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 1jsl_1_D DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSAATG TQTTGYKAGA LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.003 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 5 P HA 0.198 nan 4.420 nan 0.000 0.277 5 P C -1.377 175.921 177.300 -0.004 0.000 1.240 5 P CA -0.407 62.691 63.100 -0.002 0.000 0.798 5 P CB 0.574 32.273 31.700 -0.000 0.000 0.979 6 N N 1.574 120.271 118.700 -0.004 0.000 2.439 6 N HA 0.317 5.004 4.740 -0.087 0.000 0.249 6 N C -0.450 175.056 175.510 -0.007 0.000 1.003 6 N CA -0.551 52.496 53.050 -0.005 0.000 0.942 6 N CB 0.599 39.084 38.487 -0.004 0.000 1.115 6 N HN 0.272 nan 8.380 nan 0.000 0.505 7 I N 2.568 123.133 120.570 -0.010 0.000 2.433 7 I HA 0.326 4.443 4.170 -0.087 0.000 0.292 7 I C -0.069 176.038 176.117 -0.018 0.000 1.001 7 I CA -0.860 60.431 61.300 -0.015 0.000 1.119 7 I CB 1.701 39.692 38.000 -0.015 0.000 1.289 7 I HN 0.169 nan 8.210 nan 0.000 0.438 8 V N 7.030 126.930 119.914 -0.024 0.000 2.439 8 V HA 0.402 4.469 4.120 -0.087 0.000 0.282 8 V C 0.346 176.417 176.094 -0.039 0.000 1.039 8 V CA -0.500 61.784 62.300 -0.025 0.000 0.913 8 V CB 1.933 33.742 31.823 -0.024 0.000 0.983 8 V HN 0.418 nan 8.190 nan 0.000 0.460 9 I N 5.907 126.458 120.570 -0.033 0.000 2.307 9 I HA 0.256 4.374 4.170 -0.087 0.000 0.287 9 I C -0.543 175.551 176.117 -0.038 0.000 1.054 9 I CA -0.480 60.795 61.300 -0.042 0.000 1.218 9 I CB 1.217 39.200 38.000 -0.029 0.000 1.398 9 I HN 0.377 nan 8.210 nan 0.000 0.475 10 L N 7.110 128.293 121.223 -0.068 0.000 2.268 10 L HA 0.532 4.820 4.340 -0.087 0.000 0.289 10 L C 0.383 177.226 176.870 -0.046 0.000 1.064 10 L CA -0.011 54.797 54.840 -0.053 0.000 0.824 10 L CB 0.696 42.684 42.059 -0.119 0.000 1.202 10 L HN 0.612 nan 8.230 nan 0.000 0.433 11 A N 2.870 125.703 122.820 0.022 0.000 2.309 11 A HA 0.578 4.846 4.320 -0.087 0.000 0.298 11 A C 0.851 178.497 177.584 0.103 0.000 1.165 11 A CA 0.247 52.306 52.037 0.037 0.000 0.821 11 A CB 0.471 19.490 19.000 0.032 0.000 1.102 11 A HN 0.857 nan 8.150 nan 0.000 0.500 12 T N -1.077 113.525 114.554 0.079 0.000 2.975 12 T HA 0.542 4.839 4.350 -0.087 0.000 0.261 12 T C 0.936 175.652 174.700 0.027 0.000 0.984 12 T CA 1.110 63.281 62.100 0.117 0.000 0.911 12 T CB -0.074 68.845 68.868 0.085 0.000 1.127 12 T HN 2.438 nan 8.240 nan 0.000 0.514 13 G N 0.278 109.084 108.800 0.011 0.000 2.250 13 G HA2 0.443 4.350 3.960 -0.087 0.000 0.189 13 G HA3 0.443 4.350 3.960 -0.087 0.000 0.189 13 G C 0.219 175.128 174.900 0.015 0.000 1.298 13 G CA 0.064 45.167 45.100 0.004 0.000 1.246 13 G HN 1.860 nan 8.290 nan 0.000 0.513 14 G N -2.693 106.123 108.800 0.026 0.000 2.756 14 G HA2 0.251 4.159 3.960 -0.087 0.000 0.678 14 G HA3 0.251 4.159 3.960 -0.087 0.000 0.678 14 G C 0.820 175.785 174.900 0.107 0.000 1.349 14 G CA 0.688 45.835 45.100 0.078 0.000 0.847 14 G HN 1.853 nan 8.290 nan 0.000 0.548 15 T N 0.255 114.900 114.554 0.150 0.000 2.929 15 T HA -0.064 4.234 4.350 -0.087 0.000 0.271 15 T C 2.391 177.069 174.700 -0.038 0.000 1.085 15 T CA 1.512 63.664 62.100 0.087 0.000 1.125 15 T CB -0.136 68.811 68.868 0.132 0.000 0.874 15 T HN 0.604 nan 8.240 nan 0.000 0.494 16 I N 0.549 121.128 120.570 0.015 0.000 2.756 16 I HA -0.014 4.103 4.170 -0.087 0.000 0.262 16 I C 1.689 177.797 176.117 -0.015 0.000 1.225 16 I CA 0.616 61.913 61.300 -0.005 0.000 1.472 16 I CB -0.083 37.930 38.000 0.021 0.000 1.094 16 I HN 0.162 nan 8.210 nan 0.000 0.454 17 A N 0.124 122.943 122.820 -0.001 0.000 2.594 17 A HA 0.511 4.779 4.320 -0.087 0.000 0.287 17 A C 0.821 178.406 177.584 0.002 0.000 1.227 17 A CA 0.023 52.060 52.037 0.001 0.000 0.952 17 A CB -0.465 18.545 19.000 0.016 0.000 1.161 17 A HN 0.367 nan 8.150 nan 0.000 0.524 18 G N -0.610 108.171 108.800 -0.032 0.000 2.507 18 G HA2 0.478 4.386 3.960 -0.087 0.000 0.271 18 G HA3 0.478 4.386 3.960 -0.087 0.000 0.271 18 G C -0.257 174.605 174.900 -0.062 0.000 1.189 18 G CA 0.162 45.246 45.100 -0.027 0.000 0.859 18 G HN 0.453 nan 8.290 nan 0.000 0.542 19 S N -1.158 114.551 115.700 0.015 0.000 2.541 19 S HA 0.789 5.207 4.470 -0.087 0.000 0.271 19 S C -0.493 174.149 174.600 0.070 0.000 1.133 19 S CA 0.081 58.288 58.200 0.011 0.000 0.876 19 S CB 1.564 64.775 63.200 0.017 0.000 1.105 19 S HN 1.659 nan 8.310 nan 0.000 0.470 20 A N 1.783 124.631 122.820 0.047 0.000 2.566 20 A HA 0.878 5.145 4.320 -0.087 0.000 0.292 20 A C 0.671 178.278 177.584 0.039 0.000 1.112 20 A CA -0.096 51.985 52.037 0.073 0.000 0.707 20 A CB 0.803 19.863 19.000 0.100 0.000 1.302 20 A HN 1.487 nan 8.150 nan 0.000 0.409 21 A N -0.060 122.782 122.820 0.037 0.000 2.119 21 A HA 0.377 4.644 4.320 -0.087 0.000 0.217 21 A C 1.187 178.782 177.584 0.018 0.000 1.153 21 A CA 2.041 54.093 52.037 0.024 0.000 0.692 21 A CB -0.635 18.378 19.000 0.022 0.000 0.799 21 A HN 1.813 nan 8.150 nan 0.000 0.458 22 T N -6.264 108.303 114.554 0.022 0.000 2.883 22 T HA 0.548 4.846 4.350 -0.087 0.000 0.296 22 T C 0.933 175.641 174.700 0.013 0.000 1.117 22 T CA 0.046 62.155 62.100 0.016 0.000 1.006 22 T CB 1.394 70.272 68.868 0.017 0.000 1.191 22 T HN 0.272 nan 8.240 nan 0.000 0.508 23 G N -0.026 108.779 108.800 0.007 0.000 2.650 23 G HA2 0.040 3.948 3.960 -0.087 0.000 0.214 23 G HA3 0.040 3.948 3.960 -0.087 0.000 0.214 23 G C 1.282 176.186 174.900 0.007 0.000 1.136 23 G CA 0.946 46.047 45.100 0.002 0.000 0.789 23 G HN 1.013 nan 8.290 nan 0.000 0.536 24 T N -2.547 112.016 114.554 0.014 0.000 3.081 24 T HA 0.168 4.465 4.350 -0.087 0.000 0.255 24 T C 1.148 175.868 174.700 0.033 0.000 1.113 24 T CA -0.042 62.070 62.100 0.019 0.000 1.082 24 T CB 0.080 68.958 68.868 0.017 0.000 0.939 24 T HN 0.263 nan 8.240 nan 0.000 0.506 25 Q N 2.547 122.373 119.800 0.043 0.000 2.344 25 Q HA 0.223 4.511 4.340 -0.087 0.000 0.253 25 Q C 0.428 176.493 176.000 0.109 0.000 1.050 25 Q CA -0.016 55.832 55.803 0.074 0.000 0.912 25 Q CB 0.489 29.276 28.738 0.081 0.000 1.258 25 Q HN 0.543 nan 8.270 nan 0.000 0.443 26 T N -0.940 113.691 114.554 0.128 0.000 3.044 26 T HA 0.143 4.441 4.350 -0.087 0.000 0.260 26 T C 0.404 175.315 174.700 0.350 0.000 1.019 26 T CA 0.211 62.411 62.100 0.167 0.000 0.921 26 T CB 0.295 69.217 68.868 0.091 0.000 1.053 26 T HN 0.553 nan 8.240 nan 0.000 0.533 27 T N -2.866 111.851 114.554 0.271 0.000 2.896 27 T HA 0.603 4.900 4.350 -0.087 0.000 0.297 27 T C 0.994 175.676 174.700 -0.030 0.000 1.108 27 T CA -0.046 62.119 62.100 0.109 0.000 1.004 27 T CB 1.318 70.206 68.868 0.034 0.000 1.159 27 T HN 0.775 nan 8.240 nan 0.000 0.499 28 G N 0.897 109.533 108.800 -0.274 0.000 2.168 28 G HA2 -0.265 3.643 3.960 -0.087 0.000 0.263 28 G HA3 -0.265 3.643 3.960 -0.087 0.000 0.263 28 G C 0.042 174.820 174.900 -0.203 0.000 0.977 28 G CA 0.774 45.740 45.100 -0.224 0.000 0.659 28 G HN 1.405 nan 8.290 nan 0.000 0.533 29 Y N -0.949 119.354 120.300 0.006 0.000 2.220 29 Y HA 0.675 5.171 4.550 -0.089 0.000 0.347 29 Y C 0.828 176.731 175.900 0.006 0.000 1.311 29 Y CA -0.745 57.359 58.100 0.006 0.000 1.593 29 Y CB 0.696 39.161 38.460 0.009 0.000 1.419 29 Y HN 0.141 nan 8.280 nan 0.000 0.614 30 K N 1.399 121.957 120.400 0.264 0.000 2.253 30 K HA 0.644 4.912 4.320 -0.087 0.000 0.277 30 K C -0.830 175.925 176.600 0.258 0.000 1.053 30 K CA -0.540 55.845 56.287 0.163 0.000 0.892 30 K CB 0.611 33.166 32.500 0.091 0.000 1.102 30 K HN 0.915 nan 8.250 nan 0.000 0.469 31 A N 2.573 125.525 122.820 0.221 0.000 2.304 31 A HA 0.529 4.797 4.320 -0.087 0.000 0.271 31 A C 0.759 178.403 177.584 0.100 0.000 1.091 31 A CA 0.166 52.330 52.037 0.211 0.000 0.812 31 A CB 0.240 19.362 19.000 0.202 0.000 1.056 31 A HN 1.045 nan 8.150 nan 0.000 0.489 32 G N -0.864 107.979 108.800 0.073 0.000 2.323 32 G HA2 0.074 3.982 3.960 -0.087 0.000 0.292 32 G HA3 0.074 3.982 3.960 -0.087 0.000 0.292 32 G C 0.725 175.645 174.900 0.032 0.000 1.040 32 G CA 0.888 46.011 45.100 0.039 0.000 0.942 32 G HN 1.876 nan 8.290 nan 0.000 0.506 33 A N -1.093 121.749 122.820 0.037 0.000 2.035 33 A HA 0.655 4.922 4.320 -0.087 0.000 0.208 33 A C 1.236 178.829 177.584 0.016 0.000 1.206 33 A CA 0.668 52.722 52.037 0.028 0.000 0.773 33 A CB 0.289 19.312 19.000 0.039 0.000 0.878 33 A HN 0.639 nan 8.150 nan 0.000 0.469 34 L N 0.199 121.430 121.223 0.012 0.000 2.343 34 L HA 0.569 4.856 4.340 -0.087 0.000 0.275 34 L C 0.873 177.746 176.870 0.005 0.000 1.056 34 L CA -0.785 54.058 54.840 0.005 0.000 0.804 34 L CB 1.242 43.301 42.059 -0.001 0.000 1.203 34 L HN 0.256 nan 8.230 nan 0.000 0.440 35 G N 0.321 109.123 108.800 0.003 0.000 2.572 35 G HA2 0.296 4.203 3.960 -0.087 0.000 0.261 35 G HA3 0.296 4.203 3.960 -0.087 0.000 0.261 35 G C 0.837 175.739 174.900 0.003 0.000 1.197 35 G CA -0.464 44.638 45.100 0.003 0.000 0.870 35 G HN 0.492 nan 8.290 nan 0.000 0.548 36 V N 0.566 120.484 119.914 0.006 0.000 2.332 36 V HA -0.178 3.889 4.120 -0.087 0.000 0.248 36 V C 2.369 178.463 176.094 -0.000 0.000 1.055 36 V CA 2.958 65.260 62.300 0.004 0.000 1.038 36 V CB -0.637 31.190 31.823 0.007 0.000 0.651 36 V HN 0.748 nan 8.190 nan 0.000 0.450 37 D N -0.635 119.764 120.400 -0.000 0.000 2.218 37 D HA -0.134 4.454 4.640 -0.087 0.000 0.204 37 D C 2.207 178.505 176.300 -0.004 0.000 0.976 37 D CA 1.703 55.702 54.000 -0.002 0.000 0.853 37 D CB -0.311 40.488 40.800 -0.002 0.000 0.939 37 D HN 0.471 nan 8.370 nan 0.000 0.481 38 T N 0.366 114.918 114.554 -0.003 0.000 2.777 38 T HA -0.046 4.252 4.350 -0.087 0.000 0.266 38 T C 2.014 176.710 174.700 -0.007 0.000 1.040 38 T CA 0.576 62.673 62.100 -0.005 0.000 1.141 38 T CB -0.189 68.676 68.868 -0.004 0.000 0.868 38 T HN 0.141 nan 8.240 nan 0.000 0.444 39 L N 0.307 121.526 121.223 -0.007 0.000 2.046 39 L HA -0.025 4.263 4.340 -0.087 0.000 0.208 39 L C 2.464 179.328 176.870 -0.009 0.000 1.077 39 L CA 1.228 56.062 54.840 -0.009 0.000 0.747 39 L CB -0.656 41.398 42.059 -0.007 0.000 0.896 39 L HN 0.271 nan 8.230 nan 0.000 0.432 40 I N 0.165 120.730 120.570 -0.008 0.000 2.179 40 I HA -0.279 3.838 4.170 -0.087 0.000 0.242 40 I C 2.082 178.195 176.117 -0.008 0.000 1.088 40 I CA 1.178 62.473 61.300 -0.008 0.000 1.357 40 I CB -0.440 37.556 38.000 -0.007 0.000 1.051 40 I HN 0.354 nan 8.210 nan 0.000 0.409 41 N N 1.109 119.805 118.700 -0.007 0.000 2.453 41 N HA -0.078 4.610 4.740 -0.087 0.000 0.183 41 N C 1.740 177.245 175.510 -0.008 0.000 1.041 41 N CA 1.264 54.310 53.050 -0.007 0.000 0.900 41 N CB -0.159 38.325 38.487 -0.006 0.000 0.961 41 N HN 0.362 nan 8.380 nan 0.000 0.443 42 A N -0.018 122.797 122.820 -0.009 0.000 2.016 42 A HA 0.043 4.311 4.320 -0.087 0.000 0.217 42 A C 1.292 178.870 177.584 -0.010 0.000 1.162 42 A CA 0.569 52.600 52.037 -0.010 0.000 0.662 42 A CB 0.227 19.220 19.000 -0.012 0.000 0.812 42 A HN 0.105 nan 8.150 nan 0.000 0.450 43 V N 1.724 121.632 119.914 -0.010 0.000 2.361 43 V HA 0.254 4.322 4.120 -0.087 0.000 0.252 43 V C -1.968 174.120 176.094 -0.009 0.000 0.986 43 V CA -1.347 60.947 62.300 -0.010 0.000 1.033 43 V CB 1.261 33.077 31.823 -0.012 0.000 1.282 43 V HN 0.284 nan 8.190 nan 0.000 0.514 44 P HA -0.148 nan 4.420 nan 0.000 0.223 44 P C 0.997 178.293 177.300 -0.008 0.000 1.144 44 P CA 1.054 64.149 63.100 -0.008 0.000 0.783 44 P CB 0.563 32.259 31.700 -0.007 0.000 0.771 45 E N 0.204 120.399 120.200 -0.008 0.000 2.265 45 E HA -0.124 4.173 4.350 -0.087 0.000 0.196 45 E C 2.022 178.616 176.600 -0.009 0.000 0.996 45 E CA 1.069 57.464 56.400 -0.008 0.000 0.832 45 E CB -1.175 28.519 29.700 -0.009 0.000 0.756 45 E HN 0.260 nan 8.360 nan 0.000 0.491 46 V N -0.727 119.182 119.914 -0.010 0.000 2.490 46 V HA -0.248 3.819 4.120 -0.087 0.000 0.250 46 V C 1.641 177.730 176.094 -0.009 0.000 1.061 46 V CA 1.626 63.920 62.300 -0.011 0.000 1.064 46 V CB -0.402 31.414 31.823 -0.012 0.000 0.670 46 V HN 0.097 nan 8.190 nan 0.000 0.461 47 K N 0.339 120.734 120.400 -0.008 0.000 2.442 47 K HA -0.004 4.264 4.320 -0.087 0.000 0.198 47 K C 1.978 178.573 176.600 -0.007 0.000 1.042 47 K CA 0.993 57.275 56.287 -0.007 0.000 0.958 47 K CB -0.145 32.351 32.500 -0.006 0.000 0.766 47 K HN 0.537 nan 8.250 nan 0.000 0.474 48 K N 0.214 120.609 120.400 -0.007 0.000 2.379 48 K HA 0.107 4.375 4.320 -0.087 0.000 0.194 48 K C 1.504 178.099 176.600 -0.008 0.000 1.031 48 K CA 0.319 56.602 56.287 -0.007 0.000 1.037 48 K CB 0.391 32.887 32.500 -0.007 0.000 0.824 48 K HN 0.097 nan 8.250 nan 0.000 0.516 49 L N -0.145 121.073 121.223 -0.009 0.000 2.408 49 L HA 0.235 4.522 4.340 -0.087 0.000 0.215 49 L C 0.655 177.520 176.870 -0.008 0.000 1.081 49 L CA -0.179 54.656 54.840 -0.009 0.000 0.840 49 L CB 0.402 42.454 42.059 -0.011 0.000 1.002 49 L HN -0.014 nan 8.230 nan 0.000 0.468 50 A N -0.467 122.349 122.820 -0.008 0.000 2.566 50 A HA 0.416 4.683 4.320 -0.087 0.000 0.290 50 A C -1.425 176.155 177.584 -0.007 0.000 1.071 50 A CA -0.657 51.376 52.037 -0.007 0.000 0.658 50 A CB 0.618 19.614 19.000 -0.007 0.000 1.285 50 A HN 0.131 nan 8.150 nan 0.000 0.427 51 N N 0.309 119.006 118.700 -0.006 0.000 2.437 51 N HA 0.451 5.138 4.740 -0.087 0.000 0.243 51 N C -0.273 175.233 175.510 -0.007 0.000 1.041 51 N CA -0.329 52.718 53.050 -0.006 0.000 0.940 51 N CB 1.464 39.949 38.487 -0.005 0.000 1.133 51 N HN 0.713 nan 8.380 nan 0.000 0.506 52 V N 0.235 120.145 119.914 -0.007 0.000 2.612 52 V HA 0.583 4.650 4.120 -0.087 0.000 0.301 52 V C -0.164 175.925 176.094 -0.007 0.000 1.046 52 V CA -0.646 61.648 62.300 -0.009 0.000 0.946 52 V CB 1.841 33.658 31.823 -0.011 0.000 1.003 52 V HN 0.481 nan 8.190 nan 0.000 0.459 53 K N 3.042 123.437 120.400 -0.008 0.000 2.578 53 K HA 0.548 4.816 4.320 -0.087 0.000 0.250 53 K C -0.220 176.377 176.600 -0.006 0.000 0.955 53 K CA 0.027 56.311 56.287 -0.005 0.000 0.825 53 K CB 1.609 34.107 32.500 -0.004 0.000 1.151 53 K HN 1.178 nan 8.250 nan 0.000 0.432 54 G N 2.695 111.493 108.800 -0.003 0.000 2.395 54 G HA2 0.302 4.210 3.960 -0.087 0.000 0.283 54 G HA3 0.302 4.210 3.960 -0.087 0.000 0.283 54 G C -1.014 173.890 174.900 0.007 0.000 1.178 54 G CA -0.250 44.850 45.100 -0.001 0.000 0.837 54 G HN 0.637 nan 8.290 nan 0.000 0.518 55 E N 0.870 121.079 120.200 0.015 0.000 2.260 55 E HA 0.240 4.538 4.350 -0.087 0.000 0.266 55 E C -1.004 175.628 176.600 0.053 0.000 0.887 55 E CA -0.716 55.703 56.400 0.032 0.000 0.777 55 E CB 1.645 31.368 29.700 0.039 0.000 1.205 55 E HN 0.314 nan 8.360 nan 0.000 0.414 56 Q N 4.601 124.429 119.800 0.047 0.000 2.472 56 Q HA 0.162 4.449 4.340 -0.087 0.000 0.227 56 Q C -0.156 175.891 176.000 0.078 0.000 1.156 56 Q CA -0.003 55.832 55.803 0.054 0.000 0.924 56 Q CB 0.064 28.812 28.738 0.018 0.000 1.354 56 Q HN 0.700 nan 8.270 nan 0.000 0.525 57 F N 1.870 121.806 119.950 -0.023 0.000 2.113 57 F HA -0.016 4.507 4.527 -0.006 0.000 0.297 57 F C 0.504 176.291 175.800 -0.021 0.000 1.103 57 F CA 1.245 59.233 58.000 -0.021 0.000 1.248 57 F CB 0.350 39.337 39.000 -0.022 0.000 0.999 57 F HN 0.517 nan 8.300 nan 0.000 0.475 58 S N -1.263 114.481 115.700 0.074 0.000 2.661 58 S HA 0.371 4.788 4.470 -0.087 0.000 0.268 58 S C -1.358 173.259 174.600 0.030 0.000 1.162 58 S CA -1.008 57.176 58.200 -0.027 0.000 0.817 58 S CB 1.458 64.646 63.200 -0.020 0.000 1.141 58 S HN 0.127 nan 8.310 nan 0.000 0.477 59 N N 0.855 119.555 118.700 0.000 0.000 2.722 59 N HA 0.432 5.119 4.740 -0.087 0.000 0.242 59 N C -1.031 174.478 175.510 -0.002 0.000 1.398 59 N CA -0.159 52.894 53.050 0.006 0.000 0.755 59 N CB 0.877 39.365 38.487 0.002 0.000 1.268 59 N HN 0.888 nan 8.380 nan 0.000 0.522 60 M N -0.560 119.036 119.600 -0.007 0.000 2.691 60 M HA 0.852 5.280 4.480 -0.087 0.000 0.293 60 M C -0.727 175.562 176.300 -0.018 0.000 1.259 60 M CA -1.104 54.189 55.300 -0.012 0.000 0.827 60 M CB 1.732 34.321 32.600 -0.018 0.000 1.753 60 M HN 0.033 nan 8.290 nan 0.000 0.465 61 A N 1.241 124.058 122.820 -0.006 0.000 2.401 61 A HA 0.439 4.707 4.320 -0.087 0.000 0.259 61 A C 1.027 178.601 177.584 -0.017 0.000 1.103 61 A CA -0.049 51.991 52.037 0.005 0.000 0.789 61 A CB 0.151 19.156 19.000 0.008 0.000 1.035 61 A HN 1.081 nan 8.150 nan 0.000 0.491 62 S N 1.452 117.142 115.700 -0.017 0.000 2.469 62 S HA -0.157 4.260 4.470 -0.087 0.000 0.238 62 S C 1.272 175.898 174.600 0.042 0.000 0.998 62 S CA 1.210 59.398 58.200 -0.020 0.000 0.957 62 S CB -0.301 62.946 63.200 0.078 0.000 0.764 62 S HN 0.833 nan 8.310 nan 0.000 0.514 63 E N 1.570 121.790 120.200 0.032 0.000 2.338 63 E HA -0.103 4.194 4.350 -0.087 0.000 0.197 63 E C 0.791 177.399 176.600 0.013 0.000 1.007 63 E CA 0.704 57.118 56.400 0.024 0.000 0.849 63 E CB -0.528 29.177 29.700 0.007 0.000 0.774 63 E HN 0.555 nan 8.360 nan 0.000 0.506 64 N N 0.371 119.074 118.700 0.006 0.000 2.236 64 N HA 0.060 4.748 4.740 -0.087 0.000 0.196 64 N C 0.162 175.675 175.510 0.006 0.000 1.114 64 N CA -0.137 52.913 53.050 0.001 0.000 0.859 64 N CB 0.115 38.598 38.487 -0.006 0.000 0.982 64 N HN 0.171 nan 8.380 nan 0.000 0.493 65 M N 1.951 121.560 119.600 0.015 0.000 2.252 65 M HA 0.018 4.445 4.480 -0.087 0.000 0.348 65 M C 0.184 176.498 176.300 0.024 0.000 1.334 65 M CA 0.054 55.373 55.300 0.032 0.000 1.071 65 M CB 0.189 32.834 32.600 0.076 0.000 1.763 65 M HN 0.111 nan 8.290 nan 0.000 0.452 66 T N 1.645 116.205 114.554 0.011 0.000 2.924 66 T HA 0.684 4.982 4.350 -0.087 0.000 0.291 66 T C 1.022 175.691 174.700 -0.051 0.000 1.045 66 T CA -0.558 61.535 62.100 -0.012 0.000 1.015 66 T CB 1.398 70.262 68.868 -0.007 0.000 1.103 66 T HN 0.699 nan 8.240 nan 0.000 0.496 67 G N 0.710 109.466 108.800 -0.072 0.000 2.469 67 G HA2 -0.206 3.702 3.960 -0.087 0.000 0.219 67 G HA3 -0.206 3.702 3.960 -0.087 0.000 0.219 67 G C 0.978 175.789 174.900 -0.147 0.000 1.150 67 G CA 0.866 45.878 45.100 -0.147 0.000 0.763 67 G HN 0.780 nan 8.290 nan 0.000 0.561 68 D N -0.025 120.339 120.400 -0.060 0.000 2.144 68 D HA -0.079 4.509 4.640 -0.087 0.000 0.199 68 D C 2.705 178.997 176.300 -0.013 0.000 0.984 68 D CA 0.676 54.658 54.000 -0.029 0.000 0.834 68 D CB -0.300 40.496 40.800 -0.006 0.000 0.955 68 D HN 0.249 nan 8.370 nan 0.000 0.465 69 V N 0.242 120.157 119.914 0.001 0.000 2.488 69 V HA -0.130 3.938 4.120 -0.087 0.000 0.246 69 V C 2.505 178.662 176.094 0.105 0.000 1.046 69 V CA 0.706 63.062 62.300 0.093 0.000 1.053 69 V CB -0.162 31.728 31.823 0.111 0.000 0.679 69 V HN 0.058 nan 8.190 nan 0.000 0.458 70 V N -0.190 119.674 119.914 -0.083 0.000 2.490 70 V HA -0.227 3.840 4.120 -0.087 0.000 0.250 70 V C 2.285 178.176 176.094 -0.338 0.000 1.061 70 V CA 1.617 63.764 62.300 -0.255 0.000 1.064 70 V CB -0.494 31.018 31.823 -0.518 0.000 0.670 70 V HN 0.435 nan 8.190 nan 0.000 0.461 71 L N -0.394 120.660 121.223 -0.281 0.000 2.017 71 L HA -0.190 4.098 4.340 -0.087 0.000 0.208 71 L C 2.639 179.545 176.870 0.060 0.000 1.073 71 L CA 1.752 56.548 54.840 -0.074 0.000 0.745 71 L CB -0.450 41.612 42.059 0.006 0.000 0.894 71 L HN 0.286 nan 8.230 nan 0.000 0.432 72 K N -0.508 119.955 120.400 0.105 0.000 2.147 72 K HA -0.205 4.063 4.320 -0.087 0.000 0.205 72 K C 1.952 178.684 176.600 0.220 0.000 1.049 72 K CA 1.010 57.420 56.287 0.205 0.000 0.936 72 K CB -0.215 32.450 32.500 0.275 0.000 0.722 72 K HN 0.112 nan 8.250 nan 0.000 0.446 73 L N 0.978 122.236 121.223 0.059 0.000 2.027 73 L HA -0.132 4.156 4.340 -0.087 0.000 0.206 73 L C 2.410 179.205 176.870 -0.127 0.000 1.074 73 L CA 1.708 56.324 54.840 -0.374 0.000 0.745 73 L CB -0.747 41.004 42.059 -0.514 0.000 0.898 73 L HN 0.036 nan 8.230 nan 0.000 0.433 74 S N -1.128 114.588 115.700 0.027 0.000 2.368 74 S HA -0.245 4.172 4.470 -0.087 0.000 0.225 74 S C 1.929 176.580 174.600 0.085 0.000 1.030 74 S CA 1.615 59.889 58.200 0.123 0.000 0.999 74 S CB -0.224 63.166 63.200 0.317 0.000 0.844 74 S HN 0.686 nan 8.310 nan 0.000 0.459 75 Q N -0.046 119.810 119.800 0.094 0.000 2.119 75 Q HA -0.072 4.215 4.340 -0.087 0.000 0.201 75 Q C 2.368 178.405 176.000 0.063 0.000 0.972 75 Q CA 1.355 57.206 55.803 0.080 0.000 0.847 75 Q CB -0.197 28.595 28.738 0.090 0.000 0.903 75 Q HN 0.313 nan 8.270 nan 0.000 0.433 76 R N 0.720 121.259 120.500 0.064 0.000 2.090 76 R HA -0.072 4.216 4.340 -0.087 0.000 0.228 76 R C 1.861 178.168 176.300 0.011 0.000 1.110 76 R CA 1.147 57.282 56.100 0.059 0.000 0.973 76 R CB -0.619 29.745 30.300 0.108 0.000 0.869 76 R HN 0.100 nan 8.270 nan 0.000 0.440 77 V N 1.482 121.383 119.914 -0.022 0.000 2.358 77 V HA -0.193 3.874 4.120 -0.087 0.000 0.246 77 V C 1.966 178.060 176.094 -0.001 0.000 1.047 77 V CA 1.919 64.201 62.300 -0.030 0.000 1.035 77 V CB -0.623 31.172 31.823 -0.047 0.000 0.658 77 V HN 0.389 nan 8.190 nan 0.000 0.452 78 N N 0.058 118.768 118.700 0.017 0.000 2.120 78 N HA -0.213 4.474 4.740 -0.087 0.000 0.188 78 N C 1.946 177.466 175.510 0.016 0.000 1.024 78 N CA 1.733 54.795 53.050 0.020 0.000 0.852 78 N CB -0.124 38.380 38.487 0.029 0.000 1.003 78 N HN 0.664 nan 8.380 nan 0.000 0.424 79 E N 0.858 121.071 120.200 0.021 0.000 2.058 79 E HA -0.132 4.166 4.350 -0.087 0.000 0.194 79 E C 2.172 178.780 176.600 0.013 0.000 0.997 79 E CA 0.790 57.202 56.400 0.020 0.000 0.801 79 E CB -0.036 29.682 29.700 0.029 0.000 0.746 79 E HN 0.254 nan 8.360 nan 0.000 0.450 80 L N 0.528 121.756 121.223 0.009 0.000 2.017 80 L HA -0.201 4.086 4.340 -0.087 0.000 0.208 80 L C 2.573 179.443 176.870 -0.000 0.000 1.073 80 L CA 0.952 55.793 54.840 0.002 0.000 0.745 80 L CB -0.334 41.721 42.059 -0.007 0.000 0.894 80 L HN 0.271 nan 8.230 nan 0.000 0.432 81 L N -0.526 120.696 121.223 -0.001 0.000 2.362 81 L HA -0.127 4.160 4.340 -0.087 0.000 0.219 81 L C 2.626 179.497 176.870 0.002 0.000 1.134 81 L CA 0.621 55.461 54.840 -0.000 0.000 0.807 81 L CB -0.667 41.393 42.059 0.002 0.000 0.927 81 L HN 0.238 nan 8.230 nan 0.000 0.447 82 A N -0.400 122.422 122.820 0.004 0.000 2.119 82 A HA -0.026 4.242 4.320 -0.087 0.000 0.217 82 A C 1.202 178.788 177.584 0.003 0.000 1.153 82 A CA 0.359 52.399 52.037 0.004 0.000 0.692 82 A CB -0.199 18.805 19.000 0.006 0.000 0.799 82 A HN 0.210 nan 8.150 nan 0.000 0.458 83 R N 0.548 121.050 120.500 0.003 0.000 2.490 83 R HA 0.141 4.429 4.340 -0.087 0.000 0.280 83 R C -0.357 175.944 176.300 0.001 0.000 1.077 83 R CA -0.233 55.868 56.100 0.002 0.000 1.065 83 R CB 0.429 30.730 30.300 0.003 0.000 1.003 83 R HN 0.201 nan 8.270 nan 0.000 0.470 84 D N 1.453 121.853 120.400 0.001 0.000 2.144 84 D HA -0.147 4.440 4.640 -0.087 0.000 0.200 84 D C 0.850 177.150 176.300 -0.000 0.000 0.978 84 D CA 1.474 55.474 54.000 0.000 0.000 0.833 84 D CB -0.043 40.757 40.800 0.000 0.000 0.961 84 D HN 0.597 nan 8.370 nan 0.000 0.470 85 D N -0.372 120.028 120.400 -0.000 0.000 2.324 85 D HA -0.013 4.575 4.640 -0.087 0.000 0.235 85 D C -0.221 176.078 176.300 -0.002 0.000 1.095 85 D CA -0.009 53.991 54.000 -0.001 0.000 0.871 85 D CB -0.020 40.780 40.800 -0.000 0.000 0.906 85 D HN -0.049 nan 8.370 nan 0.000 0.522 86 V N 1.139 121.052 119.914 -0.002 0.000 2.409 86 V HA 0.140 4.208 4.120 -0.087 0.000 0.290 86 V C 0.131 176.223 176.094 -0.004 0.000 1.017 86 V CA -0.713 61.584 62.300 -0.004 0.000 0.841 86 V CB 1.892 33.712 31.823 -0.005 0.000 1.003 86 V HN -0.044 nan 8.190 nan 0.000 0.426 87 D N 3.343 123.741 120.400 -0.004 0.000 2.327 87 D HA 0.256 4.844 4.640 -0.087 0.000 0.205 87 D C 0.857 177.156 176.300 -0.001 0.000 0.989 87 D CA 1.144 55.143 54.000 -0.002 0.000 0.873 87 D CB 1.409 42.209 40.800 -0.000 0.000 0.955 87 D HN 0.730 nan 8.370 nan 0.000 0.515 88 G N -0.536 108.260 108.800 -0.006 0.000 2.523 88 G HA2 0.436 4.343 3.960 -0.087 0.000 0.291 88 G HA3 0.436 4.343 3.960 -0.087 0.000 0.291 88 G C -1.852 173.034 174.900 -0.023 0.000 1.450 88 G CA -0.499 44.595 45.100 -0.009 0.000 0.790 88 G HN -0.070 nan 8.290 nan 0.000 0.496 89 V N -0.057 119.835 119.914 -0.037 0.000 2.709 89 V HA 0.649 4.716 4.120 -0.087 0.000 0.308 89 V C -0.357 175.680 176.094 -0.095 0.000 1.062 89 V CA -0.763 61.496 62.300 -0.067 0.000 0.901 89 V CB 1.824 33.594 31.823 -0.088 0.000 1.003 89 V HN 0.690 nan 8.190 nan 0.000 0.425 90 V N 5.906 125.758 119.914 -0.103 0.000 2.398 90 V HA 0.532 4.600 4.120 -0.087 0.000 0.286 90 V C -0.312 175.669 176.094 -0.189 0.000 1.026 90 V CA -0.355 61.872 62.300 -0.121 0.000 0.868 90 V CB 1.707 33.488 31.823 -0.070 0.000 0.982 90 V HN 0.686 nan 8.190 nan 0.000 0.443 91 I N 4.464 124.845 120.570 -0.314 0.000 2.382 91 I HA 0.326 4.444 4.170 -0.087 0.000 0.286 91 I C 0.484 176.472 176.117 -0.214 0.000 1.002 91 I CA -0.359 60.700 61.300 -0.401 0.000 1.135 91 I CB 2.049 39.487 38.000 -0.936 0.000 1.288 91 I HN 0.674 nan 8.210 nan 0.000 0.448 92 T N 2.385 116.891 114.554 -0.079 0.000 2.794 92 T HA 0.344 4.642 4.350 -0.087 0.000 0.296 92 T C -0.399 174.374 174.700 0.121 0.000 0.949 92 T CA -0.334 61.780 62.100 0.023 0.000 1.101 92 T CB 0.956 69.832 68.868 0.014 0.000 0.905 92 T HN 0.530 nan 8.240 nan 0.000 0.516 93 H N 0.954 120.067 119.070 0.071 0.000 3.012 93 H HA 0.481 4.985 4.556 -0.088 0.000 0.367 93 H C 0.257 175.659 175.328 0.124 0.000 1.211 93 H CA -0.402 55.725 56.048 0.131 0.000 1.139 93 H CB 1.832 31.759 29.762 0.275 0.000 1.838 93 H HN 0.997 nan 8.280 nan 0.000 0.550 94 G N 0.484 109.388 108.800 0.173 0.000 2.544 94 G HA2 0.126 4.034 3.960 -0.087 0.000 0.242 94 G HA3 0.126 4.034 3.960 -0.087 0.000 0.242 94 G C 1.146 176.283 174.900 0.395 0.000 1.247 94 G CA 0.319 45.556 45.100 0.229 0.000 0.840 94 G HN 0.686 nan 8.290 nan 0.000 0.578 95 T N -1.020 113.729 114.554 0.324 0.000 2.904 95 T HA -0.107 4.191 4.350 -0.087 0.000 0.267 95 T C 1.525 176.458 174.700 0.388 0.000 1.059 95 T CA 1.578 63.941 62.100 0.439 0.000 1.137 95 T CB -0.134 69.025 68.868 0.484 0.000 0.879 95 T HN 0.355 nan 8.240 nan 0.000 0.467 96 D N 2.410 122.957 120.400 0.244 0.000 2.133 96 D HA -0.074 4.513 4.640 -0.087 0.000 0.195 96 D C 2.015 178.406 176.300 0.152 0.000 0.997 96 D CA 2.119 56.211 54.000 0.154 0.000 0.840 96 D CB -0.474 40.385 40.800 0.099 0.000 0.947 96 D HN 0.733 nan 8.370 nan 0.000 0.452 97 T N -2.583 112.096 114.554 0.208 0.000 3.252 97 T HA 0.218 4.516 4.350 -0.087 0.000 0.286 97 T C 1.387 176.121 174.700 0.057 0.000 1.013 97 T CA -0.254 61.935 62.100 0.148 0.000 0.914 97 T CB 0.165 69.124 68.868 0.151 0.000 1.131 97 T HN -0.074 nan 8.240 nan 0.000 0.529 98 V N 2.569 122.489 119.914 0.010 0.000 2.490 98 V HA -0.185 3.883 4.120 -0.087 0.000 0.250 98 V C 2.590 178.430 176.094 -0.425 0.000 1.061 98 V CA 2.623 64.652 62.300 -0.451 0.000 1.064 98 V CB -0.393 31.297 31.823 -0.222 0.000 0.670 98 V HN 0.814 nan 8.190 nan 0.000 0.461 99 E N -0.815 119.292 120.200 -0.154 0.000 2.204 99 E HA -0.277 4.021 4.350 -0.087 0.000 0.194 99 E C 1.868 178.256 176.600 -0.354 0.000 0.989 99 E CA 1.677 57.957 56.400 -0.199 0.000 0.824 99 E CB -0.323 29.353 29.700 -0.040 0.000 0.756 99 E HN 0.756 nan 8.360 nan 0.000 0.477 100 E N 0.971 121.016 120.200 -0.257 0.000 2.033 100 E HA -0.059 4.238 4.350 -0.087 0.000 0.189 100 E C 2.257 178.778 176.600 -0.132 0.000 0.979 100 E CA 1.161 57.458 56.400 -0.173 0.000 0.802 100 E CB 0.085 29.740 29.700 -0.076 0.000 0.763 100 E HN 0.143 nan 8.360 nan 0.000 0.449 101 S N 0.811 116.379 115.700 -0.222 0.000 2.368 101 S HA -0.175 4.242 4.470 -0.087 0.000 0.225 101 S C 2.109 176.477 174.600 -0.386 0.000 1.030 101 S CA 1.033 59.109 58.200 -0.207 0.000 0.999 101 S CB -0.230 62.867 63.200 -0.172 0.000 0.844 101 S HN 0.368 nan 8.310 nan 0.000 0.459 102 A N 0.452 122.733 122.820 -0.899 0.000 1.902 102 A HA -0.126 4.141 4.320 -0.087 0.000 0.217 102 A C 1.994 179.440 177.584 -0.231 0.000 1.181 102 A CA 1.554 52.984 52.037 -1.011 0.000 0.623 102 A CB -0.916 17.458 19.000 -1.043 0.000 0.818 102 A HN 0.560 nan 8.150 nan 0.000 0.443 103 Y N -0.971 119.171 120.300 -0.263 0.000 2.293 103 Y HA -0.120 4.378 4.550 -0.087 0.000 0.291 103 Y C 1.859 177.767 175.900 0.014 0.000 1.137 103 Y CA 0.939 58.982 58.100 -0.095 0.000 1.202 103 Y CB -0.577 37.813 38.460 -0.116 0.000 0.990 103 Y HN 0.365 nan 8.280 nan 0.000 0.537 104 F N -0.522 119.321 119.950 -0.180 0.000 2.113 104 F HA -0.200 4.277 4.527 -0.083 0.000 0.297 104 F C 1.813 177.534 175.800 -0.132 0.000 1.103 104 F CA 1.491 59.364 58.000 -0.211 0.000 1.248 104 F CB -0.397 38.529 39.000 -0.124 0.000 0.999 104 F HN 0.014 nan 8.300 nan 0.000 0.475 105 L N -0.171 121.192 121.223 0.234 0.000 2.141 105 L HA -0.194 4.094 4.340 -0.087 0.000 0.209 105 L C 2.295 179.219 176.870 0.090 0.000 1.094 105 L CA 1.737 56.698 54.840 0.201 0.000 0.763 105 L CB -1.252 41.001 42.059 0.323 0.000 0.908 105 L HN 0.242 nan 8.230 nan 0.000 0.437 106 H N -0.580 118.471 119.070 -0.032 0.000 2.422 106 H HA -0.135 4.367 4.556 -0.089 0.000 0.298 106 H C 1.831 177.121 175.328 -0.064 0.000 1.098 106 H CA 1.720 57.750 56.048 -0.030 0.000 1.315 106 H CB 0.065 29.830 29.762 0.005 0.000 1.382 106 H HN 0.280 nan 8.280 nan 0.000 0.523 107 L N -0.790 120.302 121.223 -0.217 0.000 2.554 107 L HA 0.105 4.393 4.340 -0.087 0.000 0.225 107 L C 1.641 178.380 176.870 -0.218 0.000 1.104 107 L CA 1.011 55.685 54.840 -0.277 0.000 0.866 107 L CB 0.266 41.982 42.059 -0.571 0.000 1.047 107 L HN 0.426 nan 8.230 nan 0.000 0.468 108 T N -5.087 109.331 114.554 -0.226 0.000 3.004 108 T HA 0.211 4.509 4.350 -0.087 0.000 0.266 108 T C 0.462 175.139 174.700 -0.039 0.000 0.986 108 T CA -0.118 61.889 62.100 -0.154 0.000 0.902 108 T CB 0.198 68.919 68.868 -0.245 0.000 1.118 108 T HN -0.119 nan 8.240 nan 0.000 0.522 109 V N 3.588 123.496 119.914 -0.010 0.000 2.389 109 V HA 0.331 4.399 4.120 -0.087 0.000 0.264 109 V C 0.123 176.221 176.094 0.006 0.000 1.049 109 V CA -0.671 61.640 62.300 0.019 0.000 0.932 109 V CB 0.740 32.592 31.823 0.047 0.000 1.011 109 V HN 0.269 nan 8.190 nan 0.000 0.475 110 K N 3.467 123.869 120.400 0.002 0.000 2.751 110 K HA 0.353 4.620 4.320 -0.087 0.000 0.252 110 K C 0.061 176.662 176.600 0.001 0.000 1.277 110 K CA 0.164 56.448 56.287 -0.005 0.000 1.226 110 K CB 0.520 33.013 32.500 -0.012 0.000 1.658 110 K HN 0.591 nan 8.250 nan 0.000 0.303 111 S N 0.004 115.710 115.700 0.010 0.000 2.556 111 S HA 0.303 4.721 4.470 -0.087 0.000 0.271 111 S C -0.447 174.166 174.600 0.022 0.000 1.135 111 S CA -0.629 57.578 58.200 0.011 0.000 0.858 111 S CB 1.325 64.532 63.200 0.011 0.000 1.114 111 S HN 0.247 nan 8.310 nan 0.000 0.468 112 D N 1.501 121.911 120.400 0.017 0.000 2.360 112 D HA 0.163 4.750 4.640 -0.087 0.000 0.210 112 D C -0.065 176.246 176.300 0.019 0.000 1.047 112 D CA 0.358 54.372 54.000 0.024 0.000 0.854 112 D CB 0.330 41.137 40.800 0.012 0.000 0.936 112 D HN 0.438 nan 8.370 nan 0.000 0.514 113 K N 1.690 122.099 120.400 0.014 0.000 2.355 113 K HA 0.182 4.450 4.320 -0.087 0.000 0.270 113 K C -2.487 174.124 176.600 0.018 0.000 1.003 113 K CA -1.391 54.903 56.287 0.012 0.000 0.957 113 K CB 0.296 32.800 32.500 0.007 0.000 0.939 113 K HN -0.156 nan 8.250 nan 0.000 0.482 114 P HA -0.028 nan 4.420 nan 0.000 0.264 114 P C -1.051 176.262 177.300 0.021 0.000 1.193 114 P CA 0.016 63.133 63.100 0.027 0.000 0.763 114 P CB 0.531 32.251 31.700 0.033 0.000 0.810 115 V N 5.485 125.423 119.914 0.041 0.000 2.349 115 V HA 0.221 4.289 4.120 -0.087 0.000 0.284 115 V C -0.108 176.030 176.094 0.073 0.000 1.014 115 V CA -0.488 61.833 62.300 0.035 0.000 0.826 115 V CB 1.856 33.730 31.823 0.084 0.000 1.009 115 V HN 0.192 nan 8.190 nan 0.000 0.431 116 V N 5.682 125.602 119.914 0.009 0.000 2.326 116 V HA 0.471 4.539 4.120 -0.087 0.000 0.281 116 V C -0.341 175.751 176.094 -0.003 0.000 1.015 116 V CA -0.549 61.779 62.300 0.047 0.000 0.823 116 V CB 1.180 33.017 31.823 0.023 0.000 1.009 116 V HN 0.599 nan 8.190 nan 0.000 0.436 117 F N 3.681 123.598 119.950 -0.055 0.000 2.429 117 F HA 0.586 5.062 4.527 -0.085 0.000 0.348 117 F C 0.360 176.107 175.800 -0.090 0.000 1.109 117 F CA 0.092 58.047 58.000 -0.075 0.000 1.232 117 F CB 1.567 40.490 39.000 -0.128 0.000 1.157 117 F HN 0.308 nan 8.300 nan 0.000 0.564 118 V N 2.231 122.190 119.914 0.076 0.000 3.007 118 V HA 0.952 5.020 4.120 -0.087 0.000 0.311 118 V C -1.126 174.990 176.094 0.036 0.000 1.120 118 V CA -0.374 61.934 62.300 0.014 0.000 0.980 118 V CB 1.825 33.643 31.823 -0.008 0.000 1.033 118 V HN 1.035 nan 8.190 nan 0.000 0.429 119 A N 3.611 126.432 122.820 0.002 0.000 2.515 119 A HA 1.077 5.344 4.320 -0.087 0.000 0.299 119 A C -0.970 176.642 177.584 0.047 0.000 1.179 119 A CA -0.212 51.855 52.037 0.049 0.000 0.656 119 A CB 1.473 20.515 19.000 0.070 0.000 1.306 119 A HN 2.329 nan 8.150 nan 0.000 0.459 120 A N -0.651 122.217 122.820 0.081 0.000 2.549 120 A HA 0.641 4.909 4.320 -0.087 0.000 0.297 120 A C -0.099 177.546 177.584 0.103 0.000 1.061 120 A CA -0.424 51.653 52.037 0.066 0.000 0.690 120 A CB 1.090 20.097 19.000 0.013 0.000 1.287 120 A HN 0.722 nan 8.150 nan 0.000 0.402 121 M N 0.294 119.955 119.600 0.102 0.000 2.510 121 M HA 0.167 4.595 4.480 -0.087 0.000 0.256 121 M C 0.595 176.933 176.300 0.063 0.000 1.132 121 M CA 1.022 56.394 55.300 0.121 0.000 1.105 121 M CB -0.492 32.184 32.600 0.126 0.000 1.375 121 M HN 0.688 nan 8.290 nan 0.000 0.477 122 R N 1.023 121.513 120.500 -0.018 0.000 2.589 122 R HA 0.402 4.690 4.340 -0.087 0.000 0.293 122 R C -2.341 173.810 176.300 -0.249 0.000 0.963 122 R CA -1.702 54.335 56.100 -0.105 0.000 0.905 122 R CB 1.310 31.580 30.300 -0.052 0.000 1.144 122 R HN -0.037 nan 8.270 nan 0.000 0.459 123 P HA -0.038 nan 4.420 nan 0.000 0.270 123 P C 0.017 177.181 177.300 -0.227 0.000 1.223 123 P CA 0.127 62.923 63.100 -0.506 0.000 0.785 123 P CB 0.822 32.085 31.700 -0.729 0.000 0.923 124 A N 2.381 125.105 122.820 -0.160 0.000 2.024 124 A HA -0.170 4.098 4.320 -0.087 0.000 0.220 124 A C 1.868 179.410 177.584 -0.069 0.000 1.164 124 A CA 2.430 54.414 52.037 -0.088 0.000 0.643 124 A CB -1.882 17.081 19.000 -0.060 0.000 0.806 124 A HN 0.694 nan 8.150 nan 0.000 0.451 125 T N -2.663 111.845 114.554 -0.075 0.000 3.113 125 T HA 0.519 4.816 4.350 -0.087 0.000 0.256 125 T C 0.776 175.451 174.700 -0.042 0.000 1.131 125 T CA 0.408 62.480 62.100 -0.046 0.000 1.074 125 T CB -0.417 68.432 68.868 -0.031 0.000 0.944 125 T HN 0.612 nan 8.240 nan 0.000 0.516 126 A N 1.387 124.169 122.820 -0.062 0.000 2.351 126 A HA 0.604 4.872 4.320 -0.087 0.000 0.257 126 A C 0.350 177.918 177.584 -0.028 0.000 1.087 126 A CA -0.762 51.249 52.037 -0.044 0.000 0.798 126 A CB -0.099 18.864 19.000 -0.062 0.000 1.033 126 A HN 0.552 nan 8.150 nan 0.000 0.488 127 I N 1.154 121.715 120.570 -0.015 0.000 2.648 127 I HA 0.023 4.141 4.170 -0.087 0.000 0.284 127 I C 0.836 176.947 176.117 -0.010 0.000 1.153 127 I CA 0.664 61.958 61.300 -0.009 0.000 1.426 127 I CB 0.427 38.426 38.000 -0.003 0.000 1.381 127 I HN 0.807 nan 8.210 nan 0.000 0.571 128 S N 3.485 119.180 115.700 -0.010 0.000 3.641 128 S HA -0.190 4.228 4.470 -0.087 0.000 0.346 128 S C 0.413 175.006 174.600 -0.012 0.000 1.074 128 S CA 0.379 58.574 58.200 -0.008 0.000 1.026 128 S CB -1.211 61.988 63.200 -0.003 0.000 0.908 128 S HN 0.908 nan 8.310 nan 0.000 0.479 129 A N 1.465 124.272 122.820 -0.021 0.000 2.540 129 A HA 0.305 4.573 4.320 -0.087 0.000 0.239 129 A C 1.296 178.868 177.584 -0.020 0.000 1.061 129 A CA 0.453 52.471 52.037 -0.031 0.000 0.758 129 A CB 0.241 19.215 19.000 -0.044 0.000 0.991 129 A HN 0.583 nan 8.150 nan 0.000 0.502 130 D N 2.710 123.100 120.400 -0.015 0.000 2.333 130 D HA -0.021 4.567 4.640 -0.087 0.000 0.208 130 D C 1.513 177.809 176.300 -0.007 0.000 0.984 130 D CA 0.966 54.963 54.000 -0.004 0.000 0.873 130 D CB -0.737 40.070 40.800 0.012 0.000 0.935 130 D HN 0.565 nan 8.370 nan 0.000 0.521 131 G N 2.139 110.930 108.800 -0.015 0.000 2.476 131 G HA2 -0.236 3.672 3.960 -0.087 0.000 0.218 131 G HA3 -0.236 3.672 3.960 -0.087 0.000 0.218 131 G C -0.541 174.350 174.900 -0.014 0.000 1.164 131 G CA 0.867 45.958 45.100 -0.014 0.000 0.768 131 G HN 0.341 nan 8.290 nan 0.000 0.560 132 P HA -0.142 nan 4.420 nan 0.000 0.214 132 P C 2.028 179.320 177.300 -0.014 0.000 1.163 132 P CA 1.471 64.562 63.100 -0.015 0.000 0.889 132 P CB -0.109 31.583 31.700 -0.015 0.000 0.790 133 M N -0.643 118.949 119.600 -0.013 0.000 2.175 133 M HA -0.131 4.296 4.480 -0.087 0.000 0.264 133 M C 1.536 177.826 176.300 -0.017 0.000 1.063 133 M CA 1.842 57.134 55.300 -0.014 0.000 1.119 133 M CB -1.430 31.163 32.600 -0.013 0.000 1.377 133 M HN -0.128 nan 8.290 nan 0.000 0.415 134 N N -0.416 118.275 118.700 -0.015 0.000 2.069 134 N HA -0.192 4.495 4.740 -0.087 0.000 0.191 134 N C 1.548 177.047 175.510 -0.019 0.000 1.031 134 N CA 1.415 54.454 53.050 -0.018 0.000 0.852 134 N CB -0.351 38.129 38.487 -0.011 0.000 1.018 134 N HN 0.272 nan 8.380 nan 0.000 0.423 135 L N 1.458 122.672 121.223 -0.016 0.000 2.017 135 L HA -0.061 4.226 4.340 -0.087 0.000 0.208 135 L C 1.918 178.777 176.870 -0.018 0.000 1.073 135 L CA 1.325 56.155 54.840 -0.016 0.000 0.745 135 L CB -0.640 41.410 42.059 -0.014 0.000 0.894 135 L HN 0.235 nan 8.230 nan 0.000 0.432 136 L N -0.736 120.477 121.223 -0.017 0.000 2.012 136 L HA -0.260 4.028 4.340 -0.087 0.000 0.210 136 L C 2.556 179.414 176.870 -0.020 0.000 1.073 136 L CA 1.693 56.523 54.840 -0.017 0.000 0.748 136 L CB -0.295 41.755 42.059 -0.016 0.000 0.891 136 L HN 0.393 nan 8.230 nan 0.000 0.431 137 E N -0.559 119.627 120.200 -0.023 0.000 2.077 137 E HA -0.223 4.075 4.350 -0.087 0.000 0.193 137 E C 2.193 178.777 176.600 -0.025 0.000 0.989 137 E CA 1.046 57.429 56.400 -0.029 0.000 0.800 137 E CB -0.152 29.526 29.700 -0.036 0.000 0.746 137 E HN 0.549 nan 8.360 nan 0.000 0.452 138 A N 0.931 123.738 122.820 -0.022 0.000 1.902 138 A HA -0.152 4.115 4.320 -0.087 0.000 0.217 138 A C 2.488 180.065 177.584 -0.012 0.000 1.181 138 A CA 1.200 53.228 52.037 -0.016 0.000 0.623 138 A CB -0.624 18.364 19.000 -0.019 0.000 0.818 138 A HN 0.119 nan 8.150 nan 0.000 0.443 139 V N 0.015 119.919 119.914 -0.016 0.000 2.358 139 V HA -0.238 3.830 4.120 -0.087 0.000 0.246 139 V C 2.634 178.723 176.094 -0.008 0.000 1.047 139 V CA 2.215 64.507 62.300 -0.013 0.000 1.035 139 V CB -0.821 30.993 31.823 -0.015 0.000 0.658 139 V HN 0.688 nan 8.190 nan 0.000 0.452 140 R N -0.024 120.469 120.500 -0.012 0.000 2.081 140 R HA -0.134 4.153 4.340 -0.087 0.000 0.235 140 R C 2.177 178.476 176.300 -0.001 0.000 1.131 140 R CA 1.725 57.817 56.100 -0.013 0.000 0.960 140 R CB -0.279 30.006 30.300 -0.025 0.000 0.856 140 R HN 0.391 nan 8.270 nan 0.000 0.436 141 V N 0.977 120.893 119.914 0.003 0.000 2.358 141 V HA -0.165 3.902 4.120 -0.087 0.000 0.246 141 V C 2.455 178.584 176.094 0.059 0.000 1.047 141 V CA 1.835 64.158 62.300 0.039 0.000 1.035 141 V CB -0.615 31.232 31.823 0.041 0.000 0.658 141 V HN 0.545 nan 8.190 nan 0.000 0.452 142 A N 0.318 123.157 122.820 0.031 0.000 2.015 142 A HA -0.015 4.252 4.320 -0.087 0.000 0.219 142 A C 2.206 179.802 177.584 0.020 0.000 1.163 142 A CA 1.712 53.763 52.037 0.024 0.000 0.646 142 A CB -0.725 18.276 19.000 0.002 0.000 0.806 142 A HN 0.560 nan 8.150 nan 0.000 0.448 143 G N -1.411 107.399 108.800 0.016 0.000 3.088 143 G HA2 0.110 4.018 3.960 -0.087 0.000 0.217 143 G HA3 0.110 4.018 3.960 -0.087 0.000 0.217 143 G C 0.171 175.082 174.900 0.019 0.000 1.159 143 G CA 0.201 45.308 45.100 0.012 0.000 0.760 143 G HN 0.422 nan 8.290 nan 0.000 0.550 144 D N 0.519 120.941 120.400 0.036 0.000 2.308 144 D HA 0.168 4.756 4.640 -0.087 0.000 0.251 144 D C 0.962 177.292 176.300 0.050 0.000 1.127 144 D CA -0.207 53.820 54.000 0.046 0.000 0.876 144 D CB 1.227 42.072 40.800 0.073 0.000 1.176 144 D HN 0.032 nan 8.370 nan 0.000 0.446 145 K N 2.185 122.605 120.400 0.033 0.000 2.152 145 K HA -0.198 4.070 4.320 -0.087 0.000 0.206 145 K C 1.766 178.378 176.600 0.020 0.000 1.048 145 K CA 0.893 57.193 56.287 0.021 0.000 0.933 145 K CB 0.096 32.603 32.500 0.012 0.000 0.721 145 K HN 0.481 nan 8.250 nan 0.000 0.447 146 Q N 0.410 120.239 119.800 0.049 0.000 2.437 146 Q HA -0.041 4.246 4.340 -0.087 0.000 0.210 146 Q C 0.950 176.917 176.000 -0.054 0.000 0.972 146 Q CA 0.775 56.600 55.803 0.037 0.000 0.903 146 Q CB 0.229 29.052 28.738 0.141 0.000 0.967 146 Q HN 0.157 nan 8.270 nan 0.000 0.486 147 S N -0.083 115.636 115.700 0.030 0.000 2.558 147 S HA 0.107 4.524 4.470 -0.087 0.000 0.217 147 S C 0.120 174.681 174.600 -0.064 0.000 0.975 147 S CA -0.084 58.108 58.200 -0.013 0.000 0.912 147 S CB 0.121 63.411 63.200 0.149 0.000 0.776 147 S HN 0.300 nan 8.310 nan 0.000 0.526 148 R N 0.822 121.293 120.500 -0.048 0.000 2.643 148 R HA 0.344 4.632 4.340 -0.087 0.000 0.270 148 R C 1.228 177.506 176.300 -0.038 0.000 1.061 148 R CA 0.588 56.671 56.100 -0.029 0.000 1.107 148 R CB -0.032 30.258 30.300 -0.015 0.000 0.999 148 R HN 0.273 nan 8.270 nan 0.000 0.460 149 G N 1.933 110.735 108.800 0.003 0.000 2.198 149 G HA2 -0.341 3.566 3.960 -0.087 0.000 0.260 149 G HA3 -0.341 3.566 3.960 -0.087 0.000 0.260 149 G C 0.588 175.533 174.900 0.075 0.000 1.025 149 G CA 0.410 45.539 45.100 0.050 0.000 0.769 149 G HN 0.677 nan 8.290 nan 0.000 0.507 150 R N -0.140 120.355 120.500 -0.009 0.000 2.362 150 R HA 0.455 4.743 4.340 -0.087 0.000 0.227 150 R C 1.484 177.656 176.300 -0.215 0.000 0.905 150 R CA 0.495 56.556 56.100 -0.065 0.000 1.067 150 R CB 0.422 30.649 30.300 -0.123 0.000 1.078 150 R HN 1.462 nan 8.270 nan 0.000 0.516 151 G N 0.647 109.257 108.800 -0.318 0.000 2.757 151 G HA2 -0.237 3.670 3.960 -0.087 0.000 0.638 151 G HA3 -0.237 3.670 3.960 -0.087 0.000 0.638 151 G C -0.425 174.466 174.900 -0.015 0.000 1.344 151 G CA -0.848 43.946 45.100 -0.509 0.000 0.855 151 G HN -0.007 nan 8.290 nan 0.000 0.537 152 V N 1.133 121.199 119.914 0.254 0.000 2.715 152 V HA 0.513 4.581 4.120 -0.087 0.000 0.299 152 V C 1.102 177.250 176.094 0.089 0.000 1.054 152 V CA 0.692 63.108 62.300 0.194 0.000 1.077 152 V CB 1.127 33.105 31.823 0.257 0.000 0.972 152 V HN 0.691 nan 8.190 nan 0.000 0.484 153 M N 4.122 123.790 119.600 0.114 0.000 2.662 153 M HA 0.629 5.057 4.480 -0.087 0.000 0.310 153 M C -1.203 175.152 176.300 0.091 0.000 1.204 153 M CA -0.779 54.569 55.300 0.081 0.000 0.891 153 M CB 2.422 35.081 32.600 0.099 0.000 1.732 153 M HN 0.296 nan 8.290 nan 0.000 0.467 154 V N 2.316 122.247 119.914 0.028 0.000 2.443 154 V HA 0.475 4.542 4.120 -0.087 0.000 0.293 154 V C -0.807 175.255 176.094 -0.053 0.000 1.021 154 V CA -0.749 61.529 62.300 -0.038 0.000 0.848 154 V CB 1.809 33.527 31.823 -0.176 0.000 0.998 154 V HN 0.613 nan 8.190 nan 0.000 0.424 155 V N 6.650 126.533 119.914 -0.052 0.000 2.459 155 V HA 0.687 4.755 4.120 -0.087 0.000 0.295 155 V C -0.297 175.743 176.094 -0.090 0.000 1.029 155 V CA -0.495 61.769 62.300 -0.059 0.000 0.874 155 V CB 1.685 33.490 31.823 -0.029 0.000 0.985 155 V HN 0.788 nan 8.190 nan 0.000 0.438 156 I N 3.870 124.388 120.570 -0.088 0.000 2.746 156 I HA 0.343 4.461 4.170 -0.087 0.000 0.290 156 I C -0.223 175.872 176.117 -0.037 0.000 1.600 156 I CA -0.349 60.917 61.300 -0.056 0.000 1.019 156 I CB 1.761 39.720 38.000 -0.068 0.000 1.426 156 I HN 0.708 nan 8.210 nan 0.000 0.460 157 N N 4.886 123.576 118.700 -0.016 0.000 2.725 157 N HA -0.198 4.489 4.740 -0.087 0.000 0.251 157 N C -0.115 175.349 175.510 -0.078 0.000 1.031 157 N CA 1.634 54.672 53.050 -0.021 0.000 0.720 157 N CB -0.800 37.701 38.487 0.023 0.000 0.930 157 N HN 0.856 nan 8.380 nan 0.000 0.543 158 D N -2.994 117.356 120.400 -0.085 0.000 3.079 158 D HA -0.230 4.357 4.640 -0.087 0.000 0.214 158 D C -0.515 175.671 176.300 -0.189 0.000 1.145 158 D CA 1.188 55.124 54.000 -0.107 0.000 0.958 158 D CB -0.595 40.154 40.800 -0.085 0.000 1.117 158 D HN 0.547 nan 8.370 nan 0.000 0.416 159 R N 0.178 120.521 120.500 -0.262 0.000 2.637 159 R HA 0.686 4.974 4.340 -0.087 0.000 0.291 159 R C 0.345 176.499 176.300 -0.244 0.000 0.963 159 R CA -0.725 55.095 56.100 -0.467 0.000 0.901 159 R CB 1.246 30.922 30.300 -1.039 0.000 1.160 159 R HN 0.069 nan 8.270 nan 0.000 0.457 160 I N 1.302 121.786 120.570 -0.144 0.000 2.354 160 I HA 0.376 4.494 4.170 -0.087 0.000 0.286 160 I C 0.599 176.821 176.117 0.175 0.000 1.007 160 I CA -0.537 60.777 61.300 0.023 0.000 1.167 160 I CB 1.955 39.988 38.000 0.055 0.000 1.320 160 I HN 0.570 nan 8.210 nan 0.000 0.458 161 G N 3.297 112.206 108.800 0.183 0.000 2.420 161 G HA2 0.416 4.323 3.960 -0.087 0.000 0.331 161 G HA3 0.416 4.323 3.960 -0.087 0.000 0.331 161 G C -0.650 174.318 174.900 0.114 0.000 1.168 161 G CA -0.420 44.829 45.100 0.249 0.000 0.936 161 G HN 0.479 nan 8.290 nan 0.000 0.479 162 S N 0.434 116.183 115.700 0.082 0.000 2.548 162 S HA 0.397 4.815 4.470 -0.087 0.000 0.277 162 S C 1.723 176.223 174.600 -0.166 0.000 1.315 162 S CA 0.222 58.375 58.200 -0.079 0.000 1.050 162 S CB 0.994 64.093 63.200 -0.168 0.000 0.918 162 S HN 1.120 nan 8.310 nan 0.000 0.497 163 A N 4.708 127.359 122.820 -0.282 0.000 2.024 163 A HA -0.090 4.177 4.320 -0.087 0.000 0.220 163 A C 2.064 179.512 177.584 -0.227 0.000 1.164 163 A CA 1.792 53.686 52.037 -0.238 0.000 0.643 163 A CB -0.559 18.293 19.000 -0.247 0.000 0.806 163 A HN 0.865 nan 8.150 nan 0.000 0.451 164 R N -1.444 118.724 120.500 -0.553 0.000 2.148 164 R HA -0.010 4.277 4.340 -0.087 0.000 0.223 164 R C 1.219 177.159 176.300 -0.600 0.000 1.088 164 R CA 1.680 57.403 56.100 -0.627 0.000 0.985 164 R CB -0.569 29.362 30.300 -0.614 0.000 0.880 164 R HN 0.683 nan 8.270 nan 0.000 0.451 165 Y N -1.841 118.285 120.300 -0.290 0.000 2.581 165 Y HA 0.284 4.782 4.550 -0.086 0.000 0.271 165 Y C 0.428 176.213 175.900 -0.192 0.000 1.100 165 Y CA -1.197 56.737 58.100 -0.276 0.000 1.281 165 Y CB 0.403 38.767 38.460 -0.160 0.000 1.237 165 Y HN -0.076 nan 8.280 nan 0.000 0.514 166 I N 1.128 121.753 120.570 0.092 0.000 2.692 166 I HA 0.071 4.188 4.170 -0.087 0.000 0.284 166 I C 0.329 176.589 176.117 0.239 0.000 1.159 166 I CA 1.080 62.479 61.300 0.166 0.000 1.423 166 I CB 0.927 39.045 38.000 0.196 0.000 1.380 166 I HN -0.008 nan 8.210 nan 0.000 0.580 167 T N 6.088 120.799 114.554 0.260 0.000 2.885 167 T HA 0.286 4.584 4.350 -0.087 0.000 0.322 167 T C -1.050 173.670 174.700 0.034 0.000 1.387 167 T CA -0.964 61.270 62.100 0.223 0.000 1.041 167 T CB 0.813 69.761 68.868 0.133 0.000 1.287 167 T HN 0.636 nan 8.240 nan 0.000 0.491 168 K N 2.391 122.679 120.400 -0.186 0.000 2.292 168 K HA 0.288 4.556 4.320 -0.087 0.000 0.290 168 K C 1.350 177.774 176.600 -0.293 0.000 1.083 168 K CA 0.207 56.105 56.287 -0.649 0.000 0.918 168 K CB 0.290 32.434 32.500 -0.592 0.000 1.089 168 K HN 0.741 nan 8.250 nan 0.000 0.473 169 T N 0.549 114.953 114.554 -0.250 0.000 3.057 169 T HA 0.046 4.344 4.350 -0.087 0.000 0.254 169 T C 0.520 175.155 174.700 -0.109 0.000 1.094 169 T CA -0.078 61.946 62.100 -0.127 0.000 1.088 169 T CB 0.068 68.889 68.868 -0.078 0.000 0.934 169 T HN 0.412 nan 8.240 nan 0.000 0.497 170 N N -0.033 118.582 118.700 -0.142 0.000 2.258 170 N HA 0.562 5.250 4.740 -0.087 0.000 0.299 170 N C 0.957 176.409 175.510 -0.097 0.000 1.047 170 N CA 0.112 53.106 53.050 -0.093 0.000 0.814 170 N CB 2.180 40.629 38.487 -0.064 0.000 1.413 170 N HN 0.109 nan 8.380 nan 0.000 0.478 171 A N 2.010 124.792 122.820 -0.062 0.000 1.972 171 A HA -0.054 4.214 4.320 -0.087 0.000 0.219 171 A C 1.158 178.726 177.584 -0.027 0.000 1.169 171 A CA 1.742 53.750 52.037 -0.049 0.000 0.635 171 A CB 0.001 18.979 19.000 -0.038 0.000 0.810 171 A HN 0.618 nan 8.150 nan 0.000 0.446 172 S N -1.583 114.107 115.700 -0.016 0.000 2.817 172 S HA 0.128 4.545 4.470 -0.087 0.000 0.262 172 S C 0.391 175.005 174.600 0.024 0.000 1.051 172 S CA 0.183 58.391 58.200 0.014 0.000 1.185 172 S CB 0.327 63.538 63.200 0.018 0.000 1.152 172 S HN 0.737 nan 8.310 nan 0.000 0.653 173 T N 0.153 114.712 114.554 0.008 0.000 2.918 173 T HA 0.575 4.873 4.350 -0.087 0.000 0.283 173 T C 1.257 175.981 174.700 0.040 0.000 1.001 173 T CA -0.747 61.366 62.100 0.021 0.000 1.041 173 T CB 0.791 69.666 68.868 0.011 0.000 1.028 173 T HN 0.015 nan 8.240 nan 0.000 0.511 174 L N 0.733 121.986 121.223 0.051 0.000 2.141 174 L HA -0.021 4.267 4.340 -0.087 0.000 0.209 174 L C 1.923 178.850 176.870 0.095 0.000 1.094 174 L CA 1.335 56.218 54.840 0.072 0.000 0.763 174 L CB -0.415 41.675 42.059 0.052 0.000 0.908 174 L HN 0.818 nan 8.230 nan 0.000 0.437 175 D N -2.049 118.396 120.400 0.074 0.000 2.395 175 D HA -0.079 4.509 4.640 -0.087 0.000 0.226 175 D C 1.615 177.971 176.300 0.093 0.000 1.146 175 D CA 0.262 54.319 54.000 0.096 0.000 0.830 175 D CB 0.080 40.925 40.800 0.074 0.000 0.958 175 D HN 0.013 nan 8.370 nan 0.000 0.501 176 T N -0.260 114.320 114.554 0.043 0.000 2.720 176 T HA -0.142 4.156 4.350 -0.087 0.000 0.268 176 T C 0.341 174.953 174.700 -0.145 0.000 1.037 176 T CA 0.705 62.749 62.100 -0.093 0.000 1.144 176 T CB -0.468 68.263 68.868 -0.228 0.000 0.864 176 T HN 0.099 nan 8.240 nan 0.000 0.444 177 F N 2.689 122.698 119.950 0.099 0.000 2.471 177 F HA 0.461 4.936 4.527 -0.087 0.000 0.365 177 F C 0.992 176.919 175.800 0.211 0.000 1.095 177 F CA -0.198 57.880 58.000 0.130 0.000 1.174 177 F CB 0.443 39.521 39.000 0.130 0.000 1.105 177 F HN 0.004 nan 8.300 nan 0.000 0.535 178 R N 1.850 122.492 120.500 0.236 0.000 2.734 178 R HA 0.810 5.098 4.340 -0.087 0.000 0.271 178 R C -1.412 174.857 176.300 -0.052 0.000 1.021 178 R CA -1.357 54.783 56.100 0.068 0.000 0.893 178 R CB 1.954 32.261 30.300 0.013 0.000 1.244 178 R HN 0.490 nan 8.270 nan 0.000 0.464 179 A N 1.538 124.215 122.820 -0.238 0.000 2.893 179 A HA 0.264 4.532 4.320 -0.087 0.000 0.333 179 A C 0.032 177.473 177.584 -0.238 0.000 1.152 179 A CA -0.717 51.207 52.037 -0.188 0.000 0.782 179 A CB 0.104 19.009 19.000 -0.158 0.000 1.108 179 A HN 0.756 nan 8.150 nan 0.000 0.469 180 N N 1.018 119.616 118.700 -0.170 0.000 2.069 180 N HA -0.193 4.494 4.740 -0.087 0.000 0.196 180 N C 1.029 176.445 175.510 -0.157 0.000 1.024 180 N CA 1.899 54.861 53.050 -0.147 0.000 0.869 180 N CB 0.220 38.647 38.487 -0.101 0.000 1.035 180 N HN 0.726 nan 8.380 nan 0.000 0.434 181 E N 0.299 120.393 120.200 -0.177 0.000 2.340 181 E HA -0.013 4.284 4.350 -0.087 0.000 0.194 181 E C 0.874 177.332 176.600 -0.238 0.000 0.996 181 E CA 0.448 56.739 56.400 -0.182 0.000 0.869 181 E CB 0.184 29.780 29.700 -0.173 0.000 0.835 181 E HN 0.465 nan 8.360 nan 0.000 0.493 182 E N -0.023 119.986 120.200 -0.319 0.000 2.473 182 E HA 0.237 4.534 4.350 -0.087 0.000 0.204 182 E C 0.808 177.283 176.600 -0.209 0.000 0.994 182 E CA 0.442 56.613 56.400 -0.381 0.000 0.945 182 E CB 0.738 29.923 29.700 -0.858 0.000 0.990 182 E HN 0.203 nan 8.360 nan 0.000 0.493 183 G N 0.416 109.075 108.800 -0.236 0.000 2.752 183 G HA2 -0.303 3.604 3.960 -0.087 0.000 0.234 183 G HA3 -0.303 3.604 3.960 -0.087 0.000 0.234 183 G C -0.750 174.009 174.900 -0.235 0.000 1.367 183 G CA -0.421 44.526 45.100 -0.256 0.000 0.879 183 G HN 0.182 nan 8.290 nan 0.000 0.563 184 Y N -0.962 119.379 120.300 0.069 0.000 2.376 184 Y HA 0.513 5.010 4.550 -0.088 0.000 0.325 184 Y C 1.530 177.501 175.900 0.118 0.000 1.199 184 Y CA -1.003 57.151 58.100 0.091 0.000 1.206 184 Y CB 1.297 39.799 38.460 0.070 0.000 1.229 184 Y HN 0.375 nan 8.280 nan 0.000 0.480 185 L N 1.497 122.914 121.223 0.322 0.000 2.141 185 L HA 0.096 4.383 4.340 -0.087 0.000 0.209 185 L C 0.988 178.060 176.870 0.337 0.000 1.094 185 L CA 1.433 56.450 54.840 0.295 0.000 0.763 185 L CB -0.957 41.271 42.059 0.282 0.000 0.908 185 L HN 0.872 nan 8.230 nan 0.000 0.437 186 G N -2.387 106.560 108.800 0.245 0.000 2.441 186 G HA2 0.514 4.422 3.960 -0.087 0.000 0.294 186 G HA3 0.514 4.422 3.960 -0.087 0.000 0.294 186 G C -1.793 173.097 174.900 -0.016 0.000 1.393 186 G CA 0.057 45.211 45.100 0.089 0.000 0.796 186 G HN 0.129 nan 8.290 nan 0.000 0.494 187 V N -2.520 117.362 119.914 -0.054 0.000 3.040 187 V HA 0.899 4.967 4.120 -0.087 0.000 0.312 187 V C -0.998 175.079 176.094 -0.028 0.000 1.115 187 V CA -1.311 60.942 62.300 -0.078 0.000 0.998 187 V CB 1.833 33.615 31.823 -0.068 0.000 1.042 187 V HN 0.790 nan 8.190 nan 0.000 0.433 188 I N 3.810 124.356 120.570 -0.041 0.000 2.411 188 I HA 0.633 4.750 4.170 -0.087 0.000 0.284 188 I C -0.748 175.387 176.117 0.031 0.000 1.012 188 I CA -0.208 61.090 61.300 -0.004 0.000 1.119 188 I CB 1.563 39.531 38.000 -0.054 0.000 1.261 188 I HN 0.412 nan 8.210 nan 0.000 0.448 189 I N 4.743 125.387 120.570 0.124 0.000 2.569 189 I HA 0.407 4.525 4.170 -0.087 0.000 0.290 189 I C 0.914 177.108 176.117 0.128 0.000 1.088 189 I CA -0.645 60.710 61.300 0.092 0.000 1.047 189 I CB 1.502 39.524 38.000 0.037 0.000 1.237 189 I HN 0.781 nan 8.210 nan 0.000 0.421 190 G N 6.111 114.948 108.800 0.061 0.000 2.305 190 G HA2 -0.314 3.594 3.960 -0.087 0.000 0.287 190 G HA3 -0.314 3.594 3.960 -0.087 0.000 0.287 190 G C 0.551 175.472 174.900 0.035 0.000 1.036 190 G CA 0.567 45.697 45.100 0.051 0.000 0.887 190 G HN 0.832 nan 8.290 nan 0.000 0.505 191 N N -2.022 116.687 118.700 0.015 0.000 2.741 191 N HA -0.198 4.489 4.740 -0.087 0.000 0.251 191 N C 0.359 175.847 175.510 -0.036 0.000 1.112 191 N CA 1.994 55.038 53.050 -0.010 0.000 0.750 191 N CB -0.680 37.801 38.487 -0.011 0.000 1.119 191 N HN 1.107 nan 8.380 nan 0.000 0.561 192 R N 0.457 120.934 120.500 -0.039 0.000 2.628 192 R HA 0.587 4.875 4.340 -0.087 0.000 0.288 192 R C -0.675 175.482 176.300 -0.238 0.000 0.980 192 R CA -0.592 55.408 56.100 -0.166 0.000 0.891 192 R CB 1.231 31.390 30.300 -0.235 0.000 1.188 192 R HN 0.058 nan 8.270 nan 0.000 0.450 193 I N 4.014 124.386 120.570 -0.331 0.000 2.365 193 I HA 0.229 4.346 4.170 -0.087 0.000 0.291 193 I C -0.876 174.933 176.117 -0.513 0.000 1.004 193 I CA -0.547 60.538 61.300 -0.357 0.000 1.311 193 I CB 0.991 38.770 38.000 -0.368 0.000 1.401 193 I HN 0.577 nan 8.210 nan 0.000 0.491 194 Y N 5.675 125.822 120.300 -0.255 0.000 2.555 194 Y HA 0.357 4.855 4.550 -0.088 0.000 0.326 194 Y C -0.639 175.159 175.900 -0.170 0.000 0.984 194 Y CA -0.675 57.340 58.100 -0.142 0.000 1.298 194 Y CB 0.598 39.014 38.460 -0.074 0.000 1.094 194 Y HN 0.346 nan 8.280 nan 0.000 0.500 195 Y N 2.790 123.161 120.300 0.117 0.000 2.359 195 Y HA 0.111 4.608 4.550 -0.088 0.000 0.334 195 Y C 1.170 177.136 175.900 0.110 0.000 1.058 195 Y CA -0.052 58.107 58.100 0.098 0.000 1.244 195 Y CB 1.036 39.531 38.460 0.059 0.000 1.187 195 Y HN 0.658 nan 8.280 nan 0.000 0.510 196 Q N 1.537 121.513 119.800 0.293 0.000 2.387 196 Q HA 0.169 4.457 4.340 -0.087 0.000 0.208 196 Q C -0.159 175.944 176.000 0.172 0.000 0.935 196 Q CA 0.440 56.363 55.803 0.200 0.000 0.891 196 Q CB 0.590 29.430 28.738 0.171 0.000 1.007 196 Q HN 0.580 nan 8.270 nan 0.000 0.548 197 N N 0.185 119.000 118.700 0.191 0.000 2.509 197 N HA 0.415 5.103 4.740 -0.087 0.000 0.280 197 N C -1.173 174.416 175.510 0.131 0.000 1.306 197 N CA -0.509 52.629 53.050 0.147 0.000 0.782 197 N CB 1.938 40.514 38.487 0.147 0.000 1.493 197 N HN -0.069 nan 8.380 nan 0.000 0.498 198 R N 1.126 121.688 120.500 0.104 0.000 2.513 198 R HA 0.438 4.725 4.340 -0.087 0.000 0.301 198 R C -0.083 176.291 176.300 0.123 0.000 0.968 198 R CA -0.698 55.452 56.100 0.084 0.000 0.872 198 R CB 1.808 32.141 30.300 0.054 0.000 1.177 198 R HN 0.643 nan 8.270 nan 0.000 0.444 199 I N -0.566 120.085 120.570 0.134 0.000 2.692 199 I HA 0.108 4.226 4.170 -0.087 0.000 0.284 199 I C 0.136 176.350 176.117 0.162 0.000 1.159 199 I CA 0.113 61.514 61.300 0.170 0.000 1.423 199 I CB 0.632 38.660 38.000 0.046 0.000 1.380 199 I HN 0.388 nan 8.210 nan 0.000 0.580 200 D N 6.054 126.557 120.400 0.172 0.000 2.943 200 D HA 0.286 4.873 4.640 -0.087 0.000 0.249 200 D C -0.671 175.692 176.300 0.105 0.000 1.231 200 D CA -0.048 54.022 54.000 0.116 0.000 0.979 200 D CB 0.133 40.994 40.800 0.101 0.000 1.053 200 D HN 0.444 nan 8.370 nan 0.000 0.504 201 K N 0.311 120.769 120.400 0.097 0.000 2.533 201 K HA 0.398 4.665 4.320 -0.087 0.000 0.272 201 K C -0.342 176.232 176.600 -0.043 0.000 0.985 201 K CA -0.817 55.500 56.287 0.051 0.000 0.876 201 K CB 1.468 34.040 32.500 0.120 0.000 1.452 201 K HN 0.074 nan 8.250 nan 0.000 0.439 202 L N 2.181 123.260 121.223 -0.240 0.000 2.397 202 L HA 0.331 4.618 4.340 -0.087 0.000 0.271 202 L C 0.094 176.823 176.870 -0.235 0.000 1.148 202 L CA 0.007 54.580 54.840 -0.446 0.000 0.825 202 L CB 0.157 41.657 42.059 -0.932 0.000 1.117 202 L HN 0.776 nan 8.230 nan 0.000 0.456 203 H N -1.053 117.903 119.070 -0.190 0.000 2.917 203 H HA 0.341 4.844 4.556 -0.088 0.000 0.299 203 H C 0.267 175.471 175.328 -0.207 0.000 1.418 203 H CA -0.489 55.387 56.048 -0.287 0.000 1.138 203 H CB 0.352 29.680 29.762 -0.724 0.000 1.830 203 H HN 0.656 nan 8.280 nan 0.000 0.514 204 T N -2.006 112.542 114.554 -0.011 0.000 12.544 204 T HA -0.418 3.879 4.350 -0.087 0.000 0.384 204 T C 1.886 176.567 174.700 -0.031 0.000 1.479 204 T CA 4.214 66.323 62.100 0.015 0.000 2.168 204 T CB -2.525 66.415 68.868 0.120 0.000 2.571 204 T HN 1.581 nan 8.240 nan 0.000 0.480 205 T N 0.112 114.645 114.554 -0.036 0.000 2.897 205 T HA -0.093 4.205 4.350 -0.087 0.000 0.271 205 T C 1.846 176.491 174.700 -0.091 0.000 1.084 205 T CA 1.699 63.764 62.100 -0.058 0.000 1.123 205 T CB -0.494 68.344 68.868 -0.050 0.000 0.865 205 T HN 0.787 nan 8.240 nan 0.000 0.496 206 R N 0.854 121.267 120.500 -0.145 0.000 2.393 206 R HA 0.342 4.629 4.340 -0.087 0.000 0.244 206 R C 0.666 176.906 176.300 -0.100 0.000 0.920 206 R CA -0.158 55.852 56.100 -0.151 0.000 1.076 206 R CB 0.379 30.541 30.300 -0.231 0.000 1.119 206 R HN 0.302 nan 8.270 nan 0.000 0.524 207 S N 0.452 116.128 115.700 -0.041 0.000 2.562 207 S HA 0.117 4.534 4.470 -0.087 0.000 0.275 207 S C 1.244 175.764 174.600 -0.134 0.000 1.281 207 S CA -0.741 57.487 58.200 0.047 0.000 1.045 207 S CB 1.459 64.707 63.200 0.080 0.000 0.962 207 S HN 0.149 nan 8.310 nan 0.000 0.503 208 V N 2.819 122.517 119.914 -0.359 0.000 3.649 208 V HA 0.436 4.504 4.120 -0.087 0.000 0.275 208 V C 0.128 175.890 176.094 -0.554 0.000 1.281 208 V CA 0.116 62.152 62.300 -0.440 0.000 1.143 208 V CB -1.218 30.336 31.823 -0.449 0.000 0.892 208 V HN 0.732 nan 8.190 nan 0.000 0.441 209 F N 2.572 122.361 119.950 -0.268 0.000 2.566 209 F HA 0.419 4.893 4.527 -0.088 0.000 0.349 209 F C 0.644 176.317 175.800 -0.212 0.000 1.245 209 F CA -0.477 57.337 58.000 -0.309 0.000 1.169 209 F CB -0.093 38.617 39.000 -0.483 0.000 1.470 209 F HN 0.078 nan 8.300 nan 0.000 0.634 210 D N 2.621 123.013 120.400 -0.014 0.000 2.317 210 D HA 0.164 4.752 4.640 -0.087 0.000 0.252 210 D C 0.573 176.884 176.300 0.019 0.000 1.174 210 D CA -0.154 53.842 54.000 -0.007 0.000 0.866 210 D CB 1.518 42.309 40.800 -0.014 0.000 1.127 210 D HN 0.298 nan 8.370 nan 0.000 0.467 211 V N 1.543 121.472 119.914 0.026 0.000 3.380 211 V HA 0.387 4.455 4.120 -0.087 0.000 0.307 211 V C 0.754 176.889 176.094 0.068 0.000 1.434 211 V CA -0.548 61.787 62.300 0.058 0.000 1.075 211 V CB -0.587 31.294 31.823 0.098 0.000 0.954 211 V HN 0.270 nan 8.190 nan 0.000 0.444 212 R N 1.547 122.076 120.500 0.049 0.000 2.449 212 R HA 0.489 4.776 4.340 -0.087 0.000 0.296 212 R C 1.427 177.753 176.300 0.043 0.000 1.047 212 R CA 1.075 57.203 56.100 0.047 0.000 1.018 212 R CB 0.576 30.896 30.300 0.034 0.000 0.962 212 R HN 0.690 nan 8.270 nan 0.000 0.428 213 G N 2.356 111.184 108.800 0.046 0.000 2.254 213 G HA2 -0.249 3.659 3.960 -0.087 0.000 0.225 213 G HA3 -0.249 3.659 3.960 -0.087 0.000 0.225 213 G C 0.139 175.065 174.900 0.045 0.000 1.003 213 G CA -0.597 44.527 45.100 0.040 0.000 0.622 213 G HN 0.424 nan 8.290 nan 0.000 0.507 214 L N 1.753 123.009 121.223 0.056 0.000 2.397 214 L HA 0.510 4.797 4.340 -0.087 0.000 0.271 214 L C 1.821 178.726 176.870 0.059 0.000 1.148 214 L CA 0.591 55.467 54.840 0.060 0.000 0.825 214 L CB 1.286 43.392 42.059 0.077 0.000 1.117 214 L HN 0.376 nan 8.230 nan 0.000 0.456 215 T N -3.127 111.456 114.554 0.049 0.000 3.003 215 T HA 0.171 4.468 4.350 -0.087 0.000 0.261 215 T C 0.457 175.178 174.700 0.035 0.000 1.003 215 T CA -0.218 61.906 62.100 0.040 0.000 0.917 215 T CB 0.535 69.421 68.868 0.030 0.000 1.084 215 T HN 0.440 nan 8.240 nan 0.000 0.522 216 S N -0.359 115.367 115.700 0.043 0.000 2.625 216 S HA 0.778 5.196 4.470 -0.087 0.000 0.271 216 S C -2.007 172.626 174.600 0.055 0.000 1.161 216 S CA -0.857 57.367 58.200 0.039 0.000 0.820 216 S CB 1.200 64.419 63.200 0.033 0.000 1.137 216 S HN 0.365 nan 8.310 nan 0.000 0.470 217 L N 1.881 123.137 121.223 0.055 0.000 2.323 217 L HA 0.599 4.887 4.340 -0.087 0.000 0.265 217 L C -2.397 174.508 176.870 0.059 0.000 1.012 217 L CA -2.417 52.466 54.840 0.071 0.000 0.820 217 L CB 1.878 43.996 42.059 0.099 0.000 1.334 217 L HN 0.465 nan 8.230 nan 0.000 0.427 218 P HA 0.004 nan 4.420 nan 0.000 0.266 218 P C -1.031 176.303 177.300 0.057 0.000 1.195 218 P CA -0.174 62.960 63.100 0.057 0.000 0.768 218 P CB 0.420 32.156 31.700 0.060 0.000 0.838 219 K N 2.381 122.813 120.400 0.054 0.000 2.339 219 K HA 0.308 4.575 4.320 -0.087 0.000 0.286 219 K C -1.123 175.510 176.600 0.056 0.000 1.050 219 K CA -0.200 56.119 56.287 0.053 0.000 0.956 219 K CB 0.176 32.709 32.500 0.055 0.000 0.990 219 K HN 0.174 nan 8.250 nan 0.000 0.475 220 V N 4.591 124.538 119.914 0.054 0.000 2.623 220 V HA 0.235 4.302 4.120 -0.087 0.000 0.304 220 V C -0.859 175.263 176.094 0.047 0.000 1.054 220 V CA -0.992 61.343 62.300 0.058 0.000 0.882 220 V CB 1.916 33.783 31.823 0.074 0.000 1.002 220 V HN 0.828 nan 8.190 nan 0.000 0.424 221 D N 3.309 123.731 120.400 0.036 0.000 2.299 221 D HA 0.655 5.243 4.640 -0.087 0.000 0.243 221 D C -0.589 175.726 176.300 0.025 0.000 0.982 221 D CA -0.280 53.731 54.000 0.019 0.000 0.924 221 D CB 2.712 43.508 40.800 -0.006 0.000 1.238 221 D HN 0.338 nan 8.370 nan 0.000 0.484 222 I N 1.468 122.053 120.570 0.024 0.000 2.378 222 I HA 0.320 4.437 4.170 -0.087 0.000 0.291 222 I C -0.471 175.670 176.117 0.039 0.000 0.992 222 I CA -0.618 60.711 61.300 0.047 0.000 1.154 222 I CB 1.383 39.423 38.000 0.066 0.000 1.315 222 I HN 0.015 nan 8.210 nan 0.000 0.448 223 L N 5.914 127.170 121.223 0.055 0.000 2.346 223 L HA 0.458 4.746 4.340 -0.087 0.000 0.276 223 L C -0.812 176.199 176.870 0.235 0.000 1.006 223 L CA -0.881 53.996 54.840 0.063 0.000 0.817 223 L CB 1.839 43.792 42.059 -0.177 0.000 1.272 223 L HN 0.422 nan 8.230 nan 0.000 0.421 224 Y N 0.849 121.227 120.300 0.130 0.000 2.307 224 Y HA 0.536 5.033 4.550 -0.088 0.000 0.324 224 Y C 0.623 176.737 175.900 0.357 0.000 1.238 224 Y CA -0.292 57.912 58.100 0.173 0.000 1.280 224 Y CB 1.786 40.328 38.460 0.138 0.000 1.248 224 Y HN 0.518 nan 8.280 nan 0.000 0.508 225 G N 4.072 112.819 108.800 -0.088 0.000 2.417 225 G HA2 0.534 4.442 3.960 -0.087 0.000 0.320 225 G HA3 0.534 4.442 3.960 -0.087 0.000 0.320 225 G C -2.106 172.883 174.900 0.147 0.000 1.204 225 G CA -0.395 44.749 45.100 0.074 0.000 0.923 225 G HN 0.666 nan 8.290 nan 0.000 0.466 226 Y N -1.486 118.845 120.300 0.052 0.000 2.779 226 Y HA 0.503 5.001 4.550 -0.087 0.000 0.340 226 Y C -0.316 175.628 175.900 0.074 0.000 1.252 226 Y CA -1.670 56.469 58.100 0.064 0.000 1.072 226 Y CB 0.513 39.068 38.460 0.158 0.000 1.343 226 Y HN 0.491 nan 8.280 nan 0.000 0.450 227 Q N 1.824 121.724 119.800 0.167 0.000 2.286 227 Q HA 0.122 4.409 4.340 -0.087 0.000 0.290 227 Q C -0.632 175.375 176.000 0.011 0.000 1.049 227 Q CA 1.357 57.199 55.803 0.064 0.000 0.923 227 Q CB 0.069 28.868 28.738 0.100 0.000 1.183 227 Q HN 0.759 nan 8.270 nan 0.000 0.383 228 D N 0.917 121.278 120.400 -0.065 0.000 3.068 228 D HA -0.135 4.452 4.640 -0.087 0.000 0.218 228 D C -0.703 175.464 176.300 -0.222 0.000 1.145 228 D CA 1.103 55.062 54.000 -0.068 0.000 0.896 228 D CB -0.875 39.951 40.800 0.044 0.000 1.105 228 D HN 0.765 nan 8.370 nan 0.000 0.423 229 D N 0.838 120.931 120.400 -0.513 0.000 2.493 229 D HA 0.114 4.701 4.640 -0.087 0.000 0.240 229 D C -2.121 174.019 176.300 -0.268 0.000 1.142 229 D CA -0.717 52.843 54.000 -0.735 0.000 0.872 229 D CB 0.372 40.763 40.800 -0.681 0.000 1.173 229 D HN 0.124 nan 8.370 nan 0.000 0.467 230 P HA 0.091 nan 4.420 nan 0.000 0.280 230 P C 0.324 177.547 177.300 -0.129 0.000 1.244 230 P CA -0.321 62.680 63.100 -0.164 0.000 0.784 230 P CB 1.478 32.960 31.700 -0.364 0.000 0.913 231 E N 3.090 123.279 120.200 -0.018 0.000 2.208 231 E HA -0.198 4.100 4.350 -0.087 0.000 0.193 231 E C 1.494 178.168 176.600 0.124 0.000 0.988 231 E CA 0.793 57.225 56.400 0.054 0.000 0.828 231 E CB -0.471 29.233 29.700 0.008 0.000 0.763 231 E HN 0.590 nan 8.360 nan 0.000 0.478 232 Y N -0.377 119.999 120.300 0.126 0.000 2.403 232 Y HA -0.101 4.397 4.550 -0.088 0.000 0.291 232 Y C 1.709 177.676 175.900 0.111 0.000 1.143 232 Y CA 0.656 58.820 58.100 0.106 0.000 1.257 232 Y CB -0.380 38.123 38.460 0.073 0.000 0.984 232 Y HN -0.024 nan 8.280 nan 0.000 0.550 233 L N -0.893 120.110 121.223 -0.368 0.000 2.217 233 L HA -0.151 4.137 4.340 -0.087 0.000 0.211 233 L C 1.963 178.763 176.870 -0.117 0.000 1.107 233 L CA 1.127 55.832 54.840 -0.225 0.000 0.783 233 L CB -0.585 41.253 42.059 -0.368 0.000 0.919 233 L HN 0.254 nan 8.230 nan 0.000 0.442 234 Y N 0.172 120.438 120.300 -0.056 0.000 2.184 234 Y HA -0.223 4.275 4.550 -0.087 0.000 0.290 234 Y C 2.478 178.396 175.900 0.029 0.000 1.129 234 Y CA 1.135 59.225 58.100 -0.016 0.000 1.144 234 Y CB -0.371 38.062 38.460 -0.046 0.000 0.995 234 Y HN 0.182 nan 8.280 nan 0.000 0.513 235 D N -0.082 120.447 120.400 0.214 0.000 2.104 235 D HA -0.217 4.371 4.640 -0.087 0.000 0.194 235 D C 2.275 178.673 176.300 0.162 0.000 0.994 235 D CA 1.552 55.653 54.000 0.167 0.000 0.830 235 D CB -0.597 40.306 40.800 0.171 0.000 0.959 235 D HN 0.346 nan 8.370 nan 0.000 0.452 236 A N 1.114 124.041 122.820 0.179 0.000 1.877 236 A HA -0.081 4.187 4.320 -0.087 0.000 0.216 236 A C 2.349 180.050 177.584 0.195 0.000 1.186 236 A CA 2.478 54.633 52.037 0.197 0.000 0.620 236 A CB -0.791 18.311 19.000 0.169 0.000 0.822 236 A HN 0.251 nan 8.150 nan 0.000 0.443 237 A N -0.043 122.835 122.820 0.097 0.000 1.902 237 A HA -0.094 4.174 4.320 -0.087 0.000 0.217 237 A C 2.135 179.793 177.584 0.123 0.000 1.181 237 A CA 1.550 53.633 52.037 0.076 0.000 0.623 237 A CB -0.641 18.360 19.000 0.002 0.000 0.818 237 A HN 0.510 nan 8.150 nan 0.000 0.443 238 I N -0.486 120.154 120.570 0.116 0.000 2.163 238 I HA -0.288 3.830 4.170 -0.087 0.000 0.243 238 I C 2.603 178.777 176.117 0.095 0.000 1.085 238 I CA 1.275 62.635 61.300 0.100 0.000 1.347 238 I CB -0.444 37.612 38.000 0.093 0.000 1.044 238 I HN 0.323 nan 8.210 nan 0.000 0.408 239 Q N 0.074 119.942 119.800 0.113 0.000 2.181 239 Q HA -0.226 4.062 4.340 -0.087 0.000 0.205 239 Q C 1.578 177.562 176.000 -0.026 0.000 0.980 239 Q CA 1.624 57.460 55.803 0.055 0.000 0.862 239 Q CB -0.589 28.194 28.738 0.075 0.000 0.905 239 Q HN 0.642 nan 8.270 nan 0.000 0.429 240 H N -0.923 118.168 119.070 0.035 0.000 2.524 240 H HA 0.268 4.771 4.556 -0.088 0.000 0.280 240 H C 0.770 176.115 175.328 0.028 0.000 1.018 240 H CA 0.506 56.571 56.048 0.030 0.000 1.165 240 H CB 0.073 29.852 29.762 0.028 0.000 1.411 240 H HN 0.389 nan 8.280 nan 0.000 0.569 241 G N 1.139 109.993 108.800 0.090 0.000 2.273 241 G HA2 -0.294 3.614 3.960 -0.087 0.000 0.280 241 G HA3 -0.294 3.614 3.960 -0.087 0.000 0.280 241 G C 0.455 175.399 174.900 0.074 0.000 1.047 241 G CA 0.321 45.461 45.100 0.066 0.000 0.869 241 G HN 0.499 nan 8.290 nan 0.000 0.502 242 V N -3.045 116.919 119.914 0.084 0.000 2.872 242 V HA 0.521 4.589 4.120 -0.087 0.000 0.307 242 V C 1.342 177.472 176.094 0.061 0.000 1.072 242 V CA 0.250 62.592 62.300 0.070 0.000 1.148 242 V CB 1.210 33.071 31.823 0.062 0.000 0.954 242 V HN 0.113 nan 8.190 nan 0.000 0.490 243 K N 2.690 123.125 120.400 0.059 0.000 2.334 243 K HA 0.337 4.605 4.320 -0.087 0.000 0.195 243 K C 0.658 177.294 176.600 0.059 0.000 1.045 243 K CA 1.047 57.368 56.287 0.057 0.000 1.004 243 K CB 0.699 33.234 32.500 0.058 0.000 0.837 243 K HN 1.014 nan 8.250 nan 0.000 0.510 244 G N 0.510 109.347 108.800 0.061 0.000 2.696 244 G HA2 0.651 4.559 3.960 -0.087 0.000 0.295 244 G HA3 0.651 4.559 3.960 -0.087 0.000 0.295 244 G C -1.382 173.554 174.900 0.059 0.000 1.398 244 G CA -0.602 44.535 45.100 0.062 0.000 0.920 244 G HN -0.017 nan 8.290 nan 0.000 0.492 245 I N 1.037 121.643 120.570 0.060 0.000 2.499 245 I HA 0.329 4.446 4.170 -0.087 0.000 0.288 245 I C -0.556 175.609 176.117 0.079 0.000 1.048 245 I CA -1.015 60.320 61.300 0.058 0.000 1.062 245 I CB 2.401 40.435 38.000 0.057 0.000 1.238 245 I HN 0.123 nan 8.210 nan 0.000 0.426 246 V N 6.402 126.368 119.914 0.088 0.000 2.394 246 V HA 0.205 4.272 4.120 -0.087 0.000 0.282 246 V C -0.826 175.363 176.094 0.158 0.000 1.031 246 V CA -0.582 61.785 62.300 0.110 0.000 0.881 246 V CB 1.420 33.309 31.823 0.111 0.000 0.982 246 V HN 0.473 nan 8.190 nan 0.000 0.451 247 Y N 4.909 125.225 120.300 0.027 0.000 2.385 247 Y HA 0.627 5.124 4.550 -0.088 0.000 0.341 247 Y C 0.457 176.366 175.900 0.015 0.000 0.965 247 Y CA -1.479 56.640 58.100 0.032 0.000 1.180 247 Y CB 1.021 39.516 38.460 0.059 0.000 1.139 247 Y HN 0.663 nan 8.280 nan 0.000 0.502 248 A N 6.048 128.699 122.820 -0.281 0.000 2.990 248 A HA 0.488 4.756 4.320 -0.087 0.000 0.282 248 A C 0.856 177.933 177.584 -0.845 0.000 1.688 248 A CA 0.199 52.013 52.037 -0.372 0.000 1.391 248 A CB -1.236 17.702 19.000 -0.104 0.000 1.112 248 A HN 0.981 nan 8.150 nan 0.000 0.588 249 G N 0.948 109.067 108.800 -1.135 0.000 2.634 249 G HA2 0.448 4.356 3.960 -0.087 0.000 0.255 249 G HA3 0.448 4.356 3.960 -0.087 0.000 0.255 249 G C 0.234 174.817 174.900 -0.529 0.000 1.205 249 G CA -0.753 43.595 45.100 -1.252 0.000 0.884 249 G HN 0.615 nan 8.290 nan 0.000 0.549 250 M N 1.250 120.677 119.600 -0.289 0.000 2.217 250 M HA 0.350 4.777 4.480 -0.087 0.000 0.354 250 M C 1.372 177.619 176.300 -0.088 0.000 1.225 250 M CA 0.956 56.171 55.300 -0.142 0.000 1.137 250 M CB 0.639 33.217 32.600 -0.036 0.000 1.576 250 M HN 1.044 nan 8.290 nan 0.000 0.461 251 G N 2.298 111.053 108.800 -0.076 0.000 2.614 251 G HA2 -0.303 3.604 3.960 -0.087 0.000 0.303 251 G HA3 -0.303 3.604 3.960 -0.087 0.000 0.303 251 G C 0.238 175.111 174.900 -0.046 0.000 1.270 251 G CA 0.130 45.203 45.100 -0.046 0.000 0.988 251 G HN 1.092 nan 8.290 nan 0.000 0.551 252 A N 0.771 123.581 122.820 -0.018 0.000 3.074 252 A HA 0.614 4.882 4.320 -0.087 0.000 0.251 252 A C 1.979 179.571 177.584 0.014 0.000 1.695 252 A CA 1.393 53.427 52.037 -0.005 0.000 1.343 252 A CB -1.388 17.616 19.000 0.007 0.000 1.078 252 A HN 2.819 nan 8.150 nan 0.000 0.644 253 G N 0.602 109.400 108.800 -0.004 0.000 2.221 253 G HA2 -0.236 3.672 3.960 -0.087 0.000 0.265 253 G HA3 -0.236 3.672 3.960 -0.087 0.000 0.265 253 G C 0.432 175.446 174.900 0.191 0.000 1.041 253 G CA 0.539 45.683 45.100 0.073 0.000 0.807 253 G HN 1.779 nan 8.290 nan 0.000 0.502 254 S N -1.529 114.245 115.700 0.123 0.000 2.572 254 S HA 0.624 5.042 4.470 -0.087 0.000 0.279 254 S C 0.214 174.935 174.600 0.201 0.000 1.341 254 S CA -0.035 58.233 58.200 0.113 0.000 1.043 254 S CB 2.489 65.721 63.200 0.054 0.000 0.887 254 S HN 1.182 nan 8.310 nan 0.000 0.516 255 V N 2.467 122.427 119.914 0.076 0.000 2.604 255 V HA 0.583 4.650 4.120 -0.087 0.000 0.305 255 V C 0.543 176.606 176.094 -0.053 0.000 1.043 255 V CA -0.759 61.528 62.300 -0.023 0.000 0.888 255 V CB 1.531 33.245 31.823 -0.181 0.000 0.995 255 V HN 1.159 nan 8.190 nan 0.000 0.429 256 S N 2.852 118.512 115.700 -0.067 0.000 2.624 256 S HA 0.283 4.701 4.470 -0.087 0.000 0.263 256 S C 1.439 175.972 174.600 -0.111 0.000 1.287 256 S CA 0.018 58.175 58.200 -0.073 0.000 0.990 256 S CB 1.442 64.598 63.200 -0.074 0.000 0.950 256 S HN 1.291 nan 8.310 nan 0.000 0.561 257 V N -0.317 119.544 119.914 -0.089 0.000 2.392 257 V HA -0.173 3.894 4.120 -0.087 0.000 0.249 257 V C 2.454 178.470 176.094 -0.130 0.000 1.059 257 V CA 1.709 63.951 62.300 -0.097 0.000 1.051 257 V CB -1.301 30.482 31.823 -0.067 0.000 0.658 257 V HN 0.852 nan 8.190 nan 0.000 0.455 258 R N 1.229 121.651 120.500 -0.130 0.000 2.075 258 R HA 0.059 4.346 4.340 -0.087 0.000 0.232 258 R C 2.624 178.758 176.300 -0.277 0.000 1.126 258 R CA 1.444 57.453 56.100 -0.153 0.000 0.963 258 R CB -0.972 29.264 30.300 -0.107 0.000 0.858 258 R HN 0.613 nan 8.270 nan 0.000 0.435 259 G N 1.216 109.835 108.800 -0.302 0.000 2.422 259 G HA2 -0.214 3.694 3.960 -0.087 0.000 0.218 259 G HA3 -0.214 3.694 3.960 -0.087 0.000 0.218 259 G C 1.456 175.994 174.900 -0.604 0.000 1.146 259 G CA 0.535 45.319 45.100 -0.527 0.000 0.769 259 G HN 0.142 nan 8.290 nan 0.000 0.547 260 I N 1.300 121.650 120.570 -0.366 0.000 2.179 260 I HA -0.179 3.939 4.170 -0.087 0.000 0.242 260 I C 3.319 179.262 176.117 -0.290 0.000 1.088 260 I CA 0.954 62.079 61.300 -0.292 0.000 1.357 260 I CB -0.265 37.625 38.000 -0.183 0.000 1.051 260 I HN 0.249 nan 8.210 nan 0.000 0.409 261 A N 1.004 123.668 122.820 -0.259 0.000 1.883 261 A HA -0.180 4.088 4.320 -0.087 0.000 0.217 261 A C 2.434 179.857 177.584 -0.268 0.000 1.186 261 A CA 2.118 54.031 52.037 -0.206 0.000 0.624 261 A CB -1.508 17.401 19.000 -0.152 0.000 0.822 261 A HN 0.475 nan 8.150 nan 0.000 0.444 262 G N -0.915 107.603 108.800 -0.469 0.000 2.422 262 G HA2 -0.200 3.708 3.960 -0.087 0.000 0.218 262 G HA3 -0.200 3.708 3.960 -0.087 0.000 0.218 262 G C 1.643 176.244 174.900 -0.499 0.000 1.146 262 G CA 1.163 45.905 45.100 -0.597 0.000 0.769 262 G HN 0.478 nan 8.290 nan 0.000 0.547 263 M N 0.008 119.257 119.600 -0.584 0.000 2.175 263 M HA 0.017 4.444 4.480 -0.087 0.000 0.264 263 M C 2.753 178.968 176.300 -0.140 0.000 1.063 263 M CA 0.826 55.965 55.300 -0.268 0.000 1.119 263 M CB -0.170 32.268 32.600 -0.269 0.000 1.377 263 M HN 0.041 nan 8.290 nan 0.000 0.415 264 R N 0.977 121.384 120.500 -0.155 0.000 2.081 264 R HA -0.076 4.212 4.340 -0.087 0.000 0.235 264 R C 1.912 178.178 176.300 -0.058 0.000 1.131 264 R CA 1.320 57.365 56.100 -0.093 0.000 0.960 264 R CB -0.886 29.359 30.300 -0.092 0.000 0.856 264 R HN 0.456 nan 8.270 nan 0.000 0.436 265 K N 0.563 120.927 120.400 -0.060 0.000 2.026 265 K HA -0.043 4.224 4.320 -0.087 0.000 0.208 265 K C 2.204 178.809 176.600 0.009 0.000 1.048 265 K CA 1.483 57.759 56.287 -0.018 0.000 0.929 265 K CB -0.221 32.276 32.500 -0.005 0.000 0.713 265 K HN 0.150 nan 8.250 nan 0.000 0.439 266 A N 1.544 124.378 122.820 0.024 0.000 1.877 266 A HA -0.153 4.115 4.320 -0.087 0.000 0.216 266 A C 2.161 179.763 177.584 0.029 0.000 1.186 266 A CA 1.342 53.410 52.037 0.053 0.000 0.620 266 A CB -0.748 18.311 19.000 0.098 0.000 0.822 266 A HN 0.163 nan 8.150 nan 0.000 0.443 267 L N -0.664 120.565 121.223 0.008 0.000 2.042 267 L HA -0.231 4.057 4.340 -0.087 0.000 0.210 267 L C 2.564 179.436 176.870 0.003 0.000 1.076 267 L CA 1.730 56.571 54.840 0.002 0.000 0.749 267 L CB -0.658 41.392 42.059 -0.014 0.000 0.893 267 L HN 0.484 nan 8.230 nan 0.000 0.432 268 E N -0.102 120.097 120.200 -0.001 0.000 2.153 268 E HA -0.179 4.119 4.350 -0.087 0.000 0.194 268 E C 1.527 178.133 176.600 0.009 0.000 0.988 268 E CA 0.731 57.132 56.400 0.001 0.000 0.811 268 E CB 0.088 29.787 29.700 -0.003 0.000 0.746 268 E HN 0.251 nan 8.360 nan 0.000 0.466 269 K N -0.455 119.955 120.400 0.016 0.000 2.458 269 K HA 0.081 4.349 4.320 -0.087 0.000 0.194 269 K C 0.974 177.589 176.600 0.025 0.000 1.024 269 K CA 0.631 56.932 56.287 0.022 0.000 1.108 269 K CB 0.853 33.371 32.500 0.031 0.000 0.846 269 K HN 0.280 nan 8.250 nan 0.000 0.518 270 G N 0.868 109.681 108.800 0.022 0.000 2.159 270 G HA2 -0.248 3.659 3.960 -0.087 0.000 0.256 270 G HA3 -0.248 3.659 3.960 -0.087 0.000 0.256 270 G C 0.220 175.139 174.900 0.031 0.000 0.977 270 G CA 0.208 45.323 45.100 0.025 0.000 0.652 270 G HN 0.135 nan 8.290 nan 0.000 0.531 271 V N 0.990 120.925 119.914 0.035 0.000 2.614 271 V HA 0.404 4.472 4.120 -0.087 0.000 0.291 271 V C 1.159 177.275 176.094 0.037 0.000 1.049 271 V CA -0.436 61.889 62.300 0.043 0.000 1.038 271 V CB 1.740 33.596 31.823 0.055 0.000 0.980 271 V HN 0.223 nan 8.190 nan 0.000 0.481 272 V N 6.033 125.970 119.914 0.039 0.000 2.432 272 V HA 0.214 4.281 4.120 -0.087 0.000 0.271 272 V C 0.135 176.243 176.094 0.023 0.000 1.046 272 V CA -0.211 62.105 62.300 0.027 0.000 0.945 272 V CB 1.487 33.331 31.823 0.035 0.000 0.992 272 V HN 0.619 nan 8.190 nan 0.000 0.471 273 V N 6.937 126.856 119.914 0.008 0.000 2.394 273 V HA 0.467 4.535 4.120 -0.087 0.000 0.282 273 V C 0.000 176.079 176.094 -0.026 0.000 1.031 273 V CA -0.481 61.828 62.300 0.015 0.000 0.881 273 V CB 1.461 33.294 31.823 0.017 0.000 0.982 273 V HN 0.861 nan 8.190 nan 0.000 0.451 274 M N 6.545 126.133 119.600 -0.020 0.000 2.134 274 M HA 0.498 4.925 4.480 -0.087 0.000 0.310 274 M C -0.482 175.824 176.300 0.009 0.000 0.966 274 M CA -0.364 54.875 55.300 -0.101 0.000 0.922 274 M CB 1.173 33.648 32.600 -0.208 0.000 1.537 274 M HN 0.498 nan 8.290 nan 0.000 0.424 275 R N 3.038 123.549 120.500 0.019 0.000 2.196 275 R HA 0.464 4.751 4.340 -0.087 0.000 0.340 275 R C -0.195 176.137 176.300 0.054 0.000 1.043 275 R CA -0.278 55.903 56.100 0.135 0.000 0.883 275 R CB 0.951 31.347 30.300 0.161 0.000 1.078 275 R HN 0.840 nan 8.270 nan 0.000 0.462 276 S N 1.304 117.023 115.700 0.032 0.000 2.694 276 S HA 0.483 4.900 4.470 -0.087 0.000 0.286 276 S C -0.368 174.172 174.600 -0.099 0.000 1.080 276 S CA -0.410 57.785 58.200 -0.008 0.000 0.953 276 S CB 1.805 65.019 63.200 0.023 0.000 1.313 276 S HN 0.501 nan 8.310 nan 0.000 0.555 277 T N -0.433 114.058 114.554 -0.105 0.000 2.909 277 T HA 0.439 4.737 4.350 -0.087 0.000 0.299 277 T C 0.483 175.086 174.700 -0.162 0.000 1.073 277 T CA -0.658 61.346 62.100 -0.160 0.000 0.999 277 T CB 1.259 70.071 68.868 -0.092 0.000 1.098 277 T HN 0.708 nan 8.240 nan 0.000 0.477 278 R N 1.609 121.964 120.500 -0.241 0.000 2.276 278 R HA 0.081 4.368 4.340 -0.087 0.000 0.196 278 R C 1.707 177.958 176.300 -0.082 0.000 0.961 278 R CA 1.275 57.254 56.100 -0.202 0.000 1.024 278 R CB -0.805 29.200 30.300 -0.491 0.000 0.940 278 R HN 0.673 nan 8.270 nan 0.000 0.480 279 T N -2.691 111.812 114.554 -0.084 0.000 2.720 279 T HA 0.027 4.324 4.350 -0.087 0.000 0.268 279 T C 1.744 176.427 174.700 -0.028 0.000 1.037 279 T CA 1.482 63.554 62.100 -0.047 0.000 1.144 279 T CB -0.227 68.612 68.868 -0.048 0.000 0.864 279 T HN 0.522 nan 8.240 nan 0.000 0.444 280 G N 1.035 109.817 108.800 -0.029 0.000 2.316 280 G HA2 -0.119 3.789 3.960 -0.087 0.000 0.203 280 G HA3 -0.119 3.789 3.960 -0.087 0.000 0.203 280 G C -0.048 174.830 174.900 -0.037 0.000 0.999 280 G CA -0.029 45.057 45.100 -0.023 0.000 0.649 280 G HN 0.740 nan 8.290 nan 0.000 0.489 281 N N -0.170 118.503 118.700 -0.044 0.000 2.825 281 N HA 0.571 5.259 4.740 -0.087 0.000 0.253 281 N C 0.099 175.580 175.510 -0.049 0.000 1.426 281 N CA 0.439 53.455 53.050 -0.056 0.000 0.851 281 N CB 1.896 40.344 38.487 -0.064 0.000 1.470 281 N HN 1.563 nan 8.380 nan 0.000 0.517 282 G N 0.106 108.872 108.800 -0.056 0.000 2.655 282 G HA2 -0.108 3.799 3.960 -0.087 0.000 0.680 282 G HA3 -0.108 3.799 3.960 -0.087 0.000 0.680 282 G C -1.310 173.581 174.900 -0.015 0.000 1.302 282 G CA -0.881 44.195 45.100 -0.039 0.000 0.872 282 G HN 0.391 nan 8.290 nan 0.000 0.540 283 I N 0.239 120.809 120.570 -0.000 0.000 2.353 283 I HA 0.427 4.544 4.170 -0.087 0.000 0.293 283 I C 0.754 176.891 176.117 0.033 0.000 0.992 283 I CA -0.721 60.598 61.300 0.031 0.000 1.268 283 I CB 1.222 39.244 38.000 0.038 0.000 1.387 283 I HN 0.361 nan 8.210 nan 0.000 0.478 284 V N 8.866 128.811 119.914 0.053 0.000 2.318 284 V HA 0.263 4.330 4.120 -0.087 0.000 0.271 284 V C -1.908 174.228 176.094 0.071 0.000 1.030 284 V CA -1.415 60.912 62.300 0.045 0.000 0.844 284 V CB 1.240 33.086 31.823 0.039 0.000 1.015 284 V HN 0.613 nan 8.190 nan 0.000 0.460 285 P HA 0.357 nan 4.420 nan 0.000 0.276 285 P C -2.804 174.538 177.300 0.072 0.000 1.244 285 P CA -1.999 61.144 63.100 0.072 0.000 0.801 285 P CB 0.511 32.237 31.700 0.043 0.000 1.006 286 P HA 0.202 nan 4.420 nan 0.000 0.268 286 P C -0.604 176.721 177.300 0.042 0.000 1.205 286 P CA 0.727 63.871 63.100 0.074 0.000 0.771 286 P CB 0.225 31.978 31.700 0.088 0.000 0.858 287 D N 1.395 121.813 120.400 0.030 0.000 2.470 287 D HA 0.022 4.609 4.640 -0.087 0.000 0.233 287 D C 0.797 177.103 176.300 0.010 0.000 1.372 287 D CA -0.339 53.672 54.000 0.017 0.000 0.994 287 D CB 0.987 41.796 40.800 0.015 0.000 1.377 287 D HN 0.420 nan 8.370 nan 0.000 0.586 288 E N 2.125 122.329 120.200 0.007 0.000 2.265 288 E HA -0.152 4.146 4.350 -0.087 0.000 0.196 288 E C 0.582 177.179 176.600 -0.006 0.000 0.996 288 E CA 0.831 57.232 56.400 0.001 0.000 0.832 288 E CB 0.191 29.892 29.700 0.002 0.000 0.756 288 E HN 0.341 nan 8.360 nan 0.000 0.491 289 E N 0.638 120.834 120.200 -0.007 0.000 2.358 289 E HA 0.061 4.359 4.350 -0.087 0.000 0.195 289 E C 0.679 177.266 176.600 -0.021 0.000 1.010 289 E CA 0.428 56.820 56.400 -0.013 0.000 0.856 289 E CB 0.170 29.863 29.700 -0.011 0.000 0.795 289 E HN 0.386 nan 8.360 nan 0.000 0.504 290 L N 1.339 122.551 121.223 -0.018 0.000 2.322 290 L HA 0.376 4.664 4.340 -0.087 0.000 0.269 290 L C -2.271 174.578 176.870 -0.035 0.000 1.012 290 L CA -2.270 52.552 54.840 -0.030 0.000 0.815 290 L CB 1.245 43.293 42.059 -0.018 0.000 1.295 290 L HN -0.216 nan 8.230 nan 0.000 0.438 291 P HA 0.373 nan 4.420 nan 0.000 0.276 291 P C -0.011 177.261 177.300 -0.047 0.000 1.244 291 P CA 0.118 63.184 63.100 -0.058 0.000 0.801 291 P CB 0.863 32.510 31.700 -0.088 0.000 1.006 292 G N -0.291 108.485 108.800 -0.039 0.000 2.750 292 G HA2 -0.171 3.737 3.960 -0.087 0.000 0.228 292 G HA3 -0.171 3.737 3.960 -0.087 0.000 0.228 292 G C -0.845 174.030 174.900 -0.041 0.000 1.367 292 G CA -0.609 44.469 45.100 -0.037 0.000 0.871 292 G HN 0.552 nan 8.290 nan 0.000 0.560 293 L N -0.701 120.479 121.223 -0.071 0.000 2.416 293 L HA 0.790 5.077 4.340 -0.087 0.000 0.263 293 L C 1.025 177.828 176.870 -0.112 0.000 1.065 293 L CA -0.948 53.829 54.840 -0.105 0.000 0.798 293 L CB 1.410 43.357 42.059 -0.188 0.000 1.267 293 L HN 0.983 nan 8.230 nan 0.000 0.467 294 V N -2.569 117.270 119.914 -0.124 0.000 2.715 294 V HA 0.397 4.465 4.120 -0.087 0.000 0.310 294 V C 0.544 176.551 176.094 -0.146 0.000 1.054 294 V CA -0.307 61.946 62.300 -0.079 0.000 0.928 294 V CB 1.587 33.420 31.823 0.016 0.000 1.007 294 V HN 0.851 nan 8.190 nan 0.000 0.437 295 S N 0.810 116.477 115.700 -0.055 0.000 2.671 295 S HA 0.075 4.492 4.470 -0.087 0.000 0.220 295 S C 0.697 175.433 174.600 0.226 0.000 0.951 295 S CA 0.476 58.727 58.200 0.086 0.000 0.932 295 S CB -0.996 62.285 63.200 0.135 0.000 0.777 295 S HN 1.256 nan 8.310 nan 0.000 0.508 296 D N 1.681 122.175 120.400 0.156 0.000 3.528 296 D HA -0.260 4.327 4.640 -0.087 0.000 0.163 296 D C 0.693 177.082 176.300 0.148 0.000 1.069 296 D CA 2.299 56.425 54.000 0.211 0.000 1.082 296 D CB -1.419 39.549 40.800 0.280 0.000 0.538 296 D HN 0.648 nan 8.370 nan 0.000 0.579 297 S N -0.053 115.729 115.700 0.135 0.000 2.597 297 S HA 0.334 4.752 4.470 -0.087 0.000 0.224 297 S C 0.622 175.240 174.600 0.031 0.000 0.955 297 S CA -0.392 57.845 58.200 0.061 0.000 0.933 297 S CB 0.076 63.291 63.200 0.025 0.000 0.788 297 S HN 0.313 nan 8.310 nan 0.000 0.488 298 L N 4.332 125.604 121.223 0.081 0.000 2.367 298 L HA 0.344 4.632 4.340 -0.087 0.000 0.275 298 L C 0.601 177.505 176.870 0.056 0.000 1.129 298 L CA -0.230 54.627 54.840 0.028 0.000 0.839 298 L CB 0.037 42.180 42.059 0.140 0.000 1.133 298 L HN 0.385 nan 8.230 nan 0.000 0.453 299 N N 4.112 122.818 118.700 0.010 0.000 2.347 299 N HA 0.270 4.958 4.740 -0.087 0.000 0.253 299 N C -2.154 173.431 175.510 0.125 0.000 1.274 299 N CA -1.833 51.252 53.050 0.059 0.000 0.941 299 N CB -0.143 38.377 38.487 0.055 0.000 1.200 299 N HN 0.169 nan 8.380 nan 0.000 0.514 300 P HA -0.193 nan 4.420 nan 0.000 0.215 300 P C 1.079 178.456 177.300 0.128 0.000 1.163 300 P CA 2.899 66.062 63.100 0.105 0.000 0.894 300 P CB -0.182 31.564 31.700 0.078 0.000 0.791 301 A N -1.179 121.710 122.820 0.116 0.000 1.902 301 A HA -0.250 4.017 4.320 -0.087 0.000 0.217 301 A C 1.992 179.615 177.584 0.066 0.000 1.181 301 A CA 1.927 54.005 52.037 0.069 0.000 0.623 301 A CB -1.838 17.171 19.000 0.015 0.000 0.818 301 A HN 0.243 nan 8.150 nan 0.000 0.443 302 H N -0.495 118.596 119.070 0.035 0.000 2.357 302 H HA 0.133 4.637 4.556 -0.086 0.000 0.301 302 H C 2.434 177.852 175.328 0.150 0.000 1.082 302 H CA 1.467 57.517 56.048 0.004 0.000 1.342 302 H CB -0.181 29.396 29.762 -0.309 0.000 1.389 302 H HN 0.510 nan 8.280 nan 0.000 0.511 303 A N 0.891 123.893 122.820 0.304 0.000 1.933 303 A HA -0.222 4.045 4.320 -0.087 0.000 0.218 303 A C 2.282 180.090 177.584 0.374 0.000 1.175 303 A CA 1.785 54.081 52.037 0.432 0.000 0.628 303 A CB -0.538 18.700 19.000 0.397 0.000 0.814 303 A HN 0.404 nan 8.150 nan 0.000 0.444 304 R N -0.410 120.232 120.500 0.236 0.000 2.081 304 R HA -0.110 4.178 4.340 -0.087 0.000 0.235 304 R C 1.827 178.219 176.300 0.153 0.000 1.131 304 R CA 1.694 57.900 56.100 0.176 0.000 0.960 304 R CB -0.312 30.059 30.300 0.119 0.000 0.856 304 R HN 0.411 nan 8.270 nan 0.000 0.436 305 I N 1.220 121.882 120.570 0.153 0.000 2.163 305 I HA -0.260 3.858 4.170 -0.087 0.000 0.243 305 I C 2.370 178.458 176.117 -0.049 0.000 1.085 305 I CA 1.003 62.368 61.300 0.109 0.000 1.347 305 I CB -1.140 36.965 38.000 0.176 0.000 1.044 305 I HN 0.315 nan 8.210 nan 0.000 0.408 306 L N 0.534 121.736 121.223 -0.034 0.000 2.093 306 L HA -0.164 4.124 4.340 -0.087 0.000 0.208 306 L C 2.277 179.028 176.870 -0.199 0.000 1.085 306 L CA 1.505 56.139 54.840 -0.343 0.000 0.755 306 L CB -0.788 40.961 42.059 -0.516 0.000 0.904 306 L HN 0.136 nan 8.230 nan 0.000 0.435 307 L N -0.879 120.459 121.223 0.192 0.000 2.046 307 L HA -0.178 4.110 4.340 -0.087 0.000 0.208 307 L C 2.344 179.270 176.870 0.093 0.000 1.077 307 L CA 1.875 56.892 54.840 0.295 0.000 0.747 307 L CB -0.458 41.791 42.059 0.317 0.000 0.896 307 L HN 0.312 nan 8.230 nan 0.000 0.432 308 M N -1.414 118.208 119.600 0.037 0.000 2.086 308 M HA -0.245 4.183 4.480 -0.087 0.000 0.261 308 M C 2.204 178.459 176.300 -0.075 0.000 1.067 308 M CA 1.862 57.172 55.300 0.017 0.000 1.116 308 M CB -0.463 32.170 32.600 0.056 0.000 1.348 308 M HN 0.259 nan 8.290 nan 0.000 0.407 309 L N -0.383 120.673 121.223 -0.278 0.000 2.093 309 L HA -0.141 4.147 4.340 -0.087 0.000 0.208 309 L C 2.821 179.413 176.870 -0.465 0.000 1.085 309 L CA 0.955 55.470 54.840 -0.542 0.000 0.755 309 L CB -0.825 40.541 42.059 -1.154 0.000 0.904 309 L HN 0.301 nan 8.230 nan 0.000 0.435 310 A N 0.164 122.772 122.820 -0.353 0.000 1.940 310 A HA -0.175 4.093 4.320 -0.087 0.000 0.219 310 A C 2.171 179.896 177.584 0.234 0.000 1.176 310 A CA 1.423 53.531 52.037 0.117 0.000 0.631 310 A CB -0.710 18.521 19.000 0.385 0.000 0.814 310 A HN 0.393 nan 8.150 nan 0.000 0.446 311 L N 0.249 121.548 121.223 0.126 0.000 2.456 311 L HA -0.089 4.199 4.340 -0.087 0.000 0.224 311 L C 2.507 179.439 176.870 0.104 0.000 1.148 311 L CA 1.354 56.267 54.840 0.121 0.000 0.825 311 L CB -0.476 41.638 42.059 0.091 0.000 0.937 311 L HN 0.651 nan 8.230 nan 0.000 0.450 312 T N -4.300 110.308 114.554 0.090 0.000 3.113 312 T HA 0.032 4.330 4.350 -0.087 0.000 0.256 312 T C 1.830 176.600 174.700 0.117 0.000 1.131 312 T CA 0.125 62.277 62.100 0.086 0.000 1.074 312 T CB 0.112 69.017 68.868 0.061 0.000 0.944 312 T HN 0.220 nan 8.240 nan 0.000 0.516 313 R N -0.149 120.455 120.500 0.174 0.000 2.276 313 R HA 0.329 4.616 4.340 -0.087 0.000 0.195 313 R C 0.629 177.033 176.300 0.173 0.000 0.908 313 R CA 0.611 56.823 56.100 0.186 0.000 1.083 313 R CB 0.616 31.078 30.300 0.271 0.000 1.182 313 R HN 0.448 nan 8.270 nan 0.000 0.608 314 T N -1.741 112.929 114.554 0.195 0.000 2.733 314 T HA 0.208 4.506 4.350 -0.087 0.000 0.312 314 T C -0.671 174.105 174.700 0.125 0.000 1.590 314 T CA -0.430 61.752 62.100 0.137 0.000 1.005 314 T CB 1.617 70.554 68.868 0.116 0.000 1.528 314 T HN -0.068 nan 8.240 nan 0.000 0.496 315 S N 0.898 116.647 115.700 0.082 0.000 2.559 315 S HA 0.236 4.653 4.470 -0.087 0.000 0.226 315 S C 0.040 174.669 174.600 0.047 0.000 1.000 315 S CA -0.312 57.929 58.200 0.069 0.000 0.948 315 S CB 0.041 63.273 63.200 0.054 0.000 0.870 315 S HN 0.782 nan 8.310 nan 0.000 0.497 316 D N 3.530 123.951 120.400 0.036 0.000 2.382 316 D HA 0.082 4.670 4.640 -0.087 0.000 0.259 316 D C -1.014 175.286 176.300 -0.000 0.000 1.224 316 D CA -1.579 52.427 54.000 0.010 0.000 0.894 316 D CB 1.062 41.859 40.800 -0.005 0.000 1.127 316 D HN 0.040 nan 8.370 nan 0.000 0.487 317 P HA -0.208 nan 4.420 nan 0.000 0.215 317 P C 1.021 178.311 177.300 -0.017 0.000 1.153 317 P CA 1.094 64.190 63.100 -0.007 0.000 0.853 317 P CB 0.324 32.019 31.700 -0.008 0.000 0.788 318 K N -0.091 120.298 120.400 -0.018 0.000 2.057 318 K HA -0.060 4.208 4.320 -0.087 0.000 0.207 318 K C 2.156 178.725 176.600 -0.051 0.000 1.049 318 K CA 0.967 57.244 56.287 -0.017 0.000 0.931 318 K CB -1.387 31.107 32.500 -0.011 0.000 0.714 318 K HN -0.014 nan 8.250 nan 0.000 0.440 319 V N 0.882 120.732 119.914 -0.108 0.000 2.307 319 V HA -0.195 3.873 4.120 -0.087 0.000 0.245 319 V C 2.101 177.947 176.094 -0.414 0.000 1.045 319 V CA 1.583 63.722 62.300 -0.268 0.000 1.024 319 V CB -0.404 31.243 31.823 -0.293 0.000 0.651 319 V HN 0.234 nan 8.190 nan 0.000 0.449 320 I N 0.053 120.509 120.570 -0.191 0.000 2.264 320 I HA -0.306 3.811 4.170 -0.087 0.000 0.248 320 I C 2.664 178.896 176.117 0.192 0.000 1.111 320 I CA 1.744 63.081 61.300 0.062 0.000 1.382 320 I CB -0.371 37.725 38.000 0.160 0.000 1.060 320 I HN 0.357 nan 8.210 nan 0.000 0.418 321 Q N 1.066 120.898 119.800 0.053 0.000 2.124 321 Q HA -0.222 4.066 4.340 -0.087 0.000 0.202 321 Q C 1.995 178.062 176.000 0.111 0.000 0.977 321 Q CA 1.614 57.438 55.803 0.036 0.000 0.850 321 Q CB -0.041 28.704 28.738 0.012 0.000 0.901 321 Q HN 0.344 nan 8.270 nan 0.000 0.429 322 E N -0.786 119.487 120.200 0.122 0.000 2.107 322 E HA -0.138 4.159 4.350 -0.087 0.000 0.191 322 E C 1.891 178.699 176.600 0.347 0.000 0.982 322 E CA 0.938 57.463 56.400 0.208 0.000 0.809 322 E CB -0.396 29.361 29.700 0.095 0.000 0.756 322 E HN 0.618 nan 8.360 nan 0.000 0.459 323 Y N -0.507 119.990 120.300 0.329 0.000 2.165 323 Y HA -0.211 4.288 4.550 -0.086 0.000 0.286 323 Y C 2.192 178.303 175.900 0.352 0.000 1.155 323 Y CA 0.515 58.866 58.100 0.418 0.000 1.164 323 Y CB -0.323 38.350 38.460 0.354 0.000 0.978 323 Y HN 0.001 nan 8.280 nan 0.000 0.513 324 F N -1.198 118.938 119.950 0.311 0.000 2.365 324 F HA -0.206 4.269 4.527 -0.087 0.000 0.300 324 F C 2.013 177.879 175.800 0.110 0.000 1.090 324 F CA 1.037 59.130 58.000 0.154 0.000 1.408 324 F CB -0.128 38.863 39.000 -0.015 0.000 1.060 324 F HN 0.216 nan 8.300 nan 0.000 0.534 325 H N -1.564 117.719 119.070 0.356 0.000 2.553 325 H HA 0.115 4.619 4.556 -0.087 0.000 0.265 325 H C 2.008 177.445 175.328 0.182 0.000 0.964 325 H CA 1.510 57.697 56.048 0.232 0.000 1.156 325 H CB -0.155 29.711 29.762 0.173 0.000 1.411 325 H HN 0.276 nan 8.280 nan 0.000 0.558 326 T N -3.446 111.295 114.554 0.311 0.000 2.959 326 T HA 0.129 4.427 4.350 -0.087 0.000 0.254 326 T C 0.504 175.198 174.700 -0.009 0.000 1.003 326 T CA -0.157 62.020 62.100 0.128 0.000 0.950 326 T CB 0.201 69.104 68.868 0.057 0.000 1.090 326 T HN -0.068 nan 8.240 nan 0.000 0.503 327 Y N 0.000 120.402 120.300 0.169 0.000 2.660 327 Y HA 0.000 4.498 4.550 -0.087 0.000 0.201 327 Y CA 0.000 58.200 58.100 0.167 0.000 1.940 327 Y CB 0.000 38.543 38.460 0.138 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758