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 2oc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENGYTYEDY KNTAEWLLSH TKHRPQVAII CGSGLGGLTD KLTQAQIFDY DATA SEQUENCE SEIPNFPRXX XXXXAGRLVF GFLNGRACVM MQGRFHMYEG YPLWKVTFPV DATA SEQUENCE RVFHLLGVDT LVVTNAAGGL NPKFEVGDIM LIRDHINLPG FSGQNPLRGP DATA SEQUENCE NDERFGDRFP AMSDAYDRTM RQRALSTWKQ MGEQRELQEG TYVMVAGPSF DATA SEQUENCE ETVAECRVLQ KLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDYE DATA SEQUENCE SLEKANGEEV LAAGKQAAQK LEQFVSILMA SIPL 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.639 32.600 0.064 0.000 1.302 2 E N 1.005 121.142 120.200 -0.104 0.000 2.321 2 E HA 0.364 4.715 4.350 0.001 0.000 0.281 2 E C -1.483 174.766 176.600 -0.585 0.000 0.910 2 E CA -0.602 55.653 56.400 -0.242 0.000 0.770 2 E CB 1.797 31.374 29.700 -0.205 0.000 1.225 2 E HN 1.013 nan 8.360 nan 0.000 0.417 3 N N 2.062 120.296 118.700 -0.777 0.000 2.223 3 N HA -0.110 4.631 4.740 0.001 0.000 0.271 3 N C 1.183 175.857 175.510 -1.393 0.000 1.315 3 N CA 0.834 53.036 53.050 -1.412 0.000 0.835 3 N CB 0.493 38.650 38.487 -0.550 0.000 1.066 3 N HN 0.663 nan 8.380 nan 0.000 0.486 4 G N 2.890 110.229 108.800 -2.437 0.000 2.470 4 G HA2 -0.197 3.763 3.960 0.001 0.000 0.220 4 G HA3 -0.197 3.763 3.960 0.001 0.000 0.220 4 G C -0.180 174.237 174.900 -0.805 0.000 1.121 4 G CA 0.790 45.084 45.100 -1.343 0.000 0.766 4 G HN 0.566 nan 8.290 nan 0.000 0.553 5 Y N 0.741 120.746 120.300 -0.492 0.000 2.352 5 Y HA 0.488 5.038 4.550 0.001 0.000 0.326 5 Y C 0.931 176.675 175.900 -0.261 0.000 1.166 5 Y CA -1.083 56.797 58.100 -0.365 0.000 1.182 5 Y CB 1.405 39.569 38.460 -0.494 0.000 1.216 5 Y HN -0.006 nan 8.280 nan 0.000 0.474 6 T N -1.827 112.713 114.554 -0.023 0.000 2.952 6 T HA 0.161 4.512 4.350 0.001 0.000 0.286 6 T C 0.734 175.549 174.700 0.191 0.000 1.024 6 T CA -0.619 61.531 62.100 0.083 0.000 1.029 6 T CB 0.712 69.622 68.868 0.069 0.000 1.094 6 T HN 0.669 nan 8.240 nan 0.000 0.515 7 Y N 1.251 121.700 120.300 0.248 0.000 2.139 7 Y HA -0.230 4.321 4.550 0.001 0.000 0.282 7 Y C 2.418 178.484 175.900 0.276 0.000 1.179 7 Y CA 2.238 60.558 58.100 0.367 0.000 1.161 7 Y CB -0.267 38.277 38.460 0.141 0.000 0.970 7 Y HN 0.746 nan 8.280 nan 0.000 0.511 8 E N -0.195 120.162 120.200 0.263 0.000 2.153 8 E HA -0.203 4.148 4.350 0.001 0.000 0.194 8 E C 1.721 178.358 176.600 0.062 0.000 0.988 8 E CA 1.332 57.823 56.400 0.153 0.000 0.811 8 E CB -0.289 29.495 29.700 0.140 0.000 0.746 8 E HN 0.677 nan 8.360 nan 0.000 0.466 9 D N 0.276 120.681 120.400 0.009 0.000 2.144 9 D HA -0.145 4.496 4.640 0.001 0.000 0.199 9 D C 1.887 178.192 176.300 0.007 0.000 0.984 9 D CA 0.960 54.952 54.000 -0.014 0.000 0.834 9 D CB -0.271 40.517 40.800 -0.019 0.000 0.955 9 D HN 0.227 nan 8.370 nan 0.000 0.465 10 Y N 1.420 121.757 120.300 0.061 0.000 2.036 10 Y HA -0.192 4.358 4.550 0.001 0.000 0.273 10 Y C 2.514 178.355 175.900 -0.097 0.000 1.135 10 Y CA 0.977 59.029 58.100 -0.080 0.000 1.106 10 Y CB -0.789 37.592 38.460 -0.131 0.000 0.976 10 Y HN -0.197 nan 8.280 nan 0.000 0.483 11 K N 0.513 120.922 120.400 0.015 0.000 2.163 11 K HA -0.221 4.100 4.320 0.001 0.000 0.210 11 K C 1.432 178.075 176.600 0.072 0.000 1.048 11 K CA 1.964 58.246 56.287 -0.010 0.000 0.928 11 K CB -0.423 32.055 32.500 -0.037 0.000 0.716 11 K HN 0.302 nan 8.250 nan 0.000 0.459 12 N N -1.285 117.469 118.700 0.089 0.000 2.368 12 N HA -0.029 4.712 4.740 0.001 0.000 0.176 12 N C 1.445 177.049 175.510 0.157 0.000 1.021 12 N CA 1.227 54.347 53.050 0.118 0.000 0.888 12 N CB -0.275 38.270 38.487 0.096 0.000 0.995 12 N HN 0.170 nan 8.380 nan 0.000 0.437 13 T N 1.091 115.734 114.554 0.148 0.000 2.746 13 T HA -0.069 4.282 4.350 0.001 0.000 0.267 13 T C 1.953 176.779 174.700 0.211 0.000 1.039 13 T CA 1.428 63.638 62.100 0.183 0.000 1.142 13 T CB -0.247 68.773 68.868 0.253 0.000 0.866 13 T HN 0.308 nan 8.240 nan 0.000 0.444 14 A N 1.451 124.360 122.820 0.148 0.000 1.845 14 A HA -0.124 4.197 4.320 0.001 0.000 0.215 14 A C 2.175 179.848 177.584 0.149 0.000 1.195 14 A CA 1.888 54.006 52.037 0.135 0.000 0.616 14 A CB -0.815 18.233 19.000 0.080 0.000 0.832 14 A HN 0.500 nan 8.150 nan 0.000 0.443 15 E N -1.480 118.803 120.200 0.138 0.000 2.086 15 E HA -0.291 4.060 4.350 0.001 0.000 0.200 15 E C 1.656 178.355 176.600 0.165 0.000 1.012 15 E CA 1.819 58.296 56.400 0.129 0.000 0.812 15 E CB -0.315 29.458 29.700 0.122 0.000 0.743 15 E HN 0.775 nan 8.360 nan 0.000 0.453 16 W N 0.639 121.948 121.300 0.016 0.000 2.331 16 W HA -0.201 4.459 4.660 0.001 0.000 0.291 16 W C 1.573 178.057 176.519 -0.057 0.000 1.214 16 W CA 1.430 58.764 57.345 -0.018 0.000 1.228 16 W CB -0.061 29.349 29.460 -0.083 0.000 1.135 16 W HN 0.070 nan 8.180 nan 0.000 0.537 17 L N -0.821 120.519 121.223 0.195 0.000 2.127 17 L HA -0.130 4.211 4.340 0.001 0.000 0.203 17 L C 2.434 179.218 176.870 -0.144 0.000 1.080 17 L CA 0.590 55.408 54.840 -0.037 0.000 0.768 17 L CB -0.911 41.195 42.059 0.079 0.000 0.924 17 L HN -0.089 nan 8.230 nan 0.000 0.444 18 L N -0.576 120.626 121.223 -0.034 0.000 2.189 18 L HA -0.218 4.122 4.340 0.001 0.000 0.214 18 L C 1.833 178.658 176.870 -0.077 0.000 1.097 18 L CA 1.087 55.902 54.840 -0.041 0.000 0.764 18 L CB -0.380 41.685 42.059 0.009 0.000 0.900 18 L HN 0.256 nan 8.230 nan 0.000 0.436 19 S N -2.881 112.764 115.700 -0.091 0.000 2.557 19 S HA 0.056 4.526 4.470 0.001 0.000 0.223 19 S C 0.767 175.257 174.600 -0.183 0.000 0.969 19 S CA -0.176 57.959 58.200 -0.108 0.000 0.927 19 S CB 0.125 63.285 63.200 -0.067 0.000 0.806 19 S HN 0.420 nan 8.310 nan 0.000 0.489 20 H N 0.296 119.165 119.070 -0.335 0.000 3.233 20 H HA 0.369 4.925 4.556 0.001 0.000 0.263 20 H C -0.091 175.200 175.328 -0.063 0.000 1.168 20 H CA 0.206 56.069 56.048 -0.307 0.000 1.159 20 H CB 1.145 30.512 29.762 -0.659 0.000 1.593 20 H HN 0.183 nan 8.280 nan 0.000 0.580 21 T N -0.320 114.205 114.554 -0.049 0.000 3.041 21 T HA 0.192 4.542 4.350 0.001 0.000 0.321 21 T C 0.105 174.712 174.700 -0.155 0.000 1.184 21 T CA -0.736 61.314 62.100 -0.083 0.000 1.050 21 T CB 1.033 69.784 68.868 -0.193 0.000 1.159 21 T HN 0.309 nan 8.240 nan 0.000 0.469 22 K N 1.749 122.036 120.400 -0.189 0.000 2.365 22 K HA 0.113 4.434 4.320 0.001 0.000 0.197 22 K C 0.289 176.792 176.600 -0.162 0.000 1.042 22 K CA 0.169 56.350 56.287 -0.177 0.000 0.987 22 K CB -0.160 32.238 32.500 -0.170 0.000 0.779 22 K HN 0.614 nan 8.250 nan 0.000 0.484 23 H N 1.269 120.283 119.070 -0.093 0.000 2.948 23 H HA 0.114 4.670 4.556 0.001 0.000 0.351 23 H C -0.188 175.126 175.328 -0.024 0.000 1.079 23 H CA 0.019 56.026 56.048 -0.068 0.000 1.407 23 H CB 0.484 30.202 29.762 -0.074 0.000 1.373 23 H HN -0.172 nan 8.280 nan 0.000 0.605 24 R N 3.187 123.788 120.500 0.168 0.000 2.513 24 R HA 0.267 4.608 4.340 0.001 0.000 0.283 24 R C -2.642 173.731 176.300 0.122 0.000 1.535 24 R CA -2.401 53.776 56.100 0.129 0.000 1.315 24 R CB 0.352 30.707 30.300 0.090 0.000 1.163 24 R HN 0.531 nan 8.270 nan 0.000 0.573 25 P HA 0.202 nan 4.420 nan 0.000 0.276 25 P C -0.297 177.006 177.300 0.004 0.000 1.244 25 P CA -0.339 62.779 63.100 0.030 0.000 0.801 25 P CB 1.608 33.272 31.700 -0.060 0.000 1.006 26 Q N 0.677 120.467 119.800 -0.017 0.000 2.471 26 Q HA 0.145 4.485 4.340 0.001 0.000 0.241 26 Q C -0.433 175.547 176.000 -0.032 0.000 0.886 26 Q CA 0.463 56.266 55.803 -0.000 0.000 0.953 26 Q CB 0.738 29.497 28.738 0.036 0.000 1.108 26 Q HN 0.256 nan 8.270 nan 0.000 0.575 27 V N 2.062 121.933 119.914 -0.072 0.000 2.384 27 V HA 0.604 4.724 4.120 0.001 0.000 0.287 27 V C -0.362 175.597 176.094 -0.225 0.000 1.020 27 V CA -0.566 61.675 62.300 -0.098 0.000 0.850 27 V CB 1.164 32.954 31.823 -0.055 0.000 0.987 27 V HN 0.312 nan 8.190 nan 0.000 0.436 28 A N 6.616 129.274 122.820 -0.270 0.000 2.301 28 A HA 0.866 5.186 4.320 0.001 0.000 0.312 28 A C -0.550 176.857 177.584 -0.295 0.000 1.182 28 A CA -0.432 51.329 52.037 -0.460 0.000 0.826 28 A CB 0.417 19.066 19.000 -0.585 0.000 1.134 28 A HN 0.779 nan 8.150 nan 0.000 0.501 29 I N 2.549 122.946 120.570 -0.288 0.000 2.436 29 I HA 0.367 4.537 4.170 0.001 0.000 0.289 29 I C -0.816 175.232 176.117 -0.115 0.000 1.010 29 I CA -0.215 60.975 61.300 -0.182 0.000 1.098 29 I CB 1.849 39.758 38.000 -0.153 0.000 1.266 29 I HN 0.482 nan 8.210 nan 0.000 0.434 30 I N 5.812 126.337 120.570 -0.075 0.000 2.405 30 I HA 0.301 4.472 4.170 0.001 0.000 0.280 30 I C -0.031 176.065 176.117 -0.035 0.000 1.027 30 I CA -0.367 60.915 61.300 -0.030 0.000 1.161 30 I CB 0.853 38.844 38.000 -0.015 0.000 1.300 30 I HN 0.656 nan 8.210 nan 0.000 0.463 31 C N 3.137 122.426 119.300 -0.019 0.000 2.478 31 C HA 0.686 5.147 4.460 0.001 0.000 0.379 31 C C 1.773 176.773 174.990 0.017 0.000 1.470 31 C CA -0.401 58.616 59.018 -0.001 0.000 2.066 31 C CB 0.319 28.060 27.740 0.001 0.000 2.001 31 C HN 0.858 nan 8.230 nan 0.000 0.550 32 G N 0.488 109.313 108.800 0.042 0.000 2.751 32 G HA2 0.316 4.276 3.960 0.001 0.000 0.187 32 G HA3 0.316 4.276 3.960 0.001 0.000 0.187 32 G C 1.109 176.060 174.900 0.086 0.000 1.733 32 G CA 1.421 46.566 45.100 0.074 0.000 0.898 32 G HN 0.986 nan 8.290 nan 0.000 0.408 33 S N -1.950 113.802 115.700 0.086 0.000 3.889 33 S HA 0.297 4.768 4.470 0.001 0.000 0.185 33 S C 2.405 177.037 174.600 0.052 0.000 0.937 33 S CA 1.310 59.550 58.200 0.066 0.000 0.985 33 S CB -0.490 62.755 63.200 0.075 0.000 1.299 33 S HN 0.980 nan 8.310 nan 0.000 0.673 34 G N 3.411 112.244 108.800 0.056 0.000 2.745 34 G HA2 -0.268 3.692 3.960 0.001 0.000 0.225 34 G HA3 -0.268 3.692 3.960 0.001 0.000 0.225 34 G C 1.265 176.190 174.900 0.042 0.000 1.108 34 G CA 1.646 46.774 45.100 0.047 0.000 0.749 34 G HN 0.957 nan 8.290 nan 0.000 0.625 35 L N -1.556 119.695 121.223 0.047 0.000 2.718 35 L HA 0.595 4.936 4.340 0.001 0.000 0.242 35 L C 0.895 177.785 176.870 0.033 0.000 1.203 35 L CA 0.188 55.054 54.840 0.043 0.000 1.011 35 L CB -0.220 41.871 42.059 0.053 0.000 1.250 35 L HN 0.081 nan 8.230 nan 0.000 0.437 36 G N -0.618 108.198 108.800 0.027 0.000 3.829 36 G HA2 0.375 4.336 3.960 0.001 0.000 0.289 36 G HA3 0.375 4.336 3.960 0.001 0.000 0.289 36 G C 0.577 175.485 174.900 0.013 0.000 1.274 36 G CA -0.004 45.106 45.100 0.016 0.000 0.698 36 G HN 0.195 nan 8.290 nan 0.000 0.488 37 G N 0.520 109.328 108.800 0.015 0.000 2.744 37 G HA2 -0.045 3.915 3.960 0.001 0.000 0.211 37 G HA3 -0.045 3.915 3.960 0.001 0.000 0.211 37 G C 1.495 176.400 174.900 0.007 0.000 1.143 37 G CA 0.145 45.252 45.100 0.011 0.000 0.788 37 G HN 0.571 nan 8.290 nan 0.000 0.534 38 L N 0.498 121.724 121.223 0.006 0.000 2.683 38 L HA -0.154 4.187 4.340 0.001 0.000 0.236 38 L C 2.690 179.557 176.870 -0.006 0.000 1.179 38 L CA 1.013 55.854 54.840 0.002 0.000 0.822 38 L CB -0.097 41.960 42.059 -0.003 0.000 0.952 38 L HN 0.201 nan 8.230 nan 0.000 0.455 39 T N -1.013 113.537 114.554 -0.007 0.000 2.942 39 T HA -0.116 4.234 4.350 0.001 0.000 0.265 39 T C 1.321 176.020 174.700 -0.002 0.000 1.062 39 T CA 1.234 63.328 62.100 -0.011 0.000 1.139 39 T CB -0.045 68.815 68.868 -0.013 0.000 0.883 39 T HN 0.473 nan 8.240 nan 0.000 0.468 40 D N 1.319 121.722 120.400 0.004 0.000 2.117 40 D HA -0.051 4.589 4.640 0.001 0.000 0.198 40 D C 2.049 178.359 176.300 0.016 0.000 0.982 40 D CA 0.947 54.953 54.000 0.011 0.000 0.828 40 D CB -0.207 40.599 40.800 0.011 0.000 0.967 40 D HN 0.231 nan 8.370 nan 0.000 0.464 41 K N 0.352 120.762 120.400 0.016 0.000 2.228 41 K HA -0.045 4.275 4.320 0.001 0.000 0.205 41 K C 0.975 177.595 176.600 0.032 0.000 1.045 41 K CA 0.248 56.548 56.287 0.023 0.000 0.931 41 K CB -0.210 32.303 32.500 0.020 0.000 0.727 41 K HN 0.166 nan 8.250 nan 0.000 0.458 42 L N 0.726 121.963 121.223 0.023 0.000 2.473 42 L HA 0.060 4.401 4.340 0.001 0.000 0.268 42 L C 0.664 177.572 176.870 0.063 0.000 1.215 42 L CA 0.091 54.950 54.840 0.032 0.000 0.823 42 L CB 0.654 42.706 42.059 -0.011 0.000 1.099 42 L HN 0.265 nan 8.230 nan 0.000 0.483 43 T N -1.709 112.916 114.554 0.118 0.000 2.896 43 T HA 0.329 4.680 4.350 0.001 0.000 0.297 43 T C -0.395 174.441 174.700 0.226 0.000 1.108 43 T CA -0.719 61.469 62.100 0.147 0.000 1.004 43 T CB 1.851 70.805 68.868 0.143 0.000 1.159 43 T HN 0.649 nan 8.240 nan 0.000 0.499 44 Q N -0.530 119.397 119.800 0.211 0.000 2.475 44 Q HA -0.173 4.168 4.340 0.001 0.000 0.280 44 Q C 0.264 176.371 176.000 0.179 0.000 1.234 44 Q CA 0.483 56.446 55.803 0.267 0.000 0.873 44 Q CB -2.029 27.014 28.738 0.508 0.000 1.256 44 Q HN 1.189 nan 8.270 nan 0.000 0.475 45 A N 1.252 124.121 122.820 0.082 0.000 2.522 45 A HA 0.216 4.536 4.320 0.001 0.000 0.256 45 A C 0.204 177.823 177.584 0.059 0.000 1.086 45 A CA 0.465 52.516 52.037 0.024 0.000 0.763 45 A CB 0.400 19.411 19.000 0.018 0.000 1.024 45 A HN 0.364 nan 8.150 nan 0.000 0.502 46 Q N 2.500 122.344 119.800 0.074 0.000 2.333 46 Q HA 0.629 4.969 4.340 0.001 0.000 0.267 46 Q C -1.352 174.714 176.000 0.110 0.000 1.012 46 Q CA -0.484 55.366 55.803 0.079 0.000 0.824 46 Q CB 1.201 30.035 28.738 0.161 0.000 1.290 46 Q HN 0.751 nan 8.270 nan 0.000 0.449 47 I N 4.191 124.747 120.570 -0.024 0.000 2.377 47 I HA 0.395 4.566 4.170 0.001 0.000 0.293 47 I C -0.906 175.154 176.117 -0.095 0.000 0.987 47 I CA -0.683 60.639 61.300 0.038 0.000 1.185 47 I CB 1.034 39.025 38.000 -0.015 0.000 1.341 47 I HN 0.555 nan 8.210 nan 0.000 0.455 48 F N 3.183 123.215 119.950 0.135 0.000 2.482 48 F HA 0.334 4.862 4.527 0.001 0.000 0.331 48 F C 0.441 176.251 175.800 0.016 0.000 1.115 48 F CA -1.093 56.981 58.000 0.125 0.000 0.955 48 F CB 1.279 40.412 39.000 0.222 0.000 1.136 48 F HN 0.386 nan 8.300 nan 0.000 0.452 49 D N 1.989 122.488 120.400 0.166 0.000 2.443 49 D HA -0.074 4.566 4.640 0.001 0.000 0.239 49 D C 0.745 177.092 176.300 0.078 0.000 1.136 49 D CA 0.338 54.353 54.000 0.026 0.000 0.879 49 D CB 0.840 41.667 40.800 0.044 0.000 1.195 49 D HN 0.485 nan 8.370 nan 0.000 0.443 50 Y N 1.250 121.575 120.300 0.043 0.000 2.165 50 Y HA -0.258 4.292 4.550 0.001 0.000 0.286 50 Y C 2.769 178.695 175.900 0.044 0.000 1.155 50 Y CA 1.072 59.176 58.100 0.007 0.000 1.164 50 Y CB -1.231 37.410 38.460 0.302 0.000 0.978 50 Y HN 0.415 nan 8.280 nan 0.000 0.513 51 S N 0.375 116.208 115.700 0.221 0.000 2.407 51 S HA -0.276 4.194 4.470 0.001 0.000 0.235 51 S C 1.414 176.047 174.600 0.055 0.000 1.036 51 S CA 1.739 60.017 58.200 0.130 0.000 1.013 51 S CB -0.730 62.534 63.200 0.107 0.000 0.820 51 S HN 0.694 nan 8.310 nan 0.000 0.476 52 E N 0.939 121.170 120.200 0.051 0.000 2.502 52 E HA 0.227 4.577 4.350 0.001 0.000 0.194 52 E C 0.085 176.477 176.600 -0.347 0.000 1.062 52 E CA 0.156 56.546 56.400 -0.016 0.000 0.867 52 E CB -0.190 29.624 29.700 0.189 0.000 0.888 52 E HN 0.607 nan 8.360 nan 0.000 0.510 53 I N 3.122 123.517 120.570 -0.293 0.000 2.287 53 I HA 0.160 4.331 4.170 0.001 0.000 0.290 53 I C -2.264 173.650 176.117 -0.338 0.000 1.069 53 I CA -2.568 58.433 61.300 -0.498 0.000 1.237 53 I CB 0.323 38.126 38.000 -0.328 0.000 1.418 53 I HN -0.332 nan 8.210 nan 0.000 0.481 54 P HA -0.157 nan 4.420 nan 0.000 0.231 54 P C 0.001 177.251 177.300 -0.082 0.000 1.048 54 P CA 1.169 64.069 63.100 -0.335 0.000 0.925 54 P CB -0.151 31.295 31.700 -0.423 0.000 0.852 55 N N -1.218 117.433 118.700 -0.082 0.000 2.947 55 N HA -0.184 4.556 4.740 0.001 0.000 0.185 55 N C -0.179 175.125 175.510 -0.343 0.000 1.026 55 N CA -0.258 52.685 53.050 -0.179 0.000 1.028 55 N CB -1.522 36.837 38.487 -0.213 0.000 0.985 55 N HN 0.252 nan 8.380 nan 0.000 0.559 56 F N 3.640 123.454 119.950 -0.226 0.000 2.571 56 F HA 0.148 4.675 4.527 0.001 0.000 0.384 56 F C -1.600 174.020 175.800 -0.300 0.000 1.058 56 F CA -1.100 56.797 58.000 -0.173 0.000 1.200 56 F CB 0.208 39.218 39.000 0.018 0.000 1.077 56 F HN -0.104 nan 8.300 nan 0.000 0.558 57 P HA -0.012 nan 4.420 nan 0.000 0.257 57 P C -0.643 176.443 177.300 -0.357 0.000 1.144 57 P CA 0.839 63.508 63.100 -0.718 0.000 0.761 57 P CB 0.387 31.091 31.700 -1.659 0.000 0.734 66 G N 2.167 110.874 108.800 -0.156 0.000 2.666 66 G HA2 0.681 4.642 3.960 0.001 0.000 0.303 66 G HA3 0.681 4.642 3.960 0.001 0.000 0.303 66 G C -0.570 173.526 174.900 -1.340 0.000 1.412 66 G CA -0.703 44.032 45.100 -0.609 0.000 0.979 66 G HN 1.020 nan 8.290 nan 0.000 0.507 67 R N 2.068 121.873 120.500 -1.158 0.000 2.628 67 R HA 0.575 4.916 4.340 0.001 0.000 0.288 67 R C -1.647 174.492 176.300 -0.269 0.000 0.980 67 R CA -1.062 54.661 56.100 -0.629 0.000 0.891 67 R CB 2.044 32.206 30.300 -0.230 0.000 1.188 67 R HN 0.309 nan 8.270 nan 0.000 0.450 68 L N 3.151 124.391 121.223 0.029 0.000 2.325 68 L HA 0.214 4.555 4.340 0.001 0.000 0.284 68 L C -0.705 176.270 176.870 0.175 0.000 1.089 68 L CA -0.286 54.658 54.840 0.173 0.000 0.836 68 L CB 1.547 43.739 42.059 0.221 0.000 1.184 68 L HN 0.489 nan 8.230 nan 0.000 0.444 69 V N 5.816 125.749 119.914 0.031 0.000 2.333 69 V HA 0.350 4.470 4.120 0.001 0.000 0.274 69 V C 0.049 176.112 176.094 -0.053 0.000 1.028 69 V CA -0.675 61.656 62.300 0.052 0.000 0.851 69 V CB 0.425 32.239 31.823 -0.014 0.000 1.000 69 V HN 0.361 nan 8.190 nan 0.000 0.456 70 F N 2.970 122.882 119.950 -0.064 0.000 2.371 70 F HA 0.863 5.391 4.527 0.001 0.000 0.329 70 F C 1.057 176.521 175.800 -0.560 0.000 1.107 70 F CA 0.649 58.485 58.000 -0.274 0.000 1.137 70 F CB 1.733 40.601 39.000 -0.219 0.000 1.214 70 F HN 0.744 nan 8.300 nan 0.000 0.536 71 G N 0.874 109.323 108.800 -0.585 0.000 2.399 71 G HA2 0.331 4.291 3.960 0.001 0.000 0.256 71 G HA3 0.331 4.291 3.960 0.001 0.000 0.256 71 G C -2.142 172.349 174.900 -0.682 0.000 1.236 71 G CA -0.944 43.748 45.100 -0.680 0.000 0.914 71 G HN 0.312 nan 8.290 nan 0.000 0.482 72 F N 0.260 120.184 119.950 -0.043 0.000 2.500 72 F HA 0.566 5.093 4.527 0.001 0.000 0.349 72 F C -0.284 175.511 175.800 -0.009 0.000 1.127 72 F CA -0.634 57.365 58.000 -0.002 0.000 0.998 72 F CB 2.110 41.132 39.000 0.037 0.000 1.237 72 F HN 0.297 nan 8.300 nan 0.000 0.439 73 L N 5.004 126.309 121.223 0.136 0.000 2.261 73 L HA 0.377 4.718 4.340 0.001 0.000 0.289 73 L C 0.534 177.463 176.870 0.098 0.000 1.059 73 L CA -0.307 54.585 54.840 0.086 0.000 0.816 73 L CB 0.079 42.156 42.059 0.030 0.000 1.191 73 L HN 0.666 nan 8.230 nan 0.000 0.431 74 N N 4.315 123.065 118.700 0.082 0.000 2.714 74 N HA -0.218 4.523 4.740 0.001 0.000 0.252 74 N C 0.890 176.436 175.510 0.060 0.000 1.014 74 N CA 1.411 54.495 53.050 0.057 0.000 0.735 74 N CB -0.959 37.554 38.487 0.043 0.000 0.924 74 N HN 1.145 nan 8.380 nan 0.000 0.540 75 G N -1.285 107.558 108.800 0.072 0.000 2.176 75 G HA2 -0.295 3.666 3.960 0.001 0.000 0.253 75 G HA3 -0.295 3.666 3.960 0.001 0.000 0.253 75 G C -0.134 174.836 174.900 0.117 0.000 0.979 75 G CA 0.457 45.590 45.100 0.055 0.000 0.641 75 G HN 0.538 nan 8.290 nan 0.000 0.530 76 R N 0.213 120.817 120.500 0.173 0.000 2.562 76 R HA 0.723 5.063 4.340 0.001 0.000 0.298 76 R C 0.296 176.754 176.300 0.263 0.000 0.961 76 R CA -0.176 56.032 56.100 0.181 0.000 0.881 76 R CB 1.458 31.818 30.300 0.099 0.000 1.159 76 R HN 0.692 nan 8.270 nan 0.000 0.450 77 A N 2.810 125.781 122.820 0.252 0.000 2.473 77 A HA 0.244 4.565 4.320 0.001 0.000 0.282 77 A C 0.102 177.625 177.584 -0.101 0.000 1.163 77 A CA -0.144 51.902 52.037 0.016 0.000 0.827 77 A CB -0.422 18.626 19.000 0.079 0.000 1.098 77 A HN 0.685 nan 8.150 nan 0.000 0.515 78 C N 1.364 120.544 119.300 -0.200 0.000 2.401 78 C HA 0.730 5.190 4.460 0.001 0.000 0.356 78 C C 0.354 175.118 174.990 -0.375 0.000 1.192 78 C CA -0.495 58.382 59.018 -0.236 0.000 2.028 78 C CB 1.439 29.066 27.740 -0.189 0.000 2.344 78 C HN 0.729 nan 8.230 nan 0.000 0.525 79 V N 3.467 123.079 119.914 -0.503 0.000 2.482 79 V HA 0.543 4.663 4.120 0.001 0.000 0.295 79 V C -0.872 174.874 176.094 -0.580 0.000 1.026 79 V CA -0.208 61.624 62.300 -0.781 0.000 0.856 79 V CB 1.393 32.510 31.823 -1.178 0.000 1.001 79 V HN 0.944 nan 8.190 nan 0.000 0.424 80 M N 6.856 126.220 119.600 -0.393 0.000 2.167 80 M HA 0.557 5.037 4.480 0.001 0.000 0.333 80 M C -0.467 175.779 176.300 -0.090 0.000 1.030 80 M CA -0.341 54.831 55.300 -0.214 0.000 0.963 80 M CB 1.815 34.329 32.600 -0.143 0.000 1.589 80 M HN 0.560 nan 8.290 nan 0.000 0.431 81 M N 3.367 122.971 119.600 0.006 0.000 2.146 81 M HA 0.168 4.648 4.480 0.001 0.000 0.352 81 M C -0.323 176.032 176.300 0.093 0.000 1.343 81 M CA 0.266 55.664 55.300 0.164 0.000 1.115 81 M CB 0.692 33.420 32.600 0.213 0.000 1.657 81 M HN 0.547 nan 8.290 nan 0.000 0.471 82 Q N 2.865 122.721 119.800 0.093 0.000 2.431 82 Q HA 0.482 4.822 4.340 0.001 0.000 0.249 82 Q C -0.346 175.662 176.000 0.014 0.000 1.025 82 Q CA -0.242 55.571 55.803 0.017 0.000 0.835 82 Q CB 1.242 29.960 28.738 -0.034 0.000 1.207 82 Q HN 0.967 nan 8.270 nan 0.000 0.490 83 G N 2.961 111.779 108.800 0.030 0.000 2.879 83 G HA2 -0.208 3.752 3.960 0.001 0.000 0.686 83 G HA3 -0.208 3.752 3.960 0.001 0.000 0.686 83 G C -0.947 173.892 174.900 -0.102 0.000 1.115 83 G CA -0.511 44.601 45.100 0.020 0.000 0.770 83 G HN 0.671 nan 8.290 nan 0.000 0.601 84 R N 0.473 120.812 120.500 -0.269 0.000 2.939 84 R HA 0.898 5.239 4.340 0.001 0.000 0.254 84 R C -0.535 175.232 176.300 -0.889 0.000 1.123 84 R CA -1.108 54.612 56.100 -0.633 0.000 1.020 84 R CB 0.786 30.827 30.300 -0.431 0.000 1.206 84 R HN 0.344 nan 8.270 nan 0.000 0.491 85 F N -0.498 119.201 119.950 -0.418 0.000 2.399 85 F HA 0.468 4.995 4.527 0.001 0.000 0.328 85 F C 0.089 175.547 175.800 -0.571 0.000 1.084 85 F CA -0.658 57.065 58.000 -0.461 0.000 1.053 85 F CB 1.142 39.688 39.000 -0.757 0.000 1.209 85 F HN 0.386 nan 8.300 nan 0.000 0.502 86 H N 0.747 119.823 119.070 0.010 0.000 2.717 86 H HA 0.301 4.858 4.556 0.001 0.000 0.366 86 H C 0.737 175.950 175.328 -0.193 0.000 1.132 86 H CA -0.875 55.014 56.048 -0.264 0.000 1.180 86 H CB 1.926 31.121 29.762 -0.944 0.000 1.678 86 H HN 0.746 nan 8.280 nan 0.000 0.537 87 M N 1.851 121.436 119.600 -0.024 0.000 2.106 87 M HA -0.233 4.247 4.480 0.001 0.000 0.259 87 M C 1.253 177.533 176.300 -0.034 0.000 1.068 87 M CA 1.894 57.188 55.300 -0.010 0.000 1.100 87 M CB -0.127 32.489 32.600 0.028 0.000 1.351 87 M HN 0.830 nan 8.290 nan 0.000 0.404 88 Y N -0.590 119.762 120.300 0.087 0.000 2.497 88 Y HA 0.051 4.602 4.550 0.001 0.000 0.292 88 Y C 1.389 177.279 175.900 -0.018 0.000 1.137 88 Y CA 1.085 59.189 58.100 0.006 0.000 1.285 88 Y CB -1.374 37.061 38.460 -0.042 0.000 0.991 88 Y HN 0.390 nan 8.280 nan 0.000 0.556 89 E N 0.440 120.487 120.200 -0.255 0.000 2.482 89 E HA 0.155 4.505 4.350 0.001 0.000 0.196 89 E C 1.680 178.087 176.600 -0.321 0.000 1.047 89 E CA 0.618 56.911 56.400 -0.179 0.000 0.869 89 E CB -0.130 29.485 29.700 -0.141 0.000 0.836 89 E HN 0.742 nan 8.360 nan 0.000 0.520 90 G N 0.336 108.977 108.800 -0.264 0.000 2.184 90 G HA2 -0.251 3.710 3.960 0.001 0.000 0.206 90 G HA3 -0.251 3.710 3.960 0.001 0.000 0.206 90 G C -0.273 174.419 174.900 -0.346 0.000 0.995 90 G CA -0.468 44.462 45.100 -0.283 0.000 0.651 90 G HN 0.160 nan 8.290 nan 0.000 0.511 91 Y N 2.764 122.936 120.300 -0.213 0.000 2.526 91 Y HA 0.382 4.932 4.550 0.001 0.000 0.330 91 Y C -1.064 174.612 175.900 -0.374 0.000 1.156 91 Y CA -1.416 56.484 58.100 -0.333 0.000 1.419 91 Y CB 0.221 38.487 38.460 -0.323 0.000 1.250 91 Y HN 0.077 nan 8.280 nan 0.000 0.540 92 P HA 0.007 nan 4.420 nan 0.000 0.271 92 P C 0.691 177.717 177.300 -0.456 0.000 1.233 92 P CA -0.073 62.735 63.100 -0.486 0.000 0.789 92 P CB 1.004 32.147 31.700 -0.928 0.000 0.951 93 L N 0.162 121.241 121.223 -0.239 0.000 2.201 93 L HA -0.092 4.248 4.340 0.001 0.000 0.212 93 L C 2.351 179.189 176.870 -0.054 0.000 1.105 93 L CA 1.117 55.889 54.840 -0.113 0.000 0.775 93 L CB -0.714 41.333 42.059 -0.019 0.000 0.913 93 L HN 0.605 nan 8.230 nan 0.000 0.440 94 W N -0.085 121.210 121.300 -0.009 0.000 2.699 94 W HA -0.025 4.635 4.660 0.001 0.000 0.249 94 W C 1.546 178.121 176.519 0.093 0.000 1.280 94 W CA 0.062 57.431 57.345 0.039 0.000 1.345 94 W CB -0.561 28.929 29.460 0.050 0.000 1.128 94 W HN 0.122 nan 8.180 nan 0.000 0.642 95 K N 0.920 121.119 120.400 -0.333 0.000 2.141 95 K HA -0.019 4.301 4.320 0.001 0.000 0.202 95 K C 2.181 178.574 176.600 -0.344 0.000 1.045 95 K CA 0.799 56.886 56.287 -0.332 0.000 0.971 95 K CB -0.340 31.752 32.500 -0.679 0.000 0.795 95 K HN -0.097 nan 8.250 nan 0.000 0.459 96 V N 2.015 121.742 119.914 -0.313 0.000 2.317 96 V HA -0.271 3.849 4.120 0.001 0.000 0.251 96 V C 2.207 178.229 176.094 -0.119 0.000 1.065 96 V CA 2.523 64.710 62.300 -0.188 0.000 1.049 96 V CB -0.832 30.911 31.823 -0.133 0.000 0.651 96 V HN 0.561 nan 8.190 nan 0.000 0.450 97 T N -3.844 110.651 114.554 -0.099 0.000 3.105 97 T HA 0.091 4.441 4.350 0.001 0.000 0.253 97 T C 1.369 175.970 174.700 -0.166 0.000 1.047 97 T CA 0.026 62.048 62.100 -0.130 0.000 0.944 97 T CB -0.256 68.545 68.868 -0.110 0.000 1.016 97 T HN 0.316 nan 8.240 nan 0.000 0.544 98 F N 3.912 123.696 119.950 -0.276 0.000 2.091 98 F HA 0.046 4.573 4.527 0.001 0.000 0.299 98 F C -1.158 174.323 175.800 -0.532 0.000 1.103 98 F CA 0.954 58.744 58.000 -0.350 0.000 1.228 98 F CB -1.169 37.503 39.000 -0.547 0.000 0.984 98 F HN 0.161 nan 8.300 nan 0.000 0.477 99 P HA -0.163 nan 4.420 nan 0.000 0.218 99 P C 2.117 178.654 177.300 -1.272 0.000 1.148 99 P CA 1.784 64.223 63.100 -1.102 0.000 0.822 99 P CB -0.124 31.079 31.700 -0.829 0.000 0.784 100 V N 0.150 119.607 119.914 -0.762 0.000 2.255 100 V HA -0.275 3.846 4.120 0.001 0.000 0.247 100 V C 2.448 178.276 176.094 -0.443 0.000 1.051 100 V CA 1.914 63.921 62.300 -0.489 0.000 1.018 100 V CB -1.015 30.648 31.823 -0.266 0.000 0.641 100 V HN 0.097 nan 8.190 nan 0.000 0.445 101 R N -0.601 119.539 120.500 -0.601 0.000 2.120 101 R HA -0.104 4.236 4.340 0.001 0.000 0.234 101 R C 2.185 178.207 176.300 -0.464 0.000 1.123 101 R CA 1.195 56.880 56.100 -0.691 0.000 0.975 101 R CB -0.465 29.016 30.300 -1.365 0.000 0.866 101 R HN 0.422 nan 8.270 nan 0.000 0.446 102 V N 0.667 120.215 119.914 -0.609 0.000 2.270 102 V HA -0.236 3.884 4.120 0.001 0.000 0.245 102 V C 2.002 178.080 176.094 -0.027 0.000 1.043 102 V CA 1.664 63.735 62.300 -0.383 0.000 1.014 102 V CB -0.547 30.960 31.823 -0.525 0.000 0.645 102 V HN 0.106 nan 8.190 nan 0.000 0.447 103 F N 0.852 120.743 119.950 -0.097 0.000 2.063 103 F HA -0.290 4.238 4.527 0.001 0.000 0.298 103 F C 2.490 178.299 175.800 0.016 0.000 1.105 103 F CA 2.089 60.065 58.000 -0.040 0.000 1.215 103 F CB -1.708 37.251 39.000 -0.070 0.000 0.972 103 F HN 0.377 nan 8.300 nan 0.000 0.483 104 H N 0.019 119.153 119.070 0.106 0.000 2.353 104 H HA -0.152 4.404 4.556 0.001 0.000 0.298 104 H C 2.021 177.395 175.328 0.077 0.000 1.103 104 H CA 2.019 58.107 56.048 0.067 0.000 1.293 104 H CB -0.450 29.334 29.762 0.036 0.000 1.372 104 H HN 0.283 nan 8.280 nan 0.000 0.501 105 L N -0.076 121.149 121.223 0.003 0.000 2.313 105 L HA -0.039 4.301 4.340 0.001 0.000 0.214 105 L C 2.141 179.006 176.870 -0.008 0.000 1.119 105 L CA 0.279 55.074 54.840 -0.075 0.000 0.809 105 L CB -0.137 41.922 42.059 0.001 0.000 0.933 105 L HN 0.363 nan 8.230 nan 0.000 0.449 106 L N -0.328 120.937 121.223 0.070 0.000 2.362 106 L HA -0.059 4.282 4.340 0.001 0.000 0.219 106 L C 1.611 178.518 176.870 0.061 0.000 1.134 106 L CA 1.079 55.984 54.840 0.108 0.000 0.807 106 L CB -0.394 41.788 42.059 0.204 0.000 0.927 106 L HN 0.555 nan 8.230 nan 0.000 0.447 107 G N -1.002 107.806 108.800 0.013 0.000 2.231 107 G HA2 -0.231 3.729 3.960 0.001 0.000 0.206 107 G HA3 -0.231 3.729 3.960 0.001 0.000 0.206 107 G C 0.316 175.227 174.900 0.017 0.000 0.996 107 G CA -0.072 45.027 45.100 -0.002 0.000 0.645 107 G HN 0.023 nan 8.290 nan 0.000 0.498 108 V N 2.454 122.389 119.914 0.035 0.000 2.720 108 V HA 0.297 4.417 4.120 0.001 0.000 0.307 108 V C 1.363 177.491 176.094 0.057 0.000 1.071 108 V CA 1.872 64.186 62.300 0.025 0.000 1.199 108 V CB 1.242 33.061 31.823 -0.005 0.000 0.900 108 V HN 0.663 nan 8.190 nan 0.000 0.494 109 D N 1.009 121.435 120.400 0.043 0.000 2.500 109 D HA 0.117 4.758 4.640 0.001 0.000 0.217 109 D C 0.289 176.619 176.300 0.051 0.000 1.159 109 D CA -0.010 54.026 54.000 0.061 0.000 0.828 109 D CB 0.542 41.376 40.800 0.056 0.000 1.039 109 D HN 0.503 nan 8.370 nan 0.000 0.512 110 T N 0.510 115.083 114.554 0.032 0.000 2.900 110 T HA 0.545 4.895 4.350 0.001 0.000 0.295 110 T C -1.475 173.214 174.700 -0.018 0.000 1.044 110 T CA -0.712 61.408 62.100 0.035 0.000 0.995 110 T CB 2.225 71.141 68.868 0.080 0.000 1.072 110 T HN 0.071 nan 8.240 nan 0.000 0.473 111 L N 3.199 124.399 121.223 -0.039 0.000 2.349 111 L HA 0.764 5.104 4.340 0.001 0.000 0.278 111 L C -1.248 175.487 176.870 -0.225 0.000 0.996 111 L CA -0.558 54.222 54.840 -0.099 0.000 0.825 111 L CB 1.411 43.436 42.059 -0.056 0.000 1.243 111 L HN 0.475 nan 8.230 nan 0.000 0.412 112 V N 5.708 125.437 119.914 -0.309 0.000 2.435 112 V HA 0.649 4.770 4.120 0.001 0.000 0.290 112 V C -0.343 175.577 176.094 -0.289 0.000 1.030 112 V CA -0.516 61.469 62.300 -0.525 0.000 0.881 112 V CB 1.783 33.268 31.823 -0.563 0.000 0.983 112 V HN 0.641 nan 8.190 nan 0.000 0.445 113 V N 2.030 121.794 119.914 -0.250 0.000 2.680 113 V HA 1.004 5.125 4.120 0.001 0.000 0.309 113 V C -0.200 175.846 176.094 -0.080 0.000 1.052 113 V CA -0.312 61.908 62.300 -0.133 0.000 0.908 113 V CB 1.717 33.472 31.823 -0.113 0.000 1.001 113 V HN 0.949 nan 8.190 nan 0.000 0.431 114 T N 1.052 115.589 114.554 -0.029 0.000 2.883 114 T HA 0.884 5.234 4.350 0.001 0.000 0.296 114 T C -0.802 173.910 174.700 0.020 0.000 1.117 114 T CA -0.303 61.821 62.100 0.040 0.000 1.006 114 T CB 2.223 71.146 68.868 0.092 0.000 1.191 114 T HN 1.655 nan 8.240 nan 0.000 0.508 115 N N -0.334 118.396 118.700 0.051 0.000 3.227 115 N HA 0.623 5.363 4.740 0.001 0.000 0.241 115 N C -1.641 173.942 175.510 0.122 0.000 1.480 115 N CA -0.790 52.306 53.050 0.077 0.000 0.886 115 N CB 1.087 39.597 38.487 0.039 0.000 1.406 115 N HN 1.047 nan 8.380 nan 0.000 0.514 116 A N -0.538 122.377 122.820 0.159 0.000 2.320 116 A HA 0.995 5.315 4.320 0.001 0.000 0.334 116 A C -0.629 177.081 177.584 0.209 0.000 1.147 116 A CA -0.101 52.030 52.037 0.157 0.000 0.820 116 A CB 0.761 19.844 19.000 0.140 0.000 1.218 116 A HN 1.441 nan 8.150 nan 0.000 0.482 117 A N 0.312 123.244 122.820 0.187 0.000 2.608 117 A HA 0.746 5.066 4.320 0.001 0.000 0.292 117 A C -0.089 177.575 177.584 0.133 0.000 1.066 117 A CA -0.015 52.144 52.037 0.204 0.000 0.676 117 A CB 0.770 19.950 19.000 0.301 0.000 1.277 117 A HN 2.018 nan 8.150 nan 0.000 0.413 118 G N -0.118 108.738 108.800 0.094 0.000 2.377 118 G HA2 0.565 4.525 3.960 0.001 0.000 0.299 118 G HA3 0.565 4.525 3.960 0.001 0.000 0.299 118 G C 0.341 175.288 174.900 0.079 0.000 1.150 118 G CA 0.161 45.289 45.100 0.046 0.000 0.847 118 G HN 1.380 nan 8.290 nan 0.000 0.501 119 G N 0.216 109.074 108.800 0.097 0.000 2.370 119 G HA2 0.428 4.388 3.960 0.001 0.000 0.272 119 G HA3 0.428 4.388 3.960 0.001 0.000 0.272 119 G C 0.637 175.538 174.900 0.002 0.000 1.208 119 G CA -0.498 44.699 45.100 0.162 0.000 0.856 119 G HN 0.502 nan 8.290 nan 0.000 0.500 120 L N 2.047 123.220 121.223 -0.084 0.000 2.445 120 L HA 0.181 4.522 4.340 0.001 0.000 0.207 120 L C 1.402 178.129 176.870 -0.237 0.000 1.053 120 L CA -0.307 54.451 54.840 -0.137 0.000 0.841 120 L CB -0.113 41.877 42.059 -0.115 0.000 1.074 120 L HN 0.432 nan 8.230 nan 0.000 0.479 121 N N 1.743 120.173 118.700 -0.450 0.000 2.365 121 N HA -0.052 4.689 4.740 0.001 0.000 0.265 121 N C -1.833 173.436 175.510 -0.401 0.000 1.288 121 N CA -0.601 52.106 53.050 -0.573 0.000 0.869 121 N CB 1.454 39.229 38.487 -1.187 0.000 1.071 121 N HN -0.020 nan 8.380 nan 0.000 0.480 122 P HA -0.015 nan 4.420 nan 0.000 0.229 122 P C 0.718 177.972 177.300 -0.076 0.000 1.160 122 P CA 0.950 63.976 63.100 -0.125 0.000 0.777 122 P CB 0.310 31.957 31.700 -0.089 0.000 0.814 123 K N -1.229 119.115 120.400 -0.094 0.000 2.280 123 K HA -0.034 4.286 4.320 0.001 0.000 0.202 123 K C 0.599 177.313 176.600 0.189 0.000 1.047 123 K CA 0.591 56.891 56.287 0.023 0.000 0.942 123 K CB -0.323 32.200 32.500 0.038 0.000 0.739 123 K HN 0.154 nan 8.250 nan 0.000 0.457 124 F N 1.839 121.781 119.950 -0.013 0.000 2.403 124 F HA 0.171 4.699 4.527 0.001 0.000 0.320 124 F C 0.764 176.558 175.800 -0.011 0.000 1.176 124 F CA -0.892 57.101 58.000 -0.012 0.000 1.206 124 F CB 0.348 39.340 39.000 -0.012 0.000 1.235 124 F HN -0.104 nan 8.300 nan 0.000 0.565 125 E N -0.188 120.119 120.200 0.178 0.000 2.340 125 E HA 0.347 4.698 4.350 0.001 0.000 0.273 125 E C -1.312 175.320 176.600 0.054 0.000 0.891 125 E CA -1.084 55.369 56.400 0.088 0.000 0.757 125 E CB 2.952 32.687 29.700 0.057 0.000 1.231 125 E HN 0.145 nan 8.360 nan 0.000 0.439 126 V N 1.857 121.795 119.914 0.039 0.000 2.681 126 V HA 0.053 4.173 4.120 0.001 0.000 0.306 126 V C 1.355 177.456 176.094 0.012 0.000 1.077 126 V CA 2.378 64.692 62.300 0.023 0.000 1.224 126 V CB 0.341 32.172 31.823 0.013 0.000 0.879 126 V HN 1.116 nan 8.190 nan 0.000 0.494 127 G N 3.932 112.734 108.800 0.003 0.000 2.284 127 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 127 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 127 G C -0.021 174.859 174.900 -0.032 0.000 1.009 127 G CA 0.001 45.099 45.100 -0.003 0.000 0.625 127 G HN 0.674 nan 8.290 nan 0.000 0.501 128 D N 1.339 121.698 120.400 -0.069 0.000 2.449 128 D HA 0.408 5.048 4.640 0.001 0.000 0.236 128 D C 0.713 176.885 176.300 -0.214 0.000 1.149 128 D CA 0.189 54.089 54.000 -0.166 0.000 0.878 128 D CB 0.637 41.281 40.800 -0.261 0.000 1.198 128 D HN 0.146 nan 8.370 nan 0.000 0.446 129 I N 2.070 122.455 120.570 -0.309 0.000 2.336 129 I HA 0.239 4.410 4.170 0.001 0.000 0.292 129 I C 0.322 176.246 176.117 -0.322 0.000 0.991 129 I CA -0.502 60.628 61.300 -0.284 0.000 1.227 129 I CB 0.695 38.424 38.000 -0.452 0.000 1.366 129 I HN 0.284 nan 8.210 nan 0.000 0.466 130 M N 7.255 126.737 119.600 -0.197 0.000 2.205 130 M HA 0.421 4.902 4.480 0.001 0.000 0.344 130 M C -1.270 175.050 176.300 0.034 0.000 1.085 130 M CA -0.897 54.277 55.300 -0.210 0.000 1.001 130 M CB 1.634 34.062 32.600 -0.288 0.000 1.626 130 M HN 0.453 nan 8.290 nan 0.000 0.442 131 L N 6.465 127.705 121.223 0.028 0.000 2.349 131 L HA 0.431 4.772 4.340 0.001 0.000 0.275 131 L C -0.955 175.811 176.870 -0.173 0.000 1.115 131 L CA 0.194 55.002 54.840 -0.053 0.000 0.820 131 L CB 0.623 42.706 42.059 0.041 0.000 1.135 131 L HN 0.688 nan 8.230 nan 0.000 0.445 132 I N 6.109 126.482 120.570 -0.329 0.000 2.363 132 I HA 0.184 4.355 4.170 0.001 0.000 0.292 132 I C 1.188 177.015 176.117 -0.483 0.000 1.075 132 I CA 0.009 61.063 61.300 -0.410 0.000 1.333 132 I CB 0.567 38.211 38.000 -0.592 0.000 1.415 132 I HN 0.773 nan 8.210 nan 0.000 0.502 133 R N 3.604 123.916 120.500 -0.314 0.000 2.156 133 R HA 0.105 4.445 4.340 0.001 0.000 0.207 133 R C 0.064 176.241 176.300 -0.205 0.000 1.040 133 R CA 0.779 56.770 56.100 -0.182 0.000 1.013 133 R CB 0.450 30.712 30.300 -0.063 0.000 0.931 133 R HN 0.657 nan 8.270 nan 0.000 0.465 134 D N -1.226 118.989 120.400 -0.308 0.000 2.665 134 D HA 0.158 4.798 4.640 0.001 0.000 0.287 134 D C -1.621 174.608 176.300 -0.118 0.000 1.266 134 D CA -0.522 53.376 54.000 -0.171 0.000 0.830 134 D CB 1.389 42.161 40.800 -0.047 0.000 1.356 134 D HN 0.327 nan 8.370 nan 0.000 0.437 135 H N -0.918 118.220 119.070 0.114 0.000 2.894 135 H HA 0.684 5.240 4.556 0.001 0.000 0.368 135 H C -0.904 174.478 175.328 0.090 0.000 1.181 135 H CA -0.976 55.157 56.048 0.141 0.000 1.146 135 H CB 1.523 31.442 29.762 0.263 0.000 1.839 135 H HN 0.226 nan 8.280 nan 0.000 0.557 136 I N 2.369 123.112 120.570 0.289 0.000 2.382 136 I HA 0.057 4.227 4.170 0.001 0.000 0.285 136 I C -0.212 175.898 176.117 -0.011 0.000 1.007 136 I CA -0.607 60.764 61.300 0.118 0.000 1.142 136 I CB 1.325 39.350 38.000 0.043 0.000 1.289 136 I HN 0.506 nan 8.210 nan 0.000 0.453 137 N N 7.394 126.015 118.700 -0.132 0.000 2.918 137 N HA 0.254 4.995 4.740 0.001 0.000 0.247 137 N C 0.761 175.963 175.510 -0.514 0.000 1.117 137 N CA -0.032 52.858 53.050 -0.267 0.000 1.005 137 N CB 0.542 38.902 38.487 -0.212 0.000 1.297 137 N HN 0.636 nan 8.380 nan 0.000 0.513 138 L N 2.287 123.289 121.223 -0.369 0.000 2.046 138 L HA -0.045 4.296 4.340 0.001 0.000 0.208 138 L C -0.597 176.184 176.870 -0.149 0.000 1.077 138 L CA 1.237 55.896 54.840 -0.303 0.000 0.747 138 L CB -1.170 40.831 42.059 -0.096 0.000 0.896 138 L HN 0.361 nan 8.230 nan 0.000 0.432 139 P HA -0.145 nan 4.420 nan 0.000 0.216 139 P C 1.559 178.851 177.300 -0.014 0.000 1.150 139 P CA 1.656 64.740 63.100 -0.026 0.000 0.837 139 P CB -0.200 31.490 31.700 -0.016 0.000 0.786 140 G N -1.244 107.511 108.800 -0.075 0.000 2.450 140 G HA2 -0.258 3.702 3.960 0.001 0.000 0.220 140 G HA3 -0.258 3.702 3.960 0.001 0.000 0.220 140 G C 1.131 176.102 174.900 0.118 0.000 1.130 140 G CA 0.325 45.417 45.100 -0.012 0.000 0.760 140 G HN 0.118 nan 8.290 nan 0.000 0.557 141 F N 1.835 121.816 119.950 0.051 0.000 2.216 141 F HA -0.010 4.517 4.527 0.000 0.000 0.300 141 F C 2.761 178.585 175.800 0.040 0.000 1.085 141 F CA 0.951 58.979 58.000 0.047 0.000 1.326 141 F CB -0.546 38.479 39.000 0.042 0.000 1.027 141 F HN 0.089 nan 8.300 nan 0.000 0.497 142 S N -1.396 114.440 115.700 0.227 0.000 2.548 142 S HA 0.350 4.820 4.470 0.001 0.000 0.215 142 S C 1.869 176.530 174.600 0.101 0.000 0.976 142 S CA 0.665 58.947 58.200 0.137 0.000 0.908 142 S CB 0.246 63.507 63.200 0.103 0.000 0.781 142 S HN 0.573 nan 8.310 nan 0.000 0.519 143 G N 0.924 109.786 108.800 0.103 0.000 2.545 143 G HA2 -0.146 3.814 3.960 0.001 0.000 0.195 143 G HA3 -0.146 3.814 3.960 0.001 0.000 0.195 143 G C -0.033 174.907 174.900 0.066 0.000 1.009 143 G CA -0.654 44.494 45.100 0.080 0.000 0.703 143 G HN 0.355 nan 8.290 nan 0.000 0.479 144 Q N 1.665 121.498 119.800 0.055 0.000 2.837 144 Q HA 0.229 4.570 4.340 0.001 0.000 0.235 144 Q C -0.477 175.539 176.000 0.026 0.000 1.348 144 Q CA 0.021 55.847 55.803 0.039 0.000 0.990 144 Q CB 0.206 28.960 28.738 0.026 0.000 1.570 144 Q HN 0.483 nan 8.270 nan 0.000 0.575 145 N N 2.336 121.059 118.700 0.037 0.000 2.342 145 N HA 0.238 4.978 4.740 0.001 0.000 0.293 145 N C -2.051 173.473 175.510 0.024 0.000 1.026 145 N CA -1.963 51.102 53.050 0.024 0.000 0.857 145 N CB 1.993 40.505 38.487 0.041 0.000 1.256 145 N HN 0.001 nan 8.380 nan 0.000 0.484 146 P HA 0.002 nan 4.420 nan 0.000 0.230 146 P C 0.971 178.274 177.300 0.005 0.000 1.158 146 P CA 0.725 63.837 63.100 0.021 0.000 0.769 146 P CB 0.446 32.136 31.700 -0.016 0.000 0.807 147 L N -1.077 120.117 121.223 -0.048 0.000 2.592 147 L HA 0.174 4.515 4.340 0.001 0.000 0.227 147 L C 1.510 178.344 176.870 -0.060 0.000 1.127 147 L CA -0.445 54.325 54.840 -0.117 0.000 0.884 147 L CB -0.440 41.496 42.059 -0.206 0.000 1.065 147 L HN -0.091 nan 8.230 nan 0.000 0.457 148 R N 1.307 121.809 120.500 0.002 0.000 2.570 148 R HA 0.368 4.708 4.340 0.001 0.000 0.277 148 R C 0.296 176.596 176.300 -0.001 0.000 1.039 148 R CA 1.031 57.141 56.100 0.017 0.000 1.065 148 R CB 0.288 30.619 30.300 0.051 0.000 0.964 148 R HN 0.204 nan 8.270 nan 0.000 0.428 149 G N 3.779 112.569 108.800 -0.017 0.000 2.384 149 G HA2 -0.120 3.840 3.960 0.001 0.000 0.668 149 G HA3 -0.120 3.840 3.960 0.001 0.000 0.668 149 G C -2.710 172.164 174.900 -0.043 0.000 1.280 149 G CA -0.776 44.302 45.100 -0.036 0.000 0.992 149 G HN 0.613 nan 8.290 nan 0.000 0.512 150 P HA 0.254 nan 4.420 nan 0.000 0.266 150 P C -0.178 177.108 177.300 -0.022 0.000 1.195 150 P CA -0.072 63.008 63.100 -0.033 0.000 0.768 150 P CB 0.557 32.244 31.700 -0.022 0.000 0.838 151 N N 1.593 120.275 118.700 -0.031 0.000 2.518 151 N HA 0.106 4.846 4.740 0.001 0.000 0.283 151 N C -0.814 174.740 175.510 0.074 0.000 1.119 151 N CA -0.266 52.786 53.050 0.004 0.000 0.983 151 N CB 0.490 38.954 38.487 -0.038 0.000 1.139 151 N HN 0.224 nan 8.380 nan 0.000 0.465 152 D N 2.015 122.526 120.400 0.184 0.000 2.427 152 D HA 0.150 4.791 4.640 0.001 0.000 0.226 152 D C -0.026 176.359 176.300 0.142 0.000 1.076 152 D CA -0.329 53.776 54.000 0.174 0.000 0.849 152 D CB 0.877 41.851 40.800 0.291 0.000 1.052 152 D HN 0.517 nan 8.370 nan 0.000 0.515 153 E N 2.550 122.766 120.200 0.026 0.000 2.333 153 E HA -0.114 4.236 4.350 0.001 0.000 0.198 153 E C 1.646 178.201 176.600 -0.075 0.000 1.007 153 E CA 0.683 57.074 56.400 -0.015 0.000 0.845 153 E CB -0.074 29.602 29.700 -0.039 0.000 0.766 153 E HN 0.447 nan 8.360 nan 0.000 0.507 154 R N -0.521 119.878 120.500 -0.168 0.000 2.115 154 R HA -0.043 4.297 4.340 0.001 0.000 0.230 154 R C 1.408 177.585 176.300 -0.205 0.000 1.111 154 R CA 1.077 57.015 56.100 -0.270 0.000 0.976 154 R CB -0.202 29.737 30.300 -0.601 0.000 0.870 154 R HN 0.208 nan 8.270 nan 0.000 0.445 155 F N -0.745 119.252 119.950 0.077 0.000 2.219 155 F HA 0.218 4.745 4.527 0.001 0.000 0.294 155 F C 1.489 177.089 175.800 -0.333 0.000 1.086 155 F CA 0.990 58.960 58.000 -0.050 0.000 1.330 155 F CB -0.078 38.945 39.000 0.039 0.000 1.047 155 F HN 0.103 nan 8.300 nan 0.000 0.495 156 G N -1.221 107.454 108.800 -0.210 0.000 2.317 156 G HA2 0.167 4.127 3.960 0.001 0.000 0.293 156 G HA3 0.167 4.127 3.960 0.001 0.000 0.293 156 G C -1.885 172.885 174.900 -0.218 0.000 1.287 156 G CA -0.989 43.785 45.100 -0.543 0.000 0.850 156 G HN -0.188 nan 8.290 nan 0.000 0.515 157 D N -0.567 119.758 120.400 -0.126 0.000 2.358 157 D HA 0.379 5.020 4.640 0.001 0.000 0.244 157 D C 1.539 177.918 176.300 0.131 0.000 1.163 157 D CA -0.463 53.565 54.000 0.047 0.000 0.945 157 D CB 1.611 42.439 40.800 0.047 0.000 1.152 157 D HN 0.481 nan 8.370 nan 0.000 0.451 158 R N 0.324 120.784 120.500 -0.066 0.000 2.081 158 R HA -0.091 4.250 4.340 0.001 0.000 0.235 158 R C 0.182 176.230 176.300 -0.420 0.000 1.131 158 R CA 1.489 57.373 56.100 -0.360 0.000 0.960 158 R CB -0.161 29.716 30.300 -0.704 0.000 0.856 158 R HN 0.340 nan 8.270 nan 0.000 0.436 159 F N 2.344 122.349 119.950 0.091 0.000 2.471 159 F HA 0.431 4.959 4.527 0.001 0.000 0.318 159 F C -1.971 173.879 175.800 0.082 0.000 1.308 159 F CA -2.894 55.151 58.000 0.074 0.000 1.162 159 F CB 0.637 39.669 39.000 0.054 0.000 1.383 159 F HN 0.015 nan 8.300 nan 0.000 0.552 160 P HA 0.347 nan 4.420 nan 0.000 0.272 160 P C -0.415 176.973 177.300 0.146 0.000 1.223 160 P CA -0.282 62.923 63.100 0.175 0.000 0.784 160 P CB 1.270 33.088 31.700 0.197 0.000 0.923 161 A N 2.650 125.530 122.820 0.101 0.000 2.327 161 A HA 0.470 4.791 4.320 0.001 0.000 0.283 161 A C 0.879 178.498 177.584 0.057 0.000 1.127 161 A CA -0.398 51.685 52.037 0.077 0.000 0.810 161 A CB 0.184 19.217 19.000 0.055 0.000 1.066 161 A HN 0.500 nan 8.150 nan 0.000 0.492 162 M N 1.858 121.490 119.600 0.053 0.000 2.292 162 M HA 0.017 4.498 4.480 0.001 0.000 0.286 162 M C 1.853 178.146 176.300 -0.012 0.000 1.002 162 M CA 0.910 56.223 55.300 0.021 0.000 1.029 162 M CB -0.785 31.850 32.600 0.058 0.000 1.537 162 M HN 0.929 nan 8.290 nan 0.000 0.543 163 S N 1.532 117.239 115.700 0.012 0.000 2.420 163 S HA -0.152 4.318 4.470 0.001 0.000 0.237 163 S C 0.824 175.432 174.600 0.013 0.000 1.023 163 S CA 1.707 59.913 58.200 0.011 0.000 0.991 163 S CB -0.723 62.490 63.200 0.022 0.000 0.792 163 S HN 0.548 nan 8.310 nan 0.000 0.488 164 D N 0.574 120.977 120.400 0.006 0.000 2.894 164 D HA 0.605 5.245 4.640 0.001 0.000 0.273 164 D C 1.049 177.330 176.300 -0.031 0.000 1.328 164 D CA 0.091 54.095 54.000 0.008 0.000 0.845 164 D CB 0.172 40.977 40.800 0.007 0.000 1.072 164 D HN 0.319 nan 8.370 nan 0.000 0.484 165 A N -0.099 122.671 122.820 -0.084 0.000 1.933 165 A HA -0.109 4.211 4.320 0.001 0.000 0.218 165 A C 0.366 177.709 177.584 -0.402 0.000 1.175 165 A CA 0.678 52.548 52.037 -0.279 0.000 0.628 165 A CB -0.700 18.039 19.000 -0.435 0.000 0.814 165 A HN 0.365 nan 8.150 nan 0.000 0.444 166 Y N 0.909 121.205 120.300 -0.007 0.000 2.676 166 Y HA 0.336 4.886 4.550 0.001 0.000 0.338 166 Y C -0.005 175.899 175.900 0.008 0.000 1.057 166 Y CA -1.458 56.646 58.100 0.007 0.000 1.314 166 Y CB -0.148 38.303 38.460 -0.015 0.000 1.164 166 Y HN 0.269 nan 8.280 nan 0.000 0.509 167 D N 2.656 123.106 120.400 0.082 0.000 3.061 167 D HA -0.168 4.472 4.640 0.001 0.000 0.226 167 D C 1.583 177.898 176.300 0.024 0.000 1.168 167 D CA 0.573 54.599 54.000 0.043 0.000 0.822 167 D CB 0.710 41.534 40.800 0.040 0.000 1.152 167 D HN 0.683 nan 8.370 nan 0.000 0.555 168 R N 2.128 122.639 120.500 0.018 0.000 2.083 168 R HA -0.193 4.148 4.340 0.001 0.000 0.237 168 R C 1.523 177.811 176.300 -0.020 0.000 1.137 168 R CA 1.945 58.050 56.100 0.007 0.000 0.951 168 R CB -0.694 29.614 30.300 0.013 0.000 0.851 168 R HN 0.438 nan 8.270 nan 0.000 0.434 169 T N 1.551 116.088 114.554 -0.028 0.000 2.607 169 T HA -0.168 4.182 4.350 0.001 0.000 0.267 169 T C 1.869 176.507 174.700 -0.104 0.000 1.049 169 T CA 1.849 63.920 62.100 -0.048 0.000 1.162 169 T CB -0.172 68.672 68.868 -0.040 0.000 0.863 169 T HN 0.161 nan 8.240 nan 0.000 0.424 170 M N 0.774 120.271 119.600 -0.170 0.000 2.213 170 M HA 0.014 4.494 4.480 0.001 0.000 0.263 170 M C 2.262 178.346 176.300 -0.359 0.000 1.062 170 M CA 1.253 56.316 55.300 -0.396 0.000 1.105 170 M CB -1.082 31.131 32.600 -0.646 0.000 1.385 170 M HN 0.206 nan 8.290 nan 0.000 0.417 171 R N -0.399 119.996 120.500 -0.174 0.000 2.075 171 R HA -0.155 4.186 4.340 0.001 0.000 0.232 171 R C 2.268 178.549 176.300 -0.032 0.000 1.126 171 R CA 1.377 57.428 56.100 -0.082 0.000 0.963 171 R CB -0.106 30.180 30.300 -0.023 0.000 0.858 171 R HN 0.446 nan 8.270 nan 0.000 0.435 172 Q N -0.215 119.563 119.800 -0.035 0.000 2.046 172 Q HA -0.077 4.263 4.340 0.001 0.000 0.200 172 Q C 2.081 178.083 176.000 0.004 0.000 0.975 172 Q CA 1.351 57.153 55.803 -0.002 0.000 0.836 172 Q CB 0.132 28.868 28.738 -0.003 0.000 0.896 172 Q HN 0.209 nan 8.270 nan 0.000 0.428 173 R N -0.090 120.384 120.500 -0.043 0.000 2.105 173 R HA -0.119 4.222 4.340 0.001 0.000 0.239 173 R C 2.160 178.465 176.300 0.009 0.000 1.135 173 R CA 1.177 57.255 56.100 -0.037 0.000 0.967 173 R CB -0.440 29.805 30.300 -0.091 0.000 0.861 173 R HN 0.222 nan 8.270 nan 0.000 0.442 174 A N 1.414 124.232 122.820 -0.002 0.000 1.930 174 A HA -0.097 4.223 4.320 0.001 0.000 0.217 174 A C 2.245 180.042 177.584 0.355 0.000 1.175 174 A CA 1.056 53.200 52.037 0.178 0.000 0.627 174 A CB -0.386 18.769 19.000 0.258 0.000 0.815 174 A HN 0.150 nan 8.150 nan 0.000 0.443 175 L N -0.535 120.823 121.223 0.225 0.000 2.093 175 L HA -0.116 4.225 4.340 0.001 0.000 0.208 175 L C 2.762 179.769 176.870 0.228 0.000 1.085 175 L CA 1.195 56.170 54.840 0.224 0.000 0.755 175 L CB -0.579 41.559 42.059 0.132 0.000 0.904 175 L HN 0.261 nan 8.230 nan 0.000 0.435 176 S N -0.253 115.543 115.700 0.160 0.000 2.426 176 S HA -0.248 4.222 4.470 0.001 0.000 0.220 176 S C 2.037 176.743 174.600 0.177 0.000 1.040 176 S CA 2.150 60.428 58.200 0.130 0.000 1.094 176 S CB -0.648 62.600 63.200 0.081 0.000 1.072 176 S HN 0.441 nan 8.310 nan 0.000 0.415 177 T N 1.383 116.056 114.554 0.198 0.000 2.684 177 T HA -0.233 4.118 4.350 0.001 0.000 0.267 177 T C 1.307 176.213 174.700 0.344 0.000 1.032 177 T CA 1.640 63.888 62.100 0.247 0.000 1.155 177 T CB -0.468 68.563 68.868 0.271 0.000 0.857 177 T HN 0.567 nan 8.240 nan 0.000 0.457 178 W N 2.048 123.492 121.300 0.239 0.000 2.379 178 W HA -0.073 4.588 4.660 0.000 0.000 0.307 178 W C 2.087 178.616 176.519 0.016 0.000 1.200 178 W CA 1.007 58.400 57.345 0.080 0.000 1.297 178 W CB -0.237 29.192 29.460 -0.050 0.000 1.140 178 W HN 0.225 nan 8.180 nan 0.000 0.507 179 K N 0.474 120.974 120.400 0.167 0.000 2.020 179 K HA -0.248 4.073 4.320 0.001 0.000 0.212 179 K C 1.473 178.062 176.600 -0.018 0.000 1.050 179 K CA 1.411 57.729 56.287 0.052 0.000 0.929 179 K CB -0.835 31.721 32.500 0.094 0.000 0.714 179 K HN 0.212 nan 8.250 nan 0.000 0.443 180 Q N -0.075 119.736 119.800 0.017 0.000 1.593 180 Q HA -0.129 4.212 4.340 0.001 0.000 0.086 180 Q C 0.529 176.484 176.000 -0.073 0.000 0.609 180 Q CA 0.540 56.339 55.803 -0.007 0.000 1.109 180 Q CB -0.279 28.483 28.738 0.039 0.000 1.335 180 Q HN 0.290 nan 8.270 nan 0.000 0.305 181 M N -1.429 118.082 119.600 -0.148 0.000 5.968 181 M HA -0.017 4.464 4.480 0.001 0.000 0.702 181 M C -0.197 175.948 176.300 -0.259 0.000 2.495 181 M CA 0.253 55.433 55.300 -0.200 0.000 0.164 181 M CB 0.022 32.477 32.600 -0.241 0.000 1.352 181 M HN 0.351 nan 8.290 nan 0.000 0.746 182 G N 2.983 111.662 108.800 -0.201 0.000 2.310 182 G HA2 -0.210 3.751 3.960 0.001 0.000 0.235 182 G HA3 -0.210 3.751 3.960 0.001 0.000 0.235 182 G C -0.079 174.698 174.900 -0.206 0.000 0.339 182 G CA 0.861 45.865 45.100 -0.161 0.000 1.058 182 G HN 0.625 nan 8.290 nan 0.000 0.460 183 E N 1.319 121.344 120.200 -0.290 0.000 2.250 183 E HA 0.197 4.548 4.350 0.001 0.000 0.265 183 E C 1.341 177.882 176.600 -0.098 0.000 1.033 183 E CA -0.726 55.491 56.400 -0.305 0.000 0.888 183 E CB 1.020 30.325 29.700 -0.659 0.000 1.151 183 E HN 0.625 nan 8.360 nan 0.000 0.412 184 Q N 0.292 120.051 119.800 -0.068 0.000 2.084 184 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 184 Q C 0.319 176.349 176.000 0.050 0.000 0.978 184 Q CA 1.331 57.130 55.803 -0.006 0.000 0.844 184 Q CB 0.241 28.972 28.738 -0.011 0.000 0.898 184 Q HN 0.197 nan 8.270 nan 0.000 0.426 185 R N 0.579 121.145 120.500 0.110 0.000 2.758 185 R HA 0.336 4.676 4.340 0.001 0.000 0.265 185 R C -0.390 176.087 176.300 0.294 0.000 1.016 185 R CA -0.595 55.594 56.100 0.148 0.000 1.040 185 R CB 0.928 31.291 30.300 0.105 0.000 1.152 185 R HN -0.022 nan 8.270 nan 0.000 0.503 186 E N 0.691 121.015 120.200 0.206 0.000 2.312 186 E HA 0.140 4.491 4.350 0.001 0.000 0.259 186 E C -0.927 175.611 176.600 -0.104 0.000 1.122 186 E CA -0.682 55.869 56.400 0.251 0.000 0.922 186 E CB 0.578 30.359 29.700 0.135 0.000 1.109 186 E HN 0.300 nan 8.360 nan 0.000 0.442 187 L N 3.368 124.274 121.223 -0.529 0.000 2.477 187 L HA 0.103 4.443 4.340 0.001 0.000 0.272 187 L C -0.162 176.484 176.870 -0.373 0.000 1.157 187 L CA 0.517 54.825 54.840 -0.885 0.000 0.889 187 L CB 0.372 41.935 42.059 -0.826 0.000 1.158 187 L HN 0.490 nan 8.230 nan 0.000 0.473 188 Q N 4.000 123.573 119.800 -0.378 0.000 2.318 188 Q HA 0.358 4.698 4.340 0.001 0.000 0.222 188 Q C -0.545 175.372 176.000 -0.138 0.000 1.003 188 Q CA -0.187 55.463 55.803 -0.254 0.000 0.936 188 Q CB 1.344 29.746 28.738 -0.559 0.000 1.204 188 Q HN 0.617 nan 8.270 nan 0.000 0.524 189 E N -1.392 118.809 120.200 0.001 0.000 2.372 189 E HA 0.618 4.968 4.350 0.001 0.000 0.279 189 E C -1.164 175.516 176.600 0.133 0.000 0.946 189 E CA -0.385 56.037 56.400 0.036 0.000 0.769 189 E CB 1.931 31.643 29.700 0.020 0.000 1.230 189 E HN 0.752 nan 8.360 nan 0.000 0.442 190 G N 0.771 109.623 108.800 0.087 0.000 2.323 190 G HA2 0.151 4.111 3.960 0.001 0.000 0.291 190 G HA3 0.151 4.111 3.960 0.001 0.000 0.291 190 G C -1.317 173.611 174.900 0.046 0.000 1.278 190 G CA -0.670 44.493 45.100 0.104 0.000 0.860 190 G HN 0.347 nan 8.290 nan 0.000 0.504 191 T N 0.774 115.364 114.554 0.060 0.000 2.767 191 T HA 0.476 4.826 4.350 0.001 0.000 0.288 191 T C -0.905 173.862 174.700 0.112 0.000 0.963 191 T CA 0.104 62.234 62.100 0.050 0.000 1.019 191 T CB 0.955 69.844 68.868 0.035 0.000 0.923 191 T HN 0.524 nan 8.240 nan 0.000 0.468 192 Y N 4.174 124.467 120.300 -0.011 0.000 2.327 192 Y HA 0.552 5.102 4.550 0.001 0.000 0.336 192 Y C -0.320 175.614 175.900 0.056 0.000 1.035 192 Y CA -0.686 57.431 58.100 0.028 0.000 1.165 192 Y CB 0.738 39.202 38.460 0.005 0.000 1.181 192 Y HN 0.421 nan 8.280 nan 0.000 0.494 193 V N 9.102 128.767 119.914 -0.414 0.000 2.427 193 V HA 0.369 4.489 4.120 0.001 0.000 0.286 193 V C -0.505 175.287 176.094 -0.503 0.000 1.034 193 V CA -0.852 61.275 62.300 -0.289 0.000 0.893 193 V CB 1.307 33.034 31.823 -0.160 0.000 0.982 193 V HN 0.956 nan 8.190 nan 0.000 0.452 194 M N 8.306 127.782 119.600 -0.206 0.000 2.157 194 M HA 0.634 5.114 4.480 0.001 0.000 0.354 194 M C -0.954 175.304 176.300 -0.070 0.000 1.170 194 M CA -0.432 54.814 55.300 -0.090 0.000 1.060 194 M CB 1.332 33.977 32.600 0.076 0.000 1.615 194 M HN 0.677 nan 8.290 nan 0.000 0.460 195 V N 2.463 122.355 119.914 -0.037 0.000 3.046 195 V HA 0.846 4.967 4.120 0.001 0.000 0.316 195 V C 0.308 176.428 176.094 0.043 0.000 1.104 195 V CA -0.154 62.143 62.300 -0.006 0.000 1.006 195 V CB 1.178 32.994 31.823 -0.012 0.000 1.058 195 V HN 0.970 nan 8.190 nan 0.000 0.440 196 A N 1.460 124.308 122.820 0.047 0.000 1.975 196 A HA 0.593 4.913 4.320 0.001 0.000 0.215 196 A C 1.774 179.430 177.584 0.120 0.000 1.170 196 A CA 1.279 53.369 52.037 0.089 0.000 0.656 196 A CB -1.110 17.928 19.000 0.064 0.000 0.821 196 A HN 2.818 nan 8.150 nan 0.000 0.449 197 G N -0.227 108.586 108.800 0.022 0.000 2.601 197 G HA2 -0.243 3.717 3.960 0.001 0.000 0.261 197 G HA3 -0.243 3.717 3.960 0.001 0.000 0.261 197 G C -0.998 173.862 174.900 -0.067 0.000 1.289 197 G CA 0.156 45.199 45.100 -0.095 0.000 0.920 197 G HN 0.420 nan 8.290 nan 0.000 0.571 198 P HA 0.159 nan 4.420 nan 0.000 0.245 198 P C 1.015 177.998 177.300 -0.529 0.000 1.206 198 P CA 1.136 63.909 63.100 -0.546 0.000 0.781 198 P CB -0.053 31.340 31.700 -0.512 0.000 0.994 199 S N -0.343 115.162 115.700 -0.326 0.000 2.603 199 S HA 0.347 4.817 4.470 0.001 0.000 0.268 199 S C -0.059 174.383 174.600 -0.264 0.000 1.317 199 S CA -0.503 57.521 58.200 -0.293 0.000 1.012 199 S CB 0.150 63.275 63.200 -0.126 0.000 0.926 199 S HN -0.156 nan 8.310 nan 0.000 0.539 200 F N 0.701 120.611 119.950 -0.067 0.000 2.380 200 F HA 0.502 5.029 4.527 0.001 0.000 0.319 200 F C 0.926 176.702 175.800 -0.040 0.000 1.113 200 F CA -1.051 56.915 58.000 -0.057 0.000 1.056 200 F CB 0.441 39.410 39.000 -0.050 0.000 1.289 200 F HN 0.543 nan 8.300 nan 0.000 0.515 201 E N -0.183 120.144 120.200 0.210 0.000 2.366 201 E HA 0.259 4.610 4.350 0.001 0.000 0.266 201 E C 0.053 176.690 176.600 0.062 0.000 1.051 201 E CA -0.322 56.132 56.400 0.089 0.000 0.884 201 E CB 0.406 30.136 29.700 0.050 0.000 1.006 201 E HN 0.578 nan 8.360 nan 0.000 0.417 202 T N -1.656 112.923 114.554 0.043 0.000 2.754 202 T HA 0.086 4.436 4.350 0.001 0.000 0.286 202 T C 1.295 175.988 174.700 -0.013 0.000 0.997 202 T CA -0.729 61.392 62.100 0.034 0.000 0.982 202 T CB 0.548 69.450 68.868 0.057 0.000 1.027 202 T HN 0.128 nan 8.240 nan 0.000 0.529 203 V N 1.403 121.286 119.914 -0.051 0.000 2.343 203 V HA -0.113 4.007 4.120 0.001 0.000 0.247 203 V C 3.112 179.129 176.094 -0.129 0.000 1.051 203 V CA 2.302 64.487 62.300 -0.191 0.000 1.036 203 V CB -1.643 29.864 31.823 -0.527 0.000 0.654 203 V HN 1.071 nan 8.190 nan 0.000 0.451 204 A N -0.548 122.261 122.820 -0.019 0.000 1.972 204 A HA -0.241 4.080 4.320 0.001 0.000 0.219 204 A C 2.148 179.735 177.584 0.005 0.000 1.169 204 A CA 1.873 53.924 52.037 0.024 0.000 0.635 204 A CB -0.425 18.630 19.000 0.092 0.000 0.810 204 A HN 0.639 nan 8.150 nan 0.000 0.446 205 E N -0.972 119.231 120.200 0.006 0.000 2.047 205 E HA -0.186 4.164 4.350 0.001 0.000 0.191 205 E C 2.112 178.703 176.600 -0.015 0.000 0.987 205 E CA 1.109 57.512 56.400 0.004 0.000 0.799 205 E CB -0.457 29.252 29.700 0.015 0.000 0.752 205 E HN 0.710 nan 8.360 nan 0.000 0.449 206 C N 1.679 120.960 119.300 -0.033 0.000 2.376 206 C HA -0.204 4.257 4.460 0.001 0.000 0.275 206 C C 2.582 177.539 174.990 -0.055 0.000 1.200 206 C CA 1.216 60.203 59.018 -0.052 0.000 1.756 206 C CB -0.865 26.828 27.740 -0.078 0.000 2.050 206 C HN 0.369 nan 8.230 nan 0.000 0.460 207 R N 0.214 120.678 120.500 -0.060 0.000 2.127 207 R HA -0.105 4.235 4.340 0.001 0.000 0.238 207 R C 2.080 178.364 176.300 -0.027 0.000 1.134 207 R CA 1.706 57.777 56.100 -0.048 0.000 0.975 207 R CB -0.848 29.424 30.300 -0.046 0.000 0.865 207 R HN 0.557 nan 8.270 nan 0.000 0.447 208 V N 1.871 121.776 119.914 -0.014 0.000 2.295 208 V HA -0.219 3.902 4.120 0.001 0.000 0.246 208 V C 2.412 178.503 176.094 -0.005 0.000 1.049 208 V CA 1.666 63.966 62.300 -0.001 0.000 1.024 208 V CB -0.427 31.402 31.823 0.011 0.000 0.648 208 V HN 0.259 nan 8.190 nan 0.000 0.447 209 L N -0.810 120.403 121.223 -0.017 0.000 2.156 209 L HA -0.172 4.168 4.340 0.001 0.000 0.208 209 L C 2.601 179.450 176.870 -0.035 0.000 1.095 209 L CA 1.272 56.097 54.840 -0.024 0.000 0.770 209 L CB -0.578 41.458 42.059 -0.039 0.000 0.914 209 L HN 0.370 nan 8.230 nan 0.000 0.439 210 Q N 0.299 120.072 119.800 -0.046 0.000 2.046 210 Q HA -0.207 4.133 4.340 0.001 0.000 0.200 210 Q C 2.207 178.183 176.000 -0.039 0.000 0.975 210 Q CA 1.485 57.253 55.803 -0.057 0.000 0.836 210 Q CB -0.014 28.683 28.738 -0.068 0.000 0.896 210 Q HN 0.343 nan 8.270 nan 0.000 0.428 211 K N 0.428 120.813 120.400 -0.025 0.000 2.152 211 K HA -0.115 4.206 4.320 0.001 0.000 0.206 211 K C 1.783 178.383 176.600 -0.000 0.000 1.048 211 K CA 0.917 57.197 56.287 -0.012 0.000 0.933 211 K CB -0.035 32.463 32.500 -0.004 0.000 0.721 211 K HN 0.181 nan 8.250 nan 0.000 0.447 212 L N -0.727 120.500 121.223 0.007 0.000 2.465 212 L HA -0.015 4.325 4.340 0.001 0.000 0.224 212 L C 1.175 178.057 176.870 0.020 0.000 1.145 212 L CA 0.761 55.617 54.840 0.027 0.000 0.834 212 L CB -0.203 41.883 42.059 0.045 0.000 0.944 212 L HN 0.528 nan 8.230 nan 0.000 0.451 213 G N -0.358 108.440 108.800 -0.003 0.000 2.144 213 G HA2 -0.182 3.779 3.960 0.001 0.000 0.218 213 G HA3 -0.182 3.779 3.960 0.001 0.000 0.218 213 G C 0.245 175.135 174.900 -0.016 0.000 0.988 213 G CA -0.105 44.990 45.100 -0.008 0.000 0.659 213 G HN 0.469 nan 8.290 nan 0.000 0.522 214 A N -0.219 122.585 122.820 -0.026 0.000 2.316 214 A HA 0.684 5.004 4.320 0.001 0.000 0.284 214 A C 0.920 178.466 177.584 -0.065 0.000 1.115 214 A CA 0.449 52.466 52.037 -0.034 0.000 0.812 214 A CB 0.585 19.555 19.000 -0.049 0.000 1.064 214 A HN 0.138 nan 8.150 nan 0.000 0.489 215 D N 0.119 120.494 120.400 -0.043 0.000 2.431 215 D HA 0.324 4.964 4.640 0.001 0.000 0.227 215 D C 0.578 176.878 176.300 0.001 0.000 1.030 215 D CA 1.281 55.221 54.000 -0.100 0.000 0.897 215 D CB 0.560 41.354 40.800 -0.010 0.000 1.058 215 D HN 0.653 nan 8.370 nan 0.000 0.500 216 A N 0.525 123.395 122.820 0.084 0.000 2.469 216 A HA 0.623 4.944 4.320 0.001 0.000 0.299 216 A C -1.378 176.132 177.584 -0.123 0.000 1.098 216 A CA -0.605 51.488 52.037 0.094 0.000 0.737 216 A CB 2.576 21.736 19.000 0.267 0.000 1.312 216 A HN -0.061 nan 8.150 nan 0.000 0.414 217 V N 0.726 120.561 119.914 -0.132 0.000 2.577 217 V HA 0.841 4.962 4.120 0.001 0.000 0.303 217 V C 0.136 176.129 176.094 -0.168 0.000 1.042 217 V CA 0.768 62.910 62.300 -0.264 0.000 0.872 217 V CB 1.500 33.250 31.823 -0.122 0.000 0.998 217 V HN 1.778 nan 8.190 nan 0.000 0.423 218 G N 4.580 113.197 108.800 -0.304 0.000 2.827 218 G HA2 0.505 4.465 3.960 0.001 0.000 0.296 218 G HA3 0.505 4.465 3.960 0.001 0.000 0.296 218 G C -0.442 174.542 174.900 0.140 0.000 1.362 218 G CA -0.581 44.578 45.100 0.098 0.000 0.809 218 G HN 0.626 nan 8.290 nan 0.000 0.522 219 M N 0.887 120.649 119.600 0.269 0.000 2.405 219 M HA 0.290 4.771 4.480 0.001 0.000 0.292 219 M C 0.587 177.101 176.300 0.355 0.000 1.111 219 M CA -0.150 55.322 55.300 0.287 0.000 0.979 219 M CB 0.686 33.475 32.600 0.316 0.000 1.426 219 M HN 0.550 nan 8.290 nan 0.000 0.509 220 S N -2.244 113.669 115.700 0.356 0.000 2.880 220 S HA 0.689 5.160 4.470 0.001 0.000 0.308 220 S C 0.498 175.170 174.600 0.119 0.000 1.195 220 S CA 0.249 58.580 58.200 0.219 0.000 0.866 220 S CB 2.078 65.393 63.200 0.192 0.000 1.254 220 S HN 0.217 nan 8.310 nan 0.000 0.571 221 T N -0.378 114.164 114.554 -0.020 0.000 12.518 221 T HA -0.246 4.105 4.350 0.001 0.000 0.408 221 T C 1.276 175.920 174.700 -0.093 0.000 1.526 221 T CA 1.337 63.372 62.100 -0.108 0.000 2.493 221 T CB -2.086 66.613 68.868 -0.283 0.000 2.732 221 T HN 0.867 nan 8.240 nan 0.000 0.713 222 V N 2.891 122.765 119.914 -0.067 0.000 2.287 222 V HA -0.139 3.981 4.120 0.001 0.000 0.248 222 V C -0.304 175.697 176.094 -0.155 0.000 1.053 222 V CA 2.738 64.933 62.300 -0.176 0.000 1.027 222 V CB -1.460 30.204 31.823 -0.265 0.000 0.646 222 V HN 0.429 nan 8.190 nan 0.000 0.447 223 P HA -0.134 nan 4.420 nan 0.000 0.215 223 P C 1.487 178.731 177.300 -0.092 0.000 1.153 223 P CA 1.344 64.391 63.100 -0.087 0.000 0.853 223 P CB -0.000 31.659 31.700 -0.069 0.000 0.788 224 E N -0.597 119.544 120.200 -0.098 0.000 2.077 224 E HA -0.123 4.227 4.350 0.001 0.000 0.193 224 E C 2.054 178.597 176.600 -0.095 0.000 0.989 224 E CA 0.947 57.285 56.400 -0.105 0.000 0.800 224 E CB -1.310 28.329 29.700 -0.102 0.000 0.746 224 E HN -0.014 nan 8.360 nan 0.000 0.452 225 V N 1.041 120.904 119.914 -0.086 0.000 2.287 225 V HA -0.284 3.836 4.120 0.001 0.000 0.248 225 V C 2.165 178.217 176.094 -0.070 0.000 1.053 225 V CA 1.783 64.027 62.300 -0.094 0.000 1.027 225 V CB -0.453 31.333 31.823 -0.061 0.000 0.646 225 V HN 0.278 nan 8.190 nan 0.000 0.447 226 I N -0.577 119.969 120.570 -0.040 0.000 2.179 226 I HA -0.209 3.962 4.170 0.001 0.000 0.242 226 I C 2.376 178.479 176.117 -0.024 0.000 1.088 226 I CA 1.247 62.544 61.300 -0.005 0.000 1.357 226 I CB -0.457 37.542 38.000 -0.002 0.000 1.051 226 I HN 0.148 nan 8.210 nan 0.000 0.409 227 V N 1.081 120.954 119.914 -0.069 0.000 2.295 227 V HA -0.297 3.824 4.120 0.001 0.000 0.246 227 V C 2.768 178.807 176.094 -0.093 0.000 1.049 227 V CA 1.914 64.155 62.300 -0.097 0.000 1.024 227 V CB -1.041 30.684 31.823 -0.163 0.000 0.648 227 V HN 0.495 nan 8.190 nan 0.000 0.447 228 A N 0.270 123.029 122.820 -0.101 0.000 1.869 228 A HA -0.279 4.041 4.320 0.001 0.000 0.218 228 A C 2.343 179.878 177.584 -0.083 0.000 1.203 228 A CA 2.121 54.102 52.037 -0.094 0.000 0.638 228 A CB -0.559 18.392 19.000 -0.082 0.000 0.831 228 A HN 0.422 nan 8.150 nan 0.000 0.450 229 R N -1.089 119.373 120.500 -0.063 0.000 2.081 229 R HA -0.127 4.213 4.340 0.001 0.000 0.235 229 R C 2.165 178.455 176.300 -0.017 0.000 1.131 229 R CA 1.474 57.546 56.100 -0.047 0.000 0.960 229 R CB -1.334 28.940 30.300 -0.043 0.000 0.856 229 R HN 0.879 nan 8.270 nan 0.000 0.436 230 H N 0.587 119.605 119.070 -0.087 0.000 2.390 230 H HA -0.150 4.407 4.556 0.001 0.000 0.298 230 H C 1.063 176.333 175.328 -0.097 0.000 1.106 230 H CA 1.908 57.911 56.048 -0.075 0.000 1.297 230 H CB 0.261 29.971 29.762 -0.087 0.000 1.375 230 H HN 0.354 nan 8.280 nan 0.000 0.509 231 C N -1.058 118.110 119.300 -0.221 0.000 2.668 231 C HA 0.642 5.103 4.460 0.001 0.000 0.301 231 C C 1.560 176.372 174.990 -0.297 0.000 1.351 231 C CA 0.167 58.956 59.018 -0.381 0.000 1.757 231 C CB -0.381 27.032 27.740 -0.546 0.000 2.179 231 C HN 0.730 nan 8.230 nan 0.000 0.586 232 G N 1.117 109.827 108.800 -0.151 0.000 2.157 232 G HA2 -0.182 3.779 3.960 0.001 0.000 0.239 232 G HA3 -0.182 3.779 3.960 0.001 0.000 0.239 232 G C -0.114 174.776 174.900 -0.016 0.000 0.982 232 G CA 0.178 45.241 45.100 -0.061 0.000 0.650 232 G HN 0.656 nan 8.290 nan 0.000 0.527 233 L N 0.075 121.282 121.223 -0.026 0.000 2.472 233 L HA 0.458 4.799 4.340 0.001 0.000 0.260 233 L C 1.296 178.165 176.870 -0.003 0.000 1.209 233 L CA -0.647 54.199 54.840 0.009 0.000 0.817 233 L CB 0.490 42.556 42.059 0.011 0.000 1.106 233 L HN 0.286 nan 8.230 nan 0.000 0.479 234 R N 0.872 121.385 120.500 0.022 0.000 2.349 234 R HA 0.591 4.932 4.340 0.001 0.000 0.299 234 R C -1.521 174.806 176.300 0.044 0.000 1.027 234 R CA -0.456 55.665 56.100 0.036 0.000 0.958 234 R CB 1.281 31.623 30.300 0.069 0.000 1.047 234 R HN 0.439 nan 8.270 nan 0.000 0.468 235 V N 6.070 126.005 119.914 0.034 0.000 2.588 235 V HA 0.573 4.693 4.120 0.001 0.000 0.304 235 V C -0.767 175.425 176.094 0.164 0.000 1.042 235 V CA -0.666 61.632 62.300 -0.004 0.000 0.877 235 V CB 1.364 33.079 31.823 -0.180 0.000 0.996 235 V HN 0.787 nan 8.190 nan 0.000 0.425 236 F N 1.728 121.651 119.950 -0.045 0.000 2.643 236 F HA 1.048 5.575 4.527 0.001 0.000 0.314 236 F C -0.024 175.717 175.800 -0.098 0.000 1.096 236 F CA -0.450 57.529 58.000 -0.035 0.000 0.953 236 F CB 1.971 40.924 39.000 -0.078 0.000 1.345 236 F HN 0.780 nan 8.300 nan 0.000 0.468 237 G N 0.357 109.021 108.800 -0.226 0.000 2.663 237 G HA2 0.699 4.660 3.960 0.001 0.000 0.299 237 G HA3 0.699 4.660 3.960 0.001 0.000 0.299 237 G C -2.488 171.908 174.900 -0.839 0.000 1.372 237 G CA -1.000 43.834 45.100 -0.444 0.000 0.781 237 G HN 0.656 nan 8.290 nan 0.000 0.491 238 F N -0.598 119.342 119.950 -0.018 0.000 2.631 238 F HA 0.690 5.217 4.527 0.000 0.000 0.308 238 F C 0.152 175.931 175.800 -0.035 0.000 1.097 238 F CA -0.799 57.201 58.000 -0.001 0.000 0.952 238 F CB 2.733 41.770 39.000 0.062 0.000 1.307 238 F HN 0.350 nan 8.300 nan 0.000 0.450 239 S N 2.086 117.890 115.700 0.173 0.000 2.478 239 S HA 0.536 5.006 4.470 0.001 0.000 0.312 239 S C -1.333 173.325 174.600 0.097 0.000 1.094 239 S CA -0.496 57.783 58.200 0.132 0.000 1.081 239 S CB 1.526 64.832 63.200 0.176 0.000 1.007 239 S HN 0.502 nan 8.310 nan 0.000 0.475 240 L N 5.319 126.596 121.223 0.090 0.000 2.283 240 L HA 0.416 4.756 4.340 0.001 0.000 0.287 240 L C -0.637 176.263 176.870 0.050 0.000 1.073 240 L CA -0.266 54.600 54.840 0.044 0.000 0.822 240 L CB -0.123 41.968 42.059 0.052 0.000 1.186 240 L HN 0.479 nan 8.230 nan 0.000 0.436 241 I N 5.725 126.302 120.570 0.011 0.000 2.576 241 I HA 0.020 4.190 4.170 0.001 0.000 0.288 241 I C 1.483 177.623 176.117 0.040 0.000 1.126 241 I CA 0.403 61.730 61.300 0.045 0.000 1.362 241 I CB -0.251 37.770 38.000 0.035 0.000 1.419 241 I HN 0.785 nan 8.210 nan 0.000 0.533 242 T N 2.128 116.711 114.554 0.049 0.000 3.060 242 T HA 0.124 4.475 4.350 0.001 0.000 0.249 242 T C 0.514 175.217 174.700 0.005 0.000 1.079 242 T CA -0.258 61.861 62.100 0.031 0.000 1.013 242 T CB -0.103 68.791 68.868 0.044 0.000 0.975 242 T HN 0.679 nan 8.240 nan 0.000 0.518 243 N N 0.017 118.717 118.700 0.000 0.000 2.710 243 N HA 0.175 4.915 4.740 0.001 0.000 0.257 243 N C -2.011 173.485 175.510 -0.024 0.000 1.140 243 N CA -0.805 52.220 53.050 -0.041 0.000 0.953 243 N CB 1.520 39.936 38.487 -0.119 0.000 1.664 243 N HN 0.045 nan 8.380 nan 0.000 0.497 244 K N 0.996 121.377 120.400 -0.032 0.000 2.227 244 K HA 0.314 4.634 4.320 0.001 0.000 0.280 244 K C 0.334 176.895 176.600 -0.066 0.000 1.041 244 K CA -0.811 55.462 56.287 -0.024 0.000 0.905 244 K CB 1.814 34.304 32.500 -0.018 0.000 1.068 244 K HN 0.506 nan 8.250 nan 0.000 0.470 245 V N 1.668 121.541 119.914 -0.068 0.000 2.583 245 V HA 0.210 4.330 4.120 0.001 0.000 0.287 245 V C 0.362 176.397 176.094 -0.099 0.000 1.051 245 V CA -0.894 61.348 62.300 -0.098 0.000 1.010 245 V CB 0.373 32.146 31.823 -0.082 0.000 0.988 245 V HN 0.478 nan 8.190 nan 0.000 0.478 246 I N 6.527 127.030 120.570 -0.112 0.000 2.671 246 I HA 0.037 4.208 4.170 0.001 0.000 0.285 246 I C 0.860 176.895 176.117 -0.137 0.000 1.148 246 I CA 0.587 61.819 61.300 -0.113 0.000 1.386 246 I CB 0.264 38.200 38.000 -0.107 0.000 1.406 246 I HN 1.047 nan 8.210 nan 0.000 0.540 247 M N 3.758 123.274 119.600 -0.140 0.000 2.346 247 M HA 0.346 4.826 4.480 0.001 0.000 0.280 247 M C -0.915 175.255 176.300 -0.217 0.000 1.075 247 M CA -0.094 55.109 55.300 -0.163 0.000 0.989 247 M CB 0.245 32.774 32.600 -0.119 0.000 1.447 247 M HN 0.507 nan 8.290 nan 0.000 0.511 248 D N -1.954 118.296 120.400 -0.250 0.000 2.639 248 D HA 0.213 4.853 4.640 0.001 0.000 0.271 248 D C -0.453 175.686 176.300 -0.268 0.000 1.254 248 D CA -0.744 53.075 54.000 -0.302 0.000 0.810 248 D CB 0.268 40.995 40.800 -0.122 0.000 1.351 248 D HN 0.088 nan 8.370 nan 0.000 0.427 249 Y N -0.393 119.901 120.300 -0.011 0.000 2.448 249 Y HA 0.103 4.653 4.550 0.000 0.000 0.289 249 Y C 1.744 177.639 175.900 -0.009 0.000 1.114 249 Y CA 0.540 58.634 58.100 -0.010 0.000 1.235 249 Y CB 0.134 38.590 38.460 -0.007 0.000 1.045 249 Y HN 0.373 nan 8.280 nan 0.000 0.554 250 E N 0.319 120.590 120.200 0.119 0.000 2.028 250 E HA -0.138 4.212 4.350 0.001 0.000 0.191 250 E C 1.080 177.704 176.600 0.041 0.000 0.988 250 E CA 0.878 57.319 56.400 0.068 0.000 0.799 250 E CB -0.422 29.304 29.700 0.043 0.000 0.755 250 E HN 0.059 nan 8.360 nan 0.000 0.447 251 S N 0.328 116.039 115.700 0.017 0.000 3.298 251 S HA -0.154 4.317 4.470 0.001 0.000 0.389 251 S C 0.683 175.287 174.600 0.006 0.000 1.186 251 S CA -0.095 58.104 58.200 -0.001 0.000 1.034 251 S CB -0.017 63.167 63.200 -0.026 0.000 0.735 251 S HN 0.331 nan 8.310 nan 0.000 0.510 252 L N 4.583 125.809 121.223 0.004 0.000 2.554 252 L HA 0.280 4.620 4.340 0.001 0.000 0.225 252 L C 0.563 177.431 176.870 -0.003 0.000 1.104 252 L CA -0.023 54.822 54.840 0.008 0.000 0.866 252 L CB -0.051 42.013 42.059 0.010 0.000 1.047 252 L HN 0.665 nan 8.230 nan 0.000 0.468 253 E N 1.263 121.454 120.200 -0.015 0.000 2.390 253 E HA 0.196 4.546 4.350 0.001 0.000 0.261 253 E C -0.815 175.759 176.600 -0.042 0.000 1.076 253 E CA -0.027 56.357 56.400 -0.027 0.000 0.905 253 E CB 0.766 30.447 29.700 -0.031 0.000 0.984 253 E HN 0.165 nan 8.360 nan 0.000 0.427 254 K N 0.011 120.379 120.400 -0.053 0.000 2.469 254 K HA 0.573 4.894 4.320 0.001 0.000 0.254 254 K C -0.995 175.523 176.600 -0.137 0.000 0.939 254 K CA -0.885 55.356 56.287 -0.076 0.000 0.812 254 K CB 2.403 34.883 32.500 -0.034 0.000 1.301 254 K HN 0.619 nan 8.250 nan 0.000 0.433 255 A N 2.288 124.956 122.820 -0.253 0.000 2.450 255 A HA 0.314 4.634 4.320 0.001 0.000 0.255 255 A C -0.594 176.760 177.584 -0.383 0.000 1.096 255 A CA -0.113 51.613 52.037 -0.518 0.000 0.778 255 A CB -0.521 17.845 19.000 -1.058 0.000 1.031 255 A HN 0.850 nan 8.150 nan 0.000 0.494 256 N N 0.548 119.116 118.700 -0.221 0.000 2.357 256 N HA 0.538 5.279 4.740 0.001 0.000 0.284 256 N C 0.666 176.291 175.510 0.192 0.000 1.236 256 N CA -0.279 52.830 53.050 0.098 0.000 0.774 256 N CB 1.172 39.690 38.487 0.051 0.000 1.534 256 N HN 0.287 nan 8.380 nan 0.000 0.478 257 G N -0.693 108.261 108.800 0.257 0.000 2.534 257 G HA2 -0.177 3.783 3.960 0.001 0.000 0.217 257 G HA3 -0.177 3.783 3.960 0.001 0.000 0.217 257 G C 0.715 175.676 174.900 0.102 0.000 1.128 257 G CA 0.411 45.621 45.100 0.183 0.000 0.784 257 G HN 0.649 nan 8.290 nan 0.000 0.542 258 E N 0.950 121.196 120.200 0.076 0.000 2.028 258 E HA -0.099 4.251 4.350 0.001 0.000 0.190 258 E C 2.010 178.631 176.600 0.035 0.000 0.984 258 E CA 0.676 57.103 56.400 0.046 0.000 0.800 258 E CB -0.474 29.246 29.700 0.034 0.000 0.758 258 E HN 0.533 nan 8.360 nan 0.000 0.448 259 E N 1.162 121.375 120.200 0.022 0.000 2.150 259 E HA -0.111 4.239 4.350 0.001 0.000 0.193 259 E C 2.204 178.815 176.600 0.018 0.000 0.985 259 E CA 0.723 57.126 56.400 0.006 0.000 0.814 259 E CB 0.261 29.947 29.700 -0.024 0.000 0.752 259 E HN 0.022 nan 8.360 nan 0.000 0.466 260 V N 1.279 121.216 119.914 0.039 0.000 2.261 260 V HA -0.275 3.845 4.120 0.001 0.000 0.246 260 V C 2.504 178.636 176.094 0.063 0.000 1.047 260 V CA 1.419 63.758 62.300 0.065 0.000 1.015 260 V CB -0.505 31.391 31.823 0.123 0.000 0.642 260 V HN 0.271 nan 8.190 nan 0.000 0.446 261 L N 0.269 121.529 121.223 0.063 0.000 1.976 261 L HA -0.130 4.210 4.340 0.001 0.000 0.209 261 L C 2.567 179.462 176.870 0.041 0.000 1.071 261 L CA 1.806 56.679 54.840 0.054 0.000 0.746 261 L CB -0.715 41.375 42.059 0.051 0.000 0.890 261 L HN 0.340 nan 8.230 nan 0.000 0.432 262 A N -0.336 122.504 122.820 0.034 0.000 2.248 262 A HA 0.078 4.399 4.320 0.001 0.000 0.210 262 A C 1.675 179.273 177.584 0.023 0.000 1.174 262 A CA 0.988 53.041 52.037 0.026 0.000 0.750 262 A CB -0.647 18.365 19.000 0.021 0.000 0.780 262 A HN 0.361 nan 8.150 nan 0.000 0.478 263 A N -0.016 122.820 122.820 0.027 0.000 3.019 263 A HA 0.519 4.839 4.320 0.001 0.000 0.262 263 A C 1.360 178.962 177.584 0.031 0.000 1.509 263 A CA 0.396 52.449 52.037 0.026 0.000 1.159 263 A CB -1.027 17.988 19.000 0.024 0.000 1.042 263 A HN 0.504 nan 8.150 nan 0.000 0.641 264 G N 1.042 109.860 108.800 0.030 0.000 2.751 264 G HA2 0.297 4.258 3.960 0.001 0.000 0.187 264 G HA3 0.297 4.258 3.960 0.001 0.000 0.187 264 G C 0.611 175.525 174.900 0.024 0.000 1.733 264 G CA 0.499 45.616 45.100 0.029 0.000 0.898 264 G HN 1.059 nan 8.290 nan 0.000 0.408 265 K N -2.372 118.040 120.400 0.020 0.000 1.903 265 K HA -0.283 4.037 4.320 0.001 0.000 0.489 265 K C 1.099 177.709 176.600 0.017 0.000 1.748 265 K CA 1.549 57.846 56.287 0.017 0.000 0.898 265 K CB -1.330 31.178 32.500 0.014 0.000 1.381 265 K HN 0.301 nan 8.250 nan 0.000 0.745 266 Q N -0.935 118.873 119.800 0.014 0.000 2.234 266 Q HA -0.156 4.185 4.340 0.001 0.000 0.206 266 Q C 2.300 178.312 176.000 0.020 0.000 0.980 266 Q CA 2.260 58.070 55.803 0.013 0.000 0.869 266 Q CB -0.456 28.286 28.738 0.007 0.000 0.912 266 Q HN 0.626 nan 8.270 nan 0.000 0.436 267 A N 0.919 123.753 122.820 0.023 0.000 1.968 267 A HA 0.055 4.375 4.320 0.001 0.000 0.217 267 A C 2.306 179.909 177.584 0.032 0.000 1.169 267 A CA 1.503 53.557 52.037 0.028 0.000 0.638 267 A CB -0.377 18.635 19.000 0.021 0.000 0.812 267 A HN 0.364 nan 8.150 nan 0.000 0.446 268 A N -0.903 121.935 122.820 0.030 0.000 1.898 268 A HA -0.073 4.247 4.320 0.001 0.000 0.214 268 A C 2.077 179.683 177.584 0.037 0.000 1.183 268 A CA 1.393 53.450 52.037 0.034 0.000 0.622 268 A CB -0.505 18.515 19.000 0.033 0.000 0.824 268 A HN 0.547 nan 8.150 nan 0.000 0.444 269 Q N -0.413 119.406 119.800 0.031 0.000 2.112 269 Q HA -0.257 4.083 4.340 0.001 0.000 0.206 269 Q C 2.157 178.183 176.000 0.042 0.000 0.987 269 Q CA 1.964 57.786 55.803 0.031 0.000 0.858 269 Q CB -0.162 28.588 28.738 0.021 0.000 0.905 269 Q HN 0.462 nan 8.270 nan 0.000 0.420 270 K N 0.999 121.426 120.400 0.045 0.000 2.034 270 K HA -0.176 4.145 4.320 0.001 0.000 0.214 270 K C 1.740 178.411 176.600 0.120 0.000 1.051 270 K CA 1.427 57.754 56.287 0.066 0.000 0.931 270 K CB -0.807 31.738 32.500 0.076 0.000 0.715 270 K HN 0.213 nan 8.250 nan 0.000 0.446 271 L N 0.983 122.264 121.223 0.096 0.000 2.046 271 L HA -0.196 4.144 4.340 0.001 0.000 0.208 271 L C 2.101 179.030 176.870 0.098 0.000 1.077 271 L CA 1.968 56.867 54.840 0.098 0.000 0.747 271 L CB -0.619 41.467 42.059 0.045 0.000 0.896 271 L HN 0.419 nan 8.230 nan 0.000 0.432 272 E N -0.582 119.658 120.200 0.067 0.000 2.049 272 E HA -0.342 4.008 4.350 0.001 0.000 0.198 272 E C 1.957 178.597 176.600 0.066 0.000 1.007 272 E CA 1.544 57.974 56.400 0.050 0.000 0.809 272 E CB -0.331 29.391 29.700 0.036 0.000 0.749 272 E HN 0.592 nan 8.360 nan 0.000 0.450 273 Q N 0.603 120.454 119.800 0.086 0.000 2.084 273 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 273 Q C 2.096 178.188 176.000 0.153 0.000 0.978 273 Q CA 1.035 56.892 55.803 0.090 0.000 0.844 273 Q CB -0.223 28.556 28.738 0.068 0.000 0.898 273 Q HN 0.321 nan 8.270 nan 0.000 0.426 274 F N 0.347 120.305 119.950 0.013 0.000 2.091 274 F HA -0.283 4.244 4.527 0.001 0.000 0.299 274 F C 2.091 177.892 175.800 0.002 0.000 1.103 274 F CA 1.332 59.348 58.000 0.026 0.000 1.228 274 F CB -0.002 39.018 39.000 0.033 0.000 0.984 274 F HN -0.063 nan 8.300 nan 0.000 0.477 275 V N -0.635 119.254 119.914 -0.042 0.000 2.343 275 V HA -0.311 3.810 4.120 0.001 0.000 0.247 275 V C 2.531 178.602 176.094 -0.038 0.000 1.051 275 V CA 2.017 64.252 62.300 -0.107 0.000 1.036 275 V CB -0.698 31.098 31.823 -0.046 0.000 0.654 275 V HN 0.519 nan 8.190 nan 0.000 0.451 276 S N -0.291 115.411 115.700 0.003 0.000 2.370 276 S HA -0.192 4.278 4.470 0.001 0.000 0.226 276 S C 1.924 176.537 174.600 0.021 0.000 1.033 276 S CA 1.927 60.139 58.200 0.018 0.000 1.011 276 S CB -0.407 62.810 63.200 0.029 0.000 0.852 276 S HN 0.500 nan 8.310 nan 0.000 0.457 277 I N 1.375 121.960 120.570 0.025 0.000 2.163 277 I HA -0.159 4.011 4.170 0.001 0.000 0.243 277 I C 2.297 178.414 176.117 0.000 0.000 1.085 277 I CA 0.669 61.984 61.300 0.026 0.000 1.347 277 I CB -0.397 37.640 38.000 0.062 0.000 1.044 277 I HN 0.300 nan 8.210 nan 0.000 0.408 278 L N -0.139 121.049 121.223 -0.058 0.000 2.034 278 L HA -0.311 4.029 4.340 0.001 0.000 0.217 278 L C 2.575 179.465 176.870 0.034 0.000 1.077 278 L CA 2.065 56.878 54.840 -0.044 0.000 0.769 278 L CB -1.090 40.963 42.059 -0.010 0.000 0.890 278 L HN 0.300 nan 8.230 nan 0.000 0.435 279 M N -0.921 118.711 119.600 0.053 0.000 2.128 279 M HA -0.280 4.201 4.480 0.001 0.000 0.253 279 M C 2.311 178.642 176.300 0.051 0.000 1.079 279 M CA 2.174 57.513 55.300 0.065 0.000 1.082 279 M CB -1.693 30.940 32.600 0.054 0.000 1.335 279 M HN 0.368 nan 8.290 nan 0.000 0.401 280 A N -1.116 121.724 122.820 0.033 0.000 2.019 280 A HA -0.075 4.246 4.320 0.001 0.000 0.219 280 A C 2.282 179.876 177.584 0.016 0.000 1.164 280 A CA 1.869 53.921 52.037 0.025 0.000 0.644 280 A CB -0.648 18.364 19.000 0.020 0.000 0.805 280 A HN 0.548 nan 8.150 nan 0.000 0.449 281 S N -0.528 115.175 115.700 0.005 0.000 2.603 281 S HA 0.197 4.667 4.470 0.001 0.000 0.220 281 S C 0.481 175.073 174.600 -0.013 0.000 0.967 281 S CA -0.027 58.163 58.200 -0.016 0.000 0.920 281 S CB -0.320 62.846 63.200 -0.057 0.000 0.773 281 S HN 0.483 nan 8.310 nan 0.000 0.529 282 I N 4.207 124.792 120.570 0.025 0.000 2.337 282 I HA 0.197 4.367 4.170 0.001 0.000 0.291 282 I C -2.222 173.917 176.117 0.036 0.000 1.046 282 I CA -2.346 58.982 61.300 0.046 0.000 1.324 282 I CB 0.825 38.886 38.000 0.101 0.000 1.409 282 I HN -0.061 nan 8.210 nan 0.000 0.494 283 P HA 0.156 nan 4.420 nan 0.000 0.271 283 P C -0.391 176.928 177.300 0.033 0.000 1.216 283 P CA -0.296 62.819 63.100 0.024 0.000 0.771 283 P CB 0.816 32.527 31.700 0.018 0.000 0.864 284 L N 0.000 121.242 121.223 0.032 0.000 2.949 284 L HA 0.000 4.340 4.340 0.001 0.000 0.249 284 L CA 0.000 54.862 54.840 0.036 0.000 0.813 284 L CB 0.000 42.081 42.059 0.036 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502