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 2hhf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSSFKAADL QLEMTXXXXX XXXXXXXXXX XXTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLXLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL XVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GAYFPGGSVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVCPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.656 177.584 0.120 0.000 1.274 1 A CA 0.000 52.107 52.037 0.117 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 S N -1.268 114.505 115.700 0.121 0.000 2.868 2 S HA -0.217 4.236 4.470 -0.027 0.000 0.270 2 S C 0.910 175.607 174.600 0.162 0.000 1.300 2 S CA 2.190 60.461 58.200 0.118 0.000 1.362 2 S CB -1.662 61.585 63.200 0.078 0.000 1.685 2 S HN 1.757 nan 8.310 nan 0.000 0.682 3 S N -0.807 115.018 115.700 0.208 0.000 3.952 3 S HA 0.637 5.090 4.470 -0.027 0.000 0.293 3 S C -0.053 174.770 174.600 0.372 0.000 1.090 3 S CA 0.023 58.361 58.200 0.231 0.000 1.264 3 S CB 1.227 64.501 63.200 0.124 0.000 1.393 3 S HN 0.382 nan 8.310 nan 0.000 0.757 4 S N 0.804 116.627 115.700 0.205 0.000 2.614 4 S HA 0.555 5.008 4.470 -0.027 0.000 0.265 4 S C -0.464 174.112 174.600 -0.040 0.000 1.303 4 S CA -0.708 57.501 58.200 0.015 0.000 1.000 4 S CB -0.378 62.654 63.200 -0.280 0.000 0.935 4 S HN 0.384 nan 8.310 nan 0.000 0.551 5 F N 0.916 120.732 119.950 -0.223 0.000 2.418 5 F HA 0.721 5.232 4.527 -0.028 0.000 0.341 5 F C -0.010 175.732 175.800 -0.097 0.000 1.120 5 F CA -0.901 57.024 58.000 -0.125 0.000 1.232 5 F CB 0.241 39.093 39.000 -0.247 0.000 1.175 5 F HN 0.262 nan 8.300 nan 0.000 0.569 6 K N 1.505 121.994 120.400 0.149 0.000 2.221 6 K HA 0.626 4.930 4.320 -0.027 0.000 0.258 6 K C 0.431 177.110 176.600 0.133 0.000 0.944 6 K CA -0.286 56.046 56.287 0.076 0.000 0.823 6 K CB 1.861 34.393 32.500 0.054 0.000 1.113 6 K HN 0.711 nan 8.250 nan 0.000 0.431 7 A N 1.911 124.791 122.820 0.101 0.000 2.067 7 A HA -0.047 4.257 4.320 -0.027 0.000 0.219 7 A C 1.745 179.371 177.584 0.069 0.000 1.158 7 A CA 1.759 53.854 52.037 0.097 0.000 0.661 7 A CB -0.560 18.490 19.000 0.083 0.000 0.801 7 A HN 0.713 nan 8.150 nan 0.000 0.452 8 A N -0.538 122.318 122.820 0.060 0.000 2.168 8 A HA -0.006 4.297 4.320 -0.027 0.000 0.215 8 A C 1.119 178.733 177.584 0.050 0.000 1.152 8 A CA 1.337 53.403 52.037 0.049 0.000 0.716 8 A CB -0.161 18.864 19.000 0.042 0.000 0.794 8 A HN 0.374 nan 8.150 nan 0.000 0.465 9 D N -0.167 120.271 120.400 0.063 0.000 2.363 9 D HA 0.126 4.750 4.640 -0.027 0.000 0.214 9 D C 0.777 177.110 176.300 0.055 0.000 1.093 9 D CA -0.253 53.785 54.000 0.062 0.000 0.837 9 D CB -0.073 40.776 40.800 0.082 0.000 0.948 9 D HN 0.619 nan 8.370 nan 0.000 0.507 10 L N -0.078 121.175 121.223 0.049 0.000 2.540 10 L HA 0.151 4.475 4.340 -0.027 0.000 0.276 10 L C 0.113 176.997 176.870 0.023 0.000 1.212 10 L CA 0.003 54.862 54.840 0.033 0.000 0.893 10 L CB 0.571 42.647 42.059 0.028 0.000 1.138 10 L HN -0.198 nan 8.230 nan 0.000 0.491 11 Q N 4.091 123.901 119.800 0.016 0.000 2.274 11 Q HA 0.552 4.876 4.340 -0.027 0.000 0.256 11 Q C -1.369 174.637 176.000 0.010 0.000 0.927 11 Q CA -0.621 55.191 55.803 0.014 0.000 0.939 11 Q CB 1.491 30.237 28.738 0.014 0.000 1.201 11 Q HN 0.801 nan 8.270 nan 0.000 0.426 12 L N 3.479 124.709 121.223 0.011 0.000 2.322 12 L HA 0.531 4.855 4.340 -0.027 0.000 0.281 12 L C -0.733 176.151 176.870 0.022 0.000 1.014 12 L CA -0.624 54.221 54.840 0.008 0.000 0.815 12 L CB 1.834 43.891 42.059 -0.003 0.000 1.247 12 L HN 0.611 nan 8.230 nan 0.000 0.421 13 E N 3.726 123.951 120.200 0.042 0.000 2.432 13 E HA 0.384 4.718 4.350 -0.027 0.000 0.272 13 E C -1.243 175.438 176.600 0.135 0.000 0.937 13 E CA -0.187 56.252 56.400 0.066 0.000 0.812 13 E CB 1.183 30.915 29.700 0.053 0.000 1.377 13 E HN 0.423 nan 8.360 nan 0.000 0.399 14 M N 2.965 122.648 119.600 0.139 0.000 2.274 14 M HA 0.708 5.172 4.480 -0.027 0.000 0.344 14 M C 0.325 176.771 176.300 0.243 0.000 1.161 14 M CA 0.459 55.933 55.300 0.289 0.000 1.126 14 M CB 1.398 34.101 32.600 0.170 0.000 1.522 14 M HN 0.842 nan 8.290 nan 0.000 0.461 34 F N 1.750 121.446 119.950 -0.424 0.000 2.509 34 F HA 0.774 5.284 4.527 -0.027 0.000 0.334 34 F C 1.560 176.759 175.800 -1.001 0.000 1.060 34 F CA -0.705 56.891 58.000 -0.674 0.000 0.997 34 F CB 1.436 39.819 39.000 -1.028 0.000 1.271 34 F HN 0.757 nan 8.300 nan 0.000 0.488 35 T N -2.773 111.260 114.554 -0.869 0.000 2.754 35 T HA 0.105 4.438 4.350 -0.027 0.000 0.286 35 T C 0.585 174.741 174.700 -0.907 0.000 0.997 35 T CA -0.590 60.631 62.100 -1.465 0.000 0.982 35 T CB 0.587 68.844 68.868 -1.018 0.000 1.027 35 T HN 0.495 nan 8.240 nan 0.000 0.529 36 D N -0.056 119.904 120.400 -0.734 0.000 2.224 36 D HA 0.032 4.656 4.640 -0.027 0.000 0.205 36 D C 0.374 176.430 176.300 -0.407 0.000 0.965 36 D CA 1.305 55.106 54.000 -0.332 0.000 0.852 36 D CB -0.084 40.662 40.800 -0.089 0.000 0.947 36 D HN 0.662 nan 8.370 nan 0.000 0.494 37 H N -1.302 117.743 119.070 -0.042 0.000 2.771 37 H HA 0.561 5.101 4.556 -0.027 0.000 0.367 37 H C 0.101 175.476 175.328 0.078 0.000 1.172 37 H CA -0.873 55.198 56.048 0.038 0.000 1.186 37 H CB 1.834 31.608 29.762 0.021 0.000 1.790 37 H HN -0.174 nan 8.280 nan 0.000 0.556 38 M N 0.797 120.506 119.600 0.181 0.000 2.575 38 M HA 0.514 4.977 4.480 -0.027 0.000 0.284 38 M C -1.923 174.414 176.300 0.061 0.000 1.253 38 M CA -1.230 54.137 55.300 0.111 0.000 0.861 38 M CB 2.464 35.078 32.600 0.022 0.000 1.733 38 M HN 0.413 nan 8.290 nan 0.000 0.462 39 L N 2.263 123.512 121.223 0.043 0.000 2.343 39 L HA 0.820 5.144 4.340 -0.027 0.000 0.275 39 L C -1.322 175.547 176.870 -0.003 0.000 1.056 39 L CA -0.212 54.625 54.840 -0.005 0.000 0.804 39 L CB 1.902 43.936 42.059 -0.042 0.000 1.203 39 L HN 0.969 nan 8.230 nan 0.000 0.440 40 M N 4.466 124.037 119.600 -0.048 0.000 2.277 40 M HA 0.619 5.082 4.480 -0.027 0.000 0.282 40 M C -1.994 174.252 176.300 -0.090 0.000 1.074 40 M CA -0.446 54.834 55.300 -0.033 0.000 0.954 40 M CB 1.912 34.490 32.600 -0.037 0.000 1.672 40 M HN 0.330 nan 8.290 nan 0.000 0.471 41 V N 2.761 122.622 119.914 -0.088 0.000 2.760 41 V HA 0.575 4.679 4.120 -0.027 0.000 0.309 41 V C -0.867 175.339 176.094 0.187 0.000 1.077 41 V CA -0.853 61.394 62.300 -0.088 0.000 0.910 41 V CB 2.049 33.535 31.823 -0.561 0.000 1.008 41 V HN 0.789 nan 8.190 nan 0.000 0.424 42 E N 2.258 122.608 120.200 0.249 0.000 2.183 42 E HA 0.397 4.731 4.350 -0.027 0.000 0.271 42 E C -1.705 175.060 176.600 0.275 0.000 0.919 42 E CA -0.552 55.987 56.400 0.232 0.000 0.781 42 E CB 2.880 32.641 29.700 0.101 0.000 1.140 42 E HN 0.683 nan 8.360 nan 0.000 0.402 43 W N 3.240 124.426 121.300 -0.190 0.000 2.632 43 W HA 0.318 4.961 4.660 -0.028 0.000 0.328 43 W C -1.211 175.135 176.519 -0.288 0.000 1.044 43 W CA -0.519 56.516 57.345 -0.517 0.000 1.225 43 W CB 1.051 29.806 29.460 -1.175 0.000 1.396 43 W HN 0.445 nan 8.180 nan 0.000 0.499 44 N N 4.878 123.083 118.700 -0.826 0.000 2.572 44 N HA 0.230 4.954 4.740 -0.027 0.000 0.287 44 N C -0.265 174.680 175.510 -0.941 0.000 1.136 44 N CA -0.583 52.036 53.050 -0.718 0.000 0.900 44 N CB 1.831 40.113 38.487 -0.341 0.000 1.484 44 N HN 0.470 nan 8.380 nan 0.000 0.526 45 D N 1.458 121.227 120.400 -1.051 0.000 4.318 45 D HA -0.379 4.245 4.640 -0.027 0.000 0.353 45 D C 0.794 176.702 176.300 -0.653 0.000 0.570 45 D CA 2.646 56.188 54.000 -0.763 0.000 1.451 45 D CB -0.640 39.934 40.800 -0.377 0.000 0.777 45 D HN 0.627 nan 8.370 nan 0.000 0.370 46 K N 2.130 122.272 120.400 -0.430 0.000 2.362 46 K HA 0.335 4.638 4.320 -0.027 0.000 0.200 46 K C 1.252 177.746 176.600 -0.175 0.000 1.046 46 K CA 1.039 57.188 56.287 -0.230 0.000 0.952 46 K CB 0.235 32.645 32.500 -0.150 0.000 0.753 46 K HN 0.618 nan 8.250 nan 0.000 0.466 47 G N -0.790 107.786 108.800 -0.374 0.000 2.369 47 G HA2 0.073 4.016 3.960 -0.027 0.000 0.293 47 G HA3 0.073 4.016 3.960 -0.027 0.000 0.293 47 G C -1.785 173.073 174.900 -0.069 0.000 1.301 47 G CA -1.290 43.767 45.100 -0.073 0.000 0.913 47 G HN 0.115 nan 8.290 nan 0.000 0.540 48 W N 0.576 122.085 121.300 0.349 0.000 2.261 48 W HA 0.542 5.186 4.660 -0.027 0.000 0.323 48 W C 1.037 177.677 176.519 0.201 0.000 1.243 48 W CA 0.786 58.366 57.345 0.392 0.000 1.210 48 W CB 1.371 31.148 29.460 0.530 0.000 1.149 48 W HN 0.825 nan 8.180 nan 0.000 0.562 49 G N 1.297 110.361 108.800 0.438 0.000 2.557 49 G HA2 0.356 4.299 3.960 -0.027 0.000 0.292 49 G HA3 0.356 4.299 3.960 -0.027 0.000 0.292 49 G C -0.683 174.369 174.900 0.252 0.000 1.237 49 G CA -0.851 44.398 45.100 0.247 0.000 0.978 49 G HN 0.541 nan 8.290 nan 0.000 0.498 50 Q N 0.170 120.060 119.800 0.150 0.000 2.340 50 Q HA 0.332 4.655 4.340 -0.027 0.000 0.249 50 Q C -2.420 173.599 176.000 0.032 0.000 0.957 50 Q CA -1.565 54.306 55.803 0.114 0.000 0.882 50 Q CB 1.320 30.110 28.738 0.087 0.000 1.235 50 Q HN 0.234 nan 8.270 nan 0.000 0.439 51 P HA 0.112 nan 4.420 nan 0.000 0.271 51 P C -0.977 176.289 177.300 -0.057 0.000 1.216 51 P CA 0.022 63.041 63.100 -0.135 0.000 0.776 51 P CB 0.759 32.354 31.700 -0.174 0.000 0.881 52 R N 2.645 123.105 120.500 -0.065 0.000 2.534 52 R HA 0.583 4.906 4.340 -0.027 0.000 0.301 52 R C -0.277 176.011 176.300 -0.021 0.000 0.961 52 R CA -0.929 55.154 56.100 -0.028 0.000 0.871 52 R CB 1.697 31.984 30.300 -0.021 0.000 1.170 52 R HN 0.507 nan 8.270 nan 0.000 0.446 53 I N 4.176 124.746 120.570 0.001 0.000 2.330 53 I HA 0.180 4.334 4.170 -0.027 0.000 0.289 53 I C 0.082 176.238 176.117 0.066 0.000 1.001 53 I CA -0.287 61.028 61.300 0.024 0.000 1.193 53 I CB 1.405 39.404 38.000 -0.002 0.000 1.345 53 I HN 0.536 nan 8.210 nan 0.000 0.461 54 Q N 6.557 126.417 119.800 0.099 0.000 2.501 54 Q HA 0.642 4.966 4.340 -0.027 0.000 0.288 54 Q C -2.952 173.120 176.000 0.121 0.000 1.051 54 Q CA -2.366 53.501 55.803 0.107 0.000 0.788 54 Q CB 1.971 30.720 28.738 0.018 0.000 1.469 54 Q HN 0.165 nan 8.270 nan 0.000 0.416 55 P HA -0.007 nan 4.420 nan 0.000 0.269 55 P C -1.034 176.230 177.300 -0.060 0.000 1.215 55 P CA -0.056 62.977 63.100 -0.111 0.000 0.780 55 P CB 0.203 31.849 31.700 -0.090 0.000 0.898 56 F N 3.701 123.529 119.950 -0.203 0.000 2.590 56 F HA 0.058 4.568 4.527 -0.027 0.000 0.389 56 F C 0.777 176.488 175.800 -0.148 0.000 1.049 56 F CA 1.058 58.956 58.000 -0.169 0.000 1.199 56 F CB 0.036 38.928 39.000 -0.179 0.000 1.058 56 F HN 0.280 nan 8.300 nan 0.000 0.556 57 Q N 4.038 123.516 119.800 -0.537 0.000 2.590 57 Q HA 0.408 4.731 4.340 -0.027 0.000 0.295 57 Q C -1.484 174.202 176.000 -0.523 0.000 0.973 57 Q CA -1.388 54.193 55.803 -0.370 0.000 0.768 57 Q CB 1.034 29.640 28.738 -0.219 0.000 1.479 57 Q HN 0.455 nan 8.270 nan 0.000 0.419 58 N N 0.642 119.138 118.700 -0.341 0.000 2.482 58 N HA 0.304 5.027 4.740 -0.027 0.000 0.260 58 N C -0.475 174.837 175.510 -0.330 0.000 1.236 58 N CA 0.026 52.877 53.050 -0.332 0.000 0.938 58 N CB 0.521 38.885 38.487 -0.205 0.000 1.128 58 N HN 0.436 nan 8.380 nan 0.000 0.448 59 L N 0.715 121.723 121.223 -0.357 0.000 2.375 59 L HA 0.311 4.634 4.340 -0.027 0.000 0.271 59 L C 0.534 177.280 176.870 -0.208 0.000 1.107 59 L CA -0.295 54.349 54.840 -0.327 0.000 0.806 59 L CB 0.850 42.653 42.059 -0.427 0.000 1.146 59 L HN 0.324 nan 8.230 nan 0.000 0.447 60 T N 4.183 118.643 114.554 -0.158 0.000 2.874 60 T HA 0.593 4.927 4.350 -0.027 0.000 0.321 60 T C -0.534 174.125 174.700 -0.068 0.000 1.075 60 T CA -0.494 61.545 62.100 -0.103 0.000 0.966 60 T CB 0.357 69.174 68.868 -0.085 0.000 1.001 60 T HN 0.200 nan 8.240 nan 0.000 0.476 61 L N 1.111 122.302 121.223 -0.052 0.000 2.346 61 L HA 0.564 4.887 4.340 -0.027 0.000 0.274 61 L C 0.238 177.131 176.870 0.037 0.000 1.007 61 L CA -1.247 53.593 54.840 0.001 0.000 0.818 61 L CB 0.517 42.576 42.059 -0.001 0.000 1.284 61 L HN 0.482 nan 8.230 nan 0.000 0.424 62 H N 3.005 122.064 119.070 -0.018 0.000 2.928 62 H HA 0.112 4.651 4.556 -0.028 0.000 0.338 62 H C -1.826 173.510 175.328 0.013 0.000 1.047 62 H CA -1.019 55.024 56.048 -0.009 0.000 1.435 62 H CB 1.573 31.329 29.762 -0.011 0.000 1.428 62 H HN 0.469 nan 8.280 nan 0.000 0.590 63 P HA -0.096 nan 4.420 nan 0.000 0.219 63 P C 0.513 177.989 177.300 0.293 0.000 1.146 63 P CA 1.690 64.823 63.100 0.055 0.000 0.808 63 P CB 0.191 31.855 31.700 -0.060 0.000 0.779 64 A N -1.230 121.828 122.820 0.398 0.000 2.337 64 A HA 0.142 4.446 4.320 -0.027 0.000 0.227 64 A C 1.033 178.620 177.584 0.006 0.000 1.259 64 A CA -0.032 52.068 52.037 0.105 0.000 0.870 64 A CB -0.842 18.198 19.000 0.066 0.000 0.927 64 A HN 0.115 nan 8.150 nan 0.000 0.497 65 S N 1.012 116.816 115.700 0.174 0.000 2.596 65 S HA 0.089 4.542 4.470 -0.027 0.000 0.298 65 S C 1.631 176.307 174.600 0.127 0.000 1.255 65 S CA 0.348 58.615 58.200 0.112 0.000 1.083 65 S CB 0.198 63.468 63.200 0.118 0.000 0.837 65 S HN 0.779 nan 8.310 nan 0.000 0.499 66 S N 3.785 119.527 115.700 0.070 0.000 2.465 66 S HA -0.154 4.300 4.470 -0.027 0.000 0.241 66 S C 1.960 176.627 174.600 0.112 0.000 1.000 66 S CA 1.144 59.402 58.200 0.097 0.000 0.964 66 S CB -0.736 62.554 63.200 0.150 0.000 0.763 66 S HN 0.938 nan 8.310 nan 0.000 0.512 67 S N 2.181 117.945 115.700 0.105 0.000 2.402 67 S HA 0.096 4.550 4.470 -0.027 0.000 0.229 67 S C 1.705 176.344 174.600 0.065 0.000 1.021 67 S CA 0.825 59.083 58.200 0.096 0.000 0.974 67 S CB -0.690 62.569 63.200 0.100 0.000 0.800 67 S HN 0.568 nan 8.310 nan 0.000 0.484 68 L N -0.160 121.093 121.223 0.051 0.000 2.416 68 L HA 0.233 4.557 4.340 -0.027 0.000 0.216 68 L C 2.610 179.354 176.870 -0.210 0.000 1.098 68 L CA 0.595 55.401 54.840 -0.057 0.000 0.840 68 L CB -0.367 41.642 42.059 -0.084 0.000 0.981 68 L HN 0.395 nan 8.230 nan 0.000 0.462 69 H N -1.569 117.355 119.070 -0.244 0.000 2.422 69 H HA 0.100 4.638 4.556 -0.030 0.000 0.303 69 H C 0.661 175.655 175.328 -0.557 0.000 1.033 69 H CA 0.907 56.650 56.048 -0.508 0.000 1.335 69 H CB 0.656 29.881 29.762 -0.896 0.000 1.458 69 H HN 0.209 nan 8.280 nan 0.000 0.556 70 Y N 0.417 120.821 120.300 0.174 0.000 2.696 70 Y HA 0.241 4.775 4.550 -0.026 0.000 0.260 70 Y C 0.952 176.904 175.900 0.086 0.000 1.165 70 Y CA -0.689 57.476 58.100 0.109 0.000 1.189 70 Y CB 0.523 39.036 38.460 0.088 0.000 1.180 70 Y HN -0.033 nan 8.280 nan 0.000 0.538 71 S N 0.904 116.692 115.700 0.146 0.000 3.549 71 S HA -0.207 4.246 4.470 -0.027 0.000 0.366 71 S C -0.029 174.647 174.600 0.128 0.000 1.012 71 S CA 0.074 58.349 58.200 0.125 0.000 1.141 71 S CB -1.396 61.878 63.200 0.122 0.000 0.910 71 S HN 0.476 nan 8.310 nan 0.000 0.471 72 L N 2.494 123.796 121.223 0.132 0.000 2.395 72 L HA 0.285 4.609 4.340 -0.027 0.000 0.268 72 L C 0.597 177.528 176.870 0.101 0.000 1.223 72 L CA 0.134 55.040 54.840 0.110 0.000 1.093 72 L CB -0.286 41.843 42.059 0.116 0.000 1.349 72 L HN 0.576 nan 8.230 nan 0.000 0.427 73 Q N 3.748 123.609 119.800 0.101 0.000 2.386 73 Q HA 0.713 5.036 4.340 -0.027 0.000 0.274 73 Q C -1.649 174.427 176.000 0.128 0.000 1.011 73 Q CA -1.064 54.806 55.803 0.112 0.000 0.867 73 Q CB 2.736 31.550 28.738 0.128 0.000 1.409 73 Q HN 0.236 nan 8.270 nan 0.000 0.395 74 L N -0.599 120.695 121.223 0.119 0.000 2.469 74 L HA 0.852 5.176 4.340 -0.027 0.000 0.256 74 L C -1.347 175.608 176.870 0.141 0.000 1.006 74 L CA -0.964 53.942 54.840 0.110 0.000 0.832 74 L CB 1.198 43.272 42.059 0.024 0.000 1.421 74 L HN 0.898 nan 8.230 nan 0.000 0.410 75 F N -1.274 118.644 119.950 -0.054 0.000 2.715 75 F HA 0.954 5.463 4.527 -0.029 0.000 0.318 75 F C -0.703 175.046 175.800 -0.084 0.000 1.141 75 F CA -0.580 57.354 58.000 -0.111 0.000 0.950 75 F CB 1.459 40.372 39.000 -0.144 0.000 1.374 75 F HN 0.547 nan 8.300 nan 0.000 0.477 76 E N -0.332 119.883 120.200 0.026 0.000 2.433 76 E HA 0.690 5.024 4.350 -0.027 0.000 0.273 76 E C -1.337 175.323 176.600 0.099 0.000 0.950 76 E CA -0.980 55.385 56.400 -0.058 0.000 0.796 76 E CB 2.112 31.775 29.700 -0.062 0.000 1.330 76 E HN 1.073 nan 8.360 nan 0.000 0.455 77 G N 1.265 110.084 108.800 0.032 0.000 2.668 77 G HA2 0.580 4.524 3.960 -0.027 0.000 0.284 77 G HA3 0.580 4.524 3.960 -0.027 0.000 0.284 77 G C -0.614 174.292 174.900 0.011 0.000 1.456 77 G CA -0.544 44.588 45.100 0.054 0.000 1.214 77 G HN 0.283 nan 8.290 nan 0.000 0.568 78 M N 0.415 120.011 119.600 -0.006 0.000 2.575 78 M HA 0.715 5.178 4.480 -0.027 0.000 0.284 78 M C -1.414 174.852 176.300 -0.056 0.000 1.253 78 M CA -1.105 54.190 55.300 -0.009 0.000 0.861 78 M CB 2.558 35.145 32.600 -0.021 0.000 1.733 78 M HN 0.163 nan 8.290 nan 0.000 0.462 79 K N 0.968 121.319 120.400 -0.082 0.000 2.207 79 K HA 0.825 5.129 4.320 -0.027 0.000 0.255 79 K C -1.169 175.201 176.600 -0.383 0.000 0.941 79 K CA -0.695 55.390 56.287 -0.336 0.000 0.825 79 K CB 2.444 34.556 32.500 -0.646 0.000 1.119 79 K HN 0.813 nan 8.250 nan 0.000 0.430 80 A N 3.329 125.894 122.820 -0.425 0.000 2.271 80 A HA 0.619 4.922 4.320 -0.027 0.000 0.317 80 A C -1.175 176.177 177.584 -0.387 0.000 1.245 80 A CA -0.549 51.351 52.037 -0.227 0.000 0.857 80 A CB -0.003 18.945 19.000 -0.088 0.000 1.175 80 A HN 0.570 nan 8.150 nan 0.000 0.512 81 F N 1.305 121.207 119.950 -0.079 0.000 2.443 81 F HA 0.483 4.994 4.527 -0.027 0.000 0.335 81 F C 0.580 176.342 175.800 -0.062 0.000 1.104 81 F CA -0.465 57.427 58.000 -0.179 0.000 1.013 81 F CB 2.125 40.816 39.000 -0.516 0.000 1.136 81 F HN 0.514 nan 8.300 nan 0.000 0.470 82 K N 2.053 122.590 120.400 0.228 0.000 2.253 82 K HA 0.540 4.844 4.320 -0.027 0.000 0.277 82 K C 0.373 177.163 176.600 0.316 0.000 1.053 82 K CA -0.334 56.082 56.287 0.216 0.000 0.892 82 K CB 0.769 33.372 32.500 0.173 0.000 1.102 82 K HN 0.868 nan 8.250 nan 0.000 0.469 83 G N 2.152 111.093 108.800 0.235 0.000 2.553 83 G HA2 0.000 3.944 3.960 -0.027 0.000 0.278 83 G HA3 0.000 3.944 3.960 -0.027 0.000 0.278 83 G C 0.408 175.409 174.900 0.169 0.000 1.349 83 G CA -0.350 44.895 45.100 0.243 0.000 1.037 83 G HN 0.725 nan 8.290 nan 0.000 0.508 84 K N -0.617 119.860 120.400 0.128 0.000 2.155 84 K HA -0.075 4.229 4.320 -0.027 0.000 0.203 84 K C 1.558 178.195 176.600 0.062 0.000 1.052 84 K CA 1.411 57.745 56.287 0.077 0.000 0.948 84 K CB 0.013 32.547 32.500 0.057 0.000 0.728 84 K HN 0.553 nan 8.250 nan 0.000 0.448 85 D N 0.112 120.551 120.400 0.066 0.000 2.324 85 D HA -0.095 4.529 4.640 -0.027 0.000 0.235 85 D C -0.151 176.180 176.300 0.051 0.000 1.095 85 D CA 0.207 54.238 54.000 0.051 0.000 0.871 85 D CB -0.056 40.772 40.800 0.048 0.000 0.906 85 D HN 0.208 nan 8.370 nan 0.000 0.522 86 Q N -1.554 118.284 119.800 0.063 0.000 2.406 86 Q HA -0.190 4.134 4.340 -0.027 0.000 0.236 86 Q C -0.570 175.466 176.000 0.060 0.000 0.799 86 Q CA 0.802 56.642 55.803 0.062 0.000 1.286 86 Q CB -1.152 27.613 28.738 0.044 0.000 1.615 86 Q HN 0.465 nan 8.270 nan 0.000 0.621 87 Q N 0.777 120.616 119.800 0.064 0.000 2.267 87 Q HA 0.364 4.688 4.340 -0.027 0.000 0.255 87 Q C -0.053 175.988 176.000 0.069 0.000 0.923 87 Q CA -0.092 55.742 55.803 0.052 0.000 0.925 87 Q CB 1.591 30.355 28.738 0.043 0.000 1.195 87 Q HN 0.041 nan 8.270 nan 0.000 0.417 88 V N 4.074 124.021 119.914 0.054 0.000 2.498 88 V HA 0.399 4.503 4.120 -0.027 0.000 0.279 88 V C 0.277 176.404 176.094 0.056 0.000 1.048 88 V CA -0.320 62.019 62.300 0.065 0.000 0.967 88 V CB 0.911 32.765 31.823 0.052 0.000 0.988 88 V HN 0.605 nan 8.190 nan 0.000 0.473 89 R N 4.033 124.594 120.500 0.102 0.000 2.673 89 R HA 0.649 4.973 4.340 -0.027 0.000 0.281 89 R C -1.449 174.972 176.300 0.202 0.000 0.991 89 R CA -0.813 55.362 56.100 0.126 0.000 0.896 89 R CB 2.233 32.620 30.300 0.146 0.000 1.201 89 R HN 0.553 nan 8.270 nan 0.000 0.457 90 L N 2.524 123.865 121.223 0.196 0.000 2.307 90 L HA 0.416 4.739 4.340 -0.027 0.000 0.282 90 L C -0.517 176.491 176.870 0.229 0.000 1.051 90 L CA -0.638 54.315 54.840 0.188 0.000 0.804 90 L CB 0.770 42.893 42.059 0.106 0.000 1.197 90 L HN 0.466 nan 8.230 nan 0.000 0.431 91 F N 3.942 123.968 119.950 0.126 0.000 2.421 91 F HA 0.300 4.810 4.527 -0.028 0.000 0.358 91 F C 0.775 176.550 175.800 -0.042 0.000 1.115 91 F CA -0.753 57.303 58.000 0.093 0.000 1.160 91 F CB 0.017 39.125 39.000 0.180 0.000 1.123 91 F HN 0.441 nan 8.300 nan 0.000 0.508 92 R N 4.972 125.105 120.500 -0.612 0.000 3.118 92 R HA -0.178 4.146 4.340 -0.027 0.000 0.238 92 R C -1.972 174.072 176.300 -0.426 0.000 0.884 92 R CA 0.562 56.362 56.100 -0.501 0.000 0.601 92 R CB -1.370 28.410 30.300 -0.867 0.000 1.009 92 R HN 0.538 nan 8.270 nan 0.000 0.478 93 P HA -0.189 nan 4.420 nan 0.000 0.225 93 P C 1.031 178.036 177.300 -0.491 0.000 1.148 93 P CA 1.047 63.802 63.100 -0.575 0.000 0.779 93 P CB -0.112 31.171 31.700 -0.696 0.000 0.780 94 W N 0.057 121.226 121.300 -0.219 0.000 2.374 94 W HA -0.016 4.627 4.660 -0.028 0.000 0.288 94 W C 2.191 178.611 176.519 -0.164 0.000 1.218 94 W CA 0.404 57.634 57.345 -0.192 0.000 1.245 94 W CB -1.210 28.144 29.460 -0.176 0.000 1.126 94 W HN -0.023 nan 8.180 nan 0.000 0.545 95 L N 0.381 121.623 121.223 0.033 0.000 2.156 95 L HA -0.172 4.152 4.340 -0.027 0.000 0.208 95 L C 2.224 179.051 176.870 -0.072 0.000 1.095 95 L CA 1.000 55.812 54.840 -0.047 0.000 0.770 95 L CB -0.800 41.188 42.059 -0.118 0.000 0.914 95 L HN 0.004 nan 8.230 nan 0.000 0.439 96 N N -0.200 118.442 118.700 -0.098 0.000 2.216 96 N HA -0.119 4.605 4.740 -0.027 0.000 0.183 96 N C 1.855 177.334 175.510 -0.051 0.000 1.017 96 N CA 1.173 54.172 53.050 -0.086 0.000 0.861 96 N CB -0.001 38.426 38.487 -0.100 0.000 0.986 96 N HN 0.274 nan 8.380 nan 0.000 0.428 97 M N 1.122 120.693 119.600 -0.048 0.000 2.175 97 M HA -0.078 4.386 4.480 -0.027 0.000 0.264 97 M C 1.175 177.475 176.300 -0.001 0.000 1.063 97 M CA 1.179 56.487 55.300 0.012 0.000 1.119 97 M CB -0.977 31.619 32.600 -0.006 0.000 1.377 97 M HN -0.012 nan 8.290 nan 0.000 0.415 98 D N -0.070 120.315 120.400 -0.026 0.000 2.097 98 D HA -0.139 4.484 4.640 -0.027 0.000 0.195 98 D C 2.129 178.402 176.300 -0.045 0.000 0.989 98 D CA 1.131 55.102 54.000 -0.048 0.000 0.827 98 D CB -0.305 40.471 40.800 -0.041 0.000 0.966 98 D HN 0.302 nan 8.370 nan 0.000 0.456 99 R N -0.077 120.400 120.500 -0.038 0.000 2.081 99 R HA -0.045 4.279 4.340 -0.027 0.000 0.235 99 R C 2.319 178.621 176.300 0.004 0.000 1.131 99 R CA 0.931 57.013 56.100 -0.030 0.000 0.960 99 R CB -0.198 30.063 30.300 -0.065 0.000 0.856 99 R HN 0.145 nan 8.270 nan 0.000 0.436 100 M N 0.057 119.669 119.600 0.021 0.000 2.117 100 M HA -0.168 4.296 4.480 -0.027 0.000 0.262 100 M C 1.906 178.278 176.300 0.120 0.000 1.065 100 M CA 1.369 56.727 55.300 0.097 0.000 1.114 100 M CB -0.016 32.701 32.600 0.196 0.000 1.361 100 M HN 0.263 nan 8.290 nan 0.000 0.408 101 L N 0.378 121.588 121.223 -0.021 0.000 2.093 101 L HA -0.135 4.189 4.340 -0.027 0.000 0.208 101 L C 2.280 179.071 176.870 -0.132 0.000 1.085 101 L CA 1.785 56.474 54.840 -0.250 0.000 0.755 101 L CB -0.531 41.254 42.059 -0.456 0.000 0.904 101 L HN 0.222 nan 8.230 nan 0.000 0.435 102 R N -1.385 119.088 120.500 -0.046 0.000 2.092 102 R HA -0.060 4.263 4.340 -0.027 0.000 0.231 102 R C 2.234 178.523 176.300 -0.018 0.000 1.119 102 R CA 1.339 57.455 56.100 0.027 0.000 0.970 102 R CB -0.421 29.970 30.300 0.152 0.000 0.864 102 R HN 0.346 nan 8.270 nan 0.000 0.440 103 S N 0.845 116.566 115.700 0.036 0.000 2.383 103 S HA -0.093 4.360 4.470 -0.027 0.000 0.227 103 S C 2.055 176.580 174.600 -0.125 0.000 1.026 103 S CA 1.142 59.310 58.200 -0.053 0.000 0.981 103 S CB -0.051 63.166 63.200 0.029 0.000 0.818 103 S HN 0.455 nan 8.310 nan 0.000 0.472 104 A N 1.570 124.366 122.820 -0.040 0.000 1.898 104 A HA -0.020 4.283 4.320 -0.027 0.000 0.216 104 A C 2.129 179.654 177.584 -0.098 0.000 1.181 104 A CA 1.350 53.380 52.037 -0.011 0.000 0.620 104 A CB -0.598 18.473 19.000 0.119 0.000 0.819 104 A HN 0.463 nan 8.150 nan 0.000 0.442 105 M N -1.490 118.025 119.600 -0.140 0.000 2.213 105 M HA -0.127 4.337 4.480 -0.027 0.000 0.263 105 M C 2.271 178.453 176.300 -0.198 0.000 1.062 105 M CA 1.723 56.930 55.300 -0.156 0.000 1.105 105 M CB -0.175 32.340 32.600 -0.141 0.000 1.385 105 M HN 0.342 nan 8.290 nan 0.000 0.417 106 R N 0.350 120.656 120.500 -0.324 0.000 2.148 106 R HA 0.166 4.490 4.340 -0.027 0.000 0.223 106 R C 0.277 176.419 176.300 -0.265 0.000 1.088 106 R CA 0.950 56.795 56.100 -0.424 0.000 0.985 106 R CB 0.068 29.780 30.300 -0.981 0.000 0.880 106 R HN 0.261 nan 8.270 nan 0.000 0.451 110 P HA 0.070 nan 4.420 nan 0.000 0.265 110 P C -0.611 176.624 177.300 -0.109 0.000 1.193 110 P CA 0.073 62.711 63.100 -0.771 0.000 0.765 110 P CB 0.860 31.465 31.700 -1.825 0.000 0.823 111 S N 1.871 117.506 115.700 -0.107 0.000 2.592 111 S HA 0.606 5.060 4.470 -0.027 0.000 0.271 111 S C 0.091 174.819 174.600 0.214 0.000 1.326 111 S CA -0.238 57.925 58.200 -0.061 0.000 1.024 111 S CB -0.131 62.990 63.200 -0.131 0.000 0.921 111 S HN 0.494 nan 8.310 nan 0.000 0.527 112 F N -1.134 118.821 119.950 0.009 0.000 2.685 112 F HA 0.581 5.091 4.527 -0.028 0.000 0.315 112 F C -1.093 174.542 175.800 -0.274 0.000 1.126 112 F CA -1.434 56.442 58.000 -0.206 0.000 0.950 112 F CB 0.659 39.432 39.000 -0.379 0.000 1.360 112 F HN 0.197 nan 8.300 nan 0.000 0.469 113 D N 1.663 121.908 120.400 -0.258 0.000 2.316 113 D HA 0.213 4.837 4.640 -0.027 0.000 0.245 113 D C 0.601 176.831 176.300 -0.117 0.000 1.171 113 D CA -0.139 53.725 54.000 -0.227 0.000 0.856 113 D CB 1.920 42.584 40.800 -0.226 0.000 1.090 113 D HN 0.611 nan 8.370 nan 0.000 0.476 114 K N 1.562 121.895 120.400 -0.111 0.000 2.059 114 K HA -0.149 4.155 4.320 -0.027 0.000 0.212 114 K C 1.776 178.371 176.600 -0.009 0.000 1.050 114 K CA 1.039 57.320 56.287 -0.010 0.000 0.927 114 K CB 0.076 32.541 32.500 -0.058 0.000 0.714 114 K HN 0.386 nan 8.250 nan 0.000 0.447 115 L N 0.822 122.023 121.223 -0.036 0.000 2.291 115 L HA -0.108 4.216 4.340 -0.027 0.000 0.214 115 L C 2.195 179.040 176.870 -0.042 0.000 1.120 115 L CA 0.617 55.439 54.840 -0.030 0.000 0.799 115 L CB -0.173 41.891 42.059 0.008 0.000 0.925 115 L HN 0.170 nan 8.230 nan 0.000 0.446 116 E N -0.050 120.094 120.200 -0.093 0.000 2.112 116 E HA -0.152 4.182 4.350 -0.027 0.000 0.190 116 E C 2.079 178.668 176.600 -0.019 0.000 0.979 116 E CA 0.786 57.117 56.400 -0.115 0.000 0.814 116 E CB -0.082 29.425 29.700 -0.322 0.000 0.762 116 E HN 0.267 nan 8.360 nan 0.000 0.460 117 L N 0.950 122.162 121.223 -0.018 0.000 2.093 117 L HA -0.083 4.241 4.340 -0.027 0.000 0.208 117 L C 2.169 179.052 176.870 0.022 0.000 1.085 117 L CA 1.063 55.966 54.840 0.104 0.000 0.755 117 L CB -0.575 41.522 42.059 0.063 0.000 0.904 117 L HN 0.080 nan 8.230 nan 0.000 0.435 118 L N -0.255 120.941 121.223 -0.044 0.000 2.046 118 L HA -0.164 4.160 4.340 -0.027 0.000 0.208 118 L C 2.429 179.288 176.870 -0.018 0.000 1.077 118 L CA 1.941 56.701 54.840 -0.135 0.000 0.747 118 L CB -0.858 40.997 42.059 -0.340 0.000 0.896 118 L HN 0.422 nan 8.230 nan 0.000 0.432 119 E N -1.327 118.898 120.200 0.041 0.000 2.208 119 E HA -0.153 4.181 4.350 -0.027 0.000 0.193 119 E C 2.204 178.862 176.600 0.097 0.000 0.988 119 E CA 1.382 57.853 56.400 0.119 0.000 0.828 119 E CB -0.462 29.303 29.700 0.109 0.000 0.763 119 E HN 0.583 nan 8.360 nan 0.000 0.478 120 C N -0.293 119.056 119.300 0.082 0.000 2.466 120 C HA 0.098 4.542 4.460 -0.027 0.000 0.278 120 C C 2.530 177.541 174.990 0.036 0.000 1.288 120 C CA 0.264 59.320 59.018 0.064 0.000 1.722 120 C CB -0.822 26.967 27.740 0.081 0.000 2.017 120 C HN 0.460 nan 8.230 nan 0.000 0.488 121 I N 0.454 121.041 120.570 0.029 0.000 2.315 121 I HA -0.178 3.976 4.170 -0.027 0.000 0.248 121 I C 2.859 179.007 176.117 0.052 0.000 1.117 121 I CA 1.243 62.553 61.300 0.018 0.000 1.404 121 I CB -0.550 37.443 38.000 -0.012 0.000 1.071 121 I HN 0.322 nan 8.210 nan 0.000 0.419 122 R N 0.903 121.464 120.500 0.101 0.000 2.081 122 R HA -0.161 4.163 4.340 -0.027 0.000 0.235 122 R C 2.433 178.775 176.300 0.070 0.000 1.131 122 R CA 1.327 57.508 56.100 0.135 0.000 0.960 122 R CB -0.045 30.401 30.300 0.242 0.000 0.856 122 R HN 0.195 nan 8.270 nan 0.000 0.436 123 R N 0.531 121.066 120.500 0.058 0.000 2.115 123 R HA -0.110 4.213 4.340 -0.027 0.000 0.230 123 R C 2.211 178.518 176.300 0.012 0.000 1.111 123 R CA 0.697 56.815 56.100 0.030 0.000 0.976 123 R CB -0.727 29.590 30.300 0.029 0.000 0.870 123 R HN 0.255 nan 8.270 nan 0.000 0.445 124 L N 0.924 122.158 121.223 0.017 0.000 2.027 124 L HA -0.029 4.295 4.340 -0.027 0.000 0.206 124 L C 2.091 178.975 176.870 0.023 0.000 1.074 124 L CA 1.498 56.346 54.840 0.013 0.000 0.745 124 L CB -0.342 41.730 42.059 0.022 0.000 0.898 124 L HN 0.018 nan 8.230 nan 0.000 0.433 125 I N -0.552 120.038 120.570 0.032 0.000 2.361 125 I HA -0.263 3.890 4.170 -0.027 0.000 0.251 125 I C 2.461 178.605 176.117 0.046 0.000 1.133 125 I CA 1.396 62.721 61.300 0.042 0.000 1.413 125 I CB -0.355 37.670 38.000 0.041 0.000 1.073 125 I HN 0.439 nan 8.210 nan 0.000 0.424 126 E N 0.953 121.171 120.200 0.030 0.000 2.072 126 E HA -0.174 4.160 4.350 -0.027 0.000 0.191 126 E C 2.284 178.896 176.600 0.020 0.000 0.985 126 E CA 1.250 57.664 56.400 0.023 0.000 0.801 126 E CB 0.205 29.912 29.700 0.011 0.000 0.750 126 E HN 0.271 nan 8.360 nan 0.000 0.452 127 V N 1.344 121.253 119.914 -0.008 0.000 2.427 127 V HA -0.173 3.931 4.120 -0.027 0.000 0.248 127 V C 0.967 177.082 176.094 0.035 0.000 1.051 127 V CA 1.787 64.053 62.300 -0.056 0.000 1.048 127 V CB -0.201 31.496 31.823 -0.210 0.000 0.666 127 V HN 0.212 nan 8.190 nan 0.000 0.456 128 D N -0.242 120.216 120.400 0.097 0.000 2.587 128 D HA 0.219 4.842 4.640 -0.027 0.000 0.233 128 D C 1.774 178.228 176.300 0.256 0.000 1.213 128 D CA 0.566 54.705 54.000 0.232 0.000 0.827 128 D CB 0.450 41.328 40.800 0.131 0.000 1.006 128 D HN 0.454 nan 8.370 nan 0.000 0.490 129 K N 0.450 120.947 120.400 0.162 0.000 2.152 129 K HA -0.164 4.140 4.320 -0.027 0.000 0.206 129 K C 1.459 178.137 176.600 0.131 0.000 1.048 129 K CA 1.238 57.599 56.287 0.124 0.000 0.933 129 K CB -0.485 32.059 32.500 0.075 0.000 0.721 129 K HN 0.049 nan 8.250 nan 0.000 0.447 130 D N -1.215 119.268 120.400 0.139 0.000 2.310 130 D HA -0.075 4.549 4.640 -0.027 0.000 0.212 130 D C 1.317 177.611 176.300 -0.011 0.000 0.965 130 D CA 0.549 54.570 54.000 0.035 0.000 0.879 130 D CB -0.189 40.593 40.800 -0.029 0.000 0.921 130 D HN 0.759 nan 8.370 nan 0.000 0.510 131 W N 0.797 122.105 121.300 0.013 0.000 2.905 131 W HA 0.070 4.714 4.660 -0.026 0.000 0.251 131 W C 0.437 176.951 176.519 -0.009 0.000 1.305 131 W CA 0.002 57.347 57.345 -0.000 0.000 1.465 131 W CB 0.080 29.541 29.460 0.002 0.000 1.122 131 W HN -0.317 nan 8.180 nan 0.000 0.659 132 V N 3.495 123.524 119.914 0.191 0.000 2.439 132 V HA 0.090 4.194 4.120 -0.027 0.000 0.271 132 V C -1.755 174.389 176.094 0.082 0.000 1.040 132 V CA -1.623 60.744 62.300 0.112 0.000 1.002 132 V CB -0.157 31.717 31.823 0.085 0.000 1.000 132 V HN -0.271 nan 8.190 nan 0.000 0.477 133 P HA 0.280 nan 4.420 nan 0.000 0.274 133 P C -0.263 177.099 177.300 0.103 0.000 1.237 133 P CA -0.383 62.756 63.100 0.065 0.000 0.793 133 P CB 0.601 32.336 31.700 0.058 0.000 0.977 134 D N -0.972 119.480 120.400 0.088 0.000 2.469 134 D HA 0.302 4.926 4.640 -0.027 0.000 0.215 134 D C 0.316 176.661 176.300 0.074 0.000 1.154 134 D CA -0.377 53.691 54.000 0.112 0.000 0.832 134 D CB -0.196 40.653 40.800 0.081 0.000 1.008 134 D HN 0.285 nan 8.370 nan 0.000 0.506 135 A N 0.687 123.541 122.820 0.058 0.000 2.346 135 A HA 0.639 4.943 4.320 -0.027 0.000 0.252 135 A C 0.720 178.303 177.584 -0.001 0.000 1.089 135 A CA -0.238 51.810 52.037 0.019 0.000 0.797 135 A CB 0.153 19.166 19.000 0.021 0.000 1.047 135 A HN 0.412 nan 8.150 nan 0.000 0.494 136 A N -0.033 122.755 122.820 -0.052 0.000 2.524 136 A HA 0.482 4.785 4.320 -0.027 0.000 0.250 136 A C 1.525 179.115 177.584 0.009 0.000 1.078 136 A CA 0.702 52.675 52.037 -0.106 0.000 0.761 136 A CB -1.036 17.909 19.000 -0.093 0.000 1.012 136 A HN 2.730 nan 8.150 nan 0.000 0.500 137 G N 2.019 110.857 108.800 0.064 0.000 2.179 137 G HA2 -0.183 3.761 3.960 -0.027 0.000 0.260 137 G HA3 -0.183 3.761 3.960 -0.027 0.000 0.260 137 G C 0.533 175.583 174.900 0.251 0.000 0.977 137 G CA 1.195 46.423 45.100 0.212 0.000 0.641 137 G HN 2.118 nan 8.290 nan 0.000 0.533 138 T N -1.615 113.090 114.554 0.251 0.000 2.943 138 T HA 0.887 5.221 4.350 -0.027 0.000 0.284 138 T C 0.149 174.969 174.700 0.201 0.000 1.015 138 T CA 0.704 62.912 62.100 0.180 0.000 1.042 138 T CB 2.491 71.426 68.868 0.111 0.000 1.055 138 T HN 1.823 nan 8.240 nan 0.000 0.500 139 S N 0.809 116.524 115.700 0.025 0.000 2.683 139 S HA 0.652 5.106 4.470 -0.027 0.000 0.269 139 S C -1.410 173.107 174.600 -0.138 0.000 1.165 139 S CA -1.002 57.103 58.200 -0.157 0.000 0.840 139 S CB 0.951 63.804 63.200 -0.577 0.000 1.169 139 S HN 0.980 nan 8.310 nan 0.000 0.490 143 R N 5.457 125.972 120.500 0.024 0.000 2.402 143 R HA 0.648 4.972 4.340 -0.027 0.000 0.290 143 R C -3.105 173.164 176.300 -0.051 0.000 1.321 143 R CA -2.047 54.065 56.100 0.021 0.000 1.283 143 R CB 1.405 31.738 30.300 0.054 0.000 1.111 143 R HN 0.398 nan 8.270 nan 0.000 0.578 144 P HA 0.271 nan 4.420 nan 0.000 0.284 144 P C -1.109 176.052 177.300 -0.232 0.000 1.253 144 P CA -0.454 62.544 63.100 -0.169 0.000 0.800 144 P CB 1.573 33.197 31.700 -0.127 0.000 0.961 145 V N 3.375 123.011 119.914 -0.464 0.000 2.888 145 V HA 0.503 4.607 4.120 -0.027 0.000 0.309 145 V C -0.884 174.962 176.094 -0.414 0.000 1.114 145 V CA -0.656 61.340 62.300 -0.508 0.000 0.940 145 V CB 2.237 33.442 31.823 -1.030 0.000 1.021 145 V HN 0.310 nan 8.190 nan 0.000 0.426 146 L N 6.034 127.156 121.223 -0.168 0.000 2.406 146 L HA 0.803 5.127 4.340 -0.027 0.000 0.272 146 L C -0.747 176.148 176.870 0.041 0.000 0.980 146 L CA -0.081 54.740 54.840 -0.033 0.000 0.831 146 L CB 1.475 43.550 42.059 0.027 0.000 1.253 146 L HN 0.716 nan 8.230 nan 0.000 0.406 147 I N 0.963 121.593 120.570 0.100 0.000 2.846 147 I HA 0.910 5.064 4.170 -0.027 0.000 0.307 147 I C 0.347 176.533 176.117 0.115 0.000 1.053 147 I CA -0.958 60.415 61.300 0.122 0.000 1.050 147 I CB 2.144 40.247 38.000 0.170 0.000 1.239 147 I HN 0.678 nan 8.210 nan 0.000 0.439 148 G N 1.430 110.292 108.800 0.104 0.000 2.390 148 G HA2 0.229 4.172 3.960 -0.027 0.000 0.270 148 G HA3 0.229 4.172 3.960 -0.027 0.000 0.270 148 G C -0.281 174.676 174.900 0.094 0.000 1.211 148 G CA -0.255 44.904 45.100 0.098 0.000 0.842 148 G HN 0.735 nan 8.290 nan 0.000 0.519 149 N N 0.253 119.001 118.700 0.081 0.000 2.497 149 N HA 0.035 4.759 4.740 -0.027 0.000 0.284 149 N C -0.150 175.370 175.510 0.017 0.000 1.459 149 N CA -0.381 52.704 53.050 0.058 0.000 0.899 149 N CB 0.537 39.060 38.487 0.060 0.000 1.316 149 N HN 0.707 nan 8.380 nan 0.000 0.500 150 E N 1.426 121.634 120.200 0.015 0.000 2.257 150 E HA 0.143 4.477 4.350 -0.027 0.000 0.278 150 E C -2.026 174.514 176.600 -0.099 0.000 1.049 150 E CA -1.632 54.750 56.400 -0.031 0.000 0.876 150 E CB 0.800 30.505 29.700 0.008 0.000 1.035 150 E HN 0.144 nan 8.360 nan 0.000 0.419 151 P HA 0.059 nan 4.420 nan 0.000 0.218 151 P C -1.063 176.072 177.300 -0.274 0.000 1.793 151 P CA -0.007 62.823 63.100 -0.450 0.000 0.941 151 P CB 0.157 31.373 31.700 -0.807 0.000 1.919 152 S N 0.707 116.319 115.700 -0.147 0.000 2.541 152 S HA 0.390 4.843 4.470 -0.027 0.000 0.271 152 S C 0.442 175.013 174.600 -0.049 0.000 1.133 152 S CA -0.711 57.440 58.200 -0.082 0.000 0.876 152 S CB 1.061 64.234 63.200 -0.045 0.000 1.105 152 S HN 0.051 nan 8.310 nan 0.000 0.470 153 L N 2.934 124.144 121.223 -0.022 0.000 2.592 153 L HA 0.329 4.652 4.340 -0.027 0.000 0.227 153 L C 1.428 178.431 176.870 0.222 0.000 1.127 153 L CA -0.016 54.863 54.840 0.066 0.000 0.884 153 L CB -0.536 41.529 42.059 0.009 0.000 1.065 153 L HN 0.747 nan 8.230 nan 0.000 0.457 154 G N 0.229 109.093 108.800 0.106 0.000 2.390 154 G HA2 0.367 4.311 3.960 -0.027 0.000 0.270 154 G HA3 0.367 4.311 3.960 -0.027 0.000 0.270 154 G C -0.206 174.663 174.900 -0.051 0.000 1.211 154 G CA -0.291 44.818 45.100 0.015 0.000 0.842 154 G HN -0.093 nan 8.290 nan 0.000 0.519 155 V N 2.720 122.472 119.914 -0.269 0.000 2.352 155 V HA 0.414 4.518 4.120 -0.027 0.000 0.253 155 V C 0.421 176.418 176.094 -0.161 0.000 1.083 155 V CA 0.119 62.173 62.300 -0.410 0.000 0.993 155 V CB -0.892 30.603 31.823 -0.547 0.000 1.111 155 V HN 0.981 nan 8.190 nan 0.000 0.490 156 S N 2.723 118.382 115.700 -0.068 0.000 2.752 156 S HA 0.463 4.917 4.470 -0.027 0.000 0.284 156 S C -0.754 173.850 174.600 0.007 0.000 1.189 156 S CA -0.972 57.210 58.200 -0.029 0.000 0.835 156 S CB 1.577 64.765 63.200 -0.020 0.000 1.192 156 S HN 0.504 nan 8.310 nan 0.000 0.506 157 Q N 2.336 122.143 119.800 0.012 0.000 2.262 157 Q HA 0.243 4.567 4.340 -0.027 0.000 0.272 157 Q C -2.183 173.852 176.000 0.058 0.000 1.076 157 Q CA -1.590 54.234 55.803 0.034 0.000 0.905 157 Q CB 0.338 29.097 28.738 0.035 0.000 1.182 157 Q HN 0.398 nan 8.270 nan 0.000 0.390 158 P HA 0.052 nan 4.420 nan 0.000 0.281 158 P C -0.701 176.673 177.300 0.124 0.000 1.286 158 P CA -0.099 63.056 63.100 0.091 0.000 0.772 158 P CB 0.601 32.356 31.700 0.092 0.000 0.862 159 R N 3.711 124.239 120.500 0.046 0.000 4.597 159 R HA -0.084 4.239 4.340 -0.027 0.000 0.166 159 R C 0.504 176.781 176.300 -0.038 0.000 2.235 159 R CA 0.795 56.883 56.100 -0.020 0.000 1.730 159 R CB -1.022 29.249 30.300 -0.048 0.000 1.214 159 R HN 0.611 nan 8.270 nan 0.000 0.721 160 R N -1.896 118.609 120.500 0.007 0.000 7.602 160 R HA -0.029 4.295 4.340 -0.027 0.000 0.231 160 R C -2.063 174.310 176.300 0.121 0.000 0.859 160 R CA 0.315 56.415 56.100 -0.001 0.000 1.801 160 R CB -0.494 29.781 30.300 -0.042 0.000 1.217 160 R HN 0.359 nan 8.270 nan 0.000 0.897 161 A N 2.560 125.467 122.820 0.145 0.000 2.594 161 A HA 0.867 5.171 4.320 -0.027 0.000 0.291 161 A C -1.901 175.761 177.584 0.131 0.000 1.105 161 A CA -0.601 51.516 52.037 0.134 0.000 0.694 161 A CB 1.975 21.040 19.000 0.108 0.000 1.291 161 A HN 0.500 nan 8.150 nan 0.000 0.410 162 L N 0.566 121.885 121.223 0.160 0.000 2.438 162 L HA 0.736 5.059 4.340 -0.027 0.000 0.270 162 L C -1.641 175.372 176.870 0.238 0.000 0.972 162 L CA -0.310 54.652 54.840 0.204 0.000 0.831 162 L CB 1.659 43.823 42.059 0.176 0.000 1.273 162 L HN 0.751 nan 8.230 nan 0.000 0.405 163 L N 5.870 127.229 121.223 0.226 0.000 2.313 163 L HA 0.726 5.050 4.340 -0.027 0.000 0.283 163 L C -1.364 175.549 176.870 0.072 0.000 1.013 163 L CA -0.572 54.305 54.840 0.062 0.000 0.816 163 L CB 1.125 43.139 42.059 -0.076 0.000 1.236 163 L HN 0.722 nan 8.230 nan 0.000 0.419 164 F N 3.665 123.556 119.950 -0.099 0.000 2.599 164 F HA 0.844 5.354 4.527 -0.028 0.000 0.311 164 F C -1.617 174.125 175.800 -0.096 0.000 1.076 164 F CA -1.047 56.884 58.000 -0.114 0.000 0.937 164 F CB 1.463 40.393 39.000 -0.116 0.000 1.282 164 F HN 0.012 nan 8.300 nan 0.000 0.460 165 V N 4.062 124.010 119.914 0.057 0.000 2.638 165 V HA 0.614 4.717 4.120 -0.027 0.000 0.306 165 V C -0.204 175.959 176.094 0.115 0.000 1.052 165 V CA -0.746 61.552 62.300 -0.003 0.000 0.885 165 V CB 1.640 33.440 31.823 -0.038 0.000 0.999 165 V HN 0.909 nan 8.190 nan 0.000 0.424 166 I N 2.713 123.363 120.570 0.133 0.000 2.740 166 I HA 0.813 4.966 4.170 -0.027 0.000 0.303 166 I C -1.233 174.994 176.117 0.183 0.000 1.044 166 I CA -0.965 60.465 61.300 0.216 0.000 1.064 166 I CB 2.251 40.421 38.000 0.283 0.000 1.249 166 I HN 0.399 nan 8.210 nan 0.000 0.433 167 L N 4.614 125.945 121.223 0.180 0.000 2.354 167 L HA 0.815 5.139 4.340 -0.027 0.000 0.269 167 L C -0.848 176.050 176.870 0.047 0.000 1.005 167 L CA -0.662 54.227 54.840 0.082 0.000 0.819 167 L CB 2.065 44.124 42.059 0.001 0.000 1.311 167 L HN 0.950 nan 8.230 nan 0.000 0.423 168 C N 0.061 119.335 119.300 -0.043 0.000 2.891 168 C HA 0.667 5.111 4.460 -0.027 0.000 0.342 168 C C -2.962 171.953 174.990 -0.125 0.000 1.126 168 C CA -1.936 56.960 59.018 -0.202 0.000 1.322 168 C CB 1.629 29.081 27.740 -0.479 0.000 1.763 168 C HN 0.477 nan 8.230 nan 0.000 0.491 169 P HA 0.400 nan 4.420 nan 0.000 0.276 169 P C -0.270 176.996 177.300 -0.057 0.000 1.230 169 P CA -0.047 63.048 63.100 -0.008 0.000 0.776 169 P CB 0.921 32.675 31.700 0.089 0.000 0.888 170 V N 0.686 120.574 119.914 -0.044 0.000 2.495 170 V HA 0.867 4.971 4.120 -0.027 0.000 0.298 170 V C 0.327 176.418 176.094 -0.006 0.000 1.031 170 V CA -0.823 61.453 62.300 -0.040 0.000 0.871 170 V CB 1.700 33.500 31.823 -0.039 0.000 0.988 170 V HN 0.596 nan 8.190 nan 0.000 0.432 171 G N 3.141 111.936 108.800 -0.007 0.000 2.873 171 G HA2 0.722 4.666 3.960 -0.027 0.000 0.340 171 G HA3 0.722 4.666 3.960 -0.027 0.000 0.340 171 G C 0.324 175.236 174.900 0.021 0.000 1.171 171 G CA -0.046 45.061 45.100 0.011 0.000 1.113 171 G HN 2.211 nan 8.290 nan 0.000 0.471 172 A N 1.400 124.254 122.820 0.058 0.000 2.327 172 A HA -0.261 4.043 4.320 -0.027 0.000 0.646 172 A C 0.540 178.152 177.584 0.046 0.000 0.208 172 A CA 0.743 52.831 52.037 0.084 0.000 0.217 172 A CB -1.216 17.840 19.000 0.092 0.000 3.743 172 A HN 1.483 nan 8.150 nan 0.000 0.516 173 Y N 2.816 123.050 120.300 -0.110 0.000 2.220 173 Y HA 0.241 4.774 4.550 -0.028 0.000 0.291 173 Y C 0.831 176.534 175.900 -0.328 0.000 1.129 173 Y CA 2.030 59.956 58.100 -0.290 0.000 1.161 173 Y CB 0.073 38.227 38.460 -0.509 0.000 0.997 173 Y HN 0.629 nan 8.280 nan 0.000 0.522 174 F N 1.672 121.709 119.950 0.144 0.000 2.396 174 F HA 0.322 4.832 4.527 -0.027 0.000 0.343 174 F C -1.944 173.858 175.800 0.003 0.000 1.104 174 F CA -3.186 54.854 58.000 0.066 0.000 1.161 174 F CB 0.142 39.209 39.000 0.110 0.000 1.146 174 F HN -0.118 nan 8.300 nan 0.000 0.522 175 P HA 0.246 nan 4.420 nan 0.000 0.252 175 P C 0.381 177.732 177.300 0.085 0.000 1.694 175 P CA 0.622 63.771 63.100 0.081 0.000 1.163 175 P CB -0.087 31.644 31.700 0.052 0.000 1.934 176 G N 1.380 110.235 108.800 0.091 0.000 2.358 176 G HA2 0.042 3.986 3.960 -0.027 0.000 0.198 176 G HA3 0.042 3.986 3.960 -0.027 0.000 0.198 176 G C 0.487 175.442 174.900 0.092 0.000 1.220 176 G CA -0.267 44.873 45.100 0.066 0.000 1.187 176 G HN 0.348 nan 8.290 nan 0.000 0.544 177 G N -0.008 108.823 108.800 0.051 0.000 3.228 177 G HA2 0.538 4.482 3.960 -0.027 0.000 0.245 177 G HA3 0.538 4.482 3.960 -0.027 0.000 0.245 177 G C 0.691 175.576 174.900 -0.025 0.000 1.051 177 G CA 1.552 46.676 45.100 0.041 0.000 0.809 177 G HN 1.764 nan 8.290 nan 0.000 0.531 178 S N 0.577 116.245 115.700 -0.054 0.000 2.489 178 S HA 0.494 4.947 4.470 -0.027 0.000 0.277 178 S C -0.013 174.358 174.600 -0.381 0.000 1.230 178 S CA -0.582 57.526 58.200 -0.153 0.000 1.053 178 S CB 2.005 65.148 63.200 -0.094 0.000 0.955 178 S HN 0.069 nan 8.310 nan 0.000 0.488 179 V N 4.012 123.599 119.914 -0.546 0.000 2.421 179 V HA 0.276 4.380 4.120 -0.027 0.000 0.271 179 V C 0.940 176.677 176.094 -0.595 0.000 1.031 179 V CA -0.379 61.314 62.300 -1.011 0.000 1.032 179 V CB -0.537 30.922 31.823 -0.606 0.000 1.009 179 V HN 1.034 nan 8.190 nan 0.000 0.477 180 T N 4.756 118.997 114.554 -0.522 0.000 2.795 180 T HA 0.567 4.901 4.350 -0.027 0.000 0.282 180 T C -2.322 172.443 174.700 0.109 0.000 0.980 180 T CA -2.082 59.985 62.100 -0.056 0.000 1.012 180 T CB 1.920 70.855 68.868 0.112 0.000 0.936 180 T HN 0.518 nan 8.240 nan 0.000 0.457 181 P HA 0.271 nan 4.420 nan 0.000 0.279 181 P C 0.245 177.665 177.300 0.200 0.000 1.239 181 P CA -0.617 62.525 63.100 0.070 0.000 0.789 181 P CB 1.286 32.911 31.700 -0.125 0.000 0.933 182 V N -0.596 119.486 119.914 0.281 0.000 2.804 182 V HA 0.125 4.228 4.120 -0.027 0.000 0.360 182 V C 1.961 178.174 176.094 0.197 0.000 1.282 182 V CA 0.327 62.779 62.300 0.253 0.000 1.274 182 V CB -0.736 31.228 31.823 0.234 0.000 1.415 182 V HN 0.711 nan 8.190 nan 0.000 0.610 183 S N 1.760 117.603 115.700 0.239 0.000 2.736 183 S HA -0.338 4.116 4.470 -0.027 0.000 0.347 183 S C 0.672 175.271 174.600 -0.002 0.000 1.380 183 S CA 2.544 60.756 58.200 0.020 0.000 1.092 183 S CB -0.843 62.162 63.200 -0.325 0.000 1.167 183 S HN 1.442 nan 8.310 nan 0.000 0.444 184 L N -1.812 119.417 121.223 0.009 0.000 0.602 184 L HA -0.039 4.285 4.340 -0.027 0.000 0.358 184 L C -0.820 176.036 176.870 -0.023 0.000 1.004 184 L CA 0.274 55.107 54.840 -0.011 0.000 1.221 184 L CB -0.836 41.219 42.059 -0.007 0.000 0.206 184 L HN 0.542 nan 8.230 nan 0.000 0.151 185 L N 3.089 124.284 121.223 -0.047 0.000 2.296 185 L HA 0.877 5.200 4.340 -0.027 0.000 0.286 185 L C 0.233 177.082 176.870 -0.033 0.000 1.023 185 L CA 0.549 55.371 54.840 -0.030 0.000 0.812 185 L CB 1.645 43.680 42.059 -0.041 0.000 1.223 185 L HN 0.638 nan 8.230 nan 0.000 0.421 186 A N 4.512 127.357 122.820 0.042 0.000 2.664 186 A HA 0.416 4.720 4.320 -0.027 0.000 0.338 186 A C -0.915 176.738 177.584 0.115 0.000 1.280 186 A CA -0.549 51.541 52.037 0.088 0.000 0.809 186 A CB -0.105 18.987 19.000 0.152 0.000 1.114 186 A HN 0.705 nan 8.150 nan 0.000 0.479 187 D N 4.016 124.453 120.400 0.063 0.000 2.344 187 D HA 0.313 4.937 4.640 -0.027 0.000 0.239 187 D C -1.749 174.499 176.300 -0.087 0.000 1.064 187 D CA -1.494 52.487 54.000 -0.032 0.000 0.829 187 D CB 2.262 43.052 40.800 -0.016 0.000 1.129 187 D HN 0.244 nan 8.370 nan 0.000 0.506 188 P HA -0.068 nan 4.420 nan 0.000 0.228 188 P C 0.910 178.122 177.300 -0.147 0.000 1.151 188 P CA 0.340 63.313 63.100 -0.212 0.000 0.770 188 P CB 0.304 31.730 31.700 -0.456 0.000 0.786 189 A N -0.823 121.806 122.820 -0.318 0.000 2.119 189 A HA 0.043 4.347 4.320 -0.027 0.000 0.217 189 A C 0.820 178.197 177.584 -0.345 0.000 1.153 189 A CA 0.317 52.107 52.037 -0.412 0.000 0.692 189 A CB -0.946 17.667 19.000 -0.645 0.000 0.799 189 A HN 0.166 nan 8.150 nan 0.000 0.458 190 F N -0.734 119.288 119.950 0.120 0.000 2.427 190 F HA 0.612 5.120 4.527 -0.032 0.000 0.346 190 F C -0.157 175.888 175.800 0.409 0.000 1.120 190 F CA -0.822 57.325 58.000 0.245 0.000 1.033 190 F CB 1.353 40.469 39.000 0.194 0.000 1.126 190 F HN -0.049 nan 8.300 nan 0.000 0.462 191 I N 4.260 125.182 120.570 0.587 0.000 2.436 191 I HA 0.355 4.509 4.170 -0.027 0.000 0.289 191 I C 0.714 176.999 176.117 0.279 0.000 1.010 191 I CA -0.405 61.185 61.300 0.484 0.000 1.098 191 I CB 1.598 39.831 38.000 0.389 0.000 1.266 191 I HN 0.699 nan 8.210 nan 0.000 0.434 192 R N 4.970 125.433 120.500 -0.063 0.000 2.075 192 R HA 0.371 4.695 4.340 -0.027 0.000 0.220 192 R C 0.147 176.242 176.300 -0.341 0.000 1.118 192 R CA 0.897 56.610 56.100 -0.645 0.000 0.986 192 R CB 0.342 29.836 30.300 -1.343 0.000 0.884 192 R HN 0.701 nan 8.270 nan 0.000 0.439 193 A N -0.514 122.177 122.820 -0.214 0.000 2.593 193 A HA 0.561 4.865 4.320 -0.027 0.000 0.290 193 A C -2.034 175.479 177.584 -0.118 0.000 1.126 193 A CA -0.775 51.023 52.037 -0.399 0.000 0.695 193 A CB 0.732 19.403 19.000 -0.548 0.000 1.290 193 A HN 0.387 nan 8.150 nan 0.000 0.414 194 W N -0.705 120.466 121.300 -0.215 0.000 3.107 194 W HA 0.646 5.316 4.660 0.018 0.000 0.331 194 W C -1.374 175.047 176.519 -0.164 0.000 1.204 194 W CA -1.195 56.055 57.345 -0.157 0.000 1.184 194 W CB 0.663 30.186 29.460 0.105 0.000 1.421 194 W HN 0.436 nan 8.180 nan 0.000 0.544 195 V N 3.756 123.728 119.914 0.097 0.000 2.529 195 V HA 0.416 4.519 4.120 -0.027 0.000 0.292 195 V C 1.118 177.313 176.094 0.169 0.000 1.028 195 V CA 1.699 64.037 62.300 0.063 0.000 1.074 195 V CB 0.192 32.103 31.823 0.146 0.000 0.958 195 V HN 1.463 nan 8.190 nan 0.000 0.481 196 G N 3.538 112.378 108.800 0.066 0.000 2.176 196 G HA2 -0.132 3.812 3.960 -0.027 0.000 0.232 196 G HA3 -0.132 3.812 3.960 -0.027 0.000 0.232 196 G C 0.487 175.446 174.900 0.099 0.000 0.986 196 G CA 0.091 45.259 45.100 0.114 0.000 0.643 196 G HN 1.230 nan 8.290 nan 0.000 0.522 197 G N -1.234 107.488 108.800 -0.130 0.000 2.714 197 G HA2 0.544 4.487 3.960 -0.027 0.000 0.197 197 G HA3 0.544 4.487 3.960 -0.027 0.000 0.197 197 G C 0.551 175.251 174.900 -0.334 0.000 1.449 197 G CA 0.604 45.404 45.100 -0.502 0.000 1.065 197 G HN 0.927 nan 8.290 nan 0.000 0.575 198 V N 0.221 119.836 119.914 -0.498 0.000 3.199 198 V HA 0.305 4.408 4.120 -0.027 0.000 0.331 198 V C 1.897 177.850 176.094 -0.234 0.000 1.446 198 V CA 0.542 62.736 62.300 -0.178 0.000 1.120 198 V CB 0.505 32.258 31.823 -0.117 0.000 1.051 198 V HN 0.811 nan 8.190 nan 0.000 0.495 199 G N 1.256 109.782 108.800 -0.456 0.000 2.559 199 G HA2 -0.214 3.730 3.960 -0.027 0.000 0.216 199 G HA3 -0.214 3.730 3.960 -0.027 0.000 0.216 199 G C 0.886 175.564 174.900 -0.370 0.000 1.126 199 G CA 0.905 45.740 45.100 -0.442 0.000 0.778 199 G HN 0.798 nan 8.290 nan 0.000 0.543 200 N N -1.686 116.749 118.700 -0.441 0.000 2.314 200 N HA 0.193 4.917 4.740 -0.027 0.000 0.200 200 N C -0.655 174.415 175.510 -0.733 0.000 1.135 200 N CA -0.330 52.374 53.050 -0.576 0.000 0.835 200 N CB 0.035 38.134 38.487 -0.648 0.000 0.989 200 N HN 0.286 nan 8.380 nan 0.000 0.478 201 Y N 0.150 120.344 120.300 -0.177 0.000 2.462 201 Y HA 0.349 4.881 4.550 -0.031 0.000 0.346 201 Y C 0.018 175.831 175.900 -0.144 0.000 0.976 201 Y CA -1.330 56.680 58.100 -0.151 0.000 1.044 201 Y CB 1.682 40.063 38.460 -0.132 0.000 1.230 201 Y HN -0.188 nan 8.280 nan 0.000 0.455 202 K N 3.636 124.013 120.400 -0.038 0.000 2.480 202 K HA 0.331 4.635 4.320 -0.027 0.000 0.241 202 K C -1.188 175.305 176.600 -0.179 0.000 1.261 202 K CA 0.022 56.177 56.287 -0.219 0.000 1.193 202 K CB -0.456 31.691 32.500 -0.588 0.000 1.598 202 K HN 0.541 nan 8.250 nan 0.000 0.278 203 L N 0.095 121.385 121.223 0.111 0.000 2.307 203 L HA 0.265 4.589 4.340 -0.027 0.000 0.282 203 L C 1.760 178.883 176.870 0.422 0.000 1.051 203 L CA -0.631 54.317 54.840 0.180 0.000 0.804 203 L CB 1.467 43.581 42.059 0.092 0.000 1.197 203 L HN 0.473 nan 8.230 nan 0.000 0.431 204 G N 2.001 111.064 108.800 0.439 0.000 2.469 204 G HA2 -0.245 3.699 3.960 -0.027 0.000 0.220 204 G HA3 -0.245 3.699 3.960 -0.027 0.000 0.220 204 G C 1.392 176.507 174.900 0.359 0.000 1.136 204 G CA 0.945 46.330 45.100 0.475 0.000 0.759 204 G HN 0.931 nan 8.290 nan 0.000 0.562 205 G N 0.538 109.460 108.800 0.203 0.000 2.462 205 G HA2 -0.232 3.711 3.960 -0.027 0.000 0.220 205 G HA3 -0.232 3.711 3.960 -0.027 0.000 0.220 205 G C 1.590 176.491 174.900 0.003 0.000 1.121 205 G CA 1.060 46.222 45.100 0.104 0.000 0.758 205 G HN 0.606 nan 8.290 nan 0.000 0.559 206 N N -1.185 117.435 118.700 -0.133 0.000 2.446 206 N HA 0.038 4.762 4.740 -0.027 0.000 0.179 206 N C 1.410 176.522 175.510 -0.662 0.000 1.054 206 N CA 0.437 53.200 53.050 -0.478 0.000 0.905 206 N CB -0.021 38.015 38.487 -0.751 0.000 0.973 206 N HN 0.467 nan 8.380 nan 0.000 0.448 207 Y N -0.086 120.242 120.300 0.046 0.000 2.441 207 Y HA 0.257 4.793 4.550 -0.023 0.000 0.288 207 Y C 2.544 178.480 175.900 0.060 0.000 1.118 207 Y CA 0.246 58.383 58.100 0.062 0.000 1.215 207 Y CB -0.581 37.941 38.460 0.105 0.000 1.118 207 Y HN -0.034 nan 8.280 nan 0.000 0.547 208 G N 1.490 110.390 108.800 0.167 0.000 2.476 208 G HA2 -0.224 3.720 3.960 -0.027 0.000 0.218 208 G HA3 -0.224 3.720 3.960 -0.027 0.000 0.218 208 G C -0.640 174.317 174.900 0.095 0.000 1.164 208 G CA 0.978 46.148 45.100 0.118 0.000 0.768 208 G HN 0.292 nan 8.290 nan 0.000 0.560 209 P HA -0.020 nan 4.420 nan 0.000 0.225 209 P C 2.049 179.423 177.300 0.123 0.000 1.148 209 P CA 1.717 64.871 63.100 0.091 0.000 0.779 209 P CB -0.118 31.633 31.700 0.086 0.000 0.780 210 T N -4.533 110.102 114.554 0.137 0.000 3.055 210 T HA -0.022 4.312 4.350 -0.027 0.000 0.265 210 T C 1.682 176.485 174.700 0.172 0.000 1.111 210 T CA 0.445 62.699 62.100 0.257 0.000 1.118 210 T CB -1.170 67.894 68.868 0.326 0.000 0.909 210 T HN -0.135 nan 8.240 nan 0.000 0.501 211 V N 1.519 121.502 119.914 0.115 0.000 2.287 211 V HA -0.097 4.007 4.120 -0.027 0.000 0.248 211 V C 2.565 178.673 176.094 0.023 0.000 1.053 211 V CA 1.731 64.073 62.300 0.071 0.000 1.027 211 V CB -0.930 30.930 31.823 0.062 0.000 0.646 211 V HN 0.438 nan 8.190 nan 0.000 0.447 212 L N 0.035 121.264 121.223 0.010 0.000 2.083 212 L HA -0.087 4.237 4.340 -0.027 0.000 0.209 212 L C 2.299 179.084 176.870 -0.141 0.000 1.083 212 L CA 1.750 56.569 54.840 -0.035 0.000 0.752 212 L CB -0.433 41.622 42.059 -0.008 0.000 0.899 212 L HN 0.153 nan 8.230 nan 0.000 0.433 213 V N -0.609 119.181 119.914 -0.206 0.000 2.427 213 V HA -0.261 3.842 4.120 -0.027 0.000 0.248 213 V C 2.530 178.425 176.094 -0.332 0.000 1.051 213 V CA 1.632 63.635 62.300 -0.495 0.000 1.048 213 V CB -0.752 30.794 31.823 -0.462 0.000 0.666 213 V HN 0.546 nan 8.190 nan 0.000 0.456 214 Q N 0.120 119.836 119.800 -0.139 0.000 2.119 214 Q HA -0.193 4.131 4.340 -0.027 0.000 0.201 214 Q C 2.229 178.185 176.000 -0.074 0.000 0.972 214 Q CA 1.679 57.434 55.803 -0.081 0.000 0.847 214 Q CB -0.348 28.398 28.738 0.012 0.000 0.903 214 Q HN 0.548 nan 8.270 nan 0.000 0.433 215 Q N -0.037 119.725 119.800 -0.064 0.000 2.167 215 Q HA -0.143 4.181 4.340 -0.027 0.000 0.202 215 Q C 1.809 177.777 176.000 -0.054 0.000 0.970 215 Q CA 1.527 57.304 55.803 -0.043 0.000 0.855 215 Q CB -0.096 28.627 28.738 -0.025 0.000 0.911 215 Q HN 0.468 nan 8.270 nan 0.000 0.438 216 E N 0.666 120.805 120.200 -0.101 0.000 2.152 216 E HA -0.051 4.283 4.350 -0.027 0.000 0.192 216 E C 1.698 178.262 176.600 -0.059 0.000 0.983 216 E CA 1.114 57.466 56.400 -0.079 0.000 0.818 216 E CB -0.116 29.496 29.700 -0.147 0.000 0.758 216 E HN 0.277 nan 8.360 nan 0.000 0.467 217 A N 0.330 123.089 122.820 -0.101 0.000 1.897 217 A HA -0.073 4.231 4.320 -0.027 0.000 0.215 217 A C 2.223 179.787 177.584 -0.033 0.000 1.181 217 A CA 1.155 53.149 52.037 -0.072 0.000 0.620 217 A CB -0.641 18.293 19.000 -0.110 0.000 0.821 217 A HN 0.321 nan 8.150 nan 0.000 0.443 218 L N -0.017 121.188 121.223 -0.029 0.000 2.083 218 L HA -0.209 4.115 4.340 -0.027 0.000 0.209 218 L C 2.479 179.349 176.870 -0.001 0.000 1.083 218 L CA 1.944 56.778 54.840 -0.009 0.000 0.752 218 L CB -0.443 41.611 42.059 -0.007 0.000 0.899 218 L HN 0.592 nan 8.230 nan 0.000 0.433 219 K N 0.001 120.400 120.400 -0.002 0.000 2.487 219 K HA -0.040 4.264 4.320 -0.027 0.000 0.192 219 K C 1.506 178.113 176.600 0.011 0.000 1.027 219 K CA 0.516 56.807 56.287 0.007 0.000 1.054 219 K CB 0.065 32.570 32.500 0.008 0.000 0.824 219 K HN 0.193 nan 8.250 nan 0.000 0.510 220 R N 0.483 120.988 120.500 0.009 0.000 2.466 220 R HA 0.119 4.442 4.340 -0.027 0.000 0.279 220 R C 0.146 176.453 176.300 0.011 0.000 0.976 220 R CA 0.354 56.462 56.100 0.014 0.000 1.081 220 R CB 0.722 31.035 30.300 0.020 0.000 1.215 220 R HN 0.496 nan 8.270 nan 0.000 0.546 221 G N 0.582 109.389 108.800 0.012 0.000 2.176 221 G HA2 -0.284 3.660 3.960 -0.027 0.000 0.252 221 G HA3 -0.284 3.660 3.960 -0.027 0.000 0.252 221 G C -0.043 174.866 174.900 0.015 0.000 1.024 221 G CA 0.068 45.178 45.100 0.015 0.000 0.755 221 G HN 0.376 nan 8.290 nan 0.000 0.507 222 C N -1.074 118.231 119.300 0.008 0.000 2.634 222 C HA 0.639 5.083 4.460 -0.027 0.000 0.313 222 C C 1.399 176.396 174.990 0.012 0.000 1.198 222 C CA -0.509 58.513 59.018 0.007 0.000 1.605 222 C CB 1.952 29.685 27.740 -0.010 0.000 2.196 222 C HN 0.550 nan 8.230 nan 0.000 0.486 223 E N -0.180 120.039 120.200 0.031 0.000 2.250 223 E HA 0.025 4.358 4.350 -0.027 0.000 0.192 223 E C 0.458 177.078 176.600 0.033 0.000 0.986 223 E CA 0.866 57.290 56.400 0.039 0.000 0.849 223 E CB 0.357 30.099 29.700 0.070 0.000 0.797 223 E HN 0.631 nan 8.360 nan 0.000 0.482 224 Q N -0.733 119.080 119.800 0.022 0.000 2.615 224 Q HA 0.485 4.809 4.340 -0.027 0.000 0.298 224 Q C -1.719 174.233 176.000 -0.079 0.000 1.023 224 Q CA -0.810 54.995 55.803 0.004 0.000 0.768 224 Q CB 3.094 31.868 28.738 0.061 0.000 1.500 224 Q HN 0.011 nan 8.270 nan 0.000 0.441 225 V N 1.793 121.605 119.914 -0.170 0.000 2.459 225 V HA 0.516 4.619 4.120 -0.027 0.000 0.295 225 V C -1.487 174.347 176.094 -0.433 0.000 1.029 225 V CA -0.695 61.364 62.300 -0.402 0.000 0.874 225 V CB 1.418 32.778 31.823 -0.771 0.000 0.985 225 V HN 0.607 nan 8.190 nan 0.000 0.438 226 L N 8.210 129.248 121.223 -0.308 0.000 2.255 226 L HA 0.572 4.895 4.340 -0.027 0.000 0.289 226 L C -0.860 175.924 176.870 -0.144 0.000 1.046 226 L CA -0.250 54.506 54.840 -0.140 0.000 0.816 226 L CB 0.740 42.777 42.059 -0.037 0.000 1.197 226 L HN 0.764 nan 8.230 nan 0.000 0.427 227 W N 6.846 128.193 121.300 0.079 0.000 2.485 227 W HA 0.401 5.046 4.660 -0.025 0.000 0.315 227 W C -0.354 176.233 176.519 0.113 0.000 1.304 227 W CA -0.428 56.978 57.345 0.101 0.000 1.345 227 W CB 0.282 29.787 29.460 0.075 0.000 1.368 227 W HN 0.335 nan 8.180 nan 0.000 0.497 228 L N 4.246 125.683 121.223 0.357 0.000 2.334 228 L HA 0.445 4.769 4.340 -0.027 0.000 0.277 228 L C -0.547 176.543 176.870 0.367 0.000 1.075 228 L CA -1.155 53.851 54.840 0.278 0.000 0.804 228 L CB 0.630 42.776 42.059 0.145 0.000 1.174 228 L HN 0.326 nan 8.230 nan 0.000 0.438 229 Y N 1.555 121.968 120.300 0.189 0.000 2.492 229 Y HA 0.661 5.190 4.550 -0.035 0.000 0.346 229 Y C 0.298 176.302 175.900 0.174 0.000 0.997 229 Y CA -0.050 58.156 58.100 0.176 0.000 1.025 229 Y CB 1.982 40.524 38.460 0.135 0.000 1.263 229 Y HN 0.762 nan 8.280 nan 0.000 0.454 230 G N 5.052 113.432 108.800 -0.700 0.000 2.829 230 G HA2 -0.207 3.737 3.960 -0.027 0.000 0.628 230 G HA3 -0.207 3.737 3.960 -0.027 0.000 0.628 230 G C -2.324 172.503 174.900 -0.122 0.000 1.412 230 G CA -0.505 44.289 45.100 -0.511 0.000 0.864 230 G HN 0.543 nan 8.290 nan 0.000 0.544 231 P HA 0.080 nan 4.420 nan 0.000 0.223 231 P C 1.041 178.230 177.300 -0.186 0.000 1.151 231 P CA 1.711 64.752 63.100 -0.099 0.000 0.787 231 P CB 0.055 31.702 31.700 -0.088 0.000 0.788 232 D N -2.634 117.693 120.400 -0.122 0.000 2.342 232 D HA -0.040 4.584 4.640 -0.027 0.000 0.221 232 D C -0.318 175.967 176.300 -0.024 0.000 1.101 232 D CA -0.489 53.441 54.000 -0.116 0.000 0.837 232 D CB -1.618 39.159 40.800 -0.038 0.000 0.938 232 D HN 0.286 nan 8.370 nan 0.000 0.508 233 H N 0.430 119.525 119.070 0.042 0.000 2.591 233 H HA -0.166 4.373 4.556 -0.029 0.000 0.325 233 H C -0.504 174.861 175.328 0.061 0.000 1.096 233 H CA 0.014 56.108 56.048 0.076 0.000 1.108 233 H CB -1.660 28.183 29.762 0.136 0.000 1.590 233 H HN 0.367 nan 8.280 nan 0.000 0.399 234 Q N 1.395 121.312 119.800 0.195 0.000 2.313 234 Q HA 0.198 4.522 4.340 -0.027 0.000 0.266 234 Q C -0.037 176.056 176.000 0.156 0.000 0.989 234 Q CA -0.479 55.419 55.803 0.159 0.000 0.890 234 Q CB 0.860 29.713 28.738 0.192 0.000 1.200 234 Q HN 0.244 nan 8.270 nan 0.000 0.396 235 L N 3.003 124.278 121.223 0.085 0.000 2.385 235 L HA 0.051 4.375 4.340 -0.027 0.000 0.281 235 L C 1.391 178.295 176.870 0.056 0.000 1.106 235 L CA 0.509 55.386 54.840 0.061 0.000 0.856 235 L CB 0.550 42.603 42.059 -0.010 0.000 1.186 235 L HN 0.834 nan 8.230 nan 0.000 0.453 236 T N -0.722 113.898 114.554 0.111 0.000 3.082 236 T HA 0.290 4.624 4.350 -0.027 0.000 0.235 236 T C 0.530 175.257 174.700 0.046 0.000 0.991 236 T CA -0.080 62.059 62.100 0.065 0.000 1.220 236 T CB 0.369 69.280 68.868 0.073 0.000 0.909 236 T HN 0.370 nan 8.240 nan 0.000 0.424 237 E N 0.179 120.475 120.200 0.160 0.000 2.416 237 E HA 0.621 4.955 4.350 -0.027 0.000 0.273 237 E C -1.690 175.089 176.600 0.297 0.000 0.935 237 E CA -0.830 55.683 56.400 0.187 0.000 0.784 237 E CB 2.861 32.659 29.700 0.164 0.000 1.301 237 E HN 0.112 nan 8.360 nan 0.000 0.454 238 V N 2.032 122.085 119.914 0.231 0.000 2.304 238 V HA 0.421 4.525 4.120 -0.027 0.000 0.278 238 V C 0.908 177.146 176.094 0.240 0.000 1.018 238 V CA 0.670 63.081 62.300 0.186 0.000 0.814 238 V CB 0.282 32.180 31.823 0.125 0.000 1.021 238 V HN 0.970 nan 8.190 nan 0.000 0.440 239 G N 5.451 114.436 108.800 0.308 0.000 2.620 239 G HA2 -0.348 3.596 3.960 -0.027 0.000 0.315 239 G HA3 -0.348 3.596 3.960 -0.027 0.000 0.315 239 G C 0.769 175.920 174.900 0.418 0.000 1.179 239 G CA 0.796 46.119 45.100 0.370 0.000 0.971 239 G HN 1.306 nan 8.290 nan 0.000 0.544 240 T N -1.716 113.010 114.554 0.287 0.000 3.275 240 T HA 0.735 5.069 4.350 -0.027 0.000 0.265 240 T C 0.312 175.116 174.700 0.173 0.000 0.978 240 T CA 0.361 62.617 62.100 0.261 0.000 0.923 240 T CB -0.095 68.933 68.868 0.267 0.000 1.126 240 T HN 0.560 nan 8.240 nan 0.000 0.538 241 M N 1.261 120.956 119.600 0.159 0.000 2.619 241 M HA 0.470 4.934 4.480 -0.027 0.000 0.297 241 M C -0.644 175.720 176.300 0.105 0.000 1.229 241 M CA -0.925 54.443 55.300 0.113 0.000 0.860 241 M CB 2.056 34.718 32.600 0.103 0.000 1.741 241 M HN -0.021 nan 8.290 nan 0.000 0.462 242 N N 1.316 120.070 118.700 0.090 0.000 2.513 242 N HA 0.491 5.215 4.740 -0.027 0.000 0.274 242 N C -1.306 174.244 175.510 0.066 0.000 1.189 242 N CA -0.196 52.879 53.050 0.043 0.000 0.975 242 N CB 1.723 40.227 38.487 0.029 0.000 1.157 242 N HN 0.595 nan 8.380 nan 0.000 0.465 243 I N 1.119 121.651 120.570 -0.064 0.000 2.460 243 I HA 0.439 4.593 4.170 -0.027 0.000 0.298 243 I C -1.267 174.657 176.117 -0.322 0.000 0.989 243 I CA -0.615 60.631 61.300 -0.091 0.000 1.173 243 I CB 0.683 38.635 38.000 -0.079 0.000 1.338 243 I HN 0.271 nan 8.210 nan 0.000 0.456 244 F N 5.409 125.057 119.950 -0.503 0.000 2.565 244 F HA 0.581 5.092 4.527 -0.026 0.000 0.313 244 F C -0.649 174.735 175.800 -0.694 0.000 1.091 244 F CA -0.629 56.949 58.000 -0.703 0.000 0.915 244 F CB 2.182 40.416 39.000 -1.278 0.000 1.208 244 F HN -0.024 nan 8.300 nan 0.000 0.453 245 V N 3.025 122.722 119.914 -0.362 0.000 2.531 245 V HA 0.280 4.383 4.120 -0.027 0.000 0.301 245 V C -1.542 174.404 176.094 -0.247 0.000 1.034 245 V CA -0.953 61.095 62.300 -0.420 0.000 0.865 245 V CB 1.778 33.077 31.823 -0.874 0.000 0.995 245 V HN 0.551 nan 8.190 nan 0.000 0.424 246 Y N 7.294 127.513 120.300 -0.135 0.000 2.369 246 Y HA 0.744 5.277 4.550 -0.028 0.000 0.337 246 Y C -0.854 175.120 175.900 0.123 0.000 0.961 246 Y CA -1.512 56.599 58.100 0.019 0.000 1.186 246 Y CB 1.024 39.560 38.460 0.126 0.000 1.139 246 Y HN 0.783 nan 8.280 nan 0.000 0.494 247 W N 2.613 123.881 121.300 -0.054 0.000 2.923 247 W HA 0.633 5.276 4.660 -0.027 0.000 0.373 247 W C -1.910 174.545 176.519 -0.107 0.000 1.205 247 W CA -1.697 55.579 57.345 -0.115 0.000 1.180 247 W CB 0.237 29.706 29.460 0.015 0.000 1.477 247 W HN 0.250 nan 8.180 nan 0.000 0.581 248 T N 2.267 116.877 114.554 0.092 0.000 2.753 248 T HA 0.199 4.533 4.350 -0.027 0.000 0.297 248 T C -0.027 174.515 174.700 -0.264 0.000 0.981 248 T CA -0.154 61.920 62.100 -0.044 0.000 0.956 248 T CB -0.037 68.795 68.868 -0.059 0.000 0.936 248 T HN 0.459 nan 8.240 nan 0.000 0.463 249 H N 2.158 120.965 119.070 -0.437 0.000 2.598 249 H HA 0.093 4.633 4.556 -0.027 0.000 0.371 249 H C 1.033 176.114 175.328 -0.412 0.000 1.468 249 H CA -0.032 55.608 56.048 -0.680 0.000 1.454 249 H CB 0.822 30.371 29.762 -0.355 0.000 1.579 249 H HN 0.693 nan 8.280 nan 0.000 0.611 250 E N -0.258 119.354 120.200 -0.980 0.000 2.463 250 E HA -0.153 4.180 4.350 -0.027 0.000 0.201 250 E C 0.430 176.804 176.600 -0.376 0.000 1.045 250 E CA 1.056 57.077 56.400 -0.632 0.000 0.872 250 E CB 0.060 29.362 29.700 -0.663 0.000 0.797 250 E HN 0.525 nan 8.360 nan 0.000 0.538 251 D N -1.398 118.825 120.400 -0.295 0.000 2.363 251 D HA 0.100 4.723 4.640 -0.027 0.000 0.214 251 D C 1.228 177.493 176.300 -0.059 0.000 1.093 251 D CA 0.433 54.364 54.000 -0.116 0.000 0.837 251 D CB 0.406 41.189 40.800 -0.028 0.000 0.948 251 D HN 0.103 nan 8.370 nan 0.000 0.507 252 G N -0.444 108.310 108.800 -0.078 0.000 2.176 252 G HA2 -0.261 3.683 3.960 -0.027 0.000 0.253 252 G HA3 -0.261 3.683 3.960 -0.027 0.000 0.253 252 G C 0.128 175.030 174.900 0.003 0.000 0.979 252 G CA 0.265 45.341 45.100 -0.040 0.000 0.641 252 G HN 0.394 nan 8.290 nan 0.000 0.530 253 V N 1.811 121.748 119.914 0.038 0.000 2.465 253 V HA 0.603 4.707 4.120 -0.027 0.000 0.279 253 V C 0.786 176.951 176.094 0.118 0.000 1.045 253 V CA -0.696 61.658 62.300 0.090 0.000 0.938 253 V CB 1.604 33.500 31.823 0.121 0.000 0.986 253 V HN 0.456 nan 8.190 nan 0.000 0.467 254 L N 6.199 127.502 121.223 0.132 0.000 2.410 254 L HA 0.409 4.733 4.340 -0.027 0.000 0.273 254 L C 0.182 177.218 176.870 0.278 0.000 1.144 254 L CA 0.705 55.627 54.840 0.136 0.000 0.863 254 L CB 0.028 42.146 42.059 0.098 0.000 1.140 254 L HN 0.944 nan 8.230 nan 0.000 0.463 255 E N 3.977 124.371 120.200 0.323 0.000 2.433 255 E HA 0.584 4.918 4.350 -0.027 0.000 0.278 255 E C -1.746 175.157 176.600 0.505 0.000 0.976 255 E CA -1.081 55.593 56.400 0.458 0.000 0.793 255 E CB 1.538 31.473 29.700 0.391 0.000 1.311 255 E HN 0.412 nan 8.360 nan 0.000 0.460 256 L N 2.013 123.546 121.223 0.516 0.000 2.319 256 L HA 0.629 4.953 4.340 -0.027 0.000 0.281 256 L C -1.538 175.505 176.870 0.288 0.000 1.005 256 L CA -0.801 54.301 54.840 0.437 0.000 0.828 256 L CB 1.577 43.987 42.059 0.584 0.000 1.227 256 L HN 0.575 nan 8.230 nan 0.000 0.415 257 V N 4.686 124.656 119.914 0.094 0.000 2.769 257 V HA 0.822 4.925 4.120 -0.027 0.000 0.312 257 V C -0.705 175.233 176.094 -0.260 0.000 1.061 257 V CA 0.025 62.298 62.300 -0.045 0.000 0.931 257 V CB 2.385 34.185 31.823 -0.038 0.000 1.010 257 V HN 0.916 nan 8.190 nan 0.000 0.433 258 T N 6.316 120.661 114.554 -0.349 0.000 2.923 258 T HA 0.602 4.936 4.350 -0.027 0.000 0.311 258 T C -3.047 171.439 174.700 -0.357 0.000 1.183 258 T CA -1.405 60.330 62.100 -0.609 0.000 1.020 258 T CB 2.257 70.382 68.868 -1.238 0.000 1.165 258 T HN 0.550 nan 8.240 nan 0.000 0.482 259 P HA 0.237 nan 4.420 nan 0.000 0.268 259 P C -2.429 174.767 177.300 -0.174 0.000 1.205 259 P CA -0.888 62.101 63.100 -0.184 0.000 0.771 259 P CB 0.097 31.707 31.700 -0.149 0.000 0.858 260 P HA 0.123 nan 4.420 nan 0.000 0.276 260 P C -0.477 176.752 177.300 -0.117 0.000 1.261 260 P CA -0.120 62.917 63.100 -0.105 0.000 0.800 260 P CB 0.775 32.435 31.700 -0.066 0.000 1.066 261 L N 1.914 123.068 121.223 -0.116 0.000 2.423 261 L HA 0.216 4.540 4.340 -0.027 0.000 0.249 261 L C 1.427 178.223 176.870 -0.123 0.000 1.276 261 L CA 0.080 54.838 54.840 -0.137 0.000 1.199 261 L CB -1.349 40.627 42.059 -0.138 0.000 1.407 261 L HN 0.486 nan 8.230 nan 0.000 0.410 262 N N -0.102 118.526 118.700 -0.119 0.000 2.214 262 N HA 0.187 4.910 4.740 -0.027 0.000 0.214 262 N C 1.103 176.540 175.510 -0.122 0.000 1.132 262 N CA 0.410 53.405 53.050 -0.093 0.000 0.856 262 N CB 0.855 39.313 38.487 -0.047 0.000 1.020 262 N HN 0.518 nan 8.380 nan 0.000 0.509 263 G N 0.688 109.376 108.800 -0.186 0.000 2.391 263 G HA2 -0.310 3.633 3.960 -0.027 0.000 0.204 263 G HA3 -0.310 3.633 3.960 -0.027 0.000 0.204 263 G C 0.763 175.471 174.900 -0.321 0.000 1.012 263 G CA 0.185 45.145 45.100 -0.233 0.000 0.651 263 G HN 0.486 nan 8.290 nan 0.000 0.494 264 V N -0.573 119.135 119.914 -0.343 0.000 3.650 264 V HA 0.555 4.659 4.120 -0.027 0.000 0.271 264 V C 0.771 176.664 176.094 -0.335 0.000 1.281 264 V CA -0.100 61.943 62.300 -0.428 0.000 1.120 264 V CB -0.030 31.418 31.823 -0.624 0.000 0.856 264 V HN 0.301 nan 8.190 nan 0.000 0.443 265 I N 2.046 122.449 120.570 -0.277 0.000 2.412 265 I HA 0.426 4.580 4.170 -0.027 0.000 0.296 265 I C -0.329 175.643 176.117 -0.242 0.000 0.987 265 I CA -1.034 60.129 61.300 -0.229 0.000 1.180 265 I CB 1.721 39.606 38.000 -0.191 0.000 1.340 265 I HN 0.066 nan 8.210 nan 0.000 0.455 266 L N 8.780 129.881 121.223 -0.203 0.000 2.313 266 L HA 0.364 4.688 4.340 -0.027 0.000 0.282 266 L C -2.002 174.773 176.870 -0.158 0.000 1.092 266 L CA -1.508 53.218 54.840 -0.190 0.000 0.831 266 L CB 1.109 43.093 42.059 -0.124 0.000 1.159 266 L HN 0.298 nan 8.230 nan 0.000 0.442 267 P HA 0.078 nan 4.420 nan 0.000 0.259 267 P C 0.261 177.499 177.300 -0.104 0.000 1.635 267 P CA -0.179 62.836 63.100 -0.141 0.000 1.199 267 P CB -0.092 31.514 31.700 -0.157 0.000 1.850 268 G N 2.015 110.771 108.800 -0.073 0.000 2.441 268 G HA2 0.150 4.093 3.960 -0.027 0.000 0.243 268 G HA3 0.150 4.093 3.960 -0.027 0.000 0.243 268 G C 1.193 176.065 174.900 -0.045 0.000 1.281 268 G CA -0.563 44.513 45.100 -0.041 0.000 0.854 268 G HN 0.195 nan 8.290 nan 0.000 0.560 269 V N 2.584 122.472 119.914 -0.044 0.000 2.379 269 V HA -0.151 3.953 4.120 -0.027 0.000 0.245 269 V C 2.896 178.971 176.094 -0.031 0.000 1.044 269 V CA 1.409 63.665 62.300 -0.072 0.000 1.036 269 V CB -0.471 31.314 31.823 -0.063 0.000 0.664 269 V HN 0.540 nan 8.190 nan 0.000 0.453 270 V N 0.262 120.200 119.914 0.040 0.000 2.358 270 V HA -0.219 3.885 4.120 -0.027 0.000 0.246 270 V C 2.568 178.646 176.094 -0.027 0.000 1.047 270 V CA 2.183 64.498 62.300 0.025 0.000 1.035 270 V CB -0.836 30.982 31.823 -0.008 0.000 0.658 270 V HN 0.510 nan 8.190 nan 0.000 0.452 271 R N 0.252 120.787 120.500 0.058 0.000 2.096 271 R HA -0.291 4.033 4.340 -0.027 0.000 0.240 271 R C 2.393 178.773 176.300 0.133 0.000 1.139 271 R CA 2.421 58.651 56.100 0.217 0.000 0.952 271 R CB -0.305 30.083 30.300 0.147 0.000 0.854 271 R HN 0.482 nan 8.270 nan 0.000 0.436 272 Q N 0.329 120.127 119.800 -0.003 0.000 2.124 272 Q HA -0.057 4.267 4.340 -0.027 0.000 0.202 272 Q C 1.928 177.871 176.000 -0.095 0.000 0.977 272 Q CA 2.315 58.085 55.803 -0.054 0.000 0.850 272 Q CB -0.063 28.606 28.738 -0.114 0.000 0.901 272 Q HN 0.329 nan 8.270 nan 0.000 0.429 273 S N -0.169 115.420 115.700 -0.184 0.000 2.383 273 S HA -0.033 4.420 4.470 -0.027 0.000 0.227 273 S C 1.728 176.273 174.600 -0.091 0.000 1.026 273 S CA 1.001 59.048 58.200 -0.254 0.000 0.981 273 S CB -0.196 62.836 63.200 -0.280 0.000 0.818 273 S HN 0.380 nan 8.310 nan 0.000 0.472 274 L N 0.788 121.863 121.223 -0.247 0.000 2.109 274 L HA -0.004 4.320 4.340 -0.027 0.000 0.207 274 L C 2.164 178.926 176.870 -0.179 0.000 1.086 274 L CA 0.874 55.373 54.840 -0.570 0.000 0.760 274 L CB -0.558 40.862 42.059 -1.064 0.000 0.910 274 L HN 0.282 nan 8.230 nan 0.000 0.437 275 L N -0.462 120.777 121.223 0.027 0.000 2.056 275 L HA -0.186 4.138 4.340 -0.027 0.000 0.207 275 L C 2.246 179.139 176.870 0.038 0.000 1.078 275 L CA 0.998 55.901 54.840 0.107 0.000 0.749 275 L CB -0.511 41.618 42.059 0.117 0.000 0.901 275 L HN 0.242 nan 8.230 nan 0.000 0.433 276 D N -0.220 120.214 120.400 0.058 0.000 2.097 276 D HA -0.187 4.436 4.640 -0.027 0.000 0.195 276 D C 2.296 178.620 176.300 0.040 0.000 0.989 276 D CA 1.404 55.475 54.000 0.119 0.000 0.827 276 D CB -0.083 40.910 40.800 0.321 0.000 0.966 276 D HN 0.249 nan 8.370 nan 0.000 0.456 277 M N 0.423 120.029 119.600 0.010 0.000 2.099 277 M HA -0.111 4.353 4.480 -0.027 0.000 0.262 277 M C 2.232 177.968 176.300 -0.940 0.000 1.067 277 M CA 1.484 56.614 55.300 -0.283 0.000 1.124 277 M CB -0.081 32.453 32.600 -0.111 0.000 1.353 277 M HN -0.021 nan 8.290 nan 0.000 0.410 278 A N -0.631 121.755 122.820 -0.722 0.000 1.969 278 A HA -0.218 4.086 4.320 -0.027 0.000 0.218 278 A C 1.935 179.246 177.584 -0.454 0.000 1.169 278 A CA 1.757 53.334 52.037 -0.767 0.000 0.635 278 A CB -0.632 18.301 19.000 -0.112 0.000 0.810 278 A HN 0.484 nan 8.150 nan 0.000 0.445 279 Q N -0.232 119.423 119.800 -0.241 0.000 2.123 279 Q HA -0.086 4.237 4.340 -0.027 0.000 0.199 279 Q C 1.924 177.866 176.000 -0.096 0.000 0.966 279 Q CA 2.418 58.151 55.803 -0.117 0.000 0.845 279 Q CB -0.828 27.887 28.738 -0.038 0.000 0.907 279 Q HN 0.546 nan 8.270 nan 0.000 0.439 280 T N -0.160 114.321 114.554 -0.121 0.000 2.821 280 T HA -0.129 4.205 4.350 -0.027 0.000 0.267 280 T C 0.942 175.697 174.700 0.092 0.000 1.046 280 T CA 1.211 63.296 62.100 -0.025 0.000 1.139 280 T CB -0.351 68.506 68.868 -0.018 0.000 0.871 280 T HN 0.387 nan 8.240 nan 0.000 0.454 281 W N 1.035 122.296 121.300 -0.064 0.000 2.358 281 W HA 0.199 4.843 4.660 -0.026 0.000 0.303 281 W C 2.134 178.579 176.519 -0.123 0.000 1.208 281 W CA 0.705 57.989 57.345 -0.101 0.000 1.274 281 W CB -1.423 27.941 29.460 -0.161 0.000 1.138 281 W HN 0.461 nan 8.180 nan 0.000 0.515 282 G N 0.400 109.231 108.800 0.052 0.000 2.225 282 G HA2 -0.367 3.576 3.960 -0.027 0.000 0.267 282 G HA3 -0.367 3.576 3.960 -0.027 0.000 0.267 282 G C 0.880 175.777 174.900 -0.005 0.000 1.024 282 G CA 0.788 45.884 45.100 -0.006 0.000 0.784 282 G HN 0.405 nan 8.290 nan 0.000 0.507 283 E N -1.395 118.766 120.200 -0.064 0.000 2.190 283 E HA 0.304 4.638 4.350 -0.027 0.000 0.191 283 E C 0.880 177.591 176.600 0.185 0.000 0.978 283 E CA 0.989 57.422 56.400 0.055 0.000 0.839 283 E CB 0.147 29.933 29.700 0.143 0.000 0.787 283 E HN 0.819 nan 8.360 nan 0.000 0.473 284 F N -1.771 118.314 119.950 0.225 0.000 2.664 284 F HA 0.485 4.996 4.527 -0.028 0.000 0.317 284 F C -0.454 175.468 175.800 0.203 0.000 1.108 284 F CA -1.650 56.485 58.000 0.225 0.000 0.957 284 F CB 0.772 39.961 39.000 0.314 0.000 1.365 284 F HN -0.421 nan 8.300 nan 0.000 0.475 285 R N 1.293 122.050 120.500 0.429 0.000 2.491 285 R HA 0.560 4.883 4.340 -0.027 0.000 0.283 285 R C -1.682 174.843 176.300 0.375 0.000 1.072 285 R CA -0.189 56.090 56.100 0.297 0.000 1.048 285 R CB 0.873 31.322 30.300 0.248 0.000 0.983 285 R HN 0.697 nan 8.270 nan 0.000 0.450 286 V N 6.315 126.371 119.914 0.237 0.000 2.409 286 V HA 0.330 4.434 4.120 -0.027 0.000 0.290 286 V C -0.206 175.979 176.094 0.151 0.000 1.017 286 V CA -0.610 61.833 62.300 0.238 0.000 0.841 286 V CB 1.336 33.259 31.823 0.166 0.000 1.003 286 V HN 0.661 nan 8.190 nan 0.000 0.426 287 V N 1.668 121.665 119.914 0.138 0.000 3.160 287 V HA 0.737 4.841 4.120 -0.027 0.000 0.310 287 V C -0.784 175.319 176.094 0.014 0.000 1.181 287 V CA -0.979 61.362 62.300 0.069 0.000 1.047 287 V CB 2.565 34.424 31.823 0.060 0.000 1.068 287 V HN 0.749 nan 8.190 nan 0.000 0.441 288 E N 1.662 121.853 120.200 -0.015 0.000 2.145 288 E HA 0.731 5.065 4.350 -0.027 0.000 0.262 288 E C -0.519 176.056 176.600 -0.042 0.000 0.883 288 E CA -0.515 55.848 56.400 -0.062 0.000 0.748 288 E CB 2.013 31.673 29.700 -0.066 0.000 1.140 288 E HN 0.632 nan 8.360 nan 0.000 0.417 289 R N 0.915 121.385 120.500 -0.050 0.000 2.921 289 R HA 0.200 4.523 4.340 -0.027 0.000 0.268 289 R C -0.738 175.559 176.300 -0.005 0.000 1.008 289 R CA -0.641 55.450 56.100 -0.014 0.000 0.876 289 R CB 1.064 31.365 30.300 0.002 0.000 1.395 289 R HN 0.399 nan 8.270 nan 0.000 0.443 290 T N 2.293 116.870 114.554 0.039 0.000 2.492 290 T HA -0.025 4.309 4.350 -0.027 0.000 0.208 290 T C 0.267 175.036 174.700 0.115 0.000 1.111 290 T CA 0.809 62.959 62.100 0.083 0.000 3.905 290 T CB -1.586 67.346 68.868 0.106 0.000 0.581 290 T HN 0.156 nan 8.240 nan 0.000 0.206 291 I N 2.867 123.475 120.570 0.063 0.000 2.307 291 I HA 0.234 4.388 4.170 -0.027 0.000 0.287 291 I C 1.038 177.204 176.117 0.082 0.000 1.054 291 I CA -0.710 60.635 61.300 0.076 0.000 1.218 291 I CB 0.594 38.558 38.000 -0.061 0.000 1.398 291 I HN 0.301 nan 8.210 nan 0.000 0.475 292 T N 2.138 116.765 114.554 0.123 0.000 2.943 292 T HA 0.351 4.684 4.350 -0.027 0.000 0.284 292 T C 1.099 175.836 174.700 0.061 0.000 1.015 292 T CA -0.927 61.227 62.100 0.089 0.000 1.042 292 T CB 1.886 70.803 68.868 0.081 0.000 1.055 292 T HN 0.302 nan 8.240 nan 0.000 0.500 293 M N 0.564 120.163 119.600 -0.003 0.000 2.296 293 M HA 0.021 4.484 4.480 -0.027 0.000 0.265 293 M C 2.105 178.371 176.300 -0.057 0.000 1.064 293 M CA 1.409 56.627 55.300 -0.136 0.000 1.109 293 M CB -1.214 31.127 32.600 -0.431 0.000 1.396 293 M HN 0.850 nan 8.290 nan 0.000 0.430 294 K N 0.263 120.670 120.400 0.013 0.000 2.026 294 K HA -0.188 4.116 4.320 -0.027 0.000 0.208 294 K C 1.895 178.531 176.600 0.060 0.000 1.048 294 K CA 1.405 57.715 56.287 0.037 0.000 0.929 294 K CB 0.070 32.590 32.500 0.033 0.000 0.713 294 K HN 0.398 nan 8.250 nan 0.000 0.439 295 Q N 0.304 120.166 119.800 0.104 0.000 2.119 295 Q HA -0.149 4.175 4.340 -0.027 0.000 0.201 295 Q C 2.124 178.273 176.000 0.248 0.000 0.972 295 Q CA 1.096 56.990 55.803 0.152 0.000 0.847 295 Q CB -0.050 28.850 28.738 0.270 0.000 0.903 295 Q HN 0.223 nan 8.270 nan 0.000 0.433 296 L N 0.463 121.849 121.223 0.270 0.000 2.027 296 L HA -0.133 4.191 4.340 -0.027 0.000 0.206 296 L C 1.918 178.884 176.870 0.160 0.000 1.074 296 L CA 1.477 56.484 54.840 0.278 0.000 0.745 296 L CB -0.321 41.807 42.059 0.115 0.000 0.898 296 L HN 0.179 nan 8.230 nan 0.000 0.433 297 L N -0.679 120.592 121.223 0.079 0.000 2.012 297 L HA -0.243 4.081 4.340 -0.027 0.000 0.210 297 L C 2.827 179.738 176.870 0.069 0.000 1.073 297 L CA 1.705 56.584 54.840 0.066 0.000 0.748 297 L CB -0.552 41.540 42.059 0.055 0.000 0.891 297 L HN 0.295 nan 8.230 nan 0.000 0.431 298 R N 0.038 120.572 120.500 0.056 0.000 2.073 298 R HA -0.175 4.149 4.340 -0.027 0.000 0.234 298 R C 2.314 178.625 176.300 0.018 0.000 1.134 298 R CA 1.460 57.574 56.100 0.023 0.000 0.952 298 R CB -0.261 30.033 30.300 -0.010 0.000 0.850 298 R HN 0.354 nan 8.270 nan 0.000 0.433 299 A N 0.945 123.791 122.820 0.042 0.000 1.933 299 A HA -0.116 4.187 4.320 -0.027 0.000 0.218 299 A C 2.176 179.821 177.584 0.101 0.000 1.175 299 A CA 1.082 53.150 52.037 0.052 0.000 0.628 299 A CB -0.428 18.659 19.000 0.146 0.000 0.814 299 A HN 0.332 nan 8.150 nan 0.000 0.444 300 L N -0.818 120.478 121.223 0.123 0.000 2.027 300 L HA -0.181 4.143 4.340 -0.027 0.000 0.206 300 L C 2.565 179.482 176.870 0.079 0.000 1.074 300 L CA 1.600 56.508 54.840 0.112 0.000 0.745 300 L CB -0.554 41.571 42.059 0.110 0.000 0.898 300 L HN 0.447 nan 8.230 nan 0.000 0.433 301 E N -0.045 120.192 120.200 0.061 0.000 2.204 301 E HA -0.209 4.125 4.350 -0.027 0.000 0.195 301 E C 1.620 178.236 176.600 0.027 0.000 0.990 301 E CA 0.944 57.370 56.400 0.043 0.000 0.821 301 E CB 0.040 29.762 29.700 0.036 0.000 0.750 301 E HN 0.539 nan 8.360 nan 0.000 0.477 302 E N -0.447 119.764 120.200 0.018 0.000 2.479 302 E HA 0.072 4.406 4.350 -0.027 0.000 0.193 302 E C 0.665 177.270 176.600 0.007 0.000 1.049 302 E CA 0.183 56.583 56.400 0.000 0.000 0.870 302 E CB 0.636 30.319 29.700 -0.028 0.000 0.944 302 E HN 0.297 nan 8.360 nan 0.000 0.492 303 G N 2.258 111.076 108.800 0.030 0.000 2.273 303 G HA2 -0.347 3.597 3.960 -0.027 0.000 0.280 303 G HA3 -0.347 3.597 3.960 -0.027 0.000 0.280 303 G C 0.693 175.613 174.900 0.033 0.000 1.047 303 G CA 0.438 45.561 45.100 0.038 0.000 0.869 303 G HN 0.263 nan 8.290 nan 0.000 0.502 304 R N -1.299 119.226 120.500 0.041 0.000 2.290 304 R HA 0.223 4.546 4.340 -0.027 0.000 0.197 304 R C 0.934 177.306 176.300 0.120 0.000 0.913 304 R CA 0.198 56.319 56.100 0.034 0.000 1.040 304 R CB 0.675 30.953 30.300 -0.036 0.000 0.992 304 R HN 0.341 nan 8.270 nan 0.000 0.500 305 V N 1.617 121.633 119.914 0.171 0.000 2.488 305 V HA 0.132 4.236 4.120 -0.027 0.000 0.277 305 V C 1.033 177.204 176.094 0.129 0.000 1.046 305 V CA 0.124 62.558 62.300 0.223 0.000 0.986 305 V CB 1.513 33.474 31.823 0.230 0.000 0.989 305 V HN 0.231 nan 8.190 nan 0.000 0.475 306 R N 2.438 122.997 120.500 0.098 0.000 2.064 306 R HA 0.323 4.647 4.340 -0.027 0.000 0.210 306 R C -0.056 176.344 176.300 0.167 0.000 1.221 306 R CA 0.250 56.387 56.100 0.063 0.000 1.055 306 R CB 0.442 30.667 30.300 -0.125 0.000 0.946 306 R HN 0.709 nan 8.270 nan 0.000 0.459 307 E N 0.294 120.653 120.200 0.266 0.000 2.314 307 E HA 0.410 4.744 4.350 -0.027 0.000 0.272 307 E C -1.658 175.145 176.600 0.339 0.000 0.884 307 E CA -0.589 56.012 56.400 0.335 0.000 0.753 307 E CB 3.398 33.359 29.700 0.434 0.000 1.213 307 E HN -0.165 nan 8.360 nan 0.000 0.432 308 V N 3.433 123.530 119.914 0.304 0.000 2.577 308 V HA 0.613 4.717 4.120 -0.027 0.000 0.303 308 V C -1.093 175.209 176.094 0.347 0.000 1.042 308 V CA -0.771 61.642 62.300 0.188 0.000 0.872 308 V CB 0.658 32.517 31.823 0.059 0.000 0.998 308 V HN 0.628 nan 8.190 nan 0.000 0.423 309 F N 1.721 121.744 119.950 0.121 0.000 2.662 309 F HA 0.968 5.480 4.527 -0.026 0.000 0.312 309 F C 0.130 176.024 175.800 0.155 0.000 1.113 309 F CA -1.087 56.989 58.000 0.126 0.000 0.951 309 F CB 1.475 40.538 39.000 0.106 0.000 1.344 309 F HN 0.614 nan 8.300 nan 0.000 0.462 310 G N 0.123 109.134 108.800 0.352 0.000 2.410 310 G HA2 0.568 4.512 3.960 -0.027 0.000 0.330 310 G HA3 0.568 4.512 3.960 -0.027 0.000 0.330 310 G C -1.437 173.625 174.900 0.269 0.000 1.142 310 G CA -0.614 44.630 45.100 0.239 0.000 0.902 310 G HN 1.108 nan 8.290 nan 0.000 0.491 311 S N -0.223 115.607 115.700 0.216 0.000 2.536 311 S HA 0.932 5.386 4.470 -0.027 0.000 0.287 311 S C -0.146 174.497 174.600 0.072 0.000 1.101 311 S CA -0.084 58.199 58.200 0.138 0.000 0.950 311 S CB 2.088 65.382 63.200 0.157 0.000 1.056 311 S HN 1.920 nan 8.310 nan 0.000 0.481 312 G N 0.621 109.423 108.800 0.004 0.000 2.451 312 G HA2 0.435 4.379 3.960 -0.027 0.000 0.292 312 G HA3 0.435 4.379 3.960 -0.027 0.000 0.292 312 G C 0.088 174.967 174.900 -0.034 0.000 1.427 312 G CA -0.141 44.956 45.100 -0.005 0.000 0.792 312 G HN 0.558 nan 8.290 nan 0.000 0.498 313 T N 0.828 115.377 114.554 -0.009 0.000 2.821 313 T HA 0.027 4.361 4.350 -0.027 0.000 0.267 313 T C 2.727 177.407 174.700 -0.033 0.000 1.046 313 T CA 2.600 64.701 62.100 0.002 0.000 1.139 313 T CB -0.355 68.528 68.868 0.026 0.000 0.871 313 T HN 0.903 nan 8.240 nan 0.000 0.454 314 A N -0.029 122.753 122.820 -0.063 0.000 1.845 314 A HA -0.015 4.288 4.320 -0.027 0.000 0.215 314 A C 1.662 179.061 177.584 -0.309 0.000 1.195 314 A CA 0.892 52.876 52.037 -0.088 0.000 0.616 314 A CB -0.749 18.238 19.000 -0.022 0.000 0.832 314 A HN 0.562 nan 8.150 nan 0.000 0.443 315 C N 0.350 119.318 119.300 -0.553 0.000 2.291 315 C HA 0.455 4.899 4.460 -0.027 0.000 0.322 315 C C 1.551 176.369 174.990 -0.286 0.000 1.205 315 C CA -0.948 57.624 59.018 -0.744 0.000 1.495 315 C CB -0.082 26.899 27.740 -1.265 0.000 2.127 315 C HN 0.618 nan 8.230 nan 0.000 0.452 316 Q N 2.628 122.340 119.800 -0.147 0.000 2.029 316 Q HA -0.103 4.221 4.340 -0.027 0.000 0.209 316 Q C 0.461 176.421 176.000 -0.066 0.000 0.999 316 Q CA 1.553 57.302 55.803 -0.089 0.000 0.857 316 Q CB -0.133 28.564 28.738 -0.068 0.000 0.926 316 Q HN 0.686 nan 8.270 nan 0.000 0.415 317 V N -0.051 119.853 119.914 -0.015 0.000 2.482 317 V HA 0.227 4.331 4.120 -0.027 0.000 0.295 317 V C -0.825 175.339 176.094 0.117 0.000 1.026 317 V CA -0.745 61.561 62.300 0.009 0.000 0.856 317 V CB 2.007 33.754 31.823 -0.127 0.000 1.001 317 V HN 0.186 nan 8.190 nan 0.000 0.424 318 C N 7.938 127.349 119.300 0.186 0.000 2.321 318 C HA 0.542 4.986 4.460 -0.027 0.000 0.323 318 C C -2.203 172.963 174.990 0.292 0.000 1.191 318 C CA -1.412 57.765 59.018 0.265 0.000 1.455 318 C CB 1.539 29.366 27.740 0.146 0.000 2.083 318 C HN 0.688 nan 8.230 nan 0.000 0.442 319 P HA 0.159 nan 4.420 nan 0.000 0.269 319 P C -0.860 176.575 177.300 0.226 0.000 1.215 319 P CA 0.351 63.583 63.100 0.221 0.000 0.780 319 P CB 0.911 32.680 31.700 0.115 0.000 0.898 320 V N 3.751 123.791 119.914 0.210 0.000 2.487 320 V HA 0.189 4.292 4.120 -0.027 0.000 0.298 320 V C 1.173 177.365 176.094 0.163 0.000 1.028 320 V CA -0.290 62.120 62.300 0.183 0.000 0.860 320 V CB 1.203 33.101 31.823 0.126 0.000 0.991 320 V HN 0.768 nan 8.190 nan 0.000 0.427 321 H N 4.109 123.156 119.070 -0.039 0.000 2.755 321 H HA 0.408 4.948 4.556 -0.027 0.000 0.273 321 H C 0.345 175.446 175.328 -0.379 0.000 1.055 321 H CA -0.331 55.597 56.048 -0.200 0.000 1.191 321 H CB 0.769 30.453 29.762 -0.129 0.000 1.536 321 H HN 0.587 nan 8.280 nan 0.000 0.529 322 R N 0.344 120.603 120.500 -0.401 0.000 2.634 322 R HA 0.490 4.814 4.340 -0.027 0.000 0.263 322 R C -2.160 174.052 176.300 -0.146 0.000 1.060 322 R CA -0.613 55.297 56.100 -0.317 0.000 0.898 322 R CB 1.632 31.696 30.300 -0.394 0.000 1.253 322 R HN 0.112 nan 8.270 nan 0.000 0.461 323 I N 4.098 124.632 120.570 -0.060 0.000 2.447 323 I HA 0.270 4.423 4.170 -0.027 0.000 0.287 323 I C -0.625 175.517 176.117 0.042 0.000 1.023 323 I CA -0.921 60.375 61.300 -0.006 0.000 1.083 323 I CB 2.091 40.094 38.000 0.005 0.000 1.245 323 I HN 0.499 nan 8.210 nan 0.000 0.434 324 L N 8.024 129.272 121.223 0.041 0.000 2.387 324 L HA 0.224 4.548 4.340 -0.027 0.000 0.267 324 L C -0.826 176.114 176.870 0.116 0.000 1.197 324 L CA -0.010 54.865 54.840 0.059 0.000 1.070 324 L CB -0.331 41.743 42.059 0.025 0.000 1.349 324 L HN 0.450 nan 8.230 nan 0.000 0.422 325 Y N 4.601 124.898 120.300 -0.005 0.000 2.341 325 Y HA 0.287 4.820 4.550 -0.029 0.000 0.340 325 Y C 0.906 176.806 175.900 -0.000 0.000 0.997 325 Y CA -1.204 56.894 58.100 -0.004 0.000 1.149 325 Y CB 0.491 38.961 38.460 0.017 0.000 1.171 325 Y HN 0.654 nan 8.280 nan 0.000 0.494 326 K N 4.394 124.583 120.400 -0.351 0.000 3.071 326 K HA -0.333 3.971 4.320 -0.027 0.000 0.262 326 K C -0.519 175.993 176.600 -0.147 0.000 0.977 326 K CA 1.589 57.678 56.287 -0.330 0.000 0.721 326 K CB -2.056 30.146 32.500 -0.497 0.000 1.293 326 K HN 0.929 nan 8.250 nan 0.000 0.475 327 D N -2.314 118.043 120.400 -0.071 0.000 3.068 327 D HA -0.173 4.451 4.640 -0.027 0.000 0.218 327 D C 0.189 176.489 176.300 -0.000 0.000 1.145 327 D CA 1.437 55.423 54.000 -0.024 0.000 0.896 327 D CB -0.444 40.340 40.800 -0.026 0.000 1.105 327 D HN 0.711 nan 8.370 nan 0.000 0.423 328 R N 0.035 120.547 120.500 0.021 0.000 2.783 328 R HA 0.300 4.624 4.340 -0.027 0.000 0.276 328 R C 0.877 177.207 176.300 0.049 0.000 1.223 328 R CA -0.052 56.078 56.100 0.050 0.000 1.173 328 R CB 0.325 30.686 30.300 0.102 0.000 1.157 328 R HN -0.068 nan 8.270 nan 0.000 0.600 329 N N 0.698 119.432 118.700 0.057 0.000 2.664 329 N HA 0.172 4.896 4.740 -0.027 0.000 0.287 329 N C -1.432 174.119 175.510 0.069 0.000 1.869 329 N CA -0.095 52.985 53.050 0.049 0.000 0.832 329 N CB 0.596 39.109 38.487 0.045 0.000 1.293 329 N HN 0.313 nan 8.380 nan 0.000 0.498 330 L N 1.352 122.618 121.223 0.072 0.000 2.369 330 L HA 0.185 4.509 4.340 -0.027 0.000 0.279 330 L C 0.877 177.791 176.870 0.073 0.000 1.108 330 L CA -0.114 54.777 54.840 0.085 0.000 0.852 330 L CB 0.332 42.440 42.059 0.082 0.000 1.169 330 L HN 0.192 nan 8.230 nan 0.000 0.452 331 H N 5.316 124.405 119.070 0.031 0.000 2.646 331 H HA 0.282 4.822 4.556 -0.027 0.000 0.325 331 H C -0.610 174.752 175.328 0.057 0.000 1.075 331 H CA -0.545 55.522 56.048 0.032 0.000 1.421 331 H CB 1.261 31.050 29.762 0.045 0.000 1.461 331 H HN 0.313 nan 8.280 nan 0.000 0.525 332 I N 8.233 128.625 120.570 -0.296 0.000 2.330 332 I HA 0.140 4.294 4.170 -0.027 0.000 0.289 332 I C -1.825 174.281 176.117 -0.017 0.000 1.001 332 I CA -2.801 58.458 61.300 -0.069 0.000 1.193 332 I CB 1.305 39.275 38.000 -0.050 0.000 1.345 332 I HN 0.489 nan 8.210 nan 0.000 0.461 333 P HA 0.014 nan 4.420 nan 0.000 0.285 333 P C 0.904 178.309 177.300 0.174 0.000 1.521 333 P CA 0.271 63.517 63.100 0.244 0.000 0.792 333 P CB -0.157 31.662 31.700 0.197 0.000 1.613 334 T N 0.104 114.746 114.554 0.146 0.000 2.684 334 T HA -0.125 4.209 4.350 -0.027 0.000 0.267 334 T C 1.804 176.573 174.700 0.114 0.000 1.036 334 T CA 1.405 63.590 62.100 0.142 0.000 1.148 334 T CB -0.322 68.634 68.868 0.148 0.000 0.863 334 T HN 0.101 nan 8.240 nan 0.000 0.436 335 M N 1.557 121.224 119.600 0.112 0.000 2.394 335 M HA 0.038 4.502 4.480 -0.027 0.000 0.264 335 M C 1.782 178.124 176.300 0.069 0.000 1.073 335 M CA 0.940 56.282 55.300 0.070 0.000 1.111 335 M CB -0.786 31.844 32.600 0.050 0.000 1.401 335 M HN 0.383 nan 8.290 nan 0.000 0.448 336 E N -0.828 119.432 120.200 0.100 0.000 2.437 336 E HA 0.076 4.409 4.350 -0.027 0.000 0.189 336 E C 0.244 176.881 176.600 0.061 0.000 1.054 336 E CA 0.136 56.580 56.400 0.073 0.000 0.874 336 E CB -0.458 29.288 29.700 0.078 0.000 1.011 336 E HN 0.507 nan 8.360 nan 0.000 0.474 337 N N 0.400 119.141 118.700 0.068 0.000 2.291 337 N HA 0.159 4.883 4.740 -0.027 0.000 0.244 337 N C 0.573 176.114 175.510 0.052 0.000 1.216 337 N CA 0.591 53.678 53.050 0.063 0.000 0.879 337 N CB 1.747 40.285 38.487 0.084 0.000 1.167 337 N HN 0.365 nan 8.380 nan 0.000 0.515 338 G N 1.901 110.720 108.800 0.032 0.000 2.472 338 G HA2 -0.176 3.768 3.960 -0.027 0.000 0.217 338 G HA3 -0.176 3.768 3.960 -0.027 0.000 0.217 338 G C -2.393 172.501 174.900 -0.010 0.000 2.125 338 G CA -0.584 44.521 45.100 0.008 0.000 1.637 338 G HN 0.205 nan 8.290 nan 0.000 0.548 339 P HA 0.332 nan 4.420 nan 0.000 0.273 339 P C 0.490 177.766 177.300 -0.039 0.000 1.428 339 P CA 0.272 63.368 63.100 -0.006 0.000 0.995 339 P CB 1.445 33.136 31.700 -0.015 0.000 1.286 340 E N 1.852 122.047 120.200 -0.008 0.000 2.065 340 E HA -0.231 4.102 4.350 -0.027 0.000 0.201 340 E C 1.439 177.969 176.600 -0.116 0.000 1.016 340 E CA 1.196 57.575 56.400 -0.035 0.000 0.818 340 E CB -0.073 29.639 29.700 0.020 0.000 0.749 340 E HN 0.264 nan 8.360 nan 0.000 0.453 341 L N 0.663 121.788 121.223 -0.164 0.000 2.109 341 L HA -0.082 4.242 4.340 -0.027 0.000 0.207 341 L C 2.084 178.700 176.870 -0.423 0.000 1.086 341 L CA 1.298 55.894 54.840 -0.406 0.000 0.760 341 L CB -0.231 41.421 42.059 -0.679 0.000 0.910 341 L HN 0.238 nan 8.230 nan 0.000 0.437 342 I N -1.139 119.219 120.570 -0.352 0.000 2.179 342 I HA -0.338 3.815 4.170 -0.027 0.000 0.242 342 I C 2.286 178.313 176.117 -0.150 0.000 1.088 342 I CA 1.384 62.476 61.300 -0.347 0.000 1.357 342 I CB -0.299 37.497 38.000 -0.339 0.000 1.051 342 I HN 0.232 nan 8.210 nan 0.000 0.409 343 L N 0.044 121.191 121.223 -0.127 0.000 2.141 343 L HA -0.183 4.141 4.340 -0.027 0.000 0.209 343 L C 2.736 179.576 176.870 -0.051 0.000 1.094 343 L CA 1.118 55.911 54.840 -0.078 0.000 0.763 343 L CB -0.519 41.492 42.059 -0.079 0.000 0.908 343 L HN 0.216 nan 8.230 nan 0.000 0.437 344 R N -0.039 120.406 120.500 -0.091 0.000 2.075 344 R HA -0.132 4.191 4.340 -0.027 0.000 0.232 344 R C 2.359 178.723 176.300 0.106 0.000 1.126 344 R CA 1.402 57.456 56.100 -0.076 0.000 0.963 344 R CB -0.233 29.933 30.300 -0.224 0.000 0.858 344 R HN 0.198 nan 8.270 nan 0.000 0.435 345 F N 0.803 120.789 119.950 0.060 0.000 2.134 345 F HA -0.211 4.300 4.527 -0.027 0.000 0.299 345 F C 2.696 178.492 175.800 -0.007 0.000 1.097 345 F CA 0.961 58.992 58.000 0.051 0.000 1.264 345 F CB -0.022 38.916 39.000 -0.104 0.000 1.001 345 F HN 0.174 nan 8.300 nan 0.000 0.479 346 Q N 0.238 120.128 119.800 0.150 0.000 2.084 346 Q HA -0.260 4.064 4.340 -0.027 0.000 0.202 346 Q C 2.165 178.202 176.000 0.062 0.000 0.978 346 Q CA 1.550 57.393 55.803 0.068 0.000 0.844 346 Q CB -0.177 28.581 28.738 0.034 0.000 0.898 346 Q HN 0.348 nan 8.270 nan 0.000 0.426 347 K N 0.821 121.257 120.400 0.060 0.000 2.057 347 K HA -0.193 4.111 4.320 -0.027 0.000 0.206 347 K C 1.865 178.507 176.600 0.071 0.000 1.050 347 K CA 1.303 57.617 56.287 0.045 0.000 0.935 347 K CB 0.053 32.563 32.500 0.017 0.000 0.715 347 K HN 0.104 nan 8.250 nan 0.000 0.439 348 E N 0.347 120.622 120.200 0.124 0.000 2.150 348 E HA -0.132 4.202 4.350 -0.027 0.000 0.193 348 E C 1.986 178.657 176.600 0.119 0.000 0.985 348 E CA 0.627 57.123 56.400 0.159 0.000 0.814 348 E CB 0.108 29.986 29.700 0.296 0.000 0.752 348 E HN 0.285 nan 8.360 nan 0.000 0.466 349 L N 0.422 121.694 121.223 0.081 0.000 2.072 349 L HA -0.128 4.196 4.340 -0.027 0.000 0.205 349 L C 2.604 179.399 176.870 -0.125 0.000 1.079 349 L CA 0.993 55.801 54.840 -0.053 0.000 0.752 349 L CB -0.213 41.762 42.059 -0.141 0.000 0.906 349 L HN 0.030 nan 8.230 nan 0.000 0.436 350 K N -0.015 120.371 120.400 -0.023 0.000 2.097 350 K HA -0.242 4.062 4.320 -0.027 0.000 0.206 350 K C 2.007 178.678 176.600 0.117 0.000 1.049 350 K CA 1.460 57.798 56.287 0.085 0.000 0.933 350 K CB 0.076 32.635 32.500 0.098 0.000 0.717 350 K HN 0.242 nan 8.250 nan 0.000 0.442 351 E N 0.540 120.780 120.200 0.067 0.000 2.072 351 E HA -0.141 4.192 4.350 -0.027 0.000 0.191 351 E C 1.849 178.491 176.600 0.071 0.000 0.985 351 E CA 0.969 57.414 56.400 0.075 0.000 0.801 351 E CB 0.093 29.834 29.700 0.069 0.000 0.750 351 E HN 0.243 nan 8.360 nan 0.000 0.452 352 I N 0.394 120.988 120.570 0.040 0.000 2.277 352 I HA -0.239 3.915 4.170 -0.027 0.000 0.243 352 I C 2.415 178.532 176.117 -0.001 0.000 1.094 352 I CA 0.978 62.310 61.300 0.054 0.000 1.393 352 I CB -0.182 37.850 38.000 0.053 0.000 1.078 352 I HN 0.134 nan 8.210 nan 0.000 0.417 353 Q N -0.140 119.528 119.800 -0.220 0.000 2.119 353 Q HA -0.162 4.161 4.340 -0.027 0.000 0.201 353 Q C 0.974 176.659 176.000 -0.526 0.000 0.972 353 Q CA 1.483 56.922 55.803 -0.606 0.000 0.847 353 Q CB -0.035 27.796 28.738 -1.512 0.000 0.903 353 Q HN 0.541 nan 8.270 nan 0.000 0.433 354 Y N -0.414 119.795 120.300 -0.152 0.000 2.645 354 Y HA 0.257 4.791 4.550 -0.027 0.000 0.307 354 Y C 1.182 177.098 175.900 0.027 0.000 1.151 354 Y CA 0.044 58.133 58.100 -0.017 0.000 1.291 354 Y CB 0.404 38.858 38.460 -0.009 0.000 1.135 354 Y HN 0.171 nan 8.280 nan 0.000 0.523 355 G N 0.475 109.348 108.800 0.122 0.000 2.233 355 G HA2 -0.320 3.624 3.960 -0.027 0.000 0.270 355 G HA3 -0.320 3.624 3.960 -0.027 0.000 0.270 355 G C 0.899 175.862 174.900 0.104 0.000 1.011 355 G CA 0.791 45.959 45.100 0.114 0.000 0.762 355 G HN 0.413 nan 8.290 nan 0.000 0.511 356 I N -0.769 119.864 120.570 0.105 0.000 2.761 356 I HA 0.133 4.287 4.170 -0.027 0.000 0.261 356 I C 1.561 177.719 176.117 0.069 0.000 1.198 356 I CA 1.149 62.496 61.300 0.079 0.000 1.482 356 I CB -0.445 37.598 38.000 0.071 0.000 1.100 356 I HN 0.376 nan 8.210 nan 0.000 0.445 357 R N 0.899 121.449 120.500 0.084 0.000 2.621 357 R HA 0.601 4.924 4.340 -0.027 0.000 0.284 357 R C -1.044 175.322 176.300 0.109 0.000 0.998 357 R CA -0.454 55.697 56.100 0.084 0.000 0.895 357 R CB 2.402 32.759 30.300 0.094 0.000 1.195 357 R HN 0.021 nan 8.270 nan 0.000 0.450 358 A N 2.987 125.857 122.820 0.083 0.000 2.401 358 A HA 0.346 4.650 4.320 -0.027 0.000 0.259 358 A C -0.925 176.722 177.584 0.105 0.000 1.103 358 A CA 0.180 52.271 52.037 0.091 0.000 0.789 358 A CB 0.276 19.305 19.000 0.047 0.000 1.035 358 A HN 0.872 nan 8.150 nan 0.000 0.491 359 H N -0.363 118.736 119.070 0.049 0.000 3.046 359 H HA 0.305 4.845 4.556 -0.027 0.000 0.361 359 H C 0.865 176.246 175.328 0.088 0.000 1.235 359 H CA -0.022 56.035 56.048 0.014 0.000 1.146 359 H CB 1.461 31.226 29.762 0.005 0.000 1.859 359 H HN 0.779 nan 8.280 nan 0.000 0.548 360 E N 1.786 122.083 120.200 0.162 0.000 2.338 360 E HA -0.145 4.189 4.350 -0.027 0.000 0.197 360 E C 0.630 177.520 176.600 0.483 0.000 1.007 360 E CA 0.605 57.135 56.400 0.217 0.000 0.849 360 E CB 0.125 29.856 29.700 0.053 0.000 0.774 360 E HN 0.542 nan 8.360 nan 0.000 0.506 361 W N 0.991 122.521 121.300 0.384 0.000 2.519 361 W HA 0.141 4.786 4.660 -0.026 0.000 0.266 361 W C 0.530 177.238 176.519 0.314 0.000 1.253 361 W CA 0.021 57.525 57.345 0.265 0.000 1.274 361 W CB -0.173 29.297 29.460 0.017 0.000 1.114 361 W HN 0.091 nan 8.180 nan 0.000 0.596 362 M N -0.086 119.849 119.600 0.559 0.000 2.264 362 M HA 0.191 4.655 4.480 -0.027 0.000 0.352 362 M C -0.901 175.677 176.300 0.464 0.000 1.173 362 M CA -1.246 54.307 55.300 0.421 0.000 1.075 362 M CB 0.388 33.181 32.600 0.321 0.000 1.621 362 M HN -0.202 nan 8.290 nan 0.000 0.457 363 F N 5.727 125.753 119.950 0.126 0.000 2.402 363 F HA 0.606 5.117 4.527 -0.026 0.000 0.355 363 F C -2.420 173.415 175.800 0.058 0.000 1.123 363 F CA -2.461 55.581 58.000 0.071 0.000 1.021 363 F CB 1.360 40.193 39.000 -0.278 0.000 1.160 363 F HN 0.331 nan 8.300 nan 0.000 0.451 364 P HA 0.199 nan 4.420 nan 0.000 0.276 364 P C -0.642 176.342 177.300 -0.526 0.000 1.230 364 P CA -0.228 62.676 63.100 -0.326 0.000 0.776 364 P CB 1.307 32.882 31.700 -0.209 0.000 0.888 365 V N 0.000 119.770 119.914 -0.239 0.000 2.409 365 V HA 0.000 4.104 4.120 -0.027 0.000 0.244 365 V CA 0.000 62.201 62.300 -0.166 0.000 1.235 365 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556