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 3fo1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLAW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI NRVEAEDLGV YYcFQGSHLP DATA SEQUENCE PTFGGGTKLE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.561 176.600 -0.065 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 2 L N 2.394 123.562 121.223 -0.091 0.000 2.452 2 L HA 0.401 4.736 4.340 -0.008 0.000 0.267 2 L C -0.330 176.497 176.870 -0.072 0.000 1.188 2 L CA -0.109 54.668 54.840 -0.104 0.000 0.821 2 L CB 1.112 43.083 42.059 -0.147 0.000 1.102 2 L HN 0.329 nan 8.230 nan 0.000 0.470 3 V N 3.213 123.095 119.914 -0.054 0.000 2.487 3 V HA 0.459 4.574 4.120 -0.008 0.000 0.298 3 V C -0.138 175.944 176.094 -0.021 0.000 1.028 3 V CA -0.693 61.591 62.300 -0.027 0.000 0.860 3 V CB 1.778 33.595 31.823 -0.010 0.000 0.991 3 V HN 0.556 nan 8.190 nan 0.000 0.427 4 M N 3.413 123.005 119.600 -0.014 0.000 2.088 4 M HA 0.410 4.886 4.480 -0.008 0.000 0.346 4 M C -0.138 176.189 176.300 0.044 0.000 1.111 4 M CA -0.137 55.164 55.300 0.001 0.000 1.017 4 M CB 1.127 33.705 32.600 -0.036 0.000 1.568 4 M HN 0.547 nan 8.290 nan 0.000 0.445 5 T N 3.895 118.485 114.554 0.060 0.000 2.756 5 T HA 0.410 4.755 4.350 -0.008 0.000 0.290 5 T C 0.038 174.801 174.700 0.105 0.000 0.985 5 T CA -0.469 61.678 62.100 0.077 0.000 0.955 5 T CB 1.024 69.932 68.868 0.067 0.000 0.930 5 T HN 0.482 nan 8.240 nan 0.000 0.451 6 Q N 2.404 122.275 119.800 0.120 0.000 2.307 6 Q HA 0.566 4.902 4.340 -0.008 0.000 0.262 6 Q C -0.179 175.899 176.000 0.131 0.000 0.961 6 Q CA -0.686 55.210 55.803 0.155 0.000 0.882 6 Q CB 1.514 30.360 28.738 0.181 0.000 1.264 6 Q HN 0.797 nan 8.270 nan 0.000 0.446 7 T N -0.441 114.194 114.554 0.135 0.000 2.906 7 T HA 0.679 5.024 4.350 -0.008 0.000 0.295 7 T C -2.687 172.075 174.700 0.102 0.000 1.061 7 T CA -2.021 60.141 62.100 0.103 0.000 1.000 7 T CB 1.843 70.760 68.868 0.081 0.000 1.103 7 T HN 0.263 nan 8.240 nan 0.000 0.486 8 P HA 0.318 nan 4.420 nan 0.000 0.277 8 P C 0.860 178.204 177.300 0.072 0.000 1.271 8 P CA -0.846 62.294 63.100 0.067 0.000 0.795 8 P CB 1.168 32.900 31.700 0.053 0.000 1.101 9 L N -0.340 120.921 121.223 0.063 0.000 2.093 9 L HA -0.034 4.302 4.340 -0.008 0.000 0.208 9 L C 1.096 178.001 176.870 0.058 0.000 1.085 9 L CA 1.680 56.555 54.840 0.058 0.000 0.755 9 L CB -0.110 41.981 42.059 0.052 0.000 0.904 9 L HN 0.412 nan 8.230 nan 0.000 0.435 10 S N -1.184 114.552 115.700 0.060 0.000 2.547 10 S HA 0.520 4.985 4.470 -0.008 0.000 0.281 10 S C -1.263 173.376 174.600 0.065 0.000 1.118 10 S CA -0.695 57.544 58.200 0.066 0.000 0.947 10 S CB 1.580 64.817 63.200 0.062 0.000 1.053 10 S HN 0.052 nan 8.310 nan 0.000 0.482 11 L N 6.132 127.399 121.223 0.073 0.000 2.490 11 L HA 0.571 4.906 4.340 -0.008 0.000 0.256 11 L C -2.652 174.259 176.870 0.069 0.000 1.089 11 L CA -1.546 53.330 54.840 0.061 0.000 0.916 11 L CB 1.705 43.792 42.059 0.047 0.000 1.188 11 L HN 0.378 nan 8.230 nan 0.000 0.476 12 P HA 0.188 nan 4.420 nan 0.000 0.276 12 P C -0.886 176.449 177.300 0.060 0.000 1.264 12 P CA 0.184 63.335 63.100 0.086 0.000 0.769 12 P CB 1.434 33.193 31.700 0.098 0.000 0.840 13 V N 3.286 123.230 119.914 0.050 0.000 2.823 13 V HA 0.456 4.571 4.120 -0.008 0.000 0.312 13 V C -0.324 175.775 176.094 0.008 0.000 1.072 13 V CA -0.617 61.694 62.300 0.018 0.000 0.937 13 V CB 2.421 34.240 31.823 -0.006 0.000 1.013 13 V HN 0.407 nan 8.190 nan 0.000 0.430 14 S N 5.712 121.410 115.700 -0.004 0.000 2.565 14 S HA 0.535 5.001 4.470 -0.008 0.000 0.274 14 S C -0.191 174.388 174.600 -0.036 0.000 1.309 14 S CA -0.434 57.756 58.200 -0.017 0.000 1.043 14 S CB 0.854 64.049 63.200 -0.009 0.000 0.939 14 S HN 0.664 nan 8.310 nan 0.000 0.504 15 L N 2.882 124.075 121.223 -0.050 0.000 2.628 15 L HA 0.153 4.489 4.340 -0.008 0.000 0.274 15 L C 1.543 178.384 176.870 -0.048 0.000 1.209 15 L CA 0.649 55.457 54.840 -0.054 0.000 0.930 15 L CB -0.485 41.536 42.059 -0.062 0.000 1.183 15 L HN 1.095 nan 8.230 nan 0.000 0.492 16 G N 1.838 110.605 108.800 -0.054 0.000 2.195 16 G HA2 -0.226 3.730 3.960 -0.008 0.000 0.246 16 G HA3 -0.226 3.730 3.960 -0.008 0.000 0.246 16 G C 0.083 174.948 174.900 -0.058 0.000 0.984 16 G CA -0.085 44.982 45.100 -0.056 0.000 0.633 16 G HN 0.603 nan 8.290 nan 0.000 0.525 17 D N 0.163 120.529 120.400 -0.056 0.000 2.411 17 D HA 0.506 5.141 4.640 -0.008 0.000 0.251 17 D C 0.714 176.966 176.300 -0.080 0.000 1.201 17 D CA -0.044 53.922 54.000 -0.056 0.000 0.996 17 D CB 0.517 41.292 40.800 -0.041 0.000 1.101 17 D HN 0.515 nan 8.370 nan 0.000 0.504 18 Q N -0.114 119.638 119.800 -0.080 0.000 2.235 18 Q HA 0.565 4.901 4.340 -0.008 0.000 0.250 18 Q C -1.509 174.430 176.000 -0.102 0.000 0.909 18 Q CA -0.832 54.908 55.803 -0.105 0.000 0.910 18 Q CB 1.123 29.805 28.738 -0.094 0.000 1.223 18 Q HN 0.432 nan 8.270 nan 0.000 0.432 19 A N 2.830 125.566 122.820 -0.140 0.000 2.330 19 A HA 0.598 4.913 4.320 -0.008 0.000 0.327 19 A C -0.937 176.549 177.584 -0.163 0.000 1.155 19 A CA -0.581 51.371 52.037 -0.141 0.000 0.803 19 A CB 1.945 20.842 19.000 -0.171 0.000 1.208 19 A HN 0.605 nan 8.150 nan 0.000 0.477 20 S N 1.669 117.295 115.700 -0.125 0.000 2.605 20 S HA 0.668 5.134 4.470 -0.008 0.000 0.308 20 S C -0.870 173.673 174.600 -0.094 0.000 1.113 20 S CA -0.362 57.768 58.200 -0.117 0.000 1.049 20 S CB 0.148 63.307 63.200 -0.069 0.000 1.001 20 S HN 0.522 nan 8.310 nan 0.000 0.480 21 I N 2.906 123.397 120.570 -0.132 0.000 2.433 21 I HA 0.419 4.585 4.170 -0.008 0.000 0.292 21 I C 0.136 176.309 176.117 0.094 0.000 1.001 21 I CA -0.458 60.819 61.300 -0.040 0.000 1.119 21 I CB 2.154 40.087 38.000 -0.111 0.000 1.289 21 I HN 0.474 nan 8.210 nan 0.000 0.438 22 S N 4.866 120.680 115.700 0.190 0.000 2.525 22 S HA 0.535 5.001 4.470 -0.008 0.000 0.290 22 S C -0.983 173.843 174.600 0.377 0.000 1.152 22 S CA -0.434 57.921 58.200 0.257 0.000 1.072 22 S CB 1.156 64.450 63.200 0.156 0.000 1.027 22 S HN 0.752 nan 8.310 nan 0.000 0.500 23 c N 6.670 125.524 118.600 0.424 0.000 2.397 23 c HA 0.722 5.287 4.570 -0.008 0.000 0.325 23 c C -1.000 173.259 174.090 0.283 0.000 1.201 23 c CA -0.678 55.828 56.329 0.293 0.000 1.377 23 c CB 0.275 42.856 42.510 0.119 0.000 2.038 23 c HN 0.918 nan 8.230 nan 0.000 0.457 24 R N 3.686 124.300 120.500 0.189 0.000 2.562 24 R HA 0.565 4.900 4.340 -0.008 0.000 0.298 24 R C -0.267 176.112 176.300 0.132 0.000 0.961 24 R CA -0.091 56.110 56.100 0.167 0.000 0.881 24 R CB 2.092 32.455 30.300 0.105 0.000 1.159 24 R HN 0.920 nan 8.270 nan 0.000 0.450 25 S N -0.316 115.477 115.700 0.155 0.000 2.475 25 S HA 0.145 4.611 4.470 -0.008 0.000 0.298 25 S C 1.111 175.736 174.600 0.043 0.000 1.119 25 S CA -0.526 57.726 58.200 0.088 0.000 1.085 25 S CB 1.745 65.019 63.200 0.122 0.000 1.028 25 S HN 0.596 nan 8.310 nan 0.000 0.489 26 S N 2.280 117.980 115.700 -0.000 0.000 2.447 26 S HA 0.004 4.470 4.470 -0.008 0.000 0.233 26 S C 0.483 175.066 174.600 -0.027 0.000 1.006 26 S CA 0.293 58.486 58.200 -0.012 0.000 0.957 26 S CB -0.529 62.656 63.200 -0.024 0.000 0.773 26 S HN 0.845 nan 8.310 nan 0.000 0.507 27 Q N 0.268 120.037 119.800 -0.052 0.000 2.544 27 Q HA 0.563 4.898 4.340 -0.008 0.000 0.291 27 Q C -0.903 175.078 176.000 -0.031 0.000 1.068 27 Q CA -0.740 55.025 55.803 -0.064 0.000 0.785 27 Q CB 1.676 30.329 28.738 -0.141 0.000 1.481 27 Q HN 0.171 nan 8.270 nan 0.000 0.430 28 S N 0.537 116.240 115.700 0.005 0.000 2.558 28 S HA 0.102 4.568 4.470 -0.008 0.000 0.288 28 S C 0.559 175.246 174.600 0.146 0.000 1.318 28 S CA -0.142 58.112 58.200 0.091 0.000 1.056 28 S CB 0.035 63.294 63.200 0.098 0.000 0.853 28 S HN 0.553 nan 8.310 nan 0.000 0.505 29 I N 2.581 123.299 120.570 0.247 0.000 3.877 29 I HA 0.409 4.574 4.170 -0.008 0.000 0.332 29 I C -0.473 175.829 176.117 0.309 0.000 1.525 29 I CA -0.637 60.851 61.300 0.313 0.000 1.146 29 I CB 0.419 38.531 38.000 0.186 0.000 1.137 29 I HN 0.186 nan 8.210 nan 0.000 0.424 30 V N 3.271 123.346 119.914 0.269 0.000 2.446 30 V HA 0.067 4.182 4.120 -0.008 0.000 0.276 30 V C 0.756 176.970 176.094 0.200 0.000 1.030 30 V CA -0.034 62.392 62.300 0.210 0.000 1.033 30 V CB -0.240 31.674 31.823 0.152 0.000 0.993 30 V HN 0.401 nan 8.190 nan 0.000 0.477 31 H N 3.801 122.940 119.070 0.115 0.000 2.671 31 H HA 0.061 4.613 4.556 -0.008 0.000 0.372 31 H C 1.501 176.862 175.328 0.054 0.000 1.227 31 H CA 0.576 56.665 56.048 0.068 0.000 1.426 31 H CB 1.510 31.395 29.762 0.205 0.000 1.480 31 H HN 0.774 nan 8.280 nan 0.000 0.611 32 S N 2.013 117.590 115.700 -0.204 0.000 2.423 32 S HA -0.220 4.245 4.470 -0.008 0.000 0.231 32 S C 1.342 176.041 174.600 0.165 0.000 1.014 32 S CA 1.141 59.324 58.200 -0.028 0.000 0.965 32 S CB -0.263 62.855 63.200 -0.136 0.000 0.785 32 S HN 0.798 nan 8.310 nan 0.000 0.495 33 N N 1.481 120.442 118.700 0.435 0.000 2.521 33 N HA 0.220 4.956 4.740 -0.008 0.000 0.188 33 N C 1.292 176.901 175.510 0.164 0.000 1.146 33 N CA 0.913 54.117 53.050 0.258 0.000 0.893 33 N CB -0.578 38.039 38.487 0.217 0.000 0.975 33 N HN 0.628 nan 8.380 nan 0.000 0.451 34 G N -1.073 107.830 108.800 0.172 0.000 2.213 34 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.236 34 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.236 34 G C -0.246 174.682 174.900 0.047 0.000 0.991 34 G CA -0.044 45.113 45.100 0.094 0.000 0.629 34 G HN 0.479 nan 8.290 nan 0.000 0.517 35 N N 0.832 119.532 118.700 0.001 0.000 2.513 35 N HA 0.552 5.288 4.740 -0.008 0.000 0.274 35 N C -0.288 175.092 175.510 -0.217 0.000 1.189 35 N CA 0.448 53.366 53.050 -0.220 0.000 0.975 35 N CB 1.060 39.212 38.487 -0.558 0.000 1.157 35 N HN 0.113 nan 8.380 nan 0.000 0.465 36 T N 2.211 116.612 114.554 -0.255 0.000 2.821 36 T HA 0.249 4.595 4.350 -0.008 0.000 0.307 36 T C -0.527 174.053 174.700 -0.200 0.000 1.034 36 T CA -0.290 61.755 62.100 -0.092 0.000 0.953 36 T CB -0.323 68.599 68.868 0.089 0.000 0.968 36 T HN 0.231 nan 8.240 nan 0.000 0.462 37 Y N 3.627 123.937 120.300 0.017 0.000 2.632 37 Y HA 0.469 5.014 4.550 -0.007 0.000 0.336 37 Y C -0.006 175.856 175.900 -0.062 0.000 1.237 37 Y CA -0.938 57.165 58.100 0.005 0.000 1.595 37 Y CB 0.057 38.526 38.460 0.015 0.000 1.508 37 Y HN 0.409 nan 8.280 nan 0.000 0.480 38 L N 2.611 123.807 121.223 -0.045 0.000 2.376 38 L HA 0.892 5.227 4.340 -0.008 0.000 0.275 38 L C -0.651 176.154 176.870 -0.108 0.000 0.987 38 L CA -0.571 54.141 54.840 -0.214 0.000 0.828 38 L CB 1.117 42.800 42.059 -0.625 0.000 1.249 38 L HN 0.411 nan 8.230 nan 0.000 0.409 39 A N 3.733 126.517 122.820 -0.060 0.000 2.354 39 A HA 0.855 5.170 4.320 -0.008 0.000 0.321 39 A C -1.944 175.538 177.584 -0.171 0.000 1.125 39 A CA -0.508 51.502 52.037 -0.044 0.000 0.799 39 A CB 0.827 19.806 19.000 -0.034 0.000 1.293 39 A HN 0.713 nan 8.150 nan 0.000 0.452 40 W N -0.245 121.008 121.300 -0.079 0.000 2.702 40 W HA 0.651 5.306 4.660 -0.008 0.000 0.331 40 W C -1.271 175.120 176.519 -0.213 0.000 1.049 40 W CA 0.036 57.399 57.345 0.031 0.000 1.230 40 W CB 1.422 30.936 29.460 0.089 0.000 1.408 40 W HN 0.582 nan 8.180 nan 0.000 0.492 41 Y N 2.860 123.431 120.300 0.452 0.000 2.446 41 Y HA 0.582 5.128 4.550 -0.007 0.000 0.345 41 Y C -0.424 175.657 175.900 0.301 0.000 0.984 41 Y CA -1.307 56.970 58.100 0.295 0.000 1.058 41 Y CB 1.656 40.268 38.460 0.254 0.000 1.220 41 Y HN 0.164 nan 8.280 nan 0.000 0.455 42 L N 3.429 124.783 121.223 0.218 0.000 2.307 42 L HA 0.492 4.827 4.340 -0.008 0.000 0.284 42 L C -0.766 176.102 176.870 -0.003 0.000 1.023 42 L CA -0.545 54.242 54.840 -0.088 0.000 0.810 42 L CB 1.604 43.505 42.059 -0.263 0.000 1.231 42 L HN 0.728 nan 8.230 nan 0.000 0.423 43 Q N 4.721 124.511 119.800 -0.017 0.000 2.368 43 Q HA 0.381 4.716 4.340 -0.008 0.000 0.263 43 Q C -1.038 174.936 176.000 -0.044 0.000 1.009 43 Q CA -0.614 55.198 55.803 0.014 0.000 0.818 43 Q CB 0.976 29.775 28.738 0.101 0.000 1.239 43 Q HN 0.643 nan 8.270 nan 0.000 0.464 44 K N 3.760 124.133 120.400 -0.044 0.000 2.126 44 K HA 0.362 4.677 4.320 -0.008 0.000 0.257 44 K C -2.415 174.172 176.600 -0.021 0.000 1.007 44 K CA -1.833 54.429 56.287 -0.042 0.000 0.928 44 K CB 0.430 32.912 32.500 -0.030 0.000 1.013 44 K HN 0.449 nan 8.250 nan 0.000 0.473 45 P HA -0.089 nan 4.420 nan 0.000 0.261 45 P C 0.402 177.696 177.300 -0.011 0.000 1.183 45 P CA 1.015 64.109 63.100 -0.010 0.000 0.761 45 P CB 0.260 31.951 31.700 -0.015 0.000 0.785 46 G N 1.873 110.668 108.800 -0.007 0.000 2.186 46 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.266 46 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.266 46 G C 0.093 174.985 174.900 -0.013 0.000 0.982 46 G CA 0.007 45.101 45.100 -0.010 0.000 0.670 46 G HN 0.585 nan 8.290 nan 0.000 0.533 47 Q N -0.221 119.571 119.800 -0.013 0.000 2.297 47 Q HA 0.623 4.958 4.340 -0.008 0.000 0.269 47 Q C 0.072 176.060 176.000 -0.020 0.000 1.051 47 Q CA -0.572 55.222 55.803 -0.014 0.000 0.869 47 Q CB 1.575 30.307 28.738 -0.010 0.000 1.346 47 Q HN 0.241 nan 8.270 nan 0.000 0.457 48 S N 1.904 117.590 115.700 -0.023 0.000 2.593 48 S HA 0.255 4.720 4.470 -0.008 0.000 0.269 48 S C -2.223 172.363 174.600 -0.023 0.000 1.334 48 S CA -0.942 57.236 58.200 -0.037 0.000 1.015 48 S CB 0.085 63.262 63.200 -0.038 0.000 0.912 48 S HN 0.367 nan 8.310 nan 0.000 0.541 49 P HA 0.159 nan 4.420 nan 0.000 0.267 49 P C -0.724 176.627 177.300 0.085 0.000 1.200 49 P CA -0.185 62.925 63.100 0.017 0.000 0.772 49 P CB 0.236 31.890 31.700 -0.077 0.000 0.855 50 K N 1.841 122.330 120.400 0.148 0.000 2.422 50 K HA 0.545 4.860 4.320 -0.008 0.000 0.251 50 K C -1.176 175.491 176.600 0.111 0.000 0.933 50 K CA -1.208 55.153 56.287 0.123 0.000 0.798 50 K CB 1.350 33.889 32.500 0.065 0.000 1.238 50 K HN 0.162 nan 8.250 nan 0.000 0.428 51 L N 4.430 125.620 121.223 -0.055 0.000 2.360 51 L HA 0.158 4.494 4.340 -0.008 0.000 0.276 51 L C 0.079 176.839 176.870 -0.183 0.000 1.121 51 L CA 0.121 54.715 54.840 -0.411 0.000 0.845 51 L CB 0.306 41.941 42.059 -0.705 0.000 1.143 51 L HN 0.929 nan 8.230 nan 0.000 0.452 52 L N 5.171 126.296 121.223 -0.164 0.000 2.349 52 L HA 0.299 4.634 4.340 -0.008 0.000 0.200 52 L C 0.040 176.942 176.870 0.053 0.000 1.064 52 L CA 0.172 54.980 54.840 -0.053 0.000 0.821 52 L CB 0.153 42.139 42.059 -0.121 0.000 1.027 52 L HN 0.458 nan 8.230 nan 0.000 0.476 53 I N -0.605 120.003 120.570 0.065 0.000 2.686 53 I HA 0.280 4.446 4.170 -0.008 0.000 0.295 53 I C -1.224 174.971 176.117 0.129 0.000 1.114 53 I CA -0.610 60.758 61.300 0.113 0.000 1.038 53 I CB 1.986 40.116 38.000 0.217 0.000 1.238 53 I HN 0.009 nan 8.210 nan 0.000 0.420 54 Y N 1.799 122.131 120.300 0.054 0.000 2.545 54 Y HA 0.586 5.131 4.550 -0.007 0.000 0.348 54 Y C 0.241 176.165 175.900 0.040 0.000 1.002 54 Y CA -1.653 56.461 58.100 0.022 0.000 1.039 54 Y CB 1.191 39.657 38.460 0.009 0.000 1.271 54 Y HN 0.585 nan 8.280 nan 0.000 0.467 55 K N 2.278 122.758 120.400 0.134 0.000 3.278 55 K HA -0.228 4.087 4.320 -0.008 0.000 0.270 55 K C 0.140 176.718 176.600 -0.037 0.000 0.955 55 K CA 1.000 57.283 56.287 -0.006 0.000 0.723 55 K CB -1.239 31.264 32.500 0.005 0.000 1.382 55 K HN 0.878 nan 8.250 nan 0.000 0.461 56 V N -3.422 116.501 119.914 0.016 0.000 0.441 56 V HA -0.437 3.678 4.120 -0.008 0.000 0.092 56 V C 0.815 177.000 176.094 0.153 0.000 2.557 56 V CA 2.518 64.892 62.300 0.123 0.000 3.721 56 V CB -1.338 30.598 31.823 0.187 0.000 0.992 56 V HN 0.915 nan 8.190 nan 0.000 1.042 57 S N -1.437 114.275 115.700 0.021 0.000 3.067 57 S HA 0.294 4.760 4.470 -0.008 0.000 0.253 57 S C -0.198 174.332 174.600 -0.117 0.000 0.942 57 S CA -0.037 58.161 58.200 -0.003 0.000 1.197 57 S CB 0.120 63.331 63.200 0.018 0.000 1.143 57 S HN 0.648 nan 8.310 nan 0.000 0.638 58 N N 2.371 120.889 118.700 -0.303 0.000 2.437 58 N HA 0.322 5.057 4.740 -0.008 0.000 0.259 58 N C -0.752 174.502 175.510 -0.427 0.000 0.983 58 N CA -0.384 52.360 53.050 -0.509 0.000 0.937 58 N CB 1.378 39.203 38.487 -1.104 0.000 1.122 58 N HN 0.315 nan 8.380 nan 0.000 0.499 59 R N 1.232 121.652 120.500 -0.134 0.000 2.489 59 R HA 0.112 4.448 4.340 -0.008 0.000 0.287 59 R C 0.074 176.499 176.300 0.210 0.000 1.053 59 R CA -0.187 55.933 56.100 0.034 0.000 1.036 59 R CB 0.449 30.777 30.300 0.048 0.000 0.966 59 R HN 0.400 nan 8.270 nan 0.000 0.432 60 F N 1.632 121.660 119.950 0.130 0.000 2.459 60 F HA 0.006 4.528 4.527 -0.008 0.000 0.346 60 F C 0.791 176.647 175.800 0.095 0.000 1.128 60 F CA -0.026 58.087 58.000 0.189 0.000 1.268 60 F CB 1.006 40.075 39.000 0.114 0.000 1.161 60 F HN 0.381 nan 8.300 nan 0.000 0.583 61 S N 3.342 118.641 115.700 -0.669 0.000 2.626 61 S HA 0.326 4.792 4.470 -0.008 0.000 0.303 61 S C 1.041 175.434 174.600 -0.345 0.000 1.256 61 S CA 0.961 58.871 58.200 -0.484 0.000 1.069 61 S CB -0.577 62.275 63.200 -0.581 0.000 0.807 61 S HN 1.623 nan 8.310 nan 0.000 0.500 62 G N 2.925 111.637 108.800 -0.147 0.000 2.199 62 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.254 62 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.254 62 G C 0.121 175.019 174.900 -0.003 0.000 0.982 62 G CA 0.053 45.114 45.100 -0.064 0.000 0.632 62 G HN 1.019 nan 8.290 nan 0.000 0.529 63 V N 3.384 123.306 119.914 0.013 0.000 2.455 63 V HA 0.399 4.515 4.120 -0.008 0.000 0.273 63 V C -1.092 175.062 176.094 0.100 0.000 1.045 63 V CA -1.145 61.178 62.300 0.039 0.000 0.976 63 V CB 1.084 32.917 31.823 0.015 0.000 0.993 63 V HN 0.211 nan 8.190 nan 0.000 0.475 64 P HA 0.068 nan 4.420 nan 0.000 0.268 64 P C 0.385 177.815 177.300 0.216 0.000 1.208 64 P CA -0.189 63.025 63.100 0.190 0.000 0.777 64 P CB 0.483 32.317 31.700 0.224 0.000 0.875 65 D N 1.865 122.331 120.400 0.109 0.000 2.378 65 D HA -0.129 4.506 4.640 -0.008 0.000 0.227 65 D C 1.092 177.408 176.300 0.027 0.000 1.012 65 D CA 0.747 54.789 54.000 0.071 0.000 0.905 65 D CB -0.279 40.539 40.800 0.029 0.000 0.895 65 D HN 0.306 nan 8.370 nan 0.000 0.532 66 R N -0.780 119.711 120.500 -0.016 0.000 2.189 66 R HA 0.035 4.370 4.340 -0.008 0.000 0.223 66 R C 0.132 176.252 176.300 -0.300 0.000 1.092 66 R CA 0.400 56.386 56.100 -0.191 0.000 0.989 66 R CB -0.198 29.916 30.300 -0.310 0.000 0.876 66 R HN 0.168 nan 8.270 nan 0.000 0.457 67 F N 0.902 120.820 119.950 -0.053 0.000 2.411 67 F HA 0.179 4.702 4.527 -0.007 0.000 0.350 67 F C 0.514 176.260 175.800 -0.090 0.000 1.114 67 F CA -0.422 57.526 58.000 -0.086 0.000 1.135 67 F CB 1.442 40.413 39.000 -0.049 0.000 1.120 67 F HN -0.130 nan 8.300 nan 0.000 0.495 68 S N 1.383 117.102 115.700 0.033 0.000 2.546 68 S HA 0.864 5.330 4.470 -0.008 0.000 0.274 68 S C -0.616 173.943 174.600 -0.067 0.000 1.121 68 S CA -0.959 57.237 58.200 -0.005 0.000 0.887 68 S CB 1.634 64.825 63.200 -0.015 0.000 1.094 68 S HN 0.866 nan 8.310 nan 0.000 0.474 69 G N 0.763 109.551 108.800 -0.020 0.000 2.388 69 G HA2 0.666 4.621 3.960 -0.008 0.000 0.330 69 G HA3 0.666 4.621 3.960 -0.008 0.000 0.330 69 G C -0.376 174.580 174.900 0.094 0.000 1.142 69 G CA -0.472 44.653 45.100 0.042 0.000 0.908 69 G HN 1.383 nan 8.290 nan 0.000 0.473 70 S N -0.089 115.701 115.700 0.151 0.000 2.720 70 S HA 0.981 5.446 4.470 -0.008 0.000 0.287 70 S C 0.040 174.778 174.600 0.230 0.000 1.168 70 S CA -0.131 58.154 58.200 0.141 0.000 0.832 70 S CB 1.797 65.034 63.200 0.063 0.000 1.166 70 S HN 2.467 nan 8.310 nan 0.000 0.493 71 G N -0.164 108.709 108.800 0.121 0.000 2.371 71 G HA2 0.459 4.415 3.960 -0.008 0.000 0.663 71 G HA3 0.459 4.415 3.960 -0.008 0.000 0.663 71 G C -0.797 174.021 174.900 -0.136 0.000 1.311 71 G CA -0.166 44.906 45.100 -0.046 0.000 0.985 71 G HN 2.253 nan 8.290 nan 0.000 0.566 72 S N -1.532 113.854 115.700 -0.524 0.000 2.565 72 S HA 0.865 5.330 4.470 -0.008 0.000 0.274 72 S C 1.001 175.313 174.600 -0.479 0.000 1.144 72 S CA 0.686 58.694 58.200 -0.321 0.000 0.849 72 S CB 1.273 64.413 63.200 -0.100 0.000 1.103 72 S HN 3.000 nan 8.310 nan 0.000 0.455 73 G N 2.099 110.826 108.800 -0.122 0.000 3.729 73 G HA2 -0.411 3.544 3.960 -0.008 0.000 0.327 73 G HA3 -0.411 3.544 3.960 -0.008 0.000 0.327 73 G C 1.070 175.998 174.900 0.048 0.000 1.293 73 G CA 1.800 46.898 45.100 -0.003 0.000 1.011 73 G HN 2.228 nan 8.290 nan 0.000 0.673 74 T N -2.706 111.772 114.554 -0.126 0.000 2.971 74 T HA 0.413 4.759 4.350 -0.008 0.000 0.252 74 T C 0.324 174.971 174.700 -0.088 0.000 1.022 74 T CA 1.280 63.388 62.100 0.014 0.000 0.980 74 T CB 0.729 69.602 68.868 0.009 0.000 1.044 74 T HN 0.548 nan 8.240 nan 0.000 0.501 75 D N 0.497 120.619 120.400 -0.464 0.000 2.425 75 D HA 0.552 5.187 4.640 -0.008 0.000 0.240 75 D C -1.461 174.500 176.300 -0.564 0.000 1.080 75 D CA -0.814 53.007 54.000 -0.297 0.000 0.836 75 D CB 0.698 41.397 40.800 -0.169 0.000 1.125 75 D HN 0.237 nan 8.370 nan 0.000 0.525 76 F N 0.900 120.930 119.950 0.133 0.000 2.577 76 F HA 0.573 5.096 4.527 -0.007 0.000 0.318 76 F C 0.399 176.381 175.800 0.304 0.000 1.065 76 F CA -0.731 57.396 58.000 0.212 0.000 0.929 76 F CB 2.583 41.720 39.000 0.229 0.000 1.237 76 F HN -0.041 nan 8.300 nan 0.000 0.468 77 T N 2.835 117.666 114.554 0.460 0.000 2.991 77 T HA 0.433 4.779 4.350 -0.008 0.000 0.303 77 T C -1.599 173.114 174.700 0.021 0.000 1.015 77 T CA -0.445 61.798 62.100 0.239 0.000 1.007 77 T CB 1.682 70.603 68.868 0.089 0.000 1.034 77 T HN 0.435 nan 8.240 nan 0.000 0.446 78 L N 3.821 124.793 121.223 -0.418 0.000 2.264 78 L HA 0.555 4.891 4.340 -0.008 0.000 0.289 78 L C -0.436 176.179 176.870 -0.426 0.000 1.044 78 L CA -0.037 54.353 54.840 -0.748 0.000 0.807 78 L CB 0.344 41.434 42.059 -1.614 0.000 1.192 78 L HN 0.449 nan 8.230 nan 0.000 0.425 79 K N 6.663 126.893 120.400 -0.283 0.000 2.244 79 K HA 0.559 4.875 4.320 -0.008 0.000 0.260 79 K C -1.147 175.302 176.600 -0.251 0.000 0.951 79 K CA -0.530 55.624 56.287 -0.222 0.000 0.826 79 K CB 1.908 34.320 32.500 -0.146 0.000 1.108 79 K HN 0.559 nan 8.250 nan 0.000 0.433 80 I N 3.045 123.433 120.570 -0.302 0.000 2.382 80 I HA 0.198 4.363 4.170 -0.008 0.000 0.285 80 I C -0.377 175.544 176.117 -0.328 0.000 1.007 80 I CA -0.962 60.076 61.300 -0.437 0.000 1.142 80 I CB 1.267 38.955 38.000 -0.520 0.000 1.289 80 I HN 0.430 nan 8.210 nan 0.000 0.453 81 N N 5.964 124.481 118.700 -0.306 0.000 2.530 81 N HA 0.302 5.038 4.740 -0.008 0.000 0.277 81 N C -0.082 175.301 175.510 -0.212 0.000 1.168 81 N CA -0.374 52.551 53.050 -0.208 0.000 0.979 81 N CB 0.857 39.250 38.487 -0.157 0.000 1.141 81 N HN 0.418 nan 8.380 nan 0.000 0.459 82 R N -0.515 119.897 120.500 -0.147 0.000 2.939 82 R HA -0.143 4.193 4.340 -0.008 0.000 0.255 82 R C -0.639 175.575 176.300 -0.143 0.000 0.882 82 R CA 0.024 56.052 56.100 -0.120 0.000 0.658 82 R CB -1.778 28.463 30.300 -0.098 0.000 1.447 82 R HN 0.265 nan 8.270 nan 0.000 0.506 83 V N 1.949 121.781 119.914 -0.138 0.000 2.694 83 V HA -0.067 4.049 4.120 -0.008 0.000 0.306 83 V C 1.194 177.242 176.094 -0.077 0.000 1.054 83 V CA 0.913 63.139 62.300 -0.124 0.000 1.161 83 V CB 0.830 32.598 31.823 -0.092 0.000 0.916 83 V HN 0.375 nan 8.190 nan 0.000 0.490 84 E N 2.462 122.631 120.200 -0.051 0.000 2.263 84 E HA 0.570 4.916 4.350 -0.008 0.000 0.264 84 E C 0.956 177.554 176.600 -0.003 0.000 0.923 84 E CA -0.293 56.093 56.400 -0.024 0.000 0.802 84 E CB 1.907 31.603 29.700 -0.006 0.000 1.228 84 E HN 0.624 nan 8.360 nan 0.000 0.417 85 A N 1.619 124.430 122.820 -0.015 0.000 1.903 85 A HA -0.295 4.021 4.320 -0.008 0.000 0.219 85 A C 1.916 179.504 177.584 0.006 0.000 1.191 85 A CA 2.391 54.415 52.037 -0.021 0.000 0.638 85 A CB -0.698 18.280 19.000 -0.036 0.000 0.823 85 A HN 0.828 nan 8.150 nan 0.000 0.451 86 E N -0.362 119.854 120.200 0.027 0.000 2.333 86 E HA -0.216 4.129 4.350 -0.008 0.000 0.198 86 E C 0.407 177.068 176.600 0.102 0.000 1.007 86 E CA 1.194 57.624 56.400 0.051 0.000 0.845 86 E CB -0.331 29.402 29.700 0.054 0.000 0.766 86 E HN 0.542 nan 8.360 nan 0.000 0.507 87 D N 1.096 121.584 120.400 0.147 0.000 2.371 87 D HA -0.030 4.605 4.640 -0.008 0.000 0.221 87 D C 0.845 177.291 176.300 0.242 0.000 0.986 87 D CA 0.168 54.334 54.000 0.276 0.000 0.899 87 D CB -0.252 40.709 40.800 0.268 0.000 0.902 87 D HN 0.265 nan 8.370 nan 0.000 0.530 88 L N 0.383 121.677 121.223 0.119 0.000 2.483 88 L HA 0.376 4.711 4.340 -0.008 0.000 0.276 88 L C 0.701 177.578 176.870 0.011 0.000 1.213 88 L CA 0.999 55.886 54.840 0.078 0.000 0.843 88 L CB 0.450 42.521 42.059 0.021 0.000 1.107 88 L HN 0.209 nan 8.230 nan 0.000 0.487 89 G N 2.502 111.300 108.800 -0.004 0.000 2.302 89 G HA2 0.186 4.141 3.960 -0.008 0.000 0.276 89 G HA3 0.186 4.141 3.960 -0.008 0.000 0.276 89 G C -1.672 173.154 174.900 -0.123 0.000 1.316 89 G CA -0.504 44.544 45.100 -0.086 0.000 0.988 89 G HN 0.829 nan 8.290 nan 0.000 0.479 90 V N 0.927 120.733 119.914 -0.179 0.000 2.384 90 V HA 0.571 4.687 4.120 -0.008 0.000 0.287 90 V C -0.770 175.148 176.094 -0.294 0.000 1.020 90 V CA -0.682 61.503 62.300 -0.192 0.000 0.850 90 V CB 0.876 32.588 31.823 -0.184 0.000 0.987 90 V HN 0.586 nan 8.190 nan 0.000 0.436 91 Y N 4.143 124.408 120.300 -0.058 0.000 2.308 91 Y HA 0.600 5.146 4.550 -0.007 0.000 0.329 91 Y C -0.365 175.551 175.900 0.026 0.000 1.111 91 Y CA -0.265 57.906 58.100 0.119 0.000 1.179 91 Y CB 1.031 39.614 38.460 0.205 0.000 1.201 91 Y HN 0.536 nan 8.280 nan 0.000 0.483 92 Y N 1.547 122.166 120.300 0.533 0.000 2.406 92 Y HA 0.455 5.000 4.550 -0.007 0.000 0.340 92 Y C 0.068 176.218 175.900 0.417 0.000 0.975 92 Y CA -1.513 56.856 58.100 0.447 0.000 1.056 92 Y CB 1.197 39.887 38.460 0.384 0.000 1.210 92 Y HN 0.785 nan 8.280 nan 0.000 0.448 93 c N 1.127 119.853 118.600 0.209 0.000 2.403 93 c HA 0.808 5.373 4.570 -0.008 0.000 0.361 93 c C -0.546 173.593 174.090 0.081 0.000 1.274 93 c CA -1.075 55.066 56.329 -0.314 0.000 2.433 93 c CB 0.508 42.434 42.510 -0.972 0.000 2.323 93 c HN 0.842 nan 8.230 nan 0.000 0.614 94 F N 1.241 121.019 119.950 -0.286 0.000 2.651 94 F HA 0.351 4.874 4.527 -0.008 0.000 0.329 94 F C -0.769 174.853 175.800 -0.297 0.000 1.186 94 F CA -0.287 57.512 58.000 -0.335 0.000 1.046 94 F CB 1.089 39.863 39.000 -0.377 0.000 1.296 94 F HN 0.841 nan 8.300 nan 0.000 0.497 95 Q N 4.264 123.684 119.800 -0.633 0.000 2.290 95 Q HA 0.504 4.839 4.340 -0.008 0.000 0.259 95 Q C -0.288 175.386 176.000 -0.543 0.000 0.941 95 Q CA 0.007 55.553 55.803 -0.427 0.000 0.912 95 Q CB 1.716 30.248 28.738 -0.343 0.000 1.244 95 Q HN 0.992 nan 8.270 nan 0.000 0.441 96 G N 2.349 111.061 108.800 -0.146 0.000 3.441 96 G HA2 0.049 4.004 3.960 -0.008 0.000 0.263 96 G HA3 0.049 4.004 3.960 -0.008 0.000 0.263 96 G C 0.720 175.580 174.900 -0.067 0.000 1.014 96 G CA -0.001 45.048 45.100 -0.085 0.000 0.833 96 G HN 0.611 nan 8.290 nan 0.000 0.514 97 S N 0.211 115.950 115.700 0.065 0.000 2.436 97 S HA 0.098 4.564 4.470 -0.008 0.000 0.228 97 S C 0.587 175.113 174.600 -0.123 0.000 1.014 97 S CA 0.340 58.610 58.200 0.117 0.000 0.950 97 S CB -0.051 63.314 63.200 0.274 0.000 0.784 97 S HN 0.474 nan 8.310 nan 0.000 0.504 98 H N -0.313 118.745 119.070 -0.020 0.000 2.637 98 H HA 0.396 4.948 4.556 -0.008 0.000 0.363 98 H C -0.812 174.466 175.328 -0.083 0.000 1.131 98 H CA -0.640 55.380 56.048 -0.045 0.000 1.183 98 H CB 1.286 31.017 29.762 -0.052 0.000 1.637 98 H HN 0.077 nan 8.280 nan 0.000 0.531 99 L N 4.599 125.843 121.223 0.035 0.000 2.305 99 L HA 0.245 4.580 4.340 -0.008 0.000 0.281 99 L C -1.743 175.126 176.870 -0.001 0.000 1.085 99 L CA -1.723 53.112 54.840 -0.008 0.000 0.813 99 L CB 0.789 42.839 42.059 -0.015 0.000 1.157 99 L HN 0.403 nan 8.230 nan 0.000 0.436 100 P HA 0.343 nan 4.420 nan 0.000 0.290 100 P C -2.645 174.583 177.300 -0.119 0.000 1.276 100 P CA -1.697 61.369 63.100 -0.056 0.000 0.808 100 P CB 0.468 32.142 31.700 -0.043 0.000 0.966 101 P HA 0.112 nan 4.420 nan 0.000 0.270 101 P C -0.372 176.627 177.300 -0.500 0.000 1.223 101 P CA 0.319 63.164 63.100 -0.424 0.000 0.785 101 P CB 0.567 31.984 31.700 -0.471 0.000 0.923 102 T N 0.826 114.921 114.554 -0.765 0.000 2.956 102 T HA 0.534 4.880 4.350 -0.008 0.000 0.312 102 T C -1.075 173.285 174.700 -0.568 0.000 1.151 102 T CA -0.568 61.254 62.100 -0.464 0.000 1.024 102 T CB 0.182 68.916 68.868 -0.224 0.000 1.140 102 T HN 0.050 nan 8.240 nan 0.000 0.473 103 F N 2.151 122.044 119.950 -0.095 0.000 2.382 103 F HA 0.572 5.095 4.527 -0.007 0.000 0.331 103 F C 1.644 177.472 175.800 0.048 0.000 1.121 103 F CA 0.216 58.248 58.000 0.053 0.000 1.183 103 F CB 0.811 39.849 39.000 0.064 0.000 1.207 103 F HN 0.737 nan 8.300 nan 0.000 0.555 104 G N 0.507 109.485 108.800 0.297 0.000 2.653 104 G HA2 0.333 4.289 3.960 -0.008 0.000 0.265 104 G HA3 0.333 4.289 3.960 -0.008 0.000 0.265 104 G C 1.050 176.158 174.900 0.346 0.000 1.237 104 G CA -0.246 44.998 45.100 0.241 0.000 0.946 104 G HN 0.901 nan 8.290 nan 0.000 0.522 105 G N -1.475 107.470 108.800 0.242 0.000 2.484 105 G HA2 0.450 4.405 3.960 -0.008 0.000 0.218 105 G HA3 0.450 4.405 3.960 -0.008 0.000 0.218 105 G C 0.970 176.001 174.900 0.219 0.000 1.130 105 G CA 1.010 46.244 45.100 0.223 0.000 0.784 105 G HN 2.029 nan 8.290 nan 0.000 0.543 106 G N -1.975 106.882 108.800 0.096 0.000 2.784 106 G HA2 0.188 4.143 3.960 -0.008 0.000 0.686 106 G HA3 0.188 4.143 3.960 -0.008 0.000 0.686 106 G C -0.634 174.211 174.900 -0.092 0.000 1.156 106 G CA -0.373 44.533 45.100 -0.322 0.000 0.757 106 G HN 0.547 nan 8.290 nan 0.000 0.642 107 T N 2.082 116.603 114.554 -0.055 0.000 2.786 107 T HA 0.537 4.882 4.350 -0.008 0.000 0.283 107 T C 0.277 175.021 174.700 0.072 0.000 0.992 107 T CA -0.555 61.582 62.100 0.062 0.000 0.954 107 T CB 1.590 70.547 68.868 0.150 0.000 0.934 107 T HN 0.708 nan 8.240 nan 0.000 0.440 108 K N 3.739 124.177 120.400 0.062 0.000 2.248 108 K HA 0.442 4.757 4.320 -0.008 0.000 0.281 108 K C -0.759 175.919 176.600 0.130 0.000 1.054 108 K CA -0.726 55.608 56.287 0.078 0.000 0.903 108 K CB 0.547 33.083 32.500 0.059 0.000 1.077 108 K HN 0.411 nan 8.250 nan 0.000 0.474 109 L N 5.455 126.788 121.223 0.183 0.000 2.261 109 L HA 0.209 4.545 4.340 -0.008 0.000 0.289 109 L C -0.738 176.218 176.870 0.143 0.000 1.059 109 L CA 0.146 55.100 54.840 0.191 0.000 0.816 109 L CB 0.713 42.970 42.059 0.330 0.000 1.191 109 L HN 0.624 nan 8.230 nan 0.000 0.431 110 E N 6.152 126.430 120.200 0.130 0.000 2.175 110 E HA 0.353 4.698 4.350 -0.008 0.000 0.278 110 E C -0.777 175.896 176.600 0.120 0.000 0.969 110 E CA -0.616 55.872 56.400 0.147 0.000 0.796 110 E CB 2.021 31.831 29.700 0.182 0.000 1.104 110 E HN 0.510 nan 8.360 nan 0.000 0.395 111 I N 2.628 123.252 120.570 0.090 0.000 2.395 111 I HA 0.117 4.282 4.170 -0.008 0.000 0.289 111 I C 0.291 176.401 176.117 -0.012 0.000 1.023 111 I CA -0.391 60.918 61.300 0.015 0.000 1.350 111 I CB 0.656 38.625 38.000 -0.052 0.000 1.409 111 I HN 0.235 nan 8.210 nan 0.000 0.507 112 K N 7.346 127.730 120.400 -0.028 0.000 2.264 112 K HA 0.395 4.711 4.320 -0.008 0.000 0.277 112 K C -0.401 176.064 176.600 -0.224 0.000 1.067 112 K CA -0.571 55.688 56.287 -0.047 0.000 0.900 112 K CB 0.997 33.542 32.500 0.075 0.000 1.124 112 K HN 0.580 nan 8.250 nan 0.000 0.469 113 R N -0.085 120.066 120.500 -0.581 0.000 3.029 113 R HA 0.443 4.778 4.340 -0.008 0.000 0.239 113 R C -0.329 175.856 176.300 -0.193 0.000 1.351 113 R CA -0.945 54.917 56.100 -0.396 0.000 1.052 113 R CB 0.133 30.159 30.300 -0.457 0.000 1.354 113 R HN 0.372 nan 8.270 nan 0.000 0.499 114 T N -1.106 113.414 114.554 -0.057 0.000 2.860 114 T HA 0.225 4.570 4.350 -0.008 0.000 0.299 114 T C 0.645 175.463 174.700 0.197 0.000 1.045 114 T CA -0.869 61.275 62.100 0.074 0.000 1.071 114 T CB 0.834 69.732 68.868 0.050 0.000 0.985 114 T HN 0.296 nan 8.240 nan 0.000 0.537 115 V N 1.730 121.791 119.914 0.244 0.000 2.694 115 V HA 0.420 4.535 4.120 -0.008 0.000 0.306 115 V C 0.724 176.971 176.094 0.255 0.000 1.054 115 V CA 0.300 62.781 62.300 0.303 0.000 1.161 115 V CB -0.254 31.692 31.823 0.205 0.000 0.916 115 V HN 1.264 nan 8.190 nan 0.000 0.490 116 A N 4.453 127.463 122.820 0.316 0.000 2.427 116 A HA 0.847 5.162 4.320 -0.008 0.000 0.298 116 A C -0.174 177.527 177.584 0.195 0.000 1.036 116 A CA -0.167 52.002 52.037 0.220 0.000 0.701 116 A CB 1.480 20.596 19.000 0.194 0.000 1.250 116 A HN 1.322 nan 8.150 nan 0.000 0.412 117 A N 3.527 126.413 122.820 0.110 0.000 2.322 117 A HA 0.805 5.120 4.320 -0.008 0.000 0.269 117 A C -2.392 175.175 177.584 -0.028 0.000 1.094 117 A CA -1.516 50.518 52.037 -0.006 0.000 0.807 117 A CB -0.145 18.875 19.000 0.035 0.000 1.047 117 A HN 0.593 nan 8.150 nan 0.000 0.487 118 P HA 0.198 nan 4.420 nan 0.000 0.275 118 P C -0.619 176.677 177.300 -0.007 0.000 1.227 118 P CA -0.140 62.962 63.100 0.003 0.000 0.781 118 P CB 0.899 32.490 31.700 -0.182 0.000 0.906 119 S N 1.237 116.975 115.700 0.063 0.000 2.499 119 S HA 0.292 4.757 4.470 -0.008 0.000 0.275 119 S C 0.358 174.916 174.600 -0.070 0.000 1.257 119 S CA -0.649 57.530 58.200 -0.035 0.000 1.050 119 S CB 0.322 63.569 63.200 0.079 0.000 0.937 119 S HN 0.226 nan 8.310 nan 0.000 0.490 120 V N 4.230 123.971 119.914 -0.289 0.000 2.472 120 V HA 0.589 4.704 4.120 -0.008 0.000 0.290 120 V C -0.710 175.095 176.094 -0.482 0.000 1.037 120 V CA -0.506 61.663 62.300 -0.217 0.000 0.908 120 V CB 0.577 32.292 31.823 -0.181 0.000 0.985 120 V HN 0.781 nan 8.190 nan 0.000 0.454 121 F N 3.965 123.888 119.950 -0.045 0.000 2.588 121 F HA 0.665 5.187 4.527 -0.007 0.000 0.310 121 F C -0.293 175.403 175.800 -0.173 0.000 1.082 121 F CA -0.586 57.321 58.000 -0.155 0.000 0.929 121 F CB 1.986 40.865 39.000 -0.201 0.000 1.254 121 F HN 0.303 nan 8.300 nan 0.000 0.455 122 I N 2.476 122.985 120.570 -0.101 0.000 2.509 122 I HA 0.588 4.753 4.170 -0.008 0.000 0.293 122 I C -1.707 174.252 176.117 -0.263 0.000 1.020 122 I CA -0.627 60.682 61.300 0.015 0.000 1.088 122 I CB 1.344 39.472 38.000 0.213 0.000 1.267 122 I HN 0.451 nan 8.210 nan 0.000 0.430 123 F N 7.368 127.404 119.950 0.144 0.000 2.493 123 F HA 0.560 5.083 4.527 -0.006 0.000 0.329 123 F C -2.211 173.501 175.800 -0.147 0.000 1.126 123 F CA -2.238 55.745 58.000 -0.029 0.000 0.937 123 F CB 1.197 40.194 39.000 -0.005 0.000 1.146 123 F HN 0.258 nan 8.300 nan 0.000 0.442 124 P HA 0.180 nan 4.420 nan 0.000 0.272 124 P C -2.580 174.618 177.300 -0.170 0.000 1.240 124 P CA -1.306 61.508 63.100 -0.476 0.000 0.791 124 P CB -0.189 31.055 31.700 -0.760 0.000 0.978 125 P HA 0.028 nan 4.420 nan 0.000 0.268 125 P C 0.051 177.265 177.300 -0.143 0.000 1.205 125 P CA 0.103 63.071 63.100 -0.220 0.000 0.771 125 P CB 0.016 31.466 31.700 -0.416 0.000 0.858 126 S N 1.359 116.994 115.700 -0.108 0.000 2.584 126 S HA 0.041 4.507 4.470 -0.008 0.000 0.270 126 S C 0.828 175.390 174.600 -0.063 0.000 1.346 126 S CA -0.207 57.950 58.200 -0.072 0.000 1.018 126 S CB 0.360 63.521 63.200 -0.065 0.000 0.899 126 S HN 0.347 nan 8.310 nan 0.000 0.542 127 D N 1.441 121.820 120.400 -0.034 0.000 2.117 127 D HA -0.102 4.533 4.640 -0.008 0.000 0.197 127 D C 1.853 178.138 176.300 -0.024 0.000 0.987 127 D CA 1.648 55.637 54.000 -0.018 0.000 0.829 127 D CB -0.418 40.381 40.800 -0.002 0.000 0.961 127 D HN 0.818 nan 8.370 nan 0.000 0.460 128 E N 0.557 120.739 120.200 -0.029 0.000 2.097 128 E HA -0.248 4.098 4.350 -0.008 0.000 0.196 128 E C 2.097 178.674 176.600 -0.038 0.000 1.000 128 E CA 1.006 57.388 56.400 -0.029 0.000 0.804 128 E CB -0.086 29.595 29.700 -0.032 0.000 0.740 128 E HN 0.344 nan 8.360 nan 0.000 0.454 129 Q N 0.563 120.331 119.800 -0.054 0.000 2.083 129 Q HA -0.131 4.204 4.340 -0.008 0.000 0.198 129 Q C 2.335 178.296 176.000 -0.065 0.000 0.969 129 Q CA 0.726 56.489 55.803 -0.066 0.000 0.838 129 Q CB 0.019 28.702 28.738 -0.092 0.000 0.900 129 Q HN 0.288 nan 8.270 nan 0.000 0.436 130 L N 0.786 121.967 121.223 -0.070 0.000 2.013 130 L HA -0.238 4.098 4.340 -0.008 0.000 0.212 130 L C 1.977 178.835 176.870 -0.019 0.000 1.073 130 L CA 1.497 56.306 54.840 -0.052 0.000 0.753 130 L CB -0.261 41.782 42.059 -0.026 0.000 0.890 130 L HN 0.137 nan 8.230 nan 0.000 0.432 131 K N -0.516 119.876 120.400 -0.014 0.000 2.643 131 K HA -0.058 4.257 4.320 -0.008 0.000 0.193 131 K C 1.644 178.238 176.600 -0.010 0.000 1.027 131 K CA 0.905 57.189 56.287 -0.005 0.000 1.033 131 K CB -0.066 32.432 32.500 -0.004 0.000 0.827 131 K HN 0.394 nan 8.250 nan 0.000 0.500 132 S N -1.884 113.805 115.700 -0.018 0.000 2.520 132 S HA 0.194 4.659 4.470 -0.008 0.000 0.219 132 S C 1.315 175.905 174.600 -0.016 0.000 1.028 132 S CA 0.308 58.496 58.200 -0.019 0.000 0.921 132 S CB 0.852 64.036 63.200 -0.026 0.000 0.844 132 S HN 0.339 nan 8.310 nan 0.000 0.495 133 G N 0.076 108.867 108.800 -0.016 0.000 2.211 133 G HA2 -0.112 3.843 3.960 -0.008 0.000 0.201 133 G HA3 -0.112 3.843 3.960 -0.008 0.000 0.201 133 G C 0.072 174.961 174.900 -0.018 0.000 0.997 133 G CA 0.030 45.126 45.100 -0.008 0.000 0.652 133 G HN 0.662 nan 8.290 nan 0.000 0.500 134 T N 0.483 115.011 114.554 -0.042 0.000 2.887 134 T HA 0.751 5.096 4.350 -0.008 0.000 0.288 134 T C -0.251 174.375 174.700 -0.123 0.000 1.021 134 T CA 0.383 62.444 62.100 -0.064 0.000 1.000 134 T CB 1.981 70.814 68.868 -0.059 0.000 1.034 134 T HN 1.396 nan 8.240 nan 0.000 0.467 135 A N 2.000 124.719 122.820 -0.169 0.000 2.360 135 A HA 0.657 4.972 4.320 -0.008 0.000 0.309 135 A C 0.021 177.435 177.584 -0.284 0.000 1.311 135 A CA -0.613 51.225 52.037 -0.331 0.000 0.805 135 A CB 0.573 19.226 19.000 -0.579 0.000 1.144 135 A HN 0.631 nan 8.150 nan 0.000 0.486 136 S N 1.335 116.893 115.700 -0.237 0.000 2.452 136 S HA 0.456 4.921 4.470 -0.008 0.000 0.284 136 S C 0.024 174.509 174.600 -0.192 0.000 1.171 136 S CA -0.327 57.759 58.200 -0.190 0.000 1.064 136 S CB 0.750 63.876 63.200 -0.124 0.000 0.967 136 S HN 0.570 nan 8.310 nan 0.000 0.484 137 V N 4.798 124.585 119.914 -0.211 0.000 2.370 137 V HA 0.470 4.586 4.120 -0.008 0.000 0.283 137 V C -0.113 176.010 176.094 0.049 0.000 1.023 137 V CA -0.732 61.507 62.300 -0.103 0.000 0.857 137 V CB 1.363 33.060 31.823 -0.209 0.000 0.985 137 V HN 0.585 nan 8.190 nan 0.000 0.443 138 V N 3.874 123.979 119.914 0.318 0.000 2.513 138 V HA 0.448 4.564 4.120 -0.008 0.000 0.299 138 V C -0.115 176.390 176.094 0.684 0.000 1.035 138 V CA -0.447 62.125 62.300 0.453 0.000 0.889 138 V CB 1.812 33.793 31.823 0.262 0.000 0.988 138 V HN 1.034 nan 8.190 nan 0.000 0.440 139 c N 6.653 125.635 118.600 0.637 0.000 2.379 139 c HA 0.846 5.411 4.570 -0.008 0.000 0.323 139 c C -0.646 173.628 174.090 0.307 0.000 1.262 139 c CA -0.575 55.966 56.329 0.353 0.000 1.581 139 c CB 0.617 43.092 42.510 -0.057 0.000 2.221 139 c HN 0.869 nan 8.230 nan 0.000 0.497 140 L N 6.309 127.722 121.223 0.317 0.000 2.362 140 L HA 0.813 5.149 4.340 -0.008 0.000 0.275 140 L C -1.497 175.547 176.870 0.290 0.000 0.998 140 L CA -0.201 54.838 54.840 0.331 0.000 0.820 140 L CB 1.540 43.862 42.059 0.439 0.000 1.270 140 L HN 0.586 nan 8.230 nan 0.000 0.415 141 L N 4.984 126.370 121.223 0.270 0.000 2.316 141 L HA 0.550 4.886 4.340 -0.008 0.000 0.280 141 L C -0.486 176.638 176.870 0.422 0.000 1.006 141 L CA -0.100 54.901 54.840 0.269 0.000 0.836 141 L CB 1.175 43.323 42.059 0.149 0.000 1.221 141 L HN 0.607 nan 8.230 nan 0.000 0.418 142 N N 3.168 122.095 118.700 0.379 0.000 2.400 142 N HA 0.369 5.105 4.740 -0.008 0.000 0.288 142 N C -0.740 174.932 175.510 0.269 0.000 1.024 142 N CA -0.312 52.923 53.050 0.308 0.000 0.894 142 N CB 0.939 39.611 38.487 0.308 0.000 1.173 142 N HN 0.400 nan 8.380 nan 0.000 0.487 143 N N 1.864 120.643 118.700 0.132 0.000 2.614 143 N HA -0.230 4.505 4.740 -0.008 0.000 0.276 143 N C -1.178 174.411 175.510 0.131 0.000 1.119 143 N CA 0.909 53.991 53.050 0.053 0.000 0.742 143 N CB -1.358 37.170 38.487 0.069 0.000 0.900 143 N HN 0.455 nan 8.380 nan 0.000 0.549 144 F N -0.956 119.042 119.950 0.080 0.000 2.618 144 F HA 0.846 5.369 4.527 -0.008 0.000 0.332 144 F C -0.485 175.472 175.800 0.260 0.000 1.061 144 F CA -1.389 56.631 58.000 0.032 0.000 0.974 144 F CB 1.363 40.201 39.000 -0.271 0.000 1.310 144 F HN 0.073 nan 8.300 nan 0.000 0.491 145 Y N 1.897 122.438 120.300 0.402 0.000 2.436 145 Y HA 0.472 5.017 4.550 -0.008 0.000 0.327 145 Y C -2.955 173.235 175.900 0.482 0.000 1.138 145 Y CA -2.146 56.205 58.100 0.418 0.000 1.042 145 Y CB 2.324 40.930 38.460 0.244 0.000 1.302 145 Y HN 0.522 nan 8.280 nan 0.000 0.439 146 P HA 0.204 nan 4.420 nan 0.000 0.286 146 P C 0.018 177.244 177.300 -0.124 0.000 1.293 146 P CA -0.074 62.498 63.100 -0.880 0.000 0.770 146 P CB 1.231 32.574 31.700 -0.595 0.000 1.206 147 R N -0.390 119.903 120.500 -0.346 0.000 2.148 147 R HA -0.034 4.302 4.340 -0.008 0.000 0.223 147 R C 1.003 177.310 176.300 0.012 0.000 1.088 147 R CA 0.582 56.474 56.100 -0.348 0.000 0.985 147 R CB -0.118 29.637 30.300 -0.907 0.000 0.880 147 R HN 0.509 nan 8.270 nan 0.000 0.451 148 E N 0.623 120.782 120.200 -0.069 0.000 2.406 148 E HA 0.154 4.500 4.350 -0.008 0.000 0.258 148 E C -1.511 175.066 176.600 -0.038 0.000 1.043 148 E CA -0.063 56.298 56.400 -0.065 0.000 0.929 148 E CB 0.779 30.410 29.700 -0.115 0.000 0.969 148 E HN 0.358 nan 8.360 nan 0.000 0.462 149 A N 4.958 127.760 122.820 -0.030 0.000 2.515 149 A HA 0.425 4.740 4.320 -0.008 0.000 0.298 149 A C -1.171 176.366 177.584 -0.079 0.000 1.059 149 A CA -0.815 51.174 52.037 -0.080 0.000 0.698 149 A CB 1.613 20.457 19.000 -0.260 0.000 1.289 149 A HN 0.556 nan 8.150 nan 0.000 0.404 150 K N 1.950 122.294 120.400 -0.093 0.000 2.339 150 K HA 0.607 4.922 4.320 -0.008 0.000 0.264 150 K C -1.591 174.950 176.600 -0.098 0.000 0.986 150 K CA -0.321 55.920 56.287 -0.076 0.000 0.866 150 K CB 1.236 33.694 32.500 -0.069 0.000 1.103 150 K HN 0.453 nan 8.250 nan 0.000 0.441 151 V N 5.151 125.013 119.914 -0.088 0.000 2.384 151 V HA 0.294 4.410 4.120 -0.008 0.000 0.287 151 V C -0.598 175.419 176.094 -0.127 0.000 1.020 151 V CA -0.741 61.473 62.300 -0.143 0.000 0.850 151 V CB 1.452 33.191 31.823 -0.139 0.000 0.987 151 V HN 0.777 nan 8.190 nan 0.000 0.436 152 Q N 3.438 123.132 119.800 -0.177 0.000 2.340 152 Q HA 0.453 4.788 4.340 -0.008 0.000 0.268 152 Q C -1.539 174.360 176.000 -0.169 0.000 1.031 152 Q CA -0.543 55.203 55.803 -0.096 0.000 0.804 152 Q CB 2.683 31.393 28.738 -0.046 0.000 1.286 152 Q HN 0.702 nan 8.270 nan 0.000 0.448 153 W N 2.073 123.385 121.300 0.021 0.000 2.376 153 W HA 0.400 5.055 4.660 -0.008 0.000 0.322 153 W C 0.007 176.523 176.519 -0.004 0.000 1.160 153 W CA -0.362 57.001 57.345 0.030 0.000 1.218 153 W CB 1.174 30.668 29.460 0.057 0.000 1.205 153 W HN 0.253 nan 8.180 nan 0.000 0.559 154 K N 2.141 122.674 120.400 0.222 0.000 2.427 154 K HA 0.625 4.940 4.320 -0.008 0.000 0.252 154 K C -1.499 175.103 176.600 0.003 0.000 0.931 154 K CA -1.087 55.245 56.287 0.075 0.000 0.793 154 K CB 2.523 35.030 32.500 0.012 0.000 1.211 154 K HN 0.124 nan 8.250 nan 0.000 0.426 155 V N 2.744 122.590 119.914 -0.114 0.000 2.376 155 V HA 0.134 4.249 4.120 -0.008 0.000 0.287 155 V C -0.566 175.360 176.094 -0.279 0.000 1.015 155 V CA -0.724 61.378 62.300 -0.331 0.000 0.834 155 V CB 1.123 32.664 31.823 -0.471 0.000 1.001 155 V HN 0.865 nan 8.190 nan 0.000 0.428 156 D N 4.147 124.388 120.400 -0.265 0.000 2.689 156 D HA -0.190 4.445 4.640 -0.008 0.000 0.237 156 D C 0.712 176.957 176.300 -0.091 0.000 1.148 156 D CA 1.095 55.010 54.000 -0.142 0.000 0.656 156 D CB -0.996 39.768 40.800 -0.060 0.000 1.050 156 D HN 0.862 nan 8.370 nan 0.000 0.426 157 N N -2.417 116.229 118.700 -0.090 0.000 2.741 157 N HA -0.222 4.513 4.740 -0.008 0.000 0.250 157 N C -0.315 175.168 175.510 -0.046 0.000 1.115 157 N CA 1.302 54.318 53.050 -0.057 0.000 0.724 157 N CB -1.023 37.438 38.487 -0.044 0.000 1.090 157 N HN 0.624 nan 8.380 nan 0.000 0.558 158 A N 0.205 122.990 122.820 -0.059 0.000 2.256 158 A HA 0.588 4.903 4.320 -0.008 0.000 0.317 158 A C 0.040 177.608 177.584 -0.027 0.000 1.318 158 A CA -0.593 51.418 52.037 -0.044 0.000 0.894 158 A CB 0.595 19.559 19.000 -0.060 0.000 1.165 158 A HN 0.249 nan 8.150 nan 0.000 0.525 159 L N 2.813 124.033 121.223 -0.005 0.000 2.534 159 L HA 0.141 4.476 4.340 -0.008 0.000 0.271 159 L C 0.196 177.086 176.870 0.033 0.000 1.178 159 L CA 0.757 55.609 54.840 0.021 0.000 0.907 159 L CB 0.057 42.124 42.059 0.015 0.000 1.164 159 L HN 0.670 nan 8.230 nan 0.000 0.482 160 Q N 3.323 123.167 119.800 0.074 0.000 2.260 160 Q HA 0.591 4.927 4.340 -0.008 0.000 0.238 160 Q C -0.311 175.737 176.000 0.081 0.000 0.948 160 Q CA -0.170 55.677 55.803 0.074 0.000 0.895 160 Q CB 1.592 30.400 28.738 0.116 0.000 1.218 160 Q HN 0.789 nan 8.270 nan 0.000 0.470 161 S N -2.147 113.586 115.700 0.055 0.000 2.535 161 S HA 0.557 5.022 4.470 -0.008 0.000 0.272 161 S C 0.313 174.936 174.600 0.038 0.000 1.149 161 S CA -0.004 58.228 58.200 0.054 0.000 0.888 161 S CB 1.457 64.681 63.200 0.040 0.000 1.110 161 S HN 0.986 nan 8.310 nan 0.000 0.463 162 G N 2.486 111.311 108.800 0.042 0.000 2.166 162 G HA2 -0.292 3.664 3.960 -0.008 0.000 0.260 162 G HA3 -0.292 3.664 3.960 -0.008 0.000 0.260 162 G C 0.082 174.992 174.900 0.017 0.000 0.986 162 G CA 0.621 45.739 45.100 0.029 0.000 0.683 162 G HN 1.700 nan 8.290 nan 0.000 0.527 163 N N -0.502 118.204 118.700 0.010 0.000 2.433 163 N HA 0.423 5.159 4.740 -0.008 0.000 0.270 163 N C -0.024 175.453 175.510 -0.055 0.000 1.354 163 N CA 0.451 53.488 53.050 -0.022 0.000 0.889 163 N CB 0.254 38.722 38.487 -0.032 0.000 1.285 163 N HN 1.002 nan 8.380 nan 0.000 0.503 164 S N -1.236 114.459 115.700 -0.009 0.000 2.565 164 S HA 0.591 5.056 4.470 -0.008 0.000 0.269 164 S C -1.428 173.212 174.600 0.067 0.000 1.153 164 S CA -0.806 57.396 58.200 0.004 0.000 0.835 164 S CB 2.243 65.474 63.200 0.053 0.000 1.122 164 S HN 0.127 nan 8.310 nan 0.000 0.462 165 Q N 0.312 120.165 119.800 0.088 0.000 2.359 165 Q HA 0.483 4.818 4.340 -0.008 0.000 0.274 165 Q C -1.392 174.683 176.000 0.125 0.000 1.074 165 Q CA -0.638 55.219 55.803 0.090 0.000 0.810 165 Q CB 2.777 31.548 28.738 0.055 0.000 1.342 165 Q HN 0.741 nan 8.270 nan 0.000 0.427 166 E N 0.680 120.949 120.200 0.114 0.000 2.214 166 E HA 0.548 4.893 4.350 -0.008 0.000 0.274 166 E C -1.065 175.595 176.600 0.100 0.000 0.977 166 E CA -0.502 55.972 56.400 0.123 0.000 0.827 166 E CB 2.120 31.888 29.700 0.115 0.000 1.130 166 E HN 0.227 nan 8.360 nan 0.000 0.394 167 S N 1.300 117.065 115.700 0.109 0.000 2.557 167 S HA 0.440 4.906 4.470 -0.008 0.000 0.291 167 S C -1.107 173.562 174.600 0.115 0.000 1.116 167 S CA -0.648 57.609 58.200 0.095 0.000 0.992 167 S CB 1.138 64.386 63.200 0.079 0.000 1.028 167 S HN 0.253 nan 8.310 nan 0.000 0.484 168 V N 3.933 123.912 119.914 0.109 0.000 2.555 168 V HA 0.539 4.655 4.120 -0.008 0.000 0.302 168 V C 0.783 176.949 176.094 0.120 0.000 1.038 168 V CA -0.922 61.457 62.300 0.132 0.000 0.887 168 V CB 1.590 33.490 31.823 0.128 0.000 0.991 168 V HN 0.989 nan 8.190 nan 0.000 0.434 169 T N 1.258 115.881 114.554 0.116 0.000 2.748 169 T HA 0.288 4.633 4.350 -0.008 0.000 0.304 169 T C 0.138 174.911 174.700 0.122 0.000 1.041 169 T CA -0.566 61.583 62.100 0.082 0.000 1.033 169 T CB 0.675 69.562 68.868 0.031 0.000 0.995 169 T HN 0.669 nan 8.240 nan 0.000 0.536 170 E N 0.544 120.782 120.200 0.064 0.000 2.392 170 E HA 0.051 4.396 4.350 -0.008 0.000 0.256 170 E C 0.261 176.811 176.600 -0.084 0.000 1.145 170 E CA -0.317 56.114 56.400 0.052 0.000 0.929 170 E CB 0.535 30.247 29.700 0.019 0.000 0.998 170 E HN 0.668 nan 8.360 nan 0.000 0.442 171 Q N 1.385 121.066 119.800 -0.198 0.000 2.395 171 Q HA -0.070 4.265 4.340 -0.008 0.000 0.271 171 Q C -0.319 175.501 176.000 -0.299 0.000 1.026 171 Q CA 0.103 55.571 55.803 -0.559 0.000 0.900 171 Q CB 0.661 29.100 28.738 -0.497 0.000 1.266 171 Q HN 0.383 nan 8.270 nan 0.000 0.430 172 D N 1.693 121.906 120.400 -0.312 0.000 2.308 172 D HA 0.033 4.668 4.640 -0.008 0.000 0.251 172 D C -0.108 176.117 176.300 -0.125 0.000 1.127 172 D CA 0.024 53.920 54.000 -0.172 0.000 0.876 172 D CB 1.355 42.066 40.800 -0.150 0.000 1.176 172 D HN 0.577 nan 8.370 nan 0.000 0.446 173 S N 2.857 118.509 115.700 -0.079 0.000 2.453 173 S HA -0.057 4.408 4.470 -0.008 0.000 0.231 173 S C 1.581 176.156 174.600 -0.041 0.000 1.005 173 S CA 0.699 58.870 58.200 -0.049 0.000 0.949 173 S CB 0.290 63.474 63.200 -0.028 0.000 0.774 173 S HN 0.502 nan 8.310 nan 0.000 0.510 174 K N 0.256 120.629 120.400 -0.045 0.000 2.242 174 K HA 0.128 4.443 4.320 -0.008 0.000 0.200 174 K C 0.482 177.054 176.600 -0.047 0.000 1.050 174 K CA 0.759 57.025 56.287 -0.036 0.000 0.981 174 K CB 0.191 32.675 32.500 -0.026 0.000 0.795 174 K HN 0.125 nan 8.250 nan 0.000 0.477 175 D N -0.241 120.121 120.400 -0.064 0.000 2.500 175 D HA 0.095 4.730 4.640 -0.008 0.000 0.217 175 D C -0.476 175.759 176.300 -0.108 0.000 1.159 175 D CA 0.189 54.148 54.000 -0.069 0.000 0.828 175 D CB 1.004 41.775 40.800 -0.048 0.000 1.039 175 D HN -0.150 nan 8.370 nan 0.000 0.512 176 S N 0.327 115.942 115.700 -0.141 0.000 3.587 176 S HA -0.166 4.299 4.470 -0.008 0.000 0.337 176 S C 0.650 175.119 174.600 -0.219 0.000 1.119 176 S CA 1.123 59.203 58.200 -0.200 0.000 0.976 176 S CB -2.192 60.880 63.200 -0.214 0.000 0.922 176 S HN 0.533 nan 8.310 nan 0.000 0.503 177 T N -1.659 112.767 114.554 -0.214 0.000 2.948 177 T HA 0.778 5.123 4.350 -0.008 0.000 0.285 177 T C -0.385 174.037 174.700 -0.465 0.000 1.019 177 T CA -0.762 61.235 62.100 -0.171 0.000 1.013 177 T CB 1.149 69.969 68.868 -0.079 0.000 1.117 177 T HN 0.164 nan 8.240 nan 0.000 0.533 178 Y N -0.529 119.567 120.300 -0.339 0.000 2.549 178 Y HA 0.668 5.213 4.550 -0.008 0.000 0.339 178 Y C 0.572 176.060 175.900 -0.686 0.000 1.053 178 Y CA -0.803 56.994 58.100 -0.505 0.000 1.105 178 Y CB 2.489 40.558 38.460 -0.652 0.000 1.258 178 Y HN 0.754 nan 8.280 nan 0.000 0.478 179 S N 1.962 117.541 115.700 -0.202 0.000 2.599 179 S HA 0.752 5.217 4.470 -0.008 0.000 0.294 179 S C -1.673 173.015 174.600 0.147 0.000 1.094 179 S CA -0.844 57.339 58.200 -0.029 0.000 0.931 179 S CB 1.950 65.180 63.200 0.050 0.000 1.093 179 S HN 0.588 nan 8.310 nan 0.000 0.488 180 L N 1.876 123.295 121.223 0.328 0.000 2.472 180 L HA 0.771 5.106 4.340 -0.008 0.000 0.260 180 L C -1.028 175.988 176.870 0.242 0.000 0.963 180 L CA -0.310 54.713 54.840 0.305 0.000 0.829 180 L CB 2.004 44.328 42.059 0.443 0.000 1.348 180 L HN 0.809 nan 8.230 nan 0.000 0.408 181 S N 2.116 117.930 115.700 0.191 0.000 2.503 181 S HA 0.728 5.194 4.470 -0.008 0.000 0.301 181 S C -0.793 173.928 174.600 0.203 0.000 1.087 181 S CA -0.588 57.728 58.200 0.192 0.000 1.042 181 S CB 1.882 65.174 63.200 0.153 0.000 1.043 181 S HN 0.648 nan 8.310 nan 0.000 0.489 182 S N 1.608 117.468 115.700 0.266 0.000 2.561 182 S HA 0.667 5.133 4.470 -0.008 0.000 0.303 182 S C -0.912 173.978 174.600 0.484 0.000 1.110 182 S CA -0.473 57.939 58.200 0.353 0.000 1.034 182 S CB 1.027 64.449 63.200 0.370 0.000 1.010 182 S HN 0.835 nan 8.310 nan 0.000 0.482 183 T N 4.892 119.624 114.554 0.296 0.000 2.797 183 T HA 0.492 4.837 4.350 -0.008 0.000 0.279 183 T C -0.887 173.778 174.700 -0.058 0.000 0.991 183 T CA -0.437 61.745 62.100 0.136 0.000 0.979 183 T CB 1.137 70.041 68.868 0.061 0.000 0.943 183 T HN 0.486 nan 8.240 nan 0.000 0.444 184 L N 3.980 124.970 121.223 -0.387 0.000 2.295 184 L HA 0.487 4.822 4.340 -0.008 0.000 0.281 184 L C -0.227 176.425 176.870 -0.363 0.000 1.018 184 L CA 0.001 54.465 54.840 -0.627 0.000 0.841 184 L CB 0.774 41.941 42.059 -1.488 0.000 1.218 184 L HN 0.608 nan 8.230 nan 0.000 0.424 185 T N 6.139 120.566 114.554 -0.211 0.000 2.799 185 T HA 0.669 5.015 4.350 -0.008 0.000 0.286 185 T C -0.405 174.231 174.700 -0.107 0.000 0.973 185 T CA -0.292 61.722 62.100 -0.144 0.000 1.035 185 T CB 0.894 69.707 68.868 -0.091 0.000 0.932 185 T HN 0.443 nan 8.240 nan 0.000 0.469 186 L N 2.330 123.499 121.223 -0.089 0.000 2.482 186 L HA 0.415 4.750 4.340 -0.008 0.000 0.263 186 L C 0.383 177.251 176.870 -0.004 0.000 0.957 186 L CA -1.091 53.738 54.840 -0.019 0.000 0.836 186 L CB 2.453 44.538 42.059 0.044 0.000 1.324 186 L HN 0.769 nan 8.230 nan 0.000 0.406 187 S N 1.029 116.747 115.700 0.030 0.000 2.563 187 S HA 0.032 4.497 4.470 -0.008 0.000 0.284 187 S C 0.947 175.592 174.600 0.075 0.000 1.331 187 S CA -0.329 57.893 58.200 0.036 0.000 1.047 187 S CB 1.272 64.498 63.200 0.043 0.000 0.859 187 S HN 0.794 nan 8.310 nan 0.000 0.514 188 K N 1.690 122.124 120.400 0.057 0.000 2.089 188 K HA -0.233 4.082 4.320 -0.008 0.000 0.210 188 K C 2.226 178.920 176.600 0.156 0.000 1.048 188 K CA 1.608 57.956 56.287 0.103 0.000 0.926 188 K CB -0.840 31.697 32.500 0.062 0.000 0.714 188 K HN 0.830 nan 8.250 nan 0.000 0.448 189 A N 1.125 124.008 122.820 0.106 0.000 1.902 189 A HA -0.183 4.132 4.320 -0.008 0.000 0.217 189 A C 1.572 179.226 177.584 0.117 0.000 1.181 189 A CA 2.096 54.188 52.037 0.092 0.000 0.623 189 A CB -0.501 18.535 19.000 0.059 0.000 0.818 189 A HN 0.426 nan 8.150 nan 0.000 0.443 190 D N -2.253 118.237 120.400 0.150 0.000 2.183 190 D HA -0.091 4.545 4.640 -0.008 0.000 0.203 190 D C 1.616 178.123 176.300 0.346 0.000 0.969 190 D CA 1.150 55.276 54.000 0.211 0.000 0.842 190 D CB -0.215 40.694 40.800 0.182 0.000 0.957 190 D HN 0.579 nan 8.370 nan 0.000 0.484 191 Y N 1.670 122.079 120.300 0.181 0.000 2.163 191 Y HA -0.118 4.429 4.550 -0.006 0.000 0.288 191 Y C 1.750 177.808 175.900 0.264 0.000 1.136 191 Y CA 1.480 59.714 58.100 0.224 0.000 1.147 191 Y CB -0.082 38.408 38.460 0.050 0.000 0.987 191 Y HN -0.065 nan 8.280 nan 0.000 0.509 192 E N -0.198 120.074 120.200 0.121 0.000 2.338 192 E HA -0.152 4.193 4.350 -0.008 0.000 0.197 192 E C 1.864 178.431 176.600 -0.055 0.000 1.007 192 E CA 0.673 57.068 56.400 -0.008 0.000 0.849 192 E CB -0.018 29.720 29.700 0.063 0.000 0.774 192 E HN 0.486 nan 8.360 nan 0.000 0.506 193 K N -0.243 120.117 120.400 -0.068 0.000 2.283 193 K HA -0.046 4.270 4.320 -0.008 0.000 0.202 193 K C 0.307 176.629 176.600 -0.464 0.000 1.048 193 K CA 0.765 56.892 56.287 -0.268 0.000 0.948 193 K CB 0.051 32.336 32.500 -0.358 0.000 0.742 193 K HN 0.193 nan 8.250 nan 0.000 0.458 194 H N -1.389 117.635 119.070 -0.077 0.000 2.676 194 H HA 0.260 4.811 4.556 -0.008 0.000 0.352 194 H C 0.638 175.847 175.328 -0.199 0.000 1.193 194 H CA -0.647 55.297 56.048 -0.174 0.000 1.243 194 H CB 1.970 31.559 29.762 -0.287 0.000 1.751 194 H HN -0.231 nan 8.280 nan 0.000 0.567 195 K N 0.090 120.402 120.400 -0.147 0.000 2.353 195 K HA 0.274 4.590 4.320 -0.008 0.000 0.206 195 K C -0.576 175.906 176.600 -0.196 0.000 1.191 195 K CA 0.249 56.465 56.287 -0.118 0.000 0.897 195 K CB 0.982 33.432 32.500 -0.083 0.000 1.283 195 K HN 0.255 nan 8.250 nan 0.000 0.477 196 V N 2.668 122.384 119.914 -0.329 0.000 2.370 196 V HA 0.286 4.402 4.120 -0.008 0.000 0.279 196 V C -1.222 174.529 176.094 -0.571 0.000 1.029 196 V CA -0.558 61.546 62.300 -0.327 0.000 0.870 196 V CB 0.763 32.472 31.823 -0.191 0.000 0.984 196 V HN 0.135 nan 8.190 nan 0.000 0.451 197 Y N 3.026 123.074 120.300 -0.421 0.000 2.341 197 Y HA 0.751 5.297 4.550 -0.007 0.000 0.338 197 Y C 0.315 176.131 175.900 -0.141 0.000 0.965 197 Y CA -0.463 57.440 58.100 -0.329 0.000 1.108 197 Y CB 2.065 40.165 38.460 -0.600 0.000 1.180 197 Y HN 0.714 nan 8.280 nan 0.000 0.458 198 A N 2.135 125.077 122.820 0.203 0.000 2.455 198 A HA 0.641 4.956 4.320 -0.008 0.000 0.300 198 A C -1.568 176.035 177.584 0.032 0.000 1.040 198 A CA -0.738 51.364 52.037 0.108 0.000 0.697 198 A CB 0.964 19.966 19.000 0.004 0.000 1.265 198 A HN 0.846 nan 8.150 nan 0.000 0.407 199 c N 2.091 120.560 118.600 -0.219 0.000 2.345 199 c HA 0.783 5.348 4.570 -0.008 0.000 0.323 199 c C -0.296 173.593 174.090 -0.335 0.000 1.276 199 c CA -0.267 55.691 56.329 -0.618 0.000 1.543 199 c CB 0.167 42.111 42.510 -0.943 0.000 2.211 199 c HN 0.937 nan 8.230 nan 0.000 0.493 200 E N 4.400 124.421 120.200 -0.298 0.000 2.176 200 E HA 0.669 5.015 4.350 -0.008 0.000 0.267 200 E C -1.546 174.945 176.600 -0.182 0.000 0.893 200 E CA -0.439 55.849 56.400 -0.186 0.000 0.761 200 E CB 1.772 31.398 29.700 -0.124 0.000 1.133 200 E HN 0.641 nan 8.360 nan 0.000 0.409 201 V N 3.710 123.532 119.914 -0.153 0.000 2.540 201 V HA 0.384 4.500 4.120 -0.008 0.000 0.302 201 V C -0.467 175.563 176.094 -0.107 0.000 1.035 201 V CA -0.607 61.604 62.300 -0.147 0.000 0.873 201 V CB 2.089 33.813 31.823 -0.166 0.000 0.992 201 V HN 0.767 nan 8.190 nan 0.000 0.428 202 T N 4.530 119.027 114.554 -0.095 0.000 2.792 202 T HA 0.557 4.902 4.350 -0.008 0.000 0.280 202 T C -0.799 173.875 174.700 -0.043 0.000 0.990 202 T CA -0.379 61.680 62.100 -0.069 0.000 0.960 202 T CB 0.657 69.481 68.868 -0.074 0.000 0.939 202 T HN 0.735 nan 8.240 nan 0.000 0.439 203 H N 1.655 120.643 119.070 -0.135 0.000 2.996 203 H HA 0.236 4.788 4.556 -0.008 0.000 0.368 203 H C 0.683 175.962 175.328 -0.081 0.000 1.185 203 H CA -0.499 55.465 56.048 -0.141 0.000 1.160 203 H CB 2.234 31.874 29.762 -0.203 0.000 1.820 203 H HN 0.667 nan 8.280 nan 0.000 0.547 204 Q N 2.444 121.883 119.800 -0.603 0.000 2.118 204 Q HA -0.136 4.200 4.340 -0.008 0.000 0.211 204 Q C 1.699 177.681 176.000 -0.030 0.000 0.998 204 Q CA 2.455 58.078 55.803 -0.300 0.000 0.872 204 Q CB -0.377 28.128 28.738 -0.388 0.000 0.925 204 Q HN 0.853 nan 8.270 nan 0.000 0.414 205 G N -0.583 108.349 108.800 0.221 0.000 2.776 205 G HA2 0.069 4.025 3.960 -0.008 0.000 0.209 205 G HA3 0.069 4.025 3.960 -0.008 0.000 0.209 205 G C 0.088 175.068 174.900 0.133 0.000 1.145 205 G CA -0.015 45.220 45.100 0.225 0.000 0.791 205 G HN 0.165 nan 8.290 nan 0.000 0.530 206 L N 0.813 122.098 121.223 0.103 0.000 2.329 206 L HA 0.258 4.594 4.340 -0.008 0.000 0.279 206 L C 1.560 178.437 176.870 0.012 0.000 1.014 206 L CA -0.562 54.303 54.840 0.041 0.000 0.814 206 L CB 2.124 44.197 42.059 0.023 0.000 1.257 206 L HN 0.158 nan 8.230 nan 0.000 0.424 207 S N -0.055 115.647 115.700 0.002 0.000 2.446 207 S HA 0.054 4.519 4.470 -0.008 0.000 0.225 207 S C 0.630 175.221 174.600 -0.015 0.000 1.016 207 S CA 0.158 58.355 58.200 -0.005 0.000 0.943 207 S CB 0.019 63.217 63.200 -0.003 0.000 0.786 207 S HN 0.660 nan 8.310 nan 0.000 0.508 208 S N 0.858 116.546 115.700 -0.019 0.000 2.618 208 S HA 0.702 5.167 4.470 -0.008 0.000 0.277 208 S C -3.363 171.216 174.600 -0.034 0.000 1.138 208 S CA -1.703 56.481 58.200 -0.027 0.000 0.844 208 S CB 0.717 63.901 63.200 -0.027 0.000 1.127 208 S HN 0.024 nan 8.310 nan 0.000 0.474 209 P HA 0.254 nan 4.420 nan 0.000 0.266 209 P C -1.141 176.123 177.300 -0.059 0.000 1.195 209 P CA -0.245 62.822 63.100 -0.054 0.000 0.768 209 P CB 0.331 31.997 31.700 -0.056 0.000 0.838 210 V N 3.938 123.808 119.914 -0.074 0.000 2.398 210 V HA 0.303 4.418 4.120 -0.008 0.000 0.286 210 V C 0.230 176.266 176.094 -0.098 0.000 1.026 210 V CA -0.095 62.155 62.300 -0.083 0.000 0.868 210 V CB 1.710 33.477 31.823 -0.093 0.000 0.982 210 V HN 0.538 nan 8.190 nan 0.000 0.443 211 T N 5.146 119.648 114.554 -0.087 0.000 2.824 211 T HA 0.600 4.945 4.350 -0.008 0.000 0.280 211 T C -0.431 174.220 174.700 -0.082 0.000 0.995 211 T CA -0.702 61.344 62.100 -0.090 0.000 1.009 211 T CB 1.645 70.473 68.868 -0.067 0.000 0.955 211 T HN 0.471 nan 8.240 nan 0.000 0.452 212 K N 1.505 121.856 120.400 -0.082 0.000 2.318 212 K HA 0.783 5.099 4.320 -0.008 0.000 0.249 212 K C -0.643 175.973 176.600 0.028 0.000 0.942 212 K CA -0.511 55.750 56.287 -0.043 0.000 0.808 212 K CB 1.718 34.174 32.500 -0.073 0.000 1.189 212 K HN 0.798 nan 8.250 nan 0.000 0.428 213 S N 1.003 116.760 115.700 0.096 0.000 2.672 213 S HA 0.822 5.288 4.470 -0.008 0.000 0.271 213 S C -1.583 173.199 174.600 0.302 0.000 1.171 213 S CA -0.969 57.332 58.200 0.169 0.000 0.817 213 S CB 0.717 63.947 63.200 0.049 0.000 1.150 213 S HN 0.553 nan 8.310 nan 0.000 0.478 214 F N -0.801 119.235 119.950 0.143 0.000 2.693 214 F HA 0.790 5.312 4.527 -0.007 0.000 0.309 214 F C -1.677 174.227 175.800 0.174 0.000 1.129 214 F CA -1.049 57.034 58.000 0.139 0.000 0.948 214 F CB 0.657 39.746 39.000 0.148 0.000 1.315 214 F HN 0.507 nan 8.300 nan 0.000 0.447 215 N N 2.179 121.009 118.700 0.217 0.000 2.438 215 N HA 0.389 5.124 4.740 -0.008 0.000 0.282 215 N C -0.511 175.177 175.510 0.295 0.000 1.037 215 N CA -0.766 52.361 53.050 0.128 0.000 0.942 215 N CB 1.755 40.296 38.487 0.090 0.000 1.136 215 N HN 0.799 nan 8.380 nan 0.000 0.481 216 R N 0.000 120.643 120.500 0.239 0.000 2.786 216 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 216 R CA 0.000 56.271 56.100 0.285 0.000 0.921 216 R CB 0.000 30.363 30.300 0.106 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535