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 3cr7_1_D DATA FIRST_RESID 23 DATA SEQUENCE QRGLTIWLTG LSASGKSTLA VELEHQLVRD RRVHAYRLDG DNIRFGLNKD DATA SEQUENCE LGFSEADRNE NIRRIAEVAK LFADSNSIAI TSFISPYRKD RDTARQLHEV DATA SEQUENCE AXXXEETGLP FVEVYVDVPV EVAEQRDPKG LYKKAREGVI KEFTGISAPY DATA SEQUENCE EAPANPEVHV KNYELPVQDA VKQIIDYLDT KGYLPA 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.028 176.000 0.046 0.000 1.003 23 Q CA 0.000 55.828 55.803 0.043 0.000 1.022 23 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 24 R N 0.166 120.699 120.500 0.055 0.000 2.664 24 R HA 0.762 5.102 4.340 -0.000 0.000 0.286 24 R C 0.268 176.597 176.300 0.048 0.000 0.967 24 R CA -0.091 56.039 56.100 0.051 0.000 0.933 24 R CB 1.776 32.106 30.300 0.050 0.000 1.146 24 R HN 0.554 nan 8.270 nan 0.000 0.468 25 G N 0.964 109.795 108.800 0.050 0.000 2.671 25 G HA2 0.704 4.664 3.960 -0.000 0.000 0.275 25 G HA3 0.704 4.664 3.960 -0.000 0.000 0.275 25 G C -0.631 174.278 174.900 0.016 0.000 1.368 25 G CA -0.664 44.465 45.100 0.049 0.000 1.044 25 G HN 0.522 nan 8.290 nan 0.000 0.543 26 L N -4.348 116.888 121.223 0.022 0.000 2.892 26 L HA 0.790 5.129 4.340 -0.000 0.000 0.269 26 L C -0.801 176.105 176.870 0.060 0.000 1.058 26 L CA -1.004 53.830 54.840 -0.010 0.000 0.923 26 L CB 1.621 43.535 42.059 -0.242 0.000 1.518 26 L HN 0.409 nan 8.230 nan 0.000 0.402 27 T N 1.541 116.122 114.554 0.044 0.000 2.779 27 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 27 T C -0.335 174.299 174.700 -0.110 0.000 0.987 27 T CA -0.067 62.057 62.100 0.040 0.000 0.966 27 T CB 0.947 69.876 68.868 0.101 0.000 0.933 27 T HN 0.446 nan 8.240 nan 0.000 0.442 28 I N 3.209 123.742 120.570 -0.063 0.000 2.307 28 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 28 I C -0.351 175.712 176.117 -0.090 0.000 1.021 28 I CA -0.615 60.627 61.300 -0.097 0.000 1.224 28 I CB 0.761 38.732 38.000 -0.047 0.000 1.376 28 I HN 0.510 nan 8.210 nan 0.000 0.470 29 W N 9.006 130.078 121.300 -0.380 0.000 2.288 29 W HA 0.432 5.092 4.660 -0.000 0.000 0.325 29 W C -1.312 175.124 176.519 -0.138 0.000 1.019 29 W CA -0.756 56.424 57.345 -0.275 0.000 1.403 29 W CB 0.900 30.053 29.460 -0.511 0.000 1.226 29 W HN 0.351 nan 8.180 nan 0.000 0.391 30 L N 5.457 126.559 121.223 -0.201 0.000 2.349 30 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 30 L C 0.725 177.592 176.870 -0.005 0.000 1.115 30 L CA 0.318 55.109 54.840 -0.081 0.000 0.820 30 L CB 1.277 43.254 42.059 -0.136 0.000 1.135 30 L HN 0.242 nan 8.230 nan 0.000 0.445 31 T N 1.508 116.161 114.554 0.165 0.000 2.923 31 T HA 0.819 5.169 4.350 -0.000 0.000 0.311 31 T C -0.630 174.241 174.700 0.284 0.000 1.183 31 T CA 0.035 62.300 62.100 0.275 0.000 1.020 31 T CB 1.788 70.909 68.868 0.422 0.000 1.165 31 T HN 0.982 nan 8.240 nan 0.000 0.482 32 G N 2.281 111.191 108.800 0.184 0.000 2.350 32 G HA2 0.347 4.307 3.960 -0.000 0.000 0.304 32 G HA3 0.347 4.307 3.960 -0.000 0.000 0.304 32 G C -1.285 173.393 174.900 -0.370 0.000 1.421 32 G CA -0.862 44.157 45.100 -0.135 0.000 0.934 32 G HN 0.898 nan 8.290 nan 0.000 0.632 33 L N 0.442 121.351 121.223 -0.523 0.000 2.473 33 L HA 0.316 4.656 4.340 -0.000 0.000 0.280 33 L C 1.654 178.444 176.870 -0.133 0.000 1.266 33 L CA 0.174 54.814 54.840 -0.333 0.000 0.824 33 L CB 0.403 42.351 42.059 -0.185 0.000 1.091 33 L HN 0.642 nan 8.230 nan 0.000 0.534 34 S N 0.910 116.571 115.700 -0.066 0.000 2.537 34 S HA 0.327 4.797 4.470 -0.000 0.000 0.286 34 S C 0.733 175.466 174.600 0.223 0.000 1.299 34 S CA 0.048 58.272 58.200 0.040 0.000 1.067 34 S CB 0.208 63.391 63.200 -0.029 0.000 0.864 34 S HN 1.036 nan 8.310 nan 0.000 0.494 35 A N 2.990 125.879 122.820 0.114 0.000 2.945 35 A HA -0.170 4.150 4.320 -0.000 0.000 0.251 35 A C 1.566 179.144 177.584 -0.009 0.000 1.355 35 A CA 1.291 53.373 52.037 0.075 0.000 0.905 35 A CB -2.842 16.241 19.000 0.138 0.000 1.104 35 A HN 1.777 nan 8.150 nan 0.000 0.733 36 S N -1.731 113.943 115.700 -0.044 0.000 2.436 36 S HA 0.392 4.862 4.470 -0.000 0.000 0.228 36 S C 2.075 176.632 174.600 -0.072 0.000 1.014 36 S CA 1.394 59.537 58.200 -0.094 0.000 0.950 36 S CB 0.093 63.210 63.200 -0.138 0.000 0.784 36 S HN 2.551 nan 8.310 nan 0.000 0.504 37 G N 1.201 109.966 108.800 -0.059 0.000 2.155 37 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.135 37 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.135 37 G C 0.508 175.368 174.900 -0.066 0.000 1.023 37 G CA 0.080 45.148 45.100 -0.052 0.000 0.688 37 G HN 0.461 nan 8.290 nan 0.000 0.499 38 K N 0.899 121.249 120.400 -0.083 0.000 2.002 38 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 38 K C 2.843 179.369 176.600 -0.124 0.000 1.048 38 K CA 1.933 58.157 56.287 -0.105 0.000 0.930 38 K CB -0.348 32.074 32.500 -0.130 0.000 0.714 38 K HN 0.512 nan 8.250 nan 0.000 0.438 39 S N 1.198 116.817 115.700 -0.136 0.000 2.359 39 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 39 S C 2.188 176.725 174.600 -0.105 0.000 1.035 39 S CA 1.887 60.001 58.200 -0.143 0.000 1.018 39 S CB -1.079 62.039 63.200 -0.137 0.000 0.876 39 S HN 0.212 nan 8.310 nan 0.000 0.448 40 T N 3.332 117.838 114.554 -0.079 0.000 2.665 40 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 40 T C 1.724 176.392 174.700 -0.054 0.000 1.035 40 T CA 1.694 63.759 62.100 -0.059 0.000 1.151 40 T CB -0.612 68.230 68.868 -0.044 0.000 0.862 40 T HN 0.327 nan 8.240 nan 0.000 0.438 41 L N 0.425 121.614 121.223 -0.058 0.000 2.109 41 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 41 L C 3.078 179.916 176.870 -0.054 0.000 1.086 41 L CA 0.962 55.774 54.840 -0.046 0.000 0.760 41 L CB -0.727 41.306 42.059 -0.043 0.000 0.910 41 L HN 0.244 nan 8.230 nan 0.000 0.437 42 A N 0.050 122.818 122.820 -0.086 0.000 1.902 42 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 42 A C 2.336 179.868 177.584 -0.087 0.000 1.181 42 A CA 1.626 53.600 52.037 -0.104 0.000 0.623 42 A CB -0.714 18.189 19.000 -0.162 0.000 0.818 42 A HN 0.177 nan 8.150 nan 0.000 0.443 43 V N -0.094 119.770 119.914 -0.083 0.000 2.261 43 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 43 V C 2.631 178.718 176.094 -0.011 0.000 1.047 43 V CA 2.335 64.597 62.300 -0.062 0.000 1.015 43 V CB -0.756 31.025 31.823 -0.071 0.000 0.642 43 V HN 0.590 nan 8.190 nan 0.000 0.446 44 E N 0.284 120.478 120.200 -0.009 0.000 2.031 44 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 44 E C 1.979 178.601 176.600 0.037 0.000 0.994 44 E CA 1.387 57.803 56.400 0.026 0.000 0.800 44 E CB -0.670 29.036 29.700 0.009 0.000 0.752 44 E HN 0.372 nan 8.360 nan 0.000 0.447 45 L N 1.400 122.627 121.223 0.007 0.000 1.990 45 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 45 L C 2.374 179.252 176.870 0.013 0.000 1.072 45 L CA 2.573 57.417 54.840 0.006 0.000 0.755 45 L CB -0.752 41.301 42.059 -0.010 0.000 0.889 45 L HN 0.319 nan 8.230 nan 0.000 0.432 46 E N -1.776 118.427 120.200 0.005 0.000 2.070 46 E HA -0.353 3.997 4.350 -0.000 0.000 0.197 46 E C 2.231 178.866 176.600 0.058 0.000 1.004 46 E CA 1.658 58.066 56.400 0.014 0.000 0.805 46 E CB -0.213 29.477 29.700 -0.016 0.000 0.744 46 E HN 0.717 nan 8.360 nan 0.000 0.451 47 H N 0.365 119.423 119.070 -0.021 0.000 2.326 47 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 47 H C 2.110 177.437 175.328 -0.001 0.000 1.081 47 H CA 2.112 58.153 56.048 -0.010 0.000 1.334 47 H CB -0.083 29.670 29.762 -0.014 0.000 1.385 47 H HN 0.164 nan 8.280 nan 0.000 0.504 48 Q N -0.435 119.346 119.800 -0.031 0.000 2.234 48 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 48 Q C 2.263 178.216 176.000 -0.078 0.000 0.980 48 Q CA 1.379 57.136 55.803 -0.077 0.000 0.869 48 Q CB 0.006 28.738 28.738 -0.009 0.000 0.912 48 Q HN 0.488 nan 8.270 nan 0.000 0.436 49 L N -1.050 120.147 121.223 -0.044 0.000 2.209 49 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 49 L C 1.972 178.824 176.870 -0.029 0.000 1.094 49 L CA 0.427 55.256 54.840 -0.018 0.000 0.790 49 L CB 0.117 42.182 42.059 0.010 0.000 0.932 49 L HN 0.103 nan 8.230 nan 0.000 0.447 50 V N -0.424 119.459 119.914 -0.052 0.000 2.535 50 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 50 V C 2.482 178.518 176.094 -0.097 0.000 1.045 50 V CA 1.274 63.548 62.300 -0.044 0.000 1.058 50 V CB -0.383 31.436 31.823 -0.006 0.000 0.689 50 V HN 0.425 nan 8.190 nan 0.000 0.461 51 R N 1.064 121.433 120.500 -0.218 0.000 2.082 51 R HA -0.167 4.173 4.340 -0.000 0.000 0.228 51 R C 1.729 177.958 176.300 -0.119 0.000 1.140 51 R CA 2.404 58.361 56.100 -0.238 0.000 0.920 51 R CB -0.411 29.626 30.300 -0.438 0.000 0.828 51 R HN 0.427 nan 8.270 nan 0.000 0.430 52 D N -0.418 119.921 120.400 -0.102 0.000 2.355 52 D HA -0.010 4.630 4.640 -0.000 0.000 0.218 52 D C 0.793 177.075 176.300 -0.029 0.000 1.004 52 D CA 0.537 54.505 54.000 -0.054 0.000 0.880 52 D CB 0.360 41.135 40.800 -0.042 0.000 0.911 52 D HN 0.231 nan 8.370 nan 0.000 0.528 53 R N -0.715 119.769 120.500 -0.026 0.000 2.549 53 R HA 0.245 4.584 4.340 -0.000 0.000 0.361 53 R C 0.514 176.816 176.300 0.002 0.000 0.969 53 R CA 0.056 56.154 56.100 -0.005 0.000 1.158 53 R CB -0.610 29.694 30.300 0.008 0.000 1.456 53 R HN 0.017 nan 8.270 nan 0.000 0.540 54 R N 0.650 121.146 120.500 -0.006 0.000 3.158 54 R HA -0.139 4.201 4.340 -0.000 0.000 0.244 54 R C -0.448 175.863 176.300 0.019 0.000 0.900 54 R CA 1.166 57.269 56.100 0.005 0.000 0.618 54 R CB -3.169 nan 30.300 nan 0.000 1.061 54 R HN 0.086 nan 8.270 nan 0.000 0.471 55 V N -0.148 119.780 119.914 0.024 0.000 2.760 55 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 55 V C 0.753 176.879 176.094 0.053 0.000 1.077 55 V CA 0.014 62.338 62.300 0.040 0.000 0.910 55 V CB 1.870 33.719 31.823 0.044 0.000 1.008 55 V HN 1.477 nan 8.190 nan 0.000 0.424 56 H N 3.301 122.412 119.070 0.069 0.000 2.975 56 H HA 0.777 5.333 4.556 -0.000 0.000 0.303 56 H C 0.156 175.546 175.328 0.103 0.000 1.023 56 H CA 0.403 56.507 56.048 0.093 0.000 1.473 56 H CB 0.619 30.447 29.762 0.110 0.000 1.498 56 H HN 1.452 nan 8.280 nan 0.000 0.549 57 A N 2.691 125.572 122.820 0.102 0.000 2.423 57 A HA 0.714 5.034 4.320 -0.000 0.000 0.304 57 A C -1.201 176.458 177.584 0.125 0.000 1.104 57 A CA -0.715 51.374 52.037 0.087 0.000 0.757 57 A CB 1.463 20.489 19.000 0.043 0.000 1.313 57 A HN 1.199 nan 8.150 nan 0.000 0.423 58 Y N 0.243 120.459 120.300 -0.141 0.000 2.442 58 Y HA 0.551 5.100 4.550 -0.000 0.000 0.330 58 Y C -0.264 175.473 175.900 -0.272 0.000 1.100 58 Y CA -0.462 57.483 58.100 -0.259 0.000 1.034 58 Y CB 1.524 39.659 38.460 -0.543 0.000 1.285 58 Y HN 0.805 nan 8.280 nan 0.000 0.440 59 R N 5.245 125.213 120.500 -0.886 0.000 2.308 59 R HA 0.569 4.909 4.340 -0.000 0.000 0.305 59 R C -1.423 174.466 176.300 -0.684 0.000 1.053 59 R CA -0.299 55.422 56.100 -0.631 0.000 0.957 59 R CB 0.702 30.720 30.300 -0.470 0.000 1.022 59 R HN 0.615 nan 8.270 nan 0.000 0.461 60 L N 4.441 125.460 121.223 -0.341 0.000 2.319 60 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 60 L C -0.876 175.879 176.870 -0.193 0.000 1.005 60 L CA -0.635 54.131 54.840 -0.123 0.000 0.828 60 L CB 1.424 43.543 42.059 0.100 0.000 1.227 60 L HN 0.765 nan 8.230 nan 0.000 0.415 61 D N 1.348 121.621 120.400 -0.211 0.000 2.626 61 D HA 0.305 4.945 4.640 -0.000 0.000 0.278 61 D C 0.926 177.129 176.300 -0.161 0.000 1.211 61 D CA -0.323 53.339 54.000 -0.562 0.000 0.903 61 D CB 0.974 41.474 40.800 -0.500 0.000 1.408 61 D HN 0.301 nan 8.370 nan 0.000 0.454 62 G N -0.193 108.483 108.800 -0.206 0.000 2.556 62 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.220 62 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.220 62 G C 0.944 175.866 174.900 0.035 0.000 1.156 62 G CA 1.469 46.584 45.100 0.024 0.000 0.766 62 G HN 0.591 nan 8.290 nan 0.000 0.583 63 D N -0.096 120.319 120.400 0.026 0.000 2.158 63 D HA -0.105 4.534 4.640 -0.000 0.000 0.197 63 D C 2.328 178.701 176.300 0.122 0.000 0.995 63 D CA 1.020 55.081 54.000 0.101 0.000 0.846 63 D CB -0.072 40.747 40.800 0.031 0.000 0.941 63 D HN 0.222 nan 8.370 nan 0.000 0.456 64 N N -0.758 117.986 118.700 0.073 0.000 2.336 64 N HA 0.105 4.845 4.740 -0.000 0.000 0.177 64 N C 1.461 177.057 175.510 0.145 0.000 1.018 64 N CA 0.564 53.676 53.050 0.104 0.000 0.878 64 N CB 0.333 38.857 38.487 0.062 0.000 0.997 64 N HN 0.205 nan 8.380 nan 0.000 0.433 65 I N -0.748 119.906 120.570 0.139 0.000 4.032 65 I HA 0.107 4.277 4.170 -0.000 0.000 0.313 65 I C 2.454 178.587 176.117 0.025 0.000 1.272 65 I CA 0.206 61.579 61.300 0.122 0.000 1.307 65 I CB 0.084 38.191 38.000 0.179 0.000 1.155 65 I HN -0.006 nan 8.210 nan 0.000 0.431 66 R N 1.134 121.591 120.500 -0.072 0.000 2.115 66 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 66 R C 1.372 177.348 176.300 -0.539 0.000 1.111 66 R CA 1.544 57.420 56.100 -0.373 0.000 0.976 66 R CB -1.466 28.462 30.300 -0.620 0.000 0.870 66 R HN 0.405 nan 8.270 nan 0.000 0.445 67 F N -1.038 118.950 119.950 0.062 0.000 2.654 67 F HA 0.436 4.963 4.527 -0.000 0.000 0.303 67 F C 1.709 177.539 175.800 0.049 0.000 1.099 67 F CA -0.304 57.725 58.000 0.049 0.000 1.270 67 F CB 1.069 40.093 39.000 0.041 0.000 1.024 67 F HN 0.383 nan 8.300 nan 0.000 0.548 68 G N 0.042 108.937 108.800 0.159 0.000 2.930 68 G HA2 0.107 4.066 3.960 -0.000 0.000 0.209 68 G HA3 0.107 4.066 3.960 -0.000 0.000 0.209 68 G C 1.153 176.102 174.900 0.082 0.000 2.018 68 G CA -0.221 44.954 45.100 0.125 0.000 0.751 68 G HN 0.060 nan 8.290 nan 0.000 0.770 69 L N 0.402 121.670 121.223 0.074 0.000 2.034 69 L HA -0.136 4.204 4.340 -0.000 0.000 0.217 69 L C 0.933 177.821 176.870 0.029 0.000 1.077 69 L CA 1.599 56.471 54.840 0.053 0.000 0.769 69 L CB -0.161 41.935 42.059 0.062 0.000 0.890 69 L HN 0.238 nan 8.230 nan 0.000 0.435 70 N N -0.411 118.294 118.700 0.009 0.000 2.458 70 N HA 0.040 4.780 4.740 -0.000 0.000 0.274 70 N C 0.810 176.297 175.510 -0.038 0.000 1.242 70 N CA 0.054 53.091 53.050 -0.020 0.000 0.904 70 N CB 0.373 38.832 38.487 -0.046 0.000 1.206 70 N HN 0.452 nan 8.380 nan 0.000 0.510 71 K N -0.614 119.784 120.400 -0.002 0.000 2.418 71 K HA 0.012 4.331 4.320 -0.000 0.000 0.195 71 K C 0.684 177.299 176.600 0.025 0.000 1.035 71 K CA 0.755 57.052 56.287 0.016 0.000 1.003 71 K CB 0.147 32.707 32.500 0.101 0.000 0.793 71 K HN 0.004 nan 8.250 nan 0.000 0.494 72 D N 1.243 121.653 120.400 0.017 0.000 2.349 72 D HA -0.046 4.593 4.640 -0.000 0.000 0.224 72 D C 0.273 176.576 176.300 0.005 0.000 1.029 72 D CA 0.108 54.118 54.000 0.016 0.000 0.879 72 D CB 0.036 40.845 40.800 0.015 0.000 0.906 72 D HN 0.223 nan 8.370 nan 0.000 0.528 73 L N 0.487 121.705 121.223 -0.008 0.000 2.325 73 L HA 0.584 4.923 4.340 -0.000 0.000 0.279 73 L C 1.085 177.948 176.870 -0.012 0.000 1.054 73 L CA -0.740 54.091 54.840 -0.014 0.000 0.804 73 L CB 1.911 43.954 42.059 -0.027 0.000 1.200 73 L HN -0.026 nan 8.230 nan 0.000 0.436 74 G N -0.048 108.749 108.800 -0.005 0.000 3.008 74 G HA2 0.516 4.476 3.960 -0.000 0.000 0.181 74 G HA3 0.516 4.476 3.960 -0.000 0.000 0.181 74 G C -0.146 174.755 174.900 0.003 0.000 1.309 74 G CA 0.104 45.206 45.100 0.003 0.000 1.009 74 G HN 0.440 nan 8.290 nan 0.000 0.584 75 F N 0.590 120.547 119.950 0.011 0.000 2.684 75 F HA 0.599 5.126 4.527 -0.000 0.000 0.298 75 F C 1.278 177.084 175.800 0.009 0.000 1.120 75 F CA -0.389 57.620 58.000 0.016 0.000 1.332 75 F CB -0.798 38.219 39.000 0.028 0.000 0.986 75 F HN 0.324 nan 8.300 nan 0.000 0.524 76 S N 0.463 116.163 115.700 -0.000 0.000 2.563 76 S HA 0.049 4.519 4.470 -0.000 0.000 0.284 76 S C 1.192 175.779 174.600 -0.023 0.000 1.331 76 S CA 0.084 58.277 58.200 -0.011 0.000 1.047 76 S CB 0.711 63.903 63.200 -0.014 0.000 0.859 76 S HN 0.710 nan 8.310 nan 0.000 0.514 77 E N 1.600 121.776 120.200 -0.039 0.000 2.118 77 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 77 E C 2.218 178.774 176.600 -0.074 0.000 0.992 77 E CA 1.229 57.585 56.400 -0.073 0.000 0.804 77 E CB -0.180 29.462 29.700 -0.096 0.000 0.741 77 E HN 0.739 nan 8.360 nan 0.000 0.458 78 A N 1.371 124.158 122.820 -0.055 0.000 1.930 78 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 78 A C 1.632 179.193 177.584 -0.039 0.000 1.175 78 A CA 1.569 53.576 52.037 -0.049 0.000 0.627 78 A CB -0.177 18.799 19.000 -0.039 0.000 0.815 78 A HN 0.083 nan 8.150 nan 0.000 0.443 79 D N -0.564 119.818 120.400 -0.030 0.000 2.149 79 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 79 D C 2.543 178.830 176.300 -0.023 0.000 0.972 79 D CA 1.689 55.675 54.000 -0.023 0.000 0.835 79 D CB -0.368 40.422 40.800 -0.016 0.000 0.966 79 D HN 0.446 nan 8.370 nan 0.000 0.476 80 R N 1.092 121.581 120.500 -0.020 0.000 2.091 80 R HA -0.143 4.196 4.340 -0.000 0.000 0.238 80 R C 2.027 178.322 176.300 -0.008 0.000 1.136 80 R CA 1.790 57.889 56.100 -0.003 0.000 0.959 80 R CB -1.712 28.595 30.300 0.012 0.000 0.856 80 R HN 0.202 nan 8.270 nan 0.000 0.437 81 N N 0.080 118.758 118.700 -0.036 0.000 2.058 81 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 81 N C 1.902 177.395 175.510 -0.029 0.000 1.037 81 N CA 1.709 54.736 53.050 -0.039 0.000 0.848 81 N CB -0.225 38.224 38.487 -0.063 0.000 1.021 81 N HN 0.664 nan 8.380 nan 0.000 0.422 82 E N 0.637 120.819 120.200 -0.031 0.000 2.110 82 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 82 E C 1.563 178.145 176.600 -0.029 0.000 0.988 82 E CA 1.143 57.526 56.400 -0.028 0.000 0.804 82 E CB -0.459 29.226 29.700 -0.026 0.000 0.745 82 E HN 0.359 nan 8.360 nan 0.000 0.458 83 N N -0.032 118.645 118.700 -0.038 0.000 2.025 83 N HA -0.165 4.575 4.740 -0.000 0.000 0.194 83 N C 1.733 177.189 175.510 -0.089 0.000 1.044 83 N CA 2.089 55.099 53.050 -0.067 0.000 0.851 83 N CB -0.358 38.087 38.487 -0.071 0.000 1.036 83 N HN 0.267 nan 8.380 nan 0.000 0.422 84 I N 0.113 120.654 120.570 -0.047 0.000 2.361 84 I HA -0.187 3.982 4.170 -0.000 0.000 0.251 84 I C 2.641 178.798 176.117 0.067 0.000 1.133 84 I CA 0.770 62.084 61.300 0.022 0.000 1.413 84 I CB -0.237 37.823 38.000 0.100 0.000 1.073 84 I HN 0.255 nan 8.210 nan 0.000 0.424 85 R N 0.851 121.361 120.500 0.015 0.000 2.090 85 R HA -0.080 4.260 4.340 -0.000 0.000 0.228 85 R C 2.387 178.700 176.300 0.023 0.000 1.110 85 R CA 1.019 57.123 56.100 0.008 0.000 0.973 85 R CB -0.021 30.267 30.300 -0.020 0.000 0.869 85 R HN 0.268 nan 8.270 nan 0.000 0.440 86 R N 0.256 120.763 120.500 0.011 0.000 2.075 86 R HA -0.043 4.296 4.340 -0.000 0.000 0.232 86 R C 2.399 178.732 176.300 0.056 0.000 1.126 86 R CA 1.496 57.608 56.100 0.021 0.000 0.963 86 R CB -0.419 29.884 30.300 0.004 0.000 0.858 86 R HN 0.248 nan 8.270 nan 0.000 0.435 87 I N 1.072 121.661 120.570 0.030 0.000 2.151 87 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 87 I C 2.634 178.899 176.117 0.246 0.000 1.080 87 I CA 1.598 62.928 61.300 0.050 0.000 1.339 87 I CB -0.426 37.458 38.000 -0.193 0.000 1.039 87 I HN 0.228 nan 8.210 nan 0.000 0.409 88 A N -0.083 122.932 122.820 0.325 0.000 1.930 88 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 88 A C 2.240 179.964 177.584 0.234 0.000 1.175 88 A CA 1.305 53.604 52.037 0.436 0.000 0.627 88 A CB -0.380 18.768 19.000 0.247 0.000 0.815 88 A HN 0.338 nan 8.150 nan 0.000 0.443 89 E N -0.263 120.003 120.200 0.109 0.000 2.077 89 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 89 E C 2.252 178.895 176.600 0.072 0.000 0.989 89 E CA 1.731 58.149 56.400 0.030 0.000 0.800 89 E CB -0.599 29.109 29.700 0.013 0.000 0.746 89 E HN 0.608 nan 8.360 nan 0.000 0.452 90 V N -0.633 119.370 119.914 0.148 0.000 2.951 90 V HA 0.127 4.247 4.120 -0.000 0.000 0.255 90 V C 2.108 178.423 176.094 0.369 0.000 1.088 90 V CA 1.419 63.844 62.300 0.208 0.000 1.109 90 V CB -0.073 31.889 31.823 0.231 0.000 0.724 90 V HN 0.130 nan 8.190 nan 0.000 0.471 91 A N 0.738 123.787 122.820 0.381 0.000 1.877 91 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 91 A C 2.360 180.211 177.584 0.445 0.000 1.186 91 A CA 2.239 54.561 52.037 0.475 0.000 0.620 91 A CB -0.722 18.636 19.000 0.596 0.000 0.822 91 A HN 0.626 nan 8.150 nan 0.000 0.443 92 K N -0.238 120.302 120.400 0.233 0.000 2.032 92 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 92 K C 1.945 178.589 176.600 0.072 0.000 1.048 92 K CA 1.624 57.906 56.287 -0.008 0.000 0.927 92 K CB -0.381 31.910 32.500 -0.348 0.000 0.712 92 K HN 0.491 nan 8.250 nan 0.000 0.441 93 L N -0.053 121.202 121.223 0.053 0.000 2.043 93 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 93 L C 2.434 179.274 176.870 -0.049 0.000 1.075 93 L CA 1.487 56.307 54.840 -0.033 0.000 0.752 93 L CB -0.531 41.468 42.059 -0.100 0.000 0.891 93 L HN 0.174 nan 8.230 nan 0.000 0.432 94 F N -0.127 119.865 119.950 0.069 0.000 2.134 94 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 94 F C 2.601 178.452 175.800 0.084 0.000 1.097 94 F CA 1.265 59.309 58.000 0.074 0.000 1.264 94 F CB -0.435 38.639 39.000 0.122 0.000 1.001 94 F HN 0.022 nan 8.300 nan 0.000 0.479 95 A N -0.498 122.503 122.820 0.301 0.000 1.933 95 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 95 A C 1.819 179.482 177.584 0.131 0.000 1.175 95 A CA 2.076 54.246 52.037 0.222 0.000 0.628 95 A CB -0.900 18.269 19.000 0.282 0.000 0.814 95 A HN 0.388 nan 8.150 nan 0.000 0.444 96 D N -0.142 120.311 120.400 0.088 0.000 2.183 96 D HA -0.125 4.514 4.640 -0.000 0.000 0.203 96 D C 1.987 178.301 176.300 0.022 0.000 0.969 96 D CA 1.551 55.573 54.000 0.038 0.000 0.842 96 D CB -0.128 40.674 40.800 0.003 0.000 0.957 96 D HN 0.408 nan 8.370 nan 0.000 0.484 97 S N -0.465 115.242 115.700 0.011 0.000 2.723 97 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 97 S C 0.372 174.994 174.600 0.037 0.000 0.967 97 S CA 0.155 58.349 58.200 -0.011 0.000 0.958 97 S CB -0.757 62.392 63.200 -0.084 0.000 0.778 97 S HN 0.254 nan 8.310 nan 0.000 0.537 98 N N 1.258 119.994 118.700 0.060 0.000 2.725 98 N HA -0.147 4.592 4.740 -0.000 0.000 0.251 98 N C -0.287 175.279 175.510 0.093 0.000 1.031 98 N CA 1.112 54.204 53.050 0.070 0.000 0.720 98 N CB -1.721 36.796 38.487 0.050 0.000 0.930 98 N HN 0.876 nan 8.380 nan 0.000 0.543 99 S N -1.654 114.128 115.700 0.137 0.000 2.745 99 S HA 0.801 5.271 4.470 -0.000 0.000 0.306 99 S C -0.093 174.602 174.600 0.158 0.000 1.137 99 S CA -1.044 57.253 58.200 0.162 0.000 0.900 99 S CB 2.199 65.547 63.200 0.246 0.000 1.176 99 S HN 0.139 nan 8.310 nan 0.000 0.520 100 I N 1.507 122.158 120.570 0.134 0.000 2.359 100 I HA 0.478 4.648 4.170 -0.000 0.000 0.284 100 I C 0.219 176.386 176.117 0.084 0.000 1.018 100 I CA -0.718 60.641 61.300 0.098 0.000 1.173 100 I CB 1.161 39.197 38.000 0.061 0.000 1.326 100 I HN 0.861 nan 8.210 nan 0.000 0.462 101 A N 8.141 131.028 122.820 0.111 0.000 2.366 101 A HA 0.679 4.998 4.320 -0.000 0.000 0.272 101 A C -0.280 177.308 177.584 0.008 0.000 1.135 101 A CA -0.099 51.975 52.037 0.062 0.000 0.804 101 A CB 0.141 19.256 19.000 0.191 0.000 1.064 101 A HN 0.711 nan 8.150 nan 0.000 0.499 102 I N 3.056 123.580 120.570 -0.076 0.000 2.420 102 I HA 0.268 4.438 4.170 -0.000 0.000 0.282 102 I C 0.353 176.366 176.117 -0.173 0.000 1.019 102 I CA -0.334 60.897 61.300 -0.115 0.000 1.130 102 I CB 1.920 39.842 38.000 -0.130 0.000 1.262 102 I HN 0.731 nan 8.210 nan 0.000 0.454 103 T N 1.016 115.452 114.554 -0.196 0.000 2.907 103 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 103 T C 0.123 174.577 174.700 -0.410 0.000 1.004 103 T CA -0.711 61.226 62.100 -0.273 0.000 1.063 103 T CB 1.918 70.543 68.868 -0.405 0.000 0.992 103 T HN 0.408 nan 8.240 nan 0.000 0.483 104 S N 1.730 117.083 115.700 -0.577 0.000 2.300 104 S HA 0.493 4.963 4.470 -0.000 0.000 0.172 104 S C -1.472 172.673 174.600 -0.758 0.000 1.484 104 S CA -0.830 57.027 58.200 -0.571 0.000 1.265 104 S CB -0.730 62.181 63.200 -0.481 0.000 1.313 104 S HN 0.567 nan 8.310 nan 0.000 0.387 105 F N 0.839 120.605 119.950 -0.307 0.000 2.508 105 F HA 0.549 5.076 4.527 -0.000 0.000 0.325 105 F C 1.374 177.127 175.800 -0.078 0.000 1.090 105 F CA -1.099 56.795 58.000 -0.177 0.000 0.945 105 F CB 0.822 39.721 39.000 -0.168 0.000 1.156 105 F HN 0.148 nan 8.300 nan 0.000 0.463 106 I N 1.129 121.774 120.570 0.126 0.000 2.145 106 I HA -0.345 3.825 4.170 -0.000 0.000 0.244 106 I C 1.059 177.329 176.117 0.255 0.000 1.075 106 I CA 1.655 63.025 61.300 0.116 0.000 1.332 106 I CB -0.466 37.551 38.000 0.027 0.000 1.033 106 I HN 0.812 nan 8.210 nan 0.000 0.410 107 S N -1.122 114.741 115.700 0.271 0.000 3.484 107 S HA -0.133 4.337 4.470 -0.000 0.000 0.384 107 S C -1.469 173.245 174.600 0.191 0.000 0.932 107 S CA 0.350 58.745 58.200 0.325 0.000 1.293 107 S CB -2.036 61.530 63.200 0.610 0.000 0.919 107 S HN 0.266 nan 8.310 nan 0.000 0.540 108 P HA -0.004 nan 4.420 nan 0.000 0.216 108 P C 0.326 177.295 177.300 -0.553 0.000 1.153 108 P CA 1.150 64.077 63.100 -0.288 0.000 0.848 108 P CB -0.014 31.382 31.700 -0.507 0.000 0.787 109 Y N -0.209 120.035 120.300 -0.094 0.000 2.319 109 Y HA 0.157 4.707 4.550 -0.000 0.000 0.328 109 Y C 1.996 177.814 175.900 -0.137 0.000 1.133 109 Y CA -0.562 57.462 58.100 -0.126 0.000 1.265 109 Y CB 0.355 38.769 38.460 -0.077 0.000 1.218 109 Y HN -0.096 nan 8.280 nan 0.000 0.508 110 R N 0.843 121.321 120.500 -0.038 0.000 2.189 110 R HA -0.009 4.331 4.340 -0.000 0.000 0.218 110 R C 1.875 178.140 176.300 -0.058 0.000 1.074 110 R CA 1.160 57.207 56.100 -0.088 0.000 0.991 110 R CB -0.475 29.754 30.300 -0.119 0.000 0.883 110 R HN 0.605 nan 8.270 nan 0.000 0.457 111 K N 1.844 122.236 120.400 -0.012 0.000 2.031 111 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 111 K C 1.608 178.172 176.600 -0.059 0.000 1.049 111 K CA 1.722 57.982 56.287 -0.044 0.000 0.939 111 K CB -0.973 31.501 32.500 -0.043 0.000 0.717 111 K HN 0.228 nan 8.250 nan 0.000 0.438 112 D N 0.410 120.809 120.400 -0.002 0.000 2.204 112 D HA -0.201 4.438 4.640 -0.000 0.000 0.189 112 D C 2.083 178.318 176.300 -0.108 0.000 1.006 112 D CA 1.779 55.779 54.000 0.000 0.000 0.855 112 D CB -0.208 40.668 40.800 0.127 0.000 0.946 112 D HN 0.525 nan 8.370 nan 0.000 0.448 113 R N 0.075 120.493 120.500 -0.136 0.000 2.115 113 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 113 R C 1.936 178.019 176.300 -0.361 0.000 1.100 113 R CA 1.124 57.027 56.100 -0.329 0.000 0.980 113 R CB -0.312 29.858 30.300 -0.217 0.000 0.875 113 R HN 0.235 nan 8.270 nan 0.000 0.445 114 D N 0.348 120.610 120.400 -0.230 0.000 2.104 114 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 114 D C 1.502 177.646 176.300 -0.259 0.000 0.994 114 D CA 1.884 55.754 54.000 -0.216 0.000 0.830 114 D CB 0.008 40.726 40.800 -0.137 0.000 0.959 114 D HN -0.015 nan 8.370 nan 0.000 0.452 115 T N -0.312 114.110 114.554 -0.220 0.000 2.635 115 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 115 T C 1.948 176.481 174.700 -0.279 0.000 1.040 115 T CA 2.080 64.059 62.100 -0.201 0.000 1.156 115 T CB -0.795 67.987 68.868 -0.144 0.000 0.863 115 T HN 0.330 nan 8.240 nan 0.000 0.430 116 A N 1.600 124.188 122.820 -0.387 0.000 1.892 116 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 116 A C 2.286 179.420 177.584 -0.750 0.000 1.188 116 A CA 2.209 53.950 52.037 -0.493 0.000 0.631 116 A CB -0.673 17.822 19.000 -0.841 0.000 0.822 116 A HN 0.503 nan 8.150 nan 0.000 0.447 117 R N -1.049 118.756 120.500 -1.159 0.000 2.081 117 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 117 R C 2.284 178.248 176.300 -0.560 0.000 1.131 117 R CA 1.864 57.120 56.100 -1.406 0.000 0.960 117 R CB -0.299 29.454 30.300 -0.912 0.000 0.856 117 R HN 0.506 nan 8.270 nan 0.000 0.436 118 Q N 0.648 120.228 119.800 -0.366 0.000 2.050 118 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 118 Q C 2.072 177.982 176.000 -0.150 0.000 0.980 118 Q CA 1.937 57.619 55.803 -0.202 0.000 0.840 118 Q CB -0.187 28.453 28.738 -0.164 0.000 0.898 118 Q HN 0.511 nan 8.270 nan 0.000 0.424 119 L N -2.410 118.714 121.223 -0.165 0.000 2.376 119 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 119 L C 1.788 178.570 176.870 -0.148 0.000 1.133 119 L CA 1.619 56.376 54.840 -0.139 0.000 0.816 119 L CB -0.635 41.338 42.059 -0.144 0.000 0.933 119 L HN 0.194 nan 8.230 nan 0.000 0.449 120 H N 0.808 119.781 119.070 -0.162 0.000 2.415 120 H HA 0.054 4.610 4.556 -0.000 0.000 0.297 120 H C 1.631 176.940 175.328 -0.032 0.000 1.048 120 H CA 1.712 57.721 56.048 -0.066 0.000 1.365 120 H CB 0.397 30.132 29.762 -0.045 0.000 1.421 120 H HN 0.610 nan 8.280 nan 0.000 0.533 121 E N 0.684 120.914 120.200 0.051 0.000 2.158 121 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 121 E C 2.430 179.036 176.600 0.011 0.000 0.982 121 E CA 0.856 57.278 56.400 0.037 0.000 0.823 121 E CB 0.153 29.858 29.700 0.008 0.000 0.766 121 E HN 0.240 nan 8.360 nan 0.000 0.468 122 V N 1.011 120.914 119.914 -0.018 0.000 2.216 122 V HA -0.086 4.034 4.120 -0.000 0.000 0.243 122 V C 1.433 177.517 176.094 -0.015 0.000 1.044 122 V CA 1.118 63.404 62.300 -0.024 0.000 0.995 122 V CB -0.959 30.838 31.823 -0.042 0.000 0.633 122 V HN 0.148 nan 8.190 nan 0.000 0.446 128 E N 0.417 120.623 120.200 0.011 0.000 2.357 128 E HA 0.150 4.500 4.350 -0.000 0.000 0.202 128 E C 0.811 177.421 176.600 0.016 0.000 0.855 128 E CA 1.236 57.643 56.400 0.012 0.000 1.048 128 E CB 0.207 29.916 29.700 0.014 0.000 1.037 128 E HN 0.382 nan 8.360 nan 0.000 0.499 129 T N -2.383 112.185 114.554 0.023 0.000 2.950 129 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 129 T C 0.943 175.664 174.700 0.036 0.000 1.035 129 T CA -0.180 61.939 62.100 0.031 0.000 1.028 129 T CB 1.599 70.491 68.868 0.040 0.000 1.109 129 T HN 0.475 nan 8.240 nan 0.000 0.514 130 G N 0.089 108.915 108.800 0.044 0.000 2.508 130 G HA2 0.586 4.546 3.960 -0.000 0.000 0.278 130 G HA3 0.586 4.546 3.960 -0.000 0.000 0.278 130 G C -0.904 174.041 174.900 0.075 0.000 1.389 130 G CA -1.104 44.028 45.100 0.053 0.000 1.050 130 G HN 0.774 nan 8.290 nan 0.000 0.522 131 L N 0.863 122.152 121.223 0.109 0.000 2.322 131 L HA 0.346 4.686 4.340 -0.000 0.000 0.281 131 L C -2.153 174.820 176.870 0.170 0.000 1.014 131 L CA -1.723 53.202 54.840 0.142 0.000 0.815 131 L CB 2.522 44.700 42.059 0.198 0.000 1.247 131 L HN 0.256 nan 8.230 nan 0.000 0.421 132 P HA -0.033 nan 4.420 nan 0.000 0.265 132 P C -1.165 176.181 177.300 0.077 0.000 1.193 132 P CA 0.313 63.421 63.100 0.014 0.000 0.765 132 P CB 0.187 31.674 31.700 -0.356 0.000 0.823 133 F N 4.165 124.074 119.950 -0.067 0.000 2.646 133 F HA 0.341 4.868 4.527 -0.000 0.000 0.364 133 F C -1.022 174.756 175.800 -0.036 0.000 1.137 133 F CA -0.876 57.026 58.000 -0.163 0.000 1.085 133 F CB 0.964 39.814 39.000 -0.249 0.000 1.331 133 F HN -0.078 nan 8.300 nan 0.000 0.472 134 V N 5.552 125.267 119.914 -0.331 0.000 2.339 134 V HA 0.158 4.277 4.120 -0.000 0.000 0.261 134 V C 0.218 176.107 176.094 -0.341 0.000 1.058 134 V CA -0.505 61.687 62.300 -0.179 0.000 0.897 134 V CB 0.918 32.758 31.823 0.029 0.000 1.052 134 V HN 0.671 nan 8.190 nan 0.000 0.480 135 E N 4.015 124.049 120.200 -0.276 0.000 2.217 135 E HA 0.323 4.672 4.350 -0.000 0.000 0.279 135 E C -1.050 175.519 176.600 -0.052 0.000 1.068 135 E CA -0.287 56.017 56.400 -0.161 0.000 0.882 135 E CB 1.215 30.901 29.700 -0.024 0.000 1.039 135 E HN 0.508 nan 8.360 nan 0.000 0.418 136 V N 6.508 126.431 119.914 0.014 0.000 2.347 136 V HA 0.110 4.230 4.120 -0.000 0.000 0.280 136 V C -0.512 175.662 176.094 0.133 0.000 1.021 136 V CA -0.645 61.675 62.300 0.033 0.000 0.847 136 V CB 0.904 32.728 31.823 0.002 0.000 0.990 136 V HN 0.625 nan 8.190 nan 0.000 0.444 137 Y N 4.915 125.168 120.300 -0.078 0.000 2.504 137 Y HA 0.431 4.981 4.550 -0.000 0.000 0.351 137 Y C 0.037 175.854 175.900 -0.139 0.000 0.988 137 Y CA -0.855 57.170 58.100 -0.126 0.000 1.239 137 Y CB 1.191 39.465 38.460 -0.310 0.000 1.128 137 Y HN 0.446 nan 8.280 nan 0.000 0.525 138 V N 6.355 126.275 119.914 0.009 0.000 2.322 138 V HA 0.045 4.165 4.120 -0.000 0.000 0.258 138 V C -0.393 175.487 176.094 -0.356 0.000 1.074 138 V CA -0.227 61.979 62.300 -0.156 0.000 0.909 138 V CB 0.535 32.317 31.823 -0.069 0.000 1.090 138 V HN 0.672 nan 8.190 nan 0.000 0.486 139 D N 4.946 125.007 120.400 -0.565 0.000 2.414 139 D HA 0.534 5.173 4.640 -0.000 0.000 0.232 139 D C -0.466 175.591 176.300 -0.406 0.000 1.070 139 D CA -0.248 53.295 54.000 -0.761 0.000 0.839 139 D CB 1.802 41.832 40.800 -1.284 0.000 1.079 139 D HN 0.437 nan 8.370 nan 0.000 0.521 140 V N 1.321 120.994 119.914 -0.401 0.000 3.040 140 V HA 0.797 4.916 4.120 -0.000 0.000 0.312 140 V C -2.700 173.147 176.094 -0.413 0.000 1.115 140 V CA -2.383 59.578 62.300 -0.564 0.000 0.998 140 V CB 1.574 33.087 31.823 -0.516 0.000 1.042 140 V HN 0.322 nan 8.190 nan 0.000 0.433 141 P HA 0.122 nan 4.420 nan 0.000 0.266 141 P C 0.814 177.996 177.300 -0.198 0.000 1.195 141 P CA 0.182 63.131 63.100 -0.253 0.000 0.768 141 P CB 1.106 32.661 31.700 -0.242 0.000 0.838 142 V N 2.527 122.377 119.914 -0.107 0.000 2.720 142 V HA -0.261 3.858 4.120 -0.000 0.000 0.256 142 V C 2.222 178.229 176.094 -0.146 0.000 1.082 142 V CA 2.807 65.063 62.300 -0.074 0.000 1.101 142 V CB -1.250 30.591 31.823 0.030 0.000 0.693 142 V HN 0.687 nan 8.190 nan 0.000 0.479 143 E N -1.176 118.947 120.200 -0.128 0.000 2.230 143 E HA -0.079 4.270 4.350 -0.000 0.000 0.192 143 E C 2.043 178.544 176.600 -0.164 0.000 0.987 143 E CA 1.342 57.666 56.400 -0.127 0.000 0.841 143 E CB -0.502 29.155 29.700 -0.071 0.000 0.783 143 E HN 0.543 nan 8.360 nan 0.000 0.481 144 V N 0.674 120.478 119.914 -0.185 0.000 2.548 144 V HA -0.041 4.079 4.120 -0.000 0.000 0.249 144 V C 2.909 178.867 176.094 -0.227 0.000 1.055 144 V CA 1.560 63.752 62.300 -0.178 0.000 1.065 144 V CB -0.279 31.409 31.823 -0.224 0.000 0.681 144 V HN 0.646 nan 8.190 nan 0.000 0.462 145 A N -0.182 122.452 122.820 -0.310 0.000 1.930 145 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 145 A C 2.121 179.281 177.584 -0.708 0.000 1.175 145 A CA 1.489 53.279 52.037 -0.413 0.000 0.627 145 A CB -0.362 18.433 19.000 -0.342 0.000 0.815 145 A HN 0.601 nan 8.150 nan 0.000 0.443 146 E N -0.688 119.025 120.200 -0.812 0.000 2.347 146 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 146 E C 2.018 178.443 176.600 -0.293 0.000 1.008 146 E CA 1.072 57.058 56.400 -0.691 0.000 0.852 146 E CB -0.083 29.376 29.700 -0.401 0.000 0.783 146 E HN 0.871 nan 8.360 nan 0.000 0.505 147 Q N 0.939 120.602 119.800 -0.229 0.000 2.250 147 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 147 Q C 1.916 177.861 176.000 -0.092 0.000 0.941 147 Q CA 0.490 56.219 55.803 -0.123 0.000 0.872 147 Q CB 0.321 29.000 28.738 -0.099 0.000 0.965 147 Q HN 0.103 nan 8.270 nan 0.000 0.480 148 R N 0.551 120.986 120.500 -0.109 0.000 2.046 148 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 148 R C 0.443 176.722 176.300 -0.034 0.000 1.179 148 R CA 0.829 56.893 56.100 -0.061 0.000 0.952 148 R CB -0.353 29.912 30.300 -0.058 0.000 0.843 148 R HN 0.180 nan 8.270 nan 0.000 0.439 149 D N 0.336 120.720 120.400 -0.027 0.000 2.779 149 D HA -0.085 4.555 4.640 -0.000 0.000 0.223 149 D C -1.790 174.549 176.300 0.066 0.000 1.227 149 D CA 0.165 54.210 54.000 0.075 0.000 0.653 149 D CB -0.122 40.716 40.800 0.064 0.000 0.973 149 D HN 0.159 nan 8.370 nan 0.000 0.402 150 P HA -0.079 nan 4.420 nan 0.000 0.234 150 P C 0.386 177.705 177.300 0.031 0.000 1.167 150 P CA 0.961 64.078 63.100 0.029 0.000 0.763 150 P CB 0.223 31.935 31.700 0.020 0.000 0.835 151 K N -2.071 118.359 120.400 0.050 0.000 2.469 151 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 151 K C 1.085 177.701 176.600 0.028 0.000 1.047 151 K CA 0.392 56.701 56.287 0.036 0.000 1.072 151 K CB 0.297 32.822 32.500 0.043 0.000 0.863 151 K HN 0.001 nan 8.250 nan 0.000 0.530 152 G N 1.917 110.738 108.800 0.036 0.000 2.189 152 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 152 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 152 G C 0.954 175.838 174.900 -0.028 0.000 0.975 152 G CA 0.632 45.740 45.100 0.013 0.000 0.644 152 G HN 0.260 nan 8.290 nan 0.000 0.537 153 L N -1.426 119.775 121.223 -0.036 0.000 2.021 153 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 153 L C 2.571 179.132 176.870 -0.515 0.000 1.074 153 L CA 2.318 57.021 54.840 -0.227 0.000 0.760 153 L CB -0.543 41.463 42.059 -0.088 0.000 0.889 153 L HN 0.381 nan 8.230 nan 0.000 0.433 154 Y N 0.108 120.224 120.300 -0.306 0.000 2.274 154 Y HA -0.289 4.261 4.550 -0.000 0.000 0.290 154 Y C 2.794 178.552 175.900 -0.237 0.000 1.145 154 Y CA 1.963 59.888 58.100 -0.292 0.000 1.203 154 Y CB -0.586 37.835 38.460 -0.066 0.000 0.984 154 Y HN 0.177 nan 8.280 nan 0.000 0.533 155 K N 0.831 121.220 120.400 -0.018 0.000 2.031 155 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 155 K C 1.813 178.356 176.600 -0.095 0.000 1.049 155 K CA 1.576 57.840 56.287 -0.037 0.000 0.939 155 K CB -0.733 31.756 32.500 -0.018 0.000 0.717 155 K HN 0.327 nan 8.250 nan 0.000 0.438 156 K N -0.040 120.276 120.400 -0.140 0.000 2.281 156 K HA -0.011 4.308 4.320 -0.000 0.000 0.203 156 K C 2.272 178.754 176.600 -0.196 0.000 1.046 156 K CA 1.011 57.209 56.287 -0.148 0.000 0.938 156 K CB -0.099 32.314 32.500 -0.144 0.000 0.737 156 K HN 0.430 nan 8.250 nan 0.000 0.458 157 A N 0.651 123.282 122.820 -0.315 0.000 2.063 157 A HA 0.035 4.355 4.320 -0.000 0.000 0.211 157 A C 1.821 179.318 177.584 -0.144 0.000 1.177 157 A CA 0.169 52.005 52.037 -0.335 0.000 0.759 157 A CB 0.127 18.649 19.000 -0.797 0.000 0.857 157 A HN 0.029 nan 8.150 nan 0.000 0.468 158 R N 0.081 120.522 120.500 -0.099 0.000 2.148 158 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 158 R C 2.223 178.508 176.300 -0.026 0.000 1.103 158 R CA 1.503 57.586 56.100 -0.027 0.000 0.983 158 R CB -0.797 29.500 30.300 -0.005 0.000 0.874 158 R HN 0.722 nan 8.270 nan 0.000 0.451 159 E N -0.450 119.724 120.200 -0.044 0.000 2.033 159 E HA 0.052 4.402 4.350 -0.000 0.000 0.189 159 E C 1.536 178.121 176.600 -0.025 0.000 0.979 159 E CA 1.489 57.870 56.400 -0.031 0.000 0.802 159 E CB -0.529 29.148 29.700 -0.037 0.000 0.763 159 E HN 0.431 nan 8.360 nan 0.000 0.449 160 G N -1.785 106.993 108.800 -0.037 0.000 2.318 160 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.172 160 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.172 160 G C 1.580 176.465 174.900 -0.024 0.000 1.002 160 G CA 0.543 45.630 45.100 -0.021 0.000 0.697 160 G HN 0.775 nan 8.290 nan 0.000 0.483 161 V N 1.172 121.063 119.914 -0.039 0.000 2.380 161 V HA -0.027 4.092 4.120 -0.000 0.000 0.251 161 V C 1.420 177.493 176.094 -0.034 0.000 1.063 161 V CA 1.531 63.810 62.300 -0.035 0.000 1.055 161 V CB -0.310 31.485 31.823 -0.046 0.000 0.657 161 V HN 0.434 nan 8.190 nan 0.000 0.455 162 I N 0.583 121.116 120.570 -0.062 0.000 2.378 162 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 162 I C -0.010 176.114 176.117 0.012 0.000 0.992 162 I CA -0.483 60.795 61.300 -0.037 0.000 1.154 162 I CB 1.402 39.333 38.000 -0.116 0.000 1.315 162 I HN 0.208 nan 8.210 nan 0.000 0.448 163 K N 4.851 125.284 120.400 0.056 0.000 2.095 163 K HA 0.322 4.642 4.320 -0.000 0.000 0.252 163 K C -0.022 176.647 176.600 0.116 0.000 0.977 163 K CA -0.657 55.674 56.287 0.072 0.000 0.900 163 K CB 0.781 33.312 32.500 0.052 0.000 1.060 163 K HN 0.600 nan 8.250 nan 0.000 0.449 164 E N 0.975 121.240 120.200 0.108 0.000 2.160 164 E HA -0.291 4.059 4.350 -0.000 0.000 0.180 164 E C -1.134 175.548 176.600 0.137 0.000 1.452 164 E CA 0.466 56.933 56.400 0.112 0.000 0.683 164 E CB -1.604 28.149 29.700 0.088 0.000 1.072 164 E HN 0.391 nan 8.360 nan 0.000 0.332 165 F N 1.341 121.281 119.950 -0.017 0.000 2.427 165 F HA 0.218 4.745 4.527 -0.000 0.000 0.346 165 F C 0.574 176.336 175.800 -0.064 0.000 1.120 165 F CA -0.563 57.400 58.000 -0.061 0.000 1.033 165 F CB 1.386 40.319 39.000 -0.110 0.000 1.126 165 F HN -0.035 nan 8.300 nan 0.000 0.462 166 T N 5.178 119.375 114.554 -0.596 0.000 2.831 166 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 166 T C 0.963 175.551 174.700 -0.185 0.000 0.981 166 T CA 1.364 63.256 62.100 -0.347 0.000 1.174 166 T CB 0.062 68.713 68.868 -0.362 0.000 0.929 166 T HN 1.106 nan 8.240 nan 0.000 0.532 167 G N 2.818 111.624 108.800 0.010 0.000 2.234 167 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.235 167 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.235 167 G C 0.699 175.698 174.900 0.165 0.000 0.997 167 G CA 0.166 45.332 45.100 0.111 0.000 0.623 167 G HN 0.600 nan 8.290 nan 0.000 0.514 168 I N 0.615 121.300 120.570 0.190 0.000 3.570 168 I HA 0.225 4.395 4.170 -0.000 0.000 0.270 168 I C 1.884 178.082 176.117 0.136 0.000 1.162 168 I CA 1.917 63.332 61.300 0.193 0.000 1.413 168 I CB -0.064 38.081 38.000 0.243 0.000 1.437 168 I HN 0.625 nan 8.210 nan 0.000 0.457 169 S N 0.261 116.048 115.700 0.145 0.000 2.902 169 S HA 0.781 5.251 4.470 -0.000 0.000 0.250 169 S C 0.017 174.673 174.600 0.095 0.000 1.046 169 S CA -0.168 58.095 58.200 0.105 0.000 1.069 169 S CB 0.599 63.858 63.200 0.099 0.000 0.967 169 S HN 0.350 nan 8.310 nan 0.000 0.530 170 A N 1.182 124.050 122.820 0.080 0.000 2.581 170 A HA 0.777 5.097 4.320 -0.000 0.000 0.294 170 A C -3.546 174.050 177.584 0.019 0.000 1.035 170 A CA -1.105 50.966 52.037 0.056 0.000 0.684 170 A CB 0.508 19.539 19.000 0.052 0.000 1.282 170 A HN 0.206 nan 8.150 nan 0.000 0.417 171 P HA 0.546 nan 4.420 nan 0.000 0.287 171 P C -1.431 175.804 177.300 -0.107 0.000 1.270 171 P CA -0.306 62.776 63.100 -0.030 0.000 0.844 171 P CB 0.630 32.316 31.700 -0.023 0.000 1.068 172 Y N 0.592 120.798 120.300 -0.157 0.000 2.331 172 Y HA 0.345 4.895 4.550 -0.000 0.000 0.338 172 Y C -0.129 175.682 175.900 -0.147 0.000 0.992 172 Y CA -0.474 57.515 58.100 -0.184 0.000 1.121 172 Y CB 1.450 39.849 38.460 -0.101 0.000 1.184 172 Y HN 0.314 nan 8.280 nan 0.000 0.469 173 E N 4.933 124.633 120.200 -0.834 0.000 2.055 173 E HA 0.493 4.843 4.350 -0.000 0.000 0.274 173 E C -0.832 175.271 176.600 -0.828 0.000 0.949 173 E CA -0.722 55.329 56.400 -0.583 0.000 0.775 173 E CB 1.092 30.571 29.700 -0.369 0.000 1.097 173 E HN 0.724 nan 8.360 nan 0.000 0.404 174 A N 4.961 127.482 122.820 -0.498 0.000 2.440 174 A HA 0.314 4.634 4.320 -0.000 0.000 0.251 174 A C -2.135 175.185 177.584 -0.441 0.000 1.089 174 A CA -1.274 50.477 52.037 -0.476 0.000 0.779 174 A CB -0.155 18.763 19.000 -0.137 0.000 1.022 174 A HN 0.371 nan 8.150 nan 0.000 0.492 175 P HA 0.089 nan 4.420 nan 0.000 0.263 175 P C 0.673 177.868 177.300 -0.174 0.000 1.175 175 P CA 0.854 63.764 63.100 -0.317 0.000 0.761 175 P CB 0.771 32.279 31.700 -0.321 0.000 0.794 176 A N 3.894 126.662 122.820 -0.086 0.000 1.903 176 A HA -0.012 4.308 4.320 -0.000 0.000 0.213 176 A C 0.681 178.281 177.584 0.027 0.000 1.185 176 A CA 0.917 52.942 52.037 -0.021 0.000 0.628 176 A CB -0.359 18.629 19.000 -0.021 0.000 0.830 176 A HN 0.748 nan 8.150 nan 0.000 0.446 177 N N 0.226 118.939 118.700 0.022 0.000 2.707 177 N HA 0.346 5.086 4.740 -0.000 0.000 0.249 177 N C -3.395 172.141 175.510 0.044 0.000 1.299 177 N CA -1.079 52.003 53.050 0.052 0.000 0.769 177 N CB 0.919 39.435 38.487 0.048 0.000 1.236 177 N HN -0.045 nan 8.380 nan 0.000 0.524 178 P HA 0.174 nan 4.420 nan 0.000 0.271 178 P C 0.679 177.969 177.300 -0.017 0.000 1.218 178 P CA -0.181 62.935 63.100 0.027 0.000 0.780 178 P CB 1.237 32.973 31.700 0.060 0.000 0.901 179 E N 0.325 120.471 120.200 -0.089 0.000 2.070 179 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 179 E C 0.278 176.587 176.600 -0.486 0.000 1.004 179 E CA 1.306 57.527 56.400 -0.298 0.000 0.805 179 E CB -0.184 29.316 29.700 -0.332 0.000 0.744 179 E HN 0.192 nan 8.360 nan 0.000 0.451 180 V N 0.057 119.797 119.914 -0.290 0.000 2.735 180 V HA 0.288 4.408 4.120 -0.000 0.000 0.310 180 V C -0.792 175.326 176.094 0.039 0.000 1.061 180 V CA -0.967 61.231 62.300 -0.169 0.000 0.913 180 V CB 1.896 33.615 31.823 -0.172 0.000 1.005 180 V HN 0.199 nan 8.190 nan 0.000 0.428 181 H N 3.399 122.463 119.070 -0.010 0.000 2.887 181 H HA 0.564 5.120 4.556 -0.000 0.000 0.300 181 H C -1.527 173.789 175.328 -0.019 0.000 1.038 181 H CA -0.447 55.623 56.048 0.038 0.000 1.352 181 H CB 1.650 31.459 29.762 0.078 0.000 1.473 181 H HN 0.404 nan 8.280 nan 0.000 0.503 182 V N 4.723 124.726 119.914 0.149 0.000 2.333 182 V HA 0.292 4.411 4.120 -0.000 0.000 0.274 182 V C 0.740 176.887 176.094 0.088 0.000 1.028 182 V CA -0.690 61.668 62.300 0.097 0.000 0.851 182 V CB 0.562 32.396 31.823 0.018 0.000 1.000 182 V HN 0.801 nan 8.190 nan 0.000 0.456 183 K N 3.252 123.751 120.400 0.165 0.000 2.127 183 K HA 0.176 4.496 4.320 -0.000 0.000 0.261 183 K C 0.398 177.173 176.600 0.291 0.000 1.129 183 K CA -0.042 56.392 56.287 0.245 0.000 0.993 183 K CB -0.592 32.070 32.500 0.270 0.000 1.410 183 K HN 0.781 nan 8.250 nan 0.000 0.380 184 N N 2.481 121.322 118.700 0.234 0.000 3.245 184 N HA 0.168 4.908 4.740 -0.000 0.000 0.296 184 N C -1.262 174.412 175.510 0.273 0.000 1.254 184 N CA -0.233 52.910 53.050 0.154 0.000 1.190 184 N CB -0.158 38.345 38.487 0.027 0.000 1.460 184 N HN 0.676 nan 8.380 nan 0.000 0.538 185 Y N -2.710 117.559 120.300 -0.051 0.000 2.583 185 Y HA 0.322 4.872 4.550 -0.000 0.000 0.330 185 Y C -0.231 175.646 175.900 -0.038 0.000 1.185 185 Y CA -0.840 57.232 58.100 -0.047 0.000 1.107 185 Y CB 0.045 38.472 38.460 -0.055 0.000 1.344 185 Y HN 0.061 nan 8.280 nan 0.000 0.463 186 E N 0.489 120.596 120.200 -0.156 0.000 2.320 186 E HA 0.032 4.382 4.350 -0.000 0.000 0.234 186 E C -1.320 175.171 176.600 -0.181 0.000 1.183 186 E CA 1.539 57.811 56.400 -0.213 0.000 0.713 186 E CB -1.917 27.556 29.700 -0.379 0.000 1.226 186 E HN 1.603 nan 8.360 nan 0.000 0.382 187 L N -1.766 119.398 121.223 -0.099 0.000 2.705 187 L HA 0.598 4.938 4.340 -0.000 0.000 0.260 187 L C -2.814 174.037 176.870 -0.031 0.000 0.921 187 L CA -1.293 53.506 54.840 -0.068 0.000 0.948 187 L CB 2.448 44.466 42.059 -0.068 0.000 1.427 187 L HN 0.049 nan 8.230 nan 0.000 0.432 188 P HA 0.217 nan 4.420 nan 0.000 0.271 188 P C 0.982 178.277 177.300 -0.008 0.000 1.216 188 P CA -0.416 62.675 63.100 -0.015 0.000 0.771 188 P CB 1.134 32.825 31.700 -0.015 0.000 0.864 189 V N 3.076 122.986 119.914 -0.006 0.000 2.226 189 V HA -0.364 3.756 4.120 -0.000 0.000 0.254 189 V C 2.332 178.425 176.094 -0.001 0.000 1.065 189 V CA 1.996 64.293 62.300 -0.004 0.000 1.039 189 V CB -1.133 30.686 31.823 -0.007 0.000 0.653 189 V HN 0.682 nan 8.190 nan 0.000 0.450 190 Q N -1.140 118.661 119.800 0.001 0.000 2.268 190 Q HA -0.302 4.037 4.340 -0.000 0.000 0.210 190 Q C 1.870 177.874 176.000 0.005 0.000 0.988 190 Q CA 1.961 57.767 55.803 0.006 0.000 0.883 190 Q CB -0.222 28.520 28.738 0.005 0.000 0.911 190 Q HN 0.687 nan 8.270 nan 0.000 0.430 191 D N -1.026 119.374 120.400 0.001 0.000 2.240 191 D HA 0.027 4.666 4.640 -0.000 0.000 0.206 191 D C 1.472 177.775 176.300 0.005 0.000 0.963 191 D CA 0.902 54.902 54.000 0.000 0.000 0.863 191 D CB 0.052 40.847 40.800 -0.009 0.000 0.973 191 D HN 0.226 nan 8.370 nan 0.000 0.501 192 A N 0.162 122.985 122.820 0.005 0.000 2.014 192 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 192 A C 2.274 179.867 177.584 0.015 0.000 1.163 192 A CA 0.749 52.792 52.037 0.010 0.000 0.652 192 A CB -0.381 18.623 19.000 0.007 0.000 0.808 192 A HN 0.124 nan 8.150 nan 0.000 0.449 193 V N 0.273 120.194 119.914 0.013 0.000 2.379 193 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 193 V C 3.149 179.259 176.094 0.027 0.000 1.044 193 V CA 2.376 64.687 62.300 0.017 0.000 1.036 193 V CB -1.058 30.773 31.823 0.014 0.000 0.664 193 V HN 0.680 nan 8.190 nan 0.000 0.453 194 K N -0.053 120.362 120.400 0.024 0.000 2.147 194 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 194 K C 2.040 178.666 176.600 0.042 0.000 1.049 194 K CA 1.863 58.167 56.287 0.029 0.000 0.936 194 K CB -0.783 31.728 32.500 0.019 0.000 0.722 194 K HN 0.632 nan 8.250 nan 0.000 0.446 195 Q N -0.498 119.326 119.800 0.040 0.000 2.170 195 Q HA -0.075 4.265 4.340 -0.000 0.000 0.203 195 Q C 2.058 178.109 176.000 0.085 0.000 0.976 195 Q CA 1.626 57.462 55.803 0.055 0.000 0.858 195 Q CB -0.252 28.511 28.738 0.041 0.000 0.907 195 Q HN 0.707 nan 8.270 nan 0.000 0.433 196 I N -0.114 120.502 120.570 0.076 0.000 2.277 196 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 196 I C 2.119 178.326 176.117 0.150 0.000 1.094 196 I CA 0.648 62.010 61.300 0.103 0.000 1.393 196 I CB -0.103 37.934 38.000 0.062 0.000 1.078 196 I HN 0.231 nan 8.210 nan 0.000 0.417 197 I N 0.760 121.391 120.570 0.102 0.000 2.286 197 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 197 I C 2.005 178.174 176.117 0.087 0.000 1.115 197 I CA 1.265 62.620 61.300 0.092 0.000 1.392 197 I CB -0.529 37.504 38.000 0.055 0.000 1.065 197 I HN 0.258 nan 8.210 nan 0.000 0.418 198 D N 0.366 120.816 120.400 0.083 0.000 2.104 198 D HA -0.262 4.378 4.640 -0.000 0.000 0.194 198 D C 1.945 178.287 176.300 0.070 0.000 0.994 198 D CA 1.470 55.507 54.000 0.062 0.000 0.830 198 D CB -0.444 40.394 40.800 0.064 0.000 0.959 198 D HN 0.395 nan 8.370 nan 0.000 0.452 199 Y N 1.086 121.397 120.300 0.019 0.000 2.274 199 Y HA -0.138 4.411 4.550 -0.000 0.000 0.290 199 Y C 2.122 178.023 175.900 0.002 0.000 1.145 199 Y CA 1.185 59.295 58.100 0.017 0.000 1.203 199 Y CB -0.142 38.347 38.460 0.048 0.000 0.984 199 Y HN -0.051 nan 8.280 nan 0.000 0.533 200 L N -0.448 120.811 121.223 0.060 0.000 2.156 200 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 200 L C 1.758 178.529 176.870 -0.166 0.000 1.095 200 L CA 1.084 55.950 54.840 0.043 0.000 0.770 200 L CB -0.450 41.743 42.059 0.223 0.000 0.914 200 L HN 0.187 nan 8.230 nan 0.000 0.439 201 D N -0.660 119.670 120.400 -0.117 0.000 2.194 201 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 201 D C 2.100 178.275 176.300 -0.208 0.000 0.964 201 D CA 1.080 55.006 54.000 -0.123 0.000 0.846 201 D CB 0.046 40.812 40.800 -0.056 0.000 0.962 201 D HN 0.110 nan 8.370 nan 0.000 0.490 202 T N 0.442 114.841 114.554 -0.259 0.000 2.897 202 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 202 T C 1.558 176.014 174.700 -0.407 0.000 1.084 202 T CA 1.041 62.964 62.100 -0.295 0.000 1.123 202 T CB 0.207 68.886 68.868 -0.315 0.000 0.865 202 T HN 0.000 nan 8.240 nan 0.000 0.496 203 K N -0.746 119.287 120.400 -0.611 0.000 2.373 203 K HA 0.308 4.628 4.320 -0.000 0.000 0.200 203 K C 1.405 177.599 176.600 -0.678 0.000 1.054 203 K CA 0.594 56.401 56.287 -0.800 0.000 1.065 203 K CB 1.051 32.684 32.500 -1.446 0.000 0.886 203 K HN 0.339 nan 8.250 nan 0.000 0.546 204 G N 1.292 109.827 108.800 -0.442 0.000 2.141 204 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.242 204 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.242 204 G C 0.726 175.598 174.900 -0.046 0.000 0.982 204 G CA 0.274 45.259 45.100 -0.192 0.000 0.662 204 G HN 0.407 nan 8.290 nan 0.000 0.527 205 Y N -0.214 120.070 120.300 -0.028 0.000 2.497 205 Y HA 0.274 4.823 4.550 -0.000 0.000 0.292 205 Y C 1.715 177.621 175.900 0.011 0.000 1.137 205 Y CA 0.288 58.389 58.100 0.001 0.000 1.285 205 Y CB 0.167 38.633 38.460 0.010 0.000 0.991 205 Y HN 0.223 nan 8.280 nan 0.000 0.556 206 L N 0.490 121.799 121.223 0.143 0.000 2.333 206 L HA 0.258 4.597 4.340 -0.000 0.000 0.269 206 L C -1.357 175.544 176.870 0.051 0.000 1.010 206 L CA -2.020 52.875 54.840 0.092 0.000 0.818 206 L CB 1.543 43.646 42.059 0.073 0.000 1.306 206 L HN -0.185 nan 8.230 nan 0.000 0.430 207 P HA -0.023 nan 4.420 nan 0.000 0.223 207 P C 0.292 177.602 177.300 0.017 0.000 1.151 207 P CA 0.909 64.026 63.100 0.030 0.000 0.787 207 P CB 0.316 32.033 31.700 0.029 0.000 0.788 208 A N 0.000 122.827 122.820 0.012 0.000 2.254 208 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 208 A CA 0.000 52.039 52.037 0.004 0.000 0.836 208 A CB 0.000 19.001 19.000 0.002 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486