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 3ezw_1_B DATA FIRST_RESID 1 DATA SEQUENCE TEKKYIVALD QGTTSSRAVV MDHDANIISV SQREFEQIYP KPGWVEHDPM DATA SEQUENCE EIWATQSSTL VEVLAKADIS SDQIAAIGIT NQRETTIVWE KETGKPIYNA DATA SEQUENCE IVWQCRRTAE ICEHLKRDGL EDYIRSNTGL VIDPYFSGTK VKWILDHVEG DATA SEQUENCE SRERARRGEL LFGTVDTWLI WKMTQGRVHV TDYTNASRTM LFNIHTLDWD DATA SEQUENCE DKMLEVLDIP REMLPEVRRS SEVYGQTNIX XXXGTRIPIS GIAGDQQAAL DATA SEQUENCE FGQLCVKEGM AKNTYGTGCF MLMNTGEKAV KSENGLLTTI ACGPTGEVNY DATA SEQUENCE ALEGAVFMAG ASIQWLRDEM KLINDAYDSE YFATKVQNTN GVYVVPAFTG DATA SEQUENCE LGAPYWDPYA RGAIFGLTRG VNANHIIRAT LESIAYQTRD VLEAMQADSG DATA SEQUENCE IRLHALRVDG GAVANNFLMQ FQSDILGTRV ERPEVREVTA LGAAYLAGLA DATA SEQUENCE VGFWQNLDEL QEKAVIEREF RPGIETTERN YRYAGWKKAV KRAMAWEEHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 E N 1.255 121.448 120.200 -0.012 0.000 2.289 2 E HA 0.242 4.592 4.350 0.000 0.000 0.278 2 E C -0.747 175.836 176.600 -0.028 0.000 1.032 2 E CA -0.390 55.993 56.400 -0.029 0.000 0.854 2 E CB 0.579 30.251 29.700 -0.048 0.000 1.046 2 E HN 0.311 nan 8.360 nan 0.000 0.409 3 K N 4.521 124.906 120.400 -0.025 0.000 2.354 3 K HA 0.204 4.525 4.320 0.000 0.000 0.257 3 K C 0.200 176.805 176.600 0.008 0.000 1.062 3 K CA -0.234 56.045 56.287 -0.013 0.000 0.971 3 K CB 0.937 33.433 32.500 -0.007 0.000 1.305 3 K HN 0.343 nan 8.250 nan 0.000 0.449 4 K N 1.583 121.906 120.400 -0.130 0.000 2.373 4 K HA 0.116 4.436 4.320 0.000 0.000 0.200 4 K C -0.378 175.969 176.600 -0.421 0.000 1.054 4 K CA 0.252 56.366 56.287 -0.289 0.000 1.065 4 K CB 0.655 32.726 32.500 -0.715 0.000 0.886 4 K HN 0.348 nan 8.250 nan 0.000 0.546 5 Y N 0.153 120.439 120.300 -0.023 0.000 2.536 5 Y HA 0.443 4.993 4.550 0.000 0.000 0.347 5 Y C 0.070 175.694 175.900 -0.460 0.000 1.000 5 Y CA -1.216 56.800 58.100 -0.141 0.000 1.051 5 Y CB 1.448 39.881 38.460 -0.044 0.000 1.259 5 Y HN -0.252 nan 8.280 nan 0.000 0.468 6 I N 2.821 123.259 120.570 -0.220 0.000 2.474 6 I HA 0.429 4.599 4.170 0.000 0.000 0.294 6 I C -0.845 175.268 176.117 -0.006 0.000 1.005 6 I CA -0.911 60.260 61.300 -0.216 0.000 1.113 6 I CB 1.813 39.675 38.000 -0.230 0.000 1.289 6 I HN 0.314 nan 8.210 nan 0.000 0.436 7 V N 4.859 124.765 119.914 -0.013 0.000 2.483 7 V HA 0.730 4.850 4.120 0.000 0.000 0.295 7 V C 0.238 176.351 176.094 0.032 0.000 1.035 7 V CA -0.584 61.724 62.300 0.013 0.000 0.896 7 V CB 1.737 33.556 31.823 -0.007 0.000 0.986 7 V HN 0.872 nan 8.190 nan 0.000 0.447 8 A N 5.329 128.173 122.820 0.039 0.000 2.355 8 A HA 0.880 5.200 4.320 0.000 0.000 0.317 8 A C -1.004 176.598 177.584 0.031 0.000 1.094 8 A CA -0.595 51.468 52.037 0.043 0.000 0.764 8 A CB 1.059 20.088 19.000 0.049 0.000 1.230 8 A HN 0.784 nan 8.150 nan 0.000 0.448 9 L N 2.129 123.372 121.223 0.033 0.000 2.287 9 L HA 0.421 4.761 4.340 0.000 0.000 0.287 9 L C -0.807 176.087 176.870 0.040 0.000 1.022 9 L CA -0.608 54.251 54.840 0.031 0.000 0.814 9 L CB 1.626 43.704 42.059 0.032 0.000 1.217 9 L HN 0.731 nan 8.230 nan 0.000 0.420 10 D N 3.375 123.802 120.400 0.044 0.000 2.462 10 D HA 0.047 4.688 4.640 0.000 0.000 0.249 10 D C -0.405 175.943 176.300 0.080 0.000 1.117 10 D CA -0.328 53.706 54.000 0.056 0.000 0.900 10 D CB 0.965 41.795 40.800 0.050 0.000 1.039 10 D HN 0.259 nan 8.370 nan 0.000 0.516 11 Q N 2.816 122.670 119.800 0.090 0.000 2.389 11 Q HA 0.433 4.773 4.340 0.000 0.000 0.244 11 Q C -0.093 176.012 176.000 0.175 0.000 1.056 11 Q CA -0.372 55.505 55.803 0.123 0.000 0.908 11 Q CB 0.842 29.646 28.738 0.109 0.000 1.273 11 Q HN 0.617 nan 8.270 nan 0.000 0.471 12 G N 1.873 110.808 108.800 0.224 0.000 2.568 12 G HA2 0.263 4.223 3.960 0.000 0.000 0.293 12 G HA3 0.263 4.223 3.960 0.000 0.000 0.293 12 G C 0.617 175.745 174.900 0.380 0.000 1.347 12 G CA -0.203 45.048 45.100 0.251 0.000 1.039 12 G HN 0.538 nan 8.290 nan 0.000 0.523 13 T N -0.378 114.411 114.554 0.392 0.000 2.904 13 T HA -0.037 4.313 4.350 0.000 0.000 0.267 13 T C 2.284 177.080 174.700 0.159 0.000 1.059 13 T CA 1.900 64.296 62.100 0.494 0.000 1.137 13 T CB -0.101 69.124 68.868 0.595 0.000 0.879 13 T HN 0.400 nan 8.240 nan 0.000 0.467 14 T N 1.107 115.646 114.554 -0.025 0.000 3.018 14 T HA 0.215 4.565 4.350 0.000 0.000 0.246 14 T C 0.720 175.066 174.700 -0.590 0.000 1.026 14 T CA 0.245 62.146 62.100 -0.331 0.000 1.081 14 T CB 0.263 69.077 68.868 -0.090 0.000 0.970 14 T HN 0.491 nan 8.240 nan 0.000 0.475 15 S N 0.231 115.830 115.700 -0.168 0.000 2.550 15 S HA 0.653 5.123 4.470 0.000 0.000 0.270 15 S C -1.067 173.704 174.600 0.284 0.000 1.145 15 S CA -0.850 57.381 58.200 0.052 0.000 0.852 15 S CB 2.019 65.226 63.200 0.012 0.000 1.119 15 S HN 0.007 nan 8.310 nan 0.000 0.465 16 S N 1.049 116.937 115.700 0.314 0.000 2.554 16 S HA 0.659 5.129 4.470 0.000 0.000 0.278 16 S C -0.203 174.453 174.600 0.093 0.000 1.242 16 S CA -0.775 57.530 58.200 0.174 0.000 1.051 16 S CB 0.510 63.769 63.200 0.098 0.000 0.986 16 S HN 0.649 nan 8.310 nan 0.000 0.502 17 R N 0.679 121.219 120.500 0.067 0.000 2.725 17 R HA 0.750 5.090 4.340 0.000 0.000 0.277 17 R C -1.264 175.049 176.300 0.023 0.000 0.987 17 R CA -0.584 55.541 56.100 0.042 0.000 0.901 17 R CB 2.008 32.338 30.300 0.050 0.000 1.207 17 R HN 0.680 nan 8.270 nan 0.000 0.463 18 A N 1.931 124.756 122.820 0.009 0.000 2.414 18 A HA 0.751 5.071 4.320 0.000 0.000 0.306 18 A C -1.261 176.325 177.584 0.003 0.000 1.054 18 A CA -0.621 51.416 52.037 -0.000 0.000 0.724 18 A CB 1.744 20.732 19.000 -0.021 0.000 1.267 18 A HN 0.363 nan 8.150 nan 0.000 0.418 19 V N 1.503 121.422 119.914 0.009 0.000 2.789 19 V HA 0.670 4.790 4.120 0.000 0.000 0.311 19 V C -0.785 175.320 176.094 0.019 0.000 1.073 19 V CA -0.651 61.659 62.300 0.016 0.000 0.921 19 V CB 1.808 33.648 31.823 0.029 0.000 1.009 19 V HN 1.020 nan 8.190 nan 0.000 0.426 20 V N 7.021 126.943 119.914 0.014 0.000 2.444 20 V HA 0.780 4.900 4.120 0.000 0.000 0.294 20 V C -0.426 175.712 176.094 0.073 0.000 1.022 20 V CA -0.351 61.955 62.300 0.011 0.000 0.850 20 V CB 1.482 33.256 31.823 -0.082 0.000 0.992 20 V HN 0.966 nan 8.190 nan 0.000 0.426 21 M N 4.564 124.261 119.600 0.162 0.000 2.644 21 M HA 0.792 5.272 4.480 0.000 0.000 0.304 21 M C -1.105 175.442 176.300 0.412 0.000 1.215 21 M CA -0.687 54.770 55.300 0.262 0.000 0.871 21 M CB 2.183 34.944 32.600 0.269 0.000 1.740 21 M HN 0.615 nan 8.290 nan 0.000 0.464 22 D N -0.814 119.849 120.400 0.438 0.000 2.539 22 D HA 0.150 4.790 4.640 0.000 0.000 0.276 22 D C 0.729 177.362 176.300 0.555 0.000 1.206 22 D CA -0.130 54.144 54.000 0.456 0.000 1.081 22 D CB 0.088 41.093 40.800 0.342 0.000 1.142 22 D HN 0.817 nan 8.370 nan 0.000 0.595 23 H N -1.004 118.265 119.070 0.332 0.000 2.491 23 H HA -0.074 4.482 4.556 0.000 0.000 0.290 23 H C 0.075 175.668 175.328 0.443 0.000 1.050 23 H CA 0.974 57.156 56.048 0.223 0.000 1.309 23 H CB 0.390 30.013 29.762 -0.231 0.000 1.392 23 H HN 0.335 nan 8.280 nan 0.000 0.554 24 D N 0.128 120.720 120.400 0.320 0.000 2.340 24 D HA 0.113 4.753 4.640 0.000 0.000 0.220 24 D C 1.084 177.517 176.300 0.221 0.000 1.039 24 D CA 0.792 54.915 54.000 0.204 0.000 0.866 24 D CB 0.173 41.069 40.800 0.160 0.000 0.913 24 D HN 0.444 nan 8.370 nan 0.000 0.523 25 A N 0.789 123.840 122.820 0.386 0.000 2.872 25 A HA -0.225 4.095 4.320 0.000 0.000 0.273 25 A C 0.038 177.757 177.584 0.226 0.000 1.442 25 A CA 0.219 52.469 52.037 0.355 0.000 0.801 25 A CB -2.233 16.914 19.000 0.244 0.000 1.031 25 A HN 0.234 nan 8.150 nan 0.000 0.582 26 N N -0.012 118.817 118.700 0.214 0.000 2.488 26 N HA 0.439 5.180 4.740 0.000 0.000 0.274 26 N C 0.138 175.746 175.510 0.164 0.000 1.111 26 N CA -0.082 53.063 53.050 0.159 0.000 0.974 26 N CB 0.692 39.263 38.487 0.140 0.000 1.089 26 N HN 0.541 nan 8.380 nan 0.000 0.465 27 I N 3.199 123.840 120.570 0.118 0.000 2.517 27 I HA -0.060 4.110 4.170 0.000 0.000 0.285 27 I C 1.256 177.423 176.117 0.083 0.000 1.106 27 I CA -0.215 61.142 61.300 0.096 0.000 1.402 27 I CB 0.584 38.623 38.000 0.064 0.000 1.399 27 I HN 0.393 nan 8.210 nan 0.000 0.535 28 I N 3.675 124.289 120.570 0.075 0.000 2.628 28 I HA 0.043 4.213 4.170 0.000 0.000 0.255 28 I C 0.971 177.091 176.117 0.006 0.000 1.119 28 I CA 1.031 62.356 61.300 0.043 0.000 1.448 28 I CB -0.420 37.588 38.000 0.013 0.000 1.133 28 I HN 0.490 nan 8.210 nan 0.000 0.438 29 S N -0.405 115.292 115.700 -0.004 0.000 2.535 29 S HA 0.675 5.145 4.470 0.000 0.000 0.272 29 S C -1.271 173.324 174.600 -0.008 0.000 1.149 29 S CA -0.438 57.752 58.200 -0.017 0.000 0.888 29 S CB 1.572 64.744 63.200 -0.047 0.000 1.110 29 S HN -0.172 nan 8.310 nan 0.000 0.463 30 V N 2.849 122.761 119.914 -0.004 0.000 2.760 30 V HA 0.774 4.894 4.120 0.000 0.000 0.309 30 V C -0.526 175.566 176.094 -0.004 0.000 1.077 30 V CA -0.655 61.646 62.300 0.002 0.000 0.910 30 V CB 2.117 33.948 31.823 0.013 0.000 1.008 30 V HN 0.845 nan 8.190 nan 0.000 0.424 31 S N 2.977 118.674 115.700 -0.004 0.000 2.536 31 S HA 0.674 5.145 4.470 0.000 0.000 0.287 31 S C -1.049 173.554 174.600 0.005 0.000 1.101 31 S CA -0.655 57.542 58.200 -0.005 0.000 0.950 31 S CB 2.001 65.190 63.200 -0.019 0.000 1.056 31 S HN 0.804 nan 8.310 nan 0.000 0.481 32 Q N 1.748 121.554 119.800 0.009 0.000 2.347 32 Q HA 0.696 5.036 4.340 0.000 0.000 0.271 32 Q C -1.470 174.542 176.000 0.021 0.000 1.064 32 Q CA -0.845 54.972 55.803 0.023 0.000 0.800 32 Q CB 1.503 30.257 28.738 0.026 0.000 1.304 32 Q HN 0.493 nan 8.270 nan 0.000 0.438 33 R N 2.286 122.810 120.500 0.041 0.000 2.514 33 R HA 0.311 4.651 4.340 0.000 0.000 0.296 33 R C -1.315 175.036 176.300 0.086 0.000 1.012 33 R CA -0.239 55.889 56.100 0.047 0.000 0.897 33 R CB 1.429 31.753 30.300 0.039 0.000 1.184 33 R HN 0.698 nan 8.270 nan 0.000 0.440 34 E N 3.826 124.043 120.200 0.028 0.000 2.371 34 E HA 0.374 4.724 4.350 0.000 0.000 0.257 34 E C -0.459 176.163 176.600 0.037 0.000 1.134 34 E CA -0.258 56.107 56.400 -0.060 0.000 0.919 34 E CB 0.716 30.354 29.700 -0.102 0.000 1.025 34 E HN 0.480 nan 8.360 nan 0.000 0.438 35 F N -2.236 117.674 119.950 -0.067 0.000 2.685 35 F HA 0.406 4.933 4.527 0.000 0.000 0.315 35 F C -0.400 175.343 175.800 -0.095 0.000 1.126 35 F CA -1.394 56.555 58.000 -0.085 0.000 0.950 35 F CB 0.797 39.731 39.000 -0.111 0.000 1.360 35 F HN 0.248 nan 8.300 nan 0.000 0.469 36 E N 1.332 121.590 120.200 0.098 0.000 2.344 36 E HA 0.108 4.458 4.350 0.000 0.000 0.270 36 E C -0.955 175.643 176.600 -0.004 0.000 1.021 36 E CA -0.488 55.908 56.400 -0.006 0.000 0.887 36 E CB 0.699 30.407 29.700 0.014 0.000 0.997 36 E HN 0.464 nan 8.360 nan 0.000 0.429 37 Q N 4.055 123.775 119.800 -0.134 0.000 2.296 37 Q HA 0.328 4.668 4.340 0.000 0.000 0.257 37 Q C -0.257 175.404 176.000 -0.565 0.000 0.942 37 Q CA -0.185 55.498 55.803 -0.200 0.000 0.939 37 Q CB 1.002 29.637 28.738 -0.172 0.000 1.198 37 Q HN 0.498 nan 8.270 nan 0.000 0.429 38 I N 3.037 123.366 120.570 -0.401 0.000 2.354 38 I HA 0.234 4.405 4.170 0.000 0.000 0.292 38 I C -0.823 175.078 176.117 -0.360 0.000 0.989 38 I CA -0.984 60.089 61.300 -0.378 0.000 1.188 38 I CB 0.678 38.606 38.000 -0.120 0.000 1.342 38 I HN 0.385 nan 8.210 nan 0.000 0.457 39 Y N 6.454 126.785 120.300 0.052 0.000 2.842 39 Y HA 0.366 4.916 4.550 0.000 0.000 0.334 39 Y C -1.886 174.035 175.900 0.035 0.000 1.019 39 Y CA -2.673 55.459 58.100 0.055 0.000 1.258 39 Y CB 0.193 38.674 38.460 0.036 0.000 1.106 39 Y HN 0.451 nan 8.280 nan 0.000 0.545 40 P HA -0.071 nan 4.420 nan 0.000 0.221 40 P C -0.249 176.978 177.300 -0.123 0.000 1.150 40 P CA 1.118 64.245 63.100 0.045 0.000 0.800 40 P CB 0.445 32.224 31.700 0.131 0.000 0.787 41 K N -2.981 117.285 120.400 -0.224 0.000 2.548 41 K HA 0.509 4.829 4.320 0.000 0.000 0.282 41 K C -3.332 173.182 176.600 -0.143 0.000 1.006 41 K CA -2.434 53.684 56.287 -0.282 0.000 0.892 41 K CB 0.699 32.855 32.500 -0.572 0.000 1.499 41 K HN -0.414 nan 8.250 nan 0.000 0.433 42 P HA 0.053 nan 4.420 nan 0.000 0.264 42 P C 0.474 177.795 177.300 0.035 0.000 1.193 42 P CA 1.542 64.629 63.100 -0.022 0.000 0.763 42 P CB 0.628 32.325 31.700 -0.004 0.000 0.810 43 G N 0.708 109.555 108.800 0.078 0.000 2.254 43 G HA2 -0.179 3.781 3.960 0.000 0.000 0.225 43 G HA3 -0.179 3.781 3.960 0.000 0.000 0.225 43 G C -0.548 174.516 174.900 0.275 0.000 1.003 43 G CA -0.675 44.520 45.100 0.158 0.000 0.622 43 G HN 0.334 nan 8.290 nan 0.000 0.507 44 W N 0.480 121.761 121.300 -0.031 0.000 2.381 44 W HA 0.710 5.371 4.660 0.000 0.000 0.329 44 W C 0.032 176.558 176.519 0.012 0.000 1.157 44 W CA -1.019 56.296 57.345 -0.051 0.000 1.240 44 W CB 1.596 31.024 29.460 -0.053 0.000 1.199 44 W HN 0.258 nan 8.180 nan 0.000 0.579 45 V N 2.734 122.723 119.914 0.125 0.000 2.567 45 V HA 0.367 4.487 4.120 0.000 0.000 0.298 45 V C -0.499 175.523 176.094 -0.120 0.000 1.047 45 V CA -1.188 61.139 62.300 0.045 0.000 0.880 45 V CB 1.449 33.230 31.823 -0.071 0.000 1.009 45 V HN 0.492 nan 8.190 nan 0.000 0.429 46 E N 2.329 122.470 120.200 -0.098 0.000 2.369 46 E HA 0.663 5.013 4.350 0.000 0.000 0.270 46 E C -1.419 175.133 176.600 -0.080 0.000 0.909 46 E CA -0.948 55.371 56.400 -0.135 0.000 0.775 46 E CB 2.899 32.573 29.700 -0.043 0.000 1.270 46 E HN 0.802 nan 8.360 nan 0.000 0.445 47 H N -0.143 118.918 119.070 -0.015 0.000 2.690 47 H HA 0.185 4.741 4.556 0.000 0.000 0.368 47 H C -1.107 174.188 175.328 -0.056 0.000 1.150 47 H CA -1.107 54.955 56.048 0.022 0.000 1.174 47 H CB 1.789 31.600 29.762 0.081 0.000 1.684 47 H HN 0.339 nan 8.280 nan 0.000 0.538 48 D N 2.895 123.350 120.400 0.092 0.000 2.339 48 D HA 0.059 4.699 4.640 0.000 0.000 0.256 48 D C -1.787 174.482 176.300 -0.051 0.000 1.214 48 D CA -2.285 51.707 54.000 -0.014 0.000 0.877 48 D CB 1.373 42.176 40.800 0.004 0.000 1.111 48 D HN 0.284 nan 8.370 nan 0.000 0.478 49 P HA -0.101 nan 4.420 nan 0.000 0.221 49 P C 1.417 178.819 177.300 0.170 0.000 1.145 49 P CA 0.894 63.871 63.100 -0.205 0.000 0.795 49 P CB 0.182 31.454 31.700 -0.713 0.000 0.775 50 M N -1.385 118.308 119.600 0.155 0.000 2.419 50 M HA -0.029 4.451 4.480 0.000 0.000 0.264 50 M C 1.936 178.343 176.300 0.179 0.000 1.082 50 M CA 1.221 56.690 55.300 0.281 0.000 1.119 50 M CB -1.188 31.525 32.600 0.189 0.000 1.398 50 M HN 0.079 nan 8.290 nan 0.000 0.453 51 E N 0.581 120.812 120.200 0.053 0.000 2.122 51 E HA -0.037 4.313 4.350 0.000 0.000 0.190 51 E C 2.031 178.517 176.600 -0.191 0.000 0.977 51 E CA 0.406 56.781 56.400 -0.041 0.000 0.820 51 E CB 0.244 29.925 29.700 -0.032 0.000 0.770 51 E HN 0.386 nan 8.360 nan 0.000 0.462 52 I N 0.972 121.380 120.570 -0.271 0.000 2.127 52 I HA -0.305 3.866 4.170 0.000 0.000 0.241 52 I C 2.421 178.536 176.117 -0.003 0.000 1.075 52 I CA 1.423 62.515 61.300 -0.347 0.000 1.334 52 I CB -0.492 37.399 38.000 -0.182 0.000 1.040 52 I HN 0.460 nan 8.210 nan 0.000 0.405 53 W N 2.007 123.324 121.300 0.030 0.000 2.335 53 W HA -0.312 4.348 4.660 0.000 0.000 0.311 53 W C 2.518 178.993 176.519 -0.073 0.000 1.213 53 W CA 1.597 58.920 57.345 -0.037 0.000 1.274 53 W CB -0.090 29.343 29.460 -0.045 0.000 1.148 53 W HN 0.172 nan 8.180 nan 0.000 0.498 54 A N 0.896 123.577 122.820 -0.231 0.000 1.877 54 A HA -0.255 4.065 4.320 0.000 0.000 0.216 54 A C 1.934 179.329 177.584 -0.315 0.000 1.186 54 A CA 3.053 54.872 52.037 -0.363 0.000 0.620 54 A CB -1.512 17.410 19.000 -0.129 0.000 0.822 54 A HN 0.458 nan 8.150 nan 0.000 0.443 55 T N -2.996 111.440 114.554 -0.196 0.000 2.951 55 T HA -0.109 4.242 4.350 0.000 0.000 0.268 55 T C 1.868 176.480 174.700 -0.147 0.000 1.073 55 T CA 1.539 63.568 62.100 -0.118 0.000 1.134 55 T CB -0.158 68.708 68.868 -0.004 0.000 0.884 55 T HN 0.389 nan 8.240 nan 0.000 0.479 56 Q N 1.521 121.199 119.800 -0.203 0.000 2.137 56 Q HA 0.099 4.439 4.340 0.000 0.000 0.198 56 Q C 2.412 178.238 176.000 -0.290 0.000 0.960 56 Q CA 1.486 57.189 55.803 -0.167 0.000 0.847 56 Q CB -0.460 28.233 28.738 -0.076 0.000 0.915 56 Q HN 0.577 nan 8.270 nan 0.000 0.448 57 S N -0.026 115.331 115.700 -0.572 0.000 2.368 57 S HA -0.157 4.314 4.470 0.000 0.000 0.224 57 S C 1.995 176.377 174.600 -0.363 0.000 1.029 57 S CA 1.100 58.921 58.200 -0.631 0.000 0.988 57 S CB -0.575 61.996 63.200 -1.050 0.000 0.838 57 S HN 0.642 nan 8.310 nan 0.000 0.462 58 S N 2.591 118.104 115.700 -0.312 0.000 2.368 58 S HA -0.185 4.285 4.470 0.000 0.000 0.225 58 S C 2.124 176.644 174.600 -0.133 0.000 1.030 58 S CA 1.835 59.920 58.200 -0.191 0.000 0.999 58 S CB -1.497 61.611 63.200 -0.152 0.000 0.844 58 S HN 0.692 nan 8.310 nan 0.000 0.459 59 T N 0.403 114.886 114.554 -0.118 0.000 2.881 59 T HA 0.005 4.355 4.350 0.000 0.000 0.270 59 T C 1.713 176.369 174.700 -0.074 0.000 1.068 59 T CA 1.137 63.194 62.100 -0.073 0.000 1.131 59 T CB -0.684 68.159 68.868 -0.043 0.000 0.871 59 T HN 0.305 nan 8.240 nan 0.000 0.479 60 L N 1.270 122.435 121.223 -0.097 0.000 2.044 60 L HA 0.168 4.508 4.340 0.000 0.000 0.205 60 L C 2.588 179.410 176.870 -0.080 0.000 1.075 60 L CA 1.245 56.035 54.840 -0.083 0.000 0.747 60 L CB -0.911 41.090 42.059 -0.096 0.000 0.903 60 L HN 0.152 nan 8.230 nan 0.000 0.435 61 V N -0.047 119.809 119.914 -0.096 0.000 2.343 61 V HA -0.300 3.821 4.120 0.000 0.000 0.247 61 V C 2.636 178.688 176.094 -0.070 0.000 1.051 61 V CA 2.058 64.308 62.300 -0.084 0.000 1.036 61 V CB -0.559 31.206 31.823 -0.096 0.000 0.654 61 V HN 0.590 nan 8.190 nan 0.000 0.451 62 E N 0.115 120.274 120.200 -0.069 0.000 2.072 62 E HA -0.188 4.163 4.350 0.000 0.000 0.191 62 E C 2.168 178.737 176.600 -0.053 0.000 0.985 62 E CA 1.762 58.128 56.400 -0.056 0.000 0.801 62 E CB -0.008 29.662 29.700 -0.050 0.000 0.750 62 E HN 0.586 nan 8.360 nan 0.000 0.452 63 V N -0.718 119.162 119.914 -0.055 0.000 2.490 63 V HA -0.199 3.921 4.120 0.000 0.000 0.250 63 V C 2.151 178.199 176.094 -0.075 0.000 1.061 63 V CA 1.362 63.628 62.300 -0.057 0.000 1.064 63 V CB -0.615 31.178 31.823 -0.050 0.000 0.670 63 V HN 0.211 nan 8.190 nan 0.000 0.461 64 L N 0.372 121.549 121.223 -0.078 0.000 2.162 64 L HA 0.187 4.528 4.340 0.000 0.000 0.205 64 L C 2.998 179.822 176.870 -0.076 0.000 1.086 64 L CA 1.124 55.909 54.840 -0.092 0.000 0.778 64 L CB -0.806 41.205 42.059 -0.080 0.000 0.928 64 L HN 0.364 nan 8.230 nan 0.000 0.446 65 A N 0.662 123.445 122.820 -0.061 0.000 1.902 65 A HA -0.265 4.055 4.320 0.000 0.000 0.217 65 A C 2.295 179.850 177.584 -0.048 0.000 1.181 65 A CA 2.141 54.149 52.037 -0.050 0.000 0.623 65 A CB -0.381 18.593 19.000 -0.044 0.000 0.818 65 A HN 0.239 nan 8.150 nan 0.000 0.443 66 K N 0.163 120.533 120.400 -0.050 0.000 2.097 66 K HA 0.086 4.406 4.320 0.000 0.000 0.205 66 K C 1.664 178.235 176.600 -0.048 0.000 1.050 66 K CA 1.702 57.963 56.287 -0.043 0.000 0.938 66 K CB -0.460 32.016 32.500 -0.040 0.000 0.718 66 K HN 0.314 nan 8.250 nan 0.000 0.442 67 A N -0.066 122.712 122.820 -0.071 0.000 2.195 67 A HA 0.132 4.453 4.320 0.000 0.000 0.210 67 A C -0.035 177.497 177.584 -0.087 0.000 1.165 67 A CA 0.729 52.713 52.037 -0.089 0.000 0.806 67 A CB -0.184 18.728 19.000 -0.147 0.000 0.847 67 A HN 0.504 nan 8.150 nan 0.000 0.482 68 D N -0.850 119.506 120.400 -0.072 0.000 2.760 68 D HA -0.139 4.501 4.640 0.000 0.000 0.244 68 D C -0.646 175.615 176.300 -0.065 0.000 1.123 68 D CA 0.656 54.624 54.000 -0.054 0.000 0.719 68 D CB -1.670 39.112 40.800 -0.030 0.000 1.045 68 D HN 0.469 nan 8.370 nan 0.000 0.426 69 I N 0.876 121.387 120.570 -0.098 0.000 2.465 69 I HA 0.308 4.478 4.170 0.000 0.000 0.291 69 I C 0.789 176.873 176.117 -0.055 0.000 1.014 69 I CA -0.794 60.439 61.300 -0.112 0.000 1.093 69 I CB 1.851 39.670 38.000 -0.302 0.000 1.267 69 I HN 0.206 nan 8.210 nan 0.000 0.431 70 S N 2.641 118.337 115.700 -0.007 0.000 2.687 70 S HA 0.244 4.714 4.470 0.000 0.000 0.283 70 S C 1.093 175.700 174.600 0.012 0.000 1.170 70 S CA -0.159 58.041 58.200 0.000 0.000 1.008 70 S CB 1.732 64.938 63.200 0.010 0.000 1.026 70 S HN 0.738 nan 8.310 nan 0.000 0.541 71 S N 0.316 116.017 115.700 0.002 0.000 2.423 71 S HA -0.170 4.300 4.470 0.000 0.000 0.231 71 S C 1.082 175.689 174.600 0.012 0.000 1.014 71 S CA 1.169 59.369 58.200 0.001 0.000 0.965 71 S CB -0.993 62.202 63.200 -0.008 0.000 0.785 71 S HN 0.896 nan 8.310 nan 0.000 0.495 72 D N 0.893 121.303 120.400 0.016 0.000 2.363 72 D HA -0.043 4.597 4.640 0.000 0.000 0.226 72 D C 1.476 177.795 176.300 0.032 0.000 1.020 72 D CA 0.401 54.410 54.000 0.016 0.000 0.892 72 D CB -0.553 40.254 40.800 0.011 0.000 0.900 72 D HN 0.597 nan 8.370 nan 0.000 0.531 73 Q N -0.235 119.604 119.800 0.066 0.000 2.282 73 Q HA 0.292 4.632 4.340 0.000 0.000 0.206 73 Q C 0.170 176.249 176.000 0.132 0.000 0.878 73 Q CA -0.051 55.824 55.803 0.120 0.000 0.944 73 Q CB 1.131 30.018 28.738 0.248 0.000 1.100 73 Q HN 0.366 nan 8.270 nan 0.000 0.509 74 I N 0.511 121.119 120.570 0.063 0.000 2.321 74 I HA 0.218 4.388 4.170 0.000 0.000 0.291 74 I C 0.809 176.881 176.117 -0.075 0.000 0.998 74 I CA -0.436 60.866 61.300 0.003 0.000 1.227 74 I CB 1.610 39.610 38.000 -0.000 0.000 1.368 74 I HN 0.007 nan 8.210 nan 0.000 0.466 75 A N 5.317 128.024 122.820 -0.189 0.000 1.970 75 A HA 0.531 4.851 4.320 0.000 0.000 0.216 75 A C 0.984 178.478 177.584 -0.151 0.000 1.170 75 A CA 1.166 53.089 52.037 -0.190 0.000 0.645 75 A CB 0.052 18.854 19.000 -0.329 0.000 0.816 75 A HN 0.843 nan 8.150 nan 0.000 0.447 76 A N -1.611 121.106 122.820 -0.172 0.000 2.583 76 A HA 0.608 4.928 4.320 0.000 0.000 0.292 76 A C -1.387 176.162 177.584 -0.060 0.000 1.045 76 A CA -0.530 51.450 52.037 -0.094 0.000 0.672 76 A CB 0.320 19.270 19.000 -0.083 0.000 1.283 76 A HN 0.242 nan 8.150 nan 0.000 0.419 77 I N 1.099 121.665 120.570 -0.008 0.000 2.433 77 I HA 0.596 4.766 4.170 0.000 0.000 0.292 77 I C 0.736 176.889 176.117 0.060 0.000 1.001 77 I CA -0.510 60.803 61.300 0.022 0.000 1.119 77 I CB 2.307 40.322 38.000 0.026 0.000 1.289 77 I HN 0.811 nan 8.210 nan 0.000 0.438 78 G N 6.489 115.332 108.800 0.071 0.000 2.388 78 G HA2 0.707 4.667 3.960 0.000 0.000 0.330 78 G HA3 0.707 4.667 3.960 0.000 0.000 0.330 78 G C -0.888 174.055 174.900 0.072 0.000 1.142 78 G CA -0.329 44.827 45.100 0.093 0.000 0.908 78 G HN 0.287 nan 8.290 nan 0.000 0.473 79 I N 0.947 121.559 120.570 0.069 0.000 2.436 79 I HA 0.557 4.727 4.170 0.000 0.000 0.289 79 I C 0.165 176.297 176.117 0.025 0.000 1.010 79 I CA -0.600 60.726 61.300 0.043 0.000 1.098 79 I CB 1.425 39.440 38.000 0.026 0.000 1.266 79 I HN 0.451 nan 8.210 nan 0.000 0.434 80 T N 6.477 121.047 114.554 0.027 0.000 2.864 80 T HA 0.734 5.084 4.350 0.000 0.000 0.299 80 T C -1.420 173.299 174.700 0.031 0.000 1.166 80 T CA -0.605 61.505 62.100 0.016 0.000 1.007 80 T CB 1.787 70.662 68.868 0.013 0.000 1.219 80 T HN 0.849 nan 8.240 nan 0.000 0.506 81 N N 1.635 120.348 118.700 0.021 0.000 2.815 81 N HA 0.139 4.880 4.740 0.000 0.000 0.253 81 N C -1.341 174.185 175.510 0.028 0.000 1.202 81 N CA -0.811 52.267 53.050 0.048 0.000 0.925 81 N CB 1.316 39.837 38.487 0.057 0.000 1.622 81 N HN 0.830 nan 8.380 nan 0.000 0.497 82 Q N 1.212 121.068 119.800 0.093 0.000 2.308 82 Q HA 0.122 4.462 4.340 0.000 0.000 0.313 82 Q C -0.388 175.634 176.000 0.037 0.000 1.075 82 Q CA 0.244 56.104 55.803 0.095 0.000 0.995 82 Q CB 0.705 29.653 28.738 0.349 0.000 1.107 82 Q HN 0.422 nan 8.270 nan 0.000 0.380 83 R N 1.991 122.416 120.500 -0.125 0.000 2.531 83 R HA 0.123 4.463 4.340 0.000 0.000 0.260 83 R C 0.197 176.480 176.300 -0.029 0.000 1.144 83 R CA -0.328 55.708 56.100 -0.106 0.000 1.171 83 R CB 0.357 30.539 30.300 -0.196 0.000 1.199 83 R HN 0.891 nan 8.270 nan 0.000 0.594 84 E N -1.308 118.891 120.200 -0.001 0.000 5.289 84 E HA -0.262 4.088 4.350 0.000 0.000 0.167 84 E C -0.326 176.367 176.600 0.155 0.000 1.276 84 E CA 2.286 58.723 56.400 0.063 0.000 2.067 84 E CB -1.463 28.190 29.700 -0.079 0.000 1.871 84 E HN 0.659 nan 8.360 nan 0.000 0.359 85 T N 1.872 116.551 114.554 0.207 0.000 2.891 85 T HA 0.147 4.497 4.350 0.000 0.000 0.296 85 T C 0.100 174.876 174.700 0.126 0.000 1.025 85 T CA 1.094 63.300 62.100 0.177 0.000 1.149 85 T CB 0.417 69.424 68.868 0.232 0.000 1.007 85 T HN 0.126 nan 8.240 nan 0.000 0.528 86 T N 4.668 119.286 114.554 0.106 0.000 2.807 86 T HA 0.629 4.979 4.350 0.000 0.000 0.279 86 T C -0.062 174.690 174.700 0.087 0.000 0.993 86 T CA -0.512 61.685 62.100 0.162 0.000 0.970 86 T CB 0.568 69.577 68.868 0.235 0.000 0.950 86 T HN 0.410 nan 8.240 nan 0.000 0.441 87 I N 2.608 123.222 120.570 0.074 0.000 2.533 87 I HA 0.553 4.723 4.170 0.000 0.000 0.290 87 I C -0.827 175.410 176.117 0.200 0.000 1.056 87 I CA -1.177 60.143 61.300 0.033 0.000 1.057 87 I CB 2.278 40.118 38.000 -0.266 0.000 1.240 87 I HN 0.245 nan 8.210 nan 0.000 0.423 88 V N 5.083 125.101 119.914 0.172 0.000 2.487 88 V HA 0.535 4.655 4.120 0.000 0.000 0.298 88 V C -1.036 175.140 176.094 0.137 0.000 1.028 88 V CA -0.438 61.920 62.300 0.096 0.000 0.860 88 V CB 1.413 33.280 31.823 0.073 0.000 0.991 88 V HN 0.874 nan 8.190 nan 0.000 0.427 89 W N 2.273 123.476 121.300 -0.162 0.000 3.032 89 W HA 0.750 5.410 4.660 0.000 0.000 0.341 89 W C -0.702 175.717 176.519 -0.166 0.000 1.202 89 W CA -1.006 56.237 57.345 -0.169 0.000 1.132 89 W CB 0.917 30.255 29.460 -0.203 0.000 1.465 89 W HN 0.435 nan 8.180 nan 0.000 0.576 90 E N 2.083 122.352 120.200 0.115 0.000 2.257 90 E HA 0.007 4.357 4.350 0.000 0.000 0.278 90 E C 0.975 177.616 176.600 0.068 0.000 1.049 90 E CA -0.312 56.105 56.400 0.029 0.000 0.876 90 E CB 1.784 31.540 29.700 0.094 0.000 1.035 90 E HN 0.567 nan 8.360 nan 0.000 0.419 91 K N 3.320 123.683 120.400 -0.063 0.000 2.063 91 K HA -0.201 4.119 4.320 0.000 0.000 0.208 91 K C 1.192 177.963 176.600 0.286 0.000 1.048 91 K CA 1.288 57.614 56.287 0.064 0.000 0.928 91 K CB 0.277 32.773 32.500 -0.007 0.000 0.713 91 K HN 0.339 nan 8.250 nan 0.000 0.442 92 E N -0.299 120.006 120.200 0.175 0.000 2.216 92 E HA -0.080 4.270 4.350 0.000 0.000 0.192 92 E C 1.797 178.511 176.600 0.189 0.000 0.988 92 E CA 1.580 58.078 56.400 0.163 0.000 0.834 92 E CB 0.343 30.099 29.700 0.094 0.000 0.772 92 E HN 0.626 nan 8.360 nan 0.000 0.479 93 T N -4.649 110.035 114.554 0.216 0.000 2.959 93 T HA 0.318 4.668 4.350 0.000 0.000 0.254 93 T C 1.544 176.400 174.700 0.260 0.000 1.003 93 T CA 0.745 62.960 62.100 0.192 0.000 0.950 93 T CB 0.703 69.653 68.868 0.137 0.000 1.090 93 T HN 0.158 nan 8.240 nan 0.000 0.503 94 G N 2.100 111.138 108.800 0.397 0.000 2.162 94 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 94 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 94 G C -0.071 175.009 174.900 0.300 0.000 0.976 94 G CA 0.260 45.614 45.100 0.422 0.000 0.655 94 G HN 0.686 nan 8.290 nan 0.000 0.533 95 K N 1.330 121.880 120.400 0.251 0.000 2.297 95 K HA 0.395 4.715 4.320 0.000 0.000 0.286 95 K C -2.517 174.196 176.600 0.188 0.000 1.053 95 K CA -1.680 54.721 56.287 0.190 0.000 0.940 95 K CB 1.126 33.707 32.500 0.135 0.000 1.019 95 K HN 0.078 nan 8.250 nan 0.000 0.475 96 P HA 0.012 nan 4.420 nan 0.000 0.271 96 P C 0.485 177.839 177.300 0.089 0.000 1.216 96 P CA -0.129 63.005 63.100 0.057 0.000 0.776 96 P CB 0.403 32.034 31.700 -0.113 0.000 0.881 97 I N -0.402 120.242 120.570 0.124 0.000 3.684 97 I HA 0.308 4.479 4.170 0.000 0.000 0.304 97 I C -0.290 175.979 176.117 0.253 0.000 1.278 97 I CA 0.529 61.920 61.300 0.153 0.000 1.272 97 I CB -0.147 37.927 38.000 0.124 0.000 1.029 97 I HN 0.164 nan 8.210 nan 0.000 0.458 98 Y N 0.568 120.911 120.300 0.072 0.000 2.662 98 Y HA 0.352 4.902 4.550 0.000 0.000 0.334 98 Y C -0.645 175.267 175.900 0.019 0.000 1.185 98 Y CA -1.195 56.961 58.100 0.092 0.000 1.074 98 Y CB 0.753 39.309 38.460 0.159 0.000 1.330 98 Y HN -0.062 nan 8.280 nan 0.000 0.458 99 N N 1.659 120.010 118.700 -0.581 0.000 2.239 99 N HA 0.243 4.983 4.740 0.000 0.000 0.225 99 N C -0.491 174.999 175.510 -0.034 0.000 1.283 99 N CA 0.952 53.831 53.050 -0.285 0.000 0.868 99 N CB 0.400 38.684 38.487 -0.337 0.000 1.098 99 N HN 0.750 nan 8.380 nan 0.000 0.436 100 A N 1.194 123.968 122.820 -0.077 0.000 2.488 100 A HA 0.270 4.590 4.320 0.000 0.000 0.249 100 A C 0.423 177.981 177.584 -0.042 0.000 1.083 100 A CA -0.160 51.846 52.037 -0.053 0.000 0.768 100 A CB -0.274 18.689 19.000 -0.062 0.000 1.017 100 A HN 0.590 nan 8.150 nan 0.000 0.496 101 I N 3.732 124.284 120.570 -0.031 0.000 2.297 101 I HA 0.149 4.319 4.170 0.000 0.000 0.291 101 I C -0.080 175.951 176.117 -0.143 0.000 1.033 101 I CA -0.468 60.755 61.300 -0.127 0.000 1.253 101 I CB 1.163 39.044 38.000 -0.199 0.000 1.396 101 I HN 0.340 nan 8.210 nan 0.000 0.476 102 V N 6.780 126.546 119.914 -0.247 0.000 2.811 102 V HA -0.059 4.061 4.120 0.000 0.000 0.302 102 V C 1.305 177.298 176.094 -0.169 0.000 1.063 102 V CA -0.276 61.854 62.300 -0.284 0.000 1.088 102 V CB 0.787 32.255 31.823 -0.591 0.000 0.982 102 V HN 0.926 nan 8.190 nan 0.000 0.485 103 W N 2.087 123.344 121.300 -0.071 0.000 2.308 103 W HA -0.255 4.406 4.660 0.000 0.000 0.301 103 W C 1.415 177.869 176.519 -0.108 0.000 1.220 103 W CA 1.451 58.782 57.345 -0.023 0.000 1.240 103 W CB -0.882 28.648 29.460 0.118 0.000 1.142 103 W HN 0.659 nan 8.180 nan 0.000 0.521 104 Q N 0.591 119.993 119.800 -0.663 0.000 2.226 104 Q HA -0.102 4.239 4.340 0.000 0.000 0.204 104 Q C 1.475 177.215 176.000 -0.434 0.000 0.975 104 Q CA 1.019 56.351 55.803 -0.786 0.000 0.866 104 Q CB -0.249 27.901 28.738 -0.981 0.000 0.915 104 Q HN 0.201 nan 8.270 nan 0.000 0.440 105 C N 1.715 120.815 119.300 -0.334 0.000 2.642 105 C HA 0.032 4.492 4.460 0.000 0.000 0.420 105 C C 1.358 176.198 174.990 -0.250 0.000 1.349 105 C CA -0.325 58.529 59.018 -0.273 0.000 1.821 105 C CB -0.040 27.493 27.740 -0.346 0.000 2.637 105 C HN 0.365 nan 8.230 nan 0.000 0.605 106 R N 3.788 124.179 120.500 -0.181 0.000 2.388 106 R HA 0.033 4.373 4.340 0.000 0.000 0.247 106 R C 2.111 178.300 176.300 -0.186 0.000 0.931 106 R CA 0.095 56.112 56.100 -0.138 0.000 1.082 106 R CB -0.509 29.766 30.300 -0.042 0.000 1.135 106 R HN 0.864 nan 8.270 nan 0.000 0.525 107 R N 0.584 120.817 120.500 -0.445 0.000 2.152 107 R HA -0.064 4.276 4.340 0.000 0.000 0.232 107 R C 0.938 177.063 176.300 -0.292 0.000 1.117 107 R CA 1.853 57.607 56.100 -0.577 0.000 0.981 107 R CB -0.460 28.881 30.300 -1.599 0.000 0.870 107 R HN -0.009 nan 8.270 nan 0.000 0.451 108 T N -2.956 111.444 114.554 -0.257 0.000 3.235 108 T HA 0.424 4.774 4.350 0.000 0.000 0.251 108 T C 1.687 176.354 174.700 -0.056 0.000 1.060 108 T CA 0.133 62.174 62.100 -0.098 0.000 0.949 108 T CB 0.766 69.587 68.868 -0.078 0.000 1.020 108 T HN 0.315 nan 8.240 nan 0.000 0.564 109 A N 2.240 125.017 122.820 -0.073 0.000 1.927 109 A HA -0.232 4.088 4.320 0.000 0.000 0.220 109 A C 2.324 179.891 177.584 -0.027 0.000 1.185 109 A CA 2.046 54.031 52.037 -0.087 0.000 0.639 109 A CB -0.758 18.154 19.000 -0.146 0.000 0.820 109 A HN 0.702 nan 8.150 nan 0.000 0.451 110 E N -0.383 119.803 120.200 -0.023 0.000 2.072 110 E HA -0.124 4.226 4.350 0.000 0.000 0.190 110 E C 1.950 178.335 176.600 -0.357 0.000 0.982 110 E CA 1.003 57.331 56.400 -0.118 0.000 0.803 110 E CB -0.221 29.444 29.700 -0.059 0.000 0.755 110 E HN 0.670 nan 8.360 nan 0.000 0.453 111 I N 0.862 121.313 120.570 -0.199 0.000 2.208 111 I HA -0.358 3.812 4.170 0.000 0.000 0.245 111 I C 2.582 178.661 176.117 -0.062 0.000 1.097 111 I CA 0.880 62.091 61.300 -0.148 0.000 1.363 111 I CB -0.350 37.651 38.000 0.001 0.000 1.051 111 I HN 0.337 nan 8.210 nan 0.000 0.413 112 C N 0.542 119.829 119.300 -0.022 0.000 2.425 112 C HA -0.108 4.353 4.460 0.000 0.000 0.277 112 C C 2.695 177.723 174.990 0.062 0.000 1.280 112 C CA 0.512 59.553 59.018 0.039 0.000 1.744 112 C CB -0.970 26.797 27.740 0.046 0.000 1.989 112 C HN 0.480 nan 8.230 nan 0.000 0.491 113 E N 0.262 120.482 120.200 0.033 0.000 2.118 113 E HA -0.190 4.161 4.350 0.000 0.000 0.195 113 E C 1.630 178.348 176.600 0.195 0.000 0.992 113 E CA 1.411 57.881 56.400 0.115 0.000 0.804 113 E CB -0.536 29.236 29.700 0.121 0.000 0.741 113 E HN 0.786 nan 8.360 nan 0.000 0.458 114 H N -0.030 119.090 119.070 0.082 0.000 2.395 114 H HA 0.055 4.611 4.556 0.000 0.000 0.299 114 H C 2.364 177.722 175.328 0.050 0.000 1.070 114 H CA 0.370 56.454 56.048 0.061 0.000 1.356 114 H CB 0.184 29.977 29.762 0.051 0.000 1.401 114 H HN 0.039 nan 8.280 nan 0.000 0.524 115 L N 0.746 122.079 121.223 0.183 0.000 2.046 115 L HA -0.190 4.150 4.340 0.000 0.000 0.208 115 L C 2.580 179.511 176.870 0.102 0.000 1.077 115 L CA 1.329 56.238 54.840 0.114 0.000 0.747 115 L CB -0.283 41.833 42.059 0.095 0.000 0.896 115 L HN 0.209 nan 8.230 nan 0.000 0.432 116 K N 0.431 120.899 120.400 0.113 0.000 2.057 116 K HA -0.220 4.100 4.320 0.000 0.000 0.207 116 K C 2.383 179.041 176.600 0.097 0.000 1.049 116 K CA 1.210 57.559 56.287 0.104 0.000 0.931 116 K CB -0.073 32.497 32.500 0.117 0.000 0.714 116 K HN 0.094 nan 8.250 nan 0.000 0.440 117 R N 0.473 121.041 120.500 0.113 0.000 2.120 117 R HA -0.132 4.208 4.340 0.000 0.000 0.234 117 R C 0.552 176.888 176.300 0.060 0.000 1.123 117 R CA 1.929 58.083 56.100 0.091 0.000 0.975 117 R CB -0.157 30.207 30.300 0.107 0.000 0.866 117 R HN 0.182 nan 8.270 nan 0.000 0.446 118 D N -0.366 120.070 120.400 0.060 0.000 2.363 118 D HA 0.072 4.713 4.640 0.000 0.000 0.226 118 D C 0.817 177.134 176.300 0.028 0.000 1.020 118 D CA 1.084 55.102 54.000 0.031 0.000 0.892 118 D CB 0.192 41.007 40.800 0.025 0.000 0.900 118 D HN 0.554 nan 8.370 nan 0.000 0.531 119 G N 0.575 109.402 108.800 0.044 0.000 2.160 119 G HA2 -0.315 3.645 3.960 0.000 0.000 0.251 119 G HA3 -0.315 3.645 3.960 0.000 0.000 0.251 119 G C 0.954 175.886 174.900 0.053 0.000 1.008 119 G CA 0.290 45.416 45.100 0.044 0.000 0.724 119 G HN 0.436 nan 8.290 nan 0.000 0.514 120 L N -0.026 121.233 121.223 0.059 0.000 2.610 120 L HA 0.113 4.453 4.340 0.000 0.000 0.232 120 L C 2.402 179.335 176.870 0.106 0.000 1.149 120 L CA 1.122 56.013 54.840 0.084 0.000 0.872 120 L CB -0.145 41.954 42.059 0.067 0.000 0.992 120 L HN 0.582 nan 8.230 nan 0.000 0.447 121 E N 0.935 121.181 120.200 0.077 0.000 2.049 121 E HA -0.291 4.059 4.350 0.000 0.000 0.198 121 E C 1.386 178.015 176.600 0.048 0.000 1.007 121 E CA 2.085 58.519 56.400 0.056 0.000 0.809 121 E CB 0.144 29.873 29.700 0.049 0.000 0.749 121 E HN 0.427 nan 8.360 nan 0.000 0.450 122 D N -0.560 119.874 120.400 0.057 0.000 2.097 122 D HA -0.172 4.469 4.640 0.000 0.000 0.195 122 D C 1.736 178.052 176.300 0.026 0.000 0.989 122 D CA 1.086 55.106 54.000 0.034 0.000 0.827 122 D CB -0.652 40.169 40.800 0.036 0.000 0.966 122 D HN 0.321 nan 8.370 nan 0.000 0.456 123 Y N 1.409 121.701 120.300 -0.014 0.000 2.114 123 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 123 Y C 2.240 178.129 175.900 -0.019 0.000 1.165 123 Y CA 1.499 59.589 58.100 -0.017 0.000 1.148 123 Y CB -0.276 38.178 38.460 -0.011 0.000 0.972 123 Y HN -0.071 nan 8.280 nan 0.000 0.504 124 I N -0.208 120.428 120.570 0.110 0.000 2.252 124 I HA -0.298 3.873 4.170 0.000 0.000 0.245 124 I C 2.671 178.737 176.117 -0.086 0.000 1.102 124 I CA 1.738 63.058 61.300 0.033 0.000 1.385 124 I CB -0.436 37.594 38.000 0.051 0.000 1.064 124 I HN 0.178 nan 8.210 nan 0.000 0.414 125 R N 0.696 121.150 120.500 -0.076 0.000 2.073 125 R HA -0.108 4.232 4.340 0.000 0.000 0.229 125 R C 2.386 178.634 176.300 -0.087 0.000 1.120 125 R CA 1.642 57.693 56.100 -0.083 0.000 0.967 125 R CB -0.051 30.217 30.300 -0.054 0.000 0.862 125 R HN 0.147 nan 8.270 nan 0.000 0.436 126 S N 0.760 116.380 115.700 -0.133 0.000 2.383 126 S HA -0.033 4.437 4.470 0.000 0.000 0.227 126 S C 1.348 175.860 174.600 -0.148 0.000 1.026 126 S CA 1.248 59.350 58.200 -0.163 0.000 0.981 126 S CB -0.146 62.917 63.200 -0.228 0.000 0.818 126 S HN 0.475 nan 8.310 nan 0.000 0.472 127 N N 0.288 118.840 118.700 -0.247 0.000 2.415 127 N HA 0.015 4.755 4.740 0.000 0.000 0.174 127 N C 1.624 177.104 175.510 -0.050 0.000 1.048 127 N CA 1.475 54.419 53.050 -0.177 0.000 0.895 127 N CB 0.176 38.365 38.487 -0.496 0.000 1.036 127 N HN 0.594 nan 8.380 nan 0.000 0.449 128 T N -3.947 110.557 114.554 -0.082 0.000 2.959 128 T HA 0.315 4.665 4.350 0.000 0.000 0.254 128 T C 1.382 176.026 174.700 -0.094 0.000 1.003 128 T CA 0.824 62.880 62.100 -0.074 0.000 0.950 128 T CB 0.814 69.630 68.868 -0.087 0.000 1.090 128 T HN 0.182 nan 8.240 nan 0.000 0.503 129 G N 1.565 110.315 108.800 -0.083 0.000 2.179 129 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 129 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 129 G C -0.041 174.782 174.900 -0.127 0.000 0.977 129 G CA 0.433 45.491 45.100 -0.070 0.000 0.641 129 G HN 0.671 nan 8.290 nan 0.000 0.533 130 L N 0.375 121.454 121.223 -0.239 0.000 2.400 130 L HA 0.809 5.149 4.340 0.000 0.000 0.264 130 L C 1.109 177.791 176.870 -0.312 0.000 1.061 130 L CA -1.147 53.437 54.840 -0.427 0.000 0.799 130 L CB 1.398 42.915 42.059 -0.904 0.000 1.240 130 L HN 0.241 nan 8.230 nan 0.000 0.461 131 V N -1.412 118.288 119.914 -0.357 0.000 2.850 131 V HA 0.487 4.607 4.120 0.000 0.000 0.315 131 V C -0.080 175.950 176.094 -0.106 0.000 1.064 131 V CA -0.802 61.330 62.300 -0.280 0.000 0.979 131 V CB 1.765 33.219 31.823 -0.615 0.000 1.039 131 V HN 0.517 nan 8.190 nan 0.000 0.452 132 I N 2.933 123.482 120.570 -0.035 0.000 2.421 132 I HA 0.470 4.640 4.170 0.000 0.000 0.291 132 I C -0.207 175.979 176.117 0.115 0.000 1.089 132 I CA 0.802 62.145 61.300 0.071 0.000 1.354 132 I CB 0.090 38.133 38.000 0.071 0.000 1.413 132 I HN 0.921 nan 8.210 nan 0.000 0.513 133 D N 6.851 127.380 120.400 0.215 0.000 2.717 133 D HA 0.296 4.936 4.640 0.000 0.000 0.223 133 D C -2.271 174.150 176.300 0.202 0.000 1.240 133 D CA -1.285 52.851 54.000 0.226 0.000 0.801 133 D CB 2.379 43.367 40.800 0.314 0.000 1.556 133 D HN 0.021 nan 8.370 nan 0.000 0.462 134 P HA -0.110 nan 4.420 nan 0.000 0.229 134 P C 0.756 178.083 177.300 0.045 0.000 1.150 134 P CA 0.526 63.652 63.100 0.043 0.000 0.765 134 P CB -0.066 31.612 31.700 -0.037 0.000 0.783 135 Y N 0.315 120.530 120.300 -0.141 0.000 2.165 135 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 135 Y C 0.729 176.411 175.900 -0.364 0.000 1.155 135 Y CA 0.625 58.520 58.100 -0.342 0.000 1.164 135 Y CB -1.017 37.166 38.460 -0.460 0.000 0.978 135 Y HN -0.199 nan 8.280 nan 0.000 0.513 136 F N -0.855 119.149 119.950 0.090 0.000 2.380 136 F HA 0.264 4.791 4.527 0.000 0.000 0.321 136 F C 1.836 177.647 175.800 0.020 0.000 1.103 136 F CA -0.006 57.970 58.000 -0.040 0.000 1.067 136 F CB 0.564 39.538 39.000 -0.044 0.000 1.265 136 F HN -0.358 nan 8.300 nan 0.000 0.517 137 S N 0.704 116.549 115.700 0.242 0.000 2.383 137 S HA -0.089 4.381 4.470 0.000 0.000 0.227 137 S C 2.307 176.966 174.600 0.098 0.000 1.026 137 S CA 1.097 59.412 58.200 0.191 0.000 0.981 137 S CB -0.718 62.668 63.200 0.311 0.000 0.818 137 S HN 0.949 nan 8.310 nan 0.000 0.472 138 G N 2.202 111.050 108.800 0.081 0.000 2.476 138 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 138 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 138 G C 1.659 176.557 174.900 -0.003 0.000 1.164 138 G CA 1.848 46.940 45.100 -0.013 0.000 0.768 138 G HN 0.639 nan 8.290 nan 0.000 0.560 139 T N -0.916 113.666 114.554 0.047 0.000 2.915 139 T HA 0.047 4.397 4.350 0.000 0.000 0.269 139 T C 2.142 176.870 174.700 0.046 0.000 1.071 139 T CA 1.484 63.611 62.100 0.045 0.000 1.132 139 T CB -0.143 68.757 68.868 0.053 0.000 0.878 139 T HN 0.386 nan 8.240 nan 0.000 0.479 140 K N 0.793 121.208 120.400 0.025 0.000 2.062 140 K HA 0.079 4.399 4.320 0.000 0.000 0.205 140 K C 2.359 178.996 176.600 0.061 0.000 1.051 140 K CA 0.986 57.277 56.287 0.007 0.000 0.941 140 K CB -0.426 32.063 32.500 -0.018 0.000 0.719 140 K HN 0.189 nan 8.250 nan 0.000 0.440 141 V N 2.244 122.171 119.914 0.021 0.000 2.287 141 V HA -0.301 3.819 4.120 0.000 0.000 0.248 141 V C 2.401 178.487 176.094 -0.013 0.000 1.053 141 V CA 1.856 64.141 62.300 -0.025 0.000 1.027 141 V CB -0.471 31.218 31.823 -0.224 0.000 0.646 141 V HN 0.341 nan 8.190 nan 0.000 0.447 142 K N -1.078 119.316 120.400 -0.011 0.000 2.032 142 K HA -0.291 4.029 4.320 0.000 0.000 0.209 142 K C 2.039 178.649 176.600 0.015 0.000 1.048 142 K CA 2.322 58.605 56.287 -0.008 0.000 0.927 142 K CB -0.375 32.129 32.500 0.006 0.000 0.712 142 K HN 0.567 nan 8.250 nan 0.000 0.441 143 W N 1.289 122.516 121.300 -0.121 0.000 2.358 143 W HA -0.160 4.500 4.660 0.000 0.000 0.303 143 W C 1.601 178.016 176.519 -0.173 0.000 1.208 143 W CA 1.636 58.886 57.345 -0.157 0.000 1.274 143 W CB -0.094 29.220 29.460 -0.243 0.000 1.138 143 W HN 0.044 nan 8.180 nan 0.000 0.515 144 I N 0.202 120.888 120.570 0.193 0.000 2.179 144 I HA -0.351 3.819 4.170 0.000 0.000 0.242 144 I C 2.378 178.461 176.117 -0.056 0.000 1.088 144 I CA 1.370 62.712 61.300 0.070 0.000 1.357 144 I CB -0.766 37.301 38.000 0.112 0.000 1.051 144 I HN -0.012 nan 8.210 nan 0.000 0.409 145 L N 0.114 121.303 121.223 -0.056 0.000 2.083 145 L HA -0.239 4.102 4.340 0.000 0.000 0.209 145 L C 2.032 178.826 176.870 -0.126 0.000 1.083 145 L CA 1.208 56.000 54.840 -0.080 0.000 0.752 145 L CB -0.662 41.351 42.059 -0.077 0.000 0.899 145 L HN 0.250 nan 8.230 nan 0.000 0.433 146 D N -1.361 118.930 120.400 -0.181 0.000 2.178 146 D HA -0.189 4.451 4.640 0.000 0.000 0.202 146 D C 2.019 178.148 176.300 -0.286 0.000 0.974 146 D CA 1.117 54.982 54.000 -0.225 0.000 0.841 146 D CB 0.017 40.651 40.800 -0.278 0.000 0.953 146 D HN 0.368 nan 8.370 nan 0.000 0.478 147 H N -0.491 118.265 119.070 -0.523 0.000 2.415 147 H HA 0.127 4.683 4.556 0.000 0.000 0.297 147 H C -0.032 175.132 175.328 -0.274 0.000 1.048 147 H CA 0.686 56.389 56.048 -0.577 0.000 1.365 147 H CB 0.339 29.497 29.762 -1.007 0.000 1.421 147 H HN -0.182 nan 8.280 nan 0.000 0.533 148 V N 2.665 122.477 119.914 -0.171 0.000 2.304 148 V HA 0.070 4.190 4.120 0.000 0.000 0.269 148 V C -0.066 175.961 176.094 -0.111 0.000 1.036 148 V CA -0.686 61.545 62.300 -0.116 0.000 0.840 148 V CB 0.670 32.498 31.823 0.010 0.000 1.036 148 V HN 0.426 nan 8.190 nan 0.000 0.466 149 E N 4.144 124.266 120.200 -0.129 0.000 2.465 149 E HA 0.267 4.617 4.350 0.000 0.000 0.260 149 E C 1.311 177.872 176.600 -0.064 0.000 0.980 149 E CA 1.008 57.350 56.400 -0.096 0.000 0.927 149 E CB 0.294 29.939 29.700 -0.093 0.000 0.934 149 E HN 0.982 nan 8.360 nan 0.000 0.459 150 G N 3.022 111.787 108.800 -0.058 0.000 2.199 150 G HA2 -0.388 3.572 3.960 0.000 0.000 0.254 150 G HA3 -0.388 3.572 3.960 0.000 0.000 0.254 150 G C 0.983 175.856 174.900 -0.045 0.000 0.982 150 G CA 0.819 45.891 45.100 -0.046 0.000 0.632 150 G HN 0.812 nan 8.290 nan 0.000 0.529 151 S N 0.185 115.855 115.700 -0.050 0.000 2.368 151 S HA -0.029 4.441 4.470 0.000 0.000 0.224 151 S C 2.051 176.616 174.600 -0.058 0.000 1.029 151 S CA 1.453 59.624 58.200 -0.048 0.000 0.988 151 S CB -0.334 62.841 63.200 -0.042 0.000 0.838 151 S HN 0.598 nan 8.310 nan 0.000 0.462 152 R N 0.902 121.365 120.500 -0.062 0.000 2.105 152 R HA -0.059 4.281 4.340 0.000 0.000 0.239 152 R C 2.513 178.777 176.300 -0.059 0.000 1.135 152 R CA 1.581 57.642 56.100 -0.065 0.000 0.967 152 R CB -0.290 29.971 30.300 -0.065 0.000 0.861 152 R HN 0.430 nan 8.270 nan 0.000 0.442 153 E N 0.688 120.858 120.200 -0.051 0.000 2.107 153 E HA -0.092 4.258 4.350 0.000 0.000 0.191 153 E C 1.767 178.342 176.600 -0.043 0.000 0.982 153 E CA 1.233 57.607 56.400 -0.043 0.000 0.809 153 E CB 0.078 29.756 29.700 -0.037 0.000 0.756 153 E HN 0.159 nan 8.360 nan 0.000 0.459 154 R N -0.151 120.322 120.500 -0.045 0.000 2.096 154 R HA -0.055 4.285 4.340 0.000 0.000 0.235 154 R C 2.279 178.543 176.300 -0.060 0.000 1.127 154 R CA 1.202 57.274 56.100 -0.046 0.000 0.968 154 R CB -0.373 29.901 30.300 -0.043 0.000 0.861 154 R HN 0.198 nan 8.270 nan 0.000 0.440 155 A N 1.282 124.060 122.820 -0.072 0.000 1.898 155 A HA -0.138 4.182 4.320 0.000 0.000 0.216 155 A C 2.041 179.578 177.584 -0.078 0.000 1.181 155 A CA 1.042 53.024 52.037 -0.091 0.000 0.620 155 A CB -0.312 18.628 19.000 -0.099 0.000 0.819 155 A HN 0.211 nan 8.150 nan 0.000 0.442 156 R N -0.729 119.733 120.500 -0.064 0.000 2.237 156 R HA -0.007 4.333 4.340 0.000 0.000 0.219 156 R C 1.834 178.109 176.300 -0.041 0.000 1.080 156 R CA 1.014 57.083 56.100 -0.052 0.000 0.995 156 R CB -0.168 30.105 30.300 -0.045 0.000 0.875 156 R HN 0.439 nan 8.270 nan 0.000 0.462 157 R N -0.429 120.046 120.500 -0.040 0.000 2.310 157 R HA 0.064 4.404 4.340 0.000 0.000 0.202 157 R C 0.845 177.126 176.300 -0.030 0.000 0.933 157 R CA 0.556 56.638 56.100 -0.030 0.000 1.054 157 R CB 0.593 30.877 30.300 -0.026 0.000 0.985 157 R HN 0.360 nan 8.270 nan 0.000 0.489 158 G N 1.135 109.909 108.800 -0.045 0.000 2.141 158 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 158 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 158 G C 0.464 175.324 174.900 -0.066 0.000 0.982 158 G CA 0.272 45.343 45.100 -0.049 0.000 0.662 158 G HN 0.437 nan 8.290 nan 0.000 0.527 159 E N -0.834 119.322 120.200 -0.073 0.000 2.400 159 E HA 0.305 4.656 4.350 0.000 0.000 0.195 159 E C 0.809 177.333 176.600 -0.126 0.000 1.012 159 E CA 0.293 56.651 56.400 -0.070 0.000 0.875 159 E CB 0.360 30.033 29.700 -0.044 0.000 0.859 159 E HN 0.504 nan 8.360 nan 0.000 0.498 160 L N 1.741 122.855 121.223 -0.182 0.000 2.385 160 L HA 0.470 4.810 4.340 0.000 0.000 0.273 160 L C -0.801 175.822 176.870 -0.413 0.000 0.990 160 L CA -0.632 54.044 54.840 -0.274 0.000 0.821 160 L CB 1.868 43.820 42.059 -0.179 0.000 1.279 160 L HN -0.070 nan 8.230 nan 0.000 0.412 161 L N 2.765 123.522 121.223 -0.778 0.000 2.334 161 L HA 0.520 4.860 4.340 0.000 0.000 0.276 161 L C -0.729 175.569 176.870 -0.953 0.000 1.014 161 L CA -0.584 53.634 54.840 -1.037 0.000 0.815 161 L CB 2.180 43.123 42.059 -1.860 0.000 1.268 161 L HN 0.386 nan 8.230 nan 0.000 0.428 162 F N 1.280 120.878 119.950 -0.585 0.000 2.422 162 F HA 0.817 5.344 4.527 0.000 0.000 0.333 162 F C 0.102 175.851 175.800 -0.085 0.000 1.095 162 F CA -0.451 57.360 58.000 -0.315 0.000 1.038 162 F CB 1.787 40.680 39.000 -0.179 0.000 1.156 162 F HN 0.354 nan 8.300 nan 0.000 0.483 163 G N 2.911 111.176 108.800 -0.892 0.000 2.759 163 G HA2 0.461 4.421 3.960 0.000 0.000 0.297 163 G HA3 0.461 4.421 3.960 0.000 0.000 0.297 163 G C -0.970 173.561 174.900 -0.615 0.000 1.434 163 G CA -0.397 44.323 45.100 -0.633 0.000 0.980 163 G HN 0.899 nan 8.290 nan 0.000 0.531 164 T N -0.926 113.327 114.554 -0.502 0.000 2.689 164 T HA 0.260 4.610 4.350 0.000 0.000 0.308 164 T C 1.618 176.327 174.700 0.015 0.000 1.021 164 T CA 0.070 62.094 62.100 -0.126 0.000 0.973 164 T CB 0.933 69.784 68.868 -0.029 0.000 1.113 164 T HN 0.360 nan 8.240 nan 0.000 0.522 165 V N 2.009 121.964 119.914 0.070 0.000 2.427 165 V HA -0.146 3.974 4.120 0.000 0.000 0.248 165 V C 2.767 178.947 176.094 0.143 0.000 1.051 165 V CA 2.068 64.455 62.300 0.145 0.000 1.048 165 V CB -1.098 30.817 31.823 0.154 0.000 0.666 165 V HN 1.045 nan 8.190 nan 0.000 0.456 166 D N 0.043 120.482 120.400 0.066 0.000 2.133 166 D HA -0.256 4.384 4.640 0.000 0.000 0.192 166 D C 1.880 178.201 176.300 0.036 0.000 1.001 166 D CA 2.334 56.346 54.000 0.021 0.000 0.844 166 D CB -0.825 39.946 40.800 -0.049 0.000 0.944 166 D HN 0.427 nan 8.370 nan 0.000 0.447 167 T N -0.120 114.472 114.554 0.064 0.000 2.777 167 T HA -0.128 4.222 4.350 0.000 0.000 0.266 167 T C 1.502 176.375 174.700 0.289 0.000 1.040 167 T CA 1.076 63.266 62.100 0.150 0.000 1.141 167 T CB -0.595 68.339 68.868 0.110 0.000 0.868 167 T HN 0.419 nan 8.240 nan 0.000 0.444 168 W N 1.906 123.192 121.300 -0.023 0.000 2.355 168 W HA -0.120 4.540 4.660 0.000 0.000 0.309 168 W C 1.613 178.008 176.519 -0.207 0.000 1.206 168 W CA 0.842 57.986 57.345 -0.336 0.000 1.284 168 W CB -0.491 28.733 29.460 -0.393 0.000 1.145 168 W HN 0.218 nan 8.180 nan 0.000 0.502 169 L N 0.664 121.811 121.223 -0.126 0.000 1.994 169 L HA -0.277 4.063 4.340 0.000 0.000 0.208 169 L C 2.612 179.376 176.870 -0.176 0.000 1.071 169 L CA 1.624 56.356 54.840 -0.180 0.000 0.745 169 L CB -0.999 41.091 42.059 0.052 0.000 0.892 169 L HN -0.051 nan 8.230 nan 0.000 0.431 170 I N -1.676 118.862 120.570 -0.053 0.000 2.286 170 I HA -0.313 3.857 4.170 0.000 0.000 0.248 170 I C 2.369 178.453 176.117 -0.054 0.000 1.115 170 I CA 1.436 62.717 61.300 -0.031 0.000 1.392 170 I CB -0.313 37.683 38.000 -0.006 0.000 1.065 170 I HN 0.398 nan 8.210 nan 0.000 0.418 171 W N 2.214 123.392 121.300 -0.204 0.000 2.354 171 W HA -0.205 4.455 4.660 0.000 0.000 0.315 171 W C 2.515 178.757 176.519 -0.461 0.000 1.206 171 W CA 1.414 58.640 57.345 -0.198 0.000 1.290 171 W CB 0.024 29.470 29.460 -0.024 0.000 1.152 171 W HN -0.182 nan 8.180 nan 0.000 0.489 172 K N -0.074 119.954 120.400 -0.620 0.000 2.097 172 K HA -0.158 4.162 4.320 0.000 0.000 0.206 172 K C 1.935 178.015 176.600 -0.867 0.000 1.049 172 K CA 1.895 57.491 56.287 -1.153 0.000 0.933 172 K CB -0.894 30.232 32.500 -2.290 0.000 0.717 172 K HN 0.368 nan 8.250 nan 0.000 0.442 173 M N 0.411 119.707 119.600 -0.506 0.000 2.492 173 M HA -0.067 4.413 4.480 0.000 0.000 0.262 173 M C 1.407 177.607 176.300 -0.166 0.000 1.090 173 M CA 1.300 56.518 55.300 -0.137 0.000 1.110 173 M CB -0.085 32.528 32.600 0.020 0.000 1.407 173 M HN 0.093 nan 8.290 nan 0.000 0.470 174 T N -3.372 111.022 114.554 -0.266 0.000 3.134 174 T HA 0.172 4.522 4.350 0.000 0.000 0.260 174 T C 0.451 174.937 174.700 -0.356 0.000 1.027 174 T CA -0.357 61.600 62.100 -0.238 0.000 0.913 174 T CB -0.009 68.752 68.868 -0.178 0.000 1.046 174 T HN 0.424 nan 8.240 nan 0.000 0.553 175 Q N 0.435 119.952 119.800 -0.472 0.000 2.457 175 Q HA -0.242 4.098 4.340 0.000 0.000 0.283 175 Q C 1.121 176.656 176.000 -0.774 0.000 1.234 175 Q CA 0.680 56.152 55.803 -0.551 0.000 0.877 175 Q CB -2.175 26.374 28.738 -0.315 0.000 1.250 175 Q HN 1.130 nan 8.270 nan 0.000 0.481 176 G N -0.624 107.421 108.800 -1.260 0.000 2.157 176 G HA2 -0.357 3.604 3.960 0.000 0.000 0.248 176 G HA3 -0.357 3.604 3.960 0.000 0.000 0.248 176 G C 0.691 175.241 174.900 -0.583 0.000 0.979 176 G CA 0.470 44.619 45.100 -1.584 0.000 0.650 176 G HN 0.431 nan 8.290 nan 0.000 0.529 177 R N -0.814 119.454 120.500 -0.386 0.000 2.119 177 R HA 0.239 4.579 4.340 0.000 0.000 0.222 177 R C 0.612 176.896 176.300 -0.027 0.000 1.088 177 R CA 1.381 57.395 56.100 -0.144 0.000 0.984 177 R CB 0.269 30.500 30.300 -0.115 0.000 0.884 177 R HN 0.366 nan 8.270 nan 0.000 0.447 178 V N 0.966 120.868 119.914 -0.020 0.000 2.531 178 V HA 0.177 4.297 4.120 0.000 0.000 0.301 178 V C -0.722 175.558 176.094 0.310 0.000 1.034 178 V CA -0.815 61.555 62.300 0.116 0.000 0.865 178 V CB 1.699 33.567 31.823 0.076 0.000 0.995 178 V HN 0.228 nan 8.190 nan 0.000 0.424 179 H N 4.051 123.262 119.070 0.235 0.000 2.736 179 H HA 0.740 5.296 4.556 0.000 0.000 0.271 179 H C -1.667 173.755 175.328 0.157 0.000 1.184 179 H CA -0.210 56.018 56.048 0.300 0.000 1.378 179 H CB 1.761 31.713 29.762 0.316 0.000 1.428 179 H HN 0.508 nan 8.280 nan 0.000 0.500 180 V N 3.739 123.643 119.914 -0.015 0.000 3.078 180 V HA 0.503 4.623 4.120 0.000 0.000 0.311 180 V C -0.816 175.165 176.094 -0.190 0.000 1.138 180 V CA -0.321 61.899 62.300 -0.133 0.000 1.007 180 V CB 2.733 34.477 31.823 -0.132 0.000 1.045 180 V HN 0.765 nan 8.190 nan 0.000 0.432 181 T N 1.737 116.153 114.554 -0.230 0.000 2.841 181 T HA 0.492 4.843 4.350 0.000 0.000 0.296 181 T C -1.799 172.675 174.700 -0.376 0.000 1.166 181 T CA -0.364 61.576 62.100 -0.267 0.000 1.007 181 T CB 1.690 70.456 68.868 -0.169 0.000 1.253 181 T HN 1.014 nan 8.240 nan 0.000 0.511 182 D N 0.440 120.618 120.400 -0.370 0.000 2.442 182 D HA 0.231 4.871 4.640 0.000 0.000 0.254 182 D C 0.658 176.671 176.300 -0.478 0.000 1.069 182 D CA -0.495 53.254 54.000 -0.419 0.000 1.017 182 D CB 0.545 41.192 40.800 -0.254 0.000 1.172 182 D HN 0.522 nan 8.370 nan 0.000 0.561 183 Y N -0.154 119.978 120.300 -0.281 0.000 2.165 183 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 183 Y C 2.891 178.594 175.900 -0.329 0.000 1.155 183 Y CA 2.183 60.060 58.100 -0.372 0.000 1.164 183 Y CB -1.089 37.252 38.460 -0.199 0.000 0.978 183 Y HN 0.620 nan 8.280 nan 0.000 0.513 184 T N -2.072 112.431 114.554 -0.085 0.000 2.708 184 T HA -0.185 4.165 4.350 0.000 0.000 0.266 184 T C 1.849 176.485 174.700 -0.107 0.000 1.037 184 T CA 1.563 63.614 62.100 -0.081 0.000 1.146 184 T CB -0.535 68.291 68.868 -0.069 0.000 0.865 184 T HN 0.254 nan 8.240 nan 0.000 0.435 185 N N 2.083 120.700 118.700 -0.139 0.000 2.084 185 N HA 0.027 4.767 4.740 0.000 0.000 0.190 185 N C 2.346 177.789 175.510 -0.112 0.000 1.030 185 N CA 1.596 54.581 53.050 -0.108 0.000 0.849 185 N CB -0.734 37.690 38.487 -0.105 0.000 1.012 185 N HN 0.622 nan 8.380 nan 0.000 0.423 186 A N 0.947 123.600 122.820 -0.279 0.000 1.978 186 A HA -0.156 4.164 4.320 0.000 0.000 0.220 186 A C 2.345 179.787 177.584 -0.236 0.000 1.170 186 A CA 2.066 53.858 52.037 -0.409 0.000 0.636 186 A CB -0.751 17.480 19.000 -1.281 0.000 0.810 186 A HN 0.485 nan 8.150 nan 0.000 0.448 187 S N -0.618 114.974 115.700 -0.180 0.000 2.469 187 S HA -0.104 4.366 4.470 0.000 0.000 0.238 187 S C 1.552 176.176 174.600 0.039 0.000 0.998 187 S CA 0.892 59.119 58.200 0.045 0.000 0.957 187 S CB -0.270 62.959 63.200 0.048 0.000 0.764 187 S HN 0.521 nan 8.310 nan 0.000 0.514 188 R N 1.483 122.005 120.500 0.037 0.000 2.317 188 R HA 0.156 4.496 4.340 0.000 0.000 0.208 188 R C 1.874 178.272 176.300 0.163 0.000 0.914 188 R CA 1.037 57.188 56.100 0.084 0.000 1.060 188 R CB -1.243 29.100 30.300 0.072 0.000 1.015 188 R HN 0.798 nan 8.270 nan 0.000 0.498 189 T N -2.935 111.722 114.554 0.172 0.000 3.067 189 T HA 0.078 4.428 4.350 0.000 0.000 0.257 189 T C 1.311 176.115 174.700 0.173 0.000 1.105 189 T CA 0.161 62.408 62.100 0.245 0.000 1.104 189 T CB 0.020 69.111 68.868 0.371 0.000 0.925 189 T HN 0.162 nan 8.240 nan 0.000 0.498 190 M N -0.248 119.403 119.600 0.085 0.000 2.835 190 M HA -0.175 4.305 4.480 0.000 0.000 0.177 190 M C -0.129 176.248 176.300 0.128 0.000 0.640 190 M CA 0.848 56.169 55.300 0.035 0.000 0.635 190 M CB -1.233 31.379 32.600 0.020 0.000 2.307 190 M HN 0.417 nan 8.290 nan 0.000 0.400 191 L N -1.285 120.083 121.223 0.242 0.000 2.766 191 L HA 0.331 4.671 4.340 0.000 0.000 0.242 191 L C 0.197 177.397 176.870 0.550 0.000 1.136 191 L CA -0.154 54.888 54.840 0.337 0.000 0.933 191 L CB 0.317 42.557 42.059 0.302 0.000 1.241 191 L HN 0.308 nan 8.230 nan 0.000 0.522 192 F N 1.099 121.177 119.950 0.213 0.000 2.493 192 F HA 0.418 4.945 4.527 0.000 0.000 0.329 192 F C 0.084 175.880 175.800 -0.006 0.000 1.126 192 F CA -0.871 57.154 58.000 0.042 0.000 0.937 192 F CB 1.245 40.143 39.000 -0.170 0.000 1.146 192 F HN -0.169 nan 8.300 nan 0.000 0.442 193 N N 6.919 125.284 118.700 -0.558 0.000 2.401 193 N HA 0.092 4.832 4.740 0.000 0.000 0.255 193 N C 1.044 176.245 175.510 -0.516 0.000 1.110 193 N CA -0.110 52.712 53.050 -0.380 0.000 0.949 193 N CB 0.771 39.098 38.487 -0.266 0.000 1.110 193 N HN 0.874 nan 8.380 nan 0.000 0.490 194 I N 1.276 121.696 120.570 -0.249 0.000 3.176 194 I HA -0.044 4.126 4.170 0.000 0.000 0.275 194 I C 0.651 176.582 176.117 -0.311 0.000 1.298 194 I CA 0.696 61.881 61.300 -0.193 0.000 1.445 194 I CB -0.121 37.831 38.000 -0.080 0.000 1.075 194 I HN 0.424 nan 8.210 nan 0.000 0.482 195 H N 1.202 120.220 119.070 -0.087 0.000 2.422 195 H HA 0.085 4.641 4.556 0.000 0.000 0.303 195 H C 2.288 177.554 175.328 -0.104 0.000 1.033 195 H CA 1.758 57.760 56.048 -0.077 0.000 1.335 195 H CB -0.069 29.618 29.762 -0.125 0.000 1.458 195 H HN 0.476 nan 8.280 nan 0.000 0.556 196 T N -0.366 114.160 114.554 -0.047 0.000 3.088 196 T HA 0.105 4.455 4.350 0.000 0.000 0.259 196 T C 1.042 175.643 174.700 -0.165 0.000 1.122 196 T CA -0.054 61.993 62.100 -0.089 0.000 1.095 196 T CB -0.292 68.516 68.868 -0.100 0.000 0.930 196 T HN 0.276 nan 8.240 nan 0.000 0.508 197 L N 0.988 122.030 121.223 -0.302 0.000 3.548 197 L HA -0.140 4.200 4.340 0.000 0.000 0.443 197 L C -0.497 176.178 176.870 -0.325 0.000 1.286 197 L CA 0.385 55.044 54.840 -0.301 0.000 0.863 197 L CB -1.808 40.164 42.059 -0.146 0.000 1.734 197 L HN 0.471 nan 8.230 nan 0.000 0.873 198 D N -1.638 118.291 120.400 -0.785 0.000 2.599 198 D HA 0.376 5.016 4.640 0.000 0.000 0.252 198 D C -0.534 175.375 176.300 -0.653 0.000 1.232 198 D CA -0.415 53.290 54.000 -0.491 0.000 0.819 198 D CB 0.860 41.579 40.800 -0.135 0.000 1.401 198 D HN 0.043 nan 8.370 nan 0.000 0.429 199 W N 0.674 121.977 121.300 0.006 0.000 2.253 199 W HA 0.168 4.828 4.660 0.000 0.000 0.348 199 W C 0.551 177.055 176.519 -0.025 0.000 1.267 199 W CA 0.021 57.407 57.345 0.067 0.000 1.298 199 W CB 0.227 29.762 29.460 0.125 0.000 1.181 199 W HN 0.234 nan 8.180 nan 0.000 0.585 200 D N 1.325 121.898 120.400 0.289 0.000 2.414 200 D HA 0.109 4.749 4.640 0.000 0.000 0.232 200 D C 0.426 176.826 176.300 0.166 0.000 1.070 200 D CA -0.315 53.788 54.000 0.172 0.000 0.839 200 D CB 0.860 41.760 40.800 0.166 0.000 1.079 200 D HN 0.199 nan 8.370 nan 0.000 0.521 201 D N 2.502 122.977 120.400 0.124 0.000 2.178 201 D HA -0.127 4.513 4.640 0.000 0.000 0.202 201 D C 1.630 177.950 176.300 0.034 0.000 0.974 201 D CA 0.733 54.776 54.000 0.072 0.000 0.841 201 D CB 0.227 41.060 40.800 0.055 0.000 0.953 201 D HN 0.450 nan 8.370 nan 0.000 0.478 202 K N -0.012 120.408 120.400 0.033 0.000 2.057 202 K HA -0.124 4.197 4.320 0.000 0.000 0.207 202 K C 1.819 178.390 176.600 -0.049 0.000 1.049 202 K CA 0.953 57.202 56.287 -0.064 0.000 0.931 202 K CB 0.095 32.458 32.500 -0.229 0.000 0.714 202 K HN -0.033 nan 8.250 nan 0.000 0.440 203 M N 0.722 120.344 119.600 0.036 0.000 2.200 203 M HA -0.060 4.420 4.480 0.000 0.000 0.265 203 M C 2.139 178.446 176.300 0.012 0.000 1.066 203 M CA 1.222 56.550 55.300 0.047 0.000 1.127 203 M CB -0.727 31.942 32.600 0.117 0.000 1.379 203 M HN 0.174 nan 8.290 nan 0.000 0.420 204 L N -0.368 120.862 121.223 0.013 0.000 2.083 204 L HA -0.215 4.125 4.340 0.000 0.000 0.209 204 L C 2.274 179.117 176.870 -0.046 0.000 1.083 204 L CA 1.278 56.096 54.840 -0.037 0.000 0.752 204 L CB -0.606 41.424 42.059 -0.047 0.000 0.899 204 L HN 0.345 nan 8.230 nan 0.000 0.433 205 E N -0.614 119.565 120.200 -0.036 0.000 2.072 205 E HA -0.196 4.154 4.350 0.000 0.000 0.191 205 E C 2.236 178.810 176.600 -0.044 0.000 0.985 205 E CA 1.048 57.423 56.400 -0.043 0.000 0.801 205 E CB -0.063 29.611 29.700 -0.044 0.000 0.750 205 E HN 0.206 nan 8.360 nan 0.000 0.452 206 V N 0.648 120.536 119.914 -0.044 0.000 2.667 206 V HA -0.118 4.002 4.120 0.000 0.000 0.252 206 V C 1.575 177.657 176.094 -0.021 0.000 1.065 206 V CA 1.306 63.584 62.300 -0.037 0.000 1.083 206 V CB -0.001 31.794 31.823 -0.045 0.000 0.692 206 V HN 0.221 nan 8.190 nan 0.000 0.468 207 L N -0.389 120.818 121.223 -0.026 0.000 2.607 207 L HA 0.306 4.646 4.340 0.000 0.000 0.228 207 L C 0.865 177.708 176.870 -0.045 0.000 1.123 207 L CA 0.577 55.402 54.840 -0.026 0.000 0.890 207 L CB 0.036 42.077 42.059 -0.030 0.000 1.103 207 L HN 0.313 nan 8.230 nan 0.000 0.468 208 D N 1.474 121.843 120.400 -0.052 0.000 2.718 208 D HA -0.212 4.428 4.640 0.000 0.000 0.242 208 D C -0.397 175.853 176.300 -0.082 0.000 1.123 208 D CA 0.579 54.543 54.000 -0.060 0.000 0.690 208 D CB -0.992 39.778 40.800 -0.052 0.000 1.059 208 D HN 0.217 nan 8.370 nan 0.000 0.429 209 I N 1.133 121.642 120.570 -0.103 0.000 2.330 209 I HA 0.315 4.485 4.170 0.000 0.000 0.289 209 I C -1.876 174.151 176.117 -0.150 0.000 1.001 209 I CA -1.924 59.288 61.300 -0.146 0.000 1.193 209 I CB 1.535 39.412 38.000 -0.206 0.000 1.345 209 I HN -0.117 nan 8.210 nan 0.000 0.461 210 P HA 0.116 nan 4.420 nan 0.000 0.271 210 P C 0.472 177.675 177.300 -0.160 0.000 1.226 210 P CA -0.304 62.722 63.100 -0.124 0.000 0.765 210 P CB 0.665 32.303 31.700 -0.104 0.000 0.835 211 R N 2.644 123.057 120.500 -0.144 0.000 2.241 211 R HA -0.181 4.159 4.340 0.000 0.000 0.224 211 R C 1.020 177.223 176.300 -0.162 0.000 1.101 211 R CA 1.541 57.531 56.100 -0.184 0.000 0.995 211 R CB -0.053 30.180 30.300 -0.111 0.000 0.870 211 R HN 0.383 nan 8.270 nan 0.000 0.463 212 E N 0.135 120.268 120.200 -0.111 0.000 2.274 212 E HA -0.151 4.199 4.350 0.000 0.000 0.194 212 E C 1.587 178.137 176.600 -0.082 0.000 0.996 212 E CA 1.310 57.665 56.400 -0.075 0.000 0.840 212 E CB -0.025 29.638 29.700 -0.061 0.000 0.772 212 E HN 0.562 nan 8.360 nan 0.000 0.491 213 M N -0.768 118.759 119.600 -0.120 0.000 2.618 213 M HA 0.175 4.655 4.480 0.000 0.000 0.240 213 M C -0.021 176.286 176.300 0.010 0.000 1.123 213 M CA 0.480 55.718 55.300 -0.104 0.000 1.060 213 M CB 0.033 32.554 32.600 -0.132 0.000 1.535 213 M HN -0.138 nan 8.290 nan 0.000 0.507 214 L N 2.985 124.158 121.223 -0.083 0.000 2.357 214 L HA 0.507 4.848 4.340 0.000 0.000 0.273 214 L C -2.049 174.796 176.870 -0.041 0.000 1.080 214 L CA -2.128 52.618 54.840 -0.158 0.000 0.803 214 L CB 0.619 42.204 42.059 -0.790 0.000 1.174 214 L HN -0.014 nan 8.230 nan 0.000 0.443 215 P HA 0.197 nan 4.420 nan 0.000 0.284 215 P C -1.121 176.255 177.300 0.126 0.000 1.292 215 P CA -0.670 62.212 63.100 -0.363 0.000 0.800 215 P CB 0.816 32.129 31.700 -0.645 0.000 1.188 216 E N -0.294 119.937 120.200 0.051 0.000 2.354 216 E HA 0.247 4.597 4.350 0.000 0.000 0.269 216 E C -0.406 176.200 176.600 0.010 0.000 1.036 216 E CA -0.481 55.987 56.400 0.114 0.000 0.876 216 E CB 0.709 30.452 29.700 0.072 0.000 1.009 216 E HN 0.139 nan 8.360 nan 0.000 0.416 217 V N 4.731 124.617 119.914 -0.047 0.000 2.394 217 V HA 0.372 4.492 4.120 0.000 0.000 0.282 217 V C 0.439 176.280 176.094 -0.421 0.000 1.031 217 V CA -0.593 61.507 62.300 -0.333 0.000 0.881 217 V CB 1.046 32.562 31.823 -0.513 0.000 0.982 217 V HN 0.458 nan 8.190 nan 0.000 0.451 218 R N 2.753 122.927 120.500 -0.543 0.000 2.905 218 R HA 0.569 4.909 4.340 0.000 0.000 0.260 218 R C -0.256 175.705 176.300 -0.565 0.000 1.086 218 R CA -1.236 54.615 56.100 -0.416 0.000 0.978 218 R CB 1.432 31.725 30.300 -0.012 0.000 1.215 218 R HN 0.571 nan 8.270 nan 0.000 0.480 219 R N -0.019 120.402 120.500 -0.132 0.000 2.697 219 R HA 0.003 4.343 4.340 0.000 0.000 0.265 219 R C 0.794 177.157 176.300 0.105 0.000 1.009 219 R CA 0.416 56.566 56.100 0.083 0.000 1.099 219 R CB 0.395 30.772 30.300 0.128 0.000 0.965 219 R HN 0.534 nan 8.270 nan 0.000 0.428 220 S N 0.076 115.822 115.700 0.076 0.000 2.522 220 S HA -0.052 4.418 4.470 0.000 0.000 0.227 220 S C 0.497 175.147 174.600 0.083 0.000 0.986 220 S CA 0.536 58.767 58.200 0.051 0.000 0.929 220 S CB 0.271 63.432 63.200 -0.064 0.000 0.769 220 S HN 0.514 nan 8.310 nan 0.000 0.529 221 S N 1.221 116.946 115.700 0.042 0.000 2.652 221 S HA 0.509 4.979 4.470 0.000 0.000 0.252 221 S C -1.076 173.473 174.600 -0.084 0.000 1.219 221 S CA -0.570 57.623 58.200 -0.012 0.000 1.151 221 S CB 0.525 63.719 63.200 -0.010 0.000 1.080 221 S HN 0.383 nan 8.310 nan 0.000 0.481 222 E N 3.162 123.188 120.200 -0.290 0.000 2.431 222 E HA 0.222 4.572 4.350 0.000 0.000 0.287 222 E C -1.512 174.622 176.600 -0.776 0.000 1.032 222 E CA -0.667 55.494 56.400 -0.398 0.000 0.839 222 E CB 1.256 30.787 29.700 -0.281 0.000 1.218 222 E HN 0.395 nan 8.360 nan 0.000 0.424 223 V N 5.243 124.892 119.914 -0.442 0.000 2.458 223 V HA -0.024 4.096 4.120 0.000 0.000 0.287 223 V C 0.199 176.076 176.094 -0.361 0.000 1.009 223 V CA 0.883 62.958 62.300 -0.374 0.000 1.091 223 V CB -0.327 31.401 31.823 -0.158 0.000 0.960 223 V HN 0.649 nan 8.190 nan 0.000 0.476 224 Y N 3.215 123.512 120.300 -0.005 0.000 2.507 224 Y HA 0.535 5.085 4.550 0.000 0.000 0.263 224 Y C 1.421 177.319 175.900 -0.003 0.000 1.093 224 Y CA 0.533 58.629 58.100 -0.006 0.000 1.285 224 Y CB 0.639 39.093 38.460 -0.010 0.000 1.115 224 Y HN 0.814 nan 8.280 nan 0.000 0.533 225 G N 0.160 109.019 108.800 0.099 0.000 2.345 225 G HA2 0.380 4.340 3.960 0.000 0.000 0.285 225 G HA3 0.380 4.340 3.960 0.000 0.000 0.285 225 G C -2.017 172.904 174.900 0.035 0.000 1.297 225 G CA -0.927 44.208 45.100 0.058 0.000 0.875 225 G HN 0.054 nan 8.290 nan 0.000 0.506 226 Q N -1.674 118.134 119.800 0.014 0.000 2.462 226 Q HA 0.738 5.078 4.340 0.000 0.000 0.285 226 Q C -1.518 174.476 176.000 -0.010 0.000 1.035 226 Q CA -0.958 54.847 55.803 0.003 0.000 0.799 226 Q CB 2.342 31.077 28.738 -0.006 0.000 1.452 226 Q HN 0.756 nan 8.270 nan 0.000 0.404 227 T N 1.337 115.887 114.554 -0.007 0.000 2.848 227 T HA 0.379 4.729 4.350 0.000 0.000 0.285 227 T C -1.241 173.452 174.700 -0.011 0.000 0.995 227 T CA -0.745 61.347 62.100 -0.013 0.000 0.970 227 T CB 0.679 69.548 68.868 0.002 0.000 0.976 227 T HN 0.671 nan 8.240 nan 0.000 0.441 228 N N 5.803 124.492 118.700 -0.017 0.000 2.442 228 N HA 0.272 5.012 4.740 0.000 0.000 0.265 228 N C -0.468 175.038 175.510 -0.007 0.000 1.138 228 N CA -0.490 52.552 53.050 -0.015 0.000 0.956 228 N CB 0.205 38.680 38.487 -0.020 0.000 1.067 228 N HN 0.336 nan 8.380 nan 0.000 0.474 235 T N 1.635 116.183 114.554 -0.009 0.000 2.946 235 T HA 0.237 4.587 4.350 0.000 0.000 0.312 235 T C 0.589 175.282 174.700 -0.011 0.000 1.066 235 T CA -0.054 62.040 62.100 -0.009 0.000 1.138 235 T CB 0.739 69.603 68.868 -0.007 0.000 1.014 235 T HN 0.501 nan 8.240 nan 0.000 0.544 236 R N 1.795 122.287 120.500 -0.012 0.000 2.308 236 R HA 0.436 4.776 4.340 0.000 0.000 0.305 236 R C -0.266 176.026 176.300 -0.012 0.000 1.053 236 R CA -0.449 55.643 56.100 -0.013 0.000 0.957 236 R CB 0.733 31.023 30.300 -0.015 0.000 1.022 236 R HN 0.595 nan 8.270 nan 0.000 0.461 237 I N 4.779 125.342 120.570 -0.011 0.000 2.377 237 I HA 0.246 4.417 4.170 0.000 0.000 0.293 237 I C -2.090 174.022 176.117 -0.009 0.000 0.987 237 I CA -2.649 58.643 61.300 -0.013 0.000 1.185 237 I CB 1.877 39.869 38.000 -0.013 0.000 1.341 237 I HN 0.206 nan 8.210 nan 0.000 0.455 238 P HA 0.101 nan 4.420 nan 0.000 0.263 238 P C -0.751 176.552 177.300 0.005 0.000 1.195 238 P CA 0.340 63.432 63.100 -0.013 0.000 0.762 238 P CB 0.261 31.944 31.700 -0.029 0.000 0.799 239 I N 2.722 123.313 120.570 0.035 0.000 2.315 239 I HA 0.196 4.366 4.170 0.000 0.000 0.291 239 I C 0.873 177.050 176.117 0.100 0.000 1.006 239 I CA 0.308 61.666 61.300 0.096 0.000 1.265 239 I CB 0.986 39.072 38.000 0.144 0.000 1.387 239 I HN 0.339 nan 8.210 nan 0.000 0.475 240 S N 2.807 118.549 115.700 0.070 0.000 2.998 240 S HA 0.378 4.848 4.470 0.000 0.000 0.256 240 S C 0.016 174.604 174.600 -0.021 0.000 0.970 240 S CA -0.365 57.752 58.200 -0.140 0.000 1.238 240 S CB 0.519 63.646 63.200 -0.121 0.000 1.170 240 S HN 0.732 nan 8.310 nan 0.000 0.663 241 G N 1.050 109.990 108.800 0.232 0.000 2.740 241 G HA2 0.711 4.671 3.960 0.000 0.000 0.296 241 G HA3 0.711 4.671 3.960 0.000 0.000 0.296 241 G C -1.446 173.601 174.900 0.246 0.000 1.439 241 G CA -0.661 44.574 45.100 0.225 0.000 1.066 241 G HN 0.347 nan 8.290 nan 0.000 0.527 242 I N 1.045 121.718 120.570 0.173 0.000 2.607 242 I HA 0.711 4.881 4.170 0.000 0.000 0.290 242 I C -0.107 175.984 176.117 -0.042 0.000 1.129 242 I CA -0.828 60.472 61.300 -0.000 0.000 1.042 242 I CB 2.376 40.263 38.000 -0.188 0.000 1.242 242 I HN 0.739 nan 8.210 nan 0.000 0.421 243 A N 3.728 126.517 122.820 -0.051 0.000 2.594 243 A HA 0.819 5.139 4.320 0.000 0.000 0.295 243 A C -0.300 177.249 177.584 -0.059 0.000 1.071 243 A CA -0.538 51.457 52.037 -0.070 0.000 0.685 243 A CB 1.396 20.350 19.000 -0.078 0.000 1.285 243 A HN 0.807 nan 8.150 nan 0.000 0.405 244 G N 0.428 109.187 108.800 -0.068 0.000 2.484 244 G HA2 0.335 4.295 3.960 0.000 0.000 0.235 244 G HA3 0.335 4.295 3.960 0.000 0.000 0.235 244 G C 0.492 175.351 174.900 -0.068 0.000 1.282 244 G CA 0.562 45.619 45.100 -0.071 0.000 0.857 244 G HN 0.896 nan 8.290 nan 0.000 0.571 245 D N 0.845 121.195 120.400 -0.083 0.000 2.123 245 D HA -0.185 4.455 4.640 0.000 0.000 0.196 245 D C 1.873 178.131 176.300 -0.069 0.000 0.992 245 D CA 1.276 55.238 54.000 -0.064 0.000 0.833 245 D CB -0.165 40.600 40.800 -0.059 0.000 0.954 245 D HN 0.364 nan 8.370 nan 0.000 0.455 246 Q N -0.086 119.635 119.800 -0.131 0.000 2.230 246 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 246 Q C 2.183 178.178 176.000 -0.008 0.000 0.963 246 Q CA 1.029 56.780 55.803 -0.086 0.000 0.866 246 Q CB -0.295 28.347 28.738 -0.160 0.000 0.931 246 Q HN 0.499 nan 8.270 nan 0.000 0.452 247 Q N 0.184 119.976 119.800 -0.013 0.000 2.187 247 Q HA 0.065 4.405 4.340 0.000 0.000 0.199 247 Q C 1.975 178.012 176.000 0.061 0.000 0.957 247 Q CA 1.259 57.076 55.803 0.023 0.000 0.857 247 Q CB -0.172 28.561 28.738 -0.009 0.000 0.929 247 Q HN 0.398 nan 8.270 nan 0.000 0.453 248 A N 0.609 123.451 122.820 0.035 0.000 1.930 248 A HA -0.075 4.245 4.320 0.000 0.000 0.217 248 A C 2.217 179.863 177.584 0.104 0.000 1.175 248 A CA 1.522 53.602 52.037 0.072 0.000 0.627 248 A CB -0.816 18.201 19.000 0.029 0.000 0.815 248 A HN 0.378 nan 8.150 nan 0.000 0.443 249 A N -0.555 122.302 122.820 0.061 0.000 1.898 249 A HA -0.006 4.314 4.320 0.000 0.000 0.216 249 A C 2.096 179.725 177.584 0.076 0.000 1.181 249 A CA 1.630 53.699 52.037 0.054 0.000 0.620 249 A CB -0.577 18.449 19.000 0.043 0.000 0.819 249 A HN 0.582 nan 8.150 nan 0.000 0.442 250 L N -1.799 119.483 121.223 0.097 0.000 2.046 250 L HA -0.096 4.244 4.340 0.000 0.000 0.208 250 L C 2.165 179.121 176.870 0.143 0.000 1.077 250 L CA 1.982 56.886 54.840 0.107 0.000 0.747 250 L CB -0.692 41.434 42.059 0.111 0.000 0.896 250 L HN 0.410 nan 8.230 nan 0.000 0.432 251 F N 0.010 119.977 119.950 0.029 0.000 2.146 251 F HA 0.011 4.538 4.527 0.000 0.000 0.298 251 F C 2.249 178.101 175.800 0.087 0.000 1.096 251 F CA 1.495 59.530 58.000 0.058 0.000 1.275 251 F CB -0.849 38.190 39.000 0.064 0.000 1.008 251 F HN 0.124 nan 8.300 nan 0.000 0.480 252 G N -0.977 107.880 108.800 0.096 0.000 2.484 252 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 252 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 252 G C 1.370 176.260 174.900 -0.016 0.000 1.130 252 G CA 0.215 45.281 45.100 -0.057 0.000 0.784 252 G HN 0.308 nan 8.290 nan 0.000 0.543 253 Q N -0.194 119.606 119.800 0.001 0.000 2.444 253 Q HA 0.205 4.545 4.340 0.000 0.000 0.206 253 Q C 1.067 177.050 176.000 -0.028 0.000 0.948 253 Q CA -0.061 55.743 55.803 0.002 0.000 0.946 253 Q CB 0.038 28.788 28.738 0.020 0.000 1.027 253 Q HN 0.586 nan 8.270 nan 0.000 0.513 254 L N -0.675 120.500 121.223 -0.080 0.000 3.865 254 L HA -0.237 4.103 4.340 0.000 0.000 0.408 254 L C -0.413 176.399 176.870 -0.098 0.000 1.209 254 L CA -0.229 54.517 54.840 -0.156 0.000 0.940 254 L CB -2.538 39.439 42.059 -0.136 0.000 1.971 254 L HN 0.233 nan 8.230 nan 0.000 0.899 255 C N 0.993 120.268 119.300 -0.042 0.000 2.518 255 C HA 0.314 4.774 4.460 0.000 0.000 0.456 255 C C 1.922 176.928 174.990 0.026 0.000 1.016 255 C CA 0.114 59.133 59.018 0.002 0.000 1.210 255 C CB -0.863 26.894 27.740 0.029 0.000 1.542 255 C HN 0.484 nan 8.230 nan 0.000 0.545 256 V N -0.997 118.917 119.914 0.001 0.000 3.528 256 V HA 0.292 4.412 4.120 0.000 0.000 0.294 256 V C 0.415 176.534 176.094 0.042 0.000 1.404 256 V CA 0.133 62.456 62.300 0.038 0.000 1.065 256 V CB -0.620 31.206 31.823 0.006 0.000 0.904 256 V HN 0.606 nan 8.190 nan 0.000 0.435 257 K N 2.048 122.464 120.400 0.026 0.000 2.267 257 K HA 0.481 4.801 4.320 0.000 0.000 0.246 257 K C -0.331 176.289 176.600 0.033 0.000 0.954 257 K CA -0.595 55.709 56.287 0.028 0.000 0.824 257 K CB 2.057 34.565 32.500 0.014 0.000 1.167 257 K HN 0.522 nan 8.250 nan 0.000 0.431 258 E N 0.568 120.790 120.200 0.037 0.000 2.652 258 E HA -0.014 4.336 4.350 0.000 0.000 0.255 258 E C 0.474 177.090 176.600 0.027 0.000 0.952 258 E CA 0.612 57.035 56.400 0.038 0.000 0.947 258 E CB -0.052 29.671 29.700 0.038 0.000 0.912 258 E HN 0.800 nan 8.360 nan 0.000 0.489 259 G N 3.318 112.134 108.800 0.027 0.000 2.195 259 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 259 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 259 G C 0.199 175.106 174.900 0.011 0.000 0.984 259 G CA 0.172 45.281 45.100 0.015 0.000 0.633 259 G HN 0.533 nan 8.290 nan 0.000 0.525 260 M N 1.259 120.870 119.600 0.018 0.000 2.162 260 M HA 0.585 5.065 4.480 0.000 0.000 0.356 260 M C 0.400 176.712 176.300 0.021 0.000 1.303 260 M CA 0.498 55.807 55.300 0.015 0.000 1.116 260 M CB 1.415 34.023 32.600 0.015 0.000 1.632 260 M HN 0.559 nan 8.290 nan 0.000 0.469 261 A N 3.576 126.405 122.820 0.015 0.000 2.469 261 A HA 0.952 5.272 4.320 0.000 0.000 0.299 261 A C -1.170 176.424 177.584 0.017 0.000 1.098 261 A CA -0.793 51.254 52.037 0.018 0.000 0.737 261 A CB 1.736 20.739 19.000 0.006 0.000 1.312 261 A HN 0.773 nan 8.150 nan 0.000 0.414 262 K N 0.128 120.539 120.400 0.019 0.000 2.548 262 K HA 0.697 5.017 4.320 0.000 0.000 0.282 262 K C -1.396 175.200 176.600 -0.007 0.000 1.006 262 K CA -0.657 55.639 56.287 0.016 0.000 0.892 262 K CB 1.123 33.640 32.500 0.028 0.000 1.499 262 K HN 0.443 nan 8.250 nan 0.000 0.433 263 N N -0.424 118.254 118.700 -0.038 0.000 2.352 263 N HA 0.481 5.221 4.740 0.000 0.000 0.291 263 N C -1.712 173.678 175.510 -0.200 0.000 1.040 263 N CA -0.377 52.578 53.050 -0.159 0.000 0.864 263 N CB 2.204 40.527 38.487 -0.273 0.000 1.440 263 N HN 0.666 nan 8.380 nan 0.000 0.483 264 T N 3.310 117.760 114.554 -0.174 0.000 2.770 264 T HA 0.318 4.668 4.350 0.000 0.000 0.283 264 T C -0.814 173.796 174.700 -0.152 0.000 0.988 264 T CA -0.186 61.873 62.100 -0.067 0.000 0.957 264 T CB 0.071 68.976 68.868 0.061 0.000 0.930 264 T HN 0.250 nan 8.240 nan 0.000 0.443 265 Y N 2.177 122.542 120.300 0.107 0.000 2.425 265 Y HA 0.575 5.125 4.550 0.000 0.000 0.347 265 Y C 1.019 177.000 175.900 0.135 0.000 0.976 265 Y CA -0.315 57.850 58.100 0.108 0.000 1.190 265 Y CB 0.836 39.336 38.460 0.066 0.000 1.136 265 Y HN 0.868 nan 8.280 nan 0.000 0.517 266 G N 0.623 109.595 108.800 0.287 0.000 3.259 266 G HA2 0.147 4.108 3.960 0.000 0.000 0.178 266 G HA3 0.147 4.108 3.960 0.000 0.000 0.178 266 G C 0.724 175.793 174.900 0.281 0.000 1.129 266 G CA -0.292 44.967 45.100 0.265 0.000 0.816 266 G HN 0.353 nan 8.290 nan 0.000 0.634 267 T N 0.427 115.168 114.554 0.313 0.000 2.624 267 T HA 0.035 4.386 4.350 0.000 0.000 0.268 267 T C 1.295 176.238 174.700 0.404 0.000 1.041 267 T CA 1.794 64.100 62.100 0.344 0.000 1.159 267 T CB -0.577 68.560 68.868 0.449 0.000 0.863 267 T HN 0.732 nan 8.240 nan 0.000 0.434 268 G N -0.706 108.428 108.800 0.555 0.000 2.667 268 G HA2 0.514 4.475 3.960 0.000 0.000 0.310 268 G HA3 0.514 4.475 3.960 0.000 0.000 0.310 268 G C -0.585 174.432 174.900 0.196 0.000 1.259 268 G CA -0.430 44.931 45.100 0.435 0.000 1.019 268 G HN 0.654 nan 8.290 nan 0.000 0.496 269 C N -2.091 117.081 119.300 -0.213 0.000 2.561 269 C HA 0.913 5.374 4.460 0.000 0.000 0.319 269 C C -1.183 173.372 174.990 -0.725 0.000 1.198 269 C CA -1.490 57.356 59.018 -0.287 0.000 1.665 269 C CB 0.194 27.799 27.740 -0.226 0.000 2.258 269 C HN 0.412 nan 8.230 nan 0.000 0.493 270 F N 2.216 122.094 119.950 -0.120 0.000 2.671 270 F HA 0.486 5.013 4.527 0.000 0.000 0.332 270 F C -0.024 175.724 175.800 -0.088 0.000 1.189 270 F CA -0.692 57.269 58.000 -0.065 0.000 0.988 270 F CB 1.572 40.556 39.000 -0.026 0.000 1.258 270 F HN 0.719 nan 8.300 nan 0.000 0.471 271 M N 5.168 124.778 119.600 0.016 0.000 2.084 271 M HA 0.610 5.090 4.480 0.000 0.000 0.351 271 M C -1.847 174.497 176.300 0.072 0.000 1.240 271 M CA -0.431 54.874 55.300 0.009 0.000 1.083 271 M CB 0.472 33.050 32.600 -0.037 0.000 1.593 271 M HN 0.554 nan 8.290 nan 0.000 0.463 272 L N 5.632 126.897 121.223 0.071 0.000 2.370 272 L HA 0.656 4.996 4.340 0.000 0.000 0.266 272 L C -0.741 176.165 176.870 0.060 0.000 1.002 272 L CA -0.222 54.668 54.840 0.083 0.000 0.818 272 L CB 2.158 44.274 42.059 0.094 0.000 1.325 272 L HN 0.780 nan 8.230 nan 0.000 0.418 273 M N 3.085 122.723 119.600 0.064 0.000 2.259 273 M HA 0.409 4.889 4.480 0.000 0.000 0.304 273 M C -0.903 175.437 176.300 0.066 0.000 1.019 273 M CA -0.512 54.819 55.300 0.053 0.000 0.922 273 M CB 1.462 34.087 32.600 0.041 0.000 1.600 273 M HN 0.683 nan 8.290 nan 0.000 0.433 274 N N 2.559 121.297 118.700 0.063 0.000 2.492 274 N HA 0.078 4.818 4.740 0.000 0.000 0.262 274 N C -0.160 175.393 175.510 0.072 0.000 1.202 274 N CA 0.804 53.897 53.050 0.072 0.000 0.926 274 N CB 1.004 39.532 38.487 0.068 0.000 1.078 274 N HN 0.813 nan 8.380 nan 0.000 0.454 275 T N 0.458 115.069 114.554 0.094 0.000 3.288 275 T HA 0.383 4.733 4.350 0.000 0.000 0.293 275 T C 0.949 175.712 174.700 0.106 0.000 1.008 275 T CA 0.208 62.363 62.100 0.091 0.000 0.929 275 T CB -0.306 68.619 68.868 0.095 0.000 1.152 275 T HN 0.730 nan 8.240 nan 0.000 0.517 276 G N 2.712 111.572 108.800 0.099 0.000 2.550 276 G HA2 -0.306 3.654 3.960 0.000 0.000 0.277 276 G HA3 -0.306 3.654 3.960 0.000 0.000 0.277 276 G C 0.433 175.419 174.900 0.144 0.000 1.190 276 G CA 0.336 45.493 45.100 0.095 0.000 0.971 276 G HN 0.490 nan 8.290 nan 0.000 0.559 277 E N 0.774 121.056 120.200 0.137 0.000 2.489 277 E HA 0.107 4.457 4.350 0.000 0.000 0.193 277 E C 1.042 177.799 176.600 0.261 0.000 1.057 277 E CA 0.223 56.740 56.400 0.195 0.000 0.866 277 E CB 0.275 30.040 29.700 0.109 0.000 0.916 277 E HN 0.353 nan 8.360 nan 0.000 0.500 278 K N 1.531 122.030 120.400 0.164 0.000 2.185 278 K HA 0.425 4.745 4.320 0.000 0.000 0.269 278 K C -0.941 175.603 176.600 -0.093 0.000 0.987 278 K CA -0.393 55.897 56.287 0.004 0.000 0.865 278 K CB 1.370 33.866 32.500 -0.006 0.000 1.090 278 K HN -0.092 nan 8.250 nan 0.000 0.450 279 A N 3.745 126.291 122.820 -0.456 0.000 2.362 279 A HA 0.353 4.673 4.320 0.000 0.000 0.276 279 A C -0.525 176.961 177.584 -0.163 0.000 1.153 279 A CA -0.542 51.205 52.037 -0.483 0.000 0.813 279 A CB 0.546 19.066 19.000 -0.801 0.000 1.081 279 A HN 0.451 nan 8.150 nan 0.000 0.507 280 V N 3.707 123.584 119.914 -0.063 0.000 2.398 280 V HA 0.266 4.386 4.120 0.000 0.000 0.286 280 V C 0.421 176.510 176.094 -0.008 0.000 1.026 280 V CA -0.712 61.574 62.300 -0.022 0.000 0.868 280 V CB 1.354 33.182 31.823 0.009 0.000 0.982 280 V HN 0.954 nan 8.190 nan 0.000 0.443 281 K N 2.566 122.959 120.400 -0.013 0.000 2.298 281 K HA 0.309 4.629 4.320 0.000 0.000 0.280 281 K C 0.278 176.887 176.600 0.014 0.000 1.032 281 K CA 0.049 56.334 56.287 -0.003 0.000 0.958 281 K CB 0.803 33.293 32.500 -0.016 0.000 0.978 281 K HN 0.738 nan 8.250 nan 0.000 0.472 282 S N 2.972 118.690 115.700 0.029 0.000 2.513 282 S HA 0.117 4.588 4.470 0.000 0.000 0.276 282 S C 0.073 174.698 174.600 0.042 0.000 1.254 282 S CA -0.517 57.710 58.200 0.046 0.000 1.053 282 S CB 0.648 63.894 63.200 0.077 0.000 0.958 282 S HN 0.653 nan 8.310 nan 0.000 0.491 283 E N 3.551 123.775 120.200 0.041 0.000 2.548 283 E HA 0.192 4.542 4.350 0.000 0.000 0.206 283 E C -0.215 176.415 176.600 0.050 0.000 1.005 283 E CA -0.073 56.351 56.400 0.040 0.000 0.951 283 E CB 0.228 29.945 29.700 0.029 0.000 1.035 283 E HN 0.583 nan 8.360 nan 0.000 0.470 284 N N 0.057 118.794 118.700 0.062 0.000 2.232 284 N HA 0.094 4.834 4.740 0.000 0.000 0.240 284 N C 0.608 176.164 175.510 0.076 0.000 1.307 284 N CA 0.522 53.605 53.050 0.056 0.000 0.859 284 N CB 1.953 40.463 38.487 0.039 0.000 1.260 284 N HN 0.227 nan 8.380 nan 0.000 0.501 285 G N 1.225 110.106 108.800 0.135 0.000 2.130 285 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 285 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 285 G C -0.103 175.037 174.900 0.401 0.000 0.999 285 G CA -0.089 45.169 45.100 0.263 0.000 0.686 285 G HN 0.175 nan 8.290 nan 0.000 0.515 286 L N -0.538 120.844 121.223 0.264 0.000 2.397 286 L HA 0.774 5.114 4.340 0.000 0.000 0.266 286 L C 0.921 177.948 176.870 0.261 0.000 1.040 286 L CA -1.303 53.706 54.840 0.282 0.000 0.800 286 L CB 1.090 43.248 42.059 0.165 0.000 1.324 286 L HN 0.009 nan 8.230 nan 0.000 0.469 287 L N -0.218 121.168 121.223 0.272 0.000 2.331 287 L HA 0.473 4.814 4.340 0.000 0.000 0.275 287 L C -0.378 176.575 176.870 0.138 0.000 1.022 287 L CA -0.536 54.423 54.840 0.197 0.000 0.812 287 L CB 1.702 43.935 42.059 0.290 0.000 1.257 287 L HN 0.515 nan 8.230 nan 0.000 0.435 288 T N 0.581 115.184 114.554 0.082 0.000 2.749 288 T HA 0.467 4.817 4.350 0.000 0.000 0.287 288 T C -0.049 174.704 174.700 0.088 0.000 0.970 288 T CA -0.273 61.875 62.100 0.079 0.000 0.980 288 T CB 1.559 70.450 68.868 0.038 0.000 0.924 288 T HN 0.673 nan 8.240 nan 0.000 0.456 289 T N 2.161 116.795 114.554 0.133 0.000 2.778 289 T HA 0.664 5.014 4.350 0.000 0.000 0.293 289 T C -1.071 173.694 174.700 0.109 0.000 1.144 289 T CA -0.697 61.468 62.100 0.109 0.000 1.010 289 T CB 0.891 69.816 68.868 0.095 0.000 1.325 289 T HN 0.459 nan 8.240 nan 0.000 0.515 290 I N 2.046 122.622 120.570 0.010 0.000 2.385 290 I HA 0.652 4.822 4.170 0.000 0.000 0.294 290 I C 0.438 176.495 176.117 -0.099 0.000 0.988 290 I CA -0.467 60.743 61.300 -0.149 0.000 1.265 290 I CB 1.390 39.301 38.000 -0.148 0.000 1.388 290 I HN 0.770 nan 8.210 nan 0.000 0.480 291 A N 5.239 127.972 122.820 -0.145 0.000 2.539 291 A HA 0.782 5.102 4.320 0.000 0.000 0.272 291 A C -1.378 176.157 177.584 -0.082 0.000 1.286 291 A CA -0.453 51.545 52.037 -0.064 0.000 0.792 291 A CB 1.272 20.276 19.000 0.005 0.000 1.355 291 A HN 0.702 nan 8.150 nan 0.000 0.472 292 C N 0.051 119.341 119.300 -0.016 0.000 2.379 292 C HA 0.750 5.210 4.460 0.000 0.000 0.323 292 C C 1.094 176.163 174.990 0.133 0.000 1.262 292 C CA -0.374 58.623 59.018 -0.035 0.000 1.581 292 C CB 0.382 27.946 27.740 -0.292 0.000 2.221 292 C HN 1.084 nan 8.230 nan 0.000 0.497 293 G N 2.530 111.388 108.800 0.097 0.000 2.543 293 G HA2 0.431 4.391 3.960 0.000 0.000 0.290 293 G HA3 0.431 4.391 3.960 0.000 0.000 0.290 293 G C -1.806 173.262 174.900 0.280 0.000 1.310 293 G CA -0.716 44.475 45.100 0.152 0.000 1.025 293 G HN 0.455 nan 8.290 nan 0.000 0.502 294 P HA -0.034 nan 4.420 nan 0.000 0.219 294 P C 1.586 179.018 177.300 0.220 0.000 1.146 294 P CA 1.897 65.105 63.100 0.181 0.000 0.808 294 P CB 0.216 31.957 31.700 0.069 0.000 0.779 295 T N -6.138 108.519 114.554 0.173 0.000 3.174 295 T HA 0.459 4.809 4.350 0.000 0.000 0.269 295 T C 1.210 175.984 174.700 0.123 0.000 1.017 295 T CA 0.128 62.317 62.100 0.148 0.000 0.899 295 T CB -0.617 68.305 68.868 0.089 0.000 1.077 295 T HN 0.188 nan 8.240 nan 0.000 0.552 296 G N 2.270 111.140 108.800 0.116 0.000 2.147 296 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 296 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 296 G C -0.104 174.785 174.900 -0.018 0.000 1.005 296 G CA 0.191 45.263 45.100 -0.046 0.000 0.713 296 G HN 0.978 nan 8.290 nan 0.000 0.515 297 E N 0.164 120.374 120.200 0.015 0.000 2.342 297 E HA 0.490 4.840 4.350 0.000 0.000 0.257 297 E C 0.303 176.875 176.600 -0.047 0.000 1.150 297 E CA -0.710 55.692 56.400 0.003 0.000 0.926 297 E CB 1.274 30.980 29.700 0.010 0.000 1.074 297 E HN 0.311 nan 8.360 nan 0.000 0.449 298 V N 2.381 122.228 119.914 -0.111 0.000 2.485 298 V HA 0.048 4.168 4.120 0.000 0.000 0.287 298 V C 0.500 176.445 176.094 -0.248 0.000 1.022 298 V CA 0.396 62.548 62.300 -0.247 0.000 1.067 298 V CB -0.690 30.887 31.823 -0.410 0.000 0.967 298 V HN 0.592 nan 8.190 nan 0.000 0.479 299 N N 2.645 121.168 118.700 -0.294 0.000 2.701 299 N HA 0.606 5.347 4.740 0.000 0.000 0.290 299 N C -1.631 173.569 175.510 -0.517 0.000 1.338 299 N CA -0.750 52.157 53.050 -0.238 0.000 0.799 299 N CB 2.151 40.610 38.487 -0.047 0.000 1.491 299 N HN 0.472 nan 8.380 nan 0.000 0.540 300 Y N 0.071 120.369 120.300 -0.004 0.000 2.587 300 Y HA 0.714 5.264 4.550 0.000 0.000 0.337 300 Y C -0.074 175.837 175.900 0.018 0.000 1.065 300 Y CA -0.649 57.446 58.100 -0.007 0.000 1.126 300 Y CB 1.914 40.361 38.460 -0.022 0.000 1.279 300 Y HN 0.481 nan 8.280 nan 0.000 0.489 301 A N 1.429 124.361 122.820 0.187 0.000 2.556 301 A HA 0.793 5.113 4.320 0.000 0.000 0.294 301 A C -1.876 175.785 177.584 0.129 0.000 1.091 301 A CA -0.776 51.339 52.037 0.129 0.000 0.704 301 A CB 1.174 20.232 19.000 0.098 0.000 1.300 301 A HN 0.702 nan 8.150 nan 0.000 0.406 302 L N 0.919 122.206 121.223 0.107 0.000 2.325 302 L HA 0.654 4.994 4.340 0.000 0.000 0.279 302 L C 0.263 177.206 176.870 0.121 0.000 1.054 302 L CA -0.204 54.700 54.840 0.107 0.000 0.804 302 L CB 1.556 43.664 42.059 0.082 0.000 1.200 302 L HN 0.863 nan 8.230 nan 0.000 0.436 303 E N 1.230 121.524 120.200 0.157 0.000 2.275 303 E HA 0.506 4.856 4.350 0.000 0.000 0.270 303 E C -0.991 175.741 176.600 0.221 0.000 0.882 303 E CA -0.687 55.830 56.400 0.194 0.000 0.758 303 E CB 2.043 31.892 29.700 0.248 0.000 1.195 303 E HN 0.685 nan 8.360 nan 0.000 0.419 304 G N 2.220 111.115 108.800 0.158 0.000 2.370 304 G HA2 0.600 4.560 3.960 0.000 0.000 0.317 304 G HA3 0.600 4.560 3.960 0.000 0.000 0.317 304 G C -0.855 174.071 174.900 0.045 0.000 1.162 304 G CA -0.380 44.772 45.100 0.085 0.000 0.922 304 G HN 0.462 nan 8.290 nan 0.000 0.454 305 A N 2.723 125.555 122.820 0.019 0.000 2.258 305 A HA 0.663 4.983 4.320 0.000 0.000 0.316 305 A C -0.423 176.836 177.584 -0.542 0.000 1.279 305 A CA -0.476 51.482 52.037 -0.132 0.000 0.876 305 A CB 1.238 20.473 19.000 0.392 0.000 1.170 305 A HN 0.727 nan 8.150 nan 0.000 0.520 306 V N 3.960 123.438 119.914 -0.727 0.000 2.370 306 V HA 0.258 4.378 4.120 0.000 0.000 0.283 306 V C 0.415 176.356 176.094 -0.255 0.000 1.023 306 V CA -0.266 61.732 62.300 -0.504 0.000 0.857 306 V CB 0.823 32.452 31.823 -0.325 0.000 0.985 306 V HN 0.868 nan 8.190 nan 0.000 0.443 307 F N 2.688 122.590 119.950 -0.080 0.000 2.259 307 F HA 0.222 4.749 4.527 0.000 0.000 0.298 307 F C 0.973 176.921 175.800 0.248 0.000 1.088 307 F CA 0.654 58.788 58.000 0.224 0.000 1.358 307 F CB -0.028 39.056 39.000 0.139 0.000 1.040 307 F HN 0.264 nan 8.300 nan 0.000 0.505 308 M N -0.912 118.881 119.600 0.322 0.000 2.151 308 M HA 0.534 5.014 4.480 0.000 0.000 0.290 308 M C 0.168 176.595 176.300 0.211 0.000 0.965 308 M CA -0.185 55.269 55.300 0.256 0.000 0.930 308 M CB 1.577 34.337 32.600 0.266 0.000 1.560 308 M HN 0.050 nan 8.290 nan 0.000 0.438 309 A N 2.701 125.644 122.820 0.206 0.000 1.826 309 A HA 0.608 4.928 4.320 0.000 0.000 0.178 309 A C 1.469 179.161 177.584 0.181 0.000 1.903 309 A CA 0.685 52.841 52.037 0.198 0.000 1.555 309 A CB -0.981 18.153 19.000 0.223 0.000 1.241 309 A HN 0.767 nan 8.150 nan 0.000 0.769 310 G N 0.330 109.246 108.800 0.192 0.000 2.469 310 G HA2 -0.013 3.947 3.960 0.000 0.000 0.220 310 G HA3 -0.013 3.947 3.960 0.000 0.000 0.220 310 G C 1.604 176.575 174.900 0.118 0.000 1.136 310 G CA 1.979 47.171 45.100 0.154 0.000 0.759 310 G HN 1.149 nan 8.290 nan 0.000 0.562 311 A N 0.568 123.459 122.820 0.119 0.000 1.978 311 A HA 0.013 4.333 4.320 0.000 0.000 0.220 311 A C 2.675 180.247 177.584 -0.020 0.000 1.170 311 A CA 2.216 54.281 52.037 0.048 0.000 0.636 311 A CB -0.454 18.566 19.000 0.034 0.000 0.810 311 A HN 0.323 nan 8.150 nan 0.000 0.448 312 S N -0.370 115.335 115.700 0.010 0.000 2.406 312 S HA -0.033 4.438 4.470 0.000 0.000 0.228 312 S C 1.720 176.419 174.600 0.165 0.000 1.020 312 S CA 1.217 59.426 58.200 0.016 0.000 0.965 312 S CB -0.402 62.898 63.200 0.167 0.000 0.798 312 S HN 0.586 nan 8.310 nan 0.000 0.488 313 I N 1.495 122.142 120.570 0.127 0.000 2.252 313 I HA -0.199 3.972 4.170 0.000 0.000 0.245 313 I C 2.728 178.891 176.117 0.076 0.000 1.102 313 I CA 1.122 62.487 61.300 0.108 0.000 1.385 313 I CB -0.352 37.703 38.000 0.092 0.000 1.064 313 I HN 0.327 nan 8.210 nan 0.000 0.414 314 Q N 0.302 120.144 119.800 0.070 0.000 2.170 314 Q HA -0.274 4.066 4.340 0.000 0.000 0.203 314 Q C 2.131 178.165 176.000 0.057 0.000 0.976 314 Q CA 1.913 57.744 55.803 0.047 0.000 0.858 314 Q CB -0.182 28.581 28.738 0.043 0.000 0.907 314 Q HN 0.603 nan 8.270 nan 0.000 0.433 315 W N 0.722 121.941 121.300 -0.135 0.000 2.407 315 W HA -0.106 4.554 4.660 0.000 0.000 0.305 315 W C 1.472 177.937 176.519 -0.091 0.000 1.196 315 W CA 1.122 58.364 57.345 -0.170 0.000 1.311 315 W CB -0.473 28.771 29.460 -0.359 0.000 1.135 315 W HN 0.097 nan 8.180 nan 0.000 0.514 316 L N 0.558 121.700 121.223 -0.135 0.000 2.079 316 L HA -0.229 4.111 4.340 0.000 0.000 0.210 316 L C 2.828 179.530 176.870 -0.280 0.000 1.081 316 L CA 2.028 56.677 54.840 -0.319 0.000 0.752 316 L CB -0.792 41.212 42.059 -0.091 0.000 0.896 316 L HN 0.081 nan 8.230 nan 0.000 0.433 317 R N -0.353 120.056 120.500 -0.152 0.000 2.087 317 R HA -0.079 4.261 4.340 0.000 0.000 0.216 317 R C 1.670 177.901 176.300 -0.115 0.000 1.114 317 R CA 1.180 57.216 56.100 -0.107 0.000 1.002 317 R CB 0.086 30.364 30.300 -0.038 0.000 0.903 317 R HN 0.188 nan 8.270 nan 0.000 0.445 318 D N 0.209 120.552 120.400 -0.094 0.000 2.213 318 D HA -0.061 4.579 4.640 0.000 0.000 0.205 318 D C 1.388 177.634 176.300 -0.091 0.000 0.961 318 D CA 0.974 54.936 54.000 -0.064 0.000 0.853 318 D CB 0.312 41.107 40.800 -0.010 0.000 0.967 318 D HN 0.270 nan 8.370 nan 0.000 0.496 319 E N -0.866 119.224 120.200 -0.183 0.000 2.332 319 E HA 0.139 4.489 4.350 0.000 0.000 0.202 319 E C 1.838 178.261 176.600 -0.294 0.000 0.877 319 E CA 0.176 56.472 56.400 -0.174 0.000 0.979 319 E CB 0.209 29.868 29.700 -0.068 0.000 0.969 319 E HN 0.160 nan 8.360 nan 0.000 0.495 320 M N 0.409 119.690 119.600 -0.531 0.000 2.435 320 M HA 0.077 4.557 4.480 0.000 0.000 0.265 320 M C 0.156 176.262 176.300 -0.324 0.000 1.104 320 M CA 0.602 55.595 55.300 -0.511 0.000 1.140 320 M CB -0.321 31.780 32.600 -0.831 0.000 1.372 320 M HN -0.151 nan 8.290 nan 0.000 0.456 321 K N 0.023 120.255 120.400 -0.279 0.000 3.160 321 K HA -0.137 4.184 4.320 0.000 0.000 0.280 321 K C 0.703 177.167 176.600 -0.228 0.000 1.154 321 K CA 0.382 56.549 56.287 -0.199 0.000 0.822 321 K CB -2.525 29.884 32.500 -0.151 0.000 1.239 321 K HN 0.336 nan 8.250 nan 0.000 0.489 322 L N -0.403 120.648 121.223 -0.287 0.000 2.418 322 L HA 0.164 4.504 4.340 0.000 0.000 0.218 322 L C 1.210 177.832 176.870 -0.414 0.000 1.125 322 L CA 0.657 55.294 54.840 -0.338 0.000 0.835 322 L CB -0.198 41.656 42.059 -0.342 0.000 0.953 322 L HN 0.384 nan 8.230 nan 0.000 0.454 323 I N -3.444 116.973 120.570 -0.255 0.000 3.095 323 I HA 0.523 4.693 4.170 0.000 0.000 0.310 323 I C -1.262 174.848 176.117 -0.012 0.000 1.196 323 I CA -0.956 60.275 61.300 -0.114 0.000 0.985 323 I CB 2.250 40.261 38.000 0.019 0.000 1.250 323 I HN -0.084 nan 8.210 nan 0.000 0.446 324 N N 0.349 119.114 118.700 0.108 0.000 3.102 324 N HA 0.385 5.125 4.740 0.000 0.000 0.299 324 N C -0.267 175.301 175.510 0.097 0.000 1.482 324 N CA -0.695 52.402 53.050 0.078 0.000 0.785 324 N CB 0.429 38.959 38.487 0.071 0.000 1.680 324 N HN 0.549 nan 8.380 nan 0.000 0.594 325 D N -0.648 119.787 120.400 0.059 0.000 2.178 325 D HA -0.032 4.608 4.640 0.000 0.000 0.201 325 D C 1.541 177.852 176.300 0.018 0.000 0.980 325 D CA 1.595 55.614 54.000 0.032 0.000 0.842 325 D CB -0.315 40.493 40.800 0.013 0.000 0.948 325 D HN 0.634 nan 8.370 nan 0.000 0.472 326 A N -0.474 122.382 122.820 0.059 0.000 1.930 326 A HA -0.059 4.261 4.320 0.000 0.000 0.215 326 A C 0.130 177.570 177.584 -0.241 0.000 1.176 326 A CA 0.756 52.777 52.037 -0.027 0.000 0.632 326 A CB -0.102 18.992 19.000 0.157 0.000 0.819 326 A HN 0.146 nan 8.150 nan 0.000 0.445 327 Y N 0.908 121.131 120.300 -0.128 0.000 2.363 327 Y HA 0.420 4.970 4.550 0.000 0.000 0.325 327 Y C -0.304 175.650 175.900 0.089 0.000 0.984 327 Y CA -2.176 55.772 58.100 -0.254 0.000 1.248 327 Y CB 0.962 39.171 38.460 -0.418 0.000 1.116 327 Y HN 0.408 nan 8.280 nan 0.000 0.470 328 D N -0.610 119.881 120.400 0.151 0.000 2.539 328 D HA 0.208 4.848 4.640 0.000 0.000 0.280 328 D C 1.078 177.571 176.300 0.323 0.000 1.208 328 D CA -0.303 53.821 54.000 0.205 0.000 1.088 328 D CB 0.446 41.301 40.800 0.093 0.000 1.149 328 D HN 0.310 nan 8.370 nan 0.000 0.596 329 S N -1.585 114.238 115.700 0.206 0.000 2.414 329 S HA -0.142 4.328 4.470 0.000 0.000 0.227 329 S C 1.649 176.310 174.600 0.101 0.000 1.022 329 S CA 0.911 59.219 58.200 0.180 0.000 0.958 329 S CB -0.564 62.693 63.200 0.096 0.000 0.797 329 S HN 0.676 nan 8.310 nan 0.000 0.493 330 E N 0.239 120.481 120.200 0.070 0.000 2.152 330 E HA -0.157 4.193 4.350 0.000 0.000 0.192 330 E C 1.847 178.420 176.600 -0.044 0.000 0.983 330 E CA 0.640 57.032 56.400 -0.013 0.000 0.818 330 E CB -0.344 29.388 29.700 0.053 0.000 0.758 330 E HN 0.674 nan 8.360 nan 0.000 0.467 331 Y N 0.247 120.483 120.300 -0.107 0.000 2.097 331 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 331 Y C 1.630 177.345 175.900 -0.307 0.000 1.152 331 Y CA 2.214 60.175 58.100 -0.232 0.000 1.136 331 Y CB -0.479 37.781 38.460 -0.333 0.000 0.975 331 Y HN 0.044 nan 8.280 nan 0.000 0.498 332 F N -0.013 119.944 119.950 0.012 0.000 2.146 332 F HA -0.095 4.432 4.527 0.000 0.000 0.298 332 F C 2.636 178.285 175.800 -0.251 0.000 1.096 332 F CA 1.091 59.015 58.000 -0.126 0.000 1.275 332 F CB -1.001 37.997 39.000 -0.004 0.000 1.008 332 F HN 0.154 nan 8.300 nan 0.000 0.480 333 A N -0.003 122.743 122.820 -0.123 0.000 1.978 333 A HA -0.221 4.099 4.320 0.000 0.000 0.220 333 A C 2.150 179.476 177.584 -0.430 0.000 1.170 333 A CA 2.216 54.032 52.037 -0.369 0.000 0.636 333 A CB -1.432 17.145 19.000 -0.705 0.000 0.810 333 A HN 0.434 nan 8.150 nan 0.000 0.448 334 T N -3.162 111.172 114.554 -0.367 0.000 3.100 334 T HA 0.123 4.473 4.350 0.000 0.000 0.253 334 T C 1.387 175.959 174.700 -0.214 0.000 1.118 334 T CA 0.798 62.741 62.100 -0.261 0.000 1.058 334 T CB -0.129 68.638 68.868 -0.168 0.000 0.953 334 T HN 0.465 nan 8.240 nan 0.000 0.515 335 K N 1.350 121.595 120.400 -0.257 0.000 2.555 335 K HA 0.148 4.468 4.320 0.000 0.000 0.193 335 K C 0.571 177.086 176.600 -0.142 0.000 1.032 335 K CA 0.300 56.460 56.287 -0.213 0.000 1.004 335 K CB -0.054 32.311 32.500 -0.225 0.000 0.804 335 K HN 0.539 nan 8.250 nan 0.000 0.496 336 V N -3.131 116.707 119.914 -0.127 0.000 2.925 336 V HA 0.220 4.340 4.120 0.000 0.000 0.311 336 V C 0.218 176.309 176.094 -0.004 0.000 1.104 336 V CA -1.016 61.248 62.300 -0.059 0.000 0.954 336 V CB 2.012 33.782 31.823 -0.088 0.000 1.022 336 V HN -0.084 nan 8.190 nan 0.000 0.427 337 Q N 1.762 121.591 119.800 0.048 0.000 2.392 337 Q HA 0.224 4.564 4.340 0.000 0.000 0.203 337 Q C 0.058 176.111 176.000 0.090 0.000 0.917 337 Q CA 0.971 56.814 55.803 0.067 0.000 0.939 337 Q CB 0.348 29.123 28.738 0.061 0.000 1.063 337 Q HN 1.019 nan 8.270 nan 0.000 0.516 338 N N -3.008 115.750 118.700 0.096 0.000 3.308 338 N HA 0.021 4.761 4.740 0.000 0.000 0.276 338 N C -0.116 175.458 175.510 0.107 0.000 1.533 338 N CA -0.343 52.757 53.050 0.083 0.000 0.878 338 N CB 0.290 38.820 38.487 0.071 0.000 1.566 338 N HN -0.152 nan 8.380 nan 0.000 0.546 339 T N -3.867 110.701 114.554 0.023 0.000 3.122 339 T HA 0.202 4.552 4.350 0.000 0.000 0.250 339 T C 0.460 175.052 174.700 -0.180 0.000 1.067 339 T CA 0.255 62.358 62.100 0.004 0.000 0.966 339 T CB -0.797 68.030 68.868 -0.068 0.000 1.002 339 T HN 0.724 nan 8.240 nan 0.000 0.542 340 N N 1.116 119.672 118.700 -0.241 0.000 2.725 340 N HA -0.191 4.550 4.740 0.000 0.000 0.249 340 N C 1.048 176.452 175.510 -0.175 0.000 1.103 340 N CA 1.421 54.260 53.050 -0.352 0.000 0.707 340 N CB -1.554 36.384 38.487 -0.915 0.000 1.043 340 N HN 1.117 nan 8.380 nan 0.000 0.553 341 G N -3.219 105.530 108.800 -0.085 0.000 2.175 341 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 341 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 341 G C 0.038 174.949 174.900 0.019 0.000 0.982 341 G CA 0.131 45.237 45.100 0.009 0.000 0.641 341 G HN 0.686 nan 8.290 nan 0.000 0.527 342 V N 0.826 120.706 119.914 -0.056 0.000 2.614 342 V HA 0.567 4.687 4.120 0.000 0.000 0.291 342 V C 0.141 176.175 176.094 -0.101 0.000 1.049 342 V CA -0.106 62.205 62.300 0.017 0.000 1.038 342 V CB 0.763 32.603 31.823 0.029 0.000 0.980 342 V HN 0.254 nan 8.190 nan 0.000 0.481 343 Y N 2.350 122.763 120.300 0.188 0.000 2.446 343 Y HA 0.638 5.188 4.550 0.000 0.000 0.345 343 Y C -0.115 175.942 175.900 0.262 0.000 0.984 343 Y CA -0.926 57.328 58.100 0.258 0.000 1.058 343 Y CB 2.221 40.818 38.460 0.228 0.000 1.220 343 Y HN 0.310 nan 8.280 nan 0.000 0.455 344 V N 4.127 124.307 119.914 0.442 0.000 2.409 344 V HA 0.369 4.489 4.120 0.000 0.000 0.291 344 V C -0.783 175.543 176.094 0.385 0.000 1.020 344 V CA -0.884 61.595 62.300 0.298 0.000 0.848 344 V CB 1.558 33.532 31.823 0.252 0.000 0.990 344 V HN 0.532 nan 8.190 nan 0.000 0.430 345 V N 8.035 128.063 119.914 0.190 0.000 2.294 345 V HA 0.322 4.442 4.120 0.000 0.000 0.272 345 V C -1.942 174.117 176.094 -0.058 0.000 1.027 345 V CA -1.504 60.865 62.300 0.114 0.000 0.823 345 V CB 1.621 33.389 31.823 -0.092 0.000 1.030 345 V HN 0.770 nan 8.190 nan 0.000 0.457 346 P HA 0.234 nan 4.420 nan 0.000 0.218 346 P C 0.389 177.697 177.300 0.014 0.000 1.793 346 P CA -0.098 63.015 63.100 0.021 0.000 0.941 346 P CB 0.452 32.369 31.700 0.362 0.000 1.919 347 A N -0.124 122.569 122.820 -0.213 0.000 2.648 347 A HA 0.195 4.515 4.320 0.000 0.000 0.269 347 A C 1.045 178.543 177.584 -0.144 0.000 1.392 347 A CA -0.448 51.523 52.037 -0.111 0.000 1.019 347 A CB -1.542 17.372 19.000 -0.144 0.000 1.009 347 A HN 0.132 nan 8.150 nan 0.000 0.565 348 F N 0.237 120.110 119.950 -0.127 0.000 2.236 348 F HA -0.144 4.383 4.527 0.000 0.000 0.302 348 F C 2.283 178.000 175.800 -0.138 0.000 1.073 348 F CA 1.929 59.807 58.000 -0.204 0.000 1.336 348 F CB 0.060 38.892 39.000 -0.280 0.000 1.040 348 F HN 0.436 nan 8.300 nan 0.000 0.507 349 T N -2.208 112.418 114.554 0.121 0.000 3.487 349 T HA 0.596 4.946 4.350 0.000 0.000 0.287 349 T C 0.367 175.163 174.700 0.160 0.000 1.004 349 T CA -0.013 62.121 62.100 0.057 0.000 0.977 349 T CB -0.175 68.639 68.868 -0.089 0.000 1.180 349 T HN 0.542 nan 8.240 nan 0.000 0.490 350 G N 1.410 110.294 108.800 0.140 0.000 2.796 350 G HA2 -0.057 3.903 3.960 0.000 0.000 0.571 350 G HA3 -0.057 3.903 3.960 0.000 0.000 0.571 350 G C -1.006 174.004 174.900 0.184 0.000 1.370 350 G CA -0.641 44.556 45.100 0.162 0.000 0.856 350 G HN 0.709 nan 8.290 nan 0.000 0.538 351 L N 1.356 122.607 121.223 0.047 0.000 2.313 351 L HA 0.661 5.001 4.340 0.000 0.000 0.283 351 L C 1.481 178.038 176.870 -0.522 0.000 1.013 351 L CA -0.131 54.604 54.840 -0.175 0.000 0.816 351 L CB 1.528 43.526 42.059 -0.101 0.000 1.236 351 L HN 1.059 nan 8.230 nan 0.000 0.419 352 G N 1.659 109.707 108.800 -1.252 0.000 2.735 352 G HA2 0.492 4.452 3.960 0.000 0.000 0.192 352 G HA3 0.492 4.452 3.960 0.000 0.000 0.192 352 G C -0.083 173.770 174.900 -1.745 0.000 1.547 352 G CA -0.062 43.866 45.100 -1.953 0.000 1.080 352 G HN 0.717 nan 8.290 nan 0.000 0.569 353 A N 0.541 122.309 122.820 -1.753 0.000 2.477 353 A HA 0.499 4.820 4.320 0.000 0.000 0.246 353 A C -1.429 175.703 177.584 -0.753 0.000 1.078 353 A CA -0.657 50.690 52.037 -1.149 0.000 0.770 353 A CB 0.449 19.219 19.000 -0.383 0.000 1.011 353 A HN 0.390 nan 8.150 nan 0.000 0.494 354 P HA 0.163 nan 4.420 nan 0.000 0.269 354 P C -0.242 176.751 177.300 -0.511 0.000 1.478 354 P CA 0.362 63.131 63.100 -0.552 0.000 1.045 354 P CB 0.077 31.546 31.700 -0.386 0.000 1.512 355 Y N -1.662 118.413 120.300 -0.375 0.000 2.343 355 Y HA 0.157 4.707 4.550 0.000 0.000 0.294 355 Y C 0.652 176.553 175.900 0.002 0.000 1.122 355 Y CA 0.055 58.065 58.100 -0.150 0.000 1.173 355 Y CB -0.894 37.459 38.460 -0.178 0.000 1.077 355 Y HN -0.134 nan 8.280 nan 0.000 0.542 356 W N 1.780 123.159 121.300 0.132 0.000 5.822 356 W HA -0.209 4.451 4.660 0.000 0.000 0.422 356 W C -0.634 175.953 176.519 0.114 0.000 1.673 356 W CA 0.389 57.796 57.345 0.103 0.000 0.989 356 W CB -1.101 28.436 29.460 0.129 0.000 2.899 356 W HN 0.066 nan 8.180 nan 0.000 1.375 357 D N 1.010 121.544 120.400 0.223 0.000 2.446 357 D HA 0.283 4.923 4.640 0.000 0.000 0.251 357 D C -1.184 175.162 176.300 0.076 0.000 1.137 357 D CA -2.237 51.860 54.000 0.161 0.000 0.890 357 D CB 1.367 42.240 40.800 0.122 0.000 1.071 357 D HN -0.095 nan 8.370 nan 0.000 0.528 358 P HA 0.013 nan 4.420 nan 0.000 0.249 358 P C 0.358 177.468 177.300 -0.316 0.000 1.229 358 P CA 0.246 63.223 63.100 -0.205 0.000 0.788 358 P CB 0.040 31.527 31.700 -0.355 0.000 1.072 359 Y N -0.089 120.274 120.300 0.105 0.000 2.462 359 Y HA 0.402 4.952 4.550 0.000 0.000 0.261 359 Y C 1.599 177.594 175.900 0.160 0.000 1.146 359 Y CA -0.728 57.444 58.100 0.120 0.000 1.283 359 Y CB -0.726 37.809 38.460 0.125 0.000 1.090 359 Y HN -0.104 nan 8.280 nan 0.000 0.526 360 A N 1.411 124.346 122.820 0.192 0.000 2.407 360 A HA 0.607 4.927 4.320 0.000 0.000 0.248 360 A C 0.304 177.934 177.584 0.076 0.000 1.082 360 A CA -0.341 51.772 52.037 0.126 0.000 0.785 360 A CB 0.411 19.415 19.000 0.007 0.000 1.020 360 A HN 0.136 nan 8.150 nan 0.000 0.489 361 R N 0.456 120.944 120.500 -0.020 0.000 2.867 361 R HA 0.521 4.861 4.340 0.000 0.000 0.268 361 R C 0.273 176.321 176.300 -0.421 0.000 1.014 361 R CA -0.270 55.708 56.100 -0.204 0.000 0.946 361 R CB 1.300 31.471 30.300 -0.215 0.000 1.208 361 R HN 0.920 nan 8.270 nan 0.000 0.477 362 G N -0.025 108.410 108.800 -0.608 0.000 2.491 362 G HA2 0.447 4.408 3.960 0.000 0.000 0.242 362 G HA3 0.447 4.408 3.960 0.000 0.000 0.242 362 G C -0.749 173.727 174.900 -0.706 0.000 1.266 362 G CA 0.145 44.725 45.100 -0.867 0.000 0.844 362 G HN 0.604 nan 8.290 nan 0.000 0.571 363 A N 1.281 123.753 122.820 -0.580 0.000 2.574 363 A HA 0.727 5.047 4.320 0.000 0.000 0.297 363 A C -0.866 176.388 177.584 -0.550 0.000 1.062 363 A CA -0.628 51.041 52.037 -0.613 0.000 0.686 363 A CB 1.294 19.928 19.000 -0.610 0.000 1.285 363 A HN 0.693 nan 8.150 nan 0.000 0.403 364 I N 1.111 121.259 120.570 -0.702 0.000 2.465 364 I HA 0.608 4.778 4.170 0.000 0.000 0.291 364 I C -1.288 174.433 176.117 -0.660 0.000 1.014 364 I CA -0.301 60.748 61.300 -0.419 0.000 1.093 364 I CB 1.780 39.678 38.000 -0.170 0.000 1.267 364 I HN 0.579 nan 8.210 nan 0.000 0.431 365 F N 1.997 121.957 119.950 0.018 0.000 2.593 365 F HA 0.688 5.215 4.527 0.000 0.000 0.320 365 F C 0.969 176.808 175.800 0.065 0.000 1.060 365 F CA -0.676 57.335 58.000 0.017 0.000 0.940 365 F CB 2.054 41.048 39.000 -0.010 0.000 1.268 365 F HN 0.614 nan 8.300 nan 0.000 0.475 366 G N 1.287 110.232 108.800 0.241 0.000 2.130 366 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 366 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 366 G C -0.461 174.493 174.900 0.089 0.000 0.999 366 G CA -0.649 44.552 45.100 0.168 0.000 0.686 366 G HN 0.536 nan 8.290 nan 0.000 0.515 367 L N 1.724 122.985 121.223 0.063 0.000 2.410 367 L HA 0.540 4.880 4.340 0.000 0.000 0.273 367 L C 1.270 178.155 176.870 0.026 0.000 1.152 367 L CA 0.649 55.508 54.840 0.031 0.000 0.855 367 L CB 0.758 42.824 42.059 0.011 0.000 1.129 367 L HN 0.474 nan 8.230 nan 0.000 0.463 368 T N -0.911 113.653 114.554 0.016 0.000 2.858 368 T HA 0.398 4.748 4.350 0.000 0.000 0.285 368 T C 0.910 175.620 174.700 0.016 0.000 1.052 368 T CA -0.962 61.147 62.100 0.014 0.000 1.009 368 T CB 1.528 70.400 68.868 0.008 0.000 1.241 368 T HN 0.482 nan 8.240 nan 0.000 0.542 369 R N -0.203 120.306 120.500 0.016 0.000 2.148 369 R HA 0.077 4.417 4.340 0.000 0.000 0.227 369 R C 2.093 178.410 176.300 0.029 0.000 1.103 369 R CA 1.230 57.341 56.100 0.019 0.000 0.983 369 R CB -0.521 29.788 30.300 0.016 0.000 0.874 369 R HN 0.825 nan 8.270 nan 0.000 0.451 370 G N 0.340 109.160 108.800 0.032 0.000 3.141 370 G HA2 0.102 4.062 3.960 0.000 0.000 0.218 370 G HA3 0.102 4.062 3.960 0.000 0.000 0.218 370 G C 0.178 175.143 174.900 0.109 0.000 1.170 370 G CA -0.288 44.846 45.100 0.058 0.000 0.769 370 G HN -0.031 nan 8.290 nan 0.000 0.546 371 V N 2.341 122.306 119.914 0.085 0.000 2.470 371 V HA 0.206 4.326 4.120 0.000 0.000 0.276 371 V C 0.175 176.392 176.094 0.205 0.000 1.040 371 V CA -0.646 61.757 62.300 0.171 0.000 1.008 371 V CB 0.326 32.189 31.823 0.066 0.000 0.990 371 V HN 0.618 nan 8.190 nan 0.000 0.477 372 N N 4.649 123.538 118.700 0.315 0.000 2.592 372 N HA 0.588 5.329 4.740 0.000 0.000 0.292 372 N C 0.877 176.375 175.510 -0.019 0.000 1.260 372 N CA -0.214 52.867 53.050 0.052 0.000 0.910 372 N CB 1.285 39.741 38.487 -0.051 0.000 1.257 372 N HN 0.397 nan 8.380 nan 0.000 0.569 373 A N -0.216 122.556 122.820 -0.079 0.000 2.024 373 A HA -0.198 4.122 4.320 0.000 0.000 0.220 373 A C 1.554 179.060 177.584 -0.131 0.000 1.164 373 A CA 1.356 53.323 52.037 -0.116 0.000 0.643 373 A CB -0.952 17.939 19.000 -0.182 0.000 0.806 373 A HN 0.712 nan 8.150 nan 0.000 0.451 374 N N -0.476 118.126 118.700 -0.163 0.000 2.216 374 N HA -0.112 4.629 4.740 0.000 0.000 0.183 374 N C 1.435 176.853 175.510 -0.153 0.000 1.017 374 N CA 1.577 54.533 53.050 -0.156 0.000 0.861 374 N CB -0.632 37.744 38.487 -0.184 0.000 0.986 374 N HN 0.785 nan 8.380 nan 0.000 0.428 375 H N 0.201 119.249 119.070 -0.038 0.000 2.421 375 H HA 0.104 4.660 4.556 0.000 0.000 0.298 375 H C 1.966 177.274 175.328 -0.032 0.000 1.087 375 H CA 0.795 56.819 56.048 -0.040 0.000 1.330 375 H CB 0.219 29.968 29.762 -0.022 0.000 1.388 375 H HN 0.139 nan 8.280 nan 0.000 0.526 376 I N 0.050 120.671 120.570 0.084 0.000 2.400 376 I HA -0.184 3.987 4.170 0.000 0.000 0.248 376 I C 1.933 178.087 176.117 0.061 0.000 1.109 376 I CA 0.724 62.071 61.300 0.079 0.000 1.425 376 I CB -0.036 38.003 38.000 0.064 0.000 1.094 376 I HN 0.226 nan 8.210 nan 0.000 0.425 377 I N 0.674 121.246 120.570 0.004 0.000 2.118 377 I HA -0.376 3.794 4.170 0.000 0.000 0.241 377 I C 2.790 178.895 176.117 -0.020 0.000 1.070 377 I CA 1.594 62.890 61.300 -0.006 0.000 1.327 377 I CB -0.450 37.528 38.000 -0.037 0.000 1.034 377 I HN 0.219 nan 8.210 nan 0.000 0.405 378 R N 1.152 121.607 120.500 -0.076 0.000 2.073 378 R HA -0.183 4.157 4.340 0.000 0.000 0.234 378 R C 2.355 178.616 176.300 -0.065 0.000 1.134 378 R CA 1.692 57.693 56.100 -0.165 0.000 0.952 378 R CB -0.298 29.881 30.300 -0.201 0.000 0.850 378 R HN 0.364 nan 8.270 nan 0.000 0.433 379 A N -0.024 122.797 122.820 0.001 0.000 1.972 379 A HA -0.115 4.205 4.320 0.000 0.000 0.219 379 A C 2.129 179.791 177.584 0.130 0.000 1.169 379 A CA 1.922 53.988 52.037 0.049 0.000 0.635 379 A CB -0.797 18.246 19.000 0.072 0.000 0.810 379 A HN 0.490 nan 8.150 nan 0.000 0.446 380 T N 0.504 115.143 114.554 0.143 0.000 2.684 380 T HA -0.123 4.228 4.350 0.000 0.000 0.267 380 T C 1.804 176.598 174.700 0.156 0.000 1.036 380 T CA 1.490 63.708 62.100 0.195 0.000 1.148 380 T CB -0.371 68.632 68.868 0.225 0.000 0.863 380 T HN 0.372 nan 8.240 nan 0.000 0.436 381 L N 0.596 121.880 121.223 0.101 0.000 2.046 381 L HA -0.095 4.245 4.340 0.000 0.000 0.208 381 L C 2.745 179.663 176.870 0.080 0.000 1.077 381 L CA 1.424 56.330 54.840 0.108 0.000 0.747 381 L CB -0.504 41.634 42.059 0.132 0.000 0.896 381 L HN 0.347 nan 8.230 nan 0.000 0.432 382 E N -0.359 119.839 120.200 -0.003 0.000 2.204 382 E HA -0.195 4.155 4.350 0.000 0.000 0.195 382 E C 2.217 178.798 176.600 -0.032 0.000 0.990 382 E CA 1.354 57.643 56.400 -0.185 0.000 0.821 382 E CB -0.040 29.369 29.700 -0.485 0.000 0.750 382 E HN 0.534 nan 8.360 nan 0.000 0.477 383 S N 0.696 116.472 115.700 0.127 0.000 2.423 383 S HA -0.109 4.361 4.470 0.000 0.000 0.231 383 S C 1.977 176.581 174.600 0.006 0.000 1.014 383 S CA 0.544 58.819 58.200 0.126 0.000 0.965 383 S CB -0.375 63.020 63.200 0.325 0.000 0.785 383 S HN 0.194 nan 8.310 nan 0.000 0.495 384 I N 1.941 122.551 120.570 0.067 0.000 2.252 384 I HA -0.078 4.092 4.170 0.000 0.000 0.245 384 I C 3.041 179.189 176.117 0.053 0.000 1.102 384 I CA 1.134 62.492 61.300 0.097 0.000 1.385 384 I CB -0.604 37.478 38.000 0.137 0.000 1.064 384 I HN 0.437 nan 8.210 nan 0.000 0.414 385 A N 0.113 122.922 122.820 -0.018 0.000 1.929 385 A HA -0.172 4.148 4.320 0.000 0.000 0.216 385 A C 2.118 179.580 177.584 -0.203 0.000 1.176 385 A CA 1.202 53.186 52.037 -0.089 0.000 0.628 385 A CB -0.761 18.196 19.000 -0.072 0.000 0.816 385 A HN 0.321 nan 8.150 nan 0.000 0.444 386 Y N 0.399 120.533 120.300 -0.277 0.000 2.145 386 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 386 Y C 2.724 178.335 175.900 -0.482 0.000 1.145 386 Y CA 1.695 59.413 58.100 -0.638 0.000 1.148 386 Y CB -0.759 36.705 38.460 -1.660 0.000 0.981 386 Y HN 0.418 nan 8.280 nan 0.000 0.507 387 Q N -1.021 118.644 119.800 -0.225 0.000 2.124 387 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 387 Q C 2.114 178.126 176.000 0.020 0.000 0.977 387 Q CA 1.937 57.779 55.803 0.065 0.000 0.850 387 Q CB -0.393 28.410 28.738 0.108 0.000 0.901 387 Q HN 0.415 nan 8.270 nan 0.000 0.429 388 T N 0.656 115.196 114.554 -0.024 0.000 2.746 388 T HA -0.186 4.164 4.350 0.000 0.000 0.267 388 T C 1.699 176.371 174.700 -0.046 0.000 1.039 388 T CA 1.417 63.492 62.100 -0.042 0.000 1.142 388 T CB -0.176 68.692 68.868 -0.000 0.000 0.866 388 T HN 0.284 nan 8.240 nan 0.000 0.444 389 R N 0.938 121.401 120.500 -0.061 0.000 2.096 389 R HA -0.132 4.208 4.340 0.000 0.000 0.235 389 R C 1.848 178.163 176.300 0.025 0.000 1.127 389 R CA 1.735 57.773 56.100 -0.104 0.000 0.968 389 R CB -0.256 29.866 30.300 -0.296 0.000 0.861 389 R HN 0.254 nan 8.270 nan 0.000 0.440 390 D N 0.109 120.612 120.400 0.173 0.000 2.104 390 D HA -0.168 4.472 4.640 0.000 0.000 0.194 390 D C 1.932 178.245 176.300 0.023 0.000 0.994 390 D CA 1.910 56.028 54.000 0.196 0.000 0.830 390 D CB -0.255 40.686 40.800 0.236 0.000 0.959 390 D HN 0.330 nan 8.370 nan 0.000 0.452 391 V N -0.482 119.416 119.914 -0.027 0.000 2.453 391 V HA -0.071 4.049 4.120 0.000 0.000 0.247 391 V C 2.449 178.524 176.094 -0.032 0.000 1.048 391 V CA 0.915 63.178 62.300 -0.060 0.000 1.049 391 V CB -0.973 30.797 31.823 -0.090 0.000 0.672 391 V HN 0.113 nan 8.190 nan 0.000 0.457 392 L N 0.479 121.683 121.223 -0.032 0.000 2.046 392 L HA -0.139 4.201 4.340 0.000 0.000 0.208 392 L C 2.782 179.639 176.870 -0.022 0.000 1.077 392 L CA 2.161 56.981 54.840 -0.034 0.000 0.747 392 L CB -0.398 41.629 42.059 -0.054 0.000 0.896 392 L HN 0.370 nan 8.230 nan 0.000 0.432 393 E N -0.082 120.113 120.200 -0.008 0.000 2.106 393 E HA -0.199 4.151 4.350 0.000 0.000 0.192 393 E C 2.180 178.788 176.600 0.013 0.000 0.984 393 E CA 0.970 57.376 56.400 0.009 0.000 0.806 393 E CB -0.219 29.510 29.700 0.048 0.000 0.750 393 E HN 0.693 nan 8.360 nan 0.000 0.458 394 A N 1.402 124.226 122.820 0.007 0.000 1.902 394 A HA -0.190 4.130 4.320 0.000 0.000 0.217 394 A C 2.154 179.746 177.584 0.014 0.000 1.181 394 A CA 1.464 53.505 52.037 0.007 0.000 0.623 394 A CB -0.458 18.535 19.000 -0.012 0.000 0.818 394 A HN 0.223 nan 8.150 nan 0.000 0.443 395 M N -0.684 118.921 119.600 0.008 0.000 2.213 395 M HA -0.195 4.286 4.480 0.000 0.000 0.263 395 M C 2.264 178.567 176.300 0.005 0.000 1.062 395 M CA 2.112 57.420 55.300 0.013 0.000 1.105 395 M CB -0.160 32.445 32.600 0.008 0.000 1.385 395 M HN 0.615 nan 8.290 nan 0.000 0.417 396 Q N -0.234 119.563 119.800 -0.003 0.000 2.079 396 Q HA -0.152 4.189 4.340 0.000 0.000 0.200 396 Q C 1.917 177.917 176.000 0.001 0.000 0.974 396 Q CA 1.701 57.498 55.803 -0.010 0.000 0.840 396 Q CB -0.204 28.524 28.738 -0.018 0.000 0.898 396 Q HN 0.649 nan 8.270 nan 0.000 0.430 397 A N 0.961 123.787 122.820 0.009 0.000 1.877 397 A HA -0.210 4.110 4.320 0.000 0.000 0.216 397 A C 1.670 179.263 177.584 0.016 0.000 1.186 397 A CA 1.874 53.920 52.037 0.015 0.000 0.620 397 A CB -0.580 18.433 19.000 0.021 0.000 0.822 397 A HN 0.460 nan 8.150 nan 0.000 0.443 398 D N -0.645 119.767 120.400 0.020 0.000 2.234 398 D HA -0.061 4.579 4.640 0.000 0.000 0.205 398 D C 2.356 178.667 176.300 0.018 0.000 0.962 398 D CA 1.597 55.611 54.000 0.023 0.000 0.855 398 D CB -0.052 40.768 40.800 0.034 0.000 0.951 398 D HN 0.587 nan 8.370 nan 0.000 0.500 399 S N -1.343 114.365 115.700 0.014 0.000 2.483 399 S HA 0.241 4.712 4.470 0.000 0.000 0.221 399 S C 1.864 176.467 174.600 0.004 0.000 1.030 399 S CA 0.784 58.990 58.200 0.010 0.000 0.925 399 S CB 0.547 63.752 63.200 0.007 0.000 0.795 399 S HN 0.227 nan 8.310 nan 0.000 0.511 400 G N 1.369 110.170 108.800 0.002 0.000 2.168 400 G HA2 -0.238 3.722 3.960 0.000 0.000 0.263 400 G HA3 -0.238 3.722 3.960 0.000 0.000 0.263 400 G C -0.006 174.888 174.900 -0.010 0.000 0.977 400 G CA 0.507 45.607 45.100 -0.000 0.000 0.659 400 G HN 0.626 nan 8.290 nan 0.000 0.533 401 I N 0.415 120.972 120.570 -0.022 0.000 2.336 401 I HA 0.358 4.529 4.170 0.000 0.000 0.292 401 I C 0.808 176.875 176.117 -0.083 0.000 0.991 401 I CA -0.854 60.416 61.300 -0.050 0.000 1.227 401 I CB 1.470 39.440 38.000 -0.050 0.000 1.366 401 I HN 0.084 nan 8.210 nan 0.000 0.466 402 R N 7.066 127.492 120.500 -0.123 0.000 2.210 402 R HA 0.432 4.772 4.340 0.000 0.000 0.338 402 R C -0.834 175.224 176.300 -0.402 0.000 1.062 402 R CA -0.528 55.464 56.100 -0.179 0.000 0.902 402 R CB 0.500 30.742 30.300 -0.097 0.000 1.050 402 R HN 0.618 nan 8.270 nan 0.000 0.461 403 L N 4.780 125.841 121.223 -0.271 0.000 2.416 403 L HA 0.110 4.450 4.340 0.000 0.000 0.272 403 L C 0.774 177.475 176.870 -0.282 0.000 1.161 403 L CA 0.072 54.745 54.840 -0.278 0.000 0.845 403 L CB 0.917 42.905 42.059 -0.119 0.000 1.119 403 L HN 0.836 nan 8.230 nan 0.000 0.464 404 H N 1.318 120.386 119.070 -0.003 0.000 2.648 404 H HA 0.440 4.996 4.556 0.000 0.000 0.265 404 H C 0.117 175.442 175.328 -0.004 0.000 0.961 404 H CA 0.129 56.174 56.048 -0.005 0.000 1.185 404 H CB 0.782 30.541 29.762 -0.003 0.000 1.449 404 H HN 0.674 nan 8.280 nan 0.000 0.523 405 A N 1.066 123.928 122.820 0.070 0.000 2.517 405 A HA 0.419 4.739 4.320 0.000 0.000 0.297 405 A C -1.837 175.761 177.584 0.024 0.000 1.050 405 A CA -0.703 51.364 52.037 0.049 0.000 0.694 405 A CB 1.166 20.199 19.000 0.056 0.000 1.277 405 A HN 0.127 nan 8.150 nan 0.000 0.400 406 L N 1.874 123.112 121.223 0.026 0.000 2.261 406 L HA 0.657 4.997 4.340 0.000 0.000 0.289 406 L C 0.385 177.287 176.870 0.053 0.000 1.059 406 L CA -0.226 54.630 54.840 0.028 0.000 0.816 406 L CB 0.649 42.721 42.059 0.021 0.000 1.191 406 L HN 0.712 nan 8.230 nan 0.000 0.431 407 R N 4.774 125.301 120.500 0.046 0.000 2.267 407 R HA 0.596 4.936 4.340 0.000 0.000 0.319 407 R C -0.894 175.451 176.300 0.074 0.000 1.067 407 R CA -0.200 55.935 56.100 0.059 0.000 0.936 407 R CB 0.516 30.840 30.300 0.041 0.000 1.006 407 R HN 0.545 nan 8.270 nan 0.000 0.452 408 V N 0.664 120.646 119.914 0.113 0.000 3.181 408 V HA 0.636 4.756 4.120 0.000 0.000 0.314 408 V C -0.426 175.757 176.094 0.148 0.000 1.173 408 V CA -0.932 61.467 62.300 0.165 0.000 1.052 408 V CB 1.853 33.857 31.823 0.302 0.000 1.123 408 V HN 0.897 nan 8.190 nan 0.000 0.454 409 D N 0.083 120.597 120.400 0.189 0.000 2.432 409 D HA 0.378 5.018 4.640 0.000 0.000 0.258 409 D C 0.508 176.892 176.300 0.140 0.000 1.146 409 D CA 0.113 54.202 54.000 0.148 0.000 1.015 409 D CB 1.878 42.767 40.800 0.149 0.000 1.107 409 D HN 0.965 nan 8.370 nan 0.000 0.529 410 G N -1.053 107.810 108.800 0.106 0.000 3.575 410 G HA2 0.378 4.338 3.960 0.000 0.000 0.273 410 G HA3 0.378 4.338 3.960 0.000 0.000 0.273 410 G C 0.625 175.574 174.900 0.082 0.000 1.053 410 G CA -0.079 45.075 45.100 0.090 0.000 0.803 410 G HN 0.643 nan 8.290 nan 0.000 0.528 411 G N -0.476 108.381 108.800 0.096 0.000 2.553 411 G HA2 0.422 4.382 3.960 0.000 0.000 0.278 411 G HA3 0.422 4.382 3.960 0.000 0.000 0.278 411 G C 1.311 176.258 174.900 0.079 0.000 1.349 411 G CA 0.304 45.458 45.100 0.089 0.000 1.037 411 G HN 0.343 nan 8.290 nan 0.000 0.508 412 A N -1.610 121.256 122.820 0.077 0.000 2.066 412 A HA 0.157 4.477 4.320 0.000 0.000 0.218 412 A C 2.244 179.864 177.584 0.059 0.000 1.157 412 A CA 1.432 53.507 52.037 0.062 0.000 0.670 412 A CB -0.203 18.832 19.000 0.059 0.000 0.804 412 A HN 0.418 nan 8.150 nan 0.000 0.453 413 V N -0.706 119.256 119.914 0.080 0.000 2.878 413 V HA 0.056 4.176 4.120 0.000 0.000 0.250 413 V C 1.971 178.043 176.094 -0.037 0.000 1.075 413 V CA 1.076 63.415 62.300 0.065 0.000 1.096 413 V CB -0.594 31.315 31.823 0.144 0.000 0.724 413 V HN 0.503 nan 8.190 nan 0.000 0.467 414 A N 2.520 125.310 122.820 -0.050 0.000 3.033 414 A HA 0.240 4.560 4.320 0.000 0.000 0.250 414 A C 0.613 178.112 177.584 -0.142 0.000 1.633 414 A CA -0.345 51.569 52.037 -0.204 0.000 1.290 414 A CB -1.481 17.478 19.000 -0.069 0.000 1.048 414 A HN 0.759 nan 8.150 nan 0.000 0.648 415 N N -0.482 118.151 118.700 -0.112 0.000 2.371 415 N HA 0.025 4.765 4.740 0.000 0.000 0.243 415 N C 0.569 176.005 175.510 -0.123 0.000 1.287 415 N CA -0.215 52.805 53.050 -0.050 0.000 0.911 415 N CB 0.330 38.829 38.487 0.020 0.000 1.142 415 N HN 0.164 nan 8.380 nan 0.000 0.451 416 N N -0.058 118.626 118.700 -0.027 0.000 2.061 416 N HA -0.187 4.553 4.740 0.000 0.000 0.193 416 N C 1.070 176.496 175.510 -0.141 0.000 1.030 416 N CA 1.158 54.192 53.050 -0.027 0.000 0.856 416 N CB -0.677 37.908 38.487 0.163 0.000 1.023 416 N HN 0.660 nan 8.380 nan 0.000 0.424 417 F N 1.069 120.958 119.950 -0.101 0.000 2.102 417 F HA -0.110 4.418 4.527 0.000 0.000 0.298 417 F C 2.051 177.774 175.800 -0.128 0.000 1.105 417 F CA 0.871 58.819 58.000 -0.087 0.000 1.239 417 F CB -0.422 38.541 39.000 -0.061 0.000 0.991 417 F HN 0.026 nan 8.300 nan 0.000 0.474 418 L N 0.074 121.156 121.223 -0.235 0.000 2.093 418 L HA -0.153 4.187 4.340 0.000 0.000 0.208 418 L C 2.081 178.670 176.870 -0.468 0.000 1.085 418 L CA 1.641 56.293 54.840 -0.313 0.000 0.755 418 L CB -0.766 41.178 42.059 -0.192 0.000 0.904 418 L HN 0.150 nan 8.230 nan 0.000 0.435 419 M N -1.009 118.224 119.600 -0.610 0.000 2.175 419 M HA -0.156 4.324 4.480 0.000 0.000 0.264 419 M C 2.282 178.099 176.300 -0.805 0.000 1.063 419 M CA 1.471 56.263 55.300 -0.847 0.000 1.119 419 M CB -1.150 30.615 32.600 -1.392 0.000 1.377 419 M HN 0.399 nan 8.290 nan 0.000 0.415 420 Q N -0.078 119.300 119.800 -0.703 0.000 2.083 420 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 420 Q C 1.893 177.710 176.000 -0.305 0.000 0.969 420 Q CA 1.538 57.135 55.803 -0.344 0.000 0.838 420 Q CB -0.569 28.067 28.738 -0.170 0.000 0.900 420 Q HN 0.385 nan 8.270 nan 0.000 0.436 421 F N 0.670 120.264 119.950 -0.593 0.000 2.171 421 F HA -0.141 4.386 4.527 0.000 0.000 0.300 421 F C 2.180 177.745 175.800 -0.391 0.000 1.090 421 F CA 1.741 59.425 58.000 -0.526 0.000 1.293 421 F CB -0.374 38.187 39.000 -0.730 0.000 1.013 421 F HN 0.195 nan 8.300 nan 0.000 0.486 422 Q N 0.152 119.705 119.800 -0.412 0.000 2.061 422 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 422 Q C 2.539 178.320 176.000 -0.364 0.000 0.984 422 Q CA 2.406 57.984 55.803 -0.374 0.000 0.846 422 Q CB -0.925 27.663 28.738 -0.250 0.000 0.902 422 Q HN 0.388 nan 8.270 nan 0.000 0.421 423 S N -0.384 115.144 115.700 -0.287 0.000 2.356 423 S HA -0.170 4.300 4.470 0.000 0.000 0.223 423 S C 1.361 175.822 174.600 -0.231 0.000 1.032 423 S CA 1.534 59.624 58.200 -0.184 0.000 1.005 423 S CB -0.546 62.609 63.200 -0.074 0.000 0.867 423 S HN 0.500 nan 8.310 nan 0.000 0.449 424 D N 0.784 121.005 120.400 -0.299 0.000 2.123 424 D HA -0.085 4.555 4.640 0.000 0.000 0.196 424 D C 1.699 177.777 176.300 -0.370 0.000 0.992 424 D CA 0.953 54.777 54.000 -0.294 0.000 0.833 424 D CB -0.369 40.252 40.800 -0.298 0.000 0.954 424 D HN 0.429 nan 8.370 nan 0.000 0.455 425 I N -0.091 120.112 120.570 -0.613 0.000 2.876 425 I HA -0.015 4.155 4.170 0.000 0.000 0.264 425 I C 1.817 177.708 176.117 -0.377 0.000 1.204 425 I CA 0.613 61.570 61.300 -0.572 0.000 1.485 425 I CB 0.140 37.591 38.000 -0.915 0.000 1.103 425 I HN -0.063 nan 8.210 nan 0.000 0.446 426 L N 0.078 121.104 121.223 -0.328 0.000 2.307 426 L HA 0.243 4.583 4.340 0.000 0.000 0.211 426 L C 1.592 178.368 176.870 -0.156 0.000 1.099 426 L CA 0.715 55.415 54.840 -0.233 0.000 0.816 426 L CB -0.634 41.315 42.059 -0.182 0.000 0.952 426 L HN 0.383 nan 8.230 nan 0.000 0.455 427 G N 1.141 109.857 108.800 -0.140 0.000 2.221 427 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 427 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 427 G C 0.075 174.945 174.900 -0.050 0.000 1.041 427 G CA 0.551 45.603 45.100 -0.080 0.000 0.807 427 G HN 0.333 nan 8.290 nan 0.000 0.502 428 T N -0.740 113.780 114.554 -0.057 0.000 2.909 428 T HA 0.602 4.952 4.350 0.000 0.000 0.299 428 T C 0.357 175.051 174.700 -0.010 0.000 1.073 428 T CA -0.953 61.135 62.100 -0.020 0.000 0.999 428 T CB 1.626 70.480 68.868 -0.022 0.000 1.098 428 T HN 0.457 nan 8.240 nan 0.000 0.477 429 R N 0.777 121.288 120.500 0.019 0.000 2.679 429 R HA 0.459 4.799 4.340 0.000 0.000 0.268 429 R C -0.656 175.676 176.300 0.053 0.000 1.044 429 R CA -0.282 55.842 56.100 0.041 0.000 1.105 429 R CB 0.326 30.650 30.300 0.040 0.000 0.989 429 R HN 0.304 nan 8.270 nan 0.000 0.447 430 V N 2.722 122.698 119.914 0.102 0.000 2.448 430 V HA 0.211 4.331 4.120 0.000 0.000 0.295 430 V C -0.400 175.811 176.094 0.195 0.000 1.025 430 V CA -0.624 61.753 62.300 0.128 0.000 0.859 430 V CB 1.740 33.611 31.823 0.081 0.000 0.988 430 V HN 0.737 nan 8.190 nan 0.000 0.431 431 E N 3.898 124.182 120.200 0.141 0.000 2.129 431 E HA 0.480 4.830 4.350 0.000 0.000 0.268 431 E C -0.511 176.172 176.600 0.138 0.000 0.900 431 E CA -0.619 55.856 56.400 0.124 0.000 0.755 431 E CB 2.174 31.917 29.700 0.071 0.000 1.117 431 E HN 0.474 nan 8.360 nan 0.000 0.410 432 R N 4.630 125.231 120.500 0.168 0.000 2.312 432 R HA 0.301 4.642 4.340 0.000 0.000 0.310 432 R C -2.603 173.761 176.300 0.107 0.000 1.064 432 R CA -2.135 54.062 56.100 0.162 0.000 0.983 432 R CB 0.645 31.094 30.300 0.249 0.000 1.139 432 R HN 0.232 nan 8.270 nan 0.000 0.536 433 P HA -0.079 nan 4.420 nan 0.000 0.266 433 P C -0.876 176.459 177.300 0.059 0.000 1.195 433 P CA 0.195 63.328 63.100 0.055 0.000 0.768 433 P CB 0.585 32.313 31.700 0.047 0.000 0.838 434 E N 2.208 122.436 120.200 0.046 0.000 1.979 434 E HA 0.258 4.608 4.350 0.000 0.000 0.285 434 E C -1.160 175.465 176.600 0.042 0.000 1.188 434 E CA -0.254 56.174 56.400 0.046 0.000 1.214 434 E CB -0.208 29.514 29.700 0.035 0.000 1.210 434 E HN 0.113 nan 8.360 nan 0.000 0.477 435 V N 4.246 124.189 119.914 0.047 0.000 2.524 435 V HA 0.235 4.356 4.120 0.000 0.000 0.297 435 V C 0.710 176.832 176.094 0.046 0.000 1.035 435 V CA -0.721 61.603 62.300 0.041 0.000 0.867 435 V CB 1.594 33.437 31.823 0.034 0.000 1.004 435 V HN 0.563 nan 8.190 nan 0.000 0.426 436 R N 1.980 122.505 120.500 0.042 0.000 2.140 436 R HA 0.195 4.535 4.340 0.000 0.000 0.213 436 R C -0.050 176.277 176.300 0.045 0.000 1.059 436 R CA 0.531 56.658 56.100 0.046 0.000 1.000 436 R CB 0.492 30.816 30.300 0.041 0.000 0.910 436 R HN 0.561 nan 8.270 nan 0.000 0.455 437 E N 1.180 121.399 120.200 0.032 0.000 3.898 437 E HA 0.060 4.410 4.350 0.000 0.000 0.219 437 E C 0.274 176.874 176.600 0.001 0.000 1.207 437 E CA -0.086 56.329 56.400 0.025 0.000 1.240 437 E CB 1.393 31.108 29.700 0.024 0.000 1.239 437 E HN -0.076 nan 8.360 nan 0.000 0.422 438 V N 1.025 120.943 119.914 0.007 0.000 2.515 438 V HA -0.226 3.894 4.120 0.000 0.000 0.250 438 V C 1.730 177.808 176.094 -0.028 0.000 1.058 438 V CA 2.425 64.714 62.300 -0.018 0.000 1.064 438 V CB -0.068 31.762 31.823 0.012 0.000 0.675 438 V HN 0.412 nan 8.190 nan 0.000 0.461 439 T N 0.507 115.063 114.554 0.004 0.000 2.701 439 T HA -0.114 4.236 4.350 0.000 0.000 0.263 439 T C 2.016 176.711 174.700 -0.009 0.000 1.040 439 T CA 1.619 63.724 62.100 0.008 0.000 1.147 439 T CB -0.555 68.328 68.868 0.025 0.000 0.865 439 T HN 0.636 nan 8.240 nan 0.000 0.426 440 A N 1.250 124.066 122.820 -0.007 0.000 1.940 440 A HA -0.032 4.288 4.320 0.000 0.000 0.219 440 A C 2.236 179.785 177.584 -0.058 0.000 1.176 440 A CA 1.212 53.244 52.037 -0.009 0.000 0.631 440 A CB -0.809 18.197 19.000 0.010 0.000 0.814 440 A HN 0.380 nan 8.150 nan 0.000 0.446 441 L N 0.195 121.337 121.223 -0.135 0.000 2.017 441 L HA -0.046 4.294 4.340 0.000 0.000 0.208 441 L C 2.433 178.958 176.870 -0.574 0.000 1.073 441 L CA 2.306 56.926 54.840 -0.366 0.000 0.745 441 L CB -1.250 40.570 42.059 -0.399 0.000 0.894 441 L HN 0.314 nan 8.230 nan 0.000 0.432 442 G N -1.047 107.590 108.800 -0.272 0.000 2.476 442 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 442 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 442 G C 1.587 176.572 174.900 0.141 0.000 1.164 442 G CA 0.957 46.075 45.100 0.030 0.000 0.768 442 G HN 0.646 nan 8.290 nan 0.000 0.560 443 A N 0.814 123.664 122.820 0.050 0.000 1.969 443 A HA 0.370 4.691 4.320 0.000 0.000 0.218 443 A C 2.755 180.420 177.584 0.135 0.000 1.169 443 A CA 2.064 54.146 52.037 0.074 0.000 0.635 443 A CB -0.553 18.475 19.000 0.048 0.000 0.810 443 A HN 0.735 nan 8.150 nan 0.000 0.445 444 A N -1.134 121.757 122.820 0.119 0.000 1.872 444 A HA 0.031 4.351 4.320 0.000 0.000 0.214 444 A C 2.069 179.971 177.584 0.530 0.000 1.187 444 A CA 1.322 53.513 52.037 0.258 0.000 0.614 444 A CB -0.748 18.389 19.000 0.228 0.000 0.826 444 A HN 0.483 nan 8.150 nan 0.000 0.442 445 Y N 0.351 120.850 120.300 0.332 0.000 2.128 445 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 445 Y C 2.277 178.438 175.900 0.435 0.000 1.154 445 Y CA 0.859 59.168 58.100 0.347 0.000 1.149 445 Y CB -1.220 37.406 38.460 0.276 0.000 0.976 445 Y HN 0.193 nan 8.280 nan 0.000 0.505 446 L N -0.676 120.836 121.223 0.481 0.000 1.989 446 L HA -0.271 4.069 4.340 0.000 0.000 0.211 446 L C 2.702 179.698 176.870 0.209 0.000 1.071 446 L CA 1.467 56.429 54.840 0.203 0.000 0.749 446 L CB -0.963 41.090 42.059 -0.011 0.000 0.890 446 L HN 0.171 nan 8.230 nan 0.000 0.431 447 A N 0.116 123.068 122.820 0.219 0.000 1.902 447 A HA -0.126 4.194 4.320 0.000 0.000 0.217 447 A C 2.400 180.086 177.584 0.169 0.000 1.181 447 A CA 1.775 53.902 52.037 0.150 0.000 0.623 447 A CB -1.296 17.778 19.000 0.123 0.000 0.818 447 A HN 0.466 nan 8.150 nan 0.000 0.443 448 G N -0.250 108.744 108.800 0.322 0.000 2.418 448 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 448 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 448 G C 1.547 176.665 174.900 0.363 0.000 1.158 448 G CA 0.971 46.280 45.100 0.347 0.000 0.771 448 G HN 0.425 nan 8.290 nan 0.000 0.545 449 L N 0.669 122.138 121.223 0.411 0.000 2.079 449 L HA -0.083 4.257 4.340 0.000 0.000 0.210 449 L C 3.352 180.324 176.870 0.170 0.000 1.081 449 L CA 1.010 56.029 54.840 0.299 0.000 0.752 449 L CB -0.289 41.937 42.059 0.279 0.000 0.896 449 L HN 0.320 nan 8.230 nan 0.000 0.433 450 A N -0.327 122.566 122.820 0.122 0.000 1.968 450 A HA -0.093 4.227 4.320 0.000 0.000 0.217 450 A C 2.012 179.612 177.584 0.026 0.000 1.169 450 A CA 1.622 53.679 52.037 0.034 0.000 0.638 450 A CB -0.460 18.517 19.000 -0.037 0.000 0.812 450 A HN 0.341 nan 8.150 nan 0.000 0.446 451 V N -4.528 115.418 119.914 0.053 0.000 3.578 451 V HA 0.552 4.672 4.120 0.000 0.000 0.290 451 V C 1.275 177.408 176.094 0.065 0.000 1.376 451 V CA 0.651 62.972 62.300 0.036 0.000 1.083 451 V CB -0.653 31.177 31.823 0.012 0.000 0.911 451 V HN 1.408 nan 8.190 nan 0.000 0.433 452 G N 0.107 108.967 108.800 0.098 0.000 2.148 452 G HA2 -0.387 3.573 3.960 0.000 0.000 0.254 452 G HA3 -0.387 3.573 3.960 0.000 0.000 0.254 452 G C 0.395 175.347 174.900 0.087 0.000 0.981 452 G CA 0.606 45.761 45.100 0.093 0.000 0.670 452 G HN 0.586 nan 8.290 nan 0.000 0.528 453 F N 0.320 120.215 119.950 -0.091 0.000 2.091 453 F HA 0.155 4.682 4.527 0.000 0.000 0.299 453 F C 1.342 176.964 175.800 -0.297 0.000 1.103 453 F CA 1.575 59.408 58.000 -0.277 0.000 1.228 453 F CB 0.070 38.765 39.000 -0.507 0.000 0.984 453 F HN 0.291 nan 8.300 nan 0.000 0.477 454 W N 0.503 121.920 121.300 0.196 0.000 2.570 454 W HA 0.280 4.940 4.660 0.000 0.000 0.337 454 W C 0.937 177.487 176.519 0.052 0.000 1.067 454 W CA -0.648 56.730 57.345 0.056 0.000 1.229 454 W CB 1.032 30.488 29.460 -0.007 0.000 1.355 454 W HN -0.086 nan 8.180 nan 0.000 0.555 455 Q N 1.113 121.059 119.800 0.243 0.000 2.376 455 Q HA -0.016 4.324 4.340 0.000 0.000 0.206 455 Q C 0.179 176.249 176.000 0.116 0.000 0.921 455 Q CA 0.897 56.782 55.803 0.137 0.000 0.911 455 Q CB 0.347 29.137 28.738 0.087 0.000 1.032 455 Q HN 0.728 nan 8.270 nan 0.000 0.510 456 N N -2.864 115.901 118.700 0.109 0.000 3.373 456 N HA 0.093 4.833 4.740 0.000 0.000 0.275 456 N C -0.600 174.875 175.510 -0.058 0.000 1.489 456 N CA -0.581 52.496 53.050 0.045 0.000 0.872 456 N CB 0.017 38.518 38.487 0.022 0.000 1.555 456 N HN -0.146 nan 8.380 nan 0.000 0.500 457 L N -0.073 121.071 121.223 -0.131 0.000 2.599 457 L HA 0.176 4.516 4.340 0.000 0.000 0.230 457 L C 0.436 177.140 176.870 -0.277 0.000 1.141 457 L CA 0.296 54.950 54.840 -0.309 0.000 0.877 457 L CB -0.534 41.328 42.059 -0.328 0.000 1.009 457 L HN 0.557 nan 8.230 nan 0.000 0.447 458 D N 0.743 121.043 120.400 -0.167 0.000 2.084 458 D HA -0.199 4.441 4.640 0.000 0.000 0.194 458 D C 1.958 178.174 176.300 -0.140 0.000 0.990 458 D CA 1.403 55.330 54.000 -0.122 0.000 0.826 458 D CB 0.143 40.904 40.800 -0.066 0.000 0.971 458 D HN 0.329 nan 8.370 nan 0.000 0.453 459 E N -0.279 119.833 120.200 -0.146 0.000 2.216 459 E HA -0.017 4.333 4.350 0.000 0.000 0.192 459 E C 2.248 178.728 176.600 -0.200 0.000 0.988 459 E CA 0.080 56.402 56.400 -0.130 0.000 0.834 459 E CB 0.076 29.729 29.700 -0.079 0.000 0.772 459 E HN 0.249 nan 8.360 nan 0.000 0.479 460 L N 0.743 121.762 121.223 -0.339 0.000 2.093 460 L HA -0.201 4.139 4.340 0.000 0.000 0.208 460 L C 2.402 179.114 176.870 -0.264 0.000 1.085 460 L CA 1.102 55.695 54.840 -0.411 0.000 0.755 460 L CB -0.301 41.285 42.059 -0.788 0.000 0.904 460 L HN 0.104 nan 8.230 nan 0.000 0.435 461 Q N 0.117 119.775 119.800 -0.237 0.000 2.170 461 Q HA -0.220 4.120 4.340 0.000 0.000 0.203 461 Q C 1.512 177.449 176.000 -0.105 0.000 0.976 461 Q CA 1.390 57.098 55.803 -0.157 0.000 0.858 461 Q CB -0.042 28.613 28.738 -0.139 0.000 0.907 461 Q HN 0.573 nan 8.270 nan 0.000 0.433 462 E N 0.574 120.714 120.200 -0.101 0.000 2.479 462 E HA 0.022 4.372 4.350 0.000 0.000 0.193 462 E C -0.048 176.520 176.600 -0.053 0.000 1.049 462 E CA -0.090 56.270 56.400 -0.065 0.000 0.870 462 E CB 0.254 29.921 29.700 -0.056 0.000 0.944 462 E HN 0.053 nan 8.360 nan 0.000 0.492 463 K N 1.852 122.214 120.400 -0.064 0.000 2.349 463 K HA 0.272 4.592 4.320 0.000 0.000 0.289 463 K C -0.658 175.927 176.600 -0.026 0.000 1.064 463 K CA -0.270 55.992 56.287 -0.040 0.000 0.947 463 K CB 0.651 33.123 32.500 -0.045 0.000 1.007 463 K HN -0.065 nan 8.250 nan 0.000 0.478 464 A N 5.115 127.926 122.820 -0.015 0.000 2.437 464 A HA 0.159 4.479 4.320 0.000 0.000 0.303 464 A C -0.220 177.363 177.584 -0.002 0.000 1.324 464 A CA -0.556 51.475 52.037 -0.010 0.000 0.983 464 A CB 0.352 19.347 19.000 -0.008 0.000 1.142 464 A HN 0.600 nan 8.150 nan 0.000 0.541 465 V N 4.851 124.765 119.914 0.000 0.000 2.686 465 V HA 0.221 4.341 4.120 0.000 0.000 0.295 465 V C 0.509 176.607 176.094 0.007 0.000 1.055 465 V CA -0.358 61.948 62.300 0.009 0.000 1.050 465 V CB 0.815 32.646 31.823 0.013 0.000 0.984 465 V HN 0.700 nan 8.190 nan 0.000 0.482 466 I N 5.542 126.118 120.570 0.010 0.000 2.692 466 I HA 0.203 4.373 4.170 0.000 0.000 0.284 466 I C 0.398 176.520 176.117 0.008 0.000 1.159 466 I CA 0.674 61.976 61.300 0.005 0.000 1.423 466 I CB 0.454 38.458 38.000 0.005 0.000 1.380 466 I HN 0.676 nan 8.210 nan 0.000 0.580 467 E N 5.984 126.182 120.200 -0.002 0.000 2.260 467 E HA 0.379 4.729 4.350 0.000 0.000 0.266 467 E C -0.928 175.657 176.600 -0.026 0.000 0.887 467 E CA -0.941 55.460 56.400 0.002 0.000 0.777 467 E CB 1.394 31.097 29.700 0.005 0.000 1.205 467 E HN 0.438 nan 8.360 nan 0.000 0.414 468 R N 2.733 123.217 120.500 -0.026 0.000 2.404 468 R HA 0.259 4.599 4.340 0.000 0.000 0.291 468 R C -0.803 175.411 176.300 -0.143 0.000 1.025 468 R CA -0.253 55.771 56.100 -0.127 0.000 0.991 468 R CB 1.165 31.372 30.300 -0.155 0.000 1.053 468 R HN 0.513 nan 8.270 nan 0.000 0.479 469 E N 4.276 124.303 120.200 -0.287 0.000 2.224 469 E HA 0.255 4.605 4.350 0.000 0.000 0.265 469 E C -1.508 174.873 176.600 -0.366 0.000 0.878 469 E CA -0.663 55.628 56.400 -0.182 0.000 0.759 469 E CB 0.843 30.488 29.700 -0.091 0.000 1.164 469 E HN 0.419 nan 8.360 nan 0.000 0.414 470 F N 2.507 122.441 119.950 -0.026 0.000 2.480 470 F HA 0.542 5.069 4.527 0.000 0.000 0.329 470 F C 0.371 176.146 175.800 -0.042 0.000 1.091 470 F CA -0.753 57.224 58.000 -0.039 0.000 0.972 470 F CB 1.713 40.679 39.000 -0.057 0.000 1.150 470 F HN 0.298 nan 8.300 nan 0.000 0.467 471 R N 2.135 122.701 120.500 0.110 0.000 2.740 471 R HA 0.509 4.849 4.340 0.000 0.000 0.282 471 R C -2.765 173.552 176.300 0.029 0.000 0.969 471 R CA -2.068 54.058 56.100 0.043 0.000 0.918 471 R CB 1.516 31.822 30.300 0.010 0.000 1.175 471 R HN 0.249 nan 8.270 nan 0.000 0.464 472 P HA 0.053 nan 4.420 nan 0.000 0.267 472 P C -0.025 177.266 177.300 -0.015 0.000 1.205 472 P CA 0.142 63.225 63.100 -0.028 0.000 0.765 472 P CB 0.870 32.548 31.700 -0.038 0.000 0.828 473 G N 2.680 111.469 108.800 -0.019 0.000 3.324 473 G HA2 0.402 4.362 3.960 0.000 0.000 0.251 473 G HA3 0.402 4.362 3.960 0.000 0.000 0.251 473 G C 0.321 175.224 174.900 0.005 0.000 1.072 473 G CA -0.192 44.908 45.100 0.001 0.000 0.787 473 G HN 0.586 nan 8.290 nan 0.000 0.537 474 I N -4.226 116.340 120.570 -0.007 0.000 3.095 474 I HA 0.692 4.862 4.170 0.000 0.000 0.310 474 I C -1.247 174.871 176.117 0.003 0.000 1.196 474 I CA -1.287 60.018 61.300 0.008 0.000 0.985 474 I CB 2.196 40.208 38.000 0.021 0.000 1.250 474 I HN -0.290 nan 8.210 nan 0.000 0.446 475 E N 1.503 121.713 120.200 0.017 0.000 2.254 475 E HA 0.303 4.653 4.350 0.000 0.000 0.261 475 E C 0.508 177.125 176.600 0.029 0.000 1.051 475 E CA -0.740 55.671 56.400 0.018 0.000 0.902 475 E CB 1.338 31.050 29.700 0.020 0.000 1.168 475 E HN 0.694 nan 8.360 nan 0.000 0.423 476 T N 0.831 115.402 114.554 0.028 0.000 2.759 476 T HA -0.124 4.226 4.350 0.000 0.000 0.269 476 T C 1.641 176.383 174.700 0.069 0.000 1.042 476 T CA 1.955 64.078 62.100 0.040 0.000 1.140 476 T CB -0.090 68.799 68.868 0.035 0.000 0.864 476 T HN 0.413 nan 8.240 nan 0.000 0.455 477 T N 1.186 115.779 114.554 0.066 0.000 2.812 477 T HA -0.048 4.302 4.350 0.000 0.000 0.264 477 T C 1.938 176.715 174.700 0.128 0.000 1.042 477 T CA 1.157 63.307 62.100 0.083 0.000 1.140 477 T CB -0.132 68.766 68.868 0.050 0.000 0.870 477 T HN 0.539 nan 8.240 nan 0.000 0.445 478 E N 1.072 121.337 120.200 0.108 0.000 2.072 478 E HA -0.127 4.223 4.350 0.000 0.000 0.191 478 E C 2.413 179.147 176.600 0.223 0.000 0.985 478 E CA 0.648 57.142 56.400 0.157 0.000 0.801 478 E CB -0.032 29.734 29.700 0.111 0.000 0.750 478 E HN 0.307 nan 8.360 nan 0.000 0.452 479 R N 0.200 120.789 120.500 0.147 0.000 2.105 479 R HA -0.140 4.200 4.340 0.000 0.000 0.239 479 R C 1.578 178.004 176.300 0.210 0.000 1.135 479 R CA 1.742 57.917 56.100 0.126 0.000 0.967 479 R CB -0.053 30.265 30.300 0.031 0.000 0.861 479 R HN 0.151 nan 8.270 nan 0.000 0.442 480 N N -0.594 118.235 118.700 0.215 0.000 2.395 480 N HA -0.102 4.638 4.740 0.000 0.000 0.175 480 N C 1.211 176.887 175.510 0.276 0.000 1.029 480 N CA 0.601 53.793 53.050 0.238 0.000 0.897 480 N CB -0.246 38.345 38.487 0.172 0.000 0.991 480 N HN 0.256 nan 8.380 nan 0.000 0.441 481 Y N 2.266 122.665 120.300 0.164 0.000 2.114 481 Y HA -0.111 4.439 4.550 0.000 0.000 0.284 481 Y C 2.273 178.309 175.900 0.227 0.000 1.143 481 Y CA 1.722 59.917 58.100 0.158 0.000 1.135 481 Y CB -0.042 38.497 38.460 0.133 0.000 0.980 481 Y HN -0.100 nan 8.280 nan 0.000 0.499 482 R N -1.385 119.356 120.500 0.401 0.000 2.096 482 R HA -0.253 4.087 4.340 0.000 0.000 0.240 482 R C 2.163 178.736 176.300 0.454 0.000 1.139 482 R CA 1.978 58.363 56.100 0.476 0.000 0.952 482 R CB -0.895 29.760 30.300 0.591 0.000 0.854 482 R HN 0.437 nan 8.270 nan 0.000 0.436 483 Y N 1.052 121.517 120.300 0.274 0.000 2.220 483 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 483 Y C 2.274 178.212 175.900 0.064 0.000 1.129 483 Y CA 0.810 59.044 58.100 0.223 0.000 1.161 483 Y CB -0.619 37.972 38.460 0.217 0.000 0.997 483 Y HN 0.053 nan 8.280 nan 0.000 0.522 484 A N 0.028 122.858 122.820 0.016 0.000 1.948 484 A HA -0.200 4.120 4.320 0.000 0.000 0.220 484 A C 2.511 179.879 177.584 -0.359 0.000 1.177 484 A CA 1.959 53.878 52.037 -0.197 0.000 0.636 484 A CB -1.667 17.252 19.000 -0.135 0.000 0.815 484 A HN 0.577 nan 8.150 nan 0.000 0.449 485 G N -1.612 106.956 108.800 -0.387 0.000 2.422 485 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 485 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 485 G C 1.479 175.703 174.900 -1.126 0.000 1.140 485 G CA 0.835 45.547 45.100 -0.646 0.000 0.775 485 G HN 0.753 nan 8.290 nan 0.000 0.545 486 W N 1.592 122.239 121.300 -1.088 0.000 2.358 486 W HA -0.061 4.599 4.660 0.000 0.000 0.303 486 W C 1.866 177.951 176.519 -0.723 0.000 1.208 486 W CA 1.285 58.021 57.345 -1.016 0.000 1.274 486 W CB 0.027 28.944 29.460 -0.905 0.000 1.138 486 W HN 0.075 nan 8.180 nan 0.000 0.515 487 K N 0.898 120.858 120.400 -0.732 0.000 2.148 487 K HA -0.194 4.126 4.320 0.000 0.000 0.204 487 K C 1.927 178.114 176.600 -0.687 0.000 1.050 487 K CA 1.465 57.318 56.287 -0.723 0.000 0.942 487 K CB -0.512 31.692 32.500 -0.493 0.000 0.724 487 K HN 0.278 nan 8.250 nan 0.000 0.446 488 K N 0.880 120.882 120.400 -0.664 0.000 2.097 488 K HA -0.050 4.270 4.320 0.000 0.000 0.205 488 K C 2.032 178.181 176.600 -0.752 0.000 1.050 488 K CA 1.074 57.005 56.287 -0.593 0.000 0.938 488 K CB 0.005 32.196 32.500 -0.514 0.000 0.718 488 K HN 0.037 nan 8.250 nan 0.000 0.442 489 A N 0.672 122.934 122.820 -0.931 0.000 1.897 489 A HA -0.052 4.269 4.320 0.000 0.000 0.215 489 A C 2.199 179.217 177.584 -0.943 0.000 1.181 489 A CA 1.278 52.649 52.037 -1.111 0.000 0.620 489 A CB -0.543 17.980 19.000 -0.796 0.000 0.821 489 A HN 0.148 nan 8.150 nan 0.000 0.443 490 V N 0.634 119.945 119.914 -1.006 0.000 2.287 490 V HA -0.310 3.810 4.120 0.000 0.000 0.248 490 V C 2.407 178.110 176.094 -0.652 0.000 1.053 490 V CA 2.376 64.120 62.300 -0.927 0.000 1.027 490 V CB -0.753 30.357 31.823 -1.188 0.000 0.646 490 V HN 0.538 nan 8.190 nan 0.000 0.447 491 K N -0.148 119.895 120.400 -0.594 0.000 2.152 491 K HA -0.181 4.139 4.320 0.000 0.000 0.206 491 K C 2.230 178.645 176.600 -0.308 0.000 1.048 491 K CA 1.434 57.479 56.287 -0.405 0.000 0.933 491 K CB -0.235 32.058 32.500 -0.345 0.000 0.721 491 K HN 0.413 nan 8.250 nan 0.000 0.447 492 R N -0.254 120.013 120.500 -0.389 0.000 2.276 492 R HA 0.080 4.420 4.340 0.000 0.000 0.196 492 R C 1.815 178.125 176.300 0.017 0.000 0.961 492 R CA 0.535 56.503 56.100 -0.219 0.000 1.024 492 R CB 0.231 30.265 30.300 -0.444 0.000 0.940 492 R HN 0.116 nan 8.270 nan 0.000 0.480 493 A N 0.268 123.057 122.820 -0.052 0.000 2.147 493 A HA 0.184 4.504 4.320 0.000 0.000 0.211 493 A C 0.811 178.397 177.584 0.003 0.000 1.160 493 A CA -0.060 51.976 52.037 -0.001 0.000 0.781 493 A CB 0.087 19.026 19.000 -0.100 0.000 0.842 493 A HN 0.108 nan 8.150 nan 0.000 0.475 494 M N -0.490 119.078 119.600 -0.053 0.000 2.245 494 M HA 0.339 4.819 4.480 0.000 0.000 0.344 494 M C 0.950 177.319 176.300 0.115 0.000 1.170 494 M CA 0.822 56.115 55.300 -0.011 0.000 1.135 494 M CB 0.342 32.887 32.600 -0.091 0.000 1.574 494 M HN 0.734 nan 8.290 nan 0.000 0.452 495 A N 2.639 125.569 122.820 0.183 0.000 2.800 495 A HA -0.160 4.160 4.320 0.000 0.000 0.292 495 A C 0.632 178.334 177.584 0.196 0.000 1.474 495 A CA 1.018 53.175 52.037 0.200 0.000 0.744 495 A CB -2.223 16.839 19.000 0.104 0.000 1.044 495 A HN 1.134 nan 8.150 nan 0.000 0.489 496 W N 0.047 121.395 121.300 0.080 0.000 2.560 496 W HA 0.181 4.842 4.660 0.000 0.000 0.303 496 W C 0.671 177.230 176.519 0.066 0.000 1.151 496 W CA 1.177 58.549 57.345 0.044 0.000 1.426 496 W CB -0.184 29.284 29.460 0.013 0.000 1.135 496 W HN 0.581 nan 8.180 nan 0.000 0.522 497 E N 2.911 123.217 120.200 0.177 0.000 2.366 497 E HA -0.050 4.300 4.350 0.000 0.000 0.266 497 E C -0.203 176.432 176.600 0.057 0.000 1.015 497 E CA 0.341 56.809 56.400 0.114 0.000 0.906 497 E CB 0.464 30.371 29.700 0.345 0.000 0.979 497 E HN -0.033 nan 8.360 nan 0.000 0.443 498 E N 3.568 123.732 120.200 -0.060 0.000 2.415 498 E HA -0.021 4.329 4.350 0.000 0.000 0.263 498 E C -0.142 176.534 176.600 0.127 0.000 0.995 498 E CA 0.309 56.688 56.400 -0.036 0.000 0.915 498 E CB 0.190 29.838 29.700 -0.087 0.000 0.951 498 E HN 0.588 nan 8.360 nan 0.000 0.449 499 H N 1.708 120.681 119.070 -0.161 0.000 2.871 499 H HA -0.004 4.552 4.556 0.000 0.000 0.355 499 H C 0.225 175.570 175.328 0.028 0.000 1.092 499 H CA -0.577 55.431 56.048 -0.067 0.000 1.420 499 H CB 0.725 30.388 29.762 -0.165 0.000 1.400 499 H HN 0.353 nan 8.280 nan 0.000 0.604 500 D N 0.000 120.526 120.400 0.210 0.000 6.856 500 D HA 0.000 4.640 4.640 0.000 0.000 0.175 500 D CA 0.000 54.096 54.000 0.159 0.000 0.868 500 D CB 0.000 40.902 40.800 0.170 0.000 0.688 500 D HN 0.000 nan 8.370 nan 0.000 0.683