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_B 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 0.000 175.940 176.094 -0.257 0.000 1.182 3 V CA 0.000 61.951 62.300 -0.581 0.000 1.235 3 V CB 0.000 31.405 31.823 -0.697 0.000 1.184 4 D N 3.405 123.696 120.400 -0.182 0.000 2.225 4 D HA 0.413 5.053 4.640 0.000 0.000 0.248 4 D C -0.179 176.016 176.300 -0.174 0.000 1.096 4 D CA -0.178 53.740 54.000 -0.137 0.000 0.863 4 D CB 2.422 43.231 40.800 0.015 0.000 1.156 4 D HN 0.545 nan 8.370 nan 0.000 0.450 5 K N 2.190 122.388 120.400 -0.337 0.000 2.164 5 K HA 0.339 4.659 4.320 0.000 0.000 0.258 5 K C -0.713 175.459 176.600 -0.714 0.000 0.951 5 K CA -0.519 55.521 56.287 -0.412 0.000 0.844 5 K CB 1.029 33.371 32.500 -0.264 0.000 1.099 5 K HN 0.489 nan 8.250 nan 0.000 0.435 6 H N 1.592 120.527 119.070 -0.225 0.000 2.977 6 H HA 0.331 4.887 4.556 -0.000 0.000 0.350 6 H C -0.973 174.255 175.328 -0.168 0.000 1.238 6 H CA -0.838 55.123 56.048 -0.146 0.000 1.124 6 H CB 2.015 31.720 29.762 -0.095 0.000 1.866 6 H HN 0.582 nan 8.280 nan 0.000 0.550 7 E N 1.060 121.274 120.200 0.024 0.000 2.256 7 E HA 0.441 4.791 4.350 0.000 0.000 0.268 7 E C -1.226 175.373 176.600 -0.001 0.000 0.877 7 E CA -0.720 55.665 56.400 -0.024 0.000 0.757 7 E CB 3.287 32.963 29.700 -0.040 0.000 1.183 7 E HN 0.099 nan 8.360 nan 0.000 0.418 8 V N 3.155 123.062 119.914 -0.012 0.000 2.495 8 V HA 0.396 4.516 4.120 0.000 0.000 0.298 8 V C -0.110 175.974 176.094 -0.017 0.000 1.031 8 V CA -0.765 61.531 62.300 -0.007 0.000 0.871 8 V CB 1.783 33.608 31.823 0.002 0.000 0.988 8 V HN 0.567 nan 8.190 nan 0.000 0.432 9 R N 2.269 122.759 120.500 -0.016 0.000 2.357 9 R HA 0.432 4.772 4.340 0.000 0.000 0.296 9 R C 0.520 176.805 176.300 -0.025 0.000 1.052 9 R CA -0.122 55.965 56.100 -0.021 0.000 0.988 9 R CB 1.464 31.754 30.300 -0.016 0.000 1.025 9 R HN 0.718 nan 8.270 nan 0.000 0.469 10 V N -1.298 118.594 119.914 -0.036 0.000 3.451 10 V HA 0.509 4.629 4.120 0.000 0.000 0.288 10 V C 0.462 176.530 176.094 -0.043 0.000 1.502 10 V CA 0.496 62.768 62.300 -0.046 0.000 1.026 10 V CB 0.728 32.509 31.823 -0.069 0.000 0.840 10 V HN 0.869 nan 8.190 nan 0.000 0.437 11 G N -0.244 108.536 108.800 -0.033 0.000 2.341 11 G HA2 0.546 4.506 3.960 0.000 0.000 0.299 11 G HA3 0.546 4.506 3.960 0.000 0.000 0.299 11 G C -1.985 172.906 174.900 -0.014 0.000 1.274 11 G CA 0.007 45.094 45.100 -0.021 0.000 0.853 11 G HN 0.336 nan 8.290 nan 0.000 0.493 12 E N -0.762 119.436 120.200 -0.004 0.000 2.354 12 E HA 0.490 4.840 4.350 0.000 0.000 0.283 12 E C -1.199 175.405 176.600 0.008 0.000 0.938 12 E CA -0.654 55.746 56.400 -0.000 0.000 0.777 12 E CB 1.996 31.698 29.700 0.004 0.000 1.222 12 E HN 0.472 nan 8.360 nan 0.000 0.423 13 L N 2.914 124.140 121.223 0.005 0.000 2.379 13 L HA 0.447 4.787 4.340 0.000 0.000 0.269 13 L C 1.534 178.413 176.870 0.015 0.000 1.084 13 L CA -0.162 54.685 54.840 0.012 0.000 0.802 13 L CB 1.307 43.370 42.059 0.007 0.000 1.175 13 L HN 0.872 nan 8.230 nan 0.000 0.448 14 A N 2.426 125.259 122.820 0.021 0.000 1.927 14 A HA -0.248 4.072 4.320 0.000 0.000 0.220 14 A C 2.145 179.738 177.584 0.015 0.000 1.185 14 A CA 2.230 54.280 52.037 0.020 0.000 0.639 14 A CB -0.716 18.299 19.000 0.025 0.000 0.820 14 A HN 0.895 nan 8.150 nan 0.000 0.451 15 A N -2.565 120.263 122.820 0.013 0.000 2.209 15 A HA 0.379 4.699 4.320 0.000 0.000 0.212 15 A C 1.856 179.444 177.584 0.006 0.000 1.158 15 A CA 1.478 53.521 52.037 0.009 0.000 0.742 15 A CB -0.712 18.294 19.000 0.009 0.000 0.790 15 A HN 1.929 nan 8.150 nan 0.000 0.472 16 G N -2.056 106.748 108.800 0.006 0.000 2.296 16 G HA2 -0.149 3.811 3.960 0.000 0.000 0.188 16 G HA3 -0.149 3.811 3.960 0.000 0.000 0.188 16 G C -0.037 174.863 174.900 0.000 0.000 1.000 16 G CA -0.069 45.033 45.100 0.003 0.000 0.672 16 G HN 0.493 nan 8.290 nan 0.000 0.483 17 Q N 2.420 122.219 119.800 -0.001 0.000 2.296 17 Q HA 0.474 4.814 4.340 0.000 0.000 0.262 17 Q C -2.061 173.934 176.000 -0.008 0.000 0.981 17 Q CA -1.328 54.472 55.803 -0.005 0.000 0.905 17 Q CB 1.302 30.036 28.738 -0.007 0.000 1.186 17 Q HN 0.345 nan 8.270 nan 0.000 0.399 18 P HA 0.033 nan 4.420 nan 0.000 0.272 18 P C -0.873 176.414 177.300 -0.022 0.000 1.223 18 P CA -0.099 62.992 63.100 -0.014 0.000 0.784 18 P CB 0.819 32.511 31.700 -0.014 0.000 0.923 19 L N 2.136 123.342 121.223 -0.029 0.000 2.272 19 L HA 0.423 4.763 4.340 0.000 0.000 0.289 19 L C 0.806 177.649 176.870 -0.045 0.000 1.032 19 L CA -0.100 54.714 54.840 -0.044 0.000 0.810 19 L CB 1.251 43.275 42.059 -0.059 0.000 1.205 19 L HN 0.540 nan 8.230 nan 0.000 0.422 20 S N 4.050 119.722 115.700 -0.046 0.000 2.618 20 S HA 0.795 5.265 4.470 0.000 0.000 0.277 20 S C -1.054 173.517 174.600 -0.047 0.000 1.138 20 S CA -0.959 57.216 58.200 -0.042 0.000 0.844 20 S CB 1.890 65.070 63.200 -0.033 0.000 1.127 20 S HN 0.411 nan 8.310 nan 0.000 0.474 21 L N 1.245 122.442 121.223 -0.043 0.000 2.354 21 L HA 0.668 5.009 4.340 0.000 0.000 0.269 21 L C -2.640 174.193 176.870 -0.062 0.000 1.005 21 L CA -2.517 52.297 54.840 -0.043 0.000 0.819 21 L CB 2.441 44.483 42.059 -0.028 0.000 1.311 21 L HN 0.508 nan 8.230 nan 0.000 0.423 22 P HA 0.224 nan 4.420 nan 0.000 0.287 22 P C -0.948 176.204 177.300 -0.248 0.000 1.281 22 P CA -0.348 62.627 63.100 -0.208 0.000 0.781 22 P CB 1.759 33.358 31.700 -0.169 0.000 0.903 23 V N 5.530 125.265 119.914 -0.298 0.000 2.378 23 V HA 0.278 4.398 4.120 0.000 0.000 0.288 23 V C -0.531 175.395 176.094 -0.280 0.000 1.016 23 V CA -0.544 61.659 62.300 -0.162 0.000 0.840 23 V CB 0.540 32.363 31.823 -0.000 0.000 0.994 23 V HN 0.375 nan 8.190 nan 0.000 0.431 24 Y N 3.938 124.278 120.300 0.067 0.000 2.328 24 Y HA 0.657 5.207 4.550 -0.000 0.000 0.337 24 Y C 0.449 176.399 175.900 0.082 0.000 1.008 24 Y CA -0.507 57.614 58.100 0.035 0.000 1.129 24 Y CB 1.308 39.781 38.460 0.021 0.000 1.185 24 Y HN 0.534 nan 8.280 nan 0.000 0.476 25 R N 3.598 124.198 120.500 0.167 0.000 2.476 25 R HA 0.537 4.877 4.340 0.000 0.000 0.305 25 R C -2.039 174.299 176.300 0.063 0.000 0.965 25 R CA -0.598 55.606 56.100 0.173 0.000 0.867 25 R CB 0.684 31.085 30.300 0.169 0.000 1.176 25 R HN 0.532 nan 8.270 nan 0.000 0.447 26 F N 2.122 122.124 119.950 0.087 0.000 2.404 26 F HA 0.294 4.821 4.527 -0.000 0.000 0.354 26 F C 0.559 176.390 175.800 0.052 0.000 1.122 26 F CA -0.406 57.630 58.000 0.060 0.000 1.080 26 F CB 1.772 40.795 39.000 0.037 0.000 1.131 26 F HN 0.164 nan 8.300 nan 0.000 0.471 27 K N 2.410 122.927 120.400 0.194 0.000 2.234 27 K HA 0.661 4.981 4.320 0.000 0.000 0.282 27 K C 0.265 176.940 176.600 0.126 0.000 1.039 27 K CA -0.344 56.022 56.287 0.132 0.000 0.928 27 K CB 0.865 33.417 32.500 0.086 0.000 1.039 27 K HN 0.884 nan 8.250 nan 0.000 0.470 28 G N 1.346 110.202 108.800 0.093 0.000 2.448 28 G HA2 0.492 4.452 3.960 0.000 0.000 0.285 28 G HA3 0.492 4.452 3.960 0.000 0.000 0.285 28 G C -0.372 174.558 174.900 0.049 0.000 1.176 28 G CA -0.444 44.695 45.100 0.065 0.000 0.852 28 G HN 0.900 nan 8.290 nan 0.000 0.530 29 K N 0.349 120.773 120.400 0.039 0.000 2.484 29 K HA 0.768 5.088 4.320 0.000 0.000 0.226 29 K C 0.325 176.936 176.600 0.018 0.000 1.031 29 K CA 0.011 56.316 56.287 0.030 0.000 1.026 29 K CB 0.795 33.314 32.500 0.032 0.000 1.412 29 K HN 2.200 nan 8.250 nan 0.000 0.492 30 G N -0.737 108.071 108.800 0.013 0.000 2.352 30 G HA2 0.509 4.469 3.960 0.000 0.000 0.283 30 G HA3 0.509 4.469 3.960 0.000 0.000 0.283 30 G C -0.118 174.780 174.900 -0.002 0.000 1.308 30 G CA 0.226 45.327 45.100 0.002 0.000 0.892 30 G HN 1.270 nan 8.290 nan 0.000 0.504 31 A N -0.279 122.534 122.820 -0.012 0.000 2.507 31 A HA 0.692 5.012 4.320 0.000 0.000 0.270 31 A C 1.220 178.784 177.584 -0.032 0.000 1.318 31 A CA 1.146 53.173 52.037 -0.017 0.000 0.924 31 A CB -0.565 18.425 19.000 -0.018 0.000 1.061 31 A HN 1.972 nan 8.150 nan 0.000 0.516 32 G N 0.752 109.530 108.800 -0.037 0.000 2.594 32 G HA2 0.450 4.410 3.960 0.000 0.000 0.243 32 G HA3 0.450 4.410 3.960 0.000 0.000 0.243 32 G C -2.624 172.244 174.900 -0.053 0.000 1.229 32 G CA -0.951 44.113 45.100 -0.060 0.000 0.843 32 G HN 0.211 nan 8.290 nan 0.000 0.578 33 P HA 0.184 nan 4.420 nan 0.000 0.272 33 P C 0.097 177.381 177.300 -0.027 0.000 1.230 33 P CA -0.387 62.678 63.100 -0.059 0.000 0.788 33 P CB 0.897 32.545 31.700 -0.087 0.000 0.949 34 S N 0.289 115.988 115.700 -0.001 0.000 2.586 34 S HA 0.573 5.043 4.470 0.000 0.000 0.274 34 S C -0.233 174.403 174.600 0.060 0.000 1.281 34 S CA -0.601 57.620 58.200 0.036 0.000 1.035 34 S CB 0.528 63.759 63.200 0.052 0.000 0.962 34 S HN 0.200 nan 8.310 nan 0.000 0.512 35 V N 2.595 122.562 119.914 0.087 0.000 2.735 35 V HA 0.520 4.640 4.120 0.000 0.000 0.310 35 V C -1.353 174.850 176.094 0.182 0.000 1.061 35 V CA -0.858 61.514 62.300 0.120 0.000 0.913 35 V CB 1.568 33.437 31.823 0.077 0.000 1.005 35 V HN 0.950 nan 8.190 nan 0.000 0.428 36 Y N 4.624 124.966 120.300 0.070 0.000 2.361 36 Y HA 0.782 5.332 4.550 -0.000 0.000 0.337 36 Y C -0.863 175.078 175.900 0.069 0.000 0.965 36 Y CA -0.740 57.402 58.100 0.070 0.000 1.091 36 Y CB 1.501 39.998 38.460 0.063 0.000 1.182 36 Y HN 0.565 nan 8.280 nan 0.000 0.450 37 I N 6.898 127.178 120.570 -0.484 0.000 2.498 37 I HA 0.384 4.554 4.170 0.000 0.000 0.290 37 I C -1.209 174.612 176.117 -0.494 0.000 1.032 37 I CA -0.778 60.335 61.300 -0.312 0.000 1.073 37 I CB 2.114 40.041 38.000 -0.123 0.000 1.251 37 I HN 0.651 nan 8.210 nan 0.000 0.426 38 Q N 5.437 125.066 119.800 -0.285 0.000 2.451 38 Q HA 0.951 5.291 4.340 0.000 0.000 0.281 38 Q C -1.679 174.262 176.000 -0.098 0.000 1.099 38 Q CA -1.065 54.627 55.803 -0.184 0.000 0.806 38 Q CB 3.133 31.831 28.738 -0.068 0.000 1.419 38 Q HN 0.679 nan 8.270 nan 0.000 0.427 39 A N 1.030 123.794 122.820 -0.092 0.000 2.556 39 A HA 0.600 4.920 4.320 0.000 0.000 0.294 39 A C -0.340 177.165 177.584 -0.130 0.000 1.091 39 A CA -0.268 51.700 52.037 -0.113 0.000 0.704 39 A CB 1.373 20.332 19.000 -0.068 0.000 1.300 39 A HN 1.093 nan 8.150 nan 0.000 0.406 40 N N 0.145 118.740 118.700 -0.176 0.000 2.815 40 N HA -0.175 4.565 4.740 0.000 0.000 0.249 40 N C 0.635 176.049 175.510 -0.159 0.000 1.114 40 N CA 0.412 53.378 53.050 -0.140 0.000 0.717 40 N CB -0.830 37.602 38.487 -0.092 0.000 1.074 40 N HN 0.457 nan 8.380 nan 0.000 0.555 41 V N -0.419 119.356 119.914 -0.232 0.000 2.407 41 V HA -0.159 3.961 4.120 0.000 0.000 0.248 41 V C 0.834 176.844 176.094 -0.141 0.000 1.055 41 V CA 1.743 63.915 62.300 -0.213 0.000 1.049 41 V CB -0.398 31.318 31.823 -0.180 0.000 0.662 41 V HN 0.397 nan 8.190 nan 0.000 0.455 42 H N -0.421 118.642 119.070 -0.012 0.000 2.723 42 H HA 0.333 4.889 4.556 0.000 0.000 0.294 42 H C 1.359 176.680 175.328 -0.012 0.000 1.079 42 H CA 0.075 56.182 56.048 0.098 0.000 1.411 42 H CB 1.333 31.189 29.762 0.157 0.000 1.439 42 H HN 0.228 nan 8.280 nan 0.000 0.474 43 G N 2.768 111.630 108.800 0.104 0.000 2.450 43 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 43 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 43 G C 1.632 176.481 174.900 -0.084 0.000 1.130 43 G CA 0.789 45.870 45.100 -0.031 0.000 0.760 43 G HN 0.670 nan 8.290 nan 0.000 0.557 44 A N 0.180 122.934 122.820 -0.110 0.000 2.167 44 A HA 0.209 4.529 4.320 0.000 0.000 0.214 44 A C 1.365 178.904 177.584 -0.074 0.000 1.151 44 A CA 0.353 52.286 52.037 -0.173 0.000 0.735 44 A CB 0.006 18.830 19.000 -0.293 0.000 0.802 44 A HN 0.438 nan 8.150 nan 0.000 0.467 45 E N 0.780 120.971 120.200 -0.015 0.000 2.232 45 E HA 0.166 4.516 4.350 0.000 0.000 0.296 45 E C 1.016 177.603 176.600 -0.023 0.000 1.372 45 E CA -0.045 56.361 56.400 0.011 0.000 1.527 45 E CB 0.319 30.065 29.700 0.078 0.000 1.424 45 E HN 0.462 nan 8.360 nan 0.000 0.485 46 V N -1.068 118.825 119.914 -0.035 0.000 3.041 46 V HA -0.207 3.913 4.120 0.000 0.000 0.260 46 V C 2.156 178.232 176.094 -0.030 0.000 1.105 46 V CA 1.030 63.305 62.300 -0.042 0.000 1.125 46 V CB -0.112 31.680 31.823 -0.052 0.000 0.730 46 V HN 0.291 nan 8.190 nan 0.000 0.479 47 Q N 2.412 122.201 119.800 -0.019 0.000 2.181 47 Q HA -0.039 4.301 4.340 0.000 0.000 0.205 47 Q C 2.111 178.109 176.000 -0.005 0.000 0.980 47 Q CA 2.325 58.123 55.803 -0.009 0.000 0.862 47 Q CB -1.152 27.587 28.738 0.001 0.000 0.905 47 Q HN 0.625 nan 8.270 nan 0.000 0.429 48 G N 0.481 109.273 108.800 -0.012 0.000 2.475 48 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 48 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 48 G C 1.329 176.226 174.900 -0.005 0.000 1.125 48 G CA 0.917 46.008 45.100 -0.015 0.000 0.755 48 G HN 0.398 nan 8.290 nan 0.000 0.565 49 N N 1.353 120.048 118.700 -0.008 0.000 2.120 49 N HA -0.114 4.626 4.740 0.000 0.000 0.188 49 N C 2.555 178.089 175.510 0.040 0.000 1.024 49 N CA 1.384 54.440 53.050 0.009 0.000 0.852 49 N CB -0.522 37.960 38.487 -0.008 0.000 1.003 49 N HN 0.332 nan 8.380 nan 0.000 0.424 50 A N 1.044 123.878 122.820 0.024 0.000 1.933 50 A HA -0.063 4.257 4.320 0.000 0.000 0.218 50 A C 2.562 180.208 177.584 0.103 0.000 1.175 50 A CA 1.187 53.255 52.037 0.053 0.000 0.628 50 A CB -0.702 18.305 19.000 0.012 0.000 0.814 50 A HN 0.110 nan 8.150 nan 0.000 0.444 51 V N 0.214 120.163 119.914 0.059 0.000 2.343 51 V HA -0.273 3.847 4.120 0.000 0.000 0.247 51 V C 2.407 178.529 176.094 0.046 0.000 1.051 51 V CA 2.031 64.361 62.300 0.049 0.000 1.036 51 V CB -0.706 31.135 31.823 0.030 0.000 0.654 51 V HN 0.574 nan 8.190 nan 0.000 0.451 52 I N -1.041 119.555 120.570 0.043 0.000 2.226 52 I HA -0.283 3.887 4.170 0.000 0.000 0.245 52 I C 2.448 178.583 176.117 0.031 0.000 1.100 52 I CA 2.037 63.353 61.300 0.027 0.000 1.374 52 I CB -0.463 37.554 38.000 0.029 0.000 1.057 52 I HN 0.369 nan 8.210 nan 0.000 0.413 53 Y N 1.933 122.203 120.300 -0.050 0.000 2.081 53 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 53 Y C 2.725 178.596 175.900 -0.048 0.000 1.163 53 Y CA 1.813 59.875 58.100 -0.063 0.000 1.135 53 Y CB -0.290 38.140 38.460 -0.050 0.000 0.970 53 Y HN 0.165 nan 8.280 nan 0.000 0.498 54 Q N 0.011 119.819 119.800 0.014 0.000 2.119 54 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 54 Q C 1.207 177.144 176.000 -0.104 0.000 0.972 54 Q CA 0.676 56.446 55.803 -0.055 0.000 0.847 54 Q CB -0.783 27.992 28.738 0.062 0.000 0.903 54 Q HN 0.408 nan 8.270 nan 0.000 0.433 58 L N 1.636 122.750 121.223 -0.181 0.000 2.027 58 L HA 0.019 4.359 4.340 0.000 0.000 0.206 58 L C 2.347 179.206 176.870 -0.017 0.000 1.074 58 L CA 1.226 56.039 54.840 -0.045 0.000 0.745 58 L CB -0.355 41.735 42.059 0.052 0.000 0.898 58 L HN 0.048 nan 8.230 nan 0.000 0.433 59 L N -0.297 120.844 121.223 -0.137 0.000 2.187 59 L HA -0.223 4.117 4.340 0.000 0.000 0.213 59 L C 2.322 179.126 176.870 -0.109 0.000 1.100 59 L CA 1.121 55.845 54.840 -0.194 0.000 0.765 59 L CB -0.448 41.198 42.059 -0.688 0.000 0.904 59 L HN 0.314 nan 8.230 nan 0.000 0.437 60 E N -0.924 119.178 120.200 -0.163 0.000 2.333 60 E HA -0.177 4.173 4.350 0.000 0.000 0.198 60 E C 1.068 177.596 176.600 -0.120 0.000 1.007 60 E CA 0.646 56.979 56.400 -0.110 0.000 0.845 60 E CB 0.064 29.658 29.700 -0.178 0.000 0.766 60 E HN 0.579 nan 8.360 nan 0.000 0.507 61 H N -1.612 117.440 119.070 -0.030 0.000 2.542 61 H HA 0.181 4.737 4.556 -0.000 0.000 0.283 61 H C -0.496 174.602 175.328 -0.383 0.000 1.059 61 H CA 0.055 55.986 56.048 -0.195 0.000 1.162 61 H CB -0.090 29.500 29.762 -0.286 0.000 1.539 61 H HN 0.087 nan 8.280 nan 0.000 0.543 62 Y N 0.542 120.860 120.300 0.029 0.000 2.621 62 Y HA 0.270 4.820 4.550 -0.000 0.000 0.334 62 Y C 0.603 176.498 175.900 -0.008 0.000 1.074 62 Y CA -1.142 56.955 58.100 -0.005 0.000 1.149 62 Y CB 1.690 40.118 38.460 -0.054 0.000 1.302 62 Y HN -0.047 nan 8.280 nan 0.000 0.501 63 E N 1.793 122.093 120.200 0.167 0.000 2.046 63 E HA 0.328 4.678 4.350 0.000 0.000 0.279 63 E C -1.693 174.947 176.600 0.066 0.000 0.989 63 E CA -0.625 55.828 56.400 0.088 0.000 0.798 63 E CB 0.434 30.168 29.700 0.058 0.000 1.086 63 E HN 0.445 nan 8.360 nan 0.000 0.399 64 L N 5.720 126.976 121.223 0.054 0.000 2.313 64 L HA 0.130 4.470 4.340 0.000 0.000 0.282 64 L C 0.786 177.668 176.870 0.020 0.000 1.092 64 L CA 0.400 55.255 54.840 0.024 0.000 0.831 64 L CB 0.988 43.071 42.059 0.040 0.000 1.159 64 L HN 0.747 nan 8.230 nan 0.000 0.442 65 L N 2.407 123.627 121.223 -0.005 0.000 2.513 65 L HA 0.358 4.698 4.340 0.000 0.000 0.222 65 L C 1.038 177.903 176.870 -0.009 0.000 1.096 65 L CA 0.081 54.916 54.840 -0.010 0.000 0.857 65 L CB -0.045 41.996 42.059 -0.030 0.000 1.026 65 L HN 0.720 nan 8.230 nan 0.000 0.469 66 G N -1.207 107.586 108.800 -0.011 0.000 2.569 66 G HA2 0.407 4.367 3.960 0.000 0.000 0.300 66 G HA3 0.407 4.367 3.960 0.000 0.000 0.300 66 G C -1.504 173.413 174.900 0.028 0.000 1.269 66 G CA -0.483 44.617 45.100 -0.000 0.000 0.959 66 G HN -0.211 nan 8.290 nan 0.000 0.478 67 D N -0.026 120.403 120.400 0.049 0.000 2.382 67 D HA 0.343 4.983 4.640 0.000 0.000 0.245 67 D C 0.100 176.456 176.300 0.094 0.000 1.120 67 D CA 0.633 54.685 54.000 0.087 0.000 0.890 67 D CB 1.733 42.586 40.800 0.088 0.000 1.201 67 D HN 0.154 nan 8.370 nan 0.000 0.433 68 I N 1.135 121.789 120.570 0.140 0.000 2.478 68 I HA 0.141 4.311 4.170 0.000 0.000 0.287 68 I C -0.310 175.929 176.117 0.203 0.000 1.042 68 I CA -0.565 60.811 61.300 0.126 0.000 1.067 68 I CB 1.745 39.764 38.000 0.031 0.000 1.233 68 I HN 0.017 nan 8.210 nan 0.000 0.431 69 S N 6.867 122.662 115.700 0.158 0.000 2.451 69 S HA 0.742 5.212 4.470 0.000 0.000 0.301 69 S C -0.574 174.033 174.600 0.011 0.000 1.116 69 S CA -0.560 57.727 58.200 0.146 0.000 1.093 69 S CB 1.454 64.766 63.200 0.187 0.000 1.017 69 S HN 0.300 nan 8.310 nan 0.000 0.482 70 L N 2.812 124.079 121.223 0.074 0.000 2.381 70 L HA 0.576 4.916 4.340 0.000 0.000 0.274 70 L C -0.795 176.100 176.870 0.042 0.000 0.988 70 L CA -0.568 54.283 54.840 0.018 0.000 0.824 70 L CB 1.804 43.942 42.059 0.131 0.000 1.263 70 L HN 0.378 nan 8.230 nan 0.000 0.410 71 V N 4.172 124.027 119.914 -0.099 0.000 2.266 71 V HA 0.365 4.485 4.120 0.000 0.000 0.266 71 V C -2.064 174.023 176.094 -0.012 0.000 1.036 71 V CA -1.247 61.030 62.300 -0.040 0.000 0.828 71 V CB 0.676 32.460 31.823 -0.066 0.000 1.081 71 V HN 0.553 nan 8.190 nan 0.000 0.449 72 P HA 0.349 nan 4.420 nan 0.000 0.276 72 P C 0.428 177.739 177.300 0.018 0.000 1.261 72 P CA -0.241 62.885 63.100 0.042 0.000 0.800 72 P CB 1.183 32.943 31.700 0.100 0.000 1.066 73 L N -1.936 119.280 121.223 -0.012 0.000 3.660 73 L HA -0.267 4.073 4.340 0.000 0.000 0.440 73 L C 1.300 178.136 176.870 -0.056 0.000 1.262 73 L CA 0.455 55.275 54.840 -0.034 0.000 0.837 73 L CB -2.086 39.966 42.059 -0.011 0.000 1.689 73 L HN 0.462 nan 8.230 nan 0.000 0.890 74 A N -0.459 122.319 122.820 -0.070 0.000 2.235 74 A HA 0.032 4.352 4.320 0.000 0.000 0.208 74 A C 1.135 178.642 177.584 -0.127 0.000 1.172 74 A CA 1.385 53.380 52.037 -0.071 0.000 0.786 74 A CB -0.149 18.826 19.000 -0.041 0.000 0.804 74 A HN 0.600 nan 8.150 nan 0.000 0.479 75 N N -0.796 117.797 118.700 -0.177 0.000 2.716 75 N HA 0.183 4.923 4.740 0.000 0.000 0.245 75 N C -2.338 173.015 175.510 -0.262 0.000 1.495 75 N CA -1.659 51.214 53.050 -0.295 0.000 0.759 75 N CB 1.057 39.281 38.487 -0.439 0.000 1.261 75 N HN -0.070 nan 8.380 nan 0.000 0.515 76 P HA -0.173 nan 4.420 nan 0.000 0.218 76 P C 1.606 178.818 177.300 -0.148 0.000 1.148 76 P CA 0.510 63.526 63.100 -0.139 0.000 0.822 76 P CB 0.652 32.292 31.700 -0.100 0.000 0.784 77 L N 0.389 121.490 121.223 -0.203 0.000 2.046 77 L HA -0.032 4.308 4.340 0.000 0.000 0.208 77 L C 2.515 179.314 176.870 -0.119 0.000 1.077 77 L CA 2.468 57.215 54.840 -0.154 0.000 0.747 77 L CB -1.655 40.291 42.059 -0.189 0.000 0.896 77 L HN -0.026 nan 8.230 nan 0.000 0.432 78 G N -0.766 107.882 108.800 -0.254 0.000 2.394 78 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 78 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 78 G C 1.642 176.506 174.900 -0.060 0.000 1.165 78 G CA 0.842 45.905 45.100 -0.061 0.000 0.784 78 G HN 0.450 nan 8.290 nan 0.000 0.535 79 I N 1.309 121.811 120.570 -0.113 0.000 2.208 79 I HA -0.173 3.997 4.170 0.000 0.000 0.245 79 I C 1.859 177.928 176.117 -0.080 0.000 1.097 79 I CA 0.912 62.155 61.300 -0.096 0.000 1.363 79 I CB -0.101 37.841 38.000 -0.097 0.000 1.051 79 I HN 0.074 nan 8.210 nan 0.000 0.413 80 N N 0.565 119.225 118.700 -0.066 0.000 2.398 80 N HA -0.050 4.690 4.740 0.000 0.000 0.188 80 N C 0.570 176.061 175.510 -0.033 0.000 1.122 80 N CA 0.238 53.260 53.050 -0.047 0.000 0.866 80 N CB -0.053 38.411 38.487 -0.039 0.000 0.970 80 N HN 0.323 nan 8.380 nan 0.000 0.462 81 Q N 1.665 121.447 119.800 -0.030 0.000 2.361 81 Q HA 0.153 4.493 4.340 0.000 0.000 0.250 81 Q C -0.813 175.163 176.000 -0.041 0.000 1.023 81 Q CA -0.067 55.731 55.803 -0.009 0.000 0.915 81 Q CB 0.380 29.137 28.738 0.032 0.000 1.238 81 Q HN -0.192 nan 8.270 nan 0.000 0.451 82 K N 1.912 122.300 120.400 -0.020 0.000 2.156 82 K HA 0.545 4.865 4.320 0.000 0.000 0.254 82 K C -1.059 175.560 176.600 0.031 0.000 0.950 82 K CA -0.529 55.748 56.287 -0.016 0.000 0.849 82 K CB 2.042 34.536 32.500 -0.009 0.000 1.100 82 K HN 0.508 nan 8.250 nan 0.000 0.434 83 S N 0.885 116.629 115.700 0.073 0.000 2.737 83 S HA 0.525 4.995 4.470 0.000 0.000 0.269 83 S C 0.056 174.740 174.600 0.140 0.000 1.150 83 S CA 0.418 58.685 58.200 0.113 0.000 1.077 83 S CB 0.217 63.507 63.200 0.150 0.000 1.075 83 S HN 0.943 nan 8.310 nan 0.000 0.476 84 G N 4.580 113.436 108.800 0.093 0.000 2.564 84 G HA2 -0.237 3.723 3.960 0.000 0.000 0.273 84 G HA3 -0.237 3.723 3.960 0.000 0.000 0.273 84 G C -0.126 174.828 174.900 0.090 0.000 1.242 84 G CA 0.413 45.563 45.100 0.084 0.000 0.951 84 G HN 0.762 nan 8.290 nan 0.000 0.564 85 E N -0.084 120.174 120.200 0.097 0.000 2.304 85 E HA 0.482 4.832 4.350 0.000 0.000 0.212 85 E C -0.304 176.381 176.600 0.143 0.000 1.185 85 E CA -0.084 56.368 56.400 0.086 0.000 1.326 85 E CB 0.205 29.941 29.700 0.059 0.000 1.283 85 E HN 0.393 nan 8.360 nan 0.000 0.440 86 F N -0.023 119.913 119.950 -0.023 0.000 2.591 86 F HA 0.291 4.818 4.527 0.000 0.000 0.309 86 F C -0.586 175.196 175.800 -0.030 0.000 1.098 86 F CA -0.853 57.127 58.000 -0.033 0.000 0.937 86 F CB 1.743 40.718 39.000 -0.041 0.000 1.250 86 F HN -0.305 nan 8.300 nan 0.000 0.447 87 T N 6.457 120.536 114.554 -0.792 0.000 2.761 87 T HA 0.268 4.618 4.350 0.000 0.000 0.296 87 T C -0.345 173.843 174.700 -0.853 0.000 0.934 87 T CA -0.156 61.574 62.100 -0.616 0.000 1.091 87 T CB 0.687 69.275 68.868 -0.468 0.000 0.896 87 T HN 0.499 nan 8.240 nan 0.000 0.515 88 L N 4.483 125.505 121.223 -0.335 0.000 2.449 88 L HA 0.509 4.849 4.340 0.000 0.000 0.255 88 L C 1.065 177.814 176.870 -0.202 0.000 1.167 88 L CA 0.242 54.964 54.840 -0.196 0.000 1.090 88 L CB -0.375 41.666 42.059 -0.030 0.000 1.385 88 L HN 0.841 nan 8.230 nan 0.000 0.411 89 G N 1.413 110.080 108.800 -0.222 0.000 3.192 89 G HA2 0.013 3.973 3.960 0.000 0.000 0.239 89 G HA3 0.013 3.973 3.960 0.000 0.000 0.239 89 G C 1.349 176.360 174.900 0.185 0.000 1.084 89 G CA -0.182 44.916 45.100 -0.004 0.000 0.784 89 G HN 0.516 nan 8.290 nan 0.000 0.540 90 R N -0.316 120.127 120.500 -0.094 0.000 2.127 90 R HA 0.240 4.580 4.340 0.000 0.000 0.217 90 R C 0.099 176.401 176.300 0.003 0.000 1.074 90 R CA 0.579 56.687 56.100 0.013 0.000 0.991 90 R CB 0.017 30.216 30.300 -0.170 0.000 0.895 90 R HN 0.317 nan 8.270 nan 0.000 0.450 91 F N -1.967 117.853 119.950 -0.217 0.000 2.643 91 F HA 0.382 4.909 4.527 0.000 0.000 0.314 91 F C -1.028 174.220 175.800 -0.920 0.000 1.096 91 F CA -2.382 55.198 58.000 -0.700 0.000 0.953 91 F CB 0.250 39.053 39.000 -0.329 0.000 1.345 91 F HN -0.297 nan 8.300 nan 0.000 0.468 92 D N 3.361 123.142 120.400 -1.031 0.000 2.412 92 D HA 0.136 4.776 4.640 0.000 0.000 0.257 92 D C -1.560 174.745 176.300 0.009 0.000 1.217 92 D CA -1.889 51.716 54.000 -0.659 0.000 0.897 92 D CB 1.302 41.770 40.800 -0.555 0.000 1.132 92 D HN 0.313 nan 8.370 nan 0.000 0.493 93 P HA -0.086 nan 4.420 nan 0.000 0.225 93 P C 1.671 179.054 177.300 0.139 0.000 1.148 93 P CA 0.725 63.948 63.100 0.205 0.000 0.779 93 P CB 0.361 32.156 31.700 0.157 0.000 0.780 94 I N -0.004 120.620 120.570 0.090 0.000 2.277 94 I HA -0.129 4.041 4.170 0.000 0.000 0.243 94 I C 2.269 178.397 176.117 0.019 0.000 1.094 94 I CA 2.167 63.502 61.300 0.057 0.000 1.393 94 I CB -0.843 37.193 38.000 0.060 0.000 1.078 94 I HN 0.092 nan 8.210 nan 0.000 0.417 95 T N -3.333 111.213 114.554 -0.014 0.000 2.971 95 T HA 0.341 4.691 4.350 0.000 0.000 0.252 95 T C 1.529 176.153 174.700 -0.126 0.000 1.022 95 T CA 0.500 62.566 62.100 -0.057 0.000 0.980 95 T CB 0.938 69.773 68.868 -0.055 0.000 1.044 95 T HN 0.467 nan 8.240 nan 0.000 0.501 96 G N 1.130 109.831 108.800 -0.165 0.000 2.176 96 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 96 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 96 G C 0.052 174.738 174.900 -0.357 0.000 0.979 96 G CA -0.035 44.811 45.100 -0.424 0.000 0.641 96 G HN 0.732 nan 8.290 nan 0.000 0.530 97 V N 1.928 121.713 119.914 -0.215 0.000 2.470 97 V HA 0.282 4.402 4.120 0.000 0.000 0.276 97 V C 1.005 176.993 176.094 -0.177 0.000 1.040 97 V CA -0.693 61.510 62.300 -0.163 0.000 1.008 97 V CB 1.328 33.080 31.823 -0.118 0.000 0.990 97 V HN 0.473 nan 8.190 nan 0.000 0.477 98 N N 4.042 122.721 118.700 -0.036 0.000 2.411 98 N HA -0.031 4.709 4.740 0.000 0.000 0.261 98 N C 0.735 176.316 175.510 0.118 0.000 1.248 98 N CA 0.332 53.434 53.050 0.086 0.000 0.885 98 N CB 0.483 39.075 38.487 0.175 0.000 1.062 98 N HN 0.678 nan 8.380 nan 0.000 0.471 99 W N 2.250 123.698 121.300 0.248 0.000 2.392 99 W HA -0.061 4.599 4.660 0.000 0.000 0.279 99 W C 1.568 178.126 176.519 0.065 0.000 1.225 99 W CA -0.034 57.379 57.345 0.113 0.000 1.233 99 W CB -0.084 29.423 29.460 0.078 0.000 1.122 99 W HN 0.556 nan 8.180 nan 0.000 0.561 100 N N 0.416 119.343 118.700 0.378 0.000 2.362 100 N HA 0.001 4.741 4.740 0.000 0.000 0.211 100 N C 0.873 176.553 175.510 0.283 0.000 1.170 100 N CA 0.394 53.643 53.050 0.331 0.000 0.828 100 N CB -0.060 38.556 38.487 0.216 0.000 1.034 100 N HN -0.147 nan 8.380 nan 0.000 0.475 101 R N -0.320 120.313 120.500 0.221 0.000 2.565 101 R HA 0.233 4.573 4.340 0.000 0.000 0.347 101 R C 0.042 176.438 176.300 0.160 0.000 1.010 101 R CA -0.034 56.157 56.100 0.150 0.000 1.126 101 R CB 0.513 30.872 30.300 0.098 0.000 1.331 101 R HN 0.250 nan 8.270 nan 0.000 0.552 102 E N 0.079 120.366 120.200 0.145 0.000 2.476 102 E HA 0.102 4.452 4.350 0.000 0.000 0.196 102 E C -0.258 176.440 176.600 0.164 0.000 1.029 102 E CA -0.127 56.355 56.400 0.136 0.000 0.896 102 E CB 0.273 30.038 29.700 0.108 0.000 1.012 102 E HN 0.165 nan 8.360 nan 0.000 0.475 103 Y N 0.204 120.651 120.300 0.245 0.000 2.296 103 Y HA 0.122 4.672 4.550 0.000 0.000 0.343 103 Y C 0.600 176.722 175.900 0.369 0.000 1.292 103 Y CA -0.541 57.702 58.100 0.237 0.000 1.490 103 Y CB 0.426 38.971 38.460 0.143 0.000 1.359 103 Y HN -0.058 nan 8.280 nan 0.000 0.599 104 L N 2.256 123.690 121.223 0.351 0.000 2.282 104 L HA 0.333 4.673 4.340 0.000 0.000 0.288 104 L C -0.928 175.750 176.870 -0.319 0.000 1.033 104 L CA -0.480 54.402 54.840 0.070 0.000 0.807 104 L CB 0.779 42.800 42.059 -0.062 0.000 1.209 104 L HN 0.522 nan 8.230 nan 0.000 0.423 105 D N 3.312 123.281 120.400 -0.719 0.000 2.317 105 D HA 0.165 4.805 4.640 0.000 0.000 0.234 105 D C -0.471 175.488 176.300 -0.568 0.000 1.112 105 D CA -0.115 53.218 54.000 -1.112 0.000 0.840 105 D CB 0.416 40.279 40.800 -1.560 0.000 1.078 105 D HN 0.445 nan 8.370 nan 0.000 0.486 106 H N 2.615 121.529 119.070 -0.260 0.000 2.848 106 H HA 0.177 4.733 4.556 0.000 0.000 0.317 106 H C 1.335 176.529 175.328 -0.224 0.000 1.046 106 H CA 0.339 56.296 56.048 -0.153 0.000 1.470 106 H CB 1.466 31.151 29.762 -0.129 0.000 1.483 106 H HN 0.641 nan 8.280 nan 0.000 0.548 107 G N 4.437 113.253 108.800 0.026 0.000 2.551 107 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 107 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 107 G C 0.588 175.487 174.900 -0.000 0.000 1.137 107 G CA -0.262 44.828 45.100 -0.017 0.000 0.798 107 G HN 0.564 nan 8.290 nan 0.000 0.536 108 F N 0.799 120.760 119.950 0.019 0.000 2.595 108 F HA 0.300 4.827 4.527 0.000 0.000 0.359 108 F C 0.207 176.042 175.800 0.058 0.000 1.147 108 F CA -1.909 56.112 58.000 0.036 0.000 1.341 108 F CB 0.289 39.305 39.000 0.028 0.000 1.104 108 F HN -0.113 nan 8.300 nan 0.000 0.603 109 N N 3.817 122.649 118.700 0.220 0.000 2.405 109 N HA 0.073 4.813 4.740 0.000 0.000 0.260 109 N C 0.868 176.521 175.510 0.238 0.000 1.152 109 N CA 0.026 53.161 53.050 0.142 0.000 0.948 109 N CB 0.325 38.914 38.487 0.170 0.000 1.111 109 N HN 0.842 nan 8.380 nan 0.000 0.485 110 I N 2.111 122.720 120.570 0.065 0.000 2.394 110 I HA -0.208 3.962 4.170 0.000 0.000 0.251 110 I C 2.018 178.336 176.117 0.334 0.000 1.136 110 I CA 0.670 62.076 61.300 0.177 0.000 1.425 110 I CB 0.007 37.987 38.000 -0.034 0.000 1.079 110 I HN 0.546 nan 8.210 nan 0.000 0.425 111 E N 1.367 121.713 120.200 0.244 0.000 2.051 111 E HA -0.174 4.176 4.350 0.000 0.000 0.192 111 E C 2.117 178.921 176.600 0.339 0.000 0.991 111 E CA 1.710 58.284 56.400 0.289 0.000 0.799 111 E CB -0.280 29.539 29.700 0.198 0.000 0.748 111 E HN 0.223 nan 8.360 nan 0.000 0.449 112 V N -0.105 119.984 119.914 0.292 0.000 2.295 112 V HA -0.201 3.919 4.120 0.000 0.000 0.246 112 V C 2.061 178.339 176.094 0.307 0.000 1.049 112 V CA 1.978 64.427 62.300 0.249 0.000 1.024 112 V CB -0.806 31.145 31.823 0.213 0.000 0.648 112 V HN 0.497 nan 8.190 nan 0.000 0.447 113 W N -0.085 121.380 121.300 0.274 0.000 2.333 113 W HA -0.312 4.348 4.660 -0.000 0.000 0.316 113 W C 2.580 179.310 176.519 0.351 0.000 1.215 113 W CA 2.201 59.749 57.345 0.339 0.000 1.278 113 W CB -0.527 29.192 29.460 0.431 0.000 1.154 113 W HN 0.375 nan 8.180 nan 0.000 0.486 114 Y N 1.315 121.969 120.300 0.589 0.000 2.128 114 Y HA -0.367 4.183 4.550 0.000 0.000 0.284 114 Y C 2.573 178.531 175.900 0.098 0.000 1.154 114 Y CA 2.659 60.980 58.100 0.368 0.000 1.149 114 Y CB -0.901 37.742 38.460 0.304 0.000 0.976 114 Y HN -0.010 nan 8.280 nan 0.000 0.505 115 Q N 0.543 120.373 119.800 0.051 0.000 2.096 115 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 115 Q C 2.023 177.892 176.000 -0.218 0.000 0.982 115 Q CA 2.160 57.885 55.803 -0.129 0.000 0.850 115 Q CB -0.525 28.202 28.738 -0.018 0.000 0.901 115 Q HN 0.696 nan 8.270 nan 0.000 0.422 116 E N -0.562 119.517 120.200 -0.202 0.000 2.409 116 E HA -0.142 4.208 4.350 0.000 0.000 0.198 116 E C 0.668 176.883 176.600 -0.642 0.000 1.024 116 E CA 0.651 56.838 56.400 -0.355 0.000 0.861 116 E CB 0.001 29.474 29.700 -0.378 0.000 0.788 116 E HN 0.526 nan 8.360 nan 0.000 0.521 117 H N -1.870 116.832 119.070 -0.614 0.000 3.058 117 H HA 0.100 4.656 4.556 -0.000 0.000 0.266 117 H C 1.794 176.644 175.328 -0.797 0.000 1.135 117 H CA 0.421 55.995 56.048 -0.791 0.000 1.174 117 H CB 0.644 29.785 29.762 -1.035 0.000 1.581 117 H HN 0.056 nan 8.280 nan 0.000 0.553 118 S N 0.578 115.896 115.700 -0.637 0.000 2.419 118 S HA -0.264 4.206 4.470 0.000 0.000 0.235 118 S C 1.879 176.298 174.600 -0.302 0.000 1.019 118 S CA 1.455 59.267 58.200 -0.647 0.000 0.982 118 S CB -0.533 62.271 63.200 -0.660 0.000 0.789 118 S HN 0.737 nan 8.310 nan 0.000 0.490 119 H N 1.323 120.275 119.070 -0.197 0.000 2.521 119 H HA 0.231 4.787 4.556 -0.000 0.000 0.286 119 H C 0.767 176.056 175.328 -0.064 0.000 1.034 119 H CA 0.203 56.183 56.048 -0.113 0.000 1.278 119 H CB -0.676 29.014 29.762 -0.120 0.000 1.386 119 H HN 0.383 nan 8.280 nan 0.000 0.567 120 L N 3.051 124.012 121.223 -0.436 0.000 2.436 120 L HA 0.042 4.382 4.340 0.000 0.000 0.265 120 L C 0.784 177.626 176.870 -0.048 0.000 1.168 120 L CA -0.629 54.095 54.840 -0.193 0.000 0.815 120 L CB 0.611 42.541 42.059 -0.214 0.000 1.109 120 L HN 0.273 nan 8.230 nan 0.000 0.462 121 D N 0.072 120.478 120.400 0.010 0.000 2.384 121 D HA -0.033 4.607 4.640 0.000 0.000 0.244 121 D C 0.337 176.674 176.300 0.061 0.000 1.251 121 D CA -0.406 53.617 54.000 0.039 0.000 0.961 121 D CB 0.575 41.401 40.800 0.042 0.000 1.116 121 D HN 0.399 nan 8.370 nan 0.000 0.484 122 D N -0.322 120.122 120.400 0.073 0.000 2.087 122 D HA -0.158 4.483 4.640 0.000 0.000 0.192 122 D C 1.400 177.765 176.300 0.108 0.000 0.993 122 D CA 1.303 55.361 54.000 0.096 0.000 0.828 122 D CB -0.346 40.501 40.800 0.079 0.000 0.968 122 D HN 0.434 nan 8.370 nan 0.000 0.448 123 D N -0.366 120.085 120.400 0.084 0.000 2.149 123 D HA -0.095 4.545 4.640 0.000 0.000 0.198 123 D C 1.961 178.328 176.300 0.112 0.000 0.990 123 D CA 1.197 55.249 54.000 0.088 0.000 0.839 123 D CB -0.425 40.411 40.800 0.061 0.000 0.948 123 D HN 0.212 nan 8.370 nan 0.000 0.460 124 T N 0.680 115.294 114.554 0.100 0.000 2.896 124 T HA 0.004 4.354 4.350 0.000 0.000 0.263 124 T C 2.072 176.860 174.700 0.147 0.000 1.050 124 T CA 0.108 62.271 62.100 0.105 0.000 1.140 124 T CB -0.148 68.762 68.868 0.070 0.000 0.877 124 T HN 0.106 nan 8.240 nan 0.000 0.457 125 L N 0.603 121.916 121.223 0.151 0.000 2.046 125 L HA -0.003 4.337 4.340 0.000 0.000 0.208 125 L C 2.207 179.294 176.870 0.362 0.000 1.077 125 L CA 1.375 56.353 54.840 0.231 0.000 0.747 125 L CB -0.288 41.888 42.059 0.195 0.000 0.896 125 L HN 0.231 nan 8.230 nan 0.000 0.432 126 I N -0.763 120.002 120.570 0.326 0.000 2.179 126 I HA -0.295 3.875 4.170 0.000 0.000 0.242 126 I C 2.372 178.753 176.117 0.441 0.000 1.088 126 I CA 1.699 63.274 61.300 0.458 0.000 1.357 126 I CB -0.557 37.627 38.000 0.307 0.000 1.051 126 I HN 0.251 nan 8.210 nan 0.000 0.409 127 T N 0.799 115.521 114.554 0.280 0.000 2.720 127 T HA -0.199 4.151 4.350 0.000 0.000 0.268 127 T C 2.022 176.855 174.700 0.222 0.000 1.037 127 T CA 1.573 63.804 62.100 0.219 0.000 1.144 127 T CB -0.324 68.634 68.868 0.150 0.000 0.864 127 T HN 0.490 nan 8.240 nan 0.000 0.444 128 A N 0.668 123.644 122.820 0.260 0.000 1.902 128 A HA -0.006 4.314 4.320 0.000 0.000 0.217 128 A C 2.012 179.786 177.584 0.316 0.000 1.181 128 A CA 1.241 53.448 52.037 0.284 0.000 0.623 128 A CB -0.886 18.290 19.000 0.295 0.000 0.818 128 A HN 0.467 nan 8.150 nan 0.000 0.443 129 F N 0.463 120.463 119.950 0.084 0.000 2.146 129 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 129 F C 2.354 177.899 175.800 -0.425 0.000 1.096 129 F CA 1.753 59.433 58.000 -0.534 0.000 1.275 129 F CB -0.288 38.163 39.000 -0.915 0.000 1.008 129 F HN 0.231 nan 8.300 nan 0.000 0.480 130 R N 0.384 120.900 120.500 0.027 0.000 2.083 130 R HA -0.174 4.166 4.340 0.000 0.000 0.237 130 R C 2.318 178.560 176.300 -0.095 0.000 1.137 130 R CA 1.559 57.711 56.100 0.087 0.000 0.951 130 R CB -0.693 29.813 30.300 0.344 0.000 0.851 130 R HN 0.317 nan 8.270 nan 0.000 0.434 131 A N -0.093 122.703 122.820 -0.040 0.000 1.902 131 A HA -0.139 4.181 4.320 0.000 0.000 0.217 131 A C 2.191 179.676 177.584 -0.165 0.000 1.181 131 A CA 2.030 54.034 52.037 -0.054 0.000 0.623 131 A CB -0.922 18.087 19.000 0.014 0.000 0.818 131 A HN 0.497 nan 8.150 nan 0.000 0.443 132 T N 0.596 114.983 114.554 -0.278 0.000 2.708 132 T HA -0.097 4.253 4.350 0.000 0.000 0.266 132 T C 1.819 176.156 174.700 -0.605 0.000 1.037 132 T CA 1.480 63.308 62.100 -0.453 0.000 1.146 132 T CB -0.402 68.082 68.868 -0.641 0.000 0.865 132 T HN 0.384 nan 8.240 nan 0.000 0.435 133 L N 0.707 121.465 121.223 -0.774 0.000 2.017 133 L HA -0.102 4.238 4.340 0.000 0.000 0.208 133 L C 2.706 179.352 176.870 -0.374 0.000 1.073 133 L CA 1.064 55.377 54.840 -0.877 0.000 0.745 133 L CB -0.908 40.412 42.059 -1.232 0.000 0.894 133 L HN 0.149 nan 8.230 nan 0.000 0.432 134 V N 0.051 119.841 119.914 -0.207 0.000 2.287 134 V HA -0.294 3.826 4.120 0.000 0.000 0.248 134 V C 2.558 178.630 176.094 -0.038 0.000 1.053 134 V CA 2.129 64.411 62.300 -0.029 0.000 1.027 134 V CB -0.505 31.312 31.823 -0.010 0.000 0.646 134 V HN 0.454 nan 8.190 nan 0.000 0.447 135 E N 0.286 120.426 120.200 -0.099 0.000 2.072 135 E HA -0.201 4.149 4.350 0.000 0.000 0.191 135 E C 2.171 178.738 176.600 -0.054 0.000 0.985 135 E CA 1.292 57.648 56.400 -0.074 0.000 0.801 135 E CB -0.256 29.388 29.700 -0.093 0.000 0.750 135 E HN 0.534 nan 8.360 nan 0.000 0.452 136 E N -0.180 119.965 120.200 -0.091 0.000 2.110 136 E HA -0.162 4.188 4.350 0.000 0.000 0.193 136 E C 2.280 178.950 176.600 0.118 0.000 0.988 136 E CA 1.110 57.518 56.400 0.015 0.000 0.804 136 E CB -0.570 29.150 29.700 0.034 0.000 0.745 136 E HN 0.379 nan 8.360 nan 0.000 0.458 137 C N 0.816 120.202 119.300 0.144 0.000 2.429 137 C HA -0.078 4.382 4.460 0.000 0.000 0.277 137 C C 2.890 177.911 174.990 0.051 0.000 1.262 137 C CA 0.805 59.895 59.018 0.120 0.000 1.733 137 C CB -1.070 26.752 27.740 0.135 0.000 2.010 137 C HN 0.489 nan 8.230 nan 0.000 0.483 138 A N 0.507 123.348 122.820 0.035 0.000 1.877 138 A HA -0.242 4.078 4.320 0.000 0.000 0.216 138 A C 2.259 179.859 177.584 0.026 0.000 1.186 138 A CA 1.930 53.979 52.037 0.020 0.000 0.620 138 A CB -0.699 18.307 19.000 0.010 0.000 0.822 138 A HN 0.644 nan 8.150 nan 0.000 0.443 139 R N -0.863 119.655 120.500 0.030 0.000 2.105 139 R HA -0.210 4.130 4.340 0.000 0.000 0.239 139 R C 2.352 178.687 176.300 0.057 0.000 1.135 139 R CA 1.887 58.011 56.100 0.039 0.000 0.967 139 R CB -0.203 30.118 30.300 0.035 0.000 0.861 139 R HN 0.404 nan 8.270 nan 0.000 0.442 140 R N 0.542 121.082 120.500 0.066 0.000 2.096 140 R HA -0.036 4.304 4.340 0.000 0.000 0.235 140 R C 1.967 178.313 176.300 0.077 0.000 1.127 140 R CA 1.439 57.591 56.100 0.085 0.000 0.968 140 R CB -0.355 29.994 30.300 0.081 0.000 0.861 140 R HN 0.308 nan 8.270 nan 0.000 0.440 141 L N 0.110 121.358 121.223 0.041 0.000 2.418 141 L HA 0.052 4.392 4.340 0.000 0.000 0.218 141 L C 0.442 177.341 176.870 0.048 0.000 1.125 141 L CA 0.088 54.950 54.840 0.036 0.000 0.835 141 L CB -0.345 41.717 42.059 0.005 0.000 0.953 141 L HN 0.141 nan 8.230 nan 0.000 0.454 142 N N 1.795 120.524 118.700 0.049 0.000 2.558 142 N HA 0.108 4.848 4.740 0.000 0.000 0.233 142 N C -1.115 174.436 175.510 0.067 0.000 1.038 142 N CA 0.073 53.151 53.050 0.047 0.000 0.934 142 N CB 0.112 38.620 38.487 0.035 0.000 1.175 142 N HN 0.004 nan 8.380 nan 0.000 0.512 143 N N 3.861 122.608 118.700 0.080 0.000 2.503 143 N HA 0.322 5.062 4.740 0.000 0.000 0.287 143 N C -2.280 173.290 175.510 0.100 0.000 1.096 143 N CA -1.378 51.745 53.050 0.121 0.000 0.936 143 N CB 1.949 40.531 38.487 0.158 0.000 1.570 143 N HN 0.234 nan 8.380 nan 0.000 0.504 144 P HA 0.013 nan 4.420 nan 0.000 0.225 144 P C 0.654 177.865 177.300 -0.148 0.000 1.148 144 P CA 0.881 63.934 63.100 -0.079 0.000 0.779 144 P CB 0.143 31.743 31.700 -0.167 0.000 0.780 145 W N 0.689 122.002 121.300 0.021 0.000 3.139 145 W HA 0.340 5.000 4.660 -0.000 0.000 0.260 145 W C 1.343 177.878 176.519 0.027 0.000 1.312 145 W CA 1.232 58.590 57.345 0.021 0.000 1.606 145 W CB -0.331 29.140 29.460 0.018 0.000 1.118 145 W HN 0.071 nan 8.180 nan 0.000 0.675 146 G N 0.574 109.499 108.800 0.209 0.000 2.782 146 G HA2 -0.024 3.936 3.960 0.000 0.000 0.228 146 G HA3 -0.024 3.936 3.960 0.000 0.000 0.228 146 G C -0.677 174.322 174.900 0.165 0.000 1.372 146 G CA -0.434 44.755 45.100 0.149 0.000 0.862 146 G HN 0.715 nan 8.290 nan 0.000 0.547 147 V N -3.426 116.575 119.914 0.145 0.000 3.078 147 V HA 0.948 5.068 4.120 0.000 0.000 0.311 147 V C 0.809 176.992 176.094 0.149 0.000 1.138 147 V CA 0.342 62.744 62.300 0.170 0.000 1.007 147 V CB 1.386 33.365 31.823 0.260 0.000 1.045 147 V HN 2.493 nan 8.190 nan 0.000 0.432 148 T N -0.703 113.941 114.554 0.149 0.000 2.855 148 T HA 0.120 4.470 4.350 0.000 0.000 0.322 148 T C 1.205 176.008 174.700 0.172 0.000 1.088 148 T CA 0.908 63.093 62.100 0.142 0.000 1.104 148 T CB 0.423 69.363 68.868 0.120 0.000 0.996 148 T HN 0.973 nan 8.240 nan 0.000 0.549 149 T N 2.148 116.808 114.554 0.177 0.000 2.665 149 T HA -0.038 4.312 4.350 0.000 0.000 0.268 149 T C 2.270 177.112 174.700 0.236 0.000 1.035 149 T CA 1.748 63.963 62.100 0.192 0.000 1.151 149 T CB -1.051 67.962 68.868 0.241 0.000 0.862 149 T HN 0.874 nan 8.240 nan 0.000 0.438 150 G N -0.081 108.953 108.800 0.390 0.000 2.403 150 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 150 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 150 G C 1.361 176.395 174.900 0.223 0.000 1.154 150 G CA 0.813 46.190 45.100 0.462 0.000 0.784 150 G HN 0.530 nan 8.290 nan 0.000 0.538 151 H N 0.469 119.586 119.070 0.078 0.000 2.357 151 H HA 0.062 4.618 4.556 0.000 0.000 0.301 151 H C 2.543 177.864 175.328 -0.011 0.000 1.082 151 H CA 1.629 57.683 56.048 0.010 0.000 1.342 151 H CB -0.082 29.697 29.762 0.028 0.000 1.389 151 H HN 0.314 nan 8.280 nan 0.000 0.511 152 R N -0.328 120.192 120.500 0.033 0.000 2.083 152 R HA -0.133 4.207 4.340 0.000 0.000 0.237 152 R C 2.203 178.450 176.300 -0.088 0.000 1.137 152 R CA 1.624 57.697 56.100 -0.046 0.000 0.951 152 R CB -0.453 29.852 30.300 0.009 0.000 0.851 152 R HN 0.379 nan 8.270 nan 0.000 0.434 153 L N 0.704 121.882 121.223 -0.075 0.000 1.989 153 L HA -0.105 4.235 4.340 0.000 0.000 0.211 153 L C 2.318 179.091 176.870 -0.162 0.000 1.071 153 L CA 2.363 57.131 54.840 -0.119 0.000 0.749 153 L CB -0.816 41.143 42.059 -0.167 0.000 0.890 153 L HN 0.275 nan 8.230 nan 0.000 0.431 154 A N -1.141 121.523 122.820 -0.261 0.000 1.902 154 A HA -0.146 4.174 4.320 0.000 0.000 0.217 154 A C 2.251 179.665 177.584 -0.284 0.000 1.181 154 A CA 2.063 53.774 52.037 -0.543 0.000 0.623 154 A CB -1.163 17.300 19.000 -0.894 0.000 0.818 154 A HN 0.342 nan 8.150 nan 0.000 0.443 155 V N -0.163 119.588 119.914 -0.271 0.000 2.427 155 V HA -0.203 3.917 4.120 0.000 0.000 0.248 155 V C 2.711 178.756 176.094 -0.082 0.000 1.051 155 V CA 2.353 64.541 62.300 -0.187 0.000 1.048 155 V CB -1.219 30.406 31.823 -0.331 0.000 0.666 155 V HN 0.622 nan 8.190 nan 0.000 0.456 156 T N 0.648 115.154 114.554 -0.081 0.000 2.708 156 T HA -0.136 4.214 4.350 0.000 0.000 0.266 156 T C 1.896 176.585 174.700 -0.019 0.000 1.037 156 T CA 1.582 63.657 62.100 -0.041 0.000 1.146 156 T CB -0.305 68.540 68.868 -0.040 0.000 0.865 156 T HN 0.308 nan 8.240 nan 0.000 0.435 157 L N 0.720 121.948 121.223 0.010 0.000 2.046 157 L HA -0.133 4.207 4.340 0.000 0.000 0.208 157 L C 2.932 179.761 176.870 -0.068 0.000 1.077 157 L CA 1.405 56.282 54.840 0.062 0.000 0.747 157 L CB -0.570 41.605 42.059 0.193 0.000 0.896 157 L HN 0.305 nan 8.230 nan 0.000 0.432 158 Q N -0.309 119.495 119.800 0.007 0.000 2.119 158 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 158 Q C 1.540 177.410 176.000 -0.217 0.000 0.972 158 Q CA 0.887 56.612 55.803 -0.131 0.000 0.847 158 Q CB 0.161 28.910 28.738 0.019 0.000 0.903 158 Q HN 0.386 nan 8.270 nan 0.000 0.433 162 H N 1.186 120.225 119.070 -0.052 0.000 2.457 162 H HA 0.004 4.560 4.556 0.000 0.000 0.297 162 H C 1.901 177.292 175.328 0.105 0.000 1.092 162 H CA 1.602 57.708 56.048 0.097 0.000 1.309 162 H CB -0.031 29.786 29.762 0.092 0.000 1.382 162 H HN 0.533 nan 8.280 nan 0.000 0.535 163 R N 0.125 120.715 120.500 0.149 0.000 2.236 163 R HA 0.182 4.522 4.340 0.000 0.000 0.208 163 R C 0.945 177.304 176.300 0.098 0.000 1.036 163 R CA 0.419 56.585 56.100 0.111 0.000 1.001 163 R CB 0.405 30.746 30.300 0.068 0.000 0.896 163 R HN 0.072 nan 8.270 nan 0.000 0.464 164 A N 0.675 123.551 122.820 0.093 0.000 2.282 164 A HA 0.196 4.516 4.320 0.000 0.000 0.319 164 A C -0.017 177.588 177.584 0.035 0.000 1.121 164 A CA -0.697 51.394 52.037 0.090 0.000 0.836 164 A CB 0.775 19.870 19.000 0.157 0.000 1.146 164 A HN -0.024 nan 8.150 nan 0.000 0.494 165 D N -0.073 120.330 120.400 0.005 0.000 2.249 165 D HA 0.130 4.770 4.640 0.000 0.000 0.205 165 D C 0.012 176.304 176.300 -0.013 0.000 0.962 165 D CA 1.403 55.360 54.000 -0.071 0.000 0.860 165 D CB 0.202 40.960 40.800 -0.070 0.000 0.955 165 D HN 0.479 nan 8.370 nan 0.000 0.505 166 I N 0.841 121.452 120.570 0.069 0.000 2.499 166 I HA 0.207 4.377 4.170 0.000 0.000 0.288 166 I C -0.959 175.267 176.117 0.182 0.000 1.048 166 I CA -0.774 60.611 61.300 0.141 0.000 1.062 166 I CB 3.096 41.203 38.000 0.179 0.000 1.238 166 I HN -0.416 nan 8.210 nan 0.000 0.426 167 V N 7.138 127.167 119.914 0.193 0.000 2.409 167 V HA 0.488 4.608 4.120 0.000 0.000 0.291 167 V C -0.303 175.894 176.094 0.171 0.000 1.020 167 V CA -0.486 61.949 62.300 0.226 0.000 0.848 167 V CB 1.931 33.871 31.823 0.194 0.000 0.990 167 V HN 0.458 nan 8.190 nan 0.000 0.430 168 L N 3.957 125.271 121.223 0.152 0.000 2.319 168 L HA 0.577 4.917 4.340 0.000 0.000 0.281 168 L C -0.884 176.022 176.870 0.060 0.000 1.005 168 L CA -0.436 54.448 54.840 0.073 0.000 0.828 168 L CB 1.919 44.018 42.059 0.068 0.000 1.227 168 L HN 0.524 nan 8.230 nan 0.000 0.415 169 D N 4.399 124.835 120.400 0.060 0.000 2.373 169 D HA 0.392 5.032 4.640 0.000 0.000 0.227 169 D C -0.688 175.690 176.300 0.130 0.000 1.091 169 D CA -0.161 53.899 54.000 0.100 0.000 0.840 169 D CB 1.122 42.002 40.800 0.134 0.000 1.060 169 D HN 0.294 nan 8.370 nan 0.000 0.502 170 L N 4.935 126.182 121.223 0.039 0.000 2.257 170 L HA 0.395 4.735 4.340 0.000 0.000 0.290 170 L C 0.616 177.451 176.870 -0.057 0.000 1.044 170 L CA -0.509 54.340 54.840 0.015 0.000 0.810 170 L CB 0.798 42.842 42.059 -0.025 0.000 1.193 170 L HN 0.354 nan 8.230 nan 0.000 0.425 171 H N 1.143 120.204 119.070 -0.015 0.000 2.824 171 H HA 0.638 5.194 4.556 0.000 0.000 0.345 171 H C -0.429 174.906 175.328 0.012 0.000 1.252 171 H CA -0.530 55.534 56.048 0.027 0.000 1.246 171 H CB 2.633 32.429 29.762 0.057 0.000 1.908 171 H HN 0.578 nan 8.280 nan 0.000 0.601 172 T N -1.644 113.027 114.554 0.195 0.000 2.887 172 T HA 0.577 4.927 4.350 0.000 0.000 0.292 172 T C 0.298 175.089 174.700 0.151 0.000 1.087 172 T CA -0.624 61.545 62.100 0.115 0.000 1.009 172 T CB 1.862 70.771 68.868 0.069 0.000 1.203 172 T HN 0.655 nan 8.240 nan 0.000 0.518 173 G N 0.492 109.377 108.800 0.141 0.000 2.532 173 G HA2 0.633 4.593 3.960 0.000 0.000 0.291 173 G HA3 0.633 4.593 3.960 0.000 0.000 0.291 173 G C -1.980 172.967 174.900 0.079 0.000 1.349 173 G CA -1.547 43.654 45.100 0.170 0.000 1.038 173 G HN 0.609 nan 8.290 nan 0.000 0.518 174 P HA 0.100 nan 4.420 nan 0.000 0.200 174 P C 0.085 177.309 177.300 -0.127 0.000 1.198 174 P CA 0.791 63.869 63.100 -0.036 0.000 0.892 174 P CB 0.226 31.895 31.700 -0.051 0.000 0.724 175 K N 0.514 120.742 120.400 -0.288 0.000 2.334 175 K HA 0.538 4.858 4.320 0.000 0.000 0.265 175 K C -0.921 175.468 176.600 -0.352 0.000 1.039 175 K CA -0.535 55.498 56.287 -0.423 0.000 0.920 175 K CB -0.086 31.893 32.500 -0.869 0.000 1.160 175 K HN 0.072 nan 8.250 nan 0.000 0.451 176 S N 3.062 118.672 115.700 -0.149 0.000 2.556 176 S HA 0.553 5.023 4.470 0.000 0.000 0.271 176 S C -0.587 174.034 174.600 0.036 0.000 1.135 176 S CA -0.746 57.436 58.200 -0.031 0.000 0.858 176 S CB 0.185 63.440 63.200 0.093 0.000 1.114 176 S HN 0.824 nan 8.310 nan 0.000 0.468 177 C N 2.493 121.837 119.300 0.074 0.000 2.403 177 C HA 0.664 5.124 4.460 0.000 0.000 0.361 177 C C 0.137 175.259 174.990 0.220 0.000 1.274 177 C CA -0.877 58.213 59.018 0.119 0.000 2.433 177 C CB -0.603 27.209 27.740 0.120 0.000 2.323 177 C HN 0.895 nan 8.230 nan 0.000 0.614 178 K N 2.514 123.020 120.400 0.178 0.000 2.379 178 K HA 0.360 4.680 4.320 0.000 0.000 0.284 178 K C 0.171 176.909 176.600 0.230 0.000 1.044 178 K CA 0.431 56.810 56.287 0.153 0.000 0.974 178 K CB 0.204 32.750 32.500 0.077 0.000 0.962 178 K HN 0.955 nan 8.250 nan 0.000 0.474 179 H N 1.124 120.191 119.070 -0.005 0.000 2.977 179 H HA 0.578 5.134 4.556 0.000 0.000 0.350 179 H C -1.764 173.485 175.328 -0.133 0.000 1.238 179 H CA -1.238 54.768 56.048 -0.069 0.000 1.124 179 H CB 1.201 30.891 29.762 -0.121 0.000 1.866 179 H HN 0.366 nan 8.280 nan 0.000 0.550 180 L N 1.189 122.313 121.223 -0.163 0.000 2.408 180 L HA 0.445 4.785 4.340 0.000 0.000 0.268 180 L C -1.888 174.804 176.870 -0.298 0.000 0.986 180 L CA -0.613 54.079 54.840 -0.246 0.000 0.820 180 L CB 1.800 43.700 42.059 -0.264 0.000 1.303 180 L HN 0.575 nan 8.230 nan 0.000 0.411 181 Y N 3.910 124.105 120.300 -0.174 0.000 2.328 181 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 181 Y C -0.015 175.803 175.900 -0.138 0.000 1.008 181 Y CA -0.063 57.968 58.100 -0.115 0.000 1.129 181 Y CB 1.736 40.160 38.460 -0.061 0.000 1.185 181 Y HN 0.710 nan 8.280 nan 0.000 0.476 182 C N 7.280 126.569 119.300 -0.019 0.000 2.481 182 C HA 0.599 5.059 4.460 0.000 0.000 0.324 182 C C -2.736 172.148 174.990 -0.176 0.000 1.170 182 C CA -2.492 56.447 59.018 -0.132 0.000 1.361 182 C CB 0.947 28.585 27.740 -0.171 0.000 1.977 182 C HN 0.565 nan 8.230 nan 0.000 0.459 183 P HA 0.195 nan 4.420 nan 0.000 0.271 183 P C 0.417 177.438 177.300 -0.466 0.000 1.218 183 P CA 0.403 63.176 63.100 -0.545 0.000 0.780 183 P CB 0.544 31.443 31.700 -1.334 0.000 0.901 184 E N 1.315 121.478 120.200 -0.061 0.000 2.171 184 E HA -0.242 4.108 4.350 0.000 0.000 0.197 184 E C 1.437 178.009 176.600 -0.047 0.000 0.997 184 E CA 1.436 57.895 56.400 0.099 0.000 0.810 184 E CB -0.586 29.376 29.700 0.437 0.000 0.738 184 E HN 0.660 nan 8.360 nan 0.000 0.467 185 Y N 0.256 120.353 120.300 -0.339 0.000 2.571 185 Y HA 0.097 4.647 4.550 -0.000 0.000 0.294 185 Y C 1.029 176.786 175.900 -0.238 0.000 1.141 185 Y CA 0.609 58.485 58.100 -0.373 0.000 1.308 185 Y CB 0.055 38.014 38.460 -0.835 0.000 1.002 185 Y HN -0.155 nan 8.280 nan 0.000 0.551 186 E N 1.121 120.981 120.200 -0.566 0.000 4.170 186 E HA 0.150 4.500 4.350 0.000 0.000 0.215 186 E C 1.123 177.618 176.600 -0.175 0.000 1.119 186 E CA -0.261 55.968 56.400 -0.286 0.000 1.396 186 E CB 0.172 29.680 29.700 -0.319 0.000 1.182 186 E HN 0.454 nan 8.360 nan 0.000 0.438 187 R N 0.283 120.720 120.500 -0.105 0.000 2.159 187 R HA -0.139 4.201 4.340 0.000 0.000 0.237 187 R C 1.868 178.161 176.300 -0.012 0.000 1.131 187 R CA 2.206 58.273 56.100 -0.056 0.000 0.982 187 R CB -0.032 30.265 30.300 -0.005 0.000 0.868 187 R HN 0.273 nan 8.270 nan 0.000 0.453 188 S N 0.000 115.721 115.700 0.035 0.000 2.419 188 S HA -0.122 4.348 4.470 0.000 0.000 0.235 188 S C 2.126 176.835 174.600 0.180 0.000 1.019 188 S CA 0.882 59.133 58.200 0.086 0.000 0.982 188 S CB -0.287 63.003 63.200 0.150 0.000 0.789 188 S HN 0.473 nan 8.310 nan 0.000 0.490 189 A N 2.341 125.296 122.820 0.225 0.000 1.948 189 A HA 0.132 4.452 4.320 0.000 0.000 0.220 189 A C 2.572 180.345 177.584 0.316 0.000 1.177 189 A CA 1.932 54.191 52.037 0.370 0.000 0.636 189 A CB -1.569 17.541 19.000 0.182 0.000 0.815 189 A HN 0.959 nan 8.150 nan 0.000 0.449 190 A N -1.118 121.776 122.820 0.123 0.000 1.986 190 A HA -0.217 4.103 4.320 0.000 0.000 0.220 190 A C 2.002 179.569 177.584 -0.029 0.000 1.171 190 A CA 1.690 53.764 52.037 0.062 0.000 0.640 190 A CB -0.447 18.515 19.000 -0.064 0.000 0.811 190 A HN 0.543 nan 8.150 nan 0.000 0.451 191 Q N -1.528 118.145 119.800 -0.212 0.000 2.291 191 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 191 Q C 1.396 177.004 176.000 -0.653 0.000 0.970 191 Q CA 1.324 56.830 55.803 -0.495 0.000 0.876 191 Q CB -0.329 27.965 28.738 -0.740 0.000 0.935 191 Q HN 0.920 nan 8.270 nan 0.000 0.455 192 Y N -1.425 118.801 120.300 -0.124 0.000 2.436 192 Y HA 0.070 4.620 4.550 0.000 0.000 0.288 192 Y C 0.829 176.572 175.900 -0.263 0.000 1.112 192 Y CA -0.344 57.623 58.100 -0.223 0.000 1.220 192 Y CB -0.006 38.308 38.460 -0.245 0.000 1.073 192 Y HN -0.084 nan 8.280 nan 0.000 0.552 193 F N -0.109 119.874 119.950 0.055 0.000 2.399 193 F HA 0.194 4.721 4.527 0.000 0.000 0.313 193 F C 1.103 176.876 175.800 -0.046 0.000 1.202 193 F CA -0.108 57.890 58.000 -0.003 0.000 1.192 193 F CB 0.450 39.416 39.000 -0.058 0.000 1.256 193 F HN -0.393 nan 8.300 nan 0.000 0.558 194 S N 1.888 117.690 115.700 0.169 0.000 2.979 194 S HA 0.459 4.929 4.470 0.000 0.000 0.210 194 S C -0.353 174.273 174.600 0.044 0.000 1.364 194 S CA -0.215 58.023 58.200 0.062 0.000 1.208 194 S CB -0.866 62.363 63.200 0.048 0.000 1.167 194 S HN 0.283 nan 8.310 nan 0.000 0.519 195 I N 2.844 123.429 120.570 0.025 0.000 2.468 195 I HA 0.291 4.461 4.170 0.000 0.000 0.285 195 I C -1.795 174.276 176.117 -0.078 0.000 1.039 195 I CA -2.286 59.008 61.300 -0.009 0.000 1.074 195 I CB 2.724 40.710 38.000 -0.024 0.000 1.228 195 I HN 0.061 nan 8.210 nan 0.000 0.436 196 P HA -0.075 nan 4.420 nan 0.000 0.221 196 P C -0.415 176.540 177.300 -0.575 0.000 1.150 196 P CA 1.243 64.152 63.100 -0.319 0.000 0.800 196 P CB 0.185 31.710 31.700 -0.292 0.000 0.787 197 Y N -0.922 119.371 120.300 -0.012 0.000 2.361 197 Y HA 0.450 5.000 4.550 0.000 0.000 0.337 197 Y C 0.270 176.078 175.900 -0.152 0.000 0.965 197 Y CA -0.542 57.514 58.100 -0.073 0.000 1.091 197 Y CB 1.840 40.244 38.460 -0.093 0.000 1.182 197 Y HN -0.368 nan 8.280 nan 0.000 0.450 198 T N 4.890 119.386 114.554 -0.097 0.000 2.824 198 T HA 0.562 4.912 4.350 0.000 0.000 0.282 198 T C -0.697 173.821 174.700 -0.304 0.000 0.993 198 T CA -0.683 61.290 62.100 -0.212 0.000 0.967 198 T CB 0.799 69.543 68.868 -0.208 0.000 0.960 198 T HN 0.353 nan 8.240 nan 0.000 0.441 199 L N 3.680 124.670 121.223 -0.388 0.000 2.264 199 L HA 0.504 4.844 4.340 0.000 0.000 0.289 199 L C -0.399 176.340 176.870 -0.219 0.000 1.044 199 L CA -0.713 53.899 54.840 -0.380 0.000 0.807 199 L CB 0.812 42.514 42.059 -0.595 0.000 1.192 199 L HN 0.399 nan 8.230 nan 0.000 0.425 200 L N 5.684 126.795 121.223 -0.186 0.000 2.265 200 L HA 0.523 4.863 4.340 0.000 0.000 0.288 200 L C -0.039 176.899 176.870 0.114 0.000 1.058 200 L CA -0.355 54.429 54.840 -0.092 0.000 0.809 200 L CB 0.938 42.843 42.059 -0.257 0.000 1.179 200 L HN 0.554 nan 8.230 nan 0.000 0.429 201 I N 1.990 122.666 120.570 0.177 0.000 2.603 201 I HA 0.732 4.902 4.170 0.000 0.000 0.300 201 I C -2.586 173.752 176.117 0.370 0.000 1.017 201 I CA -2.305 59.169 61.300 0.290 0.000 1.098 201 I CB 2.378 40.584 38.000 0.343 0.000 1.279 201 I HN 0.286 nan 8.210 nan 0.000 0.437 202 P HA 0.149 nan 4.420 nan 0.000 0.284 202 P C -0.922 176.436 177.300 0.097 0.000 1.292 202 P CA -0.548 62.690 63.100 0.230 0.000 0.800 202 P CB 0.585 32.360 31.700 0.125 0.000 1.188 203 N N -0.001 118.379 118.700 -0.534 0.000 2.739 203 N HA 0.168 4.908 4.740 0.000 0.000 0.266 203 N C -1.055 174.401 175.510 -0.091 0.000 1.168 203 N CA 0.343 53.026 53.050 -0.611 0.000 1.055 203 N CB -1.212 36.408 38.487 -1.446 0.000 1.393 203 N HN 0.239 nan 8.380 nan 0.000 0.514 204 S N 2.917 118.722 115.700 0.175 0.000 2.546 204 S HA 0.420 4.890 4.470 0.000 0.000 0.272 204 S C -1.503 173.208 174.600 0.184 0.000 1.140 204 S CA -0.761 57.527 58.200 0.146 0.000 0.920 204 S CB 0.223 63.490 63.200 0.111 0.000 1.083 204 S HN 0.306 nan 8.310 nan 0.000 0.476 205 F N 3.840 123.808 119.950 0.031 0.000 2.411 205 F HA 0.660 5.187 4.527 -0.000 0.000 0.355 205 F C 0.897 176.704 175.800 0.011 0.000 1.117 205 F CA -0.024 57.972 58.000 -0.007 0.000 1.139 205 F CB 1.178 40.168 39.000 -0.017 0.000 1.120 205 F HN 0.676 nan 8.300 nan 0.000 0.493 206 G N 2.504 110.938 108.800 -0.609 0.000 3.969 206 G HA2 0.405 4.365 3.960 0.000 0.000 0.291 206 G HA3 0.405 4.365 3.960 0.000 0.000 0.291 206 G C 0.796 175.399 174.900 -0.495 0.000 1.016 206 G CA 0.022 44.905 45.100 -0.361 0.000 0.819 206 G HN 1.487 nan 8.290 nan 0.000 0.493 207 G N -0.964 107.153 108.800 -1.139 0.000 2.194 207 G HA2 0.117 4.077 3.960 0.000 0.000 0.236 207 G HA3 0.117 4.077 3.960 0.000 0.000 0.236 207 G C 0.718 175.503 174.900 -0.192 0.000 0.987 207 G CA 0.422 45.234 45.100 -0.479 0.000 0.635 207 G HN 1.421 nan 8.290 nan 0.000 0.520 211 E N 1.524 121.295 120.200 -0.715 0.000 2.058 211 E HA -0.049 4.301 4.350 0.000 0.000 0.194 211 E C 2.194 178.500 176.600 -0.490 0.000 0.997 211 E CA 1.828 57.587 56.400 -1.069 0.000 0.801 211 E CB -0.196 29.134 29.700 -0.617 0.000 0.746 211 E HN 0.418 nan 8.360 nan 0.000 0.450 212 A N 1.370 124.079 122.820 -0.185 0.000 1.917 212 A HA -0.212 4.108 4.320 0.000 0.000 0.219 212 A C 2.358 180.036 177.584 0.157 0.000 1.182 212 A CA 2.023 54.154 52.037 0.157 0.000 0.633 212 A CB -0.700 18.351 19.000 0.085 0.000 0.819 212 A HN 0.316 nan 8.150 nan 0.000 0.448 213 A N -0.682 122.153 122.820 0.025 0.000 1.898 213 A HA 0.191 4.511 4.320 0.000 0.000 0.214 213 A C 1.902 179.784 177.584 0.497 0.000 1.183 213 A CA 1.499 53.678 52.037 0.237 0.000 0.622 213 A CB -0.589 18.487 19.000 0.127 0.000 0.824 213 A HN 1.022 nan 8.150 nan 0.000 0.444 214 F N -1.162 119.042 119.950 0.424 0.000 2.530 214 F HA 0.202 4.729 4.527 -0.000 0.000 0.292 214 F C 1.673 177.805 175.800 0.553 0.000 1.109 214 F CA 0.344 58.648 58.000 0.506 0.000 1.450 214 F CB -0.978 38.320 39.000 0.497 0.000 1.114 214 F HN -0.066 nan 8.300 nan 0.000 0.560 215 V N 2.237 122.439 119.914 0.479 0.000 2.287 215 V HA -0.201 3.919 4.120 0.000 0.000 0.248 215 V C -0.126 176.204 176.094 0.393 0.000 1.053 215 V CA 2.498 65.100 62.300 0.504 0.000 1.027 215 V CB -1.851 30.148 31.823 0.293 0.000 0.646 215 V HN 0.227 nan 8.190 nan 0.000 0.447 216 P HA -0.147 nan 4.420 nan 0.000 0.215 216 P C 1.211 178.619 177.300 0.179 0.000 1.153 216 P CA 1.604 64.796 63.100 0.153 0.000 0.853 216 P CB -0.123 31.556 31.700 -0.035 0.000 0.788 217 W N -2.267 119.234 121.300 0.335 0.000 2.436 217 W HA -0.050 4.610 4.660 0.000 0.000 0.284 217 W C 2.323 178.893 176.519 0.084 0.000 1.225 217 W CA 0.064 57.501 57.345 0.152 0.000 1.271 217 W CB -1.050 28.504 29.460 0.157 0.000 1.114 217 W HN 0.017 nan 8.180 nan 0.000 0.559 218 W N 1.028 122.439 121.300 0.185 0.000 2.409 218 W HA -0.130 4.530 4.660 0.000 0.000 0.299 218 W C 2.053 178.577 176.519 0.008 0.000 1.203 218 W CA 2.145 59.500 57.345 0.017 0.000 1.298 218 W CB -1.069 28.461 29.460 0.116 0.000 1.127 218 W HN -0.266 nan 8.180 nan 0.000 0.528 219 T N 1.571 116.272 114.554 0.245 0.000 2.788 219 T HA -0.229 4.121 4.350 0.000 0.000 0.268 219 T C 1.765 176.454 174.700 -0.017 0.000 1.044 219 T CA 1.539 63.671 62.100 0.054 0.000 1.139 219 T CB -0.674 68.198 68.868 0.006 0.000 0.867 219 T HN 0.037 nan 8.240 nan 0.000 0.454 220 L N 1.609 122.778 121.223 -0.092 0.000 2.017 220 L HA 0.042 4.382 4.340 0.000 0.000 0.208 220 L C 2.639 179.429 176.870 -0.134 0.000 1.073 220 L CA 1.948 56.640 54.840 -0.247 0.000 0.745 220 L CB -1.160 40.510 42.059 -0.650 0.000 0.894 220 L HN 0.226 nan 8.230 nan 0.000 0.432 221 A N -0.750 122.056 122.820 -0.023 0.000 1.917 221 A HA -0.277 4.043 4.320 0.000 0.000 0.219 221 A C 2.159 179.735 177.584 -0.013 0.000 1.182 221 A CA 2.078 54.117 52.037 0.003 0.000 0.633 221 A CB -0.711 18.312 19.000 0.039 0.000 0.819 221 A HN 0.638 nan 8.150 nan 0.000 0.448 222 E N -0.570 119.644 120.200 0.023 0.000 2.051 222 E HA -0.123 4.227 4.350 0.000 0.000 0.192 222 E C 2.029 178.559 176.600 -0.117 0.000 0.991 222 E CA 1.332 57.722 56.400 -0.017 0.000 0.799 222 E CB -0.301 29.394 29.700 -0.009 0.000 0.748 222 E HN 0.402 nan 8.360 nan 0.000 0.449 223 V N 1.461 121.282 119.914 -0.154 0.000 2.295 223 V HA -0.288 3.832 4.120 0.000 0.000 0.246 223 V C 2.343 178.184 176.094 -0.421 0.000 1.049 223 V CA 1.861 64.014 62.300 -0.243 0.000 1.024 223 V CB -0.819 30.918 31.823 -0.144 0.000 0.648 223 V HN 0.332 nan 8.190 nan 0.000 0.447 224 A N -0.541 121.989 122.820 -0.484 0.000 1.873 224 A HA -0.291 4.029 4.320 0.000 0.000 0.218 224 A C 2.573 180.031 177.584 -0.210 0.000 1.193 224 A CA 2.543 54.264 52.037 -0.527 0.000 0.629 224 A CB -1.055 17.804 19.000 -0.236 0.000 0.826 224 A HN 0.478 nan 8.150 nan 0.000 0.447 225 S N -0.012 115.605 115.700 -0.138 0.000 2.383 225 S HA -0.186 4.284 4.470 0.000 0.000 0.229 225 S C 2.298 176.835 174.600 -0.106 0.000 1.030 225 S CA 2.175 60.331 58.200 -0.073 0.000 1.002 225 S CB -0.584 62.592 63.200 -0.040 0.000 0.829 225 S HN 0.943 nan 8.310 nan 0.000 0.467 226 S N -0.061 115.512 115.700 -0.211 0.000 2.442 226 S HA -0.118 4.352 4.470 0.000 0.000 0.236 226 S C 1.011 175.421 174.600 -0.315 0.000 1.007 226 S CA 1.188 59.219 58.200 -0.281 0.000 0.965 226 S CB -0.773 62.192 63.200 -0.393 0.000 0.773 226 S HN 0.821 nan 8.310 nan 0.000 0.504 227 H N 0.619 119.668 119.070 -0.036 0.000 2.524 227 H HA 0.481 5.037 4.556 0.000 0.000 0.299 227 H C 1.451 176.812 175.328 0.056 0.000 1.074 227 H CA -0.032 56.039 56.048 0.039 0.000 1.115 227 H CB 0.013 29.851 29.762 0.126 0.000 1.522 227 H HN 0.512 nan 8.280 nan 0.000 0.543 228 G N 1.498 110.352 108.800 0.089 0.000 2.155 228 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 228 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 228 G C 0.365 175.316 174.900 0.085 0.000 0.983 228 G CA 0.128 45.274 45.100 0.078 0.000 0.676 228 G HN 0.504 nan 8.290 nan 0.000 0.528 229 R N 0.543 121.098 120.500 0.092 0.000 2.288 229 R HA 0.436 4.776 4.340 0.000 0.000 0.326 229 R C -0.490 175.842 176.300 0.054 0.000 0.959 229 R CA -0.710 55.450 56.100 0.100 0.000 0.834 229 R CB 0.505 30.914 30.300 0.181 0.000 1.157 229 R HN 0.040 nan 8.270 nan 0.000 0.470 230 E N 5.965 126.194 120.200 0.049 0.000 1.979 230 E HA -0.031 4.319 4.350 0.000 0.000 0.285 230 E C 0.749 177.372 176.600 0.039 0.000 1.188 230 E CA -0.113 56.307 56.400 0.034 0.000 1.214 230 E CB 0.671 30.390 29.700 0.031 0.000 1.210 230 E HN 0.559 nan 8.360 nan 0.000 0.477 231 L N 1.262 122.510 121.223 0.042 0.000 2.017 231 L HA -0.007 4.333 4.340 0.000 0.000 0.208 231 L C 0.891 177.779 176.870 0.031 0.000 1.073 231 L CA 2.165 57.039 54.840 0.055 0.000 0.745 231 L CB -0.428 41.676 42.059 0.075 0.000 0.894 231 L HN 0.551 nan 8.230 nan 0.000 0.432 232 G N -1.807 106.998 108.800 0.009 0.000 2.699 232 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 232 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 232 G C -0.758 174.108 174.900 -0.057 0.000 1.301 232 G CA -0.576 44.510 45.100 -0.024 0.000 0.816 232 G HN 0.311 nan 8.290 nan 0.000 0.595 233 V N 2.570 122.379 119.914 -0.175 0.000 2.389 233 V HA 0.319 4.439 4.120 0.000 0.000 0.264 233 V C 1.387 177.359 176.094 -0.203 0.000 1.049 233 V CA -0.308 61.806 62.300 -0.309 0.000 0.932 233 V CB 1.213 32.407 31.823 -1.048 0.000 1.011 233 V HN 0.688 nan 8.190 nan 0.000 0.475 234 R N 3.135 123.550 120.500 -0.141 0.000 2.320 234 R HA 0.267 4.607 4.340 0.000 0.000 0.211 234 R C -0.242 175.745 176.300 -0.522 0.000 0.931 234 R CA 0.184 56.107 56.100 -0.295 0.000 1.071 234 R CB 0.354 30.487 30.300 -0.278 0.000 1.025 234 R HN 0.492 nan 8.270 nan 0.000 0.495 235 V N 0.102 119.766 119.914 -0.417 0.000 2.876 235 V HA 0.327 4.447 4.120 0.000 0.000 0.312 235 V C -0.293 175.834 176.094 0.056 0.000 1.085 235 V CA -0.719 61.407 62.300 -0.292 0.000 0.945 235 V CB 2.691 34.229 31.823 -0.475 0.000 1.017 235 V HN 0.016 nan 8.190 nan 0.000 0.428 236 S N 2.538 118.309 115.700 0.118 0.000 2.472 236 S HA 0.873 5.343 4.470 0.000 0.000 0.303 236 S C -0.320 174.406 174.600 0.210 0.000 1.099 236 S CA -0.419 57.904 58.200 0.204 0.000 1.077 236 S CB 1.670 65.002 63.200 0.220 0.000 1.031 236 S HN 1.142 nan 8.310 nan 0.000 0.487 237 A N 3.114 126.070 122.820 0.227 0.000 2.476 237 A HA 0.731 5.051 4.320 0.000 0.000 0.280 237 A C -1.411 176.276 177.584 0.172 0.000 1.081 237 A CA -0.507 51.679 52.037 0.249 0.000 0.753 237 A CB 0.405 19.643 19.000 0.398 0.000 1.248 237 A HN 0.634 nan 8.150 nan 0.000 0.424 238 L N 1.146 122.403 121.223 0.057 0.000 2.370 238 L HA 0.740 5.080 4.340 0.000 0.000 0.266 238 L C -0.027 176.809 176.870 -0.058 0.000 1.002 238 L CA -0.269 54.539 54.840 -0.054 0.000 0.818 238 L CB 2.744 44.658 42.059 -0.243 0.000 1.325 238 L HN 0.595 nan 8.230 nan 0.000 0.418 239 T N 2.900 117.425 114.554 -0.049 0.000 2.786 239 T HA 0.636 4.986 4.350 0.000 0.000 0.283 239 T C -0.679 173.977 174.700 -0.073 0.000 0.992 239 T CA -0.404 61.676 62.100 -0.033 0.000 0.954 239 T CB 0.898 69.718 68.868 -0.079 0.000 0.934 239 T HN 0.080 nan 8.240 nan 0.000 0.440 240 L N 3.859 125.020 121.223 -0.103 0.000 2.265 240 L HA 0.368 4.708 4.340 0.000 0.000 0.289 240 L C 0.554 177.370 176.870 -0.090 0.000 1.033 240 L CA -0.228 54.514 54.840 -0.163 0.000 0.814 240 L CB 0.836 42.779 42.059 -0.194 0.000 1.203 240 L HN 0.522 nan 8.230 nan 0.000 0.423 241 E N 5.454 125.524 120.200 -0.217 0.000 2.028 241 E HA 0.242 4.592 4.350 0.000 0.000 0.266 241 E C -0.473 176.032 176.600 -0.159 0.000 0.962 241 E CA -0.161 56.085 56.400 -0.256 0.000 0.784 241 E CB 1.088 30.298 29.700 -0.817 0.000 1.114 241 E HN 0.496 nan 8.360 nan 0.000 0.414 242 L N 2.617 123.818 121.223 -0.038 0.000 2.536 242 L HA 0.274 4.614 4.340 0.000 0.000 0.242 242 L C 1.028 177.913 176.870 0.025 0.000 1.280 242 L CA -0.279 54.559 54.840 -0.004 0.000 1.221 242 L CB -0.458 41.602 42.059 0.002 0.000 1.449 242 L HN 0.695 nan 8.230 nan 0.000 0.405 243 G N 0.644 109.474 108.800 0.049 0.000 2.527 243 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 243 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 243 G C -0.308 174.618 174.900 0.043 0.000 1.291 243 G CA -0.442 44.689 45.100 0.052 0.000 0.904 243 G HN 0.352 nan 8.290 nan 0.000 0.577 244 S N 0.890 116.598 115.700 0.014 0.000 2.646 244 S HA 0.565 5.035 4.470 0.000 0.000 0.276 244 S C 0.684 175.286 174.600 0.003 0.000 1.222 244 S CA 0.211 58.406 58.200 -0.008 0.000 1.014 244 S CB 1.416 64.589 63.200 -0.045 0.000 0.991 244 S HN 0.888 nan 8.310 nan 0.000 0.533 245 Q N 0.701 120.503 119.800 0.003 0.000 2.316 245 Q HA 0.361 4.701 4.340 0.000 0.000 0.215 245 Q C -0.777 175.219 176.000 -0.007 0.000 1.020 245 Q CA -0.594 55.214 55.803 0.007 0.000 0.970 245 Q CB 0.195 28.948 28.738 0.025 0.000 1.187 245 Q HN 0.507 nan 8.270 nan 0.000 0.546 246 E N -0.565 119.619 120.200 -0.027 0.000 2.476 246 E HA -0.239 4.111 4.350 0.000 0.000 0.251 246 E C -0.834 175.752 176.600 -0.023 0.000 1.130 246 E CA 1.241 57.621 56.400 -0.034 0.000 0.736 246 E CB -1.207 28.492 29.700 -0.002 0.000 1.298 246 E HN 0.694 nan 8.360 nan 0.000 0.400 247 R N 0.396 120.881 120.500 -0.024 0.000 2.566 247 R HA 0.457 4.797 4.340 0.000 0.000 0.271 247 R C -1.200 175.087 176.300 -0.022 0.000 1.071 247 R CA -0.705 55.383 56.100 -0.020 0.000 0.915 247 R CB 1.083 31.375 30.300 -0.013 0.000 1.228 247 R HN -0.036 nan 8.270 nan 0.000 0.449 248 I N 3.458 124.014 120.570 -0.025 0.000 2.389 248 I HA 0.307 4.477 4.170 0.000 0.000 0.288 248 I C -0.900 175.204 176.117 -0.020 0.000 0.999 248 I CA -0.420 60.863 61.300 -0.028 0.000 1.129 248 I CB 1.724 39.697 38.000 -0.045 0.000 1.288 248 I HN 0.635 nan 8.210 nan 0.000 0.444 249 D N 7.055 127.449 120.400 -0.010 0.000 2.358 249 D HA 0.282 4.922 4.640 0.000 0.000 0.253 249 D C 0.702 177.006 176.300 0.007 0.000 1.288 249 D CA -0.361 53.638 54.000 -0.002 0.000 0.950 249 D CB 1.312 42.114 40.800 0.005 0.000 1.197 249 D HN 0.355 nan 8.370 nan 0.000 0.550 250 L N 2.115 123.340 121.223 0.004 0.000 2.046 250 L HA -0.123 4.217 4.340 0.000 0.000 0.208 250 L C 1.655 178.551 176.870 0.044 0.000 1.077 250 L CA 0.944 55.800 54.840 0.026 0.000 0.747 250 L CB 0.009 42.078 42.059 0.016 0.000 0.896 250 L HN 0.342 nan 8.230 nan 0.000 0.432 251 D N -0.186 120.233 120.400 0.033 0.000 2.104 251 D HA -0.228 4.412 4.640 0.000 0.000 0.194 251 D C 1.764 178.084 176.300 0.034 0.000 0.994 251 D CA 1.473 55.493 54.000 0.034 0.000 0.830 251 D CB -0.231 40.585 40.800 0.026 0.000 0.959 251 D HN 0.270 nan 8.370 nan 0.000 0.452 252 D N 0.157 120.574 120.400 0.028 0.000 2.117 252 D HA -0.063 4.577 4.640 0.000 0.000 0.197 252 D C 1.942 178.262 176.300 0.034 0.000 0.987 252 D CA 1.431 55.448 54.000 0.029 0.000 0.829 252 D CB -0.140 40.674 40.800 0.024 0.000 0.961 252 D HN 0.095 nan 8.370 nan 0.000 0.460 253 A N 0.053 122.895 122.820 0.037 0.000 1.933 253 A HA -0.130 4.190 4.320 0.000 0.000 0.218 253 A C 2.126 179.740 177.584 0.050 0.000 1.175 253 A CA 1.216 53.279 52.037 0.044 0.000 0.628 253 A CB -0.779 18.253 19.000 0.053 0.000 0.814 253 A HN 0.370 nan 8.150 nan 0.000 0.444 254 L N 0.231 121.486 121.223 0.053 0.000 2.046 254 L HA -0.160 4.180 4.340 0.000 0.000 0.208 254 L C 2.295 179.189 176.870 0.040 0.000 1.077 254 L CA 2.714 57.584 54.840 0.049 0.000 0.747 254 L CB -0.693 41.397 42.059 0.052 0.000 0.896 254 L HN 0.632 nan 8.230 nan 0.000 0.432 255 E N -0.850 119.373 120.200 0.038 0.000 2.085 255 E HA -0.260 4.090 4.350 0.000 0.000 0.194 255 E C 1.668 178.294 176.600 0.042 0.000 0.994 255 E CA 1.667 58.089 56.400 0.036 0.000 0.801 255 E CB -0.098 29.621 29.700 0.032 0.000 0.743 255 E HN 0.551 nan 8.360 nan 0.000 0.453 256 D N 0.365 120.793 120.400 0.047 0.000 2.097 256 D HA -0.149 4.491 4.640 0.000 0.000 0.195 256 D C 1.910 178.251 176.300 0.068 0.000 0.989 256 D CA 1.457 55.494 54.000 0.060 0.000 0.827 256 D CB -0.460 40.369 40.800 0.049 0.000 0.966 256 D HN 0.347 nan 8.370 nan 0.000 0.456 257 A N 1.160 124.008 122.820 0.046 0.000 1.908 257 A HA -0.226 4.094 4.320 0.000 0.000 0.218 257 A C 2.079 179.669 177.584 0.011 0.000 1.181 257 A CA 1.591 53.644 52.037 0.027 0.000 0.627 257 A CB -0.593 18.413 19.000 0.010 0.000 0.818 257 A HN 0.217 nan 8.150 nan 0.000 0.445 258 E N -0.767 119.443 120.200 0.017 0.000 2.110 258 E HA -0.130 4.220 4.350 0.000 0.000 0.193 258 E C 2.127 178.724 176.600 -0.006 0.000 0.988 258 E CA 0.809 57.210 56.400 0.003 0.000 0.804 258 E CB -0.362 29.350 29.700 0.020 0.000 0.745 258 E HN 0.627 nan 8.360 nan 0.000 0.458 259 G N 1.183 110.001 108.800 0.030 0.000 2.402 259 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 259 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 259 G C 1.592 176.490 174.900 -0.003 0.000 1.162 259 G CA 0.511 45.634 45.100 0.040 0.000 0.777 259 G HN 0.118 nan 8.290 nan 0.000 0.539 260 I N 0.268 120.891 120.570 0.088 0.000 2.226 260 I HA -0.128 4.042 4.170 0.000 0.000 0.245 260 I C 2.698 178.788 176.117 -0.045 0.000 1.100 260 I CA 0.613 61.971 61.300 0.097 0.000 1.374 260 I CB -0.202 37.894 38.000 0.161 0.000 1.057 260 I HN 0.117 nan 8.210 nan 0.000 0.413 261 L N 0.520 121.688 121.223 -0.091 0.000 2.079 261 L HA -0.233 4.107 4.340 0.000 0.000 0.210 261 L C 2.838 179.593 176.870 -0.193 0.000 1.081 261 L CA 1.353 56.077 54.840 -0.194 0.000 0.752 261 L CB -0.619 41.278 42.059 -0.269 0.000 0.896 261 L HN 0.261 nan 8.230 nan 0.000 0.433 262 A N -0.834 121.907 122.820 -0.131 0.000 1.908 262 A HA -0.304 4.016 4.320 0.000 0.000 0.218 262 A C 2.168 179.676 177.584 -0.127 0.000 1.181 262 A CA 1.779 53.764 52.037 -0.087 0.000 0.627 262 A CB -0.885 18.104 19.000 -0.018 0.000 0.818 262 A HN 0.491 nan 8.150 nan 0.000 0.445 263 Y N 0.470 120.554 120.300 -0.362 0.000 2.200 263 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 263 Y C 1.954 177.676 175.900 -0.297 0.000 1.137 263 Y CA 1.660 59.490 58.100 -0.451 0.000 1.163 263 Y CB -0.251 37.706 38.460 -0.839 0.000 0.988 263 Y HN 0.213 nan 8.280 nan 0.000 0.518 264 L N -1.104 119.966 121.223 -0.255 0.000 2.083 264 L HA -0.211 4.129 4.340 0.000 0.000 0.209 264 L C 2.774 179.449 176.870 -0.325 0.000 1.083 264 L CA 1.547 56.217 54.840 -0.284 0.000 0.752 264 L CB -0.903 41.046 42.059 -0.183 0.000 0.899 264 L HN 0.218 nan 8.230 nan 0.000 0.433 265 S N -0.525 115.004 115.700 -0.284 0.000 2.356 265 S HA -0.294 4.176 4.470 0.000 0.000 0.223 265 S C 2.120 176.560 174.600 -0.266 0.000 1.032 265 S CA 1.710 59.769 58.200 -0.235 0.000 1.005 265 S CB -0.311 62.784 63.200 -0.176 0.000 0.867 265 S HN 0.635 nan 8.310 nan 0.000 0.449 266 H N 1.429 120.220 119.070 -0.465 0.000 2.353 266 H HA 0.033 4.589 4.556 0.000 0.000 0.298 266 H C 1.882 176.881 175.328 -0.549 0.000 1.103 266 H CA 2.036 57.717 56.048 -0.612 0.000 1.293 266 H CB -0.128 28.916 29.762 -1.197 0.000 1.372 266 H HN 0.187 nan 8.280 nan 0.000 0.501 267 R N -0.063 119.948 120.500 -0.815 0.000 2.313 267 R HA 0.158 4.498 4.340 0.000 0.000 0.199 267 R C 1.138 177.182 176.300 -0.426 0.000 0.958 267 R CA 0.654 56.322 56.100 -0.720 0.000 1.047 267 R CB -0.541 29.338 30.300 -0.702 0.000 0.955 267 R HN 0.626 nan 8.270 nan 0.000 0.481 268 G N 0.542 109.136 108.800 -0.343 0.000 2.176 268 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 268 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 268 G C 0.819 175.616 174.900 -0.172 0.000 1.024 268 G CA 0.422 45.390 45.100 -0.219 0.000 0.755 268 G HN 0.229 nan 8.290 nan 0.000 0.507 269 V N 0.334 120.133 119.914 -0.192 0.000 2.488 269 V HA 0.152 4.272 4.120 0.000 0.000 0.246 269 V C 1.727 177.753 176.094 -0.113 0.000 1.046 269 V CA 1.975 64.191 62.300 -0.139 0.000 1.053 269 V CB -0.327 31.410 31.823 -0.144 0.000 0.679 269 V HN 0.765 nan 8.190 nan 0.000 0.458 270 I N -3.012 117.477 120.570 -0.136 0.000 2.648 270 I HA 0.755 4.925 4.170 0.000 0.000 0.304 270 I C 1.102 177.181 176.117 -0.064 0.000 1.009 270 I CA -0.497 60.749 61.300 -0.090 0.000 1.114 270 I CB 1.891 39.810 38.000 -0.136 0.000 1.293 270 I HN -0.068 nan 8.210 nan 0.000 0.449 271 A N 3.037 125.853 122.820 -0.007 0.000 1.897 271 A HA 0.046 4.366 4.320 0.000 0.000 0.215 271 A C 0.963 178.555 177.584 0.013 0.000 1.181 271 A CA 0.818 52.854 52.037 -0.002 0.000 0.620 271 A CB -0.679 18.330 19.000 0.015 0.000 0.821 271 A HN 0.864 nan 8.150 nan 0.000 0.443 272 E N 0.507 120.751 120.200 0.073 0.000 2.418 272 E HA 0.300 4.650 4.350 0.000 0.000 0.261 272 E C -0.328 176.295 176.600 0.038 0.000 1.070 272 E CA 0.358 56.817 56.400 0.098 0.000 0.931 272 E CB 0.283 30.142 29.700 0.264 0.000 0.954 272 E HN 0.173 nan 8.360 nan 0.000 0.439 273 T N 1.851 116.427 114.554 0.037 0.000 2.729 273 T HA 0.362 4.712 4.350 0.000 0.000 0.296 273 T C -0.667 174.049 174.700 0.027 0.000 0.928 273 T CA -0.533 61.574 62.100 0.011 0.000 1.045 273 T CB 0.237 69.112 68.868 0.011 0.000 0.902 273 T HN 0.095 nan 8.240 nan 0.000 0.500 274 V N 6.041 125.949 119.914 -0.010 0.000 2.407 274 V HA 0.393 4.513 4.120 0.000 0.000 0.291 274 V C 0.081 176.173 176.094 -0.004 0.000 1.018 274 V CA -0.883 61.411 62.300 -0.010 0.000 0.842 274 V CB 1.280 33.053 31.823 -0.083 0.000 0.996 274 V HN 0.757 nan 8.190 nan 0.000 0.426 275 L N 6.197 127.429 121.223 0.014 0.000 2.399 275 L HA 0.477 4.817 4.340 0.000 0.000 0.266 275 L C -2.004 174.875 176.870 0.015 0.000 1.114 275 L CA -1.684 53.170 54.840 0.024 0.000 0.804 275 L CB 1.006 43.072 42.059 0.012 0.000 1.146 275 L HN 0.398 nan 8.230 nan 0.000 0.451 276 P HA 0.050 nan 4.420 nan 0.000 0.269 276 P C -0.949 176.326 177.300 -0.042 0.000 1.215 276 P CA -0.450 62.633 63.100 -0.028 0.000 0.780 276 P CB 0.467 32.099 31.700 -0.114 0.000 0.898 277 K N 3.008 123.384 120.400 -0.040 0.000 2.350 277 K HA 0.241 4.561 4.320 0.000 0.000 0.279 277 K C -2.026 174.539 176.600 -0.058 0.000 1.027 277 K CA -1.203 55.062 56.287 -0.036 0.000 0.969 277 K CB -0.413 32.074 32.500 -0.022 0.000 0.954 277 K HN 0.283 nan 8.250 nan 0.000 0.474 281 R N 2.055 122.161 120.500 -0.657 0.000 2.561 281 R HA 0.499 4.839 4.340 0.000 0.000 0.297 281 R C -1.205 174.595 176.300 -0.833 0.000 0.969 281 R CA -0.807 54.929 56.100 -0.606 0.000 0.879 281 R CB 1.391 31.474 30.300 -0.362 0.000 1.178 281 R HN 0.434 nan 8.270 nan 0.000 0.445 282 Y N -0.381 119.684 120.300 -0.391 0.000 2.562 282 Y HA 0.725 5.275 4.550 0.000 0.000 0.343 282 Y C 0.795 176.460 175.900 -0.392 0.000 1.025 282 Y CA -0.870 57.024 58.100 -0.344 0.000 1.082 282 Y CB 2.410 40.716 38.460 -0.258 0.000 1.264 282 Y HN 0.697 nan 8.280 nan 0.000 0.478 283 G N -0.527 107.963 108.800 -0.516 0.000 2.630 283 G HA2 0.580 4.540 3.960 0.000 0.000 0.296 283 G HA3 0.580 4.540 3.960 0.000 0.000 0.296 283 G C -1.939 172.297 174.900 -1.106 0.000 1.285 283 G CA -0.861 43.731 45.100 -0.846 0.000 0.958 283 G HN 0.847 nan 8.290 nan 0.000 0.479 284 C N 0.402 119.274 119.300 -0.714 0.000 2.931 284 C HA 0.660 5.120 4.460 0.000 0.000 0.370 284 C C -1.186 173.679 174.990 -0.208 0.000 1.071 284 C CA -1.274 57.549 59.018 -0.326 0.000 1.266 284 C CB -0.239 27.383 27.740 -0.196 0.000 1.691 284 C HN 0.544 nan 8.230 nan 0.000 0.511 285 F N 4.535 124.603 119.950 0.197 0.000 2.471 285 F HA 0.282 4.809 4.527 0.000 0.000 0.353 285 F C 1.223 177.100 175.800 0.128 0.000 1.113 285 F CA -0.117 57.987 58.000 0.174 0.000 1.262 285 F CB 0.743 39.859 39.000 0.193 0.000 1.146 285 F HN 0.661 nan 8.300 nan 0.000 0.578 286 L N 3.966 125.364 121.223 0.291 0.000 2.081 286 L HA -0.255 4.085 4.340 0.000 0.000 0.212 286 L C 2.438 179.472 176.870 0.273 0.000 1.080 286 L CA 1.928 56.918 54.840 0.251 0.000 0.754 286 L CB -0.798 41.422 42.059 0.268 0.000 0.893 286 L HN 0.717 nan 8.230 nan 0.000 0.433 287 K N -1.684 118.870 120.400 0.258 0.000 2.281 287 K HA -0.148 4.172 4.320 0.000 0.000 0.203 287 K C 1.047 177.763 176.600 0.194 0.000 1.046 287 K CA 1.607 58.014 56.287 0.200 0.000 0.938 287 K CB -0.545 32.048 32.500 0.156 0.000 0.737 287 K HN 0.361 nan 8.250 nan 0.000 0.458 288 N N 0.059 118.894 118.700 0.225 0.000 2.322 288 N HA -0.047 4.693 4.740 0.000 0.000 0.194 288 N C -0.899 174.742 175.510 0.218 0.000 1.126 288 N CA 0.095 53.261 53.050 0.195 0.000 0.845 288 N CB 0.042 38.651 38.487 0.202 0.000 0.976 288 N HN 0.214 nan 8.380 nan 0.000 0.475 289 Y N 2.588 122.930 120.300 0.071 0.000 2.383 289 Y HA 0.301 4.851 4.550 0.000 0.000 0.344 289 Y C -0.199 175.735 175.900 0.056 0.000 0.986 289 Y CA -0.972 57.151 58.100 0.040 0.000 1.175 289 Y CB 0.241 38.729 38.460 0.047 0.000 1.152 289 Y HN -0.196 nan 8.280 nan 0.000 0.511 290 R N 4.634 125.075 120.500 -0.098 0.000 2.732 290 R HA 0.455 4.795 4.340 0.000 0.000 0.278 290 R C -0.858 175.322 176.300 -0.201 0.000 0.976 290 R CA -1.099 54.942 56.100 -0.097 0.000 0.963 290 R CB 1.501 31.802 30.300 0.001 0.000 1.150 290 R HN 0.635 nan 8.270 nan 0.000 0.478 291 K N 1.420 121.742 120.400 -0.130 0.000 2.213 291 K HA 0.350 4.670 4.320 0.000 0.000 0.270 291 K C -0.876 175.616 176.600 -0.179 0.000 1.002 291 K CA -0.427 55.740 56.287 -0.199 0.000 0.868 291 K CB 1.274 33.658 32.500 -0.193 0.000 1.093 291 K HN 0.320 nan 8.250 nan 0.000 0.454 292 F N 3.472 123.234 119.950 -0.314 0.000 2.388 292 F HA 0.287 4.814 4.527 0.000 0.000 0.358 292 F C -0.516 175.086 175.800 -0.330 0.000 1.122 292 F CA -0.573 57.300 58.000 -0.211 0.000 1.056 292 F CB 0.586 39.549 39.000 -0.060 0.000 1.155 292 F HN 0.552 nan 8.300 nan 0.000 0.461 293 H N 3.882 122.627 119.070 -0.541 0.000 2.463 293 H HA 0.610 5.166 4.556 0.000 0.000 0.332 293 H C -0.088 174.886 175.328 -0.590 0.000 1.127 293 H CA -0.616 55.178 56.048 -0.424 0.000 1.238 293 H CB 1.390 30.987 29.762 -0.275 0.000 1.478 293 H HN 0.789 nan 8.280 nan 0.000 0.499 294 A N 4.201 126.891 122.820 -0.217 0.000 2.545 294 A HA 0.051 4.371 4.320 0.000 0.000 0.253 294 A C -1.362 176.128 177.584 -0.156 0.000 1.074 294 A CA -0.799 51.140 52.037 -0.165 0.000 0.760 294 A CB -0.074 18.871 19.000 -0.093 0.000 1.005 294 A HN 0.691 nan 8.150 nan 0.000 0.506 295 P HA 0.063 nan 4.420 nan 0.000 0.240 295 P C 0.117 177.386 177.300 -0.053 0.000 1.190 295 P CA 0.899 63.940 63.100 -0.099 0.000 0.781 295 P CB 0.292 31.952 31.700 -0.065 0.000 0.931 296 K N -0.635 119.742 120.400 -0.037 0.000 2.551 296 K HA 0.600 4.920 4.320 0.000 0.000 0.269 296 K C -1.273 175.321 176.600 -0.010 0.000 0.949 296 K CA -0.841 55.435 56.287 -0.018 0.000 0.849 296 K CB 2.375 34.871 32.500 -0.008 0.000 1.411 296 K HN -0.178 nan 8.250 nan 0.000 0.432 297 A N 0.991 123.816 122.820 0.008 0.000 2.313 297 A HA 0.807 5.127 4.320 0.000 0.000 0.261 297 A C 0.240 177.836 177.584 0.019 0.000 1.090 297 A CA 0.601 52.656 52.037 0.029 0.000 0.807 297 A CB 0.454 19.497 19.000 0.071 0.000 1.055 297 A HN 0.982 nan 8.150 nan 0.000 0.492 301 E N 3.503 123.548 120.200 -0.257 0.000 2.109 301 E HA 0.502 4.852 4.350 0.000 0.000 0.278 301 E C -1.495 174.969 176.600 -0.227 0.000 0.954 301 E CA -0.617 55.690 56.400 -0.154 0.000 0.779 301 E CB 0.868 30.535 29.700 -0.055 0.000 1.093 301 E HN 0.618 nan 8.360 nan 0.000 0.401 302 Y N 4.600 124.867 120.300 -0.056 0.000 2.393 302 Y HA 0.091 4.641 4.550 0.000 0.000 0.338 302 Y C 0.894 176.787 175.900 -0.013 0.000 1.029 302 Y CA -0.079 57.963 58.100 -0.096 0.000 1.239 302 Y CB 0.730 38.934 38.460 -0.427 0.000 1.170 302 Y HN 0.576 nan 8.280 nan 0.000 0.515 303 L N 2.115 123.420 121.223 0.137 0.000 2.467 303 L HA 0.278 4.618 4.340 0.000 0.000 0.213 303 L C 1.476 178.396 176.870 0.083 0.000 1.053 303 L CA 0.111 54.997 54.840 0.075 0.000 0.847 303 L CB -0.117 41.948 42.059 0.010 0.000 1.075 303 L HN 0.736 nan 8.230 nan 0.000 0.479 304 G N 2.115 110.967 108.800 0.086 0.000 2.334 304 G HA2 0.127 4.087 3.960 0.000 0.000 0.261 304 G HA3 0.127 4.087 3.960 0.000 0.000 0.261 304 G C -0.216 174.810 174.900 0.210 0.000 1.257 304 G CA -0.216 44.902 45.100 0.029 0.000 0.935 304 G HN -0.092 nan 8.290 nan 0.000 0.480 305 K N 1.716 122.193 120.400 0.129 0.000 2.174 305 K HA 0.228 4.548 4.320 0.000 0.000 0.275 305 K C 0.667 177.354 176.600 0.146 0.000 1.015 305 K CA -0.529 55.850 56.287 0.153 0.000 0.933 305 K CB 1.956 34.511 32.500 0.091 0.000 1.025 305 K HN 0.443 nan 8.250 nan 0.000 0.463 306 V N -0.854 119.156 119.914 0.159 0.000 2.655 306 V HA 0.334 4.454 4.120 0.000 0.000 0.300 306 V C 1.145 177.271 176.094 0.052 0.000 1.044 306 V CA 0.453 62.814 62.300 0.102 0.000 1.095 306 V CB 0.107 31.961 31.823 0.052 0.000 0.952 306 V HN 0.997 nan 8.190 nan 0.000 0.485 307 G N 2.520 111.311 108.800 -0.014 0.000 2.148 307 G HA2 -0.168 3.792 3.960 0.000 0.000 0.254 307 G HA3 -0.168 3.792 3.960 0.000 0.000 0.254 307 G C -0.024 174.908 174.900 0.052 0.000 0.981 307 G CA 0.047 45.155 45.100 0.014 0.000 0.670 307 G HN 1.520 nan 8.290 nan 0.000 0.528 308 V N 1.566 121.472 119.914 -0.014 0.000 2.357 308 V HA 0.454 4.574 4.120 0.000 0.000 0.284 308 V C -1.186 174.864 176.094 -0.073 0.000 1.018 308 V CA -1.536 60.760 62.300 -0.008 0.000 0.841 308 V CB 1.669 33.499 31.823 0.012 0.000 0.991 308 V HN 0.117 nan 8.190 nan 0.000 0.437 312 A N 0.588 123.353 122.820 -0.092 0.000 2.032 312 A HA -0.184 4.136 4.320 0.000 0.000 0.221 312 A C 1.585 179.115 177.584 -0.091 0.000 1.165 312 A CA 2.758 54.736 52.037 -0.098 0.000 0.645 312 A CB -0.812 18.147 19.000 -0.068 0.000 0.807 312 A HN 0.773 nan 8.150 nan 0.000 0.453 313 T N -2.682 111.828 114.554 -0.072 0.000 3.088 313 T HA 0.055 4.405 4.350 0.000 0.000 0.259 313 T C 0.120 174.778 174.700 -0.071 0.000 1.122 313 T CA 0.247 62.310 62.100 -0.061 0.000 1.095 313 T CB -0.232 68.609 68.868 -0.044 0.000 0.930 313 T HN 0.289 nan 8.240 nan 0.000 0.508 314 D N 3.335 123.682 120.400 -0.089 0.000 2.350 314 D HA 0.295 4.935 4.640 0.000 0.000 0.249 314 D C -2.583 173.650 176.300 -0.111 0.000 1.119 314 D CA -2.054 51.892 54.000 -0.091 0.000 0.886 314 D CB 1.159 41.900 40.800 -0.098 0.000 1.195 314 D HN 0.144 nan 8.370 nan 0.000 0.437 315 P HA -0.022 nan 4.420 nan 0.000 0.263 315 P C 0.423 177.647 177.300 -0.127 0.000 1.195 315 P CA -0.125 62.920 63.100 -0.092 0.000 0.762 315 P CB 0.688 32.353 31.700 -0.059 0.000 0.799 316 L N 6.001 127.120 121.223 -0.172 0.000 2.200 316 L HA 0.171 4.511 4.340 0.000 0.000 0.200 316 L C 0.395 177.207 176.870 -0.096 0.000 1.072 316 L CA 1.324 56.018 54.840 -0.244 0.000 0.787 316 L CB 0.292 42.090 42.059 -0.436 0.000 0.957 316 L HN 0.272 nan 8.230 nan 0.000 0.459 317 V N -2.890 116.985 119.914 -0.066 0.000 3.147 317 V HA 0.593 4.713 4.120 0.000 0.000 0.306 317 V C -1.305 174.750 176.094 -0.064 0.000 1.209 317 V CA -1.028 61.235 62.300 -0.062 0.000 1.023 317 V CB 1.660 33.422 31.823 -0.102 0.000 1.059 317 V HN 0.133 nan 8.190 nan 0.000 0.435 318 N N 2.241 120.893 118.700 -0.079 0.000 2.438 318 N HA 0.632 5.372 4.740 0.000 0.000 0.282 318 N C -1.141 174.324 175.510 -0.075 0.000 1.037 318 N CA -0.170 52.846 53.050 -0.057 0.000 0.942 318 N CB 1.837 40.299 38.487 -0.042 0.000 1.136 318 N HN 0.816 nan 8.380 nan 0.000 0.481 319 L N 3.280 124.475 121.223 -0.046 0.000 2.294 319 L HA 0.458 4.798 4.340 0.000 0.000 0.283 319 L C -1.193 175.665 176.870 -0.019 0.000 1.015 319 L CA -0.733 54.083 54.840 -0.041 0.000 0.831 319 L CB 0.979 43.025 42.059 -0.021 0.000 1.217 319 L HN 0.369 nan 8.230 nan 0.000 0.420 320 L N 5.731 126.944 121.223 -0.017 0.000 2.295 320 L HA 0.633 4.973 4.340 0.000 0.000 0.285 320 L C -0.717 176.163 176.870 0.016 0.000 1.035 320 L CA -0.009 54.834 54.840 0.005 0.000 0.806 320 L CB 0.756 42.817 42.059 0.003 0.000 1.214 320 L HN 0.504 nan 8.230 nan 0.000 0.426 321 R N 6.235 126.754 120.500 0.032 0.000 2.487 321 R HA 0.252 4.592 4.340 0.000 0.000 0.288 321 R C 0.373 176.711 176.300 0.063 0.000 1.394 321 R CA -0.568 55.555 56.100 0.038 0.000 1.155 321 R CB 1.114 31.431 30.300 0.030 0.000 1.156 321 R HN 0.691 nan 8.270 nan 0.000 0.553 322 L N 1.595 122.851 121.223 0.055 0.000 2.191 322 L HA -0.182 4.158 4.340 0.000 0.000 0.212 322 L C 1.632 178.548 176.870 0.078 0.000 1.103 322 L CA 1.863 56.742 54.840 0.065 0.000 0.769 322 L CB -0.412 41.658 42.059 0.019 0.000 0.908 322 L HN 0.538 nan 8.230 nan 0.000 0.438 323 D N -0.617 119.818 120.400 0.058 0.000 2.312 323 D HA -0.185 4.455 4.640 0.000 0.000 0.211 323 D C 1.619 177.957 176.300 0.063 0.000 0.964 323 D CA 0.657 54.689 54.000 0.053 0.000 0.877 323 D CB -0.099 40.722 40.800 0.035 0.000 0.924 323 D HN 0.353 nan 8.370 nan 0.000 0.515 324 L N -0.218 121.048 121.223 0.072 0.000 2.910 324 L HA 0.199 4.539 4.340 0.000 0.000 0.252 324 L C 0.066 176.976 176.870 0.066 0.000 1.195 324 L CA -0.872 54.000 54.840 0.052 0.000 1.003 324 L CB -0.307 41.768 42.059 0.027 0.000 1.328 324 L HN -0.107 nan 8.230 nan 0.000 0.540 325 Y N 1.480 121.779 120.300 -0.002 0.000 2.712 325 Y HA 0.228 4.778 4.550 0.000 0.000 0.333 325 Y C 1.440 177.339 175.900 -0.002 0.000 1.225 325 Y CA 1.236 59.334 58.100 -0.002 0.000 1.499 325 Y CB 0.693 39.153 38.460 -0.001 0.000 1.288 325 Y HN 0.299 nan 8.280 nan 0.000 0.575 326 G N 2.883 111.243 108.800 -0.734 0.000 2.176 326 G HA2 -0.357 3.603 3.960 0.000 0.000 0.253 326 G HA3 -0.357 3.603 3.960 0.000 0.000 0.253 326 G C 0.798 175.560 174.900 -0.231 0.000 0.979 326 G CA 0.895 45.698 45.100 -0.495 0.000 0.641 326 G HN 1.183 nan 8.290 nan 0.000 0.530 327 T N -3.124 111.332 114.554 -0.164 0.000 3.015 327 T HA 0.473 4.823 4.350 0.000 0.000 0.250 327 T C 2.374 177.025 174.700 -0.082 0.000 1.057 327 T CA 1.847 63.892 62.100 -0.091 0.000 1.066 327 T CB 0.609 69.447 68.868 -0.050 0.000 0.959 327 T HN 2.161 nan 8.240 nan 0.000 0.488 328 G N 1.256 109.997 108.800 -0.097 0.000 2.238 328 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 328 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 328 G C 0.713 175.586 174.900 -0.046 0.000 0.996 328 G CA 0.221 45.279 45.100 -0.069 0.000 0.632 328 G HN 0.473 nan 8.290 nan 0.000 0.503 329 E N 0.935 121.113 120.200 -0.037 0.000 2.481 329 E HA 0.085 4.435 4.350 0.000 0.000 0.198 329 E C 2.129 178.725 176.600 -0.006 0.000 1.027 329 E CA 0.642 57.031 56.400 -0.018 0.000 0.900 329 E CB 0.146 29.838 29.700 -0.013 0.000 0.993 329 E HN 0.834 nan 8.360 nan 0.000 0.482 330 E N 0.407 120.602 120.200 -0.008 0.000 2.204 330 E HA -0.129 4.221 4.350 0.000 0.000 0.194 330 E C 0.414 177.033 176.600 0.031 0.000 0.989 330 E CA 0.519 56.937 56.400 0.029 0.000 0.824 330 E CB 0.107 29.850 29.700 0.071 0.000 0.756 330 E HN 0.044 nan 8.360 nan 0.000 0.477 331 L N 1.547 122.777 121.223 0.012 0.000 2.504 331 L HA 0.309 4.649 4.340 0.000 0.000 0.265 331 L C -1.053 175.816 176.870 -0.002 0.000 0.975 331 L CA -0.152 54.693 54.840 0.009 0.000 0.864 331 L CB 2.072 44.141 42.059 0.016 0.000 1.212 331 L HN 0.120 nan 8.230 nan 0.000 0.416 332 T N 1.315 115.867 114.554 -0.004 0.000 2.907 332 T HA 0.821 5.171 4.350 0.000 0.000 0.292 332 T C -0.666 174.029 174.700 -0.008 0.000 1.043 332 T CA -0.823 61.274 62.100 -0.006 0.000 1.003 332 T CB 1.839 70.706 68.868 -0.002 0.000 1.084 332 T HN 0.225 nan 8.240 nan 0.000 0.483 333 V N 2.890 122.799 119.914 -0.009 0.000 2.427 333 V HA 0.451 4.571 4.120 0.000 0.000 0.286 333 V C -0.045 176.046 176.094 -0.005 0.000 1.034 333 V CA -0.865 61.426 62.300 -0.016 0.000 0.893 333 V CB 1.067 32.876 31.823 -0.024 0.000 0.982 333 V HN 0.774 nan 8.190 nan 0.000 0.452 334 L N 5.715 126.937 121.223 -0.001 0.000 2.334 334 L HA 0.691 5.031 4.340 0.000 0.000 0.275 334 L C 0.154 176.980 176.870 -0.072 0.000 1.036 334 L CA -0.599 54.259 54.840 0.030 0.000 0.807 334 L CB 1.358 43.502 42.059 0.141 0.000 1.231 334 L HN 0.560 nan 8.230 nan 0.000 0.438 335 R N 1.518 121.958 120.500 -0.101 0.000 2.837 335 R HA 0.555 4.895 4.340 0.000 0.000 0.271 335 R C -1.380 174.707 176.300 -0.355 0.000 0.993 335 R CA -1.220 54.754 56.100 -0.210 0.000 0.931 335 R CB 2.025 32.255 30.300 -0.117 0.000 1.206 335 R HN 0.236 nan 8.270 nan 0.000 0.474 336 L N 2.661 123.626 121.223 -0.430 0.000 2.456 336 L HA 0.160 4.500 4.340 0.000 0.000 0.272 336 L C -1.457 175.300 176.870 -0.187 0.000 1.189 336 L CA -1.588 52.987 54.840 -0.442 0.000 0.846 336 L CB 0.361 42.206 42.059 -0.356 0.000 1.111 336 L HN 0.510 nan 8.230 nan 0.000 0.475 337 P HA -0.039 nan 4.420 nan 0.000 0.226 337 P C -0.308 176.975 177.300 -0.029 0.000 1.153 337 P CA 0.681 63.776 63.100 -0.008 0.000 0.777 337 P CB 0.429 32.164 31.700 0.059 0.000 0.794 338 E N -0.850 119.315 120.200 -0.057 0.000 2.392 338 E HA 0.185 4.535 4.350 0.000 0.000 0.279 338 E C -1.238 175.320 176.600 -0.071 0.000 0.964 338 E CA -0.821 55.553 56.400 -0.044 0.000 0.777 338 E CB 1.243 30.934 29.700 -0.015 0.000 1.249 338 E HN -0.271 nan 8.360 nan 0.000 0.449 339 D N 0.688 121.055 120.400 -0.056 0.000 2.423 339 D HA 0.469 5.109 4.640 0.000 0.000 0.238 339 D C 0.156 176.413 176.300 -0.072 0.000 1.142 339 D CA 1.173 55.133 54.000 -0.068 0.000 0.884 339 D CB 1.387 42.159 40.800 -0.046 0.000 1.199 339 D HN 0.653 nan 8.370 nan 0.000 0.438 340 G N -0.778 107.961 108.800 -0.102 0.000 2.321 340 G HA2 0.378 4.338 3.960 0.000 0.000 0.296 340 G HA3 0.378 4.338 3.960 0.000 0.000 0.296 340 G C -1.809 172.994 174.900 -0.163 0.000 1.287 340 G CA -0.687 44.345 45.100 -0.113 0.000 0.846 340 G HN 0.333 nan 8.290 nan 0.000 0.508 341 V N 2.415 122.206 119.914 -0.206 0.000 2.326 341 V HA 0.474 4.594 4.120 0.000 0.000 0.281 341 V C -2.096 173.850 176.094 -0.247 0.000 1.015 341 V CA -1.430 60.693 62.300 -0.296 0.000 0.823 341 V CB 1.529 33.017 31.823 -0.558 0.000 1.009 341 V HN 0.580 nan 8.190 nan 0.000 0.436 342 P HA 0.201 nan 4.420 nan 0.000 0.267 342 P C 0.460 177.732 177.300 -0.047 0.000 1.209 342 P CA 0.044 63.121 63.100 -0.039 0.000 0.763 342 P CB 1.261 32.962 31.700 0.002 0.000 0.816 343 I N 2.913 123.468 120.570 -0.024 0.000 2.731 343 I HA 0.077 4.247 4.170 0.000 0.000 0.260 343 I C 1.104 177.188 176.117 -0.056 0.000 1.138 343 I CA 0.882 62.103 61.300 -0.133 0.000 1.461 343 I CB -0.806 37.044 38.000 -0.250 0.000 1.128 343 I HN 0.311 nan 8.210 nan 0.000 0.438 344 L N -0.836 120.404 121.223 0.028 0.000 2.622 344 L HA 0.613 4.953 4.340 0.000 0.000 0.258 344 L C -0.819 176.004 176.870 -0.078 0.000 0.996 344 L CA -0.745 54.070 54.840 -0.040 0.000 0.858 344 L CB 1.809 43.867 42.059 -0.002 0.000 1.449 344 L HN 0.239 nan 8.230 nan 0.000 0.411 345 H N -0.517 118.359 119.070 -0.324 0.000 2.977 345 H HA 0.704 5.260 4.556 0.000 0.000 0.350 345 H C -1.194 173.929 175.328 -0.340 0.000 1.238 345 H CA -1.120 54.578 56.048 -0.584 0.000 1.124 345 H CB 0.791 29.734 29.762 -1.364 0.000 1.866 345 H HN 0.722 nan 8.280 nan 0.000 0.550 346 F N 1.226 121.083 119.950 -0.156 0.000 2.602 346 F HA 0.338 4.865 4.527 0.000 0.000 0.367 346 F C 1.194 176.921 175.800 -0.121 0.000 1.126 346 F CA 0.399 58.355 58.000 -0.073 0.000 1.321 346 F CB 0.631 39.672 39.000 0.069 0.000 1.094 346 F HN 0.820 nan 8.300 nan 0.000 0.594 347 A N 3.671 126.097 122.820 -0.657 0.000 2.251 347 A HA 0.172 4.492 4.320 0.000 0.000 0.209 347 A C 0.833 178.117 177.584 -0.501 0.000 1.187 347 A CA 0.741 52.468 52.037 -0.516 0.000 0.823 347 A CB -0.408 18.348 19.000 -0.407 0.000 0.846 347 A HN 0.568 nan 8.150 nan 0.000 0.486 348 S N -1.791 113.476 115.700 -0.721 0.000 2.607 348 S HA 0.606 5.076 4.470 0.000 0.000 0.303 348 S C 0.604 175.277 174.600 0.123 0.000 1.086 348 S CA 0.047 58.046 58.200 -0.336 0.000 0.995 348 S CB 1.705 64.640 63.200 -0.443 0.000 1.084 348 S HN 0.681 nan 8.310 nan 0.000 0.507 349 A N 2.034 124.936 122.820 0.136 0.000 2.307 349 A HA 0.410 4.730 4.320 0.000 0.000 0.218 349 A C 0.503 178.155 177.584 0.114 0.000 1.228 349 A CA 0.218 52.364 52.037 0.182 0.000 0.857 349 A CB -0.555 18.511 19.000 0.110 0.000 0.897 349 A HN 1.118 nan 8.150 nan 0.000 0.495 350 S N -0.032 115.748 115.700 0.132 0.000 2.647 350 S HA 0.636 5.106 4.470 0.000 0.000 0.300 350 S C -0.633 173.993 174.600 0.043 0.000 1.129 350 S CA -0.208 58.029 58.200 0.061 0.000 1.029 350 S CB 1.166 64.379 63.200 0.022 0.000 1.007 350 S HN 1.041 nan 8.310 nan 0.000 0.484 351 V N 0.276 120.163 119.914 -0.045 0.000 2.823 351 V HA 0.706 4.826 4.120 0.000 0.000 0.312 351 V C -0.803 175.202 176.094 -0.147 0.000 1.072 351 V CA -0.845 61.351 62.300 -0.174 0.000 0.937 351 V CB 1.413 33.151 31.823 -0.142 0.000 1.013 351 V HN 0.978 nan 8.190 nan 0.000 0.430 352 H N 1.283 120.317 119.070 -0.060 0.000 2.508 352 H HA 0.435 4.991 4.556 0.000 0.000 0.344 352 H C -0.053 175.230 175.328 -0.076 0.000 1.192 352 H CA -0.484 55.532 56.048 -0.053 0.000 1.290 352 H CB 1.163 30.896 29.762 -0.048 0.000 1.571 352 H HN 0.907 nan 8.280 nan 0.000 0.555 353 Q N 0.037 119.881 119.800 0.073 0.000 2.286 353 Q HA 0.175 4.515 4.340 0.000 0.000 0.290 353 Q C 0.627 176.612 176.000 -0.025 0.000 1.049 353 Q CA 1.007 56.808 55.803 -0.005 0.000 0.923 353 Q CB 0.120 28.845 28.738 -0.021 0.000 1.183 353 Q HN 0.982 nan 8.270 nan 0.000 0.383 354 G N 2.684 111.449 108.800 -0.059 0.000 2.217 354 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 354 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 354 G C 0.152 175.031 174.900 -0.036 0.000 0.990 354 G CA 0.188 45.244 45.100 -0.073 0.000 0.627 354 G HN 0.674 nan 8.290 nan 0.000 0.522 355 T N 1.406 115.901 114.554 -0.098 0.000 2.934 355 T HA 0.332 4.682 4.350 0.000 0.000 0.306 355 T C 0.432 175.014 174.700 -0.197 0.000 1.042 355 T CA 0.579 62.536 62.100 -0.239 0.000 1.145 355 T CB 1.390 69.956 68.868 -0.503 0.000 0.982 355 T HN 0.432 nan 8.240 nan 0.000 0.544 356 E N 3.014 123.106 120.200 -0.180 0.000 2.166 356 E HA 0.095 4.445 4.350 0.000 0.000 0.279 356 E C 0.490 176.995 176.600 -0.158 0.000 1.095 356 E CA -0.270 56.030 56.400 -0.167 0.000 0.888 356 E CB 0.254 29.902 29.700 -0.087 0.000 1.041 356 E HN 0.605 nan 8.360 nan 0.000 0.414 357 L N 4.579 125.781 121.223 -0.035 0.000 2.102 357 L HA 0.054 4.394 4.340 0.000 0.000 0.202 357 L C 0.046 177.041 176.870 0.208 0.000 1.076 357 L CA 0.731 55.686 54.840 0.192 0.000 0.761 357 L CB 0.176 42.472 42.059 0.395 0.000 0.921 357 L HN 0.570 nan 8.230 nan 0.000 0.444 358 Y N -1.426 118.972 120.300 0.164 0.000 2.588 358 Y HA 0.391 4.941 4.550 0.000 0.000 0.343 358 Y C -0.564 175.327 175.900 -0.015 0.000 1.065 358 Y CA -1.179 56.990 58.100 0.115 0.000 1.038 358 Y CB 1.600 40.120 38.460 0.099 0.000 1.297 358 Y HN -0.242 nan 8.280 nan 0.000 0.467 359 K N 1.679 122.151 120.400 0.119 0.000 2.270 359 K HA 0.821 5.141 4.320 0.000 0.000 0.255 359 K C -1.351 175.243 176.600 -0.011 0.000 0.936 359 K CA -0.715 55.501 56.287 -0.118 0.000 0.809 359 K CB 2.361 34.662 32.500 -0.330 0.000 1.131 359 K HN 0.348 nan 8.250 nan 0.000 0.427 363 K N 0.304 120.754 120.400 0.082 0.000 3.150 363 K HA -0.105 4.215 4.320 0.000 0.000 0.267 363 K C -0.063 176.659 176.600 0.203 0.000 1.028 363 K CA 0.468 56.843 56.287 0.148 0.000 0.753 363 K CB -2.048 30.561 32.500 0.181 0.000 1.288 363 K HN 0.614 nan 8.250 nan 0.000 0.473 364 V N 1.496 121.473 119.914 0.105 0.000 2.732 364 V HA 0.473 4.593 4.120 0.000 0.000 0.297 364 V C 0.243 176.441 176.094 0.173 0.000 1.060 364 V CA -0.033 62.288 62.300 0.036 0.000 1.038 364 V CB 0.276 32.074 31.823 -0.042 0.000 1.003 364 V HN 0.301 nan 8.190 nan 0.000 0.481 365 F N 0.542 120.576 119.950 0.139 0.000 2.613 365 F HA 0.689 5.216 4.527 -0.000 0.000 0.314 365 F C -0.324 175.603 175.800 0.212 0.000 1.075 365 F CA -1.404 56.688 58.000 0.154 0.000 0.945 365 F CB 1.353 40.415 39.000 0.103 0.000 1.310 365 F HN 0.467 nan 8.300 nan 0.000 0.467 366 E N 2.370 122.793 120.200 0.372 0.000 2.338 366 E HA 0.329 4.679 4.350 0.000 0.000 0.272 366 E C -0.588 176.082 176.600 0.116 0.000 1.029 366 E CA -0.454 56.005 56.400 0.098 0.000 0.872 366 E CB 0.849 30.555 29.700 0.011 0.000 1.015 366 E HN 0.704 nan 8.360 nan 0.000 0.417 367 L N 0.000 121.173 121.223 -0.083 0.000 2.949 367 L HA 0.000 4.340 4.340 0.000 0.000 0.249 367 L CA 0.000 54.829 54.840 -0.019 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