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 2r9e_1_A DATA FIRST_RESID 3 DATA SEQUENCE TEEISKGLED VNIKWTRLTT IDGNKGILRY GGYSVEDIIA SGAQDEEIQY DATA SEQUENCE LFLYGNLPTE QELRKYKETV QKGYKIPDFV INAIRQLPRE SDAVAMQMAA DATA SEQUENCE VAAMAASETK FKWNKDTDRD VAAEMIGRMS AITVNVYRHI MNMPAELPKP DATA SEQUENCE SDSYAESFLN AAFGRKATKE EIDAMNTALI LYTDHEVPAS TTAGLVAVST DATA SEQUENCE LSDMYSGITA ALAALKGPLH GGAAEAAIAQ FDEIKDPAMV EKWFNDNIIN DATA SEQUENCE GKKRLMGFGH RVYKTYDPRA KIFKGIAEKL SSKKPEVHKV YEIATKLEDF DATA SEQUENCE GIKAFGSKGI YPNTDYFSGI VYMSIGFPLR NNIYTALFAL SRVTGWQAHF DATA SEQUENCE IEYVEEQQRL IRPRAVYVGP AERKYVPIAE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.710 174.700 0.017 0.000 1.109 3 T CA 0.000 62.109 62.100 0.015 0.000 1.349 3 T CB 0.000 68.877 68.868 0.015 0.000 0.612 4 E N 0.664 120.873 120.200 0.015 0.000 2.340 4 E HA 0.301 4.651 4.350 0.001 0.000 0.198 4 E C 0.351 176.959 176.600 0.012 0.000 0.961 4 E CA -0.138 56.271 56.400 0.015 0.000 0.905 4 E CB 0.198 29.907 29.700 0.014 0.000 0.884 4 E HN 0.301 nan 8.360 nan 0.000 0.491 5 E N 0.975 121.182 120.200 0.011 0.000 2.343 5 E HA 0.340 4.691 4.350 0.001 0.000 0.269 5 E C -0.838 175.767 176.600 0.008 0.000 1.047 5 E CA -0.278 56.127 56.400 0.009 0.000 0.874 5 E CB 1.212 30.918 29.700 0.009 0.000 1.033 5 E HN 0.219 nan 8.360 nan 0.000 0.409 6 I N 1.967 122.541 120.570 0.006 0.000 2.315 6 I HA 0.113 4.283 4.170 0.001 0.000 0.291 6 I C -0.092 176.027 176.117 0.003 0.000 1.006 6 I CA -0.280 61.023 61.300 0.004 0.000 1.265 6 I CB 1.357 39.358 38.000 0.001 0.000 1.387 6 I HN 0.293 nan 8.210 nan 0.000 0.475 7 S N 6.384 122.086 115.700 0.003 0.000 3.900 7 S HA 0.101 4.571 4.470 0.001 0.000 0.248 7 S C 0.135 174.733 174.600 -0.003 0.000 1.310 7 S CA -0.519 57.682 58.200 0.001 0.000 0.915 7 S CB -0.808 62.393 63.200 0.001 0.000 1.588 7 S HN 0.423 nan 8.310 nan 0.000 0.472 8 K N 1.641 122.040 120.400 -0.002 0.000 2.437 8 K HA 0.139 4.459 4.320 0.001 0.000 0.277 8 K C 1.350 177.945 176.600 -0.008 0.000 1.073 8 K CA 0.506 56.790 56.287 -0.005 0.000 1.105 8 K CB -0.159 32.340 32.500 -0.002 0.000 0.881 8 K HN 0.667 nan 8.250 nan 0.000 0.475 9 G N 3.345 112.136 108.800 -0.014 0.000 2.233 9 G HA2 -0.321 3.639 3.960 0.001 0.000 0.270 9 G HA3 -0.321 3.639 3.960 0.001 0.000 0.270 9 G C 0.501 175.386 174.900 -0.024 0.000 1.011 9 G CA 0.338 45.425 45.100 -0.022 0.000 0.762 9 G HN 0.776 nan 8.290 nan 0.000 0.511 10 L N -1.757 119.455 121.223 -0.018 0.000 3.976 10 L HA -0.210 4.130 4.340 0.001 0.000 0.418 10 L C 0.989 177.852 176.870 -0.011 0.000 1.177 10 L CA 1.142 55.973 54.840 -0.015 0.000 0.968 10 L CB -1.446 40.599 42.059 -0.024 0.000 1.933 10 L HN 0.767 nan 8.230 nan 0.000 0.976 11 E N 1.386 121.582 120.200 -0.008 0.000 2.558 11 E HA -0.071 4.280 4.350 0.001 0.000 0.255 11 E C 0.848 177.451 176.600 0.005 0.000 0.968 11 E CA 0.514 56.913 56.400 -0.002 0.000 0.939 11 E CB 0.355 30.057 29.700 0.004 0.000 0.921 11 E HN 0.257 nan 8.360 nan 0.000 0.477 12 D N 1.437 121.841 120.400 0.007 0.000 3.059 12 D HA -0.178 4.463 4.640 0.001 0.000 0.213 12 D C -0.510 175.799 176.300 0.014 0.000 1.144 12 D CA 0.822 54.830 54.000 0.013 0.000 0.975 12 D CB -1.351 39.459 40.800 0.018 0.000 1.125 12 D HN 0.192 nan 8.370 nan 0.000 0.412 13 V N 1.045 120.964 119.914 0.009 0.000 2.555 13 V HA 0.111 4.232 4.120 0.001 0.000 0.286 13 V C 0.787 176.891 176.094 0.016 0.000 1.044 13 V CA -0.199 62.108 62.300 0.012 0.000 1.026 13 V CB 1.067 32.893 31.823 0.004 0.000 0.981 13 V HN 0.068 nan 8.190 nan 0.000 0.480 14 N N 3.899 122.616 118.700 0.028 0.000 2.419 14 N HA 0.363 5.104 4.740 0.001 0.000 0.264 14 N C 0.694 176.228 175.510 0.040 0.000 1.031 14 N CA -0.398 52.676 53.050 0.040 0.000 0.951 14 N CB 1.653 40.177 38.487 0.061 0.000 1.101 14 N HN 0.739 nan 8.380 nan 0.000 0.488 15 I N 1.898 122.486 120.570 0.029 0.000 3.645 15 I HA 0.077 4.248 4.170 0.001 0.000 0.300 15 I C -0.010 176.142 176.117 0.059 0.000 1.260 15 I CA 0.595 61.908 61.300 0.021 0.000 1.365 15 I CB 0.040 38.022 38.000 -0.031 0.000 1.077 15 I HN 0.584 nan 8.210 nan 0.000 0.439 16 K N -0.327 120.109 120.400 0.060 0.000 2.617 16 K HA 0.196 4.516 4.320 0.001 0.000 0.293 16 K C -1.515 175.120 176.600 0.059 0.000 1.034 16 K CA -0.951 55.348 56.287 0.020 0.000 0.884 16 K CB 0.548 33.068 32.500 0.032 0.000 1.541 16 K HN 0.094 nan 8.250 nan 0.000 0.409 17 W N 0.442 121.806 121.300 0.107 0.000 2.436 17 W HA 0.681 5.341 4.660 0.001 0.000 0.347 17 W C -0.972 175.612 176.519 0.108 0.000 1.136 17 W CA -0.765 56.629 57.345 0.081 0.000 1.286 17 W CB 1.290 30.776 29.460 0.044 0.000 1.253 17 W HN 0.579 nan 8.180 nan 0.000 0.617 18 T N 0.935 115.773 114.554 0.474 0.000 2.903 18 T HA 0.363 4.713 4.350 0.001 0.000 0.299 18 T C 0.438 175.350 174.700 0.353 0.000 1.093 18 T CA -0.647 61.683 62.100 0.382 0.000 1.002 18 T CB 1.725 70.767 68.868 0.290 0.000 1.127 18 T HN 0.529 nan 8.240 nan 0.000 0.488 19 R N 2.641 123.306 120.500 0.275 0.000 2.362 19 R HA 0.326 4.667 4.340 0.001 0.000 0.227 19 R C 1.545 177.856 176.300 0.019 0.000 0.905 19 R CA 0.121 56.298 56.100 0.128 0.000 1.067 19 R CB 0.178 30.542 30.300 0.107 0.000 1.078 19 R HN 0.510 nan 8.270 nan 0.000 0.516 20 L N -0.370 120.852 121.223 -0.002 0.000 2.221 20 L HA 0.125 4.466 4.340 0.001 0.000 0.202 20 L C 0.255 177.107 176.870 -0.031 0.000 1.074 20 L CA 0.893 55.642 54.840 -0.152 0.000 0.795 20 L CB 0.332 42.262 42.059 -0.215 0.000 0.960 20 L HN -0.042 nan 8.230 nan 0.000 0.458 21 T N -1.302 113.350 114.554 0.163 0.000 3.041 21 T HA 0.305 4.656 4.350 0.001 0.000 0.321 21 T C -0.757 174.058 174.700 0.192 0.000 1.184 21 T CA -0.400 61.871 62.100 0.284 0.000 1.050 21 T CB 2.717 71.863 68.868 0.462 0.000 1.159 21 T HN -0.143 nan 8.240 nan 0.000 0.469 22 T N 2.637 117.283 114.554 0.152 0.000 2.876 22 T HA 0.803 5.153 4.350 0.001 0.000 0.289 22 T C -1.197 173.538 174.700 0.059 0.000 1.014 22 T CA -0.623 61.529 62.100 0.086 0.000 0.986 22 T CB 0.425 69.331 68.868 0.062 0.000 1.021 22 T HN 0.499 nan 8.240 nan 0.000 0.458 23 I N 3.570 124.145 120.570 0.007 0.000 2.498 23 I HA 0.384 4.555 4.170 0.001 0.000 0.290 23 I C -0.793 175.326 176.117 0.004 0.000 1.032 23 I CA -0.927 60.360 61.300 -0.022 0.000 1.073 23 I CB 2.087 39.953 38.000 -0.224 0.000 1.251 23 I HN 0.496 nan 8.210 nan 0.000 0.426 24 D N 4.720 125.161 120.400 0.068 0.000 2.427 24 D HA 0.268 4.908 4.640 0.001 0.000 0.226 24 D C 0.967 177.343 176.300 0.126 0.000 1.076 24 D CA -0.245 53.799 54.000 0.072 0.000 0.849 24 D CB 1.924 42.766 40.800 0.070 0.000 1.052 24 D HN 0.743 nan 8.370 nan 0.000 0.515 25 G N 3.626 112.467 108.800 0.068 0.000 2.448 25 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 25 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 25 G C 1.271 176.270 174.900 0.165 0.000 1.135 25 G CA 0.138 45.304 45.100 0.110 0.000 0.784 25 G HN 0.448 nan 8.290 nan 0.000 0.543 26 N N 0.393 119.155 118.700 0.104 0.000 2.336 26 N HA 0.014 4.755 4.740 0.001 0.000 0.177 26 N C 1.793 177.337 175.510 0.057 0.000 1.018 26 N CA 0.515 53.613 53.050 0.081 0.000 0.878 26 N CB 0.017 38.542 38.487 0.063 0.000 0.997 26 N HN 0.178 nan 8.380 nan 0.000 0.433 27 K N 0.287 120.721 120.400 0.057 0.000 2.356 27 K HA 0.107 4.428 4.320 0.001 0.000 0.195 27 K C 0.359 176.973 176.600 0.023 0.000 1.037 27 K CA 0.179 56.483 56.287 0.028 0.000 1.014 27 K CB 0.597 33.110 32.500 0.020 0.000 0.815 27 K HN 0.240 nan 8.250 nan 0.000 0.507 28 G N 2.474 111.327 108.800 0.090 0.000 2.303 28 G HA2 -0.216 3.744 3.960 0.001 0.000 0.260 28 G HA3 -0.216 3.744 3.960 0.001 0.000 0.260 28 G C -0.210 174.715 174.900 0.043 0.000 1.106 28 G CA -0.159 44.973 45.100 0.053 0.000 0.900 28 G HN 0.210 nan 8.290 nan 0.000 0.495 29 I N -0.325 120.326 120.570 0.135 0.000 2.433 29 I HA 0.651 4.821 4.170 0.001 0.000 0.292 29 I C -0.150 176.054 176.117 0.145 0.000 1.001 29 I CA -1.267 60.084 61.300 0.084 0.000 1.119 29 I CB 1.893 39.921 38.000 0.046 0.000 1.289 29 I HN 0.110 nan 8.210 nan 0.000 0.438 30 L N 7.250 128.529 121.223 0.094 0.000 2.343 30 L HA 0.583 4.924 4.340 0.001 0.000 0.278 30 L C -0.791 176.069 176.870 -0.016 0.000 0.996 30 L CA -0.116 54.780 54.840 0.092 0.000 0.831 30 L CB 1.000 43.142 42.059 0.139 0.000 1.232 30 L HN 0.529 nan 8.230 nan 0.000 0.413 31 R N 4.576 125.093 120.500 0.028 0.000 2.637 31 R HA 0.461 4.801 4.340 0.001 0.000 0.291 31 R C -1.474 174.928 176.300 0.170 0.000 0.963 31 R CA -0.623 55.492 56.100 0.026 0.000 0.901 31 R CB 1.857 32.174 30.300 0.027 0.000 1.160 31 R HN 0.572 nan 8.270 nan 0.000 0.457 32 Y N 0.197 120.589 120.300 0.153 0.000 2.342 32 Y HA 0.232 4.782 4.550 0.000 0.000 0.338 32 Y C 1.260 177.181 175.900 0.034 0.000 0.965 32 Y CA -0.692 57.480 58.100 0.119 0.000 1.159 32 Y CB 2.022 40.641 38.460 0.265 0.000 1.157 32 Y HN 1.016 nan 8.280 nan 0.000 0.486 33 G N 2.421 111.241 108.800 0.032 0.000 2.341 33 G HA2 -0.146 3.814 3.960 0.001 0.000 0.292 33 G HA3 -0.146 3.814 3.960 0.001 0.000 0.292 33 G C 1.028 175.864 174.900 -0.107 0.000 1.021 33 G CA 0.643 45.724 45.100 -0.032 0.000 0.905 33 G HN 1.492 nan 8.290 nan 0.000 0.508 34 G N -2.313 106.416 108.800 -0.119 0.000 2.225 34 G HA2 -0.288 3.672 3.960 0.001 0.000 0.254 34 G HA3 -0.288 3.672 3.960 0.001 0.000 0.254 34 G C 0.361 175.063 174.900 -0.331 0.000 0.988 34 G CA 0.712 45.655 45.100 -0.262 0.000 0.625 34 G HN 1.317 nan 8.290 nan 0.000 0.527 35 Y N 2.131 122.448 120.300 0.029 0.000 2.327 35 Y HA 0.547 5.097 4.550 0.001 0.000 0.336 35 Y C 1.106 176.999 175.900 -0.012 0.000 1.035 35 Y CA -0.177 57.934 58.100 0.019 0.000 1.165 35 Y CB 1.411 39.895 38.460 0.041 0.000 1.181 35 Y HN 0.313 nan 8.280 nan 0.000 0.494 36 S N 2.222 117.978 115.700 0.093 0.000 2.562 36 S HA 0.063 4.533 4.470 0.001 0.000 0.281 36 S C 1.188 175.767 174.600 -0.035 0.000 1.333 36 S CA -0.398 57.804 58.200 0.003 0.000 1.052 36 S CB 0.798 63.991 63.200 -0.011 0.000 0.884 36 S HN 0.702 nan 8.310 nan 0.000 0.506 37 V N 1.576 121.403 119.914 -0.146 0.000 2.407 37 V HA -0.085 4.036 4.120 0.001 0.000 0.248 37 V C 2.260 178.278 176.094 -0.126 0.000 1.055 37 V CA 1.941 64.117 62.300 -0.206 0.000 1.049 37 V CB -1.541 30.087 31.823 -0.324 0.000 0.662 37 V HN 0.872 nan 8.190 nan 0.000 0.455 38 E N 0.741 120.877 120.200 -0.106 0.000 2.077 38 E HA -0.207 4.143 4.350 0.001 0.000 0.193 38 E C 1.989 178.552 176.600 -0.062 0.000 0.989 38 E CA 1.672 58.017 56.400 -0.092 0.000 0.800 38 E CB -0.366 29.282 29.700 -0.087 0.000 0.746 38 E HN 0.734 nan 8.360 nan 0.000 0.452 39 D N -0.131 120.250 120.400 -0.033 0.000 2.117 39 D HA -0.102 4.538 4.640 0.001 0.000 0.198 39 D C 1.783 178.078 176.300 -0.008 0.000 0.982 39 D CA 0.829 54.826 54.000 -0.005 0.000 0.828 39 D CB -0.067 40.756 40.800 0.039 0.000 0.967 39 D HN 0.128 nan 8.370 nan 0.000 0.464 40 I N -0.042 120.526 120.570 -0.004 0.000 2.118 40 I HA -0.292 3.878 4.170 0.001 0.000 0.241 40 I C 2.262 178.360 176.117 -0.032 0.000 1.070 40 I CA 0.852 62.142 61.300 -0.016 0.000 1.327 40 I CB -0.190 37.823 38.000 0.021 0.000 1.034 40 I HN 0.043 nan 8.210 nan 0.000 0.405 41 I N 0.599 121.138 120.570 -0.051 0.000 2.163 41 I HA -0.257 3.914 4.170 0.001 0.000 0.240 41 I C 2.703 178.786 176.117 -0.057 0.000 1.081 41 I CA 1.623 62.885 61.300 -0.065 0.000 1.353 41 I CB -0.661 37.275 38.000 -0.106 0.000 1.054 41 I HN 0.157 nan 8.210 nan 0.000 0.407 42 A N -0.142 122.644 122.820 -0.057 0.000 1.892 42 A HA -0.260 4.060 4.320 0.001 0.000 0.218 42 A C 2.409 179.970 177.584 -0.038 0.000 1.188 42 A CA 2.487 54.494 52.037 -0.049 0.000 0.631 42 A CB -1.093 17.880 19.000 -0.046 0.000 0.822 42 A HN 0.437 nan 8.150 nan 0.000 0.447 43 S N -1.345 114.334 115.700 -0.034 0.000 2.547 43 S HA 0.266 4.737 4.470 0.001 0.000 0.235 43 S C 1.412 175.992 174.600 -0.032 0.000 0.980 43 S CA 1.015 59.196 58.200 -0.032 0.000 0.941 43 S CB -0.415 62.763 63.200 -0.036 0.000 0.763 43 S HN 1.807 nan 8.310 nan 0.000 0.532 44 G N 1.405 110.187 108.800 -0.030 0.000 2.176 44 G HA2 -0.166 3.794 3.960 0.001 0.000 0.252 44 G HA3 -0.166 3.794 3.960 0.001 0.000 0.252 44 G C 0.139 175.029 174.900 -0.018 0.000 1.024 44 G CA -0.064 45.023 45.100 -0.022 0.000 0.755 44 G HN 0.883 nan 8.290 nan 0.000 0.507 45 A N -0.600 122.206 122.820 -0.023 0.000 2.531 45 A HA 0.511 4.832 4.320 0.001 0.000 0.236 45 A C 0.737 178.326 177.584 0.008 0.000 1.062 45 A CA 0.854 52.879 52.037 -0.020 0.000 0.760 45 A CB 0.302 19.285 19.000 -0.028 0.000 0.995 45 A HN 0.703 nan 8.150 nan 0.000 0.501 46 Q N -0.069 119.740 119.800 0.015 0.000 2.299 46 Q HA 0.097 4.437 4.340 0.001 0.000 0.246 46 Q C 0.491 176.523 176.000 0.054 0.000 0.935 46 Q CA -0.042 55.788 55.803 0.046 0.000 0.887 46 Q CB 1.007 29.777 28.738 0.053 0.000 1.223 46 Q HN 0.887 nan 8.270 nan 0.000 0.439 47 D N 1.963 122.411 120.400 0.079 0.000 2.182 47 D HA -0.201 4.439 4.640 0.001 0.000 0.201 47 D C 0.826 177.146 176.300 0.033 0.000 0.986 47 D CA 1.686 55.723 54.000 0.061 0.000 0.847 47 D CB 0.446 41.295 40.800 0.082 0.000 0.942 47 D HN 0.566 nan 8.370 nan 0.000 0.467 48 E N 0.335 120.577 120.200 0.070 0.000 2.153 48 E HA -0.152 4.199 4.350 0.001 0.000 0.194 48 E C 2.002 178.621 176.600 0.030 0.000 0.988 48 E CA 1.015 57.489 56.400 0.123 0.000 0.811 48 E CB -0.137 29.703 29.700 0.234 0.000 0.746 48 E HN 0.502 nan 8.360 nan 0.000 0.466 49 E N 0.011 120.216 120.200 0.008 0.000 2.150 49 E HA -0.144 4.207 4.350 0.001 0.000 0.193 49 E C 1.666 178.272 176.600 0.011 0.000 0.985 49 E CA 0.639 57.016 56.400 -0.039 0.000 0.814 49 E CB 0.042 29.706 29.700 -0.060 0.000 0.752 49 E HN 0.243 nan 8.360 nan 0.000 0.466 50 I N 1.141 121.739 120.570 0.047 0.000 2.584 50 I HA -0.148 4.022 4.170 0.001 0.000 0.255 50 I C 2.223 178.439 176.117 0.165 0.000 1.145 50 I CA 1.071 62.450 61.300 0.131 0.000 1.462 50 I CB -1.066 37.029 38.000 0.159 0.000 1.102 50 I HN 0.111 nan 8.210 nan 0.000 0.433 51 Q N -0.051 119.771 119.800 0.038 0.000 2.030 51 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 51 Q C 2.305 178.273 176.000 -0.054 0.000 0.986 51 Q CA 2.054 57.856 55.803 -0.001 0.000 0.843 51 Q CB -0.476 28.275 28.738 0.022 0.000 0.904 51 Q HN 0.455 nan 8.270 nan 0.000 0.420 52 Y N 1.277 121.325 120.300 -0.420 0.000 2.128 52 Y HA -0.305 4.245 4.550 0.001 0.000 0.284 52 Y C 2.138 178.022 175.900 -0.027 0.000 1.154 52 Y CA 1.536 59.404 58.100 -0.387 0.000 1.149 52 Y CB -0.423 37.715 38.460 -0.536 0.000 0.976 52 Y HN 0.151 nan 8.280 nan 0.000 0.505 53 L N -0.459 120.883 121.223 0.199 0.000 2.021 53 L HA -0.286 4.054 4.340 0.001 0.000 0.215 53 L C 2.085 178.924 176.870 -0.053 0.000 1.074 53 L CA 2.045 56.954 54.840 0.114 0.000 0.760 53 L CB -1.204 40.904 42.059 0.081 0.000 0.889 53 L HN 0.260 nan 8.230 nan 0.000 0.433 54 F N -0.956 118.947 119.950 -0.078 0.000 2.146 54 F HA -0.156 4.371 4.527 0.001 0.000 0.298 54 F C 2.209 177.901 175.800 -0.180 0.000 1.096 54 F CA 1.502 59.419 58.000 -0.137 0.000 1.275 54 F CB -0.290 38.601 39.000 -0.182 0.000 1.008 54 F HN 0.031 nan 8.300 nan 0.000 0.480 55 L N -2.277 118.897 121.223 -0.081 0.000 2.240 55 L HA -0.146 4.194 4.340 0.001 0.000 0.211 55 L C 1.354 177.846 176.870 -0.629 0.000 1.106 55 L CA 1.076 55.714 54.840 -0.337 0.000 0.793 55 L CB -0.355 41.467 42.059 -0.395 0.000 0.927 55 L HN 0.168 nan 8.230 nan 0.000 0.446 56 Y N -1.433 118.694 120.300 -0.289 0.000 2.467 56 Y HA 0.314 4.865 4.550 0.001 0.000 0.259 56 Y C 1.801 177.630 175.900 -0.120 0.000 1.084 56 Y CA 0.378 58.311 58.100 -0.279 0.000 1.275 56 Y CB 0.865 38.959 38.460 -0.610 0.000 1.208 56 Y HN 0.105 nan 8.280 nan 0.000 0.511 57 G N 0.174 108.982 108.800 0.014 0.000 2.194 57 G HA2 -0.236 3.724 3.960 0.001 0.000 0.236 57 G HA3 -0.236 3.724 3.960 0.001 0.000 0.236 57 G C -0.053 174.896 174.900 0.081 0.000 0.987 57 G CA 0.051 45.159 45.100 0.013 0.000 0.635 57 G HN 0.293 nan 8.290 nan 0.000 0.520 58 N N -0.787 118.010 118.700 0.161 0.000 2.525 58 N HA 0.539 5.279 4.740 0.001 0.000 0.270 58 N C -0.093 175.553 175.510 0.228 0.000 1.321 58 N CA -0.726 52.440 53.050 0.193 0.000 0.797 58 N CB 1.417 40.002 38.487 0.163 0.000 1.529 58 N HN 0.136 nan 8.380 nan 0.000 0.491 59 L N 1.966 123.258 121.223 0.115 0.000 2.483 59 L HA 0.217 4.557 4.340 0.001 0.000 0.276 59 L C -1.761 175.050 176.870 -0.098 0.000 1.213 59 L CA -0.974 53.859 54.840 -0.012 0.000 0.843 59 L CB -0.061 41.913 42.059 -0.140 0.000 1.107 59 L HN 0.295 nan 8.230 nan 0.000 0.487 60 P HA 0.168 nan 4.420 nan 0.000 0.288 60 P C -0.557 176.525 177.300 -0.363 0.000 1.267 60 P CA -0.581 62.094 63.100 -0.709 0.000 0.815 60 P CB 1.092 31.943 31.700 -1.415 0.000 0.989 61 T N -1.353 113.036 114.554 -0.274 0.000 2.748 61 T HA 0.042 4.393 4.350 0.001 0.000 0.304 61 T C 1.276 175.870 174.700 -0.177 0.000 1.041 61 T CA -0.149 61.851 62.100 -0.167 0.000 1.033 61 T CB 0.492 69.293 68.868 -0.111 0.000 0.995 61 T HN 0.432 nan 8.240 nan 0.000 0.536 62 E N 0.583 120.716 120.200 -0.112 0.000 2.160 62 E HA -0.219 4.132 4.350 0.001 0.000 0.195 62 E C 2.436 178.989 176.600 -0.077 0.000 0.991 62 E CA 1.474 57.822 56.400 -0.086 0.000 0.810 62 E CB -0.044 29.624 29.700 -0.054 0.000 0.742 62 E HN 0.743 nan 8.360 nan 0.000 0.466 63 Q N 0.482 120.238 119.800 -0.074 0.000 2.016 63 Q HA -0.213 4.127 4.340 0.001 0.000 0.200 63 Q C 1.850 177.810 176.000 -0.065 0.000 0.978 63 Q CA 1.541 57.311 55.803 -0.054 0.000 0.833 63 Q CB -0.622 28.093 28.738 -0.039 0.000 0.895 63 Q HN 0.400 nan 8.270 nan 0.000 0.427 64 E N 0.800 120.927 120.200 -0.122 0.000 2.118 64 E HA -0.166 4.184 4.350 0.001 0.000 0.195 64 E C 2.104 178.609 176.600 -0.158 0.000 0.992 64 E CA 1.046 57.352 56.400 -0.157 0.000 0.804 64 E CB -0.154 29.341 29.700 -0.342 0.000 0.741 64 E HN 0.156 nan 8.360 nan 0.000 0.458 65 L N 1.257 122.350 121.223 -0.217 0.000 2.056 65 L HA -0.121 4.219 4.340 0.001 0.000 0.207 65 L C 2.360 179.257 176.870 0.045 0.000 1.078 65 L CA 1.682 56.458 54.840 -0.107 0.000 0.749 65 L CB -0.381 41.593 42.059 -0.142 0.000 0.901 65 L HN -0.096 nan 8.230 nan 0.000 0.433 66 R N -0.353 120.154 120.500 0.011 0.000 2.091 66 R HA -0.232 4.108 4.340 0.001 0.000 0.238 66 R C 2.459 178.785 176.300 0.044 0.000 1.136 66 R CA 2.012 58.130 56.100 0.029 0.000 0.959 66 R CB -0.239 30.067 30.300 0.009 0.000 0.856 66 R HN 0.407 nan 8.270 nan 0.000 0.437 67 K N -0.642 119.788 120.400 0.050 0.000 2.001 67 K HA -0.238 4.083 4.320 0.001 0.000 0.208 67 K C 2.066 178.720 176.600 0.089 0.000 1.048 67 K CA 1.724 58.047 56.287 0.059 0.000 0.932 67 K CB -0.435 32.101 32.500 0.061 0.000 0.715 67 K HN 0.231 nan 8.250 nan 0.000 0.437 68 Y N 1.797 122.137 120.300 0.066 0.000 2.081 68 Y HA -0.307 4.243 4.550 0.001 0.000 0.280 68 Y C 1.872 177.823 175.900 0.086 0.000 1.163 68 Y CA 2.288 60.468 58.100 0.133 0.000 1.135 68 Y CB -0.010 38.612 38.460 0.270 0.000 0.970 68 Y HN 0.043 nan 8.280 nan 0.000 0.498 69 K N 0.076 120.488 120.400 0.020 0.000 2.152 69 K HA -0.208 4.112 4.320 0.001 0.000 0.206 69 K C 1.947 178.469 176.600 -0.130 0.000 1.048 69 K CA 1.872 58.127 56.287 -0.054 0.000 0.933 69 K CB -0.171 32.371 32.500 0.071 0.000 0.721 69 K HN 0.551 nan 8.250 nan 0.000 0.447 70 E N -0.094 120.054 120.200 -0.088 0.000 2.047 70 E HA -0.131 4.220 4.350 0.001 0.000 0.191 70 E C 2.030 178.545 176.600 -0.141 0.000 0.987 70 E CA 1.458 57.804 56.400 -0.091 0.000 0.799 70 E CB -0.124 29.553 29.700 -0.038 0.000 0.752 70 E HN 0.282 nan 8.360 nan 0.000 0.449 71 T N 1.397 115.859 114.554 -0.154 0.000 2.684 71 T HA -0.149 4.202 4.350 0.001 0.000 0.267 71 T C 2.190 176.750 174.700 -0.234 0.000 1.036 71 T CA 1.219 63.224 62.100 -0.158 0.000 1.148 71 T CB -0.354 68.441 68.868 -0.120 0.000 0.863 71 T HN -0.031 nan 8.240 nan 0.000 0.436 72 V N 1.676 121.365 119.914 -0.375 0.000 2.287 72 V HA -0.251 3.869 4.120 0.001 0.000 0.248 72 V C 2.603 178.452 176.094 -0.408 0.000 1.053 72 V CA 1.795 63.891 62.300 -0.340 0.000 1.027 72 V CB -0.723 30.891 31.823 -0.349 0.000 0.646 72 V HN 0.544 nan 8.190 nan 0.000 0.447 73 Q N -0.465 119.021 119.800 -0.523 0.000 2.291 73 Q HA -0.191 4.149 4.340 0.001 0.000 0.205 73 Q C 2.241 177.973 176.000 -0.447 0.000 0.970 73 Q CA 1.096 56.399 55.803 -0.833 0.000 0.876 73 Q CB -0.205 28.250 28.738 -0.471 0.000 0.935 73 Q HN 0.635 nan 8.270 nan 0.000 0.455 74 K N 0.025 120.287 120.400 -0.230 0.000 2.103 74 K HA -0.137 4.183 4.320 0.001 0.000 0.207 74 K C 2.062 178.631 176.600 -0.052 0.000 1.048 74 K CA 1.199 57.426 56.287 -0.099 0.000 0.930 74 K CB -0.333 32.132 32.500 -0.060 0.000 0.716 74 K HN 0.283 nan 8.250 nan 0.000 0.444 75 G N 0.243 109.001 108.800 -0.069 0.000 2.498 75 G HA2 -0.213 3.748 3.960 0.001 0.000 0.219 75 G HA3 -0.213 3.748 3.960 0.001 0.000 0.219 75 G C 1.102 176.115 174.900 0.188 0.000 1.119 75 G CA 0.387 45.520 45.100 0.055 0.000 0.766 75 G HN 0.390 nan 8.290 nan 0.000 0.552 76 Y N 0.386 120.708 120.300 0.037 0.000 2.421 76 Y HA 0.055 4.606 4.550 0.000 0.000 0.292 76 Y C 1.124 177.028 175.900 0.007 0.000 1.136 76 Y CA 0.175 58.290 58.100 0.025 0.000 1.255 76 Y CB 0.208 38.682 38.460 0.023 0.000 0.991 76 Y HN 0.070 nan 8.280 nan 0.000 0.552 77 K N 2.194 122.686 120.400 0.153 0.000 2.264 77 K HA 0.342 4.663 4.320 0.001 0.000 0.277 77 K C -0.730 175.885 176.600 0.025 0.000 1.067 77 K CA -0.295 56.033 56.287 0.069 0.000 0.900 77 K CB 0.700 33.228 32.500 0.047 0.000 1.124 77 K HN 0.158 nan 8.250 nan 0.000 0.469 78 I N 0.206 120.770 120.570 -0.011 0.000 2.646 78 I HA 0.539 4.710 4.170 0.001 0.000 0.299 78 I C -2.422 173.604 176.117 -0.151 0.000 1.036 78 I CA -2.954 58.298 61.300 -0.080 0.000 1.074 78 I CB 1.344 39.300 38.000 -0.074 0.000 1.258 78 I HN 0.319 nan 8.210 nan 0.000 0.430 79 P HA 0.169 nan 4.420 nan 0.000 0.272 79 P C -0.400 176.692 177.300 -0.347 0.000 1.230 79 P CA -0.051 62.848 63.100 -0.335 0.000 0.788 79 P CB 0.723 32.078 31.700 -0.574 0.000 0.949 80 D N -0.059 120.236 120.400 -0.176 0.000 2.219 80 D HA -0.101 4.539 4.640 0.001 0.000 0.205 80 D C 1.504 177.761 176.300 -0.072 0.000 0.970 80 D CA 1.088 55.033 54.000 -0.092 0.000 0.851 80 D CB -0.614 40.180 40.800 -0.011 0.000 0.943 80 D HN 0.496 nan 8.370 nan 0.000 0.488 81 F N -0.824 119.111 119.950 -0.026 0.000 2.407 81 F HA 0.011 4.539 4.527 0.001 0.000 0.299 81 F C 1.837 177.615 175.800 -0.037 0.000 1.097 81 F CA 0.295 58.275 58.000 -0.032 0.000 1.422 81 F CB -0.847 38.133 39.000 -0.033 0.000 1.067 81 F HN -0.181 nan 8.300 nan 0.000 0.539 82 V N 1.622 121.184 119.914 -0.586 0.000 2.323 82 V HA -0.254 3.867 4.120 0.001 0.000 0.244 82 V C 2.574 178.579 176.094 -0.149 0.000 1.041 82 V CA 1.982 64.091 62.300 -0.319 0.000 1.025 82 V CB -0.614 30.966 31.823 -0.405 0.000 0.656 82 V HN 0.411 nan 8.190 nan 0.000 0.451 83 I N 0.828 121.307 120.570 -0.151 0.000 2.194 83 I HA -0.301 3.869 4.170 0.001 0.000 0.246 83 I C 2.379 178.445 176.117 -0.084 0.000 1.093 83 I CA 2.210 63.454 61.300 -0.093 0.000 1.355 83 I CB -0.551 37.403 38.000 -0.076 0.000 1.046 83 I HN 0.385 nan 8.210 nan 0.000 0.413 84 N N 0.979 119.646 118.700 -0.056 0.000 2.309 84 N HA -0.100 4.641 4.740 0.001 0.000 0.182 84 N C 1.738 177.222 175.510 -0.043 0.000 1.018 84 N CA 1.179 54.203 53.050 -0.042 0.000 0.876 84 N CB -0.039 38.455 38.487 0.011 0.000 0.972 84 N HN 0.331 nan 8.380 nan 0.000 0.434 85 A N 0.108 122.921 122.820 -0.011 0.000 1.978 85 A HA -0.082 4.239 4.320 0.001 0.000 0.220 85 A C 2.094 179.647 177.584 -0.052 0.000 1.170 85 A CA 1.057 53.091 52.037 -0.004 0.000 0.636 85 A CB -0.558 18.462 19.000 0.034 0.000 0.810 85 A HN 0.396 nan 8.150 nan 0.000 0.448 86 I N -1.523 118.990 120.570 -0.095 0.000 2.296 86 I HA -0.126 4.045 4.170 0.001 0.000 0.242 86 I C 2.564 178.439 176.117 -0.404 0.000 1.087 86 I CA 0.966 62.176 61.300 -0.149 0.000 1.393 86 I CB -0.295 37.644 38.000 -0.102 0.000 1.093 86 I HN 0.153 nan 8.210 nan 0.000 0.421 87 R N 0.862 121.079 120.500 -0.472 0.000 2.235 87 R HA -0.137 4.203 4.340 0.001 0.000 0.213 87 R C 2.028 178.056 176.300 -0.453 0.000 1.059 87 R CA 0.876 56.487 56.100 -0.815 0.000 0.997 87 R CB -0.157 29.921 30.300 -0.369 0.000 0.884 87 R HN 0.504 nan 8.270 nan 0.000 0.462 88 Q N 0.080 119.751 119.800 -0.216 0.000 2.451 88 Q HA 0.064 4.405 4.340 0.001 0.000 0.206 88 Q C 0.197 176.185 176.000 -0.020 0.000 0.947 88 Q CA 0.561 56.319 55.803 -0.076 0.000 0.937 88 Q CB 0.104 28.817 28.738 -0.041 0.000 1.025 88 Q HN 0.186 nan 8.270 nan 0.000 0.511 89 L N 1.858 123.068 121.223 -0.022 0.000 2.418 89 L HA 0.404 4.745 4.340 0.001 0.000 0.265 89 L C -2.020 174.962 176.870 0.188 0.000 1.143 89 L CA -2.634 52.250 54.840 0.074 0.000 0.809 89 L CB 0.239 42.341 42.059 0.072 0.000 1.124 89 L HN -0.012 nan 8.230 nan 0.000 0.456 90 P HA 0.007 nan 4.420 nan 0.000 0.262 90 P C 0.180 177.519 177.300 0.065 0.000 1.182 90 P CA 0.100 63.248 63.100 0.079 0.000 0.761 90 P CB 0.442 32.161 31.700 0.032 0.000 0.795 91 R N 3.522 123.990 120.500 -0.053 0.000 2.170 91 R HA -0.191 4.149 4.340 0.001 0.000 0.242 91 R C 1.630 177.840 176.300 -0.149 0.000 1.145 91 R CA 1.428 57.364 56.100 -0.273 0.000 0.984 91 R CB -0.035 30.083 30.300 -0.304 0.000 0.869 91 R HN 0.556 nan 8.270 nan 0.000 0.455 92 E N -0.093 120.062 120.200 -0.074 0.000 2.511 92 E HA -0.001 4.349 4.350 0.001 0.000 0.196 92 E C -0.075 176.507 176.600 -0.030 0.000 1.066 92 E CA 0.174 56.544 56.400 -0.050 0.000 0.871 92 E CB 0.162 29.841 29.700 -0.034 0.000 0.863 92 E HN 0.062 nan 8.360 nan 0.000 0.520 93 S N 1.814 117.505 115.700 -0.014 0.000 2.593 93 S HA -0.009 4.461 4.470 0.001 0.000 0.269 93 S C 0.159 174.757 174.600 -0.004 0.000 1.334 93 S CA -0.512 57.690 58.200 0.003 0.000 1.015 93 S CB 0.835 64.054 63.200 0.032 0.000 0.912 93 S HN 0.257 nan 8.310 nan 0.000 0.541 94 D N 0.845 121.242 120.400 -0.005 0.000 2.458 94 D HA 0.076 4.716 4.640 0.001 0.000 0.243 94 D C 1.061 177.361 176.300 -0.001 0.000 1.146 94 D CA 0.020 54.013 54.000 -0.011 0.000 0.877 94 D CB 0.984 41.777 40.800 -0.013 0.000 1.176 94 D HN 0.531 nan 8.370 nan 0.000 0.461 95 A N 3.862 126.678 122.820 -0.007 0.000 1.940 95 A HA -0.146 4.174 4.320 0.001 0.000 0.219 95 A C 2.286 179.874 177.584 0.007 0.000 1.176 95 A CA 1.296 53.337 52.037 0.008 0.000 0.631 95 A CB -0.384 18.616 19.000 -0.000 0.000 0.814 95 A HN 0.552 nan 8.150 nan 0.000 0.446 96 V N -0.428 119.480 119.914 -0.009 0.000 2.453 96 V HA -0.165 3.956 4.120 0.001 0.000 0.247 96 V C 2.969 179.064 176.094 0.002 0.000 1.048 96 V CA 1.682 63.978 62.300 -0.008 0.000 1.049 96 V CB -1.106 30.699 31.823 -0.029 0.000 0.672 96 V HN 0.597 nan 8.190 nan 0.000 0.457 97 A N -0.500 122.319 122.820 -0.001 0.000 2.015 97 A HA -0.168 4.152 4.320 0.001 0.000 0.219 97 A C 2.216 179.808 177.584 0.014 0.000 1.163 97 A CA 1.801 53.839 52.037 0.002 0.000 0.646 97 A CB -0.443 18.556 19.000 -0.001 0.000 0.806 97 A HN 0.505 nan 8.150 nan 0.000 0.448 98 M N -1.096 118.518 119.600 0.024 0.000 2.132 98 M HA -0.206 4.274 4.480 0.001 0.000 0.263 98 M C 2.386 178.705 176.300 0.031 0.000 1.065 98 M CA 1.606 56.927 55.300 0.035 0.000 1.122 98 M CB -0.420 32.217 32.600 0.061 0.000 1.365 98 M HN 0.460 nan 8.290 nan 0.000 0.411 99 Q N -0.052 119.768 119.800 0.034 0.000 2.096 99 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 99 Q C 2.135 178.161 176.000 0.042 0.000 0.982 99 Q CA 1.683 57.512 55.803 0.043 0.000 0.850 99 Q CB -0.231 28.537 28.738 0.051 0.000 0.901 99 Q HN 0.526 nan 8.270 nan 0.000 0.422 100 M N -0.215 119.403 119.600 0.030 0.000 2.108 100 M HA -0.221 4.259 4.480 0.001 0.000 0.261 100 M C 2.156 178.467 176.300 0.018 0.000 1.066 100 M CA 1.594 56.905 55.300 0.019 0.000 1.107 100 M CB -0.155 32.445 32.600 -0.000 0.000 1.356 100 M HN 0.305 nan 8.290 nan 0.000 0.406 101 A N -0.014 122.816 122.820 0.016 0.000 1.908 101 A HA -0.133 4.188 4.320 0.001 0.000 0.218 101 A C 2.234 179.830 177.584 0.021 0.000 1.181 101 A CA 2.051 54.097 52.037 0.015 0.000 0.627 101 A CB -1.063 17.943 19.000 0.011 0.000 0.818 101 A HN 0.606 nan 8.150 nan 0.000 0.445 102 A N -0.687 122.145 122.820 0.020 0.000 1.898 102 A HA 0.042 4.363 4.320 0.001 0.000 0.216 102 A C 2.215 179.812 177.584 0.022 0.000 1.181 102 A CA 1.715 53.760 52.037 0.014 0.000 0.620 102 A CB -0.895 18.109 19.000 0.008 0.000 0.819 102 A HN 0.415 nan 8.150 nan 0.000 0.442 103 V N -0.012 119.928 119.914 0.044 0.000 2.427 103 V HA -0.222 3.898 4.120 0.001 0.000 0.248 103 V C 3.026 179.149 176.094 0.048 0.000 1.051 103 V CA 1.782 64.122 62.300 0.068 0.000 1.048 103 V CB -1.297 30.591 31.823 0.108 0.000 0.666 103 V HN 0.600 nan 8.190 nan 0.000 0.456 104 A N 0.293 123.133 122.820 0.034 0.000 1.908 104 A HA -0.154 4.166 4.320 0.001 0.000 0.218 104 A C 2.472 180.070 177.584 0.024 0.000 1.181 104 A CA 2.132 54.183 52.037 0.022 0.000 0.627 104 A CB -0.843 18.163 19.000 0.011 0.000 0.818 104 A HN 0.582 nan 8.150 nan 0.000 0.445 105 A N -0.462 122.386 122.820 0.046 0.000 1.917 105 A HA -0.218 4.102 4.320 0.001 0.000 0.219 105 A C 2.277 179.930 177.584 0.114 0.000 1.182 105 A CA 2.053 54.157 52.037 0.111 0.000 0.633 105 A CB -0.579 18.527 19.000 0.177 0.000 0.819 105 A HN 0.566 nan 8.150 nan 0.000 0.448 106 M N -0.856 118.739 119.600 -0.007 0.000 2.132 106 M HA -0.121 4.360 4.480 0.001 0.000 0.263 106 M C 2.579 178.712 176.300 -0.279 0.000 1.065 106 M CA 1.334 56.520 55.300 -0.189 0.000 1.122 106 M CB -0.474 31.919 32.600 -0.346 0.000 1.365 106 M HN 0.486 nan 8.290 nan 0.000 0.411 107 A N 0.618 123.360 122.820 -0.129 0.000 1.940 107 A HA -0.121 4.200 4.320 0.001 0.000 0.219 107 A C 2.370 179.929 177.584 -0.041 0.000 1.176 107 A CA 2.072 54.083 52.037 -0.044 0.000 0.631 107 A CB -0.926 18.094 19.000 0.034 0.000 0.814 107 A HN 0.513 nan 8.150 nan 0.000 0.446 108 A N -0.016 122.787 122.820 -0.028 0.000 1.902 108 A HA -0.074 4.247 4.320 0.001 0.000 0.217 108 A C 2.478 180.040 177.584 -0.036 0.000 1.181 108 A CA 2.405 54.427 52.037 -0.026 0.000 0.623 108 A CB -0.755 18.229 19.000 -0.028 0.000 0.818 108 A HN 1.055 nan 8.150 nan 0.000 0.443 109 S N -0.821 114.863 115.700 -0.026 0.000 2.503 109 S HA 0.061 4.531 4.470 0.001 0.000 0.217 109 S C 0.432 175.022 174.600 -0.016 0.000 0.999 109 S CA 0.062 58.255 58.200 -0.011 0.000 0.914 109 S CB -0.077 63.195 63.200 0.120 0.000 0.782 109 S HN 0.413 nan 8.310 nan 0.000 0.520 110 E N 3.386 123.538 120.200 -0.080 0.000 2.148 110 E HA 0.083 4.433 4.350 0.001 0.000 0.308 110 E C 1.003 177.635 176.600 0.053 0.000 1.278 110 E CA 0.324 56.693 56.400 -0.052 0.000 1.368 110 E CB -0.106 29.461 29.700 -0.221 0.000 1.229 110 E HN 0.752 nan 8.360 nan 0.000 0.494 111 T N -1.860 112.718 114.554 0.040 0.000 2.962 111 T HA -0.089 4.261 4.350 0.001 0.000 0.270 111 T C 1.348 176.089 174.700 0.068 0.000 1.088 111 T CA 0.776 62.904 62.100 0.048 0.000 1.127 111 T CB 0.095 68.975 68.868 0.021 0.000 0.883 111 T HN 0.158 nan 8.240 nan 0.000 0.493 112 K N -0.073 120.373 120.400 0.076 0.000 2.393 112 K HA 0.243 4.564 4.320 0.001 0.000 0.193 112 K C 0.245 176.880 176.600 0.058 0.000 1.026 112 K CA -0.499 55.821 56.287 0.055 0.000 1.064 112 K CB -0.013 32.509 32.500 0.036 0.000 0.833 112 K HN 0.429 nan 8.250 nan 0.000 0.521 113 F N 3.149 123.101 119.950 0.004 0.000 2.623 113 F HA -0.089 4.438 4.527 0.000 0.000 0.383 113 F C -0.120 175.626 175.800 -0.090 0.000 1.077 113 F CA 0.786 58.766 58.000 -0.034 0.000 1.268 113 F CB 0.357 39.355 39.000 -0.003 0.000 1.053 113 F HN -0.232 nan 8.300 nan 0.000 0.571 114 K N 5.468 125.155 120.400 -1.187 0.000 2.525 114 K HA 0.158 4.478 4.320 0.001 0.000 0.254 114 K C -1.706 174.268 176.600 -1.043 0.000 0.934 114 K CA -0.722 55.085 56.287 -0.799 0.000 0.802 114 K CB 1.316 33.630 32.500 -0.309 0.000 1.295 114 K HN 0.623 nan 8.250 nan 0.000 0.433 115 W N 2.633 123.648 121.300 -0.475 0.000 2.308 115 W HA 0.141 4.801 4.660 0.001 0.000 0.324 115 W C 0.633 177.052 176.519 -0.166 0.000 1.387 115 W CA 0.385 57.600 57.345 -0.217 0.000 1.250 115 W CB 0.415 29.885 29.460 0.016 0.000 1.257 115 W HN 0.377 nan 8.180 nan 0.000 0.554 116 N N 2.710 121.471 118.700 0.102 0.000 2.600 116 N HA -0.001 4.740 4.740 0.001 0.000 0.272 116 N C 0.587 176.140 175.510 0.072 0.000 1.095 116 N CA -0.723 52.355 53.050 0.046 0.000 0.993 116 N CB 1.180 39.642 38.487 -0.041 0.000 1.603 116 N HN 0.531 nan 8.380 nan 0.000 0.526 117 K N 1.335 121.780 120.400 0.074 0.000 2.218 117 K HA -0.163 4.158 4.320 0.001 0.000 0.205 117 K C 0.076 176.706 176.600 0.051 0.000 1.046 117 K CA 1.472 57.798 56.287 0.066 0.000 0.933 117 K CB 0.124 32.656 32.500 0.052 0.000 0.728 117 K HN 0.295 nan 8.250 nan 0.000 0.454 118 D N 0.907 121.331 120.400 0.040 0.000 2.149 118 D HA -0.089 4.551 4.640 0.001 0.000 0.201 118 D C 1.771 178.095 176.300 0.041 0.000 0.972 118 D CA 1.986 56.009 54.000 0.039 0.000 0.835 118 D CB 0.122 40.938 40.800 0.027 0.000 0.966 118 D HN 0.608 nan 8.370 nan 0.000 0.476 119 T N -3.668 110.900 114.554 0.024 0.000 2.975 119 T HA 0.071 4.421 4.350 0.001 0.000 0.257 119 T C 1.177 175.896 174.700 0.032 0.000 1.003 119 T CA -0.322 61.790 62.100 0.020 0.000 0.932 119 T CB 0.297 69.155 68.868 -0.017 0.000 1.087 119 T HN -0.242 nan 8.240 nan 0.000 0.512 120 D N 2.497 122.927 120.400 0.050 0.000 2.133 120 D HA -0.093 4.547 4.640 0.001 0.000 0.195 120 D C 2.222 178.568 176.300 0.077 0.000 0.997 120 D CA 1.241 55.305 54.000 0.106 0.000 0.840 120 D CB -0.105 40.817 40.800 0.204 0.000 0.947 120 D HN 0.458 nan 8.370 nan 0.000 0.452 121 R N 0.263 120.774 120.500 0.018 0.000 2.090 121 R HA -0.055 4.285 4.340 0.001 0.000 0.228 121 R C 1.753 178.089 176.300 0.059 0.000 1.110 121 R CA 0.961 57.031 56.100 -0.051 0.000 0.973 121 R CB 0.004 30.115 30.300 -0.316 0.000 0.869 121 R HN 0.133 nan 8.270 nan 0.000 0.440 122 D N 0.198 120.655 120.400 0.096 0.000 2.117 122 D HA -0.116 4.525 4.640 0.001 0.000 0.197 122 D C 1.965 178.314 176.300 0.083 0.000 0.987 122 D CA 1.025 55.086 54.000 0.102 0.000 0.829 122 D CB -0.203 40.652 40.800 0.091 0.000 0.961 122 D HN -0.023 nan 8.370 nan 0.000 0.460 123 V N 1.577 121.545 119.914 0.089 0.000 2.287 123 V HA -0.277 3.844 4.120 0.001 0.000 0.248 123 V C 2.561 178.699 176.094 0.074 0.000 1.053 123 V CA 2.016 64.382 62.300 0.110 0.000 1.027 123 V CB -0.894 31.029 31.823 0.166 0.000 0.646 123 V HN 0.198 nan 8.190 nan 0.000 0.447 124 A N -0.165 122.690 122.820 0.059 0.000 1.902 124 A HA -0.098 4.222 4.320 0.001 0.000 0.217 124 A C 2.438 180.063 177.584 0.068 0.000 1.181 124 A CA 2.127 54.192 52.037 0.047 0.000 0.623 124 A CB -0.846 18.183 19.000 0.049 0.000 0.818 124 A HN 0.585 nan 8.150 nan 0.000 0.443 125 A N -0.171 122.702 122.820 0.089 0.000 1.865 125 A HA -0.234 4.086 4.320 0.001 0.000 0.217 125 A C 2.028 179.603 177.584 -0.016 0.000 1.191 125 A CA 2.024 54.089 52.037 0.047 0.000 0.623 125 A CB -0.674 18.323 19.000 -0.005 0.000 0.826 125 A HN 0.676 nan 8.150 nan 0.000 0.444 126 E N -1.223 118.983 120.200 0.009 0.000 2.118 126 E HA -0.257 4.094 4.350 0.001 0.000 0.195 126 E C 1.893 178.544 176.600 0.085 0.000 0.992 126 E CA 1.709 58.124 56.400 0.025 0.000 0.804 126 E CB -0.200 29.532 29.700 0.053 0.000 0.741 126 E HN 0.512 nan 8.360 nan 0.000 0.458 127 M N 0.446 120.113 119.600 0.112 0.000 2.229 127 M HA -0.050 4.431 4.480 0.001 0.000 0.264 127 M C 1.699 178.085 176.300 0.143 0.000 1.063 127 M CA 1.367 56.758 55.300 0.152 0.000 1.114 127 M CB -0.107 32.563 32.600 0.118 0.000 1.387 127 M HN 0.221 nan 8.290 nan 0.000 0.420 128 I N -0.461 120.177 120.570 0.113 0.000 2.226 128 I HA -0.208 3.962 4.170 0.001 0.000 0.245 128 I C 2.371 178.666 176.117 0.297 0.000 1.100 128 I CA 1.349 62.730 61.300 0.135 0.000 1.374 128 I CB -1.219 36.803 38.000 0.037 0.000 1.057 128 I HN 0.484 nan 8.210 nan 0.000 0.413 129 G N 0.743 109.703 108.800 0.267 0.000 2.418 129 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 129 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 129 G C 1.798 176.926 174.900 0.381 0.000 1.158 129 G CA 0.460 45.797 45.100 0.394 0.000 0.771 129 G HN 0.302 nan 8.290 nan 0.000 0.545 130 R N -0.940 119.700 120.500 0.233 0.000 2.096 130 R HA 0.001 4.342 4.340 0.001 0.000 0.235 130 R C 2.473 178.867 176.300 0.157 0.000 1.127 130 R CA 1.449 57.654 56.100 0.176 0.000 0.968 130 R CB -0.354 30.029 30.300 0.138 0.000 0.861 130 R HN 0.364 nan 8.270 nan 0.000 0.440 131 M N 0.448 120.150 119.600 0.170 0.000 2.159 131 M HA -0.138 4.342 4.480 0.001 0.000 0.263 131 M C 2.295 178.654 176.300 0.097 0.000 1.063 131 M CA 1.557 56.934 55.300 0.129 0.000 1.110 131 M CB -0.233 32.440 32.600 0.122 0.000 1.374 131 M HN 0.018 nan 8.290 nan 0.000 0.411 132 S N -0.334 115.452 115.700 0.143 0.000 2.356 132 S HA -0.112 4.358 4.470 0.001 0.000 0.223 132 S C 2.059 176.715 174.600 0.094 0.000 1.032 132 S CA 1.551 59.774 58.200 0.040 0.000 1.005 132 S CB -0.568 62.568 63.200 -0.106 0.000 0.867 132 S HN 0.615 nan 8.310 nan 0.000 0.449 133 A N 1.233 124.102 122.820 0.081 0.000 1.902 133 A HA 0.002 4.322 4.320 0.001 0.000 0.217 133 A C 2.163 179.781 177.584 0.057 0.000 1.181 133 A CA 1.575 53.639 52.037 0.045 0.000 0.623 133 A CB -0.816 18.223 19.000 0.065 0.000 0.818 133 A HN 0.629 nan 8.150 nan 0.000 0.443 134 I N -0.520 120.090 120.570 0.067 0.000 2.179 134 I HA -0.229 3.941 4.170 0.001 0.000 0.242 134 I C 2.595 178.761 176.117 0.081 0.000 1.088 134 I CA 1.844 63.178 61.300 0.056 0.000 1.357 134 I CB -0.482 37.551 38.000 0.055 0.000 1.051 134 I HN 0.266 nan 8.210 nan 0.000 0.409 135 T N 0.190 114.808 114.554 0.107 0.000 2.821 135 T HA -0.113 4.237 4.350 0.001 0.000 0.267 135 T C 2.028 176.884 174.700 0.260 0.000 1.046 135 T CA 1.088 63.279 62.100 0.152 0.000 1.139 135 T CB -0.297 68.612 68.868 0.068 0.000 0.871 135 T HN 0.085 nan 8.240 nan 0.000 0.454 136 V N 2.717 122.800 119.914 0.281 0.000 2.282 136 V HA -0.236 3.884 4.120 0.001 0.000 0.249 136 V C 2.449 178.610 176.094 0.112 0.000 1.057 136 V CA 1.659 64.025 62.300 0.110 0.000 1.032 136 V CB -0.516 31.296 31.823 -0.019 0.000 0.645 136 V HN 0.523 nan 8.190 nan 0.000 0.447 137 N N -0.380 118.372 118.700 0.086 0.000 2.300 137 N HA -0.065 4.675 4.740 0.001 0.000 0.179 137 N C 1.768 177.334 175.510 0.095 0.000 1.016 137 N CA 1.080 54.169 53.050 0.064 0.000 0.876 137 N CB 0.067 38.568 38.487 0.023 0.000 0.979 137 N HN 0.352 nan 8.380 nan 0.000 0.432 138 V N 1.037 121.019 119.914 0.113 0.000 2.261 138 V HA -0.257 3.864 4.120 0.001 0.000 0.246 138 V C 2.112 178.289 176.094 0.138 0.000 1.047 138 V CA 1.529 63.905 62.300 0.127 0.000 1.015 138 V CB -0.724 31.162 31.823 0.105 0.000 0.642 138 V HN 0.269 nan 8.190 nan 0.000 0.446 139 Y N 1.263 121.594 120.300 0.051 0.000 2.128 139 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 139 Y C 2.706 178.626 175.900 0.034 0.000 1.154 139 Y CA 2.072 60.199 58.100 0.045 0.000 1.149 139 Y CB -0.338 38.152 38.460 0.050 0.000 0.976 139 Y HN 0.086 nan 8.280 nan 0.000 0.505 140 R N -1.265 119.209 120.500 -0.044 0.000 2.083 140 R HA -0.238 4.102 4.340 0.001 0.000 0.237 140 R C 2.262 178.513 176.300 -0.082 0.000 1.137 140 R CA 1.771 57.811 56.100 -0.100 0.000 0.951 140 R CB -0.683 29.626 30.300 0.014 0.000 0.851 140 R HN 0.487 nan 8.270 nan 0.000 0.434 141 H N 0.546 119.558 119.070 -0.096 0.000 2.353 141 H HA -0.043 4.514 4.556 0.000 0.000 0.300 141 H C 1.797 177.063 175.328 -0.103 0.000 1.090 141 H CA 1.842 57.844 56.048 -0.076 0.000 1.327 141 H CB -0.169 29.569 29.762 -0.041 0.000 1.383 141 H HN 0.117 nan 8.280 nan 0.000 0.508 142 I N -0.312 120.114 120.570 -0.241 0.000 2.226 142 I HA -0.235 3.935 4.170 0.001 0.000 0.245 142 I C 1.502 177.445 176.117 -0.289 0.000 1.100 142 I CA 1.049 62.177 61.300 -0.287 0.000 1.374 142 I CB -0.120 37.776 38.000 -0.173 0.000 1.057 142 I HN 0.309 nan 8.210 nan 0.000 0.413 143 M N -0.083 119.310 119.600 -0.345 0.000 2.561 143 M HA 0.065 4.545 4.480 0.001 0.000 0.238 143 M C 0.480 176.666 176.300 -0.190 0.000 1.131 143 M CA 0.237 55.360 55.300 -0.296 0.000 1.046 143 M CB -1.432 30.894 32.600 -0.457 0.000 1.532 143 M HN 0.231 nan 8.290 nan 0.000 0.497 144 N N 1.478 120.071 118.700 -0.178 0.000 2.756 144 N HA -0.168 4.572 4.740 0.001 0.000 0.248 144 N C -1.030 174.441 175.510 -0.064 0.000 1.062 144 N CA 0.586 53.572 53.050 -0.107 0.000 0.696 144 N CB -0.826 37.605 38.487 -0.093 0.000 0.946 144 N HN 0.409 nan 8.380 nan 0.000 0.548 145 M N -0.197 119.366 119.600 -0.062 0.000 2.705 145 M HA 0.564 5.044 4.480 0.001 0.000 0.311 145 M C -1.909 174.389 176.300 -0.004 0.000 1.214 145 M CA -1.885 53.396 55.300 -0.031 0.000 0.920 145 M CB 1.135 33.713 32.600 -0.036 0.000 1.687 145 M HN -0.104 nan 8.290 nan 0.000 0.481 146 P HA 0.185 nan 4.420 nan 0.000 0.272 146 P C -1.094 176.211 177.300 0.007 0.000 1.230 146 P CA -0.344 62.760 63.100 0.007 0.000 0.788 146 P CB 0.367 32.070 31.700 0.004 0.000 0.949 147 A N 1.517 124.341 122.820 0.006 0.000 2.483 147 A HA 0.343 4.663 4.320 0.001 0.000 0.238 147 A C 0.296 177.876 177.584 -0.007 0.000 1.070 147 A CA 0.499 52.536 52.037 -0.001 0.000 0.770 147 A CB -0.486 18.509 19.000 -0.010 0.000 1.008 147 A HN 0.652 nan 8.150 nan 0.000 0.497 148 E N 0.897 121.089 120.200 -0.014 0.000 2.392 148 E HA 0.630 4.981 4.350 0.001 0.000 0.279 148 E C -1.859 174.717 176.600 -0.040 0.000 0.964 148 E CA -0.655 55.729 56.400 -0.026 0.000 0.777 148 E CB 1.164 30.845 29.700 -0.032 0.000 1.249 148 E HN 0.574 nan 8.360 nan 0.000 0.449 149 L N 3.426 124.621 121.223 -0.046 0.000 2.346 149 L HA 0.628 4.968 4.340 0.001 0.000 0.274 149 L C -2.108 174.688 176.870 -0.123 0.000 1.007 149 L CA -2.264 52.539 54.840 -0.062 0.000 0.818 149 L CB 1.812 43.861 42.059 -0.017 0.000 1.284 149 L HN 0.551 nan 8.230 nan 0.000 0.424 150 P HA 0.174 nan 4.420 nan 0.000 0.272 150 P C -1.392 175.737 177.300 -0.284 0.000 1.230 150 P CA -0.299 62.547 63.100 -0.423 0.000 0.788 150 P CB 0.682 31.837 31.700 -0.907 0.000 0.949 151 K N 1.539 121.845 120.400 -0.157 0.000 2.328 151 K HA 0.494 4.814 4.320 0.001 0.000 0.246 151 K C -2.437 174.280 176.600 0.196 0.000 0.955 151 K CA -2.362 53.971 56.287 0.076 0.000 0.817 151 K CB 0.962 33.488 32.500 0.043 0.000 1.208 151 K HN 0.311 nan 8.250 nan 0.000 0.432 152 P HA -0.089 nan 4.420 nan 0.000 0.265 152 P C -0.636 176.757 177.300 0.154 0.000 1.187 152 P CA 0.243 63.494 63.100 0.252 0.000 0.766 152 P CB 0.752 32.541 31.700 0.148 0.000 0.820 153 S N 0.527 116.318 115.700 0.151 0.000 2.790 153 S HA 0.295 4.766 4.470 0.001 0.000 0.292 153 S C 0.531 175.197 174.600 0.110 0.000 1.197 153 S CA -0.644 57.618 58.200 0.104 0.000 0.851 153 S CB 0.676 63.928 63.200 0.086 0.000 1.217 153 S HN 0.259 nan 8.310 nan 0.000 0.526 154 D N 1.497 121.951 120.400 0.090 0.000 2.263 154 D HA 0.085 4.725 4.640 0.001 0.000 0.208 154 D C 0.843 177.213 176.300 0.117 0.000 0.971 154 D CA 1.688 55.742 54.000 0.089 0.000 0.867 154 D CB -0.069 40.772 40.800 0.068 0.000 0.929 154 D HN 0.667 nan 8.370 nan 0.000 0.492 155 S N -1.622 114.164 115.700 0.144 0.000 2.541 155 S HA 0.201 4.672 4.470 0.001 0.000 0.271 155 S C 0.408 175.164 174.600 0.260 0.000 1.133 155 S CA -0.926 57.390 58.200 0.193 0.000 0.876 155 S CB 1.485 64.784 63.200 0.165 0.000 1.105 155 S HN 0.024 nan 8.310 nan 0.000 0.470 156 Y N 3.002 123.414 120.300 0.186 0.000 2.114 156 Y HA -0.101 4.449 4.550 0.001 0.000 0.282 156 Y C 2.488 178.517 175.900 0.215 0.000 1.165 156 Y CA 2.748 60.986 58.100 0.232 0.000 1.148 156 Y CB -0.774 37.814 38.460 0.213 0.000 0.972 156 Y HN 0.936 nan 8.280 nan 0.000 0.504 157 A N -0.035 122.983 122.820 0.330 0.000 1.908 157 A HA -0.259 4.061 4.320 0.001 0.000 0.218 157 A C 2.243 179.945 177.584 0.196 0.000 1.181 157 A CA 1.945 54.139 52.037 0.262 0.000 0.627 157 A CB -0.916 18.242 19.000 0.262 0.000 0.818 157 A HN 0.673 nan 8.150 nan 0.000 0.445 158 E N -0.245 120.045 120.200 0.150 0.000 2.072 158 E HA -0.131 4.220 4.350 0.001 0.000 0.191 158 E C 2.131 178.754 176.600 0.039 0.000 0.985 158 E CA 1.202 57.661 56.400 0.098 0.000 0.801 158 E CB -0.100 29.653 29.700 0.089 0.000 0.750 158 E HN 0.532 nan 8.360 nan 0.000 0.452 159 S N 0.270 115.985 115.700 0.025 0.000 2.370 159 S HA -0.170 4.300 4.470 0.001 0.000 0.226 159 S C 1.472 175.967 174.600 -0.175 0.000 1.033 159 S CA 1.293 59.442 58.200 -0.085 0.000 1.011 159 S CB -0.437 62.705 63.200 -0.097 0.000 0.852 159 S HN 0.401 nan 8.310 nan 0.000 0.457 160 F N 2.258 122.035 119.950 -0.287 0.000 2.084 160 F HA -0.005 4.522 4.527 0.001 0.000 0.296 160 F C 1.826 177.529 175.800 -0.162 0.000 1.111 160 F CA 1.230 59.059 58.000 -0.285 0.000 1.224 160 F CB -0.573 38.252 39.000 -0.292 0.000 0.991 160 F HN 0.080 nan 8.300 nan 0.000 0.471 161 L N 0.255 121.320 121.223 -0.264 0.000 2.046 161 L HA -0.266 4.074 4.340 0.001 0.000 0.208 161 L C 2.269 179.001 176.870 -0.230 0.000 1.077 161 L CA 1.457 56.130 54.840 -0.279 0.000 0.747 161 L CB -1.007 41.103 42.059 0.085 0.000 0.896 161 L HN 0.187 nan 8.230 nan 0.000 0.432 162 N N 0.362 118.987 118.700 -0.126 0.000 2.104 162 N HA -0.167 4.573 4.740 0.001 0.000 0.190 162 N C 1.816 177.249 175.510 -0.129 0.000 1.024 162 N CA 1.681 54.686 53.050 -0.075 0.000 0.853 162 N CB -0.319 38.139 38.487 -0.049 0.000 1.008 162 N HN 0.336 nan 8.380 nan 0.000 0.424 163 A N 0.517 123.201 122.820 -0.226 0.000 1.898 163 A HA 0.205 4.526 4.320 0.001 0.000 0.214 163 A C 2.312 179.735 177.584 -0.268 0.000 1.183 163 A CA 1.546 53.452 52.037 -0.219 0.000 0.622 163 A CB -0.771 18.085 19.000 -0.241 0.000 0.824 163 A HN 0.290 nan 8.150 nan 0.000 0.444 164 A N -0.965 121.538 122.820 -0.529 0.000 1.877 164 A HA 0.012 4.332 4.320 0.001 0.000 0.216 164 A C 1.800 179.143 177.584 -0.401 0.000 1.186 164 A CA 1.641 53.313 52.037 -0.608 0.000 0.620 164 A CB -0.650 17.608 19.000 -1.237 0.000 0.822 164 A HN 0.465 nan 8.150 nan 0.000 0.443 165 F N -1.029 118.807 119.950 -0.190 0.000 2.698 165 F HA 0.341 4.868 4.527 0.000 0.000 0.295 165 F C 1.878 177.647 175.800 -0.051 0.000 1.124 165 F CA 0.232 58.169 58.000 -0.104 0.000 1.426 165 F CB -0.363 38.518 39.000 -0.199 0.000 1.120 165 F HN 0.366 nan 8.300 nan 0.000 0.583 166 G N 1.533 110.378 108.800 0.074 0.000 2.198 166 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 166 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 166 G C 0.182 175.106 174.900 0.040 0.000 1.042 166 G CA 0.347 45.471 45.100 0.040 0.000 0.791 166 G HN 0.606 nan 8.290 nan 0.000 0.502 167 R N -2.044 118.482 120.500 0.045 0.000 2.712 167 R HA 0.669 5.010 4.340 0.001 0.000 0.272 167 R C -0.700 175.611 176.300 0.018 0.000 1.032 167 R CA -1.072 55.041 56.100 0.022 0.000 0.874 167 R CB 0.691 30.995 30.300 0.007 0.000 1.256 167 R HN 0.096 nan 8.270 nan 0.000 0.468 168 K N 1.652 122.054 120.400 0.005 0.000 2.379 168 K HA 0.358 4.679 4.320 0.001 0.000 0.284 168 K C -0.568 176.035 176.600 0.006 0.000 1.044 168 K CA 0.301 56.592 56.287 0.006 0.000 0.974 168 K CB 0.967 33.469 32.500 0.003 0.000 0.962 168 K HN 0.685 nan 8.250 nan 0.000 0.474 169 A N 3.780 126.613 122.820 0.023 0.000 2.371 169 A HA 0.313 4.634 4.320 0.001 0.000 0.257 169 A C 0.111 177.704 177.584 0.016 0.000 1.089 169 A CA -0.091 51.962 52.037 0.028 0.000 0.794 169 A CB -0.153 18.890 19.000 0.071 0.000 1.029 169 A HN 0.924 nan 8.150 nan 0.000 0.488 170 T N -0.454 114.101 114.554 0.002 0.000 2.813 170 T HA 0.192 4.542 4.350 0.001 0.000 0.297 170 T C 1.047 175.760 174.700 0.021 0.000 1.036 170 T CA 0.150 62.251 62.100 0.003 0.000 1.044 170 T CB 0.719 69.580 68.868 -0.012 0.000 0.993 170 T HN 0.718 nan 8.240 nan 0.000 0.535 171 K N 0.340 120.750 120.400 0.017 0.000 2.097 171 K HA -0.193 4.128 4.320 0.001 0.000 0.206 171 K C 2.208 178.824 176.600 0.027 0.000 1.049 171 K CA 1.705 58.007 56.287 0.025 0.000 0.933 171 K CB -0.176 32.334 32.500 0.016 0.000 0.717 171 K HN 0.863 nan 8.250 nan 0.000 0.442 172 E N 0.658 120.868 120.200 0.016 0.000 2.058 172 E HA -0.239 4.112 4.350 0.001 0.000 0.194 172 E C 1.664 178.286 176.600 0.037 0.000 0.997 172 E CA 1.597 58.005 56.400 0.014 0.000 0.801 172 E CB 0.076 29.774 29.700 -0.002 0.000 0.746 172 E HN 0.384 nan 8.360 nan 0.000 0.450 173 E N 0.281 120.508 120.200 0.044 0.000 2.051 173 E HA -0.188 4.163 4.350 0.001 0.000 0.192 173 E C 2.232 178.908 176.600 0.126 0.000 0.991 173 E CA 1.377 57.826 56.400 0.082 0.000 0.799 173 E CB -0.113 29.624 29.700 0.061 0.000 0.748 173 E HN 0.356 nan 8.360 nan 0.000 0.449 174 I N 1.187 121.821 120.570 0.107 0.000 2.163 174 I HA -0.289 3.881 4.170 0.001 0.000 0.243 174 I C 2.316 178.505 176.117 0.121 0.000 1.085 174 I CA 1.519 62.895 61.300 0.125 0.000 1.347 174 I CB -0.241 37.817 38.000 0.098 0.000 1.044 174 I HN 0.121 nan 8.210 nan 0.000 0.408 175 D N 0.803 121.253 120.400 0.083 0.000 2.144 175 D HA -0.152 4.489 4.640 0.001 0.000 0.200 175 D C 2.155 178.493 176.300 0.064 0.000 0.978 175 D CA 1.378 55.415 54.000 0.062 0.000 0.833 175 D CB 0.084 40.903 40.800 0.032 0.000 0.961 175 D HN 0.293 nan 8.370 nan 0.000 0.470 176 A N 0.048 122.914 122.820 0.078 0.000 1.877 176 A HA -0.160 4.161 4.320 0.001 0.000 0.216 176 A C 2.197 179.870 177.584 0.148 0.000 1.186 176 A CA 1.996 54.086 52.037 0.089 0.000 0.620 176 A CB -0.817 18.245 19.000 0.104 0.000 0.822 176 A HN 0.370 nan 8.150 nan 0.000 0.443 177 M N 0.288 120.019 119.600 0.218 0.000 2.117 177 M HA -0.133 4.347 4.480 0.001 0.000 0.262 177 M C 1.738 178.175 176.300 0.228 0.000 1.065 177 M CA 2.171 57.648 55.300 0.295 0.000 1.114 177 M CB -0.866 31.952 32.600 0.363 0.000 1.361 177 M HN 0.540 nan 8.290 nan 0.000 0.408 178 N N -1.224 117.583 118.700 0.177 0.000 2.104 178 N HA -0.162 4.579 4.740 0.001 0.000 0.190 178 N C 1.323 176.885 175.510 0.086 0.000 1.024 178 N CA 2.306 55.442 53.050 0.143 0.000 0.853 178 N CB -0.271 38.286 38.487 0.117 0.000 1.008 178 N HN 0.458 nan 8.380 nan 0.000 0.424 179 T N -0.386 114.191 114.554 0.038 0.000 2.777 179 T HA -0.035 4.315 4.350 0.001 0.000 0.266 179 T C 1.864 176.499 174.700 -0.108 0.000 1.040 179 T CA 1.242 63.305 62.100 -0.062 0.000 1.141 179 T CB -0.625 68.165 68.868 -0.130 0.000 0.868 179 T HN 0.432 nan 8.240 nan 0.000 0.444 180 A N 1.232 124.056 122.820 0.006 0.000 1.940 180 A HA -0.015 4.306 4.320 0.001 0.000 0.219 180 A C 2.295 180.002 177.584 0.206 0.000 1.176 180 A CA 1.221 53.343 52.037 0.142 0.000 0.631 180 A CB -0.874 18.361 19.000 0.391 0.000 0.814 180 A HN 0.474 nan 8.150 nan 0.000 0.446 181 L N -0.728 120.605 121.223 0.183 0.000 2.017 181 L HA -0.188 4.153 4.340 0.001 0.000 0.208 181 L C 2.495 179.421 176.870 0.093 0.000 1.073 181 L CA 1.399 56.329 54.840 0.150 0.000 0.745 181 L CB -0.492 41.658 42.059 0.152 0.000 0.894 181 L HN 0.382 nan 8.230 nan 0.000 0.432 182 I N -0.475 120.136 120.570 0.069 0.000 2.179 182 I HA -0.306 3.864 4.170 0.001 0.000 0.242 182 I C 2.395 178.598 176.117 0.143 0.000 1.088 182 I CA 1.291 62.653 61.300 0.104 0.000 1.357 182 I CB -0.228 37.822 38.000 0.083 0.000 1.051 182 I HN 0.210 nan 8.210 nan 0.000 0.409 183 L N -0.765 120.433 121.223 -0.041 0.000 2.131 183 L HA -0.217 4.123 4.340 0.001 0.000 0.210 183 L C 1.933 178.798 176.870 -0.008 0.000 1.092 183 L CA 1.302 56.043 54.840 -0.165 0.000 0.759 183 L CB -0.424 41.240 42.059 -0.659 0.000 0.903 183 L HN 0.276 nan 8.230 nan 0.000 0.435 184 Y N -0.576 119.744 120.300 0.033 0.000 2.457 184 Y HA 0.019 4.569 4.550 0.000 0.000 0.263 184 Y C 2.455 178.328 175.900 -0.046 0.000 1.164 184 Y CA -0.130 57.930 58.100 -0.066 0.000 1.274 184 Y CB -0.643 37.696 38.460 -0.202 0.000 1.097 184 Y HN 0.059 nan 8.280 nan 0.000 0.523 185 T N -0.313 114.288 114.554 0.077 0.000 2.665 185 T HA -0.187 4.163 4.350 0.001 0.000 0.268 185 T C 0.347 174.811 174.700 -0.392 0.000 1.035 185 T CA 2.100 64.035 62.100 -0.274 0.000 1.151 185 T CB -0.172 68.363 68.868 -0.556 0.000 0.862 185 T HN 0.247 nan 8.240 nan 0.000 0.438 186 D N -2.087 118.217 120.400 -0.160 0.000 2.648 186 D HA 0.267 4.907 4.640 0.001 0.000 0.244 186 D C -1.155 175.436 176.300 0.484 0.000 1.244 186 D CA -0.641 53.377 54.000 0.030 0.000 0.772 186 D CB 1.035 41.720 40.800 -0.191 0.000 1.379 186 D HN 0.117 nan 8.370 nan 0.000 0.428 187 H N 2.631 121.896 119.070 0.325 0.000 3.237 187 H HA 0.173 4.729 4.556 0.001 0.000 0.224 187 H C 0.261 175.743 175.328 0.255 0.000 1.370 187 H CA 0.198 56.457 56.048 0.351 0.000 1.112 187 H CB 0.331 30.328 29.762 0.390 0.000 2.482 187 H HN 0.704 nan 8.280 nan 0.000 0.561 188 E N -0.347 119.980 120.200 0.212 0.000 2.952 188 E HA -0.259 4.091 4.350 0.001 0.000 0.355 188 E C -0.598 175.900 176.600 -0.171 0.000 1.430 188 E CA 1.841 58.287 56.400 0.077 0.000 1.310 188 E CB -1.093 28.614 29.700 0.013 0.000 1.735 188 E HN 0.191 nan 8.360 nan 0.000 0.535 189 V N -0.220 119.640 119.914 -0.090 0.000 2.326 189 V HA 0.520 4.641 4.120 0.001 0.000 0.254 189 V C -1.906 174.172 176.094 -0.026 0.000 1.022 189 V CA -0.705 61.533 62.300 -0.103 0.000 1.074 189 V CB 0.408 32.168 31.823 -0.106 0.000 1.305 189 V HN 0.298 nan 8.190 nan 0.000 0.506 190 P HA 0.249 nan 4.420 nan 0.000 0.274 190 P C 1.239 178.491 177.300 -0.080 0.000 1.264 190 P CA 0.588 63.682 63.100 -0.011 0.000 0.795 190 P CB 1.196 32.977 31.700 0.136 0.000 1.064 191 A N 0.652 123.304 122.820 -0.280 0.000 1.902 191 A HA -0.184 4.137 4.320 0.001 0.000 0.217 191 A C 2.353 179.940 177.584 0.005 0.000 1.181 191 A CA 2.488 54.432 52.037 -0.154 0.000 0.623 191 A CB -1.802 17.082 19.000 -0.194 0.000 0.818 191 A HN 0.688 nan 8.150 nan 0.000 0.443 192 S N -0.601 115.230 115.700 0.219 0.000 2.348 192 S HA -0.173 4.298 4.470 0.001 0.000 0.221 192 S C 1.882 176.466 174.600 -0.026 0.000 1.033 192 S CA 1.951 60.246 58.200 0.159 0.000 1.010 192 S CB -1.388 62.062 63.200 0.416 0.000 0.891 192 S HN 0.499 nan 8.310 nan 0.000 0.442 193 T N 2.162 116.830 114.554 0.191 0.000 2.788 193 T HA -0.077 4.273 4.350 0.001 0.000 0.268 193 T C 2.004 176.740 174.700 0.059 0.000 1.044 193 T CA 1.875 64.067 62.100 0.153 0.000 1.139 193 T CB -1.017 67.946 68.868 0.158 0.000 0.867 193 T HN 0.574 nan 8.240 nan 0.000 0.454 194 T N 1.989 116.534 114.554 -0.015 0.000 2.746 194 T HA -0.030 4.320 4.350 0.001 0.000 0.267 194 T C 2.428 177.059 174.700 -0.114 0.000 1.039 194 T CA 1.179 63.233 62.100 -0.077 0.000 1.142 194 T CB -0.552 68.268 68.868 -0.081 0.000 0.866 194 T HN 0.449 nan 8.240 nan 0.000 0.444 195 A N 1.442 124.193 122.820 -0.116 0.000 1.877 195 A HA 0.116 4.436 4.320 0.001 0.000 0.216 195 A C 2.655 180.108 177.584 -0.219 0.000 1.186 195 A CA 1.872 53.818 52.037 -0.153 0.000 0.620 195 A CB -1.415 17.497 19.000 -0.147 0.000 0.822 195 A HN 0.508 nan 8.150 nan 0.000 0.443 196 G N -0.231 108.428 108.800 -0.234 0.000 2.440 196 G HA2 -0.191 3.769 3.960 0.001 0.000 0.218 196 G HA3 -0.191 3.769 3.960 0.001 0.000 0.218 196 G C 1.565 176.082 174.900 -0.639 0.000 1.154 196 G CA 1.078 45.926 45.100 -0.421 0.000 0.767 196 G HN 0.429 nan 8.290 nan 0.000 0.552 197 L N 0.163 121.219 121.223 -0.278 0.000 2.083 197 L HA -0.085 4.256 4.340 0.001 0.000 0.209 197 L C 3.020 179.630 176.870 -0.434 0.000 1.083 197 L CA 0.392 55.009 54.840 -0.371 0.000 0.752 197 L CB -0.361 41.501 42.059 -0.328 0.000 0.899 197 L HN 0.102 nan 8.230 nan 0.000 0.433 198 V N 0.029 119.753 119.914 -0.316 0.000 2.287 198 V HA -0.335 3.786 4.120 0.001 0.000 0.248 198 V C 2.753 178.715 176.094 -0.219 0.000 1.053 198 V CA 1.907 64.062 62.300 -0.241 0.000 1.027 198 V CB -0.975 30.745 31.823 -0.173 0.000 0.646 198 V HN 0.505 nan 8.190 nan 0.000 0.447 199 A N 0.606 123.274 122.820 -0.253 0.000 1.883 199 A HA -0.173 4.147 4.320 0.001 0.000 0.217 199 A C 2.358 179.825 177.584 -0.194 0.000 1.186 199 A CA 2.425 54.334 52.037 -0.214 0.000 0.624 199 A CB -0.826 18.024 19.000 -0.251 0.000 0.822 199 A HN 0.692 nan 8.150 nan 0.000 0.444 200 V N -1.192 118.537 119.914 -0.309 0.000 2.809 200 V HA -0.114 4.007 4.120 0.001 0.000 0.256 200 V C 2.306 178.307 176.094 -0.155 0.000 1.080 200 V CA 2.084 64.259 62.300 -0.209 0.000 1.102 200 V CB -1.248 30.392 31.823 -0.306 0.000 0.705 200 V HN 0.710 nan 8.190 nan 0.000 0.475 201 S N 1.958 117.566 115.700 -0.153 0.000 2.474 201 S HA -0.182 4.289 4.470 0.001 0.000 0.235 201 S C 1.883 176.475 174.600 -0.014 0.000 0.997 201 S CA 1.554 59.746 58.200 -0.013 0.000 0.949 201 S CB -1.184 61.995 63.200 -0.034 0.000 0.766 201 S HN 0.907 nan 8.310 nan 0.000 0.517 202 T N -0.470 114.067 114.554 -0.030 0.000 3.148 202 T HA 0.326 4.676 4.350 0.001 0.000 0.253 202 T C 0.905 175.628 174.700 0.038 0.000 1.134 202 T CA 0.338 62.438 62.100 -0.000 0.000 1.051 202 T CB -0.869 67.996 68.868 -0.006 0.000 0.959 202 T HN 0.551 nan 8.240 nan 0.000 0.525 203 L N 0.275 121.526 121.223 0.048 0.000 4.140 203 L HA -0.172 4.168 4.340 0.001 0.000 0.406 203 L C 0.722 177.791 176.870 0.331 0.000 1.175 203 L CA -0.062 54.871 54.840 0.155 0.000 0.939 203 L CB -2.825 39.312 42.059 0.129 0.000 2.105 203 L HN 0.403 nan 8.230 nan 0.000 0.803 204 S N 0.834 116.670 115.700 0.228 0.000 2.576 204 S HA 0.150 4.621 4.470 0.001 0.000 0.272 204 S C 0.560 175.373 174.600 0.355 0.000 1.352 204 S CA -0.002 58.321 58.200 0.206 0.000 1.021 204 S CB 0.573 63.810 63.200 0.063 0.000 0.887 204 S HN 0.464 nan 8.310 nan 0.000 0.542 205 D N 2.261 122.738 120.400 0.128 0.000 2.363 205 D HA -0.053 4.587 4.640 0.001 0.000 0.240 205 D C 1.247 177.280 176.300 -0.446 0.000 1.236 205 D CA -0.404 53.439 54.000 -0.262 0.000 0.927 205 D CB 0.408 41.031 40.800 -0.295 0.000 1.150 205 D HN 0.582 nan 8.370 nan 0.000 0.458 206 M N 0.849 119.718 119.600 -1.219 0.000 2.159 206 M HA -0.197 4.284 4.480 0.001 0.000 0.263 206 M C 1.498 177.489 176.300 -0.515 0.000 1.063 206 M CA 1.446 56.292 55.300 -0.756 0.000 1.110 206 M CB -0.395 31.522 32.600 -1.138 0.000 1.374 206 M HN 0.504 nan 8.290 nan 0.000 0.411 207 Y N -0.715 119.360 120.300 -0.374 0.000 2.242 207 Y HA -0.091 4.459 4.550 0.001 0.000 0.291 207 Y C 2.603 178.430 175.900 -0.120 0.000 1.137 207 Y CA 1.468 59.464 58.100 -0.173 0.000 1.181 207 Y CB -1.140 37.220 38.460 -0.166 0.000 0.989 207 Y HN 0.257 nan 8.280 nan 0.000 0.527 208 S N -0.018 115.670 115.700 -0.020 0.000 2.368 208 S HA -0.159 4.311 4.470 0.001 0.000 0.225 208 S C 2.460 176.981 174.600 -0.132 0.000 1.030 208 S CA 1.138 59.305 58.200 -0.055 0.000 0.999 208 S CB -1.057 62.113 63.200 -0.051 0.000 0.844 208 S HN 0.661 nan 8.310 nan 0.000 0.459 209 G N 1.942 110.613 108.800 -0.215 0.000 2.476 209 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 209 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 209 G C 1.324 176.103 174.900 -0.201 0.000 1.164 209 G CA 0.933 45.756 45.100 -0.463 0.000 0.768 209 G HN 0.508 nan 8.290 nan 0.000 0.560 210 I N 0.785 121.390 120.570 0.059 0.000 2.286 210 I HA -0.156 4.015 4.170 0.001 0.000 0.248 210 I C 2.963 179.009 176.117 -0.118 0.000 1.115 210 I CA 1.418 62.756 61.300 0.062 0.000 1.392 210 I CB -0.467 37.662 38.000 0.215 0.000 1.065 210 I HN 0.094 nan 8.210 nan 0.000 0.418 211 T N 0.777 115.289 114.554 -0.069 0.000 2.708 211 T HA -0.160 4.191 4.350 0.001 0.000 0.266 211 T C 2.095 176.708 174.700 -0.145 0.000 1.037 211 T CA 1.491 63.546 62.100 -0.075 0.000 1.146 211 T CB -0.328 68.518 68.868 -0.037 0.000 0.865 211 T HN 0.482 nan 8.240 nan 0.000 0.435 212 A N 1.391 124.103 122.820 -0.181 0.000 1.933 212 A HA 0.168 4.489 4.320 0.001 0.000 0.218 212 A C 2.632 180.049 177.584 -0.278 0.000 1.175 212 A CA 1.798 53.714 52.037 -0.201 0.000 0.628 212 A CB -1.053 17.822 19.000 -0.209 0.000 0.814 212 A HN 0.507 nan 8.150 nan 0.000 0.444 213 A N -0.202 122.345 122.820 -0.454 0.000 1.877 213 A HA -0.038 4.283 4.320 0.001 0.000 0.216 213 A C 2.161 179.365 177.584 -0.634 0.000 1.186 213 A CA 1.477 53.041 52.037 -0.787 0.000 0.620 213 A CB -0.631 17.248 19.000 -1.867 0.000 0.822 213 A HN 0.463 nan 8.150 nan 0.000 0.443 214 L N -0.634 120.300 121.223 -0.482 0.000 2.042 214 L HA -0.240 4.101 4.340 0.001 0.000 0.210 214 L C 3.121 179.925 176.870 -0.110 0.000 1.076 214 L CA 1.117 55.869 54.840 -0.147 0.000 0.749 214 L CB -0.597 41.442 42.059 -0.033 0.000 0.893 214 L HN 0.448 nan 8.230 nan 0.000 0.432 215 A N 0.036 122.783 122.820 -0.122 0.000 1.892 215 A HA -0.279 4.042 4.320 0.001 0.000 0.218 215 A C 2.486 180.029 177.584 -0.069 0.000 1.188 215 A CA 2.254 54.240 52.037 -0.084 0.000 0.631 215 A CB -0.834 18.114 19.000 -0.086 0.000 0.822 215 A HN 0.443 nan 8.150 nan 0.000 0.447 216 A N -1.197 121.576 122.820 -0.078 0.000 1.929 216 A HA 0.115 4.435 4.320 0.001 0.000 0.216 216 A C 2.094 179.695 177.584 0.028 0.000 1.176 216 A CA 1.460 53.489 52.037 -0.013 0.000 0.628 216 A CB -0.520 18.479 19.000 -0.002 0.000 0.816 216 A HN 0.609 nan 8.150 nan 0.000 0.444 217 L N 0.269 121.453 121.223 -0.065 0.000 2.131 217 L HA -0.132 4.208 4.340 0.001 0.000 0.210 217 L C 2.293 179.012 176.870 -0.252 0.000 1.092 217 L CA 2.423 57.083 54.840 -0.301 0.000 0.759 217 L CB -0.440 41.455 42.059 -0.273 0.000 0.903 217 L HN 0.482 nan 8.230 nan 0.000 0.435 218 K N -0.241 120.084 120.400 -0.125 0.000 2.152 218 K HA -0.084 4.236 4.320 0.001 0.000 0.206 218 K C 0.983 177.553 176.600 -0.049 0.000 1.048 218 K CA 0.836 57.073 56.287 -0.083 0.000 0.933 218 K CB -0.551 31.918 32.500 -0.051 0.000 0.721 218 K HN 0.446 nan 8.250 nan 0.000 0.447 219 G N 1.377 110.164 108.800 -0.021 0.000 2.491 219 G HA2 0.050 4.011 3.960 0.001 0.000 0.238 219 G HA3 0.050 4.011 3.960 0.001 0.000 0.238 219 G C -1.756 173.164 174.900 0.033 0.000 1.277 219 G CA -1.078 44.030 45.100 0.013 0.000 0.851 219 G HN 0.168 nan 8.290 nan 0.000 0.573 220 P HA -0.051 nan 4.420 nan 0.000 0.226 220 P C 1.609 178.955 177.300 0.077 0.000 1.153 220 P CA 0.627 63.757 63.100 0.050 0.000 0.777 220 P CB 0.262 31.985 31.700 0.038 0.000 0.794 221 L N -2.284 118.986 121.223 0.078 0.000 2.492 221 L HA 0.008 4.348 4.340 0.001 0.000 0.223 221 L C 2.213 179.172 176.870 0.147 0.000 1.132 221 L CA 0.653 55.545 54.840 0.087 0.000 0.850 221 L CB -0.751 41.336 42.059 0.047 0.000 0.966 221 L HN 0.152 nan 8.230 nan 0.000 0.454 222 H N -0.439 118.648 119.070 0.028 0.000 3.980 222 H HA 0.284 4.841 4.556 0.001 0.000 0.225 222 H C 1.554 176.911 175.328 0.048 0.000 1.531 222 H CA 0.365 56.433 56.048 0.032 0.000 1.357 222 H CB -0.217 29.537 29.762 -0.014 0.000 0.873 222 H HN -0.152 nan 8.280 nan 0.000 0.645 223 G N -0.685 107.904 108.800 -0.352 0.000 2.448 223 G HA2 -0.161 3.799 3.960 0.001 0.000 0.219 223 G HA3 -0.161 3.799 3.960 0.001 0.000 0.219 223 G C 1.569 176.427 174.900 -0.069 0.000 1.127 223 G CA 0.726 45.581 45.100 -0.409 0.000 0.766 223 G HN 0.644 nan 8.290 nan 0.000 0.552 224 G N 0.943 109.716 108.800 -0.046 0.000 2.516 224 G HA2 0.028 3.989 3.960 0.001 0.000 0.221 224 G HA3 0.028 3.989 3.960 0.001 0.000 0.221 224 G C 1.848 176.789 174.900 0.069 0.000 1.107 224 G CA 1.285 46.393 45.100 0.015 0.000 0.747 224 G HN 0.621 nan 8.290 nan 0.000 0.567 225 A N 0.904 123.792 122.820 0.113 0.000 2.067 225 A HA 0.338 4.658 4.320 0.001 0.000 0.219 225 A C 2.732 180.397 177.584 0.134 0.000 1.158 225 A CA 1.795 53.909 52.037 0.128 0.000 0.661 225 A CB -0.489 18.616 19.000 0.175 0.000 0.801 225 A HN 0.724 nan 8.150 nan 0.000 0.452 226 A N -0.543 122.394 122.820 0.195 0.000 2.019 226 A HA -0.166 4.154 4.320 0.001 0.000 0.219 226 A C 1.970 179.705 177.584 0.251 0.000 1.164 226 A CA 1.784 53.963 52.037 0.237 0.000 0.644 226 A CB -0.295 18.911 19.000 0.343 0.000 0.805 226 A HN 0.678 nan 8.150 nan 0.000 0.449 227 E N -0.992 119.318 120.200 0.183 0.000 2.162 227 E HA 0.180 4.530 4.350 0.001 0.000 0.193 227 E C 2.099 178.714 176.600 0.025 0.000 0.953 227 E CA 0.542 57.025 56.400 0.138 0.000 0.849 227 E CB -0.064 29.661 29.700 0.042 0.000 0.810 227 E HN 0.482 nan 8.360 nan 0.000 0.470 228 A N 1.305 124.131 122.820 0.010 0.000 1.972 228 A HA -0.065 4.255 4.320 0.001 0.000 0.219 228 A C 2.297 179.807 177.584 -0.124 0.000 1.169 228 A CA 1.619 53.640 52.037 -0.027 0.000 0.635 228 A CB -0.557 18.454 19.000 0.019 0.000 0.810 228 A HN 0.364 nan 8.150 nan 0.000 0.446 229 A N -0.138 122.582 122.820 -0.166 0.000 1.855 229 A HA -0.070 4.251 4.320 0.001 0.000 0.215 229 A C 2.171 179.119 177.584 -1.061 0.000 1.191 229 A CA 1.441 53.222 52.037 -0.426 0.000 0.613 229 A CB -0.602 18.240 19.000 -0.264 0.000 0.829 229 A HN 0.591 nan 8.150 nan 0.000 0.442 230 I N -0.517 119.608 120.570 -0.741 0.000 2.454 230 I HA -0.191 3.980 4.170 0.001 0.000 0.254 230 I C 2.509 178.332 176.117 -0.489 0.000 1.156 230 I CA 1.111 61.964 61.300 -0.746 0.000 1.433 230 I CB -0.097 37.863 38.000 -0.067 0.000 1.082 230 I HN 0.332 nan 8.210 nan 0.000 0.432 231 A N 0.106 122.744 122.820 -0.304 0.000 1.972 231 A HA -0.253 4.068 4.320 0.001 0.000 0.219 231 A C 2.128 179.569 177.584 -0.238 0.000 1.169 231 A CA 1.536 53.467 52.037 -0.177 0.000 0.635 231 A CB -0.507 18.445 19.000 -0.081 0.000 0.810 231 A HN 0.598 nan 8.150 nan 0.000 0.446 232 Q N -1.029 118.527 119.800 -0.407 0.000 2.061 232 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 232 Q C 1.794 177.499 176.000 -0.492 0.000 0.984 232 Q CA 1.772 57.303 55.803 -0.454 0.000 0.846 232 Q CB -0.417 28.041 28.738 -0.467 0.000 0.902 232 Q HN 0.738 nan 8.270 nan 0.000 0.421 233 F N 0.934 120.685 119.950 -0.331 0.000 2.134 233 F HA -0.157 4.371 4.527 0.000 0.000 0.299 233 F C 1.943 177.620 175.800 -0.206 0.000 1.097 233 F CA 1.119 58.943 58.000 -0.295 0.000 1.264 233 F CB -1.114 37.748 39.000 -0.230 0.000 1.001 233 F HN 0.096 nan 8.300 nan 0.000 0.479 234 D N 0.078 120.474 120.400 -0.006 0.000 2.149 234 D HA -0.217 4.424 4.640 0.001 0.000 0.198 234 D C 2.163 178.443 176.300 -0.032 0.000 0.990 234 D CA 1.376 55.375 54.000 -0.000 0.000 0.839 234 D CB -0.118 40.685 40.800 0.004 0.000 0.948 234 D HN 0.457 nan 8.370 nan 0.000 0.460 235 E N -0.435 119.712 120.200 -0.088 0.000 2.107 235 E HA -0.128 4.223 4.350 0.001 0.000 0.191 235 E C 2.166 178.719 176.600 -0.078 0.000 0.982 235 E CA 0.714 57.084 56.400 -0.049 0.000 0.809 235 E CB -0.095 29.608 29.700 0.005 0.000 0.756 235 E HN 0.379 nan 8.360 nan 0.000 0.459 236 I N 0.094 120.520 120.570 -0.240 0.000 2.202 236 I HA -0.221 3.949 4.170 0.001 0.000 0.242 236 I C 1.821 177.914 176.117 -0.040 0.000 1.091 236 I CA 1.235 62.418 61.300 -0.195 0.000 1.368 236 I CB -0.019 37.796 38.000 -0.308 0.000 1.058 236 I HN 0.141 nan 8.210 nan 0.000 0.410 237 K N -0.249 120.132 120.400 -0.031 0.000 3.495 237 K HA -0.265 4.055 4.320 0.001 0.000 0.288 237 K C 0.007 176.617 176.600 0.016 0.000 0.908 237 K CA 1.863 58.154 56.287 0.007 0.000 1.231 237 K CB -0.860 31.653 32.500 0.022 0.000 1.399 237 K HN 0.445 nan 8.250 nan 0.000 0.465 238 D N -1.692 118.720 120.400 0.020 0.000 2.788 238 D HA 0.284 4.925 4.640 0.001 0.000 0.247 238 D C -1.968 174.352 176.300 0.033 0.000 1.236 238 D CA -1.965 52.053 54.000 0.030 0.000 0.898 238 D CB 1.724 42.549 40.800 0.042 0.000 1.401 238 D HN -0.112 nan 8.370 nan 0.000 0.549 239 P HA -0.171 nan 4.420 nan 0.000 0.216 239 P C 1.131 178.473 177.300 0.069 0.000 1.150 239 P CA 1.095 64.213 63.100 0.030 0.000 0.843 239 P CB 0.186 31.892 31.700 0.009 0.000 0.787 240 A N -0.315 122.544 122.820 0.065 0.000 2.024 240 A HA -0.132 4.188 4.320 0.001 0.000 0.220 240 A C 2.095 179.735 177.584 0.095 0.000 1.164 240 A CA 1.601 53.684 52.037 0.077 0.000 0.643 240 A CB -1.115 17.921 19.000 0.059 0.000 0.806 240 A HN 0.085 nan 8.150 nan 0.000 0.451 241 M N -0.590 119.069 119.600 0.098 0.000 2.561 241 M HA 0.067 4.548 4.480 0.001 0.000 0.238 241 M C 1.775 178.185 176.300 0.185 0.000 1.131 241 M CA 0.370 55.745 55.300 0.124 0.000 1.046 241 M CB -0.546 32.123 32.600 0.115 0.000 1.532 241 M HN 0.229 nan 8.290 nan 0.000 0.497 242 V N 0.478 120.508 119.914 0.194 0.000 2.261 242 V HA -0.255 3.865 4.120 0.001 0.000 0.246 242 V C 2.333 178.618 176.094 0.318 0.000 1.047 242 V CA 1.863 64.328 62.300 0.276 0.000 1.015 242 V CB -0.571 31.432 31.823 0.301 0.000 0.642 242 V HN 0.478 nan 8.190 nan 0.000 0.446 243 E N -0.282 119.998 120.200 0.133 0.000 2.110 243 E HA -0.239 4.111 4.350 0.001 0.000 0.193 243 E C 2.380 178.998 176.600 0.030 0.000 0.988 243 E CA 1.011 57.306 56.400 -0.175 0.000 0.804 243 E CB -0.047 29.346 29.700 -0.512 0.000 0.745 243 E HN 0.426 nan 8.360 nan 0.000 0.458 244 K N 0.021 120.472 120.400 0.086 0.000 2.026 244 K HA -0.200 4.120 4.320 0.001 0.000 0.208 244 K C 1.921 178.603 176.600 0.137 0.000 1.048 244 K CA 1.470 57.809 56.287 0.086 0.000 0.929 244 K CB -0.374 32.182 32.500 0.093 0.000 0.713 244 K HN 0.200 nan 8.250 nan 0.000 0.439 245 W N 0.700 122.040 121.300 0.067 0.000 2.335 245 W HA -0.260 4.401 4.660 0.001 0.000 0.311 245 W C 1.956 178.541 176.519 0.111 0.000 1.213 245 W CA 1.922 59.321 57.345 0.089 0.000 1.274 245 W CB -0.608 28.926 29.460 0.124 0.000 1.148 245 W HN 0.128 nan 8.180 nan 0.000 0.498 246 F N 1.512 121.618 119.950 0.261 0.000 2.134 246 F HA -0.270 4.258 4.527 0.001 0.000 0.299 246 F C 2.162 177.887 175.800 -0.126 0.000 1.097 246 F CA 2.197 60.268 58.000 0.117 0.000 1.264 246 F CB -0.599 38.506 39.000 0.175 0.000 1.001 246 F HN -0.195 nan 8.300 nan 0.000 0.479 247 N N 0.619 119.228 118.700 -0.152 0.000 2.216 247 N HA -0.155 4.585 4.740 0.001 0.000 0.183 247 N C 1.303 176.641 175.510 -0.287 0.000 1.017 247 N CA 1.517 54.406 53.050 -0.269 0.000 0.861 247 N CB -0.545 37.857 38.487 -0.140 0.000 0.986 247 N HN 0.353 nan 8.380 nan 0.000 0.428 248 D N 0.363 120.607 120.400 -0.260 0.000 2.183 248 D HA -0.012 4.628 4.640 0.001 0.000 0.203 248 D C 1.361 177.432 176.300 -0.382 0.000 0.969 248 D CA 0.782 54.619 54.000 -0.273 0.000 0.842 248 D CB -0.063 40.604 40.800 -0.221 0.000 0.957 248 D HN 0.293 nan 8.370 nan 0.000 0.484 249 N N -0.397 117.945 118.700 -0.596 0.000 2.482 249 N HA 0.031 4.771 4.740 0.001 0.000 0.179 249 N C 1.399 176.620 175.510 -0.481 0.000 1.039 249 N CA 0.258 52.918 53.050 -0.651 0.000 0.884 249 N CB 1.035 38.772 38.487 -1.250 0.000 1.113 249 N HN 0.099 nan 8.380 nan 0.000 0.440 250 I N 0.981 121.233 120.570 -0.529 0.000 3.132 250 I HA 0.064 4.234 4.170 0.001 0.000 0.255 250 I C 2.093 177.988 176.117 -0.369 0.000 1.118 250 I CA 0.317 61.380 61.300 -0.394 0.000 1.463 250 I CB -0.940 36.807 38.000 -0.421 0.000 1.356 250 I HN -0.106 nan 8.210 nan 0.000 0.463 251 I N 2.697 122.929 120.570 -0.564 0.000 2.315 251 I HA -0.222 3.948 4.170 0.001 0.000 0.248 251 I C 2.030 178.002 176.117 -0.242 0.000 1.117 251 I CA 1.277 62.328 61.300 -0.414 0.000 1.404 251 I CB -1.563 36.151 38.000 -0.477 0.000 1.071 251 I HN 0.400 nan 8.210 nan 0.000 0.419 252 N N 1.819 120.378 118.700 -0.235 0.000 2.585 252 N HA -0.109 4.631 4.740 0.001 0.000 0.188 252 N C 1.477 176.910 175.510 -0.128 0.000 1.102 252 N CA 1.186 54.139 53.050 -0.161 0.000 0.920 252 N CB -0.618 37.775 38.487 -0.157 0.000 0.963 252 N HN 0.447 nan 8.380 nan 0.000 0.447 253 G N 0.058 108.779 108.800 -0.132 0.000 2.157 253 G HA2 -0.375 3.585 3.960 0.001 0.000 0.248 253 G HA3 -0.375 3.585 3.960 0.001 0.000 0.248 253 G C 0.734 175.580 174.900 -0.090 0.000 0.979 253 G CA 0.492 45.540 45.100 -0.087 0.000 0.650 253 G HN 0.539 nan 8.290 nan 0.000 0.529 254 K N -0.221 120.104 120.400 -0.124 0.000 2.057 254 K HA 0.008 4.328 4.320 0.001 0.000 0.207 254 K C 1.084 177.627 176.600 -0.095 0.000 1.049 254 K CA 1.527 57.746 56.287 -0.114 0.000 0.931 254 K CB -0.066 32.345 32.500 -0.149 0.000 0.714 254 K HN 0.469 nan 8.250 nan 0.000 0.440 255 K N -0.252 120.082 120.400 -0.110 0.000 2.512 255 K HA 0.326 4.646 4.320 0.001 0.000 0.263 255 K C -1.103 175.466 176.600 -0.052 0.000 0.966 255 K CA -0.896 55.349 56.287 -0.070 0.000 0.851 255 K CB 2.131 34.590 32.500 -0.069 0.000 1.395 255 K HN -0.101 nan 8.250 nan 0.000 0.440 256 R N 0.845 121.332 120.500 -0.021 0.000 2.490 256 R HA 0.203 4.544 4.340 0.001 0.000 0.278 256 R C -0.332 175.987 176.300 0.032 0.000 1.069 256 R CA -0.812 55.270 56.100 -0.030 0.000 1.080 256 R CB 0.379 30.663 30.300 -0.026 0.000 1.030 256 R HN 0.293 nan 8.270 nan 0.000 0.491 257 L N 4.163 125.388 121.223 0.004 0.000 2.407 257 L HA 0.126 4.466 4.340 0.001 0.000 0.282 257 L C -0.493 176.498 176.870 0.201 0.000 1.110 257 L CA 0.460 55.383 54.840 0.138 0.000 0.863 257 L CB 0.411 42.493 42.059 0.038 0.000 1.207 257 L HN 0.465 nan 8.230 nan 0.000 0.454 258 M N 4.839 124.583 119.600 0.240 0.000 2.228 258 M HA 0.275 4.756 4.480 0.001 0.000 0.351 258 M C 1.402 177.907 176.300 0.343 0.000 1.233 258 M CA 0.598 56.025 55.300 0.212 0.000 1.129 258 M CB -0.070 32.600 32.600 0.116 0.000 1.604 258 M HN 0.831 nan 8.290 nan 0.000 0.457 259 G N 2.706 111.706 108.800 0.333 0.000 2.176 259 G HA2 -0.249 3.712 3.960 0.001 0.000 0.253 259 G HA3 -0.249 3.712 3.960 0.001 0.000 0.253 259 G C -0.170 174.973 174.900 0.404 0.000 0.979 259 G CA -0.394 44.960 45.100 0.423 0.000 0.641 259 G HN 0.564 nan 8.290 nan 0.000 0.530 260 F N 0.617 120.641 119.950 0.124 0.000 2.492 260 F HA 0.607 5.135 4.527 0.001 0.000 0.327 260 F C 0.931 176.751 175.800 0.034 0.000 1.079 260 F CA 0.268 58.276 58.000 0.012 0.000 0.967 260 F CB 2.225 41.192 39.000 -0.055 0.000 1.169 260 F HN 0.893 nan 8.300 nan 0.000 0.472 261 G N 2.082 110.994 108.800 0.186 0.000 2.663 261 G HA2 0.094 4.054 3.960 0.001 0.000 0.686 261 G HA3 0.094 4.054 3.960 0.001 0.000 0.686 261 G C -1.932 173.132 174.900 0.273 0.000 1.246 261 G CA -0.919 44.295 45.100 0.191 0.000 0.795 261 G HN 1.018 nan 8.290 nan 0.000 0.627 262 H N 0.464 119.623 119.070 0.149 0.000 3.140 262 H HA 0.362 4.919 4.556 0.001 0.000 0.336 262 H C 1.211 176.609 175.328 0.116 0.000 1.142 262 H CA -0.212 55.935 56.048 0.166 0.000 1.308 262 H CB 1.705 31.627 29.762 0.268 0.000 1.970 262 H HN 0.651 nan 8.280 nan 0.000 0.521 263 R N 2.504 122.932 120.500 -0.121 0.000 2.105 263 R HA -0.068 4.273 4.340 0.001 0.000 0.239 263 R C 0.688 177.061 176.300 0.121 0.000 1.135 263 R CA 2.398 58.491 56.100 -0.011 0.000 0.967 263 R CB -0.447 29.792 30.300 -0.101 0.000 0.861 263 R HN 0.357 nan 8.270 nan 0.000 0.442 264 V N -1.462 118.644 119.914 0.319 0.000 2.599 264 V HA 0.125 4.245 4.120 0.001 0.000 0.237 264 V C 0.480 176.627 176.094 0.089 0.000 1.081 264 V CA 0.200 62.581 62.300 0.137 0.000 1.107 264 V CB -0.431 31.376 31.823 -0.026 0.000 0.808 264 V HN 0.076 nan 8.190 nan 0.000 0.486 265 Y N 1.906 122.343 120.300 0.229 0.000 2.569 265 Y HA 0.147 4.698 4.550 0.001 0.000 0.332 265 Y C 1.193 177.174 175.900 0.135 0.000 1.120 265 Y CA 0.076 58.211 58.100 0.058 0.000 1.416 265 Y CB 0.471 38.855 38.460 -0.125 0.000 1.210 265 Y HN 0.035 nan 8.280 nan 0.000 0.528 266 K N 2.521 123.088 120.400 0.279 0.000 2.618 266 K HA 0.204 4.525 4.320 0.001 0.000 0.207 266 K C -0.082 176.628 176.600 0.184 0.000 1.058 266 K CA 0.031 56.474 56.287 0.260 0.000 1.086 266 K CB 0.954 33.574 32.500 0.200 0.000 0.827 266 K HN 0.637 nan 8.250 nan 0.000 0.481 267 T N -1.325 113.237 114.554 0.014 0.000 2.731 267 T HA 0.260 4.610 4.350 0.001 0.000 0.300 267 T C -1.503 172.933 174.700 -0.440 0.000 1.283 267 T CA -0.561 61.237 62.100 -0.503 0.000 1.005 267 T CB 0.623 69.323 68.868 -0.280 0.000 1.420 267 T HN 0.085 nan 8.240 nan 0.000 0.503 268 Y N 2.630 122.516 120.300 -0.690 0.000 2.810 268 Y HA 0.158 4.708 4.550 0.001 0.000 0.332 268 Y C 0.879 176.525 175.900 -0.423 0.000 1.243 268 Y CA 0.469 58.347 58.100 -0.371 0.000 1.537 268 Y CB 0.330 38.617 38.460 -0.289 0.000 1.265 268 Y HN 0.507 nan 8.280 nan 0.000 0.572 269 D N 8.333 128.520 120.400 -0.356 0.000 2.417 269 D HA 0.017 4.658 4.640 0.001 0.000 0.250 269 D C -1.628 174.489 176.300 -0.306 0.000 1.166 269 D CA -1.831 51.781 54.000 -0.647 0.000 0.881 269 D CB 1.409 41.967 40.800 -0.404 0.000 1.164 269 D HN 0.337 nan 8.370 nan 0.000 0.467 270 P HA -0.119 nan 4.420 nan 0.000 0.218 270 P C 1.031 178.244 177.300 -0.144 0.000 1.149 270 P CA 0.922 63.900 63.100 -0.204 0.000 0.817 270 P CB 0.381 31.972 31.700 -0.182 0.000 0.785 271 R N 0.104 120.517 120.500 -0.145 0.000 2.115 271 R HA 0.015 4.356 4.340 0.001 0.000 0.230 271 R C 2.508 178.819 176.300 0.018 0.000 1.111 271 R CA 1.367 57.391 56.100 -0.127 0.000 0.976 271 R CB -0.919 29.316 30.300 -0.109 0.000 0.870 271 R HN 0.154 nan 8.270 nan 0.000 0.445 272 A N 1.444 124.334 122.820 0.116 0.000 1.968 272 A HA -0.115 4.205 4.320 0.001 0.000 0.217 272 A C 1.787 179.559 177.584 0.315 0.000 1.169 272 A CA 1.039 53.263 52.037 0.313 0.000 0.638 272 A CB -0.138 18.994 19.000 0.220 0.000 0.812 272 A HN 0.149 nan 8.150 nan 0.000 0.446 273 K N -0.275 120.242 120.400 0.195 0.000 2.026 273 K HA -0.099 4.221 4.320 0.001 0.000 0.208 273 K C 1.801 178.338 176.600 -0.105 0.000 1.048 273 K CA 1.627 57.891 56.287 -0.038 0.000 0.929 273 K CB -0.403 31.994 32.500 -0.172 0.000 0.713 273 K HN 0.548 nan 8.250 nan 0.000 0.439 274 I N 0.056 120.553 120.570 -0.123 0.000 2.202 274 I HA -0.249 3.922 4.170 0.001 0.000 0.242 274 I C 2.133 178.140 176.117 -0.183 0.000 1.091 274 I CA 1.375 62.556 61.300 -0.198 0.000 1.368 274 I CB -0.333 37.495 38.000 -0.286 0.000 1.058 274 I HN 0.035 nan 8.210 nan 0.000 0.410 275 F N 1.192 121.068 119.950 -0.124 0.000 2.161 275 F HA -0.254 4.273 4.527 0.000 0.000 0.300 275 F C 2.661 178.373 175.800 -0.147 0.000 1.089 275 F CA 1.480 59.414 58.000 -0.110 0.000 1.282 275 F CB -0.219 38.755 39.000 -0.044 0.000 1.010 275 F HN -0.042 nan 8.300 nan 0.000 0.485 276 K N 0.442 120.771 120.400 -0.119 0.000 2.026 276 K HA -0.136 4.184 4.320 0.001 0.000 0.208 276 K C 2.395 178.834 176.600 -0.268 0.000 1.048 276 K CA 1.420 57.358 56.287 -0.583 0.000 0.929 276 K CB -0.732 31.230 32.500 -0.897 0.000 0.713 276 K HN 0.293 nan 8.250 nan 0.000 0.439 277 G N 1.520 110.204 108.800 -0.193 0.000 2.476 277 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 277 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 277 G C 1.513 176.330 174.900 -0.139 0.000 1.164 277 G CA 1.214 46.222 45.100 -0.153 0.000 0.768 277 G HN 0.300 nan 8.290 nan 0.000 0.560 278 I N 1.327 121.834 120.570 -0.105 0.000 2.252 278 I HA -0.117 4.053 4.170 0.001 0.000 0.245 278 I C 3.297 179.369 176.117 -0.075 0.000 1.102 278 I CA 0.866 62.121 61.300 -0.075 0.000 1.385 278 I CB -0.242 37.737 38.000 -0.035 0.000 1.064 278 I HN 0.239 nan 8.210 nan 0.000 0.414 279 A N 0.269 123.063 122.820 -0.043 0.000 1.908 279 A HA -0.268 4.052 4.320 0.001 0.000 0.218 279 A C 2.370 179.766 177.584 -0.312 0.000 1.181 279 A CA 1.873 53.892 52.037 -0.029 0.000 0.627 279 A CB -0.599 18.525 19.000 0.206 0.000 0.818 279 A HN 0.430 nan 8.150 nan 0.000 0.445 280 E N 0.233 120.103 120.200 -0.551 0.000 2.031 280 E HA -0.214 4.136 4.350 0.001 0.000 0.193 280 E C 2.029 178.384 176.600 -0.409 0.000 0.994 280 E CA 1.665 57.535 56.400 -0.884 0.000 0.800 280 E CB -0.195 29.174 29.700 -0.551 0.000 0.752 280 E HN 0.671 nan 8.360 nan 0.000 0.447 281 K N 0.184 120.437 120.400 -0.246 0.000 2.009 281 K HA -0.118 4.203 4.320 0.001 0.000 0.210 281 K C 2.441 178.961 176.600 -0.132 0.000 1.049 281 K CA 1.400 57.590 56.287 -0.161 0.000 0.929 281 K CB -0.212 32.218 32.500 -0.116 0.000 0.714 281 K HN 0.147 nan 8.250 nan 0.000 0.440 282 L N 0.930 122.089 121.223 -0.107 0.000 2.072 282 L HA -0.147 4.194 4.340 0.001 0.000 0.205 282 L C 2.696 179.536 176.870 -0.049 0.000 1.079 282 L CA 1.295 56.099 54.840 -0.061 0.000 0.752 282 L CB -0.630 41.416 42.059 -0.022 0.000 0.906 282 L HN 0.276 nan 8.230 nan 0.000 0.436 283 S N -0.523 115.145 115.700 -0.053 0.000 2.402 283 S HA -0.165 4.306 4.470 0.001 0.000 0.229 283 S C 2.152 176.774 174.600 0.036 0.000 1.021 283 S CA 1.028 59.244 58.200 0.028 0.000 0.974 283 S CB -0.588 62.657 63.200 0.075 0.000 0.800 283 S HN 0.517 nan 8.310 nan 0.000 0.484 284 S N 1.927 117.569 115.700 -0.097 0.000 2.442 284 S HA -0.017 4.453 4.470 0.001 0.000 0.236 284 S C 1.608 176.083 174.600 -0.209 0.000 1.007 284 S CA 0.802 58.793 58.200 -0.348 0.000 0.965 284 S CB -0.552 62.396 63.200 -0.420 0.000 0.773 284 S HN 0.648 nan 8.310 nan 0.000 0.504 285 K N 0.805 121.138 120.400 -0.112 0.000 2.418 285 K HA 0.165 4.486 4.320 0.001 0.000 0.195 285 K C -0.026 176.548 176.600 -0.043 0.000 1.035 285 K CA 0.571 56.813 56.287 -0.076 0.000 1.003 285 K CB 0.098 32.561 32.500 -0.061 0.000 0.793 285 K HN 0.352 nan 8.250 nan 0.000 0.494 286 K N 0.793 121.184 120.400 -0.015 0.000 2.616 286 K HA 0.157 4.478 4.320 0.001 0.000 0.241 286 K C -2.262 174.371 176.600 0.055 0.000 0.961 286 K CA -1.756 54.540 56.287 0.015 0.000 0.942 286 K CB 1.936 34.450 32.500 0.023 0.000 1.153 286 K HN -0.237 nan 8.250 nan 0.000 0.452 287 P HA -0.199 nan 4.420 nan 0.000 0.216 287 P C 0.615 177.981 177.300 0.111 0.000 1.150 287 P CA 1.258 64.413 63.100 0.090 0.000 0.837 287 P CB 0.449 32.182 31.700 0.054 0.000 0.786 288 E N -0.268 119.980 120.200 0.079 0.000 2.110 288 E HA -0.079 4.271 4.350 0.001 0.000 0.193 288 E C 2.128 178.786 176.600 0.096 0.000 0.988 288 E CA 0.823 57.269 56.400 0.077 0.000 0.804 288 E CB -1.069 28.668 29.700 0.061 0.000 0.745 288 E HN 0.161 nan 8.360 nan 0.000 0.458 289 V N 0.495 120.474 119.914 0.108 0.000 2.488 289 V HA -0.185 3.935 4.120 0.001 0.000 0.246 289 V C 2.274 178.462 176.094 0.156 0.000 1.046 289 V CA 1.509 63.885 62.300 0.127 0.000 1.053 289 V CB -0.635 31.257 31.823 0.116 0.000 0.679 289 V HN 0.229 nan 8.190 nan 0.000 0.458 290 H N 1.077 120.186 119.070 0.066 0.000 2.387 290 H HA -0.150 4.406 4.556 0.001 0.000 0.299 290 H C 2.250 177.650 175.328 0.120 0.000 1.099 290 H CA 1.932 58.031 56.048 0.085 0.000 1.315 290 H CB -0.065 29.722 29.762 0.042 0.000 1.380 290 H HN 0.327 nan 8.280 nan 0.000 0.513 291 K N -0.614 119.817 120.400 0.051 0.000 2.063 291 K HA -0.133 4.188 4.320 0.001 0.000 0.208 291 K C 2.205 178.782 176.600 -0.037 0.000 1.048 291 K CA 1.515 57.796 56.287 -0.010 0.000 0.928 291 K CB -0.142 32.380 32.500 0.036 0.000 0.713 291 K HN 0.122 nan 8.250 nan 0.000 0.442 292 V N 0.595 120.521 119.914 0.019 0.000 2.255 292 V HA -0.306 3.815 4.120 0.001 0.000 0.247 292 V C 2.047 178.084 176.094 -0.094 0.000 1.051 292 V CA 1.971 64.284 62.300 0.022 0.000 1.018 292 V CB -0.686 31.212 31.823 0.125 0.000 0.641 292 V HN 0.304 nan 8.190 nan 0.000 0.445 293 Y N 1.116 121.323 120.300 -0.155 0.000 2.151 293 Y HA -0.274 4.277 4.550 0.001 0.000 0.284 293 Y C 2.651 178.401 175.900 -0.250 0.000 1.166 293 Y CA 2.260 60.254 58.100 -0.178 0.000 1.163 293 Y CB -0.124 38.270 38.460 -0.110 0.000 0.974 293 Y HN 0.343 nan 8.280 nan 0.000 0.511 294 E N 0.108 120.138 120.200 -0.283 0.000 2.077 294 E HA -0.215 4.135 4.350 0.001 0.000 0.193 294 E C 2.224 178.654 176.600 -0.284 0.000 0.989 294 E CA 1.610 57.831 56.400 -0.299 0.000 0.800 294 E CB -0.269 29.300 29.700 -0.219 0.000 0.746 294 E HN 0.583 nan 8.360 nan 0.000 0.452 295 I N 1.427 121.843 120.570 -0.257 0.000 2.163 295 I HA -0.301 3.869 4.170 0.001 0.000 0.243 295 I C 2.646 178.509 176.117 -0.424 0.000 1.085 295 I CA 1.141 62.292 61.300 -0.247 0.000 1.347 295 I CB -0.388 37.515 38.000 -0.162 0.000 1.044 295 I HN 0.056 nan 8.210 nan 0.000 0.408 296 A N 0.870 123.216 122.820 -0.791 0.000 1.883 296 A HA -0.263 4.058 4.320 0.001 0.000 0.217 296 A C 2.450 179.779 177.584 -0.424 0.000 1.186 296 A CA 2.743 54.087 52.037 -1.155 0.000 0.624 296 A CB -1.337 16.736 19.000 -1.546 0.000 0.822 296 A HN 0.545 nan 8.150 nan 0.000 0.444 297 T N -2.351 111.953 114.554 -0.418 0.000 2.951 297 T HA -0.068 4.282 4.350 0.001 0.000 0.268 297 T C 1.833 176.409 174.700 -0.207 0.000 1.073 297 T CA 1.497 63.460 62.100 -0.229 0.000 1.134 297 T CB -0.172 68.487 68.868 -0.349 0.000 0.884 297 T HN 0.510 nan 8.240 nan 0.000 0.479 298 K N 0.355 120.604 120.400 -0.252 0.000 2.025 298 K HA 0.014 4.334 4.320 0.001 0.000 0.207 298 K C 2.237 178.605 176.600 -0.386 0.000 1.049 298 K CA 1.088 57.187 56.287 -0.314 0.000 0.933 298 K CB -0.341 32.049 32.500 -0.183 0.000 0.714 298 K HN 0.275 nan 8.250 nan 0.000 0.438 299 L N 2.047 123.191 121.223 -0.131 0.000 2.083 299 L HA -0.155 4.186 4.340 0.001 0.000 0.209 299 L C 2.153 179.003 176.870 -0.032 0.000 1.083 299 L CA 1.839 56.691 54.840 0.021 0.000 0.752 299 L CB -0.531 41.628 42.059 0.168 0.000 0.899 299 L HN 0.288 nan 8.230 nan 0.000 0.433 300 E N -0.438 119.788 120.200 0.043 0.000 2.110 300 E HA -0.303 4.047 4.350 0.001 0.000 0.193 300 E C 1.811 178.428 176.600 0.028 0.000 0.988 300 E CA 1.482 57.941 56.400 0.097 0.000 0.804 300 E CB -0.155 29.603 29.700 0.097 0.000 0.745 300 E HN 0.821 nan 8.360 nan 0.000 0.458 301 D N -0.603 119.691 120.400 -0.178 0.000 2.117 301 D HA -0.203 4.437 4.640 0.001 0.000 0.198 301 D C 1.807 177.955 176.300 -0.252 0.000 0.982 301 D CA 1.377 55.234 54.000 -0.239 0.000 0.828 301 D CB -0.665 39.917 40.800 -0.364 0.000 0.967 301 D HN 0.327 nan 8.370 nan 0.000 0.464 302 F N 0.793 120.604 119.950 -0.233 0.000 2.134 302 F HA 0.068 4.596 4.527 0.001 0.000 0.299 302 F C 2.811 178.293 175.800 -0.529 0.000 1.097 302 F CA 0.813 58.542 58.000 -0.451 0.000 1.264 302 F CB -0.606 37.907 39.000 -0.812 0.000 1.001 302 F HN 0.152 nan 8.300 nan 0.000 0.479 303 G N 0.696 109.281 108.800 -0.359 0.000 2.421 303 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 303 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 303 G C 1.632 176.581 174.900 0.081 0.000 1.171 303 G CA 1.042 45.962 45.100 -0.299 0.000 0.775 303 G HN 0.338 nan 8.290 nan 0.000 0.543 304 I N 0.250 120.956 120.570 0.226 0.000 2.315 304 I HA -0.113 4.058 4.170 0.001 0.000 0.248 304 I C 2.780 178.933 176.117 0.059 0.000 1.117 304 I CA 1.045 62.464 61.300 0.197 0.000 1.404 304 I CB -0.107 38.017 38.000 0.208 0.000 1.071 304 I HN 0.112 nan 8.210 nan 0.000 0.419 305 K N 0.851 121.274 120.400 0.038 0.000 2.057 305 K HA -0.119 4.202 4.320 0.001 0.000 0.207 305 K C 2.237 178.814 176.600 -0.038 0.000 1.049 305 K CA 1.514 57.813 56.287 0.021 0.000 0.931 305 K CB -0.217 32.314 32.500 0.052 0.000 0.714 305 K HN 0.307 nan 8.250 nan 0.000 0.440 306 A N 0.080 122.826 122.820 -0.123 0.000 1.929 306 A HA -0.046 4.275 4.320 0.001 0.000 0.216 306 A C 1.439 178.755 177.584 -0.447 0.000 1.176 306 A CA 1.185 53.006 52.037 -0.360 0.000 0.628 306 A CB -0.141 18.500 19.000 -0.599 0.000 0.816 306 A HN 0.222 nan 8.150 nan 0.000 0.444 307 F N -1.409 118.559 119.950 0.030 0.000 2.746 307 F HA 0.265 4.792 4.527 0.001 0.000 0.313 307 F C 2.292 178.027 175.800 -0.108 0.000 1.095 307 F CA -0.298 57.702 58.000 -0.001 0.000 1.224 307 F CB -0.580 38.446 39.000 0.042 0.000 1.060 307 F HN 0.203 nan 8.300 nan 0.000 0.584 308 G N 0.622 109.380 108.800 -0.071 0.000 2.513 308 G HA2 -0.352 3.609 3.960 0.001 0.000 0.219 308 G HA3 -0.352 3.609 3.960 0.001 0.000 0.219 308 G C 1.857 176.738 174.900 -0.031 0.000 1.160 308 G CA 1.602 46.484 45.100 -0.364 0.000 0.767 308 G HN 0.417 nan 8.290 nan 0.000 0.571 309 S N 0.170 115.905 115.700 0.057 0.000 2.442 309 S HA 0.004 4.474 4.470 0.001 0.000 0.236 309 S C 1.821 176.496 174.600 0.125 0.000 1.007 309 S CA 1.250 59.512 58.200 0.104 0.000 0.965 309 S CB -0.027 63.219 63.200 0.076 0.000 0.773 309 S HN 0.205 nan 8.310 nan 0.000 0.504 310 K N 1.074 121.555 120.400 0.134 0.000 2.417 310 K HA 0.305 4.626 4.320 0.001 0.000 0.196 310 K C 1.257 177.962 176.600 0.176 0.000 1.023 310 K CA 0.400 56.778 56.287 0.152 0.000 1.122 310 K CB -0.643 31.963 32.500 0.176 0.000 0.850 310 K HN 0.569 nan 8.250 nan 0.000 0.521 311 G N 1.847 110.781 108.800 0.223 0.000 2.176 311 G HA2 -0.264 3.696 3.960 0.001 0.000 0.252 311 G HA3 -0.264 3.696 3.960 0.001 0.000 0.252 311 G C -0.041 175.063 174.900 0.339 0.000 1.024 311 G CA -0.024 45.297 45.100 0.369 0.000 0.755 311 G HN 0.338 nan 8.290 nan 0.000 0.507 312 I N 0.429 121.087 120.570 0.147 0.000 2.330 312 I HA 0.549 4.719 4.170 0.001 0.000 0.286 312 I C 0.015 176.143 176.117 0.019 0.000 1.025 312 I CA -0.905 60.487 61.300 0.153 0.000 1.197 312 I CB 0.624 38.691 38.000 0.112 0.000 1.358 312 I HN 0.093 nan 8.210 nan 0.000 0.467 313 Y N 6.022 126.335 120.300 0.021 0.000 2.633 313 Y HA 0.481 5.032 4.550 0.001 0.000 0.339 313 Y C -2.360 172.934 175.900 -1.009 0.000 1.045 313 Y CA -2.748 55.118 58.100 -0.389 0.000 1.098 313 Y CB 1.269 39.562 38.460 -0.278 0.000 1.296 313 Y HN 0.349 nan 8.280 nan 0.000 0.494 314 P HA -0.009 nan 4.420 nan 0.000 0.264 314 P C -1.183 175.741 177.300 -0.627 0.000 1.183 314 P CA 0.270 62.580 63.100 -1.315 0.000 0.763 314 P CB 0.278 31.199 31.700 -1.299 0.000 0.807 315 N N 0.085 118.631 118.700 -0.257 0.000 2.563 315 N HA 0.230 4.971 4.740 0.001 0.000 0.288 315 N C 1.088 176.641 175.510 0.072 0.000 1.246 315 N CA -0.680 52.361 53.050 -0.015 0.000 0.946 315 N CB -0.510 38.109 38.487 0.219 0.000 1.213 315 N HN 0.139 nan 8.380 nan 0.000 0.578 316 T N -1.265 113.362 114.554 0.121 0.000 2.721 316 T HA -0.181 4.169 4.350 0.001 0.000 0.268 316 T C 0.412 175.136 174.700 0.040 0.000 1.038 316 T CA 1.887 64.054 62.100 0.112 0.000 1.145 316 T CB -0.769 68.146 68.868 0.079 0.000 0.858 316 T HN 0.516 nan 8.240 nan 0.000 0.459 317 D N -0.771 119.727 120.400 0.163 0.000 2.347 317 D HA 0.020 4.661 4.640 0.001 0.000 0.215 317 D C 1.318 177.676 176.300 0.097 0.000 0.976 317 D CA 0.321 54.413 54.000 0.153 0.000 0.884 317 D CB -0.297 40.655 40.800 0.254 0.000 0.915 317 D HN 0.547 nan 8.370 nan 0.000 0.526 318 Y N -0.316 119.963 120.300 -0.036 0.000 2.242 318 Y HA -0.151 4.400 4.550 0.001 0.000 0.291 318 Y C 1.348 177.102 175.900 -0.244 0.000 1.137 318 Y CA 1.418 59.441 58.100 -0.129 0.000 1.181 318 Y CB -0.007 38.274 38.460 -0.298 0.000 0.989 318 Y HN -0.147 nan 8.280 nan 0.000 0.527 319 F N -1.640 118.402 119.950 0.153 0.000 2.717 319 F HA 0.071 4.598 4.527 0.001 0.000 0.297 319 F C 2.502 178.164 175.800 -0.230 0.000 1.113 319 F CA 0.559 58.590 58.000 0.051 0.000 1.319 319 F CB -0.563 38.545 39.000 0.180 0.000 1.097 319 F HN 0.012 nan 8.300 nan 0.000 0.595 320 S N -0.090 115.361 115.700 -0.414 0.000 2.368 320 S HA -0.095 4.376 4.470 0.001 0.000 0.224 320 S C 2.429 176.662 174.600 -0.611 0.000 1.029 320 S CA 1.275 58.909 58.200 -0.945 0.000 0.988 320 S CB -1.293 61.266 63.200 -1.069 0.000 0.838 320 S HN 0.319 nan 8.310 nan 0.000 0.462 321 G N 1.903 110.522 108.800 -0.301 0.000 2.442 321 G HA2 -0.098 3.863 3.960 0.001 0.000 0.219 321 G HA3 -0.098 3.863 3.960 0.001 0.000 0.219 321 G C 1.410 176.101 174.900 -0.348 0.000 1.141 321 G CA 1.032 45.882 45.100 -0.417 0.000 0.763 321 G HN 0.593 nan 8.290 nan 0.000 0.554 322 I N 0.204 120.727 120.570 -0.079 0.000 2.315 322 I HA -0.123 4.048 4.170 0.001 0.000 0.248 322 I C 2.700 178.824 176.117 0.012 0.000 1.117 322 I CA 0.337 61.673 61.300 0.060 0.000 1.404 322 I CB -0.176 37.961 38.000 0.229 0.000 1.071 322 I HN 0.028 nan 8.210 nan 0.000 0.419 323 V N 0.218 120.085 119.914 -0.078 0.000 2.307 323 V HA -0.298 3.822 4.120 0.001 0.000 0.245 323 V C 2.199 178.296 176.094 0.004 0.000 1.045 323 V CA 1.937 64.205 62.300 -0.053 0.000 1.024 323 V CB -0.778 30.990 31.823 -0.091 0.000 0.651 323 V HN 0.349 nan 8.190 nan 0.000 0.449 324 Y N -1.002 119.275 120.300 -0.037 0.000 2.181 324 Y HA -0.278 4.272 4.550 0.000 0.000 0.288 324 Y C 2.602 178.616 175.900 0.189 0.000 1.146 324 Y CA 1.695 59.840 58.100 0.076 0.000 1.164 324 Y CB -0.221 38.110 38.460 -0.215 0.000 0.982 324 Y HN 0.169 nan 8.280 nan 0.000 0.515 325 M N -0.327 119.367 119.600 0.157 0.000 2.108 325 M HA -0.252 4.229 4.480 0.001 0.000 0.261 325 M C 2.091 178.507 176.300 0.193 0.000 1.066 325 M CA 1.831 57.291 55.300 0.267 0.000 1.107 325 M CB -0.092 32.647 32.600 0.231 0.000 1.356 325 M HN 0.106 nan 8.290 nan 0.000 0.406 326 S N 0.715 116.498 115.700 0.138 0.000 2.399 326 S HA -0.091 4.379 4.470 0.001 0.000 0.231 326 S C 1.589 176.231 174.600 0.070 0.000 1.022 326 S CA 1.002 59.254 58.200 0.087 0.000 0.983 326 S CB -0.346 62.892 63.200 0.062 0.000 0.803 326 S HN 0.403 nan 8.310 nan 0.000 0.480 327 I N 0.698 121.355 120.570 0.145 0.000 2.614 327 I HA 0.039 4.210 4.170 0.001 0.000 0.258 327 I C 2.005 178.069 176.117 -0.089 0.000 1.189 327 I CA 0.853 62.231 61.300 0.129 0.000 1.462 327 I CB -1.157 37.074 38.000 0.385 0.000 1.092 327 I HN 0.470 nan 8.210 nan 0.000 0.442 328 G N -1.240 107.522 108.800 -0.063 0.000 2.273 328 G HA2 -0.186 3.774 3.960 0.001 0.000 0.162 328 G HA3 -0.186 3.774 3.960 0.001 0.000 0.162 328 G C 0.180 175.039 174.900 -0.068 0.000 1.006 328 G CA -0.657 44.252 45.100 -0.319 0.000 0.704 328 G HN 0.111 nan 8.290 nan 0.000 0.487 329 F N 3.427 123.633 119.950 0.425 0.000 2.420 329 F HA 0.499 5.027 4.527 0.001 0.000 0.352 329 F C -1.087 175.007 175.800 0.490 0.000 1.108 329 F CA -2.239 56.050 58.000 0.482 0.000 1.162 329 F CB 1.177 40.463 39.000 0.477 0.000 1.118 329 F HN -0.108 nan 8.300 nan 0.000 0.510 330 P HA 0.091 nan 4.420 nan 0.000 0.276 330 P C -0.644 176.718 177.300 0.104 0.000 1.252 330 P CA -0.472 62.816 63.100 0.313 0.000 0.802 330 P CB 1.532 33.370 31.700 0.230 0.000 1.035 331 L N 3.235 124.496 121.223 0.064 0.000 2.358 331 L HA 0.281 4.621 4.340 0.001 0.000 0.274 331 L C 0.284 177.087 176.870 -0.112 0.000 1.136 331 L CA -0.171 54.600 54.840 -0.115 0.000 0.970 331 L CB -0.752 41.359 42.059 0.086 0.000 1.314 331 L HN 0.551 nan 8.230 nan 0.000 0.427 332 R N 1.648 122.038 120.500 -0.184 0.000 2.687 332 R HA 0.310 4.651 4.340 0.001 0.000 0.265 332 R C -0.267 175.963 176.300 -0.116 0.000 1.048 332 R CA -0.816 55.222 56.100 -0.103 0.000 0.884 332 R CB 0.341 30.612 30.300 -0.048 0.000 1.258 332 R HN 0.332 nan 8.270 nan 0.000 0.469 333 N N 0.439 119.091 118.700 -0.080 0.000 2.708 333 N HA -0.255 4.486 4.740 0.001 0.000 0.251 333 N C -0.548 174.918 175.510 -0.072 0.000 1.123 333 N CA 1.414 54.426 53.050 -0.064 0.000 0.739 333 N CB -1.066 37.389 38.487 -0.053 0.000 1.113 333 N HN 0.942 nan 8.380 nan 0.000 0.561 334 N N -1.660 116.980 118.700 -0.102 0.000 2.741 334 N HA -0.210 4.531 4.740 0.001 0.000 0.250 334 N C 0.709 176.158 175.510 -0.102 0.000 1.115 334 N CA 1.083 54.079 53.050 -0.090 0.000 0.724 334 N CB -1.196 37.262 38.487 -0.048 0.000 1.090 334 N HN 0.617 nan 8.380 nan 0.000 0.558 335 I N -0.671 119.801 120.570 -0.163 0.000 2.208 335 I HA -0.354 3.816 4.170 0.001 0.000 0.245 335 I C 1.718 177.764 176.117 -0.119 0.000 1.097 335 I CA 1.503 62.725 61.300 -0.130 0.000 1.363 335 I CB -0.340 37.615 38.000 -0.074 0.000 1.051 335 I HN 0.347 nan 8.210 nan 0.000 0.413 336 Y N 0.314 120.576 120.300 -0.064 0.000 2.224 336 Y HA -0.249 4.301 4.550 0.000 0.000 0.289 336 Y C 2.836 178.698 175.900 -0.062 0.000 1.146 336 Y CA 0.999 59.048 58.100 -0.085 0.000 1.182 336 Y CB -0.763 37.792 38.460 0.158 0.000 0.983 336 Y HN 0.154 nan 8.280 nan 0.000 0.524 337 T N 0.027 114.642 114.554 0.102 0.000 2.821 337 T HA -0.181 4.170 4.350 0.001 0.000 0.267 337 T C 2.176 176.847 174.700 -0.050 0.000 1.046 337 T CA 1.065 63.181 62.100 0.027 0.000 1.139 337 T CB -0.445 68.405 68.868 -0.031 0.000 0.871 337 T HN 0.479 nan 8.240 nan 0.000 0.454 338 A N 1.267 124.044 122.820 -0.072 0.000 1.972 338 A HA 0.023 4.344 4.320 0.001 0.000 0.219 338 A C 2.243 179.730 177.584 -0.162 0.000 1.169 338 A CA 1.122 53.104 52.037 -0.092 0.000 0.635 338 A CB -0.743 18.215 19.000 -0.069 0.000 0.810 338 A HN 0.499 nan 8.150 nan 0.000 0.446 339 L N -2.245 118.819 121.223 -0.264 0.000 2.179 339 L HA -0.045 4.295 4.340 0.001 0.000 0.208 339 L C 2.430 179.200 176.870 -0.167 0.000 1.096 339 L CA 1.038 55.632 54.840 -0.412 0.000 0.779 339 L CB -0.575 40.903 42.059 -0.968 0.000 0.922 339 L HN 0.547 nan 8.230 nan 0.000 0.443 340 F N 1.213 120.973 119.950 -0.316 0.000 2.069 340 F HA -0.340 4.187 4.527 0.001 0.000 0.298 340 F C 2.551 178.090 175.800 -0.436 0.000 1.113 340 F CA 1.234 58.912 58.000 -0.536 0.000 1.214 340 F CB 0.096 38.702 39.000 -0.657 0.000 0.978 340 F HN 0.063 nan 8.300 nan 0.000 0.474 341 A N 0.444 123.216 122.820 -0.080 0.000 1.902 341 A HA -0.214 4.107 4.320 0.001 0.000 0.217 341 A C 1.954 179.404 177.584 -0.222 0.000 1.181 341 A CA 1.513 53.426 52.037 -0.208 0.000 0.623 341 A CB -1.194 17.784 19.000 -0.037 0.000 0.818 341 A HN 0.533 nan 8.150 nan 0.000 0.443 342 L N 0.130 121.257 121.223 -0.160 0.000 2.021 342 L HA -0.216 4.124 4.340 0.001 0.000 0.215 342 L C 2.588 179.376 176.870 -0.136 0.000 1.074 342 L CA 2.892 57.629 54.840 -0.171 0.000 0.760 342 L CB -0.867 40.996 42.059 -0.326 0.000 0.889 342 L HN 0.373 nan 8.230 nan 0.000 0.433 343 S N -1.096 114.539 115.700 -0.108 0.000 2.355 343 S HA -0.212 4.259 4.470 0.001 0.000 0.222 343 S C 2.220 176.688 174.600 -0.220 0.000 1.031 343 S CA 1.175 59.330 58.200 -0.074 0.000 0.993 343 S CB -0.387 62.862 63.200 0.082 0.000 0.859 343 S HN 0.533 nan 8.310 nan 0.000 0.453 344 R N 1.004 121.295 120.500 -0.347 0.000 2.235 344 R HA 0.167 4.507 4.340 0.001 0.000 0.213 344 R C 1.954 177.654 176.300 -1.000 0.000 1.059 344 R CA 1.004 56.715 56.100 -0.649 0.000 0.997 344 R CB -1.268 28.584 30.300 -0.746 0.000 0.884 344 R HN 0.344 nan 8.270 nan 0.000 0.462 345 V N 0.121 119.603 119.914 -0.720 0.000 2.453 345 V HA -0.275 3.846 4.120 0.001 0.000 0.252 345 V C 1.306 177.278 176.094 -0.203 0.000 1.068 345 V CA 2.590 64.701 62.300 -0.314 0.000 1.070 345 V CB -0.420 31.383 31.823 -0.035 0.000 0.664 345 V HN 0.529 nan 8.190 nan 0.000 0.461 346 T N -0.048 114.338 114.554 -0.280 0.000 2.701 346 T HA -0.075 4.275 4.350 0.001 0.000 0.263 346 T C 1.744 176.257 174.700 -0.312 0.000 1.040 346 T CA 1.481 63.428 62.100 -0.255 0.000 1.147 346 T CB -0.843 67.834 68.868 -0.318 0.000 0.865 346 T HN 0.650 nan 8.240 nan 0.000 0.426 347 G N 0.537 109.059 108.800 -0.463 0.000 2.446 347 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 347 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 347 G C 1.342 176.221 174.900 -0.034 0.000 1.168 347 G CA 0.613 45.520 45.100 -0.321 0.000 0.771 347 G HN 0.390 nan 8.290 nan 0.000 0.551 348 W N 1.084 122.220 121.300 -0.273 0.000 2.315 348 W HA -0.094 4.567 4.660 0.001 0.000 0.323 348 W C 2.895 178.754 176.519 -1.100 0.000 1.233 348 W CA 1.280 58.222 57.345 -0.671 0.000 1.267 348 W CB -1.244 27.919 29.460 -0.496 0.000 1.160 348 W HN 0.366 nan 8.180 nan 0.000 0.474 349 Q N -0.451 119.146 119.800 -0.338 0.000 2.084 349 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 349 Q C 2.420 178.385 176.000 -0.058 0.000 0.978 349 Q CA 1.808 57.508 55.803 -0.172 0.000 0.844 349 Q CB -0.670 28.068 28.738 -0.001 0.000 0.898 349 Q HN 0.201 nan 8.270 nan 0.000 0.426 350 A N 0.981 123.764 122.820 -0.060 0.000 1.902 350 A HA -0.224 4.097 4.320 0.001 0.000 0.217 350 A C 1.770 179.327 177.584 -0.045 0.000 1.181 350 A CA 1.403 53.431 52.037 -0.016 0.000 0.623 350 A CB -0.751 18.292 19.000 0.073 0.000 0.818 350 A HN 0.386 nan 8.150 nan 0.000 0.443 351 H N -1.647 117.409 119.070 -0.023 0.000 2.357 351 H HA -0.107 4.450 4.556 0.001 0.000 0.301 351 H C 1.942 177.361 175.328 0.152 0.000 1.082 351 H CA 1.767 57.835 56.048 0.034 0.000 1.342 351 H CB -0.304 29.479 29.762 0.035 0.000 1.389 351 H HN 0.538 nan 8.280 nan 0.000 0.511 352 F N 0.728 120.801 119.950 0.205 0.000 2.146 352 F HA -0.104 4.423 4.527 0.001 0.000 0.298 352 F C 2.673 178.499 175.800 0.043 0.000 1.096 352 F CA 0.317 58.390 58.000 0.120 0.000 1.275 352 F CB -1.131 38.009 39.000 0.234 0.000 1.008 352 F HN 0.055 nan 8.300 nan 0.000 0.480 353 I N -0.028 120.735 120.570 0.323 0.000 2.179 353 I HA -0.277 3.893 4.170 0.001 0.000 0.242 353 I C 2.535 178.695 176.117 0.071 0.000 1.088 353 I CA 1.560 63.000 61.300 0.234 0.000 1.357 353 I CB -0.435 37.697 38.000 0.220 0.000 1.051 353 I HN 0.162 nan 8.210 nan 0.000 0.409 354 E N 0.176 120.402 120.200 0.044 0.000 2.110 354 E HA -0.286 4.065 4.350 0.001 0.000 0.193 354 E C 2.192 178.709 176.600 -0.140 0.000 0.988 354 E CA 1.369 57.744 56.400 -0.042 0.000 0.804 354 E CB -0.098 29.561 29.700 -0.068 0.000 0.745 354 E HN 0.522 nan 8.360 nan 0.000 0.458 355 Y N 0.194 120.382 120.300 -0.187 0.000 2.130 355 Y HA -0.193 4.357 4.550 0.001 0.000 0.287 355 Y C 2.162 177.902 175.900 -0.266 0.000 1.124 355 Y CA 1.564 59.512 58.100 -0.253 0.000 1.118 355 Y CB -0.190 38.173 38.460 -0.161 0.000 0.994 355 Y HN -0.119 nan 8.280 nan 0.000 0.497 356 V N 0.653 120.429 119.914 -0.229 0.000 2.295 356 V HA -0.291 3.829 4.120 0.001 0.000 0.246 356 V C 2.114 178.029 176.094 -0.299 0.000 1.049 356 V CA 2.344 64.390 62.300 -0.423 0.000 1.024 356 V CB -0.601 30.649 31.823 -0.955 0.000 0.648 356 V HN 0.431 nan 8.190 nan 0.000 0.447 357 E N -0.453 119.640 120.200 -0.179 0.000 2.110 357 E HA -0.199 4.151 4.350 0.001 0.000 0.193 357 E C 1.910 178.473 176.600 -0.062 0.000 0.988 357 E CA 1.440 57.799 56.400 -0.070 0.000 0.804 357 E CB 0.030 29.733 29.700 0.006 0.000 0.745 357 E HN 0.686 nan 8.360 nan 0.000 0.458 358 E N -0.995 119.147 120.200 -0.097 0.000 2.571 358 E HA 0.018 4.368 4.350 0.001 0.000 0.222 358 E C 0.504 177.089 176.600 -0.025 0.000 0.904 358 E CA 0.075 56.487 56.400 0.021 0.000 1.157 358 E CB 0.787 30.627 29.700 0.234 0.000 1.158 358 E HN 0.185 nan 8.360 nan 0.000 0.540 359 Q N 0.591 120.201 119.800 -0.318 0.000 2.052 359 Q HA 0.141 4.482 4.340 0.001 0.000 0.250 359 Q C -0.253 175.320 176.000 -0.711 0.000 0.851 359 Q CA -0.321 55.237 55.803 -0.408 0.000 1.029 359 Q CB 0.039 28.442 28.738 -0.560 0.000 1.274 359 Q HN -0.132 nan 8.270 nan 0.000 0.411 360 Q N 2.584 122.039 119.800 -0.575 0.000 2.269 360 Q HA 0.096 4.436 4.340 0.001 0.000 0.300 360 Q C -1.047 174.756 176.000 -0.329 0.000 1.070 360 Q CA 1.123 56.598 55.803 -0.547 0.000 0.957 360 Q CB 0.528 29.085 28.738 -0.301 0.000 1.131 360 Q HN 0.451 nan 8.270 nan 0.000 0.377 361 R N 3.826 124.202 120.500 -0.207 0.000 2.561 361 R HA 0.311 4.651 4.340 0.001 0.000 0.266 361 R C -1.494 174.865 176.300 0.097 0.000 1.091 361 R CA -1.032 55.053 56.100 -0.025 0.000 0.927 361 R CB 0.764 31.055 30.300 -0.015 0.000 1.240 361 R HN 0.708 nan 8.270 nan 0.000 0.449 362 L N 4.845 126.094 121.223 0.044 0.000 2.615 362 L HA 0.093 4.433 4.340 0.001 0.000 0.284 362 L C -0.657 176.234 176.870 0.036 0.000 1.237 362 L CA 1.105 55.965 54.840 0.034 0.000 0.905 362 L CB 0.187 42.252 42.059 0.009 0.000 1.149 362 L HN 0.491 nan 8.230 nan 0.000 0.499 363 I N 6.686 127.260 120.570 0.006 0.000 2.312 363 I HA 0.399 4.569 4.170 0.001 0.000 0.291 363 I C 0.259 176.360 176.117 -0.027 0.000 1.031 363 I CA -0.333 60.955 61.300 -0.020 0.000 1.293 363 I CB 0.431 38.382 38.000 -0.081 0.000 1.403 363 I HN 0.530 nan 8.210 nan 0.000 0.484 364 R N 7.987 128.478 120.500 -0.016 0.000 3.190 364 R HA 0.345 4.685 4.340 0.001 0.000 0.244 364 R C -2.632 173.662 176.300 -0.009 0.000 1.788 364 R CA -1.082 55.009 56.100 -0.015 0.000 1.160 364 R CB 0.792 31.086 30.300 -0.010 0.000 1.494 364 R HN 0.478 nan 8.270 nan 0.000 0.499 365 P HA 0.545 nan 4.420 nan 0.000 0.323 365 P C -0.550 176.749 177.300 -0.002 0.000 1.309 365 P CA -0.580 62.516 63.100 -0.006 0.000 0.739 365 P CB 1.034 32.728 31.700 -0.010 0.000 1.454 366 R N -2.059 118.442 120.500 0.003 0.000 2.930 366 R HA 0.842 5.183 4.340 0.001 0.000 0.257 366 R C -0.684 175.625 176.300 0.014 0.000 1.107 366 R CA -0.881 55.224 56.100 0.009 0.000 0.999 366 R CB 1.325 31.632 30.300 0.012 0.000 1.209 366 R HN 0.713 nan 8.270 nan 0.000 0.486 367 A N 0.328 123.164 122.820 0.026 0.000 2.469 367 A HA 0.648 4.968 4.320 0.001 0.000 0.299 367 A C -0.922 176.694 177.584 0.054 0.000 1.098 367 A CA -0.655 51.404 52.037 0.036 0.000 0.737 367 A CB 1.661 20.688 19.000 0.044 0.000 1.312 367 A HN 0.269 nan 8.150 nan 0.000 0.414 368 V N 1.423 121.367 119.914 0.051 0.000 2.432 368 V HA 0.200 4.320 4.120 0.001 0.000 0.275 368 V C -0.492 175.660 176.094 0.097 0.000 1.043 368 V CA -0.167 62.172 62.300 0.064 0.000 0.925 368 V CB 0.848 32.690 31.823 0.031 0.000 0.985 368 V HN 0.763 nan 8.190 nan 0.000 0.466 369 Y N 5.354 125.653 120.300 -0.002 0.000 2.365 369 Y HA 0.438 4.988 4.550 0.001 0.000 0.340 369 Y C 0.780 176.679 175.900 -0.001 0.000 1.016 369 Y CA -0.220 57.879 58.100 -0.001 0.000 1.196 369 Y CB 1.416 39.876 38.460 -0.000 0.000 1.167 369 Y HN 0.479 nan 8.280 nan 0.000 0.509 370 V N 3.413 122.967 119.914 -0.600 0.000 3.078 370 V HA 0.579 4.700 4.120 0.001 0.000 0.344 370 V C 0.663 176.365 176.094 -0.654 0.000 1.409 370 V CA 0.340 62.356 62.300 -0.474 0.000 1.146 370 V CB -0.297 31.393 31.823 -0.222 0.000 1.126 370 V HN 0.857 nan 8.190 nan 0.000 0.513 371 G N 0.954 108.917 108.800 -1.396 0.000 2.531 371 G HA2 0.621 4.581 3.960 0.001 0.000 0.281 371 G HA3 0.621 4.581 3.960 0.001 0.000 0.281 371 G C -2.695 172.037 174.900 -0.280 0.000 1.382 371 G CA -1.612 43.058 45.100 -0.718 0.000 1.045 371 G HN 0.385 nan 8.290 nan 0.000 0.533 372 P HA 0.326 nan 4.420 nan 0.000 0.266 372 P C 0.155 177.581 177.300 0.211 0.000 1.195 372 P CA 0.004 63.163 63.100 0.098 0.000 0.768 372 P CB 0.644 32.401 31.700 0.095 0.000 0.838 373 A N 2.391 125.292 122.820 0.134 0.000 2.366 373 A HA 0.069 4.389 4.320 0.001 0.000 0.250 373 A C 0.484 178.123 177.584 0.091 0.000 1.099 373 A CA -0.400 51.713 52.037 0.127 0.000 0.794 373 A CB -0.253 18.792 19.000 0.075 0.000 1.056 373 A HN 0.641 nan 8.150 nan 0.000 0.499 374 E N 0.101 120.338 120.200 0.062 0.000 2.529 374 E HA 0.141 4.491 4.350 0.001 0.000 0.259 374 E C -0.015 176.607 176.600 0.038 0.000 0.966 374 E CA 0.358 56.781 56.400 0.038 0.000 0.937 374 E CB 0.195 29.907 29.700 0.021 0.000 0.923 374 E HN 0.581 nan 8.360 nan 0.000 0.468 375 R N 3.003 123.527 120.500 0.040 0.000 2.707 375 R HA 0.379 4.719 4.340 0.001 0.000 0.272 375 R C -1.106 175.222 176.300 0.046 0.000 1.011 375 R CA -1.177 54.945 56.100 0.035 0.000 0.893 375 R CB 0.971 31.289 30.300 0.030 0.000 1.233 375 R HN 0.273 nan 8.270 nan 0.000 0.464 376 K N 1.737 122.161 120.400 0.040 0.000 2.218 376 K HA 0.077 4.397 4.320 0.001 0.000 0.276 376 K C -1.009 175.638 176.600 0.079 0.000 1.022 376 K CA -0.499 55.825 56.287 0.062 0.000 0.946 376 K CB 0.598 33.124 32.500 0.043 0.000 1.000 376 K HN 0.624 nan 8.250 nan 0.000 0.468 377 Y N 3.495 123.796 120.300 0.002 0.000 2.526 377 Y HA 0.141 4.691 4.550 0.001 0.000 0.330 377 Y C -0.795 175.106 175.900 0.002 0.000 1.156 377 Y CA 0.035 58.136 58.100 0.002 0.000 1.419 377 Y CB 0.714 39.174 38.460 -0.000 0.000 1.250 377 Y HN 0.195 nan 8.280 nan 0.000 0.540 378 V N 9.310 128.902 119.914 -0.537 0.000 2.384 378 V HA 0.336 4.457 4.120 0.001 0.000 0.287 378 V C -2.122 173.678 176.094 -0.490 0.000 1.020 378 V CA -2.115 59.984 62.300 -0.335 0.000 0.850 378 V CB 1.423 33.108 31.823 -0.230 0.000 0.987 378 V HN 0.740 nan 8.190 nan 0.000 0.436 379 P HA 0.241 nan 4.420 nan 0.000 0.272 379 P C 1.047 178.314 177.300 -0.056 0.000 1.223 379 P CA -0.120 62.990 63.100 0.018 0.000 0.784 379 P CB 0.975 32.733 31.700 0.095 0.000 0.923 380 I N 1.593 122.161 120.570 -0.003 0.000 2.361 380 I HA -0.266 3.905 4.170 0.001 0.000 0.251 380 I C 1.835 177.941 176.117 -0.019 0.000 1.133 380 I CA 1.475 62.761 61.300 -0.023 0.000 1.413 380 I CB -0.253 37.757 38.000 0.015 0.000 1.073 380 I HN 0.359 nan 8.210 nan 0.000 0.424 381 A N 0.198 123.017 122.820 -0.003 0.000 1.978 381 A HA -0.242 4.078 4.320 0.001 0.000 0.220 381 A C 1.920 179.496 177.584 -0.013 0.000 1.170 381 A CA 1.884 53.919 52.037 -0.003 0.000 0.636 381 A CB -0.508 18.496 19.000 0.006 0.000 0.810 381 A HN 0.604 nan 8.150 nan 0.000 0.448 382 E N -0.846 119.340 120.200 -0.023 0.000 2.444 382 E HA 0.127 4.477 4.350 0.001 0.000 0.191 382 E C 0.602 177.177 176.600 -0.043 0.000 1.041 382 E CA -0.308 56.075 56.400 -0.029 0.000 0.883 382 E CB 0.342 30.026 29.700 -0.026 0.000 1.024 382 E HN 0.497 nan 8.360 nan 0.000 0.470 383 R N 0.000 120.470 120.500 -0.050 0.000 2.786 383 R HA 0.000 4.340 4.340 0.001 0.000 0.208 383 R CA 0.000 56.066 56.100 -0.058 0.000 0.921 383 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535