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 3fmc_1_D DATA FIRST_RESID 3 DATA SEQUENCE VDKHEVRVGE LAAGQPLSLP VYRFKGKGAG PSVYIQANVH GAEVQGNAVI DATA SEQUENCE YQLXKLLEHY ELLGDISLVP LANPLGINQK SGEFTLGRFD PITGVNWNRE DATA SEQUENCE YLDHGFNIEV WYQEHSHLDD DTLITAFRAT LVEECARRLN NPWGVTTGHR DATA SEQUENCE LAVTLQSXAH RADIVLDLHT GPKSCKHLYC PEYERSAAQY FSIPYTLLIP DATA SEQUENCE NSFGGAXDEA AFVPWWTLAE VASSHGRELG VRVSALTLEL GSQERIDLDD DATA SEQUENCE ALEDAEGILA YLSHRGVIAE TVLPKPXKRY GCFLKNYRKF HAPKAGXVEY DATA SEQUENCE LGKVGVPXKA TDPLVNLLRL DLYGTGEELT VLRLPEDGVP ILHFASASVH DATA SEQUENCE QGTELYKVXT KVFEL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.944 176.094 -0.250 0.000 1.182 3 V CA 0.000 61.922 62.300 -0.631 0.000 1.235 3 V CB 0.000 31.442 31.823 -0.636 0.000 1.184 4 D N 2.750 123.042 120.400 -0.181 0.000 2.181 4 D HA 0.800 5.440 4.640 0.000 0.000 0.248 4 D C -0.431 175.857 176.300 -0.019 0.000 1.020 4 D CA -0.601 53.362 54.000 -0.061 0.000 0.891 4 D CB 2.566 43.347 40.800 -0.033 0.000 1.187 4 D HN 0.740 nan 8.370 nan 0.000 0.443 5 K N 0.702 121.089 120.400 -0.022 0.000 2.378 5 K HA 0.486 4.806 4.320 0.000 0.000 0.252 5 K C -1.240 175.335 176.600 -0.042 0.000 0.931 5 K CA -0.696 55.508 56.287 -0.139 0.000 0.794 5 K CB 1.512 33.874 32.500 -0.230 0.000 1.181 5 K HN 0.883 nan 8.250 nan 0.000 0.425 6 H N 0.874 119.823 119.070 -0.202 0.000 2.985 6 H HA 0.440 4.996 4.556 0.000 0.000 0.360 6 H C -1.337 173.901 175.328 -0.149 0.000 1.221 6 H CA -0.869 55.099 56.048 -0.134 0.000 1.121 6 H CB 1.490 31.205 29.762 -0.079 0.000 1.854 6 H HN 0.563 nan 8.280 nan 0.000 0.551 7 E N 0.946 121.069 120.200 -0.128 0.000 2.195 7 E HA 0.484 4.834 4.350 0.000 0.000 0.271 7 E C -0.944 175.612 176.600 -0.073 0.000 0.923 7 E CA -1.214 55.083 56.400 -0.171 0.000 0.790 7 E CB 3.081 32.722 29.700 -0.097 0.000 1.155 7 E HN 0.257 nan 8.360 nan 0.000 0.402 8 V N 3.045 122.897 119.914 -0.103 0.000 2.444 8 V HA 0.288 4.408 4.120 0.000 0.000 0.294 8 V C -0.159 175.919 176.094 -0.028 0.000 1.022 8 V CA -0.808 61.481 62.300 -0.019 0.000 0.850 8 V CB 1.587 33.404 31.823 -0.009 0.000 0.992 8 V HN 0.547 nan 8.190 nan 0.000 0.426 9 R N 3.484 123.979 120.500 -0.008 0.000 2.442 9 R HA 0.356 4.697 4.340 0.000 0.000 0.291 9 R C 0.522 176.810 176.300 -0.020 0.000 1.069 9 R CA 0.374 56.464 56.100 -0.017 0.000 1.022 9 R CB 1.068 31.364 30.300 -0.007 0.000 0.976 9 R HN 0.651 nan 8.270 nan 0.000 0.443 10 V N 0.870 120.763 119.914 -0.034 0.000 3.451 10 V HA 0.628 4.748 4.120 0.000 0.000 0.288 10 V C 0.576 176.649 176.094 -0.036 0.000 1.502 10 V CA 0.524 62.800 62.300 -0.040 0.000 1.026 10 V CB 0.071 31.855 31.823 -0.065 0.000 0.840 10 V HN 0.795 nan 8.190 nan 0.000 0.437 11 G N -0.247 108.536 108.800 -0.029 0.000 2.325 11 G HA2 0.531 4.491 3.960 0.000 0.000 0.295 11 G HA3 0.531 4.491 3.960 0.000 0.000 0.295 11 G C -1.938 172.955 174.900 -0.013 0.000 1.274 11 G CA 0.024 45.114 45.100 -0.016 0.000 0.857 11 G HN 0.345 nan 8.290 nan 0.000 0.499 12 E N -0.778 119.421 120.200 -0.003 0.000 2.381 12 E HA 0.462 4.812 4.350 0.000 0.000 0.286 12 E C -1.160 175.445 176.600 0.008 0.000 0.960 12 E CA -0.638 55.761 56.400 -0.000 0.000 0.793 12 E CB 1.883 31.586 29.700 0.005 0.000 1.225 12 E HN 0.495 nan 8.360 nan 0.000 0.420 13 L N 2.712 123.939 121.223 0.005 0.000 2.399 13 L HA 0.463 4.803 4.340 0.000 0.000 0.265 13 L C 1.611 178.490 176.870 0.015 0.000 1.089 13 L CA -0.066 54.782 54.840 0.013 0.000 0.802 13 L CB 1.140 43.204 42.059 0.008 0.000 1.180 13 L HN 0.874 nan 8.230 nan 0.000 0.454 14 A N 1.982 124.815 122.820 0.022 0.000 1.903 14 A HA -0.256 4.064 4.320 0.000 0.000 0.219 14 A C 2.117 179.710 177.584 0.015 0.000 1.191 14 A CA 2.292 54.342 52.037 0.021 0.000 0.638 14 A CB -0.847 18.168 19.000 0.026 0.000 0.823 14 A HN 0.886 nan 8.150 nan 0.000 0.451 15 A N -2.587 120.241 122.820 0.013 0.000 2.209 15 A HA 0.387 4.707 4.320 0.000 0.000 0.212 15 A C 1.843 179.430 177.584 0.006 0.000 1.158 15 A CA 1.417 53.460 52.037 0.009 0.000 0.742 15 A CB -0.752 18.253 19.000 0.008 0.000 0.790 15 A HN 1.984 nan 8.150 nan 0.000 0.472 16 G N -2.021 106.782 108.800 0.005 0.000 2.255 16 G HA2 -0.162 3.798 3.960 0.000 0.000 0.196 16 G HA3 -0.162 3.798 3.960 0.000 0.000 0.196 16 G C 0.002 174.902 174.900 -0.001 0.000 0.998 16 G CA -0.041 45.060 45.100 0.003 0.000 0.656 16 G HN 0.486 nan 8.290 nan 0.000 0.490 17 Q N 2.241 122.039 119.800 -0.002 0.000 2.311 17 Q HA 0.447 4.787 4.340 0.000 0.000 0.272 17 Q C -1.936 174.057 176.000 -0.011 0.000 1.012 17 Q CA -0.977 54.821 55.803 -0.007 0.000 0.891 17 Q CB 1.162 29.895 28.738 -0.009 0.000 1.201 17 Q HN 0.363 nan 8.270 nan 0.000 0.391 18 P HA 0.069 nan 4.420 nan 0.000 0.274 18 P C -0.932 176.351 177.300 -0.028 0.000 1.231 18 P CA -0.160 62.929 63.100 -0.018 0.000 0.790 18 P CB 0.835 32.524 31.700 -0.018 0.000 0.951 19 L N 2.097 123.299 121.223 -0.034 0.000 2.280 19 L HA 0.392 4.732 4.340 0.000 0.000 0.287 19 L C 0.717 177.554 176.870 -0.055 0.000 1.023 19 L CA -0.126 54.682 54.840 -0.052 0.000 0.819 19 L CB 1.263 43.284 42.059 -0.064 0.000 1.212 19 L HN 0.520 nan 8.230 nan 0.000 0.420 20 S N 3.832 119.494 115.700 -0.062 0.000 2.627 20 S HA 0.803 5.273 4.470 0.000 0.000 0.283 20 S C -0.938 173.613 174.600 -0.082 0.000 1.127 20 S CA -0.978 57.183 58.200 -0.066 0.000 0.863 20 S CB 1.981 65.146 63.200 -0.058 0.000 1.121 20 S HN 0.393 nan 8.310 nan 0.000 0.479 21 L N 1.324 122.491 121.223 -0.094 0.000 2.346 21 L HA 0.639 4.979 4.340 0.000 0.000 0.274 21 L C -2.644 174.125 176.870 -0.169 0.000 1.007 21 L CA -2.491 52.284 54.840 -0.109 0.000 0.818 21 L CB 2.444 44.450 42.059 -0.088 0.000 1.284 21 L HN 0.497 nan 8.230 nan 0.000 0.424 22 P HA 0.204 nan 4.420 nan 0.000 0.293 22 P C -0.892 176.154 177.300 -0.424 0.000 1.313 22 P CA -0.338 62.561 63.100 -0.334 0.000 0.787 22 P CB 1.586 33.148 31.700 -0.230 0.000 0.910 23 V N 5.878 125.432 119.914 -0.599 0.000 2.334 23 V HA 0.271 4.391 4.120 0.000 0.000 0.281 23 V C -0.384 175.439 176.094 -0.453 0.000 1.016 23 V CA -0.556 61.466 62.300 -0.463 0.000 0.832 23 V CB 0.231 31.712 31.823 -0.571 0.000 0.999 23 V HN 0.374 nan 8.190 nan 0.000 0.439 24 Y N 4.099 124.374 120.300 -0.041 0.000 2.320 24 Y HA 0.679 5.229 4.550 0.000 0.000 0.334 24 Y C 0.537 176.459 175.900 0.036 0.000 1.055 24 Y CA -0.445 57.644 58.100 -0.018 0.000 1.143 24 Y CB 1.126 39.592 38.460 0.009 0.000 1.193 24 Y HN 0.406 nan 8.280 nan 0.000 0.477 25 R N 3.297 123.858 120.500 0.101 0.000 2.599 25 R HA 0.488 4.828 4.340 0.000 0.000 0.295 25 R C -2.103 174.171 176.300 -0.045 0.000 0.963 25 R CA -1.259 54.910 56.100 0.115 0.000 0.883 25 R CB 1.014 31.380 30.300 0.110 0.000 1.171 25 R HN 0.608 nan 8.270 nan 0.000 0.450 26 F N 0.888 120.889 119.950 0.084 0.000 2.477 26 F HA 0.291 4.818 4.527 0.000 0.000 0.335 26 F C 0.624 176.452 175.800 0.047 0.000 1.130 26 F CA -0.527 57.506 58.000 0.056 0.000 0.948 26 F CB 1.791 40.818 39.000 0.045 0.000 1.154 26 F HN 0.059 nan 8.300 nan 0.000 0.439 27 K N 2.154 122.660 120.400 0.176 0.000 2.234 27 K HA 0.688 5.008 4.320 0.000 0.000 0.282 27 K C 0.279 176.944 176.600 0.108 0.000 1.039 27 K CA -0.316 56.039 56.287 0.114 0.000 0.928 27 K CB 0.941 33.478 32.500 0.063 0.000 1.039 27 K HN 0.882 nan 8.250 nan 0.000 0.470 28 G N 1.227 110.077 108.800 0.082 0.000 2.476 28 G HA2 0.512 4.472 3.960 0.000 0.000 0.286 28 G HA3 0.512 4.472 3.960 0.000 0.000 0.286 28 G C -0.463 174.459 174.900 0.038 0.000 1.177 28 G CA -0.389 44.743 45.100 0.054 0.000 0.870 28 G HN 0.899 nan 8.290 nan 0.000 0.528 29 K N 0.198 120.614 120.400 0.026 0.000 2.675 29 K HA 0.775 5.095 4.320 0.000 0.000 0.224 29 K C 0.245 176.850 176.600 0.007 0.000 1.003 29 K CA 0.157 56.454 56.287 0.018 0.000 1.034 29 K CB 0.907 33.418 32.500 0.020 0.000 1.218 29 K HN 2.442 nan 8.250 nan 0.000 0.507 30 G N -0.371 108.431 108.800 0.004 0.000 2.278 30 G HA2 0.543 4.503 3.960 0.000 0.000 0.265 30 G HA3 0.543 4.503 3.960 0.000 0.000 0.265 30 G C -1.193 173.702 174.900 -0.009 0.000 1.329 30 G CA 0.243 45.340 45.100 -0.005 0.000 1.017 30 G HN 1.676 nan 8.290 nan 0.000 0.472 31 A N -0.121 122.688 122.820 -0.019 0.000 2.328 31 A HA 0.911 5.231 4.320 0.000 0.000 0.318 31 A C 0.354 177.912 177.584 -0.043 0.000 1.347 31 A CA 0.728 52.750 52.037 -0.025 0.000 0.842 31 A CB 0.649 19.635 19.000 -0.024 0.000 1.148 31 A HN 2.312 nan 8.150 nan 0.000 0.499 32 G N 1.975 110.748 108.800 -0.046 0.000 2.690 32 G HA2 0.707 4.667 3.960 0.000 0.000 0.293 32 G HA3 0.707 4.667 3.960 0.000 0.000 0.293 32 G C -3.382 171.481 174.900 -0.061 0.000 1.399 32 G CA -1.462 43.595 45.100 -0.071 0.000 0.890 32 G HN 0.387 nan 8.290 nan 0.000 0.485 33 P HA 0.233 nan 4.420 nan 0.000 0.269 33 P C 0.304 177.586 177.300 -0.029 0.000 1.215 33 P CA -0.239 62.824 63.100 -0.062 0.000 0.780 33 P CB 0.953 32.600 31.700 -0.089 0.000 0.898 34 S N 0.643 116.344 115.700 0.002 0.000 2.610 34 S HA 0.585 5.055 4.470 0.000 0.000 0.273 34 S C -0.258 174.383 174.600 0.068 0.000 1.274 34 S CA -0.579 57.646 58.200 0.041 0.000 1.023 34 S CB 0.579 63.815 63.200 0.061 0.000 0.962 34 S HN 0.196 nan 8.310 nan 0.000 0.523 35 V N 2.195 122.169 119.914 0.101 0.000 2.789 35 V HA 0.521 4.641 4.120 0.000 0.000 0.311 35 V C -1.454 174.760 176.094 0.199 0.000 1.073 35 V CA -0.847 61.534 62.300 0.135 0.000 0.921 35 V CB 1.570 33.449 31.823 0.092 0.000 1.009 35 V HN 0.952 nan 8.190 nan 0.000 0.426 36 Y N 4.601 124.955 120.300 0.091 0.000 2.338 36 Y HA 0.783 5.333 4.550 0.000 0.000 0.333 36 Y C -0.883 175.071 175.900 0.089 0.000 0.968 36 Y CA -0.751 57.404 58.100 0.092 0.000 1.123 36 Y CB 1.507 40.017 38.460 0.084 0.000 1.165 36 Y HN 0.575 nan 8.280 nan 0.000 0.452 37 I N 6.963 127.245 120.570 -0.481 0.000 2.466 37 I HA 0.391 4.561 4.170 0.000 0.000 0.289 37 I C -1.169 174.646 176.117 -0.504 0.000 1.026 37 I CA -0.779 60.339 61.300 -0.304 0.000 1.078 37 I CB 2.079 40.016 38.000 -0.105 0.000 1.249 37 I HN 0.649 nan 8.210 nan 0.000 0.429 38 Q N 5.445 125.076 119.800 -0.281 0.000 2.451 38 Q HA 0.951 5.291 4.340 0.000 0.000 0.281 38 Q C -1.669 174.274 176.000 -0.096 0.000 1.099 38 Q CA -1.072 54.621 55.803 -0.183 0.000 0.806 38 Q CB 3.128 31.837 28.738 -0.047 0.000 1.419 38 Q HN 0.678 nan 8.270 nan 0.000 0.427 39 A N 0.978 123.741 122.820 -0.094 0.000 2.556 39 A HA 0.589 4.909 4.320 0.000 0.000 0.294 39 A C -0.312 177.190 177.584 -0.137 0.000 1.091 39 A CA -0.232 51.735 52.037 -0.117 0.000 0.704 39 A CB 1.386 20.344 19.000 -0.070 0.000 1.300 39 A HN 1.093 nan 8.150 nan 0.000 0.406 40 N N 0.199 118.791 118.700 -0.181 0.000 2.815 40 N HA -0.180 4.560 4.740 0.000 0.000 0.249 40 N C 0.684 176.097 175.510 -0.161 0.000 1.114 40 N CA 0.431 53.396 53.050 -0.142 0.000 0.717 40 N CB -0.843 37.586 38.487 -0.098 0.000 1.074 40 N HN 0.470 nan 8.380 nan 0.000 0.555 41 V N -0.329 119.448 119.914 -0.228 0.000 2.392 41 V HA -0.177 3.943 4.120 0.000 0.000 0.249 41 V C 0.823 176.836 176.094 -0.135 0.000 1.059 41 V CA 1.844 64.020 62.300 -0.206 0.000 1.051 41 V CB -0.444 31.277 31.823 -0.170 0.000 0.658 41 V HN 0.400 nan 8.190 nan 0.000 0.455 42 H N -0.548 118.522 119.070 0.001 0.000 2.652 42 H HA 0.351 4.908 4.556 0.000 0.000 0.298 42 H C 1.351 176.670 175.328 -0.015 0.000 1.076 42 H CA 0.057 56.164 56.048 0.098 0.000 1.360 42 H CB 1.339 31.198 29.762 0.162 0.000 1.421 42 H HN 0.213 nan 8.280 nan 0.000 0.464 43 G N 2.784 111.645 108.800 0.101 0.000 2.469 43 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 43 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 43 G C 1.677 176.528 174.900 -0.082 0.000 1.150 43 G CA 0.832 45.911 45.100 -0.035 0.000 0.763 43 G HN 0.671 nan 8.290 nan 0.000 0.561 44 A N 0.163 122.917 122.820 -0.110 0.000 2.167 44 A HA 0.189 4.509 4.320 0.000 0.000 0.214 44 A C 1.394 178.937 177.584 -0.069 0.000 1.151 44 A CA 0.482 52.420 52.037 -0.165 0.000 0.735 44 A CB -0.034 18.794 19.000 -0.287 0.000 0.802 44 A HN 0.456 nan 8.150 nan 0.000 0.467 45 E N 0.717 120.910 120.200 -0.011 0.000 2.232 45 E HA 0.167 4.517 4.350 0.000 0.000 0.296 45 E C 0.979 177.568 176.600 -0.018 0.000 1.372 45 E CA -0.052 56.357 56.400 0.015 0.000 1.527 45 E CB 0.315 30.064 29.700 0.082 0.000 1.424 45 E HN 0.463 nan 8.360 nan 0.000 0.485 46 V N -1.007 118.888 119.914 -0.031 0.000 3.306 46 V HA -0.173 3.947 4.120 0.000 0.000 0.264 46 V C 2.092 178.170 176.094 -0.026 0.000 1.149 46 V CA 0.874 63.151 62.300 -0.039 0.000 1.143 46 V CB -0.001 31.793 31.823 -0.050 0.000 0.767 46 V HN 0.281 nan 8.190 nan 0.000 0.476 47 Q N 2.394 122.187 119.800 -0.012 0.000 2.170 47 Q HA -0.004 4.336 4.340 0.000 0.000 0.203 47 Q C 2.121 178.124 176.000 0.005 0.000 0.976 47 Q CA 2.233 58.036 55.803 0.000 0.000 0.858 47 Q CB -1.104 27.640 28.738 0.009 0.000 0.907 47 Q HN 0.617 nan 8.270 nan 0.000 0.433 48 G N 0.520 109.316 108.800 -0.007 0.000 2.475 48 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 48 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 48 G C 1.327 176.226 174.900 -0.002 0.000 1.125 48 G CA 0.948 46.041 45.100 -0.010 0.000 0.755 48 G HN 0.392 nan 8.290 nan 0.000 0.565 49 N N 1.276 119.971 118.700 -0.008 0.000 2.142 49 N HA -0.090 4.650 4.740 0.000 0.000 0.186 49 N C 2.565 178.100 175.510 0.042 0.000 1.023 49 N CA 1.293 54.345 53.050 0.003 0.000 0.852 49 N CB -0.474 37.999 38.487 -0.023 0.000 0.998 49 N HN 0.329 nan 8.380 nan 0.000 0.424 50 A N 1.072 123.917 122.820 0.042 0.000 1.933 50 A HA -0.061 4.259 4.320 0.000 0.000 0.218 50 A C 2.554 180.219 177.584 0.135 0.000 1.175 50 A CA 1.123 53.222 52.037 0.104 0.000 0.628 50 A CB -0.683 18.358 19.000 0.068 0.000 0.814 50 A HN 0.102 nan 8.150 nan 0.000 0.444 51 V N 0.167 120.126 119.914 0.074 0.000 2.295 51 V HA -0.271 3.849 4.120 0.000 0.000 0.246 51 V C 2.408 178.532 176.094 0.050 0.000 1.049 51 V CA 2.038 64.371 62.300 0.056 0.000 1.024 51 V CB -0.671 31.176 31.823 0.040 0.000 0.648 51 V HN 0.576 nan 8.190 nan 0.000 0.447 52 I N -0.959 119.642 120.570 0.051 0.000 2.226 52 I HA -0.282 3.888 4.170 0.000 0.000 0.245 52 I C 2.462 178.613 176.117 0.057 0.000 1.100 52 I CA 2.009 63.334 61.300 0.041 0.000 1.374 52 I CB -0.446 37.574 38.000 0.032 0.000 1.057 52 I HN 0.409 nan 8.210 nan 0.000 0.413 53 Y N 1.998 122.268 120.300 -0.049 0.000 2.097 53 Y HA -0.329 4.221 4.550 0.000 0.000 0.282 53 Y C 2.669 178.548 175.900 -0.035 0.000 1.152 53 Y CA 1.685 59.749 58.100 -0.060 0.000 1.136 53 Y CB -0.446 37.984 38.460 -0.051 0.000 0.975 53 Y HN 0.173 nan 8.280 nan 0.000 0.498 54 Q N 0.706 120.409 119.800 -0.161 0.000 2.050 54 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 54 Q C 1.351 177.261 176.000 -0.151 0.000 0.980 54 Q CA 1.079 56.745 55.803 -0.228 0.000 0.840 54 Q CB -0.783 27.908 28.738 -0.078 0.000 0.898 54 Q HN 0.470 nan 8.270 nan 0.000 0.424 58 L N 1.869 123.034 121.223 -0.097 0.000 2.093 58 L HA -0.032 4.308 4.340 0.000 0.000 0.208 58 L C 2.194 178.999 176.870 -0.108 0.000 1.085 58 L CA 1.263 56.050 54.840 -0.089 0.000 0.755 58 L CB -0.306 41.757 42.059 0.008 0.000 0.904 58 L HN 0.155 nan 8.230 nan 0.000 0.435 59 L N -0.096 121.052 121.223 -0.125 0.000 2.265 59 L HA -0.201 4.139 4.340 0.000 0.000 0.215 59 L C 2.516 179.272 176.870 -0.189 0.000 1.117 59 L CA 0.844 55.544 54.840 -0.235 0.000 0.782 59 L CB -0.427 41.146 42.059 -0.810 0.000 0.914 59 L HN 0.363 nan 8.230 nan 0.000 0.441 60 E N 0.336 120.482 120.200 -0.090 0.000 2.130 60 E HA -0.254 4.096 4.350 0.000 0.000 0.196 60 E C 0.827 177.192 176.600 -0.392 0.000 0.998 60 E CA 1.540 57.859 56.400 -0.134 0.000 0.806 60 E CB 0.064 29.642 29.700 -0.203 0.000 0.738 60 E HN 0.613 nan 8.360 nan 0.000 0.459 61 H N -1.525 117.448 119.070 -0.161 0.000 2.469 61 H HA 0.235 4.791 4.556 0.000 0.000 0.286 61 H C -1.180 173.964 175.328 -0.307 0.000 1.106 61 H CA -0.371 55.548 56.048 -0.215 0.000 1.055 61 H CB 0.118 29.730 29.762 -0.251 0.000 1.618 61 H HN 0.050 nan 8.280 nan 0.000 0.559 62 Y N 0.425 120.725 120.300 -0.001 0.000 2.528 62 Y HA 0.225 4.775 4.550 0.000 0.000 0.335 62 Y C 0.411 176.292 175.900 -0.031 0.000 1.093 62 Y CA -1.657 56.427 58.100 -0.027 0.000 1.134 62 Y CB 1.220 39.638 38.460 -0.070 0.000 1.253 62 Y HN 0.136 nan 8.280 nan 0.000 0.478 63 E N 2.131 122.435 120.200 0.173 0.000 2.044 63 E HA 0.334 4.684 4.350 0.000 0.000 0.282 63 E C -1.607 175.017 176.600 0.041 0.000 1.031 63 E CA -0.568 55.879 56.400 0.078 0.000 0.824 63 E CB 0.327 30.058 29.700 0.052 0.000 1.076 63 E HN 0.446 nan 8.360 nan 0.000 0.395 64 L N 5.732 126.978 121.223 0.038 0.000 2.281 64 L HA 0.141 4.481 4.340 0.000 0.000 0.285 64 L C 0.802 177.676 176.870 0.006 0.000 1.074 64 L CA 0.341 55.189 54.840 0.013 0.000 0.817 64 L CB 1.100 43.182 42.059 0.040 0.000 1.168 64 L HN 0.755 nan 8.230 nan 0.000 0.434 65 L N 2.326 123.536 121.223 -0.022 0.000 2.463 65 L HA 0.339 4.679 4.340 0.000 0.000 0.219 65 L C 1.023 177.882 176.870 -0.019 0.000 1.088 65 L CA 0.148 54.973 54.840 -0.025 0.000 0.849 65 L CB -0.035 41.993 42.059 -0.051 0.000 1.012 65 L HN 0.726 nan 8.230 nan 0.000 0.468 66 G N -1.162 107.627 108.800 -0.018 0.000 2.574 66 G HA2 0.394 4.354 3.960 0.000 0.000 0.299 66 G HA3 0.394 4.354 3.960 0.000 0.000 0.299 66 G C -1.457 173.461 174.900 0.030 0.000 1.298 66 G CA -0.495 44.604 45.100 -0.002 0.000 0.952 66 G HN -0.215 nan 8.290 nan 0.000 0.477 67 D N -0.123 120.310 120.400 0.054 0.000 2.399 67 D HA 0.327 4.967 4.640 0.000 0.000 0.241 67 D C 0.168 176.533 176.300 0.107 0.000 1.133 67 D CA 0.701 54.757 54.000 0.093 0.000 0.890 67 D CB 1.612 42.471 40.800 0.099 0.000 1.201 67 D HN 0.163 nan 8.370 nan 0.000 0.432 68 I N 0.857 121.521 120.570 0.156 0.000 2.499 68 I HA 0.157 4.327 4.170 0.000 0.000 0.288 68 I C -0.373 175.878 176.117 0.223 0.000 1.048 68 I CA -0.555 60.837 61.300 0.154 0.000 1.062 68 I CB 1.876 39.928 38.000 0.087 0.000 1.238 68 I HN 0.015 nan 8.210 nan 0.000 0.426 69 S N 6.544 122.353 115.700 0.181 0.000 2.482 69 S HA 0.781 5.251 4.470 0.000 0.000 0.303 69 S C -0.701 173.914 174.600 0.025 0.000 1.091 69 S CA -0.552 57.751 58.200 0.171 0.000 1.057 69 S CB 1.606 64.949 63.200 0.239 0.000 1.031 69 S HN 0.282 nan 8.310 nan 0.000 0.485 70 L N 2.511 123.773 121.223 0.065 0.000 2.386 70 L HA 0.663 5.003 4.340 0.000 0.000 0.271 70 L C -0.790 176.086 176.870 0.009 0.000 0.993 70 L CA -0.635 54.199 54.840 -0.010 0.000 0.819 70 L CB 1.848 43.970 42.059 0.105 0.000 1.294 70 L HN 0.380 nan 8.230 nan 0.000 0.414 71 V N 3.439 123.286 119.914 -0.111 0.000 2.320 71 V HA 0.384 4.504 4.120 0.000 0.000 0.268 71 V C -2.179 173.898 176.094 -0.028 0.000 1.021 71 V CA -1.099 61.166 62.300 -0.058 0.000 0.813 71 V CB 0.944 32.722 31.823 -0.075 0.000 1.054 71 V HN 0.579 nan 8.190 nan 0.000 0.444 72 P HA 0.394 nan 4.420 nan 0.000 0.277 72 P C 0.417 177.714 177.300 -0.005 0.000 1.271 72 P CA -0.268 62.844 63.100 0.020 0.000 0.795 72 P CB 1.213 32.952 31.700 0.065 0.000 1.101 73 L N -2.087 119.116 121.223 -0.033 0.000 3.660 73 L HA -0.265 4.075 4.340 0.000 0.000 0.440 73 L C 1.287 178.111 176.870 -0.077 0.000 1.262 73 L CA 0.467 55.273 54.840 -0.056 0.000 0.837 73 L CB -2.168 39.869 42.059 -0.037 0.000 1.689 73 L HN 0.454 nan 8.230 nan 0.000 0.890 74 A N -0.415 122.353 122.820 -0.086 0.000 2.235 74 A HA 0.039 4.359 4.320 0.000 0.000 0.208 74 A C 1.093 178.593 177.584 -0.140 0.000 1.172 74 A CA 1.371 53.358 52.037 -0.084 0.000 0.786 74 A CB -0.167 18.805 19.000 -0.047 0.000 0.804 74 A HN 0.612 nan 8.150 nan 0.000 0.479 75 N N -0.827 117.758 118.700 -0.191 0.000 2.722 75 N HA 0.195 4.935 4.740 0.000 0.000 0.242 75 N C -2.372 172.968 175.510 -0.283 0.000 1.398 75 N CA -1.683 51.180 53.050 -0.312 0.000 0.755 75 N CB 1.160 39.371 38.487 -0.460 0.000 1.268 75 N HN -0.095 nan 8.380 nan 0.000 0.522 76 P HA -0.157 nan 4.420 nan 0.000 0.216 76 P C 1.591 178.792 177.300 -0.165 0.000 1.150 76 P CA 0.464 63.470 63.100 -0.156 0.000 0.837 76 P CB 0.624 32.254 31.700 -0.117 0.000 0.786 77 L N 0.433 121.523 121.223 -0.221 0.000 2.046 77 L HA -0.020 4.320 4.340 0.000 0.000 0.208 77 L C 2.479 179.263 176.870 -0.143 0.000 1.077 77 L CA 2.466 57.203 54.840 -0.172 0.000 0.747 77 L CB -1.684 40.254 42.059 -0.203 0.000 0.896 77 L HN -0.023 nan 8.230 nan 0.000 0.432 78 G N -0.862 107.763 108.800 -0.291 0.000 2.408 78 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 78 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 78 G C 1.640 176.490 174.900 -0.084 0.000 1.156 78 G CA 0.783 45.818 45.100 -0.109 0.000 0.793 78 G HN 0.451 nan 8.290 nan 0.000 0.535 79 I N 1.161 121.650 120.570 -0.135 0.000 2.286 79 I HA -0.136 4.034 4.170 0.000 0.000 0.248 79 I C 1.827 177.891 176.117 -0.088 0.000 1.115 79 I CA 0.788 62.023 61.300 -0.108 0.000 1.392 79 I CB -0.048 37.886 38.000 -0.110 0.000 1.065 79 I HN 0.059 nan 8.210 nan 0.000 0.418 80 N N 0.491 119.146 118.700 -0.075 0.000 2.398 80 N HA -0.036 4.704 4.740 0.000 0.000 0.188 80 N C 0.548 176.036 175.510 -0.036 0.000 1.122 80 N CA 0.207 53.225 53.050 -0.054 0.000 0.866 80 N CB -0.015 38.445 38.487 -0.046 0.000 0.970 80 N HN 0.299 nan 8.380 nan 0.000 0.462 81 Q N 1.650 121.430 119.800 -0.033 0.000 2.337 81 Q HA 0.148 4.489 4.340 0.000 0.000 0.255 81 Q C -0.855 175.125 176.000 -0.035 0.000 0.997 81 Q CA -0.062 55.737 55.803 -0.008 0.000 0.925 81 Q CB 0.427 29.184 28.738 0.031 0.000 1.212 81 Q HN -0.213 nan 8.270 nan 0.000 0.436 82 K N 2.110 122.503 120.400 -0.011 0.000 2.156 82 K HA 0.514 4.834 4.320 0.000 0.000 0.254 82 K C -1.056 175.572 176.600 0.047 0.000 0.950 82 K CA -0.504 55.783 56.287 -0.001 0.000 0.849 82 K CB 2.033 34.536 32.500 0.004 0.000 1.100 82 K HN 0.505 nan 8.250 nan 0.000 0.434 83 S N 1.032 116.788 115.700 0.094 0.000 2.775 83 S HA 0.543 5.013 4.470 0.000 0.000 0.277 83 S C 0.088 174.777 174.600 0.149 0.000 1.156 83 S CA 0.417 58.694 58.200 0.129 0.000 1.081 83 S CB 0.115 63.415 63.200 0.167 0.000 1.054 83 S HN 0.927 nan 8.310 nan 0.000 0.482 84 G N 4.552 113.410 108.800 0.097 0.000 2.552 84 G HA2 -0.229 3.731 3.960 0.000 0.000 0.265 84 G HA3 -0.229 3.731 3.960 0.000 0.000 0.265 84 G C -0.249 174.708 174.900 0.095 0.000 1.234 84 G CA 0.336 45.487 45.100 0.086 0.000 0.944 84 G HN 0.739 nan 8.290 nan 0.000 0.568 85 E N -0.068 120.192 120.200 0.100 0.000 2.338 85 E HA 0.509 4.859 4.350 0.000 0.000 0.231 85 E C -0.414 176.280 176.600 0.156 0.000 1.231 85 E CA -0.061 56.394 56.400 0.090 0.000 1.490 85 E CB 0.236 29.973 29.700 0.062 0.000 1.360 85 E HN 0.437 nan 8.360 nan 0.000 0.435 86 F N -0.083 119.856 119.950 -0.018 0.000 2.588 86 F HA 0.263 4.790 4.527 0.000 0.000 0.314 86 F C -0.661 175.124 175.800 -0.024 0.000 1.134 86 F CA -0.818 57.166 58.000 -0.027 0.000 0.961 86 F CB 1.690 40.670 39.000 -0.032 0.000 1.239 86 F HN -0.280 nan 8.300 nan 0.000 0.448 87 T N 6.763 120.887 114.554 -0.718 0.000 2.779 87 T HA 0.232 4.582 4.350 0.000 0.000 0.296 87 T C -0.225 173.956 174.700 -0.866 0.000 0.938 87 T CA -0.071 61.673 62.100 -0.593 0.000 1.119 87 T CB 0.520 69.127 68.868 -0.435 0.000 0.891 87 T HN 0.499 nan 8.240 nan 0.000 0.526 88 L N 4.641 125.655 121.223 -0.348 0.000 2.466 88 L HA 0.492 4.832 4.340 0.000 0.000 0.248 88 L C 1.087 177.834 176.870 -0.206 0.000 1.240 88 L CA 0.246 54.967 54.840 -0.199 0.000 1.180 88 L CB -0.373 41.681 42.059 -0.007 0.000 1.413 88 L HN 0.821 nan 8.230 nan 0.000 0.406 89 G N 1.336 109.998 108.800 -0.231 0.000 3.324 89 G HA2 0.028 3.988 3.960 0.000 0.000 0.251 89 G HA3 0.028 3.988 3.960 0.000 0.000 0.251 89 G C 1.309 176.322 174.900 0.187 0.000 1.072 89 G CA -0.225 44.870 45.100 -0.008 0.000 0.787 89 G HN 0.517 nan 8.290 nan 0.000 0.537 90 R N -0.286 120.154 120.500 -0.101 0.000 2.140 90 R HA 0.254 4.594 4.340 0.000 0.000 0.213 90 R C 0.088 176.388 176.300 -0.000 0.000 1.059 90 R CA 0.560 56.663 56.100 0.005 0.000 1.000 90 R CB 0.049 30.241 30.300 -0.180 0.000 0.910 90 R HN 0.309 nan 8.270 nan 0.000 0.455 91 F N -1.823 118.005 119.950 -0.204 0.000 2.626 91 F HA 0.384 4.911 4.527 0.000 0.000 0.311 91 F C -0.999 174.277 175.800 -0.875 0.000 1.088 91 F CA -2.379 55.204 58.000 -0.694 0.000 0.949 91 F CB 0.231 39.038 39.000 -0.321 0.000 1.322 91 F HN -0.293 nan 8.300 nan 0.000 0.461 92 D N 3.593 123.377 120.400 -1.026 0.000 2.502 92 D HA 0.083 4.723 4.640 0.000 0.000 0.249 92 D C -1.485 174.835 176.300 0.035 0.000 1.188 92 D CA -1.571 52.066 54.000 -0.605 0.000 0.890 92 D CB 1.247 41.754 40.800 -0.488 0.000 1.140 92 D HN 0.349 nan 8.370 nan 0.000 0.505 93 P HA -0.086 nan 4.420 nan 0.000 0.226 93 P C 1.654 179.043 177.300 0.149 0.000 1.153 93 P CA 0.705 63.935 63.100 0.216 0.000 0.777 93 P CB 0.403 32.205 31.700 0.170 0.000 0.794 94 I N 0.188 120.817 120.570 0.099 0.000 2.235 94 I HA -0.119 4.051 4.170 0.000 0.000 0.241 94 I C 2.411 178.543 176.117 0.024 0.000 1.085 94 I CA 2.153 63.491 61.300 0.064 0.000 1.378 94 I CB -1.001 37.037 38.000 0.064 0.000 1.076 94 I HN 0.058 nan 8.210 nan 0.000 0.415 95 T N -2.556 111.994 114.554 -0.007 0.000 3.037 95 T HA 0.275 4.625 4.350 0.000 0.000 0.251 95 T C 1.591 176.222 174.700 -0.116 0.000 1.079 95 T CA 0.551 62.621 62.100 -0.051 0.000 1.067 95 T CB 0.666 69.503 68.868 -0.051 0.000 0.948 95 T HN 0.525 nan 8.240 nan 0.000 0.496 96 G N 0.956 109.668 108.800 -0.146 0.000 2.159 96 G HA2 -0.228 3.732 3.960 0.000 0.000 0.256 96 G HA3 -0.228 3.732 3.960 0.000 0.000 0.256 96 G C 0.062 174.762 174.900 -0.334 0.000 0.977 96 G CA 0.021 44.881 45.100 -0.399 0.000 0.652 96 G HN 0.729 nan 8.290 nan 0.000 0.531 97 V N 1.825 121.618 119.914 -0.202 0.000 2.455 97 V HA 0.285 4.405 4.120 0.000 0.000 0.273 97 V C 0.973 176.957 176.094 -0.184 0.000 1.045 97 V CA -0.799 61.404 62.300 -0.161 0.000 0.976 97 V CB 1.329 33.080 31.823 -0.119 0.000 0.993 97 V HN 0.462 nan 8.190 nan 0.000 0.475 98 N N 4.224 122.901 118.700 -0.038 0.000 2.411 98 N HA -0.052 4.689 4.740 0.000 0.000 0.265 98 N C 0.823 176.394 175.510 0.102 0.000 1.266 98 N CA 0.389 53.487 53.050 0.081 0.000 0.889 98 N CB 0.403 38.994 38.487 0.173 0.000 1.069 98 N HN 0.677 nan 8.380 nan 0.000 0.476 99 W N 2.473 123.924 121.300 0.250 0.000 2.350 99 W HA -0.126 4.534 4.660 0.000 0.000 0.289 99 W C 1.621 178.185 176.519 0.075 0.000 1.215 99 W CA 0.181 57.597 57.345 0.119 0.000 1.236 99 W CB -0.151 29.360 29.460 0.085 0.000 1.130 99 W HN 0.559 nan 8.180 nan 0.000 0.541 100 N N 0.285 119.211 118.700 0.378 0.000 2.322 100 N HA 0.004 4.744 4.740 0.000 0.000 0.216 100 N C 0.869 176.553 175.510 0.291 0.000 1.144 100 N CA 0.369 53.626 53.050 0.346 0.000 0.830 100 N CB -0.063 38.562 38.487 0.231 0.000 1.034 100 N HN -0.142 nan 8.380 nan 0.000 0.484 101 R N -0.328 120.308 120.500 0.226 0.000 2.565 101 R HA 0.240 4.580 4.340 0.000 0.000 0.347 101 R C 0.043 176.444 176.300 0.167 0.000 1.010 101 R CA -0.016 56.176 56.100 0.153 0.000 1.126 101 R CB 0.525 30.884 30.300 0.098 0.000 1.331 101 R HN 0.244 nan 8.270 nan 0.000 0.552 102 E N 0.041 120.333 120.200 0.153 0.000 2.476 102 E HA 0.110 4.460 4.350 0.000 0.000 0.196 102 E C -0.266 176.426 176.600 0.153 0.000 1.029 102 E CA -0.175 56.311 56.400 0.143 0.000 0.896 102 E CB 0.292 30.058 29.700 0.110 0.000 1.012 102 E HN 0.157 nan 8.360 nan 0.000 0.475 103 Y N 0.278 120.730 120.300 0.253 0.000 2.330 103 Y HA 0.078 4.628 4.550 0.000 0.000 0.341 103 Y C 0.652 176.784 175.900 0.387 0.000 1.278 103 Y CA -0.479 57.774 58.100 0.255 0.000 1.453 103 Y CB 0.399 38.968 38.460 0.182 0.000 1.342 103 Y HN -0.055 nan 8.280 nan 0.000 0.590 104 L N 2.596 124.032 121.223 0.356 0.000 2.264 104 L HA 0.285 4.625 4.340 0.000 0.000 0.289 104 L C -0.833 175.842 176.870 -0.326 0.000 1.044 104 L CA -0.480 54.397 54.840 0.061 0.000 0.807 104 L CB 0.417 42.433 42.059 -0.071 0.000 1.192 104 L HN 0.506 nan 8.230 nan 0.000 0.425 105 D N 3.623 123.601 120.400 -0.704 0.000 2.316 105 D HA 0.111 4.751 4.640 0.000 0.000 0.245 105 D C -0.343 175.619 176.300 -0.563 0.000 1.171 105 D CA -0.046 53.286 54.000 -1.114 0.000 0.856 105 D CB 0.348 40.302 40.800 -1.409 0.000 1.090 105 D HN 0.431 nan 8.370 nan 0.000 0.476 106 H N 2.897 121.806 119.070 -0.267 0.000 2.975 106 H HA 0.147 4.703 4.556 0.000 0.000 0.303 106 H C 1.380 176.566 175.328 -0.237 0.000 1.023 106 H CA 0.338 56.287 56.048 -0.165 0.000 1.473 106 H CB 1.334 31.003 29.762 -0.155 0.000 1.498 106 H HN 0.639 nan 8.280 nan 0.000 0.549 107 G N 4.642 113.443 108.800 0.002 0.000 2.464 107 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 107 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 107 G C 0.617 175.513 174.900 -0.007 0.000 1.138 107 G CA -0.260 44.824 45.100 -0.027 0.000 0.793 107 G HN 0.584 nan 8.290 nan 0.000 0.539 108 F N 0.892 120.857 119.950 0.026 0.000 2.628 108 F HA 0.233 4.760 4.527 0.000 0.000 0.362 108 F C 0.240 176.080 175.800 0.067 0.000 1.148 108 F CA -1.792 56.235 58.000 0.045 0.000 1.352 108 F CB 0.250 39.276 39.000 0.043 0.000 1.081 108 F HN -0.095 nan 8.300 nan 0.000 0.605 109 N N 4.080 122.924 118.700 0.240 0.000 2.416 109 N HA 0.065 4.805 4.740 0.000 0.000 0.265 109 N C 0.838 176.519 175.510 0.285 0.000 1.195 109 N CA 0.043 53.194 53.050 0.168 0.000 0.943 109 N CB 0.387 38.982 38.487 0.181 0.000 1.115 109 N HN 0.849 nan 8.380 nan 0.000 0.481 110 I N 2.215 122.855 120.570 0.118 0.000 2.500 110 I HA -0.179 3.991 4.170 0.000 0.000 0.252 110 I C 2.011 178.339 176.117 0.352 0.000 1.142 110 I CA 0.548 61.984 61.300 0.227 0.000 1.451 110 I CB 0.020 38.021 38.000 0.001 0.000 1.093 110 I HN 0.537 nan 8.210 nan 0.000 0.430 111 E N 1.322 121.673 120.200 0.252 0.000 2.058 111 E HA -0.178 4.172 4.350 0.000 0.000 0.194 111 E C 2.123 178.917 176.600 0.323 0.000 0.997 111 E CA 1.694 58.267 56.400 0.287 0.000 0.801 111 E CB -0.254 29.569 29.700 0.204 0.000 0.746 111 E HN 0.218 nan 8.360 nan 0.000 0.450 112 V N -0.170 119.913 119.914 0.282 0.000 2.295 112 V HA -0.207 3.913 4.120 0.000 0.000 0.246 112 V C 2.052 178.328 176.094 0.303 0.000 1.049 112 V CA 2.001 64.445 62.300 0.241 0.000 1.024 112 V CB -0.821 31.123 31.823 0.203 0.000 0.648 112 V HN 0.509 nan 8.190 nan 0.000 0.447 113 W N -0.120 121.350 121.300 0.284 0.000 2.318 113 W HA -0.332 4.328 4.660 0.000 0.000 0.313 113 W C 2.581 179.314 176.519 0.357 0.000 1.221 113 W CA 2.300 59.855 57.345 0.350 0.000 1.266 113 W CB -0.485 29.258 29.460 0.472 0.000 1.150 113 W HN 0.387 nan 8.180 nan 0.000 0.496 114 Y N 1.287 121.944 120.300 0.594 0.000 2.128 114 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 114 Y C 2.535 178.503 175.900 0.113 0.000 1.154 114 Y CA 2.731 61.070 58.100 0.399 0.000 1.149 114 Y CB -0.988 37.656 38.460 0.307 0.000 0.976 114 Y HN 0.099 nan 8.280 nan 0.000 0.505 115 Q N 0.000 119.812 119.800 0.020 0.000 2.112 115 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 115 Q C 1.993 177.863 176.000 -0.216 0.000 0.987 115 Q CA 2.151 57.870 55.803 -0.140 0.000 0.858 115 Q CB -0.236 28.489 28.738 -0.023 0.000 0.905 115 Q HN 0.644 nan 8.270 nan 0.000 0.420 116 E N -0.762 119.310 120.200 -0.213 0.000 2.347 116 E HA -0.129 4.221 4.350 0.000 0.000 0.196 116 E C 0.657 176.870 176.600 -0.645 0.000 1.008 116 E CA 0.695 56.872 56.400 -0.372 0.000 0.852 116 E CB 0.170 29.621 29.700 -0.415 0.000 0.783 116 E HN 0.506 nan 8.360 nan 0.000 0.505 117 H N -1.746 116.967 119.070 -0.596 0.000 3.058 117 H HA 0.103 4.659 4.556 0.000 0.000 0.266 117 H C 1.782 176.694 175.328 -0.694 0.000 1.135 117 H CA 0.421 56.030 56.048 -0.731 0.000 1.174 117 H CB 0.647 29.816 29.762 -0.987 0.000 1.581 117 H HN 0.049 nan 8.280 nan 0.000 0.553 118 S N 0.555 115.904 115.700 -0.585 0.000 2.440 118 S HA -0.252 4.218 4.470 0.000 0.000 0.238 118 S C 1.818 176.261 174.600 -0.261 0.000 1.010 118 S CA 1.427 59.267 58.200 -0.600 0.000 0.972 118 S CB -0.518 62.282 63.200 -0.667 0.000 0.774 118 S HN 0.735 nan 8.310 nan 0.000 0.501 119 H N 0.993 119.950 119.070 -0.189 0.000 2.529 119 H HA 0.300 4.856 4.556 0.000 0.000 0.277 119 H C 0.661 175.953 175.328 -0.061 0.000 0.999 119 H CA -0.018 55.965 56.048 -0.108 0.000 1.256 119 H CB -0.527 29.164 29.762 -0.117 0.000 1.402 119 H HN 0.377 nan 8.280 nan 0.000 0.566 120 L N 2.964 123.901 121.223 -0.476 0.000 2.418 120 L HA 0.101 4.441 4.340 0.000 0.000 0.265 120 L C 0.384 177.215 176.870 -0.064 0.000 1.143 120 L CA -0.664 54.031 54.840 -0.242 0.000 0.809 120 L CB 0.895 42.802 42.059 -0.253 0.000 1.124 120 L HN 0.269 nan 8.230 nan 0.000 0.456 121 D N -0.434 119.966 120.400 0.000 0.000 2.384 121 D HA 0.012 4.652 4.640 0.000 0.000 0.244 121 D C 0.394 176.733 176.300 0.066 0.000 1.251 121 D CA -0.491 53.532 54.000 0.038 0.000 0.961 121 D CB 0.665 41.489 40.800 0.041 0.000 1.116 121 D HN 0.391 nan 8.370 nan 0.000 0.484 122 D N -0.291 120.157 120.400 0.080 0.000 2.108 122 D HA -0.169 4.471 4.640 0.000 0.000 0.190 122 D C 1.389 177.758 176.300 0.114 0.000 0.995 122 D CA 1.441 55.503 54.000 0.104 0.000 0.834 122 D CB -0.443 40.408 40.800 0.085 0.000 0.967 122 D HN 0.469 nan 8.370 nan 0.000 0.446 123 D N -0.490 119.963 120.400 0.089 0.000 2.144 123 D HA -0.088 4.552 4.640 0.000 0.000 0.199 123 D C 1.994 178.361 176.300 0.111 0.000 0.984 123 D CA 1.120 55.175 54.000 0.092 0.000 0.834 123 D CB -0.521 40.317 40.800 0.064 0.000 0.955 123 D HN 0.181 nan 8.370 nan 0.000 0.465 124 T N 0.695 115.307 114.554 0.097 0.000 2.857 124 T HA -0.039 4.311 4.350 0.000 0.000 0.266 124 T C 2.012 176.799 174.700 0.145 0.000 1.048 124 T CA 0.311 62.470 62.100 0.099 0.000 1.139 124 T CB -0.206 68.698 68.868 0.060 0.000 0.874 124 T HN 0.124 nan 8.240 nan 0.000 0.455 125 L N 0.465 121.783 121.223 0.158 0.000 2.056 125 L HA 0.030 4.370 4.340 0.000 0.000 0.207 125 L C 2.214 179.301 176.870 0.361 0.000 1.078 125 L CA 1.317 56.309 54.840 0.253 0.000 0.749 125 L CB -0.273 41.920 42.059 0.224 0.000 0.901 125 L HN 0.231 nan 8.230 nan 0.000 0.433 126 I N -0.541 120.216 120.570 0.311 0.000 2.179 126 I HA -0.303 3.867 4.170 0.000 0.000 0.242 126 I C 2.369 178.734 176.117 0.413 0.000 1.088 126 I CA 1.747 63.300 61.300 0.422 0.000 1.357 126 I CB -0.609 37.576 38.000 0.308 0.000 1.051 126 I HN 0.270 nan 8.210 nan 0.000 0.409 127 T N 0.776 115.494 114.554 0.273 0.000 2.720 127 T HA -0.189 4.161 4.350 0.000 0.000 0.268 127 T C 2.032 176.864 174.700 0.220 0.000 1.037 127 T CA 1.559 63.791 62.100 0.220 0.000 1.144 127 T CB -0.317 68.641 68.868 0.152 0.000 0.864 127 T HN 0.493 nan 8.240 nan 0.000 0.444 128 A N 0.770 123.743 122.820 0.255 0.000 1.898 128 A HA 0.002 4.322 4.320 0.000 0.000 0.216 128 A C 2.010 179.773 177.584 0.298 0.000 1.181 128 A CA 1.206 53.407 52.037 0.274 0.000 0.620 128 A CB -0.946 18.232 19.000 0.296 0.000 0.819 128 A HN 0.463 nan 8.150 nan 0.000 0.442 129 F N 0.617 120.610 119.950 0.071 0.000 2.134 129 F HA -0.144 4.383 4.527 0.000 0.000 0.299 129 F C 2.370 177.905 175.800 -0.443 0.000 1.097 129 F CA 1.927 59.578 58.000 -0.582 0.000 1.264 129 F CB -0.222 38.189 39.000 -0.980 0.000 1.001 129 F HN 0.246 nan 8.300 nan 0.000 0.479 130 R N 0.298 120.801 120.500 0.004 0.000 2.073 130 R HA -0.134 4.206 4.340 0.000 0.000 0.234 130 R C 2.357 178.607 176.300 -0.082 0.000 1.134 130 R CA 1.414 57.561 56.100 0.079 0.000 0.952 130 R CB -0.683 29.829 30.300 0.354 0.000 0.850 130 R HN 0.300 nan 8.270 nan 0.000 0.433 131 A N 0.144 122.948 122.820 -0.026 0.000 1.908 131 A HA -0.151 4.169 4.320 0.000 0.000 0.218 131 A C 2.197 179.690 177.584 -0.151 0.000 1.181 131 A CA 2.089 54.101 52.037 -0.042 0.000 0.627 131 A CB -1.008 18.006 19.000 0.024 0.000 0.818 131 A HN 0.499 nan 8.150 nan 0.000 0.445 132 T N 0.650 115.050 114.554 -0.257 0.000 2.684 132 T HA -0.123 4.227 4.350 0.000 0.000 0.267 132 T C 1.806 176.154 174.700 -0.588 0.000 1.036 132 T CA 1.578 63.417 62.100 -0.434 0.000 1.148 132 T CB -0.442 68.058 68.868 -0.614 0.000 0.863 132 T HN 0.402 nan 8.240 nan 0.000 0.436 133 L N 0.648 121.414 121.223 -0.762 0.000 2.046 133 L HA -0.088 4.252 4.340 0.000 0.000 0.208 133 L C 2.682 179.320 176.870 -0.387 0.000 1.077 133 L CA 0.948 55.256 54.840 -0.887 0.000 0.747 133 L CB -0.845 40.464 42.059 -1.250 0.000 0.896 133 L HN 0.147 nan 8.230 nan 0.000 0.432 134 V N -0.102 119.689 119.914 -0.205 0.000 2.343 134 V HA -0.256 3.864 4.120 0.000 0.000 0.247 134 V C 2.548 178.633 176.094 -0.016 0.000 1.051 134 V CA 1.947 64.238 62.300 -0.014 0.000 1.036 134 V CB -0.421 31.411 31.823 0.014 0.000 0.654 134 V HN 0.425 nan 8.190 nan 0.000 0.451 135 E N 0.326 120.481 120.200 -0.076 0.000 2.106 135 E HA -0.198 4.152 4.350 0.000 0.000 0.192 135 E C 2.157 178.741 176.600 -0.028 0.000 0.984 135 E CA 1.208 57.578 56.400 -0.051 0.000 0.806 135 E CB -0.216 29.439 29.700 -0.075 0.000 0.750 135 E HN 0.521 nan 8.360 nan 0.000 0.458 136 E N -0.166 120.002 120.200 -0.052 0.000 2.110 136 E HA -0.162 4.188 4.350 0.000 0.000 0.193 136 E C 2.296 178.984 176.600 0.147 0.000 0.988 136 E CA 1.125 57.560 56.400 0.059 0.000 0.804 136 E CB -0.658 29.111 29.700 0.114 0.000 0.745 136 E HN 0.372 nan 8.360 nan 0.000 0.458 137 C N 0.921 120.327 119.300 0.177 0.000 2.432 137 C HA -0.099 4.361 4.460 0.000 0.000 0.277 137 C C 2.899 177.932 174.990 0.072 0.000 1.249 137 C CA 0.896 59.998 59.018 0.140 0.000 1.725 137 C CB -1.116 26.724 27.740 0.167 0.000 2.028 137 C HN 0.496 nan 8.230 nan 0.000 0.477 138 A N 0.349 123.202 122.820 0.056 0.000 1.908 138 A HA -0.243 4.077 4.320 0.000 0.000 0.218 138 A C 2.257 179.866 177.584 0.042 0.000 1.181 138 A CA 1.961 54.021 52.037 0.039 0.000 0.627 138 A CB -0.660 18.357 19.000 0.027 0.000 0.818 138 A HN 0.661 nan 8.150 nan 0.000 0.445 139 R N -0.963 119.565 120.500 0.046 0.000 2.096 139 R HA -0.164 4.176 4.340 0.000 0.000 0.235 139 R C 2.369 178.710 176.300 0.069 0.000 1.127 139 R CA 1.667 57.797 56.100 0.051 0.000 0.968 139 R CB -0.194 30.134 30.300 0.047 0.000 0.861 139 R HN 0.395 nan 8.270 nan 0.000 0.440 140 R N 0.638 121.186 120.500 0.080 0.000 2.081 140 R HA -0.048 4.292 4.340 0.000 0.000 0.235 140 R C 1.991 178.348 176.300 0.095 0.000 1.131 140 R CA 1.533 57.693 56.100 0.101 0.000 0.960 140 R CB -0.472 29.890 30.300 0.104 0.000 0.856 140 R HN 0.296 nan 8.270 nan 0.000 0.436 141 L N 0.038 121.296 121.223 0.060 0.000 2.395 141 L HA 0.018 4.358 4.340 0.000 0.000 0.218 141 L C 0.509 177.413 176.870 0.058 0.000 1.130 141 L CA 0.283 55.153 54.840 0.051 0.000 0.826 141 L CB -0.358 41.714 42.059 0.022 0.000 0.941 141 L HN 0.157 nan 8.230 nan 0.000 0.451 142 N N 1.652 120.387 118.700 0.058 0.000 2.918 142 N HA 0.077 4.817 4.740 0.000 0.000 0.247 142 N C -0.962 174.591 175.510 0.070 0.000 1.117 142 N CA -0.007 53.075 53.050 0.052 0.000 1.005 142 N CB -0.030 38.481 38.487 0.041 0.000 1.297 142 N HN 0.021 nan 8.380 nan 0.000 0.513 143 N N 2.657 121.407 118.700 0.084 0.000 2.454 143 N HA 0.394 5.134 4.740 0.000 0.000 0.291 143 N C -2.217 173.355 175.510 0.104 0.000 1.079 143 N CA -1.719 51.405 53.050 0.124 0.000 0.893 143 N CB 2.013 40.596 38.487 0.160 0.000 1.512 143 N HN 0.159 nan 8.380 nan 0.000 0.497 144 P HA 0.043 nan 4.420 nan 0.000 0.226 144 P C 0.634 177.857 177.300 -0.128 0.000 1.153 144 P CA 0.833 63.892 63.100 -0.068 0.000 0.777 144 P CB 0.101 31.704 31.700 -0.162 0.000 0.794 145 W N 0.663 121.977 121.300 0.023 0.000 3.047 145 W HA 0.342 5.002 4.660 0.000 0.000 0.250 145 W C 1.350 177.886 176.519 0.028 0.000 1.314 145 W CA 1.288 58.647 57.345 0.022 0.000 1.540 145 W CB -0.423 29.048 29.460 0.019 0.000 1.127 145 W HN 0.060 nan 8.180 nan 0.000 0.679 146 G N 0.525 109.452 108.800 0.211 0.000 2.782 146 G HA2 -0.017 3.943 3.960 0.000 0.000 0.228 146 G HA3 -0.017 3.943 3.960 0.000 0.000 0.228 146 G C -0.651 174.349 174.900 0.167 0.000 1.372 146 G CA -0.395 44.797 45.100 0.152 0.000 0.862 146 G HN 0.745 nan 8.290 nan 0.000 0.547 147 V N -3.646 116.357 119.914 0.148 0.000 3.159 147 V HA 0.953 5.073 4.120 0.000 0.000 0.308 147 V C 0.760 176.945 176.094 0.151 0.000 1.190 147 V CA 0.366 62.769 62.300 0.172 0.000 1.037 147 V CB 1.378 33.364 31.823 0.272 0.000 1.060 147 V HN 2.507 nan 8.190 nan 0.000 0.437 148 T N -0.982 113.663 114.554 0.153 0.000 2.795 148 T HA 0.164 4.514 4.350 0.000 0.000 0.314 148 T C 1.187 175.990 174.700 0.172 0.000 1.069 148 T CA 0.895 63.081 62.100 0.142 0.000 1.071 148 T CB 0.525 69.464 68.868 0.118 0.000 0.988 148 T HN 0.970 nan 8.240 nan 0.000 0.543 149 T N 1.975 116.635 114.554 0.176 0.000 2.635 149 T HA -0.037 4.313 4.350 0.000 0.000 0.267 149 T C 2.273 177.121 174.700 0.248 0.000 1.040 149 T CA 1.790 64.008 62.100 0.196 0.000 1.156 149 T CB -1.101 67.910 68.868 0.238 0.000 0.863 149 T HN 0.870 nan 8.240 nan 0.000 0.430 150 G N -0.038 108.999 108.800 0.395 0.000 2.408 150 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 150 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 150 G C 1.369 176.405 174.900 0.226 0.000 1.150 150 G CA 0.922 46.306 45.100 0.474 0.000 0.776 150 G HN 0.538 nan 8.290 nan 0.000 0.542 151 H N 0.499 119.618 119.070 0.081 0.000 2.357 151 H HA 0.050 4.606 4.556 0.000 0.000 0.301 151 H C 2.551 177.876 175.328 -0.005 0.000 1.082 151 H CA 1.680 57.735 56.048 0.013 0.000 1.342 151 H CB -0.102 29.678 29.762 0.030 0.000 1.389 151 H HN 0.319 nan 8.280 nan 0.000 0.511 152 R N -0.346 120.175 120.500 0.035 0.000 2.083 152 R HA -0.136 4.204 4.340 0.000 0.000 0.237 152 R C 2.214 178.467 176.300 -0.079 0.000 1.137 152 R CA 1.635 57.713 56.100 -0.036 0.000 0.951 152 R CB -0.486 29.825 30.300 0.019 0.000 0.851 152 R HN 0.374 nan 8.270 nan 0.000 0.434 153 L N 0.755 121.940 121.223 -0.063 0.000 1.989 153 L HA -0.137 4.203 4.340 0.000 0.000 0.211 153 L C 2.318 179.099 176.870 -0.148 0.000 1.071 153 L CA 2.405 57.182 54.840 -0.104 0.000 0.749 153 L CB -0.899 41.076 42.059 -0.141 0.000 0.890 153 L HN 0.294 nan 8.230 nan 0.000 0.431 154 A N -1.191 121.476 122.820 -0.255 0.000 1.877 154 A HA -0.154 4.166 4.320 0.000 0.000 0.216 154 A C 2.253 179.658 177.584 -0.297 0.000 1.186 154 A CA 2.147 53.854 52.037 -0.549 0.000 0.620 154 A CB -1.175 17.279 19.000 -0.911 0.000 0.822 154 A HN 0.349 nan 8.150 nan 0.000 0.443 155 V N -0.293 119.453 119.914 -0.280 0.000 2.427 155 V HA -0.201 3.919 4.120 0.000 0.000 0.248 155 V C 2.708 178.763 176.094 -0.065 0.000 1.051 155 V CA 2.352 64.546 62.300 -0.178 0.000 1.048 155 V CB -1.244 30.384 31.823 -0.324 0.000 0.666 155 V HN 0.609 nan 8.190 nan 0.000 0.456 156 T N 0.637 115.151 114.554 -0.067 0.000 2.708 156 T HA -0.143 4.207 4.350 0.000 0.000 0.266 156 T C 1.885 176.586 174.700 0.001 0.000 1.037 156 T CA 1.595 63.682 62.100 -0.021 0.000 1.146 156 T CB -0.289 68.566 68.868 -0.022 0.000 0.865 156 T HN 0.305 nan 8.240 nan 0.000 0.435 157 L N 0.644 121.880 121.223 0.022 0.000 2.056 157 L HA -0.119 4.221 4.340 0.000 0.000 0.207 157 L C 2.927 179.763 176.870 -0.056 0.000 1.078 157 L CA 1.384 56.265 54.840 0.069 0.000 0.749 157 L CB -0.582 41.597 42.059 0.200 0.000 0.901 157 L HN 0.300 nan 8.230 nan 0.000 0.433 158 Q N -0.251 119.567 119.800 0.030 0.000 2.124 158 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 158 Q C 1.532 177.406 176.000 -0.210 0.000 0.977 158 Q CA 1.026 56.764 55.803 -0.108 0.000 0.850 158 Q CB 0.124 28.896 28.738 0.056 0.000 0.901 158 Q HN 0.379 nan 8.270 nan 0.000 0.429 162 H N 1.141 120.192 119.070 -0.031 0.000 2.456 162 H HA 0.027 4.583 4.556 0.000 0.000 0.296 162 H C 1.899 177.298 175.328 0.119 0.000 1.079 162 H CA 1.558 57.675 56.048 0.114 0.000 1.322 162 H CB -0.031 29.803 29.762 0.121 0.000 1.388 162 H HN 0.514 nan 8.280 nan 0.000 0.538 163 R N 0.287 120.889 120.500 0.170 0.000 2.237 163 R HA 0.136 4.476 4.340 0.000 0.000 0.219 163 R C 0.889 177.259 176.300 0.116 0.000 1.080 163 R CA 0.440 56.622 56.100 0.135 0.000 0.995 163 R CB 0.323 30.685 30.300 0.102 0.000 0.875 163 R HN 0.076 nan 8.270 nan 0.000 0.462 164 A N 0.525 123.411 122.820 0.109 0.000 2.294 164 A HA 0.214 4.534 4.320 0.000 0.000 0.330 164 A C -0.033 177.573 177.584 0.038 0.000 1.133 164 A CA -0.746 51.352 52.037 0.101 0.000 0.836 164 A CB 0.889 19.994 19.000 0.174 0.000 1.190 164 A HN -0.036 nan 8.150 nan 0.000 0.492 165 D N -0.012 120.393 120.400 0.009 0.000 2.249 165 D HA 0.119 4.759 4.640 0.000 0.000 0.205 165 D C 0.009 176.307 176.300 -0.003 0.000 0.962 165 D CA 1.436 55.399 54.000 -0.062 0.000 0.860 165 D CB 0.225 40.989 40.800 -0.060 0.000 0.955 165 D HN 0.474 nan 8.370 nan 0.000 0.505 166 I N 0.978 121.596 120.570 0.079 0.000 2.499 166 I HA 0.199 4.369 4.170 0.000 0.000 0.288 166 I C -0.942 175.293 176.117 0.196 0.000 1.048 166 I CA -0.700 60.693 61.300 0.155 0.000 1.062 166 I CB 3.052 41.166 38.000 0.191 0.000 1.238 166 I HN -0.409 nan 8.210 nan 0.000 0.426 167 V N 7.339 127.378 119.914 0.208 0.000 2.444 167 V HA 0.484 4.604 4.120 0.000 0.000 0.294 167 V C -0.301 175.909 176.094 0.193 0.000 1.022 167 V CA -0.476 61.969 62.300 0.241 0.000 0.850 167 V CB 2.010 33.959 31.823 0.209 0.000 0.992 167 V HN 0.458 nan 8.190 nan 0.000 0.426 168 L N 4.086 125.415 121.223 0.176 0.000 2.343 168 L HA 0.586 4.926 4.340 0.000 0.000 0.278 168 L C -0.955 175.967 176.870 0.086 0.000 0.996 168 L CA -0.447 54.456 54.840 0.105 0.000 0.831 168 L CB 1.948 44.073 42.059 0.110 0.000 1.232 168 L HN 0.528 nan 8.230 nan 0.000 0.413 169 D N 4.394 124.844 120.400 0.084 0.000 2.349 169 D HA 0.419 5.059 4.640 0.000 0.000 0.232 169 D C -0.765 175.620 176.300 0.142 0.000 1.071 169 D CA -0.177 53.893 54.000 0.118 0.000 0.832 169 D CB 1.239 42.136 40.800 0.161 0.000 1.086 169 D HN 0.294 nan 8.370 nan 0.000 0.504 170 L N 4.858 126.106 121.223 0.043 0.000 2.257 170 L HA 0.417 4.757 4.340 0.000 0.000 0.290 170 L C 0.577 177.404 176.870 -0.073 0.000 1.044 170 L CA -0.579 54.273 54.840 0.020 0.000 0.810 170 L CB 0.944 42.994 42.059 -0.015 0.000 1.193 170 L HN 0.368 nan 8.230 nan 0.000 0.425 171 H N 1.181 120.251 119.070 0.000 0.000 2.927 171 H HA 0.651 5.207 4.556 0.000 0.000 0.316 171 H C -0.491 174.851 175.328 0.024 0.000 1.403 171 H CA -0.507 55.566 56.048 0.042 0.000 1.288 171 H CB 2.621 32.429 29.762 0.076 0.000 1.944 171 H HN 0.578 nan 8.280 nan 0.000 0.629 172 T N -1.674 112.997 114.554 0.195 0.000 2.896 172 T HA 0.546 4.896 4.350 0.000 0.000 0.297 172 T C 0.288 175.079 174.700 0.151 0.000 1.108 172 T CA -0.617 61.552 62.100 0.115 0.000 1.004 172 T CB 1.836 70.745 68.868 0.069 0.000 1.159 172 T HN 0.663 nan 8.240 nan 0.000 0.499 173 G N 0.868 109.753 108.800 0.141 0.000 2.525 173 G HA2 0.602 4.562 3.960 0.000 0.000 0.287 173 G HA3 0.602 4.562 3.960 0.000 0.000 0.287 173 G C -1.871 173.078 174.900 0.082 0.000 1.350 173 G CA -1.415 43.788 45.100 0.172 0.000 1.039 173 G HN 0.618 nan 8.290 nan 0.000 0.513 174 P HA 0.119 nan 4.420 nan 0.000 0.200 174 P C -0.098 177.136 177.300 -0.111 0.000 1.198 174 P CA 0.684 63.772 63.100 -0.021 0.000 0.892 174 P CB 0.366 32.050 31.700 -0.026 0.000 0.724 175 K N 0.436 120.678 120.400 -0.264 0.000 2.292 175 K HA 0.543 4.863 4.320 0.000 0.000 0.270 175 K C -0.106 176.289 176.600 -0.343 0.000 1.062 175 K CA -0.011 56.033 56.287 -0.405 0.000 0.916 175 K CB 0.973 32.951 32.500 -0.871 0.000 1.166 175 K HN 0.104 nan 8.250 nan 0.000 0.458 176 S N 1.438 117.051 115.700 -0.146 0.000 2.556 176 S HA 0.444 4.914 4.470 0.000 0.000 0.271 176 S C -0.160 174.461 174.600 0.036 0.000 1.135 176 S CA -0.760 57.423 58.200 -0.027 0.000 0.858 176 S CB 0.628 63.890 63.200 0.104 0.000 1.114 176 S HN 0.724 nan 8.310 nan 0.000 0.468 177 C N 2.345 121.693 119.300 0.079 0.000 2.396 177 C HA 0.680 5.140 4.460 0.000 0.000 0.359 177 C C 0.104 175.227 174.990 0.221 0.000 1.307 177 C CA -0.863 58.228 59.018 0.121 0.000 2.392 177 C CB -0.558 27.253 27.740 0.118 0.000 2.245 177 C HN 0.900 nan 8.230 nan 0.000 0.615 178 K N 2.298 122.804 120.400 0.177 0.000 2.322 178 K HA 0.395 4.715 4.320 0.000 0.000 0.283 178 K C 0.054 176.783 176.600 0.213 0.000 1.042 178 K CA 0.338 56.709 56.287 0.140 0.000 0.958 178 K CB 0.272 32.815 32.500 0.071 0.000 0.984 178 K HN 0.958 nan 8.250 nan 0.000 0.473 179 H N 1.055 120.117 119.070 -0.012 0.000 3.008 179 H HA 0.548 5.104 4.556 0.000 0.000 0.354 179 H C -1.793 173.447 175.328 -0.148 0.000 1.252 179 H CA -1.207 54.792 56.048 -0.083 0.000 1.117 179 H CB 1.176 30.854 29.762 -0.139 0.000 1.857 179 H HN 0.365 nan 8.280 nan 0.000 0.547 180 L N 1.299 122.406 121.223 -0.193 0.000 2.408 180 L HA 0.437 4.777 4.340 0.000 0.000 0.268 180 L C -1.830 174.854 176.870 -0.311 0.000 0.986 180 L CA -0.626 54.053 54.840 -0.269 0.000 0.820 180 L CB 1.723 43.606 42.059 -0.293 0.000 1.303 180 L HN 0.574 nan 8.230 nan 0.000 0.411 181 Y N 4.087 124.282 120.300 -0.176 0.000 2.335 181 Y HA 0.552 5.102 4.550 0.000 0.000 0.339 181 Y C 0.050 175.863 175.900 -0.144 0.000 0.987 181 Y CA -0.005 58.027 58.100 -0.113 0.000 1.140 181 Y CB 1.614 40.042 38.460 -0.053 0.000 1.173 181 Y HN 0.695 nan 8.280 nan 0.000 0.486 182 C N 7.622 126.905 119.300 -0.028 0.000 2.482 182 C HA 0.612 5.072 4.460 0.000 0.000 0.317 182 C C -2.662 172.220 174.990 -0.179 0.000 1.197 182 C CA -2.598 56.333 59.018 -0.144 0.000 1.432 182 C CB 0.921 28.546 27.740 -0.192 0.000 2.062 182 C HN 0.568 nan 8.230 nan 0.000 0.471 183 P HA 0.193 nan 4.420 nan 0.000 0.271 183 P C 0.380 177.391 177.300 -0.481 0.000 1.218 183 P CA 0.445 63.222 63.100 -0.538 0.000 0.780 183 P CB 0.546 31.491 31.700 -1.258 0.000 0.901 184 E N 1.374 121.519 120.200 -0.093 0.000 2.219 184 E HA -0.234 4.116 4.350 0.000 0.000 0.198 184 E C 1.440 177.987 176.600 -0.087 0.000 0.998 184 E CA 1.456 57.896 56.400 0.066 0.000 0.818 184 E CB -0.590 29.355 29.700 0.407 0.000 0.741 184 E HN 0.661 nan 8.360 nan 0.000 0.477 185 Y N 0.062 120.132 120.300 -0.384 0.000 2.571 185 Y HA 0.119 4.669 4.550 0.000 0.000 0.294 185 Y C 1.072 176.823 175.900 -0.249 0.000 1.141 185 Y CA 0.545 58.408 58.100 -0.395 0.000 1.308 185 Y CB 0.091 38.056 38.460 -0.825 0.000 1.002 185 Y HN -0.159 nan 8.280 nan 0.000 0.551 186 E N 1.108 120.945 120.200 -0.604 0.000 4.017 186 E HA 0.138 4.488 4.350 0.000 0.000 0.205 186 E C 1.186 177.666 176.600 -0.201 0.000 1.054 186 E CA -0.249 55.955 56.400 -0.326 0.000 1.398 186 E CB 0.177 29.653 29.700 -0.373 0.000 1.164 186 E HN 0.464 nan 8.360 nan 0.000 0.445 187 R N 0.298 120.719 120.500 -0.132 0.000 2.139 187 R HA -0.156 4.184 4.340 0.000 0.000 0.243 187 R C 1.880 178.159 176.300 -0.035 0.000 1.145 187 R CA 2.308 58.362 56.100 -0.077 0.000 0.976 187 R CB -0.078 30.209 30.300 -0.021 0.000 0.866 187 R HN 0.238 nan 8.270 nan 0.000 0.449 188 S N -0.075 115.630 115.700 0.009 0.000 2.419 188 S HA -0.109 4.361 4.470 0.000 0.000 0.235 188 S C 2.110 176.786 174.600 0.127 0.000 1.019 188 S CA 0.889 59.121 58.200 0.054 0.000 0.982 188 S CB -0.254 63.018 63.200 0.120 0.000 0.789 188 S HN 0.485 nan 8.310 nan 0.000 0.490 189 A N 2.032 124.951 122.820 0.166 0.000 1.972 189 A HA 0.269 4.589 4.320 0.000 0.000 0.219 189 A C 2.524 180.254 177.584 0.243 0.000 1.169 189 A CA 1.616 53.824 52.037 0.285 0.000 0.635 189 A CB -1.407 17.640 19.000 0.078 0.000 0.810 189 A HN 0.878 nan 8.150 nan 0.000 0.446 190 A N 0.511 123.382 122.820 0.085 0.000 1.972 190 A HA -0.229 4.091 4.320 0.000 0.000 0.219 190 A C 2.146 179.718 177.584 -0.019 0.000 1.169 190 A CA 1.658 53.731 52.037 0.059 0.000 0.635 190 A CB -0.684 18.273 19.000 -0.072 0.000 0.810 190 A HN 0.816 nan 8.150 nan 0.000 0.446 191 Q N -1.941 117.735 119.800 -0.206 0.000 2.364 191 Q HA -0.184 4.156 4.340 0.000 0.000 0.209 191 Q C 1.412 177.058 176.000 -0.591 0.000 0.977 191 Q CA 1.630 57.170 55.803 -0.439 0.000 0.885 191 Q CB -0.518 27.858 28.738 -0.603 0.000 0.941 191 Q HN 0.737 nan 8.270 nan 0.000 0.464 192 Y N -0.073 120.146 120.300 -0.134 0.000 2.397 192 Y HA 0.169 4.720 4.550 0.000 0.000 0.292 192 Y C 0.605 176.345 175.900 -0.266 0.000 1.115 192 Y CA -0.293 57.667 58.100 -0.232 0.000 1.208 192 Y CB 0.075 38.376 38.460 -0.265 0.000 1.046 192 Y HN -0.036 nan 8.280 nan 0.000 0.552 193 F N -0.067 119.905 119.950 0.037 0.000 2.444 193 F HA 0.150 4.677 4.527 0.000 0.000 0.331 193 F C 1.161 176.933 175.800 -0.045 0.000 1.167 193 F CA -0.118 57.879 58.000 -0.007 0.000 1.262 193 F CB 0.483 39.448 39.000 -0.059 0.000 1.196 193 F HN -0.371 nan 8.300 nan 0.000 0.583 194 S N 2.535 118.332 115.700 0.161 0.000 3.513 194 S HA 0.411 4.881 4.470 0.000 0.000 0.209 194 S C -0.243 174.385 174.600 0.047 0.000 1.446 194 S CA -0.170 58.068 58.200 0.063 0.000 1.150 194 S CB -1.033 62.196 63.200 0.048 0.000 1.266 194 S HN 0.290 nan 8.310 nan 0.000 0.502 195 I N 2.734 123.322 120.570 0.031 0.000 2.478 195 I HA 0.286 4.456 4.170 0.000 0.000 0.287 195 I C -1.737 174.330 176.117 -0.082 0.000 1.042 195 I CA -2.232 59.063 61.300 -0.009 0.000 1.067 195 I CB 2.635 40.621 38.000 -0.023 0.000 1.233 195 I HN 0.048 nan 8.210 nan 0.000 0.431 196 P HA -0.060 nan 4.420 nan 0.000 0.225 196 P C -0.435 176.522 177.300 -0.571 0.000 1.156 196 P CA 1.176 64.083 63.100 -0.322 0.000 0.787 196 P CB 0.223 31.738 31.700 -0.309 0.000 0.802 197 Y N -0.847 119.444 120.300 -0.015 0.000 2.373 197 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 197 Y C 0.143 175.949 175.900 -0.157 0.000 0.979 197 Y CA -0.551 57.503 58.100 -0.076 0.000 1.080 197 Y CB 1.847 40.251 38.460 -0.093 0.000 1.190 197 Y HN -0.362 nan 8.280 nan 0.000 0.446 198 T N 5.006 119.500 114.554 -0.101 0.000 2.848 198 T HA 0.551 4.901 4.350 0.000 0.000 0.285 198 T C -0.658 173.857 174.700 -0.308 0.000 0.995 198 T CA -0.670 61.298 62.100 -0.220 0.000 0.970 198 T CB 0.774 69.513 68.868 -0.215 0.000 0.976 198 T HN 0.359 nan 8.240 nan 0.000 0.441 199 L N 3.810 124.805 121.223 -0.380 0.000 2.264 199 L HA 0.489 4.829 4.340 0.000 0.000 0.289 199 L C -0.326 176.423 176.870 -0.201 0.000 1.044 199 L CA -0.713 53.909 54.840 -0.363 0.000 0.807 199 L CB 0.762 42.490 42.059 -0.552 0.000 1.192 199 L HN 0.399 nan 8.230 nan 0.000 0.425 200 L N 5.775 126.887 121.223 -0.184 0.000 2.265 200 L HA 0.493 4.833 4.340 0.000 0.000 0.288 200 L C 0.006 176.944 176.870 0.113 0.000 1.058 200 L CA -0.330 54.451 54.840 -0.099 0.000 0.809 200 L CB 0.921 42.808 42.059 -0.287 0.000 1.179 200 L HN 0.563 nan 8.230 nan 0.000 0.429 201 I N 2.408 123.083 120.570 0.175 0.000 2.603 201 I HA 0.721 4.891 4.170 0.000 0.000 0.300 201 I C -2.582 173.769 176.117 0.390 0.000 1.017 201 I CA -2.281 59.197 61.300 0.297 0.000 1.098 201 I CB 2.364 40.574 38.000 0.349 0.000 1.279 201 I HN 0.286 nan 8.210 nan 0.000 0.437 202 P HA 0.160 nan 4.420 nan 0.000 0.284 202 P C -0.957 176.441 177.300 0.164 0.000 1.292 202 P CA -0.579 62.680 63.100 0.266 0.000 0.800 202 P CB 0.670 32.460 31.700 0.151 0.000 1.188 203 N N 0.097 118.513 118.700 -0.472 0.000 2.739 203 N HA 0.155 4.895 4.740 0.000 0.000 0.266 203 N C -1.052 174.422 175.510 -0.061 0.000 1.168 203 N CA 0.296 53.036 53.050 -0.516 0.000 1.055 203 N CB -1.201 36.464 38.487 -1.370 0.000 1.393 203 N HN 0.233 nan 8.380 nan 0.000 0.514 204 S N 3.053 118.863 115.700 0.183 0.000 2.572 204 S HA 0.413 4.883 4.470 0.000 0.000 0.274 204 S C -1.367 173.335 174.600 0.170 0.000 1.150 204 S CA -0.760 57.527 58.200 0.144 0.000 0.944 204 S CB 0.186 63.452 63.200 0.111 0.000 1.071 204 S HN 0.303 nan 8.310 nan 0.000 0.479 205 F N 4.110 124.074 119.950 0.024 0.000 2.411 205 F HA 0.636 5.163 4.527 0.000 0.000 0.355 205 F C 0.987 176.793 175.800 0.011 0.000 1.117 205 F CA 0.086 58.081 58.000 -0.008 0.000 1.139 205 F CB 1.109 40.099 39.000 -0.017 0.000 1.120 205 F HN 0.706 nan 8.300 nan 0.000 0.493 206 G N 2.370 110.793 108.800 -0.629 0.000 3.695 206 G HA2 0.393 4.353 3.960 0.000 0.000 0.277 206 G HA3 0.393 4.353 3.960 0.000 0.000 0.277 206 G C 0.842 175.431 174.900 -0.518 0.000 1.001 206 G CA 0.079 44.955 45.100 -0.374 0.000 0.837 206 G HN 1.454 nan 8.290 nan 0.000 0.492 207 G N -1.010 107.051 108.800 -1.231 0.000 2.194 207 G HA2 0.141 4.101 3.960 0.000 0.000 0.236 207 G HA3 0.141 4.101 3.960 0.000 0.000 0.236 207 G C 0.653 175.446 174.900 -0.179 0.000 0.987 207 G CA 0.402 45.203 45.100 -0.498 0.000 0.635 207 G HN 1.362 nan 8.290 nan 0.000 0.520 211 E N 1.522 121.334 120.200 -0.645 0.000 2.058 211 E HA -0.052 4.298 4.350 0.000 0.000 0.194 211 E C 2.192 178.542 176.600 -0.416 0.000 0.997 211 E CA 1.916 57.732 56.400 -0.975 0.000 0.801 211 E CB -0.207 29.144 29.700 -0.582 0.000 0.746 211 E HN 0.442 nan 8.360 nan 0.000 0.450 212 A N 1.332 124.079 122.820 -0.121 0.000 1.940 212 A HA -0.181 4.139 4.320 0.000 0.000 0.219 212 A C 2.363 180.059 177.584 0.186 0.000 1.176 212 A CA 1.903 54.067 52.037 0.212 0.000 0.631 212 A CB -0.679 18.429 19.000 0.180 0.000 0.814 212 A HN 0.311 nan 8.150 nan 0.000 0.446 213 A N -0.610 122.238 122.820 0.046 0.000 1.897 213 A HA 0.169 4.489 4.320 0.000 0.000 0.215 213 A C 1.902 179.785 177.584 0.497 0.000 1.181 213 A CA 1.554 53.736 52.037 0.241 0.000 0.620 213 A CB -0.593 18.487 19.000 0.134 0.000 0.821 213 A HN 1.013 nan 8.150 nan 0.000 0.443 214 F N -1.445 118.767 119.950 0.436 0.000 2.505 214 F HA 0.213 4.740 4.527 0.000 0.000 0.289 214 F C 1.703 177.833 175.800 0.551 0.000 1.101 214 F CA 0.333 58.641 58.000 0.514 0.000 1.446 214 F CB -0.956 38.347 39.000 0.505 0.000 1.123 214 F HN -0.074 nan 8.300 nan 0.000 0.564 215 V N 2.273 122.460 119.914 0.455 0.000 2.282 215 V HA -0.227 3.893 4.120 0.000 0.000 0.249 215 V C -0.133 176.185 176.094 0.374 0.000 1.057 215 V CA 2.618 65.204 62.300 0.476 0.000 1.032 215 V CB -1.911 30.070 31.823 0.263 0.000 0.645 215 V HN 0.229 nan 8.190 nan 0.000 0.447 216 P HA -0.147 nan 4.420 nan 0.000 0.215 216 P C 1.245 178.635 177.300 0.150 0.000 1.153 216 P CA 1.628 64.808 63.100 0.133 0.000 0.853 216 P CB -0.129 31.535 31.700 -0.060 0.000 0.788 217 W N -2.216 119.280 121.300 0.326 0.000 2.418 217 W HA -0.057 4.603 4.660 0.000 0.000 0.292 217 W C 2.339 178.902 176.519 0.074 0.000 1.213 217 W CA 0.103 57.529 57.345 0.135 0.000 1.283 217 W CB -1.102 28.451 29.460 0.154 0.000 1.119 217 W HN 0.016 nan 8.180 nan 0.000 0.542 218 W N 1.046 122.451 121.300 0.175 0.000 2.381 218 W HA -0.135 4.525 4.660 0.000 0.000 0.301 218 W C 2.045 178.563 176.519 -0.000 0.000 1.205 218 W CA 2.158 59.511 57.345 0.014 0.000 1.285 218 W CB -1.061 28.473 29.460 0.124 0.000 1.133 218 W HN -0.258 nan 8.180 nan 0.000 0.521 219 T N 1.489 116.172 114.554 0.216 0.000 2.746 219 T HA -0.227 4.123 4.350 0.000 0.000 0.267 219 T C 1.782 176.462 174.700 -0.034 0.000 1.039 219 T CA 1.564 63.685 62.100 0.034 0.000 1.142 219 T CB -0.725 68.139 68.868 -0.006 0.000 0.866 219 T HN 0.040 nan 8.240 nan 0.000 0.444 220 L N 1.529 122.679 121.223 -0.121 0.000 2.042 220 L HA 0.003 4.343 4.340 0.000 0.000 0.210 220 L C 2.581 179.353 176.870 -0.164 0.000 1.076 220 L CA 1.927 56.596 54.840 -0.285 0.000 0.749 220 L CB -1.040 40.568 42.059 -0.752 0.000 0.893 220 L HN 0.228 nan 8.230 nan 0.000 0.432 221 A N -0.892 121.900 122.820 -0.046 0.000 1.902 221 A HA -0.232 4.088 4.320 0.000 0.000 0.217 221 A C 2.157 179.727 177.584 -0.023 0.000 1.181 221 A CA 1.808 53.837 52.037 -0.013 0.000 0.623 221 A CB -0.630 18.391 19.000 0.035 0.000 0.818 221 A HN 0.607 nan 8.150 nan 0.000 0.443 222 E N -0.464 119.746 120.200 0.016 0.000 2.051 222 E HA -0.136 4.214 4.350 0.000 0.000 0.192 222 E C 2.017 178.551 176.600 -0.110 0.000 0.991 222 E CA 1.385 57.773 56.400 -0.021 0.000 0.799 222 E CB -0.301 29.389 29.700 -0.016 0.000 0.748 222 E HN 0.381 nan 8.360 nan 0.000 0.449 223 V N 1.386 121.216 119.914 -0.140 0.000 2.261 223 V HA -0.303 3.817 4.120 0.000 0.000 0.246 223 V C 2.330 178.200 176.094 -0.373 0.000 1.047 223 V CA 1.897 64.078 62.300 -0.198 0.000 1.015 223 V CB -0.827 30.935 31.823 -0.101 0.000 0.642 223 V HN 0.348 nan 8.190 nan 0.000 0.446 224 A N -0.596 121.913 122.820 -0.517 0.000 1.873 224 A HA -0.303 4.017 4.320 0.000 0.000 0.218 224 A C 2.570 180.021 177.584 -0.223 0.000 1.193 224 A CA 2.606 54.282 52.037 -0.601 0.000 0.629 224 A CB -1.102 17.717 19.000 -0.302 0.000 0.826 224 A HN 0.484 nan 8.150 nan 0.000 0.447 225 S N -0.020 115.594 115.700 -0.143 0.000 2.383 225 S HA -0.190 4.280 4.470 0.000 0.000 0.229 225 S C 2.270 176.805 174.600 -0.108 0.000 1.030 225 S CA 2.191 60.346 58.200 -0.075 0.000 1.002 225 S CB -0.588 62.586 63.200 -0.042 0.000 0.829 225 S HN 0.956 nan 8.310 nan 0.000 0.467 226 S N -0.200 115.374 115.700 -0.210 0.000 2.442 226 S HA -0.105 4.365 4.470 0.000 0.000 0.236 226 S C 0.921 175.285 174.600 -0.392 0.000 1.007 226 S CA 1.126 59.142 58.200 -0.307 0.000 0.965 226 S CB -0.702 62.254 63.200 -0.407 0.000 0.773 226 S HN 0.815 nan 8.310 nan 0.000 0.504 227 H N 0.515 119.571 119.070 -0.024 0.000 2.488 227 H HA 0.500 5.056 4.556 0.000 0.000 0.294 227 H C 1.315 176.682 175.328 0.066 0.000 1.088 227 H CA -0.059 56.021 56.048 0.053 0.000 1.086 227 H CB 0.146 30.000 29.762 0.154 0.000 1.569 227 H HN 0.473 nan 8.280 nan 0.000 0.548 228 G N 1.559 110.412 108.800 0.089 0.000 2.176 228 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 228 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 228 G C 0.198 175.153 174.900 0.092 0.000 1.024 228 G CA 0.115 45.263 45.100 0.080 0.000 0.755 228 G HN 0.510 nan 8.290 nan 0.000 0.507 229 R N 0.260 120.814 120.500 0.090 0.000 2.435 229 R HA 0.415 4.755 4.340 0.000 0.000 0.308 229 R C -0.600 175.732 176.300 0.053 0.000 0.975 229 R CA -0.760 55.400 56.100 0.101 0.000 0.867 229 R CB 0.663 31.077 30.300 0.190 0.000 1.171 229 R HN 0.050 nan 8.270 nan 0.000 0.470 230 E N 5.761 125.991 120.200 0.049 0.000 1.892 230 E HA -0.017 4.333 4.350 0.000 0.000 0.271 230 E C 0.648 177.271 176.600 0.039 0.000 1.146 230 E CA -0.085 56.335 56.400 0.034 0.000 1.096 230 E CB 0.918 30.637 29.700 0.032 0.000 1.155 230 E HN 0.545 nan 8.360 nan 0.000 0.458 231 L N 1.513 122.760 121.223 0.040 0.000 2.109 231 L HA 0.029 4.369 4.340 0.000 0.000 0.207 231 L C 0.898 177.786 176.870 0.030 0.000 1.086 231 L CA 1.904 56.776 54.840 0.053 0.000 0.760 231 L CB -0.370 41.729 42.059 0.066 0.000 0.910 231 L HN 0.587 nan 8.230 nan 0.000 0.437 232 G N -1.435 107.371 108.800 0.009 0.000 2.758 232 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 232 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 232 G C -0.554 174.315 174.900 -0.052 0.000 1.389 232 G CA -0.528 44.560 45.100 -0.020 0.000 0.845 232 G HN 0.275 nan 8.290 nan 0.000 0.572 233 V N 2.660 122.473 119.914 -0.168 0.000 2.387 233 V HA 0.236 4.356 4.120 0.000 0.000 0.260 233 V C 1.592 177.574 176.094 -0.186 0.000 1.054 233 V CA -0.113 62.010 62.300 -0.295 0.000 0.967 233 V CB 1.098 32.302 31.823 -1.031 0.000 1.036 233 V HN 0.689 nan 8.190 nan 0.000 0.481 234 R N 3.031 123.469 120.500 -0.103 0.000 2.319 234 R HA 0.130 4.470 4.340 0.000 0.000 0.204 234 R C 0.100 176.103 176.300 -0.496 0.000 0.954 234 R CA 0.317 56.264 56.100 -0.255 0.000 1.066 234 R CB 0.084 30.254 30.300 -0.218 0.000 0.991 234 R HN 0.696 nan 8.270 nan 0.000 0.486 235 V N -3.473 116.201 119.914 -0.399 0.000 2.962 235 V HA 0.637 4.757 4.120 0.000 0.000 0.313 235 V C -0.325 175.812 176.094 0.071 0.000 1.099 235 V CA -0.921 61.210 62.300 -0.282 0.000 0.971 235 V CB 2.638 34.205 31.823 -0.427 0.000 1.028 235 V HN -0.107 nan 8.190 nan 0.000 0.430 236 S N 1.925 117.705 115.700 0.133 0.000 2.473 236 S HA 0.919 5.389 4.470 0.000 0.000 0.307 236 S C -0.184 174.548 174.600 0.220 0.000 1.094 236 S CA -0.035 58.297 58.200 0.219 0.000 1.070 236 S CB 1.416 64.760 63.200 0.241 0.000 1.019 236 S HN 1.703 nan 8.310 nan 0.000 0.480 237 A N 3.441 126.402 122.820 0.234 0.000 2.476 237 A HA 0.743 5.063 4.320 0.000 0.000 0.280 237 A C -1.415 176.276 177.584 0.179 0.000 1.081 237 A CA -0.485 51.708 52.037 0.261 0.000 0.753 237 A CB 0.413 19.663 19.000 0.417 0.000 1.248 237 A HN 0.642 nan 8.150 nan 0.000 0.424 238 L N 1.091 122.354 121.223 0.066 0.000 2.370 238 L HA 0.755 5.095 4.340 0.000 0.000 0.266 238 L C -0.044 176.801 176.870 -0.043 0.000 1.002 238 L CA -0.302 54.509 54.840 -0.049 0.000 0.818 238 L CB 2.760 44.672 42.059 -0.244 0.000 1.325 238 L HN 0.586 nan 8.230 nan 0.000 0.418 239 T N 2.754 117.286 114.554 -0.038 0.000 2.815 239 T HA 0.618 4.968 4.350 0.000 0.000 0.289 239 T C -0.659 174.015 174.700 -0.043 0.000 1.000 239 T CA -0.401 61.694 62.100 -0.008 0.000 0.958 239 T CB 0.844 69.681 68.868 -0.051 0.000 0.944 239 T HN 0.087 nan 8.240 nan 0.000 0.442 240 L N 3.799 124.978 121.223 -0.074 0.000 2.264 240 L HA 0.369 4.709 4.340 0.000 0.000 0.289 240 L C 0.581 177.412 176.870 -0.064 0.000 1.044 240 L CA -0.182 54.576 54.840 -0.137 0.000 0.807 240 L CB 0.783 42.747 42.059 -0.157 0.000 1.192 240 L HN 0.511 nan 8.230 nan 0.000 0.425 241 E N 5.547 125.627 120.200 -0.200 0.000 2.103 241 E HA 0.235 4.585 4.350 0.000 0.000 0.254 241 E C -0.549 175.951 176.600 -0.167 0.000 0.940 241 E CA -0.174 56.079 56.400 -0.246 0.000 0.771 241 E CB 1.024 30.268 29.700 -0.760 0.000 1.153 241 E HN 0.494 nan 8.360 nan 0.000 0.428 242 L N 2.641 123.841 121.223 -0.039 0.000 2.466 242 L HA 0.236 4.576 4.340 0.000 0.000 0.248 242 L C 1.122 178.005 176.870 0.022 0.000 1.240 242 L CA -0.189 54.648 54.840 -0.005 0.000 1.180 242 L CB -0.542 41.522 42.059 0.007 0.000 1.413 242 L HN 0.705 nan 8.230 nan 0.000 0.406 243 G N 1.294 110.119 108.800 0.041 0.000 2.525 243 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 243 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 243 G C -0.167 174.758 174.900 0.042 0.000 1.238 243 G CA -0.355 44.775 45.100 0.050 0.000 0.926 243 G HN 0.412 nan 8.290 nan 0.000 0.574 244 S N 1.129 116.838 115.700 0.015 0.000 2.616 244 S HA 0.536 5.006 4.470 0.000 0.000 0.277 244 S C 0.722 175.323 174.600 0.003 0.000 1.234 244 S CA 0.231 58.427 58.200 -0.006 0.000 1.028 244 S CB 1.419 64.594 63.200 -0.041 0.000 0.988 244 S HN 0.876 nan 8.310 nan 0.000 0.522 245 Q N 1.090 120.893 119.800 0.004 0.000 2.407 245 Q HA 0.296 4.636 4.340 0.000 0.000 0.214 245 Q C -0.787 175.209 176.000 -0.006 0.000 1.043 245 Q CA -0.524 55.282 55.803 0.006 0.000 0.983 245 Q CB 0.170 28.921 28.738 0.020 0.000 1.211 245 Q HN 0.499 nan 8.270 nan 0.000 0.564 246 E N -0.338 119.848 120.200 -0.024 0.000 2.297 246 E HA -0.243 4.107 4.350 0.000 0.000 0.228 246 E C -0.902 175.687 176.600 -0.018 0.000 1.213 246 E CA 1.278 57.660 56.400 -0.029 0.000 0.712 246 E CB -1.218 28.481 29.700 -0.002 0.000 1.202 246 E HN 0.686 nan 8.360 nan 0.000 0.376 247 R N 0.465 120.954 120.500 -0.019 0.000 2.522 247 R HA 0.422 4.762 4.340 0.000 0.000 0.273 247 R C -1.283 175.010 176.300 -0.012 0.000 1.133 247 R CA -0.660 55.433 56.100 -0.012 0.000 0.969 247 R CB 0.977 31.273 30.300 -0.007 0.000 1.235 247 R HN -0.008 nan 8.270 nan 0.000 0.433 248 I N 3.603 124.166 120.570 -0.012 0.000 2.418 248 I HA 0.332 4.502 4.170 0.000 0.000 0.287 248 I C -0.987 175.131 176.117 0.000 0.000 1.008 248 I CA -0.441 60.853 61.300 -0.010 0.000 1.104 248 I CB 1.767 39.753 38.000 -0.024 0.000 1.264 248 I HN 0.665 nan 8.210 nan 0.000 0.438 249 D N 7.080 127.487 120.400 0.012 0.000 2.402 249 D HA 0.298 4.938 4.640 0.000 0.000 0.252 249 D C 0.669 176.989 176.300 0.033 0.000 1.294 249 D CA -0.373 53.638 54.000 0.019 0.000 0.948 249 D CB 1.353 42.163 40.800 0.017 0.000 1.202 249 D HN 0.347 nan 8.370 nan 0.000 0.561 250 L N 2.039 123.287 121.223 0.042 0.000 2.056 250 L HA -0.096 4.244 4.340 0.000 0.000 0.207 250 L C 1.545 178.451 176.870 0.060 0.000 1.078 250 L CA 0.871 55.755 54.840 0.073 0.000 0.749 250 L CB -0.040 42.076 42.059 0.094 0.000 0.901 250 L HN 0.332 nan 8.230 nan 0.000 0.433 251 D N -0.213 120.212 120.400 0.041 0.000 2.144 251 D HA -0.199 4.441 4.640 0.000 0.000 0.200 251 D C 1.768 178.085 176.300 0.028 0.000 0.978 251 D CA 1.280 55.298 54.000 0.030 0.000 0.833 251 D CB -0.167 40.647 40.800 0.023 0.000 0.961 251 D HN 0.263 nan 8.370 nan 0.000 0.470 252 D N 0.233 120.650 120.400 0.029 0.000 2.144 252 D HA -0.043 4.597 4.640 0.000 0.000 0.200 252 D C 1.958 178.278 176.300 0.034 0.000 0.978 252 D CA 1.320 55.338 54.000 0.029 0.000 0.833 252 D CB -0.075 40.741 40.800 0.026 0.000 0.961 252 D HN 0.068 nan 8.370 nan 0.000 0.470 253 A N 0.179 123.023 122.820 0.040 0.000 1.940 253 A HA -0.147 4.173 4.320 0.000 0.000 0.219 253 A C 2.133 179.741 177.584 0.041 0.000 1.176 253 A CA 1.353 53.418 52.037 0.046 0.000 0.631 253 A CB -0.872 18.167 19.000 0.065 0.000 0.814 253 A HN 0.383 nan 8.150 nan 0.000 0.446 254 L N 0.171 121.414 121.223 0.033 0.000 2.042 254 L HA -0.180 4.160 4.340 0.000 0.000 0.210 254 L C 2.290 179.174 176.870 0.023 0.000 1.076 254 L CA 2.768 57.619 54.840 0.018 0.000 0.749 254 L CB -0.758 41.306 42.059 0.009 0.000 0.893 254 L HN 0.631 nan 8.230 nan 0.000 0.432 255 E N -0.830 119.386 120.200 0.026 0.000 2.058 255 E HA -0.259 4.091 4.350 0.000 0.000 0.194 255 E C 1.754 178.379 176.600 0.042 0.000 0.997 255 E CA 1.653 58.070 56.400 0.029 0.000 0.801 255 E CB -0.100 29.616 29.700 0.026 0.000 0.746 255 E HN 0.548 nan 8.360 nan 0.000 0.450 256 D N 0.370 120.799 120.400 0.048 0.000 2.104 256 D HA -0.194 4.446 4.640 0.000 0.000 0.194 256 D C 1.902 178.250 176.300 0.080 0.000 0.994 256 D CA 1.561 55.602 54.000 0.067 0.000 0.830 256 D CB -0.524 40.310 40.800 0.056 0.000 0.959 256 D HN 0.354 nan 8.370 nan 0.000 0.452 257 A N 1.095 123.948 122.820 0.057 0.000 1.908 257 A HA -0.231 4.089 4.320 0.000 0.000 0.218 257 A C 2.087 179.698 177.584 0.045 0.000 1.181 257 A CA 1.659 53.724 52.037 0.048 0.000 0.627 257 A CB -0.584 18.429 19.000 0.022 0.000 0.818 257 A HN 0.239 nan 8.150 nan 0.000 0.445 258 E N -0.791 119.432 120.200 0.039 0.000 2.106 258 E HA -0.098 4.252 4.350 0.000 0.000 0.192 258 E C 2.152 178.763 176.600 0.018 0.000 0.984 258 E CA 0.682 57.101 56.400 0.031 0.000 0.806 258 E CB -0.349 29.368 29.700 0.029 0.000 0.750 258 E HN 0.623 nan 8.360 nan 0.000 0.458 259 G N 1.466 110.291 108.800 0.041 0.000 2.421 259 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 259 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 259 G C 1.606 176.495 174.900 -0.018 0.000 1.171 259 G CA 0.613 45.735 45.100 0.038 0.000 0.775 259 G HN 0.110 nan 8.290 nan 0.000 0.543 260 I N 0.453 121.077 120.570 0.089 0.000 2.163 260 I HA -0.188 3.982 4.170 0.000 0.000 0.243 260 I C 2.695 178.799 176.117 -0.020 0.000 1.085 260 I CA 0.864 62.225 61.300 0.101 0.000 1.347 260 I CB -0.201 37.910 38.000 0.186 0.000 1.044 260 I HN 0.119 nan 8.210 nan 0.000 0.408 261 L N 0.213 121.412 121.223 -0.041 0.000 2.191 261 L HA -0.183 4.157 4.340 0.000 0.000 0.212 261 L C 2.760 179.528 176.870 -0.170 0.000 1.103 261 L CA 1.075 55.841 54.840 -0.124 0.000 0.769 261 L CB -0.679 41.309 42.059 -0.119 0.000 0.908 261 L HN 0.253 nan 8.230 nan 0.000 0.438 262 A N -0.627 122.121 122.820 -0.121 0.000 1.898 262 A HA -0.275 4.045 4.320 0.000 0.000 0.216 262 A C 2.188 179.676 177.584 -0.160 0.000 1.181 262 A CA 1.445 53.422 52.037 -0.100 0.000 0.620 262 A CB -0.802 18.190 19.000 -0.012 0.000 0.819 262 A HN 0.453 nan 8.150 nan 0.000 0.442 263 Y N 0.680 120.761 120.300 -0.364 0.000 2.145 263 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 263 Y C 1.957 177.681 175.900 -0.293 0.000 1.145 263 Y CA 1.804 59.636 58.100 -0.447 0.000 1.148 263 Y CB -0.300 37.678 38.460 -0.804 0.000 0.981 263 Y HN 0.209 nan 8.280 nan 0.000 0.507 264 L N -0.995 120.051 121.223 -0.294 0.000 2.083 264 L HA -0.214 4.126 4.340 0.000 0.000 0.209 264 L C 2.776 179.423 176.870 -0.371 0.000 1.083 264 L CA 1.603 56.246 54.840 -0.328 0.000 0.752 264 L CB -0.907 41.039 42.059 -0.188 0.000 0.899 264 L HN 0.256 nan 8.230 nan 0.000 0.433 265 S N -0.502 114.996 115.700 -0.337 0.000 2.356 265 S HA -0.285 4.185 4.470 0.000 0.000 0.223 265 S C 2.101 176.505 174.600 -0.327 0.000 1.032 265 S CA 1.636 59.650 58.200 -0.310 0.000 1.005 265 S CB -0.314 62.726 63.200 -0.267 0.000 0.867 265 S HN 0.652 nan 8.310 nan 0.000 0.449 266 H N 1.236 120.004 119.070 -0.502 0.000 2.390 266 H HA 0.030 4.586 4.556 0.000 0.000 0.298 266 H C 1.913 176.913 175.328 -0.547 0.000 1.106 266 H CA 1.978 57.652 56.048 -0.625 0.000 1.297 266 H CB -0.087 28.966 29.762 -1.182 0.000 1.375 266 H HN 0.179 nan 8.280 nan 0.000 0.509 267 R N -0.092 119.900 120.500 -0.847 0.000 2.313 267 R HA 0.157 4.497 4.340 0.000 0.000 0.199 267 R C 1.182 177.209 176.300 -0.455 0.000 0.958 267 R CA 0.681 56.336 56.100 -0.742 0.000 1.047 267 R CB -0.385 29.485 30.300 -0.718 0.000 0.955 267 R HN 0.640 nan 8.270 nan 0.000 0.481 268 G N 0.405 108.977 108.800 -0.381 0.000 2.147 268 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 268 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 268 G C 0.815 175.593 174.900 -0.204 0.000 1.005 268 G CA 0.397 45.343 45.100 -0.257 0.000 0.713 268 G HN 0.219 nan 8.290 nan 0.000 0.515 269 V N 0.390 120.170 119.914 -0.223 0.000 2.488 269 V HA 0.155 4.275 4.120 0.000 0.000 0.246 269 V C 1.661 177.668 176.094 -0.146 0.000 1.046 269 V CA 1.976 64.179 62.300 -0.163 0.000 1.053 269 V CB -0.293 31.434 31.823 -0.159 0.000 0.679 269 V HN 0.778 nan 8.190 nan 0.000 0.458 270 I N -2.896 117.557 120.570 -0.195 0.000 2.530 270 I HA 0.752 4.922 4.170 0.000 0.000 0.297 270 I C 1.038 177.054 176.117 -0.167 0.000 1.011 270 I CA -0.547 60.639 61.300 -0.189 0.000 1.107 270 I CB 1.922 39.723 38.000 -0.333 0.000 1.285 270 I HN -0.068 nan 8.210 nan 0.000 0.436 271 A N 3.668 126.429 122.820 -0.099 0.000 1.929 271 A HA 0.020 4.340 4.320 0.000 0.000 0.216 271 A C 0.956 178.496 177.584 -0.074 0.000 1.176 271 A CA 0.876 52.869 52.037 -0.073 0.000 0.628 271 A CB -0.671 18.311 19.000 -0.029 0.000 0.816 271 A HN 0.864 nan 8.150 nan 0.000 0.444 272 E N 0.655 120.816 120.200 -0.064 0.000 2.415 272 E HA 0.279 4.630 4.350 0.000 0.000 0.262 272 E C -0.308 176.226 176.600 -0.109 0.000 1.038 272 E CA 0.345 56.721 56.400 -0.041 0.000 0.921 272 E CB 0.310 30.054 29.700 0.074 0.000 0.950 272 E HN 0.178 nan 8.360 nan 0.000 0.438 273 T N 2.256 116.773 114.554 -0.061 0.000 2.738 273 T HA 0.282 4.632 4.350 0.000 0.000 0.294 273 T C -0.527 174.137 174.700 -0.060 0.000 0.914 273 T CA -0.468 61.592 62.100 -0.068 0.000 1.052 273 T CB 0.085 68.932 68.868 -0.036 0.000 0.897 273 T HN 0.089 nan 8.240 nan 0.000 0.522 274 V N 6.286 126.137 119.914 -0.104 0.000 2.334 274 V HA 0.354 4.474 4.120 0.000 0.000 0.281 274 V C 0.225 176.291 176.094 -0.046 0.000 1.016 274 V CA -0.843 61.411 62.300 -0.077 0.000 0.832 274 V CB 0.991 32.722 31.823 -0.154 0.000 0.999 274 V HN 0.758 nan 8.190 nan 0.000 0.439 275 L N 7.479 128.696 121.223 -0.011 0.000 2.395 275 L HA 0.454 4.794 4.340 0.000 0.000 0.269 275 L C -1.669 175.209 176.870 0.014 0.000 1.133 275 L CA -1.536 53.311 54.840 0.012 0.000 0.812 275 L CB 0.985 43.048 42.059 0.007 0.000 1.125 275 L HN 0.424 nan 8.230 nan 0.000 0.452 276 P HA 0.071 nan 4.420 nan 0.000 0.274 276 P C -1.104 176.180 177.300 -0.028 0.000 1.246 276 P CA -0.608 62.492 63.100 0.000 0.000 0.795 276 P CB 0.776 32.455 31.700 -0.035 0.000 1.006 277 K N 2.043 122.423 120.400 -0.034 0.000 2.322 277 K HA 0.241 4.561 4.320 0.000 0.000 0.283 277 K C -1.697 174.868 176.600 -0.059 0.000 1.042 277 K CA -1.412 54.854 56.287 -0.035 0.000 0.958 277 K CB -0.147 32.340 32.500 -0.023 0.000 0.984 277 K HN 0.342 nan 8.250 nan 0.000 0.473 281 R N 1.871 121.970 120.500 -0.668 0.000 2.621 281 R HA 0.581 4.921 4.340 0.000 0.000 0.292 281 R C -0.890 174.878 176.300 -0.887 0.000 0.969 281 R CA -0.821 54.907 56.100 -0.620 0.000 0.887 281 R CB 1.574 31.652 30.300 -0.370 0.000 1.180 281 R HN 0.474 nan 8.270 nan 0.000 0.450 282 Y N -0.478 119.596 120.300 -0.376 0.000 2.562 282 Y HA 0.730 5.280 4.550 0.000 0.000 0.343 282 Y C 0.751 176.424 175.900 -0.378 0.000 1.025 282 Y CA -0.861 57.045 58.100 -0.324 0.000 1.082 282 Y CB 2.495 40.816 38.460 -0.232 0.000 1.264 282 Y HN 0.707 nan 8.280 nan 0.000 0.478 283 G N -0.582 107.922 108.800 -0.493 0.000 2.658 283 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 283 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 283 G C -1.922 172.305 174.900 -1.121 0.000 1.320 283 G CA -0.891 43.716 45.100 -0.823 0.000 0.933 283 G HN 0.907 nan 8.290 nan 0.000 0.476 284 C N 0.041 118.883 119.300 -0.764 0.000 3.113 284 C HA 0.688 5.148 4.460 0.000 0.000 0.376 284 C C -1.397 173.452 174.990 -0.235 0.000 1.077 284 C CA -1.295 57.496 59.018 -0.379 0.000 1.253 284 C CB -0.137 27.470 27.740 -0.221 0.000 1.637 284 C HN 0.551 nan 8.230 nan 0.000 0.535 285 F N 4.408 124.472 119.950 0.192 0.000 2.443 285 F HA 0.335 4.862 4.527 0.000 0.000 0.353 285 F C 1.235 177.113 175.800 0.130 0.000 1.101 285 F CA -0.218 57.887 58.000 0.175 0.000 1.226 285 F CB 0.865 39.984 39.000 0.198 0.000 1.140 285 F HN 0.691 nan 8.300 nan 0.000 0.557 286 L N 4.011 125.403 121.223 0.281 0.000 2.051 286 L HA -0.274 4.066 4.340 0.000 0.000 0.214 286 L C 2.459 179.493 176.870 0.274 0.000 1.076 286 L CA 2.015 57.007 54.840 0.254 0.000 0.758 286 L CB -0.755 41.470 42.059 0.276 0.000 0.890 286 L HN 0.723 nan 8.230 nan 0.000 0.433 287 K N -1.704 118.850 120.400 0.258 0.000 2.281 287 K HA -0.161 4.159 4.320 0.000 0.000 0.203 287 K C 1.102 177.818 176.600 0.194 0.000 1.046 287 K CA 1.693 58.100 56.287 0.201 0.000 0.938 287 K CB -0.541 32.053 32.500 0.158 0.000 0.737 287 K HN 0.366 nan 8.250 nan 0.000 0.458 288 N N -0.060 118.775 118.700 0.226 0.000 2.322 288 N HA -0.039 4.701 4.740 0.000 0.000 0.194 288 N C -0.935 174.708 175.510 0.222 0.000 1.126 288 N CA 0.053 53.221 53.050 0.198 0.000 0.845 288 N CB 0.102 38.714 38.487 0.208 0.000 0.976 288 N HN 0.208 nan 8.380 nan 0.000 0.475 289 Y N 2.628 122.973 120.300 0.074 0.000 2.383 289 Y HA 0.297 4.847 4.550 0.000 0.000 0.344 289 Y C -0.175 175.760 175.900 0.058 0.000 0.986 289 Y CA -0.946 57.179 58.100 0.041 0.000 1.175 289 Y CB 0.232 38.719 38.460 0.044 0.000 1.152 289 Y HN -0.200 nan 8.280 nan 0.000 0.511 290 R N 4.698 125.184 120.500 -0.023 0.000 2.664 290 R HA 0.442 4.782 4.340 0.000 0.000 0.286 290 R C -0.812 175.389 176.300 -0.165 0.000 0.967 290 R CA -1.071 54.994 56.100 -0.058 0.000 0.933 290 R CB 1.436 31.754 30.300 0.030 0.000 1.146 290 R HN 0.638 nan 8.270 nan 0.000 0.468 291 K N 1.538 121.873 120.400 -0.109 0.000 2.213 291 K HA 0.340 4.660 4.320 0.000 0.000 0.270 291 K C -0.804 175.705 176.600 -0.153 0.000 1.002 291 K CA -0.395 55.781 56.287 -0.184 0.000 0.868 291 K CB 1.254 33.632 32.500 -0.203 0.000 1.093 291 K HN 0.332 nan 8.250 nan 0.000 0.454 292 F N 3.540 123.317 119.950 -0.289 0.000 2.388 292 F HA 0.275 4.802 4.527 0.000 0.000 0.358 292 F C -0.422 175.202 175.800 -0.293 0.000 1.122 292 F CA -0.513 57.376 58.000 -0.185 0.000 1.056 292 F CB 0.555 39.522 39.000 -0.054 0.000 1.155 292 F HN 0.559 nan 8.300 nan 0.000 0.461 293 H N 3.632 122.387 119.070 -0.524 0.000 2.502 293 H HA 0.618 5.174 4.556 0.000 0.000 0.338 293 H C -0.168 174.865 175.328 -0.492 0.000 1.155 293 H CA -0.624 55.203 56.048 -0.370 0.000 1.237 293 H CB 1.376 30.981 29.762 -0.261 0.000 1.534 293 H HN 0.757 nan 8.280 nan 0.000 0.523 294 A N 3.630 126.375 122.820 -0.126 0.000 2.522 294 A HA 0.078 4.398 4.320 0.000 0.000 0.256 294 A C -1.394 176.119 177.584 -0.118 0.000 1.086 294 A CA -0.876 51.105 52.037 -0.093 0.000 0.763 294 A CB -0.104 18.873 19.000 -0.039 0.000 1.024 294 A HN 0.683 nan 8.150 nan 0.000 0.502 295 P HA 0.034 nan 4.420 nan 0.000 0.236 295 P C 0.145 177.419 177.300 -0.043 0.000 1.177 295 P CA 0.979 64.023 63.100 -0.092 0.000 0.773 295 P CB 0.277 31.936 31.700 -0.068 0.000 0.878 296 K N -0.755 119.632 120.400 -0.022 0.000 2.556 296 K HA 0.598 4.918 4.320 0.000 0.000 0.274 296 K C -1.166 175.438 176.600 0.006 0.000 0.966 296 K CA -0.858 55.426 56.287 -0.006 0.000 0.865 296 K CB 2.365 34.866 32.500 0.002 0.000 1.444 296 K HN -0.177 nan 8.250 nan 0.000 0.433 297 A N 0.863 123.696 122.820 0.021 0.000 2.313 297 A HA 0.785 5.105 4.320 0.000 0.000 0.261 297 A C 0.282 177.884 177.584 0.030 0.000 1.090 297 A CA 0.638 52.700 52.037 0.043 0.000 0.807 297 A CB 0.303 19.355 19.000 0.085 0.000 1.055 297 A HN 0.988 nan 8.150 nan 0.000 0.492 301 E N 3.346 123.368 120.200 -0.297 0.000 2.113 301 E HA 0.527 4.877 4.350 0.000 0.000 0.273 301 E C -1.521 174.909 176.600 -0.284 0.000 0.924 301 E CA -0.642 55.642 56.400 -0.193 0.000 0.764 301 E CB 0.960 30.615 29.700 -0.075 0.000 1.104 301 E HN 0.621 nan 8.360 nan 0.000 0.406 302 Y N 4.379 124.632 120.300 -0.079 0.000 2.436 302 Y HA 0.081 4.631 4.550 0.000 0.000 0.336 302 Y C 0.920 176.808 175.900 -0.020 0.000 1.049 302 Y CA 0.007 58.039 58.100 -0.114 0.000 1.294 302 Y CB 0.725 38.893 38.460 -0.486 0.000 1.179 302 Y HN 0.582 nan 8.280 nan 0.000 0.520 303 L N 2.061 123.355 121.223 0.118 0.000 2.467 303 L HA 0.284 4.624 4.340 0.000 0.000 0.213 303 L C 1.457 178.372 176.870 0.075 0.000 1.053 303 L CA 0.102 54.979 54.840 0.062 0.000 0.847 303 L CB -0.038 42.018 42.059 -0.005 0.000 1.075 303 L HN 0.748 nan 8.230 nan 0.000 0.479 304 G N 2.186 111.036 108.800 0.084 0.000 2.356 304 G HA2 0.139 4.099 3.960 0.000 0.000 0.273 304 G HA3 0.139 4.099 3.960 0.000 0.000 0.273 304 G C -0.208 174.823 174.900 0.218 0.000 1.213 304 G CA -0.253 44.869 45.100 0.037 0.000 0.955 304 G HN -0.108 nan 8.290 nan 0.000 0.454 305 K N 1.871 122.350 120.400 0.131 0.000 2.249 305 K HA 0.197 4.517 4.320 0.000 0.000 0.280 305 K C 0.713 177.395 176.600 0.137 0.000 1.033 305 K CA -0.506 55.870 56.287 0.148 0.000 0.946 305 K CB 1.830 34.380 32.500 0.085 0.000 1.005 305 K HN 0.430 nan 8.250 nan 0.000 0.469 306 V N -0.870 119.131 119.914 0.145 0.000 2.740 306 V HA 0.366 4.486 4.120 0.000 0.000 0.303 306 V C 1.193 177.310 176.094 0.039 0.000 1.054 306 V CA 0.395 62.747 62.300 0.086 0.000 1.106 306 V CB 0.164 32.009 31.823 0.037 0.000 0.957 306 V HN 0.990 nan 8.190 nan 0.000 0.486 307 G N 2.466 111.245 108.800 -0.034 0.000 2.162 307 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 307 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 307 G C -0.022 174.899 174.900 0.034 0.000 0.976 307 G CA 0.043 45.136 45.100 -0.012 0.000 0.655 307 G HN 1.485 nan 8.290 nan 0.000 0.533 308 V N 1.671 121.567 119.914 -0.030 0.000 2.357 308 V HA 0.466 4.586 4.120 0.000 0.000 0.284 308 V C -1.193 174.850 176.094 -0.085 0.000 1.018 308 V CA -1.562 60.727 62.300 -0.018 0.000 0.841 308 V CB 1.704 33.529 31.823 0.003 0.000 0.991 308 V HN 0.110 nan 8.190 nan 0.000 0.437 312 A N 1.242 124.017 122.820 -0.075 0.000 2.565 312 A HA 0.276 4.596 4.320 0.000 0.000 0.237 312 A C 1.140 178.683 177.584 -0.067 0.000 1.053 312 A CA 1.861 53.854 52.037 -0.072 0.000 0.755 312 A CB -0.691 18.283 19.000 -0.044 0.000 0.980 312 A HN 1.405 nan 8.150 nan 0.000 0.506 313 T N -0.980 113.528 114.554 -0.078 0.000 6.445 313 T HA -0.180 4.170 4.350 0.000 0.000 0.280 313 T C -0.044 174.608 174.700 -0.079 0.000 2.174 313 T CA 1.057 63.117 62.100 -0.066 0.000 3.648 313 T CB -2.430 66.412 68.868 -0.043 0.000 1.091 313 T HN 0.772 nan 8.240 nan 0.000 1.002 314 D N 3.986 124.327 120.400 -0.098 0.000 2.382 314 D HA 0.474 5.114 4.640 0.000 0.000 0.240 314 D C -2.405 173.821 176.300 -0.122 0.000 1.146 314 D CA -1.392 52.549 54.000 -0.099 0.000 0.897 314 D CB 0.640 41.378 40.800 -0.103 0.000 1.197 314 D HN 0.312 nan 8.370 nan 0.000 0.432 315 P HA 0.050 nan 4.420 nan 0.000 0.271 315 P C 0.169 177.380 177.300 -0.149 0.000 1.220 315 P CA -0.232 62.803 63.100 -0.107 0.000 0.768 315 P CB 0.800 32.458 31.700 -0.070 0.000 0.848 316 L N 5.745 126.847 121.223 -0.202 0.000 2.349 316 L HA 0.223 4.563 4.340 0.000 0.000 0.200 316 L C 0.266 177.056 176.870 -0.134 0.000 1.064 316 L CA 1.207 55.870 54.840 -0.295 0.000 0.821 316 L CB 0.388 42.125 42.059 -0.536 0.000 1.027 316 L HN 0.258 nan 8.230 nan 0.000 0.476 317 V N -2.901 116.954 119.914 -0.099 0.000 3.147 317 V HA 0.604 4.724 4.120 0.000 0.000 0.306 317 V C -1.296 174.750 176.094 -0.080 0.000 1.209 317 V CA -1.042 61.206 62.300 -0.087 0.000 1.023 317 V CB 1.632 33.383 31.823 -0.120 0.000 1.059 317 V HN 0.127 nan 8.190 nan 0.000 0.435 318 N N 2.174 120.820 118.700 -0.091 0.000 2.438 318 N HA 0.630 5.370 4.740 0.000 0.000 0.282 318 N C -1.061 174.404 175.510 -0.076 0.000 1.037 318 N CA -0.178 52.834 53.050 -0.064 0.000 0.942 318 N CB 1.818 40.276 38.487 -0.048 0.000 1.136 318 N HN 0.825 nan 8.380 nan 0.000 0.481 319 L N 3.130 124.327 121.223 -0.044 0.000 2.280 319 L HA 0.469 4.809 4.340 0.000 0.000 0.287 319 L C -1.195 175.666 176.870 -0.016 0.000 1.023 319 L CA -0.719 54.101 54.840 -0.033 0.000 0.819 319 L CB 0.901 42.953 42.059 -0.010 0.000 1.212 319 L HN 0.378 nan 8.230 nan 0.000 0.420 320 L N 5.821 127.036 121.223 -0.013 0.000 2.296 320 L HA 0.638 4.979 4.340 0.000 0.000 0.286 320 L C -0.774 176.108 176.870 0.020 0.000 1.023 320 L CA -0.082 54.763 54.840 0.008 0.000 0.812 320 L CB 0.825 42.888 42.059 0.006 0.000 1.223 320 L HN 0.505 nan 8.230 nan 0.000 0.421 321 R N 6.391 126.913 120.500 0.036 0.000 2.513 321 R HA 0.263 4.603 4.340 0.000 0.000 0.283 321 R C 0.370 176.713 176.300 0.071 0.000 1.535 321 R CA -0.574 55.552 56.100 0.043 0.000 1.315 321 R CB 1.098 31.418 30.300 0.033 0.000 1.163 321 R HN 0.689 nan 8.270 nan 0.000 0.573 322 L N 1.607 122.869 121.223 0.065 0.000 2.191 322 L HA -0.171 4.169 4.340 0.000 0.000 0.212 322 L C 1.698 178.617 176.870 0.083 0.000 1.103 322 L CA 1.869 56.755 54.840 0.076 0.000 0.769 322 L CB -0.427 41.648 42.059 0.026 0.000 0.908 322 L HN 0.537 nan 8.230 nan 0.000 0.438 323 D N -0.546 119.890 120.400 0.060 0.000 2.350 323 D HA -0.190 4.450 4.640 0.000 0.000 0.216 323 D C 1.558 177.896 176.300 0.064 0.000 0.968 323 D CA 0.704 54.736 54.000 0.054 0.000 0.894 323 D CB -0.089 40.733 40.800 0.037 0.000 0.909 323 D HN 0.355 nan 8.370 nan 0.000 0.520 324 L N -0.301 120.966 121.223 0.074 0.000 2.910 324 L HA 0.211 4.551 4.340 0.000 0.000 0.252 324 L C 0.056 176.966 176.870 0.066 0.000 1.195 324 L CA -0.886 53.986 54.840 0.055 0.000 1.003 324 L CB -0.295 41.780 42.059 0.028 0.000 1.328 324 L HN -0.112 nan 8.230 nan 0.000 0.540 325 Y N 1.522 121.822 120.300 -0.001 0.000 2.712 325 Y HA 0.230 4.780 4.550 -0.000 0.000 0.333 325 Y C 1.444 177.343 175.900 -0.001 0.000 1.225 325 Y CA 1.320 59.420 58.100 -0.001 0.000 1.499 325 Y CB 0.740 39.200 38.460 -0.001 0.000 1.288 325 Y HN 0.299 nan 8.280 nan 0.000 0.575 326 G N 2.902 111.307 108.800 -0.659 0.000 2.157 326 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 326 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 326 G C 0.041 174.818 174.900 -0.205 0.000 0.979 326 G CA 0.358 45.215 45.100 -0.404 0.000 0.650 326 G HN 1.214 nan 8.290 nan 0.000 0.529 327 T N -3.803 110.649 114.554 -0.170 0.000 2.907 327 T HA 0.667 5.017 4.350 0.000 0.000 0.290 327 T C 1.512 176.154 174.700 -0.096 0.000 1.066 327 T CA 0.304 62.345 62.100 -0.098 0.000 1.012 327 T CB 1.549 70.386 68.868 -0.052 0.000 1.184 327 T HN 1.201 nan 8.240 nan 0.000 0.522 328 G N -0.167 108.594 108.800 -0.065 0.000 2.498 328 G HA2 -0.040 3.920 3.960 0.000 0.000 0.219 328 G HA3 -0.040 3.920 3.960 0.000 0.000 0.219 328 G C 0.842 175.718 174.900 -0.040 0.000 1.119 328 G CA 0.377 45.445 45.100 -0.053 0.000 0.766 328 G HN 0.748 nan 8.290 nan 0.000 0.552 329 E N 0.300 120.480 120.200 -0.033 0.000 2.489 329 E HA 0.070 4.420 4.350 0.000 0.000 0.193 329 E C 2.215 178.808 176.600 -0.010 0.000 1.057 329 E CA 0.356 56.746 56.400 -0.017 0.000 0.866 329 E CB 0.081 29.775 29.700 -0.009 0.000 0.916 329 E HN 0.807 nan 8.360 nan 0.000 0.500 330 E N 0.075 120.260 120.200 -0.025 0.000 2.110 330 E HA -0.165 4.185 4.350 0.000 0.000 0.193 330 E C 0.213 176.824 176.600 0.019 0.000 0.988 330 E CA 0.748 57.150 56.400 0.002 0.000 0.804 330 E CB 0.114 29.782 29.700 -0.053 0.000 0.745 330 E HN 0.096 nan 8.360 nan 0.000 0.458 331 L N 1.071 122.293 121.223 -0.002 0.000 2.580 331 L HA 0.335 4.675 4.340 0.000 0.000 0.266 331 L C -1.181 175.684 176.870 -0.009 0.000 0.955 331 L CA -0.130 54.711 54.840 0.001 0.000 0.886 331 L CB 2.252 44.315 42.059 0.007 0.000 1.263 331 L HN 0.235 nan 8.230 nan 0.000 0.406 332 T N 1.400 115.949 114.554 -0.008 0.000 2.901 332 T HA 0.851 5.201 4.350 0.000 0.000 0.293 332 T C -0.943 173.750 174.700 -0.012 0.000 1.084 332 T CA -0.815 61.279 62.100 -0.009 0.000 1.008 332 T CB 1.796 70.661 68.868 -0.004 0.000 1.170 332 T HN 0.325 nan 8.240 nan 0.000 0.509 333 V N 2.330 122.236 119.914 -0.013 0.000 2.417 333 V HA 0.489 4.609 4.120 0.000 0.000 0.291 333 V C -0.227 175.861 176.094 -0.011 0.000 1.024 333 V CA -0.880 61.407 62.300 -0.021 0.000 0.861 333 V CB 1.178 32.983 31.823 -0.029 0.000 0.985 333 V HN 0.777 nan 8.190 nan 0.000 0.436 334 L N 5.622 126.838 121.223 -0.011 0.000 2.322 334 L HA 0.688 5.028 4.340 0.000 0.000 0.279 334 L C 0.066 176.883 176.870 -0.088 0.000 1.036 334 L CA -0.615 54.238 54.840 0.022 0.000 0.807 334 L CB 1.525 43.661 42.059 0.128 0.000 1.226 334 L HN 0.573 nan 8.230 nan 0.000 0.433 335 R N 2.292 122.732 120.500 -0.101 0.000 2.807 335 R HA 0.625 4.965 4.340 0.000 0.000 0.276 335 R C -1.060 175.048 176.300 -0.321 0.000 0.979 335 R CA -0.982 55.000 56.100 -0.197 0.000 0.928 335 R CB 2.175 32.414 30.300 -0.102 0.000 1.191 335 R HN 0.455 nan 8.270 nan 0.000 0.471 336 L N 2.781 123.774 121.223 -0.384 0.000 2.426 336 L HA 0.167 4.507 4.340 0.000 0.000 0.271 336 L C -1.469 175.309 176.870 -0.155 0.000 1.169 336 L CA -1.600 53.002 54.840 -0.398 0.000 0.836 336 L CB 0.986 42.827 42.059 -0.363 0.000 1.112 336 L HN 0.355 nan 8.230 nan 0.000 0.465 337 P HA -0.080 nan 4.420 nan 0.000 0.221 337 P C -0.273 177.023 177.300 -0.007 0.000 1.150 337 P CA 1.023 64.136 63.100 0.021 0.000 0.800 337 P CB 0.342 32.096 31.700 0.091 0.000 0.787 338 E N -1.066 119.115 120.200 -0.031 0.000 2.413 338 E HA 0.184 4.534 4.350 0.000 0.000 0.277 338 E C -1.185 175.383 176.600 -0.052 0.000 0.958 338 E CA -0.853 55.532 56.400 -0.025 0.000 0.779 338 E CB 1.212 30.913 29.700 0.002 0.000 1.278 338 E HN -0.266 nan 8.360 nan 0.000 0.456 339 D N 0.652 121.027 120.400 -0.042 0.000 2.443 339 D HA 0.440 5.081 4.640 0.000 0.000 0.239 339 D C 0.103 176.368 176.300 -0.060 0.000 1.136 339 D CA 1.132 55.099 54.000 -0.055 0.000 0.879 339 D CB 1.352 42.130 40.800 -0.036 0.000 1.195 339 D HN 0.640 nan 8.370 nan 0.000 0.443 340 G N -0.650 108.095 108.800 -0.092 0.000 2.342 340 G HA2 0.395 4.356 3.960 0.000 0.000 0.297 340 G HA3 0.395 4.356 3.960 0.000 0.000 0.297 340 G C -1.780 173.026 174.900 -0.158 0.000 1.313 340 G CA -0.678 44.360 45.100 -0.104 0.000 0.830 340 G HN 0.326 nan 8.290 nan 0.000 0.506 341 V N 2.243 122.035 119.914 -0.203 0.000 2.350 341 V HA 0.459 4.579 4.120 0.000 0.000 0.285 341 V C -2.137 173.810 176.094 -0.246 0.000 1.014 341 V CA -1.453 60.666 62.300 -0.301 0.000 0.831 341 V CB 1.540 33.016 31.823 -0.579 0.000 1.000 341 V HN 0.559 nan 8.190 nan 0.000 0.433 342 P HA 0.197 nan 4.420 nan 0.000 0.267 342 P C 0.496 177.764 177.300 -0.052 0.000 1.209 342 P CA 0.077 63.157 63.100 -0.033 0.000 0.763 342 P CB 0.991 32.715 31.700 0.040 0.000 0.816 343 I N 2.872 123.426 120.570 -0.027 0.000 2.927 343 I HA 0.096 4.266 4.170 0.000 0.000 0.268 343 I C 1.022 177.100 176.117 -0.065 0.000 1.153 343 I CA 0.882 62.097 61.300 -0.141 0.000 1.459 343 I CB -0.696 37.137 38.000 -0.279 0.000 1.149 343 I HN 0.291 nan 8.210 nan 0.000 0.443 344 L N -0.691 120.539 121.223 0.011 0.000 2.582 344 L HA 0.598 4.938 4.340 0.000 0.000 0.257 344 L C -0.825 175.980 176.870 -0.109 0.000 0.974 344 L CA -0.719 54.086 54.840 -0.058 0.000 0.851 344 L CB 1.780 43.837 42.059 -0.004 0.000 1.424 344 L HN 0.229 nan 8.230 nan 0.000 0.412 345 H N -0.247 118.623 119.070 -0.335 0.000 2.946 345 H HA 0.712 5.268 4.556 0.000 0.000 0.365 345 H C -1.134 173.985 175.328 -0.347 0.000 1.197 345 H CA -1.142 54.547 56.048 -0.598 0.000 1.131 345 H CB 0.867 29.830 29.762 -1.332 0.000 1.849 345 H HN 0.726 nan 8.280 nan 0.000 0.555 346 F N 1.392 121.241 119.950 -0.167 0.000 2.602 346 F HA 0.325 4.852 4.527 0.000 0.000 0.367 346 F C 1.207 176.941 175.800 -0.111 0.000 1.126 346 F CA 0.258 58.214 58.000 -0.074 0.000 1.321 346 F CB 0.561 39.597 39.000 0.061 0.000 1.094 346 F HN 0.828 nan 8.300 nan 0.000 0.594 347 A N 3.742 126.181 122.820 -0.635 0.000 2.235 347 A HA 0.169 4.489 4.320 0.000 0.000 0.208 347 A C 0.858 178.134 177.584 -0.512 0.000 1.172 347 A CA 0.865 52.600 52.037 -0.503 0.000 0.786 347 A CB -0.469 18.315 19.000 -0.360 0.000 0.804 347 A HN 0.597 nan 8.150 nan 0.000 0.479 348 S N -2.345 112.895 115.700 -0.767 0.000 2.638 348 S HA 0.632 5.102 4.470 0.000 0.000 0.302 348 S C 0.458 175.086 174.600 0.046 0.000 1.096 348 S CA 0.076 58.034 58.200 -0.402 0.000 0.953 348 S CB 1.820 64.678 63.200 -0.571 0.000 1.107 348 S HN 0.708 nan 8.310 nan 0.000 0.503 349 A N 1.603 124.484 122.820 0.101 0.000 2.308 349 A HA 0.442 4.762 4.320 0.000 0.000 0.217 349 A C 0.456 178.104 177.584 0.106 0.000 1.216 349 A CA 0.196 52.331 52.037 0.162 0.000 0.864 349 A CB -0.429 18.628 19.000 0.094 0.000 0.902 349 A HN 1.106 nan 8.150 nan 0.000 0.499 350 S N 0.212 115.981 115.700 0.115 0.000 2.519 350 S HA 0.654 5.124 4.470 0.000 0.000 0.309 350 S C -0.545 174.085 174.600 0.049 0.000 1.100 350 S CA -0.270 57.962 58.200 0.054 0.000 1.059 350 S CB 1.227 64.435 63.200 0.014 0.000 1.008 350 S HN 1.001 nan 8.310 nan 0.000 0.478 351 V N 0.060 119.957 119.914 -0.028 0.000 2.823 351 V HA 0.685 4.805 4.120 0.000 0.000 0.312 351 V C -0.798 175.208 176.094 -0.145 0.000 1.072 351 V CA -0.885 61.334 62.300 -0.136 0.000 0.937 351 V CB 1.395 33.169 31.823 -0.082 0.000 1.013 351 V HN 0.968 nan 8.190 nan 0.000 0.430 352 H N 1.250 120.299 119.070 -0.034 0.000 2.499 352 H HA 0.428 4.984 4.556 0.000 0.000 0.352 352 H C -0.045 175.249 175.328 -0.056 0.000 1.237 352 H CA -0.467 55.560 56.048 -0.036 0.000 1.343 352 H CB 1.141 30.882 29.762 -0.035 0.000 1.578 352 H HN 0.907 nan 8.280 nan 0.000 0.577 353 Q N 0.060 119.915 119.800 0.092 0.000 2.286 353 Q HA 0.180 4.520 4.340 0.000 0.000 0.290 353 Q C 0.605 176.599 176.000 -0.010 0.000 1.049 353 Q CA 0.986 56.796 55.803 0.011 0.000 0.923 353 Q CB 0.086 28.818 28.738 -0.011 0.000 1.183 353 Q HN 0.981 nan 8.270 nan 0.000 0.383 354 G N 2.705 111.480 108.800 -0.042 0.000 2.213 354 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 354 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 354 G C 0.130 175.020 174.900 -0.016 0.000 0.991 354 G CA 0.139 45.203 45.100 -0.060 0.000 0.629 354 G HN 0.668 nan 8.290 nan 0.000 0.517 355 T N 1.562 116.073 114.554 -0.071 0.000 2.908 355 T HA 0.332 4.682 4.350 0.000 0.000 0.301 355 T C 0.444 175.040 174.700 -0.175 0.000 1.019 355 T CA 0.542 62.514 62.100 -0.214 0.000 1.152 355 T CB 1.340 69.943 68.868 -0.442 0.000 0.966 355 T HN 0.432 nan 8.240 nan 0.000 0.540 356 E N 3.082 123.182 120.200 -0.167 0.000 2.328 356 E HA 0.063 4.413 4.350 0.000 0.000 0.265 356 E C 0.489 176.992 176.600 -0.162 0.000 1.057 356 E CA -0.239 56.051 56.400 -0.184 0.000 0.916 356 E CB 0.263 29.885 29.700 -0.130 0.000 0.993 356 E HN 0.606 nan 8.360 nan 0.000 0.446 357 L N 4.575 125.797 121.223 -0.002 0.000 2.168 357 L HA 0.076 4.416 4.340 0.000 0.000 0.203 357 L C 0.047 177.049 176.870 0.220 0.000 1.078 357 L CA 0.603 55.581 54.840 0.230 0.000 0.780 357 L CB 0.188 42.517 42.059 0.450 0.000 0.939 357 L HN 0.568 nan 8.230 nan 0.000 0.451 358 Y N -1.246 119.149 120.300 0.157 0.000 2.597 358 Y HA 0.386 4.936 4.550 0.000 0.000 0.340 358 Y C -0.581 175.306 175.900 -0.023 0.000 1.097 358 Y CA -1.178 56.983 58.100 0.101 0.000 1.037 358 Y CB 1.658 40.168 38.460 0.083 0.000 1.305 358 Y HN -0.245 nan 8.280 nan 0.000 0.463 359 K N 1.997 122.461 120.400 0.106 0.000 2.292 359 K HA 0.792 5.112 4.320 0.000 0.000 0.257 359 K C -1.325 175.278 176.600 0.004 0.000 0.940 359 K CA -0.706 55.500 56.287 -0.136 0.000 0.811 359 K CB 2.401 34.648 32.500 -0.421 0.000 1.120 359 K HN 0.340 nan 8.250 nan 0.000 0.428 363 K N 0.290 120.744 120.400 0.090 0.000 3.148 363 K HA -0.112 4.208 4.320 0.000 0.000 0.267 363 K C -0.040 176.689 176.600 0.215 0.000 0.996 363 K CA 0.512 56.893 56.287 0.157 0.000 0.737 363 K CB -2.084 30.530 32.500 0.190 0.000 1.308 363 K HN 0.617 nan 8.250 nan 0.000 0.470 364 V N 1.636 121.613 119.914 0.105 0.000 2.686 364 V HA 0.395 4.515 4.120 0.000 0.000 0.295 364 V C 0.269 176.458 176.094 0.158 0.000 1.055 364 V CA 0.001 62.313 62.300 0.020 0.000 1.050 364 V CB 0.075 31.871 31.823 -0.045 0.000 0.984 364 V HN 0.291 nan 8.190 nan 0.000 0.482 365 F N 0.703 120.739 119.950 0.144 0.000 2.603 365 F HA 0.674 5.202 4.527 0.000 0.000 0.317 365 F C -0.243 175.678 175.800 0.202 0.000 1.066 365 F CA -1.387 56.705 58.000 0.153 0.000 0.941 365 F CB 1.299 40.362 39.000 0.106 0.000 1.291 365 F HN 0.454 nan 8.300 nan 0.000 0.472 366 E N 2.440 122.852 120.200 0.354 0.000 2.338 366 E HA 0.282 4.632 4.350 0.000 0.000 0.272 366 E C -0.395 176.267 176.600 0.103 0.000 1.029 366 E CA -0.445 56.000 56.400 0.076 0.000 0.872 366 E CB 0.897 30.593 29.700 -0.007 0.000 1.015 366 E HN 0.718 nan 8.360 nan 0.000 0.417 367 L N 0.000 121.168 121.223 -0.092 0.000 2.949 367 L HA 0.000 4.340 4.340 0.000 0.000 0.249 367 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 367 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 367 L HN 0.000 nan 8.230 nan 0.000 0.502