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 2bnr_1_E DATA FIRST_RESID 2 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GYNVSRSTTE DFPLRLLSAA PSQTSVYFcA SSYVGNTGEL DATA SEQUENCE FFGEGSRLTV LEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PQPLKEQPAL NDSRYALSSR LRVSATFWQD DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.831 174.900 -0.115 0.000 0.946 2 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 3 V N 1.382 121.275 119.914 -0.035 0.000 2.398 3 V HA 0.667 4.787 4.120 -0.001 0.000 0.286 3 V C 0.158 176.256 176.094 0.006 0.000 1.026 3 V CA 0.101 62.390 62.300 -0.018 0.000 0.868 3 V CB 1.102 32.942 31.823 0.029 0.000 0.982 3 V HN 1.160 nan 8.190 nan 0.000 0.443 4 T N 2.571 117.123 114.554 -0.004 0.000 2.847 4 T HA 0.677 5.027 4.350 -0.001 0.000 0.291 4 T C -0.716 174.000 174.700 0.026 0.000 0.998 4 T CA -0.789 61.319 62.100 0.013 0.000 0.967 4 T CB 1.397 70.270 68.868 0.008 0.000 0.954 4 T HN 0.785 nan 8.240 nan 0.000 0.441 5 Q N 1.899 121.723 119.800 0.039 0.000 2.345 5 Q HA 0.797 5.137 4.340 -0.001 0.000 0.268 5 Q C -0.929 175.106 176.000 0.057 0.000 1.054 5 Q CA -0.993 54.859 55.803 0.081 0.000 0.835 5 Q CB 2.224 31.030 28.738 0.114 0.000 1.339 5 Q HN 0.776 nan 8.270 nan 0.000 0.447 6 T N -1.427 113.170 114.554 0.071 0.000 2.868 6 T HA 0.668 5.018 4.350 -0.001 0.000 0.306 6 T C -2.891 171.805 174.700 -0.008 0.000 1.224 6 T CA -1.706 60.399 62.100 0.008 0.000 1.012 6 T CB 1.802 70.674 68.868 0.006 0.000 1.221 6 T HN 0.567 nan 8.240 nan 0.000 0.499 7 P HA 0.356 nan 4.420 nan 0.000 0.278 7 P C 0.223 177.419 177.300 -0.173 0.000 1.266 7 P CA -0.639 62.411 63.100 -0.084 0.000 0.807 7 P CB 1.671 33.331 31.700 -0.067 0.000 1.094 8 K N -0.419 119.826 120.400 -0.258 0.000 2.167 8 K HA 0.064 4.383 4.320 -0.001 0.000 0.203 8 K C -0.203 175.850 176.600 -0.912 0.000 1.052 8 K CA 1.042 57.008 56.287 -0.535 0.000 0.956 8 K CB -0.000 32.184 32.500 -0.526 0.000 0.735 8 K HN 0.360 nan 8.250 nan 0.000 0.451 9 F N -0.376 119.302 119.950 -0.453 0.000 2.578 9 F HA 0.370 4.896 4.527 -0.001 0.000 0.311 9 F C -0.839 174.805 175.800 -0.260 0.000 1.094 9 F CA -0.950 56.737 58.000 -0.522 0.000 0.923 9 F CB 2.260 40.799 39.000 -0.767 0.000 1.230 9 F HN -0.198 nan 8.300 nan 0.000 0.450 10 Q N 1.555 121.386 119.800 0.052 0.000 2.352 10 Q HA 0.680 5.020 4.340 -0.001 0.000 0.270 10 Q C -2.266 173.850 176.000 0.192 0.000 1.006 10 Q CA -0.489 55.371 55.803 0.096 0.000 0.880 10 Q CB 2.401 31.141 28.738 0.003 0.000 1.392 10 Q HN 0.485 nan 8.270 nan 0.000 0.401 11 V N 5.024 125.019 119.914 0.136 0.000 2.513 11 V HA 0.665 4.784 4.120 -0.001 0.000 0.299 11 V C -0.471 175.666 176.094 0.071 0.000 1.035 11 V CA -0.497 61.867 62.300 0.107 0.000 0.889 11 V CB 1.441 33.296 31.823 0.054 0.000 0.988 11 V HN 0.782 nan 8.190 nan 0.000 0.440 12 L N 3.766 125.033 121.223 0.073 0.000 2.393 12 L HA 0.629 4.969 4.340 -0.001 0.000 0.260 12 L C -0.465 176.444 176.870 0.066 0.000 1.002 12 L CA -0.807 54.065 54.840 0.053 0.000 0.818 12 L CB 2.529 44.607 42.059 0.032 0.000 1.369 12 L HN 0.533 nan 8.230 nan 0.000 0.412 13 K N 0.528 120.961 120.400 0.055 0.000 2.138 13 K HA 0.413 4.733 4.320 -0.001 0.000 0.263 13 K C -0.563 176.062 176.600 0.041 0.000 0.965 13 K CA -0.495 55.828 56.287 0.059 0.000 0.868 13 K CB 1.541 34.076 32.500 0.058 0.000 1.083 13 K HN 0.562 nan 8.250 nan 0.000 0.443 14 T N 2.140 116.720 114.554 0.043 0.000 2.891 14 T HA 0.100 4.449 4.350 -0.001 0.000 0.296 14 T C 1.072 175.780 174.700 0.014 0.000 1.025 14 T CA 1.500 63.616 62.100 0.028 0.000 1.149 14 T CB 0.288 69.174 68.868 0.029 0.000 1.007 14 T HN 0.930 nan 8.240 nan 0.000 0.528 15 G N 2.635 111.435 108.800 -0.000 0.000 2.234 15 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.235 15 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.235 15 G C 0.109 175.001 174.900 -0.013 0.000 0.997 15 G CA -0.156 44.939 45.100 -0.009 0.000 0.623 15 G HN 0.706 nan 8.290 nan 0.000 0.514 16 Q N 1.140 120.935 119.800 -0.009 0.000 2.394 16 Q HA 0.518 4.857 4.340 -0.001 0.000 0.248 16 Q C 0.744 176.724 176.000 -0.032 0.000 0.992 16 Q CA 0.459 56.253 55.803 -0.014 0.000 0.888 16 Q CB 1.180 29.916 28.738 -0.003 0.000 1.257 16 Q HN 0.649 nan 8.270 nan 0.000 0.462 17 S N 2.083 117.760 115.700 -0.039 0.000 2.687 17 S HA 0.779 5.249 4.470 -0.001 0.000 0.283 17 S C -0.385 174.176 174.600 -0.065 0.000 1.170 17 S CA -0.779 57.387 58.200 -0.057 0.000 1.008 17 S CB 1.507 64.674 63.200 -0.054 0.000 1.026 17 S HN 0.714 nan 8.310 nan 0.000 0.541 18 M N 1.692 121.237 119.600 -0.092 0.000 2.605 18 M HA 0.372 4.852 4.480 -0.001 0.000 0.281 18 M C -2.067 174.142 176.300 -0.152 0.000 1.166 18 M CA -0.285 54.950 55.300 -0.109 0.000 0.875 18 M CB 2.029 34.561 32.600 -0.113 0.000 1.732 18 M HN 1.055 nan 8.290 nan 0.000 0.504 19 T N 1.732 116.193 114.554 -0.155 0.000 2.879 19 T HA 0.622 4.972 4.350 -0.001 0.000 0.290 19 T C -0.807 173.768 174.700 -0.209 0.000 0.993 19 T CA -0.816 61.167 62.100 -0.194 0.000 0.975 19 T CB 1.312 70.097 68.868 -0.138 0.000 0.981 19 T HN 0.619 nan 8.240 nan 0.000 0.439 20 L N 3.086 124.109 121.223 -0.332 0.000 2.312 20 L HA 0.460 4.799 4.340 -0.001 0.000 0.281 20 L C 0.278 177.106 176.870 -0.070 0.000 1.070 20 L CA -0.991 53.681 54.840 -0.281 0.000 0.805 20 L CB 1.288 42.980 42.059 -0.612 0.000 1.174 20 L HN 0.554 nan 8.230 nan 0.000 0.434 21 Q N 1.987 121.842 119.800 0.092 0.000 2.245 21 Q HA 0.373 4.712 4.340 -0.001 0.000 0.256 21 Q C -0.887 175.300 176.000 0.311 0.000 0.942 21 Q CA -0.299 55.607 55.803 0.172 0.000 0.896 21 Q CB 2.656 31.442 28.738 0.081 0.000 1.272 21 Q HN 0.642 nan 8.270 nan 0.000 0.442 22 c N 1.503 120.276 118.600 0.288 0.000 2.446 22 c HA 0.865 5.435 4.570 -0.001 0.000 0.329 22 c C -1.055 173.089 174.090 0.090 0.000 1.166 22 c CA -0.196 56.224 56.329 0.151 0.000 1.341 22 c CB 0.265 42.780 42.510 0.008 0.000 1.970 22 c HN 0.852 nan 8.230 nan 0.000 0.452 23 A N 5.768 128.609 122.820 0.034 0.000 2.414 23 A HA 0.880 5.200 4.320 -0.001 0.000 0.306 23 A C -1.206 176.357 177.584 -0.034 0.000 1.054 23 A CA -0.308 51.735 52.037 0.010 0.000 0.724 23 A CB 1.697 20.704 19.000 0.012 0.000 1.267 23 A HN 0.923 nan 8.150 nan 0.000 0.418 24 Q N 1.468 121.229 119.800 -0.065 0.000 2.359 24 Q HA 0.386 4.726 4.340 -0.001 0.000 0.274 24 Q C -1.637 174.266 176.000 -0.161 0.000 1.074 24 Q CA -0.387 55.334 55.803 -0.136 0.000 0.810 24 Q CB 2.198 30.836 28.738 -0.166 0.000 1.342 24 Q HN 0.753 nan 8.270 nan 0.000 0.427 25 D N 3.044 123.321 120.400 -0.205 0.000 2.538 25 D HA 0.174 4.813 4.640 -0.001 0.000 0.231 25 D C 0.545 176.703 176.300 -0.237 0.000 1.229 25 D CA -0.052 53.844 54.000 -0.174 0.000 0.828 25 D CB 0.059 40.788 40.800 -0.118 0.000 1.035 25 D HN 0.559 nan 8.370 nan 0.000 0.495 26 M N -0.237 119.109 119.600 -0.424 0.000 2.383 26 M HA 0.167 4.646 4.480 -0.001 0.000 0.247 26 M C -0.135 175.966 176.300 -0.332 0.000 1.117 26 M CA -0.271 54.719 55.300 -0.516 0.000 0.995 26 M CB -0.048 31.884 32.600 -1.115 0.000 1.480 26 M HN -0.189 nan 8.290 nan 0.000 0.485 27 N N 1.379 119.960 118.700 -0.199 0.000 2.735 27 N HA -0.184 4.556 4.740 -0.001 0.000 0.248 27 N C -0.830 174.723 175.510 0.072 0.000 1.083 27 N CA 0.755 53.798 53.050 -0.012 0.000 0.703 27 N CB -1.745 36.798 38.487 0.093 0.000 1.005 27 N HN 0.627 nan 8.380 nan 0.000 0.550 28 H N 0.161 119.111 119.070 -0.200 0.000 2.803 28 H HA 0.048 4.604 4.556 -0.001 0.000 0.330 28 H C 1.083 176.361 175.328 -0.082 0.000 1.057 28 H CA -0.306 55.574 56.048 -0.280 0.000 1.458 28 H CB 1.045 30.594 29.762 -0.356 0.000 1.470 28 H HN 0.164 nan 8.280 nan 0.000 0.560 29 E N 1.928 122.204 120.200 0.127 0.000 2.170 29 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 29 E C -0.454 176.174 176.600 0.046 0.000 0.981 29 E CA 0.491 56.941 56.400 0.084 0.000 0.830 29 E CB 0.262 30.031 29.700 0.115 0.000 0.775 29 E HN 0.464 nan 8.360 nan 0.000 0.470 30 Y N 1.014 121.262 120.300 -0.086 0.000 2.326 30 Y HA 0.438 4.987 4.550 -0.001 0.000 0.337 30 Y C -0.614 175.172 175.900 -0.190 0.000 1.023 30 Y CA -0.516 57.508 58.100 -0.127 0.000 1.143 30 Y CB 0.411 38.813 38.460 -0.097 0.000 1.183 30 Y HN -0.207 nan 8.280 nan 0.000 0.485 31 M N 5.270 124.426 119.600 -0.739 0.000 2.550 31 M HA 0.568 5.048 4.480 -0.001 0.000 0.292 31 M C -1.053 174.714 176.300 -0.888 0.000 1.221 31 M CA -0.740 54.154 55.300 -0.678 0.000 0.873 31 M CB 2.629 34.863 32.600 -0.611 0.000 1.727 31 M HN 0.717 nan 8.290 nan 0.000 0.459 32 S N 0.062 115.518 115.700 -0.407 0.000 2.588 32 S HA 0.740 5.209 4.470 -0.001 0.000 0.269 32 S C -2.252 172.312 174.600 -0.059 0.000 1.157 32 S CA -0.936 57.203 58.200 -0.101 0.000 0.824 32 S CB 1.398 64.457 63.200 -0.236 0.000 1.126 32 S HN 0.760 nan 8.310 nan 0.000 0.464 33 W N 0.364 121.728 121.300 0.107 0.000 2.702 33 W HA 0.737 5.396 4.660 -0.001 0.000 0.331 33 W C -1.316 175.141 176.519 -0.102 0.000 1.049 33 W CA -0.413 56.974 57.345 0.070 0.000 1.230 33 W CB 1.615 31.086 29.460 0.018 0.000 1.408 33 W HN 0.706 nan 8.180 nan 0.000 0.492 34 Y N 1.441 122.012 120.300 0.453 0.000 2.602 34 Y HA 0.625 5.174 4.550 -0.001 0.000 0.342 34 Y C 0.024 176.062 175.900 0.230 0.000 1.029 34 Y CA -1.505 56.778 58.100 0.305 0.000 1.080 34 Y CB 2.115 40.780 38.460 0.343 0.000 1.284 34 Y HN 0.332 nan 8.280 nan 0.000 0.485 35 R N 1.039 121.669 120.500 0.216 0.000 2.686 35 R HA 0.633 4.973 4.340 -0.001 0.000 0.286 35 R C -1.655 174.669 176.300 0.041 0.000 0.969 35 R CA -1.087 54.918 56.100 -0.159 0.000 0.898 35 R CB 2.273 32.321 30.300 -0.421 0.000 1.183 35 R HN 0.680 nan 8.270 nan 0.000 0.456 36 Q N 2.019 121.825 119.800 0.009 0.000 2.321 36 Q HA 0.324 4.664 4.340 -0.001 0.000 0.270 36 Q C -1.676 174.338 176.000 0.022 0.000 1.032 36 Q CA -0.668 55.182 55.803 0.079 0.000 0.784 36 Q CB 2.173 31.027 28.738 0.193 0.000 1.264 36 Q HN 0.790 nan 8.270 nan 0.000 0.448 37 D N 4.289 124.707 120.400 0.030 0.000 2.732 37 D HA 0.379 5.018 4.640 -0.001 0.000 0.229 37 D C -2.711 173.611 176.300 0.037 0.000 1.152 37 D CA -1.424 52.594 54.000 0.030 0.000 0.854 37 D CB 1.874 42.692 40.800 0.029 0.000 1.590 37 D HN 0.271 nan 8.370 nan 0.000 0.468 38 P HA 0.119 nan 4.420 nan 0.000 0.262 38 P C 0.934 178.255 177.300 0.035 0.000 1.182 38 P CA 0.707 63.831 63.100 0.040 0.000 0.761 38 P CB 0.459 32.189 31.700 0.050 0.000 0.795 39 G N 2.535 111.351 108.800 0.027 0.000 2.175 39 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.265 39 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.265 39 G C 0.662 175.578 174.900 0.026 0.000 0.979 39 G CA 0.606 45.721 45.100 0.024 0.000 0.663 39 G HN 0.484 nan 8.290 nan 0.000 0.533 40 M N -0.467 119.151 119.600 0.029 0.000 2.296 40 M HA 0.497 4.976 4.480 -0.001 0.000 0.291 40 M C 1.616 177.936 176.300 0.033 0.000 1.013 40 M CA 1.529 56.849 55.300 0.034 0.000 1.089 40 M CB 0.469 33.093 32.600 0.041 0.000 1.677 40 M HN 1.670 nan 8.290 nan 0.000 0.584 41 G N 0.913 109.726 108.800 0.022 0.000 2.645 41 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.246 41 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.246 41 G C -0.618 174.300 174.900 0.031 0.000 1.322 41 G CA -0.512 44.594 45.100 0.009 0.000 0.898 41 G HN 0.339 nan 8.290 nan 0.000 0.573 42 L N 0.776 122.010 121.223 0.017 0.000 2.281 42 L HA 0.521 4.860 4.340 -0.001 0.000 0.285 42 L C 1.067 178.073 176.870 0.227 0.000 1.074 42 L CA -0.250 54.635 54.840 0.074 0.000 0.817 42 L CB 0.922 42.891 42.059 -0.150 0.000 1.168 42 L HN 0.476 nan 8.230 nan 0.000 0.434 43 R N 3.309 123.992 120.500 0.304 0.000 2.437 43 R HA 0.428 4.767 4.340 -0.001 0.000 0.310 43 R C -0.944 175.517 176.300 0.269 0.000 0.955 43 R CA -1.104 55.149 56.100 0.255 0.000 0.851 43 R CB 2.111 32.490 30.300 0.131 0.000 1.161 43 R HN 0.342 nan 8.270 nan 0.000 0.446 44 L N 4.295 125.590 121.223 0.119 0.000 2.410 44 L HA 0.162 4.501 4.340 -0.001 0.000 0.273 44 L C 0.544 177.340 176.870 -0.123 0.000 1.152 44 L CA 0.686 55.381 54.840 -0.242 0.000 0.855 44 L CB 0.517 42.424 42.059 -0.253 0.000 1.129 44 L HN 0.720 nan 8.230 nan 0.000 0.463 45 I N 3.317 123.800 120.570 -0.146 0.000 2.681 45 I HA 0.121 4.291 4.170 -0.001 0.000 0.247 45 I C 0.322 176.270 176.117 -0.282 0.000 1.091 45 I CA 0.046 61.231 61.300 -0.192 0.000 1.442 45 I CB -0.041 37.808 38.000 -0.252 0.000 1.219 45 I HN 0.529 nan 8.210 nan 0.000 0.451 46 H N -1.197 117.948 119.070 0.125 0.000 3.008 46 H HA 0.448 5.003 4.556 -0.001 0.000 0.354 46 H C -1.634 173.921 175.328 0.379 0.000 1.252 46 H CA -0.569 55.614 56.048 0.226 0.000 1.117 46 H CB 2.375 32.241 29.762 0.174 0.000 1.857 46 H HN 0.026 nan 8.280 nan 0.000 0.547 47 Y N -1.265 119.212 120.300 0.295 0.000 2.689 47 Y HA 0.643 5.192 4.550 -0.001 0.000 0.333 47 Y C -1.104 174.692 175.900 -0.173 0.000 1.190 47 Y CA -1.027 57.047 58.100 -0.044 0.000 1.063 47 Y CB 1.596 39.910 38.460 -0.242 0.000 1.294 47 Y HN 0.507 nan 8.280 nan 0.000 0.466 48 S N 0.223 115.585 115.700 -0.564 0.000 2.562 48 S HA 0.462 4.932 4.470 -0.001 0.000 0.274 48 S C -0.581 173.809 174.600 -0.350 0.000 1.160 48 S CA -0.155 57.731 58.200 -0.522 0.000 0.933 48 S CB 1.224 64.018 63.200 -0.676 0.000 1.100 48 S HN 1.661 nan 8.310 nan 0.000 0.468 49 V N 1.626 121.466 119.914 -0.124 0.000 3.596 49 V HA 0.770 4.889 4.120 -0.001 0.000 0.289 49 V C 0.867 176.953 176.094 -0.014 0.000 1.336 49 V CA 0.710 63.030 62.300 0.033 0.000 1.137 49 V CB -0.544 31.362 31.823 0.138 0.000 0.966 49 V HN 1.293 nan 8.190 nan 0.000 0.428 50 G N -0.862 107.887 108.800 -0.085 0.000 2.321 50 G HA2 0.551 4.510 3.960 -0.001 0.000 0.298 50 G HA3 0.551 4.510 3.960 -0.001 0.000 0.298 50 G C -0.587 174.278 174.900 -0.058 0.000 1.385 50 G CA -0.359 44.709 45.100 -0.053 0.000 0.856 50 G HN 0.933 nan 8.290 nan 0.000 0.584 51 A N -0.811 121.992 122.820 -0.029 0.000 2.531 51 A HA 0.593 4.912 4.320 -0.001 0.000 0.236 51 A C 1.741 179.317 177.584 -0.013 0.000 1.062 51 A CA 1.755 53.784 52.037 -0.015 0.000 0.760 51 A CB -0.186 18.812 19.000 -0.003 0.000 0.995 51 A HN 2.881 nan 8.150 nan 0.000 0.501 52 G N 0.346 109.142 108.800 -0.006 0.000 2.143 52 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.248 52 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.248 52 G C -0.180 174.710 174.900 -0.018 0.000 0.991 52 G CA 0.674 45.769 45.100 -0.007 0.000 0.689 52 G HN 1.340 nan 8.290 nan 0.000 0.522 53 I N 0.094 120.645 120.570 -0.031 0.000 2.680 53 I HA 0.694 4.864 4.170 -0.001 0.000 0.291 53 I C -0.129 175.936 176.117 -0.087 0.000 1.244 53 I CA -0.146 61.121 61.300 -0.055 0.000 1.042 53 I CB 2.385 40.348 38.000 -0.062 0.000 1.277 53 I HN 0.431 nan 8.210 nan 0.000 0.423 54 T N -0.031 114.465 114.554 -0.096 0.000 2.894 54 T HA 0.746 5.096 4.350 -0.001 0.000 0.309 54 T C -1.524 173.059 174.700 -0.195 0.000 1.208 54 T CA -0.713 61.315 62.100 -0.119 0.000 1.016 54 T CB 2.570 71.451 68.868 0.023 0.000 1.192 54 T HN 0.501 nan 8.240 nan 0.000 0.491 55 D N 0.953 121.144 120.400 -0.349 0.000 2.645 55 D HA 0.297 4.937 4.640 -0.001 0.000 0.228 55 D C -0.570 175.726 176.300 -0.006 0.000 1.148 55 D CA -0.530 53.288 54.000 -0.303 0.000 0.860 55 D CB 2.595 43.015 40.800 -0.633 0.000 1.548 55 D HN 0.633 nan 8.370 nan 0.000 0.460 56 Q N 0.196 120.091 119.800 0.158 0.000 2.373 56 Q HA 0.476 4.816 4.340 -0.001 0.000 0.255 56 Q C 0.550 176.671 176.000 0.202 0.000 0.980 56 Q CA -0.236 55.681 55.803 0.191 0.000 0.882 56 Q CB 1.236 30.048 28.738 0.123 0.000 1.249 56 Q HN 0.533 nan 8.270 nan 0.000 0.438 57 G N 0.336 109.168 108.800 0.054 0.000 2.849 57 G HA2 0.002 3.962 3.960 -0.001 0.000 0.174 57 G HA3 0.002 3.962 3.960 -0.001 0.000 0.174 57 G C 0.300 175.218 174.900 0.029 0.000 1.370 57 G CA -0.181 44.966 45.100 0.079 0.000 1.040 57 G HN 0.750 nan 8.290 nan 0.000 0.582 58 E N -1.393 118.816 120.200 0.015 0.000 2.112 58 E HA -0.030 4.320 4.350 -0.001 0.000 0.190 58 E C 1.021 177.636 176.600 0.026 0.000 0.979 58 E CA 0.900 57.318 56.400 0.031 0.000 0.814 58 E CB 0.145 29.873 29.700 0.046 0.000 0.762 58 E HN 0.255 nan 8.360 nan 0.000 0.460 59 V N -1.030 118.890 119.914 0.011 0.000 2.454 59 V HA 0.328 4.448 4.120 -0.001 0.000 0.255 59 V C -2.043 174.084 176.094 0.054 0.000 1.009 59 V CA -1.101 61.229 62.300 0.051 0.000 1.149 59 V CB 0.784 32.666 31.823 0.099 0.000 1.418 59 V HN 0.015 nan 8.190 nan 0.000 0.567 60 P HA -0.084 nan 4.420 nan 0.000 0.222 60 P C 0.459 177.853 177.300 0.157 0.000 1.153 60 P CA 0.584 63.599 63.100 -0.142 0.000 0.798 60 P CB 0.053 31.617 31.700 -0.227 0.000 0.796 61 N N 0.734 119.502 118.700 0.114 0.000 2.365 61 N HA 0.129 4.869 4.740 -0.001 0.000 0.265 61 N C 1.171 176.653 175.510 -0.047 0.000 1.288 61 N CA 0.784 53.870 53.050 0.060 0.000 0.869 61 N CB -0.249 38.258 38.487 0.033 0.000 1.071 61 N HN 0.184 nan 8.380 nan 0.000 0.480 62 G N 1.488 110.217 108.800 -0.119 0.000 2.175 62 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 62 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 62 G C -0.734 173.867 174.900 -0.499 0.000 0.982 62 G CA -0.155 44.737 45.100 -0.346 0.000 0.641 62 G HN 0.579 nan 8.290 nan 0.000 0.527 63 Y N 0.055 120.389 120.300 0.057 0.000 2.499 63 Y HA 0.710 5.260 4.550 -0.001 0.000 0.347 63 Y C 0.069 176.016 175.900 0.080 0.000 0.987 63 Y CA -1.339 56.790 58.100 0.048 0.000 1.044 63 Y CB 1.998 40.516 38.460 0.096 0.000 1.245 63 Y HN 0.115 nan 8.280 nan 0.000 0.461 64 N N 0.591 119.327 118.700 0.060 0.000 2.225 64 N HA 0.729 5.469 4.740 -0.001 0.000 0.298 64 N C -1.451 173.890 175.510 -0.283 0.000 1.076 64 N CA -0.767 52.198 53.050 -0.142 0.000 0.792 64 N CB 2.493 40.915 38.487 -0.108 0.000 1.498 64 N HN 0.450 nan 8.380 nan 0.000 0.474 65 V N -1.493 118.165 119.914 -0.426 0.000 3.141 65 V HA 1.004 5.124 4.120 -0.001 0.000 0.312 65 V C -0.525 175.430 176.094 -0.233 0.000 1.157 65 V CA -0.891 61.152 62.300 -0.429 0.000 1.041 65 V CB 1.719 33.158 31.823 -0.641 0.000 1.071 65 V HN 0.796 nan 8.190 nan 0.000 0.441 66 S N 0.838 116.458 115.700 -0.133 0.000 2.547 66 S HA 0.819 5.289 4.470 -0.001 0.000 0.270 66 S C -0.971 173.740 174.600 0.185 0.000 1.150 66 S CA -0.863 57.347 58.200 0.018 0.000 0.850 66 S CB 2.235 65.422 63.200 -0.021 0.000 1.118 66 S HN 1.263 nan 8.310 nan 0.000 0.461 67 R N 1.367 121.967 120.500 0.167 0.000 2.629 67 R HA 0.467 4.806 4.340 -0.001 0.000 0.275 67 R C 0.750 177.090 176.300 0.068 0.000 1.719 67 R CA 0.310 56.509 56.100 0.166 0.000 1.472 67 R CB 0.253 30.614 30.300 0.101 0.000 1.237 67 R HN 0.855 nan 8.270 nan 0.000 0.589 68 S N -0.566 115.169 115.700 0.058 0.000 2.458 68 S HA 0.020 4.490 4.470 -0.001 0.000 0.223 68 S C 0.877 175.491 174.600 0.024 0.000 1.019 68 S CA 0.752 58.970 58.200 0.030 0.000 0.937 68 S CB 0.025 63.238 63.200 0.022 0.000 0.788 68 S HN 0.549 nan 8.310 nan 0.000 0.511 69 T N -2.743 111.830 114.554 0.033 0.000 2.907 69 T HA 0.520 4.869 4.350 -0.001 0.000 0.290 69 T C 0.742 175.452 174.700 0.016 0.000 1.066 69 T CA -0.242 61.871 62.100 0.021 0.000 1.012 69 T CB 1.215 70.095 68.868 0.020 0.000 1.184 69 T HN -0.077 nan 8.240 nan 0.000 0.522 70 T N 0.815 115.372 114.554 0.005 0.000 2.812 70 T HA -0.018 4.332 4.350 -0.001 0.000 0.264 70 T C 1.561 176.254 174.700 -0.012 0.000 1.042 70 T CA 1.661 63.758 62.100 -0.005 0.000 1.140 70 T CB -0.335 68.532 68.868 -0.002 0.000 0.870 70 T HN 0.750 nan 8.240 nan 0.000 0.445 71 E N 1.137 121.333 120.200 -0.006 0.000 2.152 71 E HA 0.019 4.369 4.350 -0.001 0.000 0.192 71 E C 0.222 176.833 176.600 0.018 0.000 0.983 71 E CA 0.703 57.096 56.400 -0.012 0.000 0.818 71 E CB 0.105 29.796 29.700 -0.015 0.000 0.758 71 E HN 0.518 nan 8.360 nan 0.000 0.467 72 D N -0.455 119.978 120.400 0.055 0.000 2.248 72 D HA 0.251 4.890 4.640 -0.001 0.000 0.246 72 D C -0.984 175.455 176.300 0.230 0.000 1.027 72 D CA -0.529 53.538 54.000 0.112 0.000 0.853 72 D CB 1.720 42.572 40.800 0.086 0.000 1.243 72 D HN -0.093 nan 8.370 nan 0.000 0.462 73 F N 2.228 122.215 119.950 0.061 0.000 2.872 73 F HA 0.286 4.813 4.527 -0.000 0.000 0.365 73 F C -2.793 173.196 175.800 0.316 0.000 1.296 73 F CA -2.411 55.659 58.000 0.117 0.000 1.199 73 F CB 1.190 40.216 39.000 0.043 0.000 1.687 73 F HN -0.058 nan 8.300 nan 0.000 0.604 74 P HA 0.195 nan 4.420 nan 0.000 0.271 74 P C -0.992 176.129 177.300 -0.299 0.000 1.216 74 P CA -0.127 62.960 63.100 -0.022 0.000 0.771 74 P CB 1.114 32.784 31.700 -0.050 0.000 0.864 75 L N 3.912 124.824 121.223 -0.518 0.000 2.287 75 L HA 0.513 4.853 4.340 -0.001 0.000 0.287 75 L C -0.078 176.484 176.870 -0.514 0.000 1.022 75 L CA -0.446 53.899 54.840 -0.824 0.000 0.814 75 L CB 0.749 41.751 42.059 -1.762 0.000 1.217 75 L HN 0.245 nan 8.230 nan 0.000 0.420 76 R N 4.548 124.852 120.500 -0.327 0.000 2.514 76 R HA 0.667 5.006 4.340 -0.001 0.000 0.301 76 R C -1.727 174.489 176.300 -0.140 0.000 0.962 76 R CA -0.767 55.204 56.100 -0.216 0.000 0.882 76 R CB 1.169 31.370 30.300 -0.165 0.000 1.143 76 R HN 0.626 nan 8.270 nan 0.000 0.452 77 L N 6.003 127.139 121.223 -0.145 0.000 2.301 77 L HA 0.271 4.611 4.340 -0.001 0.000 0.278 77 L C 0.969 177.768 176.870 -0.118 0.000 1.022 77 L CA 0.018 54.778 54.840 -0.134 0.000 0.854 77 L CB 1.566 43.538 42.059 -0.144 0.000 1.226 77 L HN 0.791 nan 8.230 nan 0.000 0.429 78 L N 0.642 121.800 121.223 -0.108 0.000 2.017 78 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 78 L C 0.960 177.786 176.870 -0.074 0.000 1.073 78 L CA 1.308 56.098 54.840 -0.083 0.000 0.745 78 L CB -0.037 41.979 42.059 -0.073 0.000 0.894 78 L HN 0.641 nan 8.230 nan 0.000 0.432 79 S N -0.467 115.183 115.700 -0.084 0.000 2.496 79 S HA 0.573 5.043 4.470 -0.001 0.000 0.221 79 S C -0.225 174.331 174.600 -0.073 0.000 1.260 79 S CA -0.829 57.332 58.200 -0.065 0.000 1.181 79 S CB 0.589 63.757 63.200 -0.053 0.000 1.136 79 S HN 0.222 nan 8.310 nan 0.000 0.467 80 A N 3.278 126.061 122.820 -0.062 0.000 2.565 80 A HA 0.578 4.898 4.320 -0.001 0.000 0.237 80 A C 0.674 178.243 177.584 -0.026 0.000 1.053 80 A CA 0.544 52.552 52.037 -0.050 0.000 0.755 80 A CB -0.129 18.857 19.000 -0.025 0.000 0.980 80 A HN 1.378 nan 8.150 nan 0.000 0.506 81 A N 3.684 126.492 122.820 -0.021 0.000 2.401 81 A HA 0.769 5.088 4.320 -0.001 0.000 0.310 81 A C -1.919 175.688 177.584 0.038 0.000 1.075 81 A CA -1.717 50.321 52.037 0.001 0.000 0.746 81 A CB 1.052 20.040 19.000 -0.020 0.000 1.277 81 A HN 0.471 nan 8.150 nan 0.000 0.425 82 P HA -0.206 nan 4.420 nan 0.000 0.217 82 P C 1.576 178.930 177.300 0.090 0.000 1.148 82 P CA 2.270 65.418 63.100 0.080 0.000 0.834 82 P CB 0.164 31.909 31.700 0.075 0.000 0.783 83 S N -1.323 114.420 115.700 0.071 0.000 2.507 83 S HA -0.154 4.316 4.470 -0.001 0.000 0.235 83 S C 1.677 176.347 174.600 0.117 0.000 0.988 83 S CA 0.788 59.037 58.200 0.081 0.000 0.944 83 S CB -0.964 62.271 63.200 0.058 0.000 0.762 83 S HN 0.289 nan 8.310 nan 0.000 0.526 84 Q N 0.977 120.856 119.800 0.132 0.000 2.403 84 Q HA 0.150 4.490 4.340 -0.001 0.000 0.203 84 Q C -0.260 175.917 176.000 0.295 0.000 0.932 84 Q CA 0.088 56.036 55.803 0.243 0.000 0.945 84 Q CB 0.091 28.937 28.738 0.180 0.000 1.045 84 Q HN 0.412 nan 8.270 nan 0.000 0.511 85 T N 0.954 115.628 114.554 0.200 0.000 2.817 85 T HA 0.218 4.567 4.350 -0.001 0.000 0.295 85 T C -0.110 174.687 174.700 0.161 0.000 0.958 85 T CA 0.280 62.499 62.100 0.198 0.000 1.157 85 T CB 0.649 69.616 68.868 0.165 0.000 0.898 85 T HN 0.092 nan 8.240 nan 0.000 0.536 86 S N 2.233 118.027 115.700 0.157 0.000 2.654 86 S HA 0.447 4.916 4.470 -0.001 0.000 0.267 86 S C -1.755 172.805 174.600 -0.067 0.000 1.151 86 S CA -0.764 57.419 58.200 -0.029 0.000 0.873 86 S CB 0.633 63.679 63.200 -0.258 0.000 1.181 86 S HN 0.389 nan 8.310 nan 0.000 0.489 87 V N 2.742 122.532 119.914 -0.207 0.000 2.384 87 V HA 0.549 4.669 4.120 -0.001 0.000 0.287 87 V C -1.414 174.449 176.094 -0.385 0.000 1.020 87 V CA -0.342 61.819 62.300 -0.230 0.000 0.850 87 V CB 0.764 32.468 31.823 -0.198 0.000 0.987 87 V HN 0.729 nan 8.190 nan 0.000 0.436 88 Y N 4.394 124.551 120.300 -0.239 0.000 2.360 88 Y HA 0.698 5.247 4.550 -0.001 0.000 0.337 88 Y C -0.380 175.461 175.900 -0.098 0.000 1.039 88 Y CA -0.882 57.205 58.100 -0.021 0.000 1.109 88 Y CB 1.534 40.032 38.460 0.063 0.000 1.201 88 Y HN 0.492 nan 8.280 nan 0.000 0.458 89 F N 1.584 121.854 119.950 0.534 0.000 2.529 89 F HA 0.458 4.984 4.527 -0.001 0.000 0.320 89 F C -0.295 175.607 175.800 0.171 0.000 1.118 89 F CA -1.090 57.139 58.000 0.383 0.000 0.915 89 F CB 1.287 40.549 39.000 0.437 0.000 1.161 89 F HN 0.456 nan 8.300 nan 0.000 0.445 90 c N 3.405 121.933 118.600 -0.121 0.000 2.365 90 c HA 0.931 5.501 4.570 -0.001 0.000 0.351 90 c C -0.228 173.686 174.090 -0.293 0.000 1.240 90 c CA -0.157 55.759 56.329 -0.688 0.000 2.062 90 c CB -0.555 41.293 42.510 -1.103 0.000 2.387 90 c HN 0.924 nan 8.230 nan 0.000 0.537 91 A N 4.435 127.051 122.820 -0.341 0.000 2.398 91 A HA 0.827 5.146 4.320 -0.001 0.000 0.301 91 A C -0.375 177.100 177.584 -0.183 0.000 1.041 91 A CA -0.146 51.630 52.037 -0.435 0.000 0.711 91 A CB 1.455 19.903 19.000 -0.920 0.000 1.240 91 A HN 1.498 nan 8.150 nan 0.000 0.420 92 S N 0.908 116.574 115.700 -0.056 0.000 2.634 92 S HA 0.964 5.433 4.470 -0.001 0.000 0.296 92 S C -0.257 174.326 174.600 -0.028 0.000 1.104 92 S CA 0.120 58.350 58.200 0.049 0.000 0.920 92 S CB 1.725 64.988 63.200 0.106 0.000 1.111 92 S HN 2.379 nan 8.310 nan 0.000 0.493 93 S N -0.131 115.403 115.700 -0.276 0.000 2.636 93 S HA 0.554 5.023 4.470 -0.001 0.000 0.266 93 S C -1.591 172.630 174.600 -0.633 0.000 1.147 93 S CA -1.000 56.764 58.200 -0.726 0.000 0.815 93 S CB -0.219 62.809 63.200 -0.286 0.000 1.119 93 S HN 0.737 nan 8.310 nan 0.000 0.470 94 Y N 0.356 120.444 120.300 -0.353 0.000 2.298 94 Y HA 0.426 4.975 4.550 -0.000 0.000 0.329 94 Y C 1.481 177.334 175.900 -0.079 0.000 1.293 94 Y CA -0.171 57.874 58.100 -0.092 0.000 1.388 94 Y CB 0.930 39.381 38.460 -0.014 0.000 1.309 94 Y HN 0.589 nan 8.280 nan 0.000 0.544 95 V N -0.717 119.293 119.914 0.160 0.000 3.063 95 V HA 0.690 4.810 4.120 -0.001 0.000 0.379 95 V C 0.357 176.479 176.094 0.047 0.000 1.310 95 V CA 0.505 62.841 62.300 0.060 0.000 1.333 95 V CB -1.037 30.833 31.823 0.078 0.000 1.331 95 V HN 0.888 nan 8.190 nan 0.000 0.527 96 G N -0.850 107.993 108.800 0.071 0.000 2.435 96 G HA2 0.407 4.367 3.960 -0.001 0.000 0.296 96 G HA3 0.407 4.367 3.960 -0.001 0.000 0.296 96 G C -0.425 174.492 174.900 0.028 0.000 1.240 96 G CA 0.107 45.221 45.100 0.023 0.000 0.872 96 G HN 0.356 nan 8.290 nan 0.000 0.480 97 N N -1.955 116.726 118.700 -0.031 0.000 1.210 97 N HA -0.286 4.454 4.740 -0.001 0.000 0.127 97 N C 1.798 177.316 175.510 0.014 0.000 0.844 97 N CA 3.322 56.351 53.050 -0.035 0.000 0.899 97 N CB -1.461 36.985 38.487 -0.068 0.000 1.086 97 N HN 1.393 nan 8.380 nan 0.000 0.588 98 T N -1.980 112.607 114.554 0.054 0.000 3.055 98 T HA 0.309 4.659 4.350 -0.001 0.000 0.265 98 T C 1.529 176.236 174.700 0.012 0.000 1.111 98 T CA 2.014 64.133 62.100 0.031 0.000 1.118 98 T CB -0.549 68.344 68.868 0.041 0.000 0.909 98 T HN 1.624 nan 8.240 nan 0.000 0.501 99 G N 1.552 110.376 108.800 0.040 0.000 2.162 99 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 99 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 99 G C -0.144 174.711 174.900 -0.075 0.000 0.976 99 G CA 0.334 45.417 45.100 -0.028 0.000 0.655 99 G HN 0.992 nan 8.290 nan 0.000 0.533 100 E N 0.209 120.384 120.200 -0.043 0.000 2.452 100 E HA 0.330 4.679 4.350 -0.001 0.000 0.261 100 E C 0.561 177.018 176.600 -0.238 0.000 0.987 100 E CA -0.398 55.905 56.400 -0.162 0.000 0.926 100 E CB 0.176 29.747 29.700 -0.214 0.000 0.934 100 E HN 0.398 nan 8.360 nan 0.000 0.452 101 L N 4.757 125.816 121.223 -0.273 0.000 2.326 101 L HA 0.311 4.651 4.340 -0.001 0.000 0.278 101 L C -0.574 176.105 176.870 -0.319 0.000 1.092 101 L CA -0.486 54.228 54.840 -0.210 0.000 0.810 101 L CB 0.532 42.516 42.059 -0.125 0.000 1.153 101 L HN 0.584 nan 8.230 nan 0.000 0.439 102 F N 2.476 122.378 119.950 -0.079 0.000 2.445 102 F HA 0.408 4.934 4.527 -0.001 0.000 0.348 102 F C -0.150 175.628 175.800 -0.038 0.000 1.125 102 F CA -0.392 57.621 58.000 0.023 0.000 0.983 102 F CB 1.081 40.126 39.000 0.074 0.000 1.198 102 F HN 0.145 nan 8.300 nan 0.000 0.436 103 F N 1.354 121.352 119.950 0.080 0.000 2.379 103 F HA 0.612 5.138 4.527 -0.001 0.000 0.332 103 F C 1.074 176.928 175.800 0.090 0.000 1.096 103 F CA -0.537 57.489 58.000 0.043 0.000 1.105 103 F CB 1.033 39.971 39.000 -0.103 0.000 1.189 103 F HN 0.490 nan 8.300 nan 0.000 0.515 104 G N 0.640 109.612 108.800 0.287 0.000 2.580 104 G HA2 0.122 4.082 3.960 -0.001 0.000 0.278 104 G HA3 0.122 4.082 3.960 -0.001 0.000 0.278 104 G C 0.582 175.671 174.900 0.314 0.000 1.212 104 G CA -0.382 44.843 45.100 0.209 0.000 0.939 104 G HN 0.785 nan 8.290 nan 0.000 0.513 105 E N -0.807 119.510 120.200 0.196 0.000 2.338 105 E HA 0.192 4.542 4.350 -0.001 0.000 0.197 105 E C 1.090 177.804 176.600 0.190 0.000 1.007 105 E CA 0.741 57.248 56.400 0.178 0.000 0.849 105 E CB -0.218 29.517 29.700 0.059 0.000 0.774 105 E HN 1.077 nan 8.360 nan 0.000 0.506 106 G N -0.500 108.338 108.800 0.063 0.000 2.697 106 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.686 106 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.686 106 G C -0.754 173.924 174.900 -0.370 0.000 1.179 106 G CA -0.288 44.538 45.100 -0.458 0.000 0.765 106 G HN 0.107 nan 8.290 nan 0.000 0.649 107 S N 1.229 116.719 115.700 -0.349 0.000 2.561 107 S HA 0.643 5.113 4.470 -0.001 0.000 0.303 107 S C 0.195 174.642 174.600 -0.256 0.000 1.110 107 S CA -0.877 57.152 58.200 -0.285 0.000 1.034 107 S CB 1.523 64.664 63.200 -0.098 0.000 1.010 107 S HN 0.702 nan 8.310 nan 0.000 0.482 108 R N 1.915 122.166 120.500 -0.415 0.000 2.229 108 R HA 0.486 4.826 4.340 -0.001 0.000 0.328 108 R C -1.087 175.151 176.300 -0.103 0.000 1.009 108 R CA -0.741 55.206 56.100 -0.255 0.000 0.864 108 R CB 0.800 30.879 30.300 -0.368 0.000 1.085 108 R HN 0.369 nan 8.270 nan 0.000 0.453 109 L N 1.961 123.252 121.223 0.113 0.000 2.356 109 L HA 0.437 4.776 4.340 -0.001 0.000 0.277 109 L C -0.887 176.130 176.870 0.244 0.000 0.996 109 L CA 0.055 54.999 54.840 0.173 0.000 0.822 109 L CB 2.365 44.513 42.059 0.149 0.000 1.256 109 L HN 0.468 nan 8.230 nan 0.000 0.413 110 T N 4.626 119.331 114.554 0.252 0.000 2.809 110 T HA 0.588 4.937 4.350 -0.001 0.000 0.284 110 T C -0.873 173.912 174.700 0.142 0.000 0.992 110 T CA -0.356 61.856 62.100 0.188 0.000 0.957 110 T CB 1.368 70.290 68.868 0.090 0.000 0.942 110 T HN 0.341 nan 8.240 nan 0.000 0.439 111 V N 5.667 125.663 119.914 0.138 0.000 2.370 111 V HA 0.521 4.640 4.120 -0.001 0.000 0.283 111 V C -0.261 175.909 176.094 0.127 0.000 1.023 111 V CA -0.742 61.626 62.300 0.113 0.000 0.857 111 V CB 1.057 32.935 31.823 0.092 0.000 0.985 111 V HN 0.713 nan 8.190 nan 0.000 0.443 112 L N 3.082 124.381 121.223 0.127 0.000 2.342 112 L HA 0.526 4.866 4.340 -0.001 0.000 0.271 112 L C 1.382 178.315 176.870 0.105 0.000 1.008 112 L CA -0.436 54.491 54.840 0.145 0.000 0.818 112 L CB 2.263 44.438 42.059 0.194 0.000 1.296 112 L HN 0.669 nan 8.230 nan 0.000 0.427 113 E N 0.683 120.938 120.200 0.093 0.000 2.106 113 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 113 E C -0.147 176.492 176.600 0.065 0.000 0.984 113 E CA 0.963 57.402 56.400 0.065 0.000 0.806 113 E CB 0.473 30.205 29.700 0.052 0.000 0.750 113 E HN 0.579 nan 8.360 nan 0.000 0.458 114 D N -0.646 119.803 120.400 0.081 0.000 2.788 114 D HA 0.112 4.752 4.640 -0.001 0.000 0.247 114 D C 0.688 177.061 176.300 0.123 0.000 1.236 114 D CA -0.357 53.691 54.000 0.080 0.000 0.898 114 D CB 1.592 42.423 40.800 0.051 0.000 1.401 114 D HN 0.082 nan 8.370 nan 0.000 0.549 115 L N 3.513 124.823 121.223 0.146 0.000 2.549 115 L HA -0.085 4.255 4.340 -0.001 0.000 0.229 115 L C 2.359 179.399 176.870 0.283 0.000 1.158 115 L CA 0.547 55.514 54.840 0.212 0.000 0.842 115 L CB -0.279 41.919 42.059 0.231 0.000 0.952 115 L HN 0.400 nan 8.230 nan 0.000 0.452 116 K N -0.577 119.936 120.400 0.187 0.000 2.442 116 K HA -0.117 4.202 4.320 -0.001 0.000 0.198 116 K C 0.978 177.630 176.600 0.086 0.000 1.042 116 K CA 1.009 57.368 56.287 0.120 0.000 0.958 116 K CB -0.175 32.309 32.500 -0.027 0.000 0.766 116 K HN 0.330 nan 8.250 nan 0.000 0.474 117 N N 1.292 120.078 118.700 0.144 0.000 2.398 117 N HA 0.022 4.762 4.740 -0.001 0.000 0.188 117 N C -0.367 175.346 175.510 0.338 0.000 1.122 117 N CA 0.173 53.338 53.050 0.193 0.000 0.866 117 N CB 0.486 39.023 38.487 0.082 0.000 0.970 117 N HN -0.007 nan 8.380 nan 0.000 0.462 118 V N 1.914 121.956 119.914 0.213 0.000 2.488 118 V HA 0.256 4.376 4.120 -0.001 0.000 0.277 118 V C -0.357 175.724 176.094 -0.023 0.000 1.046 118 V CA -0.036 62.425 62.300 0.270 0.000 0.986 118 V CB -0.016 31.916 31.823 0.181 0.000 0.989 118 V HN -0.046 nan 8.190 nan 0.000 0.475 119 F N 6.141 126.243 119.950 0.254 0.000 2.569 119 F HA 0.559 5.085 4.527 -0.001 0.000 0.312 119 F C -2.304 173.321 175.800 -0.292 0.000 1.109 119 F CA -2.208 55.823 58.000 0.052 0.000 0.919 119 F CB 2.855 41.902 39.000 0.078 0.000 1.211 119 F HN 0.312 nan 8.300 nan 0.000 0.446 120 P HA 0.251 nan 4.420 nan 0.000 0.281 120 P C -2.829 174.229 177.300 -0.402 0.000 1.249 120 P CA -1.817 60.720 63.100 -0.938 0.000 0.810 120 P CB 1.096 32.522 31.700 -0.457 0.000 1.008 121 P HA 0.243 nan 4.420 nan 0.000 0.274 121 P C -0.468 176.806 177.300 -0.044 0.000 1.237 121 P CA 0.017 63.084 63.100 -0.055 0.000 0.793 121 P CB 1.082 32.692 31.700 -0.150 0.000 0.977 122 E N 0.173 120.393 120.200 0.033 0.000 2.179 122 E HA 0.448 4.798 4.350 -0.001 0.000 0.275 122 E C -0.902 175.714 176.600 0.028 0.000 0.945 122 E CA -0.996 55.414 56.400 0.017 0.000 0.792 122 E CB 1.719 31.437 29.700 0.031 0.000 1.125 122 E HN 0.165 nan 8.360 nan 0.000 0.397 123 V N 1.707 121.620 119.914 -0.002 0.000 2.656 123 V HA 0.777 4.897 4.120 -0.001 0.000 0.307 123 V C -0.600 175.484 176.094 -0.017 0.000 1.051 123 V CA -0.672 61.623 62.300 -0.007 0.000 0.893 123 V CB 1.648 33.438 31.823 -0.056 0.000 0.999 123 V HN 0.770 nan 8.190 nan 0.000 0.426 124 A N 3.685 126.507 122.820 0.004 0.000 2.515 124 A HA 0.907 5.227 4.320 -0.001 0.000 0.298 124 A C -1.349 176.190 177.584 -0.075 0.000 1.059 124 A CA -0.576 51.404 52.037 -0.095 0.000 0.698 124 A CB 2.108 21.009 19.000 -0.165 0.000 1.289 124 A HN 0.643 nan 8.150 nan 0.000 0.404 125 V N 1.825 121.629 119.914 -0.183 0.000 2.495 125 V HA 0.578 4.698 4.120 -0.001 0.000 0.298 125 V C -1.239 174.740 176.094 -0.192 0.000 1.031 125 V CA -0.265 62.030 62.300 -0.008 0.000 0.871 125 V CB 1.192 33.066 31.823 0.086 0.000 0.988 125 V HN 0.688 nan 8.190 nan 0.000 0.432 126 F N 2.095 122.086 119.950 0.069 0.000 2.458 126 F HA 0.493 5.019 4.527 -0.001 0.000 0.336 126 F C 0.742 176.504 175.800 -0.063 0.000 1.114 126 F CA -0.818 57.192 58.000 0.017 0.000 0.987 126 F CB 1.204 40.208 39.000 0.006 0.000 1.130 126 F HN 0.462 nan 8.300 nan 0.000 0.458 127 E N 4.320 124.545 120.200 0.041 0.000 2.366 127 E HA 0.182 4.532 4.350 -0.001 0.000 0.266 127 E C -2.186 174.223 176.600 -0.318 0.000 1.051 127 E CA -1.748 54.529 56.400 -0.204 0.000 0.884 127 E CB 0.174 29.870 29.700 -0.007 0.000 1.006 127 E HN 0.262 nan 8.360 nan 0.000 0.417 128 P HA -0.059 nan 4.420 nan 0.000 0.269 128 P C -0.459 176.658 177.300 -0.304 0.000 1.209 128 P CA -0.095 62.679 63.100 -0.542 0.000 0.776 128 P CB 0.719 31.906 31.700 -0.855 0.000 0.876 129 S N 0.949 116.545 115.700 -0.172 0.000 2.584 129 S HA 0.114 4.583 4.470 -0.001 0.000 0.273 129 S C 1.088 175.661 174.600 -0.045 0.000 1.311 129 S CA -0.494 57.660 58.200 -0.077 0.000 1.034 129 S CB 0.747 63.914 63.200 -0.056 0.000 0.939 129 S HN 0.434 nan 8.310 nan 0.000 0.513 130 E N 1.897 122.102 120.200 0.008 0.000 2.204 130 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 130 E C 2.210 178.828 176.600 0.031 0.000 0.990 130 E CA 1.149 57.574 56.400 0.042 0.000 0.821 130 E CB -0.380 29.355 29.700 0.058 0.000 0.750 130 E HN 0.848 nan 8.360 nan 0.000 0.477 131 A N 1.741 124.567 122.820 0.009 0.000 1.873 131 A HA -0.248 4.072 4.320 -0.001 0.000 0.215 131 A C 2.116 179.713 177.584 0.022 0.000 1.186 131 A CA 1.548 53.588 52.037 0.005 0.000 0.616 131 A CB -0.414 18.567 19.000 -0.033 0.000 0.823 131 A HN 0.262 nan 8.150 nan 0.000 0.442 132 E N -0.225 119.973 120.200 -0.004 0.000 2.077 132 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 132 E C 1.849 178.477 176.600 0.047 0.000 0.989 132 E CA 1.229 57.638 56.400 0.016 0.000 0.800 132 E CB -0.159 29.517 29.700 -0.040 0.000 0.746 132 E HN 0.469 nan 8.360 nan 0.000 0.452 133 I N 1.758 122.344 120.570 0.027 0.000 2.151 133 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 133 I C 2.741 178.901 176.117 0.072 0.000 1.080 133 I CA 1.814 63.146 61.300 0.053 0.000 1.339 133 I CB -1.566 36.480 38.000 0.078 0.000 1.039 133 I HN 0.233 nan 8.210 nan 0.000 0.409 134 S N -0.645 115.103 115.700 0.080 0.000 2.395 134 S HA -0.210 4.260 4.470 -0.001 0.000 0.225 134 S C 2.026 176.679 174.600 0.089 0.000 1.027 134 S CA 1.031 59.278 58.200 0.078 0.000 0.965 134 S CB -0.811 62.435 63.200 0.075 0.000 0.812 134 S HN 0.515 nan 8.310 nan 0.000 0.482 135 H N 2.252 121.326 119.070 0.007 0.000 2.423 135 H HA 0.015 4.570 4.556 -0.001 0.000 0.297 135 H C 2.065 177.393 175.328 0.000 0.000 1.075 135 H CA 2.082 58.131 56.048 0.001 0.000 1.342 135 H CB -0.039 29.720 29.762 -0.005 0.000 1.395 135 H HN 0.663 nan 8.280 nan 0.000 0.530 136 T N -4.151 110.435 114.554 0.052 0.000 3.016 136 T HA 0.125 4.475 4.350 -0.001 0.000 0.271 136 T C 0.706 175.409 174.700 0.005 0.000 0.968 136 T CA 0.204 62.303 62.100 -0.001 0.000 0.891 136 T CB 0.299 69.191 68.868 0.041 0.000 1.149 136 T HN 0.403 nan 8.240 nan 0.000 0.524 137 Q N 0.226 120.042 119.800 0.026 0.000 2.460 137 Q HA -0.155 4.184 4.340 -0.001 0.000 0.248 137 Q C -0.613 175.415 176.000 0.046 0.000 0.847 137 Q CA 0.951 56.777 55.803 0.039 0.000 1.214 137 Q CB -1.292 27.462 28.738 0.026 0.000 1.523 137 Q HN 0.629 nan 8.270 nan 0.000 0.602 138 K N -0.543 119.876 120.400 0.033 0.000 2.400 138 K HA 0.839 5.159 4.320 -0.001 0.000 0.246 138 K C -1.031 175.562 176.600 -0.012 0.000 0.995 138 K CA -0.197 56.101 56.287 0.019 0.000 0.840 138 K CB 2.070 34.567 32.500 -0.004 0.000 1.293 138 K HN 0.083 nan 8.250 nan 0.000 0.445 139 A N 1.174 123.966 122.820 -0.048 0.000 2.385 139 A HA 0.457 4.777 4.320 -0.001 0.000 0.290 139 A C -1.020 176.418 177.584 -0.244 0.000 1.094 139 A CA -0.613 51.317 52.037 -0.179 0.000 0.729 139 A CB 1.199 20.069 19.000 -0.217 0.000 1.194 139 A HN 0.510 nan 8.150 nan 0.000 0.442 140 T N 3.390 117.785 114.554 -0.265 0.000 2.749 140 T HA 0.535 4.885 4.350 -0.001 0.000 0.287 140 T C -0.303 174.210 174.700 -0.311 0.000 0.970 140 T CA -0.093 61.857 62.100 -0.250 0.000 0.980 140 T CB 0.386 69.159 68.868 -0.159 0.000 0.924 140 T HN 0.382 nan 8.240 nan 0.000 0.456 141 L N 3.839 124.857 121.223 -0.342 0.000 2.343 141 L HA 0.700 5.039 4.340 -0.001 0.000 0.275 141 L C 0.014 176.876 176.870 -0.014 0.000 1.056 141 L CA -0.705 53.982 54.840 -0.254 0.000 0.804 141 L CB 1.535 43.394 42.059 -0.333 0.000 1.203 141 L HN 0.515 nan 8.230 nan 0.000 0.440 142 V N -0.926 119.106 119.914 0.198 0.000 2.656 142 V HA 0.657 4.776 4.120 -0.001 0.000 0.307 142 V C -0.662 175.726 176.094 0.490 0.000 1.051 142 V CA -0.814 61.674 62.300 0.314 0.000 0.893 142 V CB 1.458 33.356 31.823 0.125 0.000 0.999 142 V HN 0.885 nan 8.190 nan 0.000 0.426 143 c N 6.136 125.010 118.600 0.456 0.000 2.382 143 c HA 0.810 5.379 4.570 -0.001 0.000 0.327 143 c C -0.433 173.774 174.090 0.196 0.000 1.250 143 c CA -0.415 56.050 56.329 0.227 0.000 1.707 143 c CB 0.101 42.498 42.510 -0.188 0.000 2.272 143 c HN 1.002 nan 8.230 nan 0.000 0.506 144 L N 5.668 127.028 121.223 0.229 0.000 2.349 144 L HA 0.638 4.978 4.340 -0.001 0.000 0.278 144 L C 0.121 177.085 176.870 0.158 0.000 0.996 144 L CA -0.302 54.659 54.840 0.201 0.000 0.825 144 L CB 1.554 43.774 42.059 0.269 0.000 1.243 144 L HN 0.830 nan 8.230 nan 0.000 0.412 145 A N 2.305 125.224 122.820 0.165 0.000 2.271 145 A HA 0.790 5.109 4.320 -0.001 0.000 0.317 145 A C -0.054 177.736 177.584 0.343 0.000 1.245 145 A CA -0.386 51.768 52.037 0.194 0.000 0.857 145 A CB 0.952 20.027 19.000 0.126 0.000 1.175 145 A HN 0.675 nan 8.150 nan 0.000 0.512 146 T N -1.305 113.412 114.554 0.271 0.000 2.901 146 T HA 0.653 5.003 4.350 -0.001 0.000 0.293 146 T C 0.759 175.542 174.700 0.138 0.000 1.084 146 T CA 0.033 62.240 62.100 0.179 0.000 1.008 146 T CB 1.352 70.272 68.868 0.087 0.000 1.170 146 T HN 2.310 nan 8.240 nan 0.000 0.509 147 G N 1.164 109.944 108.800 -0.033 0.000 2.225 147 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.267 147 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.267 147 G C -0.129 174.768 174.900 -0.004 0.000 1.024 147 G CA 0.582 45.620 45.100 -0.103 0.000 0.784 147 G HN 1.301 nan 8.290 nan 0.000 0.507 148 F N -1.639 118.350 119.950 0.064 0.000 2.403 148 F HA 0.861 5.388 4.527 -0.001 0.000 0.326 148 F C -0.179 175.851 175.800 0.383 0.000 1.081 148 F CA -2.534 55.527 58.000 0.103 0.000 1.041 148 F CB 1.189 40.166 39.000 -0.038 0.000 1.234 148 F HN 0.161 nan 8.300 nan 0.000 0.503 149 Y N 2.657 123.259 120.300 0.503 0.000 2.474 149 Y HA 0.401 4.950 4.550 -0.001 0.000 0.326 149 Y C -2.890 173.296 175.900 0.477 0.000 1.160 149 Y CA -2.104 56.290 58.100 0.490 0.000 1.056 149 Y CB 2.205 40.868 38.460 0.339 0.000 1.330 149 Y HN 0.555 nan 8.280 nan 0.000 0.447 150 P HA 0.071 nan 4.420 nan 0.000 0.297 150 P C -0.728 176.506 177.300 -0.110 0.000 1.303 150 P CA -0.031 62.582 63.100 -0.812 0.000 0.753 150 P CB 0.879 32.009 31.700 -0.950 0.000 1.281 151 D N -0.801 119.477 120.400 -0.202 0.000 2.608 151 D HA 0.025 4.665 4.640 -0.001 0.000 0.224 151 D C -0.630 175.824 176.300 0.257 0.000 1.123 151 D CA 0.031 54.004 54.000 -0.045 0.000 1.030 151 D CB -1.526 38.919 40.800 -0.591 0.000 1.093 151 D HN 0.283 nan 8.370 nan 0.000 0.497 152 H N 1.825 120.905 119.070 0.016 0.000 2.541 152 H HA 0.400 4.955 4.556 -0.001 0.000 0.246 152 H C -0.526 174.567 175.328 -0.391 0.000 1.341 152 H CA -1.101 54.748 56.048 -0.331 0.000 1.469 152 H CB 0.691 30.206 29.762 -0.412 0.000 1.472 152 H HN 0.147 nan 8.280 nan 0.000 0.503 153 V N -0.464 119.322 119.914 -0.213 0.000 3.078 153 V HA 0.571 4.691 4.120 -0.001 0.000 0.311 153 V C -0.665 175.374 176.094 -0.092 0.000 1.138 153 V CA -1.045 61.127 62.300 -0.214 0.000 1.007 153 V CB 3.010 34.572 31.823 -0.435 0.000 1.045 153 V HN 0.506 nan 8.190 nan 0.000 0.432 154 E N 2.095 122.268 120.200 -0.046 0.000 2.265 154 E HA 0.547 4.897 4.350 -0.001 0.000 0.262 154 E C -1.448 175.156 176.600 0.006 0.000 0.889 154 E CA -0.462 55.970 56.400 0.053 0.000 0.789 154 E CB 2.736 32.533 29.700 0.162 0.000 1.221 154 E HN 0.790 nan 8.360 nan 0.000 0.414 155 L N 2.793 124.020 121.223 0.007 0.000 2.295 155 L HA 0.591 4.931 4.340 -0.001 0.000 0.285 155 L C -0.771 176.096 176.870 -0.006 0.000 1.035 155 L CA -0.147 54.669 54.840 -0.040 0.000 0.806 155 L CB 1.001 43.018 42.059 -0.070 0.000 1.214 155 L HN 0.638 nan 8.230 nan 0.000 0.426 156 S N 1.977 117.663 115.700 -0.023 0.000 2.564 156 S HA 0.604 5.074 4.470 -0.001 0.000 0.274 156 S C -1.577 172.999 174.600 -0.039 0.000 1.124 156 S CA -0.823 57.384 58.200 0.012 0.000 0.869 156 S CB 1.066 64.349 63.200 0.139 0.000 1.105 156 S HN 0.598 nan 8.310 nan 0.000 0.472 157 W N 0.522 121.753 121.300 -0.114 0.000 2.551 157 W HA 0.693 5.352 4.660 -0.001 0.000 0.330 157 W C -1.484 174.876 176.519 -0.264 0.000 1.063 157 W CA -0.210 57.113 57.345 -0.037 0.000 1.222 157 W CB 1.449 30.880 29.460 -0.049 0.000 1.349 157 W HN 0.679 nan 8.180 nan 0.000 0.536 158 W N 3.084 124.529 121.300 0.242 0.000 2.715 158 W HA 0.586 5.246 4.660 -0.001 0.000 0.331 158 W C -1.272 175.301 176.519 0.089 0.000 1.031 158 W CA -0.941 56.473 57.345 0.115 0.000 1.237 158 W CB 1.072 30.569 29.460 0.062 0.000 1.378 158 W HN -0.169 nan 8.180 nan 0.000 0.454 159 V N 4.830 124.851 119.914 0.178 0.000 2.384 159 V HA 0.245 4.365 4.120 -0.001 0.000 0.287 159 V C 0.135 176.259 176.094 0.049 0.000 1.020 159 V CA -1.066 61.249 62.300 0.024 0.000 0.850 159 V CB 1.215 33.036 31.823 -0.005 0.000 0.987 159 V HN 0.688 nan 8.190 nan 0.000 0.436 160 N N 4.409 123.107 118.700 -0.003 0.000 2.725 160 N HA -0.223 4.517 4.740 -0.001 0.000 0.251 160 N C 1.198 176.764 175.510 0.094 0.000 1.031 160 N CA 1.385 54.449 53.050 0.024 0.000 0.720 160 N CB -1.005 37.487 38.487 0.008 0.000 0.930 160 N HN 1.476 nan 8.380 nan 0.000 0.543 161 G N -1.468 107.436 108.800 0.173 0.000 2.205 161 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.261 161 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.261 161 G C -0.010 175.117 174.900 0.379 0.000 0.980 161 G CA 0.954 46.178 45.100 0.207 0.000 0.632 161 G HN 0.534 nan 8.290 nan 0.000 0.533 162 K N 0.588 121.185 120.400 0.329 0.000 2.324 162 K HA 0.475 4.795 4.320 -0.001 0.000 0.253 162 K C -0.123 176.458 176.600 -0.031 0.000 0.932 162 K CA -0.745 55.687 56.287 0.242 0.000 0.799 162 K CB 2.262 34.822 32.500 0.101 0.000 1.154 162 K HN 0.301 nan 8.250 nan 0.000 0.425 163 E N 2.350 122.201 120.200 -0.583 0.000 2.384 163 E HA 0.130 4.480 4.350 -0.001 0.000 0.266 163 E C -0.665 175.588 176.600 -0.579 0.000 1.012 163 E CA -0.574 55.158 56.400 -1.113 0.000 0.901 163 E CB 0.736 29.492 29.700 -1.574 0.000 0.967 163 E HN 0.366 nan 8.360 nan 0.000 0.435 164 V N 1.935 121.515 119.914 -0.556 0.000 2.864 164 V HA 0.444 4.564 4.120 -0.001 0.000 0.314 164 V C -0.546 175.203 176.094 -0.576 0.000 1.073 164 V CA -0.468 61.598 62.300 -0.389 0.000 0.956 164 V CB 1.716 33.421 31.823 -0.197 0.000 1.023 164 V HN 0.894 nan 8.190 nan 0.000 0.435 165 H N 0.487 119.506 119.070 -0.085 0.000 3.266 165 H HA 0.363 4.919 4.556 -0.001 0.000 0.246 165 H C 1.323 176.617 175.328 -0.057 0.000 0.998 165 H CA 0.707 56.725 56.048 -0.051 0.000 1.152 165 H CB 0.660 30.395 29.762 -0.046 0.000 1.466 165 H HN 0.737 nan 8.280 nan 0.000 0.481 166 S N 0.331 116.043 115.700 0.021 0.000 2.549 166 S HA 0.348 4.818 4.470 -0.001 0.000 0.279 166 S C 1.415 175.966 174.600 -0.082 0.000 1.321 166 S CA 0.699 58.883 58.200 -0.027 0.000 1.054 166 S CB 0.045 63.218 63.200 -0.046 0.000 0.899 166 S HN 0.831 nan 8.310 nan 0.000 0.497 167 G N 2.676 111.431 108.800 -0.075 0.000 2.148 167 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.254 167 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.254 167 G C -0.038 174.776 174.900 -0.144 0.000 0.981 167 G CA 0.225 45.259 45.100 -0.110 0.000 0.670 167 G HN 0.994 nan 8.290 nan 0.000 0.528 168 V N -0.320 119.537 119.914 -0.096 0.000 2.581 168 V HA 0.732 4.851 4.120 -0.001 0.000 0.303 168 V C 0.247 176.355 176.094 0.023 0.000 1.041 168 V CA -0.477 61.780 62.300 -0.072 0.000 0.907 168 V CB 1.968 33.791 31.823 -0.000 0.000 0.994 168 V HN 0.566 nan 8.190 nan 0.000 0.442 169 C N 3.559 122.897 119.300 0.063 0.000 2.516 169 C HA 0.698 5.158 4.460 -0.001 0.000 0.338 169 C C 0.068 175.142 174.990 0.140 0.000 1.132 169 C CA -0.085 58.983 59.018 0.083 0.000 1.310 169 C CB 0.982 28.750 27.740 0.046 0.000 1.898 169 C HN 0.989 nan 8.230 nan 0.000 0.452 170 T N 4.328 118.967 114.554 0.142 0.000 2.856 170 T HA 0.359 4.708 4.350 -0.001 0.000 0.283 170 T C -0.718 174.050 174.700 0.113 0.000 1.008 170 T CA -0.329 61.862 62.100 0.152 0.000 0.997 170 T CB 1.122 70.083 68.868 0.155 0.000 0.992 170 T HN 0.652 nan 8.240 nan 0.000 0.454 171 D N 4.171 124.636 120.400 0.109 0.000 2.525 171 D HA 0.034 4.674 4.640 -0.001 0.000 0.235 171 D C -0.975 175.380 176.300 0.092 0.000 1.137 171 D CA -1.273 52.783 54.000 0.093 0.000 0.868 171 D CB 0.825 41.684 40.800 0.098 0.000 1.180 171 D HN 0.281 nan 8.370 nan 0.000 0.465 172 P HA -0.148 nan 4.420 nan 0.000 0.218 172 P C 0.134 177.483 177.300 0.081 0.000 1.149 172 P CA 1.299 64.442 63.100 0.073 0.000 0.817 172 P CB 0.371 32.105 31.700 0.056 0.000 0.785 173 Q N -1.301 118.551 119.800 0.086 0.000 2.379 173 Q HA 0.645 4.984 4.340 -0.001 0.000 0.278 173 Q C -3.227 172.842 176.000 0.114 0.000 1.068 173 Q CA -2.490 53.369 55.803 0.093 0.000 0.816 173 Q CB 1.264 30.050 28.738 0.081 0.000 1.387 173 Q HN -0.190 nan 8.270 nan 0.000 0.413 174 P HA 0.185 nan 4.420 nan 0.000 0.273 174 P C -1.160 176.255 177.300 0.192 0.000 1.250 174 P CA -0.505 62.702 63.100 0.179 0.000 0.793 174 P CB 0.372 32.175 31.700 0.172 0.000 1.011 175 L N -1.865 119.470 121.223 0.188 0.000 2.330 175 L HA 0.615 4.954 4.340 -0.001 0.000 0.271 175 L C -0.409 176.543 176.870 0.137 0.000 1.013 175 L CA -0.714 54.214 54.840 0.148 0.000 0.816 175 L CB 1.012 43.117 42.059 0.076 0.000 1.287 175 L HN 0.088 nan 8.230 nan 0.000 0.435 176 K N 1.549 121.983 120.400 0.056 0.000 2.297 176 K HA 0.199 4.518 4.320 -0.001 0.000 0.286 176 K C 0.321 176.845 176.600 -0.127 0.000 1.053 176 K CA -0.090 56.119 56.287 -0.130 0.000 0.940 176 K CB 1.251 33.675 32.500 -0.127 0.000 1.019 176 K HN 0.718 nan 8.250 nan 0.000 0.475 177 E N 1.913 122.000 120.200 -0.188 0.000 2.268 177 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 177 E C -0.089 176.435 176.600 -0.126 0.000 0.995 177 E CA 0.974 57.290 56.400 -0.140 0.000 0.836 177 E CB 0.231 29.834 29.700 -0.162 0.000 0.763 177 E HN 0.456 nan 8.360 nan 0.000 0.491 178 Q N -0.251 119.458 119.800 -0.152 0.000 3.064 178 Q HA 0.142 4.481 4.340 -0.001 0.000 0.258 178 Q C -2.249 173.687 176.000 -0.107 0.000 0.972 178 Q CA -1.521 54.210 55.803 -0.119 0.000 0.761 178 Q CB 1.545 30.205 28.738 -0.130 0.000 1.281 178 Q HN -0.013 nan 8.270 nan 0.000 0.455 179 P HA -0.255 nan 4.420 nan 0.000 0.218 179 P C 0.934 178.213 177.300 -0.035 0.000 1.147 179 P CA 1.447 64.519 63.100 -0.046 0.000 0.827 179 P CB 0.336 32.020 31.700 -0.026 0.000 0.778 180 A N -2.265 120.531 122.820 -0.041 0.000 2.169 180 A HA 0.054 4.373 4.320 -0.001 0.000 0.212 180 A C 0.690 178.254 177.584 -0.034 0.000 1.153 180 A CA 0.634 52.653 52.037 -0.030 0.000 0.756 180 A CB -0.719 18.263 19.000 -0.029 0.000 0.813 180 A HN 0.078 nan 8.150 nan 0.000 0.471 181 L N -0.015 121.175 121.223 -0.055 0.000 2.325 181 L HA 0.365 4.705 4.340 -0.001 0.000 0.279 181 L C 0.737 177.576 176.870 -0.050 0.000 1.054 181 L CA -0.152 54.651 54.840 -0.061 0.000 0.804 181 L CB 0.801 42.802 42.059 -0.096 0.000 1.200 181 L HN 0.129 nan 8.230 nan 0.000 0.436 182 N N 0.684 119.370 118.700 -0.023 0.000 2.396 182 N HA -0.111 4.628 4.740 -0.001 0.000 0.180 182 N C 0.012 175.537 175.510 0.025 0.000 1.028 182 N CA 0.910 53.972 53.050 0.020 0.000 0.893 182 N CB -0.020 38.490 38.487 0.038 0.000 0.967 182 N HN 0.734 nan 8.380 nan 0.000 0.440 183 D N -1.124 119.232 120.400 -0.073 0.000 2.643 183 D HA 0.099 4.738 4.640 -0.001 0.000 0.244 183 D C -0.284 175.770 176.300 -0.411 0.000 1.257 183 D CA -0.412 53.452 54.000 -0.227 0.000 0.831 183 D CB -0.313 40.325 40.800 -0.270 0.000 1.043 183 D HN -0.114 nan 8.370 nan 0.000 0.488 184 S N 0.281 115.811 115.700 -0.285 0.000 2.560 184 S HA 0.130 4.600 4.470 -0.001 0.000 0.284 184 S C 0.612 174.913 174.600 -0.499 0.000 1.327 184 S CA -0.554 57.430 58.200 -0.360 0.000 1.055 184 S CB 0.678 63.686 63.200 -0.319 0.000 0.868 184 S HN 0.177 nan 8.310 nan 0.000 0.506 185 R N 1.636 121.890 120.500 -0.410 0.000 2.649 185 R HA 0.308 4.648 4.340 -0.001 0.000 0.270 185 R C -0.840 175.116 176.300 -0.573 0.000 1.105 185 R CA -0.091 55.807 56.100 -0.336 0.000 1.193 185 R CB 0.337 30.472 30.300 -0.274 0.000 1.120 185 R HN 0.647 nan 8.270 nan 0.000 0.561 186 Y N -1.085 118.943 120.300 -0.453 0.000 2.587 186 Y HA 0.616 5.166 4.550 -0.001 0.000 0.337 186 Y C 0.049 175.461 175.900 -0.813 0.000 1.065 186 Y CA -0.881 56.815 58.100 -0.673 0.000 1.126 186 Y CB 1.988 39.909 38.460 -0.898 0.000 1.279 186 Y HN 0.605 nan 8.280 nan 0.000 0.489 187 A N 1.548 124.235 122.820 -0.221 0.000 2.449 187 A HA 0.800 5.119 4.320 -0.001 0.000 0.302 187 A C -2.257 175.442 177.584 0.192 0.000 1.048 187 A CA -0.607 51.434 52.037 0.007 0.000 0.708 187 A CB 1.615 20.623 19.000 0.014 0.000 1.274 187 A HN 0.638 nan 8.150 nan 0.000 0.410 188 L N 1.634 123.052 121.223 0.326 0.000 2.422 188 L HA 0.833 5.172 4.340 -0.001 0.000 0.264 188 L C -0.137 176.842 176.870 0.182 0.000 0.984 188 L CA 0.191 55.196 54.840 0.273 0.000 0.819 188 L CB 2.327 44.595 42.059 0.349 0.000 1.330 188 L HN 1.058 nan 8.230 nan 0.000 0.410 189 S N 2.329 118.113 115.700 0.140 0.000 2.599 189 S HA 0.945 5.414 4.470 -0.001 0.000 0.294 189 S C -0.778 173.909 174.600 0.146 0.000 1.094 189 S CA -0.441 57.833 58.200 0.125 0.000 0.931 189 S CB 1.829 65.081 63.200 0.086 0.000 1.093 189 S HN 0.912 nan 8.310 nan 0.000 0.488 190 S N 0.288 116.109 115.700 0.201 0.000 2.556 190 S HA 0.782 5.252 4.470 -0.001 0.000 0.271 190 S C -1.689 173.157 174.600 0.410 0.000 1.135 190 S CA -0.877 57.507 58.200 0.306 0.000 0.858 190 S CB 1.219 64.643 63.200 0.373 0.000 1.114 190 S HN 0.864 nan 8.310 nan 0.000 0.468 191 R N 1.134 121.818 120.500 0.308 0.000 2.807 191 R HA 0.791 5.130 4.340 -0.001 0.000 0.276 191 R C -1.532 174.654 176.300 -0.190 0.000 0.979 191 R CA -0.766 55.400 56.100 0.111 0.000 0.928 191 R CB 1.501 31.807 30.300 0.010 0.000 1.191 191 R HN 0.440 nan 8.270 nan 0.000 0.471 192 L N 0.752 121.640 121.223 -0.558 0.000 2.404 192 L HA 0.545 4.885 4.340 -0.001 0.000 0.272 192 L C -1.134 175.459 176.870 -0.461 0.000 0.980 192 L CA -0.368 53.986 54.840 -0.810 0.000 0.836 192 L CB 1.588 42.656 42.059 -1.652 0.000 1.238 192 L HN 0.610 nan 8.230 nan 0.000 0.408 193 R N 4.210 124.536 120.500 -0.290 0.000 2.445 193 R HA 0.860 5.199 4.340 -0.001 0.000 0.308 193 R C -1.106 175.114 176.300 -0.133 0.000 0.961 193 R CA -0.513 55.473 56.100 -0.190 0.000 0.862 193 R CB 1.534 31.755 30.300 -0.132 0.000 1.144 193 R HN 0.648 nan 8.270 nan 0.000 0.447 194 V N 0.348 120.222 119.914 -0.066 0.000 3.158 194 V HA 0.635 4.755 4.120 -0.001 0.000 0.311 194 V C -0.116 176.024 176.094 0.076 0.000 1.181 194 V CA -0.988 61.319 62.300 0.013 0.000 1.054 194 V CB 1.687 33.614 31.823 0.172 0.000 1.085 194 V HN 0.891 nan 8.190 nan 0.000 0.446 195 S N 0.909 116.678 115.700 0.116 0.000 2.584 195 S HA 0.527 4.997 4.470 -0.001 0.000 0.270 195 S C 1.361 176.096 174.600 0.226 0.000 1.346 195 S CA 0.147 58.431 58.200 0.139 0.000 1.018 195 S CB 1.063 64.343 63.200 0.133 0.000 0.899 195 S HN 2.006 nan 8.310 nan 0.000 0.542 196 A N 1.994 124.920 122.820 0.176 0.000 1.940 196 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 196 A C 2.465 180.197 177.584 0.246 0.000 1.176 196 A CA 2.144 54.309 52.037 0.214 0.000 0.631 196 A CB -2.036 17.052 19.000 0.146 0.000 0.814 196 A HN 1.196 nan 8.150 nan 0.000 0.446 197 T N -3.380 111.294 114.554 0.200 0.000 2.788 197 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 197 T C 1.722 176.548 174.700 0.210 0.000 1.044 197 T CA 1.497 63.700 62.100 0.171 0.000 1.139 197 T CB -0.525 68.428 68.868 0.141 0.000 0.867 197 T HN 0.293 nan 8.240 nan 0.000 0.454 198 F N 0.694 120.735 119.950 0.152 0.000 2.146 198 F HA 0.098 4.625 4.527 -0.001 0.000 0.298 198 F C 2.329 178.300 175.800 0.286 0.000 1.096 198 F CA 0.944 59.058 58.000 0.189 0.000 1.275 198 F CB -0.365 38.757 39.000 0.204 0.000 1.008 198 F HN 0.294 nan 8.300 nan 0.000 0.480 199 W N 1.298 122.769 121.300 0.285 0.000 2.402 199 W HA -0.172 4.487 4.660 -0.001 0.000 0.286 199 W C 1.377 177.953 176.519 0.096 0.000 1.221 199 W CA 1.340 58.785 57.345 0.167 0.000 1.257 199 W CB -0.364 29.120 29.460 0.040 0.000 1.120 199 W HN 0.164 nan 8.180 nan 0.000 0.551 200 Q N -0.018 119.733 119.800 -0.082 0.000 2.482 200 Q HA -0.078 4.262 4.340 -0.001 0.000 0.209 200 Q C -0.046 175.839 176.000 -0.191 0.000 0.961 200 Q CA 0.337 56.033 55.803 -0.179 0.000 0.945 200 Q CB -0.162 28.583 28.738 0.012 0.000 1.012 200 Q HN -0.021 nan 8.270 nan 0.000 0.515 201 D N 0.937 121.214 120.400 -0.205 0.000 2.339 201 D HA 0.084 4.724 4.640 -0.001 0.000 0.241 201 D C -1.998 174.194 176.300 -0.180 0.000 1.183 201 D CA -2.352 51.539 54.000 -0.180 0.000 0.859 201 D CB 1.484 42.149 40.800 -0.225 0.000 1.067 201 D HN -0.097 nan 8.370 nan 0.000 0.484 202 P HA -0.001 nan 4.420 nan 0.000 0.236 202 P C 0.820 178.160 177.300 0.066 0.000 1.172 202 P CA 0.629 63.697 63.100 -0.055 0.000 0.759 202 P CB 0.248 31.902 31.700 -0.077 0.000 0.843 203 R N -1.304 119.208 120.500 0.020 0.000 2.254 203 R HA 0.112 4.452 4.340 -0.001 0.000 0.195 203 R C 0.339 176.691 176.300 0.087 0.000 0.957 203 R CA 0.121 56.276 56.100 0.092 0.000 1.024 203 R CB -0.322 29.980 30.300 0.004 0.000 0.952 203 R HN 0.351 nan 8.270 nan 0.000 0.484 204 N N 1.371 120.015 118.700 -0.094 0.000 2.458 204 N HA 0.008 4.748 4.740 -0.001 0.000 0.270 204 N C -0.864 174.443 175.510 -0.338 0.000 1.102 204 N CA -0.082 52.756 53.050 -0.352 0.000 0.967 204 N CB 0.717 38.749 38.487 -0.757 0.000 1.078 204 N HN 0.120 nan 8.380 nan 0.000 0.471 205 H N 3.540 122.183 119.070 -0.711 0.000 2.466 205 H HA 0.303 4.859 4.556 -0.001 0.000 0.338 205 H C -1.310 173.603 175.328 -0.691 0.000 1.091 205 H CA -0.551 54.938 56.048 -0.932 0.000 1.207 205 H CB 0.614 29.670 29.762 -1.176 0.000 1.466 205 H HN 0.424 nan 8.280 nan 0.000 0.493 206 F N 4.100 123.675 119.950 -0.625 0.000 2.482 206 F HA 0.443 4.970 4.527 -0.001 0.000 0.331 206 F C 0.333 175.948 175.800 -0.307 0.000 1.115 206 F CA -0.830 57.050 58.000 -0.199 0.000 0.955 206 F CB 1.749 40.825 39.000 0.125 0.000 1.136 206 F HN 0.361 nan 8.300 nan 0.000 0.452 207 R N 2.268 122.844 120.500 0.127 0.000 2.574 207 R HA 0.636 4.975 4.340 -0.001 0.000 0.288 207 R C -1.837 174.556 176.300 0.154 0.000 1.004 207 R CA -0.530 55.617 56.100 0.078 0.000 0.895 207 R CB 1.733 32.050 30.300 0.029 0.000 1.191 207 R HN 0.884 nan 8.270 nan 0.000 0.444 208 c N 4.342 122.871 118.600 -0.117 0.000 2.273 208 c HA 0.430 4.999 4.570 -0.001 0.000 0.328 208 c C -0.397 173.557 174.090 -0.227 0.000 1.275 208 c CA -0.228 55.813 56.329 -0.480 0.000 1.704 208 c CB 0.847 42.875 42.510 -0.803 0.000 2.326 208 c HN 0.893 nan 8.230 nan 0.000 0.517 209 Q N 4.604 124.327 119.800 -0.128 0.000 2.333 209 Q HA 0.675 5.015 4.340 -0.001 0.000 0.267 209 Q C -1.664 174.282 176.000 -0.089 0.000 1.012 209 Q CA -0.466 55.292 55.803 -0.075 0.000 0.824 209 Q CB 1.772 30.506 28.738 -0.007 0.000 1.290 209 Q HN 0.688 nan 8.270 nan 0.000 0.449 210 V N 4.170 124.015 119.914 -0.115 0.000 2.349 210 V HA 0.191 4.311 4.120 -0.001 0.000 0.284 210 V C -0.532 175.484 176.094 -0.130 0.000 1.014 210 V CA -0.752 61.470 62.300 -0.130 0.000 0.826 210 V CB 1.336 33.056 31.823 -0.172 0.000 1.009 210 V HN 0.773 nan 8.190 nan 0.000 0.431 211 Q N 4.174 123.896 119.800 -0.130 0.000 2.295 211 Q HA 0.434 4.773 4.340 -0.001 0.000 0.259 211 Q C -1.274 174.547 176.000 -0.298 0.000 0.976 211 Q CA 0.043 55.712 55.803 -0.223 0.000 0.923 211 Q CB 1.019 29.625 28.738 -0.219 0.000 1.185 211 Q HN 0.586 nan 8.270 nan 0.000 0.410 212 F N 4.715 124.369 119.950 -0.493 0.000 2.469 212 F HA 0.484 5.011 4.527 -0.001 0.000 0.332 212 F C -1.683 173.786 175.800 -0.552 0.000 1.103 212 F CA -0.992 56.742 58.000 -0.444 0.000 0.979 212 F CB 0.949 39.781 39.000 -0.281 0.000 1.137 212 F HN 0.550 nan 8.300 nan 0.000 0.463 213 Y N 5.060 124.756 120.300 -1.007 0.000 2.369 213 Y HA 0.588 5.138 4.550 -0.001 0.000 0.337 213 Y C 0.585 175.823 175.900 -1.104 0.000 0.961 213 Y CA -0.178 57.459 58.100 -0.772 0.000 1.186 213 Y CB 1.358 39.524 38.460 -0.489 0.000 1.139 213 Y HN 0.777 nan 8.280 nan 0.000 0.494 214 G N 2.333 110.713 108.800 -0.699 0.000 3.392 214 G HA2 0.484 4.444 3.960 -0.001 0.000 0.185 214 G HA3 0.484 4.444 3.960 -0.001 0.000 0.185 214 G C -0.567 174.248 174.900 -0.141 0.000 1.206 214 G CA -0.864 43.967 45.100 -0.449 0.000 0.776 214 G HN 0.388 nan 8.290 nan 0.000 0.697 215 L N 1.148 122.316 121.223 -0.092 0.000 2.456 215 L HA 0.505 4.844 4.340 -0.001 0.000 0.257 215 L C 0.783 177.618 176.870 -0.060 0.000 1.162 215 L CA -0.528 54.271 54.840 -0.069 0.000 0.808 215 L CB 1.419 43.411 42.059 -0.113 0.000 1.136 215 L HN 0.606 nan 8.230 nan 0.000 0.466 216 S N -1.185 114.497 115.700 -0.031 0.000 2.726 216 S HA 0.306 4.775 4.470 -0.001 0.000 0.308 216 S C 0.458 175.048 174.600 -0.016 0.000 1.115 216 S CA -0.893 57.295 58.200 -0.020 0.000 0.965 216 S CB 1.625 64.823 63.200 -0.003 0.000 1.145 216 S HN 0.620 nan 8.310 nan 0.000 0.532 217 E N 0.640 120.835 120.200 -0.009 0.000 2.265 217 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 217 E C 1.069 177.678 176.600 0.015 0.000 0.996 217 E CA 0.747 57.147 56.400 0.001 0.000 0.832 217 E CB -0.267 29.434 29.700 0.001 0.000 0.756 217 E HN 0.493 nan 8.360 nan 0.000 0.491 218 N N 1.199 119.908 118.700 0.014 0.000 2.512 218 N HA -0.057 4.683 4.740 -0.001 0.000 0.183 218 N C -0.103 175.428 175.510 0.034 0.000 1.073 218 N CA 0.635 53.697 53.050 0.021 0.000 0.911 218 N CB 0.121 38.617 38.487 0.014 0.000 0.964 218 N HN 0.161 nan 8.380 nan 0.000 0.447 219 D N 1.762 122.186 120.400 0.041 0.000 2.302 219 D HA 0.091 4.730 4.640 -0.001 0.000 0.248 219 D C 0.463 176.831 176.300 0.113 0.000 1.094 219 D CA 0.172 54.213 54.000 0.069 0.000 0.897 219 D CB 1.278 42.116 40.800 0.064 0.000 1.200 219 D HN -0.041 nan 8.370 nan 0.000 0.429 220 E N 1.160 121.438 120.200 0.130 0.000 2.354 220 E HA 0.043 4.392 4.350 -0.001 0.000 0.269 220 E C 0.082 176.855 176.600 0.289 0.000 1.036 220 E CA -0.137 56.353 56.400 0.150 0.000 0.876 220 E CB 1.959 31.713 29.700 0.090 0.000 1.009 220 E HN 0.640 nan 8.360 nan 0.000 0.416 221 W N 1.567 122.864 121.300 -0.006 0.000 4.600 221 W HA -0.114 4.546 4.660 -0.001 0.000 0.182 221 W C -0.259 176.252 176.519 -0.013 0.000 2.575 221 W CA 0.672 58.010 57.345 -0.012 0.000 2.151 221 W CB 0.287 29.740 29.460 -0.012 0.000 1.520 221 W HN 0.577 nan 8.180 nan 0.000 0.733 222 T N 2.132 116.631 114.554 -0.091 0.000 1.972 222 T HA -0.262 4.088 4.350 -0.001 0.000 0.577 222 T C -0.767 173.651 174.700 -0.470 0.000 0.896 222 T CA 1.606 63.586 62.100 -0.201 0.000 3.068 222 T CB -1.270 67.526 68.868 -0.118 0.000 1.801 222 T HN 0.510 nan 8.240 nan 0.000 0.401 223 Q N 1.513 121.033 119.800 -0.467 0.000 2.922 223 Q HA 0.577 4.916 4.340 -0.001 0.000 0.347 223 Q C 0.514 176.429 176.000 -0.142 0.000 0.889 223 Q CA 0.329 55.865 55.803 -0.445 0.000 0.771 223 Q CB 0.717 28.977 28.738 -0.796 0.000 2.894 223 Q HN 0.698 nan 8.270 nan 0.000 0.301 224 D N -1.197 119.178 120.400 -0.043 0.000 2.097 224 D HA 0.083 4.723 4.640 -0.001 0.000 0.325 224 D C 0.091 176.459 176.300 0.114 0.000 1.087 224 D CA -0.207 53.812 54.000 0.033 0.000 0.917 224 D CB 0.279 41.086 40.800 0.012 0.000 1.784 224 D HN 0.274 nan 8.370 nan 0.000 0.532 225 R N 1.591 122.191 120.500 0.166 0.000 2.594 225 R HA 0.479 4.818 4.340 -0.001 0.000 0.272 225 R C 0.044 176.560 176.300 0.359 0.000 1.074 225 R CA -0.091 56.152 56.100 0.238 0.000 1.105 225 R CB 0.870 31.334 30.300 0.272 0.000 1.008 225 R HN 0.076 nan 8.270 nan 0.000 0.472 226 A N 3.785 126.727 122.820 0.204 0.000 2.483 226 A HA 0.047 4.366 4.320 -0.001 0.000 0.238 226 A C -0.181 177.374 177.584 -0.048 0.000 1.070 226 A CA -0.097 52.009 52.037 0.117 0.000 0.770 226 A CB 0.167 19.184 19.000 0.029 0.000 1.008 226 A HN 0.837 nan 8.150 nan 0.000 0.497 227 K N 3.347 123.552 120.400 -0.325 0.000 2.447 227 K HA 0.101 4.421 4.320 -0.001 0.000 0.281 227 K C -2.040 174.154 176.600 -0.677 0.000 1.031 227 K CA -1.130 54.488 56.287 -1.115 0.000 1.019 227 K CB 0.435 32.466 32.500 -0.781 0.000 0.918 227 K HN 0.443 nan 8.250 nan 0.000 0.476 228 P HA -0.012 nan 4.420 nan 0.000 0.235 228 P C -0.100 177.132 177.300 -0.113 0.000 1.765 228 P CA -0.243 62.673 63.100 -0.306 0.000 1.034 228 P CB -0.283 31.252 31.700 -0.275 0.000 1.984 229 V N -0.522 119.316 119.914 -0.126 0.000 3.083 229 V HA 0.350 4.470 4.120 -0.001 0.000 0.306 229 V C 0.672 176.762 176.094 -0.006 0.000 1.077 229 V CA -0.417 61.834 62.300 -0.081 0.000 1.073 229 V CB -0.254 31.509 31.823 -0.099 0.000 1.081 229 V HN 0.133 nan 8.190 nan 0.000 0.474 230 T N 4.299 118.801 114.554 -0.086 0.000 2.908 230 T HA 0.363 4.712 4.350 -0.001 0.000 0.301 230 T C 0.009 174.649 174.700 -0.100 0.000 1.019 230 T CA 0.549 62.551 62.100 -0.163 0.000 1.152 230 T CB -0.368 68.407 68.868 -0.155 0.000 0.966 230 T HN 1.074 nan 8.240 nan 0.000 0.540 231 Q N 2.004 121.749 119.800 -0.093 0.000 2.804 231 Q HA 0.551 4.891 4.340 -0.001 0.000 0.302 231 Q C -1.826 174.116 176.000 -0.097 0.000 0.885 231 Q CA -1.031 54.729 55.803 -0.072 0.000 0.759 231 Q CB 1.066 29.794 28.738 -0.016 0.000 1.465 231 Q HN 0.506 nan 8.270 nan 0.000 0.432 232 I N 1.414 121.926 120.570 -0.098 0.000 2.404 232 I HA 0.543 4.712 4.170 -0.001 0.000 0.293 232 I C -0.860 175.202 176.117 -0.093 0.000 0.992 232 I CA -1.242 59.992 61.300 -0.110 0.000 1.149 232 I CB 2.070 39.996 38.000 -0.124 0.000 1.315 232 I HN 0.384 nan 8.210 nan 0.000 0.446 233 V N 4.984 124.839 119.914 -0.098 0.000 2.540 233 V HA 0.503 4.623 4.120 -0.001 0.000 0.302 233 V C -0.225 175.811 176.094 -0.096 0.000 1.035 233 V CA -0.326 61.920 62.300 -0.089 0.000 0.873 233 V CB 1.883 33.650 31.823 -0.093 0.000 0.992 233 V HN 0.789 nan 8.190 nan 0.000 0.428 234 S N 2.137 117.788 115.700 -0.082 0.000 2.632 234 S HA 0.963 5.433 4.470 -0.001 0.000 0.289 234 S C -0.450 174.114 174.600 -0.060 0.000 1.115 234 S CA -0.422 57.728 58.200 -0.084 0.000 0.889 234 S CB 2.148 65.296 63.200 -0.088 0.000 1.116 234 S HN 1.167 nan 8.310 nan 0.000 0.486 235 A N 1.404 124.187 122.820 -0.063 0.000 2.539 235 A HA 0.834 5.154 4.320 -0.001 0.000 0.296 235 A C -1.114 176.460 177.584 -0.017 0.000 1.073 235 A CA -0.784 51.230 52.037 -0.037 0.000 0.700 235 A CB 1.425 20.390 19.000 -0.058 0.000 1.296 235 A HN 0.848 nan 8.150 nan 0.000 0.405 236 E N 0.158 120.371 120.200 0.022 0.000 2.429 236 E HA 0.832 5.181 4.350 -0.001 0.000 0.276 236 E C -0.809 175.840 176.600 0.083 0.000 0.953 236 E CA -0.959 55.445 56.400 0.008 0.000 0.787 236 E CB 2.166 31.861 29.700 -0.008 0.000 1.307 236 E HN 1.572 nan 8.360 nan 0.000 0.458 237 A N 0.675 123.537 122.820 0.071 0.000 2.604 237 A HA 0.597 4.917 4.320 -0.001 0.000 0.295 237 A C -2.230 175.501 177.584 0.245 0.000 1.067 237 A CA -0.881 51.310 52.037 0.257 0.000 0.683 237 A CB 0.834 20.036 19.000 0.336 0.000 1.281 237 A HN 0.561 nan 8.150 nan 0.000 0.407 238 W N 0.751 122.197 121.300 0.244 0.000 2.639 238 W HA 0.591 5.250 4.660 -0.001 0.000 0.347 238 W C 0.889 177.314 176.519 -0.156 0.000 1.067 238 W CA 0.307 57.750 57.345 0.164 0.000 1.218 238 W CB 1.608 31.116 29.460 0.079 0.000 1.393 238 W HN 1.090 nan 8.180 nan 0.000 0.557 239 G N 1.458 110.248 108.800 -0.016 0.000 2.699 239 G HA2 0.551 4.511 3.960 -0.001 0.000 0.246 239 G HA3 0.551 4.511 3.960 -0.001 0.000 0.246 239 G C -0.640 173.900 174.900 -0.601 0.000 1.219 239 G CA -0.621 44.009 45.100 -0.785 0.000 0.866 239 G HN 0.567 nan 8.290 nan 0.000 0.572 240 R N -0.886 119.139 120.500 -0.793 0.000 2.629 240 R HA 0.599 4.939 4.340 -0.001 0.000 0.266 240 R C 0.262 176.431 176.300 -0.218 0.000 1.051 240 R CA -0.320 55.583 56.100 -0.329 0.000 0.895 240 R CB 1.184 31.393 30.300 -0.152 0.000 1.246 240 R HN 0.512 nan 8.270 nan 0.000 0.459 241 A N 1.677 124.436 122.820 -0.102 0.000 1.935 241 A HA 0.029 4.348 4.320 -0.001 0.000 0.214 241 A C 0.257 177.850 177.584 0.014 0.000 1.178 241 A CA 1.086 53.100 52.037 -0.039 0.000 0.640 241 A CB -0.523 18.458 19.000 -0.031 0.000 0.825 241 A HN 0.825 nan 8.150 nan 0.000 0.447 242 D N 0.000 120.411 120.400 0.018 0.000 6.856 242 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 242 D CA 0.000 54.028 54.000 0.046 0.000 0.868 242 D CB 0.000 40.825 40.800 0.043 0.000 0.688 242 D HN 0.000 nan 8.370 nan 0.000 0.683