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 3bdm_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.963 174.900 0.105 0.000 0.946 4 G CA 0.000 45.132 45.100 0.054 0.000 0.502 5 S N -0.498 115.270 115.700 0.114 0.000 2.503 5 S HA 0.086 4.556 4.470 0.000 0.000 0.215 5 S C 1.987 176.671 174.600 0.141 0.000 1.003 5 S CA 0.305 58.633 58.200 0.212 0.000 0.910 5 S CB 0.133 63.426 63.200 0.155 0.000 0.790 5 S HN 0.530 nan 8.310 nan 0.000 0.514 6 R N 2.146 122.669 120.500 0.038 0.000 2.226 6 R HA -0.121 4.219 4.340 0.000 0.000 0.246 6 R C 2.213 178.458 176.300 -0.092 0.000 1.161 6 R CA 1.096 57.190 56.100 -0.011 0.000 0.997 6 R CB -0.234 30.054 30.300 -0.020 0.000 0.870 6 R HN 0.313 nan 8.270 nan 0.000 0.465 7 R N -0.336 120.026 120.500 -0.230 0.000 2.096 7 R HA -0.171 4.170 4.340 0.000 0.000 0.235 7 R C 0.879 176.829 176.300 -0.583 0.000 1.127 7 R CA 1.801 57.590 56.100 -0.518 0.000 0.968 7 R CB -0.105 29.655 30.300 -0.899 0.000 0.861 7 R HN 0.345 nan 8.270 nan 0.000 0.440 8 Y N -0.619 119.677 120.300 -0.006 0.000 2.485 8 Y HA 0.224 4.775 4.550 0.000 0.000 0.260 8 Y C -0.162 175.734 175.900 -0.007 0.000 1.173 8 Y CA -0.905 57.191 58.100 -0.008 0.000 1.252 8 Y CB 0.016 38.472 38.460 -0.007 0.000 1.123 8 Y HN -0.078 nan 8.280 nan 0.000 0.524 9 D N 0.342 120.787 120.400 0.075 0.000 2.338 9 D HA 0.067 4.707 4.640 0.000 0.000 0.255 9 D C 0.790 177.105 176.300 0.025 0.000 1.237 9 D CA 0.288 54.319 54.000 0.052 0.000 0.883 9 D CB 1.124 41.945 40.800 0.034 0.000 1.087 9 D HN 0.096 nan 8.370 nan 0.000 0.485 10 S N 3.309 119.028 115.700 0.031 0.000 2.515 10 S HA -0.077 4.393 4.470 0.000 0.000 0.231 10 S C 0.556 175.163 174.600 0.013 0.000 0.987 10 S CA -0.009 58.201 58.200 0.017 0.000 0.936 10 S CB -0.201 63.015 63.200 0.027 0.000 0.766 10 S HN 0.661 nan 8.310 nan 0.000 0.528 11 R N 1.015 121.526 120.500 0.019 0.000 3.205 11 R HA -0.129 4.211 4.340 0.000 0.000 0.249 11 R C 0.913 177.230 176.300 0.029 0.000 0.937 11 R CA 0.746 56.859 56.100 0.021 0.000 0.641 11 R CB -2.691 27.622 30.300 0.021 0.000 1.114 11 R HN 0.637 nan 8.270 nan 0.000 0.451 12 T N -3.544 111.026 114.554 0.027 0.000 3.077 12 T HA -0.131 4.219 4.350 0.000 0.000 0.269 12 T C 1.019 175.724 174.700 0.009 0.000 1.146 12 T CA 1.222 63.342 62.100 0.033 0.000 1.091 12 T CB -0.183 68.704 68.868 0.032 0.000 0.892 12 T HN 0.581 nan 8.240 nan 0.000 0.533 13 T N -2.591 111.954 114.554 -0.015 0.000 2.930 13 T HA 0.639 4.989 4.350 0.000 0.000 0.290 13 T C -0.476 174.150 174.700 -0.123 0.000 1.052 13 T CA -0.766 61.286 62.100 -0.079 0.000 1.017 13 T CB 2.234 71.048 68.868 -0.089 0.000 1.137 13 T HN 0.251 nan 8.240 nan 0.000 0.511 14 Y N -0.827 119.362 120.300 -0.185 0.000 2.788 14 Y HA 0.136 4.686 4.550 0.000 0.000 0.464 14 Y C -1.292 174.506 175.900 -0.170 0.000 1.276 14 Y CA -0.378 57.645 58.100 -0.128 0.000 2.269 14 Y CB -0.914 37.502 38.460 -0.073 0.000 2.190 14 Y HN 0.871 nan 8.280 nan 0.000 0.595 15 F N -0.010 119.933 119.950 -0.013 0.000 2.641 15 F HA 0.548 5.075 4.527 0.000 0.000 0.308 15 F C -0.173 175.522 175.800 -0.176 0.000 1.105 15 F CA -0.571 57.357 58.000 -0.121 0.000 0.964 15 F CB 1.860 40.812 39.000 -0.080 0.000 1.294 15 F HN 0.298 nan 8.300 nan 0.000 0.442 16 S N 1.207 116.785 115.700 -0.203 0.000 2.669 16 S HA 0.472 4.942 4.470 0.000 0.000 0.270 16 S C -2.262 172.310 174.600 -0.048 0.000 1.225 16 S CA -1.132 56.876 58.200 -0.319 0.000 0.991 16 S CB 1.606 64.391 63.200 -0.692 0.000 0.987 16 S HN 0.379 nan 8.310 nan 0.000 0.552 17 P HA -0.008 nan 4.420 nan 0.000 0.223 17 P C 0.295 177.571 177.300 -0.039 0.000 1.144 17 P CA 0.980 64.086 63.100 0.010 0.000 0.783 17 P CB -0.034 31.691 31.700 0.041 0.000 0.771 18 E N -1.709 118.456 120.200 -0.059 0.000 2.437 18 E HA 0.229 4.579 4.350 0.000 0.000 0.189 18 E C 1.654 178.185 176.600 -0.115 0.000 1.054 18 E CA 0.535 56.891 56.400 -0.073 0.000 0.874 18 E CB -0.827 28.842 29.700 -0.053 0.000 1.011 18 E HN 0.103 nan 8.360 nan 0.000 0.474 19 G N 0.808 109.516 108.800 -0.155 0.000 2.412 19 G HA2 -0.417 3.543 3.960 0.000 0.000 0.252 19 G HA3 -0.417 3.543 3.960 0.000 0.000 0.252 19 G C 0.811 175.660 174.900 -0.084 0.000 1.038 19 G CA 0.296 45.238 45.100 -0.264 0.000 0.628 19 G HN 0.648 nan 8.290 nan 0.000 0.531 20 A N 0.183 123.003 122.820 -0.001 0.000 2.521 20 A HA 0.553 4.873 4.320 0.000 0.000 0.237 20 A C 1.646 179.231 177.584 0.001 0.000 1.087 20 A CA 0.720 52.759 52.037 0.003 0.000 0.777 20 A CB 0.128 19.133 19.000 0.008 0.000 1.035 20 A HN 1.271 nan 8.150 nan 0.000 0.510 21 V N 0.778 120.616 119.914 -0.126 0.000 3.691 21 V HA -0.212 3.908 4.120 0.000 0.000 0.225 21 V C 1.779 177.926 176.094 0.088 0.000 0.773 21 V CA 1.713 63.937 62.300 -0.127 0.000 1.024 21 V CB -1.324 30.243 31.823 -0.427 0.000 1.029 21 V HN 0.933 nan 8.190 nan 0.000 0.382 22 Y N -0.087 120.066 120.300 -0.246 0.000 2.012 22 Y HA -0.378 4.172 4.550 0.000 0.000 0.243 22 Y C 2.711 178.174 175.900 -0.729 0.000 1.237 22 Y CA 2.452 60.208 58.100 -0.574 0.000 1.057 22 Y CB -1.147 37.085 38.460 -0.380 0.000 0.866 22 Y HN 0.380 nan 8.280 nan 0.000 0.511 23 Q N -0.083 119.637 119.800 -0.133 0.000 2.096 23 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 23 Q C 2.539 178.518 176.000 -0.035 0.000 0.993 23 Q CA 1.892 57.679 55.803 -0.026 0.000 0.862 23 Q CB -1.116 27.645 28.738 0.039 0.000 0.915 23 Q HN 0.482 nan 8.270 nan 0.000 0.416 24 V N 1.724 121.602 119.914 -0.061 0.000 2.287 24 V HA -0.251 3.869 4.120 0.000 0.000 0.248 24 V C 2.337 178.412 176.094 -0.032 0.000 1.053 24 V CA 1.932 64.216 62.300 -0.027 0.000 1.027 24 V CB -0.561 31.244 31.823 -0.031 0.000 0.646 24 V HN 0.326 nan 8.190 nan 0.000 0.447 25 E N -0.204 119.930 120.200 -0.110 0.000 2.033 25 E HA -0.234 4.116 4.350 0.000 0.000 0.199 25 E C 2.204 178.843 176.600 0.065 0.000 1.011 25 E CA 1.869 58.223 56.400 -0.076 0.000 0.815 25 E CB -0.643 28.942 29.700 -0.191 0.000 0.755 25 E HN 0.696 nan 8.360 nan 0.000 0.451 26 Y N 0.690 121.031 120.300 0.068 0.000 2.207 26 Y HA -0.092 4.458 4.550 0.000 0.000 0.287 26 Y C 2.485 178.409 175.900 0.039 0.000 1.156 26 Y CA 0.472 58.607 58.100 0.058 0.000 1.182 26 Y CB -1.360 37.139 38.460 0.065 0.000 0.979 26 Y HN 0.046 nan 8.280 nan 0.000 0.521 27 A N -0.067 122.857 122.820 0.173 0.000 1.972 27 A HA -0.116 4.205 4.320 0.000 0.000 0.219 27 A C 2.361 179.980 177.584 0.057 0.000 1.169 27 A CA 1.305 53.400 52.037 0.096 0.000 0.635 27 A CB -1.057 17.979 19.000 0.061 0.000 0.810 27 A HN 0.464 nan 8.150 nan 0.000 0.446 28 L N -0.965 120.288 121.223 0.049 0.000 2.093 28 L HA -0.159 4.181 4.340 0.000 0.000 0.208 28 L C 2.614 179.481 176.870 -0.005 0.000 1.085 28 L CA 1.540 56.387 54.840 0.011 0.000 0.755 28 L CB -0.320 41.744 42.059 0.010 0.000 0.904 28 L HN 0.440 nan 8.230 nan 0.000 0.435 29 E N -0.290 119.938 120.200 0.046 0.000 2.118 29 E HA -0.226 4.124 4.350 0.000 0.000 0.195 29 E C 2.277 178.874 176.600 -0.005 0.000 0.992 29 E CA 1.591 58.005 56.400 0.023 0.000 0.804 29 E CB -0.120 29.659 29.700 0.132 0.000 0.741 29 E HN 0.266 nan 8.360 nan 0.000 0.458 30 S N -0.657 115.087 115.700 0.074 0.000 2.355 30 S HA -0.079 4.391 4.470 0.000 0.000 0.222 30 S C 1.853 176.477 174.600 0.040 0.000 1.031 30 S CA 1.204 59.475 58.200 0.120 0.000 0.993 30 S CB -0.304 62.946 63.200 0.084 0.000 0.859 30 S HN 0.343 nan 8.310 nan 0.000 0.453 31 I N 2.864 123.420 120.570 -0.023 0.000 2.335 31 I HA -0.123 4.047 4.170 0.000 0.000 0.251 31 I C 2.673 178.724 176.117 -0.109 0.000 1.129 31 I CA 1.671 62.934 61.300 -0.061 0.000 1.402 31 I CB -2.082 35.874 38.000 -0.074 0.000 1.069 31 I HN 0.541 nan 8.210 nan 0.000 0.424 32 S N 0.515 116.093 115.700 -0.203 0.000 2.465 32 S HA -0.190 4.280 4.470 0.000 0.000 0.241 32 S C 1.585 175.976 174.600 -0.347 0.000 1.000 32 S CA 1.019 59.036 58.200 -0.305 0.000 0.964 32 S CB -0.654 62.301 63.200 -0.408 0.000 0.763 32 S HN 0.540 nan 8.310 nan 0.000 0.512 33 H N 0.826 119.884 119.070 -0.020 0.000 2.549 33 H HA 0.576 5.132 4.556 0.000 0.000 0.279 33 H C 0.856 176.169 175.328 -0.024 0.000 1.018 33 H CA 0.276 56.312 56.048 -0.020 0.000 1.175 33 H CB -0.235 29.517 29.762 -0.016 0.000 1.485 33 H HN 0.560 nan 8.280 nan 0.000 0.543 34 A N 0.936 123.775 122.820 0.031 0.000 2.302 34 A HA 0.516 4.836 4.320 0.000 0.000 0.285 34 A C 1.048 178.626 177.584 -0.011 0.000 1.105 34 A CA 0.033 52.074 52.037 0.007 0.000 0.816 34 A CB 0.213 19.199 19.000 -0.023 0.000 1.067 34 A HN 0.320 nan 8.150 nan 0.000 0.489 35 G N 0.834 109.627 108.800 -0.010 0.000 2.464 35 G HA2 0.361 4.321 3.960 0.000 0.000 0.231 35 G HA3 0.361 4.321 3.960 0.000 0.000 0.231 35 G C 0.267 175.146 174.900 -0.035 0.000 1.267 35 G CA 0.351 45.440 45.100 -0.018 0.000 0.863 35 G HN 0.781 nan 8.290 nan 0.000 0.559 36 T N 0.784 115.316 114.554 -0.037 0.000 2.907 36 T HA 0.531 4.881 4.350 0.000 0.000 0.298 36 T C 0.466 175.131 174.700 -0.058 0.000 1.017 36 T CA 0.654 62.723 62.100 -0.052 0.000 1.118 36 T CB 1.393 70.232 68.868 -0.047 0.000 0.948 36 T HN 1.009 nan 8.240 nan 0.000 0.531 37 A N 2.853 125.626 122.820 -0.078 0.000 2.398 37 A HA 0.766 5.086 4.320 0.000 0.000 0.301 37 A C -1.138 176.380 177.584 -0.111 0.000 1.041 37 A CA -0.683 51.301 52.037 -0.089 0.000 0.711 37 A CB 0.743 19.692 19.000 -0.084 0.000 1.240 37 A HN 0.672 nan 8.150 nan 0.000 0.420 38 I N 0.971 121.469 120.570 -0.120 0.000 2.689 38 I HA 0.671 4.841 4.170 0.000 0.000 0.299 38 I C 0.573 176.601 176.117 -0.148 0.000 1.059 38 I CA -0.273 60.947 61.300 -0.132 0.000 1.055 38 I CB 2.543 40.480 38.000 -0.105 0.000 1.243 38 I HN 0.744 nan 8.210 nan 0.000 0.425 39 G N 5.838 114.554 108.800 -0.139 0.000 2.626 39 G HA2 0.772 4.732 3.960 0.000 0.000 0.304 39 G HA3 0.772 4.732 3.960 0.000 0.000 0.304 39 G C -1.056 173.781 174.900 -0.106 0.000 1.385 39 G CA -0.294 44.736 45.100 -0.116 0.000 0.957 39 G HN 0.436 nan 8.290 nan 0.000 0.504 40 I N 2.907 123.423 120.570 -0.089 0.000 2.436 40 I HA 0.364 4.534 4.170 0.000 0.000 0.289 40 I C -0.184 175.920 176.117 -0.023 0.000 1.010 40 I CA -0.699 60.563 61.300 -0.063 0.000 1.098 40 I CB 2.338 40.332 38.000 -0.010 0.000 1.266 40 I HN 0.241 nan 8.210 nan 0.000 0.434 41 M N 6.561 126.155 119.600 -0.009 0.000 2.066 41 M HA 0.577 5.057 4.480 0.000 0.000 0.340 41 M C -0.464 175.898 176.300 0.104 0.000 1.053 41 M CA -0.245 55.073 55.300 0.030 0.000 0.983 41 M CB 1.198 33.820 32.600 0.037 0.000 1.520 41 M HN 0.762 nan 8.290 nan 0.000 0.428 42 A N 3.215 126.051 122.820 0.026 0.000 2.274 42 A HA 0.538 4.858 4.320 0.000 0.000 0.297 42 A C 1.036 178.599 177.584 -0.036 0.000 1.191 42 A CA 0.163 52.217 52.037 0.029 0.000 0.889 42 A CB 0.238 19.230 19.000 -0.013 0.000 1.294 42 A HN 0.928 nan 8.150 nan 0.000 0.506 43 S N -0.344 115.343 115.700 -0.021 0.000 2.406 43 S HA -0.103 4.367 4.470 0.000 0.000 0.228 43 S C 0.579 175.152 174.600 -0.046 0.000 1.020 43 S CA 1.323 59.524 58.200 0.002 0.000 0.965 43 S CB -0.288 62.925 63.200 0.022 0.000 0.798 43 S HN 0.761 nan 8.310 nan 0.000 0.488 44 D N 0.416 120.738 120.400 -0.129 0.000 2.501 44 D HA 0.487 5.127 4.640 0.000 0.000 0.226 44 D C 0.681 176.714 176.300 -0.445 0.000 1.198 44 D CA 0.143 54.054 54.000 -0.148 0.000 0.830 44 D CB 0.215 41.004 40.800 -0.019 0.000 1.014 44 D HN 0.565 nan 8.370 nan 0.000 0.496 45 G N -0.323 107.928 108.800 -0.915 0.000 2.324 45 G HA2 0.388 4.348 3.960 0.000 0.000 0.293 45 G HA3 0.388 4.348 3.960 0.000 0.000 0.293 45 G C -1.932 172.657 174.900 -0.517 0.000 1.297 45 G CA -0.973 43.587 45.100 -0.901 0.000 0.853 45 G HN 0.102 nan 8.290 nan 0.000 0.535 46 I N -0.522 119.938 120.570 -0.183 0.000 2.769 46 I HA 0.629 4.799 4.170 0.000 0.000 0.298 46 I C -0.575 175.518 176.117 -0.040 0.000 1.128 46 I CA -1.272 59.999 61.300 -0.049 0.000 1.031 46 I CB 2.446 40.490 38.000 0.074 0.000 1.235 46 I HN 0.338 nan 8.210 nan 0.000 0.423 47 V N 5.670 125.538 119.914 -0.077 0.000 2.656 47 V HA 0.532 4.652 4.120 0.000 0.000 0.307 47 V C -0.452 175.469 176.094 -0.288 0.000 1.051 47 V CA -0.555 61.633 62.300 -0.188 0.000 0.893 47 V CB 2.340 34.080 31.823 -0.137 0.000 0.999 47 V HN 0.444 nan 8.190 nan 0.000 0.426 48 L N 3.730 124.666 121.223 -0.479 0.000 2.385 48 L HA 0.937 5.277 4.340 0.000 0.000 0.273 48 L C -0.230 176.186 176.870 -0.757 0.000 0.990 48 L CA -0.519 54.056 54.840 -0.442 0.000 0.821 48 L CB 2.037 43.931 42.059 -0.274 0.000 1.279 48 L HN 0.799 nan 8.230 nan 0.000 0.412 49 A N 2.810 125.321 122.820 -0.515 0.000 2.520 49 A HA 0.965 5.285 4.320 0.000 0.000 0.298 49 A C -1.313 176.171 177.584 -0.166 0.000 1.051 49 A CA -0.288 51.499 52.037 -0.415 0.000 0.690 49 A CB 2.061 20.899 19.000 -0.269 0.000 1.281 49 A HN 0.793 nan 8.150 nan 0.000 0.402 50 A N 0.873 123.643 122.820 -0.084 0.000 2.587 50 A HA 0.777 5.097 4.320 0.000 0.000 0.293 50 A C -0.904 176.668 177.584 -0.019 0.000 1.087 50 A CA -0.412 51.592 52.037 -0.055 0.000 0.692 50 A CB 1.253 20.214 19.000 -0.066 0.000 1.291 50 A HN 0.873 nan 8.150 nan 0.000 0.407 51 E N 0.895 121.083 120.200 -0.021 0.000 2.156 51 E HA 0.380 4.730 4.350 0.000 0.000 0.279 51 E C -0.493 176.094 176.600 -0.020 0.000 0.965 51 E CA -0.592 55.798 56.400 -0.015 0.000 0.789 51 E CB 0.688 30.380 29.700 -0.015 0.000 1.098 51 E HN 0.527 nan 8.360 nan 0.000 0.397 52 R N 3.701 124.187 120.500 -0.023 0.000 2.351 52 R HA 0.056 4.396 4.340 0.000 0.000 0.318 52 R C 0.086 176.373 176.300 -0.022 0.000 1.055 52 R CA 0.086 56.171 56.100 -0.025 0.000 0.968 52 R CB 0.494 30.773 30.300 -0.035 0.000 0.974 52 R HN 0.309 nan 8.270 nan 0.000 0.439 53 K N 3.144 123.536 120.400 -0.014 0.000 2.322 53 K HA 0.083 4.404 4.320 0.000 0.000 0.283 53 K C -0.570 176.023 176.600 -0.012 0.000 1.042 53 K CA -0.228 56.053 56.287 -0.010 0.000 0.958 53 K CB 0.622 33.121 32.500 -0.001 0.000 0.984 53 K HN 0.321 nan 8.250 nan 0.000 0.473 54 V N 2.298 122.203 119.914 -0.014 0.000 3.605 54 V HA -0.266 3.854 4.120 0.000 0.000 0.507 54 V C -0.210 175.872 176.094 -0.021 0.000 0.682 54 V CA 1.224 63.514 62.300 -0.016 0.000 2.051 54 V CB -1.643 30.173 31.823 -0.011 0.000 2.472 54 V HN 1.107 nan 8.190 nan 0.000 0.509 55 T N 1.686 116.224 114.554 -0.027 0.000 2.841 55 T HA 0.898 5.248 4.350 0.000 0.000 0.296 55 T C -0.520 174.162 174.700 -0.031 0.000 1.166 55 T CA -0.121 61.958 62.100 -0.035 0.000 1.007 55 T CB 2.357 71.192 68.868 -0.055 0.000 1.253 55 T HN 1.681 nan 8.240 nan 0.000 0.511 56 S N -1.240 114.442 115.700 -0.031 0.000 2.638 56 S HA 0.535 5.006 4.470 0.000 0.000 0.274 56 S C 0.956 175.542 174.600 -0.025 0.000 1.157 56 S CA -0.237 57.949 58.200 -0.023 0.000 0.826 56 S CB 1.314 64.505 63.200 -0.015 0.000 1.139 56 S HN 0.799 nan 8.310 nan 0.000 0.474 57 T N 2.397 116.941 114.554 -0.017 0.000 2.821 57 T HA -0.008 4.342 4.350 0.000 0.000 0.267 57 T C 1.465 176.162 174.700 -0.005 0.000 1.046 57 T CA 1.084 63.177 62.100 -0.011 0.000 1.139 57 T CB -0.245 68.621 68.868 -0.004 0.000 0.871 57 T HN 0.363 nan 8.240 nan 0.000 0.454 58 L N 0.351 121.571 121.223 -0.005 0.000 2.313 58 L HA 0.303 4.643 4.340 0.000 0.000 0.214 58 L C 0.760 177.630 176.870 -0.001 0.000 1.119 58 L CA 0.253 55.093 54.840 -0.000 0.000 0.809 58 L CB -1.280 40.779 42.059 0.000 0.000 0.933 58 L HN 0.282 nan 8.230 nan 0.000 0.449 59 L N 1.088 122.307 121.223 -0.007 0.000 2.559 59 L HA -0.009 4.331 4.340 0.000 0.000 0.274 59 L C 0.511 177.380 176.870 -0.003 0.000 1.205 59 L CA 0.188 55.024 54.840 -0.007 0.000 0.907 59 L CB 0.004 42.053 42.059 -0.016 0.000 1.153 59 L HN 0.090 nan 8.230 nan 0.000 0.490 60 E N 3.586 123.789 120.200 0.005 0.000 2.104 60 E HA 0.016 4.366 4.350 0.000 0.000 0.278 60 E C 0.504 177.111 176.600 0.012 0.000 1.127 60 E CA 0.562 56.969 56.400 0.012 0.000 0.897 60 E CB 0.721 30.430 29.700 0.016 0.000 1.043 60 E HN 0.732 nan 8.360 nan 0.000 0.410 61 Q N 3.042 122.851 119.800 0.015 0.000 2.302 61 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 61 Q C -0.003 176.018 176.000 0.034 0.000 0.936 61 Q CA 0.693 56.505 55.803 0.015 0.000 0.886 61 Q CB 0.365 29.105 28.738 0.005 0.000 0.986 61 Q HN 0.575 nan 8.270 nan 0.000 0.487 62 D N 1.005 121.432 120.400 0.045 0.000 2.387 62 D HA -0.010 4.630 4.640 0.000 0.000 0.257 62 D C -0.009 176.312 176.300 0.035 0.000 1.198 62 D CA 0.337 54.366 54.000 0.049 0.000 0.945 62 D CB -0.259 40.570 40.800 0.048 0.000 0.907 62 D HN 0.072 nan 8.370 nan 0.000 0.518 63 S N -0.706 115.000 115.700 0.011 0.000 3.610 63 S HA -0.227 4.243 4.470 0.000 0.000 0.843 63 S C -0.211 174.372 174.600 -0.028 0.000 1.377 63 S CA 0.694 58.893 58.200 -0.001 0.000 0.943 63 S CB -0.032 63.165 63.200 -0.004 0.000 0.392 63 S HN 0.299 nan 8.310 nan 0.000 0.413 64 T N 2.923 117.445 114.554 -0.054 0.000 4.096 64 T HA 0.359 4.709 4.350 0.000 0.000 0.336 64 T C 0.002 174.604 174.700 -0.162 0.000 0.820 64 T CA -0.006 61.998 62.100 -0.160 0.000 0.986 64 T CB 0.818 69.549 68.868 -0.229 0.000 1.077 64 T HN 0.744 nan 8.240 nan 0.000 0.466 65 E N 1.304 121.429 120.200 -0.126 0.000 2.601 65 E HA 0.343 4.693 4.350 0.000 0.000 0.219 65 E C 0.830 177.452 176.600 0.036 0.000 0.964 65 E CA -0.466 55.938 56.400 0.008 0.000 1.050 65 E CB 0.567 30.283 29.700 0.026 0.000 1.068 65 E HN 0.400 nan 8.360 nan 0.000 0.496 66 K N -0.133 120.193 120.400 -0.123 0.000 2.645 66 K HA 0.208 4.528 4.320 0.000 0.000 0.203 66 K C -0.463 176.089 176.600 -0.080 0.000 1.653 66 K CA -0.298 55.979 56.287 -0.017 0.000 1.138 66 K CB 0.944 33.427 32.500 -0.029 0.000 1.515 66 K HN -0.071 nan 8.250 nan 0.000 0.592 67 L N 2.237 123.280 121.223 -0.301 0.000 2.276 67 L HA 0.387 4.727 4.340 0.000 0.000 0.286 67 L C -1.224 175.398 176.870 -0.412 0.000 1.024 67 L CA -0.377 54.323 54.840 -0.234 0.000 0.826 67 L CB 0.296 42.254 42.059 -0.168 0.000 1.211 67 L HN 0.022 nan 8.230 nan 0.000 0.422 68 Y N 2.122 122.422 120.300 -0.000 0.000 2.409 68 Y HA 0.439 4.989 4.550 0.000 0.000 0.343 68 Y C 0.279 176.172 175.900 -0.011 0.000 0.973 68 Y CA -0.863 57.237 58.100 0.001 0.000 1.064 68 Y CB 1.865 40.329 38.460 0.007 0.000 1.207 68 Y HN 0.372 nan 8.280 nan 0.000 0.452 69 K N 3.541 124.020 120.400 0.132 0.000 2.276 69 K HA 0.353 4.673 4.320 0.000 0.000 0.285 69 K C -0.141 176.503 176.600 0.073 0.000 1.062 69 K CA -0.069 56.263 56.287 0.074 0.000 0.918 69 K CB 0.455 32.983 32.500 0.048 0.000 1.055 69 K HN 0.873 nan 8.250 nan 0.000 0.477 70 L N 2.747 123.997 121.223 0.044 0.000 2.286 70 L HA 0.164 4.504 4.340 0.000 0.000 0.203 70 L C 1.271 178.148 176.870 0.012 0.000 1.068 70 L CA 0.352 55.202 54.840 0.016 0.000 0.811 70 L CB -0.085 41.969 42.059 -0.008 0.000 0.989 70 L HN 0.752 nan 8.230 nan 0.000 0.467 71 N N -1.578 117.132 118.700 0.017 0.000 3.439 71 N HA 0.088 4.828 4.740 0.000 0.000 0.343 71 N C -0.429 175.098 175.510 0.030 0.000 1.597 71 N CA -0.523 52.536 53.050 0.016 0.000 0.733 71 N CB 1.710 40.197 38.487 0.000 0.000 1.973 71 N HN -0.235 nan 8.380 nan 0.000 0.646 72 D N -0.224 120.199 120.400 0.037 0.000 2.346 72 D HA 0.152 4.792 4.640 0.000 0.000 0.206 72 D C 0.100 176.432 176.300 0.052 0.000 1.001 72 D CA 1.000 55.028 54.000 0.046 0.000 0.871 72 D CB 0.393 41.228 40.800 0.058 0.000 0.943 72 D HN 0.324 nan 8.370 nan 0.000 0.518 73 K N -0.269 120.168 120.400 0.062 0.000 2.469 73 K HA 0.327 4.647 4.320 0.000 0.000 0.204 73 K C -0.083 176.573 176.600 0.094 0.000 1.047 73 K CA 0.033 56.376 56.287 0.094 0.000 1.072 73 K CB 1.881 34.464 32.500 0.139 0.000 0.863 73 K HN 0.021 nan 8.250 nan 0.000 0.530 74 I N 0.741 121.348 120.570 0.062 0.000 2.656 74 I HA 0.484 4.654 4.170 0.000 0.000 0.292 74 I C -1.064 175.089 176.117 0.060 0.000 1.144 74 I CA -1.014 60.326 61.300 0.067 0.000 1.038 74 I CB 2.216 40.235 38.000 0.031 0.000 1.244 74 I HN -0.100 nan 8.210 nan 0.000 0.420 75 A N 4.750 127.615 122.820 0.076 0.000 2.566 75 A HA 0.953 5.273 4.320 0.000 0.000 0.292 75 A C -1.229 176.389 177.584 0.057 0.000 1.112 75 A CA -0.660 51.410 52.037 0.055 0.000 0.707 75 A CB 2.189 21.207 19.000 0.030 0.000 1.302 75 A HN 0.684 nan 8.150 nan 0.000 0.409 76 V N -2.512 117.423 119.914 0.035 0.000 2.925 76 V HA 0.953 5.073 4.120 0.000 0.000 0.311 76 V C -0.129 176.003 176.094 0.063 0.000 1.104 76 V CA -0.395 61.900 62.300 -0.007 0.000 0.954 76 V CB 1.192 32.912 31.823 -0.172 0.000 1.022 76 V HN 2.089 nan 8.190 nan 0.000 0.427 77 A N 3.004 125.848 122.820 0.040 0.000 2.317 77 A HA 0.911 5.231 4.320 0.000 0.000 0.327 77 A C -0.510 177.134 177.584 0.101 0.000 1.178 77 A CA -0.693 51.368 52.037 0.040 0.000 0.817 77 A CB 1.530 20.505 19.000 -0.042 0.000 1.189 77 A HN 1.325 nan 8.150 nan 0.000 0.489 78 V N 0.736 120.720 119.914 0.117 0.000 2.667 78 V HA 0.821 4.941 4.120 0.000 0.000 0.308 78 V C 0.314 176.376 176.094 -0.053 0.000 1.048 78 V CA -0.138 62.185 62.300 0.038 0.000 0.928 78 V CB 1.687 33.597 31.823 0.146 0.000 1.004 78 V HN 1.349 nan 8.190 nan 0.000 0.444 79 A N 2.315 125.043 122.820 -0.153 0.000 2.476 79 A HA 0.927 5.247 4.320 0.000 0.000 0.280 79 A C 0.031 177.527 177.584 -0.148 0.000 1.081 79 A CA 0.270 52.235 52.037 -0.119 0.000 0.753 79 A CB 1.167 20.097 19.000 -0.116 0.000 1.248 79 A HN 1.877 nan 8.150 nan 0.000 0.424 80 G N 0.679 109.423 108.800 -0.093 0.000 2.288 80 G HA2 0.308 4.268 3.960 0.000 0.000 0.227 80 G HA3 0.308 4.268 3.960 0.000 0.000 0.227 80 G C -1.371 173.501 174.900 -0.046 0.000 1.339 80 G CA -0.887 44.166 45.100 -0.078 0.000 1.057 80 G HN 0.888 nan 8.290 nan 0.000 0.470 81 L N 2.498 123.697 121.223 -0.038 0.000 2.407 81 L HA 0.256 4.596 4.340 0.000 0.000 0.282 81 L C 2.167 179.033 176.870 -0.008 0.000 1.110 81 L CA 0.784 55.617 54.840 -0.012 0.000 0.863 81 L CB -0.320 41.736 42.059 -0.004 0.000 1.207 81 L HN 0.778 nan 8.230 nan 0.000 0.454 82 T N 2.603 117.166 114.554 0.015 0.000 2.665 82 T HA -0.251 4.099 4.350 0.000 0.000 0.268 82 T C 1.929 176.640 174.700 0.018 0.000 1.035 82 T CA 1.916 64.040 62.100 0.039 0.000 1.151 82 T CB 0.194 69.110 68.868 0.079 0.000 0.862 82 T HN 0.753 nan 8.240 nan 0.000 0.438 83 A N 1.935 124.769 122.820 0.023 0.000 1.883 83 A HA -0.195 4.125 4.320 0.000 0.000 0.217 83 A C 2.128 179.734 177.584 0.036 0.000 1.186 83 A CA 2.097 54.148 52.037 0.023 0.000 0.624 83 A CB -0.848 18.165 19.000 0.021 0.000 0.822 83 A HN 0.392 nan 8.150 nan 0.000 0.444 84 D N -0.093 120.338 120.400 0.052 0.000 2.117 84 D HA -0.039 4.601 4.640 0.000 0.000 0.197 84 D C 2.251 178.628 176.300 0.128 0.000 0.987 84 D CA 1.584 55.669 54.000 0.142 0.000 0.829 84 D CB -0.473 40.420 40.800 0.155 0.000 0.961 84 D HN 0.426 nan 8.370 nan 0.000 0.460 85 A N 1.076 123.913 122.820 0.028 0.000 1.892 85 A HA -0.276 4.044 4.320 0.000 0.000 0.218 85 A C 2.047 179.621 177.584 -0.018 0.000 1.188 85 A CA 1.829 53.879 52.037 0.021 0.000 0.631 85 A CB -0.637 18.335 19.000 -0.046 0.000 0.822 85 A HN 0.247 nan 8.150 nan 0.000 0.447 86 E N -0.811 119.326 120.200 -0.104 0.000 2.051 86 E HA -0.197 4.153 4.350 0.000 0.000 0.192 86 E C 1.892 178.456 176.600 -0.060 0.000 0.991 86 E CA 1.252 57.563 56.400 -0.148 0.000 0.799 86 E CB -0.361 29.274 29.700 -0.107 0.000 0.748 86 E HN 0.539 nan 8.360 nan 0.000 0.449 87 I N 1.243 121.821 120.570 0.013 0.000 2.151 87 I HA -0.291 3.879 4.170 0.000 0.000 0.243 87 I C 2.312 178.418 176.117 -0.018 0.000 1.080 87 I CA 1.373 62.701 61.300 0.047 0.000 1.339 87 I CB -0.519 37.581 38.000 0.167 0.000 1.039 87 I HN 0.113 nan 8.210 nan 0.000 0.409 88 L N -0.829 120.349 121.223 -0.075 0.000 2.072 88 L HA -0.160 4.181 4.340 0.000 0.000 0.205 88 L C 2.481 179.266 176.870 -0.142 0.000 1.079 88 L CA 1.108 55.851 54.840 -0.162 0.000 0.752 88 L CB -0.414 41.539 42.059 -0.177 0.000 0.906 88 L HN 0.177 nan 8.230 nan 0.000 0.436 89 I N 0.267 120.754 120.570 -0.138 0.000 2.208 89 I HA -0.340 3.830 4.170 0.000 0.000 0.245 89 I C 2.302 178.347 176.117 -0.120 0.000 1.097 89 I CA 1.627 62.809 61.300 -0.196 0.000 1.363 89 I CB -0.339 37.495 38.000 -0.277 0.000 1.051 89 I HN 0.365 nan 8.210 nan 0.000 0.413 90 N N 0.425 119.076 118.700 -0.083 0.000 2.142 90 N HA -0.205 4.535 4.740 0.000 0.000 0.186 90 N C 1.921 177.417 175.510 -0.022 0.000 1.023 90 N CA 2.124 55.151 53.050 -0.038 0.000 0.852 90 N CB -0.191 38.286 38.487 -0.017 0.000 0.998 90 N HN 0.405 nan 8.380 nan 0.000 0.424 91 T N -2.631 111.906 114.554 -0.029 0.000 2.881 91 T HA 0.037 4.388 4.350 0.000 0.000 0.270 91 T C 1.815 176.516 174.700 0.003 0.000 1.068 91 T CA 1.136 63.230 62.100 -0.010 0.000 1.131 91 T CB -0.529 68.326 68.868 -0.023 0.000 0.871 91 T HN 0.236 nan 8.240 nan 0.000 0.479 92 A N 1.996 124.796 122.820 -0.033 0.000 1.872 92 A HA 0.092 4.412 4.320 0.000 0.000 0.214 92 A C 2.591 180.178 177.584 0.004 0.000 1.187 92 A CA 1.140 53.167 52.037 -0.017 0.000 0.614 92 A CB -0.637 18.305 19.000 -0.097 0.000 0.826 92 A HN 0.535 nan 8.150 nan 0.000 0.442 93 R N -0.459 120.033 120.500 -0.014 0.000 2.117 93 R HA -0.104 4.236 4.340 0.000 0.000 0.243 93 R C 1.921 178.234 176.300 0.022 0.000 1.143 93 R CA 1.638 57.737 56.100 -0.001 0.000 0.968 93 R CB -0.506 29.796 30.300 0.003 0.000 0.863 93 R HN 0.589 nan 8.270 nan 0.000 0.444 94 I N -0.798 119.796 120.570 0.040 0.000 2.193 94 I HA -0.263 3.907 4.170 0.000 0.000 0.240 94 I C 2.506 178.687 176.117 0.107 0.000 1.084 94 I CA 1.298 62.634 61.300 0.060 0.000 1.365 94 I CB -0.428 37.604 38.000 0.055 0.000 1.064 94 I HN 0.199 nan 8.210 nan 0.000 0.410 95 H N 1.672 120.743 119.070 0.002 0.000 2.394 95 H HA -0.211 4.345 4.556 0.000 0.000 0.297 95 H C 2.048 177.405 175.328 0.047 0.000 1.113 95 H CA 1.721 57.779 56.048 0.017 0.000 1.277 95 H CB -0.212 29.538 29.762 -0.020 0.000 1.370 95 H HN 0.331 nan 8.280 nan 0.000 0.506 96 A N 0.582 123.351 122.820 -0.085 0.000 1.883 96 A HA -0.206 4.114 4.320 0.000 0.000 0.217 96 A C 2.364 179.946 177.584 -0.004 0.000 1.186 96 A CA 1.805 53.765 52.037 -0.128 0.000 0.624 96 A CB -0.411 18.543 19.000 -0.077 0.000 0.822 96 A HN 0.505 nan 8.150 nan 0.000 0.444 97 Q N 0.007 119.826 119.800 0.031 0.000 2.079 97 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 97 Q C 1.864 177.905 176.000 0.067 0.000 0.974 97 Q CA 1.366 57.199 55.803 0.050 0.000 0.840 97 Q CB -0.589 28.174 28.738 0.040 0.000 0.898 97 Q HN 0.675 nan 8.270 nan 0.000 0.430 98 N N 0.350 119.104 118.700 0.089 0.000 2.069 98 N HA -0.185 4.555 4.740 0.000 0.000 0.191 98 N C 1.743 177.309 175.510 0.093 0.000 1.031 98 N CA 1.063 54.166 53.050 0.089 0.000 0.852 98 N CB -0.625 37.946 38.487 0.141 0.000 1.018 98 N HN 0.298 nan 8.380 nan 0.000 0.423 99 Y N 1.388 121.705 120.300 0.028 0.000 2.151 99 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 99 Y C 2.341 178.304 175.900 0.105 0.000 1.166 99 Y CA 1.249 59.401 58.100 0.087 0.000 1.163 99 Y CB -0.440 37.996 38.460 -0.039 0.000 0.974 99 Y HN 0.000 nan 8.280 nan 0.000 0.511 100 L N 0.938 122.269 121.223 0.180 0.000 1.994 100 L HA -0.198 4.142 4.340 0.000 0.000 0.208 100 L C 2.452 179.328 176.870 0.010 0.000 1.071 100 L CA 2.184 57.089 54.840 0.109 0.000 0.745 100 L CB -1.062 41.054 42.059 0.095 0.000 0.892 100 L HN 0.192 nan 8.230 nan 0.000 0.431 101 K N -1.538 118.858 120.400 -0.007 0.000 2.074 101 K HA -0.199 4.121 4.320 0.000 0.000 0.209 101 K C 1.835 178.365 176.600 -0.117 0.000 1.048 101 K CA 2.143 58.403 56.287 -0.044 0.000 0.926 101 K CB -0.174 32.307 32.500 -0.032 0.000 0.713 101 K HN 0.470 nan 8.250 nan 0.000 0.444 102 T N -0.597 113.832 114.554 -0.208 0.000 2.732 102 T HA -0.090 4.260 4.350 0.000 0.000 0.261 102 T C 1.281 175.661 174.700 -0.534 0.000 1.040 102 T CA 1.279 63.126 62.100 -0.421 0.000 1.145 102 T CB -0.223 68.255 68.868 -0.649 0.000 0.866 102 T HN 0.244 nan 8.240 nan 0.000 0.427 103 Y N 0.675 120.805 120.300 -0.284 0.000 2.478 103 Y HA 0.354 4.904 4.550 0.000 0.000 0.261 103 Y C 1.299 177.114 175.900 -0.141 0.000 1.127 103 Y CA -0.732 57.208 58.100 -0.267 0.000 1.288 103 Y CB -0.022 38.136 38.460 -0.504 0.000 1.084 103 Y HN 0.087 nan 8.280 nan 0.000 0.530 104 N N 1.523 120.235 118.700 0.020 0.000 2.747 104 N HA -0.215 4.525 4.740 0.000 0.000 0.249 104 N C -0.988 174.565 175.510 0.071 0.000 1.107 104 N CA 1.104 54.175 53.050 0.035 0.000 0.707 104 N CB -1.035 37.463 38.487 0.019 0.000 1.054 104 N HN 0.547 nan 8.380 nan 0.000 0.555 105 E N -0.368 119.902 120.200 0.116 0.000 2.366 105 E HA 0.234 4.584 4.350 0.000 0.000 0.278 105 E C -1.289 175.447 176.600 0.228 0.000 0.923 105 E CA -0.840 55.648 56.400 0.147 0.000 0.761 105 E CB 1.137 30.927 29.700 0.151 0.000 1.231 105 E HN 0.024 nan 8.360 nan 0.000 0.443 106 D N 1.764 122.256 120.400 0.153 0.000 2.424 106 D HA 0.089 4.729 4.640 0.000 0.000 0.244 106 D C 0.065 176.399 176.300 0.057 0.000 1.134 106 D CA 0.069 54.137 54.000 0.114 0.000 0.881 106 D CB 0.741 41.574 40.800 0.056 0.000 1.191 106 D HN 0.370 nan 8.370 nan 0.000 0.445 107 I N 2.887 123.409 120.570 -0.080 0.000 2.662 107 I HA 0.027 4.197 4.170 0.000 0.000 0.285 107 I C -2.126 173.714 176.117 -0.462 0.000 1.161 107 I CA -1.343 59.597 61.300 -0.601 0.000 1.415 107 I CB 0.608 38.230 38.000 -0.630 0.000 1.385 107 I HN 0.031 nan 8.210 nan 0.000 0.552 108 P HA -0.043 nan 4.420 nan 0.000 0.264 108 P C 0.974 178.099 177.300 -0.291 0.000 1.193 108 P CA -0.179 62.743 63.100 -0.297 0.000 0.763 108 P CB 0.760 32.312 31.700 -0.247 0.000 0.810 109 V N 3.716 123.515 119.914 -0.191 0.000 2.277 109 V HA -0.316 3.804 4.120 0.000 0.000 0.253 109 V C 2.149 178.023 176.094 -0.367 0.000 1.067 109 V CA 2.397 64.584 62.300 -0.189 0.000 1.047 109 V CB -1.067 30.747 31.823 -0.015 0.000 0.649 109 V HN 0.701 nan 8.190 nan 0.000 0.447 110 E N -0.204 119.781 120.200 -0.359 0.000 2.110 110 E HA -0.217 4.133 4.350 0.000 0.000 0.193 110 E C 2.172 178.475 176.600 -0.496 0.000 0.988 110 E CA 1.444 57.499 56.400 -0.575 0.000 0.804 110 E CB -0.184 29.315 29.700 -0.335 0.000 0.745 110 E HN 0.634 nan 8.360 nan 0.000 0.458 111 I N 1.085 121.440 120.570 -0.359 0.000 2.226 111 I HA -0.274 3.896 4.170 0.000 0.000 0.245 111 I C 2.531 178.480 176.117 -0.281 0.000 1.100 111 I CA 0.856 61.980 61.300 -0.294 0.000 1.374 111 I CB -0.126 37.669 38.000 -0.342 0.000 1.057 111 I HN 0.277 nan 8.210 nan 0.000 0.413 112 L N -0.138 120.860 121.223 -0.376 0.000 2.056 112 L HA -0.169 4.171 4.340 0.000 0.000 0.207 112 L C 2.491 179.117 176.870 -0.407 0.000 1.078 112 L CA 1.189 55.845 54.840 -0.306 0.000 0.749 112 L CB -0.072 41.791 42.059 -0.327 0.000 0.901 112 L HN -0.026 nan 8.230 nan 0.000 0.433 113 V N 0.309 119.799 119.914 -0.707 0.000 2.343 113 V HA -0.302 3.818 4.120 0.000 0.000 0.247 113 V C 2.747 178.286 176.094 -0.924 0.000 1.051 113 V CA 2.228 63.877 62.300 -1.085 0.000 1.036 113 V CB -0.809 30.129 31.823 -1.474 0.000 0.654 113 V HN 0.519 nan 8.190 nan 0.000 0.451 114 R N 0.054 120.047 120.500 -0.844 0.000 2.081 114 R HA -0.226 4.114 4.340 0.000 0.000 0.235 114 R C 2.483 178.593 176.300 -0.317 0.000 1.131 114 R CA 1.918 57.632 56.100 -0.644 0.000 0.960 114 R CB -0.223 29.867 30.300 -0.348 0.000 0.856 114 R HN 0.353 nan 8.270 nan 0.000 0.436 115 R N 0.985 121.347 120.500 -0.230 0.000 2.073 115 R HA -0.065 4.275 4.340 0.000 0.000 0.234 115 R C 2.199 178.403 176.300 -0.162 0.000 1.134 115 R CA 1.497 57.490 56.100 -0.180 0.000 0.952 115 R CB -0.958 29.191 30.300 -0.251 0.000 0.850 115 R HN 0.349 nan 8.270 nan 0.000 0.433 116 L N -0.097 121.022 121.223 -0.173 0.000 2.046 116 L HA -0.166 4.174 4.340 0.000 0.000 0.208 116 L C 1.934 178.755 176.870 -0.081 0.000 1.077 116 L CA 1.855 56.617 54.840 -0.129 0.000 0.747 116 L CB -0.247 41.741 42.059 -0.119 0.000 0.896 116 L HN 0.275 nan 8.230 nan 0.000 0.432 117 S N -0.634 115.000 115.700 -0.109 0.000 2.428 117 S HA -0.147 4.323 4.470 0.000 0.000 0.230 117 S C 1.352 175.967 174.600 0.026 0.000 1.014 117 S CA 0.970 59.167 58.200 -0.004 0.000 0.957 117 S CB -0.212 62.986 63.200 -0.003 0.000 0.784 117 S HN 0.470 nan 8.310 nan 0.000 0.499 118 D N 1.694 122.087 120.400 -0.012 0.000 2.149 118 D HA 0.033 4.673 4.640 0.000 0.000 0.201 118 D C 1.817 178.151 176.300 0.057 0.000 0.972 118 D CA 0.625 54.640 54.000 0.025 0.000 0.835 118 D CB -0.230 40.568 40.800 -0.004 0.000 0.966 118 D HN 0.335 nan 8.370 nan 0.000 0.476 119 I N 0.882 121.472 120.570 0.034 0.000 2.179 119 I HA -0.261 3.909 4.170 0.000 0.000 0.242 119 I C 2.170 178.400 176.117 0.187 0.000 1.088 119 I CA 1.126 62.483 61.300 0.095 0.000 1.357 119 I CB -0.272 37.721 38.000 -0.013 0.000 1.051 119 I HN 0.003 nan 8.210 nan 0.000 0.409 120 K N 0.324 120.770 120.400 0.077 0.000 2.002 120 K HA -0.225 4.095 4.320 0.000 0.000 0.209 120 K C 2.196 178.918 176.600 0.204 0.000 1.048 120 K CA 1.105 57.475 56.287 0.139 0.000 0.930 120 K CB -0.312 32.234 32.500 0.077 0.000 0.714 120 K HN 0.224 nan 8.250 nan 0.000 0.438 121 Q N 0.864 120.740 119.800 0.128 0.000 2.173 121 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 121 Q C 2.003 178.023 176.000 0.033 0.000 0.989 121 Q CA 2.096 57.947 55.803 0.080 0.000 0.872 121 Q CB -0.466 28.311 28.738 0.065 0.000 0.909 121 Q HN 0.444 nan 8.270 nan 0.000 0.420 122 G N -0.470 108.379 108.800 0.083 0.000 2.459 122 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 122 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 122 G C 1.002 175.751 174.900 -0.251 0.000 1.183 122 G CA 0.943 45.993 45.100 -0.083 0.000 0.776 122 G HN 0.427 nan 8.290 nan 0.000 0.552 123 Y N 1.061 121.332 120.300 -0.047 0.000 2.569 123 Y HA -0.015 4.535 4.550 0.000 0.000 0.293 123 Y C 3.064 178.906 175.900 -0.097 0.000 1.144 123 Y CA 1.298 59.379 58.100 -0.031 0.000 1.321 123 Y CB -0.374 38.129 38.460 0.072 0.000 0.982 123 Y HN 0.133 nan 8.280 nan 0.000 0.558 124 T N -1.344 113.212 114.554 0.004 0.000 3.054 124 T HA -0.088 4.262 4.350 0.000 0.000 0.259 124 T C 1.713 176.308 174.700 -0.176 0.000 1.092 124 T CA 0.945 63.008 62.100 -0.063 0.000 1.121 124 T CB 0.100 68.949 68.868 -0.032 0.000 0.912 124 T HN 0.379 nan 8.240 nan 0.000 0.489 125 Q N 0.023 119.645 119.800 -0.297 0.000 2.245 125 Q HA 0.095 4.435 4.340 0.000 0.000 0.236 125 Q C -0.634 175.225 176.000 -0.235 0.000 0.842 125 Q CA -0.082 55.546 55.803 -0.291 0.000 0.945 125 Q CB 0.595 29.187 28.738 -0.243 0.000 1.122 125 Q HN 0.715 nan 8.270 nan 0.000 0.506 126 H N -4.649 114.381 119.070 -0.067 0.000 3.068 126 H HA 0.556 5.112 4.556 0.000 0.000 0.342 126 H C 0.157 175.413 175.328 -0.119 0.000 1.284 126 H CA -0.419 55.582 56.048 -0.078 0.000 1.181 126 H CB 0.912 30.634 29.762 -0.067 0.000 1.898 126 H HN 0.034 nan 8.280 nan 0.000 0.540 127 G N -0.187 108.668 108.800 0.093 0.000 2.231 127 G HA2 0.135 4.095 3.960 0.000 0.000 0.206 127 G HA3 0.135 4.095 3.960 0.000 0.000 0.206 127 G C 1.264 176.151 174.900 -0.021 0.000 0.996 127 G CA 0.660 45.762 45.100 0.003 0.000 0.645 127 G HN 1.970 nan 8.290 nan 0.000 0.498 128 G N -0.221 108.574 108.800 -0.009 0.000 2.233 128 G HA2 -0.232 3.728 3.960 0.000 0.000 0.270 128 G HA3 -0.232 3.728 3.960 0.000 0.000 0.270 128 G C 0.398 175.300 174.900 0.004 0.000 1.011 128 G CA 1.123 46.223 45.100 -0.000 0.000 0.762 128 G HN 1.316 nan 8.290 nan 0.000 0.511 129 L N -0.641 120.583 121.223 0.002 0.000 2.334 129 L HA 0.617 4.957 4.340 0.000 0.000 0.270 129 L C 1.314 178.224 176.870 0.067 0.000 1.018 129 L CA -1.402 53.461 54.840 0.038 0.000 0.811 129 L CB 1.211 43.309 42.059 0.064 0.000 1.271 129 L HN 0.421 nan 8.230 nan 0.000 0.443 130 R N 0.753 121.275 120.500 0.037 0.000 2.582 130 R HA 0.459 4.799 4.340 0.000 0.000 0.271 130 R C -2.642 173.643 176.300 -0.025 0.000 1.078 130 R CA -1.357 54.749 56.100 0.009 0.000 1.127 130 R CB -0.089 30.197 30.300 -0.023 0.000 1.038 130 R HN 0.221 nan 8.270 nan 0.000 0.500 131 P HA 0.082 nan 4.420 nan 0.000 0.274 131 P C -1.014 176.192 177.300 -0.156 0.000 1.256 131 P CA -0.315 62.775 63.100 -0.016 0.000 0.795 131 P CB 0.324 32.058 31.700 0.057 0.000 1.038 132 F N -0.193 119.670 119.950 -0.146 0.000 2.438 132 F HA 0.326 4.853 4.527 0.000 0.000 0.356 132 F C 1.668 177.403 175.800 -0.109 0.000 1.099 132 F CA 0.085 57.992 58.000 -0.155 0.000 1.185 132 F CB -0.068 38.817 39.000 -0.191 0.000 1.115 132 F HN 0.232 nan 8.300 nan 0.000 0.526 133 G N 3.531 112.357 108.800 0.044 0.000 3.102 133 G HA2 0.429 4.389 3.960 0.000 0.000 0.264 133 G HA3 0.429 4.389 3.960 0.000 0.000 0.264 133 G C -0.742 174.130 174.900 -0.047 0.000 0.788 133 G CA -0.045 45.058 45.100 0.005 0.000 2.029 133 G HN 0.444 nan 8.290 nan 0.000 0.608 134 V N -0.110 119.748 119.914 -0.095 0.000 3.012 134 V HA 0.626 4.746 4.120 0.000 0.000 0.307 134 V C -0.407 175.464 176.094 -0.371 0.000 1.166 134 V CA -0.814 61.311 62.300 -0.292 0.000 0.974 134 V CB 2.441 33.988 31.823 -0.460 0.000 1.040 134 V HN 0.335 nan 8.190 nan 0.000 0.428 135 S N 2.587 118.007 115.700 -0.467 0.000 2.538 135 S HA 0.824 5.294 4.470 0.000 0.000 0.288 135 S C -1.208 173.101 174.600 -0.485 0.000 1.108 135 S CA -0.371 57.624 58.200 -0.343 0.000 0.971 135 S CB 1.323 64.426 63.200 -0.163 0.000 1.041 135 S HN 0.469 nan 8.310 nan 0.000 0.483 136 F N 1.745 121.605 119.950 -0.151 0.000 2.522 136 F HA 0.619 5.146 4.527 0.000 0.000 0.324 136 F C -0.025 175.587 175.800 -0.314 0.000 1.077 136 F CA -0.914 56.876 58.000 -0.350 0.000 0.944 136 F CB 1.332 39.871 39.000 -0.768 0.000 1.175 136 F HN 0.298 nan 8.300 nan 0.000 0.468 137 I N 3.206 123.729 120.570 -0.078 0.000 2.420 137 I HA 0.239 4.409 4.170 0.000 0.000 0.282 137 I C -1.298 174.799 176.117 -0.033 0.000 1.019 137 I CA -0.694 60.605 61.300 -0.002 0.000 1.130 137 I CB 0.911 38.898 38.000 -0.022 0.000 1.262 137 I HN 0.451 nan 8.210 nan 0.000 0.454 138 Y N 4.907 125.311 120.300 0.173 0.000 2.327 138 Y HA 0.592 5.142 4.550 0.000 0.000 0.336 138 Y C 0.544 176.531 175.900 0.144 0.000 1.035 138 Y CA -0.850 57.325 58.100 0.126 0.000 1.165 138 Y CB 1.338 39.863 38.460 0.108 0.000 1.181 138 Y HN 0.551 nan 8.280 nan 0.000 0.494 139 A N 2.965 125.925 122.820 0.233 0.000 2.431 139 A HA 0.779 5.099 4.320 0.000 0.000 0.318 139 A C 0.111 177.807 177.584 0.187 0.000 1.330 139 A CA -0.076 52.070 52.037 0.181 0.000 0.804 139 A CB -0.097 18.960 19.000 0.094 0.000 1.135 139 A HN 0.887 nan 8.150 nan 0.000 0.483 140 G N -0.044 108.887 108.800 0.219 0.000 2.798 140 G HA2 0.609 4.569 3.960 0.000 0.000 0.286 140 G HA3 0.609 4.569 3.960 0.000 0.000 0.286 140 G C -1.762 173.273 174.900 0.225 0.000 1.389 140 G CA -0.633 44.583 45.100 0.194 0.000 0.894 140 G HN 0.938 nan 8.290 nan 0.000 0.488 141 Y N 0.729 121.042 120.300 0.021 0.000 2.470 141 Y HA 0.569 5.119 4.550 0.000 0.000 0.341 141 Y C -1.455 174.397 175.900 -0.080 0.000 1.021 141 Y CA -1.040 57.003 58.100 -0.095 0.000 1.025 141 Y CB 2.171 40.460 38.460 -0.285 0.000 1.266 141 Y HN 0.876 nan 8.280 nan 0.000 0.448 142 D N 1.679 121.515 120.400 -0.939 0.000 2.579 142 D HA 0.214 4.854 4.640 0.000 0.000 0.257 142 D C -0.702 175.059 176.300 -0.898 0.000 1.176 142 D CA -0.631 52.994 54.000 -0.626 0.000 0.914 142 D CB 1.113 41.759 40.800 -0.258 0.000 1.431 142 D HN 0.428 nan 8.370 nan 0.000 0.454 143 D N -0.774 119.396 120.400 -0.384 0.000 2.325 143 D HA -0.028 4.612 4.640 0.000 0.000 0.234 143 D C 0.695 176.872 176.300 -0.205 0.000 1.122 143 D CA -0.116 53.742 54.000 -0.237 0.000 0.850 143 D CB 0.013 40.783 40.800 -0.050 0.000 0.921 143 D HN 0.384 nan 8.370 nan 0.000 0.513 144 R N -0.235 120.126 120.500 -0.232 0.000 2.472 144 R HA 0.326 4.666 4.340 0.000 0.000 0.279 144 R C 0.310 176.351 176.300 -0.431 0.000 0.953 144 R CA 0.179 56.116 56.100 -0.272 0.000 1.088 144 R CB 0.618 30.797 30.300 -0.202 0.000 1.197 144 R HN 0.266 nan 8.270 nan 0.000 0.536 145 G N -0.674 107.970 108.800 -0.259 0.000 2.933 145 G HA2 0.165 4.125 3.960 0.000 0.000 0.203 145 G HA3 0.165 4.125 3.960 0.000 0.000 0.203 145 G C -1.450 173.284 174.900 -0.278 0.000 1.170 145 G CA -0.593 44.250 45.100 -0.429 0.000 0.880 145 G HN 0.056 nan 8.290 nan 0.000 0.573 146 Y N 1.666 122.082 120.300 0.193 0.000 2.526 146 Y HA 0.454 5.004 4.550 0.000 0.000 0.330 146 Y C 0.924 176.872 175.900 0.080 0.000 1.156 146 Y CA 0.638 58.856 58.100 0.196 0.000 1.419 146 Y CB 0.628 39.209 38.460 0.200 0.000 1.250 146 Y HN 0.237 nan 8.280 nan 0.000 0.540 147 Q N 2.372 122.297 119.800 0.209 0.000 2.389 147 Q HA 0.649 4.989 4.340 0.000 0.000 0.277 147 Q C -1.885 174.132 176.000 0.028 0.000 1.082 147 Q CA -1.208 54.611 55.803 0.027 0.000 0.810 147 Q CB 2.936 31.703 28.738 0.049 0.000 1.374 147 Q HN 0.497 nan 8.270 nan 0.000 0.422 148 L N 2.001 123.120 121.223 -0.173 0.000 2.406 148 L HA 0.564 4.904 4.340 0.000 0.000 0.272 148 L C -1.990 174.807 176.870 -0.122 0.000 0.980 148 L CA -0.206 54.624 54.840 -0.017 0.000 0.831 148 L CB 1.228 43.308 42.059 0.036 0.000 1.253 148 L HN 0.591 nan 8.230 nan 0.000 0.406 149 Y N 1.737 122.213 120.300 0.294 0.000 2.602 149 Y HA 0.791 5.341 4.550 0.000 0.000 0.342 149 Y C 0.110 176.326 175.900 0.526 0.000 1.029 149 Y CA -0.762 57.573 58.100 0.391 0.000 1.080 149 Y CB 2.626 41.245 38.460 0.266 0.000 1.284 149 Y HN 0.452 nan 8.280 nan 0.000 0.485 150 T N 1.429 116.437 114.554 0.757 0.000 2.952 150 T HA 0.600 4.950 4.350 0.000 0.000 0.305 150 T C -1.501 173.544 174.700 0.575 0.000 1.064 150 T CA -0.728 61.705 62.100 0.555 0.000 1.008 150 T CB 0.648 69.749 68.868 0.389 0.000 1.078 150 T HN 0.717 nan 8.240 nan 0.000 0.459 151 S N 3.325 119.321 115.700 0.493 0.000 2.549 151 S HA 0.855 5.325 4.470 0.000 0.000 0.280 151 S C -0.711 174.034 174.600 0.242 0.000 1.109 151 S CA -0.949 57.513 58.200 0.436 0.000 0.905 151 S CB 1.707 65.245 63.200 0.563 0.000 1.081 151 S HN 0.892 nan 8.310 nan 0.000 0.477 152 N N 0.013 118.821 118.700 0.179 0.000 2.761 152 N HA 0.653 5.393 4.740 0.000 0.000 0.283 152 N C -2.748 172.805 175.510 0.073 0.000 1.377 152 N CA -2.153 50.943 53.050 0.077 0.000 0.791 152 N CB 0.008 38.533 38.487 0.062 0.000 1.540 152 N HN 0.231 nan 8.380 nan 0.000 0.539 153 P HA -0.217 nan 4.420 nan 0.000 0.218 153 P C 0.955 178.303 177.300 0.079 0.000 1.146 153 P CA 1.914 65.051 63.100 0.062 0.000 0.820 153 P CB -0.003 31.722 31.700 0.043 0.000 0.778 154 S N -2.020 113.723 115.700 0.071 0.000 2.453 154 S HA 0.070 4.540 4.470 0.000 0.000 0.231 154 S C 1.731 176.383 174.600 0.086 0.000 1.005 154 S CA 1.007 59.247 58.200 0.066 0.000 0.949 154 S CB -1.231 62.004 63.200 0.058 0.000 0.774 154 S HN 0.296 nan 8.310 nan 0.000 0.510 155 G N 1.123 109.992 108.800 0.114 0.000 2.144 155 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 155 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 155 G C -0.194 174.812 174.900 0.177 0.000 0.988 155 G CA 0.033 45.213 45.100 0.133 0.000 0.659 155 G HN 0.712 nan 8.290 nan 0.000 0.522 156 N N -0.246 118.558 118.700 0.174 0.000 2.492 156 N HA 0.707 5.447 4.740 0.000 0.000 0.289 156 N C -0.328 175.357 175.510 0.292 0.000 1.133 156 N CA -0.583 52.575 53.050 0.179 0.000 0.961 156 N CB 0.879 39.425 38.487 0.097 0.000 1.186 156 N HN 0.528 nan 8.380 nan 0.000 0.493 157 Y N -1.132 119.229 120.300 0.102 0.000 2.571 157 Y HA 0.605 5.155 4.550 0.000 0.000 0.341 157 Y C -1.119 174.867 175.900 0.143 0.000 1.076 157 Y CA -0.894 57.302 58.100 0.159 0.000 1.029 157 Y CB 1.296 39.822 38.460 0.109 0.000 1.308 157 Y HN 0.476 nan 8.280 nan 0.000 0.461 158 T N -0.613 114.077 114.554 0.226 0.000 2.816 158 T HA 0.779 5.129 4.350 0.000 0.000 0.299 158 T C -0.356 174.347 174.700 0.004 0.000 1.230 158 T CA -0.495 61.581 62.100 -0.040 0.000 1.007 158 T CB 1.292 70.034 68.868 -0.210 0.000 1.289 158 T HN 1.357 nan 8.240 nan 0.000 0.508 159 G N -0.674 107.902 108.800 -0.373 0.000 2.412 159 G HA2 0.629 4.589 3.960 0.000 0.000 0.318 159 G HA3 0.629 4.589 3.960 0.000 0.000 0.318 159 G C -1.774 172.659 174.900 -0.779 0.000 1.146 159 G CA -0.961 43.836 45.100 -0.506 0.000 0.882 159 G HN 0.688 nan 8.290 nan 0.000 0.501 160 W N -0.468 120.714 121.300 -0.196 0.000 3.075 160 W HA 0.512 5.172 4.660 0.000 0.000 0.334 160 W C 0.831 177.240 176.519 -0.183 0.000 1.243 160 W CA -0.864 56.388 57.345 -0.155 0.000 1.170 160 W CB 2.161 31.548 29.460 -0.121 0.000 1.452 160 W HN 0.465 nan 8.180 nan 0.000 0.572 161 K N 0.978 121.405 120.400 0.045 0.000 2.244 161 K HA 0.515 4.835 4.320 0.000 0.000 0.200 161 K C 0.292 176.679 176.600 -0.355 0.000 1.052 161 K CA 0.613 56.797 56.287 -0.171 0.000 0.980 161 K CB 0.602 32.931 32.500 -0.284 0.000 0.838 161 K HN 0.305 nan 8.250 nan 0.000 0.481 162 A N 1.157 123.794 122.820 -0.305 0.000 2.520 162 A HA 0.664 4.984 4.320 0.000 0.000 0.298 162 A C -1.525 175.936 177.584 -0.205 0.000 1.051 162 A CA -0.556 51.303 52.037 -0.297 0.000 0.690 162 A CB 1.716 20.445 19.000 -0.452 0.000 1.281 162 A HN 0.037 nan 8.150 nan 0.000 0.402 163 I N 0.789 121.202 120.570 -0.261 0.000 2.842 163 I HA 0.608 4.778 4.170 0.000 0.000 0.296 163 I C -0.721 175.194 176.117 -0.336 0.000 1.538 163 I CA 0.071 61.093 61.300 -0.464 0.000 0.994 163 I CB 2.309 39.779 38.000 -0.883 0.000 1.372 163 I HN 1.170 nan 8.210 nan 0.000 0.478 164 S N 4.843 120.335 115.700 -0.348 0.000 2.595 164 S HA 0.970 5.440 4.470 0.000 0.000 0.281 164 S C -0.837 173.624 174.600 -0.231 0.000 1.117 164 S CA -0.531 57.530 58.200 -0.232 0.000 0.873 164 S CB 2.200 65.297 63.200 -0.172 0.000 1.108 164 S HN 1.052 nan 8.310 nan 0.000 0.477 165 V N -1.837 117.976 119.914 -0.168 0.000 3.159 165 V HA 1.037 5.157 4.120 0.000 0.000 0.308 165 V C 0.590 176.615 176.094 -0.115 0.000 1.190 165 V CA 0.071 62.284 62.300 -0.146 0.000 1.037 165 V CB 0.672 32.415 31.823 -0.134 0.000 1.060 165 V HN 2.345 nan 8.190 nan 0.000 0.437 166 G N 0.777 109.512 108.800 -0.108 0.000 2.443 166 G HA2 0.408 4.369 3.960 0.000 0.000 0.209 166 G HA3 0.408 4.369 3.960 0.000 0.000 0.209 166 G C 0.160 175.004 174.900 -0.094 0.000 1.176 166 G CA -0.068 44.977 45.100 -0.092 0.000 1.074 166 G HN 2.368 nan 8.290 nan 0.000 0.577 167 A N -0.228 122.549 122.820 -0.073 0.000 2.322 167 A HA 0.621 4.941 4.320 0.000 0.000 0.269 167 A C 1.013 178.561 177.584 -0.059 0.000 1.094 167 A CA 0.881 52.879 52.037 -0.066 0.000 0.807 167 A CB -0.003 18.979 19.000 -0.030 0.000 1.047 167 A HN 1.889 nan 8.150 nan 0.000 0.487 168 N N 0.234 118.902 118.700 -0.054 0.000 2.727 168 N HA -0.185 4.555 4.740 0.000 0.000 0.249 168 N C 1.019 176.494 175.510 -0.058 0.000 1.048 168 N CA 1.381 54.404 53.050 -0.045 0.000 0.714 168 N CB -1.735 36.733 38.487 -0.031 0.000 0.959 168 N HN 1.006 nan 8.380 nan 0.000 0.544 169 T N -4.796 109.713 114.554 -0.074 0.000 2.857 169 T HA -0.077 4.274 4.350 0.000 0.000 0.266 169 T C 1.847 176.498 174.700 -0.082 0.000 1.048 169 T CA 1.432 63.476 62.100 -0.093 0.000 1.139 169 T CB -0.101 68.698 68.868 -0.115 0.000 0.874 169 T HN 0.247 nan 8.240 nan 0.000 0.455 170 S N 1.547 117.210 115.700 -0.062 0.000 2.370 170 S HA -0.046 4.424 4.470 0.000 0.000 0.226 170 S C 2.428 177.006 174.600 -0.038 0.000 1.033 170 S CA 1.421 59.593 58.200 -0.046 0.000 1.011 170 S CB -0.956 62.225 63.200 -0.032 0.000 0.852 170 S HN 0.737 nan 8.310 nan 0.000 0.457 171 A N 1.204 124.003 122.820 -0.034 0.000 1.873 171 A HA 0.260 4.580 4.320 0.000 0.000 0.215 171 A C 2.469 180.035 177.584 -0.030 0.000 1.186 171 A CA 1.780 53.801 52.037 -0.025 0.000 0.616 171 A CB -1.385 17.602 19.000 -0.021 0.000 0.823 171 A HN 0.739 nan 8.150 nan 0.000 0.442 172 A N -1.264 121.530 122.820 -0.044 0.000 1.902 172 A HA -0.181 4.139 4.320 0.000 0.000 0.217 172 A C 2.150 179.698 177.584 -0.060 0.000 1.181 172 A CA 2.087 54.093 52.037 -0.051 0.000 0.623 172 A CB -0.496 18.463 19.000 -0.068 0.000 0.818 172 A HN 0.478 nan 8.150 nan 0.000 0.443 173 Q N -0.476 119.278 119.800 -0.076 0.000 2.050 173 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 173 Q C 2.166 178.144 176.000 -0.037 0.000 0.980 173 Q CA 2.369 58.122 55.803 -0.083 0.000 0.840 173 Q CB -0.925 27.753 28.738 -0.101 0.000 0.898 173 Q HN 0.612 nan 8.270 nan 0.000 0.424 174 T N 0.801 115.341 114.554 -0.023 0.000 2.684 174 T HA -0.125 4.226 4.350 0.000 0.000 0.267 174 T C 1.712 176.416 174.700 0.006 0.000 1.036 174 T CA 1.382 63.480 62.100 -0.003 0.000 1.148 174 T CB -0.319 68.548 68.868 -0.002 0.000 0.863 174 T HN 0.225 nan 8.240 nan 0.000 0.436 175 L N 0.330 121.553 121.223 0.001 0.000 2.079 175 L HA -0.077 4.263 4.340 0.000 0.000 0.210 175 L C 2.458 179.343 176.870 0.024 0.000 1.081 175 L CA 1.133 55.980 54.840 0.011 0.000 0.752 175 L CB -0.652 41.409 42.059 0.004 0.000 0.896 175 L HN 0.275 nan 8.230 nan 0.000 0.433 176 L N -0.777 120.455 121.223 0.014 0.000 2.044 176 L HA -0.199 4.141 4.340 0.000 0.000 0.205 176 L C 2.577 179.492 176.870 0.075 0.000 1.075 176 L CA 1.101 55.960 54.840 0.031 0.000 0.747 176 L CB -0.456 41.586 42.059 -0.028 0.000 0.903 176 L HN 0.293 nan 8.230 nan 0.000 0.435 177 Q N -0.364 119.466 119.800 0.050 0.000 2.439 177 Q HA -0.165 4.175 4.340 0.000 0.000 0.211 177 Q C 2.115 178.163 176.000 0.081 0.000 0.978 177 Q CA 1.034 56.882 55.803 0.075 0.000 0.897 177 Q CB 0.149 28.917 28.738 0.050 0.000 0.956 177 Q HN 0.496 nan 8.270 nan 0.000 0.483 178 M N -0.857 118.782 119.600 0.066 0.000 2.447 178 M HA -0.024 4.456 4.480 0.000 0.000 0.266 178 M C 0.305 176.640 176.300 0.058 0.000 1.120 178 M CA 0.865 56.196 55.300 0.052 0.000 1.166 178 M CB 0.762 33.383 32.600 0.035 0.000 1.349 178 M HN 0.055 nan 8.290 nan 0.000 0.463 179 D N -1.095 119.351 120.400 0.076 0.000 2.469 179 D HA 0.059 4.699 4.640 0.000 0.000 0.215 179 D C -0.689 175.668 176.300 0.096 0.000 1.154 179 D CA -0.028 54.013 54.000 0.067 0.000 0.832 179 D CB 0.436 41.268 40.800 0.053 0.000 1.008 179 D HN 0.195 nan 8.370 nan 0.000 0.506 180 Y N 3.417 123.726 120.300 0.015 0.000 2.335 180 Y HA 0.196 4.746 4.550 0.000 0.000 0.331 180 Y C -0.020 175.891 175.900 0.018 0.000 1.094 180 Y CA -0.652 57.459 58.100 0.018 0.000 1.253 180 Y CB 0.535 39.009 38.460 0.023 0.000 1.203 180 Y HN -0.223 nan 8.280 nan 0.000 0.508 181 K N 3.776 123.721 120.400 -0.758 0.000 2.397 181 K HA 0.375 4.695 4.320 0.000 0.000 0.253 181 K C -0.402 175.718 176.600 -0.800 0.000 0.932 181 K CA -0.836 55.094 56.287 -0.595 0.000 0.795 181 K CB 2.019 34.362 32.500 -0.262 0.000 1.159 181 K HN 0.422 nan 8.250 nan 0.000 0.424 182 D N 2.178 122.266 120.400 -0.520 0.000 2.133 182 D HA -0.246 4.394 4.640 0.000 0.000 0.192 182 D C 0.761 176.959 176.300 -0.170 0.000 1.001 182 D CA 2.322 56.157 54.000 -0.274 0.000 0.844 182 D CB -0.291 40.460 40.800 -0.081 0.000 0.944 182 D HN 0.885 nan 8.370 nan 0.000 0.447 183 D N -0.707 119.609 120.400 -0.140 0.000 2.358 183 D HA -0.068 4.572 4.640 0.000 0.000 0.241 183 D C 0.625 176.876 176.300 -0.081 0.000 1.094 183 D CA 0.014 53.967 54.000 -0.079 0.000 0.907 183 D CB -0.482 40.283 40.800 -0.057 0.000 0.893 183 D HN 0.181 nan 8.370 nan 0.000 0.528 184 M N 0.334 119.856 119.600 -0.130 0.000 2.245 184 M HA 0.026 4.506 4.480 0.000 0.000 0.312 184 M C 0.725 177.009 176.300 -0.026 0.000 1.070 184 M CA 0.446 55.697 55.300 -0.082 0.000 1.162 184 M CB 0.683 33.230 32.600 -0.087 0.000 1.448 184 M HN -0.044 nan 8.290 nan 0.000 0.446 185 K N 1.138 121.533 120.400 -0.008 0.000 2.295 185 K HA 0.315 4.635 4.320 0.000 0.000 0.239 185 K C 0.421 177.030 176.600 0.015 0.000 0.991 185 K CA -0.448 55.840 56.287 0.001 0.000 0.845 185 K CB 1.763 34.266 32.500 0.006 0.000 1.197 185 K HN 0.524 nan 8.250 nan 0.000 0.441 186 V N 2.285 122.204 119.914 0.010 0.000 2.250 186 V HA -0.325 3.795 4.120 0.000 0.000 0.250 186 V C 1.314 177.450 176.094 0.071 0.000 1.060 186 V CA 2.592 64.910 62.300 0.030 0.000 1.030 186 V CB -0.510 31.332 31.823 0.032 0.000 0.643 186 V HN 0.769 nan 8.190 nan 0.000 0.445 187 D N -0.371 120.071 120.400 0.069 0.000 2.178 187 D HA -0.151 4.489 4.640 0.000 0.000 0.201 187 D C 1.803 178.143 176.300 0.067 0.000 0.980 187 D CA 1.195 55.242 54.000 0.079 0.000 0.842 187 D CB -0.319 40.517 40.800 0.059 0.000 0.948 187 D HN 0.466 nan 8.370 nan 0.000 0.472 188 D N 0.416 120.847 120.400 0.051 0.000 2.084 188 D HA -0.104 4.536 4.640 0.000 0.000 0.194 188 D C 2.137 178.479 176.300 0.069 0.000 0.990 188 D CA 1.449 55.476 54.000 0.045 0.000 0.826 188 D CB -0.557 40.258 40.800 0.024 0.000 0.971 188 D HN 0.188 nan 8.370 nan 0.000 0.453 189 A N 0.848 123.718 122.820 0.083 0.000 1.908 189 A HA -0.165 4.155 4.320 0.000 0.000 0.218 189 A C 2.401 180.058 177.584 0.122 0.000 1.181 189 A CA 1.027 53.127 52.037 0.105 0.000 0.627 189 A CB -0.828 18.226 19.000 0.091 0.000 0.818 189 A HN 0.215 nan 8.150 nan 0.000 0.445 190 I N -0.855 119.807 120.570 0.152 0.000 2.208 190 I HA -0.290 3.880 4.170 0.000 0.000 0.245 190 I C 2.609 178.827 176.117 0.168 0.000 1.097 190 I CA 1.977 63.426 61.300 0.248 0.000 1.363 190 I CB -0.351 37.780 38.000 0.220 0.000 1.051 190 I HN 0.531 nan 8.210 nan 0.000 0.413 191 E N 1.133 121.390 120.200 0.095 0.000 2.028 191 E HA -0.218 4.132 4.350 0.000 0.000 0.190 191 E C 2.392 179.031 176.600 0.065 0.000 0.984 191 E CA 0.842 57.276 56.400 0.057 0.000 0.800 191 E CB -0.033 29.691 29.700 0.040 0.000 0.758 191 E HN 0.392 nan 8.360 nan 0.000 0.448 192 L N 0.479 121.746 121.223 0.073 0.000 2.043 192 L HA -0.267 4.073 4.340 0.000 0.000 0.212 192 L C 2.397 179.308 176.870 0.070 0.000 1.075 192 L CA 1.553 56.435 54.840 0.071 0.000 0.752 192 L CB -0.380 41.734 42.059 0.092 0.000 0.891 192 L HN 0.243 nan 8.230 nan 0.000 0.432 193 A N 0.105 122.981 122.820 0.094 0.000 1.841 193 A HA -0.255 4.065 4.320 0.000 0.000 0.216 193 A C 2.128 179.776 177.584 0.107 0.000 1.199 193 A CA 1.993 54.089 52.037 0.098 0.000 0.621 193 A CB -1.035 18.059 19.000 0.156 0.000 0.835 193 A HN 0.466 nan 8.150 nan 0.000 0.445 194 L N -0.659 120.645 121.223 0.135 0.000 2.013 194 L HA -0.267 4.073 4.340 0.000 0.000 0.212 194 L C 2.690 179.586 176.870 0.043 0.000 1.073 194 L CA 1.809 56.696 54.840 0.079 0.000 0.753 194 L CB -0.613 41.451 42.059 0.009 0.000 0.890 194 L HN 0.358 nan 8.230 nan 0.000 0.432 195 K N -0.387 120.035 120.400 0.037 0.000 2.032 195 K HA -0.129 4.191 4.320 0.000 0.000 0.209 195 K C 2.060 178.673 176.600 0.022 0.000 1.048 195 K CA 1.879 58.181 56.287 0.025 0.000 0.927 195 K CB -0.915 31.600 32.500 0.025 0.000 0.712 195 K HN 0.343 nan 8.250 nan 0.000 0.441 196 T N 2.789 117.357 114.554 0.024 0.000 2.684 196 T HA -0.127 4.223 4.350 0.000 0.000 0.267 196 T C 2.140 176.843 174.700 0.005 0.000 1.036 196 T CA 1.201 63.307 62.100 0.011 0.000 1.148 196 T CB -0.325 68.544 68.868 0.003 0.000 0.863 196 T HN 0.095 nan 8.240 nan 0.000 0.436 197 L N 0.639 121.869 121.223 0.012 0.000 1.989 197 L HA -0.141 4.199 4.340 0.000 0.000 0.211 197 L C 2.903 179.776 176.870 0.006 0.000 1.071 197 L CA 1.186 56.030 54.840 0.007 0.000 0.749 197 L CB -0.700 41.372 42.059 0.022 0.000 0.890 197 L HN 0.241 nan 8.230 nan 0.000 0.431 198 S N -0.679 115.028 115.700 0.012 0.000 2.423 198 S HA -0.234 4.236 4.470 0.000 0.000 0.238 198 S C 1.818 176.421 174.600 0.005 0.000 1.028 198 S CA 1.566 59.771 58.200 0.009 0.000 1.000 198 S CB -0.095 63.111 63.200 0.011 0.000 0.797 198 S HN 0.355 nan 8.310 nan 0.000 0.487 199 K N 0.101 120.504 120.400 0.004 0.000 2.334 199 K HA 0.071 4.391 4.320 0.000 0.000 0.195 199 K C 1.084 177.682 176.600 -0.002 0.000 1.045 199 K CA 0.636 56.924 56.287 0.002 0.000 1.004 199 K CB 0.383 32.885 32.500 0.003 0.000 0.837 199 K HN 0.479 nan 8.250 nan 0.000 0.510 203 D N 0.787 121.185 120.400 -0.003 0.000 2.349 203 D HA 0.119 4.759 4.640 0.000 0.000 0.215 203 D C 1.391 177.689 176.300 -0.003 0.000 1.016 203 D CA 0.517 54.516 54.000 -0.001 0.000 0.870 203 D CB 0.597 41.398 40.800 0.002 0.000 0.917 203 D HN 0.318 nan 8.370 nan 0.000 0.524 204 S N 0.319 116.015 115.700 -0.005 0.000 2.349 204 S HA 0.146 4.616 4.470 0.000 0.000 0.167 204 S C 0.473 175.070 174.600 -0.005 0.000 1.027 204 S CA -0.031 58.165 58.200 -0.007 0.000 1.284 204 S CB 0.520 63.713 63.200 -0.012 0.000 0.774 204 S HN 0.069 nan 8.310 nan 0.000 0.448 205 L N 2.893 124.120 121.223 0.007 0.000 2.492 205 L HA 0.406 4.746 4.340 0.000 0.000 0.258 205 L C -0.597 176.284 176.870 0.019 0.000 1.028 205 L CA -0.062 54.783 54.840 0.007 0.000 0.900 205 L CB 0.673 42.739 42.059 0.011 0.000 1.191 205 L HN 0.419 nan 8.230 nan 0.000 0.459 206 T N -0.528 114.029 114.554 0.006 0.000 2.918 206 T HA 0.236 4.586 4.350 0.000 0.000 0.283 206 T C 1.197 175.898 174.700 0.001 0.000 1.001 206 T CA 0.007 62.124 62.100 0.028 0.000 1.041 206 T CB 0.727 69.580 68.868 -0.026 0.000 1.028 206 T HN 0.476 nan 8.240 nan 0.000 0.511 207 Y N 1.193 121.490 120.300 -0.004 0.000 2.224 207 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 207 Y C 1.905 177.812 175.900 0.011 0.000 1.146 207 Y CA 1.502 59.602 58.100 0.001 0.000 1.182 207 Y CB -1.134 37.327 38.460 0.002 0.000 0.983 207 Y HN 0.692 nan 8.280 nan 0.000 0.524 208 D N 0.895 120.585 120.400 -1.184 0.000 2.384 208 D HA -0.191 4.449 4.640 0.000 0.000 0.222 208 D C 1.050 177.163 176.300 -0.310 0.000 0.976 208 D CA 0.876 54.403 54.000 -0.788 0.000 0.915 208 D CB -0.380 39.951 40.800 -0.782 0.000 0.896 208 D HN 0.531 nan 8.370 nan 0.000 0.523 209 R N -0.398 119.976 120.500 -0.210 0.000 2.577 209 R HA 0.414 4.754 4.340 0.000 0.000 0.344 209 R C -0.126 176.144 176.300 -0.051 0.000 1.037 209 R CA -0.194 55.843 56.100 -0.105 0.000 1.102 209 R CB 0.836 31.086 30.300 -0.083 0.000 1.313 209 R HN 0.111 nan 8.270 nan 0.000 0.561 210 L N 0.069 121.273 121.223 -0.032 0.000 2.350 210 L HA 0.501 4.841 4.340 0.000 0.000 0.260 210 L C -0.504 176.396 176.870 0.050 0.000 1.015 210 L CA -0.874 53.981 54.840 0.026 0.000 0.821 210 L CB 2.574 44.673 42.059 0.067 0.000 1.370 210 L HN -0.020 nan 8.230 nan 0.000 0.416 211 E N 1.188 121.423 120.200 0.059 0.000 2.256 211 E HA 0.518 4.868 4.350 0.000 0.000 0.268 211 E C -1.815 174.820 176.600 0.058 0.000 0.877 211 E CA -0.524 55.901 56.400 0.042 0.000 0.757 211 E CB 3.129 32.809 29.700 -0.034 0.000 1.183 211 E HN 0.217 nan 8.360 nan 0.000 0.418 212 F N 1.374 121.215 119.950 -0.182 0.000 2.578 212 F HA 0.695 5.222 4.527 0.000 0.000 0.311 212 F C -1.034 174.497 175.800 -0.449 0.000 1.094 212 F CA -0.389 57.356 58.000 -0.425 0.000 0.923 212 F CB 1.978 40.526 39.000 -0.754 0.000 1.230 212 F HN 0.546 nan 8.300 nan 0.000 0.450 213 A N 1.859 124.298 122.820 -0.635 0.000 2.574 213 A HA 0.774 5.094 4.320 0.000 0.000 0.297 213 A C -1.158 176.295 177.584 -0.219 0.000 1.062 213 A CA -0.422 51.474 52.037 -0.234 0.000 0.686 213 A CB 1.570 20.490 19.000 -0.134 0.000 1.285 213 A HN 0.807 nan 8.150 nan 0.000 0.403 214 T N -1.198 113.408 114.554 0.086 0.000 2.912 214 T HA 0.674 5.024 4.350 0.000 0.000 0.299 214 T C -1.081 173.669 174.700 0.084 0.000 1.052 214 T CA -0.399 61.761 62.100 0.101 0.000 0.996 214 T CB 1.087 70.126 68.868 0.284 0.000 1.070 214 T HN 0.436 nan 8.240 nan 0.000 0.465 215 I N 2.595 123.219 120.570 0.090 0.000 2.428 215 I HA 0.480 4.650 4.170 0.000 0.000 0.279 215 I C 0.672 176.920 176.117 0.218 0.000 1.040 215 I CA -0.304 61.085 61.300 0.147 0.000 1.171 215 I CB 0.704 38.840 38.000 0.226 0.000 1.312 215 I HN 0.592 nan 8.210 nan 0.000 0.470 216 R N 2.536 123.151 120.500 0.190 0.000 3.287 216 R HA 0.832 5.172 4.340 0.000 0.000 0.221 216 R C 0.705 177.125 176.300 0.201 0.000 1.684 216 R CA -0.272 55.942 56.100 0.189 0.000 0.976 216 R CB 0.792 31.182 30.300 0.150 0.000 2.102 216 R HN 0.454 nan 8.270 nan 0.000 0.541 217 A N -0.119 122.712 122.820 0.019 0.000 1.964 217 A HA 0.056 4.376 4.320 0.000 0.000 0.198 217 A C 1.143 178.727 177.584 0.001 0.000 1.599 217 A CA 0.221 52.266 52.037 0.014 0.000 0.968 217 A CB -0.330 18.680 19.000 0.016 0.000 1.029 217 A HN 0.739 nan 8.150 nan 0.000 0.508 218 N N 0.428 119.124 118.700 -0.008 0.000 2.523 218 N HA 0.012 4.752 4.740 0.000 0.000 0.208 218 N C 0.572 176.067 175.510 -0.025 0.000 1.313 218 N CA 0.795 53.835 53.050 -0.016 0.000 0.853 218 N CB -0.129 38.344 38.487 -0.022 0.000 1.090 218 N HN 0.582 nan 8.380 nan 0.000 0.463 219 E N -0.536 119.652 120.200 -0.021 0.000 3.228 219 E HA -0.355 3.995 4.350 0.000 0.000 0.299 219 E C -1.176 175.398 176.600 -0.043 0.000 1.446 219 E CA 1.578 57.960 56.400 -0.031 0.000 1.835 219 E CB -0.640 29.062 29.700 0.003 0.000 1.933 219 E HN 0.358 nan 8.360 nan 0.000 0.511 220 Y N 0.245 120.543 120.300 -0.004 0.000 2.452 220 Y HA 0.275 4.825 4.550 0.000 0.000 0.323 220 Y C -1.534 174.408 175.900 0.069 0.000 1.244 220 Y CA -0.712 57.406 58.100 0.030 0.000 1.158 220 Y CB 0.915 39.390 38.460 0.024 0.000 1.332 220 Y HN 0.381 nan 8.280 nan 0.000 0.456 221 Q N 5.444 124.929 119.800 -0.525 0.000 2.256 221 Q HA 0.397 4.737 4.340 0.000 0.000 0.257 221 Q C -1.349 174.126 176.000 -0.875 0.000 0.936 221 Q CA -0.951 54.580 55.803 -0.454 0.000 0.903 221 Q CB 2.227 30.843 28.738 -0.205 0.000 1.263 221 Q HN 0.520 nan 8.270 nan 0.000 0.440 222 K N 3.778 123.925 120.400 -0.423 0.000 2.613 222 K HA 0.382 4.702 4.320 0.000 0.000 0.248 222 K C -1.343 175.343 176.600 0.143 0.000 0.959 222 K CA -0.348 55.799 56.287 -0.233 0.000 0.855 222 K CB 0.909 33.350 32.500 -0.098 0.000 1.143 222 K HN 0.597 nan 8.250 nan 0.000 0.437 223 I N 5.951 126.595 120.570 0.123 0.000 2.297 223 I HA 0.226 4.396 4.170 0.000 0.000 0.291 223 I C -0.003 176.324 176.117 0.351 0.000 1.033 223 I CA -0.730 60.702 61.300 0.220 0.000 1.253 223 I CB 0.491 38.537 38.000 0.077 0.000 1.396 223 I HN 0.497 nan 8.210 nan 0.000 0.476 224 F N 5.748 125.749 119.950 0.085 0.000 2.563 224 F HA 0.085 4.612 4.527 0.000 0.000 0.363 224 F C 1.026 176.872 175.800 0.077 0.000 1.123 224 F CA -0.379 57.681 58.000 0.101 0.000 1.307 224 F CB 0.453 39.547 39.000 0.155 0.000 1.115 224 F HN 0.396 nan 8.300 nan 0.000 0.592 225 K N 3.747 124.276 120.400 0.214 0.000 2.090 225 K HA 0.202 4.522 4.320 0.000 0.000 0.249 225 K C -1.834 174.864 176.600 0.162 0.000 0.995 225 K CA -1.545 54.827 56.287 0.141 0.000 0.914 225 K CB 0.661 33.206 32.500 0.075 0.000 1.057 225 K HN 0.182 nan 8.250 nan 0.000 0.462 226 P HA -0.264 nan 4.420 nan 0.000 0.215 226 P C 1.214 178.588 177.300 0.124 0.000 1.163 226 P CA 1.444 64.684 63.100 0.235 0.000 0.894 226 P CB 0.241 32.092 31.700 0.252 0.000 0.791 227 Q N -0.007 119.806 119.800 0.023 0.000 2.291 227 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 227 Q C 1.794 177.764 176.000 -0.052 0.000 0.976 227 Q CA 1.636 57.393 55.803 -0.078 0.000 0.875 227 Q CB -0.678 28.025 28.738 -0.058 0.000 0.927 227 Q HN 0.359 nan 8.270 nan 0.000 0.450 228 E N -0.468 119.744 120.200 0.019 0.000 2.051 228 E HA -0.078 4.272 4.350 0.000 0.000 0.189 228 E C 1.971 178.637 176.600 0.111 0.000 0.979 228 E CA 1.090 57.506 56.400 0.027 0.000 0.803 228 E CB -0.105 29.590 29.700 -0.008 0.000 0.761 228 E HN 0.413 nan 8.360 nan 0.000 0.451 229 I N 1.587 122.267 120.570 0.184 0.000 2.286 229 I HA -0.269 3.901 4.170 0.000 0.000 0.248 229 I C 2.625 178.771 176.117 0.048 0.000 1.115 229 I CA 1.096 62.477 61.300 0.135 0.000 1.392 229 I CB -0.204 37.904 38.000 0.180 0.000 1.065 229 I HN 0.031 nan 8.210 nan 0.000 0.418 230 K N 0.904 121.298 120.400 -0.010 0.000 2.057 230 K HA -0.218 4.102 4.320 0.000 0.000 0.207 230 K C 1.618 178.156 176.600 -0.103 0.000 1.049 230 K CA 1.861 58.055 56.287 -0.155 0.000 0.931 230 K CB 0.013 32.198 32.500 -0.525 0.000 0.714 230 K HN 0.239 nan 8.250 nan 0.000 0.440 231 D N 0.873 121.224 120.400 -0.082 0.000 2.077 231 D HA -0.188 4.452 4.640 0.000 0.000 0.193 231 D C 1.842 178.116 176.300 -0.044 0.000 0.989 231 D CA 1.064 55.027 54.000 -0.061 0.000 0.831 231 D CB -0.466 40.302 40.800 -0.053 0.000 0.979 231 D HN 0.196 nan 8.370 nan 0.000 0.449 232 I N 0.555 121.106 120.570 -0.032 0.000 2.300 232 I HA -0.249 3.921 4.170 0.000 0.000 0.252 232 I C 1.960 178.031 176.117 -0.076 0.000 1.119 232 I CA 0.933 62.204 61.300 -0.048 0.000 1.384 232 I CB -0.164 37.801 38.000 -0.058 0.000 1.062 232 I HN -0.064 nan 8.210 nan 0.000 0.426 233 L N -0.512 120.670 121.223 -0.069 0.000 2.056 233 L HA -0.133 4.207 4.340 0.000 0.000 0.207 233 L C 2.485 179.337 176.870 -0.031 0.000 1.078 233 L CA 1.638 56.448 54.840 -0.050 0.000 0.749 233 L CB -0.653 41.403 42.059 -0.006 0.000 0.901 233 L HN 0.140 nan 8.230 nan 0.000 0.433 234 V N -0.374 119.522 119.914 -0.030 0.000 2.358 234 V HA -0.250 3.870 4.120 0.000 0.000 0.246 234 V C 2.602 178.683 176.094 -0.022 0.000 1.047 234 V CA 1.438 63.723 62.300 -0.024 0.000 1.035 234 V CB -0.698 31.107 31.823 -0.031 0.000 0.658 234 V HN 0.395 nan 8.190 nan 0.000 0.452 235 K N 0.884 121.269 120.400 -0.026 0.000 2.026 235 K HA -0.135 4.185 4.320 0.000 0.000 0.208 235 K C 2.158 178.749 176.600 -0.016 0.000 1.048 235 K CA 1.964 58.239 56.287 -0.019 0.000 0.929 235 K CB -1.677 30.812 32.500 -0.018 0.000 0.713 235 K HN 0.683 nan 8.250 nan 0.000 0.439 236 T N -1.392 113.148 114.554 -0.022 0.000 3.139 236 T HA 0.073 4.423 4.350 0.000 0.000 0.267 236 T C 1.122 175.816 174.700 -0.009 0.000 1.164 236 T CA 0.779 62.870 62.100 -0.016 0.000 1.075 236 T CB -0.638 68.214 68.868 -0.026 0.000 0.904 236 T HN 0.430 nan 8.240 nan 0.000 0.540 237 G N 1.119 109.913 108.800 -0.010 0.000 2.303 237 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 237 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 237 G C 0.347 175.245 174.900 -0.003 0.000 1.106 237 G CA 0.124 45.221 45.100 -0.005 0.000 0.900 237 G HN 0.620 nan 8.290 nan 0.000 0.495 238 I N -0.438 120.130 120.570 -0.004 0.000 4.439 238 I HA 0.062 4.232 4.170 0.000 0.000 0.331 238 I C 1.354 177.475 176.117 0.006 0.000 1.345 238 I CA 0.342 61.643 61.300 0.001 0.000 1.193 238 I CB -0.222 37.778 38.000 0.000 0.000 1.221 238 I HN 0.295 nan 8.210 nan 0.000 0.429 239 T N 0.000 114.555 114.554 0.001 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.102 62.100 0.003 0.000 1.349 239 T CB 0.000 68.870 68.868 0.003 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658