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 3krp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKXX XXXXXXXXXX XXXXKTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN 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 0.000 176.167 176.300 -0.221 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 F N 1.600 121.576 119.950 0.044 0.000 2.408 2 F HA 0.441 4.967 4.527 -0.001 0.000 0.344 2 F C 0.299 176.148 175.800 0.083 0.000 1.112 2 F CA 0.538 58.574 58.000 0.059 0.000 1.096 2 F CB 0.955 39.981 39.000 0.044 0.000 1.129 2 F HN 0.865 nan 8.300 nan 0.000 0.486 3 D N 3.042 123.611 120.400 0.283 0.000 2.990 3 D HA -0.285 4.354 4.640 -0.001 0.000 0.245 3 D C 0.280 176.703 176.300 0.205 0.000 1.120 3 D CA 0.384 54.508 54.000 0.206 0.000 0.838 3 D CB -1.247 39.654 40.800 0.167 0.000 1.000 3 D HN 0.434 nan 8.370 nan 0.000 0.420 4 F N 1.245 121.242 119.950 0.078 0.000 2.206 4 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 4 F C 1.789 177.641 175.800 0.086 0.000 1.090 4 F CA 1.593 59.627 58.000 0.057 0.000 1.323 4 F CB 0.122 39.132 39.000 0.017 0.000 1.028 4 F HN 0.136 nan 8.300 nan 0.000 0.492 5 D N 0.338 120.610 120.400 -0.214 0.000 2.117 5 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 5 D C 2.493 178.672 176.300 -0.203 0.000 0.982 5 D CA 1.523 55.336 54.000 -0.311 0.000 0.828 5 D CB -0.967 39.769 40.800 -0.107 0.000 0.967 5 D HN 0.455 nan 8.370 nan 0.000 0.464 6 G N 0.197 108.958 108.800 -0.065 0.000 2.440 6 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 6 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 6 G C 1.558 176.433 174.900 -0.042 0.000 1.154 6 G CA 0.796 45.877 45.100 -0.032 0.000 0.767 6 G HN 0.271 nan 8.290 nan 0.000 0.552 7 Y N 0.970 121.188 120.300 -0.137 0.000 2.049 7 Y HA -0.189 4.360 4.550 -0.001 0.000 0.277 7 Y C 2.913 178.703 175.900 -0.184 0.000 1.143 7 Y CA 2.144 60.172 58.100 -0.120 0.000 1.115 7 Y CB -0.187 38.231 38.460 -0.070 0.000 0.975 7 Y HN 0.079 nan 8.280 nan 0.000 0.487 8 M N -0.558 118.874 119.600 -0.280 0.000 2.144 8 M HA -0.206 4.273 4.480 -0.001 0.000 0.260 8 M C 2.224 178.349 176.300 -0.292 0.000 1.067 8 M CA 1.387 56.473 55.300 -0.356 0.000 1.095 8 M CB -1.446 30.858 32.600 -0.495 0.000 1.365 8 M HN 0.477 nan 8.290 nan 0.000 0.406 9 L N 0.064 121.142 121.223 -0.241 0.000 2.093 9 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 9 L C 2.538 179.308 176.870 -0.166 0.000 1.085 9 L CA 1.715 56.452 54.840 -0.172 0.000 0.755 9 L CB -0.516 41.467 42.059 -0.126 0.000 0.904 9 L HN 0.177 nan 8.230 nan 0.000 0.435 10 R N -0.686 119.697 120.500 -0.194 0.000 2.070 10 R HA -0.134 4.206 4.340 -0.001 0.000 0.233 10 R C 2.220 178.392 176.300 -0.213 0.000 1.137 10 R CA 1.314 57.305 56.100 -0.182 0.000 0.945 10 R CB -0.253 29.932 30.300 -0.191 0.000 0.845 10 R HN 0.205 nan 8.270 nan 0.000 0.430 11 K N 0.487 120.694 120.400 -0.322 0.000 2.044 11 K HA -0.146 4.174 4.320 -0.001 0.000 0.210 11 K C 2.049 178.542 176.600 -0.178 0.000 1.049 11 K CA 1.666 57.783 56.287 -0.283 0.000 0.927 11 K CB -0.595 31.680 32.500 -0.375 0.000 0.713 11 K HN 0.200 nan 8.250 nan 0.000 0.443 12 A N 1.828 124.547 122.820 -0.169 0.000 1.908 12 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 12 A C 2.193 179.722 177.584 -0.093 0.000 1.181 12 A CA 1.806 53.772 52.037 -0.118 0.000 0.627 12 A CB -0.346 18.585 19.000 -0.114 0.000 0.818 12 A HN 0.290 nan 8.150 nan 0.000 0.445 13 K N 0.114 120.456 120.400 -0.096 0.000 1.973 13 K HA -0.151 4.168 4.320 -0.001 0.000 0.212 13 K C 2.512 179.074 176.600 -0.064 0.000 1.047 13 K CA 1.782 58.026 56.287 -0.073 0.000 0.937 13 K CB -0.410 32.048 32.500 -0.070 0.000 0.721 13 K HN 0.657 nan 8.250 nan 0.000 0.440 14 S N 0.958 116.614 115.700 -0.073 0.000 2.392 14 S HA -0.171 4.299 4.470 -0.001 0.000 0.232 14 S C 2.157 176.729 174.600 -0.047 0.000 1.041 14 S CA 1.747 59.911 58.200 -0.059 0.000 1.026 14 S CB -0.838 62.320 63.200 -0.070 0.000 0.845 14 S HN 0.069 nan 8.310 nan 0.000 0.465 15 V N 3.040 122.921 119.914 -0.056 0.000 2.323 15 V HA -0.115 4.005 4.120 -0.001 0.000 0.244 15 V C 2.549 178.623 176.094 -0.033 0.000 1.041 15 V CA 1.847 64.123 62.300 -0.041 0.000 1.025 15 V CB -0.962 30.831 31.823 -0.051 0.000 0.656 15 V HN 0.497 nan 8.190 nan 0.000 0.451 16 N N 0.316 118.992 118.700 -0.041 0.000 2.149 16 N HA -0.193 4.547 4.740 -0.001 0.000 0.188 16 N C 1.812 177.304 175.510 -0.029 0.000 1.019 16 N CA 1.252 54.280 53.050 -0.036 0.000 0.857 16 N CB -0.300 38.163 38.487 -0.041 0.000 0.997 16 N HN 0.329 nan 8.380 nan 0.000 0.426 17 K N 1.207 121.590 120.400 -0.028 0.000 2.026 17 K HA 0.061 4.381 4.320 -0.001 0.000 0.208 17 K C 1.891 178.484 176.600 -0.012 0.000 1.048 17 K CA 1.279 57.553 56.287 -0.021 0.000 0.929 17 K CB -0.619 31.869 32.500 -0.021 0.000 0.713 17 K HN 0.150 nan 8.250 nan 0.000 0.439 18 A N 0.260 123.076 122.820 -0.006 0.000 1.930 18 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 18 A C 2.197 179.780 177.584 -0.001 0.000 1.175 18 A CA 1.298 53.342 52.037 0.012 0.000 0.627 18 A CB -0.601 18.416 19.000 0.028 0.000 0.815 18 A HN 0.277 nan 8.150 nan 0.000 0.443 19 L N -0.786 120.427 121.223 -0.017 0.000 2.046 19 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 19 L C 2.683 179.530 176.870 -0.038 0.000 1.077 19 L CA 1.813 56.634 54.840 -0.033 0.000 0.747 19 L CB -0.379 41.662 42.059 -0.030 0.000 0.896 19 L HN 0.590 nan 8.230 nan 0.000 0.432 20 E N 0.516 120.698 120.200 -0.029 0.000 2.058 20 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 20 E C 2.022 178.607 176.600 -0.026 0.000 0.997 20 E CA 1.707 58.090 56.400 -0.028 0.000 0.801 20 E CB -0.164 29.523 29.700 -0.022 0.000 0.746 20 E HN 0.366 nan 8.360 nan 0.000 0.450 21 A N 1.391 124.203 122.820 -0.013 0.000 1.834 21 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 21 A C 2.601 180.185 177.584 0.000 0.000 1.203 21 A CA 2.874 54.912 52.037 0.002 0.000 0.621 21 A CB -1.627 17.386 19.000 0.022 0.000 0.841 21 A HN 0.501 nan 8.150 nan 0.000 0.446 22 A N -1.108 121.707 122.820 -0.009 0.000 1.909 22 A HA -0.073 4.247 4.320 -0.001 0.000 0.221 22 A C 1.169 178.724 177.584 -0.048 0.000 1.223 22 A CA 2.038 54.058 52.037 -0.028 0.000 0.658 22 A CB -1.073 17.798 19.000 -0.215 0.000 0.831 22 A HN 0.742 nan 8.150 nan 0.000 0.462 23 V N 1.737 121.583 119.914 -0.115 0.000 2.257 23 V HA 0.235 4.354 4.120 -0.001 0.000 0.269 23 V C -0.475 175.560 176.094 -0.099 0.000 1.040 23 V CA -0.580 61.606 62.300 -0.190 0.000 0.813 23 V CB 0.817 32.512 31.823 -0.213 0.000 1.065 23 V HN 0.469 nan 8.190 nan 0.000 0.457 24 Q N 3.005 122.751 119.800 -0.090 0.000 2.227 24 Q HA 0.516 4.856 4.340 -0.001 0.000 0.245 24 Q C -0.002 175.922 176.000 -0.126 0.000 0.926 24 Q CA -0.701 55.051 55.803 -0.084 0.000 0.895 24 Q CB 1.796 30.488 28.738 -0.078 0.000 1.230 24 Q HN 0.455 nan 8.270 nan 0.000 0.450 25 M N 2.028 121.565 119.600 -0.105 0.000 2.252 25 M HA 0.088 4.567 4.480 -0.001 0.000 0.333 25 M C 0.197 176.338 176.300 -0.265 0.000 1.111 25 M CA 1.003 56.224 55.300 -0.131 0.000 1.140 25 M CB -0.252 32.309 32.600 -0.066 0.000 1.538 25 M HN 0.609 nan 8.290 nan 0.000 0.448 26 K N 0.584 120.741 120.400 -0.405 0.000 2.931 26 K HA 0.267 4.587 4.320 -0.001 0.000 0.292 26 K C -1.396 174.996 176.600 -0.347 0.000 1.077 26 K CA -0.925 55.112 56.287 -0.417 0.000 0.829 26 K CB 0.794 32.996 32.500 -0.497 0.000 1.488 26 K HN 0.369 nan 8.250 nan 0.000 0.358 27 E N 2.316 122.416 120.200 -0.166 0.000 2.415 27 E HA 0.132 4.482 4.350 -0.001 0.000 0.263 27 E C -1.993 174.642 176.600 0.057 0.000 0.995 27 E CA -1.272 55.106 56.400 -0.037 0.000 0.915 27 E CB 0.260 29.945 29.700 -0.025 0.000 0.951 27 E HN 0.389 nan 8.360 nan 0.000 0.449 28 P HA 0.127 nan 4.420 nan 0.000 0.282 28 P C 0.814 178.183 177.300 0.116 0.000 1.262 28 P CA -0.196 62.950 63.100 0.077 0.000 0.773 28 P CB 0.880 32.608 31.700 0.046 0.000 0.879 29 L N 2.143 123.394 121.223 0.047 0.000 2.129 29 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 29 L C 2.403 179.282 176.870 0.015 0.000 1.087 29 L CA 1.700 56.560 54.840 0.033 0.000 0.757 29 L CB -0.714 41.350 42.059 0.008 0.000 0.896 29 L HN 0.437 nan 8.230 nan 0.000 0.434 30 K N -0.236 120.158 120.400 -0.010 0.000 2.155 30 K HA -0.086 4.233 4.320 -0.001 0.000 0.203 30 K C 2.065 178.541 176.600 -0.207 0.000 1.052 30 K CA 0.866 57.101 56.287 -0.087 0.000 0.948 30 K CB 0.056 32.538 32.500 -0.030 0.000 0.728 30 K HN 0.202 nan 8.250 nan 0.000 0.448 31 I N 0.615 121.102 120.570 -0.138 0.000 2.315 31 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 31 I C 1.806 177.715 176.117 -0.346 0.000 1.117 31 I CA 1.741 62.897 61.300 -0.240 0.000 1.404 31 I CB -1.099 36.764 38.000 -0.228 0.000 1.071 31 I HN 0.206 nan 8.210 nan 0.000 0.419 32 H N 0.124 119.081 119.070 -0.189 0.000 2.384 32 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 32 H C 2.154 177.356 175.328 -0.209 0.000 1.057 32 H CA 1.192 57.127 56.048 -0.188 0.000 1.370 32 H CB -0.006 29.666 29.762 -0.150 0.000 1.417 32 H HN 0.329 nan 8.280 nan 0.000 0.527 33 E N 0.276 120.409 120.200 -0.112 0.000 2.160 33 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 33 E C 2.236 178.588 176.600 -0.413 0.000 0.991 33 E CA 1.253 57.555 56.400 -0.163 0.000 0.810 33 E CB -0.009 29.628 29.700 -0.106 0.000 0.742 33 E HN 0.310 nan 8.360 nan 0.000 0.466 34 S N -0.444 114.799 115.700 -0.762 0.000 2.357 34 S HA -0.125 4.345 4.470 -0.001 0.000 0.221 34 S C 2.009 176.439 174.600 -0.284 0.000 1.031 34 S CA 1.164 58.819 58.200 -0.909 0.000 0.982 34 S CB -0.150 62.556 63.200 -0.824 0.000 0.853 34 S HN 0.299 nan 8.310 nan 0.000 0.458 35 M N 0.733 120.188 119.600 -0.242 0.000 2.073 35 M HA -0.144 4.336 4.480 -0.001 0.000 0.258 35 M C 2.507 178.767 176.300 -0.067 0.000 1.070 35 M CA 1.840 57.048 55.300 -0.153 0.000 1.103 35 M CB -0.421 32.050 32.600 -0.215 0.000 1.321 35 M HN 0.263 nan 8.290 nan 0.000 0.405 36 R N -1.057 119.415 120.500 -0.047 0.000 2.081 36 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 36 R C 2.166 178.502 176.300 0.060 0.000 1.131 36 R CA 1.858 57.957 56.100 -0.002 0.000 0.960 36 R CB -0.727 29.577 30.300 0.007 0.000 0.856 36 R HN 0.386 nan 8.270 nan 0.000 0.436 37 Y N 1.021 121.317 120.300 -0.006 0.000 2.102 37 Y HA -0.337 4.212 4.550 -0.002 0.000 0.280 37 Y C 2.324 178.248 175.900 0.039 0.000 1.178 37 Y CA 2.095 60.241 58.100 0.076 0.000 1.146 37 Y CB -0.061 38.550 38.460 0.253 0.000 0.968 37 Y HN -0.048 nan 8.280 nan 0.000 0.504 38 S N -0.735 115.061 115.700 0.160 0.000 2.439 38 S HA -0.034 4.435 4.470 -0.001 0.000 0.224 38 S C 1.669 176.247 174.600 -0.035 0.000 1.029 38 S CA 0.675 58.897 58.200 0.036 0.000 0.946 38 S CB -0.281 62.965 63.200 0.078 0.000 0.797 38 S HN 0.387 nan 8.310 nan 0.000 0.504 39 L N 1.513 122.721 121.223 -0.026 0.000 2.072 39 L HA 0.214 4.553 4.340 -0.001 0.000 0.205 39 L C 1.189 178.034 176.870 -0.041 0.000 1.079 39 L CA 1.713 56.532 54.840 -0.037 0.000 0.752 39 L CB -0.287 41.749 42.059 -0.040 0.000 0.906 39 L HN 0.245 nan 8.230 nan 0.000 0.436 40 L N -0.334 120.861 121.223 -0.047 0.000 2.728 40 L HA 0.230 4.569 4.340 -0.001 0.000 0.235 40 L C 1.881 178.708 176.870 -0.073 0.000 1.197 40 L CA 0.243 55.053 54.840 -0.050 0.000 0.992 40 L CB -0.529 41.507 42.059 -0.040 0.000 1.263 40 L HN 0.219 nan 8.230 nan 0.000 0.484 41 A N 0.214 122.977 122.820 -0.095 0.000 2.216 41 A HA 0.245 4.565 4.320 -0.001 0.000 0.214 41 A C 1.415 178.946 177.584 -0.089 0.000 1.160 41 A CA 0.687 52.645 52.037 -0.131 0.000 0.725 41 A CB -0.558 18.345 19.000 -0.161 0.000 0.784 41 A HN 0.514 nan 8.150 nan 0.000 0.472 42 G N -1.897 106.865 108.800 -0.062 0.000 3.413 42 G HA2 0.337 4.296 3.960 -0.001 0.000 0.556 42 G HA3 0.337 4.296 3.960 -0.001 0.000 0.556 42 G C 0.232 175.110 174.900 -0.037 0.000 0.870 42 G CA 0.139 45.210 45.100 -0.048 0.000 0.729 42 G HN 1.519 nan 8.290 nan 0.000 0.428 43 G N 0.868 109.652 108.800 -0.026 0.000 2.911 43 G HA2 0.671 4.630 3.960 -0.001 0.000 0.299 43 G HA3 0.671 4.630 3.960 -0.001 0.000 0.299 43 G C 0.697 175.584 174.900 -0.022 0.000 1.283 43 G CA 0.183 45.277 45.100 -0.010 0.000 0.805 43 G HN 0.615 nan 8.290 nan 0.000 0.548 44 K N -0.587 119.804 120.400 -0.016 0.000 2.217 44 K HA 0.039 4.359 4.320 -0.001 0.000 0.202 44 K C 0.561 177.122 176.600 -0.065 0.000 1.051 44 K CA 0.268 56.528 56.287 -0.045 0.000 0.952 44 K CB 0.037 32.519 32.500 -0.031 0.000 0.736 44 K HN 0.263 nan 8.250 nan 0.000 0.453 45 R N -0.445 120.025 120.500 -0.049 0.000 3.422 45 R HA -0.157 4.182 4.340 -0.001 0.000 0.267 45 R C 0.741 176.995 176.300 -0.075 0.000 1.074 45 R CA 0.403 56.468 56.100 -0.058 0.000 0.718 45 R CB -3.066 27.197 30.300 -0.062 0.000 1.157 45 R HN 0.113 nan 8.270 nan 0.000 0.440 46 V N 0.184 120.044 119.914 -0.090 0.000 2.295 46 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 46 V C 2.573 178.618 176.094 -0.082 0.000 1.049 46 V CA 2.463 64.714 62.300 -0.082 0.000 1.024 46 V CB -0.263 31.494 31.823 -0.110 0.000 0.648 46 V HN 0.420 nan 8.190 nan 0.000 0.447 47 R N -0.008 120.415 120.500 -0.128 0.000 2.073 47 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 47 R C 0.063 176.323 176.300 -0.066 0.000 1.134 47 R CA 1.940 57.972 56.100 -0.112 0.000 0.952 47 R CB -1.659 28.550 30.300 -0.152 0.000 0.850 47 R HN 0.460 nan 8.270 nan 0.000 0.433 48 P HA -0.184 nan 4.420 nan 0.000 0.217 48 P C 1.299 178.574 177.300 -0.041 0.000 1.150 48 P CA 1.110 64.183 63.100 -0.045 0.000 0.832 48 P CB -0.028 31.645 31.700 -0.044 0.000 0.787 49 M N -0.885 118.691 119.600 -0.041 0.000 2.099 49 M HA -0.103 4.376 4.480 -0.001 0.000 0.262 49 M C 1.856 178.172 176.300 0.027 0.000 1.067 49 M CA 1.831 57.120 55.300 -0.019 0.000 1.124 49 M CB -1.295 31.300 32.600 -0.008 0.000 1.353 49 M HN -0.073 nan 8.290 nan 0.000 0.410 50 L N -0.055 121.182 121.223 0.024 0.000 2.079 50 L HA -0.297 4.042 4.340 -0.001 0.000 0.210 50 L C 2.909 179.786 176.870 0.011 0.000 1.081 50 L CA 1.420 56.284 54.840 0.040 0.000 0.752 50 L CB -0.762 41.317 42.059 0.032 0.000 0.896 50 L HN 0.546 nan 8.230 nan 0.000 0.433 51 C N 0.307 119.601 119.300 -0.009 0.000 2.462 51 C HA -0.151 4.308 4.460 -0.001 0.000 0.278 51 C C 2.696 177.676 174.990 -0.017 0.000 1.253 51 C CA 0.619 59.626 59.018 -0.019 0.000 1.713 51 C CB -0.599 27.124 27.740 -0.028 0.000 2.049 51 C HN 0.421 nan 8.230 nan 0.000 0.477 52 I N 1.375 121.937 120.570 -0.014 0.000 2.226 52 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 52 I C 2.854 178.975 176.117 0.008 0.000 1.100 52 I CA 1.606 62.899 61.300 -0.011 0.000 1.374 52 I CB -0.598 37.387 38.000 -0.025 0.000 1.057 52 I HN 0.443 nan 8.210 nan 0.000 0.413 53 A N 0.789 123.629 122.820 0.033 0.000 1.902 53 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 53 A C 2.548 180.104 177.584 -0.046 0.000 1.181 53 A CA 1.924 53.989 52.037 0.047 0.000 0.623 53 A CB -0.832 18.218 19.000 0.084 0.000 0.818 53 A HN 0.439 nan 8.150 nan 0.000 0.443 54 A N -1.229 121.551 122.820 -0.066 0.000 1.933 54 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 54 A C 2.401 179.940 177.584 -0.075 0.000 1.175 54 A CA 1.698 53.668 52.037 -0.112 0.000 0.628 54 A CB -1.362 17.593 19.000 -0.076 0.000 0.814 54 A HN 0.747 nan 8.150 nan 0.000 0.444 55 C N -0.036 119.241 119.300 -0.039 0.000 2.473 55 C HA -0.095 4.364 4.460 -0.001 0.000 0.279 55 C C 2.571 177.550 174.990 -0.018 0.000 1.250 55 C CA 1.529 60.533 59.018 -0.023 0.000 1.713 55 C CB -1.325 26.405 27.740 -0.017 0.000 2.066 55 C HN 0.705 nan 8.230 nan 0.000 0.474 56 E N 0.207 120.402 120.200 -0.009 0.000 2.209 56 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 56 E C 1.863 178.459 176.600 -0.006 0.000 0.993 56 E CA 1.053 57.456 56.400 0.005 0.000 0.819 56 E CB -0.347 29.371 29.700 0.031 0.000 0.745 56 E HN 0.614 nan 8.360 nan 0.000 0.477 57 L N 1.084 122.279 121.223 -0.046 0.000 2.079 57 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 57 L C 1.778 178.647 176.870 -0.002 0.000 1.081 57 L CA 1.450 56.239 54.840 -0.084 0.000 0.752 57 L CB -0.118 41.782 42.059 -0.265 0.000 0.896 57 L HN 0.078 nan 8.230 nan 0.000 0.433 58 V N -2.497 117.425 119.914 0.013 0.000 3.023 58 V HA 0.602 4.721 4.120 -0.001 0.000 0.384 58 V C 1.170 177.267 176.094 0.004 0.000 1.289 58 V CA -0.073 62.252 62.300 0.042 0.000 1.383 58 V CB -0.910 30.952 31.823 0.065 0.000 1.388 58 V HN 0.550 nan 8.190 nan 0.000 0.551 59 G N 0.070 108.865 108.800 -0.007 0.000 2.179 59 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.257 59 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.257 59 G C 0.604 175.504 174.900 -0.000 0.000 1.010 59 G CA 0.227 45.323 45.100 -0.006 0.000 0.736 59 G HN 1.450 nan 8.290 nan 0.000 0.513 60 G N -0.825 107.975 108.800 0.000 0.000 2.599 60 G HA2 0.492 4.451 3.960 -0.001 0.000 0.264 60 G HA3 0.492 4.451 3.960 -0.001 0.000 0.264 60 G C -0.470 174.430 174.900 -0.000 0.000 1.200 60 G CA 0.360 45.458 45.100 -0.002 0.000 0.896 60 G HN 0.487 nan 8.290 nan 0.000 0.536 61 D N -1.734 118.663 120.400 -0.004 0.000 2.391 61 D HA 0.155 4.794 4.640 -0.001 0.000 0.245 61 D C 1.102 177.397 176.300 -0.008 0.000 1.069 61 D CA -0.591 53.406 54.000 -0.004 0.000 0.831 61 D CB 1.790 42.586 40.800 -0.006 0.000 1.204 61 D HN 0.479 nan 8.370 nan 0.000 0.503 62 E N 2.440 122.636 120.200 -0.007 0.000 2.130 62 E HA -0.275 4.074 4.350 -0.001 0.000 0.196 62 E C 1.256 177.846 176.600 -0.016 0.000 0.998 62 E CA 1.288 57.680 56.400 -0.013 0.000 0.806 62 E CB 0.151 29.840 29.700 -0.018 0.000 0.738 62 E HN 0.414 nan 8.360 nan 0.000 0.459 63 S N -0.640 115.051 115.700 -0.014 0.000 2.353 63 S HA -0.173 4.297 4.470 -0.001 0.000 0.222 63 S C 1.941 176.528 174.600 -0.021 0.000 1.035 63 S CA 2.031 60.222 58.200 -0.015 0.000 1.025 63 S CB -0.557 62.635 63.200 -0.013 0.000 0.902 63 S HN 0.471 nan 8.310 nan 0.000 0.440 64 T N 1.339 115.880 114.554 -0.023 0.000 2.881 64 T HA 0.059 4.408 4.350 -0.001 0.000 0.270 64 T C 1.745 176.423 174.700 -0.037 0.000 1.068 64 T CA 1.229 63.311 62.100 -0.030 0.000 1.131 64 T CB -0.361 68.493 68.868 -0.024 0.000 0.871 64 T HN 0.504 nan 8.240 nan 0.000 0.479 65 A N 0.372 123.174 122.820 -0.030 0.000 2.220 65 A HA 0.369 4.689 4.320 -0.001 0.000 0.211 65 A C 1.985 179.552 177.584 -0.028 0.000 1.176 65 A CA 0.190 52.209 52.037 -0.031 0.000 0.834 65 A CB -0.376 18.609 19.000 -0.025 0.000 0.868 65 A HN 0.332 nan 8.150 nan 0.000 0.488 66 M N 1.063 120.651 119.600 -0.019 0.000 2.106 66 M HA -0.057 4.422 4.480 -0.001 0.000 0.259 66 M C -1.148 175.172 176.300 0.033 0.000 1.068 66 M CA 1.817 57.119 55.300 0.003 0.000 1.100 66 M CB -1.145 31.463 32.600 0.013 0.000 1.351 66 M HN 0.133 nan 8.290 nan 0.000 0.404 67 P HA -0.034 nan 4.420 nan 0.000 0.216 67 P C 1.168 178.477 177.300 0.015 0.000 1.153 67 P CA 2.183 65.260 63.100 -0.038 0.000 0.848 67 P CB -0.308 31.175 31.700 -0.361 0.000 0.787 68 A N -0.128 122.663 122.820 -0.049 0.000 1.969 68 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 68 A C 2.278 179.844 177.584 -0.031 0.000 1.169 68 A CA 1.852 53.856 52.037 -0.055 0.000 0.635 68 A CB -1.563 17.398 19.000 -0.064 0.000 0.810 68 A HN 0.173 nan 8.150 nan 0.000 0.445 69 A N -0.828 121.983 122.820 -0.014 0.000 1.877 69 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 69 A C 2.310 179.893 177.584 -0.002 0.000 1.186 69 A CA 1.707 53.735 52.037 -0.015 0.000 0.620 69 A CB -1.298 17.693 19.000 -0.015 0.000 0.822 69 A HN 0.586 nan 8.150 nan 0.000 0.443 70 C N -1.079 118.241 119.300 0.034 0.000 2.429 70 C HA 0.043 4.502 4.460 -0.001 0.000 0.277 70 C C 3.326 178.333 174.990 0.027 0.000 1.262 70 C CA 0.722 59.764 59.018 0.040 0.000 1.733 70 C CB -1.403 26.383 27.740 0.076 0.000 2.010 70 C HN 0.711 nan 8.230 nan 0.000 0.483 71 A N 1.210 124.048 122.820 0.031 0.000 1.892 71 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 71 A C 2.295 179.839 177.584 -0.066 0.000 1.188 71 A CA 2.861 54.873 52.037 -0.041 0.000 0.631 71 A CB -1.027 17.902 19.000 -0.117 0.000 0.822 71 A HN 0.715 nan 8.150 nan 0.000 0.447 72 V N -2.134 117.744 119.914 -0.059 0.000 2.626 72 V HA -0.160 3.960 4.120 -0.001 0.000 0.252 72 V C 2.140 178.230 176.094 -0.007 0.000 1.067 72 V CA 2.584 64.855 62.300 -0.050 0.000 1.081 72 V CB -0.855 30.934 31.823 -0.057 0.000 0.686 72 V HN 0.535 nan 8.190 nan 0.000 0.468 73 E N 0.527 120.730 120.200 0.005 0.000 2.158 73 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 73 E C 2.046 178.679 176.600 0.055 0.000 0.982 73 E CA 1.429 57.856 56.400 0.045 0.000 0.823 73 E CB -0.437 29.277 29.700 0.023 0.000 0.766 73 E HN 0.644 nan 8.360 nan 0.000 0.468 74 M N -0.125 119.491 119.600 0.026 0.000 2.117 74 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 74 M C 1.743 178.055 176.300 0.020 0.000 1.065 74 M CA 1.023 56.337 55.300 0.024 0.000 1.114 74 M CB -0.257 32.371 32.600 0.047 0.000 1.361 74 M HN 0.178 nan 8.290 nan 0.000 0.408 75 I N -0.527 120.057 120.570 0.024 0.000 2.179 75 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 75 I C 2.468 178.625 176.117 0.067 0.000 1.088 75 I CA 1.877 63.200 61.300 0.038 0.000 1.357 75 I CB -1.753 36.264 38.000 0.028 0.000 1.051 75 I HN 0.355 nan 8.210 nan 0.000 0.409 76 H N 1.461 120.515 119.070 -0.026 0.000 2.290 76 H HA -0.160 4.395 4.556 -0.001 0.000 0.298 76 H C 2.207 177.521 175.328 -0.022 0.000 1.087 76 H CA 2.602 58.634 56.048 -0.026 0.000 1.291 76 H CB -0.378 29.360 29.762 -0.041 0.000 1.369 76 H HN 0.171 nan 8.280 nan 0.000 0.492 77 T N 0.964 115.456 114.554 -0.104 0.000 2.684 77 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 77 T C 2.047 176.654 174.700 -0.155 0.000 1.036 77 T CA 2.288 64.283 62.100 -0.175 0.000 1.148 77 T CB -0.387 68.437 68.868 -0.073 0.000 0.863 77 T HN 0.597 nan 8.240 nan 0.000 0.436 78 M N 2.143 121.673 119.600 -0.117 0.000 2.319 78 M HA 0.065 4.544 4.480 -0.001 0.000 0.265 78 M C 2.224 178.415 176.300 -0.182 0.000 1.068 78 M CA 1.847 57.038 55.300 -0.183 0.000 1.118 78 M CB -0.884 31.620 32.600 -0.160 0.000 1.395 78 M HN 0.163 nan 8.290 nan 0.000 0.435 79 S N 1.127 116.783 115.700 -0.073 0.000 2.368 79 S HA -0.053 4.416 4.470 -0.001 0.000 0.224 79 S C 1.965 176.562 174.600 -0.006 0.000 1.029 79 S CA 1.351 59.557 58.200 0.009 0.000 0.988 79 S CB -1.294 61.942 63.200 0.060 0.000 0.838 79 S HN 0.656 nan 8.310 nan 0.000 0.462 80 L N 0.298 121.460 121.223 -0.101 0.000 2.141 80 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 80 L C 2.918 179.779 176.870 -0.014 0.000 1.094 80 L CA 1.282 56.071 54.840 -0.086 0.000 0.763 80 L CB -0.601 41.324 42.059 -0.223 0.000 0.908 80 L HN 0.330 nan 8.230 nan 0.000 0.437 81 M N -1.202 118.371 119.600 -0.045 0.000 2.086 81 M HA -0.214 4.266 4.480 -0.001 0.000 0.261 81 M C 2.232 178.600 176.300 0.113 0.000 1.067 81 M CA 1.864 57.167 55.300 0.007 0.000 1.116 81 M CB -0.496 32.047 32.600 -0.094 0.000 1.348 81 M HN 0.275 nan 8.290 nan 0.000 0.407 82 H N -1.162 117.945 119.070 0.062 0.000 2.395 82 H HA -0.147 4.409 4.556 -0.001 0.000 0.299 82 H C 1.713 177.074 175.328 0.055 0.000 1.070 82 H CA 1.004 57.085 56.048 0.056 0.000 1.356 82 H CB 0.057 29.844 29.762 0.042 0.000 1.401 82 H HN 0.350 nan 8.280 nan 0.000 0.524 83 D N 0.524 121.034 120.400 0.182 0.000 2.123 83 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 83 D C 1.386 177.759 176.300 0.120 0.000 0.992 83 D CA 1.280 55.355 54.000 0.125 0.000 0.833 83 D CB -0.150 40.708 40.800 0.097 0.000 0.954 83 D HN 0.255 nan 8.370 nan 0.000 0.455 84 D N -0.325 120.167 120.400 0.153 0.000 2.378 84 D HA -0.017 4.622 4.640 -0.001 0.000 0.227 84 D C 0.446 176.881 176.300 0.224 0.000 1.012 84 D CA 0.054 54.177 54.000 0.205 0.000 0.905 84 D CB -0.035 40.909 40.800 0.239 0.000 0.895 84 D HN 0.342 nan 8.370 nan 0.000 0.532 85 L N 1.030 122.301 121.223 0.079 0.000 2.483 85 L HA -0.008 4.331 4.340 -0.001 0.000 0.276 85 L C -0.971 175.781 176.870 -0.197 0.000 1.213 85 L CA -1.146 53.569 54.840 -0.208 0.000 0.843 85 L CB 0.315 42.318 42.059 -0.095 0.000 1.107 85 L HN -0.218 nan 8.230 nan 0.000 0.487 86 P HA -0.198 nan 4.420 nan 0.000 0.216 86 P C 1.544 178.798 177.300 -0.078 0.000 1.154 86 P CA 1.502 64.510 63.100 -0.154 0.000 0.865 86 P CB -0.029 31.573 31.700 -0.163 0.000 0.789 87 C N -4.068 115.184 119.300 -0.080 0.000 2.449 87 C HA 0.150 4.610 4.460 -0.001 0.000 0.283 87 C C 1.961 176.936 174.990 -0.026 0.000 1.453 87 C CA 0.105 59.095 59.018 -0.046 0.000 1.779 87 C CB -1.853 25.858 27.740 -0.049 0.000 1.779 87 C HN 0.093 nan 8.230 nan 0.000 0.546 88 M N 0.718 120.305 119.600 -0.021 0.000 2.371 88 M HA 0.230 4.710 4.480 -0.001 0.000 0.183 88 M C 1.424 177.737 176.300 0.022 0.000 1.550 88 M CA 0.257 55.561 55.300 0.008 0.000 1.726 88 M CB -0.211 32.403 32.600 0.024 0.000 0.963 88 M HN -0.075 nan 8.290 nan 0.000 0.795 89 D N 0.935 121.360 120.400 0.041 0.000 2.183 89 D HA -0.032 4.607 4.640 -0.001 0.000 0.203 89 D C -0.228 176.104 176.300 0.053 0.000 0.969 89 D CA 0.858 54.890 54.000 0.054 0.000 0.842 89 D CB -0.191 40.653 40.800 0.073 0.000 0.957 89 D HN 0.495 nan 8.370 nan 0.000 0.484 90 N N 0.869 119.598 118.700 0.049 0.000 2.482 90 N HA -0.144 4.595 4.740 -0.001 0.000 0.288 90 N C -1.637 173.935 175.510 0.104 0.000 1.319 90 N CA 0.102 53.186 53.050 0.056 0.000 0.671 90 N CB -0.323 38.179 38.487 0.026 0.000 0.911 90 N HN 0.059 nan 8.380 nan 0.000 0.531 91 D N 1.789 122.291 120.400 0.170 0.000 2.646 91 D HA 0.157 4.796 4.640 -0.001 0.000 0.245 91 D C -0.049 176.337 176.300 0.143 0.000 1.099 91 D CA -0.487 53.593 54.000 0.133 0.000 0.849 91 D CB 1.420 42.286 40.800 0.110 0.000 1.448 91 D HN 0.327 nan 8.370 nan 0.000 0.489 92 D N 0.766 121.215 120.400 0.083 0.000 2.346 92 D HA 0.177 4.816 4.640 -0.001 0.000 0.206 92 D C 0.334 176.633 176.300 -0.002 0.000 1.001 92 D CA 0.559 54.581 54.000 0.037 0.000 0.871 92 D CB 1.027 41.849 40.800 0.037 0.000 0.943 92 D HN 0.269 nan 8.370 nan 0.000 0.518 93 L N -0.558 120.677 121.223 0.020 0.000 2.327 93 L HA 0.564 4.903 4.340 -0.001 0.000 0.258 93 L C -0.436 176.450 176.870 0.026 0.000 1.024 93 L CA -0.998 53.852 54.840 0.016 0.000 0.825 93 L CB 2.940 45.009 42.059 0.018 0.000 1.386 93 L HN -0.333 nan 8.230 nan 0.000 0.417 94 R N 1.437 121.950 120.500 0.021 0.000 2.745 94 R HA 0.348 4.688 4.340 -0.001 0.000 0.290 94 R C -0.865 175.438 176.300 0.006 0.000 1.260 94 R CA -0.453 55.660 56.100 0.021 0.000 1.045 94 R CB 0.676 30.990 30.300 0.024 0.000 1.257 94 R HN 0.696 nan 8.270 nan 0.000 0.400 95 R N 2.484 122.991 120.500 0.012 0.000 3.872 95 R HA -0.174 4.165 4.340 -0.001 0.000 0.341 95 R C 0.547 176.844 176.300 -0.004 0.000 1.172 95 R CA 0.925 57.027 56.100 0.003 0.000 0.901 95 R CB -1.915 28.377 30.300 -0.012 0.000 1.422 95 R HN 1.178 nan 8.270 nan 0.000 0.523 96 G N -0.222 108.580 108.800 0.003 0.000 2.143 96 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.249 96 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.249 96 G C -0.131 174.767 174.900 -0.004 0.000 0.981 96 G CA 0.852 45.953 45.100 0.001 0.000 0.665 96 G HN 0.296 nan 8.290 nan 0.000 0.528 97 K N -0.043 120.355 120.400 -0.004 0.000 2.435 97 K HA 0.667 4.986 4.320 -0.001 0.000 0.251 97 K C -2.682 173.938 176.600 0.034 0.000 0.954 97 K CA -2.259 54.031 56.287 0.006 0.000 0.820 97 K CB 1.841 34.321 32.500 -0.034 0.000 1.292 97 K HN -0.081 nan 8.250 nan 0.000 0.436 98 P HA -0.020 nan 4.420 nan 0.000 0.266 98 P C -0.623 176.708 177.300 0.052 0.000 1.195 98 P CA -0.003 63.106 63.100 0.015 0.000 0.768 98 P CB 0.292 31.975 31.700 -0.028 0.000 0.838 99 T N 0.044 114.557 114.554 -0.069 0.000 2.856 99 T HA 0.026 4.375 4.350 -0.001 0.000 0.306 99 T C 1.379 175.970 174.700 -0.182 0.000 1.062 99 T CA -0.571 61.468 62.100 -0.101 0.000 1.083 99 T CB 0.358 69.080 68.868 -0.242 0.000 0.984 99 T HN 0.343 nan 8.240 nan 0.000 0.542 100 N N 1.450 120.136 118.700 -0.023 0.000 2.061 100 N HA -0.234 4.505 4.740 -0.001 0.000 0.193 100 N C 1.882 177.359 175.510 -0.056 0.000 1.030 100 N CA 2.093 55.149 53.050 0.011 0.000 0.856 100 N CB -0.450 38.149 38.487 0.187 0.000 1.023 100 N HN 0.909 nan 8.380 nan 0.000 0.424 101 H N -1.014 118.096 119.070 0.067 0.000 2.457 101 H HA 0.002 4.558 4.556 -0.001 0.000 0.294 101 H C 1.706 177.024 175.328 -0.015 0.000 1.064 101 H CA 0.630 56.709 56.048 0.051 0.000 1.330 101 H CB -0.242 29.553 29.762 0.055 0.000 1.395 101 H HN 0.197 nan 8.280 nan 0.000 0.541 102 M N 1.067 120.452 119.600 -0.358 0.000 2.319 102 M HA 0.065 4.544 4.480 -0.001 0.000 0.265 102 M C 2.456 178.604 176.300 -0.253 0.000 1.068 102 M CA 1.100 56.283 55.300 -0.194 0.000 1.118 102 M CB -0.637 31.826 32.600 -0.227 0.000 1.395 102 M HN 0.467 nan 8.290 nan 0.000 0.435 103 A N -1.371 121.180 122.820 -0.448 0.000 1.984 103 A HA 0.070 4.389 4.320 -0.001 0.000 0.214 103 A C 1.355 178.389 177.584 -0.918 0.000 1.173 103 A CA 0.703 52.265 52.037 -0.791 0.000 0.673 103 A CB -0.246 17.968 19.000 -1.310 0.000 0.830 103 A HN 0.439 nan 8.150 nan 0.000 0.453 104 F N -1.192 118.648 119.950 -0.185 0.000 2.746 104 F HA 0.477 5.003 4.527 -0.001 0.000 0.320 104 F C 1.129 176.901 175.800 -0.048 0.000 1.097 104 F CA 0.287 58.217 58.000 -0.117 0.000 1.195 104 F CB 0.576 39.495 39.000 -0.134 0.000 1.056 104 F HN 0.393 nan 8.300 nan 0.000 0.562 105 G N 0.982 109.848 108.800 0.110 0.000 2.662 105 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.686 105 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.686 105 G C 0.126 175.116 174.900 0.150 0.000 1.271 105 G CA -0.452 44.714 45.100 0.109 0.000 0.816 105 G HN 0.223 nan 8.290 nan 0.000 0.608 106 E N -0.354 119.913 120.200 0.113 0.000 2.072 106 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 106 E C 2.743 179.389 176.600 0.078 0.000 0.985 106 E CA 1.327 57.781 56.400 0.091 0.000 0.801 106 E CB -0.082 29.628 29.700 0.016 0.000 0.750 106 E HN 0.447 nan 8.360 nan 0.000 0.452 107 S N -0.109 115.626 115.700 0.058 0.000 2.359 107 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 107 S C 2.053 176.682 174.600 0.048 0.000 1.035 107 S CA 1.093 59.319 58.200 0.044 0.000 1.018 107 S CB -0.122 63.096 63.200 0.031 0.000 0.876 107 S HN 0.076 nan 8.310 nan 0.000 0.448 108 V N 1.964 121.911 119.914 0.056 0.000 2.358 108 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 108 V C 2.752 178.862 176.094 0.028 0.000 1.047 108 V CA 1.668 63.980 62.300 0.021 0.000 1.035 108 V CB -1.300 30.541 31.823 0.028 0.000 0.658 108 V HN 0.589 nan 8.190 nan 0.000 0.452 109 A N -0.073 122.808 122.820 0.102 0.000 1.883 109 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 109 A C 2.408 180.081 177.584 0.148 0.000 1.186 109 A CA 2.322 54.439 52.037 0.134 0.000 0.624 109 A CB -0.799 18.340 19.000 0.232 0.000 0.822 109 A HN 0.316 nan 8.150 nan 0.000 0.444 110 V N 0.215 120.236 119.914 0.177 0.000 2.220 110 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 110 V C 2.597 178.834 176.094 0.239 0.000 1.049 110 V CA 2.144 64.599 62.300 0.258 0.000 1.003 110 V CB -0.912 30.968 31.823 0.095 0.000 0.634 110 V HN 0.589 nan 8.190 nan 0.000 0.444 111 L N -0.025 121.257 121.223 0.098 0.000 2.013 111 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 111 L C 2.684 179.552 176.870 -0.003 0.000 1.073 111 L CA 1.910 56.776 54.840 0.043 0.000 0.753 111 L CB -0.844 41.215 42.059 0.001 0.000 0.890 111 L HN 0.432 nan 8.230 nan 0.000 0.432 112 A N -0.052 122.738 122.820 -0.049 0.000 1.969 112 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 112 A C 2.360 179.880 177.584 -0.107 0.000 1.169 112 A CA 1.535 53.499 52.037 -0.122 0.000 0.635 112 A CB -0.971 17.925 19.000 -0.173 0.000 0.810 112 A HN 0.472 nan 8.150 nan 0.000 0.445 113 G N -0.161 108.577 108.800 -0.104 0.000 2.402 113 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.216 113 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.216 113 G C 1.092 175.938 174.900 -0.090 0.000 1.162 113 G CA 1.095 46.039 45.100 -0.259 0.000 0.777 113 G HN 0.442 nan 8.290 nan 0.000 0.539 114 D N 1.157 121.592 120.400 0.058 0.000 2.144 114 D HA -0.036 4.603 4.640 -0.001 0.000 0.199 114 D C 2.785 179.125 176.300 0.066 0.000 0.984 114 D CA 1.177 55.242 54.000 0.108 0.000 0.834 114 D CB -0.424 40.443 40.800 0.112 0.000 0.955 114 D HN 0.303 nan 8.370 nan 0.000 0.465 115 A N 0.494 123.320 122.820 0.010 0.000 1.933 115 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 115 A C 2.349 179.960 177.584 0.044 0.000 1.175 115 A CA 0.847 52.879 52.037 -0.008 0.000 0.628 115 A CB -0.705 18.216 19.000 -0.131 0.000 0.814 115 A HN 0.204 nan 8.150 nan 0.000 0.444 116 L N -1.054 120.176 121.223 0.011 0.000 2.109 116 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 116 L C 2.494 179.444 176.870 0.132 0.000 1.086 116 L CA 0.880 55.754 54.840 0.058 0.000 0.760 116 L CB -0.357 41.693 42.059 -0.016 0.000 0.910 116 L HN 0.488 nan 8.230 nan 0.000 0.437 117 L N -0.384 120.913 121.223 0.124 0.000 2.027 117 L HA -0.177 4.162 4.340 -0.001 0.000 0.206 117 L C 2.709 179.771 176.870 0.320 0.000 1.074 117 L CA 2.336 57.292 54.840 0.194 0.000 0.745 117 L CB -0.743 41.429 42.059 0.189 0.000 0.898 117 L HN 0.352 nan 8.230 nan 0.000 0.433 118 S N -1.508 114.355 115.700 0.272 0.000 2.387 118 S HA -0.192 4.278 4.470 -0.001 0.000 0.226 118 S C 2.119 176.905 174.600 0.311 0.000 1.026 118 S CA 0.982 59.361 58.200 0.299 0.000 0.972 118 S CB -1.372 61.936 63.200 0.180 0.000 0.814 118 S HN 0.457 nan 8.310 nan 0.000 0.477 119 F N 2.868 122.890 119.950 0.119 0.000 2.269 119 F HA 0.106 4.632 4.527 -0.002 0.000 0.301 119 F C 2.471 178.323 175.800 0.086 0.000 1.082 119 F CA 0.624 58.677 58.000 0.089 0.000 1.360 119 F CB -0.543 38.474 39.000 0.028 0.000 1.041 119 F HN 0.301 nan 8.300 nan 0.000 0.512 120 A N 0.239 123.109 122.820 0.084 0.000 1.917 120 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 120 A C 1.961 179.356 177.584 -0.314 0.000 1.182 120 A CA 2.020 53.975 52.037 -0.136 0.000 0.633 120 A CB -1.400 17.472 19.000 -0.214 0.000 0.819 120 A HN 0.444 nan 8.150 nan 0.000 0.448 121 F N -0.438 119.485 119.950 -0.046 0.000 2.234 121 F HA -0.006 4.520 4.527 -0.001 0.000 0.296 121 F C 2.291 178.022 175.800 -0.114 0.000 1.089 121 F CA 1.264 59.230 58.000 -0.058 0.000 1.343 121 F CB -0.381 38.605 39.000 -0.024 0.000 1.040 121 F HN 0.373 nan 8.300 nan 0.000 0.498 122 E N -0.092 120.104 120.200 -0.007 0.000 2.012 122 E HA -0.347 4.002 4.350 -0.001 0.000 0.197 122 E C 2.212 178.670 176.600 -0.237 0.000 1.007 122 E CA 1.815 58.142 56.400 -0.122 0.000 0.816 122 E CB -0.364 29.231 29.700 -0.176 0.000 0.762 122 E HN 0.429 nan 8.360 nan 0.000 0.451 123 H N -0.019 118.673 119.070 -0.630 0.000 2.357 123 H HA -0.148 4.407 4.556 -0.002 0.000 0.296 123 H C 1.969 177.145 175.328 -0.254 0.000 1.108 123 H CA 2.121 57.855 56.048 -0.523 0.000 1.273 123 H CB -0.351 29.017 29.762 -0.658 0.000 1.367 123 H HN 0.073 nan 8.280 nan 0.000 0.498 124 V N 0.245 120.009 119.914 -0.251 0.000 2.358 124 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 124 V C 2.710 178.705 176.094 -0.164 0.000 1.047 124 V CA 1.637 63.803 62.300 -0.224 0.000 1.035 124 V CB -1.170 30.553 31.823 -0.165 0.000 0.658 124 V HN 0.686 nan 8.190 nan 0.000 0.452 125 A N -0.352 122.405 122.820 -0.104 0.000 1.898 125 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 125 A C 2.241 179.778 177.584 -0.078 0.000 1.181 125 A CA 2.010 54.012 52.037 -0.058 0.000 0.620 125 A CB -0.491 18.504 19.000 -0.007 0.000 0.819 125 A HN 0.570 nan 8.150 nan 0.000 0.442 126 A N -1.535 121.221 122.820 -0.107 0.000 2.115 126 A HA 0.588 4.907 4.320 -0.001 0.000 0.211 126 A C 2.100 179.611 177.584 -0.122 0.000 1.169 126 A CA 1.171 53.154 52.037 -0.089 0.000 0.787 126 A CB -0.285 18.682 19.000 -0.055 0.000 0.858 126 A HN 0.848 nan 8.150 nan 0.000 0.474 127 A N -0.886 121.795 122.820 -0.232 0.000 2.063 127 A HA 0.269 4.588 4.320 -0.001 0.000 0.211 127 A C 1.146 178.599 177.584 -0.218 0.000 1.177 127 A CA 0.716 52.594 52.037 -0.264 0.000 0.759 127 A CB -0.583 18.081 19.000 -0.559 0.000 0.857 127 A HN 0.230 nan 8.150 nan 0.000 0.468 128 T N 2.313 116.735 114.554 -0.220 0.000 2.831 128 T HA 0.222 4.571 4.350 -0.001 0.000 0.291 128 T C -0.040 174.606 174.700 -0.091 0.000 0.981 128 T CA 0.814 62.827 62.100 -0.146 0.000 1.174 128 T CB 0.038 68.832 68.868 -0.124 0.000 0.929 128 T HN 0.316 nan 8.240 nan 0.000 0.532 129 K N 1.241 121.598 120.400 -0.071 0.000 2.340 129 K HA 0.584 4.903 4.320 -0.001 0.000 0.244 129 K C 0.886 177.464 176.600 -0.037 0.000 0.973 129 K CA -0.733 55.526 56.287 -0.047 0.000 0.828 129 K CB 2.027 34.504 32.500 -0.039 0.000 1.226 129 K HN 0.695 nan 8.250 nan 0.000 0.437 130 G N 0.024 108.808 108.800 -0.027 0.000 2.137 130 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.237 130 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.237 130 G C -0.415 174.473 174.900 -0.020 0.000 1.002 130 G CA 0.145 45.232 45.100 -0.021 0.000 0.702 130 G HN 0.789 nan 8.290 nan 0.000 0.515 131 A N -0.260 122.547 122.820 -0.021 0.000 2.547 131 A HA 0.878 5.197 4.320 -0.001 0.000 0.297 131 A C -2.677 174.897 177.584 -0.017 0.000 1.056 131 A CA -0.828 51.198 52.037 -0.018 0.000 0.688 131 A CB 2.027 21.015 19.000 -0.021 0.000 1.282 131 A HN 0.406 nan 8.150 nan 0.000 0.400 132 P HA 0.300 nan 4.420 nan 0.000 0.276 132 P C -2.278 175.017 177.300 -0.009 0.000 1.230 132 P CA -1.136 61.958 63.100 -0.009 0.000 0.776 132 P CB 0.853 32.549 31.700 -0.006 0.000 0.888 133 P HA -0.259 nan 4.420 nan 0.000 0.218 133 P C 1.359 178.658 177.300 -0.002 0.000 1.150 133 P CA 1.893 64.989 63.100 -0.007 0.000 0.841 133 P CB -0.030 31.667 31.700 -0.005 0.000 0.784 134 E N -0.577 119.623 120.200 -0.001 0.000 2.106 134 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 134 E C 2.081 178.683 176.600 0.004 0.000 0.984 134 E CA 1.127 57.528 56.400 0.002 0.000 0.806 134 E CB -0.815 28.886 29.700 0.002 0.000 0.750 134 E HN 0.088 nan 8.360 nan 0.000 0.458 135 R N 0.321 120.820 120.500 -0.000 0.000 2.062 135 R HA 0.110 4.449 4.340 -0.001 0.000 0.229 135 R C 2.347 178.646 176.300 -0.001 0.000 1.128 135 R CA 1.510 57.610 56.100 -0.000 0.000 0.960 135 R CB -0.252 30.046 30.300 -0.004 0.000 0.855 135 R HN 0.244 nan 8.270 nan 0.000 0.432 136 I N -0.009 120.557 120.570 -0.006 0.000 2.127 136 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 136 I C 2.149 178.271 176.117 0.007 0.000 1.075 136 I CA 1.280 62.574 61.300 -0.009 0.000 1.334 136 I CB -0.453 37.536 38.000 -0.018 0.000 1.040 136 I HN 0.024 nan 8.210 nan 0.000 0.405 137 V N 0.973 120.895 119.914 0.012 0.000 2.282 137 V HA -0.337 3.783 4.120 -0.001 0.000 0.249 137 V C 2.681 178.795 176.094 0.033 0.000 1.057 137 V CA 2.233 64.548 62.300 0.025 0.000 1.032 137 V CB -0.913 30.921 31.823 0.018 0.000 0.645 137 V HN 0.437 nan 8.190 nan 0.000 0.447 138 R N -0.108 120.406 120.500 0.023 0.000 2.080 138 R HA -0.168 4.171 4.340 -0.001 0.000 0.236 138 R C 2.238 178.558 176.300 0.033 0.000 1.137 138 R CA 2.074 58.190 56.100 0.026 0.000 0.943 138 R CB -0.437 29.874 30.300 0.018 0.000 0.846 138 R HN 0.399 nan 8.270 nan 0.000 0.431 139 V N 1.385 121.313 119.914 0.023 0.000 2.469 139 V HA -0.245 3.874 4.120 -0.001 0.000 0.251 139 V C 2.350 178.467 176.094 0.038 0.000 1.064 139 V CA 1.610 63.921 62.300 0.018 0.000 1.066 139 V CB -0.353 31.468 31.823 -0.004 0.000 0.667 139 V HN 0.351 nan 8.190 nan 0.000 0.461 140 L N 0.114 121.376 121.223 0.065 0.000 2.056 140 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 140 L C 2.627 179.610 176.870 0.187 0.000 1.078 140 L CA 1.654 56.583 54.840 0.149 0.000 0.749 140 L CB -1.014 41.150 42.059 0.174 0.000 0.901 140 L HN 0.450 nan 8.230 nan 0.000 0.433 141 G N -0.751 108.116 108.800 0.112 0.000 2.440 141 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 141 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 141 G C 1.462 176.423 174.900 0.101 0.000 1.154 141 G CA 0.393 45.550 45.100 0.095 0.000 0.767 141 G HN 0.239 nan 8.290 nan 0.000 0.552 142 E N 0.025 120.273 120.200 0.079 0.000 2.110 142 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 142 E C 2.496 179.140 176.600 0.075 0.000 0.988 142 E CA 0.686 57.125 56.400 0.065 0.000 0.804 142 E CB -0.390 29.334 29.700 0.041 0.000 0.745 142 E HN 0.420 nan 8.360 nan 0.000 0.458 143 L N 0.829 122.103 121.223 0.085 0.000 2.056 143 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 143 L C 2.189 179.173 176.870 0.190 0.000 1.078 143 L CA 2.096 56.975 54.840 0.066 0.000 0.749 143 L CB -0.796 41.224 42.059 -0.064 0.000 0.901 143 L HN 0.023 nan 8.230 nan 0.000 0.433 144 A N -0.755 122.255 122.820 0.316 0.000 1.873 144 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 144 A C 2.279 179.962 177.584 0.166 0.000 1.193 144 A CA 2.431 54.645 52.037 0.296 0.000 0.629 144 A CB -1.312 17.791 19.000 0.172 0.000 0.826 144 A HN 0.319 nan 8.150 nan 0.000 0.447 145 V N 0.975 120.961 119.914 0.121 0.000 2.626 145 V HA -0.193 3.927 4.120 -0.001 0.000 0.252 145 V C 2.858 179.009 176.094 0.095 0.000 1.067 145 V CA 2.178 64.535 62.300 0.096 0.000 1.081 145 V CB -0.659 31.212 31.823 0.081 0.000 0.686 145 V HN 0.838 nan 8.190 nan 0.000 0.468 146 S N 0.615 116.366 115.700 0.086 0.000 2.481 146 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 146 S C 1.641 176.282 174.600 0.068 0.000 0.996 146 S CA 1.328 59.561 58.200 0.056 0.000 0.942 146 S CB -0.400 62.815 63.200 0.025 0.000 0.768 146 S HN 0.796 nan 8.310 nan 0.000 0.520 147 I N -2.577 118.056 120.570 0.105 0.000 4.240 147 I HA 0.542 4.711 4.170 -0.001 0.000 0.331 147 I C 1.082 177.271 176.117 0.120 0.000 1.381 147 I CA -0.516 60.852 61.300 0.114 0.000 1.136 147 I CB -0.062 38.022 38.000 0.139 0.000 1.137 147 I HN 0.177 nan 8.210 nan 0.000 0.411 148 G N 1.251 110.119 108.800 0.114 0.000 2.735 148 G HA2 0.142 4.101 3.960 -0.001 0.000 0.192 148 G HA3 0.142 4.101 3.960 -0.001 0.000 0.192 148 G C 0.443 175.399 174.900 0.093 0.000 1.547 148 G CA 0.218 45.375 45.100 0.096 0.000 1.080 148 G HN 0.231 nan 8.290 nan 0.000 0.569 149 S N -0.260 115.488 115.700 0.081 0.000 2.671 149 S HA 0.144 4.613 4.470 -0.001 0.000 0.220 149 S C 0.885 175.540 174.600 0.092 0.000 0.951 149 S CA 0.257 58.504 58.200 0.078 0.000 0.932 149 S CB 0.137 63.372 63.200 0.059 0.000 0.777 149 S HN 0.580 nan 8.310 nan 0.000 0.508 150 E N 0.257 120.529 120.200 0.119 0.000 2.758 150 E HA 0.299 4.649 4.350 -0.001 0.000 0.215 150 E C 0.784 177.543 176.600 0.265 0.000 0.985 150 E CA -0.315 56.185 56.400 0.167 0.000 1.102 150 E CB 1.113 30.899 29.700 0.143 0.000 1.042 150 E HN 0.439 nan 8.360 nan 0.000 0.480 151 G N 0.160 109.093 108.800 0.222 0.000 3.000 151 G HA2 0.106 4.065 3.960 -0.001 0.000 0.170 151 G HA3 0.106 4.065 3.960 -0.001 0.000 0.170 151 G C 0.406 175.395 174.900 0.148 0.000 1.160 151 G CA -0.518 44.694 45.100 0.188 0.000 0.945 151 G HN 0.087 nan 8.290 nan 0.000 0.593 152 L N 0.603 121.880 121.223 0.089 0.000 1.997 152 L HA -0.193 4.147 4.340 -0.001 0.000 0.227 152 L C 2.853 179.788 176.870 0.108 0.000 1.087 152 L CA 2.700 57.592 54.840 0.086 0.000 0.797 152 L CB -0.562 41.545 42.059 0.080 0.000 0.902 152 L HN 0.239 nan 8.230 nan 0.000 0.441 153 V N -0.131 119.848 119.914 0.108 0.000 2.469 153 V HA -0.317 3.803 4.120 -0.001 0.000 0.251 153 V C 2.732 178.889 176.094 0.105 0.000 1.064 153 V CA 1.660 64.022 62.300 0.103 0.000 1.066 153 V CB -1.225 30.654 31.823 0.094 0.000 0.667 153 V HN 0.681 nan 8.190 nan 0.000 0.461 154 A N 0.510 123.396 122.820 0.111 0.000 1.877 154 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 154 A C 2.437 180.126 177.584 0.175 0.000 1.186 154 A CA 1.987 54.092 52.037 0.113 0.000 0.620 154 A CB -1.202 17.820 19.000 0.037 0.000 0.822 154 A HN 0.519 nan 8.150 nan 0.000 0.443 155 G N -1.163 107.735 108.800 0.164 0.000 2.402 155 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 155 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 155 G C 1.595 176.590 174.900 0.158 0.000 1.162 155 G CA 1.204 46.419 45.100 0.192 0.000 0.777 155 G HN 0.567 nan 8.290 nan 0.000 0.539 156 Q N -0.265 119.612 119.800 0.128 0.000 2.436 156 Q HA 0.103 4.443 4.340 -0.001 0.000 0.209 156 Q C 2.322 178.377 176.000 0.091 0.000 0.965 156 Q CA 0.605 56.472 55.803 0.107 0.000 0.910 156 Q CB 0.070 28.870 28.738 0.103 0.000 0.980 156 Q HN 0.314 nan 8.270 nan 0.000 0.491 157 V N -1.417 118.553 119.914 0.094 0.000 2.500 157 V HA -0.109 4.010 4.120 -0.001 0.000 0.243 157 V C 1.928 178.059 176.094 0.062 0.000 1.039 157 V CA 1.056 63.397 62.300 0.069 0.000 1.053 157 V CB -0.057 31.802 31.823 0.060 0.000 0.695 157 V HN 0.175 nan 8.190 nan 0.000 0.463 158 V N 0.685 120.645 119.914 0.077 0.000 2.490 158 V HA -0.283 3.836 4.120 -0.001 0.000 0.250 158 V C 2.219 178.347 176.094 0.056 0.000 1.061 158 V CA 2.432 64.753 62.300 0.035 0.000 1.064 158 V CB -0.603 31.204 31.823 -0.027 0.000 0.670 158 V HN 0.663 nan 8.190 nan 0.000 0.461 159 D N -0.178 120.264 120.400 0.069 0.000 2.144 159 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 159 D C 1.888 178.227 176.300 0.065 0.000 0.978 159 D CA 1.198 55.237 54.000 0.066 0.000 0.833 159 D CB 0.083 40.928 40.800 0.075 0.000 0.961 159 D HN 0.261 nan 8.370 nan 0.000 0.470 160 V N -0.427 119.523 119.914 0.059 0.000 2.951 160 V HA -0.099 4.020 4.120 -0.001 0.000 0.255 160 V C 2.055 178.174 176.094 0.041 0.000 1.088 160 V CA 0.834 63.162 62.300 0.047 0.000 1.109 160 V CB 0.072 31.919 31.823 0.040 0.000 0.724 160 V HN 0.444 nan 8.190 nan 0.000 0.471 161 C N -0.437 118.890 119.300 0.046 0.000 2.697 161 C HA 0.146 4.606 4.460 -0.001 0.000 0.267 161 C C 2.564 177.585 174.990 0.053 0.000 1.278 161 C CA 0.488 59.529 59.018 0.039 0.000 1.708 161 C CB -1.000 26.759 27.740 0.032 0.000 1.860 161 C HN 0.537 nan 8.230 nan 0.000 0.589 162 S N 0.295 116.042 115.700 0.078 0.000 2.502 162 S HA -0.002 4.467 4.470 -0.001 0.000 0.215 162 S C 1.389 176.019 174.600 0.050 0.000 1.009 162 S CA 0.118 58.375 58.200 0.095 0.000 0.908 162 S CB -0.093 63.222 63.200 0.191 0.000 0.801 162 S HN 0.653 nan 8.310 nan 0.000 0.505 163 E N 1.168 121.393 120.200 0.042 0.000 2.463 163 E HA -0.050 4.299 4.350 -0.001 0.000 0.201 163 E C 1.857 178.466 176.600 0.016 0.000 1.045 163 E CA 0.649 57.067 56.400 0.030 0.000 0.872 163 E CB -0.086 29.632 29.700 0.031 0.000 0.797 163 E HN 0.546 nan 8.360 nan 0.000 0.538 164 G N 1.446 110.252 108.800 0.009 0.000 2.490 164 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.211 164 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.211 164 G C 0.878 175.770 174.900 -0.014 0.000 1.159 164 G CA -0.192 44.906 45.100 -0.003 0.000 0.819 164 G HN 0.151 nan 8.290 nan 0.000 0.539 165 M N 0.505 120.090 119.600 -0.026 0.000 2.120 165 M HA 0.738 5.217 4.480 -0.001 0.000 0.354 165 M C 0.631 176.907 176.300 -0.039 0.000 1.287 165 M CA -0.454 54.817 55.300 -0.048 0.000 1.103 165 M CB 2.103 34.647 32.600 -0.093 0.000 1.623 165 M HN -0.069 nan 8.290 nan 0.000 0.471 166 A N 2.570 125.370 122.820 -0.033 0.000 2.275 166 A HA 0.100 4.419 4.320 -0.001 0.000 0.212 166 A C 0.804 178.369 177.584 -0.032 0.000 1.201 166 A CA 0.059 52.083 52.037 -0.023 0.000 0.843 166 A CB -0.162 18.830 19.000 -0.014 0.000 0.873 166 A HN 0.933 nan 8.150 nan 0.000 0.492 167 E N 0.958 121.127 120.200 -0.052 0.000 2.490 167 E HA 0.407 4.756 4.350 -0.001 0.000 0.232 167 E C -1.361 175.188 176.600 -0.085 0.000 1.091 167 E CA -0.168 56.198 56.400 -0.058 0.000 1.050 167 E CB 0.338 30.003 29.700 -0.058 0.000 1.342 167 E HN 0.133 nan 8.360 nan 0.000 0.454 168 V N 2.143 122.020 119.914 -0.062 0.000 2.481 168 V HA 0.524 4.643 4.120 -0.001 0.000 0.286 168 V C 0.868 176.950 176.094 -0.020 0.000 1.042 168 V CA -0.463 61.805 62.300 -0.053 0.000 0.928 168 V CB 1.621 33.459 31.823 0.024 0.000 0.986 168 V HN 0.566 nan 8.190 nan 0.000 0.462 169 G N 1.941 110.742 108.800 0.002 0.000 2.511 169 G HA2 0.457 4.417 3.960 -0.001 0.000 0.316 169 G HA3 0.457 4.417 3.960 -0.001 0.000 0.316 169 G C 0.511 175.425 174.900 0.023 0.000 1.210 169 G CA -0.664 44.441 45.100 0.008 0.000 0.969 169 G HN 0.660 nan 8.290 nan 0.000 0.492 170 L N -0.167 121.059 121.223 0.005 0.000 2.127 170 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 170 L C 2.128 179.032 176.870 0.056 0.000 1.089 170 L CA 2.452 57.294 54.840 0.003 0.000 0.757 170 L CB -0.394 41.674 42.059 0.015 0.000 0.899 170 L HN 0.733 nan 8.230 nan 0.000 0.434 171 D N -1.841 118.603 120.400 0.074 0.000 2.084 171 D HA -0.270 4.369 4.640 -0.001 0.000 0.196 171 D C 2.170 178.560 176.300 0.150 0.000 0.985 171 D CA 1.534 55.600 54.000 0.109 0.000 0.826 171 D CB -0.035 40.817 40.800 0.087 0.000 0.978 171 D HN 0.547 nan 8.370 nan 0.000 0.456 172 H N -0.958 118.124 119.070 0.020 0.000 2.389 172 H HA 0.014 4.570 4.556 -0.001 0.000 0.299 172 H C 1.914 177.263 175.328 0.034 0.000 1.081 172 H CA 1.332 57.387 56.048 0.012 0.000 1.345 172 H CB -0.291 29.448 29.762 -0.038 0.000 1.393 172 H HN 0.175 nan 8.280 nan 0.000 0.520 173 L N 0.641 121.883 121.223 0.031 0.000 2.027 173 L HA -0.094 4.245 4.340 -0.001 0.000 0.206 173 L C 1.920 178.728 176.870 -0.103 0.000 1.074 173 L CA 1.776 56.534 54.840 -0.137 0.000 0.745 173 L CB -0.382 41.535 42.059 -0.236 0.000 0.898 173 L HN 0.306 nan 8.230 nan 0.000 0.433 174 E N -1.343 118.908 120.200 0.084 0.000 2.268 174 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 174 E C 1.912 178.664 176.600 0.253 0.000 0.995 174 E CA 1.106 57.652 56.400 0.244 0.000 0.836 174 E CB -0.195 29.677 29.700 0.286 0.000 0.763 174 E HN 0.556 nan 8.360 nan 0.000 0.491 175 F N 1.292 121.286 119.950 0.074 0.000 2.128 175 F HA -0.086 4.440 4.527 -0.001 0.000 0.295 175 F C 1.962 177.892 175.800 0.216 0.000 1.100 175 F CA 1.053 59.157 58.000 0.172 0.000 1.260 175 F CB -0.109 38.909 39.000 0.031 0.000 1.009 175 F HN -0.130 nan 8.300 nan 0.000 0.476 176 I N -0.045 120.696 120.570 0.285 0.000 2.248 176 I HA -0.366 3.804 4.170 -0.001 0.000 0.248 176 I C 2.318 178.498 176.117 0.105 0.000 1.107 176 I CA 1.382 62.764 61.300 0.136 0.000 1.373 176 I CB -0.716 37.243 38.000 -0.069 0.000 1.055 176 I HN 0.247 nan 8.210 nan 0.000 0.418 177 H N -1.067 118.085 119.070 0.137 0.000 2.403 177 H HA -0.116 4.439 4.556 -0.001 0.000 0.298 177 H C 2.172 177.517 175.328 0.029 0.000 1.059 177 H CA 1.251 57.367 56.048 0.114 0.000 1.363 177 H CB -0.516 29.357 29.762 0.185 0.000 1.410 177 H HN 0.410 nan 8.280 nan 0.000 0.528 178 H N 0.449 119.527 119.070 0.013 0.000 2.389 178 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 178 H C 1.556 176.639 175.328 -0.409 0.000 1.081 178 H CA 1.184 57.097 56.048 -0.225 0.000 1.345 178 H CB 0.320 29.865 29.762 -0.361 0.000 1.393 178 H HN 0.445 nan 8.280 nan 0.000 0.520 179 H N 0.125 119.097 119.070 -0.164 0.000 2.399 179 H HA 0.003 4.558 4.556 -0.001 0.000 0.300 179 H C 2.064 177.336 175.328 -0.093 0.000 1.048 179 H CA 0.554 56.486 56.048 -0.194 0.000 1.370 179 H CB 0.372 29.908 29.762 -0.376 0.000 1.428 179 H HN 0.244 nan 8.280 nan 0.000 0.534 180 K N 0.634 121.082 120.400 0.081 0.000 2.459 180 K HA -0.021 4.298 4.320 -0.001 0.000 0.193 180 K C 0.660 177.291 176.600 0.053 0.000 1.030 180 K CA 0.839 57.182 56.287 0.093 0.000 1.026 180 K CB 0.505 33.090 32.500 0.142 0.000 0.809 180 K HN 0.117 nan 8.250 nan 0.000 0.504 181 T N -1.410 113.138 114.554 -0.010 0.000 3.467 181 T HA 0.166 4.516 4.350 -0.001 0.000 0.258 181 T C 1.513 176.110 174.700 -0.172 0.000 0.999 181 T CA 0.249 62.308 62.100 -0.069 0.000 1.148 181 T CB -0.141 68.716 68.868 -0.018 0.000 1.186 181 T HN 0.134 nan 8.240 nan 0.000 0.401 182 A N 1.621 124.293 122.820 -0.247 0.000 2.015 182 A HA 0.369 4.688 4.320 -0.001 0.000 0.219 182 A C 2.450 179.805 177.584 -0.382 0.000 1.163 182 A CA 1.823 53.656 52.037 -0.341 0.000 0.646 182 A CB -0.997 17.742 19.000 -0.434 0.000 0.806 182 A HN 0.524 nan 8.150 nan 0.000 0.448 183 A N -0.124 122.445 122.820 -0.418 0.000 1.873 183 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 183 A C 2.121 179.615 177.584 -0.151 0.000 1.193 183 A CA 1.932 53.797 52.037 -0.286 0.000 0.629 183 A CB -0.699 18.193 19.000 -0.180 0.000 0.826 183 A HN 0.669 nan 8.150 nan 0.000 0.447 184 L N -0.269 120.882 121.223 -0.121 0.000 2.093 184 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 184 L C 2.310 179.114 176.870 -0.109 0.000 1.085 184 L CA 1.458 56.244 54.840 -0.089 0.000 0.755 184 L CB -0.456 41.558 42.059 -0.075 0.000 0.904 184 L HN 0.425 nan 8.230 nan 0.000 0.435 185 L N -0.986 120.150 121.223 -0.145 0.000 2.083 185 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 185 L C 2.589 179.406 176.870 -0.089 0.000 1.083 185 L CA 1.657 56.418 54.840 -0.132 0.000 0.752 185 L CB -0.659 41.300 42.059 -0.167 0.000 0.899 185 L HN 0.456 nan 8.230 nan 0.000 0.433 186 Q N 0.297 120.033 119.800 -0.107 0.000 2.050 186 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 186 Q C 2.177 178.158 176.000 -0.033 0.000 0.980 186 Q CA 1.904 57.669 55.803 -0.064 0.000 0.840 186 Q CB -0.257 28.427 28.738 -0.090 0.000 0.898 186 Q HN 0.464 nan 8.270 nan 0.000 0.424 187 G N 0.002 108.777 108.800 -0.042 0.000 2.480 187 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.216 187 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.216 187 G C 1.506 176.390 174.900 -0.027 0.000 1.200 187 G CA 1.057 46.142 45.100 -0.025 0.000 0.782 187 G HN 0.436 nan 8.290 nan 0.000 0.554 188 S N -0.156 115.520 115.700 -0.040 0.000 2.369 188 S HA -0.209 4.260 4.470 -0.001 0.000 0.225 188 S C 2.337 176.925 174.600 -0.020 0.000 1.043 188 S CA 1.460 59.638 58.200 -0.038 0.000 1.074 188 S CB -0.845 62.325 63.200 -0.049 0.000 0.962 188 S HN 0.184 nan 8.310 nan 0.000 0.433 189 V N 1.520 121.431 119.914 -0.004 0.000 2.407 189 V HA -0.118 4.001 4.120 -0.001 0.000 0.248 189 V C 2.100 178.196 176.094 0.003 0.000 1.055 189 V CA 1.525 63.832 62.300 0.011 0.000 1.049 189 V CB -0.346 31.516 31.823 0.065 0.000 0.662 189 V HN 0.394 nan 8.190 nan 0.000 0.455 190 V N -0.034 119.884 119.914 0.008 0.000 2.548 190 V HA -0.192 3.928 4.120 -0.001 0.000 0.249 190 V C 2.281 178.377 176.094 0.003 0.000 1.055 190 V CA 1.904 64.212 62.300 0.013 0.000 1.065 190 V CB -0.384 31.451 31.823 0.019 0.000 0.681 190 V HN 0.474 nan 8.190 nan 0.000 0.462 191 L N 0.274 121.492 121.223 -0.008 0.000 1.994 191 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 191 L C 2.741 179.601 176.870 -0.017 0.000 1.071 191 L CA 1.931 56.762 54.840 -0.016 0.000 0.745 191 L CB -1.532 40.509 42.059 -0.031 0.000 0.892 191 L HN 0.451 nan 8.230 nan 0.000 0.431 192 G N 0.026 108.814 108.800 -0.020 0.000 2.476 192 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 192 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 192 G C 1.779 176.669 174.900 -0.016 0.000 1.164 192 G CA 1.063 46.151 45.100 -0.021 0.000 0.768 192 G HN 0.480 nan 8.290 nan 0.000 0.560 193 A N 0.498 123.311 122.820 -0.012 0.000 1.902 193 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 193 A C 2.433 180.024 177.584 0.012 0.000 1.181 193 A CA 1.348 53.386 52.037 0.003 0.000 0.623 193 A CB -0.325 18.684 19.000 0.016 0.000 0.818 193 A HN 0.397 nan 8.150 nan 0.000 0.443 194 I N -0.426 120.149 120.570 0.008 0.000 2.163 194 I HA -0.232 3.937 4.170 -0.001 0.000 0.240 194 I C 2.178 178.296 176.117 0.001 0.000 1.081 194 I CA 1.136 62.441 61.300 0.008 0.000 1.353 194 I CB -0.303 37.701 38.000 0.008 0.000 1.054 194 I HN 0.254 nan 8.210 nan 0.000 0.407 195 L N 0.389 121.608 121.223 -0.007 0.000 2.353 195 L HA -0.105 4.235 4.340 -0.001 0.000 0.220 195 L C 2.276 179.140 176.870 -0.010 0.000 1.133 195 L CA 1.030 55.862 54.840 -0.013 0.000 0.798 195 L CB -0.770 41.276 42.059 -0.022 0.000 0.922 195 L HN 0.321 nan 8.230 nan 0.000 0.445 196 G N -1.287 107.510 108.800 -0.005 0.000 2.880 196 G HA2 0.254 4.214 3.960 -0.001 0.000 0.209 196 G HA3 0.254 4.214 3.960 -0.001 0.000 0.209 196 G C 1.189 176.090 174.900 0.002 0.000 1.157 196 G CA 0.446 45.544 45.100 -0.003 0.000 0.779 196 G HN 0.457 nan 8.290 nan 0.000 0.539 197 G N -0.867 107.935 108.800 0.004 0.000 2.142 197 G HA2 0.049 4.009 3.960 -0.001 0.000 0.225 197 G HA3 0.049 4.009 3.960 -0.001 0.000 0.225 197 G C 0.623 175.529 174.900 0.011 0.000 1.015 197 G CA 0.076 45.179 45.100 0.004 0.000 0.716 197 G HN 1.012 nan 8.290 nan 0.000 0.508 198 G N 0.029 108.842 108.800 0.021 0.000 2.406 198 G HA2 0.500 4.460 3.960 -0.001 0.000 0.251 198 G HA3 0.500 4.460 3.960 -0.001 0.000 0.251 198 G C 0.450 175.367 174.900 0.028 0.000 1.271 198 G CA -0.124 44.998 45.100 0.038 0.000 0.859 198 G HN 0.532 nan 8.290 nan 0.000 0.540 199 K N 0.972 121.383 120.400 0.018 0.000 2.286 199 K HA 0.030 4.350 4.320 -0.001 0.000 0.256 199 K C 1.156 177.767 176.600 0.017 0.000 0.999 199 K CA -0.178 56.112 56.287 0.005 0.000 0.908 199 K CB 0.848 33.337 32.500 -0.018 0.000 0.981 199 K HN 0.563 nan 8.250 nan 0.000 0.500 200 E N 1.808 122.015 120.200 0.011 0.000 2.153 200 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 200 E C 1.735 178.350 176.600 0.025 0.000 0.988 200 E CA 1.573 57.985 56.400 0.020 0.000 0.811 200 E CB 0.057 29.766 29.700 0.014 0.000 0.746 200 E HN 0.618 nan 8.360 nan 0.000 0.466 201 E N 0.568 120.773 120.200 0.008 0.000 2.038 201 E HA -0.279 4.070 4.350 -0.001 0.000 0.195 201 E C 1.806 178.423 176.600 0.028 0.000 1.000 201 E CA 1.555 57.956 56.400 0.003 0.000 0.803 201 E CB -0.179 29.499 29.700 -0.037 0.000 0.750 201 E HN 0.402 nan 8.360 nan 0.000 0.448 202 E N 0.249 120.465 120.200 0.026 0.000 2.049 202 E HA -0.195 4.154 4.350 -0.001 0.000 0.198 202 E C 2.311 179.028 176.600 0.196 0.000 1.007 202 E CA 1.690 58.169 56.400 0.132 0.000 0.809 202 E CB -0.098 29.700 29.700 0.162 0.000 0.749 202 E HN 0.168 nan 8.360 nan 0.000 0.450 203 V N 1.380 121.364 119.914 0.116 0.000 2.380 203 V HA -0.313 3.806 4.120 -0.001 0.000 0.251 203 V C 2.285 178.434 176.094 0.093 0.000 1.063 203 V CA 1.890 64.245 62.300 0.092 0.000 1.055 203 V CB -0.780 31.078 31.823 0.058 0.000 0.657 203 V HN 0.350 nan 8.190 nan 0.000 0.455 204 A N -0.422 122.451 122.820 0.087 0.000 1.929 204 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 204 A C 2.305 179.955 177.584 0.110 0.000 1.176 204 A CA 1.658 53.744 52.037 0.083 0.000 0.628 204 A CB -0.352 18.686 19.000 0.063 0.000 0.816 204 A HN 0.540 nan 8.150 nan 0.000 0.444 205 K N -0.192 120.295 120.400 0.146 0.000 2.002 205 K HA -0.053 4.266 4.320 -0.001 0.000 0.209 205 K C 1.848 178.564 176.600 0.193 0.000 1.048 205 K CA 1.459 57.858 56.287 0.186 0.000 0.930 205 K CB -0.460 32.207 32.500 0.278 0.000 0.714 205 K HN 0.437 nan 8.250 nan 0.000 0.438 206 L N 0.701 122.027 121.223 0.172 0.000 2.079 206 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 206 L C 2.748 179.715 176.870 0.162 0.000 1.081 206 L CA 1.183 56.096 54.840 0.121 0.000 0.752 206 L CB -0.418 41.658 42.059 0.029 0.000 0.896 206 L HN 0.239 nan 8.230 nan 0.000 0.433 207 R N 0.301 120.872 120.500 0.117 0.000 2.081 207 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 207 R C 2.392 178.748 176.300 0.092 0.000 1.131 207 R CA 1.339 57.492 56.100 0.089 0.000 0.960 207 R CB 0.027 30.371 30.300 0.073 0.000 0.856 207 R HN 0.239 nan 8.270 nan 0.000 0.436 208 K N -0.182 120.285 120.400 0.112 0.000 2.001 208 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 208 K C 1.952 178.602 176.600 0.083 0.000 1.048 208 K CA 1.512 57.855 56.287 0.093 0.000 0.932 208 K CB -0.443 32.117 32.500 0.099 0.000 0.715 208 K HN 0.117 nan 8.250 nan 0.000 0.437 209 F N 1.923 121.869 119.950 -0.008 0.000 2.045 209 F HA -0.369 4.157 4.527 -0.001 0.000 0.297 209 F C 2.140 177.907 175.800 -0.055 0.000 1.114 209 F CA 2.060 60.038 58.000 -0.037 0.000 1.207 209 F CB -0.688 38.282 39.000 -0.050 0.000 0.964 209 F HN 0.063 nan 8.300 nan 0.000 0.486 210 A N 0.633 123.412 122.820 -0.069 0.000 1.892 210 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 210 A C 2.107 179.550 177.584 -0.235 0.000 1.188 210 A CA 2.087 54.006 52.037 -0.196 0.000 0.631 210 A CB -1.139 17.844 19.000 -0.028 0.000 0.822 210 A HN 0.618 nan 8.150 nan 0.000 0.447 211 N N -0.053 118.567 118.700 -0.133 0.000 2.104 211 N HA -0.156 4.584 4.740 -0.001 0.000 0.190 211 N C 1.796 177.225 175.510 -0.134 0.000 1.024 211 N CA 1.678 54.669 53.050 -0.098 0.000 0.853 211 N CB -0.899 37.607 38.487 0.032 0.000 1.008 211 N HN 0.580 nan 8.380 nan 0.000 0.424 212 C N 1.631 120.821 119.300 -0.184 0.000 2.455 212 C HA -0.047 4.412 4.460 -0.001 0.000 0.281 212 C C 2.787 177.594 174.990 -0.304 0.000 1.237 212 C CA 0.359 59.237 59.018 -0.233 0.000 1.726 212 C CB -1.228 26.375 27.740 -0.228 0.000 2.068 212 C HN 0.556 nan 8.230 nan 0.000 0.466 213 I N 0.916 121.232 120.570 -0.424 0.000 2.567 213 I HA -0.001 4.168 4.170 -0.001 0.000 0.257 213 I C 2.180 178.155 176.117 -0.237 0.000 1.184 213 I CA 1.950 63.022 61.300 -0.381 0.000 1.451 213 I CB -0.992 36.680 38.000 -0.548 0.000 1.089 213 I HN 0.305 nan 8.210 nan 0.000 0.441 214 G N 1.709 110.371 108.800 -0.230 0.000 2.394 214 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.214 214 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.214 214 G C 1.499 176.342 174.900 -0.096 0.000 1.176 214 G CA 0.691 45.693 45.100 -0.164 0.000 0.786 214 G HN 0.336 nan 8.290 nan 0.000 0.533 215 L N 0.143 121.297 121.223 -0.116 0.000 2.027 215 L HA 0.090 4.429 4.340 -0.001 0.000 0.206 215 L C 2.605 179.362 176.870 -0.188 0.000 1.074 215 L CA 1.169 55.953 54.840 -0.093 0.000 0.745 215 L CB -0.687 41.311 42.059 -0.101 0.000 0.898 215 L HN 0.203 nan 8.230 nan 0.000 0.433 216 L N -1.011 120.058 121.223 -0.256 0.000 2.034 216 L HA -0.318 4.021 4.340 -0.001 0.000 0.217 216 L C 2.359 179.123 176.870 -0.176 0.000 1.077 216 L CA 2.102 56.777 54.840 -0.275 0.000 0.769 216 L CB -1.105 40.799 42.059 -0.259 0.000 0.890 216 L HN 0.352 nan 8.230 nan 0.000 0.435 217 F N -0.080 119.741 119.950 -0.216 0.000 2.095 217 F HA -0.267 4.260 4.527 -0.001 0.000 0.298 217 F C 2.459 178.168 175.800 -0.152 0.000 1.104 217 F CA 2.048 59.952 58.000 -0.159 0.000 1.232 217 F CB -0.281 38.641 39.000 -0.130 0.000 0.987 217 F HN 0.233 nan 8.300 nan 0.000 0.475 218 Q N -0.184 119.561 119.800 -0.091 0.000 2.230 218 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 218 Q C 2.513 178.438 176.000 -0.125 0.000 0.963 218 Q CA 1.323 56.996 55.803 -0.218 0.000 0.866 218 Q CB -0.709 27.647 28.738 -0.637 0.000 0.931 218 Q HN 0.405 nan 8.270 nan 0.000 0.452 219 V N 0.306 120.104 119.914 -0.194 0.000 2.239 219 V HA -0.181 3.938 4.120 -0.001 0.000 0.242 219 V C 2.442 178.430 176.094 -0.177 0.000 1.038 219 V CA 1.307 63.446 62.300 -0.268 0.000 1.002 219 V CB -0.584 30.920 31.823 -0.532 0.000 0.641 219 V HN 0.068 nan 8.190 nan 0.000 0.449 220 V N 0.609 120.382 119.914 -0.236 0.000 2.469 220 V HA -0.313 3.806 4.120 -0.001 0.000 0.251 220 V C 2.209 178.169 176.094 -0.224 0.000 1.064 220 V CA 2.424 64.598 62.300 -0.210 0.000 1.066 220 V CB -0.798 30.883 31.823 -0.236 0.000 0.667 220 V HN 0.658 nan 8.190 nan 0.000 0.461 221 D N -0.333 119.871 120.400 -0.327 0.000 2.224 221 D HA -0.152 4.487 4.640 -0.001 0.000 0.205 221 D C 1.769 177.998 176.300 -0.119 0.000 0.965 221 D CA 0.931 54.742 54.000 -0.315 0.000 0.852 221 D CB -0.024 40.475 40.800 -0.501 0.000 0.947 221 D HN 0.376 nan 8.370 nan 0.000 0.494 222 D N -0.496 119.882 120.400 -0.036 0.000 2.162 222 D HA -0.018 4.621 4.640 -0.001 0.000 0.203 222 D C 2.197 178.520 176.300 0.038 0.000 0.967 222 D CA 0.351 54.389 54.000 0.064 0.000 0.840 222 D CB -0.004 40.926 40.800 0.217 0.000 0.972 222 D HN 0.330 nan 8.370 nan 0.000 0.482 223 I N 0.687 121.260 120.570 0.006 0.000 2.179 223 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 223 I C 2.356 178.465 176.117 -0.014 0.000 1.088 223 I CA 0.747 62.048 61.300 0.000 0.000 1.357 223 I CB -0.187 37.800 38.000 -0.022 0.000 1.051 223 I HN -0.011 nan 8.210 nan 0.000 0.409 224 L N 0.313 121.511 121.223 -0.041 0.000 2.042 224 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 224 L C 1.879 178.737 176.870 -0.020 0.000 1.076 224 L CA 1.306 56.122 54.840 -0.040 0.000 0.749 224 L CB -0.758 41.260 42.059 -0.068 0.000 0.893 224 L HN 0.283 nan 8.230 nan 0.000 0.432 225 D N -0.587 119.806 120.400 -0.012 0.000 2.403 225 D HA -0.100 4.540 4.640 -0.001 0.000 0.227 225 D C 1.875 178.181 176.300 0.011 0.000 0.995 225 D CA 0.830 54.832 54.000 0.004 0.000 0.928 225 D CB 0.347 41.156 40.800 0.015 0.000 0.887 225 D HN 0.230 nan 8.370 nan 0.000 0.529 226 V N 0.042 119.962 119.914 0.010 0.000 3.307 226 V HA -0.038 4.081 4.120 -0.001 0.000 0.244 226 V C 1.494 177.592 176.094 0.006 0.000 1.196 226 V CA 1.080 63.388 62.300 0.013 0.000 1.132 226 V CB 0.670 32.506 31.823 0.021 0.000 0.875 226 V HN 0.194 nan 8.190 nan 0.000 0.468 227 T N 0.320 114.874 114.554 -0.000 0.000 3.218 227 T HA 0.340 4.690 4.350 -0.001 0.000 0.236 227 T C 0.036 174.732 174.700 -0.007 0.000 1.005 227 T CA -0.522 61.575 62.100 -0.005 0.000 1.055 227 T CB -0.473 68.388 68.868 -0.010 0.000 1.136 227 T HN 0.628 nan 8.240 nan 0.000 0.577 246 T N 1.016 115.577 114.554 0.012 0.000 2.900 246 T HA 0.913 5.262 4.350 -0.001 0.000 0.303 246 T C -1.158 173.541 174.700 -0.002 0.000 1.142 246 T CA -0.615 61.482 62.100 -0.004 0.000 1.007 246 T CB 1.989 70.843 68.868 -0.024 0.000 1.156 246 T HN 0.993 nan 8.240 nan 0.000 0.490 247 T N -0.957 113.593 114.554 -0.007 0.000 2.853 247 T HA 0.448 4.797 4.350 -0.001 0.000 0.311 247 T C 0.066 174.776 174.700 0.017 0.000 1.307 247 T CA -0.775 61.338 62.100 0.022 0.000 1.019 247 T CB 0.760 69.675 68.868 0.078 0.000 1.264 247 T HN 0.392 nan 8.240 nan 0.000 0.497 248 Y N 0.817 121.181 120.300 0.107 0.000 2.256 248 Y HA 0.057 4.606 4.550 -0.001 0.000 0.288 248 Y C -0.910 175.027 175.900 0.061 0.000 1.155 248 Y CA 1.398 59.556 58.100 0.097 0.000 1.203 248 Y CB -1.661 36.878 38.460 0.132 0.000 0.980 248 Y HN 0.545 nan 8.280 nan 0.000 0.530 249 P HA -0.091 nan 4.420 nan 0.000 0.218 249 P C 1.097 178.442 177.300 0.075 0.000 1.152 249 P CA 1.711 64.881 63.100 0.117 0.000 0.826 249 P CB 0.090 31.845 31.700 0.091 0.000 0.790 250 K N -0.779 119.657 120.400 0.060 0.000 2.211 250 K HA -0.034 4.286 4.320 -0.001 0.000 0.203 250 K C 1.860 178.477 176.600 0.028 0.000 1.050 250 K CA 0.989 57.297 56.287 0.035 0.000 0.945 250 K CB -0.408 32.105 32.500 0.023 0.000 0.732 250 K HN 0.156 nan 8.250 nan 0.000 0.451 251 L N 0.019 121.263 121.223 0.035 0.000 2.168 251 L HA 0.066 4.405 4.340 -0.001 0.000 0.203 251 L C 1.994 178.886 176.870 0.036 0.000 1.078 251 L CA 0.847 55.702 54.840 0.024 0.000 0.780 251 L CB 0.040 42.101 42.059 0.003 0.000 0.939 251 L HN 0.212 nan 8.230 nan 0.000 0.451 252 I N -4.128 116.481 120.570 0.066 0.000 4.338 252 I HA 0.512 4.682 4.170 -0.001 0.000 0.329 252 I C 0.585 176.731 176.117 0.049 0.000 1.378 252 I CA -0.166 61.163 61.300 0.050 0.000 1.170 252 I CB 0.668 38.696 38.000 0.047 0.000 1.206 252 I HN 0.103 nan 8.210 nan 0.000 0.432 253 G N 1.418 110.254 108.800 0.060 0.000 2.716 253 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.686 253 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.686 253 G C 0.071 175.006 174.900 0.058 0.000 1.337 253 G CA -0.405 44.725 45.100 0.050 0.000 0.829 253 G HN -0.003 nan 8.290 nan 0.000 0.599 254 V N 1.247 121.190 119.914 0.047 0.000 2.219 254 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 254 V C 2.676 178.792 176.094 0.036 0.000 1.053 254 V CA 3.042 65.368 62.300 0.043 0.000 1.009 254 V CB -0.941 30.898 31.823 0.028 0.000 0.636 254 V HN 0.973 nan 8.190 nan 0.000 0.445 255 E N -0.286 119.930 120.200 0.026 0.000 2.132 255 E HA -0.393 3.956 4.350 -0.001 0.000 0.218 255 E C 2.244 178.862 176.600 0.029 0.000 1.058 255 E CA 2.441 58.853 56.400 0.021 0.000 0.882 255 E CB -0.111 29.598 29.700 0.016 0.000 0.774 255 E HN 0.414 nan 8.360 nan 0.000 0.467 256 K N -0.029 120.391 120.400 0.033 0.000 2.025 256 K HA -0.042 4.277 4.320 -0.001 0.000 0.207 256 K C 2.223 178.859 176.600 0.060 0.000 1.049 256 K CA 1.431 57.739 56.287 0.036 0.000 0.933 256 K CB -0.282 32.232 32.500 0.023 0.000 0.714 256 K HN -0.025 nan 8.250 nan 0.000 0.438 257 S N 0.715 116.458 115.700 0.072 0.000 2.374 257 S HA -0.197 4.272 4.470 -0.001 0.000 0.227 257 S C 1.710 176.349 174.600 0.065 0.000 1.037 257 S CA 1.571 59.823 58.200 0.087 0.000 1.024 257 S CB -0.215 63.042 63.200 0.095 0.000 0.861 257 S HN 0.290 nan 8.310 nan 0.000 0.456 258 K N 0.793 121.218 120.400 0.043 0.000 2.057 258 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 258 K C 2.307 178.935 176.600 0.046 0.000 1.049 258 K CA 1.273 57.575 56.287 0.026 0.000 0.931 258 K CB -0.186 32.326 32.500 0.019 0.000 0.714 258 K HN 0.427 nan 8.250 nan 0.000 0.440 259 E N 0.306 120.544 120.200 0.064 0.000 2.070 259 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 259 E C 1.867 178.549 176.600 0.136 0.000 1.004 259 E CA 1.254 57.700 56.400 0.077 0.000 0.805 259 E CB -0.109 29.630 29.700 0.066 0.000 0.744 259 E HN 0.175 nan 8.360 nan 0.000 0.451 260 F N 1.163 121.079 119.950 -0.057 0.000 2.069 260 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 260 F C 2.195 177.931 175.800 -0.106 0.000 1.113 260 F CA 1.473 59.422 58.000 -0.085 0.000 1.214 260 F CB -1.114 37.806 39.000 -0.133 0.000 0.978 260 F HN 0.105 nan 8.300 nan 0.000 0.474 261 A N 0.115 122.876 122.820 -0.098 0.000 1.917 261 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 261 A C 2.051 179.536 177.584 -0.164 0.000 1.182 261 A CA 2.194 54.097 52.037 -0.223 0.000 0.633 261 A CB -1.076 17.836 19.000 -0.147 0.000 0.819 261 A HN 0.475 nan 8.150 nan 0.000 0.448 262 D N -0.807 119.557 120.400 -0.060 0.000 2.144 262 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 262 D C 2.193 178.463 176.300 -0.050 0.000 0.978 262 D CA 0.951 54.932 54.000 -0.032 0.000 0.833 262 D CB -0.370 40.444 40.800 0.023 0.000 0.961 262 D HN 0.433 nan 8.370 nan 0.000 0.470 263 R N 0.306 120.790 120.500 -0.027 0.000 2.073 263 R HA -0.033 4.306 4.340 -0.001 0.000 0.234 263 R C 2.613 178.857 176.300 -0.093 0.000 1.134 263 R CA 0.525 56.617 56.100 -0.012 0.000 0.952 263 R CB -0.470 29.883 30.300 0.088 0.000 0.850 263 R HN 0.224 nan 8.270 nan 0.000 0.433 264 L N 0.805 121.893 121.223 -0.225 0.000 2.042 264 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 264 L C 2.283 179.021 176.870 -0.220 0.000 1.076 264 L CA 1.396 56.054 54.840 -0.303 0.000 0.749 264 L CB -0.481 41.266 42.059 -0.520 0.000 0.893 264 L HN 0.236 nan 8.230 nan 0.000 0.432 265 N N 0.247 118.825 118.700 -0.203 0.000 2.216 265 N HA -0.203 4.536 4.740 -0.001 0.000 0.183 265 N C 1.921 177.363 175.510 -0.112 0.000 1.017 265 N CA 1.164 54.105 53.050 -0.183 0.000 0.861 265 N CB -0.033 38.322 38.487 -0.221 0.000 0.986 265 N HN 0.120 nan 8.380 nan 0.000 0.428 266 R N 0.287 120.738 120.500 -0.081 0.000 2.070 266 R HA -0.141 4.198 4.340 -0.001 0.000 0.233 266 R C 1.952 178.237 176.300 -0.024 0.000 1.137 266 R CA 1.676 57.751 56.100 -0.041 0.000 0.945 266 R CB -0.332 29.955 30.300 -0.022 0.000 0.845 266 R HN 0.183 nan 8.270 nan 0.000 0.430 267 E N 0.368 120.550 120.200 -0.029 0.000 2.038 267 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 267 E C 1.767 178.381 176.600 0.023 0.000 1.000 267 E CA 1.902 58.300 56.400 -0.005 0.000 0.803 267 E CB -0.341 29.350 29.700 -0.015 0.000 0.750 267 E HN 0.454 nan 8.360 nan 0.000 0.448 268 A N 0.511 123.326 122.820 -0.008 0.000 1.892 268 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 268 A C 2.164 179.904 177.584 0.260 0.000 1.188 268 A CA 2.083 54.166 52.037 0.077 0.000 0.631 268 A CB -0.777 18.119 19.000 -0.174 0.000 0.822 268 A HN 0.429 nan 8.150 nan 0.000 0.447 269 Q N -0.853 119.021 119.800 0.123 0.000 2.291 269 Q HA -0.166 4.173 4.340 -0.001 0.000 0.205 269 Q C 1.797 177.826 176.000 0.048 0.000 0.970 269 Q CA 1.325 57.179 55.803 0.085 0.000 0.876 269 Q CB -0.115 28.629 28.738 0.010 0.000 0.935 269 Q HN 0.792 nan 8.270 nan 0.000 0.455 270 E N 0.196 120.426 120.200 0.049 0.000 2.112 270 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 270 E C 1.954 178.587 176.600 0.056 0.000 0.979 270 E CA 0.414 56.828 56.400 0.024 0.000 0.814 270 E CB 0.192 29.903 29.700 0.019 0.000 0.762 270 E HN 0.256 nan 8.360 nan 0.000 0.460 271 Q N 0.221 120.092 119.800 0.117 0.000 2.297 271 Q HA -0.129 4.211 4.340 -0.001 0.000 0.208 271 Q C 1.925 178.077 176.000 0.253 0.000 0.981 271 Q CA 1.042 56.949 55.803 0.172 0.000 0.876 271 Q CB -0.112 28.759 28.738 0.221 0.000 0.921 271 Q HN 0.404 nan 8.270 nan 0.000 0.446 272 L N -0.818 120.497 121.223 0.153 0.000 2.607 272 L HA 0.140 4.479 4.340 -0.001 0.000 0.228 272 L C 1.831 178.843 176.870 0.237 0.000 1.123 272 L CA -0.197 54.774 54.840 0.217 0.000 0.890 272 L CB -0.348 41.609 42.059 -0.170 0.000 1.103 272 L HN 0.047 nan 8.230 nan 0.000 0.468 273 L N 0.012 121.261 121.223 0.044 0.000 2.129 273 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 273 L C 2.486 179.218 176.870 -0.229 0.000 1.087 273 L CA 1.239 55.992 54.840 -0.146 0.000 0.757 273 L CB -0.610 41.266 42.059 -0.305 0.000 0.896 273 L HN 0.488 nan 8.230 nan 0.000 0.434 274 H N -1.716 117.348 119.070 -0.010 0.000 2.595 274 H HA 0.153 4.708 4.556 -0.001 0.000 0.265 274 H C 0.718 175.971 175.328 -0.124 0.000 0.953 274 H CA -0.240 55.737 56.048 -0.120 0.000 1.197 274 H CB 0.134 29.757 29.762 -0.231 0.000 1.438 274 H HN 0.102 nan 8.280 nan 0.000 0.531 275 F N 0.896 120.884 119.950 0.064 0.000 2.472 275 F HA 0.094 4.620 4.527 -0.001 0.000 0.312 275 F C 1.441 177.305 175.800 0.107 0.000 1.256 275 F CA -0.248 57.769 58.000 0.029 0.000 1.275 275 F CB 0.047 39.027 39.000 -0.033 0.000 1.228 275 F HN 0.018 nan 8.300 nan 0.000 0.567 276 H N 1.553 120.774 119.070 0.251 0.000 3.034 276 H HA -0.020 4.535 4.556 -0.001 0.000 0.324 276 H C -1.505 173.849 175.328 0.043 0.000 1.015 276 H CA -1.107 55.070 56.048 0.214 0.000 1.429 276 H CB 0.392 30.402 29.762 0.413 0.000 1.429 276 H HN 0.269 nan 8.280 nan 0.000 0.585 277 P HA -0.239 nan 4.420 nan 0.000 0.216 277 P C 0.656 177.789 177.300 -0.278 0.000 1.154 277 P CA 1.648 64.552 63.100 -0.327 0.000 0.865 277 P CB 0.182 31.558 31.700 -0.541 0.000 0.789 278 H N -1.134 117.957 119.070 0.035 0.000 2.333 278 H HA 0.067 4.623 4.556 -0.001 0.000 0.302 278 H C 1.885 177.222 175.328 0.014 0.000 1.075 278 H CA 1.000 57.060 56.048 0.020 0.000 1.348 278 H CB -1.030 28.749 29.762 0.029 0.000 1.393 278 H HN 0.072 nan 8.280 nan 0.000 0.509 279 R N 0.404 121.055 120.500 0.252 0.000 2.189 279 R HA 0.184 4.523 4.340 -0.001 0.000 0.218 279 R C 2.099 178.382 176.300 -0.028 0.000 1.074 279 R CA 0.746 56.913 56.100 0.111 0.000 0.991 279 R CB 0.078 30.460 30.300 0.137 0.000 0.883 279 R HN 0.396 nan 8.270 nan 0.000 0.457 280 A N 0.901 123.694 122.820 -0.045 0.000 2.081 280 A HA 0.189 4.509 4.320 -0.001 0.000 0.214 280 A C 2.249 179.724 177.584 -0.181 0.000 1.158 280 A CA 0.770 52.707 52.037 -0.166 0.000 0.724 280 A CB -0.155 18.775 19.000 -0.117 0.000 0.826 280 A HN 0.290 nan 8.150 nan 0.000 0.463 281 A N 1.310 124.046 122.820 -0.139 0.000 1.896 281 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 281 A C 0.243 177.700 177.584 -0.213 0.000 1.206 281 A CA 2.289 54.229 52.037 -0.160 0.000 0.647 281 A CB -1.842 17.083 19.000 -0.124 0.000 0.828 281 A HN 0.441 nan 8.150 nan 0.000 0.455 282 P HA -0.164 nan 4.420 nan 0.000 0.215 282 P C 1.505 178.710 177.300 -0.159 0.000 1.157 282 P CA 1.159 64.053 63.100 -0.345 0.000 0.874 282 P CB -0.182 31.152 31.700 -0.609 0.000 0.790 283 L N -1.499 119.626 121.223 -0.164 0.000 2.017 283 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 283 L C 2.515 179.366 176.870 -0.032 0.000 1.073 283 L CA 1.403 56.184 54.840 -0.099 0.000 0.745 283 L CB -1.001 40.780 42.059 -0.464 0.000 0.894 283 L HN -0.090 nan 8.230 nan 0.000 0.432 284 I N 0.328 120.819 120.570 -0.133 0.000 2.151 284 I HA -0.352 3.818 4.170 -0.001 0.000 0.243 284 I C 2.856 178.870 176.117 -0.173 0.000 1.080 284 I CA 1.412 62.652 61.300 -0.100 0.000 1.339 284 I CB -0.557 37.364 38.000 -0.132 0.000 1.039 284 I HN 0.247 nan 8.210 nan 0.000 0.409 285 A N 0.598 123.251 122.820 -0.278 0.000 1.902 285 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 285 A C 2.274 179.386 177.584 -0.786 0.000 1.181 285 A CA 1.698 53.418 52.037 -0.529 0.000 0.623 285 A CB -0.785 17.861 19.000 -0.590 0.000 0.818 285 A HN 0.432 nan 8.150 nan 0.000 0.443 286 L N -0.553 120.360 121.223 -0.516 0.000 2.141 286 L HA 0.028 4.367 4.340 -0.001 0.000 0.209 286 L C 2.569 179.388 176.870 -0.086 0.000 1.094 286 L CA 1.904 56.603 54.840 -0.236 0.000 0.763 286 L CB -0.599 41.532 42.059 0.120 0.000 0.908 286 L HN 0.329 nan 8.230 nan 0.000 0.437 287 A N -0.055 122.717 122.820 -0.081 0.000 1.845 287 A HA -0.231 4.088 4.320 -0.001 0.000 0.215 287 A C 2.144 179.595 177.584 -0.221 0.000 1.195 287 A CA 1.921 53.888 52.037 -0.117 0.000 0.616 287 A CB -0.919 18.053 19.000 -0.047 0.000 0.832 287 A HN 0.594 nan 8.150 nan 0.000 0.443 288 N N -1.322 117.209 118.700 -0.283 0.000 2.061 288 N HA -0.220 4.519 4.740 -0.001 0.000 0.193 288 N C 1.650 176.924 175.510 -0.394 0.000 1.030 288 N CA 1.922 54.702 53.050 -0.449 0.000 0.856 288 N CB -0.670 37.612 38.487 -0.342 0.000 1.023 288 N HN 0.659 nan 8.380 nan 0.000 0.424 289 Y N 1.761 121.864 120.300 -0.330 0.000 2.193 289 Y HA -0.126 4.423 4.550 -0.001 0.000 0.285 289 Y C 2.200 178.048 175.900 -0.087 0.000 1.166 289 Y CA 1.386 59.389 58.100 -0.162 0.000 1.181 289 Y CB -0.282 38.109 38.460 -0.114 0.000 0.976 289 Y HN 0.039 nan 8.280 nan 0.000 0.520 290 I N -0.388 120.149 120.570 -0.056 0.000 2.546 290 I HA -0.210 3.959 4.170 -0.001 0.000 0.255 290 I C 2.517 178.506 176.117 -0.213 0.000 1.163 290 I CA 0.912 62.175 61.300 -0.061 0.000 1.457 290 I CB -0.575 37.438 38.000 0.020 0.000 1.092 290 I HN 0.330 nan 8.210 nan 0.000 0.434 291 A N 0.300 122.928 122.820 -0.319 0.000 1.903 291 A HA -0.047 4.272 4.320 -0.001 0.000 0.213 291 A C 1.339 178.850 177.584 -0.122 0.000 1.185 291 A CA 0.785 52.623 52.037 -0.331 0.000 0.628 291 A CB -0.530 18.122 19.000 -0.580 0.000 0.830 291 A HN 0.479 nan 8.150 nan 0.000 0.446 292 Y N 1.248 121.435 120.300 -0.189 0.000 2.845 292 Y HA 0.300 4.850 4.550 -0.001 0.000 0.385 292 Y C 0.101 175.858 175.900 -0.238 0.000 1.133 292 Y CA -0.887 57.107 58.100 -0.176 0.000 1.660 292 Y CB 0.012 38.395 38.460 -0.128 0.000 1.683 292 Y HN 0.211 nan 8.280 nan 0.000 0.503 293 R N 0.315 120.730 120.500 -0.141 0.000 2.540 293 R HA 0.211 4.550 4.340 -0.001 0.000 0.287 293 R C -0.250 175.984 176.300 -0.110 0.000 0.980 293 R CA -0.671 55.294 56.100 -0.225 0.000 0.966 293 R CB 1.335 31.444 30.300 -0.319 0.000 1.106 293 R HN 0.389 nan 8.270 nan 0.000 0.480 294 D N 1.114 121.468 120.400 -0.077 0.000 2.339 294 D HA 0.008 4.647 4.640 -0.001 0.000 0.217 294 D C 0.131 176.409 176.300 -0.037 0.000 1.050 294 D CA 0.606 54.580 54.000 -0.043 0.000 0.856 294 D CB 0.284 41.071 40.800 -0.021 0.000 0.922 294 D HN 0.576 nan 8.370 nan 0.000 0.518 295 N N 0.000 118.672 118.700 -0.047 0.000 1.763 295 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 295 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 295 N CB 0.000 38.489 38.487 0.003 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667