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 2aeg_1_C DATA FIRST_RESID 2 DATA SEQUENCE CNLYRXEDKD WVSKWAQDAE SLINLXPAYQ XNPDQXGPIV RNTADGKKQL DATA SEQUENCE VHARWGLPSP IFVQKKAAEA RADKLKAKGK AFDINELIRX EPDRGVTNVR DATA SEQUENCE KLNLPHWTRW FGVEHRCLVP VTSFAEPDPA SKQEGGNVPN AWFARDEAKS DATA SEQUENCE LXFFAGIHVP QWKSVRKVRD GLTTDDLYGF LTTDPNDLVK PIHEKAXPVL DATA SEQUENCE LLTREETEIW XRAPWDEAKH LARPLPNDAL IILSREPYGS SIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.110 174.990 0.201 0.000 1.270 2 C CA 0.000 59.079 59.018 0.101 0.000 1.963 2 C CB 0.000 27.778 27.740 0.063 0.000 2.134 3 N N 1.046 119.840 118.700 0.156 0.000 2.282 3 N HA 0.499 5.239 4.740 0.000 0.000 0.240 3 N C -0.752 174.971 175.510 0.356 0.000 1.182 3 N CA -0.049 53.062 53.050 0.102 0.000 0.874 3 N CB 0.802 39.195 38.487 -0.157 0.000 1.126 3 N HN 0.512 nan 8.380 nan 0.000 0.516 4 L N 0.942 122.493 121.223 0.546 0.000 2.614 4 L HA 0.436 4.776 4.340 0.000 0.000 0.264 4 L C -1.888 175.303 176.870 0.534 0.000 0.940 4 L CA -0.935 54.181 54.840 0.460 0.000 0.903 4 L CB 0.652 42.811 42.059 0.167 0.000 1.306 4 L HN 0.190 nan 8.230 nan 0.000 0.410 5 Y N 2.407 122.962 120.300 0.425 0.000 2.705 5 Y HA 0.864 5.414 4.550 0.000 0.000 0.332 5 Y C -0.970 175.181 175.900 0.418 0.000 1.221 5 Y CA -1.232 57.146 58.100 0.463 0.000 1.059 5 Y CB 1.342 40.067 38.460 0.440 0.000 1.298 5 Y HN 0.577 nan 8.280 nan 0.000 0.459 9 D N 1.630 122.014 120.400 -0.027 0.000 2.382 9 D HA 0.024 4.664 4.640 0.000 0.000 0.259 9 D C 0.622 177.054 176.300 0.220 0.000 1.224 9 D CA 0.474 54.502 54.000 0.046 0.000 0.894 9 D CB 1.065 41.831 40.800 -0.057 0.000 1.127 9 D HN -0.107 nan 8.370 nan 0.000 0.487 10 K N 1.788 122.295 120.400 0.178 0.000 2.365 10 K HA 0.038 4.358 4.320 0.000 0.000 0.197 10 K C -0.068 176.649 176.600 0.195 0.000 1.042 10 K CA 0.310 56.702 56.287 0.175 0.000 0.987 10 K CB 0.330 32.885 32.500 0.090 0.000 0.779 10 K HN 0.332 nan 8.250 nan 0.000 0.484 11 D N -0.470 120.076 120.400 0.243 0.000 2.336 11 D HA 0.117 4.757 4.640 0.000 0.000 0.248 11 D C -0.279 176.205 176.300 0.307 0.000 1.326 11 D CA -0.639 53.468 54.000 0.178 0.000 0.973 11 D CB 0.254 41.118 40.800 0.107 0.000 1.255 11 D HN 0.145 nan 8.370 nan 0.000 0.558 12 W N 2.894 124.275 121.300 0.135 0.000 2.804 12 W HA 0.117 4.777 4.660 0.000 0.000 0.205 12 W C 0.184 176.877 176.519 0.289 0.000 0.994 12 W CA -0.066 57.433 57.345 0.257 0.000 1.269 12 W CB -0.707 28.871 29.460 0.197 0.000 0.761 12 W HN 0.077 nan 8.180 nan 0.000 0.745 13 V N 2.738 122.166 119.914 -0.810 0.000 2.250 13 V HA -0.387 3.734 4.120 0.000 0.000 0.250 13 V C 2.777 178.741 176.094 -0.218 0.000 1.060 13 V CA 3.349 65.187 62.300 -0.771 0.000 1.030 13 V CB -1.588 29.774 31.823 -0.768 0.000 0.643 13 V HN 0.363 nan 8.190 nan 0.000 0.445 14 S N 0.658 116.276 115.700 -0.136 0.000 2.374 14 S HA -0.291 4.180 4.470 0.000 0.000 0.227 14 S C 1.954 176.537 174.600 -0.028 0.000 1.037 14 S CA 2.328 60.489 58.200 -0.064 0.000 1.024 14 S CB -0.279 62.894 63.200 -0.045 0.000 0.861 14 S HN 0.865 nan 8.310 nan 0.000 0.456 15 K N -2.073 118.338 120.400 0.019 0.000 2.361 15 K HA 0.135 4.455 4.320 0.000 0.000 0.194 15 K C 1.347 177.835 176.600 -0.188 0.000 1.032 15 K CA 0.194 56.420 56.287 -0.102 0.000 1.048 15 K CB -0.222 32.183 32.500 -0.159 0.000 0.842 15 K HN 0.496 nan 8.250 nan 0.000 0.526 16 W N 0.613 122.001 121.300 0.147 0.000 2.871 16 W HA 0.370 5.031 4.660 0.000 0.000 0.267 16 W C 0.594 177.172 176.519 0.099 0.000 1.180 16 W CA -0.123 57.343 57.345 0.201 0.000 1.463 16 W CB 1.079 30.849 29.460 0.516 0.000 0.966 16 W HN 0.064 nan 8.180 nan 0.000 0.605 17 A N 0.605 123.558 122.820 0.222 0.000 3.129 17 A HA 0.228 4.549 4.320 0.000 0.000 0.282 17 A C 0.876 178.452 177.584 -0.013 0.000 0.948 17 A CA -0.338 51.749 52.037 0.083 0.000 1.027 17 A CB -0.215 18.812 19.000 0.045 0.000 1.123 17 A HN 0.202 nan 8.150 nan 0.000 0.485 18 Q N 0.843 120.637 119.800 -0.010 0.000 2.369 18 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 18 Q C 0.641 176.623 176.000 -0.030 0.000 0.963 18 Q CA 1.703 57.484 55.803 -0.036 0.000 0.894 18 Q CB 0.183 28.898 28.738 -0.039 0.000 0.965 18 Q HN 0.705 nan 8.270 nan 0.000 0.475 19 D N -0.943 119.447 120.400 -0.017 0.000 2.462 19 D HA 0.176 4.817 4.640 0.000 0.000 0.221 19 D C -0.405 175.886 176.300 -0.014 0.000 1.173 19 D CA -0.118 53.872 54.000 -0.016 0.000 0.831 19 D CB 0.244 41.038 40.800 -0.010 0.000 1.001 19 D HN 0.183 nan 8.370 nan 0.000 0.499 20 A N 0.482 123.291 122.820 -0.019 0.000 2.312 20 A HA 0.378 4.698 4.320 0.000 0.000 0.326 20 A C 0.045 177.609 177.584 -0.034 0.000 1.172 20 A CA -0.648 51.376 52.037 -0.022 0.000 0.821 20 A CB 0.766 19.756 19.000 -0.016 0.000 1.166 20 A HN 0.072 nan 8.150 nan 0.000 0.493 21 E N 1.710 121.893 120.200 -0.029 0.000 2.081 21 E HA 0.176 4.526 4.350 0.000 0.000 0.270 21 E C -0.139 176.438 176.600 -0.039 0.000 1.180 21 E CA 0.051 56.433 56.400 -0.029 0.000 0.926 21 E CB 0.587 30.275 29.700 -0.020 0.000 1.035 21 E HN 0.504 nan 8.360 nan 0.000 0.418 22 S N 3.692 119.363 115.700 -0.049 0.000 2.562 22 S HA 0.304 4.774 4.470 0.000 0.000 0.275 22 S C 0.009 174.585 174.600 -0.041 0.000 1.281 22 S CA -0.570 57.594 58.200 -0.060 0.000 1.045 22 S CB 0.494 63.645 63.200 -0.082 0.000 0.962 22 S HN 0.469 nan 8.310 nan 0.000 0.503 23 L N 5.396 126.596 121.223 -0.038 0.000 3.443 23 L HA 0.410 4.750 4.340 0.000 0.000 0.358 23 L C -1.074 175.795 176.870 -0.002 0.000 1.338 23 L CA 0.162 54.993 54.840 -0.014 0.000 0.905 23 L CB -0.184 41.873 42.059 -0.004 0.000 1.317 23 L HN 0.809 nan 8.230 nan 0.000 0.602 24 I N -3.175 117.383 120.570 -0.020 0.000 2.994 24 I HA 0.554 4.725 4.170 0.000 0.000 0.306 24 I C -0.442 175.691 176.117 0.027 0.000 1.195 24 I CA -0.816 60.488 61.300 0.006 0.000 1.001 24 I CB 2.077 40.010 38.000 -0.111 0.000 1.244 24 I HN -0.125 nan 8.210 nan 0.000 0.437 25 N N 3.534 122.301 118.700 0.112 0.000 2.469 25 N HA 0.371 5.111 4.740 0.000 0.000 0.239 25 N C -0.472 175.161 175.510 0.204 0.000 1.053 25 N CA -0.311 52.810 53.050 0.119 0.000 0.937 25 N CB 1.276 39.830 38.487 0.111 0.000 1.163 25 N HN 0.500 nan 8.380 nan 0.000 0.509 29 A N -0.181 122.507 122.820 -0.221 0.000 2.454 29 A HA 0.771 5.091 4.320 0.000 0.000 0.302 29 A C -1.927 175.439 177.584 -0.364 0.000 1.079 29 A CA -0.484 51.448 52.037 -0.175 0.000 0.731 29 A CB 1.552 20.483 19.000 -0.114 0.000 1.299 29 A HN 0.073 nan 8.150 nan 0.000 0.413 30 Y N 0.079 120.361 120.300 -0.030 0.000 2.406 30 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 30 Y C 0.205 176.053 175.900 -0.088 0.000 0.975 30 Y CA -0.256 57.815 58.100 -0.049 0.000 1.056 30 Y CB 2.522 40.951 38.460 -0.052 0.000 1.210 30 Y HN 0.923 nan 8.280 nan 0.000 0.448 34 P HA 0.040 nan 4.420 nan 0.000 0.264 34 P C 0.157 177.400 177.300 -0.095 0.000 1.179 34 P CA 0.935 63.812 63.100 -0.372 0.000 0.763 34 P CB 0.258 31.700 31.700 -0.430 0.000 0.806 35 D N -0.281 120.070 120.400 -0.081 0.000 3.077 35 D HA -0.199 4.441 4.640 0.000 0.000 0.217 35 D C -0.202 176.165 176.300 0.113 0.000 1.162 35 D CA 1.384 55.395 54.000 0.018 0.000 0.943 35 D CB -0.946 39.846 40.800 -0.014 0.000 1.122 35 D HN 0.491 nan 8.370 nan 0.000 0.413 39 P HA 0.557 nan 4.420 nan 0.000 0.280 39 P C -0.280 176.865 177.300 -0.259 0.000 1.244 39 P CA -0.125 62.846 63.100 -0.216 0.000 0.784 39 P CB 1.393 32.973 31.700 -0.200 0.000 0.913 40 I N -0.904 119.555 120.570 -0.186 0.000 3.093 40 I HA 0.549 4.720 4.170 0.000 0.000 0.308 40 I C -1.502 174.593 176.117 -0.038 0.000 1.303 40 I CA -1.520 59.678 61.300 -0.170 0.000 0.975 40 I CB 2.428 40.226 38.000 -0.336 0.000 1.286 40 I HN -0.077 nan 8.210 nan 0.000 0.459 41 V N 3.751 123.671 119.914 0.009 0.000 2.326 41 V HA 0.520 4.640 4.120 0.000 0.000 0.281 41 V C -0.039 176.040 176.094 -0.025 0.000 1.015 41 V CA -0.446 61.869 62.300 0.025 0.000 0.823 41 V CB 1.128 33.006 31.823 0.092 0.000 1.009 41 V HN 0.875 nan 8.190 nan 0.000 0.436 42 R N 3.192 123.632 120.500 -0.100 0.000 2.787 42 R HA 0.631 4.971 4.340 0.000 0.000 0.271 42 R C -0.626 175.626 176.300 -0.080 0.000 0.993 42 R CA -0.892 55.105 56.100 -0.172 0.000 0.993 42 R CB 1.411 31.336 30.300 -0.625 0.000 1.155 42 R HN 0.450 nan 8.270 nan 0.000 0.486 43 N N 0.110 118.823 118.700 0.023 0.000 2.434 43 N HA 0.370 5.111 4.740 0.000 0.000 0.266 43 N C -0.761 174.793 175.510 0.073 0.000 1.223 43 N CA -0.134 52.944 53.050 0.048 0.000 0.972 43 N CB 1.711 40.234 38.487 0.060 0.000 1.207 43 N HN 0.593 nan 8.380 nan 0.000 0.525 44 T N -0.510 114.067 114.554 0.038 0.000 2.916 44 T HA 0.484 4.834 4.350 0.000 0.000 0.292 44 T C 0.967 175.670 174.700 0.004 0.000 1.064 44 T CA -0.618 61.504 62.100 0.036 0.000 1.011 44 T CB 1.704 70.584 68.868 0.021 0.000 1.152 44 T HN 0.441 nan 8.240 nan 0.000 0.510 45 A N 0.210 123.025 122.820 -0.007 0.000 2.209 45 A HA 0.007 4.328 4.320 0.000 0.000 0.212 45 A C 1.432 179.015 177.584 -0.001 0.000 1.158 45 A CA 0.946 52.972 52.037 -0.019 0.000 0.742 45 A CB -0.397 18.596 19.000 -0.012 0.000 0.790 45 A HN 0.788 nan 8.150 nan 0.000 0.472 46 D N -0.597 119.806 120.400 0.006 0.000 2.340 46 D HA 0.173 4.813 4.640 0.000 0.000 0.220 46 D C 1.193 177.496 176.300 0.005 0.000 1.039 46 D CA 0.948 54.952 54.000 0.007 0.000 0.866 46 D CB 0.044 40.850 40.800 0.009 0.000 0.913 46 D HN 0.560 nan 8.370 nan 0.000 0.523 47 G N 1.698 110.500 108.800 0.003 0.000 2.182 47 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 47 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 47 G C 0.206 175.107 174.900 0.003 0.000 1.042 47 G CA 0.251 45.353 45.100 0.003 0.000 0.775 47 G HN 0.286 nan 8.290 nan 0.000 0.501 48 K N -1.010 119.393 120.400 0.004 0.000 2.261 48 K HA 0.724 5.044 4.320 0.000 0.000 0.242 48 K C -0.209 176.392 176.600 0.001 0.000 1.083 48 K CA -1.033 55.255 56.287 0.001 0.000 0.880 48 K CB 1.644 34.144 32.500 0.000 0.000 1.353 48 K HN 0.094 nan 8.250 nan 0.000 0.486 49 K N 1.548 121.946 120.400 -0.004 0.000 2.371 49 K HA 0.336 4.656 4.320 0.000 0.000 0.251 49 K C -1.093 175.495 176.600 -0.020 0.000 0.934 49 K CA -0.704 55.578 56.287 -0.009 0.000 0.798 49 K CB 2.321 34.821 32.500 -0.001 0.000 1.204 49 K HN 0.433 nan 8.250 nan 0.000 0.427 50 Q N 1.869 121.648 119.800 -0.035 0.000 2.347 50 Q HA 0.400 4.740 4.340 0.000 0.000 0.271 50 Q C -1.283 174.686 176.000 -0.051 0.000 1.064 50 Q CA -0.806 54.971 55.803 -0.043 0.000 0.800 50 Q CB 2.791 31.501 28.738 -0.046 0.000 1.304 50 Q HN 0.407 nan 8.270 nan 0.000 0.438 51 L N 3.848 125.041 121.223 -0.050 0.000 2.265 51 L HA 0.656 4.996 4.340 0.000 0.000 0.288 51 L C -0.761 176.057 176.870 -0.087 0.000 1.058 51 L CA -0.597 54.212 54.840 -0.052 0.000 0.809 51 L CB 0.778 42.794 42.059 -0.073 0.000 1.179 51 L HN 0.626 nan 8.230 nan 0.000 0.429 52 V N 0.494 120.343 119.914 -0.108 0.000 3.226 52 V HA 0.497 4.617 4.120 0.000 0.000 0.304 52 V C -1.180 174.831 176.094 -0.139 0.000 1.336 52 V CA -1.015 61.214 62.300 -0.118 0.000 1.066 52 V CB 1.911 33.707 31.823 -0.044 0.000 1.087 52 V HN 0.721 nan 8.190 nan 0.000 0.451 53 H N 0.667 119.751 119.070 0.023 0.000 2.489 53 H HA 0.883 5.440 4.556 0.000 0.000 0.322 53 H C 0.175 175.545 175.328 0.069 0.000 1.091 53 H CA 0.434 56.501 56.048 0.033 0.000 1.291 53 H CB 1.755 31.566 29.762 0.082 0.000 1.436 53 H HN 1.212 nan 8.280 nan 0.000 0.480 54 A N 3.194 126.158 122.820 0.240 0.000 2.515 54 A HA 0.524 4.844 4.320 0.000 0.000 0.296 54 A C -0.753 177.125 177.584 0.489 0.000 1.094 54 A CA -0.877 51.350 52.037 0.318 0.000 0.718 54 A CB 1.443 20.630 19.000 0.311 0.000 1.307 54 A HN 0.762 nan 8.150 nan 0.000 0.408 55 R N 0.850 121.582 120.500 0.388 0.000 2.267 55 R HA 0.174 4.514 4.340 0.000 0.000 0.319 55 R C -1.011 175.421 176.300 0.219 0.000 1.067 55 R CA -0.315 55.966 56.100 0.301 0.000 0.936 55 R CB 0.378 30.791 30.300 0.188 0.000 1.006 55 R HN 0.702 nan 8.270 nan 0.000 0.452 56 W N 5.715 126.920 121.300 -0.159 0.000 2.605 56 W HA 0.352 5.012 4.660 0.000 0.000 0.327 56 W C -0.304 175.983 176.519 -0.388 0.000 1.332 56 W CA 0.144 57.083 57.345 -0.676 0.000 1.403 56 W CB 0.294 29.496 29.460 -0.430 0.000 1.452 56 W HN 0.735 nan 8.180 nan 0.000 0.503 57 G N 6.460 115.129 108.800 -0.218 0.000 2.588 57 G HA2 0.034 3.994 3.960 0.000 0.000 0.239 57 G HA3 0.034 3.994 3.960 0.000 0.000 0.239 57 G C -1.145 173.651 174.900 -0.173 0.000 1.275 57 G CA -1.112 43.829 45.100 -0.265 0.000 1.181 57 G HN 0.482 nan 8.290 nan 0.000 0.595 58 L N 2.094 123.221 121.223 -0.161 0.000 2.476 58 L HA 0.360 4.700 4.340 0.000 0.000 0.255 58 L C -1.562 175.205 176.870 -0.171 0.000 1.218 58 L CA -1.789 52.931 54.840 -0.201 0.000 0.819 58 L CB 0.688 42.689 42.059 -0.097 0.000 1.119 58 L HN 0.252 nan 8.230 nan 0.000 0.485 59 P HA 0.037 nan 4.420 nan 0.000 0.269 59 P C -0.995 176.314 177.300 0.015 0.000 1.209 59 P CA 0.087 62.999 63.100 -0.314 0.000 0.776 59 P CB 0.667 31.864 31.700 -0.838 0.000 0.876 60 S N 3.721 119.401 115.700 -0.035 0.000 2.610 60 S HA 0.357 4.827 4.470 0.000 0.000 0.273 60 S C -2.220 172.151 174.600 -0.381 0.000 1.274 60 S CA -1.095 57.015 58.200 -0.151 0.000 1.023 60 S CB -0.241 62.902 63.200 -0.096 0.000 0.962 60 S HN 0.342 nan 8.310 nan 0.000 0.523 61 P HA 0.100 nan 4.420 nan 0.000 0.262 61 P C 0.967 178.045 177.300 -0.370 0.000 1.182 61 P CA 0.087 62.630 63.100 -0.928 0.000 0.761 61 P CB 0.302 31.581 31.700 -0.701 0.000 0.795 62 I N 2.723 123.111 120.570 -0.302 0.000 2.185 62 I HA -0.337 3.833 4.170 0.000 0.000 0.246 62 I C 1.357 177.354 176.117 -0.200 0.000 1.088 62 I CA 1.789 62.950 61.300 -0.231 0.000 1.347 62 I CB -0.079 37.722 38.000 -0.332 0.000 1.041 62 I HN 0.263 nan 8.210 nan 0.000 0.415 63 F N -0.155 119.725 119.950 -0.117 0.000 2.293 63 F HA -0.125 4.402 4.527 0.000 0.000 0.300 63 F C 2.273 178.017 175.800 -0.093 0.000 1.086 63 F CA 0.954 58.899 58.000 -0.092 0.000 1.375 63 F CB -0.969 37.974 39.000 -0.095 0.000 1.045 63 F HN -0.089 nan 8.300 nan 0.000 0.516 64 V N -0.524 119.416 119.914 0.042 0.000 2.358 64 V HA -0.239 3.881 4.120 0.000 0.000 0.246 64 V C 2.413 178.504 176.094 -0.004 0.000 1.047 64 V CA 1.499 63.793 62.300 -0.011 0.000 1.035 64 V CB -0.502 31.271 31.823 -0.082 0.000 0.658 64 V HN 0.252 nan 8.190 nan 0.000 0.452 65 Q N -0.011 119.782 119.800 -0.012 0.000 2.079 65 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 65 Q C 2.265 178.278 176.000 0.023 0.000 0.974 65 Q CA 1.519 57.325 55.803 0.006 0.000 0.840 65 Q CB -0.325 28.422 28.738 0.015 0.000 0.898 65 Q HN 0.608 nan 8.270 nan 0.000 0.430 66 K N 1.131 121.556 120.400 0.042 0.000 2.026 66 K HA -0.169 4.151 4.320 0.000 0.000 0.208 66 K C 2.122 178.754 176.600 0.054 0.000 1.048 66 K CA 1.388 57.713 56.287 0.063 0.000 0.929 66 K CB -0.023 32.550 32.500 0.122 0.000 0.713 66 K HN -0.021 nan 8.250 nan 0.000 0.439 67 K N 0.086 120.521 120.400 0.059 0.000 2.074 67 K HA -0.179 4.141 4.320 0.000 0.000 0.209 67 K C 1.903 178.503 176.600 0.000 0.000 1.048 67 K CA 1.465 57.766 56.287 0.023 0.000 0.926 67 K CB -0.189 32.317 32.500 0.010 0.000 0.713 67 K HN 0.240 nan 8.250 nan 0.000 0.444 68 A N 0.761 123.581 122.820 0.000 0.000 1.930 68 A HA -0.043 4.277 4.320 0.000 0.000 0.217 68 A C 2.280 179.855 177.584 -0.016 0.000 1.175 68 A CA 1.677 53.707 52.037 -0.011 0.000 0.627 68 A CB -0.650 18.345 19.000 -0.009 0.000 0.815 68 A HN 0.486 nan 8.150 nan 0.000 0.443 69 A N -0.145 122.674 122.820 -0.002 0.000 1.930 69 A HA -0.128 4.192 4.320 0.000 0.000 0.217 69 A C 1.908 179.475 177.584 -0.027 0.000 1.175 69 A CA 1.557 53.592 52.037 -0.003 0.000 0.627 69 A CB -0.450 18.563 19.000 0.022 0.000 0.815 69 A HN 0.619 nan 8.150 nan 0.000 0.443 70 E N -0.216 119.973 120.200 -0.018 0.000 2.106 70 E HA -0.055 4.295 4.350 0.000 0.000 0.192 70 E C 2.275 178.824 176.600 -0.084 0.000 0.984 70 E CA 0.832 57.209 56.400 -0.039 0.000 0.806 70 E CB -0.259 29.436 29.700 -0.008 0.000 0.750 70 E HN 0.608 nan 8.360 nan 0.000 0.458 71 A N 1.503 124.285 122.820 -0.064 0.000 1.933 71 A HA -0.196 4.124 4.320 0.000 0.000 0.218 71 A C 2.091 179.615 177.584 -0.100 0.000 1.175 71 A CA 1.395 53.389 52.037 -0.072 0.000 0.628 71 A CB -0.394 18.576 19.000 -0.050 0.000 0.814 71 A HN 0.068 nan 8.150 nan 0.000 0.444 72 R N -0.435 120.006 120.500 -0.100 0.000 2.075 72 R HA -0.056 4.284 4.340 0.000 0.000 0.232 72 R C 2.299 178.471 176.300 -0.213 0.000 1.126 72 R CA 1.312 57.344 56.100 -0.114 0.000 0.963 72 R CB -0.384 29.871 30.300 -0.076 0.000 0.858 72 R HN 0.426 nan 8.270 nan 0.000 0.435 73 A N 1.249 123.882 122.820 -0.311 0.000 1.933 73 A HA -0.188 4.132 4.320 0.000 0.000 0.218 73 A C 1.608 178.803 177.584 -0.648 0.000 1.175 73 A CA 1.857 53.461 52.037 -0.721 0.000 0.628 73 A CB -0.469 18.052 19.000 -0.799 0.000 0.814 73 A HN 0.396 nan 8.150 nan 0.000 0.444 74 D N -0.375 119.820 120.400 -0.341 0.000 2.117 74 D HA -0.168 4.472 4.640 0.000 0.000 0.197 74 D C 1.917 178.115 176.300 -0.170 0.000 0.987 74 D CA 1.640 55.511 54.000 -0.215 0.000 0.829 74 D CB -0.246 40.479 40.800 -0.125 0.000 0.961 74 D HN 0.673 nan 8.370 nan 0.000 0.460 75 K N 0.542 120.850 120.400 -0.153 0.000 2.026 75 K HA -0.149 4.171 4.320 0.000 0.000 0.208 75 K C 2.044 178.583 176.600 -0.102 0.000 1.048 75 K CA 0.769 56.994 56.287 -0.103 0.000 0.929 75 K CB -0.059 32.391 32.500 -0.083 0.000 0.713 75 K HN -0.052 nan 8.250 nan 0.000 0.439 76 L N 1.652 122.785 121.223 -0.150 0.000 2.141 76 L HA -0.087 4.253 4.340 0.000 0.000 0.209 76 L C 2.430 179.266 176.870 -0.057 0.000 1.094 76 L CA 1.609 56.390 54.840 -0.097 0.000 0.763 76 L CB -0.702 41.290 42.059 -0.112 0.000 0.908 76 L HN 0.184 nan 8.230 nan 0.000 0.437 77 K N -0.081 120.238 120.400 -0.135 0.000 2.057 77 K HA -0.086 4.234 4.320 0.000 0.000 0.207 77 K C 2.097 178.698 176.600 0.003 0.000 1.049 77 K CA 1.373 57.652 56.287 -0.013 0.000 0.931 77 K CB -0.265 32.203 32.500 -0.055 0.000 0.714 77 K HN 0.215 nan 8.250 nan 0.000 0.440 78 A N 0.699 123.501 122.820 -0.030 0.000 1.933 78 A HA -0.132 4.188 4.320 0.000 0.000 0.218 78 A C 1.785 179.366 177.584 -0.004 0.000 1.175 78 A CA 1.668 53.696 52.037 -0.015 0.000 0.628 78 A CB -0.356 18.628 19.000 -0.027 0.000 0.814 78 A HN 0.317 nan 8.150 nan 0.000 0.444 79 K N -1.159 119.237 120.400 -0.006 0.000 2.525 79 K HA 0.186 4.506 4.320 0.000 0.000 0.192 79 K C 0.846 177.457 176.600 0.019 0.000 1.029 79 K CA 0.455 56.744 56.287 0.003 0.000 1.029 79 K CB -0.180 32.320 32.500 -0.001 0.000 0.814 79 K HN 0.666 nan 8.250 nan 0.000 0.503 80 G N 2.047 110.866 108.800 0.031 0.000 2.246 80 G HA2 -0.230 3.730 3.960 0.000 0.000 0.273 80 G HA3 -0.230 3.730 3.960 0.000 0.000 0.273 80 G C -0.505 174.432 174.900 0.062 0.000 1.055 80 G CA 0.042 45.171 45.100 0.047 0.000 0.851 80 G HN 0.027 nan 8.290 nan 0.000 0.500 81 K N -0.155 120.296 120.400 0.085 0.000 2.156 81 K HA 0.792 5.112 4.320 0.000 0.000 0.254 81 K C 0.604 177.318 176.600 0.189 0.000 0.950 81 K CA -0.093 56.255 56.287 0.102 0.000 0.849 81 K CB 1.819 34.364 32.500 0.075 0.000 1.100 81 K HN 0.666 nan 8.250 nan 0.000 0.434 82 A N 2.566 125.468 122.820 0.137 0.000 2.407 82 A HA 0.580 4.900 4.320 0.000 0.000 0.248 82 A C -0.344 177.368 177.584 0.214 0.000 1.082 82 A CA 0.019 52.125 52.037 0.116 0.000 0.785 82 A CB -0.391 18.622 19.000 0.023 0.000 1.020 82 A HN 0.627 nan 8.150 nan 0.000 0.489 83 F N -0.794 119.156 119.950 -0.000 0.000 2.741 83 F HA 0.724 5.251 4.527 0.000 0.000 0.313 83 F C -1.427 174.372 175.800 -0.000 0.000 1.153 83 F CA -1.433 56.567 58.000 0.000 0.000 0.931 83 F CB 1.534 40.534 39.000 0.001 0.000 1.335 83 F HN 0.390 nan 8.300 nan 0.000 0.460 84 D N 1.924 122.365 120.400 0.068 0.000 2.386 84 D HA 0.328 4.968 4.640 0.000 0.000 0.247 84 D C 1.021 177.409 176.300 0.147 0.000 1.336 84 D CA -0.451 53.531 54.000 -0.030 0.000 0.976 84 D CB 1.017 41.795 40.800 -0.036 0.000 1.257 84 D HN 0.769 nan 8.370 nan 0.000 0.570 85 I N 1.430 122.134 120.570 0.223 0.000 2.121 85 I HA -0.346 3.824 4.170 0.000 0.000 0.243 85 I C 1.415 177.594 176.117 0.105 0.000 1.047 85 I CA 1.201 62.625 61.300 0.208 0.000 1.308 85 I CB -0.452 37.656 38.000 0.179 0.000 1.015 85 I HN 0.191 nan 8.210 nan 0.000 0.410 86 N N 0.872 119.609 118.700 0.062 0.000 2.104 86 N HA -0.236 4.504 4.740 0.000 0.000 0.190 86 N C 1.941 177.470 175.510 0.031 0.000 1.024 86 N CA 2.085 55.155 53.050 0.034 0.000 0.853 86 N CB -0.378 38.116 38.487 0.013 0.000 1.008 86 N HN 0.526 nan 8.380 nan 0.000 0.424 87 E N 0.468 120.689 120.200 0.036 0.000 2.208 87 E HA 0.017 4.367 4.350 0.000 0.000 0.193 87 E C 1.747 178.375 176.600 0.047 0.000 0.988 87 E CA 0.201 56.620 56.400 0.032 0.000 0.828 87 E CB -0.111 29.607 29.700 0.029 0.000 0.763 87 E HN 0.092 nan 8.360 nan 0.000 0.478 88 L N 0.178 121.446 121.223 0.075 0.000 2.109 88 L HA -0.009 4.331 4.340 0.000 0.000 0.207 88 L C 1.951 178.850 176.870 0.048 0.000 1.086 88 L CA 1.268 56.152 54.840 0.074 0.000 0.760 88 L CB -0.335 41.791 42.059 0.112 0.000 0.910 88 L HN 0.246 nan 8.230 nan 0.000 0.437 89 I N -1.447 119.151 120.570 0.046 0.000 2.394 89 I HA -0.196 3.974 4.170 0.000 0.000 0.251 89 I C 1.573 177.705 176.117 0.026 0.000 1.136 89 I CA 0.382 61.702 61.300 0.034 0.000 1.425 89 I CB -0.189 37.828 38.000 0.029 0.000 1.079 89 I HN 0.160 nan 8.210 nan 0.000 0.425 93 P HA 0.124 nan 4.420 nan 0.000 0.262 93 P C -0.937 176.382 177.300 0.031 0.000 1.182 93 P CA 0.217 63.335 63.100 0.029 0.000 0.761 93 P CB 0.458 32.168 31.700 0.017 0.000 0.795 94 D N 2.139 122.565 120.400 0.044 0.000 2.471 94 D HA 0.165 4.805 4.640 0.000 0.000 0.245 94 D C 0.839 177.148 176.300 0.014 0.000 1.116 94 D CA -0.634 53.389 54.000 0.039 0.000 0.853 94 D CB 0.863 41.716 40.800 0.089 0.000 1.123 94 D HN -0.041 nan 8.370 nan 0.000 0.540 95 R N 2.882 123.372 120.500 -0.017 0.000 2.148 95 R HA 0.209 4.549 4.340 0.000 0.000 0.227 95 R C 0.701 176.955 176.300 -0.077 0.000 1.103 95 R CA 1.358 57.431 56.100 -0.044 0.000 0.983 95 R CB -0.451 29.814 30.300 -0.060 0.000 0.874 95 R HN 0.650 nan 8.270 nan 0.000 0.451 96 G N -1.629 107.126 108.800 -0.074 0.000 2.629 96 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 96 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 96 G C -1.408 173.410 174.900 -0.136 0.000 1.232 96 G CA -0.487 44.548 45.100 -0.109 0.000 0.803 96 G HN 0.159 nan 8.290 nan 0.000 0.638 97 V N 1.771 121.621 119.914 -0.106 0.000 2.378 97 V HA 0.544 4.665 4.120 0.000 0.000 0.288 97 V C 1.482 177.439 176.094 -0.227 0.000 1.016 97 V CA 0.444 62.696 62.300 -0.081 0.000 0.840 97 V CB 1.100 33.040 31.823 0.195 0.000 0.994 97 V HN 1.506 nan 8.190 nan 0.000 0.431 98 T N 0.829 115.131 114.554 -0.419 0.000 3.043 98 T HA 0.103 4.453 4.350 0.000 0.000 0.263 98 T C 0.683 175.069 174.700 -0.525 0.000 1.094 98 T CA 0.408 62.135 62.100 -0.621 0.000 1.127 98 T CB -0.001 68.218 68.868 -1.081 0.000 0.905 98 T HN 0.497 nan 8.240 nan 0.000 0.490 99 N N 0.780 119.226 118.700 -0.424 0.000 2.238 99 N HA 0.532 5.272 4.740 0.000 0.000 0.302 99 N C -1.720 173.607 175.510 -0.305 0.000 1.072 99 N CA -0.577 52.209 53.050 -0.440 0.000 0.792 99 N CB 2.611 40.898 38.487 -0.332 0.000 1.425 99 N HN 0.012 nan 8.380 nan 0.000 0.478 100 V N 2.474 122.164 119.914 -0.373 0.000 2.334 100 V HA 0.334 4.454 4.120 0.000 0.000 0.281 100 V C 1.046 177.043 176.094 -0.163 0.000 1.016 100 V CA -0.401 61.615 62.300 -0.474 0.000 0.832 100 V CB 1.421 32.795 31.823 -0.748 0.000 0.999 100 V HN 0.616 nan 8.190 nan 0.000 0.439 101 R N 4.097 124.597 120.500 0.001 0.000 2.119 101 R HA 0.271 4.611 4.340 0.000 0.000 0.202 101 R C 0.591 176.978 176.300 0.145 0.000 1.114 101 R CA 0.806 56.945 56.100 0.065 0.000 1.089 101 R CB 0.179 30.516 30.300 0.062 0.000 1.000 101 R HN 0.539 nan 8.270 nan 0.000 0.487 102 K N 2.200 122.744 120.400 0.240 0.000 2.220 102 K HA 0.196 4.516 4.320 0.000 0.000 0.283 102 K C 0.197 177.034 176.600 0.396 0.000 1.098 102 K CA -0.037 56.413 56.287 0.272 0.000 0.928 102 K CB 0.587 33.240 32.500 0.254 0.000 1.214 102 K HN 0.175 nan 8.250 nan 0.000 0.442 103 L N 2.218 123.649 121.223 0.346 0.000 2.633 103 L HA -0.130 4.210 4.340 0.000 0.000 0.235 103 L C 1.307 178.471 176.870 0.489 0.000 1.163 103 L CA 0.474 55.599 54.840 0.475 0.000 0.859 103 L CB -0.567 41.713 42.059 0.369 0.000 0.973 103 L HN 0.678 nan 8.230 nan 0.000 0.451 104 N N -0.305 118.610 118.700 0.359 0.000 2.205 104 N HA 0.020 4.760 4.740 0.000 0.000 0.201 104 N C 0.454 176.106 175.510 0.237 0.000 1.128 104 N CA -0.294 52.924 53.050 0.281 0.000 0.867 104 N CB 0.347 38.947 38.487 0.188 0.000 0.996 104 N HN 0.173 nan 8.380 nan 0.000 0.503 105 L N 2.577 123.965 121.223 0.276 0.000 2.462 105 L HA 0.230 4.570 4.340 0.000 0.000 0.272 105 L C -1.352 175.550 176.870 0.053 0.000 1.166 105 L CA -1.441 53.485 54.840 0.144 0.000 0.880 105 L CB 0.840 42.972 42.059 0.121 0.000 1.142 105 L HN -0.142 nan 8.230 nan 0.000 0.473 106 P HA -0.239 nan 4.420 nan 0.000 0.217 106 P C 1.377 178.547 177.300 -0.215 0.000 1.148 106 P CA 1.349 64.400 63.100 -0.081 0.000 0.828 106 P CB -0.032 31.634 31.700 -0.058 0.000 0.783 107 H N -1.975 116.854 119.070 -0.402 0.000 2.387 107 H HA -0.144 4.412 4.556 0.000 0.000 0.299 107 H C 1.474 176.375 175.328 -0.712 0.000 1.099 107 H CA 1.606 57.272 56.048 -0.637 0.000 1.315 107 H CB -0.384 28.874 29.762 -0.839 0.000 1.380 107 H HN 0.280 nan 8.280 nan 0.000 0.513 108 W N 0.612 121.636 121.300 -0.459 0.000 2.737 108 W HA -0.063 4.597 4.660 0.000 0.000 0.262 108 W C 2.770 178.511 176.519 -1.296 0.000 1.282 108 W CA 0.656 57.549 57.345 -0.753 0.000 1.386 108 W CB -0.068 29.127 29.460 -0.441 0.000 1.099 108 W HN 0.208 nan 8.180 nan 0.000 0.621 109 T N 0.354 114.501 114.554 -0.678 0.000 2.802 109 T HA -0.342 4.008 4.350 0.000 0.000 0.269 109 T C 1.709 176.023 174.700 -0.643 0.000 1.062 109 T CA 1.647 63.395 62.100 -0.587 0.000 1.133 109 T CB -0.548 68.209 68.868 -0.185 0.000 0.852 109 T HN 0.396 nan 8.240 nan 0.000 0.485 110 R N -0.694 119.325 120.500 -0.802 0.000 2.236 110 R HA 0.017 4.357 4.340 0.000 0.000 0.208 110 R C 0.885 176.737 176.300 -0.747 0.000 1.036 110 R CA 0.581 56.212 56.100 -0.782 0.000 1.001 110 R CB -0.144 29.540 30.300 -1.028 0.000 0.896 110 R HN 0.498 nan 8.270 nan 0.000 0.464 111 W N 0.166 121.078 121.300 -0.646 0.000 2.764 111 W HA 0.307 4.967 4.660 0.000 0.000 0.427 111 W C -0.323 175.938 176.519 -0.429 0.000 0.896 111 W CA -1.088 55.881 57.345 -0.628 0.000 2.307 111 W CB -0.034 29.033 29.460 -0.654 0.000 1.192 111 W HN 0.003 nan 8.180 nan 0.000 0.731 112 F N 0.205 119.994 119.950 -0.267 0.000 2.695 112 F HA 0.333 4.860 4.527 0.000 0.000 0.303 112 F C 1.846 177.521 175.800 -0.209 0.000 1.091 112 F CA -0.870 56.803 58.000 -0.545 0.000 1.300 112 F CB -0.755 37.461 39.000 -1.307 0.000 1.071 112 F HN -0.249 nan 8.300 nan 0.000 0.578 113 G N -0.047 108.826 108.800 0.122 0.000 2.636 113 G HA2 0.279 4.239 3.960 0.000 0.000 0.246 113 G HA3 0.279 4.239 3.960 0.000 0.000 0.246 113 G C 1.123 176.073 174.900 0.083 0.000 1.216 113 G CA -0.383 44.789 45.100 0.120 0.000 0.854 113 G HN 0.009 nan 8.290 nan 0.000 0.572 114 V N 1.110 121.045 119.914 0.035 0.000 2.392 114 V HA -0.183 3.937 4.120 0.000 0.000 0.249 114 V C 2.848 178.934 176.094 -0.013 0.000 1.059 114 V CA 2.375 64.667 62.300 -0.014 0.000 1.051 114 V CB -0.472 31.343 31.823 -0.013 0.000 0.658 114 V HN 0.934 nan 8.190 nan 0.000 0.455 115 E N -0.470 119.707 120.200 -0.038 0.000 2.401 115 E HA -0.244 4.106 4.350 0.000 0.000 0.199 115 E C 1.223 177.702 176.600 -0.202 0.000 1.023 115 E CA 1.290 57.625 56.400 -0.109 0.000 0.859 115 E CB -0.412 29.182 29.700 -0.177 0.000 0.780 115 E HN 0.716 nan 8.360 nan 0.000 0.523 116 H N 0.632 119.706 119.070 0.006 0.000 2.505 116 H HA 0.277 4.833 4.556 0.000 0.000 0.286 116 H C 0.030 175.393 175.328 0.058 0.000 1.072 116 H CA -0.221 55.737 56.048 -0.150 0.000 1.141 116 H CB 0.435 30.121 29.762 -0.127 0.000 1.550 116 H HN -0.042 nan 8.280 nan 0.000 0.547 117 R N 1.278 121.898 120.500 0.201 0.000 2.404 117 R HA 0.342 4.682 4.340 0.000 0.000 0.291 117 R C 0.241 176.759 176.300 0.363 0.000 1.025 117 R CA -0.259 55.961 56.100 0.199 0.000 0.991 117 R CB 1.294 31.494 30.300 -0.167 0.000 1.053 117 R HN 0.259 nan 8.270 nan 0.000 0.479 118 C N 0.414 120.010 119.300 0.493 0.000 3.241 118 C HA 0.651 5.111 4.460 0.000 0.000 0.312 118 C C -1.099 174.093 174.990 0.337 0.000 1.350 118 C CA -1.219 57.991 59.018 0.320 0.000 1.415 118 C CB 0.909 28.774 27.740 0.208 0.000 1.770 118 C HN 0.540 nan 8.230 nan 0.000 0.466 119 L N 2.112 123.418 121.223 0.137 0.000 2.307 119 L HA 0.671 5.011 4.340 0.000 0.000 0.284 119 L C -0.120 176.780 176.870 0.050 0.000 1.023 119 L CA -0.302 54.553 54.840 0.025 0.000 0.810 119 L CB 1.852 43.749 42.059 -0.270 0.000 1.231 119 L HN 0.729 nan 8.230 nan 0.000 0.423 120 V N 5.793 125.731 119.914 0.040 0.000 2.275 120 V HA 0.341 4.461 4.120 0.000 0.000 0.272 120 V C -2.087 173.829 176.094 -0.296 0.000 1.028 120 V CA -1.599 60.636 62.300 -0.108 0.000 0.810 120 V CB 1.061 32.838 31.823 -0.076 0.000 1.043 120 V HN 0.633 nan 8.190 nan 0.000 0.453 121 P HA 0.137 nan 4.420 nan 0.000 0.264 121 P C -0.645 176.182 177.300 -0.788 0.000 1.193 121 P CA 0.525 63.024 63.100 -1.002 0.000 0.763 121 P CB 1.991 32.953 31.700 -1.230 0.000 0.810 122 V N 3.040 122.393 119.914 -0.934 0.000 2.969 122 V HA 0.389 4.509 4.120 0.000 0.000 0.304 122 V C 0.735 176.526 176.094 -0.506 0.000 1.192 122 V CA 0.057 61.997 62.300 -0.600 0.000 0.962 122 V CB 2.196 33.431 31.823 -0.980 0.000 1.045 122 V HN 0.684 nan 8.190 nan 0.000 0.428 123 T N 0.600 115.014 114.554 -0.234 0.000 2.990 123 T HA 0.412 4.763 4.350 0.000 0.000 0.250 123 T C 0.424 175.101 174.700 -0.038 0.000 1.041 123 T CA 0.570 62.565 62.100 -0.176 0.000 1.010 123 T CB -0.083 68.700 68.868 -0.142 0.000 1.003 123 T HN 1.703 nan 8.240 nan 0.000 0.499 124 S N 0.843 116.604 115.700 0.102 0.000 2.558 124 S HA 0.651 5.121 4.470 0.000 0.000 0.277 124 S C -1.341 173.564 174.600 0.510 0.000 1.143 124 S CA -1.337 57.005 58.200 0.236 0.000 0.865 124 S CB 0.945 64.270 63.200 0.208 0.000 1.102 124 S HN 0.613 nan 8.310 nan 0.000 0.454 125 F N 0.146 120.339 119.950 0.406 0.000 2.576 125 F HA 1.003 5.530 4.527 0.000 0.000 0.313 125 F C -0.339 175.528 175.800 0.112 0.000 1.078 125 F CA -1.071 57.145 58.000 0.361 0.000 0.921 125 F CB 1.153 40.355 39.000 0.336 0.000 1.232 125 F HN 0.923 nan 8.300 nan 0.000 0.459 126 A N 1.842 124.561 122.820 -0.167 0.000 2.306 126 A HA 0.808 5.128 4.320 0.000 0.000 0.330 126 A C -0.790 176.706 177.584 -0.147 0.000 1.146 126 A CA -0.581 51.074 52.037 -0.637 0.000 0.827 126 A CB 1.003 19.105 19.000 -1.497 0.000 1.178 126 A HN 0.733 nan 8.150 nan 0.000 0.490 127 E N 1.044 121.167 120.200 -0.128 0.000 2.272 127 E HA 0.411 4.761 4.350 0.000 0.000 0.269 127 E C -2.845 173.661 176.600 -0.157 0.000 0.877 127 E CA -2.039 54.274 56.400 -0.144 0.000 0.755 127 E CB 1.668 31.378 29.700 0.016 0.000 1.192 127 E HN 0.286 nan 8.360 nan 0.000 0.422 128 P HA 0.008 nan 4.420 nan 0.000 0.264 128 P C -0.320 176.986 177.300 0.010 0.000 1.193 128 P CA 0.268 63.323 63.100 -0.075 0.000 0.763 128 P CB 0.457 32.125 31.700 -0.054 0.000 0.810 129 D N 4.794 125.213 120.400 0.031 0.000 2.483 129 D HA 0.141 4.781 4.640 0.000 0.000 0.281 129 D C -1.507 174.824 176.300 0.052 0.000 1.174 129 D CA -2.291 51.743 54.000 0.056 0.000 0.938 129 D CB 0.510 41.334 40.800 0.041 0.000 1.002 129 D HN 0.165 nan 8.370 nan 0.000 0.501 130 P HA -0.089 nan 4.420 nan 0.000 0.222 130 P C 1.116 178.438 177.300 0.038 0.000 1.147 130 P CA 0.451 63.577 63.100 0.043 0.000 0.790 130 P CB 0.340 32.067 31.700 0.045 0.000 0.780 131 A N 0.081 122.927 122.820 0.044 0.000 2.067 131 A HA -0.030 4.290 4.320 0.000 0.000 0.219 131 A C 2.125 179.728 177.584 0.031 0.000 1.158 131 A CA 1.359 53.418 52.037 0.037 0.000 0.661 131 A CB -0.971 18.054 19.000 0.042 0.000 0.801 131 A HN 0.197 nan 8.150 nan 0.000 0.452 132 S N -0.802 114.917 115.700 0.033 0.000 2.557 132 S HA 0.136 4.606 4.470 0.000 0.000 0.223 132 S C 0.657 175.275 174.600 0.031 0.000 0.969 132 S CA -0.409 57.808 58.200 0.030 0.000 0.927 132 S CB -0.043 63.176 63.200 0.031 0.000 0.806 132 S HN 0.609 nan 8.310 nan 0.000 0.489 133 K N 2.537 122.954 120.400 0.029 0.000 2.355 133 K HA 0.047 4.367 4.320 0.000 0.000 0.270 133 K C 0.569 177.182 176.600 0.021 0.000 1.003 133 K CA -0.139 56.164 56.287 0.026 0.000 0.957 133 K CB 0.490 33.001 32.500 0.019 0.000 0.939 133 K HN 0.295 nan 8.250 nan 0.000 0.482 134 Q N 1.602 121.414 119.800 0.021 0.000 2.177 134 Q HA 0.077 4.417 4.340 0.000 0.000 0.183 134 Q C 0.818 176.825 176.000 0.011 0.000 1.040 134 Q CA -0.437 55.376 55.803 0.017 0.000 1.089 134 Q CB 0.226 28.976 28.738 0.019 0.000 1.130 134 Q HN 0.645 nan 8.270 nan 0.000 0.575 135 E N 0.254 120.459 120.200 0.009 0.000 2.002 135 E HA -0.111 4.239 4.350 0.000 0.000 0.205 135 E C 0.912 177.513 176.600 0.003 0.000 1.020 135 E CA 2.180 58.584 56.400 0.006 0.000 0.856 135 E CB -0.871 28.832 29.700 0.006 0.000 0.788 135 E HN 0.768 nan 8.360 nan 0.000 0.477 136 G N -0.429 108.373 108.800 0.003 0.000 4.098 136 G HA2 0.506 4.466 3.960 0.000 0.000 0.300 136 G HA3 0.506 4.466 3.960 0.000 0.000 0.300 136 G C 0.052 174.951 174.900 -0.002 0.000 1.187 136 G CA 0.069 45.168 45.100 -0.001 0.000 0.964 136 G HN 0.398 nan 8.290 nan 0.000 0.559 137 G N -0.274 108.527 108.800 0.002 0.000 2.552 137 G HA2 0.440 4.400 3.960 0.000 0.000 0.324 137 G HA3 0.440 4.400 3.960 0.000 0.000 0.324 137 G C -0.258 174.637 174.900 -0.008 0.000 1.217 137 G CA -0.934 44.169 45.100 0.005 0.000 0.989 137 G HN 0.336 nan 8.290 nan 0.000 0.490 138 N N -1.412 117.283 118.700 -0.008 0.000 2.467 138 N HA 0.252 4.993 4.740 0.000 0.000 0.262 138 N C -0.148 175.360 175.510 -0.002 0.000 1.234 138 N CA -0.619 52.399 53.050 -0.054 0.000 0.952 138 N CB 1.496 39.920 38.487 -0.105 0.000 1.158 138 N HN 0.115 nan 8.380 nan 0.000 0.463 139 V N 3.533 123.430 119.914 -0.028 0.000 2.479 139 V HA 0.107 4.227 4.120 0.000 0.000 0.281 139 V C -1.459 174.692 176.094 0.096 0.000 1.031 139 V CA -0.759 61.556 62.300 0.024 0.000 1.038 139 V CB 0.226 32.051 31.823 0.004 0.000 0.981 139 V HN 0.651 nan 8.190 nan 0.000 0.478 140 P HA 0.338 nan 4.420 nan 0.000 0.282 140 P C -0.896 176.454 177.300 0.083 0.000 1.287 140 P CA -0.699 62.473 63.100 0.119 0.000 0.792 140 P CB 1.350 33.107 31.700 0.094 0.000 1.163 141 N N -1.491 117.253 118.700 0.074 0.000 2.453 141 N HA 0.574 5.314 4.740 0.000 0.000 0.290 141 N C -1.004 174.457 175.510 -0.081 0.000 1.250 141 N CA -0.531 52.483 53.050 -0.060 0.000 0.815 141 N CB 2.037 40.385 38.487 -0.231 0.000 1.381 141 N HN 0.446 nan 8.380 nan 0.000 0.510 142 A N 0.438 123.144 122.820 -0.190 0.000 2.318 142 A HA 0.604 4.924 4.320 0.000 0.000 0.317 142 A C -1.608 175.727 177.584 -0.414 0.000 1.159 142 A CA -0.606 51.299 52.037 -0.219 0.000 0.799 142 A CB 0.385 19.268 19.000 -0.195 0.000 1.194 142 A HN 0.591 nan 8.150 nan 0.000 0.479 143 W N 2.087 123.192 121.300 -0.325 0.000 2.391 143 W HA 0.636 5.296 4.660 0.000 0.000 0.311 143 W C -0.704 175.494 176.519 -0.536 0.000 1.087 143 W CA -0.149 57.030 57.345 -0.277 0.000 1.209 143 W CB 1.024 30.390 29.460 -0.155 0.000 1.273 143 W HN 0.526 nan 8.180 nan 0.000 0.482 144 F N 2.250 121.986 119.950 -0.358 0.000 2.470 144 F HA 0.833 5.361 4.527 0.000 0.000 0.329 144 F C 0.635 176.233 175.800 -0.337 0.000 1.072 144 F CA -0.999 56.717 58.000 -0.474 0.000 0.989 144 F CB 1.467 39.898 39.000 -0.948 0.000 1.193 144 F HN 0.374 nan 8.300 nan 0.000 0.481 145 A N 1.487 124.309 122.820 0.003 0.000 2.599 145 A HA 0.627 4.947 4.320 0.000 0.000 0.290 145 A C 0.339 177.947 177.584 0.040 0.000 1.101 145 A CA -0.816 51.233 52.037 0.020 0.000 0.674 145 A CB 1.556 20.553 19.000 -0.006 0.000 1.277 145 A HN 0.697 nan 8.150 nan 0.000 0.419 146 R N 0.385 120.894 120.500 0.016 0.000 2.075 146 R HA 0.043 4.383 4.340 0.000 0.000 0.232 146 R C -0.011 176.296 176.300 0.012 0.000 1.126 146 R CA 2.859 58.967 56.100 0.014 0.000 0.963 146 R CB -0.249 30.040 30.300 -0.020 0.000 0.858 146 R HN 0.927 nan 8.270 nan 0.000 0.435 147 D N -3.220 117.179 120.400 -0.002 0.000 2.768 147 D HA 0.109 4.749 4.640 0.000 0.000 0.327 147 D C -0.040 176.251 176.300 -0.015 0.000 1.302 147 D CA -0.692 53.306 54.000 -0.003 0.000 0.897 147 D CB 0.028 40.828 40.800 0.001 0.000 1.420 147 D HN -0.028 nan 8.370 nan 0.000 0.494 148 E N -0.633 119.558 120.200 -0.016 0.000 2.268 148 E HA -0.054 4.296 4.350 0.000 0.000 0.195 148 E C 1.465 178.048 176.600 -0.028 0.000 0.995 148 E CA 1.068 57.453 56.400 -0.025 0.000 0.836 148 E CB -0.126 29.561 29.700 -0.023 0.000 0.763 148 E HN 0.490 nan 8.360 nan 0.000 0.491 149 A N 1.012 123.820 122.820 -0.020 0.000 2.208 149 A HA -0.030 4.290 4.320 0.000 0.000 0.209 149 A C 0.455 178.021 177.584 -0.029 0.000 1.161 149 A CA 0.068 52.093 52.037 -0.020 0.000 0.782 149 A CB -0.137 18.859 19.000 -0.006 0.000 0.816 149 A HN 0.108 nan 8.150 nan 0.000 0.477 150 K N 0.739 121.118 120.400 -0.035 0.000 3.393 150 K HA -0.107 4.213 4.320 0.000 0.000 0.272 150 K C -0.477 176.082 176.600 -0.068 0.000 1.004 150 K CA 0.429 56.684 56.287 -0.052 0.000 0.764 150 K CB -1.956 30.508 32.500 -0.060 0.000 1.373 150 K HN 0.454 nan 8.250 nan 0.000 0.458 151 S N 0.972 116.640 115.700 -0.054 0.000 2.560 151 S HA 0.104 4.574 4.470 0.000 0.000 0.284 151 S C 0.731 175.243 174.600 -0.147 0.000 1.327 151 S CA -0.687 57.481 58.200 -0.053 0.000 1.055 151 S CB 0.701 63.897 63.200 -0.007 0.000 0.868 151 S HN 0.346 nan 8.310 nan 0.000 0.506 155 F N 1.940 121.605 119.950 -0.475 0.000 2.382 155 F HA 0.583 5.110 4.527 0.000 0.000 0.331 155 F C 0.809 176.304 175.800 -0.508 0.000 1.121 155 F CA -0.872 56.744 58.000 -0.640 0.000 1.183 155 F CB 0.860 39.170 39.000 -1.149 0.000 1.207 155 F HN 0.510 nan 8.300 nan 0.000 0.555 156 A N 2.329 124.906 122.820 -0.405 0.000 2.539 156 A HA 0.557 4.877 4.320 0.000 0.000 0.306 156 A C 0.481 177.800 177.584 -0.443 0.000 1.392 156 A CA 0.065 51.450 52.037 -1.087 0.000 1.060 156 A CB -1.048 17.065 19.000 -1.477 0.000 1.134 156 A HN 0.863 nan 8.150 nan 0.000 0.542 157 G N 0.920 109.722 108.800 0.003 0.000 2.462 157 G HA2 0.614 4.574 3.960 0.000 0.000 0.319 157 G HA3 0.614 4.574 3.960 0.000 0.000 0.319 157 G C -0.539 174.734 174.900 0.623 0.000 1.171 157 G CA -0.611 44.717 45.100 0.380 0.000 0.920 157 G HN 0.622 nan 8.290 nan 0.000 0.499 158 I N 0.472 121.304 120.570 0.436 0.000 2.533 158 I HA 0.318 4.488 4.170 0.000 0.000 0.290 158 I C -0.690 175.575 176.117 0.246 0.000 1.056 158 I CA -0.913 60.583 61.300 0.327 0.000 1.057 158 I CB 2.519 40.631 38.000 0.186 0.000 1.240 158 I HN 0.862 nan 8.210 nan 0.000 0.423 159 H N 4.525 123.674 119.070 0.131 0.000 2.731 159 H HA 0.831 5.387 4.556 0.000 0.000 0.368 159 H C -1.746 173.558 175.328 -0.040 0.000 1.168 159 H CA -0.987 55.108 56.048 0.079 0.000 1.181 159 H CB 1.986 31.837 29.762 0.148 0.000 1.743 159 H HN 0.174 nan 8.280 nan 0.000 0.547 160 V N 3.947 123.749 119.914 -0.188 0.000 2.419 160 V HA 0.339 4.459 4.120 0.000 0.000 0.287 160 V C -2.401 173.741 176.094 0.080 0.000 1.017 160 V CA -1.576 60.532 62.300 -0.319 0.000 0.844 160 V CB 1.402 32.758 31.823 -0.777 0.000 1.011 160 V HN 0.828 nan 8.190 nan 0.000 0.429 161 P HA 0.153 nan 4.420 nan 0.000 0.277 161 P C -0.471 176.980 177.300 0.251 0.000 1.240 161 P CA -0.014 63.247 63.100 0.268 0.000 0.798 161 P CB 0.697 32.562 31.700 0.275 0.000 0.979 162 Q N -0.593 119.336 119.800 0.215 0.000 2.429 162 Q HA -0.196 4.144 4.340 0.000 0.000 0.365 162 Q C -0.694 175.434 176.000 0.213 0.000 1.384 162 Q CA 1.270 57.181 55.803 0.179 0.000 1.089 162 Q CB -1.539 27.273 28.738 0.123 0.000 1.264 162 Q HN 0.681 nan 8.270 nan 0.000 0.342 163 W N 1.782 123.115 121.300 0.055 0.000 2.390 163 W HA 0.421 5.082 4.660 0.000 0.000 0.312 163 W C -0.086 176.461 176.519 0.045 0.000 1.123 163 W CA -0.787 56.586 57.345 0.046 0.000 1.202 163 W CB 0.931 30.403 29.460 0.020 0.000 1.251 163 W HN 0.111 nan 8.180 nan 0.000 0.511 164 K N 4.402 124.514 120.400 -0.481 0.000 2.183 164 K HA 0.417 4.737 4.320 0.000 0.000 0.274 164 K C -0.659 175.795 176.600 -0.243 0.000 1.009 164 K CA 0.028 56.156 56.287 -0.265 0.000 0.888 164 K CB 1.012 33.361 32.500 -0.251 0.000 1.078 164 K HN 0.573 nan 8.250 nan 0.000 0.459 165 S N 0.455 116.153 115.700 -0.003 0.000 2.688 165 S HA 0.134 4.604 4.470 0.000 0.000 0.269 165 S C -1.278 173.375 174.600 0.088 0.000 1.060 165 S CA -1.123 57.124 58.200 0.078 0.000 0.844 165 S CB 0.645 64.006 63.200 0.268 0.000 1.095 165 S HN 0.173 nan 8.310 nan 0.000 0.466 166 V N 3.326 123.286 119.914 0.077 0.000 2.389 166 V HA 0.380 4.500 4.120 0.000 0.000 0.264 166 V C 1.215 177.351 176.094 0.070 0.000 1.049 166 V CA -0.504 61.833 62.300 0.061 0.000 0.932 166 V CB 0.626 32.475 31.823 0.043 0.000 1.011 166 V HN 0.839 nan 8.190 nan 0.000 0.475 167 R N 3.098 123.639 120.500 0.068 0.000 2.090 167 R HA 0.218 4.558 4.340 0.000 0.000 0.219 167 R C 0.334 176.657 176.300 0.037 0.000 1.100 167 R CA 0.663 56.798 56.100 0.058 0.000 0.991 167 R CB 0.202 30.540 30.300 0.064 0.000 0.893 167 R HN 0.473 nan 8.270 nan 0.000 0.443 168 K N 0.666 121.088 120.400 0.037 0.000 2.463 168 K HA 0.164 4.484 4.320 0.000 0.000 0.255 168 K C 0.625 177.241 176.600 0.027 0.000 0.942 168 K CA -0.271 56.033 56.287 0.028 0.000 0.814 168 K CB 3.119 35.635 32.500 0.028 0.000 1.122 168 K HN -0.247 nan 8.250 nan 0.000 0.425 169 V N 4.254 124.181 119.914 0.022 0.000 2.363 169 V HA -0.327 3.793 4.120 0.000 0.000 0.254 169 V C 2.281 178.387 176.094 0.020 0.000 1.074 169 V CA 2.314 64.626 62.300 0.020 0.000 1.069 169 V CB -0.316 31.516 31.823 0.015 0.000 0.659 169 V HN 0.804 nan 8.190 nan 0.000 0.455 170 R N -0.247 120.265 120.500 0.020 0.000 2.073 170 R HA -0.203 4.137 4.340 0.000 0.000 0.234 170 R C 1.890 178.204 176.300 0.022 0.000 1.134 170 R CA 2.547 58.659 56.100 0.020 0.000 0.952 170 R CB -0.484 29.828 30.300 0.020 0.000 0.850 170 R HN 0.672 nan 8.270 nan 0.000 0.433 171 D N -0.606 119.810 120.400 0.026 0.000 2.348 171 D HA 0.115 4.755 4.640 0.000 0.000 0.216 171 D C 0.960 177.276 176.300 0.028 0.000 0.970 171 D CA 1.017 55.034 54.000 0.028 0.000 0.889 171 D CB 0.267 41.088 40.800 0.035 0.000 0.912 171 D HN 0.561 nan 8.370 nan 0.000 0.524 172 G N 0.425 109.241 108.800 0.027 0.000 2.562 172 G HA2 -0.277 3.684 3.960 0.000 0.000 0.250 172 G HA3 -0.277 3.684 3.960 0.000 0.000 0.250 172 G C -0.572 174.345 174.900 0.028 0.000 1.269 172 G CA -0.733 44.382 45.100 0.024 0.000 0.919 172 G HN 0.197 nan 8.290 nan 0.000 0.574 173 L N 2.496 123.732 121.223 0.022 0.000 2.360 173 L HA 0.624 4.964 4.340 0.000 0.000 0.276 173 L C 1.263 178.146 176.870 0.023 0.000 1.121 173 L CA 1.185 56.036 54.840 0.019 0.000 0.845 173 L CB -0.014 42.047 42.059 0.004 0.000 1.143 173 L HN 1.394 nan 8.230 nan 0.000 0.452 174 T N 0.290 114.865 114.554 0.034 0.000 2.883 174 T HA 0.568 4.918 4.350 0.000 0.000 0.296 174 T C -0.259 174.471 174.700 0.051 0.000 1.117 174 T CA -0.684 61.442 62.100 0.043 0.000 1.006 174 T CB 1.791 70.694 68.868 0.058 0.000 1.191 174 T HN 0.442 nan 8.240 nan 0.000 0.508 175 T N 2.471 117.059 114.554 0.057 0.000 2.772 175 T HA 0.576 4.926 4.350 0.000 0.000 0.288 175 T C -1.239 173.528 174.700 0.111 0.000 0.994 175 T CA -0.633 61.509 62.100 0.070 0.000 0.951 175 T CB 0.531 69.426 68.868 0.045 0.000 0.933 175 T HN 0.644 nan 8.240 nan 0.000 0.447 176 D N 2.117 122.614 120.400 0.162 0.000 2.601 176 D HA 0.254 4.894 4.640 0.000 0.000 0.230 176 D C -1.094 175.329 176.300 0.205 0.000 1.106 176 D CA -0.703 53.401 54.000 0.172 0.000 0.873 176 D CB 2.072 42.973 40.800 0.168 0.000 1.515 176 D HN 0.337 nan 8.370 nan 0.000 0.468 177 D N 1.481 121.996 120.400 0.192 0.000 2.295 177 D HA 0.322 4.962 4.640 0.000 0.000 0.248 177 D C 0.029 176.465 176.300 0.227 0.000 1.154 177 D CA -0.027 54.100 54.000 0.212 0.000 0.857 177 D CB 1.500 42.416 40.800 0.193 0.000 1.117 177 D HN 0.175 nan 8.370 nan 0.000 0.468 178 L N 2.578 123.919 121.223 0.197 0.000 2.322 178 L HA 0.574 4.914 4.340 0.000 0.000 0.269 178 L C -0.476 176.538 176.870 0.241 0.000 1.012 178 L CA -1.217 53.714 54.840 0.152 0.000 0.815 178 L CB 1.175 43.212 42.059 -0.037 0.000 1.295 178 L HN 0.399 nan 8.230 nan 0.000 0.438 179 Y N -0.392 119.978 120.300 0.116 0.000 2.597 179 Y HA 0.891 5.442 4.550 0.000 0.000 0.340 179 Y C -0.613 175.410 175.900 0.206 0.000 1.097 179 Y CA -0.763 57.426 58.100 0.149 0.000 1.037 179 Y CB 1.850 40.419 38.460 0.182 0.000 1.305 179 Y HN 0.618 nan 8.280 nan 0.000 0.463 180 G N 1.139 110.063 108.800 0.208 0.000 2.721 180 G HA2 0.677 4.637 3.960 0.000 0.000 0.296 180 G HA3 0.677 4.637 3.960 0.000 0.000 0.296 180 G C -2.123 172.898 174.900 0.202 0.000 1.383 180 G CA -0.738 44.399 45.100 0.063 0.000 0.788 180 G HN 1.169 nan 8.290 nan 0.000 0.500 181 F N -1.880 118.056 119.950 -0.022 0.000 2.645 181 F HA 0.799 5.326 4.527 0.000 0.000 0.310 181 F C -1.257 174.432 175.800 -0.184 0.000 1.102 181 F CA -1.555 56.378 58.000 -0.112 0.000 0.952 181 F CB 0.974 39.837 39.000 -0.229 0.000 1.326 181 F HN 0.395 nan 8.300 nan 0.000 0.456 182 L N 1.955 123.222 121.223 0.073 0.000 2.439 182 L HA 0.598 4.938 4.340 0.000 0.000 0.269 182 L C 0.588 177.459 176.870 0.002 0.000 1.179 182 L CA 0.340 55.172 54.840 -0.013 0.000 0.828 182 L CB 1.157 43.224 42.059 0.014 0.000 1.106 182 L HN 0.980 nan 8.230 nan 0.000 0.467 183 T N -1.761 112.767 114.554 -0.044 0.000 2.888 183 T HA 0.852 5.202 4.350 0.000 0.000 0.288 183 T C -0.245 174.441 174.700 -0.023 0.000 1.063 183 T CA -0.669 61.407 62.100 -0.040 0.000 1.010 183 T CB 2.118 70.949 68.868 -0.061 0.000 1.214 183 T HN 0.631 nan 8.240 nan 0.000 0.533 184 T N -1.040 113.499 114.554 -0.026 0.000 2.665 184 T HA 0.343 4.693 4.350 0.000 0.000 0.303 184 T C -1.705 172.984 174.700 -0.019 0.000 1.334 184 T CA -0.677 61.415 62.100 -0.014 0.000 1.011 184 T CB 1.250 70.109 68.868 -0.016 0.000 1.573 184 T HN 0.692 nan 8.240 nan 0.000 0.492 185 D N 3.249 123.641 120.400 -0.013 0.000 2.455 185 D HA 0.236 4.876 4.640 0.000 0.000 0.241 185 D C -1.976 174.312 176.300 -0.021 0.000 1.138 185 D CA -0.398 53.591 54.000 -0.018 0.000 0.877 185 D CB 0.918 41.713 40.800 -0.009 0.000 1.187 185 D HN 0.351 nan 8.370 nan 0.000 0.451 186 P HA 0.061 nan 4.420 nan 0.000 0.277 186 P C -0.344 176.954 177.300 -0.004 0.000 1.240 186 P CA -0.459 62.630 63.100 -0.019 0.000 0.798 186 P CB 1.209 32.895 31.700 -0.024 0.000 0.979 187 N N 0.815 119.519 118.700 0.006 0.000 2.495 187 N HA 0.118 4.858 4.740 0.000 0.000 0.294 187 N C 0.286 175.818 175.510 0.036 0.000 1.276 187 N CA -0.787 52.275 53.050 0.020 0.000 0.973 187 N CB 0.458 38.961 38.487 0.027 0.000 1.143 187 N HN 0.202 nan 8.380 nan 0.000 0.589 188 D N -0.320 120.105 120.400 0.042 0.000 2.221 188 D HA -0.126 4.514 4.640 0.000 0.000 0.204 188 D C 1.720 178.067 176.300 0.078 0.000 0.982 188 D CA 0.793 54.823 54.000 0.051 0.000 0.857 188 D CB -0.159 40.666 40.800 0.043 0.000 0.934 188 D HN 0.384 nan 8.370 nan 0.000 0.475 189 L N 0.386 121.669 121.223 0.100 0.000 2.072 189 L HA -0.105 4.235 4.340 0.000 0.000 0.205 189 L C 2.199 179.208 176.870 0.233 0.000 1.079 189 L CA 1.195 56.133 54.840 0.164 0.000 0.752 189 L CB -0.162 42.014 42.059 0.196 0.000 0.906 189 L HN -0.156 nan 8.230 nan 0.000 0.436 190 V N -0.744 119.260 119.914 0.150 0.000 2.379 190 V HA -0.176 3.944 4.120 0.000 0.000 0.243 190 V C 2.487 178.656 176.094 0.126 0.000 1.035 190 V CA 1.526 63.889 62.300 0.106 0.000 1.035 190 V CB -0.600 31.171 31.823 -0.088 0.000 0.673 190 V HN 0.428 nan 8.190 nan 0.000 0.457 191 K N 0.576 121.019 120.400 0.072 0.000 2.077 191 K HA -0.239 4.082 4.320 0.000 0.000 0.213 191 K C -0.274 176.365 176.600 0.065 0.000 1.051 191 K CA 2.295 58.609 56.287 0.046 0.000 0.929 191 K CB -1.082 31.433 32.500 0.024 0.000 0.715 191 K HN 0.386 nan 8.250 nan 0.000 0.451 192 P HA -0.109 nan 4.420 nan 0.000 0.222 192 P C 0.817 178.177 177.300 0.099 0.000 1.147 192 P CA 1.165 64.312 63.100 0.077 0.000 0.790 192 P CB 0.140 31.885 31.700 0.076 0.000 0.780 193 I N -3.759 116.901 120.570 0.150 0.000 2.729 193 I HA 0.047 4.217 4.170 0.000 0.000 0.256 193 I C 1.205 177.458 176.117 0.227 0.000 1.115 193 I CA 0.310 61.721 61.300 0.185 0.000 1.446 193 I CB 0.077 38.238 38.000 0.269 0.000 1.176 193 I HN -0.044 nan 8.210 nan 0.000 0.446 194 H N 1.091 120.215 119.070 0.091 0.000 2.823 194 H HA 0.199 4.755 4.556 0.000 0.000 0.332 194 H C 0.022 175.370 175.328 0.033 0.000 0.980 194 H CA -0.187 55.895 56.048 0.057 0.000 1.286 194 H CB 1.961 31.756 29.762 0.056 0.000 1.541 194 H HN 0.078 nan 8.280 nan 0.000 0.521 195 E N 3.938 124.003 120.200 -0.226 0.000 2.276 195 E HA -0.075 4.275 4.350 0.000 0.000 0.193 195 E C 1.731 178.140 176.600 -0.318 0.000 0.983 195 E CA 0.064 56.343 56.400 -0.200 0.000 0.861 195 E CB 0.466 30.106 29.700 -0.100 0.000 0.817 195 E HN 0.602 nan 8.360 nan 0.000 0.485 196 K N 0.102 120.154 120.400 -0.581 0.000 2.044 196 K HA -0.149 4.172 4.320 0.000 0.000 0.210 196 K C 0.188 176.627 176.600 -0.268 0.000 1.049 196 K CA 1.423 57.465 56.287 -0.408 0.000 0.927 196 K CB 0.013 32.273 32.500 -0.400 0.000 0.713 196 K HN 0.155 nan 8.250 nan 0.000 0.443 200 V N 1.587 121.458 119.914 -0.072 0.000 2.530 200 V HA 0.336 4.456 4.120 0.000 0.000 0.282 200 V C 0.442 176.463 176.094 -0.121 0.000 1.048 200 V CA -0.022 62.219 62.300 -0.099 0.000 0.997 200 V CB 0.644 32.395 31.823 -0.121 0.000 0.987 200 V HN 0.342 nan 8.190 nan 0.000 0.477 201 L N 5.927 127.062 121.223 -0.147 0.000 2.386 201 L HA 0.586 4.926 4.340 0.000 0.000 0.271 201 L C -0.752 176.025 176.870 -0.155 0.000 0.993 201 L CA -0.441 54.283 54.840 -0.194 0.000 0.819 201 L CB 2.029 43.971 42.059 -0.195 0.000 1.294 201 L HN 0.435 nan 8.230 nan 0.000 0.414 202 L N 4.374 125.497 121.223 -0.166 0.000 2.280 202 L HA 0.397 4.737 4.340 0.000 0.000 0.287 202 L C 0.561 177.409 176.870 -0.036 0.000 1.023 202 L CA -0.304 54.490 54.840 -0.075 0.000 0.819 202 L CB 1.504 43.522 42.059 -0.069 0.000 1.212 202 L HN 0.668 nan 8.230 nan 0.000 0.420 203 L N 1.614 122.842 121.223 0.010 0.000 2.463 203 L HA 0.136 4.476 4.340 0.000 0.000 0.219 203 L C 1.008 177.975 176.870 0.160 0.000 1.088 203 L CA 0.365 55.229 54.840 0.040 0.000 0.849 203 L CB 0.320 42.396 42.059 0.028 0.000 1.012 203 L HN 0.736 nan 8.230 nan 0.000 0.468 204 T N -4.463 110.204 114.554 0.190 0.000 2.930 204 T HA 0.286 4.636 4.350 0.000 0.000 0.290 204 T C 0.674 175.589 174.700 0.357 0.000 1.052 204 T CA -0.770 61.493 62.100 0.271 0.000 1.017 204 T CB 2.477 71.437 68.868 0.154 0.000 1.137 204 T HN -0.064 nan 8.240 nan 0.000 0.511 205 R N 0.456 121.158 120.500 0.337 0.000 2.096 205 R HA -0.100 4.240 4.340 0.000 0.000 0.235 205 R C 2.141 178.538 176.300 0.162 0.000 1.127 205 R CA 1.740 57.999 56.100 0.265 0.000 0.968 205 R CB -0.215 30.066 30.300 -0.031 0.000 0.861 205 R HN 0.814 nan 8.270 nan 0.000 0.440 206 E N 0.755 121.023 120.200 0.114 0.000 2.110 206 E HA -0.232 4.118 4.350 0.000 0.000 0.193 206 E C 1.520 178.184 176.600 0.106 0.000 0.988 206 E CA 1.467 57.919 56.400 0.086 0.000 0.804 206 E CB -0.310 29.428 29.700 0.064 0.000 0.745 206 E HN 0.588 nan 8.360 nan 0.000 0.458 207 E N 0.682 120.956 120.200 0.124 0.000 2.107 207 E HA -0.099 4.251 4.350 0.000 0.000 0.191 207 E C 2.240 178.937 176.600 0.162 0.000 0.982 207 E CA 1.677 58.153 56.400 0.127 0.000 0.809 207 E CB -0.200 29.559 29.700 0.099 0.000 0.756 207 E HN 0.498 nan 8.360 nan 0.000 0.459 208 T N -0.265 114.381 114.554 0.154 0.000 2.821 208 T HA -0.100 4.250 4.350 0.000 0.000 0.267 208 T C 1.706 176.502 174.700 0.160 0.000 1.046 208 T CA 0.736 62.911 62.100 0.126 0.000 1.139 208 T CB -0.005 68.882 68.868 0.032 0.000 0.871 208 T HN -0.059 nan 8.240 nan 0.000 0.454 209 E N 1.188 121.467 120.200 0.131 0.000 2.072 209 E HA 0.023 4.373 4.350 0.000 0.000 0.190 209 E C 2.376 179.034 176.600 0.097 0.000 0.982 209 E CA 0.569 57.026 56.400 0.096 0.000 0.803 209 E CB -0.293 29.448 29.700 0.067 0.000 0.755 209 E HN 0.443 nan 8.360 nan 0.000 0.453 210 I N 0.489 121.128 120.570 0.116 0.000 2.208 210 I HA -0.212 3.958 4.170 0.000 0.000 0.245 210 I C 1.730 177.918 176.117 0.118 0.000 1.097 210 I CA 0.686 62.047 61.300 0.102 0.000 1.363 210 I CB -0.965 37.103 38.000 0.114 0.000 1.051 210 I HN 0.220 nan 8.210 nan 0.000 0.413 214 A N 4.062 126.863 122.820 -0.030 0.000 2.445 214 A HA 0.407 4.727 4.320 0.000 0.000 0.242 214 A C -2.151 175.411 177.584 -0.037 0.000 1.075 214 A CA -0.807 51.213 52.037 -0.028 0.000 0.777 214 A CB -0.258 18.729 19.000 -0.022 0.000 1.013 214 A HN -0.053 nan 8.150 nan 0.000 0.493 215 P HA -0.069 nan 4.420 nan 0.000 0.272 215 P C 0.949 178.263 177.300 0.023 0.000 1.223 215 P CA -0.417 62.698 63.100 0.025 0.000 0.784 215 P CB 0.449 32.164 31.700 0.026 0.000 0.923 216 W N 3.015 124.242 121.300 -0.122 0.000 2.290 216 W HA -0.302 4.358 4.660 0.000 0.000 0.323 216 W C 1.368 177.757 176.519 -0.217 0.000 1.260 216 W CA 2.259 59.494 57.345 -0.183 0.000 1.266 216 W CB -0.645 28.742 29.460 -0.121 0.000 1.149 216 W HN 0.463 nan 8.180 nan 0.000 0.482 217 D N -0.268 119.987 120.400 -0.243 0.000 2.172 217 D HA -0.294 4.346 4.640 0.000 0.000 0.196 217 D C 2.117 178.066 176.300 -0.586 0.000 0.999 217 D CA 2.247 56.016 54.000 -0.385 0.000 0.856 217 D CB -0.266 40.453 40.800 -0.136 0.000 0.934 217 D HN 0.373 nan 8.370 nan 0.000 0.453 218 E N -1.076 118.890 120.200 -0.390 0.000 2.099 218 E HA 0.020 4.370 4.350 0.000 0.000 0.191 218 E C 2.036 178.427 176.600 -0.348 0.000 0.962 218 E CA 0.525 56.749 56.400 -0.294 0.000 0.826 218 E CB -0.086 29.572 29.700 -0.069 0.000 0.788 218 E HN 0.249 nan 8.360 nan 0.000 0.461 219 A N 2.492 125.117 122.820 -0.326 0.000 1.940 219 A HA -0.250 4.070 4.320 0.000 0.000 0.219 219 A C 2.052 179.428 177.584 -0.347 0.000 1.176 219 A CA 2.022 53.921 52.037 -0.230 0.000 0.631 219 A CB -0.679 18.189 19.000 -0.219 0.000 0.814 219 A HN 0.369 nan 8.150 nan 0.000 0.446 220 K N -0.882 118.942 120.400 -0.960 0.000 2.360 220 K HA -0.175 4.145 4.320 0.000 0.000 0.201 220 K C 1.417 177.766 176.600 -0.419 0.000 1.046 220 K CA 1.649 57.328 56.287 -1.013 0.000 0.945 220 K CB -0.645 30.883 32.500 -1.621 0.000 0.750 220 K HN 0.708 nan 8.250 nan 0.000 0.464 221 H N 0.902 119.813 119.070 -0.266 0.000 2.457 221 H HA -0.034 4.522 4.556 0.000 0.000 0.294 221 H C 1.492 176.775 175.328 -0.075 0.000 1.064 221 H CA 1.109 57.070 56.048 -0.145 0.000 1.330 221 H CB 0.004 29.697 29.762 -0.116 0.000 1.395 221 H HN 0.254 nan 8.280 nan 0.000 0.541 222 L N -1.018 120.251 121.223 0.078 0.000 2.599 222 L HA 0.278 4.619 4.340 0.000 0.000 0.230 222 L C 1.175 178.053 176.870 0.014 0.000 1.141 222 L CA 0.178 55.053 54.840 0.059 0.000 0.877 222 L CB -0.431 41.684 42.059 0.093 0.000 1.009 222 L HN -0.020 nan 8.230 nan 0.000 0.447 223 A N 2.022 124.846 122.820 0.006 0.000 2.990 223 A HA 0.592 4.912 4.320 0.000 0.000 0.282 223 A C 0.443 178.023 177.584 -0.006 0.000 1.688 223 A CA -0.426 51.605 52.037 -0.009 0.000 1.391 223 A CB -0.729 18.279 19.000 0.013 0.000 1.112 223 A HN 0.622 nan 8.150 nan 0.000 0.588 224 R N 1.007 121.498 120.500 -0.014 0.000 2.710 224 R HA 0.675 5.015 4.340 0.000 0.000 0.270 224 R C -3.329 172.960 176.300 -0.018 0.000 1.021 224 R CA -1.798 54.296 56.100 -0.010 0.000 0.889 224 R CB 0.990 31.289 30.300 -0.003 0.000 1.243 224 R HN 0.197 nan 8.270 nan 0.000 0.464 225 P HA 0.088 nan 4.420 nan 0.000 0.271 225 P C -0.332 176.963 177.300 -0.007 0.000 1.218 225 P CA -0.296 62.795 63.100 -0.015 0.000 0.780 225 P CB 0.823 32.518 31.700 -0.008 0.000 0.901 226 L N 3.744 124.965 121.223 -0.005 0.000 2.436 226 L HA 0.252 4.592 4.340 0.000 0.000 0.265 226 L C -1.761 175.121 176.870 0.020 0.000 1.168 226 L CA -1.892 52.953 54.840 0.008 0.000 0.815 226 L CB -0.169 41.901 42.059 0.017 0.000 1.109 226 L HN 0.258 nan 8.230 nan 0.000 0.462 227 P HA 0.022 nan 4.420 nan 0.000 0.268 227 P C 0.024 177.348 177.300 0.039 0.000 1.208 227 P CA -0.154 62.962 63.100 0.027 0.000 0.777 227 P CB 0.419 32.134 31.700 0.025 0.000 0.875 228 N N 1.687 120.411 118.700 0.040 0.000 2.149 228 N HA -0.174 4.566 4.740 0.000 0.000 0.188 228 N C 0.768 176.314 175.510 0.060 0.000 1.019 228 N CA 1.716 54.798 53.050 0.053 0.000 0.857 228 N CB -0.542 37.972 38.487 0.046 0.000 0.997 228 N HN 0.615 nan 8.380 nan 0.000 0.426 229 D N -0.390 120.039 120.400 0.047 0.000 2.328 229 D HA 0.171 4.811 4.640 0.000 0.000 0.226 229 D C 1.330 177.658 176.300 0.048 0.000 1.066 229 D CA 0.102 54.129 54.000 0.045 0.000 0.861 229 D CB 0.011 40.831 40.800 0.034 0.000 0.912 229 D HN 0.128 nan 8.370 nan 0.000 0.521 230 A N 0.117 122.969 122.820 0.054 0.000 1.929 230 A HA 0.193 4.513 4.320 0.000 0.000 0.216 230 A C 0.953 178.577 177.584 0.068 0.000 1.176 230 A CA 0.555 52.624 52.037 0.053 0.000 0.628 230 A CB -0.204 18.825 19.000 0.048 0.000 0.816 230 A HN 0.296 nan 8.150 nan 0.000 0.444 231 L N -0.805 120.477 121.223 0.098 0.000 2.286 231 L HA 0.680 5.020 4.340 0.000 0.000 0.265 231 L C -0.370 176.569 176.870 0.115 0.000 1.012 231 L CA -1.094 53.821 54.840 0.126 0.000 0.818 231 L CB 1.771 43.959 42.059 0.214 0.000 1.337 231 L HN 0.456 nan 8.230 nan 0.000 0.438 232 I N -1.802 118.824 120.570 0.093 0.000 3.074 232 I HA 0.509 4.679 4.170 0.000 0.000 0.310 232 I C -0.961 175.129 176.117 -0.046 0.000 1.153 232 I CA -0.865 60.456 61.300 0.035 0.000 0.993 232 I CB 2.380 40.381 38.000 0.003 0.000 1.237 232 I HN 0.349 nan 8.210 nan 0.000 0.443 233 I N 3.738 124.225 120.570 -0.139 0.000 2.269 233 I HA 0.185 4.355 4.170 0.000 0.000 0.293 233 I C 1.040 177.041 176.117 -0.193 0.000 1.106 233 I CA -0.205 60.892 61.300 -0.337 0.000 1.248 233 I CB 1.134 38.932 38.000 -0.337 0.000 1.444 233 I HN 0.644 nan 8.210 nan 0.000 0.497 234 L N 4.273 125.403 121.223 -0.156 0.000 2.093 234 L HA -0.061 4.280 4.340 0.000 0.000 0.208 234 L C 0.920 177.744 176.870 -0.077 0.000 1.085 234 L CA 1.130 55.917 54.840 -0.088 0.000 0.755 234 L CB 0.125 42.146 42.059 -0.063 0.000 0.904 234 L HN 0.808 nan 8.230 nan 0.000 0.435 235 S N -1.643 114.021 115.700 -0.059 0.000 2.615 235 S HA 0.470 4.940 4.470 0.000 0.000 0.268 235 S C -0.787 173.850 174.600 0.061 0.000 1.146 235 S CA -1.022 57.166 58.200 -0.020 0.000 0.818 235 S CB 2.005 65.171 63.200 -0.057 0.000 1.111 235 S HN 0.122 nan 8.310 nan 0.000 0.465 236 R N 0.730 121.270 120.500 0.066 0.000 2.435 236 R HA 0.538 4.878 4.340 0.000 0.000 0.308 236 R C -1.155 175.225 176.300 0.135 0.000 0.975 236 R CA -0.387 55.776 56.100 0.106 0.000 0.867 236 R CB 1.792 32.110 30.300 0.031 0.000 1.171 236 R HN 0.750 nan 8.270 nan 0.000 0.470 237 E N 3.496 123.846 120.200 0.249 0.000 2.299 237 E HA 0.425 4.775 4.350 0.000 0.000 0.265 237 E C -2.378 174.340 176.600 0.195 0.000 0.911 237 E CA -2.151 54.362 56.400 0.188 0.000 0.789 237 E CB 2.260 32.062 29.700 0.169 0.000 1.246 237 E HN 0.250 nan 8.360 nan 0.000 0.427 238 P HA -0.059 nan 4.420 nan 0.000 0.275 238 P C -0.944 176.470 177.300 0.190 0.000 1.266 238 P CA -0.298 62.891 63.100 0.150 0.000 0.793 238 P CB 0.434 32.202 31.700 0.113 0.000 1.074 239 Y N 0.005 120.354 120.300 0.082 0.000 2.526 239 Y HA 0.316 4.867 4.550 0.000 0.000 0.330 239 Y C 1.553 177.502 175.900 0.082 0.000 1.156 239 Y CA 1.891 60.040 58.100 0.083 0.000 1.419 239 Y CB -0.256 38.236 38.460 0.053 0.000 1.250 239 Y HN 0.832 nan 8.280 nan 0.000 0.540 240 G N 2.812 111.266 108.800 -0.577 0.000 2.258 240 G HA2 -0.306 3.655 3.960 0.000 0.000 0.233 240 G HA3 -0.306 3.655 3.960 0.000 0.000 0.233 240 G C 0.355 175.172 174.900 -0.138 0.000 1.006 240 G CA 0.087 44.939 45.100 -0.414 0.000 0.620 240 G HN 0.934 nan 8.290 nan 0.000 0.511 241 S N 0.561 116.236 115.700 -0.040 0.000 2.575 241 S HA 0.478 4.949 4.470 0.000 0.000 0.295 241 S C 0.383 174.965 174.600 -0.031 0.000 1.267 241 S CA 1.288 59.479 58.200 -0.015 0.000 1.074 241 S CB 0.672 63.890 63.200 0.030 0.000 0.829 241 S HN 1.482 nan 8.310 nan 0.000 0.497 242 S N 3.410 119.068 115.700 -0.070 0.000 2.569 242 S HA 0.520 4.991 4.470 0.000 0.000 0.280 242 S C 0.535 175.066 174.600 -0.115 0.000 1.111 242 S CA -0.903 57.250 58.200 -0.079 0.000 0.887 242 S CB 1.012 64.183 63.200 -0.049 0.000 1.095 242 S HN 0.775 nan 8.310 nan 0.000 0.476 243 I N 1.543 122.036 120.570 -0.129 0.000 3.875 243 I HA 0.510 4.680 4.170 0.000 0.000 0.329 243 I C 0.277 176.338 176.117 -0.095 0.000 1.295 243 I CA -0.199 61.022 61.300 -0.132 0.000 1.129 243 I CB 0.210 38.116 38.000 -0.157 0.000 1.008 243 I HN 0.284 nan 8.210 nan 0.000 0.413 244 V N 0.000 119.869 119.914 -0.076 0.000 2.409 244 V HA 0.000 4.120 4.120 0.000 0.000 0.244 244 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 244 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556