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 2x4m_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSQLIPNISP DSFTVAASTG MLSGKSHEML YDAETGRKIS QLDWKIKNVA DATA SEQUENCE ILKGDISWDP YSFLTLNARG WTSLASGSGN MDDYAWMNEN QSEWTDHSSH DATA SEQUENCE PATNVNHANE YDLNVKGWLL QDENYKAGIT AGYQETRFSW TATGGSYSYN DATA SEQUENCE NGAYTGNFPK GVRVIGYNQR FSMPYIGLAG QYRINDFELN ALFKFSDWVR DATA SEQUENCE AHDNDEHYMR DLTFREKTSG SRYYGTVINA GYYVTPNAKV FAEFTYSKYD DATA SEQUENCE EGKGGTQTID KNSGDSVSIG GDAAGISNKN YTVTAGLQYR FGG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 S N 1.522 117.234 115.700 0.019 0.000 3.214 3 S HA 0.279 4.743 4.470 -0.010 0.000 0.145 3 S C -0.635 173.977 174.600 0.020 0.000 0.734 3 S CA -0.202 58.008 58.200 0.017 0.000 0.772 3 S CB -0.547 62.661 63.200 0.014 0.000 1.356 3 S HN 0.866 nan 8.310 nan 0.000 0.573 4 Q N 1.151 120.965 119.800 0.024 0.000 2.547 4 Q HA 0.783 5.118 4.340 -0.010 0.000 0.181 4 Q C -0.523 175.494 176.000 0.027 0.000 1.005 4 Q CA -0.788 55.035 55.803 0.034 0.000 1.005 4 Q CB 0.597 29.365 28.738 0.050 0.000 1.574 4 Q HN 0.520 nan 8.270 nan 0.000 0.499 5 L N 0.971 122.218 121.223 0.040 0.000 2.345 5 L HA 0.472 4.806 4.340 -0.010 0.000 0.274 5 L C -1.720 175.152 176.870 0.004 0.000 0.999 5 L CA -0.485 54.375 54.840 0.032 0.000 0.849 5 L CB 0.856 42.955 42.059 0.066 0.000 1.220 5 L HN 0.379 nan 8.230 nan 0.000 0.422 6 I N 6.232 126.771 120.570 -0.051 0.000 2.396 6 I HA 0.443 4.608 4.170 -0.010 0.000 0.292 6 I C -1.808 174.161 176.117 -0.247 0.000 0.999 6 I CA -2.745 58.475 61.300 -0.134 0.000 1.310 6 I CB 0.423 38.356 38.000 -0.112 0.000 1.404 6 I HN 0.468 nan 8.210 nan 0.000 0.496 7 P HA -0.020 nan 4.420 nan 0.000 0.267 7 P C -0.003 177.070 177.300 -0.379 0.000 1.195 7 P CA 0.115 62.751 63.100 -0.774 0.000 0.773 7 P CB 0.456 31.461 31.700 -1.159 0.000 0.837 8 N N 3.000 121.529 118.700 -0.285 0.000 3.012 8 N HA 0.142 4.877 4.740 -0.010 0.000 0.270 8 N C -0.584 174.845 175.510 -0.135 0.000 1.469 8 N CA -0.286 52.667 53.050 -0.162 0.000 0.928 8 N CB -0.117 38.303 38.487 -0.111 0.000 1.219 8 N HN 0.320 nan 8.380 nan 0.000 0.492 9 I N -0.386 120.102 120.570 -0.137 0.000 2.488 9 I HA 0.591 4.756 4.170 -0.010 0.000 0.299 9 I C -0.238 175.847 176.117 -0.054 0.000 0.984 9 I CA -0.437 60.807 61.300 -0.094 0.000 1.250 9 I CB 1.704 39.638 38.000 -0.110 0.000 1.389 9 I HN 0.119 nan 8.210 nan 0.000 0.488 10 S N 3.927 119.614 115.700 -0.022 0.000 2.618 10 S HA 0.763 5.228 4.470 -0.010 0.000 0.277 10 S C -3.034 171.574 174.600 0.015 0.000 1.138 10 S CA -1.243 56.958 58.200 0.003 0.000 0.844 10 S CB 1.487 64.701 63.200 0.023 0.000 1.127 10 S HN 0.559 nan 8.310 nan 0.000 0.474 11 P HA 0.411 nan 4.420 nan 0.000 0.274 11 P C -0.385 176.938 177.300 0.039 0.000 1.237 11 P CA 0.411 63.517 63.100 0.010 0.000 0.793 11 P CB 0.066 31.781 31.700 0.024 0.000 0.977 12 D N -0.961 119.439 120.400 -0.001 0.000 2.870 12 D HA -0.134 4.500 4.640 -0.010 0.000 0.228 12 D C -0.734 175.713 176.300 0.245 0.000 1.147 12 D CA 0.835 54.921 54.000 0.144 0.000 0.757 12 D CB -1.431 39.487 40.800 0.195 0.000 1.091 12 D HN 0.182 nan 8.370 nan 0.000 0.429 13 S N -0.263 115.526 115.700 0.149 0.000 2.586 13 S HA 0.611 5.076 4.470 -0.010 0.000 0.274 13 S C 0.018 174.745 174.600 0.211 0.000 1.281 13 S CA -0.343 57.989 58.200 0.220 0.000 1.035 13 S CB 0.719 63.996 63.200 0.129 0.000 0.962 13 S HN 0.154 nan 8.310 nan 0.000 0.512 14 F N 0.955 121.069 119.950 0.274 0.000 2.482 14 F HA 0.475 4.996 4.527 -0.009 0.000 0.331 14 F C 0.775 176.797 175.800 0.370 0.000 1.115 14 F CA -0.475 57.693 58.000 0.280 0.000 0.955 14 F CB 2.020 41.101 39.000 0.135 0.000 1.136 14 F HN 0.336 nan 8.300 nan 0.000 0.452 15 T N 2.981 117.804 114.554 0.447 0.000 2.876 15 T HA 0.756 5.100 4.350 -0.010 0.000 0.289 15 T C -1.403 173.522 174.700 0.375 0.000 1.014 15 T CA -0.514 61.797 62.100 0.351 0.000 0.986 15 T CB 1.410 70.387 68.868 0.183 0.000 1.021 15 T HN 0.307 nan 8.240 nan 0.000 0.458 16 V N 2.674 122.825 119.914 0.395 0.000 2.577 16 V HA 0.879 4.993 4.120 -0.010 0.000 0.303 16 V C -0.349 175.916 176.094 0.285 0.000 1.042 16 V CA -0.833 61.679 62.300 0.353 0.000 0.872 16 V CB 1.496 33.589 31.823 0.450 0.000 0.998 16 V HN 1.084 nan 8.190 nan 0.000 0.423 17 A N 3.500 126.468 122.820 0.247 0.000 2.435 17 A HA 1.041 5.355 4.320 -0.010 0.000 0.304 17 A C -0.558 177.195 177.584 0.282 0.000 1.064 17 A CA -0.266 51.944 52.037 0.288 0.000 0.727 17 A CB 2.039 21.208 19.000 0.281 0.000 1.284 17 A HN 1.664 nan 8.150 nan 0.000 0.415 18 A N 1.033 124.024 122.820 0.285 0.000 2.455 18 A HA 0.868 5.182 4.320 -0.010 0.000 0.300 18 A C -0.211 177.474 177.584 0.169 0.000 1.040 18 A CA 0.165 52.332 52.037 0.217 0.000 0.697 18 A CB 1.266 20.354 19.000 0.146 0.000 1.265 18 A HN 2.134 nan 8.150 nan 0.000 0.407 19 S N 0.364 116.168 115.700 0.175 0.000 2.697 19 S HA 0.943 5.408 4.470 -0.010 0.000 0.289 19 S C -0.426 174.220 174.600 0.076 0.000 1.149 19 S CA -0.547 57.698 58.200 0.074 0.000 0.850 19 S CB 1.953 65.241 63.200 0.147 0.000 1.151 19 S HN 1.431 nan 8.310 nan 0.000 0.491 20 T N -1.147 113.427 114.554 0.033 0.000 2.889 20 T HA 0.772 5.116 4.350 -0.010 0.000 0.315 20 T C -0.050 174.663 174.700 0.022 0.000 1.291 20 T CA 0.406 62.526 62.100 0.035 0.000 1.028 20 T CB 1.037 69.921 68.868 0.027 0.000 1.235 20 T HN 1.737 nan 8.240 nan 0.000 0.491 21 G N 2.338 111.147 108.800 0.015 0.000 2.600 21 G HA2 0.382 4.337 3.960 -0.010 0.000 0.103 21 G HA3 0.382 4.337 3.960 -0.010 0.000 0.103 21 G C -1.622 173.274 174.900 -0.006 0.000 1.090 21 G CA -0.468 44.641 45.100 0.016 0.000 1.090 21 G HN 0.796 nan 8.290 nan 0.000 0.500 22 M N 0.902 120.502 119.600 -0.000 0.000 2.294 22 M HA 0.791 5.265 4.480 -0.010 0.000 0.335 22 M C -1.211 175.021 176.300 -0.113 0.000 1.079 22 M CA -0.798 54.491 55.300 -0.018 0.000 0.982 22 M CB 1.762 34.402 32.600 0.065 0.000 1.651 22 M HN 0.628 nan 8.290 nan 0.000 0.437 23 L N 3.576 124.686 121.223 -0.188 0.000 2.322 23 L HA 0.815 5.149 4.340 -0.010 0.000 0.281 23 L C -1.070 175.618 176.870 -0.303 0.000 1.014 23 L CA 0.388 55.040 54.840 -0.313 0.000 0.815 23 L CB 1.908 43.737 42.059 -0.384 0.000 1.247 23 L HN 0.692 nan 8.230 nan 0.000 0.421 24 S N 2.163 117.567 115.700 -0.493 0.000 2.564 24 S HA 1.004 5.468 4.470 -0.010 0.000 0.274 24 S C -0.582 173.788 174.600 -0.383 0.000 1.124 24 S CA 0.014 57.917 58.200 -0.494 0.000 0.869 24 S CB 1.723 64.403 63.200 -0.867 0.000 1.105 24 S HN 1.246 nan 8.310 nan 0.000 0.472 25 G N 1.525 110.223 108.800 -0.170 0.000 2.320 25 G HA2 0.496 4.451 3.960 -0.010 0.000 0.296 25 G HA3 0.496 4.451 3.960 -0.010 0.000 0.296 25 G C -2.166 172.740 174.900 0.010 0.000 1.306 25 G CA -0.654 44.406 45.100 -0.065 0.000 0.836 25 G HN 0.655 nan 8.290 nan 0.000 0.517 26 K N 0.106 120.517 120.400 0.018 0.000 2.588 26 K HA 0.618 4.932 4.320 -0.010 0.000 0.250 26 K C -0.970 175.590 176.600 -0.067 0.000 0.972 26 K CA -0.481 55.801 56.287 -0.008 0.000 0.821 26 K CB 1.627 34.128 32.500 0.003 0.000 1.249 26 K HN 0.583 nan 8.250 nan 0.000 0.442 27 S N 1.646 117.283 115.700 -0.106 0.000 2.681 27 S HA 0.520 4.984 4.470 -0.010 0.000 0.299 27 S C -1.218 173.210 174.600 -0.287 0.000 1.113 27 S CA -0.633 57.541 58.200 -0.045 0.000 1.013 27 S CB 0.828 64.126 63.200 0.162 0.000 1.076 27 S HN 0.598 nan 8.310 nan 0.000 0.534 28 H N 0.527 119.712 119.070 0.193 0.000 2.637 28 H HA 0.516 5.068 4.556 -0.007 0.000 0.363 28 H C -0.744 174.673 175.328 0.148 0.000 1.131 28 H CA -0.597 55.539 56.048 0.147 0.000 1.183 28 H CB 1.425 31.265 29.762 0.129 0.000 1.637 28 H HN 0.539 nan 8.280 nan 0.000 0.531 29 E N 3.103 123.406 120.200 0.171 0.000 2.235 29 E HA 0.344 4.689 4.350 -0.010 0.000 0.252 29 E C -1.332 175.285 176.600 0.028 0.000 0.886 29 E CA -0.880 55.557 56.400 0.062 0.000 0.767 29 E CB 0.828 30.414 29.700 -0.191 0.000 1.205 29 E HN 0.404 nan 8.360 nan 0.000 0.421 30 M N 3.765 123.368 119.600 0.005 0.000 2.472 30 M HA 0.438 4.913 4.480 -0.010 0.000 0.331 30 M C -1.333 174.796 176.300 -0.285 0.000 1.170 30 M CA -0.803 54.383 55.300 -0.191 0.000 1.009 30 M CB 1.690 34.121 32.600 -0.282 0.000 1.672 30 M HN 0.517 nan 8.290 nan 0.000 0.453 31 L N 3.698 124.669 121.223 -0.420 0.000 2.406 31 L HA 0.624 4.959 4.340 -0.010 0.000 0.272 31 L C -2.008 174.616 176.870 -0.410 0.000 0.980 31 L CA -0.141 54.516 54.840 -0.306 0.000 0.831 31 L CB 1.082 43.037 42.059 -0.174 0.000 1.253 31 L HN 0.658 nan 8.230 nan 0.000 0.406 32 Y N 1.738 122.040 120.300 0.003 0.000 2.549 32 Y HA 0.458 5.001 4.550 -0.011 0.000 0.339 32 Y C -0.126 175.773 175.900 -0.002 0.000 1.053 32 Y CA -0.820 57.275 58.100 -0.008 0.000 1.105 32 Y CB 1.517 39.968 38.460 -0.015 0.000 1.258 32 Y HN 0.496 nan 8.280 nan 0.000 0.478 33 D N 0.785 121.296 120.400 0.185 0.000 2.317 33 D HA 0.273 4.908 4.640 -0.010 0.000 0.252 33 D C 0.502 176.860 176.300 0.096 0.000 1.174 33 D CA 0.227 54.292 54.000 0.108 0.000 0.866 33 D CB 1.843 42.687 40.800 0.073 0.000 1.127 33 D HN 0.744 nan 8.370 nan 0.000 0.467 34 A N 4.470 127.332 122.820 0.070 0.000 1.855 34 A HA -0.179 4.136 4.320 -0.010 0.000 0.215 34 A C 1.849 179.436 177.584 0.005 0.000 1.191 34 A CA 1.407 53.464 52.037 0.032 0.000 0.613 34 A CB -0.417 18.604 19.000 0.034 0.000 0.829 34 A HN 0.656 nan 8.150 nan 0.000 0.442 35 E N -0.352 119.856 120.200 0.013 0.000 2.070 35 E HA -0.175 4.170 4.350 -0.010 0.000 0.197 35 E C 2.057 178.654 176.600 -0.005 0.000 1.004 35 E CA 2.209 58.612 56.400 0.004 0.000 0.805 35 E CB -0.386 29.320 29.700 0.011 0.000 0.744 35 E HN 0.801 nan 8.360 nan 0.000 0.451 36 T N -3.983 110.572 114.554 0.002 0.000 3.040 36 T HA 0.315 4.659 4.350 -0.010 0.000 0.250 36 T C 1.608 176.296 174.700 -0.020 0.000 1.058 36 T CA 0.249 62.346 62.100 -0.005 0.000 0.988 36 T CB 0.499 69.372 68.868 0.008 0.000 0.993 36 T HN 0.306 nan 8.240 nan 0.000 0.519 37 G N 1.880 110.661 108.800 -0.031 0.000 2.186 37 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.266 37 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.266 37 G C 0.209 175.103 174.900 -0.011 0.000 0.982 37 G CA 0.466 45.512 45.100 -0.090 0.000 0.670 37 G HN 0.857 nan 8.290 nan 0.000 0.533 38 R N 0.517 121.041 120.500 0.039 0.000 2.490 38 R HA 0.536 4.870 4.340 -0.010 0.000 0.280 38 R C 0.443 176.806 176.300 0.105 0.000 1.077 38 R CA -0.347 55.772 56.100 0.032 0.000 1.065 38 R CB 0.363 30.669 30.300 0.010 0.000 1.003 38 R HN 0.179 nan 8.270 nan 0.000 0.470 39 K N 5.270 125.644 120.400 -0.043 0.000 2.310 39 K HA 0.122 4.436 4.320 -0.010 0.000 0.290 39 K C 0.881 177.423 176.600 -0.098 0.000 1.077 39 K CA -0.128 56.047 56.287 -0.188 0.000 0.922 39 K CB 0.304 32.460 32.500 -0.573 0.000 1.057 39 K HN 0.723 nan 8.250 nan 0.000 0.479 40 I N -0.601 120.001 120.570 0.053 0.000 3.645 40 I HA 0.142 4.307 4.170 -0.010 0.000 0.300 40 I C 0.411 176.734 176.117 0.343 0.000 1.260 40 I CA -0.083 61.350 61.300 0.222 0.000 1.365 40 I CB 0.610 38.682 38.000 0.120 0.000 1.077 40 I HN 0.261 nan 8.210 nan 0.000 0.439 41 S N 0.567 116.414 115.700 0.247 0.000 2.550 41 S HA 0.454 4.919 4.470 -0.010 0.000 0.270 41 S C -1.365 173.401 174.600 0.277 0.000 1.145 41 S CA -0.470 57.900 58.200 0.282 0.000 0.852 41 S CB 2.215 65.445 63.200 0.050 0.000 1.119 41 S HN 0.428 nan 8.310 nan 0.000 0.465 42 Q N 3.687 123.699 119.800 0.353 0.000 2.263 42 Q HA 0.428 4.762 4.340 -0.010 0.000 0.262 42 Q C -1.946 174.140 176.000 0.143 0.000 0.984 42 Q CA -0.706 55.250 55.803 0.254 0.000 0.813 42 Q CB 1.133 30.123 28.738 0.420 0.000 1.299 42 Q HN 0.654 nan 8.270 nan 0.000 0.428 43 L N 3.296 124.522 121.223 0.005 0.000 2.282 43 L HA 0.492 4.826 4.340 -0.010 0.000 0.288 43 L C -0.812 175.896 176.870 -0.270 0.000 1.033 43 L CA -0.481 54.222 54.840 -0.229 0.000 0.807 43 L CB 1.533 43.440 42.059 -0.254 0.000 1.209 43 L HN 0.663 nan 8.230 nan 0.000 0.423 44 D N 3.313 123.458 120.400 -0.426 0.000 2.464 44 D HA 0.234 4.869 4.640 -0.010 0.000 0.243 44 D C -0.719 175.242 176.300 -0.566 0.000 1.104 44 D CA -0.081 53.715 54.000 -0.340 0.000 0.883 44 D CB 0.672 41.438 40.800 -0.057 0.000 1.050 44 D HN 0.249 nan 8.370 nan 0.000 0.524 45 W N 2.794 123.783 121.300 -0.517 0.000 2.226 45 W HA 0.274 4.928 4.660 -0.010 0.000 0.379 45 W C 1.135 177.399 176.519 -0.426 0.000 0.923 45 W CA -0.818 56.093 57.345 -0.722 0.000 1.524 45 W CB 0.443 28.980 29.460 -1.539 0.000 1.552 45 W HN -0.025 nan 8.180 nan 0.000 0.337 46 K N 1.913 122.288 120.400 -0.041 0.000 2.286 46 K HA 0.407 4.722 4.320 -0.010 0.000 0.256 46 K C -0.325 176.448 176.600 0.288 0.000 0.999 46 K CA 0.061 56.399 56.287 0.085 0.000 0.908 46 K CB 0.528 33.063 32.500 0.059 0.000 0.981 46 K HN 0.333 nan 8.250 nan 0.000 0.500 47 I N 2.590 123.290 120.570 0.216 0.000 2.534 47 I HA 0.217 4.381 4.170 -0.010 0.000 0.288 47 I C -1.068 175.099 176.117 0.082 0.000 1.077 47 I CA -0.801 60.620 61.300 0.201 0.000 1.051 47 I CB 2.034 40.106 38.000 0.122 0.000 1.234 47 I HN 0.454 nan 8.210 nan 0.000 0.425 48 K N 5.080 125.528 120.400 0.081 0.000 2.323 48 K HA 0.297 4.612 4.320 -0.010 0.000 0.259 48 K C 0.031 176.647 176.600 0.026 0.000 0.947 48 K CA -0.828 55.490 56.287 0.052 0.000 0.819 48 K CB 1.449 33.991 32.500 0.071 0.000 1.109 48 K HN 0.660 nan 8.250 nan 0.000 0.429 49 N N 2.840 121.543 118.700 0.005 0.000 2.998 49 N HA -0.217 4.517 4.740 -0.010 0.000 0.310 49 N C -0.955 174.554 175.510 -0.002 0.000 1.111 49 N CA 0.060 53.107 53.050 -0.005 0.000 0.815 49 N CB 0.020 38.524 38.487 0.028 0.000 0.986 49 N HN 0.297 nan 8.380 nan 0.000 0.616 50 V N 2.272 122.170 119.914 -0.027 0.000 2.567 50 V HA 0.489 4.603 4.120 -0.010 0.000 0.289 50 V C 0.828 176.908 176.094 -0.023 0.000 1.049 50 V CA -0.563 61.729 62.300 -0.013 0.000 0.969 50 V CB 1.399 33.215 31.823 -0.013 0.000 0.995 50 V HN 0.725 nan 8.190 nan 0.000 0.471 51 A N 6.478 129.299 122.820 0.002 0.000 2.362 51 A HA 0.718 5.033 4.320 -0.010 0.000 0.276 51 A C -0.241 177.349 177.584 0.010 0.000 1.153 51 A CA -0.274 51.765 52.037 0.004 0.000 0.813 51 A CB -0.093 18.919 19.000 0.019 0.000 1.081 51 A HN 0.873 nan 8.150 nan 0.000 0.507 52 I N -0.351 120.212 120.570 -0.013 0.000 3.170 52 I HA 0.878 5.043 4.170 -0.010 0.000 0.312 52 I C -1.162 174.989 176.117 0.058 0.000 1.085 52 I CA -1.407 59.905 61.300 0.019 0.000 0.999 52 I CB 2.076 40.003 38.000 -0.122 0.000 1.233 52 I HN 0.451 nan 8.210 nan 0.000 0.467 53 L N 2.557 123.862 121.223 0.136 0.000 2.504 53 L HA 0.532 4.867 4.340 -0.010 0.000 0.265 53 L C -0.934 176.077 176.870 0.236 0.000 0.975 53 L CA -0.119 54.808 54.840 0.145 0.000 0.864 53 L CB 1.386 43.517 42.059 0.120 0.000 1.212 53 L HN 0.616 nan 8.230 nan 0.000 0.416 54 K N 2.635 123.176 120.400 0.234 0.000 2.098 54 K HA 0.857 5.171 4.320 -0.010 0.000 0.261 54 K C -0.143 176.601 176.600 0.240 0.000 0.987 54 K CA -0.374 56.096 56.287 0.305 0.000 0.916 54 K CB 1.581 34.261 32.500 0.300 0.000 1.039 54 K HN 0.751 nan 8.250 nan 0.000 0.455 55 G N 0.986 109.923 108.800 0.229 0.000 2.701 55 G HA2 0.330 4.285 3.960 -0.010 0.000 0.300 55 G HA3 0.330 4.285 3.960 -0.010 0.000 0.300 55 G C -1.880 173.130 174.900 0.182 0.000 1.410 55 G CA -0.380 44.836 45.100 0.194 0.000 1.014 55 G HN 0.580 nan 8.290 nan 0.000 0.509 56 D N 0.490 120.999 120.400 0.182 0.000 2.342 56 D HA 0.688 5.322 4.640 -0.010 0.000 0.243 56 D C -0.393 176.006 176.300 0.165 0.000 1.019 56 D CA -0.562 53.531 54.000 0.155 0.000 0.864 56 D CB 1.603 42.475 40.800 0.120 0.000 1.315 56 D HN 0.301 nan 8.370 nan 0.000 0.468 57 I N 2.189 122.853 120.570 0.157 0.000 2.548 57 I HA 0.279 4.443 4.170 -0.010 0.000 0.287 57 I C -1.017 175.206 176.117 0.176 0.000 1.103 57 I CA -0.744 60.665 61.300 0.181 0.000 1.049 57 I CB 2.053 40.151 38.000 0.164 0.000 1.232 57 I HN 0.324 nan 8.210 nan 0.000 0.429 58 S N 6.339 122.159 115.700 0.199 0.000 2.383 58 S HA 0.245 4.709 4.470 -0.010 0.000 0.196 58 S C -1.353 173.337 174.600 0.150 0.000 1.364 58 S CA -0.391 57.904 58.200 0.158 0.000 1.212 58 S CB 0.393 63.668 63.200 0.125 0.000 1.171 58 S HN 0.518 nan 8.310 nan 0.000 0.456 59 W N 6.157 127.360 121.300 -0.162 0.000 2.419 59 W HA 0.361 5.016 4.660 -0.010 0.000 0.312 59 W C -0.503 175.835 176.519 -0.301 0.000 1.323 59 W CA -1.422 55.650 57.345 -0.455 0.000 1.293 59 W CB 0.451 29.523 29.460 -0.647 0.000 1.324 59 W HN 0.639 nan 8.180 nan 0.000 0.512 60 D N 7.562 127.788 120.400 -0.289 0.000 2.505 60 D HA 0.125 4.759 4.640 -0.010 0.000 0.242 60 D C -1.996 173.902 176.300 -0.668 0.000 1.136 60 D CA -1.516 52.245 54.000 -0.399 0.000 0.954 60 D CB 1.358 42.081 40.800 -0.129 0.000 1.002 60 D HN 0.129 nan 8.370 nan 0.000 0.512 61 P HA -0.145 nan 4.420 nan 0.000 0.215 61 P C -0.285 176.400 177.300 -1.024 0.000 1.157 61 P CA 1.346 63.595 63.100 -1.419 0.000 0.874 61 P CB 0.022 30.599 31.700 -1.872 0.000 0.790 62 Y N -2.729 117.256 120.300 -0.525 0.000 2.602 62 Y HA 0.395 4.939 4.550 -0.010 0.000 0.330 62 Y C 2.027 177.744 175.900 -0.306 0.000 1.114 62 Y CA -0.711 57.129 58.100 -0.433 0.000 1.182 62 Y CB 0.750 38.727 38.460 -0.805 0.000 1.305 62 Y HN -0.360 nan 8.280 nan 0.000 0.502 63 S N 0.484 116.222 115.700 0.063 0.000 2.428 63 S HA -0.120 4.344 4.470 -0.010 0.000 0.230 63 S C 1.212 175.945 174.600 0.221 0.000 1.014 63 S CA 1.046 59.307 58.200 0.102 0.000 0.957 63 S CB -0.384 62.898 63.200 0.137 0.000 0.784 63 S HN 0.586 nan 8.310 nan 0.000 0.499 64 F N 0.452 120.541 119.950 0.231 0.000 2.660 64 F HA 0.621 5.142 4.527 -0.010 0.000 0.302 64 F C -0.299 175.672 175.800 0.286 0.000 1.103 64 F CA -0.894 57.302 58.000 0.327 0.000 1.340 64 F CB 0.049 39.151 39.000 0.171 0.000 1.048 64 F HN 0.060 nan 8.300 nan 0.000 0.551 65 L N 1.808 122.940 121.223 -0.152 0.000 2.470 65 L HA 0.639 4.974 4.340 -0.010 0.000 0.268 65 L C -0.851 175.914 176.870 -0.175 0.000 0.964 65 L CA -0.450 54.232 54.840 -0.263 0.000 0.839 65 L CB 2.117 43.873 42.059 -0.505 0.000 1.276 65 L HN 0.237 nan 8.230 nan 0.000 0.403 66 T N 3.769 118.245 114.554 -0.132 0.000 2.928 66 T HA 0.651 4.996 4.350 -0.010 0.000 0.296 66 T C -0.535 174.097 174.700 -0.113 0.000 1.000 66 T CA -0.698 61.340 62.100 -0.103 0.000 0.989 66 T CB 0.695 69.612 68.868 0.082 0.000 1.005 66 T HN 0.543 nan 8.240 nan 0.000 0.442 67 L N 3.550 124.698 121.223 -0.126 0.000 2.421 67 L HA 0.646 4.980 4.340 -0.010 0.000 0.263 67 L C 0.602 177.497 176.870 0.042 0.000 1.122 67 L CA -1.058 53.761 54.840 -0.035 0.000 0.804 67 L CB 0.869 42.931 42.059 0.004 0.000 1.150 67 L HN 0.730 nan 8.230 nan 0.000 0.457 68 N N 0.595 119.335 118.700 0.066 0.000 2.452 68 N HA 0.535 5.269 4.740 -0.010 0.000 0.277 68 N C -1.814 173.760 175.510 0.107 0.000 1.078 68 N CA -0.318 52.787 53.050 0.092 0.000 0.947 68 N CB 2.667 41.203 38.487 0.082 0.000 1.655 68 N HN 0.700 nan 8.380 nan 0.000 0.490 69 A N 3.044 125.936 122.820 0.119 0.000 2.457 69 A HA 0.645 4.959 4.320 -0.010 0.000 0.283 69 A C -0.485 177.174 177.584 0.126 0.000 1.166 69 A CA -0.550 51.560 52.037 0.122 0.000 0.740 69 A CB 0.758 19.819 19.000 0.101 0.000 1.181 69 A HN 0.658 nan 8.150 nan 0.000 0.446 70 R N 0.643 121.224 120.500 0.136 0.000 2.943 70 R HA 0.931 5.265 4.340 -0.010 0.000 0.246 70 R C 0.150 176.524 176.300 0.124 0.000 1.201 70 R CA -0.308 55.873 56.100 0.136 0.000 1.056 70 R CB 1.938 32.322 30.300 0.139 0.000 1.243 70 R HN 1.234 nan 8.270 nan 0.000 0.498 71 G N -0.031 108.841 108.800 0.119 0.000 2.358 71 G HA2 0.321 4.275 3.960 -0.010 0.000 0.301 71 G HA3 0.321 4.275 3.960 -0.010 0.000 0.301 71 G C -2.144 172.826 174.900 0.117 0.000 1.539 71 G CA -0.966 44.144 45.100 0.017 0.000 0.893 71 G HN 0.596 nan 8.290 nan 0.000 0.636 72 W N -0.735 120.605 121.300 0.068 0.000 3.075 72 W HA 0.827 5.481 4.660 -0.010 0.000 0.334 72 W C -1.279 175.263 176.519 0.038 0.000 1.243 72 W CA -0.791 56.589 57.345 0.058 0.000 1.170 72 W CB 1.528 31.025 29.460 0.063 0.000 1.452 72 W HN 1.029 nan 8.180 nan 0.000 0.572 73 T N 0.381 115.238 114.554 0.505 0.000 2.916 73 T HA 0.298 4.642 4.350 -0.010 0.000 0.305 73 T C -0.820 174.094 174.700 0.355 0.000 1.119 73 T CA -0.302 62.008 62.100 0.349 0.000 1.008 73 T CB 1.749 70.691 68.868 0.123 0.000 1.129 73 T HN 0.630 nan 8.240 nan 0.000 0.480 74 S N 3.339 119.225 115.700 0.310 0.000 2.544 74 S HA 0.129 4.593 4.470 -0.010 0.000 0.290 74 S C 1.539 176.215 174.600 0.128 0.000 1.276 74 S CA -0.332 57.989 58.200 0.201 0.000 1.075 74 S CB -0.298 63.017 63.200 0.192 0.000 0.849 74 S HN 0.610 nan 8.310 nan 0.000 0.494 75 L N 3.896 125.176 121.223 0.095 0.000 2.156 75 L HA 0.226 4.560 4.340 -0.010 0.000 0.208 75 L C 1.127 178.029 176.870 0.054 0.000 1.095 75 L CA 0.937 55.817 54.840 0.067 0.000 0.770 75 L CB -0.466 41.625 42.059 0.054 0.000 0.914 75 L HN 0.829 nan 8.230 nan 0.000 0.439 76 A N -1.749 121.105 122.820 0.057 0.000 2.511 76 A HA 0.379 4.693 4.320 -0.010 0.000 0.293 76 A C -0.617 176.999 177.584 0.053 0.000 1.098 76 A CA -0.451 51.617 52.037 0.051 0.000 0.643 76 A CB 0.696 19.719 19.000 0.038 0.000 1.302 76 A HN -0.191 nan 8.150 nan 0.000 0.446 77 S N -0.659 115.069 115.700 0.048 0.000 2.593 77 S HA 0.420 4.885 4.470 -0.010 0.000 0.300 77 S C 0.539 175.159 174.600 0.033 0.000 1.267 77 S CA 0.869 59.091 58.200 0.037 0.000 1.065 77 S CB -0.277 62.945 63.200 0.036 0.000 0.807 77 S HN 1.753 nan 8.310 nan 0.000 0.499 78 G N 2.181 110.996 108.800 0.025 0.000 2.816 78 G HA2 0.552 4.506 3.960 -0.010 0.000 0.288 78 G HA3 0.552 4.506 3.960 -0.010 0.000 0.288 78 G C -0.867 174.063 174.900 0.051 0.000 1.334 78 G CA -0.634 44.485 45.100 0.032 0.000 0.978 78 G HN 0.733 nan 8.290 nan 0.000 0.493 79 S N -0.953 114.782 115.700 0.059 0.000 2.474 79 S HA 0.634 5.098 4.470 -0.010 0.000 0.276 79 S C 0.605 175.280 174.600 0.125 0.000 1.227 79 S CA 0.338 58.587 58.200 0.083 0.000 1.050 79 S CB 0.182 63.423 63.200 0.067 0.000 0.939 79 S HN 1.165 nan 8.310 nan 0.000 0.490 80 G N 3.072 111.979 108.800 0.178 0.000 3.222 80 G HA2 0.621 4.575 3.960 -0.010 0.000 0.263 80 G HA3 0.621 4.575 3.960 -0.010 0.000 0.263 80 G C -1.140 173.884 174.900 0.207 0.000 1.312 80 G CA -0.590 44.673 45.100 0.272 0.000 0.934 80 G HN 0.712 nan 8.290 nan 0.000 0.577 81 N N -1.479 117.347 118.700 0.209 0.000 3.127 81 N HA 0.519 5.253 4.740 -0.010 0.000 0.239 81 N C -1.802 173.671 175.510 -0.061 0.000 1.407 81 N CA -0.516 52.580 53.050 0.076 0.000 0.891 81 N CB 2.016 40.530 38.487 0.045 0.000 1.447 81 N HN 0.574 nan 8.380 nan 0.000 0.507 82 M N 1.862 121.352 119.600 -0.184 0.000 2.373 82 M HA 0.351 4.826 4.480 -0.010 0.000 0.290 82 M C -2.243 173.832 176.300 -0.374 0.000 1.143 82 M CA -0.238 54.751 55.300 -0.519 0.000 0.949 82 M CB 1.555 33.575 32.600 -0.966 0.000 1.756 82 M HN 0.574 nan 8.290 nan 0.000 0.494 83 D N 2.430 122.556 120.400 -0.457 0.000 2.619 83 D HA 0.418 5.052 4.640 -0.010 0.000 0.241 83 D C -1.533 174.417 176.300 -0.584 0.000 1.087 83 D CA -0.199 53.556 54.000 -0.408 0.000 0.851 83 D CB 2.609 43.277 40.800 -0.220 0.000 1.474 83 D HN 0.460 nan 8.370 nan 0.000 0.478 84 D N 1.978 121.987 120.400 -0.651 0.000 2.505 84 D HA 0.227 4.861 4.640 -0.010 0.000 0.250 84 D C -1.371 174.527 176.300 -0.670 0.000 1.164 84 D CA -0.338 53.353 54.000 -0.514 0.000 0.870 84 D CB 0.479 41.126 40.800 -0.255 0.000 1.160 84 D HN 0.220 nan 8.370 nan 0.000 0.549 85 Y N 0.979 121.070 120.300 -0.347 0.000 2.446 85 Y HA 0.710 5.257 4.550 -0.005 0.000 0.338 85 Y C 0.413 176.014 175.900 -0.499 0.000 1.055 85 Y CA -1.080 56.605 58.100 -0.691 0.000 1.101 85 Y CB 2.212 39.967 38.460 -1.175 0.000 1.221 85 Y HN 0.394 nan 8.280 nan 0.000 0.460 86 A N 2.523 125.127 122.820 -0.359 0.000 2.408 86 A HA 0.479 4.794 4.320 -0.010 0.000 0.295 86 A C -1.715 175.843 177.584 -0.044 0.000 1.040 86 A CA -0.727 51.264 52.037 -0.077 0.000 0.707 86 A CB 0.899 19.893 19.000 -0.009 0.000 1.235 86 A HN 0.842 nan 8.150 nan 0.000 0.418 87 W N 4.375 125.786 121.300 0.186 0.000 2.228 87 W HA 0.206 4.861 4.660 -0.008 0.000 0.364 87 W C 0.218 176.807 176.519 0.117 0.000 0.917 87 W CA -0.672 56.786 57.345 0.189 0.000 1.513 87 W CB 0.858 30.413 29.460 0.159 0.000 1.494 87 W HN 0.653 nan 8.180 nan 0.000 0.346 88 M N 0.409 120.153 119.600 0.240 0.000 2.447 88 M HA -0.047 4.428 4.480 -0.010 0.000 0.264 88 M C 0.668 177.053 176.300 0.142 0.000 1.095 88 M CA 0.823 56.218 55.300 0.159 0.000 1.125 88 M CB -0.636 32.027 32.600 0.105 0.000 1.389 88 M HN 0.214 nan 8.290 nan 0.000 0.459 89 N N 1.693 120.486 118.700 0.155 0.000 2.462 89 N HA 0.020 4.754 4.740 -0.010 0.000 0.242 89 N C 0.644 176.229 175.510 0.125 0.000 1.010 89 N CA 0.079 53.200 53.050 0.119 0.000 0.939 89 N CB 1.270 39.815 38.487 0.096 0.000 1.127 89 N HN 0.212 nan 8.380 nan 0.000 0.509 90 E N 2.437 122.697 120.200 0.100 0.000 2.208 90 E HA -0.203 4.141 4.350 -0.010 0.000 0.202 90 E C -0.146 176.496 176.600 0.071 0.000 1.014 90 E CA 1.227 57.677 56.400 0.083 0.000 0.819 90 E CB 0.199 29.935 29.700 0.060 0.000 0.735 90 E HN 0.550 nan 8.360 nan 0.000 0.469 91 N N 1.113 119.852 118.700 0.064 0.000 2.994 91 N HA 0.054 4.789 4.740 -0.010 0.000 0.306 91 N C -0.984 174.558 175.510 0.054 0.000 1.348 91 N CA 0.223 53.303 53.050 0.049 0.000 1.109 91 N CB 1.016 39.525 38.487 0.037 0.000 1.415 91 N HN 0.187 nan 8.380 nan 0.000 0.529 92 Q N 0.019 119.864 119.800 0.076 0.000 2.429 92 Q HA 0.066 4.400 4.340 -0.010 0.000 0.247 92 Q C 0.205 176.286 176.000 0.135 0.000 0.915 92 Q CA -0.160 55.692 55.803 0.083 0.000 0.971 92 Q CB 0.890 29.679 28.738 0.086 0.000 1.468 92 Q HN 0.246 nan 8.270 nan 0.000 0.439 93 S N 2.424 118.181 115.700 0.095 0.000 2.345 93 S HA -0.062 4.403 4.470 -0.010 0.000 0.220 93 S C 0.185 174.939 174.600 0.256 0.000 1.031 93 S CA 0.773 59.044 58.200 0.119 0.000 0.996 93 S CB -0.185 63.040 63.200 0.043 0.000 0.882 93 S HN 0.626 nan 8.310 nan 0.000 0.445 94 E N 3.397 123.641 120.200 0.074 0.000 2.493 94 E HA 0.078 4.422 4.350 -0.010 0.000 0.255 94 E C 0.422 176.943 176.600 -0.131 0.000 0.999 94 E CA -0.079 56.229 56.400 -0.153 0.000 0.934 94 E CB -0.143 29.386 29.700 -0.285 0.000 0.940 94 E HN 0.628 nan 8.360 nan 0.000 0.473 95 W N 2.551 123.747 121.300 -0.172 0.000 2.123 95 W HA 0.063 4.719 4.660 -0.007 0.000 0.351 95 W C 0.700 177.064 176.519 -0.258 0.000 1.292 95 W CA 0.171 57.058 57.345 -0.763 0.000 1.263 95 W CB -0.119 28.388 29.460 -1.588 0.000 1.165 95 W HN 0.571 nan 8.180 nan 0.000 0.590 96 T N -2.366 112.320 114.554 0.219 0.000 3.034 96 T HA 0.046 4.390 4.350 -0.010 0.000 0.248 96 T C -0.222 174.701 174.700 0.371 0.000 1.040 96 T CA 0.306 62.551 62.100 0.243 0.000 1.107 96 T CB 0.020 68.986 68.868 0.163 0.000 0.932 96 T HN 0.236 nan 8.240 nan 0.000 0.474 97 D N 0.956 121.536 120.400 0.300 0.000 2.350 97 D HA 0.475 5.110 4.640 -0.010 0.000 0.245 97 D C -0.966 175.361 176.300 0.045 0.000 1.036 97 D CA -0.386 53.768 54.000 0.257 0.000 0.848 97 D CB 1.140 42.011 40.800 0.119 0.000 1.307 97 D HN 0.433 nan 8.370 nan 0.000 0.469 98 H N 0.267 119.283 119.070 -0.090 0.000 3.287 98 H HA 0.307 4.859 4.556 -0.008 0.000 0.330 98 H C -1.448 173.725 175.328 -0.258 0.000 1.064 98 H CA -0.533 55.210 56.048 -0.509 0.000 1.544 98 H CB 0.842 30.050 29.762 -0.924 0.000 1.918 98 H HN 0.393 nan 8.280 nan 0.000 0.477 99 S N 3.427 118.834 115.700 -0.488 0.000 2.608 99 S HA 0.565 5.029 4.470 -0.010 0.000 0.291 99 S C -0.187 173.919 174.600 -0.823 0.000 1.146 99 S CA -0.855 57.060 58.200 -0.475 0.000 1.043 99 S CB 2.324 65.597 63.200 0.122 0.000 1.037 99 S HN 0.472 nan 8.310 nan 0.000 0.520 100 S N 0.573 115.755 115.700 -0.865 0.000 2.538 100 S HA 0.496 4.960 4.470 -0.010 0.000 0.288 100 S C -1.486 172.638 174.600 -0.792 0.000 1.108 100 S CA -0.715 57.077 58.200 -0.680 0.000 0.971 100 S CB 0.611 63.542 63.200 -0.448 0.000 1.041 100 S HN 0.825 nan 8.310 nan 0.000 0.483 101 H N 3.981 122.950 119.070 -0.168 0.000 2.429 101 H HA 0.240 4.790 4.556 -0.010 0.000 0.231 101 H C -2.406 172.882 175.328 -0.066 0.000 1.416 101 H CA -1.349 54.636 56.048 -0.106 0.000 1.443 101 H CB 1.035 30.704 29.762 -0.155 0.000 1.591 101 H HN 0.412 nan 8.280 nan 0.000 0.507 102 P HA -0.109 nan 4.420 nan 0.000 0.221 102 P C 1.281 178.623 177.300 0.070 0.000 1.145 102 P CA 0.942 64.064 63.100 0.036 0.000 0.795 102 P CB 0.261 31.971 31.700 0.016 0.000 0.775 103 A N -0.783 122.088 122.820 0.085 0.000 2.543 103 A HA 0.152 4.466 4.320 -0.010 0.000 0.258 103 A C 0.436 178.091 177.584 0.118 0.000 1.391 103 A CA 0.221 52.313 52.037 0.091 0.000 1.066 103 A CB -1.293 17.757 19.000 0.082 0.000 0.972 103 A HN 0.039 nan 8.150 nan 0.000 0.560 104 T N 1.784 116.426 114.554 0.146 0.000 2.749 104 T HA 0.156 4.500 4.350 -0.010 0.000 0.295 104 T C 0.120 174.968 174.700 0.246 0.000 0.936 104 T CA -0.257 61.975 62.100 0.219 0.000 1.060 104 T CB 0.254 69.278 68.868 0.260 0.000 0.904 104 T HN 0.415 nan 8.240 nan 0.000 0.500 105 N N 2.504 121.343 118.700 0.230 0.000 2.434 105 N HA 0.206 4.940 4.740 -0.010 0.000 0.272 105 N C -0.434 175.178 175.510 0.171 0.000 1.040 105 N CA -0.279 52.871 53.050 0.168 0.000 0.956 105 N CB 1.624 40.173 38.487 0.104 0.000 1.108 105 N HN 0.277 nan 8.380 nan 0.000 0.481 106 V N 4.356 124.313 119.914 0.071 0.000 2.276 106 V HA 0.037 4.151 4.120 -0.010 0.000 0.249 106 V C 1.464 177.465 176.094 -0.155 0.000 1.160 106 V CA -0.277 61.927 62.300 -0.160 0.000 1.042 106 V CB -0.887 30.834 31.823 -0.170 0.000 1.224 106 V HN 0.633 nan 8.190 nan 0.000 0.496 107 N N 2.751 121.339 118.700 -0.187 0.000 2.036 107 N HA -0.152 4.582 4.740 -0.010 0.000 0.199 107 N C 0.616 176.070 175.510 -0.095 0.000 1.036 107 N CA 1.903 54.862 53.050 -0.152 0.000 0.870 107 N CB -0.074 38.267 38.487 -0.243 0.000 1.055 107 N HN 0.911 nan 8.380 nan 0.000 0.436 108 H N -2.839 116.168 119.070 -0.105 0.000 2.969 108 H HA 0.695 5.245 4.556 -0.009 0.000 0.304 108 H C -1.968 173.318 175.328 -0.069 0.000 1.400 108 H CA -1.040 54.971 56.048 -0.062 0.000 1.182 108 H CB 1.167 30.899 29.762 -0.049 0.000 1.865 108 H HN 0.074 nan 8.280 nan 0.000 0.512 109 A N 1.990 124.951 122.820 0.235 0.000 2.566 109 A HA 0.530 4.845 4.320 -0.010 0.000 0.297 109 A C -1.373 176.327 177.584 0.194 0.000 1.059 109 A CA -0.380 51.787 52.037 0.217 0.000 0.691 109 A CB 1.870 21.138 19.000 0.446 0.000 1.282 109 A HN 1.031 nan 8.150 nan 0.000 0.401 110 N N 1.413 119.962 118.700 -0.251 0.000 2.859 110 N HA 0.531 5.265 4.740 -0.010 0.000 0.250 110 N C -1.607 173.249 175.510 -1.090 0.000 1.341 110 N CA -0.587 52.080 53.050 -0.637 0.000 0.881 110 N CB 2.155 40.473 38.487 -0.282 0.000 1.516 110 N HN 0.727 nan 8.380 nan 0.000 0.503 111 E N 0.416 119.838 120.200 -1.296 0.000 2.390 111 E HA 0.344 4.688 4.350 -0.010 0.000 0.277 111 E C -1.818 174.462 176.600 -0.533 0.000 0.939 111 E CA -0.525 55.281 56.400 -0.991 0.000 0.769 111 E CB 2.402 31.364 29.700 -1.228 0.000 1.251 111 E HN 0.601 nan 8.360 nan 0.000 0.450 112 Y N 0.385 120.479 120.300 -0.343 0.000 2.576 112 Y HA 0.747 5.292 4.550 -0.009 0.000 0.346 112 Y C -1.271 174.577 175.900 -0.086 0.000 1.018 112 Y CA -1.050 56.944 58.100 -0.178 0.000 1.050 112 Y CB 1.917 40.313 38.460 -0.106 0.000 1.280 112 Y HN 0.298 nan 8.280 nan 0.000 0.474 113 D N 2.460 122.963 120.400 0.171 0.000 2.616 113 D HA 0.313 4.947 4.640 -0.010 0.000 0.238 113 D C -1.859 174.580 176.300 0.231 0.000 1.354 113 D CA -0.267 53.819 54.000 0.144 0.000 0.970 113 D CB 1.274 42.126 40.800 0.086 0.000 1.369 113 D HN 0.775 nan 8.370 nan 0.000 0.585 114 L N 4.147 125.531 121.223 0.269 0.000 2.257 114 L HA 0.489 4.823 4.340 -0.010 0.000 0.290 114 L C 0.400 177.337 176.870 0.112 0.000 1.044 114 L CA -0.708 54.245 54.840 0.189 0.000 0.810 114 L CB 0.986 43.159 42.059 0.190 0.000 1.193 114 L HN 0.340 nan 8.230 nan 0.000 0.425 115 N N 3.094 121.843 118.700 0.082 0.000 2.229 115 N HA 0.544 5.278 4.740 -0.010 0.000 0.298 115 N C -1.981 173.519 175.510 -0.017 0.000 1.114 115 N CA -0.390 52.680 53.050 0.033 0.000 0.776 115 N CB 3.315 41.890 38.487 0.146 0.000 1.501 115 N HN 0.358 nan 8.380 nan 0.000 0.474 116 V N 1.879 121.744 119.914 -0.082 0.000 2.735 116 V HA 0.564 4.678 4.120 -0.010 0.000 0.310 116 V C -1.079 174.919 176.094 -0.160 0.000 1.061 116 V CA -0.658 61.579 62.300 -0.105 0.000 0.913 116 V CB 1.745 33.501 31.823 -0.111 0.000 1.005 116 V HN 0.760 nan 8.190 nan 0.000 0.428 117 K N 3.932 124.199 120.400 -0.220 0.000 2.323 117 K HA 0.745 5.059 4.320 -0.010 0.000 0.259 117 K C -0.218 176.051 176.600 -0.551 0.000 0.947 117 K CA -0.245 55.783 56.287 -0.431 0.000 0.819 117 K CB 1.760 33.960 32.500 -0.500 0.000 1.109 117 K HN 0.943 nan 8.250 nan 0.000 0.429 118 G N 3.635 112.114 108.800 -0.534 0.000 2.468 118 G HA2 0.292 4.247 3.960 -0.010 0.000 0.315 118 G HA3 0.292 4.247 3.960 -0.010 0.000 0.315 118 G C -1.349 173.331 174.900 -0.367 0.000 1.203 118 G CA -0.655 44.257 45.100 -0.314 0.000 0.962 118 G HN 0.546 nan 8.290 nan 0.000 0.476 119 W N 3.110 124.500 121.300 0.152 0.000 2.358 119 W HA 0.358 5.012 4.660 -0.010 0.000 0.307 119 W C 0.528 177.121 176.519 0.123 0.000 1.203 119 W CA -1.113 56.314 57.345 0.136 0.000 1.279 119 W CB 1.412 30.955 29.460 0.137 0.000 1.264 119 W HN 0.205 nan 8.180 nan 0.000 0.474 120 L N 3.417 124.818 121.223 0.297 0.000 2.463 120 L HA 0.336 4.670 4.340 -0.010 0.000 0.219 120 L C 0.283 177.245 176.870 0.153 0.000 1.088 120 L CA 0.312 55.250 54.840 0.163 0.000 0.849 120 L CB -1.034 41.090 42.059 0.109 0.000 1.012 120 L HN 0.337 nan 8.230 nan 0.000 0.468 121 L N -0.387 120.963 121.223 0.212 0.000 2.482 121 L HA 0.483 4.817 4.340 -0.010 0.000 0.263 121 L C -1.154 175.807 176.870 0.150 0.000 0.957 121 L CA -0.371 54.558 54.840 0.147 0.000 0.836 121 L CB 2.415 44.542 42.059 0.113 0.000 1.324 121 L HN 0.026 nan 8.230 nan 0.000 0.406 122 Q N 2.450 122.305 119.800 0.091 0.000 2.281 122 Q HA 0.417 4.752 4.340 -0.010 0.000 0.263 122 Q C -1.642 174.381 176.000 0.038 0.000 0.989 122 Q CA -0.860 54.965 55.803 0.037 0.000 0.852 122 Q CB 3.053 31.784 28.738 -0.012 0.000 1.337 122 Q HN 0.626 nan 8.270 nan 0.000 0.418 123 D N 0.289 120.720 120.400 0.051 0.000 2.784 123 D HA 0.046 4.680 4.640 -0.010 0.000 0.256 123 D C 0.498 176.810 176.300 0.019 0.000 1.129 123 D CA -0.513 53.514 54.000 0.046 0.000 1.102 123 D CB 0.419 41.266 40.800 0.078 0.000 1.330 123 D HN 0.644 nan 8.370 nan 0.000 0.626 124 E N -0.344 119.869 120.200 0.021 0.000 2.268 124 E HA -0.170 4.174 4.350 -0.010 0.000 0.195 124 E C 0.186 176.759 176.600 -0.045 0.000 0.995 124 E CA 1.426 57.814 56.400 -0.020 0.000 0.836 124 E CB -0.258 29.433 29.700 -0.015 0.000 0.763 124 E HN 0.392 nan 8.360 nan 0.000 0.491 125 N N -1.495 117.205 118.700 -0.001 0.000 2.239 125 N HA 0.130 4.865 4.740 -0.010 0.000 0.208 125 N C -0.867 174.543 175.510 -0.166 0.000 1.200 125 N CA -0.029 52.961 53.050 -0.100 0.000 0.895 125 N CB 0.285 38.723 38.487 -0.083 0.000 1.085 125 N HN 0.081 nan 8.380 nan 0.000 0.500 126 Y N 0.318 120.661 120.300 0.073 0.000 2.562 126 Y HA 0.609 5.153 4.550 -0.010 0.000 0.343 126 Y C -0.147 175.730 175.900 -0.039 0.000 1.025 126 Y CA -0.943 57.198 58.100 0.067 0.000 1.082 126 Y CB 2.055 40.558 38.460 0.071 0.000 1.264 126 Y HN -0.315 nan 8.280 nan 0.000 0.478 127 K N 1.059 121.542 120.400 0.139 0.000 2.557 127 K HA 0.835 5.149 4.320 -0.010 0.000 0.257 127 K C -1.993 174.741 176.600 0.224 0.000 0.933 127 K CA -0.632 55.637 56.287 -0.031 0.000 0.820 127 K CB 1.855 33.995 32.500 -0.601 0.000 1.330 127 K HN 0.753 nan 8.250 nan 0.000 0.432 128 A N 1.780 124.832 122.820 0.387 0.000 2.449 128 A HA 0.926 5.240 4.320 -0.010 0.000 0.302 128 A C -0.806 177.118 177.584 0.567 0.000 1.048 128 A CA -0.205 52.117 52.037 0.476 0.000 0.708 128 A CB 1.929 21.089 19.000 0.267 0.000 1.274 128 A HN 0.816 nan 8.150 nan 0.000 0.410 129 G N -0.032 108.985 108.800 0.362 0.000 2.554 129 G HA2 0.632 4.586 3.960 -0.010 0.000 0.306 129 G HA3 0.632 4.586 3.960 -0.010 0.000 0.306 129 G C -0.923 173.940 174.900 -0.063 0.000 1.320 129 G CA -0.016 45.120 45.100 0.061 0.000 0.800 129 G HN 1.479 nan 8.290 nan 0.000 0.481 130 I N -1.426 119.062 120.570 -0.137 0.000 2.750 130 I HA 0.914 5.078 4.170 -0.010 0.000 0.308 130 I C -0.121 175.885 176.117 -0.185 0.000 1.016 130 I CA -0.793 60.451 61.300 -0.093 0.000 1.098 130 I CB 2.290 40.269 38.000 -0.036 0.000 1.279 130 I HN 0.723 nan 8.210 nan 0.000 0.454 131 T N 1.106 115.587 114.554 -0.122 0.000 2.906 131 T HA 0.870 5.215 4.350 -0.010 0.000 0.295 131 T C -0.732 173.887 174.700 -0.134 0.000 1.061 131 T CA -0.647 61.376 62.100 -0.128 0.000 1.000 131 T CB 1.878 70.714 68.868 -0.053 0.000 1.103 131 T HN 1.176 nan 8.240 nan 0.000 0.486 132 A N 0.614 123.305 122.820 -0.214 0.000 2.498 132 A HA 1.074 5.388 4.320 -0.010 0.000 0.298 132 A C 0.059 177.312 177.584 -0.551 0.000 1.075 132 A CA -0.382 51.441 52.037 -0.357 0.000 0.714 132 A CB 1.576 20.441 19.000 -0.225 0.000 1.299 132 A HN 1.892 nan 8.150 nan 0.000 0.407 133 G N -1.124 107.112 108.800 -0.939 0.000 2.430 133 G HA2 0.526 4.481 3.960 -0.010 0.000 0.300 133 G HA3 0.526 4.481 3.960 -0.010 0.000 0.300 133 G C -2.252 172.312 174.900 -0.560 0.000 1.330 133 G CA -0.361 44.248 45.100 -0.817 0.000 0.813 133 G HN 1.494 nan 8.290 nan 0.000 0.487 134 Y N 0.414 120.588 120.300 -0.209 0.000 2.421 134 Y HA 0.720 5.264 4.550 -0.009 0.000 0.339 134 Y C -0.423 175.523 175.900 0.077 0.000 0.996 134 Y CA -0.594 57.499 58.100 -0.012 0.000 1.046 134 Y CB 2.019 40.479 38.460 -0.000 0.000 1.226 134 Y HN 0.560 nan 8.280 nan 0.000 0.445 135 Q N 4.143 123.624 119.800 -0.531 0.000 2.394 135 Q HA 0.414 4.749 4.340 -0.010 0.000 0.273 135 Q C -1.588 173.915 176.000 -0.829 0.000 1.089 135 Q CA -1.088 54.394 55.803 -0.536 0.000 0.812 135 Q CB 2.975 31.513 28.738 -0.334 0.000 1.353 135 Q HN 0.741 nan 8.270 nan 0.000 0.438 136 E N 0.739 120.388 120.200 -0.919 0.000 2.275 136 E HA 0.465 4.809 4.350 -0.010 0.000 0.270 136 E C -1.611 174.633 176.600 -0.593 0.000 0.882 136 E CA -0.314 55.676 56.400 -0.683 0.000 0.758 136 E CB 2.068 31.402 29.700 -0.609 0.000 1.195 136 E HN 0.435 nan 8.360 nan 0.000 0.419 137 T N 3.396 117.706 114.554 -0.406 0.000 2.886 137 T HA 0.546 4.891 4.350 -0.010 0.000 0.292 137 T C -0.789 173.581 174.700 -0.549 0.000 1.012 137 T CA -0.747 61.063 62.100 -0.483 0.000 0.982 137 T CB 1.154 69.817 68.868 -0.342 0.000 1.018 137 T HN 0.338 nan 8.240 nan 0.000 0.451 138 R N 1.555 121.602 120.500 -0.754 0.000 2.686 138 R HA 0.719 5.054 4.340 -0.010 0.000 0.283 138 R C -1.568 174.198 176.300 -0.889 0.000 0.978 138 R CA -0.752 54.964 56.100 -0.640 0.000 0.897 138 R CB 1.724 31.824 30.300 -0.333 0.000 1.192 138 R HN 0.428 nan 8.270 nan 0.000 0.457 139 F N -0.251 119.585 119.950 -0.190 0.000 2.565 139 F HA 0.517 5.039 4.527 -0.009 0.000 0.313 139 F C 0.106 175.561 175.800 -0.575 0.000 1.091 139 F CA -0.801 56.944 58.000 -0.425 0.000 0.915 139 F CB 2.542 41.238 39.000 -0.506 0.000 1.208 139 F HN 0.282 nan 8.300 nan 0.000 0.453 140 S N 2.368 117.683 115.700 -0.642 0.000 2.547 140 S HA 0.692 5.156 4.470 -0.010 0.000 0.281 140 S C -1.705 172.549 174.600 -0.577 0.000 1.118 140 S CA -0.441 57.417 58.200 -0.569 0.000 0.947 140 S CB 0.884 63.611 63.200 -0.788 0.000 1.053 140 S HN 0.580 nan 8.310 nan 0.000 0.482 141 W N 1.528 122.711 121.300 -0.195 0.000 2.975 141 W HA 0.501 5.157 4.660 -0.008 0.000 0.342 141 W C -0.915 175.592 176.519 -0.020 0.000 1.168 141 W CA -0.783 56.520 57.345 -0.071 0.000 1.141 141 W CB 2.064 31.502 29.460 -0.036 0.000 1.445 141 W HN 0.442 nan 8.180 nan 0.000 0.560 142 T N 1.412 116.179 114.554 0.355 0.000 3.031 142 T HA 0.448 4.792 4.350 -0.010 0.000 0.305 142 T C -0.417 174.465 174.700 0.304 0.000 0.985 142 T CA -0.435 61.840 62.100 0.292 0.000 1.008 142 T CB 1.380 70.346 68.868 0.163 0.000 1.005 142 T HN 0.441 nan 8.240 nan 0.000 0.444 143 A N 3.247 126.249 122.820 0.303 0.000 2.320 143 A HA 0.727 5.042 4.320 -0.010 0.000 0.287 143 A C 0.653 178.218 177.584 -0.032 0.000 1.181 143 A CA -0.517 51.568 52.037 0.080 0.000 0.831 143 A CB 0.033 18.892 19.000 -0.235 0.000 1.102 143 A HN 0.844 nan 8.150 nan 0.000 0.513 144 T N 0.014 114.583 114.554 0.026 0.000 2.893 144 T HA 0.749 5.093 4.350 -0.010 0.000 0.291 144 T C 0.674 175.431 174.700 0.096 0.000 1.028 144 T CA 0.260 62.373 62.100 0.022 0.000 0.995 144 T CB 1.302 70.192 68.868 0.037 0.000 1.051 144 T HN 2.508 nan 8.240 nan 0.000 0.470 145 G N 1.708 110.569 108.800 0.103 0.000 2.556 145 G HA2 0.250 4.204 3.960 -0.010 0.000 0.283 145 G HA3 0.250 4.204 3.960 -0.010 0.000 0.283 145 G C 0.856 175.951 174.900 0.325 0.000 1.177 145 G CA 0.917 46.136 45.100 0.197 0.000 0.978 145 G HN 2.785 nan 8.290 nan 0.000 0.554 146 G N -1.929 106.994 108.800 0.205 0.000 2.645 146 G HA2 0.380 4.334 3.960 -0.010 0.000 0.239 146 G HA3 0.380 4.334 3.960 -0.010 0.000 0.239 146 G C 0.472 175.450 174.900 0.130 0.000 1.331 146 G CA 1.650 46.793 45.100 0.072 0.000 0.890 146 G HN 2.889 nan 8.290 nan 0.000 0.572 147 S N -1.470 114.186 115.700 -0.073 0.000 2.911 147 S HA 0.959 5.423 4.470 -0.010 0.000 0.319 147 S C -0.734 173.719 174.600 -0.247 0.000 1.154 147 S CA 0.188 58.259 58.200 -0.214 0.000 0.857 147 S CB 2.297 65.300 63.200 -0.327 0.000 1.279 147 S HN 2.490 nan 8.310 nan 0.000 0.593 148 Y N -1.974 118.025 120.300 -0.503 0.000 2.620 148 Y HA 0.774 5.318 4.550 -0.010 0.000 0.331 148 Y C -1.609 173.966 175.900 -0.543 0.000 1.173 148 Y CA -0.991 56.757 58.100 -0.587 0.000 1.076 148 Y CB 0.894 38.827 38.460 -0.879 0.000 1.336 148 Y HN 0.690 nan 8.280 nan 0.000 0.459 149 S N 2.273 117.813 115.700 -0.266 0.000 2.594 149 S HA 0.653 5.118 4.470 -0.010 0.000 0.296 149 S C -1.810 172.894 174.600 0.173 0.000 1.124 149 S CA -0.709 57.439 58.200 -0.086 0.000 1.011 149 S CB 0.899 64.117 63.200 0.030 0.000 1.016 149 S HN 0.506 nan 8.310 nan 0.000 0.485 150 Y N 1.479 121.938 120.300 0.265 0.000 2.509 150 Y HA 0.536 5.080 4.550 -0.010 0.000 0.341 150 Y C 0.910 176.940 175.900 0.217 0.000 1.038 150 Y CA -1.764 56.470 58.100 0.223 0.000 1.089 150 Y CB 0.672 39.252 38.460 0.201 0.000 1.241 150 Y HN 0.797 nan 8.280 nan 0.000 0.468 151 N N 2.391 121.301 118.700 0.350 0.000 2.758 151 N HA -0.251 4.484 4.740 -0.010 0.000 0.248 151 N C -0.523 175.089 175.510 0.170 0.000 1.076 151 N CA 0.960 54.152 53.050 0.236 0.000 0.696 151 N CB -1.216 37.438 38.487 0.279 0.000 0.979 151 N HN 0.813 nan 8.380 nan 0.000 0.550 152 N N -1.005 117.804 118.700 0.183 0.000 2.721 152 N HA -0.191 4.543 4.740 -0.010 0.000 0.249 152 N C 0.886 176.450 175.510 0.090 0.000 1.072 152 N CA 2.137 55.263 53.050 0.128 0.000 0.710 152 N CB -1.515 37.010 38.487 0.063 0.000 0.993 152 N HN 1.179 nan 8.380 nan 0.000 0.547 153 G N -2.188 106.679 108.800 0.111 0.000 2.132 153 G HA2 -0.202 3.753 3.960 -0.010 0.000 0.234 153 G HA3 -0.202 3.753 3.960 -0.010 0.000 0.234 153 G C 0.881 175.764 174.900 -0.029 0.000 0.989 153 G CA 0.693 45.816 45.100 0.039 0.000 0.676 153 G HN 0.942 nan 8.290 nan 0.000 0.522 154 A N -0.989 121.808 122.820 -0.038 0.000 2.167 154 A HA 0.532 4.846 4.320 -0.010 0.000 0.214 154 A C 0.625 177.866 177.584 -0.571 0.000 1.151 154 A CA 1.151 53.036 52.037 -0.254 0.000 0.735 154 A CB -0.008 18.856 19.000 -0.226 0.000 0.802 154 A HN 0.935 nan 8.150 nan 0.000 0.467 155 Y N -0.791 119.555 120.300 0.077 0.000 2.520 155 Y HA 0.314 4.858 4.550 -0.010 0.000 0.339 155 Y C 0.477 176.392 175.900 0.025 0.000 1.113 155 Y CA -0.741 57.413 58.100 0.090 0.000 1.255 155 Y CB 0.472 39.036 38.460 0.174 0.000 1.099 155 Y HN -0.005 nan 8.280 nan 0.000 0.628 156 T N 0.776 115.297 114.554 -0.055 0.000 2.816 156 T HA 0.765 5.109 4.350 -0.010 0.000 0.282 156 T C 0.418 174.721 174.700 -0.663 0.000 0.993 156 T CA 0.787 62.674 62.100 -0.355 0.000 0.994 156 T CB 0.820 69.537 68.868 -0.251 0.000 1.025 156 T HN 0.931 nan 8.240 nan 0.000 0.529 157 G N 1.576 109.683 108.800 -1.154 0.000 2.359 157 G HA2 0.179 4.133 3.960 -0.010 0.000 0.293 157 G HA3 0.179 4.133 3.960 -0.010 0.000 0.293 157 G C -1.776 172.510 174.900 -1.024 0.000 1.300 157 G CA -0.996 43.511 45.100 -0.988 0.000 0.888 157 G HN 0.765 nan 8.290 nan 0.000 0.541 158 N N -0.824 117.608 118.700 -0.446 0.000 2.370 158 N HA 0.691 5.425 4.740 -0.010 0.000 0.303 158 N C -0.832 174.614 175.510 -0.107 0.000 1.103 158 N CA -0.625 52.281 53.050 -0.239 0.000 0.848 158 N CB 1.719 40.137 38.487 -0.115 0.000 1.235 158 N HN 0.312 nan 8.380 nan 0.000 0.496 159 F N 0.911 120.929 119.950 0.114 0.000 2.370 159 F HA 0.359 4.880 4.527 -0.010 0.000 0.324 159 F C -1.600 174.241 175.800 0.069 0.000 1.116 159 F CA -1.932 56.139 58.000 0.119 0.000 1.123 159 F CB 0.534 39.614 39.000 0.134 0.000 1.238 159 F HN 0.243 nan 8.300 nan 0.000 0.536 160 P HA -0.024 nan 4.420 nan 0.000 0.260 160 P C -0.884 176.493 177.300 0.128 0.000 1.207 160 P CA -0.167 63.024 63.100 0.152 0.000 0.780 160 P CB 0.239 32.017 31.700 0.130 0.000 0.789 161 K N 3.387 123.843 120.400 0.094 0.000 2.401 161 K HA 0.079 4.393 4.320 -0.010 0.000 0.267 161 K C 1.437 178.071 176.600 0.057 0.000 1.140 161 K CA 1.628 57.958 56.287 0.073 0.000 1.199 161 K CB -0.989 31.541 32.500 0.049 0.000 0.822 161 K HN 0.735 nan 8.250 nan 0.000 0.488 162 G N 1.993 110.827 108.800 0.056 0.000 2.199 162 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.254 162 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.254 162 G C 0.015 174.923 174.900 0.014 0.000 0.982 162 G CA 0.018 45.139 45.100 0.034 0.000 0.632 162 G HN 0.561 nan 8.290 nan 0.000 0.529 163 V N 1.771 121.698 119.914 0.022 0.000 2.585 163 V HA 0.243 4.358 4.120 -0.010 0.000 0.296 163 V C 1.460 177.528 176.094 -0.044 0.000 1.035 163 V CA -0.148 62.148 62.300 -0.007 0.000 1.084 163 V CB 0.828 32.667 31.823 0.028 0.000 0.953 163 V HN 0.437 nan 8.190 nan 0.000 0.483 164 R N 3.290 123.727 120.500 -0.104 0.000 2.486 164 R HA 0.068 4.403 4.340 -0.010 0.000 0.303 164 R C 0.548 176.830 176.300 -0.029 0.000 0.958 164 R CA -0.093 55.916 56.100 -0.152 0.000 1.077 164 R CB 0.269 30.253 30.300 -0.527 0.000 0.921 164 R HN 0.633 nan 8.270 nan 0.000 0.406 165 V N 4.241 124.143 119.914 -0.020 0.000 2.735 165 V HA 0.161 4.276 4.120 -0.010 0.000 0.234 165 V C 0.669 176.713 176.094 -0.082 0.000 1.121 165 V CA 0.770 62.979 62.300 -0.153 0.000 1.160 165 V CB 0.246 31.766 31.823 -0.506 0.000 0.908 165 V HN 0.546 nan 8.190 nan 0.000 0.495 166 I N 0.508 121.015 120.570 -0.104 0.000 2.533 166 I HA 0.612 4.777 4.170 -0.010 0.000 0.290 166 I C 0.009 176.237 176.117 0.185 0.000 1.056 166 I CA -0.185 61.040 61.300 -0.126 0.000 1.057 166 I CB 1.052 38.929 38.000 -0.205 0.000 1.240 166 I HN 0.239 nan 8.210 nan 0.000 0.423 167 G N 4.605 113.452 108.800 0.079 0.000 2.388 167 G HA2 0.578 4.532 3.960 -0.010 0.000 0.330 167 G HA3 0.578 4.532 3.960 -0.010 0.000 0.330 167 G C -2.019 172.928 174.900 0.079 0.000 1.142 167 G CA -0.322 44.878 45.100 0.167 0.000 0.908 167 G HN 0.495 nan 8.290 nan 0.000 0.473 168 Y N 2.281 122.459 120.300 -0.204 0.000 2.442 168 Y HA 0.452 4.997 4.550 -0.009 0.000 0.330 168 Y C -0.812 175.002 175.900 -0.143 0.000 1.100 168 Y CA -1.255 56.640 58.100 -0.342 0.000 1.034 168 Y CB 1.759 39.600 38.460 -1.031 0.000 1.285 168 Y HN 0.734 nan 8.280 nan 0.000 0.440 169 N N 4.919 123.221 118.700 -0.664 0.000 2.242 169 N HA 0.496 5.230 4.740 -0.010 0.000 0.292 169 N C -1.792 173.346 175.510 -0.620 0.000 1.125 169 N CA -0.906 51.863 53.050 -0.467 0.000 0.783 169 N CB 2.946 41.275 38.487 -0.263 0.000 1.558 169 N HN 0.728 nan 8.380 nan 0.000 0.472 170 Q N 0.494 120.095 119.800 -0.331 0.000 2.423 170 Q HA 0.487 4.821 4.340 -0.010 0.000 0.278 170 Q C -1.201 174.571 176.000 -0.380 0.000 1.097 170 Q CA -0.823 54.771 55.803 -0.348 0.000 0.809 170 Q CB 3.144 31.820 28.738 -0.102 0.000 1.391 170 Q HN 0.440 nan 8.270 nan 0.000 0.428 171 R N 1.631 121.801 120.500 -0.550 0.000 2.574 171 R HA 0.477 4.811 4.340 -0.010 0.000 0.288 171 R C -1.783 174.136 176.300 -0.635 0.000 1.004 171 R CA -0.461 55.363 56.100 -0.460 0.000 0.895 171 R CB 1.099 31.245 30.300 -0.256 0.000 1.191 171 R HN 0.521 nan 8.270 nan 0.000 0.444 172 F N 1.538 121.354 119.950 -0.223 0.000 2.500 172 F HA 0.348 4.869 4.527 -0.010 0.000 0.349 172 F C -0.061 175.626 175.800 -0.188 0.000 1.127 172 F CA -0.484 57.384 58.000 -0.220 0.000 0.998 172 F CB 2.148 40.784 39.000 -0.607 0.000 1.237 172 F HN 0.222 nan 8.300 nan 0.000 0.439 173 S N 5.146 120.874 115.700 0.047 0.000 2.509 173 S HA 0.938 5.403 4.470 -0.010 0.000 0.297 173 S C -0.504 174.051 174.600 -0.076 0.000 1.118 173 S CA -0.800 57.344 58.200 -0.094 0.000 1.074 173 S CB 1.728 64.961 63.200 0.055 0.000 1.038 173 S HN 0.625 nan 8.310 nan 0.000 0.498 174 M N -0.051 119.322 119.600 -0.378 0.000 2.389 174 M HA 0.491 4.965 4.480 -0.010 0.000 0.291 174 M C -3.491 172.720 176.300 -0.149 0.000 1.128 174 M CA -1.720 53.509 55.300 -0.119 0.000 0.942 174 M CB 1.661 34.228 32.600 -0.056 0.000 1.783 174 M HN 0.200 nan 8.290 nan 0.000 0.501 175 P HA 0.482 nan 4.420 nan 0.000 0.284 175 P C -1.894 175.591 177.300 0.309 0.000 1.253 175 P CA -0.094 63.126 63.100 0.201 0.000 0.800 175 P CB 0.394 32.169 31.700 0.125 0.000 0.961 176 Y N 1.412 121.781 120.300 0.116 0.000 2.638 176 Y HA 0.822 5.367 4.550 -0.009 0.000 0.339 176 Y C -1.268 174.639 175.900 0.011 0.000 1.084 176 Y CA -1.391 56.771 58.100 0.104 0.000 1.068 176 Y CB 1.121 39.547 38.460 -0.057 0.000 1.294 176 Y HN 0.110 nan 8.280 nan 0.000 0.480 177 I N 0.697 121.303 120.570 0.060 0.000 3.074 177 I HA 0.901 5.065 4.170 -0.010 0.000 0.310 177 I C -0.044 175.759 176.117 -0.524 0.000 1.153 177 I CA -0.727 60.469 61.300 -0.174 0.000 0.993 177 I CB 1.793 39.741 38.000 -0.088 0.000 1.237 177 I HN 1.063 nan 8.210 nan 0.000 0.443 178 G N 2.487 111.077 108.800 -0.350 0.000 2.451 178 G HA2 0.485 4.439 3.960 -0.010 0.000 0.292 178 G HA3 0.485 4.439 3.960 -0.010 0.000 0.292 178 G C -2.070 172.838 174.900 0.013 0.000 1.427 178 G CA -0.630 44.289 45.100 -0.301 0.000 0.792 178 G HN 0.244 nan 8.290 nan 0.000 0.498 179 L N 0.490 121.824 121.223 0.185 0.000 2.322 179 L HA 0.830 5.164 4.340 -0.010 0.000 0.279 179 L C 0.525 177.504 176.870 0.182 0.000 1.036 179 L CA -0.702 54.260 54.840 0.204 0.000 0.807 179 L CB 1.016 43.249 42.059 0.290 0.000 1.226 179 L HN 0.975 nan 8.230 nan 0.000 0.433 180 A N 1.629 124.534 122.820 0.143 0.000 2.371 180 A HA 0.881 5.196 4.320 -0.010 0.000 0.311 180 A C -0.163 177.622 177.584 0.334 0.000 1.068 180 A CA -0.284 51.862 52.037 0.182 0.000 0.744 180 A CB 1.866 20.865 19.000 -0.002 0.000 1.239 180 A HN 0.780 nan 8.150 nan 0.000 0.435 181 G N 0.105 109.119 108.800 0.356 0.000 2.563 181 G HA2 0.608 4.562 3.960 -0.010 0.000 0.302 181 G HA3 0.608 4.562 3.960 -0.010 0.000 0.302 181 G C -1.214 173.878 174.900 0.321 0.000 1.301 181 G CA -0.376 44.940 45.100 0.361 0.000 0.965 181 G HN 0.816 nan 8.290 nan 0.000 0.480 182 Q N -0.104 119.837 119.800 0.234 0.000 2.345 182 Q HA 0.502 4.837 4.340 -0.010 0.000 0.275 182 Q C -2.307 173.764 176.000 0.119 0.000 1.063 182 Q CA -0.924 54.941 55.803 0.102 0.000 0.819 182 Q CB 2.977 31.666 28.738 -0.082 0.000 1.356 182 Q HN 0.571 nan 8.270 nan 0.000 0.418 183 Y N 3.059 123.288 120.300 -0.118 0.000 2.346 183 Y HA 0.553 5.097 4.550 -0.009 0.000 0.332 183 Y C -1.457 174.285 175.900 -0.264 0.000 0.985 183 Y CA -0.552 57.392 58.100 -0.260 0.000 1.112 183 Y CB 1.402 39.763 38.460 -0.166 0.000 1.170 183 Y HN 0.714 nan 8.280 nan 0.000 0.447 184 R N 4.585 124.747 120.500 -0.563 0.000 2.875 184 R HA 0.839 5.173 4.340 -0.010 0.000 0.251 184 R C -1.643 174.275 176.300 -0.638 0.000 1.123 184 R CA -1.198 54.566 56.100 -0.559 0.000 1.064 184 R CB 2.184 32.292 30.300 -0.320 0.000 1.205 184 R HN 0.812 nan 8.270 nan 0.000 0.503 185 I N 1.590 121.950 120.570 -0.349 0.000 2.786 185 I HA -0.004 4.160 4.170 -0.010 0.000 0.277 185 I C -1.081 175.001 176.117 -0.059 0.000 1.589 185 I CA 0.029 61.213 61.300 -0.193 0.000 1.212 185 I CB 0.070 37.943 38.000 -0.212 0.000 1.607 185 I HN 1.012 nan 8.210 nan 0.000 0.409 186 N N 4.065 122.740 118.700 -0.041 0.000 1.192 186 N HA -0.301 4.433 4.740 -0.010 0.000 0.127 186 N C -0.378 175.144 175.510 0.020 0.000 0.811 186 N CA 1.786 54.837 53.050 0.002 0.000 0.897 186 N CB -0.682 37.836 38.487 0.052 0.000 1.110 186 N HN 0.872 nan 8.380 nan 0.000 0.573 187 D N 0.518 120.998 120.400 0.132 0.000 2.370 187 D HA 0.149 4.783 4.640 -0.010 0.000 0.230 187 D C -0.522 175.964 176.300 0.311 0.000 1.143 187 D CA 0.100 54.251 54.000 0.251 0.000 0.834 187 D CB -0.519 40.467 40.800 0.309 0.000 0.944 187 D HN 0.337 nan 8.370 nan 0.000 0.504 188 F N 1.140 121.050 119.950 -0.066 0.000 2.469 188 F HA 0.511 5.032 4.527 -0.010 0.000 0.332 188 F C -0.726 174.932 175.800 -0.235 0.000 1.103 188 F CA -1.135 56.657 58.000 -0.346 0.000 0.979 188 F CB 1.779 40.480 39.000 -0.498 0.000 1.137 188 F HN -0.128 nan 8.300 nan 0.000 0.463 189 E N 7.027 126.574 120.200 -1.089 0.000 2.263 189 E HA 0.446 4.790 4.350 -0.010 0.000 0.268 189 E C -2.273 173.624 176.600 -1.171 0.000 0.884 189 E CA -0.884 54.978 56.400 -0.897 0.000 0.766 189 E CB 2.096 31.641 29.700 -0.258 0.000 1.196 189 E HN 0.846 nan 8.360 nan 0.000 0.416 190 L N 4.464 125.145 121.223 -0.903 0.000 2.365 190 L HA 0.582 4.916 4.340 -0.010 0.000 0.273 190 L C -1.433 175.367 176.870 -0.117 0.000 1.000 190 L CA -0.486 54.103 54.840 -0.418 0.000 0.819 190 L CB 1.507 43.523 42.059 -0.072 0.000 1.284 190 L HN 0.483 nan 8.230 nan 0.000 0.418 191 N N 4.433 123.111 118.700 -0.036 0.000 2.399 191 N HA 0.651 5.385 4.740 -0.010 0.000 0.280 191 N C -1.262 174.318 175.510 0.118 0.000 1.008 191 N CA -0.458 52.623 53.050 0.052 0.000 0.894 191 N CB 2.207 40.707 38.487 0.022 0.000 1.273 191 N HN 0.697 nan 8.380 nan 0.000 0.486 192 A N 2.058 124.979 122.820 0.168 0.000 2.340 192 A HA 0.801 5.115 4.320 -0.010 0.000 0.331 192 A C -1.130 176.580 177.584 0.209 0.000 1.140 192 A CA -0.488 51.663 52.037 0.191 0.000 0.801 192 A CB 1.259 20.377 19.000 0.197 0.000 1.234 192 A HN 0.526 nan 8.150 nan 0.000 0.469 193 L N 1.291 122.643 121.223 0.215 0.000 2.526 193 L HA 0.694 5.029 4.340 -0.010 0.000 0.263 193 L C -1.887 175.147 176.870 0.273 0.000 0.943 193 L CA -0.312 54.654 54.840 0.210 0.000 0.859 193 L CB 1.749 43.893 42.059 0.143 0.000 1.313 193 L HN 0.680 nan 8.230 nan 0.000 0.406 194 F N 4.448 124.480 119.950 0.137 0.000 2.493 194 F HA 0.721 5.242 4.527 -0.010 0.000 0.329 194 F C -0.733 175.158 175.800 0.152 0.000 1.126 194 F CA -0.310 57.790 58.000 0.166 0.000 0.937 194 F CB 1.294 40.416 39.000 0.205 0.000 1.146 194 F HN 0.461 nan 8.300 nan 0.000 0.442 195 K N 6.217 126.201 120.400 -0.693 0.000 2.328 195 K HA 0.737 5.051 4.320 -0.010 0.000 0.246 195 K C -1.597 174.671 176.600 -0.553 0.000 0.955 195 K CA -0.708 55.248 56.287 -0.552 0.000 0.817 195 K CB 2.415 34.682 32.500 -0.388 0.000 1.208 195 K HN 0.574 nan 8.250 nan 0.000 0.432 196 F N -2.143 117.706 119.950 -0.169 0.000 2.713 196 F HA 0.713 5.234 4.527 -0.009 0.000 0.311 196 F C -0.920 174.956 175.800 0.127 0.000 1.141 196 F CA -0.981 56.976 58.000 -0.071 0.000 0.939 196 F CB 1.847 40.750 39.000 -0.163 0.000 1.325 196 F HN 0.377 nan 8.300 nan 0.000 0.453 197 S N 0.063 115.923 115.700 0.266 0.000 2.548 197 S HA 0.405 4.870 4.470 -0.010 0.000 0.278 197 S C -1.557 172.809 174.600 -0.390 0.000 1.150 197 S CA -0.563 57.601 58.200 -0.060 0.000 0.907 197 S CB 1.621 64.931 63.200 0.184 0.000 1.108 197 S HN 0.713 nan 8.310 nan 0.000 0.459 198 D N 2.171 121.812 120.400 -1.264 0.000 2.395 198 D HA 0.295 4.929 4.640 -0.010 0.000 0.213 198 D C -0.157 175.684 176.300 -0.765 0.000 1.110 198 D CA 0.232 53.641 54.000 -0.985 0.000 0.835 198 D CB 0.293 40.481 40.800 -1.019 0.000 0.965 198 D HN 0.607 nan 8.370 nan 0.000 0.505 199 W N 1.501 122.887 121.300 0.142 0.000 2.145 199 W HA 0.325 4.981 4.660 -0.007 0.000 0.370 199 W C -0.389 176.202 176.519 0.121 0.000 0.850 199 W CA -0.595 56.821 57.345 0.119 0.000 2.615 199 W CB -0.347 29.177 29.460 0.107 0.000 1.376 199 W HN -0.319 nan 8.180 nan 0.000 0.654 200 V N 2.357 122.415 119.914 0.241 0.000 2.740 200 V HA 0.106 4.220 4.120 -0.010 0.000 0.303 200 V C 0.682 176.911 176.094 0.226 0.000 1.054 200 V CA 0.232 62.679 62.300 0.244 0.000 1.106 200 V CB 0.552 32.548 31.823 0.288 0.000 0.957 200 V HN 0.083 nan 8.190 nan 0.000 0.486 201 R N 2.886 123.511 120.500 0.209 0.000 2.360 201 R HA 0.699 5.033 4.340 -0.010 0.000 0.318 201 R C -0.494 175.863 176.300 0.096 0.000 0.950 201 R CA -0.290 55.892 56.100 0.137 0.000 0.837 201 R CB 1.801 32.205 30.300 0.174 0.000 1.165 201 R HN 0.852 nan 8.270 nan 0.000 0.458 202 A N 2.931 125.729 122.820 -0.036 0.000 2.337 202 A HA 0.644 4.958 4.320 -0.010 0.000 0.329 202 A C -1.166 176.186 177.584 -0.387 0.000 1.146 202 A CA -0.630 51.321 52.037 -0.144 0.000 0.800 202 A CB 0.815 19.832 19.000 0.029 0.000 1.220 202 A HN 0.773 nan 8.150 nan 0.000 0.472 203 H N 0.243 119.155 119.070 -0.264 0.000 2.821 203 H HA 0.640 5.190 4.556 -0.009 0.000 0.373 203 H C -1.185 173.989 175.328 -0.256 0.000 1.165 203 H CA -0.409 55.530 56.048 -0.182 0.000 1.154 203 H CB 1.962 31.634 29.762 -0.150 0.000 1.765 203 H HN 0.827 nan 8.280 nan 0.000 0.549 204 D N 0.575 120.945 120.400 -0.050 0.000 2.602 204 D HA 0.303 4.938 4.640 -0.010 0.000 0.236 204 D C -0.974 175.277 176.300 -0.083 0.000 1.209 204 D CA -0.891 53.010 54.000 -0.166 0.000 0.831 204 D CB 1.431 42.142 40.800 -0.149 0.000 1.478 204 D HN 0.399 nan 8.370 nan 0.000 0.438 205 N N 0.489 119.076 118.700 -0.189 0.000 2.249 205 N HA 0.331 5.065 4.740 -0.010 0.000 0.296 205 N C -1.934 173.593 175.510 0.029 0.000 1.051 205 N CA -0.448 52.575 53.050 -0.046 0.000 0.815 205 N CB 2.290 40.733 38.487 -0.073 0.000 1.487 205 N HN 0.533 nan 8.380 nan 0.000 0.475 206 D N 1.584 122.108 120.400 0.206 0.000 2.620 206 D HA 0.177 4.811 4.640 -0.010 0.000 0.252 206 D C -1.095 175.329 176.300 0.208 0.000 1.207 206 D CA -0.087 54.126 54.000 0.356 0.000 0.884 206 D CB 1.481 42.655 40.800 0.625 0.000 1.262 206 D HN 0.325 nan 8.370 nan 0.000 0.552 207 E N 2.591 122.777 120.200 -0.024 0.000 2.113 207 E HA 0.166 4.510 4.350 -0.010 0.000 0.273 207 E C -0.830 175.503 176.600 -0.445 0.000 0.924 207 E CA -0.759 55.442 56.400 -0.332 0.000 0.764 207 E CB 1.152 30.464 29.700 -0.648 0.000 1.104 207 E HN 0.402 nan 8.360 nan 0.000 0.406 208 H N 2.507 121.406 119.070 -0.285 0.000 2.820 208 H HA 0.110 4.660 4.556 -0.010 0.000 0.278 208 H C 0.118 175.324 175.328 -0.203 0.000 1.142 208 H CA 0.010 55.960 56.048 -0.163 0.000 1.346 208 H CB 0.155 29.965 29.762 0.079 0.000 1.438 208 H HN 0.571 nan 8.280 nan 0.000 0.473 209 Y N 1.298 121.620 120.300 0.038 0.000 2.457 209 Y HA -0.069 4.475 4.550 -0.009 0.000 0.292 209 Y C 1.790 177.703 175.900 0.021 0.000 1.125 209 Y CA 0.502 58.611 58.100 0.015 0.000 1.254 209 Y CB 0.039 38.491 38.460 -0.013 0.000 1.012 209 Y HN 0.519 nan 8.280 nan 0.000 0.555 210 M N -0.596 119.101 119.600 0.163 0.000 2.541 210 M HA 0.022 4.496 4.480 -0.010 0.000 0.252 210 M C 1.125 177.485 176.300 0.101 0.000 1.125 210 M CA 0.743 56.113 55.300 0.116 0.000 1.091 210 M CB 0.336 32.993 32.600 0.095 0.000 1.420 210 M HN 0.075 nan 8.290 nan 0.000 0.486 211 R N -0.361 120.208 120.500 0.114 0.000 2.335 211 R HA 0.128 4.463 4.340 -0.010 0.000 0.210 211 R C -0.349 175.971 176.300 0.032 0.000 0.892 211 R CA 0.225 56.373 56.100 0.079 0.000 1.048 211 R CB -0.332 30.031 30.300 0.105 0.000 1.067 211 R HN 0.201 nan 8.270 nan 0.000 0.524 212 D N 1.242 121.660 120.400 0.031 0.000 2.699 212 D HA -0.170 4.465 4.640 -0.010 0.000 0.239 212 D C -0.669 175.581 176.300 -0.084 0.000 1.136 212 D CA 0.889 54.884 54.000 -0.008 0.000 0.668 212 D CB -1.174 39.629 40.800 0.005 0.000 1.060 212 D HN 0.233 nan 8.370 nan 0.000 0.429 213 L N -0.226 120.899 121.223 -0.162 0.000 2.408 213 L HA 0.454 4.788 4.340 -0.010 0.000 0.268 213 L C 0.517 177.034 176.870 -0.589 0.000 0.986 213 L CA -0.617 53.995 54.840 -0.381 0.000 0.820 213 L CB 2.359 44.142 42.059 -0.460 0.000 1.303 213 L HN -0.207 nan 8.230 nan 0.000 0.411 214 T N 1.026 115.198 114.554 -0.636 0.000 2.945 214 T HA 0.727 5.071 4.350 -0.010 0.000 0.286 214 T C -0.928 173.273 174.700 -0.832 0.000 1.025 214 T CA -0.398 61.365 62.100 -0.561 0.000 1.039 214 T CB 1.383 70.098 68.868 -0.255 0.000 1.068 214 T HN 0.125 nan 8.240 nan 0.000 0.497 215 F N 0.805 120.762 119.950 0.012 0.000 2.547 215 F HA 0.531 5.053 4.527 -0.008 0.000 0.316 215 F C 0.453 176.272 175.800 0.033 0.000 1.121 215 F CA -1.050 56.965 58.000 0.024 0.000 0.911 215 F CB 1.690 40.716 39.000 0.043 0.000 1.179 215 F HN 0.106 nan 8.300 nan 0.000 0.443 216 R N 2.109 122.734 120.500 0.208 0.000 2.360 216 R HA 0.478 4.812 4.340 -0.010 0.000 0.318 216 R C -1.219 175.159 176.300 0.129 0.000 0.950 216 R CA -0.751 55.428 56.100 0.131 0.000 0.837 216 R CB 1.802 32.152 30.300 0.082 0.000 1.165 216 R HN 0.640 nan 8.270 nan 0.000 0.458 217 E N 2.179 122.447 120.200 0.112 0.000 2.176 217 E HA 0.271 4.615 4.350 -0.010 0.000 0.267 217 E C -0.969 175.645 176.600 0.023 0.000 0.893 217 E CA -0.554 55.895 56.400 0.081 0.000 0.761 217 E CB 2.151 31.913 29.700 0.103 0.000 1.133 217 E HN 0.268 nan 8.360 nan 0.000 0.409 218 K N 1.820 122.205 120.400 -0.024 0.000 2.541 218 K HA 0.549 4.864 4.320 -0.010 0.000 0.250 218 K C -1.240 175.263 176.600 -0.162 0.000 0.950 218 K CA -0.411 55.763 56.287 -0.189 0.000 0.805 218 K CB 1.547 33.980 32.500 -0.111 0.000 1.166 218 K HN 0.429 nan 8.250 nan 0.000 0.430 219 T N 2.007 116.425 114.554 -0.228 0.000 2.841 219 T HA 0.456 4.800 4.350 -0.010 0.000 0.283 219 T C -1.265 173.401 174.700 -0.058 0.000 1.000 219 T CA -0.630 61.425 62.100 -0.074 0.000 0.977 219 T CB 1.420 70.294 68.868 0.011 0.000 0.979 219 T HN 0.700 nan 8.240 nan 0.000 0.446 220 S N 0.997 116.708 115.700 0.018 0.000 2.536 220 S HA 0.744 5.208 4.470 -0.010 0.000 0.287 220 S C 0.730 175.391 174.600 0.102 0.000 1.101 220 S CA -0.123 58.119 58.200 0.070 0.000 0.950 220 S CB 1.666 64.911 63.200 0.075 0.000 1.056 220 S HN 1.399 nan 8.310 nan 0.000 0.481 221 G N 1.246 110.130 108.800 0.141 0.000 2.141 221 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.231 221 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.231 221 G C 0.155 175.113 174.900 0.097 0.000 0.984 221 G CA -0.086 45.095 45.100 0.134 0.000 0.660 221 G HN 1.646 nan 8.290 nan 0.000 0.525 222 S N 0.212 115.986 115.700 0.124 0.000 2.600 222 S HA 0.753 5.218 4.470 -0.010 0.000 0.265 222 S C 0.524 175.183 174.600 0.098 0.000 1.325 222 S CA -0.491 57.786 58.200 0.128 0.000 1.002 222 S CB 1.528 64.848 63.200 0.201 0.000 0.921 222 S HN 0.529 nan 8.310 nan 0.000 0.554 223 R N 0.483 121.036 120.500 0.088 0.000 2.668 223 R HA 0.528 4.862 4.340 -0.010 0.000 0.279 223 R C -1.151 175.223 176.300 0.125 0.000 0.976 223 R CA -0.598 55.533 56.100 0.052 0.000 0.978 223 R CB 0.968 31.280 30.300 0.020 0.000 1.133 223 R HN 0.903 nan 8.270 nan 0.000 0.484 224 Y N 1.274 121.537 120.300 -0.062 0.000 2.513 224 Y HA 0.485 5.030 4.550 -0.009 0.000 0.340 224 Y C -1.864 174.000 175.900 -0.061 0.000 1.055 224 Y CA -1.163 56.831 58.100 -0.177 0.000 1.020 224 Y CB 1.729 39.970 38.460 -0.364 0.000 1.301 224 Y HN 0.669 nan 8.280 nan 0.000 0.453 225 Y N 2.601 122.101 120.300 -1.334 0.000 2.534 225 Y HA 0.993 5.537 4.550 -0.011 0.000 0.345 225 Y C -0.809 174.336 175.900 -1.257 0.000 1.031 225 Y CA -0.996 56.412 58.100 -1.153 0.000 1.022 225 Y CB 1.894 40.155 38.460 -0.332 0.000 1.292 225 Y HN 0.914 nan 8.280 nan 0.000 0.459 226 G N 0.425 108.773 108.800 -0.754 0.000 2.660 226 G HA2 0.514 4.468 3.960 -0.010 0.000 0.290 226 G HA3 0.514 4.468 3.960 -0.010 0.000 0.290 226 G C -1.909 172.972 174.900 -0.032 0.000 1.432 226 G CA -0.707 44.161 45.100 -0.386 0.000 0.807 226 G HN 0.824 nan 8.290 nan 0.000 0.485 227 T N -1.308 113.324 114.554 0.131 0.000 2.909 227 T HA 0.650 4.995 4.350 -0.010 0.000 0.299 227 T C -1.380 173.387 174.700 0.113 0.000 1.073 227 T CA -0.394 61.835 62.100 0.216 0.000 0.999 227 T CB 1.776 70.872 68.868 0.381 0.000 1.098 227 T HN 0.860 nan 8.240 nan 0.000 0.477 228 V N 5.562 125.551 119.914 0.126 0.000 2.525 228 V HA 0.676 4.790 4.120 -0.010 0.000 0.299 228 V C -0.445 175.743 176.094 0.157 0.000 1.034 228 V CA -0.824 61.534 62.300 0.097 0.000 0.863 228 V CB 1.386 33.249 31.823 0.067 0.000 0.999 228 V HN 0.897 nan 8.190 nan 0.000 0.423 229 I N 5.307 125.992 120.570 0.192 0.000 2.686 229 I HA 0.678 4.842 4.170 -0.010 0.000 0.295 229 I C -1.435 174.793 176.117 0.185 0.000 1.114 229 I CA -0.295 61.126 61.300 0.201 0.000 1.038 229 I CB 2.232 40.384 38.000 0.253 0.000 1.238 229 I HN 0.963 nan 8.210 nan 0.000 0.420 230 N N 5.679 124.454 118.700 0.125 0.000 2.591 230 N HA 0.745 5.479 4.740 -0.010 0.000 0.263 230 N C -2.047 173.500 175.510 0.062 0.000 1.308 230 N CA -0.775 52.342 53.050 0.113 0.000 0.837 230 N CB 2.409 40.915 38.487 0.032 0.000 1.548 230 N HN 0.625 nan 8.380 nan 0.000 0.493 231 A N 0.253 123.142 122.820 0.114 0.000 2.393 231 A HA 0.891 5.205 4.320 -0.010 0.000 0.306 231 A C -0.452 177.180 177.584 0.080 0.000 1.050 231 A CA -0.337 51.739 52.037 0.065 0.000 0.724 231 A CB 1.684 20.866 19.000 0.303 0.000 1.248 231 A HN 0.951 nan 8.150 nan 0.000 0.424 232 G N -0.280 108.428 108.800 -0.154 0.000 2.695 232 G HA2 0.616 4.570 3.960 -0.010 0.000 0.290 232 G HA3 0.616 4.570 3.960 -0.010 0.000 0.290 232 G C -2.003 172.771 174.900 -0.209 0.000 1.410 232 G CA -0.438 44.631 45.100 -0.052 0.000 0.844 232 G HN 0.530 nan 8.290 nan 0.000 0.478 233 Y N -0.614 119.693 120.300 0.013 0.000 2.391 233 Y HA 0.411 4.955 4.550 -0.010 0.000 0.341 233 Y C -0.794 175.066 175.900 -0.066 0.000 0.965 233 Y CA -0.543 57.591 58.100 0.056 0.000 1.067 233 Y CB 2.303 40.831 38.460 0.113 0.000 1.199 233 Y HN 0.484 nan 8.280 nan 0.000 0.450 234 Y N 3.357 123.761 120.300 0.173 0.000 2.640 234 Y HA 0.110 4.654 4.550 -0.010 0.000 0.355 234 Y C 1.358 177.327 175.900 0.116 0.000 1.088 234 Y CA -0.358 57.802 58.100 0.100 0.000 1.443 234 Y CB 0.394 38.873 38.460 0.032 0.000 1.224 234 Y HN 0.596 nan 8.280 nan 0.000 0.516 235 V N -0.090 119.933 119.914 0.181 0.000 2.667 235 V HA -0.030 4.084 4.120 -0.010 0.000 0.252 235 V C 0.848 177.019 176.094 0.129 0.000 1.065 235 V CA 1.430 63.810 62.300 0.132 0.000 1.083 235 V CB -0.595 31.280 31.823 0.086 0.000 0.692 235 V HN 0.680 nan 8.190 nan 0.000 0.468 236 T N -4.784 109.864 114.554 0.156 0.000 2.864 236 T HA 0.590 4.934 4.350 -0.010 0.000 0.289 236 T C -2.538 172.259 174.700 0.161 0.000 1.082 236 T CA -1.407 60.773 62.100 0.134 0.000 1.009 236 T CB 1.594 70.533 68.868 0.118 0.000 1.234 236 T HN 0.002 nan 8.240 nan 0.000 0.526 237 P HA 0.085 nan 4.420 nan 0.000 0.225 237 P C 0.758 178.057 177.300 -0.001 0.000 1.148 237 P CA 0.769 63.871 63.100 0.005 0.000 0.779 237 P CB 0.052 31.733 31.700 -0.031 0.000 0.780 238 N N -1.576 117.126 118.700 0.004 0.000 2.184 238 N HA 0.202 4.936 4.740 -0.010 0.000 0.206 238 N C 0.165 175.571 175.510 -0.174 0.000 1.151 238 N CA 0.078 53.001 53.050 -0.212 0.000 0.878 238 N CB 1.065 39.269 38.487 -0.472 0.000 1.014 238 N HN 0.002 nan 8.380 nan 0.000 0.512 239 A N 0.937 123.817 122.820 0.100 0.000 2.343 239 A HA 0.498 4.812 4.320 -0.010 0.000 0.308 239 A C -0.557 177.031 177.584 0.006 0.000 1.092 239 A CA -0.584 51.523 52.037 0.116 0.000 0.751 239 A CB 1.793 20.911 19.000 0.196 0.000 1.203 239 A HN -0.013 nan 8.150 nan 0.000 0.452 240 K N 2.930 123.248 120.400 -0.137 0.000 2.413 240 K HA 0.562 4.876 4.320 -0.010 0.000 0.257 240 K C -1.421 175.164 176.600 -0.026 0.000 0.946 240 K CA -0.421 55.666 56.287 -0.332 0.000 0.823 240 K CB 1.619 33.638 32.500 -0.801 0.000 1.109 240 K HN 0.454 nan 8.250 nan 0.000 0.427 241 V N 6.567 126.478 119.914 -0.005 0.000 2.461 241 V HA 0.365 4.479 4.120 -0.010 0.000 0.275 241 V C -0.387 175.752 176.094 0.074 0.000 1.047 241 V CA -0.247 62.049 62.300 -0.007 0.000 0.955 241 V CB -0.076 31.750 31.823 0.006 0.000 0.988 241 V HN 0.661 nan 8.190 nan 0.000 0.471 242 F N 3.266 123.218 119.950 0.005 0.000 2.629 242 F HA 0.980 5.501 4.527 -0.010 0.000 0.316 242 F C -0.258 175.575 175.800 0.055 0.000 1.081 242 F CA -1.209 56.800 58.000 0.016 0.000 0.954 242 F CB 1.697 40.676 39.000 -0.035 0.000 1.337 242 F HN 0.526 nan 8.300 nan 0.000 0.474 243 A N 1.229 124.246 122.820 0.329 0.000 2.380 243 A HA 0.748 5.062 4.320 -0.010 0.000 0.315 243 A C -1.341 176.480 177.584 0.395 0.000 1.101 243 A CA -0.614 51.582 52.037 0.266 0.000 0.771 243 A CB 1.655 20.760 19.000 0.175 0.000 1.287 243 A HN 0.975 nan 8.150 nan 0.000 0.436 244 E N 0.955 121.368 120.200 0.354 0.000 2.304 244 E HA 0.536 4.880 4.350 -0.010 0.000 0.277 244 E C -2.112 174.674 176.600 0.310 0.000 0.898 244 E CA -0.457 56.138 56.400 0.325 0.000 0.764 244 E CB 1.401 31.303 29.700 0.337 0.000 1.216 244 E HN 0.570 nan 8.360 nan 0.000 0.419 245 F N 2.776 122.814 119.950 0.147 0.000 2.480 245 F HA 0.627 5.148 4.527 -0.010 0.000 0.329 245 F C -0.980 174.916 175.800 0.160 0.000 1.091 245 F CA -0.166 57.918 58.000 0.140 0.000 0.972 245 F CB 2.279 41.338 39.000 0.099 0.000 1.150 245 F HN 0.341 nan 8.300 nan 0.000 0.467 246 T N 5.561 119.585 114.554 -0.884 0.000 2.886 246 T HA 0.402 4.746 4.350 -0.010 0.000 0.292 246 T C -2.220 171.990 174.700 -0.818 0.000 1.012 246 T CA -0.366 61.376 62.100 -0.598 0.000 0.982 246 T CB 0.998 69.754 68.868 -0.186 0.000 1.018 246 T HN 0.532 nan 8.240 nan 0.000 0.451 247 Y N 1.372 121.360 120.300 -0.520 0.000 2.477 247 Y HA 0.679 5.223 4.550 -0.011 0.000 0.347 247 Y C -1.005 174.822 175.900 -0.121 0.000 0.981 247 Y CA -0.740 57.224 58.100 -0.227 0.000 1.033 247 Y CB 1.990 40.434 38.460 -0.026 0.000 1.245 247 Y HN 0.578 nan 8.280 nan 0.000 0.455 248 S N 4.649 119.856 115.700 -0.822 0.000 2.668 248 S HA 0.395 4.859 4.470 -0.010 0.000 0.277 248 S C -1.748 172.302 174.600 -0.917 0.000 1.170 248 S CA -0.894 56.902 58.200 -0.673 0.000 0.994 248 S CB 1.305 64.459 63.200 -0.076 0.000 1.051 248 S HN 0.549 nan 8.310 nan 0.000 0.484 249 K N 2.633 122.383 120.400 -1.085 0.000 2.358 249 K HA 0.536 4.850 4.320 -0.010 0.000 0.260 249 K C -1.978 174.286 176.600 -0.560 0.000 0.956 249 K CA -0.355 55.479 56.287 -0.754 0.000 0.834 249 K CB 0.542 32.507 32.500 -0.892 0.000 1.102 249 K HN 0.547 nan 8.250 nan 0.000 0.431 250 Y N 2.633 122.795 120.300 -0.230 0.000 2.331 250 Y HA 0.259 4.803 4.550 -0.010 0.000 0.338 250 Y C 0.072 175.937 175.900 -0.058 0.000 0.976 250 Y CA -0.646 57.360 58.100 -0.157 0.000 1.137 250 Y CB 1.221 39.342 38.460 -0.565 0.000 1.172 250 Y HN 0.549 nan 8.280 nan 0.000 0.478 251 D N 2.585 123.065 120.400 0.134 0.000 2.341 251 D HA -0.018 4.616 4.640 -0.010 0.000 0.245 251 D C -0.067 176.341 176.300 0.180 0.000 1.106 251 D CA -0.291 53.791 54.000 0.136 0.000 0.905 251 D CB 1.062 41.930 40.800 0.113 0.000 1.202 251 D HN 0.621 nan 8.370 nan 0.000 0.426 252 E N 0.620 120.920 120.200 0.165 0.000 2.614 252 E HA 0.155 4.500 4.350 -0.010 0.000 0.245 252 E C -0.040 176.663 176.600 0.171 0.000 1.039 252 E CA -0.218 56.296 56.400 0.191 0.000 0.948 252 E CB 0.306 30.105 29.700 0.164 0.000 0.937 252 E HN 0.435 nan 8.360 nan 0.000 0.498 253 G N 4.465 113.389 108.800 0.206 0.000 2.400 253 G HA2 0.316 4.271 3.960 -0.010 0.000 0.301 253 G HA3 0.316 4.271 3.960 -0.010 0.000 0.301 253 G C -0.773 174.215 174.900 0.146 0.000 1.154 253 G CA -0.585 44.612 45.100 0.162 0.000 0.852 253 G HN 0.466 nan 8.290 nan 0.000 0.511 254 K N 0.244 120.705 120.400 0.103 0.000 2.328 254 K HA 0.792 5.107 4.320 -0.010 0.000 0.246 254 K C -0.090 176.554 176.600 0.074 0.000 0.955 254 K CA -0.723 55.623 56.287 0.099 0.000 0.817 254 K CB 2.617 35.146 32.500 0.048 0.000 1.208 254 K HN 0.768 nan 8.250 nan 0.000 0.432 255 G N -0.063 108.787 108.800 0.083 0.000 2.494 255 G HA2 0.476 4.430 3.960 -0.010 0.000 0.308 255 G HA3 0.476 4.430 3.960 -0.010 0.000 0.308 255 G C -1.046 173.896 174.900 0.071 0.000 1.263 255 G CA -0.475 44.661 45.100 0.061 0.000 0.840 255 G HN 0.632 nan 8.290 nan 0.000 0.479 256 G N -1.078 107.757 108.800 0.059 0.000 2.557 256 G HA2 0.651 4.605 3.960 -0.010 0.000 0.292 256 G HA3 0.651 4.605 3.960 -0.010 0.000 0.292 256 G C 0.002 174.945 174.900 0.072 0.000 1.237 256 G CA 0.575 45.713 45.100 0.063 0.000 0.978 256 G HN 1.447 nan 8.290 nan 0.000 0.498 257 T N -2.350 112.249 114.554 0.076 0.000 2.861 257 T HA 0.583 4.928 4.350 -0.010 0.000 0.287 257 T C -0.600 174.166 174.700 0.109 0.000 1.003 257 T CA -0.705 61.453 62.100 0.096 0.000 0.977 257 T CB 2.037 70.955 68.868 0.082 0.000 0.996 257 T HN 0.549 nan 8.240 nan 0.000 0.448 258 Q N 1.554 121.432 119.800 0.129 0.000 2.256 258 Q HA 0.538 4.872 4.340 -0.010 0.000 0.257 258 Q C -1.154 174.944 176.000 0.164 0.000 0.936 258 Q CA -0.570 55.301 55.803 0.114 0.000 0.903 258 Q CB 1.516 30.299 28.738 0.075 0.000 1.263 258 Q HN 0.810 nan 8.270 nan 0.000 0.440 259 T N 4.273 118.897 114.554 0.118 0.000 2.812 259 T HA 0.523 4.868 4.350 -0.010 0.000 0.282 259 T C -0.839 173.829 174.700 -0.053 0.000 0.990 259 T CA -0.421 61.717 62.100 0.063 0.000 0.960 259 T CB 0.510 69.481 68.868 0.172 0.000 0.948 259 T HN 0.438 nan 8.240 nan 0.000 0.438 260 I N 2.823 123.292 120.570 -0.168 0.000 2.378 260 I HA 0.333 4.497 4.170 -0.010 0.000 0.291 260 I C 0.026 176.043 176.117 -0.167 0.000 0.992 260 I CA -0.755 60.467 61.300 -0.131 0.000 1.154 260 I CB 1.491 39.420 38.000 -0.119 0.000 1.315 260 I HN 0.465 nan 8.210 nan 0.000 0.448 261 D N 5.885 126.224 120.400 -0.100 0.000 2.365 261 D HA 0.121 4.755 4.640 -0.010 0.000 0.237 261 D C 1.031 177.288 176.300 -0.072 0.000 1.190 261 D CA -0.047 53.901 54.000 -0.087 0.000 0.867 261 D CB 0.863 41.633 40.800 -0.049 0.000 1.050 261 D HN 0.294 nan 8.370 nan 0.000 0.491 262 K N 2.695 123.046 120.400 -0.083 0.000 2.113 262 K HA -0.162 4.152 4.320 -0.010 0.000 0.208 262 K C 0.483 177.065 176.600 -0.030 0.000 1.047 262 K CA 0.957 57.210 56.287 -0.056 0.000 0.928 262 K CB -0.215 32.256 32.500 -0.048 0.000 0.716 262 K HN 0.587 nan 8.250 nan 0.000 0.446 263 N N -0.347 118.339 118.700 -0.024 0.000 2.994 263 N HA 0.019 4.753 4.740 -0.010 0.000 0.306 263 N C 0.168 175.670 175.510 -0.013 0.000 1.348 263 N CA 0.175 53.218 53.050 -0.013 0.000 1.109 263 N CB 0.701 39.185 38.487 -0.006 0.000 1.415 263 N HN 0.039 nan 8.380 nan 0.000 0.529 264 S N -3.067 112.623 115.700 -0.016 0.000 1.853 264 S HA 0.187 4.651 4.470 -0.010 0.000 0.218 264 S C 1.313 175.904 174.600 -0.015 0.000 0.823 264 S CA 0.511 58.703 58.200 -0.013 0.000 1.614 264 S CB -0.818 62.374 63.200 -0.013 0.000 1.088 264 S HN 0.811 nan 8.310 nan 0.000 0.475 265 G N 2.066 110.853 108.800 -0.022 0.000 2.708 265 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.229 265 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.229 265 G C -0.208 174.677 174.900 -0.025 0.000 1.236 265 G CA 0.438 45.524 45.100 -0.024 0.000 0.749 265 G HN 0.815 nan 8.290 nan 0.000 0.515 266 D N 1.229 121.617 120.400 -0.019 0.000 2.973 266 D HA 0.359 4.994 4.640 -0.010 0.000 0.214 266 D C 0.493 176.781 176.300 -0.020 0.000 1.079 266 D CA 1.528 55.519 54.000 -0.015 0.000 0.797 266 D CB 0.729 41.523 40.800 -0.011 0.000 1.168 266 D HN 0.511 nan 8.370 nan 0.000 0.515 267 S N 0.689 116.382 115.700 -0.012 0.000 2.600 267 S HA 0.784 5.248 4.470 -0.010 0.000 0.300 267 S C -1.183 173.421 174.600 0.005 0.000 1.087 267 S CA -0.712 57.483 58.200 -0.009 0.000 0.965 267 S CB 1.316 64.513 63.200 -0.006 0.000 1.089 267 S HN 0.151 nan 8.310 nan 0.000 0.496 268 V N 2.533 122.457 119.914 0.017 0.000 2.711 268 V HA 0.486 4.600 4.120 -0.010 0.000 0.304 268 V C -0.743 175.378 176.094 0.045 0.000 1.097 268 V CA -0.669 61.649 62.300 0.029 0.000 0.906 268 V CB 2.183 34.025 31.823 0.032 0.000 1.015 268 V HN 0.896 nan 8.190 nan 0.000 0.427 269 S N 5.031 120.755 115.700 0.041 0.000 2.489 269 S HA 0.779 5.243 4.470 -0.010 0.000 0.291 269 S C -0.571 174.057 174.600 0.047 0.000 1.151 269 S CA -0.376 57.853 58.200 0.048 0.000 1.082 269 S CB 1.426 64.651 63.200 0.041 0.000 1.019 269 S HN 0.455 nan 8.310 nan 0.000 0.492 270 I N 1.731 122.333 120.570 0.054 0.000 2.797 270 I HA 0.559 4.723 4.170 -0.010 0.000 0.307 270 I C 0.828 176.974 176.117 0.048 0.000 1.033 270 I CA -0.395 60.934 61.300 0.049 0.000 1.071 270 I CB 1.527 39.558 38.000 0.052 0.000 1.255 270 I HN 0.710 nan 8.210 nan 0.000 0.445 271 G N 2.036 110.862 108.800 0.043 0.000 2.448 271 G HA2 0.496 4.450 3.960 -0.010 0.000 0.285 271 G HA3 0.496 4.450 3.960 -0.010 0.000 0.285 271 G C 0.166 175.091 174.900 0.043 0.000 1.176 271 G CA -0.387 44.737 45.100 0.039 0.000 0.852 271 G HN 0.940 nan 8.290 nan 0.000 0.530 272 G N 0.456 109.278 108.800 0.037 0.000 2.382 272 G HA2 0.130 4.084 3.960 -0.010 0.000 0.239 272 G HA3 0.130 4.084 3.960 -0.010 0.000 0.239 272 G C 0.200 175.122 174.900 0.035 0.000 0.948 272 G CA 0.790 45.911 45.100 0.035 0.000 0.908 272 G HN 0.977 nan 8.290 nan 0.000 0.415 273 D N -0.402 120.023 120.400 0.043 0.000 2.751 273 D HA -0.192 4.442 4.640 -0.010 0.000 0.233 273 D C 1.212 177.580 176.300 0.113 0.000 1.149 273 D CA 1.450 55.474 54.000 0.041 0.000 0.682 273 D CB -1.452 39.318 40.800 -0.050 0.000 1.068 273 D HN 0.952 nan 8.370 nan 0.000 0.429 274 A N -1.019 121.890 122.820 0.148 0.000 2.345 274 A HA 0.592 4.907 4.320 -0.010 0.000 0.225 274 A C 0.902 178.614 177.584 0.213 0.000 1.243 274 A CA 0.952 53.104 52.037 0.192 0.000 0.875 274 A CB 0.545 19.607 19.000 0.104 0.000 0.929 274 A HN 0.607 nan 8.150 nan 0.000 0.502 275 A N -1.233 121.742 122.820 0.257 0.000 2.549 275 A HA 0.711 5.026 4.320 -0.010 0.000 0.297 275 A C -0.122 177.625 177.584 0.271 0.000 1.061 275 A CA 0.005 52.156 52.037 0.190 0.000 0.690 275 A CB 0.892 19.959 19.000 0.113 0.000 1.287 275 A HN 0.999 nan 8.150 nan 0.000 0.402 276 G N -0.238 108.700 108.800 0.230 0.000 2.519 276 G HA2 0.681 4.635 3.960 -0.010 0.000 0.307 276 G HA3 0.681 4.635 3.960 -0.010 0.000 0.307 276 G C -1.285 173.757 174.900 0.236 0.000 1.266 276 G CA -0.587 44.675 45.100 0.271 0.000 0.970 276 G HN 0.756 nan 8.290 nan 0.000 0.481 277 I N 1.612 122.347 120.570 0.275 0.000 2.563 277 I HA 0.382 4.547 4.170 -0.010 0.000 0.285 277 I C -0.251 176.141 176.117 0.457 0.000 1.123 277 I CA -0.562 60.945 61.300 0.345 0.000 1.059 277 I CB 2.135 40.290 38.000 0.260 0.000 1.229 277 I HN 0.640 nan 8.210 nan 0.000 0.442 278 S N 5.109 121.098 115.700 0.482 0.000 2.618 278 S HA 0.709 5.174 4.470 -0.010 0.000 0.277 278 S C -1.214 173.620 174.600 0.390 0.000 1.138 278 S CA -0.719 57.731 58.200 0.417 0.000 0.844 278 S CB 3.038 66.435 63.200 0.327 0.000 1.127 278 S HN 0.690 nan 8.310 nan 0.000 0.474 279 N N 0.123 118.933 118.700 0.184 0.000 3.020 279 N HA 0.443 5.178 4.740 -0.010 0.000 0.248 279 N C -2.273 173.297 175.510 0.100 0.000 1.480 279 N CA -0.607 52.513 53.050 0.116 0.000 0.874 279 N CB 2.050 40.528 38.487 -0.015 0.000 1.433 279 N HN 0.787 nan 8.380 nan 0.000 0.530 280 K N 1.196 121.635 120.400 0.066 0.000 2.587 280 K HA 0.331 4.646 4.320 -0.010 0.000 0.256 280 K C -1.905 174.705 176.600 0.017 0.000 0.974 280 K CA -0.353 55.947 56.287 0.022 0.000 0.855 280 K CB 1.197 33.766 32.500 0.116 0.000 1.292 280 K HN 0.617 nan 8.250 nan 0.000 0.444 281 N N 2.296 120.968 118.700 -0.046 0.000 2.272 281 N HA 0.505 5.239 4.740 -0.010 0.000 0.305 281 N C -1.836 173.761 175.510 0.145 0.000 1.103 281 N CA -0.739 52.329 53.050 0.029 0.000 0.791 281 N CB 1.474 40.028 38.487 0.112 0.000 1.356 281 N HN 0.385 nan 8.380 nan 0.000 0.486 282 Y N -1.237 119.110 120.300 0.078 0.000 2.544 282 Y HA 0.575 5.118 4.550 -0.010 0.000 0.342 282 Y C -1.210 174.659 175.900 -0.050 0.000 1.062 282 Y CA -1.094 57.025 58.100 0.032 0.000 1.023 282 Y CB 0.984 39.632 38.460 0.313 0.000 1.308 282 Y HN 0.361 nan 8.280 nan 0.000 0.457 283 T N 1.233 115.835 114.554 0.080 0.000 2.848 283 T HA 0.753 5.097 4.350 -0.010 0.000 0.285 283 T C -1.498 173.330 174.700 0.213 0.000 0.995 283 T CA -0.704 61.400 62.100 0.005 0.000 0.970 283 T CB 1.099 69.808 68.868 -0.265 0.000 0.976 283 T HN 0.764 nan 8.240 nan 0.000 0.441 284 V N 3.216 123.293 119.914 0.272 0.000 2.417 284 V HA 0.803 4.918 4.120 -0.010 0.000 0.291 284 V C 0.350 176.533 176.094 0.148 0.000 1.024 284 V CA -0.556 61.909 62.300 0.275 0.000 0.861 284 V CB 1.379 33.381 31.823 0.298 0.000 0.985 284 V HN 1.151 nan 8.190 nan 0.000 0.436 285 T N 3.020 117.666 114.554 0.152 0.000 2.982 285 T HA 0.765 5.109 4.350 -0.010 0.000 0.321 285 T C -1.013 173.748 174.700 0.101 0.000 1.229 285 T CA 0.080 62.245 62.100 0.110 0.000 1.044 285 T CB 1.716 70.655 68.868 0.118 0.000 1.184 285 T HN 1.134 nan 8.240 nan 0.000 0.477 286 A N 1.667 124.487 122.820 -0.000 0.000 2.454 286 A HA 1.062 5.377 4.320 -0.010 0.000 0.302 286 A C 0.195 177.596 177.584 -0.305 0.000 1.079 286 A CA 0.061 52.008 52.037 -0.150 0.000 0.731 286 A CB 1.732 20.680 19.000 -0.087 0.000 1.299 286 A HN 1.424 nan 8.150 nan 0.000 0.413 287 G N -0.623 107.778 108.800 -0.666 0.000 2.435 287 G HA2 0.524 4.478 3.960 -0.010 0.000 0.228 287 G HA3 0.524 4.478 3.960 -0.010 0.000 0.228 287 G C -2.130 172.328 174.900 -0.736 0.000 1.198 287 G CA 0.056 44.808 45.100 -0.580 0.000 0.948 287 G HN 1.469 nan 8.290 nan 0.000 0.487 288 L N 0.580 121.583 121.223 -0.366 0.000 2.472 288 L HA 0.743 5.078 4.340 -0.010 0.000 0.260 288 L C -1.327 175.698 176.870 0.259 0.000 0.963 288 L CA -0.502 54.302 54.840 -0.060 0.000 0.829 288 L CB 1.953 44.004 42.059 -0.014 0.000 1.348 288 L HN 0.885 nan 8.230 nan 0.000 0.408 289 Q N 3.082 123.069 119.800 0.312 0.000 2.333 289 Q HA 0.393 4.728 4.340 -0.010 0.000 0.267 289 Q C -2.237 173.865 176.000 0.170 0.000 1.012 289 Q CA -0.568 55.393 55.803 0.263 0.000 0.824 289 Q CB 2.455 31.305 28.738 0.187 0.000 1.290 289 Q HN 0.617 nan 8.270 nan 0.000 0.449 290 Y N 2.611 122.910 120.300 -0.001 0.000 2.409 290 Y HA 0.494 5.038 4.550 -0.010 0.000 0.343 290 Y C -1.182 174.532 175.900 -0.309 0.000 0.973 290 Y CA -0.812 57.177 58.100 -0.184 0.000 1.064 290 Y CB 1.633 39.918 38.460 -0.291 0.000 1.207 290 Y HN 0.636 nan 8.280 nan 0.000 0.452 291 R N 4.932 124.917 120.500 -0.859 0.000 2.494 291 R HA 0.424 4.758 4.340 -0.010 0.000 0.305 291 R C -0.932 174.941 176.300 -0.712 0.000 0.959 291 R CA -0.245 55.548 56.100 -0.511 0.000 0.864 291 R CB 0.704 30.872 30.300 -0.219 0.000 1.159 291 R HN 0.784 nan 8.270 nan 0.000 0.446 292 F N 1.165 121.134 119.950 0.032 0.000 2.484 292 F HA 0.336 4.858 4.527 -0.010 0.000 0.268 292 F C 1.335 177.204 175.800 0.116 0.000 0.965 292 F CA 0.458 58.525 58.000 0.112 0.000 1.119 292 F CB -0.087 39.029 39.000 0.192 0.000 1.153 292 F HN 0.762 nan 8.300 nan 0.000 0.689 293 G N 1.035 110.121 108.800 0.477 0.000 2.417 293 G HA2 0.108 4.062 3.960 -0.010 0.000 0.291 293 G HA3 0.108 4.062 3.960 -0.010 0.000 0.291 293 G C 0.063 175.134 174.900 0.286 0.000 1.094 293 G CA -0.122 45.200 45.100 0.370 0.000 1.146 293 G HN 0.777 nan 8.290 nan 0.000 0.519 294 G N 0.000 108.970 108.800 0.284 0.000 5.446 294 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 294 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 294 G CA 0.000 45.195 45.100 0.158 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925