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 1lcs_1_A DATA FIRST_RESID 4 DATA SEQUENCE PHQVYNVTWT ITNLVTGTKA NATSMLGTLT DAFPTMYFDL cDIIGNTWNP DATA SEQUENCE SDQEPFPGYG cDQPMRRWQQ RNTPFYVcPG HANRKQcGGP QDGFcAVWGc DATA SEQUENCE ETTGETYWRP TSSWDYITVK KGVTQGIYQc SGGGWcGPcY DKAVHSSTTG DATA SEQUENCE ASEGGRcNPL ILQFTQKGRQ TSWDGPKSWG LRLYRSGYDP IALFSVSRQV DATA SEQUENCE MTITP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.303 177.300 0.005 0.000 1.155 4 P CA 0.000 63.107 63.100 0.012 0.000 0.800 4 P CB 0.000 31.725 31.700 0.042 0.000 0.726 5 H N 0.860 119.900 119.070 -0.050 0.000 2.553 5 H HA 0.241 4.797 4.556 0.000 0.000 0.265 5 H C 0.134 175.416 175.328 -0.077 0.000 0.964 5 H CA 0.470 56.485 56.048 -0.056 0.000 1.156 5 H CB 0.235 29.981 29.762 -0.027 0.000 1.411 5 H HN 0.288 nan 8.280 nan 0.000 0.558 6 Q N 1.990 121.425 119.800 -0.609 0.000 3.247 6 Q HA 0.154 4.495 4.340 0.000 0.000 0.326 6 Q C 0.950 176.749 176.000 -0.334 0.000 1.402 6 Q CA -0.354 55.126 55.803 -0.538 0.000 0.994 6 Q CB 0.939 29.480 28.738 -0.329 0.000 1.647 6 Q HN 0.237 nan 8.270 nan 0.000 0.523 7 V N -0.158 119.511 119.914 -0.408 0.000 2.453 7 V HA -0.127 3.993 4.120 0.000 0.000 0.247 7 V C 0.560 176.324 176.094 -0.550 0.000 1.048 7 V CA 1.515 63.486 62.300 -0.548 0.000 1.049 7 V CB -0.326 30.993 31.823 -0.840 0.000 0.672 7 V HN 0.457 nan 8.190 nan 0.000 0.457 8 Y N -1.440 118.788 120.300 -0.119 0.000 2.698 8 Y HA 0.517 5.067 4.550 0.000 0.000 0.332 8 Y C 0.018 175.850 175.900 -0.112 0.000 1.119 8 Y CA -1.282 56.754 58.100 -0.106 0.000 1.109 8 Y CB 1.152 39.548 38.460 -0.106 0.000 1.308 8 Y HN -0.079 nan 8.280 nan 0.000 0.499 9 N N 0.650 119.408 118.700 0.098 0.000 2.558 9 N HA 0.333 5.073 4.740 0.000 0.000 0.242 9 N C -1.987 173.499 175.510 -0.039 0.000 0.979 9 N CA -0.277 52.777 53.050 0.007 0.000 0.931 9 N CB 0.870 39.353 38.487 -0.007 0.000 1.122 9 N HN 0.397 nan 8.380 nan 0.000 0.508 10 V N 2.846 122.725 119.914 -0.058 0.000 2.432 10 V HA 0.406 4.526 4.120 0.000 0.000 0.275 10 V C 0.324 176.329 176.094 -0.149 0.000 1.043 10 V CA -0.318 61.889 62.300 -0.156 0.000 0.925 10 V CB 1.088 32.806 31.823 -0.174 0.000 0.985 10 V HN 0.621 nan 8.190 nan 0.000 0.466 11 T N 4.513 118.922 114.554 -0.241 0.000 2.792 11 T HA 0.469 4.819 4.350 0.000 0.000 0.280 11 T C -0.925 173.608 174.700 -0.279 0.000 0.990 11 T CA -0.258 61.751 62.100 -0.152 0.000 0.960 11 T CB 0.819 69.626 68.868 -0.101 0.000 0.939 11 T HN 0.600 nan 8.240 nan 0.000 0.439 12 W N 1.872 123.115 121.300 -0.095 0.000 2.529 12 W HA 0.548 5.208 4.660 0.000 0.000 0.321 12 W C 0.082 176.583 176.519 -0.031 0.000 1.047 12 W CA -0.456 56.839 57.345 -0.084 0.000 1.216 12 W CB 1.631 31.049 29.460 -0.071 0.000 1.357 12 W HN 0.430 nan 8.180 nan 0.000 0.489 13 T N 4.579 119.250 114.554 0.196 0.000 2.861 13 T HA 0.535 4.885 4.350 0.000 0.000 0.287 13 T C -0.586 174.181 174.700 0.112 0.000 1.003 13 T CA -0.640 61.530 62.100 0.117 0.000 0.977 13 T CB 0.987 69.888 68.868 0.055 0.000 0.996 13 T HN 0.114 nan 8.240 nan 0.000 0.448 14 I N 3.113 123.689 120.570 0.010 0.000 2.312 14 I HA 0.326 4.497 4.170 0.000 0.000 0.290 14 I C 0.192 176.264 176.117 -0.075 0.000 1.008 14 I CA -0.421 60.816 61.300 -0.105 0.000 1.226 14 I CB 1.308 39.024 38.000 -0.474 0.000 1.371 14 I HN 0.534 nan 8.210 nan 0.000 0.468 15 T N 4.749 119.322 114.554 0.031 0.000 2.855 15 T HA 0.198 4.548 4.350 0.000 0.000 0.281 15 T C 0.092 174.839 174.700 0.079 0.000 1.007 15 T CA -0.672 61.458 62.100 0.048 0.000 1.009 15 T CB 1.314 70.231 68.868 0.081 0.000 0.983 15 T HN 0.435 nan 8.240 nan 0.000 0.455 16 N N 3.093 121.821 118.700 0.047 0.000 2.399 16 N HA 0.049 4.789 4.740 0.000 0.000 0.259 16 N C 1.126 176.684 175.510 0.079 0.000 1.160 16 N CA -0.114 52.971 53.050 0.059 0.000 0.946 16 N CB 0.400 38.902 38.487 0.025 0.000 1.156 16 N HN 0.677 nan 8.380 nan 0.000 0.489 17 L N 4.682 125.972 121.223 0.110 0.000 1.990 17 L HA -0.242 4.098 4.340 0.000 0.000 0.213 17 L C 1.702 178.616 176.870 0.073 0.000 1.072 17 L CA 1.566 56.466 54.840 0.100 0.000 0.755 17 L CB -0.090 42.038 42.059 0.115 0.000 0.889 17 L HN 0.366 nan 8.230 nan 0.000 0.432 18 V N -0.228 119.725 119.914 0.065 0.000 2.223 18 V HA -0.307 3.813 4.120 0.000 0.000 0.244 18 V C 2.750 178.871 176.094 0.044 0.000 1.045 18 V CA 2.388 64.720 62.300 0.053 0.000 1.000 18 V CB -1.161 30.694 31.823 0.053 0.000 0.635 18 V HN 0.774 nan 8.190 nan 0.000 0.445 19 T N -2.017 112.561 114.554 0.040 0.000 2.915 19 T HA 0.083 4.433 4.350 0.000 0.000 0.269 19 T C 1.647 176.366 174.700 0.032 0.000 1.071 19 T CA 1.549 63.668 62.100 0.032 0.000 1.132 19 T CB 0.003 68.886 68.868 0.025 0.000 0.878 19 T HN 1.216 nan 8.240 nan 0.000 0.479 20 G N 1.269 110.091 108.800 0.037 0.000 2.179 20 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 20 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 20 G C 0.345 175.263 174.900 0.030 0.000 0.977 20 G CA 0.645 45.767 45.100 0.036 0.000 0.641 20 G HN 1.227 nan 8.290 nan 0.000 0.533 21 T N -1.757 112.813 114.554 0.025 0.000 2.882 21 T HA 0.555 4.905 4.350 0.000 0.000 0.287 21 T C 0.275 174.984 174.700 0.015 0.000 1.014 21 T CA 0.119 62.230 62.100 0.019 0.000 1.049 21 T CB 1.998 70.875 68.868 0.015 0.000 1.001 21 T HN 0.454 nan 8.240 nan 0.000 0.525 22 K N 1.062 121.469 120.400 0.012 0.000 2.316 22 K HA 0.452 4.772 4.320 0.000 0.000 0.289 22 K C 1.124 177.724 176.600 -0.000 0.000 1.070 22 K CA -0.486 55.806 56.287 0.007 0.000 0.928 22 K CB 0.447 32.955 32.500 0.013 0.000 1.039 22 K HN 0.763 nan 8.250 nan 0.000 0.480 23 A N 4.357 127.161 122.820 -0.028 0.000 1.929 23 A HA -0.041 4.279 4.320 0.000 0.000 0.216 23 A C 0.665 178.259 177.584 0.017 0.000 1.176 23 A CA 1.003 53.026 52.037 -0.025 0.000 0.628 23 A CB -0.143 18.784 19.000 -0.122 0.000 0.816 23 A HN 0.879 nan 8.150 nan 0.000 0.444 24 N N -3.706 114.996 118.700 0.002 0.000 3.501 24 N HA 0.507 5.247 4.740 0.000 0.000 0.235 24 N C -1.832 173.706 175.510 0.046 0.000 1.442 24 N CA 0.384 53.463 53.050 0.047 0.000 0.872 24 N CB 0.736 39.288 38.487 0.109 0.000 1.414 24 N HN 0.604 nan 8.380 nan 0.000 0.485 25 A N -0.222 122.642 122.820 0.073 0.000 2.612 25 A HA 0.776 5.096 4.320 0.000 0.000 0.293 25 A C -1.479 176.169 177.584 0.108 0.000 1.075 25 A CA -0.346 51.743 52.037 0.086 0.000 0.680 25 A CB 1.459 20.494 19.000 0.057 0.000 1.279 25 A HN 0.418 nan 8.150 nan 0.000 0.411 26 T N 1.227 115.862 114.554 0.135 0.000 2.971 26 T HA 0.653 5.003 4.350 0.000 0.000 0.304 26 T C -0.582 174.195 174.700 0.129 0.000 1.038 26 T CA -0.258 61.923 62.100 0.135 0.000 1.007 26 T CB 1.588 70.556 68.868 0.167 0.000 1.055 26 T HN 0.686 nan 8.240 nan 0.000 0.451 27 S N 3.148 118.899 115.700 0.085 0.000 2.568 27 S HA 0.909 5.379 4.470 0.000 0.000 0.302 27 S C -0.513 174.121 174.600 0.057 0.000 1.082 27 S CA -0.951 57.283 58.200 0.057 0.000 1.009 27 S CB 1.281 64.494 63.200 0.023 0.000 1.069 27 S HN 0.844 nan 8.310 nan 0.000 0.500 28 M N 0.936 120.560 119.600 0.041 0.000 2.562 28 M HA 0.523 5.003 4.480 0.000 0.000 0.281 28 M C -2.282 174.022 176.300 0.007 0.000 1.195 28 M CA -0.830 54.492 55.300 0.037 0.000 0.888 28 M CB 0.870 33.507 32.600 0.061 0.000 1.731 28 M HN 0.383 nan 8.290 nan 0.000 0.493 29 L N 2.040 123.257 121.223 -0.009 0.000 2.350 29 L HA 0.991 5.331 4.340 0.000 0.000 0.275 29 L C 0.582 177.365 176.870 -0.144 0.000 1.099 29 L CA 0.073 54.870 54.840 -0.071 0.000 0.808 29 L CB 0.967 42.972 42.059 -0.090 0.000 1.149 29 L HN 1.096 nan 8.230 nan 0.000 0.442 30 G N 1.200 109.870 108.800 -0.217 0.000 2.368 30 G HA2 0.295 4.255 3.960 0.000 0.000 0.269 30 G HA3 0.295 4.255 3.960 0.000 0.000 0.269 30 G C -0.952 173.867 174.900 -0.136 0.000 1.291 30 G CA -0.029 44.898 45.100 -0.288 0.000 0.903 30 G HN 0.663 nan 8.290 nan 0.000 0.483 31 T N -1.266 113.275 114.554 -0.022 0.000 2.927 31 T HA 0.622 4.972 4.350 0.000 0.000 0.286 31 T C 1.547 176.280 174.700 0.056 0.000 1.040 31 T CA -0.406 61.715 62.100 0.035 0.000 1.010 31 T CB 1.477 70.364 68.868 0.032 0.000 1.177 31 T HN 0.581 nan 8.240 nan 0.000 0.546 32 L N -0.044 121.232 121.223 0.089 0.000 2.265 32 L HA -0.043 4.297 4.340 0.000 0.000 0.215 32 L C 2.471 179.424 176.870 0.137 0.000 1.117 32 L CA 1.125 55.990 54.840 0.042 0.000 0.782 32 L CB -0.922 41.187 42.059 0.084 0.000 0.914 32 L HN 0.802 nan 8.230 nan 0.000 0.441 33 T N -1.298 113.375 114.554 0.199 0.000 3.057 33 T HA -0.031 4.319 4.350 0.000 0.000 0.254 33 T C 1.022 175.944 174.700 0.370 0.000 1.094 33 T CA 1.010 63.298 62.100 0.314 0.000 1.088 33 T CB -0.006 68.978 68.868 0.193 0.000 0.934 33 T HN 0.534 nan 8.240 nan 0.000 0.497 34 D N 0.502 121.056 120.400 0.257 0.000 2.474 34 D HA 0.274 4.914 4.640 0.000 0.000 0.213 34 D C 0.609 177.024 176.300 0.191 0.000 1.120 34 D CA -0.282 53.868 54.000 0.250 0.000 0.836 34 D CB -0.094 40.826 40.800 0.201 0.000 1.019 34 D HN 0.207 nan 8.370 nan 0.000 0.507 35 A N 0.645 123.461 122.820 -0.007 0.000 2.798 35 A HA 0.528 4.848 4.320 0.000 0.000 0.316 35 A C -1.056 176.217 177.584 -0.519 0.000 1.506 35 A CA -0.484 51.474 52.037 -0.130 0.000 1.162 35 A CB -0.919 18.026 19.000 -0.091 0.000 1.138 35 A HN 0.207 nan 8.150 nan 0.000 0.532 36 F N 3.812 123.631 119.950 -0.219 0.000 2.794 36 F HA 0.271 4.798 4.527 0.000 0.000 0.353 36 F C -2.034 173.503 175.800 -0.439 0.000 1.371 36 F CA -1.550 56.017 58.000 -0.722 0.000 1.173 36 F CB 1.525 40.112 39.000 -0.689 0.000 1.693 36 F HN 0.411 nan 8.300 nan 0.000 0.606 37 P HA 0.142 nan 4.420 nan 0.000 0.274 37 P C -0.118 177.222 177.300 0.067 0.000 1.246 37 P CA -0.160 62.929 63.100 -0.018 0.000 0.795 37 P CB 1.088 32.802 31.700 0.023 0.000 1.006 38 T N 2.688 117.278 114.554 0.060 0.000 2.851 38 T HA 0.286 4.636 4.350 0.000 0.000 0.298 38 T C 0.520 175.156 174.700 -0.107 0.000 0.977 38 T CA -0.073 61.993 62.100 -0.057 0.000 1.126 38 T CB -0.082 68.726 68.868 -0.101 0.000 0.916 38 T HN 0.243 nan 8.240 nan 0.000 0.529 39 M N 3.193 122.663 119.600 -0.217 0.000 2.478 39 M HA 0.454 4.934 4.480 0.000 0.000 0.327 39 M C -1.022 175.100 176.300 -0.296 0.000 1.187 39 M CA -0.697 54.541 55.300 -0.102 0.000 1.022 39 M CB 1.073 33.645 32.600 -0.046 0.000 1.629 39 M HN 0.562 nan 8.290 nan 0.000 0.461 40 Y N 2.306 122.673 120.300 0.112 0.000 2.406 40 Y HA 0.676 5.227 4.550 0.000 0.000 0.340 40 Y C -0.503 175.506 175.900 0.181 0.000 0.975 40 Y CA -0.934 57.203 58.100 0.063 0.000 1.056 40 Y CB 1.647 40.114 38.460 0.010 0.000 1.210 40 Y HN 0.639 nan 8.280 nan 0.000 0.448 41 F N -0.803 119.145 119.950 -0.004 0.000 2.741 41 F HA 0.517 5.044 4.527 0.000 0.000 0.311 41 F C -1.864 173.878 175.800 -0.097 0.000 1.149 41 F CA -1.164 56.799 58.000 -0.062 0.000 0.930 41 F CB 1.500 40.419 39.000 -0.134 0.000 1.312 41 F HN 0.339 nan 8.300 nan 0.000 0.450 42 D N 1.781 122.182 120.400 0.001 0.000 2.163 42 D HA 0.197 4.837 4.640 0.000 0.000 0.248 42 D C 0.625 176.864 176.300 -0.102 0.000 1.035 42 D CA -0.433 53.491 54.000 -0.126 0.000 0.872 42 D CB 2.197 42.969 40.800 -0.047 0.000 1.183 42 D HN 0.764 nan 8.370 nan 0.000 0.445 43 L N 3.920 125.002 121.223 -0.235 0.000 2.079 43 L HA -0.147 4.193 4.340 0.000 0.000 0.210 43 L C 2.023 178.752 176.870 -0.236 0.000 1.081 43 L CA 1.721 56.413 54.840 -0.248 0.000 0.752 43 L CB -0.582 41.285 42.059 -0.321 0.000 0.896 43 L HN 0.564 nan 8.230 nan 0.000 0.433 44 c N 0.142 118.638 118.600 -0.173 0.000 2.449 44 c HA -0.060 4.510 4.570 0.000 0.000 0.283 44 c C 1.772 175.792 174.090 -0.117 0.000 1.453 44 c CA 0.549 56.779 56.329 -0.164 0.000 1.779 44 c CB -1.375 41.092 42.510 -0.073 0.000 1.779 44 c HN 0.550 nan 8.230 nan 0.000 0.546 45 D N 0.501 120.863 120.400 -0.063 0.000 2.339 45 D HA 0.124 4.764 4.640 0.000 0.000 0.217 45 D C 1.406 177.686 176.300 -0.034 0.000 1.050 45 D CA 0.498 54.483 54.000 -0.024 0.000 0.856 45 D CB 0.071 40.886 40.800 0.025 0.000 0.922 45 D HN 0.672 nan 8.370 nan 0.000 0.518 46 I N -2.235 118.290 120.570 -0.076 0.000 4.338 46 I HA 0.234 4.404 4.170 0.000 0.000 0.329 46 I C 0.710 176.759 176.117 -0.113 0.000 1.378 46 I CA -0.475 60.791 61.300 -0.056 0.000 1.170 46 I CB 0.132 38.128 38.000 -0.006 0.000 1.206 46 I HN -0.275 nan 8.210 nan 0.000 0.432 47 I N 0.566 120.982 120.570 -0.257 0.000 3.004 47 I HA 0.732 4.903 4.170 0.000 0.000 0.287 47 I C 0.700 176.760 176.117 -0.094 0.000 1.144 47 I CA -0.178 60.921 61.300 -0.335 0.000 1.353 47 I CB 0.439 38.013 38.000 -0.710 0.000 1.417 47 I HN 0.021 nan 8.210 nan 0.000 0.602 48 G N 2.186 110.998 108.800 0.020 0.000 2.795 48 G HA2 0.233 4.194 3.960 0.000 0.000 0.267 48 G HA3 0.233 4.194 3.960 0.000 0.000 0.267 48 G C 0.250 175.221 174.900 0.120 0.000 1.362 48 G CA -0.406 44.739 45.100 0.074 0.000 1.048 48 G HN 0.813 nan 8.290 nan 0.000 0.547 49 N N -0.639 118.122 118.700 0.103 0.000 2.289 49 N HA -0.127 4.613 4.740 0.000 0.000 0.184 49 N C 1.647 177.236 175.510 0.132 0.000 1.016 49 N CA 1.907 55.018 53.050 0.101 0.000 0.872 49 N CB -0.374 38.155 38.487 0.070 0.000 0.973 49 N HN 0.484 nan 8.380 nan 0.000 0.433 50 T N -4.834 109.819 114.554 0.165 0.000 3.105 50 T HA 0.051 4.401 4.350 0.000 0.000 0.253 50 T C 0.961 175.822 174.700 0.269 0.000 1.047 50 T CA -0.741 61.462 62.100 0.172 0.000 0.944 50 T CB -0.449 68.497 68.868 0.131 0.000 1.016 50 T HN 0.414 nan 8.240 nan 0.000 0.544 51 W N 2.705 124.073 121.300 0.114 0.000 2.463 51 W HA 0.186 4.847 4.660 0.000 0.000 0.316 51 W C -0.334 176.303 176.519 0.197 0.000 1.170 51 W CA 0.107 57.556 57.345 0.174 0.000 1.355 51 W CB -0.622 28.924 29.460 0.142 0.000 1.159 51 W HN 0.089 nan 8.180 nan 0.000 0.487 52 N N 2.494 121.474 118.700 0.466 0.000 2.359 52 N HA 0.003 4.743 4.740 0.000 0.000 0.261 52 N C -2.330 173.194 175.510 0.022 0.000 1.267 52 N CA -0.116 53.068 53.050 0.222 0.000 0.864 52 N CB -0.171 38.428 38.487 0.186 0.000 1.063 52 N HN -0.018 nan 8.380 nan 0.000 0.474 53 P HA 0.034 nan 4.420 nan 0.000 0.272 53 P C 0.233 177.471 177.300 -0.103 0.000 1.230 53 P CA -0.259 62.733 63.100 -0.180 0.000 0.788 53 P CB 0.578 32.053 31.700 -0.376 0.000 0.949 54 S N 0.574 116.226 115.700 -0.080 0.000 2.572 54 S HA -0.041 4.429 4.470 0.000 0.000 0.267 54 S C 0.984 175.537 174.600 -0.077 0.000 1.361 54 S CA 0.074 58.238 58.200 -0.060 0.000 1.009 54 S CB -0.062 63.107 63.200 -0.051 0.000 0.888 54 S HN 0.347 nan 8.310 nan 0.000 0.553 55 D N 0.608 120.971 120.400 -0.062 0.000 2.277 55 D HA -0.017 4.623 4.640 0.000 0.000 0.208 55 D C 1.571 177.820 176.300 -0.086 0.000 0.962 55 D CA 0.668 54.624 54.000 -0.074 0.000 0.865 55 D CB 0.052 40.822 40.800 -0.051 0.000 0.939 55 D HN 0.552 nan 8.370 nan 0.000 0.510 56 Q N 0.377 120.136 119.800 -0.068 0.000 2.472 56 Q HA -0.011 4.329 4.340 0.000 0.000 0.208 56 Q C 0.356 176.311 176.000 -0.074 0.000 0.958 56 Q CA 0.369 56.134 55.803 -0.062 0.000 0.932 56 Q CB 0.004 28.716 28.738 -0.042 0.000 1.007 56 Q HN 0.155 nan 8.270 nan 0.000 0.508 57 E N 3.143 123.287 120.200 -0.093 0.000 2.089 57 E HA 0.161 4.511 4.350 0.000 0.000 0.284 57 E C -2.339 174.174 176.600 -0.145 0.000 1.023 57 E CA -2.431 53.911 56.400 -0.097 0.000 0.819 57 E CB 0.908 30.546 29.700 -0.104 0.000 1.076 57 E HN -0.019 nan 8.360 nan 0.000 0.396 58 P HA 0.081 nan 4.420 nan 0.000 0.281 58 P C -0.733 176.549 177.300 -0.031 0.000 1.286 58 P CA -0.343 62.644 63.100 -0.190 0.000 0.772 58 P CB -0.020 31.687 31.700 0.012 0.000 0.862 59 F N 3.403 123.337 119.950 -0.027 0.000 2.594 59 F HA -0.185 4.342 4.527 0.000 0.000 0.208 59 F C -0.554 175.218 175.800 -0.047 0.000 1.032 59 F CA -0.177 57.807 58.000 -0.028 0.000 0.877 59 F CB -1.927 37.072 39.000 -0.001 0.000 0.814 59 F HN 0.385 nan 8.300 nan 0.000 0.844 60 P HA -0.050 nan 4.420 nan 0.000 0.220 60 P C 1.485 178.784 177.300 -0.003 0.000 1.148 60 P CA 2.028 65.082 63.100 -0.077 0.000 0.803 60 P CB 0.201 31.711 31.700 -0.317 0.000 0.782 61 G N -1.119 107.693 108.800 0.019 0.000 2.184 61 G HA2 -0.167 3.793 3.960 0.000 0.000 0.206 61 G HA3 -0.167 3.793 3.960 0.000 0.000 0.206 61 G C -0.019 174.989 174.900 0.179 0.000 0.995 61 G CA 0.046 45.212 45.100 0.109 0.000 0.651 61 G HN 0.620 nan 8.290 nan 0.000 0.511 62 Y N -2.552 117.749 120.300 0.001 0.000 2.750 62 Y HA 0.701 5.251 4.550 0.000 0.000 0.335 62 Y C 0.250 176.172 175.900 0.036 0.000 1.252 62 Y CA -0.767 57.339 58.100 0.010 0.000 1.064 62 Y CB 0.971 39.393 38.460 -0.063 0.000 1.321 62 Y HN 1.769 nan 8.280 nan 0.000 0.451 63 G N -1.153 107.808 108.800 0.269 0.000 2.335 63 G HA2 0.151 4.111 3.960 0.000 0.000 0.592 63 G HA3 0.151 4.111 3.960 0.000 0.000 0.592 63 G C -0.943 174.147 174.900 0.316 0.000 1.442 63 G CA -0.412 44.838 45.100 0.250 0.000 0.976 63 G HN 1.138 nan 8.290 nan 0.000 0.652 64 c N 0.212 118.993 118.600 0.302 0.000 3.183 64 c HA 0.284 4.854 4.570 0.000 0.000 0.285 64 c C 1.763 175.908 174.090 0.092 0.000 1.313 64 c CA 0.520 56.948 56.329 0.164 0.000 1.711 64 c CB -0.541 42.029 42.510 0.099 0.000 2.135 64 c HN 0.806 nan 8.230 nan 0.000 0.651 65 D N 0.065 120.516 120.400 0.085 0.000 2.339 65 D HA 0.003 4.643 4.640 0.000 0.000 0.217 65 D C 0.374 176.691 176.300 0.028 0.000 1.050 65 D CA 0.536 54.565 54.000 0.049 0.000 0.856 65 D CB 0.184 41.009 40.800 0.043 0.000 0.922 65 D HN 0.494 nan 8.370 nan 0.000 0.518 66 Q N -0.529 119.284 119.800 0.022 0.000 2.340 66 Q HA 0.267 4.608 4.340 0.000 0.000 0.276 66 Q C -2.298 173.689 176.000 -0.022 0.000 1.048 66 Q CA -1.843 53.963 55.803 0.005 0.000 0.832 66 Q CB 2.977 31.715 28.738 0.001 0.000 1.373 66 Q HN -0.274 nan 8.270 nan 0.000 0.409 67 P HA -0.284 nan 4.420 nan 0.000 0.215 67 P C 1.237 178.437 177.300 -0.167 0.000 1.163 67 P CA 1.914 64.855 63.100 -0.265 0.000 0.894 67 P CB 0.016 31.383 31.700 -0.554 0.000 0.791 68 M N -2.110 117.446 119.600 -0.074 0.000 2.229 68 M HA -0.055 4.425 4.480 0.000 0.000 0.264 68 M C 2.071 178.437 176.300 0.110 0.000 1.063 68 M CA 1.768 57.097 55.300 0.047 0.000 1.114 68 M CB -0.616 32.034 32.600 0.084 0.000 1.387 68 M HN -0.240 nan 8.290 nan 0.000 0.420 69 R N 0.758 121.297 120.500 0.065 0.000 2.081 69 R HA -0.009 4.331 4.340 0.000 0.000 0.235 69 R C 2.442 178.804 176.300 0.104 0.000 1.131 69 R CA 1.846 57.986 56.100 0.066 0.000 0.960 69 R CB -0.303 30.012 30.300 0.025 0.000 0.856 69 R HN 0.512 nan 8.270 nan 0.000 0.436 70 R N -0.308 120.248 120.500 0.093 0.000 2.096 70 R HA -0.168 4.172 4.340 0.000 0.000 0.235 70 R C 2.090 178.477 176.300 0.145 0.000 1.127 70 R CA 1.392 57.558 56.100 0.110 0.000 0.968 70 R CB -0.292 30.042 30.300 0.057 0.000 0.861 70 R HN 0.489 nan 8.270 nan 0.000 0.440 71 W N 1.968 123.229 121.300 -0.066 0.000 2.378 71 W HA -0.181 4.479 4.660 0.000 0.000 0.313 71 W C 1.484 177.992 176.519 -0.019 0.000 1.197 71 W CA 1.096 58.397 57.345 -0.072 0.000 1.304 71 W CB -0.082 29.286 29.460 -0.152 0.000 1.148 71 W HN 0.127 nan 8.180 nan 0.000 0.494 72 Q N 0.314 120.037 119.800 -0.127 0.000 2.170 72 Q HA -0.315 4.025 4.340 0.000 0.000 0.203 72 Q C 2.287 178.214 176.000 -0.122 0.000 0.976 72 Q CA 1.994 57.662 55.803 -0.224 0.000 0.858 72 Q CB -0.470 28.250 28.738 -0.030 0.000 0.907 72 Q HN 0.530 nan 8.270 nan 0.000 0.433 73 Q N 0.631 120.439 119.800 0.014 0.000 2.084 73 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 73 Q C 2.205 178.219 176.000 0.024 0.000 0.978 73 Q CA 0.866 56.732 55.803 0.105 0.000 0.844 73 Q CB 0.045 28.919 28.738 0.226 0.000 0.898 73 Q HN 0.096 nan 8.270 nan 0.000 0.426 74 R N 0.531 121.000 120.500 -0.051 0.000 2.105 74 R HA -0.094 4.246 4.340 0.000 0.000 0.239 74 R C 0.847 177.054 176.300 -0.155 0.000 1.135 74 R CA 1.300 57.351 56.100 -0.081 0.000 0.967 74 R CB -0.285 29.969 30.300 -0.077 0.000 0.861 74 R HN 0.424 nan 8.270 nan 0.000 0.442 75 N N 0.226 118.742 118.700 -0.307 0.000 2.322 75 N HA -0.002 4.738 4.740 0.000 0.000 0.194 75 N C -0.397 175.038 175.510 -0.124 0.000 1.126 75 N CA 0.262 53.141 53.050 -0.286 0.000 0.845 75 N CB 0.675 38.861 38.487 -0.502 0.000 0.976 75 N HN 0.040 nan 8.380 nan 0.000 0.475 76 T N 2.862 117.392 114.554 -0.040 0.000 2.837 76 T HA 0.311 4.661 4.350 0.000 0.000 0.285 76 T C -2.280 172.487 174.700 0.111 0.000 0.984 76 T CA -1.218 60.904 62.100 0.036 0.000 1.049 76 T CB 2.380 71.279 68.868 0.053 0.000 0.947 76 T HN 0.065 nan 8.240 nan 0.000 0.472 77 P HA 0.470 nan 4.420 nan 0.000 0.276 77 P C -1.105 176.326 177.300 0.219 0.000 1.252 77 P CA -0.475 62.674 63.100 0.082 0.000 0.802 77 P CB 0.561 32.300 31.700 0.065 0.000 1.035 78 F N -1.148 118.832 119.950 0.049 0.000 2.645 78 F HA 0.722 5.249 4.527 0.000 0.000 0.310 78 F C -1.548 174.288 175.800 0.059 0.000 1.102 78 F CA -1.550 56.483 58.000 0.056 0.000 0.952 78 F CB 0.989 39.986 39.000 -0.005 0.000 1.326 78 F HN 0.412 nan 8.300 nan 0.000 0.456 79 Y N -0.392 120.057 120.300 0.249 0.000 2.576 79 Y HA 0.895 5.445 4.550 0.000 0.000 0.346 79 Y C -1.867 174.226 175.900 0.321 0.000 1.018 79 Y CA -1.870 56.314 58.100 0.139 0.000 1.050 79 Y CB 1.659 40.198 38.460 0.132 0.000 1.280 79 Y HN 0.591 nan 8.280 nan 0.000 0.474 80 V N 1.433 121.560 119.914 0.354 0.000 2.656 80 V HA 0.556 4.676 4.120 0.000 0.000 0.307 80 V C -0.768 175.534 176.094 0.346 0.000 1.051 80 V CA -0.764 61.731 62.300 0.326 0.000 0.893 80 V CB 1.563 33.581 31.823 0.324 0.000 0.999 80 V HN 1.058 nan 8.190 nan 0.000 0.426 81 c N 5.801 124.616 118.600 0.359 0.000 2.507 81 c HA 0.646 5.216 4.570 0.000 0.000 0.319 81 c C -2.546 171.674 174.090 0.218 0.000 1.208 81 c CA -1.332 55.182 56.329 0.308 0.000 1.619 81 c CB 2.207 44.895 42.510 0.298 0.000 2.230 81 c HN 0.668 nan 8.230 nan 0.000 0.492 82 P HA 0.284 nan 4.420 nan 0.000 0.278 82 P C 0.085 176.756 177.300 -1.049 0.000 1.238 82 P CA 0.316 62.905 63.100 -0.852 0.000 0.794 82 P CB 1.129 32.281 31.700 -0.913 0.000 0.955 83 G N 0.911 108.748 108.800 -1.606 0.000 3.596 83 G HA2 0.032 3.992 3.960 0.000 0.000 0.274 83 G HA3 0.032 3.992 3.960 0.000 0.000 0.274 83 G C 0.566 174.804 174.900 -1.103 0.000 1.007 83 G CA -0.052 43.761 45.100 -2.145 0.000 0.825 83 G HN 0.671 nan 8.290 nan 0.000 0.508 84 H N -2.337 116.276 119.070 -0.761 0.000 2.551 84 H HA 0.540 5.096 4.556 0.000 0.000 0.271 84 H C 1.784 176.952 175.328 -0.266 0.000 0.984 84 H CA 0.486 56.256 56.048 -0.463 0.000 1.164 84 H CB 0.381 29.863 29.762 -0.467 0.000 1.437 84 H HN 0.119 nan 8.280 nan 0.000 0.550 85 A N 0.580 123.190 122.820 -0.350 0.000 2.267 85 A HA 0.098 4.418 4.320 0.000 0.000 0.213 85 A C 0.791 178.299 177.584 -0.126 0.000 1.192 85 A CA 0.268 52.228 52.037 -0.127 0.000 0.851 85 A CB -0.212 18.722 19.000 -0.111 0.000 0.881 85 A HN 0.430 nan 8.150 nan 0.000 0.494 86 N N 0.219 118.834 118.700 -0.142 0.000 2.708 86 N HA -0.155 4.585 4.740 0.000 0.000 0.255 86 N C -0.774 174.691 175.510 -0.075 0.000 1.046 86 N CA 0.592 53.592 53.050 -0.084 0.000 0.715 86 N CB -1.374 37.077 38.487 -0.059 0.000 0.895 86 N HN 0.604 nan 8.380 nan 0.000 0.545 87 R N 1.573 122.030 120.500 -0.071 0.000 2.369 87 R HA 0.167 4.507 4.340 0.000 0.000 0.310 87 R C 1.232 177.521 176.300 -0.018 0.000 1.141 87 R CA -0.890 55.174 56.100 -0.060 0.000 1.116 87 R CB 0.748 31.008 30.300 -0.067 0.000 1.135 87 R HN 0.106 nan 8.270 nan 0.000 0.529 88 K N 1.807 122.195 120.400 -0.020 0.000 2.127 88 K HA -0.272 4.048 4.320 0.000 0.000 0.212 88 K C 1.445 178.045 176.600 0.000 0.000 1.050 88 K CA 1.903 58.187 56.287 -0.006 0.000 0.929 88 K CB 0.070 32.562 32.500 -0.013 0.000 0.715 88 K HN 0.487 nan 8.250 nan 0.000 0.457 89 Q N -0.260 119.536 119.800 -0.007 0.000 2.291 89 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 89 Q C 2.105 178.107 176.000 0.004 0.000 0.976 89 Q CA 1.146 56.946 55.803 -0.005 0.000 0.875 89 Q CB -0.389 28.343 28.738 -0.010 0.000 0.927 89 Q HN 0.294 nan 8.270 nan 0.000 0.450 90 c N -0.196 118.418 118.600 0.023 0.000 2.562 90 c HA 0.441 5.011 4.570 0.000 0.000 0.266 90 c C 1.419 175.543 174.090 0.056 0.000 1.382 90 c CA 0.259 56.618 56.329 0.049 0.000 1.742 90 c CB -1.557 41.007 42.510 0.090 0.000 1.812 90 c HN 0.758 nan 8.230 nan 0.000 0.559 91 G N 0.298 109.123 108.800 0.043 0.000 2.593 91 G HA2 0.213 4.174 3.960 0.000 0.000 0.237 91 G HA3 0.213 4.174 3.960 0.000 0.000 0.237 91 G C 0.021 174.956 174.900 0.058 0.000 1.312 91 G CA -0.294 44.820 45.100 0.023 0.000 0.896 91 G HN 0.804 nan 8.290 nan 0.000 0.574 92 G N -1.773 106.997 108.800 -0.051 0.000 3.217 92 G HA2 0.722 4.682 3.960 0.000 0.000 0.213 92 G HA3 0.722 4.682 3.960 0.000 0.000 0.213 92 G C -1.522 173.001 174.900 -0.629 0.000 1.294 92 G CA 0.253 45.269 45.100 -0.140 0.000 0.987 92 G HN 0.582 nan 8.290 nan 0.000 0.584 93 P HA -0.126 nan 4.420 nan 0.000 0.216 93 P C 1.787 178.864 177.300 -0.372 0.000 1.150 93 P CA 1.710 64.407 63.100 -0.671 0.000 0.843 93 P CB 0.071 31.611 31.700 -0.268 0.000 0.787 94 Q N -1.236 118.433 119.800 -0.217 0.000 2.500 94 Q HA -0.110 4.230 4.340 0.000 0.000 0.213 94 Q C 0.473 176.416 176.000 -0.094 0.000 0.974 94 Q CA 1.179 56.919 55.803 -0.105 0.000 0.918 94 Q CB -0.460 28.245 28.738 -0.055 0.000 0.980 94 Q HN 0.247 nan 8.270 nan 0.000 0.505 95 D N -0.239 120.054 120.400 -0.179 0.000 2.500 95 D HA 0.140 4.780 4.640 0.000 0.000 0.217 95 D C 0.607 176.803 176.300 -0.173 0.000 1.159 95 D CA 0.593 54.515 54.000 -0.131 0.000 0.828 95 D CB 1.000 41.738 40.800 -0.104 0.000 1.039 95 D HN 0.429 nan 8.370 nan 0.000 0.512 96 G N 1.374 109.984 108.800 -0.317 0.000 2.179 96 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 96 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 96 G C 0.653 175.449 174.900 -0.173 0.000 1.010 96 G CA 0.240 45.170 45.100 -0.284 0.000 0.736 96 G HN 0.347 nan 8.290 nan 0.000 0.513 97 F N -3.651 116.292 119.950 -0.013 0.000 2.953 97 F HA -0.277 4.250 4.527 0.000 0.000 0.292 97 F C 1.363 177.168 175.800 0.008 0.000 0.747 97 F CA 0.523 58.509 58.000 -0.024 0.000 1.222 97 F CB -1.965 36.996 39.000 -0.064 0.000 1.457 97 F HN 0.441 nan 8.300 nan 0.000 0.383 98 c N 0.535 119.194 118.600 0.098 0.000 2.987 98 c HA 0.680 5.250 4.570 0.000 0.000 0.262 98 c C 1.867 175.928 174.090 -0.048 0.000 1.531 98 c CA -0.187 56.193 56.329 0.085 0.000 1.571 98 c CB -0.649 41.983 42.510 0.202 0.000 2.381 98 c HN 0.580 nan 8.230 nan 0.000 0.519 99 A N 0.205 122.997 122.820 -0.047 0.000 2.015 99 A HA 0.187 4.508 4.320 0.000 0.000 0.219 99 A C 0.878 178.369 177.584 -0.155 0.000 1.163 99 A CA 1.312 53.296 52.037 -0.089 0.000 0.646 99 A CB 0.180 19.152 19.000 -0.047 0.000 0.806 99 A HN 0.522 nan 8.150 nan 0.000 0.448 100 V N -2.098 117.721 119.914 -0.157 0.000 2.925 100 V HA 0.438 4.558 4.120 0.000 0.000 0.311 100 V C -1.520 174.455 176.094 -0.199 0.000 1.104 100 V CA -1.385 60.802 62.300 -0.188 0.000 0.954 100 V CB 1.673 33.459 31.823 -0.062 0.000 1.022 100 V HN 0.553 nan 8.190 nan 0.000 0.427 101 W N 4.593 125.861 121.300 -0.053 0.000 2.231 101 W HA 0.477 5.137 4.660 0.000 0.000 0.341 101 W C 1.397 177.860 176.519 -0.095 0.000 1.298 101 W CA 1.475 58.743 57.345 -0.128 0.000 1.266 101 W CB 0.612 29.941 29.460 -0.219 0.000 1.172 101 W HN 1.057 nan 8.180 nan 0.000 0.568 102 G N 0.177 109.121 108.800 0.241 0.000 2.201 102 G HA2 -0.313 3.647 3.960 0.000 0.000 0.212 102 G HA3 -0.313 3.647 3.960 0.000 0.000 0.212 102 G C 0.621 175.628 174.900 0.179 0.000 0.994 102 G CA -0.038 45.152 45.100 0.149 0.000 0.644 102 G HN 0.631 nan 8.290 nan 0.000 0.508 103 c N 2.060 120.769 118.600 0.181 0.000 2.495 103 c HA 0.267 4.838 4.570 0.000 0.000 0.275 103 c C 1.546 175.791 174.090 0.259 0.000 1.392 103 c CA 0.507 56.954 56.329 0.196 0.000 1.766 103 c CB -0.465 42.132 42.510 0.144 0.000 1.933 103 c HN 0.692 nan 8.230 nan 0.000 0.519 104 E N 1.804 122.189 120.200 0.308 0.000 2.398 104 E HA 0.035 4.385 4.350 0.000 0.000 0.263 104 E C 0.477 177.217 176.600 0.233 0.000 1.046 104 E CA 1.025 57.629 56.400 0.340 0.000 0.908 104 E CB 0.571 30.558 29.700 0.479 0.000 0.963 104 E HN 0.480 nan 8.360 nan 0.000 0.431 105 T N -0.629 114.011 114.554 0.145 0.000 2.975 105 T HA 0.200 4.550 4.350 0.000 0.000 0.261 105 T C 0.642 175.329 174.700 -0.022 0.000 0.984 105 T CA 0.411 62.508 62.100 -0.006 0.000 0.911 105 T CB 0.456 69.189 68.868 -0.223 0.000 1.127 105 T HN 0.583 nan 8.240 nan 0.000 0.514 106 T N -1.116 113.457 114.554 0.032 0.000 2.658 106 T HA 0.593 4.943 4.350 0.000 0.000 0.306 106 T C -0.629 174.058 174.700 -0.022 0.000 1.544 106 T CA 0.667 62.749 62.100 -0.031 0.000 0.991 106 T CB 1.064 69.898 68.868 -0.056 0.000 1.774 106 T HN 1.247 nan 8.240 nan 0.000 0.479 107 G N 0.555 109.289 108.800 -0.110 0.000 2.318 107 G HA2 0.188 4.148 3.960 0.000 0.000 0.367 107 G HA3 0.188 4.148 3.960 0.000 0.000 0.367 107 G C -1.608 172.914 174.900 -0.630 0.000 1.260 107 G CA -0.196 44.727 45.100 -0.294 0.000 1.055 107 G HN 0.770 nan 8.290 nan 0.000 0.484 108 E N 0.764 120.304 120.200 -1.100 0.000 2.460 108 E HA 0.550 4.900 4.350 0.000 0.000 0.249 108 E C -0.334 175.837 176.600 -0.715 0.000 0.962 108 E CA -0.052 55.861 56.400 -0.812 0.000 0.787 108 E CB 1.516 30.776 29.700 -0.732 0.000 1.341 108 E HN 0.870 nan 8.360 nan 0.000 0.407 109 T N -1.615 112.488 114.554 -0.751 0.000 2.841 109 T HA 0.163 4.513 4.350 0.000 0.000 0.296 109 T C 0.822 175.127 174.700 -0.659 0.000 1.166 109 T CA -0.792 60.802 62.100 -0.844 0.000 1.007 109 T CB 0.424 68.242 68.868 -1.750 0.000 1.253 109 T HN 0.402 nan 8.240 nan 0.000 0.511 110 Y N -0.297 119.778 120.300 -0.375 0.000 2.384 110 Y HA -0.030 4.520 4.550 0.000 0.000 0.289 110 Y C 1.565 177.423 175.900 -0.071 0.000 1.152 110 Y CA 0.900 58.915 58.100 -0.141 0.000 1.258 110 Y CB -0.838 37.631 38.460 0.014 0.000 0.979 110 Y HN 0.821 nan 8.280 nan 0.000 0.549 111 W N 0.262 121.233 121.300 -0.547 0.000 3.290 111 W HA 0.427 5.087 4.660 0.000 0.000 0.287 111 W C 0.052 176.436 176.519 -0.226 0.000 1.288 111 W CA -0.772 56.355 57.345 -0.362 0.000 1.725 111 W CB -0.204 28.910 29.460 -0.577 0.000 1.103 111 W HN -0.186 nan 8.180 nan 0.000 0.670 112 R N 0.767 121.016 120.500 -0.418 0.000 3.059 112 R HA -0.184 4.156 4.340 0.000 0.000 0.251 112 R C -2.449 173.711 176.300 -0.232 0.000 0.886 112 R CA 0.784 56.697 56.100 -0.312 0.000 0.634 112 R CB -2.453 27.763 30.300 -0.140 0.000 1.282 112 R HN 0.295 nan 8.270 nan 0.000 0.487 113 P HA 0.069 nan 4.420 nan 0.000 0.268 113 P C -0.082 177.172 177.300 -0.076 0.000 1.204 113 P CA 0.179 63.224 63.100 -0.092 0.000 0.768 113 P CB 1.280 32.940 31.700 -0.067 0.000 0.842 114 T N -1.037 113.506 114.554 -0.019 0.000 2.754 114 T HA 0.684 5.034 4.350 0.000 0.000 0.296 114 T C -0.748 173.928 174.700 -0.039 0.000 1.205 114 T CA -0.865 61.210 62.100 -0.043 0.000 1.009 114 T CB 1.597 70.445 68.868 -0.032 0.000 1.368 114 T HN 0.484 nan 8.240 nan 0.000 0.509 115 S N -0.900 114.752 115.700 -0.080 0.000 2.547 115 S HA 0.579 5.049 4.470 0.000 0.000 0.270 115 S C 0.185 174.736 174.600 -0.080 0.000 1.150 115 S CA 0.002 58.120 58.200 -0.136 0.000 0.850 115 S CB 1.436 64.379 63.200 -0.429 0.000 1.118 115 S HN 1.470 nan 8.310 nan 0.000 0.461 116 S N 1.756 117.471 115.700 0.025 0.000 2.559 116 S HA 0.219 4.689 4.470 0.000 0.000 0.226 116 S C 0.991 175.708 174.600 0.194 0.000 1.000 116 S CA -0.181 58.085 58.200 0.109 0.000 0.948 116 S CB -0.310 62.984 63.200 0.157 0.000 0.870 116 S HN 0.934 nan 8.310 nan 0.000 0.497 117 W N 0.170 121.495 121.300 0.041 0.000 2.782 117 W HA 0.447 5.107 4.660 0.000 0.000 0.268 117 W C -0.422 176.086 176.519 -0.019 0.000 1.043 117 W CA -0.194 57.173 57.345 0.036 0.000 1.387 117 W CB -0.576 28.891 29.460 0.012 0.000 0.904 117 W HN 0.086 nan 8.180 nan 0.000 0.625 118 D N 1.085 120.995 120.400 -0.816 0.000 2.358 118 D HA 0.080 4.720 4.640 0.000 0.000 0.244 118 D C 0.581 176.756 176.300 -0.208 0.000 1.163 118 D CA -0.072 53.471 54.000 -0.762 0.000 0.945 118 D CB 0.916 41.223 40.800 -0.821 0.000 1.152 118 D HN 0.066 nan 8.370 nan 0.000 0.451 119 Y N 0.414 120.835 120.300 0.201 0.000 2.523 119 Y HA 0.167 4.717 4.550 0.000 0.000 0.279 119 Y C 0.928 176.904 175.900 0.126 0.000 1.139 119 Y CA -0.398 57.848 58.100 0.244 0.000 1.296 119 Y CB 0.004 38.704 38.460 0.400 0.000 1.045 119 Y HN 0.252 nan 8.280 nan 0.000 0.538 120 I N -2.659 117.944 120.570 0.055 0.000 3.279 120 I HA 0.734 4.904 4.170 0.000 0.000 0.315 120 I C -0.796 175.192 176.117 -0.214 0.000 1.187 120 I CA -1.091 60.078 61.300 -0.218 0.000 0.953 120 I CB 2.476 40.142 38.000 -0.556 0.000 1.279 120 I HN -0.220 nan 8.210 nan 0.000 0.465 121 T N -0.149 114.263 114.554 -0.236 0.000 2.903 121 T HA 0.813 5.163 4.350 0.000 0.000 0.299 121 T C -0.988 173.607 174.700 -0.175 0.000 1.093 121 T CA -0.740 61.259 62.100 -0.169 0.000 1.002 121 T CB 1.931 70.719 68.868 -0.133 0.000 1.127 121 T HN 0.611 nan 8.240 nan 0.000 0.488 122 V N 2.380 122.236 119.914 -0.097 0.000 2.612 122 V HA 0.657 4.777 4.120 0.000 0.000 0.301 122 V C -0.554 175.560 176.094 0.034 0.000 1.059 122 V CA -0.953 61.320 62.300 -0.046 0.000 0.886 122 V CB 1.747 33.599 31.823 0.048 0.000 1.007 122 V HN 1.210 nan 8.190 nan 0.000 0.426 123 K N 2.814 123.207 120.400 -0.011 0.000 2.444 123 K HA 0.720 5.040 4.320 0.000 0.000 0.252 123 K C -0.960 175.669 176.600 0.048 0.000 0.993 123 K CA -1.158 55.137 56.287 0.013 0.000 0.847 123 K CB 2.696 35.152 32.500 -0.073 0.000 1.340 123 K HN 0.368 nan 8.250 nan 0.000 0.446 124 K N 0.588 121.039 120.400 0.085 0.000 2.326 124 K HA 0.155 4.475 4.320 0.000 0.000 0.275 124 K C 0.479 177.074 176.600 -0.009 0.000 1.018 124 K CA -0.044 56.281 56.287 0.062 0.000 0.962 124 K CB 0.991 33.545 32.500 0.091 0.000 0.953 124 K HN 0.773 nan 8.250 nan 0.000 0.475 125 G N 1.062 109.845 108.800 -0.028 0.000 2.531 125 G HA2 0.347 4.308 3.960 0.000 0.000 0.253 125 G HA3 0.347 4.308 3.960 0.000 0.000 0.253 125 G C -0.723 174.192 174.900 0.026 0.000 1.439 125 G CA -0.606 44.497 45.100 0.005 0.000 1.056 125 G HN 0.369 nan 8.290 nan 0.000 0.555 126 V N -0.504 119.435 119.914 0.042 0.000 2.483 126 V HA 0.705 4.825 4.120 0.000 0.000 0.295 126 V C 0.228 176.354 176.094 0.054 0.000 1.035 126 V CA -0.298 62.029 62.300 0.046 0.000 0.896 126 V CB 1.349 33.196 31.823 0.040 0.000 0.986 126 V HN 0.921 nan 8.190 nan 0.000 0.447 127 T N 2.514 117.115 114.554 0.079 0.000 2.885 127 T HA 0.283 4.633 4.350 0.000 0.000 0.322 127 T C 0.033 174.820 174.700 0.145 0.000 1.387 127 T CA -0.421 61.741 62.100 0.103 0.000 1.041 127 T CB 2.133 71.069 68.868 0.114 0.000 1.287 127 T HN 0.678 nan 8.240 nan 0.000 0.491 128 Q N 1.715 121.610 119.800 0.158 0.000 2.432 128 Q HA 0.211 4.551 4.340 0.000 0.000 0.205 128 Q C 1.773 177.920 176.000 0.246 0.000 0.945 128 Q CA 0.549 56.476 55.803 0.207 0.000 0.924 128 Q CB -0.047 28.851 28.738 0.266 0.000 1.016 128 Q HN 1.077 nan 8.270 nan 0.000 0.503 129 G N 2.082 111.006 108.800 0.206 0.000 2.698 129 G HA2 -0.349 3.611 3.960 0.000 0.000 0.337 129 G HA3 -0.349 3.611 3.960 0.000 0.000 0.337 129 G C 0.186 174.972 174.900 -0.189 0.000 1.196 129 G CA 0.618 45.815 45.100 0.162 0.000 0.965 129 G HN 0.340 nan 8.290 nan 0.000 0.550 130 I N 0.833 120.944 120.570 -0.765 0.000 2.582 130 I HA 0.655 4.825 4.170 0.000 0.000 0.292 130 I C -0.692 175.057 176.117 -0.614 0.000 1.066 130 I CA -0.940 59.853 61.300 -0.846 0.000 1.053 130 I CB 2.209 39.416 38.000 -1.321 0.000 1.241 130 I HN 0.742 nan 8.210 nan 0.000 0.421 131 Y N 2.676 122.843 120.300 -0.222 0.000 2.558 131 Y HA 0.405 4.955 4.550 0.000 0.000 0.333 131 Y C -0.938 175.129 175.900 0.279 0.000 1.125 131 Y CA -1.187 56.909 58.100 -0.007 0.000 1.039 131 Y CB 0.896 39.350 38.460 -0.010 0.000 1.331 131 Y HN 0.535 nan 8.280 nan 0.000 0.456 132 Q N 2.598 122.755 119.800 0.594 0.000 2.296 132 Q HA 0.543 4.883 4.340 0.000 0.000 0.262 132 Q C -0.858 175.301 176.000 0.265 0.000 0.981 132 Q CA -0.351 55.650 55.803 0.330 0.000 0.905 132 Q CB 0.621 29.444 28.738 0.141 0.000 1.186 132 Q HN 0.934 nan 8.270 nan 0.000 0.399 133 c N 2.146 120.826 118.600 0.133 0.000 2.626 133 c HA 0.765 5.335 4.570 0.000 0.000 0.310 133 c C 0.979 175.087 174.090 0.031 0.000 1.191 133 c CA 0.011 56.432 56.329 0.154 0.000 1.517 133 c CB 1.172 43.847 42.510 0.276 0.000 2.102 133 c HN 1.103 nan 8.230 nan 0.000 0.479 134 S N 2.755 118.473 115.700 0.030 0.000 4.158 134 S HA -0.265 4.205 4.470 0.000 0.000 0.538 134 S C 1.371 175.948 174.600 -0.038 0.000 1.845 134 S CA 2.144 60.342 58.200 -0.004 0.000 4.227 134 S CB -1.868 61.329 63.200 -0.005 0.000 0.452 134 S HN 2.101 nan 8.310 nan 0.000 0.455 135 G N 1.057 109.822 108.800 -0.060 0.000 2.990 135 G HA2 0.391 4.351 3.960 0.000 0.000 0.206 135 G HA3 0.391 4.351 3.960 0.000 0.000 0.206 135 G C 1.245 176.066 174.900 -0.132 0.000 1.169 135 G CA 0.971 46.021 45.100 -0.084 0.000 0.819 135 G HN 1.935 nan 8.290 nan 0.000 0.517 136 G N -1.225 107.481 108.800 -0.157 0.000 2.253 136 G HA2 -0.117 3.843 3.960 0.000 0.000 0.251 136 G HA3 -0.117 3.843 3.960 0.000 0.000 0.251 136 G C 0.994 175.619 174.900 -0.458 0.000 0.998 136 G CA 0.322 45.266 45.100 -0.261 0.000 0.621 136 G HN 1.148 nan 8.290 nan 0.000 0.524 137 G N -0.914 107.665 108.800 -0.368 0.000 2.683 137 G HA2 0.363 4.324 3.960 0.000 0.000 0.260 137 G HA3 0.363 4.324 3.960 0.000 0.000 0.260 137 G C -0.036 174.589 174.900 -0.459 0.000 1.238 137 G CA -0.202 44.625 45.100 -0.456 0.000 0.934 137 G HN 0.421 nan 8.290 nan 0.000 0.534 138 W N -0.782 120.386 121.300 -0.220 0.000 2.338 138 W HA 0.495 5.155 4.660 0.000 0.000 0.307 138 W C -0.092 176.156 176.519 -0.451 0.000 1.167 138 W CA -1.025 56.166 57.345 -0.256 0.000 1.208 138 W CB 1.285 30.677 29.460 -0.114 0.000 1.228 138 W HN 0.397 nan 8.180 nan 0.000 0.499 139 c N 2.326 120.827 118.600 -0.165 0.000 2.779 139 c HA 1.036 5.606 4.570 0.000 0.000 0.314 139 c C 0.462 174.181 174.090 -0.620 0.000 1.231 139 c CA -0.596 55.471 56.329 -0.438 0.000 1.652 139 c CB 1.184 43.410 42.510 -0.473 0.000 2.198 139 c HN 0.993 nan 8.230 nan 0.000 0.483 140 G N 1.322 109.910 108.800 -0.353 0.000 2.326 140 G HA2 0.216 4.176 3.960 0.000 0.000 0.413 140 G HA3 0.216 4.176 3.960 0.000 0.000 0.413 140 G C -2.985 171.946 174.900 0.050 0.000 1.444 140 G CA -0.657 44.325 45.100 -0.198 0.000 1.002 140 G HN 0.296 nan 8.290 nan 0.000 0.649 141 P HA 0.034 nan 4.420 nan 0.000 0.221 141 P C 1.924 179.242 177.300 0.031 0.000 1.145 141 P CA 1.370 64.508 63.100 0.065 0.000 0.795 141 P CB 0.131 31.875 31.700 0.072 0.000 0.775 142 c N -3.284 115.292 118.600 -0.040 0.000 2.422 142 c HA -0.092 4.478 4.570 0.000 0.000 0.286 142 c C 1.166 175.108 174.090 -0.247 0.000 1.412 142 c CA 0.334 56.577 56.329 -0.143 0.000 1.786 142 c CB -1.972 40.400 42.510 -0.229 0.000 1.835 142 c HN 0.172 nan 8.230 nan 0.000 0.533 143 Y N 0.851 121.130 120.300 -0.034 0.000 2.304 143 Y HA 0.277 4.827 4.550 0.000 0.000 0.328 143 Y C 0.442 176.344 175.900 0.004 0.000 1.123 143 Y CA -0.283 57.802 58.100 -0.025 0.000 1.218 143 Y CB 0.201 38.622 38.460 -0.064 0.000 1.207 143 Y HN 0.034 nan 8.280 nan 0.000 0.495 144 D N 3.401 123.896 120.400 0.159 0.000 2.339 144 D HA 0.005 4.645 4.640 0.000 0.000 0.256 144 D C 0.782 177.160 176.300 0.131 0.000 1.214 144 D CA -0.200 53.868 54.000 0.113 0.000 0.877 144 D CB 0.934 41.788 40.800 0.091 0.000 1.111 144 D HN 0.719 nan 8.370 nan 0.000 0.478 145 K N 2.670 123.131 120.400 0.100 0.000 2.439 145 K HA -0.001 4.319 4.320 0.000 0.000 0.197 145 K C 0.948 177.594 176.600 0.078 0.000 1.041 145 K CA 0.666 57.007 56.287 0.091 0.000 0.970 145 K CB 0.238 32.778 32.500 0.066 0.000 0.773 145 K HN 0.182 nan 8.250 nan 0.000 0.479 146 A N 0.974 123.836 122.820 0.069 0.000 2.415 146 A HA 0.266 4.586 4.320 0.000 0.000 0.248 146 A C 1.114 178.733 177.584 0.058 0.000 1.299 146 A CA -0.274 51.795 52.037 0.052 0.000 0.899 146 A CB 0.308 19.333 19.000 0.041 0.000 0.997 146 A HN 0.153 nan 8.150 nan 0.000 0.506 147 V N -1.196 118.771 119.914 0.089 0.000 3.426 147 V HA 0.225 4.345 4.120 0.000 0.000 0.271 147 V C 0.067 176.248 176.094 0.145 0.000 1.530 147 V CA 0.347 62.707 62.300 0.100 0.000 1.021 147 V CB 0.268 32.161 31.823 0.115 0.000 0.824 147 V HN 0.654 nan 8.190 nan 0.000 0.432 148 H N 0.443 119.538 119.070 0.042 0.000 3.022 148 H HA 0.329 4.886 4.556 0.000 0.000 0.307 148 H C -0.340 174.993 175.328 0.009 0.000 1.490 148 H CA 0.131 56.193 56.048 0.023 0.000 1.584 148 H CB 1.135 30.912 29.762 0.026 0.000 2.045 148 H HN 0.227 nan 8.280 nan 0.000 0.672 149 S N 1.701 117.463 115.700 0.103 0.000 2.617 149 S HA 0.306 4.776 4.470 0.000 0.000 0.255 149 S C 1.263 175.954 174.600 0.152 0.000 1.318 149 S CA 1.704 59.962 58.200 0.096 0.000 0.978 149 S CB 0.466 63.681 63.200 0.026 0.000 0.961 149 S HN 1.363 nan 8.310 nan 0.000 0.582 150 S N -0.261 115.492 115.700 0.087 0.000 1.467 150 S HA -0.210 4.260 4.470 0.000 0.000 0.243 150 S C 0.424 175.054 174.600 0.049 0.000 0.713 150 S CA 1.308 59.551 58.200 0.072 0.000 1.248 150 S CB -2.895 60.357 63.200 0.088 0.000 1.485 150 S HN 1.075 nan 8.310 nan 0.000 0.508 151 T N 4.874 119.466 114.554 0.064 0.000 2.695 151 T HA 0.396 4.746 4.350 0.000 0.000 0.264 151 T C 0.566 175.213 174.700 -0.088 0.000 0.993 151 T CA 1.013 63.032 62.100 -0.135 0.000 1.248 151 T CB -0.107 68.541 68.868 -0.367 0.000 0.946 151 T HN 0.700 nan 8.240 nan 0.000 0.526 152 T N 3.142 117.647 114.554 -0.080 0.000 2.788 152 T HA 0.300 4.651 4.350 0.000 0.000 0.333 152 T C 1.772 176.452 174.700 -0.034 0.000 1.090 152 T CA 0.483 62.563 62.100 -0.033 0.000 1.094 152 T CB 0.142 69.003 68.868 -0.012 0.000 0.999 152 T HN 0.928 nan 8.240 nan 0.000 0.549 153 G N 0.885 109.700 108.800 0.025 0.000 2.480 153 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 153 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 153 G C 0.495 175.430 174.900 0.059 0.000 1.073 153 G CA 0.326 45.457 45.100 0.052 0.000 0.643 153 G HN 1.529 nan 8.290 nan 0.000 0.525 154 A N 0.771 123.625 122.820 0.058 0.000 2.592 154 A HA 0.456 4.777 4.320 0.000 0.000 0.250 154 A C 1.050 178.680 177.584 0.077 0.000 1.017 154 A CA 1.579 53.675 52.037 0.098 0.000 0.794 154 A CB -0.180 18.880 19.000 0.100 0.000 0.917 154 A HN 2.134 nan 8.150 nan 0.000 0.515 155 S N 2.048 117.793 115.700 0.075 0.000 2.722 155 S HA 0.591 5.061 4.470 0.000 0.000 0.292 155 S C -0.112 174.519 174.600 0.053 0.000 1.135 155 S CA -0.444 57.789 58.200 0.055 0.000 1.003 155 S CB 1.016 64.244 63.200 0.047 0.000 1.067 155 S HN 0.877 nan 8.310 nan 0.000 0.546 156 E N -0.386 119.839 120.200 0.041 0.000 2.316 156 E HA 0.485 4.835 4.350 0.000 0.000 0.275 156 E C 0.942 177.563 176.600 0.035 0.000 1.029 156 E CA -0.408 56.015 56.400 0.039 0.000 0.871 156 E CB 0.135 29.854 29.700 0.031 0.000 1.022 156 E HN 1.242 nan 8.360 nan 0.000 0.418 157 G N 2.808 111.630 108.800 0.037 0.000 2.253 157 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 157 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 157 G C 0.956 175.873 174.900 0.028 0.000 0.998 157 G CA 0.069 45.187 45.100 0.030 0.000 0.621 157 G HN 1.754 nan 8.290 nan 0.000 0.524 158 G N -0.376 108.444 108.800 0.033 0.000 2.160 158 G HA2 -0.252 3.709 3.960 0.000 0.000 0.244 158 G HA3 -0.252 3.709 3.960 0.000 0.000 0.244 158 G C 0.236 175.143 174.900 0.012 0.000 1.022 158 G CA 0.901 46.014 45.100 0.020 0.000 0.741 158 G HN 1.055 nan 8.290 nan 0.000 0.508 159 R N -0.284 120.227 120.500 0.019 0.000 2.404 159 R HA 0.398 4.738 4.340 0.000 0.000 0.315 159 R C 1.142 177.456 176.300 0.023 0.000 1.032 159 R CA 0.740 56.849 56.100 0.014 0.000 0.992 159 R CB 0.032 30.339 30.300 0.012 0.000 0.959 159 R HN 0.930 nan 8.270 nan 0.000 0.428 160 c N 0.821 119.437 118.600 0.027 0.000 3.607 160 c HA 0.331 4.901 4.570 0.000 0.000 0.304 160 c C -0.267 173.853 174.090 0.050 0.000 2.634 160 c CA -0.967 55.396 56.329 0.057 0.000 1.594 160 c CB -0.418 42.148 42.510 0.092 0.000 3.304 160 c HN 0.741 nan 8.230 nan 0.000 0.392 161 N N 2.640 121.336 118.700 -0.006 0.000 2.642 161 N HA 0.257 4.998 4.740 0.000 0.000 0.308 161 N C -2.930 172.500 175.510 -0.134 0.000 1.914 161 N CA -0.383 52.636 53.050 -0.052 0.000 0.893 161 N CB 1.743 40.191 38.487 -0.064 0.000 1.322 161 N HN 0.531 nan 8.380 nan 0.000 0.490 162 P HA 0.139 nan 4.420 nan 0.000 0.271 162 P C -0.340 176.801 177.300 -0.265 0.000 1.220 162 P CA 0.077 63.082 63.100 -0.159 0.000 0.768 162 P CB 1.337 33.007 31.700 -0.049 0.000 0.848 163 L N 3.925 124.838 121.223 -0.516 0.000 2.333 163 L HA 0.592 4.932 4.340 0.000 0.000 0.269 163 L C 0.356 176.878 176.870 -0.579 0.000 1.010 163 L CA -1.128 53.321 54.840 -0.652 0.000 0.818 163 L CB 1.921 43.249 42.059 -1.218 0.000 1.306 163 L HN 0.261 nan 8.230 nan 0.000 0.430 164 I N 3.200 123.531 120.570 -0.399 0.000 2.447 164 I HA 0.413 4.583 4.170 0.000 0.000 0.287 164 I C -0.919 175.006 176.117 -0.320 0.000 1.023 164 I CA -0.430 60.633 61.300 -0.394 0.000 1.083 164 I CB 2.377 40.190 38.000 -0.312 0.000 1.245 164 I HN 0.390 nan 8.210 nan 0.000 0.434 165 L N 6.798 127.832 121.223 -0.316 0.000 2.341 165 L HA 0.559 4.900 4.340 0.000 0.000 0.278 165 L C -1.088 175.554 176.870 -0.381 0.000 1.005 165 L CA -0.111 54.548 54.840 -0.301 0.000 0.818 165 L CB 1.589 43.507 42.059 -0.234 0.000 1.259 165 L HN 0.640 nan 8.230 nan 0.000 0.418 166 Q N 3.459 123.033 119.800 -0.375 0.000 2.423 166 Q HA 0.474 4.814 4.340 0.000 0.000 0.278 166 Q C -1.633 174.151 176.000 -0.360 0.000 1.097 166 Q CA -0.682 54.951 55.803 -0.282 0.000 0.809 166 Q CB 2.874 31.525 28.738 -0.144 0.000 1.391 166 Q HN 0.481 nan 8.270 nan 0.000 0.428 167 F N 0.843 120.704 119.950 -0.148 0.000 2.396 167 F HA 0.286 4.814 4.527 0.000 0.000 0.343 167 F C 1.147 176.892 175.800 -0.091 0.000 1.104 167 F CA -0.515 57.419 58.000 -0.109 0.000 1.161 167 F CB 1.073 39.978 39.000 -0.159 0.000 1.146 167 F HN 0.420 nan 8.300 nan 0.000 0.522 168 T N -1.045 113.574 114.554 0.110 0.000 2.824 168 T HA 0.178 4.528 4.350 0.000 0.000 0.277 168 T C 0.999 175.724 174.700 0.042 0.000 0.975 168 T CA -0.598 61.536 62.100 0.057 0.000 0.966 168 T CB 1.150 70.051 68.868 0.055 0.000 1.054 168 T HN 0.721 nan 8.240 nan 0.000 0.533 169 Q N 0.058 119.871 119.800 0.021 0.000 2.061 169 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 169 Q C 2.001 178.017 176.000 0.027 0.000 0.984 169 Q CA 1.492 57.294 55.803 -0.000 0.000 0.846 169 Q CB -0.051 28.696 28.738 0.015 0.000 0.902 169 Q HN 0.496 nan 8.270 nan 0.000 0.421 170 K N -0.643 119.818 120.400 0.102 0.000 2.097 170 K HA -0.074 4.246 4.320 0.000 0.000 0.206 170 K C 1.996 178.717 176.600 0.202 0.000 1.049 170 K CA 1.265 57.658 56.287 0.177 0.000 0.933 170 K CB -0.768 31.892 32.500 0.266 0.000 0.717 170 K HN 0.379 nan 8.250 nan 0.000 0.442 171 G N 1.239 110.201 108.800 0.270 0.000 2.422 171 G HA2 -0.255 3.706 3.960 0.000 0.000 0.218 171 G HA3 -0.255 3.706 3.960 0.000 0.000 0.218 171 G C 1.603 176.587 174.900 0.139 0.000 1.146 171 G CA 0.377 45.683 45.100 0.343 0.000 0.769 171 G HN 0.294 nan 8.290 nan 0.000 0.547 172 R N -0.122 120.232 120.500 -0.243 0.000 2.280 172 R HA 0.061 4.401 4.340 0.000 0.000 0.207 172 R C 2.191 178.298 176.300 -0.322 0.000 1.043 172 R CA 0.876 56.438 56.100 -0.896 0.000 1.006 172 R CB 0.053 29.857 30.300 -0.827 0.000 0.885 172 R HN 0.454 nan 8.270 nan 0.000 0.467 173 Q N -0.987 118.767 119.800 -0.076 0.000 2.246 173 Q HA 0.104 4.445 4.340 0.000 0.000 0.222 173 Q C 0.336 176.352 176.000 0.026 0.000 0.851 173 Q CA 0.046 55.857 55.803 0.013 0.000 0.945 173 Q CB 1.302 30.050 28.738 0.017 0.000 1.122 173 Q HN -0.002 nan 8.270 nan 0.000 0.508 174 T N 0.629 115.156 114.554 -0.044 0.000 2.874 174 T HA 0.276 4.626 4.350 0.000 0.000 0.281 174 T C 0.168 174.784 174.700 -0.139 0.000 0.994 174 T CA -0.493 61.477 62.100 -0.217 0.000 1.015 174 T CB 1.011 69.439 68.868 -0.732 0.000 1.028 174 T HN 0.242 nan 8.240 nan 0.000 0.523 175 S N 1.857 117.443 115.700 -0.191 0.000 2.545 175 S HA 0.340 4.810 4.470 0.000 0.000 0.275 175 S C -0.867 173.611 174.600 -0.203 0.000 1.299 175 S CA -0.750 57.411 58.200 -0.064 0.000 1.048 175 S CB 0.257 63.433 63.200 -0.040 0.000 0.938 175 S HN 0.787 nan 8.310 nan 0.000 0.496 176 W N 1.516 122.832 121.300 0.028 0.000 1.853 176 W HA 0.355 5.015 4.660 0.000 0.000 0.290 176 W C -0.859 175.649 176.519 -0.017 0.000 0.821 176 W CA -0.698 56.670 57.345 0.038 0.000 2.222 176 W CB 0.427 29.952 29.460 0.109 0.000 2.392 176 W HN 0.580 nan 8.180 nan 0.000 0.420 177 D N 1.563 122.024 120.400 0.101 0.000 2.443 177 D HA 0.489 5.129 4.640 0.000 0.000 0.221 177 D C 0.665 176.995 176.300 0.051 0.000 1.097 177 D CA 0.402 54.436 54.000 0.057 0.000 0.865 177 D CB 1.297 42.108 40.800 0.019 0.000 1.034 177 D HN 0.388 nan 8.370 nan 0.000 0.511 178 G N 3.342 112.186 108.800 0.074 0.000 2.629 178 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 178 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 178 G C -2.928 172.057 174.900 0.140 0.000 1.232 178 G CA -1.218 43.925 45.100 0.072 0.000 0.803 178 G HN 0.298 nan 8.290 nan 0.000 0.638 179 P HA 0.437 nan 4.420 nan 0.000 0.277 179 P C -0.661 176.746 177.300 0.178 0.000 1.240 179 P CA -0.080 63.151 63.100 0.217 0.000 0.798 179 P CB 1.144 32.944 31.700 0.167 0.000 0.979 180 K N 0.884 121.453 120.400 0.281 0.000 2.270 180 K HA 0.541 4.861 4.320 0.000 0.000 0.255 180 K C -0.339 176.304 176.600 0.073 0.000 0.936 180 K CA -0.607 55.726 56.287 0.077 0.000 0.809 180 K CB 1.852 34.352 32.500 0.000 0.000 1.131 180 K HN 0.364 nan 8.250 nan 0.000 0.427 181 S N 1.069 116.629 115.700 -0.233 0.000 2.607 181 S HA 0.549 5.019 4.470 0.000 0.000 0.303 181 S C -1.154 173.110 174.600 -0.560 0.000 1.086 181 S CA -0.882 57.202 58.200 -0.193 0.000 0.995 181 S CB 1.194 64.355 63.200 -0.065 0.000 1.084 181 S HN 0.431 nan 8.310 nan 0.000 0.507 182 W N 0.106 121.119 121.300 -0.478 0.000 3.031 182 W HA 0.591 5.252 4.660 0.000 0.000 0.337 182 W C -0.040 176.317 176.519 -0.269 0.000 1.187 182 W CA -1.010 56.046 57.345 -0.481 0.000 1.166 182 W CB 2.113 31.117 29.460 -0.760 0.000 1.437 182 W HN 0.857 nan 8.180 nan 0.000 0.551 183 G N 1.593 110.582 108.800 0.316 0.000 2.448 183 G HA2 0.689 4.649 3.960 0.000 0.000 0.324 183 G HA3 0.689 4.649 3.960 0.000 0.000 0.324 183 G C -2.194 172.850 174.900 0.240 0.000 1.203 183 G CA -0.746 44.505 45.100 0.252 0.000 0.954 183 G HN 0.382 nan 8.290 nan 0.000 0.480 184 L N 1.458 122.806 121.223 0.208 0.000 2.385 184 L HA 0.758 5.098 4.340 0.000 0.000 0.273 184 L C -0.576 176.318 176.870 0.040 0.000 0.990 184 L CA -0.993 53.943 54.840 0.159 0.000 0.821 184 L CB 1.647 43.819 42.059 0.188 0.000 1.279 184 L HN 0.387 nan 8.230 nan 0.000 0.412 185 R N 5.327 125.718 120.500 -0.182 0.000 2.628 185 R HA 0.528 4.868 4.340 0.000 0.000 0.288 185 R C -1.343 174.810 176.300 -0.246 0.000 0.980 185 R CA -0.883 55.021 56.100 -0.326 0.000 0.891 185 R CB 2.300 32.161 30.300 -0.732 0.000 1.188 185 R HN 0.640 nan 8.270 nan 0.000 0.450 186 L N 2.726 123.888 121.223 -0.101 0.000 2.349 186 L HA 0.233 4.573 4.340 0.000 0.000 0.275 186 L C -0.292 176.681 176.870 0.171 0.000 1.115 186 L CA -0.550 54.308 54.840 0.030 0.000 0.820 186 L CB 0.288 42.242 42.059 -0.174 0.000 1.135 186 L HN 0.490 nan 8.230 nan 0.000 0.445 187 Y N 5.193 125.625 120.300 0.220 0.000 2.535 187 Y HA 0.343 4.893 4.550 0.000 0.000 0.349 187 Y C -0.072 175.937 175.900 0.182 0.000 0.992 187 Y CA -0.503 57.815 58.100 0.365 0.000 1.248 187 Y CB 0.004 38.709 38.460 0.409 0.000 1.124 187 Y HN 0.497 nan 8.280 nan 0.000 0.520 188 R N 2.285 122.743 120.500 -0.070 0.000 2.905 188 R HA 0.517 4.857 4.340 0.000 0.000 0.260 188 R C -0.707 175.491 176.300 -0.171 0.000 1.086 188 R CA -1.269 54.740 56.100 -0.151 0.000 0.978 188 R CB 1.602 31.851 30.300 -0.086 0.000 1.215 188 R HN 0.352 nan 8.270 nan 0.000 0.480 189 S N 0.666 116.303 115.700 -0.105 0.000 3.170 189 S HA 0.521 4.991 4.470 0.000 0.000 0.257 189 S C -0.061 174.541 174.600 0.004 0.000 1.284 189 S CA 0.011 58.176 58.200 -0.057 0.000 0.973 189 S CB 0.610 63.783 63.200 -0.044 0.000 1.330 189 S HN 0.822 nan 8.310 nan 0.000 0.493 190 G N 1.811 110.628 108.800 0.029 0.000 2.320 190 G HA2 0.045 4.005 3.960 0.000 0.000 0.274 190 G HA3 0.045 4.005 3.960 0.000 0.000 0.274 190 G C -1.382 173.583 174.900 0.109 0.000 1.324 190 G CA -1.080 44.069 45.100 0.080 0.000 0.957 190 G HN 0.315 nan 8.290 nan 0.000 0.481 191 Y N 1.786 122.091 120.300 0.007 0.000 2.610 191 Y HA 0.425 4.975 4.550 0.000 0.000 0.332 191 Y C -0.054 175.802 175.900 -0.072 0.000 1.201 191 Y CA 0.477 58.568 58.100 -0.014 0.000 1.465 191 Y CB 0.739 39.192 38.460 -0.012 0.000 1.283 191 Y HN 0.325 nan 8.280 nan 0.000 0.563 192 D N 8.625 128.596 120.400 -0.715 0.000 2.479 192 D HA 0.207 4.847 4.640 0.000 0.000 0.218 192 D C -2.458 173.269 176.300 -0.954 0.000 1.131 192 D CA -1.463 52.187 54.000 -0.584 0.000 0.916 192 D CB 0.474 41.166 40.800 -0.179 0.000 1.022 192 D HN 0.353 nan 8.370 nan 0.000 0.515 193 P HA 0.013 nan 4.420 nan 0.000 0.267 193 P C -0.202 176.951 177.300 -0.245 0.000 1.201 193 P CA 0.009 62.736 63.100 -0.622 0.000 0.775 193 P CB 1.153 32.169 31.700 -1.139 0.000 0.854 194 I N 1.062 121.693 120.570 0.101 0.000 2.441 194 I HA 0.564 4.734 4.170 0.000 0.000 0.295 194 I C 0.144 176.517 176.117 0.427 0.000 0.994 194 I CA -0.849 60.584 61.300 0.221 0.000 1.144 194 I CB 1.923 39.975 38.000 0.087 0.000 1.314 194 I HN 0.330 nan 8.210 nan 0.000 0.445 195 A N 7.412 130.408 122.820 0.293 0.000 2.359 195 A HA 0.846 5.166 4.320 0.000 0.000 0.303 195 A C -1.047 176.631 177.584 0.157 0.000 1.066 195 A CA -0.467 51.646 52.037 0.127 0.000 0.730 195 A CB 1.027 19.935 19.000 -0.153 0.000 1.211 195 A HN 0.657 nan 8.150 nan 0.000 0.439 196 L N 2.724 124.032 121.223 0.141 0.000 2.329 196 L HA 0.824 5.164 4.340 0.000 0.000 0.279 196 L C -0.549 176.461 176.870 0.234 0.000 1.014 196 L CA -0.607 54.328 54.840 0.158 0.000 0.814 196 L CB 1.442 43.563 42.059 0.104 0.000 1.257 196 L HN 0.825 nan 8.230 nan 0.000 0.424 197 F N -0.062 119.982 119.950 0.156 0.000 2.643 197 F HA 0.871 5.398 4.527 0.000 0.000 0.314 197 F C -0.702 175.221 175.800 0.204 0.000 1.096 197 F CA -0.756 57.305 58.000 0.101 0.000 0.953 197 F CB 1.766 40.752 39.000 -0.022 0.000 1.345 197 F HN 0.280 nan 8.300 nan 0.000 0.468 198 S N 0.539 116.472 115.700 0.388 0.000 2.599 198 S HA 0.831 5.301 4.470 0.000 0.000 0.287 198 S C -1.462 173.404 174.600 0.444 0.000 1.105 198 S CA -0.792 57.624 58.200 0.360 0.000 0.899 198 S CB 2.137 65.476 63.200 0.232 0.000 1.100 198 S HN 0.631 nan 8.310 nan 0.000 0.482 199 V N 2.265 122.505 119.914 0.543 0.000 2.588 199 V HA 0.841 4.961 4.120 0.000 0.000 0.304 199 V C -0.465 175.959 176.094 0.549 0.000 1.042 199 V CA -0.559 62.066 62.300 0.542 0.000 0.877 199 V CB 1.539 33.767 31.823 0.675 0.000 0.996 199 V HN 1.045 nan 8.190 nan 0.000 0.425 200 S N 4.207 120.127 115.700 0.366 0.000 2.579 200 S HA 0.826 5.296 4.470 0.000 0.000 0.272 200 S C -1.019 173.506 174.600 -0.125 0.000 1.141 200 S CA -1.030 57.288 58.200 0.198 0.000 0.843 200 S CB 2.637 65.916 63.200 0.131 0.000 1.122 200 S HN 0.748 nan 8.310 nan 0.000 0.468 201 R N 0.513 120.770 120.500 -0.406 0.000 2.670 201 R HA 0.521 4.861 4.340 0.000 0.000 0.289 201 R C -1.414 174.597 176.300 -0.482 0.000 0.965 201 R CA -0.523 55.068 56.100 -0.848 0.000 0.899 201 R CB 1.317 30.686 30.300 -1.552 0.000 1.173 201 R HN 0.721 nan 8.270 nan 0.000 0.456 202 Q N 2.437 121.969 119.800 -0.447 0.000 2.353 202 Q HA 0.399 4.739 4.340 0.000 0.000 0.268 202 Q C -1.233 174.578 176.000 -0.314 0.000 1.045 202 Q CA -0.785 54.844 55.803 -0.291 0.000 0.811 202 Q CB 2.691 31.312 28.738 -0.195 0.000 1.305 202 Q HN 0.368 nan 8.270 nan 0.000 0.447 203 V N 3.774 123.520 119.914 -0.280 0.000 2.349 203 V HA 0.520 4.640 4.120 0.000 0.000 0.284 203 V C -0.299 175.626 176.094 -0.282 0.000 1.014 203 V CA -0.268 61.851 62.300 -0.302 0.000 0.826 203 V CB 1.111 32.703 31.823 -0.384 0.000 1.009 203 V HN 0.707 nan 8.190 nan 0.000 0.431 204 M N 1.927 121.409 119.600 -0.196 0.000 2.644 204 M HA 0.507 4.987 4.480 0.000 0.000 0.304 204 M C 0.202 176.466 176.300 -0.060 0.000 1.215 204 M CA -0.571 54.645 55.300 -0.140 0.000 0.871 204 M CB 2.575 35.117 32.600 -0.097 0.000 1.740 204 M HN 0.457 nan 8.290 nan 0.000 0.464 205 T N 1.673 116.210 114.554 -0.028 0.000 2.855 205 T HA 0.291 4.641 4.350 0.000 0.000 0.314 205 T C 0.290 175.006 174.700 0.026 0.000 1.077 205 T CA -0.078 62.047 62.100 0.041 0.000 1.095 205 T CB 0.179 69.063 68.868 0.026 0.000 0.987 205 T HN 0.343 nan 8.240 nan 0.000 0.546 206 I N 1.880 122.470 120.570 0.034 0.000 2.764 206 I HA 0.413 4.583 4.170 0.000 0.000 0.294 206 I C 0.777 176.895 176.117 0.002 0.000 1.045 206 I CA -0.469 60.837 61.300 0.010 0.000 1.340 206 I CB 0.919 38.919 38.000 -0.000 0.000 1.436 206 I HN 0.720 nan 8.210 nan 0.000 0.567 207 T N 1.288 115.840 114.554 -0.003 0.000 2.982 207 T HA 0.554 4.905 4.350 0.000 0.000 0.321 207 T C -1.898 172.800 174.700 -0.005 0.000 1.229 207 T CA -1.101 60.996 62.100 -0.004 0.000 1.044 207 T CB 1.311 70.176 68.868 -0.005 0.000 1.184 207 T HN 0.579 nan 8.240 nan 0.000 0.477 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 208 P CB 0.000 31.698 31.700 -0.003 0.000 0.726