584 0.378 0.000 1.044 117 A CA -0.589 51.666 52.037 0.364 0.000 0.693 117 A CB 0.922 20.066 19.000 0.240 0.000 1.272 117 A HN 0.596 nan 8.150 nan 0.000 0.402 118 Y N 2.035 122.453 120.300 0.198 0.000 2.388 118 Y HA 0.450 5.000 4.550 0.000 0.000 0.328 118 Y C -0.183 175.779 175.900 0.104 0.000 0.963 118 Y CA -0.915 57.262 58.100 0.128 0.000 1.240 118 Y CB 0.663 39.185 38.460 0.103 0.000 1.118 118 Y HN 0.874 nan 8.280 nan 0.000 0.484 119 D N 4.197 124.472 120.400 -0.208 0.000 2.907 119 D HA -0.165 4.475 4.640 0.000 0.000 0.226 119 D C 1.102 177.371 176.300 -0.052 0.000 1.141 119 D CA 1.716 55.594 54.000 -0.202 0.000 0.779 119 D CB -1.275 39.314 40.800 -0.352 0.000 1.095 119 D HN 1.178 nan 8.370 nan 0.000 0.430 120 G N -1.662 107.154 108.800 0.027 0.000 2.157 120 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 120 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 120 G C 0.389 175.333 174.900 0.074 0.000 0.979 120 G CA 0.315 45.447 45.100 0.052 0.000 0.650 120 G HN 0.619 nan 8.290 nan 0.000 0.529 121 C N 1.210 120.573 119.300 0.106 0.000 2.455 121 C HA 0.543 5.003 4.460 0.000 0.000 0.320 121 C C 0.202 175.311 174.990 0.198 0.000 1.226 121 C CA -1.397 57.697 59.018 0.127 0.000 1.569 121 C CB 1.408 29.213 27.740 0.109 0.000 2.200 121 C HN 0.470 nan 8.230 nan 0.000 0.491 122 D N 1.127 121.632 120.400 0.175 0.000 2.531 122 D HA -0.044 4.596 4.640 0.000 0.000 0.239 122 D C 0.058 176.523 176.300 0.274 0.000 1.144 122 D CA 0.784 54.911 54.000 0.212 0.000 0.869 122 D CB 0.796 41.687 40.800 0.151 0.000 1.160 122 D HN 0.717 nan 8.370 nan 0.000 0.484 123 Y N 3.555 123.981 120.300 0.209 0.000 2.265 123 Y HA 0.292 4.842 4.550 -0.000 0.000 0.290 123 Y C 0.557 176.529 175.900 0.119 0.000 1.137 123 Y CA 0.444 58.655 58.100 0.185 0.000 1.147 123 Y CB 0.602 39.195 38.460 0.222 0.000 1.104 123 Y HN 0.433 nan 8.280 nan 0.000 0.514 124 I N 0.298 120.996 120.570 0.214 0.000 2.841 124 I HA 0.632 4.802 4.170 0.000 0.000 0.298 124 I C -1.791 174.560 176.117 0.391 0.000 1.304 124 I CA -0.983 60.387 61.300 0.117 0.000 1.019 124 I CB 1.946 39.899 38.000 -0.078 0.000 1.282 124 I HN 0.152 nan 8.210 nan 0.000 0.432 125 A N 5.876 128.930 122.820 0.389 0.000 2.469 125 A HA 0.758 5.078 4.320 0.000 0.000 0.299 125 A C -1.875 175.987 177.584 0.463 0.000 1.098 125 A CA -0.576 51.721 52.037 0.434 0.000 0.737 125 A CB 1.785 20.943 19.000 0.264 0.000 1.312 125 A HN 0.668 nan 8.150 nan 0.000 0.414 126 L N 1.362 122.770 121.223 0.308 0.000 2.292 126 L HA 0.385 4.725 4.340 0.000 0.000 0.284 126 L C 0.124 176.965 176.870 -0.049 0.000 1.065 126 L CA -0.016 54.752 54.840 -0.119 0.000 0.806 126 L CB 0.589 42.478 42.059 -0.283 0.000 1.175 126 L HN 0.817 nan 8.230 nan 0.000 0.431 127 N N 2.278 120.903 118.700 -0.126 0.000 2.381 127 N HA 0.008 4.748 4.740 0.000 0.000 0.254 127 N C 0.673 176.157 175.510 -0.044 0.000 1.264 127 N CA 0.005 53.024 53.050 -0.052 0.000 0.942 127 N CB 0.620 39.074 38.487 -0.057 0.000 1.190 127 N HN 0.774 nan 8.380 nan 0.000 0.495 128 E N 1.244 121.436 120.200 -0.014 0.000 2.136 128 E HA -0.322 4.028 4.350 0.000 0.000 0.202 128 E C 0.969 177.559 176.600 -0.018 0.000 1.019 128 E CA 2.205 58.603 56.400 -0.003 0.000 0.819 128 E CB -0.187 29.510 29.700 -0.004 0.000 0.739 128 E HN 0.710 nan 8.360 nan 0.000 0.458 129 D N 0.594 120.971 120.400 -0.039 0.000 2.348 129 D HA -0.176 4.464 4.640 0.000 0.000 0.216 129 D C 0.997 177.257 176.300 -0.067 0.000 0.970 129 D CA 0.781 54.754 54.000 -0.045 0.000 0.889 129 D CB -0.441 40.331 40.800 -0.047 0.000 0.912 129 D HN 0.504 nan 8.370 nan 0.000 0.524 130 L N -1.594 119.569 121.223 -0.100 0.000 4.001 130 L HA -0.302 4.038 4.340 0.000 0.000 0.413 130 L C 0.950 177.714 176.870 -0.176 0.000 1.185 130 L CA 0.856 55.614 54.840 -0.137 0.000 0.963 130 L CB -1.766 40.253 42.059 -0.066 0.000 1.976 130 L HN 0.158 nan 8.230 nan 0.000 0.939 131 K N -1.494 118.784 120.400 -0.204 0.000 2.550 131 K HA 0.168 4.488 4.320 0.000 0.000 0.205 131 K C 0.826 177.287 176.600 -0.231 0.000 1.429 131 K CA 0.884 57.071 56.287 -0.167 0.000 0.997 131 K CB 0.908 33.359 32.500 -0.081 0.000 1.328 131 K HN 0.452 nan 8.250 nan 0.000 0.546 132 T N -1.710 112.682 114.554 -0.270 0.000 2.940 132 T HA 0.572 4.922 4.350 0.000 0.000 0.288 132 T C -0.944 173.527 174.700 -0.382 0.000 1.045 132 T CA -0.842 61.130 62.100 -0.214 0.000 1.018 132 T CB 1.234 70.065 68.868 -0.061 0.000 1.151 132 T HN 0.079 nan 8.240 nan 0.000 0.529 133 W N -0.378 120.942 121.300 0.034 0.000 2.820 133 W HA 0.630 5.290 4.660 -0.001 0.000 0.350 133 W C -0.477 176.039 176.519 -0.005 0.000 1.116 133 W CA -0.745 56.626 57.345 0.042 0.000 1.146 133 W CB 1.977 31.467 29.460 0.051 0.000 1.433 133 W HN 0.613 nan 8.180 nan 0.000 0.561 134 T N 1.848 116.563 114.554 0.269 0.000 2.890 134 T HA 0.626 4.976 4.350 0.000 0.000 0.295 134 T C -0.431 174.307 174.700 0.065 0.000 0.993 134 T CA -0.508 61.664 62.100 0.121 0.000 0.979 134 T CB 0.896 69.818 68.868 0.090 0.000 0.967 134 T HN 0.514 nan 8.240 nan 0.000 0.441 135 A N 2.059 124.857 122.820 -0.037 0.000 2.316 135 A HA 0.774 5.094 4.320 0.000 0.000 0.284 135 A C 1.034 178.551 177.584 -0.112 0.000 1.115 135 A CA -0.496 51.446 52.037 -0.158 0.000 0.812 135 A CB 0.478 19.342 19.000 -0.227 0.000 1.064 135 A HN 0.992 nan 8.150 nan 0.000 0.489 136 A N 1.447 124.179 122.820 -0.148 0.000 2.430 136 A HA 0.527 4.847 4.320 0.000 0.000 0.243 136 A C -0.002 177.557 177.584 -0.041 0.000 1.254 136 A CA 0.722 52.727 52.037 -0.055 0.000 0.914 136 A CB -0.190 18.814 19.000 0.006 0.000 0.998 136 A HN 1.033 nan 8.150 nan 0.000 0.515 137 D N -3.875 116.468 120.400 -0.094 0.000 2.913 137 D HA 0.025 4.665 4.640 0.000 0.000 0.293 137 D C 0.510 176.747 176.300 -0.104 0.000 1.238 137 D CA -0.640 53.337 54.000 -0.038 0.000 0.738 137 D CB -0.371 40.473 40.800 0.072 0.000 1.254 137 D HN -0.188 nan 8.370 nan 0.000 0.429 138 M N 0.380 119.943 119.600 -0.062 0.000 2.108 138 M HA -0.144 4.336 4.480 0.000 0.000 0.257 138 M C 2.095 178.250 176.300 -0.242 0.000 1.071 138 M CA 2.534 57.765 55.300 -0.116 0.000 1.093 138 M CB -1.513 31.046 32.600 -0.070 0.000 1.345 138 M HN 0.698 nan 8.290 nan 0.000 0.403 139 A N 0.328 122.984 122.820 -0.273 0.000 1.845 139 A HA -0.033 4.287 4.320 0.000 0.000 0.215 139 A C 2.470 179.708 177.584 -0.578 0.000 1.195 139 A CA 2.452 54.183 52.037 -0.509 0.000 0.616 139 A CB -1.122 17.481 19.000 -0.662 0.000 0.832 139 A HN 0.501 nan 8.150 nan 0.000 0.443 140 A N -0.363 122.043 122.820 -0.691 0.000 1.948 140 A HA -0.135 4.185 4.320 0.000 0.000 0.220 140 A C 2.164 179.356 177.584 -0.654 0.000 1.177 140 A CA 1.630 53.004 52.037 -1.106 0.000 0.636 140 A CB -0.736 17.549 19.000 -1.193 0.000 0.815 140 A HN 0.507 nan 8.150 nan 0.000 0.449 141 L N -0.670 120.294 121.223 -0.433 0.000 2.051 141 L HA -0.277 4.063 4.340 0.000 0.000 0.214 141 L C 2.481 179.214 176.870 -0.228 0.000 1.076 141 L CA 1.676 56.353 54.840 -0.273 0.000 0.758 141 L CB -0.588 41.417 42.059 -0.090 0.000 0.890 141 L HN 0.461 nan 8.230 nan 0.000 0.433 142 I N -0.992 119.349 120.570 -0.382 0.000 2.113 142 I HA -0.306 3.864 4.170 0.000 0.000 0.238 142 I C 2.508 178.356 176.117 -0.449 0.000 1.070 142 I CA 1.788 62.839 61.300 -0.414 0.000 1.332 142 I CB -0.799 36.745 38.000 -0.760 0.000 1.044 142 I HN 0.195 nan 8.210 nan 0.000 0.402 143 T N 0.732 114.915 114.554 -0.618 0.000 2.699 143 T HA -0.282 4.068 4.350 0.000 0.000 0.268 143 T C 1.901 176.047 174.700 -0.923 0.000 1.036 143 T CA 1.871 63.475 62.100 -0.826 0.000 1.147 143 T CB -0.293 68.022 68.868 -0.921 0.000 0.862 143 T HN 0.314 nan 8.240 nan 0.000 0.446 144 K N 0.173 120.135 120.400 -0.732 0.000 2.001 144 K HA -0.223 4.097 4.320 0.000 0.000 0.214 144 K C 2.261 178.587 176.600 -0.455 0.000 1.050 144 K CA 1.692 57.599 56.287 -0.633 0.000 0.934 144 K CB -0.227 31.962 32.500 -0.518 0.000 0.718 144 K HN 0.471 nan 8.250 nan 0.000 0.443 145 H N 0.539 119.459 119.070 -0.249 0.000 2.353 145 H HA -0.074 4.481 4.556 -0.000 0.000 0.300 145 H C 2.117 177.382 175.328 -0.105 0.000 1.090 145 H CA 1.552 57.518 56.048 -0.136 0.000 1.327 145 H CB 0.062 29.745 29.762 -0.131 0.000 1.383 145 H HN 0.284 nan 8.280 nan 0.000 0.508 146 K N -0.004 120.357 120.400 -0.064 0.000 2.009 146 K HA -0.181 4.139 4.320 0.000 0.000 0.210 146 K C 2.124 178.775 176.600 0.085 0.000 1.049 146 K CA 1.324 57.594 56.287 -0.028 0.000 0.929 146 K CB -0.128 32.307 32.500 -0.107 0.000 0.714 146 K HN 0.245 nan 8.250 nan 0.000 0.440 147 W N 2.052 123.215 121.300 -0.230 0.000 2.392 147 W HA -0.083 4.578 4.660 0.001 0.000 0.279 147 W C 1.712 178.198 176.519 -0.056 0.000 1.225 147 W CA 0.637 57.837 57.345 -0.241 0.000 1.233 147 W CB -0.526 28.555 29.460 -0.632 0.000 1.122 147 W HN 0.261 nan 8.180 nan 0.000 0.561 148 E N -0.508 119.791 120.200 0.165 0.000 2.046 148 E HA -0.222 4.128 4.350 0.000 0.000 0.190 148 E C 1.871 178.563 176.600 0.152 0.000 0.982 148 E CA 1.064 57.584 56.400 0.199 0.000 0.800 148 E CB -0.326 29.458 29.700 0.141 0.000 0.756 148 E HN 0.025 nan 8.360 nan 0.000 0.449 149 Q N -0.253 119.618 119.800 0.118 0.000 2.437 149 Q HA -0.006 4.334 4.340 0.000 0.000 0.210 149 Q C 1.015 177.066 176.000 0.086 0.000 0.972 149 Q CA 0.969 56.826 55.803 0.090 0.000 0.903 149 Q CB 0.279 29.058 28.738 0.069 0.000 0.967 149 Q HN 0.239 nan 8.270 nan 0.000 0.486 150 A N -2.097 120.789 122.820 0.110 0.000 2.469 150 A HA 0.522 4.843 4.320 0.000 0.000 0.245 150 A C 1.314 178.944 177.584 0.076 0.000 1.221 150 A CA 0.400 52.489 52.037 0.087 0.000 0.946 150 A CB 0.021 19.078 19.000 0.095 0.000 1.049 150 A HN 0.312 nan 8.150 nan 0.000 0.529 151 G N 0.416 109.279 108.800 0.106 0.000 2.155 151 G HA2 -0.384 3.576 3.960 0.000 0.000 0.257 151 G HA3 -0.384 3.576 3.960 0.000 0.000 0.257 151 G C 0.809 175.764 174.900 0.093 0.000 0.983 151 G CA 1.257 46.416 45.100 0.098 0.000 0.676 151 G HN 0.603 nan 8.290 nan 0.000 0.528 152 E N 0.887 121.136 120.200 0.082 0.000 2.108 152 E HA -0.107 4.243 4.350 0.000 0.000 0.203 152 E C 2.707 179.382 176.600 0.124 0.000 1.022 152 E CA 2.952 59.330 56.400 -0.036 0.000 0.823 152 E CB -0.856 28.614 29.700 -0.385 0.000 0.744 152 E HN 1.203 nan 8.360 nan 0.000 0.456 153 A N 0.566 123.600 122.820 0.357 0.000 1.908 153 A HA -0.246 4.074 4.320 0.000 0.000 0.218 153 A C 2.094 179.695 177.584 0.028 0.000 1.181 153 A CA 1.873 54.003 52.037 0.156 0.000 0.627 153 A CB -0.651 18.331 19.000 -0.030 0.000 0.818 153 A HN 0.445 nan 8.150 nan 0.000 0.445 154 E N -0.887 119.343 120.200 0.050 0.000 2.077 154 E HA -0.219 4.131 4.350 0.000 0.000 0.193 154 E C 2.316 178.933 176.600 0.029 0.000 0.989 154 E CA 1.256 57.673 56.400 0.028 0.000 0.800 154 E CB -0.192 29.529 29.700 0.035 0.000 0.746 154 E HN 0.657 nan 8.360 nan 0.000 0.452 155 R N 0.854 121.369 120.500 0.026 0.000 2.062 155 R HA -0.131 4.209 4.340 0.000 0.000 0.229 155 R C 2.496 178.819 176.300 0.039 0.000 1.128 155 R CA 0.815 56.927 56.100 0.020 0.000 0.960 155 R CB -0.241 30.051 30.300 -0.015 0.000 0.855 155 R HN 0.129 nan 8.270 nan 0.000 0.432 156 L N 1.607 122.842 121.223 0.019 0.000 2.012 156 L HA -0.184 4.156 4.340 0.000 0.000 0.210 156 L C 2.508 179.444 176.870 0.110 0.000 1.073 156 L CA 1.978 56.843 54.840 0.041 0.000 0.748 156 L CB -0.747 41.332 42.059 0.033 0.000 0.891 156 L HN 0.178 nan 8.230 nan 0.000 0.431 157 R N -0.234 120.296 120.500 0.049 0.000 2.103 157 R HA -0.232 4.108 4.340 0.000 0.000 0.234 157 R C 2.215 178.560 176.300 0.075 0.000 1.132 157 R CA 1.987 58.111 56.100 0.040 0.000 0.925 157 R CB -0.792 29.507 30.300 -0.001 0.000 0.842 157 R HN 0.509 nan 8.270 nan 0.000 0.430 158 A N 0.094 122.956 122.820 0.069 0.000 1.985 158 A HA -0.294 4.026 4.320 0.000 0.000 0.223 158 A C 2.078 179.727 177.584 0.109 0.000 1.189 158 A CA 1.977 54.057 52.037 0.072 0.000 0.658 158 A CB -1.062 17.979 19.000 0.067 0.000 0.820 158 A HN 0.770 nan 8.150 nan 0.000 0.464 159 Y N -0.043 120.269 120.300 0.020 0.000 2.184 159 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 159 Y C 1.957 177.887 175.900 0.051 0.000 1.129 159 Y CA 1.696 59.820 58.100 0.040 0.000 1.144 159 Y CB -0.303 38.173 38.460 0.026 0.000 0.995 159 Y HN 0.194 nan 8.280 nan 0.000 0.513 160 L N 0.359 121.642 121.223 0.101 0.000 2.046 160 L HA -0.207 4.133 4.340 0.000 0.000 0.208 160 L C 2.329 179.160 176.870 -0.065 0.000 1.077 160 L CA 1.894 56.723 54.840 -0.019 0.000 0.747 160 L CB -0.526 41.577 42.059 0.073 0.000 0.896 160 L HN 0.330 nan 8.230 nan 0.000 0.432 161 E N -0.508 119.678 120.200 -0.024 0.000 2.112 161 E HA -0.066 4.284 4.350 0.000 0.000 0.190 161 E C 1.919 178.496 176.600 -0.038 0.000 0.979 161 E CA 0.924 57.312 56.400 -0.021 0.000 0.814 161 E CB -0.013 29.684 29.700 -0.004 0.000 0.762 161 E HN 0.564 nan 8.360 nan 0.000 0.460 162 G N 0.727 109.499 108.800 -0.047 0.000 2.598 162 G HA2 -0.091 3.869 3.960 0.000 0.000 0.225 162 G HA3 -0.091 3.869 3.960 0.000 0.000 0.225 162 G C 1.491 176.352 174.900 -0.066 0.000 1.631 162 G CA 0.541 45.613 45.100 -0.046 0.000 0.821 162 G HN 0.057 nan 8.290 nan 0.000 0.610 163 T N 0.687 115.212 114.554 -0.049 0.000 2.620 163 T HA -0.303 4.047 4.350 0.000 0.000 0.267 163 T C 2.282 177.013 174.700 0.052 0.000 1.044 163 T CA 1.696 63.822 62.100 0.044 0.000 1.161 163 T CB -0.877 68.043 68.868 0.086 0.000 0.862 163 T HN 0.327 nan 8.240 nan 0.000 0.438 164 C N 0.975 120.082 119.300 -0.321 0.000 2.413 164 C HA -0.070 4.390 4.460 0.000 0.000 0.276 164 C C 2.842 177.839 174.990 0.012 0.000 1.248 164 C CA 0.750 59.627 59.018 -0.236 0.000 1.742 164 C CB -1.319 26.133 27.740 -0.480 0.000 2.017 164 C HN 0.430 nan 8.230 nan 0.000 0.481 165 V N 0.817 120.709 119.914 -0.036 0.000 2.237 165 V HA -0.227 3.893 4.120 0.000 0.000 0.245 165 V C 2.361 178.437 176.094 -0.031 0.000 1.046 165 V CA 2.462 64.755 62.300 -0.011 0.000 1.007 165 V CB -0.915 30.890 31.823 -0.030 0.000 0.638 165 V HN 0.590 nan 8.190 nan 0.000 0.445 166 E N -1.019 119.125 120.200 -0.095 0.000 2.097 166 E HA -0.285 4.065 4.350 0.000 0.000 0.196 166 E C 2.017 178.429 176.600 -0.314 0.000 1.000 166 E CA 1.972 58.236 56.400 -0.227 0.000 0.804 166 E CB -0.282 29.217 29.700 -0.336 0.000 0.740 166 E HN 0.740 nan 8.360 nan 0.000 0.454 167 W N 0.562 121.755 121.300 -0.178 0.000 2.467 167 W HA -0.055 4.605 4.660 0.000 0.000 0.275 167 W C 2.142 178.415 176.519 -0.409 0.000 1.239 167 W CA -0.023 57.107 57.345 -0.358 0.000 1.266 167 W CB -0.192 29.135 29.460 -0.222 0.000 1.112 167 W HN 0.120 nan 8.180 nan 0.000 0.576 168 L N 0.906 122.178 121.223 0.082 0.000 2.093 168 L HA -0.056 4.284 4.340 0.000 0.000 0.208 168 L C 2.483 179.358 176.870 0.008 0.000 1.085 168 L CA 1.828 56.740 54.840 0.120 0.000 0.755 168 L CB -0.844 41.285 42.059 0.118 0.000 0.904 168 L HN -0.088 nan 8.230 nan 0.000 0.435 169 R N -0.550 119.915 120.500 -0.058 0.000 2.080 169 R HA -0.207 4.133 4.340 0.000 0.000 0.236 169 R C 2.614 178.847 176.300 -0.111 0.000 1.137 169 R CA 1.954 58.001 56.100 -0.088 0.000 0.943 169 R CB -0.316 29.918 30.300 -0.111 0.000 0.846 169 R HN 0.370 nan 8.270 nan 0.000 0.431 170 R N -0.961 119.428 120.500 -0.185 0.000 2.081 170 R HA -0.175 4.165 4.340 0.000 0.000 0.235 170 R C 1.905 178.206 176.300 0.001 0.000 1.131 170 R CA 1.729 57.727 56.100 -0.170 0.000 0.960 170 R CB -0.313 29.789 30.300 -0.330 0.000 0.856 170 R HN 0.266 nan 8.270 nan 0.000 0.436 171 Y N 0.784 121.160 120.300 0.127 0.000 2.181 171 Y HA -0.161 4.389 4.550 0.001 0.000 0.288 171 Y C 2.134 178.009 175.900 -0.041 0.000 1.146 171 Y CA 0.953 59.183 58.100 0.218 0.000 1.164 171 Y CB -0.591 37.999 38.460 0.217 0.000 0.982 171 Y HN 0.050 nan 8.280 nan 0.000 0.515 172 L N -0.186 121.022 121.223 -0.025 0.000 2.131 172 L HA -0.236 4.104 4.340 0.000 0.000 0.210 172 L C 2.538 179.271 176.870 -0.229 0.000 1.092 172 L CA 1.471 56.153 54.840 -0.264 0.000 0.759 172 L CB -0.397 41.484 42.059 -0.297 0.000 0.903 172 L HN 0.153 nan 8.230 nan 0.000 0.435 173 K N 0.436 120.770 120.400 -0.109 0.000 2.025 173 K HA -0.148 4.172 4.320 0.000 0.000 0.207 173 K C 1.612 178.182 176.600 -0.050 0.000 1.049 173 K CA 1.695 57.935 56.287 -0.078 0.000 0.933 173 K CB -0.034 32.438 32.500 -0.045 0.000 0.714 173 K HN 0.416 nan 8.250 nan 0.000 0.438 174 N N -1.284 117.436 118.700 0.034 0.000 2.550 174 N HA -0.045 4.695 4.740 0.000 0.000 0.186 174 N C 0.736 176.309 175.510 0.104 0.000 1.110 174 N CA 0.527 53.669 53.050 0.152 0.000 0.912 174 N CB 0.446 39.138 38.487 0.342 0.000 0.968 174 N HN 0.222 nan 8.380 nan 0.000 0.448 175 G N -0.417 108.177 108.800 -0.344 0.000 4.956 175 G HA2 -0.020 3.940 3.960 0.000 0.000 0.263 175 G HA3 -0.020 3.940 3.960 0.000 0.000 0.263 175 G C 0.438 174.814 174.900 -0.875 0.000 0.958 175 G CA -0.385 44.129 45.100 -0.975 0.000 0.749 175 G HN 0.037 nan 8.290 nan 0.000 0.356 176 N N 1.397 119.810 118.700 -0.480 0.000 2.142 176 N HA -0.025 4.715 4.740 0.000 0.000 0.186 176 N C 2.530 177.905 175.510 -0.225 0.000 1.023 176 N CA 1.866 54.712 53.050 -0.340 0.000 0.852 176 N CB 0.006 38.355 38.487 -0.231 0.000 0.998 176 N HN 0.253 nan 8.380 nan 0.000 0.424 177 A N -0.488 122.231 122.820 -0.169 0.000 1.896 177 A HA -0.250 4.070 4.320 0.000 0.000 0.220 177 A C 2.276 179.818 177.584 -0.071 0.000 1.206 177 A CA 2.621 54.608 52.037 -0.084 0.000 0.647 177 A CB -1.490 17.483 19.000 -0.046 0.000 0.828 177 A HN 0.479 nan 8.150 nan 0.000 0.455 178 T N 0.201 114.684 114.554 -0.120 0.000 2.812 178 T HA 0.002 4.352 4.350 0.000 0.000 0.264 178 T C 1.705 176.384 174.700 -0.036 0.000 1.042 178 T CA 1.281 63.354 62.100 -0.044 0.000 1.140 178 T CB -0.377 68.514 68.868 0.038 0.000 0.870 178 T HN 0.343 nan 8.240 nan 0.000 0.445 179 L N 0.790 121.923 121.223 -0.150 0.000 2.450 179 L HA 0.014 4.354 4.340 0.000 0.000 0.224 179 L C 1.963 178.860 176.870 0.046 0.000 1.149 179 L CA 0.349 55.160 54.840 -0.047 0.000 0.816 179 L CB -0.363 41.597 42.059 -0.165 0.000 0.932 179 L HN 0.232 nan 8.230 nan 0.000 0.449 180 L N -0.340 120.901 121.223 0.029 0.000 2.529 180 L HA 0.054 4.394 4.340 0.000 0.000 0.223 180 L C 1.480 178.423 176.870 0.121 0.000 1.113 180 L CA 0.430 55.311 54.840 0.068 0.000 0.861 180 L CB -0.624 41.456 42.059 0.034 0.000 1.012 180 L HN 0.321 nan 8.230 nan 0.000 0.461 181 R N 1.771 122.348 120.500 0.128 0.000 2.538 181 R HA -0.029 4.312 4.340 0.000 0.000 0.273 181 R C -0.751 175.711 176.300 0.270 0.000 0.967 181 R CA 0.888 57.077 56.100 0.147 0.000 1.101 181 R CB 0.249 30.598 30.300 0.081 0.000 0.908 181 R HN 0.230 nan 8.270 nan 0.000 0.411 182 T N 0.950 115.646 114.554 0.237 0.000 2.993 182 T HA 0.311 4.661 4.350 0.000 0.000 0.312 182 T C -1.377 173.468 174.700 0.242 0.000 1.115 182 T CA -1.136 61.151 62.100 0.311 0.000 1.027 182 T CB 2.008 71.023 68.868 0.245 0.000 1.116 182 T HN 0.509 nan 8.240 nan 0.000 0.464 183 D N 2.205 122.778 120.400 0.290 0.000 2.471 183 D HA 0.379 5.019 4.640 0.000 0.000 0.245 183 D C -0.307 176.049 176.300 0.093 0.000 1.116 183 D CA -0.424 53.686 54.000 0.183 0.000 0.853 183 D CB 2.059 42.976 40.800 0.196 0.000 1.123 183 D HN 0.499 nan 8.370 nan 0.000 0.540 184 S N 3.090 118.809 115.700 0.032 0.000 2.562 184 S HA 0.233 4.703 4.470 0.000 0.000 0.281 184 S C -2.025 172.563 174.600 -0.021 0.000 1.333 184 S CA -0.819 57.340 58.200 -0.069 0.000 1.052 184 S CB 0.751 63.946 63.200 -0.008 0.000 0.884 184 S HN 0.367 nan 8.310 nan 0.000 0.506 185 P HA 0.313 nan 4.420 nan 0.000 0.274 185 P C -1.170 176.180 177.300 0.082 0.000 1.231 185 P CA -0.633 62.522 63.100 0.091 0.000 0.790 185 P CB 0.559 32.196 31.700 -0.104 0.000 0.951 186 K N 1.193 121.686 120.400 0.155 0.000 2.274 186 K HA 0.692 5.012 4.320 0.000 0.000 0.262 186 K C -0.349 176.363 176.600 0.186 0.000 0.961 186 K CA -0.513 55.851 56.287 0.129 0.000 0.833 186 K CB 1.529 34.099 32.500 0.117 0.000 1.102 186 K HN 0.477 nan 8.250 nan 0.000 0.436 187 A N 3.106 126.015 122.820 0.148 0.000 2.350 187 A HA 0.732 5.052 4.320 0.000 0.000 0.324 187 A C -1.163 176.563 177.584 0.236 0.000 1.118 187 A CA -0.622 51.525 52.037 0.185 0.000 0.783 187 A CB 0.686 19.724 19.000 0.063 0.000 1.236 187 A HN 0.889 nan 8.150 nan 0.000 0.457 188 H N -0.395 118.783 119.070 0.180 0.000 3.016 188 H HA 0.756 5.312 4.556 -0.000 0.000 0.362 188 H C -2.008 173.502 175.328 0.303 0.000 1.233 188 H CA -0.938 55.215 56.048 0.176 0.000 1.124 188 H CB 0.912 30.741 29.762 0.111 0.000 1.850 188 H HN 0.436 nan 8.280 nan 0.000 0.549 189 V N 1.571 121.608 119.914 0.206 0.000 2.815 189 V HA 0.541 4.661 4.120 0.000 0.000 0.314 189 V C 0.254 176.591 176.094 0.404 0.000 1.064 189 V CA -0.376 62.100 62.300 0.293 0.000 0.952 189 V CB 1.714 33.795 31.823 0.430 0.000 1.020 189 V HN 1.067 nan 8.190 nan 0.000 0.439 190 T N -0.727 114.034 114.554 0.345 0.000 2.900 190 T HA 0.584 4.934 4.350 0.000 0.000 0.295 190 T C -0.951 173.747 174.700 -0.003 0.000 1.044 190 T CA -0.627 61.633 62.100 0.268 0.000 0.995 190 T CB 1.403 70.490 68.868 0.365 0.000 1.072 190 T HN 0.776 nan 8.240 nan 0.000 0.473 191 H N 0.658 119.470 119.070 -0.429 0.000 2.458 191 H HA 0.541 5.097 4.556 0.000 0.000 0.330 191 H C -0.822 174.180 175.328 -0.543 0.000 1.111 191 H CA -0.614 55.028 56.048 -0.677 0.000 1.245 191 H CB 0.749 29.781 29.762 -1.217 0.000 1.456 191 H HN 0.727 nan 8.280 nan 0.000 0.488 192 H N 1.985 121.076 119.070 0.035 0.000 2.600 192 H HA 0.125 4.681 4.556 0.000 0.000 0.357 192 H C 0.804 176.125 175.328 -0.011 0.000 1.106 192 H CA 0.043 56.081 56.048 -0.017 0.000 1.193 192 H CB 2.122 31.838 29.762 -0.076 0.000 1.594 192 H HN 0.698 nan 8.280 nan 0.000 0.526 193 S N 2.360 118.079 115.700 0.032 0.000 2.433 193 S HA -0.357 4.113 4.470 0.000 0.000 0.270 193 S C 0.834 175.438 174.600 0.006 0.000 1.068 193 S CA 2.243 60.438 58.200 -0.008 0.000 1.375 193 S CB -0.218 62.980 63.200 -0.004 0.000 1.255 193 S HN 0.830 nan 8.310 nan 0.000 0.442 194 R N 0.891 121.397 120.500 0.010 0.000 3.079 194 R HA -0.094 4.246 4.340 0.000 0.000 0.254 194 R C -2.963 173.324 176.300 -0.022 0.000 0.900 194 R CA 0.709 56.800 56.100 -0.015 0.000 0.641 194 R CB -2.097 28.183 30.300 -0.034 0.000 1.307 194 R HN 0.345 nan 8.270 nan 0.000 0.477 195 P HA 0.169 nan 4.420 nan 0.000 0.260 195 P C -0.183 177.104 177.300 -0.022 0.000 1.185 195 P CA 0.547 63.635 63.100 -0.020 0.000 0.763 195 P CB 0.902 32.593 31.700 -0.016 0.000 0.776 196 E N 2.058 122.245 120.200 -0.023 0.000 1.610 196 E HA -0.021 4.329 4.350 0.000 0.000 0.208 196 E C -0.867 175.719 176.600 -0.024 0.000 2.349 196 E CA -0.393 55.993 56.400 -0.023 0.000 1.502 196 E CB -0.936 28.748 29.700 -0.026 0.000 0.943 196 E HN 0.173 nan 8.360 nan 0.000 0.798 197 D N 0.695 121.080 120.400 -0.025 0.000 2.336 197 D HA 0.251 4.891 4.640 0.000 0.000 0.228 197 D C -0.508 175.770 176.300 -0.037 0.000 1.120 197 D CA 0.556 54.541 54.000 -0.025 0.000 0.839 197 D CB 0.126 40.914 40.800 -0.020 0.000 0.932 197 D HN 0.063 nan 8.370 nan 0.000 0.509 198 K N -0.575 119.798 120.400 -0.045 0.000 2.439 198 K HA 0.671 4.991 4.320 0.000 0.000 0.260 198 K C -0.913 175.646 176.600 -0.069 0.000 1.032 198 K CA -1.111 55.133 56.287 -0.071 0.000 0.882 198 K CB 3.199 35.648 32.500 -0.085 0.000 1.420 198 K HN -0.139 nan 8.250 nan 0.000 0.455 199 V N -2.445 117.398 119.914 -0.118 0.000 3.087 199 V HA 0.592 4.712 4.120 0.000 0.000 0.306 199 V C -1.141 174.809 176.094 -0.241 0.000 1.187 199 V CA -0.642 61.593 62.300 -0.108 0.000 0.999 199 V CB 1.937 33.770 31.823 0.016 0.000 1.049 199 V HN 0.719 nan 8.190 nan 0.000 0.431 200 T N 4.785 119.222 114.554 -0.196 0.000 2.794 200 T HA 0.719 5.069 4.350 0.000 0.000 0.280 200 T C -0.387 174.115 174.700 -0.329 0.000 0.987 200 T CA -0.248 61.686 62.100 -0.276 0.000 0.993 200 T CB 0.985 69.724 68.868 -0.215 0.000 0.939 200 T HN 0.678 nan 8.240 nan 0.000 0.449 201 L N 3.436 124.371 121.223 -0.480 0.000 2.305 201 L HA 0.595 4.935 4.340 0.000 0.000 0.284 201 L C 0.295 177.028 176.870 -0.228 0.000 1.013 201 L CA -0.821 53.763 54.840 -0.427 0.000 0.819 201 L CB 1.478 43.154 42.059 -0.639 0.000 1.227 201 L HN 0.418 nan 8.230 nan 0.000 0.417 202 R N 2.702 123.210 120.500 0.014 0.000 2.310 202 R HA 0.392 4.732 4.340 0.000 0.000 0.324 202 R C -1.092 175.344 176.300 0.226 0.000 0.955 202 R CA -0.408 55.688 56.100 -0.007 0.000 0.830 202 R CB 1.388 31.503 30.300 -0.308 0.000 1.154 202 R HN 0.707 nan 8.270 nan 0.000 0.458 203 c N 7.354 126.160 118.600 0.344 0.000 2.256 203 c HA 0.464 5.034 4.570 0.000 0.000 0.333 203 c C -0.821 173.331 174.090 0.103 0.000 1.183 203 c CA -0.721 55.746 56.329 0.231 0.000 1.692 203 c CB -1.018 41.534 42.510 0.070 0.000 2.274 203 c HN 0.832 nan 8.230 nan 0.000 0.509 204 W N 4.283 125.563 121.300 -0.033 0.000 2.438 204 W HA 0.594 5.254 4.660 -0.000 0.000 0.324 204 W C 0.082 176.677 176.519 0.127 0.000 1.119 204 W CA -0.485 56.909 57.345 0.082 0.000 1.221 204 W CB 1.043 30.485 29.460 -0.029 0.000 1.253 204 W HN 0.841 nan 8.180 nan 0.000 0.555 205 A N 4.359 127.445 122.820 0.443 0.000 2.357 205 A HA 0.877 5.197 4.320 0.000 0.000 0.295 205 A C -1.354 176.593 177.584 0.606 0.000 1.121 205 A CA -0.633 51.631 52.037 0.377 0.000 0.742 205 A CB 0.387 19.477 19.000 0.150 0.000 1.181 205 A HN 0.659 nan 8.150 nan 0.000 0.454 206 L N 0.901 122.437 121.223 0.523 0.000 2.350 206 L HA 0.873 5.213 4.340 0.000 0.000 0.260 206 L C 0.993 178.060 176.870 0.328 0.000 1.015 206 L CA -0.581 54.518 54.840 0.431 0.000 0.821 206 L CB 1.756 44.014 42.059 0.332 0.000 1.370 206 L HN 1.264 nan 8.230 nan 0.000 0.416 207 G N 1.277 110.158 108.800 0.135 0.000 2.314 207 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 207 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 207 G C -0.519 174.468 174.900 0.145 0.000 1.059 207 G CA 0.649 45.794 45.100 0.075 0.000 0.982 207 G HN 0.662 nan 8.290 nan 0.000 0.505 208 F N -1.742 118.308 119.950 0.166 0.000 2.556 208 F HA 0.912 5.439 4.527 -0.000 0.000 0.327 208 F C -0.434 175.595 175.800 0.382 0.000 1.059 208 F CA -2.912 55.160 58.000 0.119 0.000 0.953 208 F CB 1.516 40.455 39.000 -0.101 0.000 1.227 208 F HN 0.223 nan 8.300 nan 0.000 0.478 209 Y N 1.310 121.870 120.300 0.434 0.000 2.521 209 Y HA 0.522 5.071 4.550 -0.000 0.000 0.332 209 Y C -3.031 173.167 175.900 0.497 0.000 1.121 209 Y CA -2.274 56.101 58.100 0.460 0.000 1.037 209 Y CB 2.363 41.008 38.460 0.309 0.000 1.330 209 Y HN 0.445 nan 8.280 nan 0.000 0.452 210 P HA 0.162 nan 4.420 nan 0.000 0.280 210 P C -0.241 176.932 177.300 -0.212 0.000 1.278 210 P CA 0.902 63.531 63.100 -0.784 0.000 0.787 210 P CB 0.642 31.986 31.700 -0.593 0.000 1.163 211 A N -0.779 121.685 122.820 -0.593 0.000 2.168 211 A HA -0.058 4.262 4.320 0.000 0.000 0.215 211 A C 0.454 177.968 177.584 -0.116 0.000 1.152 211 A CA 0.933 52.579 52.037 -0.650 0.000 0.716 211 A CB -1.044 17.126 19.000 -1.382 0.000 0.794 211 A HN 0.431 nan 8.150 nan 0.000 0.465 212 D N 0.092 120.381 120.400 -0.186 0.000 2.401 212 D HA 0.396 5.036 4.640 0.000 0.000 0.254 212 D C -0.479 175.690 176.300 -0.218 0.000 1.192 212 D CA 0.917 54.803 54.000 -0.189 0.000 0.885 212 D CB 0.972 41.626 40.800 -0.243 0.000 1.147 212 D HN 0.384 nan 8.370 nan 0.000 0.478 213 I N 0.622 121.116 120.570 -0.127 0.000 2.947 213 I HA 0.164 4.334 4.170 0.000 0.000 0.301 213 I C -1.318 174.762 176.117 -0.062 0.000 1.453 213 I CA -0.342 60.873 61.300 -0.142 0.000 0.984 213 I CB 2.453 40.261 38.000 -0.320 0.000 1.333 213 I HN 0.120 nan 8.210 nan 0.000 0.475 214 T N 5.722 120.276 114.554 -0.001 0.000 2.928 214 T HA 0.574 4.924 4.350 0.000 0.000 0.296 214 T C -1.049 173.709 174.700 0.096 0.000 1.000 214 T CA -0.447 61.701 62.100 0.081 0.000 0.989 214 T CB 1.405 70.367 68.868 0.156 0.000 1.005 214 T HN 0.262 nan 8.240 nan 0.000 0.442 215 L N 2.462 123.717 121.223 0.053 0.000 2.362 215 L HA 0.798 5.138 4.340 0.000 0.000 0.275 215 L C 0.025 176.934 176.870 0.065 0.000 0.998 215 L CA -0.697 54.144 54.840 0.002 0.000 0.820 215 L CB 2.144 44.196 42.059 -0.012 0.000 1.270 215 L HN 0.600 nan 8.230 nan 0.000 0.415 216 T N 1.160 115.736 114.554 0.037 0.000 2.933 216 T HA 0.547 4.897 4.350 0.000 0.000 0.305 216 T C -1.768 172.956 174.700 0.040 0.000 1.092 216 T CA -0.292 61.879 62.100 0.119 0.000 1.008 216 T CB 0.992 69.977 68.868 0.196 0.000 1.102 216 T HN 0.390 nan 8.240 nan 0.000 0.469 217 W N 2.358 123.748 121.300 0.150 0.000 2.570 217 W HA 0.681 5.341 4.660 0.000 0.000 0.337 217 W C 0.214 176.837 176.519 0.174 0.000 1.067 217 W CA -0.437 57.020 57.345 0.186 0.000 1.229 217 W CB 1.516 31.081 29.460 0.176 0.000 1.355 217 W HN 0.543 nan 8.180 nan 0.000 0.555 218 Q N 2.105 122.184 119.800 0.465 0.000 2.397 218 Q HA 0.562 4.903 4.340 0.000 0.000 0.275 218 Q C -1.406 174.711 176.000 0.195 0.000 1.090 218 Q CA -1.156 54.804 55.803 0.262 0.000 0.809 218 Q CB 2.914 31.743 28.738 0.152 0.000 1.362 218 Q HN 0.409 nan 8.270 nan 0.000 0.431 219 L N 3.214 124.428 121.223 -0.015 0.000 2.324 219 L HA 0.399 4.739 4.340 0.000 0.000 0.274 219 L C -0.957 175.824 176.870 -0.148 0.000 1.012 219 L CA -0.244 54.416 54.840 -0.300 0.000 0.859 219 L CB 0.621 42.367 42.059 -0.522 0.000 1.224 219 L HN 0.775 nan 8.230 nan 0.000 0.429 220 N N 4.142 122.782 118.700 -0.099 0.000 2.714 220 N HA -0.213 4.527 4.740 0.000 0.000 0.253 220 N C 0.961 176.445 175.510 -0.044 0.000 1.024 220 N CA 1.152 54.152 53.050 -0.082 0.000 0.726 220 N CB -0.882 37.525 38.487 -0.134 0.000 0.908 220 N HN 1.130 nan 8.380 nan 0.000 0.542 221 G N -0.498 108.299 108.800 -0.005 0.000 2.458 221 G HA2 -0.390 3.570 3.960 0.000 0.000 0.237 221 G HA3 -0.390 3.570 3.960 0.000 0.000 0.237 221 G C -0.014 174.875 174.900 -0.018 0.000 1.113 221 G CA 0.871 45.968 45.100 -0.006 0.000 0.655 221 G HN 0.856 nan 8.290 nan 0.000 0.513 222 E N 1.490 121.677 120.200 -0.021 0.000 2.366 222 E HA 0.580 4.930 4.350 0.000 0.000 0.266 222 E C -0.076 176.529 176.600 0.009 0.000 1.051 222 E CA -0.296 56.096 56.400 -0.013 0.000 0.884 222 E CB 1.208 30.898 29.700 -0.016 0.000 1.006 222 E HN 0.499 nan 8.360 nan 0.000 0.417 223 E N 1.624 121.834 120.200 0.017 0.000 2.283 223 E HA 0.270 4.620 4.350 0.000 0.000 0.267 223 E C -1.066 175.583 176.600 0.081 0.000 1.045 223 E CA -0.904 55.526 56.400 0.050 0.000 0.884 223 E CB 0.941 30.656 29.700 0.024 0.000 1.106 223 E HN 0.348 nan 8.360 nan 0.000 0.408 224 L N 3.503 124.807 121.223 0.135 0.000 2.296 224 L HA 0.333 4.673 4.340 0.000 0.000 0.286 224 L C 0.427 177.363 176.870 0.110 0.000 1.023 224 L CA 0.442 55.367 54.840 0.142 0.000 0.812 224 L CB 1.344 43.533 42.059 0.216 0.000 1.223 224 L HN 0.633 nan 8.230 nan 0.000 0.421 225 I N 1.212 121.827 120.570 0.075 0.000 4.227 225 I HA 0.112 4.282 4.170 0.000 0.000 0.334 225 I C 0.268 176.410 176.117 0.043 0.000 1.341 225 I CA 0.074 61.406 61.300 0.053 0.000 1.123 225 I CB 0.173 38.194 38.000 0.034 0.000 1.097 225 I HN 0.703 nan 8.210 nan 0.000 0.399 226 Q N 0.594 120.421 119.800 0.045 0.000 2.306 226 Q HA 0.147 4.487 4.340 0.000 0.000 0.269 226 Q C -0.446 175.568 176.000 0.023 0.000 1.053 226 Q CA -0.209 55.611 55.803 0.029 0.000 0.879 226 Q CB 0.951 29.703 28.738 0.025 0.000 1.344 226 Q HN 0.168 nan 8.270 nan 0.000 0.464 227 D N 0.555 120.960 120.400 0.007 0.000 2.764 227 D HA -0.201 4.439 4.640 0.000 0.000 0.225 227 D C -0.324 175.968 176.300 -0.014 0.000 1.190 227 D CA 0.907 54.902 54.000 -0.009 0.000 0.612 227 D CB -0.802 39.983 40.800 -0.024 0.000 1.024 227 D HN 0.491 nan 8.370 nan 0.000 0.411 228 M N 0.767 120.376 119.600 0.014 0.000 2.144 228 M HA 0.055 4.535 4.480 0.000 0.000 0.356 228 M C 0.377 176.699 176.300 0.036 0.000 1.217 228 M CA -0.149 55.171 55.300 0.034 0.000 1.087 228 M CB 1.106 33.760 32.600 0.089 0.000 1.609 228 M HN -0.192 nan 8.290 nan 0.000 0.467 229 E N 4.475 124.712 120.200 0.063 0.000 2.130 229 E HA 0.428 4.778 4.350 0.000 0.000 0.284 229 E C -1.063 175.566 176.600 0.049 0.000 1.018 229 E CA -0.456 55.998 56.400 0.091 0.000 0.817 229 E CB 1.381 31.205 29.700 0.207 0.000 1.078 229 E HN 0.433 nan 8.360 nan 0.000 0.396 230 L N 1.725 122.860 121.223 -0.148 0.000 2.301 230 L HA 0.492 4.832 4.340 0.000 0.000 0.264 230 L C -0.525 176.000 176.870 -0.576 0.000 1.016 230 L CA -1.173 53.459 54.840 -0.346 0.000 0.821 230 L CB 2.053 44.010 42.059 -0.169 0.000 1.346 230 L HN 0.280 nan 8.230 nan 0.000 0.429 231 V N -1.845 117.625 119.914 -0.740 0.000 2.709 231 V HA 0.583 4.703 4.120 0.000 0.000 0.308 231 V C -0.417 175.470 176.094 -0.345 0.000 1.062 231 V CA -1.019 60.909 62.300 -0.619 0.000 0.901 231 V CB 1.609 32.867 31.823 -0.941 0.000 1.003 231 V HN 0.660 nan 8.190 nan 0.000 0.425 232 E N 1.829 121.909 120.200 -0.200 0.000 2.608 232 E HA 0.016 4.366 4.350 0.000 0.000 0.259 232 E C 0.433 176.995 176.600 -0.062 0.000 0.951 232 E CA 0.420 56.758 56.400 -0.103 0.000 0.945 232 E CB 0.331 29.995 29.700 -0.059 0.000 0.916 232 E HN 0.831 nan 8.360 nan 0.000 0.477 233 T N 4.672 119.220 114.554 -0.010 0.000 2.849 233 T HA 0.005 4.355 4.350 0.000 0.000 0.289 233 T C 0.759 175.539 174.700 0.134 0.000 1.010 233 T CA 0.445 62.596 62.100 0.086 0.000 1.161 233 T CB 0.053 68.973 68.868 0.086 0.000 0.989 233 T HN 0.352 nan 8.240 nan 0.000 0.523 234 R N 3.635 124.249 120.500 0.190 0.000 2.803 234 R HA 0.610 4.950 4.340 0.000 0.000 0.276 234 R C -3.177 173.266 176.300 0.239 0.000 0.978 234 R CA -2.579 53.638 56.100 0.196 0.000 0.939 234 R CB 1.254 31.616 30.300 0.103 0.000 1.179 234 R HN 0.266 nan 8.270 nan 0.000 0.472 235 P HA 0.108 nan 4.420 nan 0.000 0.281 235 P C -0.164 177.011 177.300 -0.209 0.000 1.252 235 P CA -0.222 62.684 63.100 -0.323 0.000 0.778 235 P CB 1.662 33.208 31.700 -0.256 0.000 0.895 236 A N 3.140 125.790 122.820 -0.282 0.000 2.238 236 A HA 0.333 4.653 4.320 0.000 0.000 0.208 236 A C 1.558 179.065 177.584 -0.128 0.000 1.177 236 A CA 0.713 52.667 52.037 -0.138 0.000 0.804 236 A CB -1.304 17.623 19.000 -0.122 0.000 0.823 236 A HN 0.715 nan 8.150 nan 0.000 0.482 237 G N 0.423 109.115 108.800 -0.181 0.000 2.176 237 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 237 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 237 G C -0.101 174.726 174.900 -0.122 0.000 1.024 237 G CA 0.787 45.808 45.100 -0.132 0.000 0.755 237 G HN 1.028 nan 8.290 nan 0.000 0.507 238 D N -2.793 117.513 120.400 -0.156 0.000 2.672 238 D HA 0.434 5.074 4.640 0.000 0.000 0.287 238 D C 1.462 177.675 176.300 -0.146 0.000 1.559 238 D CA 0.865 54.791 54.000 -0.123 0.000 0.796 238 D CB -0.394 40.352 40.800 -0.090 0.000 1.181 238 D HN 1.482 nan 8.370 nan 0.000 0.458 239 G N 0.268 108.946 108.800 -0.203 0.000 2.284 239 G HA2 -0.253 3.707 3.960 0.000 0.000 0.230 239 G HA3 -0.253 3.707 3.960 0.000 0.000 0.230 239 G C 0.545 175.312 174.900 -0.222 0.000 1.021 239 G CA 0.438 45.412 45.100 -0.210 0.000 0.619 239 G HN 0.965 nan 8.290 nan 0.000 0.510 240 T N -1.039 113.377 114.554 -0.231 0.000 2.936 240 T HA 0.801 5.151 4.350 0.000 0.000 0.282 240 T C -0.138 174.278 174.700 -0.473 0.000 1.003 240 T CA -0.660 61.352 62.100 -0.148 0.000 1.005 240 T CB 2.180 71.013 68.868 -0.058 0.000 1.097 240 T HN 0.430 nan 8.240 nan 0.000 0.532 241 F N 0.102 119.821 119.950 -0.386 0.000 2.639 241 F HA 0.665 5.191 4.527 -0.000 0.000 0.339 241 F C 0.177 175.460 175.800 -0.862 0.000 1.071 241 F CA -0.907 56.767 58.000 -0.544 0.000 0.994 241 F CB 2.053 40.736 39.000 -0.527 0.000 1.341 241 F HN 0.837 nan 8.300 nan 0.000 0.498 242 Q N 0.590 120.294 119.800 -0.160 0.000 2.435 242 Q HA 0.691 5.031 4.340 0.000 0.000 0.282 242 Q C -1.827 174.388 176.000 0.357 0.000 1.020 242 Q CA -1.286 54.622 55.803 0.175 0.000 0.820 242 Q CB 3.566 32.454 28.738 0.251 0.000 1.436 242 Q HN 0.645 nan 8.270 nan 0.000 0.395 243 K N 1.167 121.850 120.400 0.471 0.000 2.578 243 K HA 0.491 4.811 4.320 0.000 0.000 0.269 243 K C -1.904 174.794 176.600 0.163 0.000 0.941 243 K CA -0.558 55.854 56.287 0.208 0.000 0.847 243 K CB 1.925 34.560 32.500 0.225 0.000 1.397 243 K HN 0.828 nan 8.250 nan 0.000 0.422 244 W N 1.166 122.395 121.300 -0.119 0.000 2.992 244 W HA 0.858 5.518 4.660 0.000 0.000 0.342 244 W C -1.808 174.609 176.519 -0.170 0.000 1.176 244 W CA -1.139 56.034 57.345 -0.286 0.000 1.118 244 W CB 1.403 30.342 29.460 -0.869 0.000 1.457 244 W HN 0.698 nan 8.180 nan 0.000 0.573 245 A N 1.811 124.921 122.820 0.484 0.000 2.520 245 A HA 0.721 5.041 4.320 0.000 0.000 0.298 245 A C -0.946 176.981 177.584 0.572 0.000 1.051 245 A CA -0.349 51.983 52.037 0.492 0.000 0.690 245 A CB 1.615 20.827 19.000 0.353 0.000 1.281 245 A HN 1.053 nan 8.150 nan 0.000 0.402 246 S N 0.112 116.013 115.700 0.336 0.000 2.588 246 S HA 0.894 5.364 4.470 0.000 0.000 0.275 246 S C -1.057 173.365 174.600 -0.297 0.000 1.130 246 S CA -0.588 57.574 58.200 -0.062 0.000 0.855 246 S CB 1.627 64.730 63.200 -0.163 0.000 1.116 246 S HN 1.579 nan 8.310 nan 0.000 0.472 247 V N 0.926 120.480 119.914 -0.599 0.000 3.012 247 V HA 0.581 4.701 4.120 0.000 0.000 0.307 247 V C -0.413 175.370 176.094 -0.517 0.000 1.166 247 V CA -0.876 61.108 62.300 -0.526 0.000 0.974 247 V CB 1.949 33.373 31.823 -0.665 0.000 1.040 247 V HN 1.213 nan 8.190 nan 0.000 0.428 248 V N 1.870 121.567 119.914 -0.363 0.000 2.322 248 V HA 0.654 4.774 4.120 0.000 0.000 0.258 248 V C 0.135 176.011 176.094 -0.363 0.000 1.074 248 V CA -0.519 61.586 62.300 -0.325 0.000 0.909 248 V CB 0.697 32.401 31.823 -0.200 0.000 1.090 248 V HN 0.883 nan 8.190 nan 0.000 0.486 249 V N 2.939 122.547 119.914 -0.509 0.000 2.644 249 V HA 0.686 4.806 4.120 0.000 0.000 0.295 249 V C -2.342 173.574 176.094 -0.296 0.000 1.053 249 V CA -2.675 59.287 62.300 -0.563 0.000 0.987 249 V CB 1.033 32.214 31.823 -1.070 0.000 1.006 249 V HN 0.636 nan 8.190 nan 0.000 0.472 250 P HA 0.116 nan 4.420 nan 0.000 0.264 250 P C -0.210 177.033 177.300 -0.094 0.000 1.193 250 P CA -0.090 62.957 63.100 -0.089 0.000 0.763 250 P CB 0.285 31.967 31.700 -0.030 0.000 0.810 251 L N 3.695 124.879 121.223 -0.065 0.000 2.529 251 L HA 0.166 4.506 4.340 0.000 0.000 0.287 251 L C 1.539 178.391 176.870 -0.031 0.000 1.241 251 L CA 2.310 57.132 54.840 -0.030 0.000 0.857 251 L CB -0.941 41.114 42.059 -0.007 0.000 1.113 251 L HN 0.795 nan 8.230 nan 0.000 0.504 252 G N 2.991 111.792 108.800 0.001 0.000 2.579 252 G HA2 -0.350 3.610 3.960 0.000 0.000 0.222 252 G HA3 -0.350 3.610 3.960 0.000 0.000 0.222 252 G C 1.046 175.890 174.900 -0.093 0.000 1.201 252 G CA 0.374 45.464 45.100 -0.017 0.000 0.710 252 G HN 0.652 nan 8.290 nan 0.000 0.516 253 K N 1.296 121.595 120.400 -0.168 0.000 2.643 253 K HA 0.158 4.478 4.320 0.000 0.000 0.193 253 K C 1.813 178.395 176.600 -0.030 0.000 1.027 253 K CA 0.756 56.852 56.287 -0.318 0.000 1.033 253 K CB -0.038 32.358 32.500 -0.173 0.000 0.827 253 K HN 0.554 nan 8.250 nan 0.000 0.500 254 E N 1.086 121.310 120.200 0.040 0.000 2.048 254 E HA -0.244 4.106 4.350 0.000 0.000 0.202 254 E C 1.873 178.688 176.600 0.358 0.000 1.021 254 E CA 1.286 57.778 56.400 0.154 0.000 0.825 254 E CB -0.077 29.782 29.700 0.266 0.000 0.756 254 E HN 0.158 nan 8.360 nan 0.000 0.454 255 Q N -0.321 119.695 119.800 0.361 0.000 2.217 255 Q HA -0.187 4.153 4.340 0.000 0.000 0.209 255 Q C 2.071 178.372 176.000 0.503 0.000 0.988 255 Q CA 1.471 57.521 55.803 0.411 0.000 0.878 255 Q CB -0.409 28.546 28.738 0.363 0.000 0.909 255 Q HN 0.625 nan 8.270 nan 0.000 0.424 256 Y N -1.547 118.893 120.300 0.233 0.000 2.569 256 Y HA -0.170 4.380 4.550 -0.000 0.000 0.293 256 Y C 0.178 176.096 175.900 0.031 0.000 1.144 256 Y CA -0.330 57.831 58.100 0.103 0.000 1.321 256 Y CB 0.161 38.636 38.460 0.026 0.000 0.982 256 Y HN 0.039 nan 8.280 nan 0.000 0.558 257 Y N 0.281 120.787 120.300 0.343 0.000 2.377 257 Y HA 0.355 4.905 4.550 -0.000 0.000 0.339 257 Y C 0.327 176.503 175.900 0.460 0.000 1.011 257 Y CA -1.367 56.957 58.100 0.374 0.000 1.093 257 Y CB 1.701 40.342 38.460 0.302 0.000 1.201 257 Y HN -0.239 nan 8.280 nan 0.000 0.455 258 T N -0.678 114.204 114.554 0.547 0.000 2.900 258 T HA 0.511 4.861 4.350 0.000 0.000 0.295 258 T C -0.948 173.753 174.700 0.002 0.000 1.044 258 T CA -0.834 61.423 62.100 0.262 0.000 0.995 258 T CB 1.190 70.146 68.868 0.147 0.000 1.072 258 T HN 0.790 nan 8.240 nan 0.000 0.473 259 c N 2.740 120.997 118.600 -0.572 0.000 2.366 259 c HA 0.811 5.381 4.570 0.000 0.000 0.345 259 c C -0.789 172.943 174.090 -0.597 0.000 1.209 259 c CA -0.110 55.636 56.329 -0.971 0.000 2.050 259 c CB -0.522 41.084 42.510 -1.507 0.000 2.359 259 c HN 1.063 nan 8.230 nan 0.000 0.527 260 H N 1.629 120.414 119.070 -0.475 0.000 2.600 260 H HA 0.667 5.223 4.556 -0.000 0.000 0.357 260 H C -0.843 174.106 175.328 -0.632 0.000 1.106 260 H CA -0.314 55.452 56.048 -0.472 0.000 1.193 260 H CB 1.884 31.443 29.762 -0.338 0.000 1.594 260 H HN 0.503 nan 8.280 nan 0.000 0.526 261 V N 3.979 123.499 119.914 -0.657 0.000 2.525 261 V HA 0.280 4.400 4.120 0.000 0.000 0.299 261 V C -1.261 174.459 176.094 -0.622 0.000 1.034 261 V CA -0.878 61.089 62.300 -0.555 0.000 0.863 261 V CB 0.700 32.340 31.823 -0.305 0.000 0.999 261 V HN 0.655 nan 8.190 nan 0.000 0.423 262 Y N 3.725 124.007 120.300 -0.030 0.000 2.328 262 Y HA 0.727 5.277 4.550 -0.000 0.000 0.336 262 Y C 0.076 175.971 175.900 -0.007 0.000 0.960 262 Y CA -0.586 57.505 58.100 -0.015 0.000 1.134 262 Y CB 1.282 39.725 38.460 -0.028 0.000 1.166 262 Y HN 0.680 nan 8.280 nan 0.000 0.464 263 H N 3.733 122.812 119.070 0.015 0.000 3.042 263 H HA 0.112 4.668 4.556 0.000 0.000 0.345 263 H C 0.369 175.701 175.328 0.006 0.000 1.052 263 H CA -0.737 55.289 56.048 -0.036 0.000 1.311 263 H CB 1.966 31.650 29.762 -0.129 0.000 1.810 263 H HN 0.932 nan 8.280 nan 0.000 0.505 264 Q N 2.429 122.189 119.800 -0.066 0.000 2.325 264 Q HA -0.125 4.215 4.340 0.000 0.000 0.211 264 Q C 1.247 177.361 176.000 0.190 0.000 0.988 264 Q CA 1.900 57.726 55.803 0.038 0.000 0.887 264 Q CB -0.126 28.571 28.738 -0.067 0.000 0.915 264 Q HN 0.698 nan 8.270 nan 0.000 0.440 265 G N 1.583 110.660 108.800 0.461 0.000 2.408 265 G HA2 0.031 3.991 3.960 0.000 0.000 0.215 265 G HA3 0.031 3.991 3.960 0.000 0.000 0.215 265 G C 0.705 175.698 174.900 0.155 0.000 1.156 265 G CA -0.080 45.191 45.100 0.285 0.000 0.793 265 G HN 0.182 nan 8.290 nan 0.000 0.535 266 L N 1.577 122.887 121.223 0.146 0.000 2.461 266 L HA 0.142 4.482 4.340 0.000 0.000 0.272 266 L C -0.617 176.294 176.870 0.069 0.000 1.197 266 L CA -1.211 53.673 54.840 0.074 0.000 0.836 266 L CB 0.960 43.049 42.059 0.051 0.000 1.105 266 L HN 0.084 nan 8.230 nan 0.000 0.477 267 P HA -0.063 nan 4.420 nan 0.000 0.229 267 P C -0.428 176.897 177.300 0.042 0.000 1.160 267 P CA 0.823 63.948 63.100 0.042 0.000 0.777 267 P CB 0.336 32.055 31.700 0.032 0.000 0.814 268 E N -1.429 118.796 120.200 0.042 0.000 2.472 268 E HA 0.324 4.674 4.350 0.000 0.000 0.290 268 E C -3.292 173.329 176.600 0.034 0.000 1.059 268 E CA -2.029 54.399 56.400 0.047 0.000 0.861 268 E CB -0.162 29.559 29.700 0.036 0.000 1.213 268 E HN -0.278 nan 8.360 nan 0.000 0.425 269 P HA 0.014 nan 4.420 nan 0.000 0.254 269 P C -0.388 176.859 177.300 -0.088 0.000 1.186 269 P CA 0.021 63.121 63.100 -0.001 0.000 0.868 269 P CB -0.168 31.639 31.700 0.178 0.000 0.856 270 L N 1.862 122.997 121.223 -0.146 0.000 2.464 270 L HA 0.561 4.901 4.340 0.000 0.000 0.264 270 L C 0.223 176.922 176.870 -0.286 0.000 1.199 270 L CA 0.617 55.361 54.840 -0.160 0.000 0.818 270 L CB -0.125 41.860 42.059 -0.123 0.000 1.102 270 L HN 0.095 nan 8.230 nan 0.000 0.473 271 T N 3.282 117.665 114.554 -0.286 0.000 2.841 271 T HA 0.623 4.973 4.350 0.000 0.000 0.285 271 T C -0.601 173.924 174.700 -0.291 0.000 0.991 271 T CA -0.445 61.380 62.100 -0.458 0.000 0.966 271 T CB 1.248 69.825 68.868 -0.485 0.000 0.962 271 T HN 0.400 nan 8.240 nan 0.000 0.438 272 L N 3.553 124.585 121.223 -0.317 0.000 2.322 272 L HA 0.660 5.000 4.340 0.000 0.000 0.269 272 L C 1.300 178.117 176.870 -0.088 0.000 1.012 272 L CA -0.511 54.231 54.840 -0.164 0.000 0.815 272 L CB 2.012 43.981 42.059 -0.150 0.000 1.295 272 L HN 0.799 nan 8.230 nan 0.000 0.438 273 R N 1.785 122.322 120.500 0.062 0.000 2.646 273 R HA 0.084 4.424 4.340 0.000 0.000 0.226 273 R C -0.437 176.110 176.300 0.411 0.000 0.928 273 R CA -0.130 56.088 56.100 0.197 0.000 1.010 273 R CB 1.115 31.488 30.300 0.122 0.000 1.516 273 R HN 0.708 nan 8.270 nan 0.000 0.621 274 W N 2.521 123.895 121.300 0.124 0.000 3.079 274 W HA -0.163 4.497 4.660 -0.000 0.000 0.461 274 W C -2.207 174.382 176.519 0.116 0.000 1.853 274 W CA -0.072 57.358 57.345 0.141 0.000 0.459 274 W CB -1.047 28.512 29.460 0.165 0.000 2.859 274 W HN 0.386 nan 8.180 nan 0.000 0.416 275 E N 7.007 126.879 120.200 -0.548 0.000 2.155 275 E HA 0.544 4.894 4.350 0.000 0.000 0.264 275 E C -1.554 174.454 176.600 -0.986 0.000 0.886 275 E CA -1.630 54.357 56.400 -0.687 0.000 0.752 275 E CB 1.074 30.603 29.700 -0.284 0.000 1.133 275 E HN 0.167 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.660 63.100 -0.733 0.000 0.800 276 P CB 0.000 31.500 31.700 -0.334 0.000 0.726