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 2zjm_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGSFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.693 176.600 0.155 0.000 1.382 1 E CA 0.000 56.471 56.400 0.118 0.000 0.976 1 E CB 0.000 29.765 29.700 0.108 0.000 0.812 2 M N 1.084 120.788 119.600 0.174 0.000 2.465 2 M HA 0.151 4.630 4.480 -0.002 0.000 0.249 2 M C 0.650 177.024 176.300 0.124 0.000 1.130 2 M CA 0.344 55.751 55.300 0.179 0.000 1.067 2 M CB 0.953 33.691 32.600 0.230 0.000 1.394 2 M HN -0.191 nan 8.290 nan 0.000 0.483 3 V N 2.249 122.224 119.914 0.100 0.000 2.655 3 V HA -0.078 4.040 4.120 -0.002 0.000 0.300 3 V C 0.546 176.655 176.094 0.024 0.000 1.044 3 V CA 0.651 62.986 62.300 0.058 0.000 1.095 3 V CB 0.536 32.386 31.823 0.045 0.000 0.952 3 V HN 0.573 nan 8.190 nan 0.000 0.485 4 D N 3.076 123.485 120.400 0.014 0.000 2.800 4 D HA -0.183 4.455 4.640 -0.002 0.000 0.232 4 D C 0.871 177.153 176.300 -0.030 0.000 1.137 4 D CA 1.069 55.065 54.000 -0.007 0.000 0.718 4 D CB -0.789 40.000 40.800 -0.018 0.000 1.084 4 D HN 0.868 nan 8.370 nan 0.000 0.432 5 N N -0.145 118.554 118.700 -0.002 0.000 2.322 5 N HA 0.059 4.798 4.740 -0.002 0.000 0.194 5 N C 0.314 175.834 175.510 0.017 0.000 1.126 5 N CA 0.137 53.188 53.050 0.001 0.000 0.845 5 N CB 0.050 38.591 38.487 0.091 0.000 0.976 5 N HN 0.404 nan 8.380 nan 0.000 0.475 6 L N 0.189 121.412 121.223 0.000 0.000 2.334 6 L HA 0.594 4.933 4.340 -0.002 0.000 0.273 6 L C 0.174 176.992 176.870 -0.087 0.000 1.013 6 L CA -0.893 53.936 54.840 -0.019 0.000 0.816 6 L CB 1.614 43.695 42.059 0.037 0.000 1.278 6 L HN -0.081 nan 8.230 nan 0.000 0.431 7 R N 0.842 121.137 120.500 -0.341 0.000 2.817 7 R HA 0.891 5.229 4.340 -0.002 0.000 0.268 7 R C -0.533 175.240 176.300 -0.879 0.000 1.027 7 R CA -0.810 54.995 56.100 -0.492 0.000 0.928 7 R CB 2.097 32.143 30.300 -0.423 0.000 1.228 7 R HN 0.848 nan 8.270 nan 0.000 0.469 8 G N 0.712 109.188 108.800 -0.540 0.000 2.315 8 G HA2 0.278 4.237 3.960 -0.002 0.000 0.294 8 G HA3 0.278 4.237 3.960 -0.002 0.000 0.294 8 G C -1.743 173.047 174.900 -0.183 0.000 1.300 8 G CA -0.699 44.181 45.100 -0.367 0.000 0.843 8 G HN 0.217 nan 8.290 nan 0.000 0.527 9 K N -0.042 120.289 120.400 -0.115 0.000 2.156 9 K HA 0.580 4.898 4.320 -0.002 0.000 0.250 9 K C 1.383 177.896 176.600 -0.145 0.000 0.955 9 K CA 0.062 56.304 56.287 -0.075 0.000 0.855 9 K CB 1.565 34.076 32.500 0.018 0.000 1.101 9 K HN 0.700 nan 8.250 nan 0.000 0.434 10 S N 0.482 116.125 115.700 -0.095 0.000 2.751 10 S HA -0.029 4.440 4.470 -0.002 0.000 0.248 10 S C 0.934 175.507 174.600 -0.045 0.000 0.979 10 S CA 0.820 58.977 58.200 -0.072 0.000 0.987 10 S CB -0.609 62.573 63.200 -0.030 0.000 0.777 10 S HN 0.784 nan 8.310 nan 0.000 0.544 11 G N -0.361 108.406 108.800 -0.056 0.000 4.694 11 G HA2 0.123 4.081 3.960 -0.002 0.000 0.218 11 G HA3 0.123 4.081 3.960 -0.002 0.000 0.218 11 G C 0.211 175.104 174.900 -0.013 0.000 0.652 11 G CA -0.410 44.677 45.100 -0.021 0.000 0.904 11 G HN 0.458 nan 8.290 nan 0.000 0.667 12 Q N 0.528 120.318 119.800 -0.017 0.000 2.172 12 Q HA 0.471 4.809 4.340 -0.002 0.000 0.217 12 Q C 0.975 176.967 176.000 -0.013 0.000 0.832 12 Q CA 0.124 55.961 55.803 0.057 0.000 1.010 12 Q CB 1.751 30.598 28.738 0.181 0.000 1.133 12 Q HN 0.886 nan 8.270 nan 0.000 0.489 13 G N 0.684 109.419 108.800 -0.109 0.000 2.781 13 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.683 13 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.683 13 G C -1.211 173.574 174.900 -0.191 0.000 1.390 13 G CA -0.906 44.119 45.100 -0.126 0.000 0.850 13 G HN 0.184 nan 8.290 nan 0.000 0.557 14 Y N -0.005 120.237 120.300 -0.097 0.000 2.387 14 Y HA 0.684 5.232 4.550 -0.002 0.000 0.336 14 Y C 0.673 176.524 175.900 -0.082 0.000 1.067 14 Y CA -0.219 57.799 58.100 -0.136 0.000 1.114 14 Y CB 1.794 40.182 38.460 -0.121 0.000 1.208 14 Y HN 0.806 nan 8.280 nan 0.000 0.458 15 Y N -0.142 120.223 120.300 0.108 0.000 2.576 15 Y HA 0.830 5.378 4.550 -0.003 0.000 0.346 15 Y C -1.602 174.349 175.900 0.084 0.000 1.018 15 Y CA -1.786 56.355 58.100 0.068 0.000 1.050 15 Y CB 0.907 39.432 38.460 0.108 0.000 1.280 15 Y HN 0.443 nan 8.280 nan 0.000 0.474 16 V N 1.715 121.788 119.914 0.264 0.000 2.864 16 V HA 0.427 4.546 4.120 -0.002 0.000 0.314 16 V C -0.758 175.462 176.094 0.209 0.000 1.073 16 V CA -0.896 61.513 62.300 0.181 0.000 0.956 16 V CB 2.051 33.915 31.823 0.068 0.000 1.023 16 V HN 0.948 nan 8.190 nan 0.000 0.435 17 E N 5.428 125.749 120.200 0.203 0.000 2.316 17 E HA 0.430 4.779 4.350 -0.002 0.000 0.275 17 E C -0.862 175.786 176.600 0.080 0.000 1.029 17 E CA -0.031 56.469 56.400 0.166 0.000 0.871 17 E CB 1.214 31.035 29.700 0.203 0.000 1.022 17 E HN 0.541 nan 8.360 nan 0.000 0.418 18 M N 1.582 121.214 119.600 0.054 0.000 2.393 18 M HA 0.268 4.747 4.480 -0.002 0.000 0.299 18 M C -0.859 175.457 176.300 0.026 0.000 1.103 18 M CA -0.621 54.680 55.300 0.002 0.000 0.910 18 M CB 2.533 35.109 32.600 -0.040 0.000 1.659 18 M HN 0.286 nan 8.290 nan 0.000 0.445 19 T N 2.635 117.198 114.554 0.015 0.000 2.758 19 T HA 0.627 4.975 4.350 -0.002 0.000 0.285 19 T C -0.460 174.264 174.700 0.041 0.000 0.981 19 T CA -0.541 61.574 62.100 0.025 0.000 0.965 19 T CB 1.202 70.079 68.868 0.015 0.000 0.927 19 T HN 0.383 nan 8.240 nan 0.000 0.448 20 V N 2.493 122.428 119.914 0.035 0.000 2.769 20 V HA 0.902 5.020 4.120 -0.002 0.000 0.312 20 V C 0.748 176.902 176.094 0.100 0.000 1.061 20 V CA -0.140 62.180 62.300 0.033 0.000 0.931 20 V CB 1.267 32.999 31.823 -0.152 0.000 1.010 20 V HN 1.281 nan 8.190 nan 0.000 0.433 21 G N 3.025 111.916 108.800 0.151 0.000 2.741 21 G HA2 0.019 3.977 3.960 -0.002 0.000 0.222 21 G HA3 0.019 3.977 3.960 -0.002 0.000 0.222 21 G C -0.233 174.746 174.900 0.131 0.000 1.364 21 G CA 0.023 45.243 45.100 0.199 0.000 0.866 21 G HN 1.581 nan 8.290 nan 0.000 0.555 22 S N 0.616 116.389 115.700 0.123 0.000 2.720 22 S HA 0.713 5.182 4.470 -0.002 0.000 0.278 22 S C -2.579 172.061 174.600 0.068 0.000 1.172 22 S CA -0.351 57.898 58.200 0.082 0.000 1.019 22 S CB 1.975 65.219 63.200 0.073 0.000 1.049 22 S HN 0.609 nan 8.310 nan 0.000 0.483 23 P HA 0.269 nan 4.420 nan 0.000 0.271 23 P C -2.666 174.666 177.300 0.053 0.000 1.244 23 P CA -0.934 62.191 63.100 0.042 0.000 0.793 23 P CB -0.323 31.393 31.700 0.027 0.000 0.984 24 P HA 0.042 nan 4.420 nan 0.000 0.264 24 P C -0.842 176.486 177.300 0.046 0.000 1.183 24 P CA 0.668 63.795 63.100 0.045 0.000 0.763 24 P CB 0.215 31.932 31.700 0.029 0.000 0.807 25 Q N 1.417 121.253 119.800 0.059 0.000 2.337 25 Q HA 0.295 4.634 4.340 -0.002 0.000 0.264 25 Q C -0.816 175.208 176.000 0.041 0.000 1.007 25 Q CA -0.377 55.461 55.803 0.058 0.000 0.727 25 Q CB 1.504 30.314 28.738 0.120 0.000 1.256 25 Q HN 0.336 nan 8.270 nan 0.000 0.467 26 T N 3.419 117.990 114.554 0.029 0.000 2.837 26 T HA 0.628 4.976 4.350 -0.002 0.000 0.285 26 T C -0.204 174.516 174.700 0.033 0.000 0.984 26 T CA -0.234 61.886 62.100 0.032 0.000 1.049 26 T CB 0.603 69.491 68.868 0.034 0.000 0.947 26 T HN 0.326 nan 8.240 nan 0.000 0.472 27 L N 2.638 123.887 121.223 0.044 0.000 2.359 27 L HA 0.500 4.838 4.340 -0.002 0.000 0.256 27 L C -0.098 176.815 176.870 0.071 0.000 1.026 27 L CA -1.127 53.740 54.840 0.046 0.000 0.828 27 L CB 2.086 44.170 42.059 0.042 0.000 1.406 27 L HN 0.544 nan 8.230 nan 0.000 0.413 28 N N 1.672 120.400 118.700 0.047 0.000 2.419 28 N HA 0.477 5.216 4.740 -0.002 0.000 0.264 28 N C -1.208 174.372 175.510 0.116 0.000 1.031 28 N CA -0.515 52.560 53.050 0.042 0.000 0.951 28 N CB 1.116 39.427 38.487 -0.294 0.000 1.101 28 N HN 0.225 nan 8.380 nan 0.000 0.488 29 I N 3.267 123.951 120.570 0.190 0.000 2.406 29 I HA 0.270 4.439 4.170 -0.002 0.000 0.290 29 I C 0.172 176.379 176.117 0.150 0.000 0.999 29 I CA -0.658 60.749 61.300 0.177 0.000 1.124 29 I CB 1.451 39.545 38.000 0.157 0.000 1.289 29 I HN 0.380 nan 8.210 nan 0.000 0.441 30 L N 5.720 126.962 121.223 0.033 0.000 2.453 30 L HA 0.153 4.492 4.340 -0.002 0.000 0.272 30 L C 0.038 176.861 176.870 -0.079 0.000 1.182 30 L CA -0.246 54.531 54.840 -0.105 0.000 0.858 30 L CB 0.651 42.442 42.059 -0.447 0.000 1.120 30 L HN 0.261 nan 8.230 nan 0.000 0.474 31 V N 2.623 122.498 119.914 -0.065 0.000 2.353 31 V HA 0.155 4.274 4.120 -0.002 0.000 0.264 31 V C -0.281 175.741 176.094 -0.121 0.000 1.049 31 V CA -0.194 62.042 62.300 -0.108 0.000 0.896 31 V CB 1.175 32.938 31.823 -0.100 0.000 1.025 31 V HN 0.627 nan 8.190 nan 0.000 0.475 32 D N 3.289 123.610 120.400 -0.131 0.000 2.462 32 D HA 0.246 4.885 4.640 -0.002 0.000 0.245 32 D C 1.087 177.341 176.300 -0.077 0.000 1.122 32 D CA -0.244 53.694 54.000 -0.105 0.000 0.864 32 D CB 1.925 42.657 40.800 -0.113 0.000 1.098 32 D HN 0.568 nan 8.370 nan 0.000 0.541 33 T N -0.068 114.448 114.554 -0.064 0.000 3.148 33 T HA 0.160 4.509 4.350 -0.002 0.000 0.253 33 T C 1.487 176.303 174.700 0.194 0.000 1.134 33 T CA 0.295 62.411 62.100 0.025 0.000 1.051 33 T CB 0.198 68.978 68.868 -0.147 0.000 0.959 33 T HN 0.298 nan 8.240 nan 0.000 0.525 34 G N 0.899 109.771 108.800 0.120 0.000 3.088 34 G HA2 0.410 4.368 3.960 -0.002 0.000 0.217 34 G HA3 0.410 4.368 3.960 -0.002 0.000 0.217 34 G C 0.378 175.390 174.900 0.187 0.000 1.159 34 G CA 0.145 45.358 45.100 0.188 0.000 0.760 34 G HN 0.750 nan 8.290 nan 0.000 0.550 35 S N -1.827 113.934 115.700 0.102 0.000 2.685 35 S HA 0.660 5.129 4.470 -0.002 0.000 0.282 35 S C -0.056 174.585 174.600 0.069 0.000 1.159 35 S CA -0.357 57.909 58.200 0.111 0.000 0.833 35 S CB 1.942 65.262 63.200 0.200 0.000 1.151 35 S HN -0.086 nan 8.310 nan 0.000 0.485 36 S N 0.236 115.991 115.700 0.093 0.000 2.819 36 S HA 0.382 4.850 4.470 -0.002 0.000 0.249 36 S C -0.576 174.119 174.600 0.159 0.000 1.030 36 S CA -0.470 57.782 58.200 0.087 0.000 1.052 36 S CB -0.407 62.816 63.200 0.039 0.000 1.017 36 S HN 0.687 nan 8.310 nan 0.000 0.576 37 N N 1.184 120.020 118.700 0.227 0.000 2.405 37 N HA 0.503 5.241 4.740 -0.002 0.000 0.299 37 N C -1.339 174.382 175.510 0.352 0.000 1.075 37 N CA -0.481 52.744 53.050 0.293 0.000 0.884 37 N CB 1.191 39.888 38.487 0.349 0.000 1.194 37 N HN 0.288 nan 8.380 nan 0.000 0.491 38 F N 1.797 121.836 119.950 0.148 0.000 2.404 38 F HA 0.722 5.247 4.527 -0.003 0.000 0.354 38 F C -0.563 175.266 175.800 0.048 0.000 1.122 38 F CA -0.616 57.427 58.000 0.071 0.000 1.080 38 F CB 0.476 39.517 39.000 0.067 0.000 1.131 38 F HN 0.481 nan 8.300 nan 0.000 0.471 39 A N 5.667 128.319 122.820 -0.280 0.000 2.549 39 A HA 0.728 5.047 4.320 -0.002 0.000 0.297 39 A C -1.577 175.705 177.584 -0.503 0.000 1.061 39 A CA -0.513 51.214 52.037 -0.517 0.000 0.690 39 A CB 1.687 20.288 19.000 -0.665 0.000 1.287 39 A HN 1.073 nan 8.150 nan 0.000 0.402 40 V N -0.585 119.048 119.914 -0.469 0.000 2.925 40 V HA 0.928 5.046 4.120 -0.002 0.000 0.311 40 V C 0.378 176.442 176.094 -0.050 0.000 1.104 40 V CA -0.228 61.948 62.300 -0.208 0.000 0.954 40 V CB 1.297 32.953 31.823 -0.278 0.000 1.022 40 V HN 1.818 nan 8.190 nan 0.000 0.427 41 G N 1.706 110.603 108.800 0.162 0.000 2.305 41 G HA2 0.521 4.479 3.960 -0.002 0.000 0.243 41 G HA3 0.521 4.479 3.960 -0.002 0.000 0.243 41 G C 0.501 175.461 174.900 0.100 0.000 1.288 41 G CA 0.164 45.356 45.100 0.153 0.000 0.901 41 G HN 1.994 nan 8.290 nan 0.000 0.516 42 A N 1.285 124.118 122.820 0.023 0.000 2.605 42 A HA 0.786 5.104 4.320 -0.002 0.000 0.292 42 A C 0.596 178.065 177.584 -0.192 0.000 1.055 42 A CA 0.706 52.764 52.037 0.035 0.000 0.969 42 A CB 0.090 19.098 19.000 0.012 0.000 1.236 42 A HN 1.967 nan 8.150 nan 0.000 0.534 43 A N -0.127 122.403 122.820 -0.483 0.000 2.605 43 A HA 0.724 5.043 4.320 -0.002 0.000 0.294 43 A C -3.320 173.711 177.584 -0.922 0.000 1.062 43 A CA -1.258 50.329 52.037 -0.749 0.000 0.682 43 A CB 0.402 19.210 19.000 -0.320 0.000 1.278 43 A HN 0.017 nan 8.150 nan 0.000 0.410 44 P HA 0.225 nan 4.420 nan 0.000 0.264 44 P C -0.791 176.367 177.300 -0.236 0.000 1.179 44 P CA 0.780 63.596 63.100 -0.473 0.000 0.763 44 P CB 0.149 31.697 31.700 -0.253 0.000 0.806 45 H N 3.610 122.519 119.070 -0.270 0.000 3.087 45 H HA 0.124 4.679 4.556 -0.002 0.000 0.348 45 H C -2.044 173.151 175.328 -0.222 0.000 1.092 45 H CA -1.589 54.307 56.048 -0.254 0.000 1.285 45 H CB 2.084 31.648 29.762 -0.331 0.000 1.875 45 H HN 0.224 nan 8.280 nan 0.000 0.512 46 P HA -0.159 nan 4.420 nan 0.000 0.218 46 P C 1.001 178.405 177.300 0.172 0.000 1.150 46 P CA 1.416 64.430 63.100 -0.145 0.000 0.841 46 P CB -0.014 31.449 31.700 -0.396 0.000 0.784 47 F N -1.318 118.712 119.950 0.133 0.000 2.693 47 F HA 0.242 4.767 4.527 -0.003 0.000 0.303 47 F C 1.213 176.778 175.800 -0.391 0.000 1.097 47 F CA -0.716 57.219 58.000 -0.108 0.000 1.330 47 F CB 0.302 39.272 39.000 -0.050 0.000 1.067 47 F HN -0.221 nan 8.300 nan 0.000 0.565 48 L N 0.977 122.082 121.223 -0.197 0.000 2.272 48 L HA 0.268 4.606 4.340 -0.002 0.000 0.289 48 L C 1.086 177.837 176.870 -0.198 0.000 1.032 48 L CA -0.608 54.010 54.840 -0.371 0.000 0.810 48 L CB 1.017 42.820 42.059 -0.427 0.000 1.205 48 L HN 0.126 nan 8.230 nan 0.000 0.422 49 H N 3.556 122.569 119.070 -0.095 0.000 2.436 49 H HA 0.069 4.623 4.556 -0.002 0.000 0.294 49 H C 0.304 175.597 175.328 -0.058 0.000 1.048 49 H CA 0.610 56.620 56.048 -0.064 0.000 1.353 49 H CB 0.270 29.982 29.762 -0.083 0.000 1.414 49 H HN 0.547 nan 8.280 nan 0.000 0.536 50 R N -0.974 119.549 120.500 0.038 0.000 2.716 50 R HA 0.419 4.758 4.340 -0.002 0.000 0.271 50 R C -1.721 174.577 176.300 -0.003 0.000 1.028 50 R CA -0.983 55.082 56.100 -0.058 0.000 0.883 50 R CB 1.689 31.944 30.300 -0.076 0.000 1.250 50 R HN 0.041 nan 8.270 nan 0.000 0.465 51 Y N -2.033 118.241 120.300 -0.044 0.000 2.670 51 Y HA 0.513 5.061 4.550 -0.002 0.000 0.334 51 Y C -1.530 174.396 175.900 0.044 0.000 1.185 51 Y CA -1.733 56.348 58.100 -0.032 0.000 1.053 51 Y CB 0.644 39.054 38.460 -0.083 0.000 1.298 51 Y HN 0.599 nan 8.280 nan 0.000 0.459 52 Y N 2.628 122.994 120.300 0.110 0.000 2.436 52 Y HA 0.332 4.881 4.550 -0.003 0.000 0.336 52 Y C -0.496 175.438 175.900 0.058 0.000 1.049 52 Y CA -0.699 57.409 58.100 0.013 0.000 1.294 52 Y CB 0.866 39.301 38.460 -0.041 0.000 1.179 52 Y HN 0.685 nan 8.280 nan 0.000 0.520 53 Q N 7.303 127.006 119.800 -0.162 0.000 2.509 53 Q HA 0.269 4.608 4.340 -0.002 0.000 0.236 53 Q C 0.965 176.652 176.000 -0.522 0.000 1.073 53 Q CA -0.418 55.233 55.803 -0.254 0.000 0.867 53 Q CB 0.909 29.569 28.738 -0.130 0.000 1.181 53 Q HN 0.821 nan 8.270 nan 0.000 0.526 54 R N 1.181 121.163 120.500 -0.863 0.000 2.117 54 R HA -0.227 4.112 4.340 -0.002 0.000 0.243 54 R C 2.177 178.224 176.300 -0.423 0.000 1.143 54 R CA 1.736 57.254 56.100 -0.972 0.000 0.968 54 R CB 0.022 29.578 30.300 -1.240 0.000 0.863 54 R HN 0.605 nan 8.270 nan 0.000 0.444 55 Q N 1.123 120.767 119.800 -0.260 0.000 2.291 55 Q HA -0.147 4.192 4.340 -0.002 0.000 0.206 55 Q C 1.664 177.624 176.000 -0.067 0.000 0.976 55 Q CA 1.474 57.212 55.803 -0.107 0.000 0.875 55 Q CB -0.179 28.515 28.738 -0.074 0.000 0.927 55 Q HN 0.447 nan 8.270 nan 0.000 0.450 56 L N 1.026 122.194 121.223 -0.092 0.000 2.558 56 L HA 0.169 4.507 4.340 -0.002 0.000 0.225 56 L C 1.057 177.923 176.870 -0.007 0.000 1.128 56 L CA -0.002 54.812 54.840 -0.043 0.000 0.868 56 L CB 0.182 42.212 42.059 -0.049 0.000 1.006 56 L HN 0.019 nan 8.230 nan 0.000 0.454 57 S N -0.389 115.309 115.700 -0.003 0.000 2.420 57 S HA 0.156 4.625 4.470 -0.002 0.000 0.313 57 S C 1.244 175.911 174.600 0.112 0.000 1.079 57 S CA -0.451 57.798 58.200 0.081 0.000 1.104 57 S CB 1.159 64.453 63.200 0.157 0.000 0.969 57 S HN 0.318 nan 8.310 nan 0.000 0.471 58 S N 3.105 118.860 115.700 0.091 0.000 2.481 58 S HA -0.096 4.372 4.470 -0.002 0.000 0.231 58 S C 1.501 176.160 174.600 0.099 0.000 0.996 58 S CA 1.162 59.412 58.200 0.083 0.000 0.942 58 S CB -0.731 62.502 63.200 0.056 0.000 0.768 58 S HN 0.846 nan 8.310 nan 0.000 0.520 59 T N -2.480 112.150 114.554 0.125 0.000 3.086 59 T HA 0.210 4.559 4.350 -0.002 0.000 0.250 59 T C 0.271 175.062 174.700 0.151 0.000 1.074 59 T CA -0.543 61.626 62.100 0.116 0.000 0.988 59 T CB -0.678 68.253 68.868 0.106 0.000 0.988 59 T HN 0.425 nan 8.240 nan 0.000 0.530 60 Y N 3.120 123.470 120.300 0.084 0.000 2.511 60 Y HA 0.412 4.961 4.550 -0.002 0.000 0.332 60 Y C 0.128 176.068 175.900 0.067 0.000 1.177 60 Y CA -1.079 57.081 58.100 0.101 0.000 1.422 60 Y CB 0.436 38.948 38.460 0.087 0.000 1.271 60 Y HN 0.037 nan 8.280 nan 0.000 0.550 61 R N 4.941 124.987 120.500 -0.757 0.000 2.435 61 R HA 0.155 4.494 4.340 -0.002 0.000 0.308 61 R C -1.407 174.393 176.300 -0.833 0.000 0.975 61 R CA -0.948 54.803 56.100 -0.581 0.000 0.867 61 R CB 1.024 31.174 30.300 -0.250 0.000 1.171 61 R HN 0.656 nan 8.270 nan 0.000 0.470 62 D N 3.552 123.583 120.400 -0.616 0.000 2.383 62 D HA 0.029 4.667 4.640 -0.002 0.000 0.252 62 D C 0.801 177.026 176.300 -0.125 0.000 1.166 62 D CA 0.051 53.882 54.000 -0.282 0.000 0.879 62 D CB 1.185 41.988 40.800 0.006 0.000 1.164 62 D HN 0.513 nan 8.370 nan 0.000 0.462 63 L N 3.832 125.022 121.223 -0.055 0.000 2.599 63 L HA 0.093 4.432 4.340 -0.002 0.000 0.230 63 L C 0.992 177.870 176.870 0.013 0.000 1.141 63 L CA 0.029 54.860 54.840 -0.014 0.000 0.877 63 L CB -0.147 41.921 42.059 0.015 0.000 1.009 63 L HN 0.449 nan 8.230 nan 0.000 0.447 64 R N 0.642 121.159 120.500 0.028 0.000 3.333 64 R HA -0.201 4.138 4.340 -0.002 0.000 0.256 64 R C -0.032 176.292 176.300 0.041 0.000 1.010 64 R CA 0.630 56.752 56.100 0.037 0.000 0.680 64 R CB -1.795 28.518 30.300 0.022 0.000 1.102 64 R HN 0.307 nan 8.270 nan 0.000 0.440 65 K N -0.110 120.323 120.400 0.055 0.000 2.523 65 K HA 0.482 4.800 4.320 -0.002 0.000 0.257 65 K C -0.146 176.500 176.600 0.076 0.000 0.932 65 K CA -0.127 56.193 56.287 0.055 0.000 0.812 65 K CB 1.956 34.486 32.500 0.050 0.000 1.326 65 K HN 0.148 nan 8.250 nan 0.000 0.433 66 G N 1.123 109.965 108.800 0.071 0.000 2.504 66 G HA2 0.562 4.520 3.960 -0.002 0.000 0.288 66 G HA3 0.562 4.520 3.960 -0.002 0.000 0.288 66 G C -1.296 173.665 174.900 0.102 0.000 1.182 66 G CA -0.534 44.621 45.100 0.092 0.000 0.894 66 G HN 0.407 nan 8.290 nan 0.000 0.521 67 V N 0.338 120.336 119.914 0.140 0.000 2.932 67 V HA 0.714 4.832 4.120 -0.002 0.000 0.307 67 V C -2.072 174.081 176.094 0.097 0.000 1.147 67 V CA -0.955 61.419 62.300 0.122 0.000 0.951 67 V CB 1.882 33.810 31.823 0.174 0.000 1.031 67 V HN 0.822 nan 8.190 nan 0.000 0.426 68 Y N 5.027 125.202 120.300 -0.208 0.000 2.406 68 Y HA 0.792 5.341 4.550 -0.003 0.000 0.340 68 Y C -1.210 174.303 175.900 -0.645 0.000 0.975 68 Y CA -0.635 57.235 58.100 -0.383 0.000 1.056 68 Y CB 2.226 40.548 38.460 -0.231 0.000 1.210 68 Y HN 0.487 nan 8.280 nan 0.000 0.448 69 V N 8.663 127.582 119.914 -1.659 0.000 2.447 69 V HA 0.467 4.585 4.120 -0.002 0.000 0.292 69 V C -2.612 172.490 176.094 -1.653 0.000 1.021 69 V CA -1.556 59.788 62.300 -1.593 0.000 0.850 69 V CB 1.854 32.532 31.823 -1.907 0.000 1.005 69 V HN 0.658 nan 8.190 nan 0.000 0.426 70 P HA 0.505 nan 4.420 nan 0.000 0.304 70 P C -1.639 175.371 177.300 -0.484 0.000 1.366 70 P CA -0.471 62.226 63.100 -0.671 0.000 0.859 70 P CB 1.415 32.951 31.700 -0.274 0.000 0.961 71 Y N 0.235 120.445 120.300 -0.151 0.000 2.545 71 Y HA 0.214 4.762 4.550 -0.003 0.000 0.324 71 Y C 2.438 178.329 175.900 -0.015 0.000 1.220 71 Y CA -0.360 57.711 58.100 -0.048 0.000 1.290 71 Y CB 0.238 38.712 38.460 0.022 0.000 1.355 71 Y HN 0.345 nan 8.280 nan 0.000 0.516 72 T N -2.293 112.374 114.554 0.188 0.000 2.822 72 T HA -0.226 4.122 4.350 -0.002 0.000 0.270 72 T C 0.537 175.291 174.700 0.091 0.000 1.064 72 T CA 1.485 63.640 62.100 0.092 0.000 1.131 72 T CB -0.132 68.766 68.868 0.049 0.000 0.858 72 T HN 0.581 nan 8.240 nan 0.000 0.483 73 Q N 0.465 120.344 119.800 0.132 0.000 2.695 73 Q HA 0.503 4.842 4.340 -0.002 0.000 0.246 73 Q C -0.190 175.924 176.000 0.190 0.000 0.961 73 Q CA -0.022 55.854 55.803 0.121 0.000 0.708 73 Q CB 0.663 29.448 28.738 0.078 0.000 1.282 73 Q HN 0.705 nan 8.270 nan 0.000 0.482 74 G N 1.342 110.249 108.800 0.179 0.000 2.603 74 G HA2 0.329 4.288 3.960 -0.002 0.000 0.686 74 G HA3 0.329 4.288 3.960 -0.002 0.000 0.686 74 G C -1.326 173.665 174.900 0.151 0.000 1.286 74 G CA -0.443 44.789 45.100 0.222 0.000 0.871 74 G HN 1.154 nan 8.290 nan 0.000 0.568 75 A N -0.490 122.378 122.820 0.079 0.000 2.586 75 A HA 0.924 5.243 4.320 -0.002 0.000 0.291 75 A C -0.985 176.450 177.584 -0.248 0.000 1.062 75 A CA 0.286 52.141 52.037 -0.303 0.000 0.666 75 A CB 0.936 19.686 19.000 -0.416 0.000 1.281 75 A HN 2.440 nan 8.150 nan 0.000 0.421 76 W N -0.954 120.015 121.300 -0.552 0.000 3.074 76 W HA 0.816 5.475 4.660 -0.002 0.000 0.332 76 W C -0.715 175.591 176.519 -0.355 0.000 1.253 76 W CA -0.620 56.470 57.345 -0.424 0.000 1.180 76 W CB 1.368 30.455 29.460 -0.620 0.000 1.445 76 W HN 1.582 nan 8.180 nan 0.000 0.573 77 A N 0.916 123.939 122.820 0.338 0.000 2.435 77 A HA 0.988 5.307 4.320 -0.002 0.000 0.304 77 A C -0.463 177.359 177.584 0.397 0.000 1.064 77 A CA -0.041 52.201 52.037 0.342 0.000 0.727 77 A CB 1.709 20.884 19.000 0.291 0.000 1.284 77 A HN 1.453 nan 8.150 nan 0.000 0.415 78 G N -0.245 108.774 108.800 0.365 0.000 2.634 78 G HA2 0.545 4.503 3.960 -0.002 0.000 0.309 78 G HA3 0.545 4.503 3.960 -0.002 0.000 0.309 78 G C -1.655 173.358 174.900 0.188 0.000 1.299 78 G CA -0.377 44.862 45.100 0.231 0.000 0.798 78 G HN 0.826 nan 8.290 nan 0.000 0.490 79 E N -0.461 119.825 120.200 0.143 0.000 2.199 79 E HA 0.643 4.992 4.350 -0.002 0.000 0.269 79 E C -0.567 176.136 176.600 0.171 0.000 0.899 79 E CA -0.614 55.873 56.400 0.145 0.000 0.772 79 E CB 1.493 31.271 29.700 0.130 0.000 1.155 79 E HN 0.412 nan 8.360 nan 0.000 0.408 80 L N 3.152 124.472 121.223 0.161 0.000 2.375 80 L HA 0.808 5.147 4.340 -0.002 0.000 0.271 80 L C 0.732 177.699 176.870 0.163 0.000 1.107 80 L CA -0.031 54.904 54.840 0.158 0.000 0.806 80 L CB 1.292 43.425 42.059 0.124 0.000 1.146 80 L HN 0.758 nan 8.230 nan 0.000 0.447 81 G N 0.277 109.177 108.800 0.166 0.000 2.489 81 G HA2 0.551 4.509 3.960 -0.002 0.000 0.305 81 G HA3 0.551 4.509 3.960 -0.002 0.000 0.305 81 G C -1.315 173.635 174.900 0.084 0.000 1.311 81 G CA -0.064 45.071 45.100 0.058 0.000 0.813 81 G HN 0.590 nan 8.290 nan 0.000 0.480 82 T N -1.999 112.539 114.554 -0.028 0.000 2.896 82 T HA 0.772 5.121 4.350 -0.002 0.000 0.297 82 T C -1.552 173.224 174.700 0.126 0.000 1.108 82 T CA -0.609 61.538 62.100 0.078 0.000 1.004 82 T CB 2.964 71.853 68.868 0.034 0.000 1.159 82 T HN 0.709 nan 8.240 nan 0.000 0.499 83 D N -0.032 120.487 120.400 0.198 0.000 2.692 83 D HA 0.354 4.993 4.640 -0.002 0.000 0.290 83 D C -0.937 175.470 176.300 0.178 0.000 1.281 83 D CA -0.668 53.470 54.000 0.230 0.000 0.804 83 D CB 1.815 42.842 40.800 0.377 0.000 1.331 83 D HN 0.691 nan 8.370 nan 0.000 0.432 84 L N 0.845 122.160 121.223 0.154 0.000 2.380 84 L HA 0.525 4.863 4.340 -0.002 0.000 0.273 84 L C -0.197 176.755 176.870 0.136 0.000 1.138 84 L CA -0.544 54.368 54.840 0.119 0.000 0.832 84 L CB 1.096 43.209 42.059 0.091 0.000 1.124 84 L HN 0.091 nan 8.230 nan 0.000 0.454 85 V N 1.859 121.857 119.914 0.139 0.000 2.760 85 V HA 0.529 4.648 4.120 -0.002 0.000 0.309 85 V C -0.401 175.765 176.094 0.121 0.000 1.077 85 V CA -0.461 61.930 62.300 0.150 0.000 0.910 85 V CB 2.107 34.075 31.823 0.241 0.000 1.008 85 V HN 0.835 nan 8.190 nan 0.000 0.424 86 S N 3.726 119.468 115.700 0.070 0.000 2.595 86 S HA 0.745 5.213 4.470 -0.002 0.000 0.281 86 S C -0.830 173.776 174.600 0.010 0.000 1.117 86 S CA -0.579 57.650 58.200 0.048 0.000 0.873 86 S CB 2.012 65.227 63.200 0.024 0.000 1.108 86 S HN 0.573 nan 8.310 nan 0.000 0.477 87 I N 3.406 123.981 120.570 0.009 0.000 2.464 87 I HA 0.275 4.444 4.170 -0.002 0.000 0.277 87 I C -1.572 174.524 176.117 -0.035 0.000 1.040 87 I CA -2.205 59.087 61.300 -0.013 0.000 1.153 87 I CB 1.933 39.937 38.000 0.005 0.000 1.274 87 I HN 0.455 nan 8.210 nan 0.000 0.469 88 P HA -0.212 nan 4.420 nan 0.000 0.217 88 P C 0.676 177.753 177.300 -0.372 0.000 1.151 88 P CA 1.683 64.623 63.100 -0.265 0.000 0.849 88 P CB 0.117 31.594 31.700 -0.372 0.000 0.787 89 H N -1.072 118.028 119.070 0.051 0.000 2.503 89 H HA 0.475 5.030 4.556 -0.003 0.000 0.296 89 H C 1.234 176.606 175.328 0.073 0.000 1.097 89 H CA 0.139 56.223 56.048 0.059 0.000 1.055 89 H CB 0.281 30.077 29.762 0.058 0.000 1.580 89 H HN 0.184 nan 8.280 nan 0.000 0.546 90 G N 1.099 109.969 108.800 0.116 0.000 3.252 90 G HA2 0.293 4.252 3.960 -0.002 0.000 0.181 90 G HA3 0.293 4.252 3.960 -0.002 0.000 0.181 90 G C -2.433 172.539 174.900 0.120 0.000 1.187 90 G CA -1.197 43.980 45.100 0.128 0.000 0.886 90 G HN -0.070 nan 8.290 nan 0.000 0.615 91 P HA 0.080 nan 4.420 nan 0.000 0.269 91 P C -0.796 176.538 177.300 0.056 0.000 1.209 91 P CA -0.146 63.015 63.100 0.103 0.000 0.776 91 P CB 0.830 32.585 31.700 0.091 0.000 0.876 92 N N 2.113 120.837 118.700 0.042 0.000 3.124 92 N HA 0.235 4.973 4.740 -0.002 0.000 0.284 92 N C -0.541 174.976 175.510 0.012 0.000 1.209 92 N CA -0.256 52.806 53.050 0.020 0.000 1.149 92 N CB -0.947 37.547 38.487 0.013 0.000 1.434 92 N HN 0.242 nan 8.380 nan 0.000 0.529 93 V N -1.729 118.190 119.914 0.008 0.000 3.206 93 V HA 0.732 4.851 4.120 -0.002 0.000 0.305 93 V C -0.402 175.690 176.094 -0.002 0.000 1.257 93 V CA -0.823 61.472 62.300 -0.008 0.000 1.057 93 V CB 1.858 33.660 31.823 -0.034 0.000 1.075 93 V HN 0.104 nan 8.190 nan 0.000 0.443 94 T N 1.644 116.191 114.554 -0.012 0.000 2.921 94 T HA 0.762 5.111 4.350 -0.002 0.000 0.297 94 T C -0.590 174.099 174.700 -0.019 0.000 1.013 94 T CA -0.205 61.898 62.100 0.004 0.000 0.990 94 T CB 1.422 70.297 68.868 0.013 0.000 1.023 94 T HN 1.713 nan 8.240 nan 0.000 0.447 95 V N 1.168 121.074 119.914 -0.013 0.000 3.102 95 V HA 0.771 4.890 4.120 -0.002 0.000 0.312 95 V C -0.507 175.590 176.094 0.004 0.000 1.135 95 V CA -1.584 60.684 62.300 -0.053 0.000 1.022 95 V CB 2.077 33.796 31.823 -0.174 0.000 1.056 95 V HN 0.840 nan 8.190 nan 0.000 0.436 96 R N 1.845 122.340 120.500 -0.008 0.000 2.198 96 R HA 0.789 5.127 4.340 -0.002 0.000 0.339 96 R C -0.285 176.039 176.300 0.041 0.000 1.020 96 R CA 0.281 56.403 56.100 0.037 0.000 0.864 96 R CB 0.765 31.078 30.300 0.022 0.000 1.105 96 R HN 1.252 nan 8.270 nan 0.000 0.463 97 A N 4.047 126.942 122.820 0.124 0.000 2.384 97 A HA 0.452 4.771 4.320 -0.002 0.000 0.312 97 A C -0.860 176.862 177.584 0.230 0.000 1.113 97 A CA -1.054 51.086 52.037 0.173 0.000 0.779 97 A CB 1.146 20.334 19.000 0.313 0.000 1.307 97 A HN 0.773 nan 8.150 nan 0.000 0.436 98 N N 0.381 119.217 118.700 0.227 0.000 2.518 98 N HA 0.349 5.088 4.740 -0.002 0.000 0.266 98 N C -0.965 174.727 175.510 0.303 0.000 1.196 98 N CA 0.432 53.612 53.050 0.216 0.000 0.947 98 N CB 1.320 39.917 38.487 0.183 0.000 1.098 98 N HN 0.651 nan 8.380 nan 0.000 0.450 99 I N 0.371 121.065 120.570 0.206 0.000 2.610 99 I HA 0.392 4.560 4.170 -0.002 0.000 0.289 99 I C -1.168 174.977 176.117 0.046 0.000 1.163 99 I CA -0.752 60.580 61.300 0.053 0.000 1.044 99 I CB 1.518 39.499 38.000 -0.032 0.000 1.251 99 I HN 0.469 nan 8.210 nan 0.000 0.424 100 A N 6.231 129.014 122.820 -0.062 0.000 2.260 100 A HA 0.799 5.117 4.320 -0.002 0.000 0.308 100 A C -0.106 177.394 177.584 -0.141 0.000 1.254 100 A CA -0.334 51.696 52.037 -0.012 0.000 0.874 100 A CB 0.799 19.842 19.000 0.072 0.000 1.153 100 A HN 0.880 nan 8.150 nan 0.000 0.527 101 A N 3.901 126.719 122.820 -0.004 0.000 2.316 101 A HA 0.554 4.873 4.320 -0.002 0.000 0.311 101 A C 0.028 177.567 177.584 -0.074 0.000 1.339 101 A CA -0.356 51.677 52.037 -0.006 0.000 0.960 101 A CB -0.399 18.632 19.000 0.052 0.000 1.152 101 A HN 0.765 nan 8.150 nan 0.000 0.547 102 I N 3.522 123.978 120.570 -0.191 0.000 2.505 102 I HA 0.058 4.227 4.170 -0.002 0.000 0.287 102 I C 1.551 177.659 176.117 -0.016 0.000 1.104 102 I CA 0.306 61.500 61.300 -0.176 0.000 1.387 102 I CB 0.974 38.764 38.000 -0.350 0.000 1.404 102 I HN 0.843 nan 8.210 nan 0.000 0.528 103 T N 1.182 115.759 114.554 0.039 0.000 2.990 103 T HA 0.259 4.607 4.350 -0.002 0.000 0.249 103 T C 0.555 175.298 174.700 0.070 0.000 1.039 103 T CA -0.017 62.099 62.100 0.026 0.000 1.036 103 T CB 0.488 69.368 68.868 0.020 0.000 0.994 103 T HN 0.427 nan 8.240 nan 0.000 0.489 104 E N 1.327 121.607 120.200 0.133 0.000 2.343 104 E HA 0.608 4.957 4.350 -0.002 0.000 0.278 104 E C -1.263 175.469 176.600 0.219 0.000 0.910 104 E CA -0.468 56.032 56.400 0.166 0.000 0.757 104 E CB 2.429 32.206 29.700 0.129 0.000 1.218 104 E HN 0.440 nan 8.360 nan 0.000 0.435 105 S N 0.471 116.325 115.700 0.257 0.000 2.596 105 S HA 0.627 5.096 4.470 -0.002 0.000 0.270 105 S C -1.505 173.246 174.600 0.251 0.000 1.155 105 S CA -1.003 57.341 58.200 0.240 0.000 0.827 105 S CB 2.388 65.716 63.200 0.213 0.000 1.130 105 S HN 0.351 nan 8.310 nan 0.000 0.467 106 D N 0.290 120.819 120.400 0.215 0.000 2.620 106 D HA 0.425 5.063 4.640 -0.002 0.000 0.252 106 D C -0.901 175.538 176.300 0.231 0.000 1.207 106 D CA -0.419 53.703 54.000 0.203 0.000 0.884 106 D CB 0.762 41.650 40.800 0.147 0.000 1.262 106 D HN 0.694 nan 8.370 nan 0.000 0.552 107 K N 2.415 122.962 120.400 0.245 0.000 3.077 107 K HA -0.252 4.067 4.320 -0.002 0.000 0.264 107 K C -0.194 176.579 176.600 0.288 0.000 1.008 107 K CA 0.432 56.866 56.287 0.245 0.000 0.740 107 K CB -1.185 31.429 32.500 0.190 0.000 1.273 107 K HN 0.458 nan 8.250 nan 0.000 0.477 108 F N 0.116 120.124 119.950 0.096 0.000 2.485 108 F HA 0.272 4.798 4.527 -0.003 0.000 0.274 108 F C 0.604 176.437 175.800 0.054 0.000 0.963 108 F CA -0.023 57.986 58.000 0.015 0.000 1.169 108 F CB 0.314 39.185 39.000 -0.215 0.000 1.145 108 F HN -0.042 nan 8.300 nan 0.000 0.682 109 F N 2.469 122.482 119.950 0.105 0.000 2.484 109 F HA 0.270 4.796 4.527 -0.002 0.000 0.360 109 F C 0.187 175.976 175.800 -0.018 0.000 1.101 109 F CA -0.093 57.751 58.000 -0.259 0.000 1.251 109 F CB 0.143 38.910 39.000 -0.389 0.000 1.132 109 F HN -0.207 nan 8.300 nan 0.000 0.570 110 I N 2.316 122.790 120.570 -0.160 0.000 2.498 110 I HA 0.138 4.307 4.170 -0.002 0.000 0.301 110 I C 0.221 176.007 176.117 -0.552 0.000 0.984 110 I CA -0.782 60.419 61.300 -0.165 0.000 1.204 110 I CB 1.422 39.359 38.000 -0.105 0.000 1.362 110 I HN 0.581 nan 8.210 nan 0.000 0.471 111 N N 3.912 121.952 118.700 -1.099 0.000 2.416 111 N HA 0.101 4.840 4.740 -0.002 0.000 0.271 111 N C 0.566 175.750 175.510 -0.544 0.000 1.245 111 N CA 0.421 52.695 53.050 -1.294 0.000 0.940 111 N CB 0.257 37.974 38.487 -1.283 0.000 1.175 111 N HN 0.976 nan 8.380 nan 0.000 0.483 112 G N 2.524 111.087 108.800 -0.395 0.000 2.326 112 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.286 112 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.286 112 G C 0.662 175.458 174.900 -0.174 0.000 1.096 112 G CA 0.407 45.395 45.100 -0.185 0.000 1.003 112 G HN 0.724 nan 8.290 nan 0.000 0.503 113 S N -0.892 114.615 115.700 -0.321 0.000 2.497 113 S HA 0.176 4.645 4.470 -0.002 0.000 0.221 113 S C 1.337 175.810 174.600 -0.212 0.000 1.037 113 S CA 1.096 59.127 58.200 -0.283 0.000 0.920 113 S CB 0.097 62.895 63.200 -0.671 0.000 0.800 113 S HN 1.638 nan 8.310 nan 0.000 0.505 114 N N 0.299 118.801 118.700 -0.330 0.000 2.984 114 N HA -0.113 4.625 4.740 -0.002 0.000 0.227 114 N C -0.352 174.891 175.510 -0.445 0.000 0.903 114 N CA 1.485 54.409 53.050 -0.210 0.000 0.995 114 N CB -1.758 36.707 38.487 -0.037 0.000 1.065 114 N HN 0.851 nan 8.380 nan 0.000 0.585 115 W N 0.004 121.073 121.300 -0.385 0.000 2.516 115 W HA 0.701 5.359 4.660 -0.002 0.000 0.343 115 W C 0.181 176.637 176.519 -0.104 0.000 1.094 115 W CA -0.496 56.624 57.345 -0.376 0.000 1.250 115 W CB 0.465 29.766 29.460 -0.266 0.000 1.308 115 W HN -0.016 nan 8.180 nan 0.000 0.588 116 E N 0.956 121.322 120.200 0.277 0.000 2.676 116 E HA 0.350 4.699 4.350 -0.002 0.000 0.222 116 E C 0.519 177.407 176.600 0.480 0.000 0.968 116 E CA -0.027 56.542 56.400 0.282 0.000 1.090 116 E CB 1.401 31.143 29.700 0.069 0.000 1.066 116 E HN 0.657 nan 8.360 nan 0.000 0.496 117 G N 0.190 109.286 108.800 0.492 0.000 2.554 117 G HA2 0.600 4.558 3.960 -0.002 0.000 0.306 117 G HA3 0.600 4.558 3.960 -0.002 0.000 0.306 117 G C -1.825 173.212 174.900 0.228 0.000 1.320 117 G CA -0.669 44.625 45.100 0.323 0.000 0.800 117 G HN 0.060 nan 8.290 nan 0.000 0.481 118 I N -0.614 120.057 120.570 0.168 0.000 2.722 118 I HA 0.688 4.856 4.170 -0.002 0.000 0.295 118 I C -1.828 174.421 176.117 0.220 0.000 1.161 118 I CA -1.214 60.158 61.300 0.120 0.000 1.032 118 I CB 2.214 40.302 38.000 0.147 0.000 1.244 118 I HN 0.525 nan 8.210 nan 0.000 0.421 119 L N 7.456 128.745 121.223 0.110 0.000 2.324 119 L HA 0.671 5.010 4.340 -0.002 0.000 0.274 119 L C -0.139 176.733 176.870 0.004 0.000 1.012 119 L CA -0.036 54.838 54.840 0.056 0.000 0.859 119 L CB 1.068 43.013 42.059 -0.189 0.000 1.224 119 L HN 0.631 nan 8.230 nan 0.000 0.429 120 G N 5.114 113.971 108.800 0.096 0.000 2.351 120 G HA2 0.388 4.346 3.960 -0.002 0.000 0.287 120 G HA3 0.388 4.346 3.960 -0.002 0.000 0.287 120 G C 0.413 175.320 174.900 0.012 0.000 1.159 120 G CA -0.399 44.741 45.100 0.067 0.000 0.929 120 G HN 0.741 nan 8.290 nan 0.000 0.435 121 L N 2.003 123.186 121.223 -0.067 0.000 2.607 121 L HA 0.252 4.590 4.340 -0.002 0.000 0.228 121 L C 1.899 178.740 176.870 -0.049 0.000 1.123 121 L CA -0.154 54.600 54.840 -0.143 0.000 0.890 121 L CB -0.069 41.714 42.059 -0.459 0.000 1.103 121 L HN 0.586 nan 8.230 nan 0.000 0.468 122 A N -0.750 122.037 122.820 -0.056 0.000 2.260 122 A HA 0.360 4.678 4.320 -0.002 0.000 0.278 122 A C -0.548 176.823 177.584 -0.356 0.000 1.269 122 A CA -0.122 51.739 52.037 -0.294 0.000 0.824 122 A CB 0.018 18.912 19.000 -0.177 0.000 1.238 122 A HN 0.098 nan 8.150 nan 0.000 0.507 123 Y N -1.690 118.507 120.300 -0.171 0.000 2.295 123 Y HA 0.405 4.954 4.550 -0.002 0.000 0.331 123 Y C 1.703 177.592 175.900 -0.018 0.000 1.311 123 Y CA 0.276 58.342 58.100 -0.058 0.000 1.430 123 Y CB 0.692 39.122 38.460 -0.050 0.000 1.339 123 Y HN 0.658 nan 8.280 nan 0.000 0.552 124 A N 0.311 123.253 122.820 0.204 0.000 1.978 124 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 124 A C 1.986 179.627 177.584 0.096 0.000 1.170 124 A CA 1.886 53.998 52.037 0.124 0.000 0.636 124 A CB -0.779 18.290 19.000 0.114 0.000 0.810 124 A HN 0.956 nan 8.150 nan 0.000 0.448 125 E N 0.000 120.268 120.200 0.113 0.000 2.171 125 E HA -0.199 4.150 4.350 -0.002 0.000 0.197 125 E C 1.468 178.117 176.600 0.082 0.000 0.997 125 E CA 1.552 58.008 56.400 0.094 0.000 0.810 125 E CB -0.235 29.537 29.700 0.120 0.000 0.738 125 E HN 0.857 nan 8.360 nan 0.000 0.467 126 I N -2.764 117.823 120.570 0.029 0.000 3.914 126 I HA 0.400 4.569 4.170 -0.002 0.000 0.333 126 I C 0.423 176.528 176.117 -0.020 0.000 1.449 126 I CA -0.617 60.656 61.300 -0.046 0.000 1.135 126 I CB 0.487 38.297 38.000 -0.317 0.000 1.073 126 I HN -0.121 nan 8.210 nan 0.000 0.401 127 A N 1.878 124.712 122.820 0.024 0.000 2.332 127 A HA 0.660 4.978 4.320 -0.002 0.000 0.258 127 A C 0.116 177.718 177.584 0.031 0.000 1.087 127 A CA -0.445 51.619 52.037 0.045 0.000 0.802 127 A CB 0.534 19.578 19.000 0.073 0.000 1.042 127 A HN 0.395 nan 8.150 nan 0.000 0.489 128 R N 1.054 121.569 120.500 0.024 0.000 2.664 128 R HA 0.349 4.687 4.340 -0.002 0.000 0.286 128 R C -2.300 174.022 176.300 0.036 0.000 0.967 128 R CA -1.846 54.252 56.100 -0.003 0.000 0.933 128 R CB 1.017 31.263 30.300 -0.089 0.000 1.146 128 R HN 0.401 nan 8.270 nan 0.000 0.468 129 P HA -0.129 nan 4.420 nan 0.000 0.220 129 P C -0.629 176.684 177.300 0.022 0.000 1.148 129 P CA 1.333 64.446 63.100 0.022 0.000 0.803 129 P CB 0.327 32.046 31.700 0.031 0.000 0.782 130 D N -3.922 116.497 120.400 0.032 0.000 2.768 130 D HA 0.057 4.695 4.640 -0.002 0.000 0.327 130 D C -0.235 176.090 176.300 0.042 0.000 1.302 130 D CA -0.684 53.335 54.000 0.032 0.000 0.897 130 D CB -0.385 40.431 40.800 0.028 0.000 1.420 130 D HN -0.235 nan 8.370 nan 0.000 0.494 131 D N -0.521 119.904 120.400 0.040 0.000 2.392 131 D HA -0.124 4.514 4.640 -0.002 0.000 0.228 131 D C 1.214 177.542 176.300 0.048 0.000 1.003 131 D CA 0.939 54.968 54.000 0.048 0.000 0.917 131 D CB -0.374 40.452 40.800 0.043 0.000 0.890 131 D HN 0.307 nan 8.370 nan 0.000 0.532 132 S N -0.504 115.221 115.700 0.042 0.000 2.496 132 S HA -0.015 4.454 4.470 -0.002 0.000 0.224 132 S C 0.916 175.545 174.600 0.050 0.000 0.996 132 S CA -0.545 57.679 58.200 0.040 0.000 0.927 132 S CB -0.430 62.789 63.200 0.032 0.000 0.774 132 S HN 0.195 nan 8.310 nan 0.000 0.524 133 L N 3.406 124.665 121.223 0.061 0.000 2.385 133 L HA 0.370 4.708 4.340 -0.002 0.000 0.285 133 L C 0.190 177.112 176.870 0.087 0.000 1.125 133 L CA -0.210 54.676 54.840 0.077 0.000 0.890 133 L CB -0.003 42.110 42.059 0.090 0.000 1.251 133 L HN 0.287 nan 8.230 nan 0.000 0.445 134 E N 6.443 126.689 120.200 0.078 0.000 2.493 134 E HA 0.056 4.405 4.350 -0.002 0.000 0.255 134 E C -2.129 174.533 176.600 0.102 0.000 0.999 134 E CA -1.301 55.145 56.400 0.076 0.000 0.934 134 E CB 0.541 30.270 29.700 0.048 0.000 0.940 134 E HN 0.441 nan 8.360 nan 0.000 0.473 135 P HA -0.031 nan 4.420 nan 0.000 0.272 135 P C -0.013 177.374 177.300 0.145 0.000 1.240 135 P CA -0.234 62.957 63.100 0.151 0.000 0.791 135 P CB 0.380 32.158 31.700 0.129 0.000 0.978 136 F N 1.140 121.117 119.950 0.045 0.000 2.065 136 F HA -0.233 4.292 4.527 -0.003 0.000 0.298 136 F C 2.006 177.780 175.800 -0.043 0.000 1.112 136 F CA 1.577 59.552 58.000 -0.042 0.000 1.212 136 F CB -0.730 38.154 39.000 -0.193 0.000 0.975 136 F HN 0.191 nan 8.300 nan 0.000 0.476 137 F N 1.248 121.153 119.950 -0.075 0.000 2.216 137 F HA -0.206 4.320 4.527 -0.003 0.000 0.300 137 F C 2.377 178.077 175.800 -0.168 0.000 1.085 137 F CA 2.007 59.910 58.000 -0.162 0.000 1.326 137 F CB -0.577 38.395 39.000 -0.047 0.000 1.027 137 F HN 0.046 nan 8.300 nan 0.000 0.497 138 D N -0.869 119.556 120.400 0.042 0.000 2.117 138 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 138 D C 2.345 178.568 176.300 -0.128 0.000 0.987 138 D CA 1.578 55.588 54.000 0.016 0.000 0.829 138 D CB -0.070 40.774 40.800 0.073 0.000 0.961 138 D HN 0.252 nan 8.370 nan 0.000 0.460 139 S N 0.964 116.535 115.700 -0.214 0.000 2.368 139 S HA -0.140 4.329 4.470 -0.002 0.000 0.225 139 S C 1.932 176.305 174.600 -0.378 0.000 1.030 139 S CA 0.348 58.393 58.200 -0.259 0.000 0.999 139 S CB -0.254 62.785 63.200 -0.269 0.000 0.844 139 S HN 0.160 nan 8.310 nan 0.000 0.459 140 L N 2.028 122.875 121.223 -0.626 0.000 2.012 140 L HA -0.073 4.265 4.340 -0.002 0.000 0.210 140 L C 2.164 178.768 176.870 -0.444 0.000 1.073 140 L CA 1.747 56.196 54.840 -0.653 0.000 0.748 140 L CB -0.771 40.706 42.059 -0.969 0.000 0.891 140 L HN 0.146 nan 8.230 nan 0.000 0.431 141 V N -0.466 119.204 119.914 -0.406 0.000 2.427 141 V HA -0.245 3.873 4.120 -0.002 0.000 0.248 141 V C 2.540 178.549 176.094 -0.141 0.000 1.051 141 V CA 1.959 64.128 62.300 -0.219 0.000 1.048 141 V CB -0.648 31.122 31.823 -0.088 0.000 0.666 141 V HN 0.468 nan 8.190 nan 0.000 0.456 142 K N -0.363 119.953 120.400 -0.139 0.000 2.103 142 K HA -0.107 4.212 4.320 -0.002 0.000 0.204 142 K C 2.108 178.628 176.600 -0.133 0.000 1.052 142 K CA 1.117 57.342 56.287 -0.102 0.000 0.945 142 K CB -0.097 32.358 32.500 -0.076 0.000 0.722 142 K HN 0.492 nan 8.250 nan 0.000 0.443 143 Q N 0.159 119.856 119.800 -0.171 0.000 2.424 143 Q HA -0.002 4.337 4.340 -0.002 0.000 0.204 143 Q C 0.515 176.387 176.000 -0.214 0.000 0.933 143 Q CA 0.662 56.363 55.803 -0.171 0.000 0.929 143 Q CB 0.787 29.430 28.738 -0.159 0.000 1.037 143 Q HN 0.312 nan 8.270 nan 0.000 0.511 144 T N -3.979 110.430 114.554 -0.241 0.000 2.804 144 T HA 0.248 4.597 4.350 -0.002 0.000 0.290 144 T C 0.179 174.707 174.700 -0.286 0.000 1.099 144 T CA -0.835 61.104 62.100 -0.268 0.000 1.011 144 T CB 1.135 69.900 68.868 -0.172 0.000 1.291 144 T HN -0.005 nan 8.240 nan 0.000 0.523 145 H N -0.395 118.654 119.070 -0.035 0.000 2.526 145 H HA 0.340 4.895 4.556 -0.003 0.000 0.274 145 H C 0.406 175.734 175.328 0.000 0.000 0.999 145 H CA -0.083 55.957 56.048 -0.013 0.000 1.157 145 H CB -0.112 29.648 29.762 -0.003 0.000 1.407 145 H HN 0.295 nan 8.280 nan 0.000 0.568 146 V N 3.982 123.930 119.914 0.056 0.000 2.493 146 V HA -0.009 4.109 4.120 -0.002 0.000 0.292 146 V C -1.727 174.414 176.094 0.077 0.000 1.016 146 V CA -0.925 61.410 62.300 0.058 0.000 1.097 146 V CB 0.471 32.279 31.823 -0.025 0.000 0.947 146 V HN 0.129 nan 8.190 nan 0.000 0.479 147 P HA 0.001 nan 4.420 nan 0.000 0.266 147 P C 0.025 177.454 177.300 0.216 0.000 1.193 147 P CA -0.073 63.122 63.100 0.158 0.000 0.770 147 P CB 0.265 32.065 31.700 0.166 0.000 0.836 148 N N 3.237 122.073 118.700 0.226 0.000 3.103 148 N HA 0.173 4.911 4.740 -0.002 0.000 0.305 148 N C -0.914 174.813 175.510 0.361 0.000 1.232 148 N CA 0.357 53.627 53.050 0.365 0.000 1.190 148 N CB -1.160 37.490 38.487 0.271 0.000 1.461 148 N HN 0.331 nan 8.380 nan 0.000 0.538 149 L N 1.676 123.159 121.223 0.432 0.000 2.672 149 L HA 0.555 4.893 4.340 -0.002 0.000 0.256 149 L C -1.864 175.173 176.870 0.278 0.000 0.946 149 L CA -0.914 54.045 54.840 0.198 0.000 0.889 149 L CB 0.985 43.086 42.059 0.070 0.000 1.441 149 L HN 0.143 nan 8.230 nan 0.000 0.418 150 F N 1.362 121.268 119.950 -0.073 0.000 2.626 150 F HA 0.917 5.442 4.527 -0.003 0.000 0.311 150 F C -1.054 174.674 175.800 -0.119 0.000 1.088 150 F CA -0.450 57.496 58.000 -0.090 0.000 0.949 150 F CB 1.767 40.658 39.000 -0.182 0.000 1.322 150 F HN 0.476 nan 8.300 nan 0.000 0.461 151 S N 1.913 117.604 115.700 -0.014 0.000 2.549 151 S HA 0.862 5.330 4.470 -0.002 0.000 0.280 151 S C -1.574 173.022 174.600 -0.007 0.000 1.109 151 S CA -0.858 57.205 58.200 -0.228 0.000 0.905 151 S CB 1.924 64.807 63.200 -0.529 0.000 1.081 151 S HN 0.867 nan 8.310 nan 0.000 0.477 152 L N 1.726 122.910 121.223 -0.065 0.000 2.381 152 L HA 0.569 4.907 4.340 -0.002 0.000 0.274 152 L C -0.445 176.462 176.870 0.062 0.000 0.988 152 L CA -0.406 54.456 54.840 0.037 0.000 0.824 152 L CB 2.077 44.170 42.059 0.056 0.000 1.263 152 L HN 0.783 nan 8.230 nan 0.000 0.410 153 Q N 4.894 124.766 119.800 0.120 0.000 2.456 153 Q HA 0.459 4.797 4.340 -0.002 0.000 0.252 153 Q C -1.632 174.333 176.000 -0.059 0.000 1.042 153 Q CA -0.533 55.350 55.803 0.134 0.000 0.766 153 Q CB 1.153 29.986 28.738 0.158 0.000 1.196 153 Q HN 0.627 nan 8.270 nan 0.000 0.504 154 L N 3.701 124.829 121.223 -0.159 0.000 2.255 154 L HA 0.457 4.796 4.340 -0.002 0.000 0.289 154 L C -0.540 176.255 176.870 -0.125 0.000 1.046 154 L CA -0.782 53.810 54.840 -0.413 0.000 0.816 154 L CB 0.970 42.631 42.059 -0.663 0.000 1.197 154 L HN 0.622 nan 8.230 nan 0.000 0.427 155 c N 3.036 121.640 118.600 0.007 0.000 2.307 155 c HA 0.622 5.191 4.570 -0.002 0.000 0.340 155 c C 1.271 175.465 174.090 0.173 0.000 1.275 155 c CA -0.718 55.659 56.329 0.081 0.000 1.811 155 c CB 0.478 43.026 42.510 0.063 0.000 2.372 155 c HN 0.960 nan 8.230 nan 0.000 0.531 156 G N 1.690 110.556 108.800 0.110 0.000 2.508 156 G HA2 0.558 4.516 3.960 -0.002 0.000 0.278 156 G HA3 0.558 4.516 3.960 -0.002 0.000 0.278 156 G C 0.236 175.169 174.900 0.055 0.000 1.389 156 G CA 0.113 45.275 45.100 0.103 0.000 1.050 156 G HN 1.102 nan 8.290 nan 0.000 0.522 171 G N 1.089 109.947 108.800 0.097 0.000 2.727 171 G HA2 0.995 4.953 3.960 -0.002 0.000 0.289 171 G HA3 0.995 4.953 3.960 -0.002 0.000 0.289 171 G C -0.313 174.707 174.900 0.200 0.000 1.418 171 G CA -0.011 45.159 45.100 0.116 0.000 0.818 171 G HN 1.861 nan 8.290 nan 0.000 0.486 172 G N -1.553 107.303 108.800 0.094 0.000 2.325 172 G HA2 0.584 4.543 3.960 -0.002 0.000 0.295 172 G HA3 0.584 4.543 3.960 -0.002 0.000 0.295 172 G C -1.414 173.491 174.900 0.007 0.000 1.274 172 G CA 0.134 45.245 45.100 0.019 0.000 0.857 172 G HN 1.264 nan 8.290 nan 0.000 0.499 173 S N -0.379 115.322 115.700 0.002 0.000 2.547 173 S HA 0.673 5.142 4.470 -0.002 0.000 0.281 173 S C -0.592 174.042 174.600 0.056 0.000 1.118 173 S CA -0.498 57.724 58.200 0.037 0.000 0.947 173 S CB 1.704 64.935 63.200 0.052 0.000 1.053 173 S HN 0.813 nan 8.310 nan 0.000 0.482 174 M N 4.663 124.302 119.600 0.066 0.000 2.043 174 M HA 0.497 4.976 4.480 -0.002 0.000 0.322 174 M C -1.789 174.580 176.300 0.114 0.000 0.962 174 M CA -0.650 54.698 55.300 0.080 0.000 0.927 174 M CB 0.224 32.844 32.600 0.034 0.000 1.466 174 M HN 0.441 nan 8.290 nan 0.000 0.412 175 I N 6.631 127.274 120.570 0.122 0.000 2.315 175 I HA 0.349 4.518 4.170 -0.002 0.000 0.291 175 I C -0.272 175.905 176.117 0.100 0.000 1.006 175 I CA -0.424 60.918 61.300 0.071 0.000 1.265 175 I CB 0.743 38.713 38.000 -0.051 0.000 1.387 175 I HN 0.744 nan 8.210 nan 0.000 0.475 176 I N 4.862 125.535 120.570 0.173 0.000 2.354 176 I HA 0.461 4.630 4.170 -0.002 0.000 0.292 176 I C 1.022 177.306 176.117 0.278 0.000 0.989 176 I CA -0.134 61.335 61.300 0.281 0.000 1.188 176 I CB 1.641 39.818 38.000 0.296 0.000 1.342 176 I HN 0.851 nan 8.210 nan 0.000 0.457 177 G N 3.906 112.879 108.800 0.288 0.000 2.175 177 G HA2 -0.076 3.882 3.960 -0.002 0.000 0.244 177 G HA3 -0.076 3.882 3.960 -0.002 0.000 0.244 177 G C 0.208 175.222 174.900 0.191 0.000 0.982 177 G CA -0.184 45.082 45.100 0.277 0.000 0.641 177 G HN 1.196 nan 8.290 nan 0.000 0.527 178 G N -1.285 107.425 108.800 -0.149 0.000 2.428 178 G HA2 0.599 4.558 3.960 -0.002 0.000 0.304 178 G HA3 0.599 4.558 3.960 -0.002 0.000 0.304 178 G C -1.516 173.058 174.900 -0.543 0.000 1.303 178 G CA -0.425 44.435 45.100 -0.399 0.000 0.825 178 G HN 0.756 nan 8.290 nan 0.000 0.484 179 I N 0.852 121.165 120.570 -0.428 0.000 2.465 179 I HA 0.334 4.503 4.170 -0.002 0.000 0.291 179 I C -1.282 174.685 176.117 -0.249 0.000 1.014 179 I CA -0.668 60.489 61.300 -0.237 0.000 1.093 179 I CB 2.229 40.133 38.000 -0.160 0.000 1.267 179 I HN 0.347 nan 8.210 nan 0.000 0.431 180 D N 5.275 125.620 120.400 -0.092 0.000 2.427 180 D HA 0.173 4.811 4.640 -0.002 0.000 0.226 180 D C 1.009 177.248 176.300 -0.102 0.000 1.076 180 D CA -0.204 53.761 54.000 -0.058 0.000 0.849 180 D CB 0.695 41.485 40.800 -0.017 0.000 1.052 180 D HN 0.451 nan 8.370 nan 0.000 0.515 181 H N 1.667 120.786 119.070 0.082 0.000 2.543 181 H HA -0.095 4.460 4.556 -0.003 0.000 0.286 181 H C 1.728 176.868 175.328 -0.314 0.000 1.037 181 H CA 1.147 57.118 56.048 -0.129 0.000 1.250 181 H CB 0.214 29.906 29.762 -0.116 0.000 1.373 181 H HN 0.398 nan 8.280 nan 0.000 0.580 182 S N 0.307 115.953 115.700 -0.089 0.000 2.527 182 S HA 0.031 4.500 4.470 -0.002 0.000 0.222 182 S C 1.820 176.318 174.600 -0.170 0.000 0.985 182 S CA -0.014 58.117 58.200 -0.115 0.000 0.921 182 S CB -0.333 62.839 63.200 -0.047 0.000 0.772 182 S HN 0.287 nan 8.310 nan 0.000 0.529 183 L N 0.544 121.606 121.223 -0.268 0.000 2.591 183 L HA 0.327 4.666 4.340 -0.002 0.000 0.228 183 L C 0.349 177.067 176.870 -0.253 0.000 1.133 183 L CA -0.192 54.432 54.840 -0.361 0.000 0.880 183 L CB -0.436 41.181 42.059 -0.735 0.000 1.033 183 L HN 0.591 nan 8.230 nan 0.000 0.450 184 Y N -2.286 117.829 120.300 -0.308 0.000 2.655 184 Y HA 0.670 5.218 4.550 -0.002 0.000 0.336 184 Y C -0.444 175.419 175.900 -0.062 0.000 1.154 184 Y CA -1.553 56.462 58.100 -0.141 0.000 1.055 184 Y CB 0.982 39.420 38.460 -0.036 0.000 1.295 184 Y HN -0.093 nan 8.280 nan 0.000 0.465 185 T N -0.891 113.688 114.554 0.040 0.000 2.916 185 T HA 0.798 5.146 4.350 -0.002 0.000 0.292 185 T C 0.320 175.084 174.700 0.107 0.000 1.055 185 T CA -0.255 61.815 62.100 -0.051 0.000 1.009 185 T CB 1.104 69.932 68.868 -0.066 0.000 1.118 185 T HN 2.391 nan 8.240 nan 0.000 0.497 186 G N 1.509 110.345 108.800 0.059 0.000 2.642 186 G HA2 -0.028 3.930 3.960 -0.002 0.000 0.231 186 G HA3 -0.028 3.930 3.960 -0.002 0.000 0.231 186 G C -0.214 174.811 174.900 0.209 0.000 1.338 186 G CA -0.276 44.898 45.100 0.123 0.000 0.883 186 G HN 1.284 nan 8.290 nan 0.000 0.570 187 S N -0.809 114.999 115.700 0.180 0.000 2.687 187 S HA 0.700 5.169 4.470 -0.002 0.000 0.283 187 S C 0.304 174.891 174.600 -0.021 0.000 1.170 187 S CA -0.577 57.661 58.200 0.064 0.000 1.008 187 S CB 1.523 64.635 63.200 -0.147 0.000 1.026 187 S HN 0.654 nan 8.310 nan 0.000 0.541 188 L N 1.656 122.735 121.223 -0.239 0.000 2.275 188 L HA 0.410 4.748 4.340 -0.002 0.000 0.288 188 L C -1.278 175.157 176.870 -0.725 0.000 1.046 188 L CA -0.317 54.240 54.840 -0.471 0.000 0.805 188 L CB 0.677 42.381 42.059 -0.593 0.000 1.193 188 L HN 0.651 nan 8.230 nan 0.000 0.426 189 W N 2.927 123.799 121.300 -0.713 0.000 2.475 189 W HA 0.445 5.104 4.660 -0.003 0.000 0.317 189 W C -0.692 175.195 176.519 -1.053 0.000 1.046 189 W CA -0.258 56.517 57.345 -0.949 0.000 1.215 189 W CB 0.964 29.538 29.460 -1.476 0.000 1.335 189 W HN 0.224 nan 8.180 nan 0.000 0.471 190 Y N 1.601 121.702 120.300 -0.332 0.000 2.387 190 Y HA 0.540 5.088 4.550 -0.003 0.000 0.336 190 Y C 0.635 176.699 175.900 0.275 0.000 1.067 190 Y CA -0.726 57.342 58.100 -0.053 0.000 1.114 190 Y CB 2.028 40.443 38.460 -0.075 0.000 1.208 190 Y HN 0.170 nan 8.280 nan 0.000 0.458 191 T N 4.308 119.182 114.554 0.534 0.000 2.887 191 T HA 0.520 4.868 4.350 -0.002 0.000 0.288 191 T C -2.881 171.996 174.700 0.294 0.000 1.021 191 T CA -2.670 59.713 62.100 0.471 0.000 1.000 191 T CB 1.159 70.277 68.868 0.417 0.000 1.034 191 T HN 0.248 nan 8.240 nan 0.000 0.467 192 P HA 0.322 nan 4.420 nan 0.000 0.271 192 P C -0.595 176.808 177.300 0.172 0.000 1.216 192 P CA -0.255 62.944 63.100 0.165 0.000 0.776 192 P CB 0.340 32.118 31.700 0.131 0.000 0.881 193 I N 3.604 124.276 120.570 0.169 0.000 2.322 193 I HA 0.175 4.343 4.170 -0.002 0.000 0.292 193 I C 1.923 178.135 176.117 0.158 0.000 1.060 193 I CA -0.101 61.325 61.300 0.209 0.000 1.309 193 I CB 0.571 38.724 38.000 0.256 0.000 1.415 193 I HN 0.439 nan 8.210 nan 0.000 0.492 194 R N 5.568 126.173 120.500 0.174 0.000 2.083 194 R HA -0.008 4.331 4.340 -0.002 0.000 0.237 194 R C 0.885 177.245 176.300 0.100 0.000 1.137 194 R CA 1.426 57.608 56.100 0.138 0.000 0.951 194 R CB 0.291 30.692 30.300 0.169 0.000 0.851 194 R HN 0.557 nan 8.270 nan 0.000 0.434 195 R N 0.025 120.618 120.500 0.156 0.000 2.668 195 R HA 0.129 4.467 4.340 -0.002 0.000 0.272 195 R C -1.501 174.859 176.300 0.101 0.000 1.019 195 R CA -0.500 55.628 56.100 0.046 0.000 0.894 195 R CB 1.777 32.015 30.300 -0.103 0.000 1.228 195 R HN 0.103 nan 8.270 nan 0.000 0.460 196 E N 4.405 124.496 120.200 -0.181 0.000 1.932 196 E HA 0.097 4.445 4.350 -0.002 0.000 0.259 196 E C -0.193 176.276 176.600 -0.218 0.000 1.099 196 E CA -0.055 55.971 56.400 -0.622 0.000 0.970 196 E CB 0.303 29.349 29.700 -1.090 0.000 1.143 196 E HN 0.478 nan 8.360 nan 0.000 0.441 197 W N 1.704 122.919 121.300 -0.142 0.000 4.757 197 W HA 0.185 4.844 4.660 -0.001 0.000 0.172 197 W C -0.374 176.111 176.519 -0.056 0.000 3.206 197 W CA -0.194 57.117 57.345 -0.057 0.000 1.735 197 W CB -0.398 29.013 29.460 -0.082 0.000 1.720 197 W HN 0.048 nan 8.180 nan 0.000 0.705 198 Y N 0.391 120.522 120.300 -0.281 0.000 2.418 198 Y HA 0.387 4.936 4.550 -0.003 0.000 0.327 198 Y C -0.228 175.611 175.900 -0.103 0.000 1.309 198 Y CA -0.632 57.278 58.100 -0.317 0.000 1.423 198 Y CB 0.182 38.301 38.460 -0.569 0.000 1.423 198 Y HN -0.181 nan 8.280 nan 0.000 0.532 199 Y N 0.934 121.436 120.300 0.337 0.000 2.714 199 Y HA 0.130 4.679 4.550 -0.002 0.000 0.333 199 Y C 0.312 176.370 175.900 0.263 0.000 1.220 199 Y CA -0.355 57.960 58.100 0.358 0.000 1.513 199 Y CB -0.151 38.538 38.460 0.381 0.000 1.435 199 Y HN 0.392 nan 8.280 nan 0.000 0.489 200 E N 2.829 123.243 120.200 0.357 0.000 2.289 200 E HA 0.404 4.753 4.350 -0.002 0.000 0.278 200 E C -0.674 176.085 176.600 0.266 0.000 1.032 200 E CA -0.413 56.166 56.400 0.299 0.000 0.854 200 E CB 0.801 30.761 29.700 0.434 0.000 1.046 200 E HN 0.442 nan 8.360 nan 0.000 0.409 201 V N 1.555 121.591 119.914 0.204 0.000 3.156 201 V HA 0.643 4.762 4.120 -0.002 0.000 0.311 201 V C -0.510 175.659 176.094 0.125 0.000 1.208 201 V CA -1.003 61.397 62.300 0.165 0.000 1.063 201 V CB 1.689 33.603 31.823 0.152 0.000 1.098 201 V HN 0.587 nan 8.190 nan 0.000 0.452 202 I N 1.491 122.115 120.570 0.091 0.000 2.418 202 I HA 0.492 4.660 4.170 -0.002 0.000 0.287 202 I C -0.787 175.342 176.117 0.019 0.000 1.008 202 I CA -0.409 60.937 61.300 0.076 0.000 1.104 202 I CB 1.874 39.926 38.000 0.088 0.000 1.264 202 I HN 0.498 nan 8.210 nan 0.000 0.438 203 I N 6.662 127.248 120.570 0.025 0.000 2.342 203 I HA 0.128 4.296 4.170 -0.002 0.000 0.291 203 I C 1.097 177.251 176.117 0.061 0.000 1.010 203 I CA -0.256 61.024 61.300 -0.034 0.000 1.308 203 I CB 1.685 39.633 38.000 -0.086 0.000 1.400 203 I HN 0.491 nan 8.210 nan 0.000 0.488 204 V N 2.836 122.761 119.914 0.018 0.000 3.643 204 V HA 0.417 4.535 4.120 -0.002 0.000 0.280 204 V C 0.512 176.645 176.094 0.064 0.000 1.351 204 V CA 0.059 62.401 62.300 0.070 0.000 1.073 204 V CB -0.122 31.712 31.823 0.018 0.000 0.863 204 V HN 0.867 nan 8.190 nan 0.000 0.436 205 R N -0.498 119.977 120.500 -0.042 0.000 2.664 205 R HA 0.655 4.994 4.340 -0.002 0.000 0.260 205 R C -2.490 173.661 176.300 -0.248 0.000 1.062 205 R CA -0.363 55.649 56.100 -0.147 0.000 0.902 205 R CB 2.535 32.528 30.300 -0.512 0.000 1.258 205 R HN 0.046 nan 8.270 nan 0.000 0.465 206 V N 2.784 122.523 119.914 -0.291 0.000 2.638 206 V HA 0.484 4.602 4.120 -0.002 0.000 0.306 206 V C -0.842 175.184 176.094 -0.113 0.000 1.052 206 V CA -0.721 61.417 62.300 -0.270 0.000 0.885 206 V CB 1.991 33.506 31.823 -0.512 0.000 0.999 206 V HN 0.777 nan 8.190 nan 0.000 0.424 207 E N 4.537 124.709 120.200 -0.047 0.000 2.288 207 E HA 0.612 4.961 4.350 -0.002 0.000 0.268 207 E C -1.510 175.077 176.600 -0.022 0.000 0.885 207 E CA -0.908 55.478 56.400 -0.023 0.000 0.767 207 E CB 2.893 32.608 29.700 0.025 0.000 1.220 207 E HN 0.360 nan 8.360 nan 0.000 0.427 208 I N 2.864 123.424 120.570 -0.017 0.000 2.382 208 I HA 0.193 4.361 4.170 -0.002 0.000 0.285 208 I C -0.104 176.026 176.117 0.021 0.000 1.007 208 I CA -0.705 60.593 61.300 -0.003 0.000 1.142 208 I CB 0.541 38.526 38.000 -0.025 0.000 1.289 208 I HN 0.628 nan 8.210 nan 0.000 0.453 209 N N 5.001 123.731 118.700 0.050 0.000 2.738 209 N HA -0.198 4.541 4.740 -0.002 0.000 0.249 209 N C 1.142 176.675 175.510 0.038 0.000 1.047 209 N CA 1.334 54.419 53.050 0.059 0.000 0.707 209 N CB -0.726 37.800 38.487 0.064 0.000 0.937 209 N HN 1.109 nan 8.380 nan 0.000 0.545 210 G N -1.149 107.669 108.800 0.031 0.000 2.189 210 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.267 210 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.267 210 G C -0.063 174.838 174.900 0.003 0.000 0.975 210 G CA 0.669 45.782 45.100 0.022 0.000 0.644 210 G HN 0.705 nan 8.290 nan 0.000 0.537 211 Q N 0.862 120.661 119.800 -0.002 0.000 2.340 211 Q HA 0.433 4.772 4.340 -0.002 0.000 0.259 211 Q C -0.459 175.522 176.000 -0.032 0.000 0.964 211 Q CA -0.752 55.041 55.803 -0.017 0.000 0.900 211 Q CB 0.649 29.379 28.738 -0.012 0.000 1.228 211 Q HN 0.247 nan 8.270 nan 0.000 0.449 212 D N 3.407 123.776 120.400 -0.051 0.000 2.493 212 D HA -0.115 4.524 4.640 -0.002 0.000 0.240 212 D C 0.678 176.959 176.300 -0.031 0.000 1.142 212 D CA 0.075 54.036 54.000 -0.064 0.000 0.872 212 D CB 0.913 41.658 40.800 -0.092 0.000 1.173 212 D HN 0.591 nan 8.370 nan 0.000 0.467 213 L N 4.055 125.275 121.223 -0.005 0.000 2.456 213 L HA 0.000 4.339 4.340 -0.002 0.000 0.224 213 L C 1.433 178.322 176.870 0.031 0.000 1.148 213 L CA 1.045 55.900 54.840 0.025 0.000 0.825 213 L CB -0.883 41.222 42.059 0.077 0.000 0.937 213 L HN 0.800 nan 8.230 nan 0.000 0.450 214 K N -0.160 120.254 120.400 0.022 0.000 3.077 214 K HA -0.238 4.081 4.320 -0.002 0.000 0.264 214 K C -0.400 176.182 176.600 -0.029 0.000 1.008 214 K CA 0.557 56.838 56.287 -0.010 0.000 0.740 214 K CB -0.969 31.515 32.500 -0.027 0.000 1.273 214 K HN 0.375 nan 8.250 nan 0.000 0.477 215 M N 0.415 119.994 119.600 -0.035 0.000 2.598 215 M HA 0.196 4.675 4.480 -0.002 0.000 0.317 215 M C 0.152 176.280 176.300 -0.287 0.000 1.201 215 M CA -0.862 54.340 55.300 -0.162 0.000 0.971 215 M CB 1.074 33.550 32.600 -0.207 0.000 1.657 215 M HN 0.076 nan 8.290 nan 0.000 0.470 216 D N 1.307 121.543 120.400 -0.273 0.000 2.401 216 D HA 0.010 4.648 4.640 -0.002 0.000 0.254 216 D C 1.132 177.174 176.300 -0.430 0.000 1.192 216 D CA -0.128 53.722 54.000 -0.251 0.000 0.885 216 D CB 1.084 41.781 40.800 -0.172 0.000 1.147 216 D HN 0.880 nan 8.370 nan 0.000 0.478 217 c N 4.099 122.497 118.600 -0.336 0.000 2.400 217 c HA -0.068 4.501 4.570 -0.002 0.000 0.291 217 c C 2.039 176.010 174.090 -0.197 0.000 1.372 217 c CA 0.090 56.223 56.329 -0.326 0.000 1.800 217 c CB -0.670 41.840 42.510 0.000 0.000 1.869 217 c HN 0.612 nan 8.230 nan 0.000 0.533 218 K N 0.819 121.137 120.400 -0.137 0.000 2.209 218 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 218 K C 2.148 178.732 176.600 -0.027 0.000 1.048 218 K CA 1.420 57.691 56.287 -0.025 0.000 0.940 218 K CB -0.188 32.308 32.500 -0.008 0.000 0.729 218 K HN 0.612 nan 8.250 nan 0.000 0.451 219 E N 0.177 120.276 120.200 -0.169 0.000 2.204 219 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 219 E C 1.818 178.432 176.600 0.023 0.000 0.989 219 E CA 1.132 57.466 56.400 -0.110 0.000 0.824 219 E CB -0.177 29.400 29.700 -0.206 0.000 0.756 219 E HN 0.543 nan 8.360 nan 0.000 0.477 220 Y N 0.884 121.210 120.300 0.043 0.000 2.352 220 Y HA -0.058 4.491 4.550 -0.002 0.000 0.292 220 Y C 1.662 177.588 175.900 0.044 0.000 1.136 220 Y CA 0.437 58.556 58.100 0.031 0.000 1.227 220 Y CB 0.186 38.649 38.460 0.006 0.000 0.991 220 Y HN 0.047 nan 8.280 nan 0.000 0.545 221 N N -1.216 117.612 118.700 0.214 0.000 2.200 221 N HA -0.049 4.689 4.740 -0.002 0.000 0.224 221 N C -0.554 175.048 175.510 0.152 0.000 1.179 221 N CA -0.159 52.990 53.050 0.165 0.000 0.877 221 N CB 0.077 38.668 38.487 0.173 0.000 1.072 221 N HN 0.169 nan 8.380 nan 0.000 0.519 222 Y N 3.469 123.772 120.300 0.005 0.000 2.846 222 Y HA -0.100 4.449 4.550 -0.003 0.000 0.352 222 Y C 1.097 176.904 175.900 -0.155 0.000 1.298 222 Y CA 0.782 58.816 58.100 -0.110 0.000 1.634 222 Y CB -0.204 38.176 38.460 -0.132 0.000 1.214 222 Y HN 0.266 nan 8.280 nan 0.000 0.529 223 D N 1.948 121.949 120.400 -0.666 0.000 3.621 223 D HA -0.217 4.421 4.640 -0.002 0.000 0.218 223 D C -1.103 175.211 176.300 0.023 0.000 0.921 223 D CA 2.079 55.751 54.000 -0.547 0.000 2.207 223 D CB -1.252 39.139 40.800 -0.682 0.000 1.206 223 D HN 0.811 nan 8.370 nan 0.000 0.525 224 K N -0.857 119.530 120.400 -0.021 0.000 2.653 224 K HA 0.636 4.954 4.320 -0.002 0.000 0.274 224 K C -1.730 174.869 176.600 -0.003 0.000 0.974 224 K CA -0.757 55.581 56.287 0.085 0.000 0.868 224 K CB 1.381 33.957 32.500 0.127 0.000 1.408 224 K HN 0.083 nan 8.250 nan 0.000 0.397 225 S N 2.156 117.886 115.700 0.050 0.000 2.472 225 S HA 0.729 5.198 4.470 -0.002 0.000 0.303 225 S C -0.252 174.366 174.600 0.029 0.000 1.099 225 S CA -0.829 57.385 58.200 0.023 0.000 1.077 225 S CB 0.524 63.758 63.200 0.055 0.000 1.031 225 S HN 0.566 nan 8.310 nan 0.000 0.487 226 I N -0.879 119.689 120.570 -0.003 0.000 3.174 226 I HA 0.769 4.937 4.170 -0.002 0.000 0.313 226 I C -1.364 174.817 176.117 0.107 0.000 1.155 226 I CA -1.290 60.042 61.300 0.052 0.000 0.977 226 I CB 1.876 39.839 38.000 -0.060 0.000 1.248 226 I HN 0.244 nan 8.210 nan 0.000 0.453 227 V N 2.325 122.366 119.914 0.212 0.000 2.347 227 V HA 0.420 4.539 4.120 -0.002 0.000 0.280 227 V C -1.091 175.158 176.094 0.258 0.000 1.021 227 V CA 0.084 62.522 62.300 0.230 0.000 0.847 227 V CB 0.943 32.909 31.823 0.238 0.000 0.990 227 V HN 0.766 nan 8.190 nan 0.000 0.444 228 D N 2.931 123.431 120.400 0.167 0.000 2.402 228 D HA 0.226 4.865 4.640 -0.002 0.000 0.252 228 D C 1.074 177.423 176.300 0.082 0.000 1.294 228 D CA -0.045 54.030 54.000 0.126 0.000 0.948 228 D CB 1.942 42.783 40.800 0.069 0.000 1.202 228 D HN 0.442 nan 8.370 nan 0.000 0.561 229 S N 1.484 117.221 115.700 0.063 0.000 2.507 229 S HA -0.016 4.452 4.470 -0.002 0.000 0.235 229 S C 1.858 176.466 174.600 0.012 0.000 0.988 229 S CA 0.738 58.956 58.200 0.031 0.000 0.944 229 S CB -0.027 63.159 63.200 -0.023 0.000 0.762 229 S HN 0.428 nan 8.310 nan 0.000 0.526 230 G N 0.398 109.187 108.800 -0.017 0.000 2.712 230 G HA2 0.201 4.159 3.960 -0.002 0.000 0.212 230 G HA3 0.201 4.159 3.960 -0.002 0.000 0.212 230 G C 0.301 175.164 174.900 -0.061 0.000 1.142 230 G CA 0.209 45.266 45.100 -0.071 0.000 0.789 230 G HN 0.496 nan 8.290 nan 0.000 0.535 231 T N 0.394 114.936 114.554 -0.020 0.000 2.795 231 T HA 0.385 4.733 4.350 -0.002 0.000 0.282 231 T C 1.302 176.005 174.700 0.006 0.000 0.980 231 T CA -0.329 61.760 62.100 -0.018 0.000 1.012 231 T CB 1.907 70.763 68.868 -0.018 0.000 0.936 231 T HN -0.037 nan 8.240 nan 0.000 0.457 232 T N 3.331 117.885 114.554 0.000 0.000 2.732 232 T HA -0.005 4.344 4.350 -0.002 0.000 0.261 232 T C 1.130 175.841 174.700 0.019 0.000 1.040 232 T CA 0.873 62.985 62.100 0.020 0.000 1.145 232 T CB -0.060 68.813 68.868 0.010 0.000 0.866 232 T HN 0.423 nan 8.240 nan 0.000 0.427 233 N N 1.135 119.830 118.700 -0.007 0.000 2.379 233 N HA 0.372 5.111 4.740 -0.002 0.000 0.260 233 N C -0.721 174.775 175.510 -0.023 0.000 1.254 233 N CA -0.709 52.325 53.050 -0.026 0.000 0.958 233 N CB 0.254 38.704 38.487 -0.062 0.000 1.208 233 N HN 0.099 nan 8.380 nan 0.000 0.532 234 L N 0.803 122.001 121.223 -0.042 0.000 2.261 234 L HA 0.345 4.684 4.340 -0.002 0.000 0.289 234 L C -0.313 176.528 176.870 -0.048 0.000 1.059 234 L CA -0.055 54.764 54.840 -0.034 0.000 0.816 234 L CB -0.028 42.006 42.059 -0.043 0.000 1.191 234 L HN 0.327 nan 8.230 nan 0.000 0.431 235 R N 5.911 126.386 120.500 -0.041 0.000 2.346 235 R HA 0.680 5.019 4.340 -0.002 0.000 0.311 235 R C -1.176 175.113 176.300 -0.018 0.000 0.983 235 R CA -0.670 55.399 56.100 -0.052 0.000 0.880 235 R CB 1.318 31.576 30.300 -0.071 0.000 1.100 235 R HN 0.632 nan 8.270 nan 0.000 0.453 236 L N 3.876 125.111 121.223 0.020 0.000 2.354 236 L HA 0.537 4.875 4.340 -0.002 0.000 0.269 236 L C -2.314 174.608 176.870 0.087 0.000 1.005 236 L CA -2.739 52.151 54.840 0.083 0.000 0.819 236 L CB 2.149 44.312 42.059 0.172 0.000 1.311 236 L HN 0.274 nan 8.230 nan 0.000 0.423 237 P HA 0.014 nan 4.420 nan 0.000 0.268 237 P C 0.034 177.419 177.300 0.142 0.000 1.205 237 P CA -0.234 62.929 63.100 0.104 0.000 0.771 237 P CB 0.768 32.550 31.700 0.135 0.000 0.858 238 K N 4.372 124.839 120.400 0.111 0.000 2.049 238 K HA -0.274 4.044 4.320 -0.002 0.000 0.219 238 K C 1.446 178.154 176.600 0.179 0.000 1.056 238 K CA 2.244 58.618 56.287 0.145 0.000 0.946 238 K CB -0.727 31.829 32.500 0.093 0.000 0.723 238 K HN 0.214 nan 8.250 nan 0.000 0.453 239 K N -0.628 119.840 120.400 0.114 0.000 2.103 239 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 239 K C 1.939 178.595 176.600 0.093 0.000 1.048 239 K CA 1.474 57.808 56.287 0.078 0.000 0.930 239 K CB -0.081 32.435 32.500 0.028 0.000 0.716 239 K HN 0.026 nan 8.250 nan 0.000 0.444 240 V N 0.348 120.345 119.914 0.138 0.000 2.407 240 V HA -0.176 3.943 4.120 -0.002 0.000 0.245 240 V C 1.819 178.006 176.094 0.155 0.000 1.041 240 V CA 1.339 63.739 62.300 0.167 0.000 1.040 240 V CB -0.489 31.481 31.823 0.245 0.000 0.671 240 V HN 0.218 nan 8.190 nan 0.000 0.455 241 F N 1.701 121.681 119.950 0.049 0.000 2.095 241 F HA -0.212 4.313 4.527 -0.003 0.000 0.298 241 F C 2.387 178.208 175.800 0.035 0.000 1.104 241 F CA 2.155 60.181 58.000 0.043 0.000 1.232 241 F CB -0.320 38.710 39.000 0.050 0.000 0.987 241 F HN 0.235 nan 8.300 nan 0.000 0.475 242 E N 0.305 120.502 120.200 -0.005 0.000 2.058 242 E HA -0.243 4.105 4.350 -0.002 0.000 0.194 242 E C 2.407 178.903 176.600 -0.174 0.000 0.997 242 E CA 1.216 57.544 56.400 -0.121 0.000 0.801 242 E CB -0.597 29.113 29.700 0.017 0.000 0.746 242 E HN 0.510 nan 8.360 nan 0.000 0.450 243 A N 1.610 124.377 122.820 -0.089 0.000 1.902 243 A HA -0.114 4.204 4.320 -0.002 0.000 0.217 243 A C 2.424 179.929 177.584 -0.131 0.000 1.181 243 A CA 1.764 53.750 52.037 -0.084 0.000 0.623 243 A CB -0.659 18.328 19.000 -0.022 0.000 0.818 243 A HN 0.295 nan 8.150 nan 0.000 0.443 244 A N -0.626 122.109 122.820 -0.142 0.000 1.902 244 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 244 A C 2.239 179.660 177.584 -0.272 0.000 1.181 244 A CA 1.795 53.732 52.037 -0.166 0.000 0.623 244 A CB -0.943 17.984 19.000 -0.122 0.000 0.818 244 A HN 0.385 nan 8.150 nan 0.000 0.443 245 V N 0.286 119.941 119.914 -0.431 0.000 2.343 245 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 245 V C 2.550 178.316 176.094 -0.548 0.000 1.051 245 V CA 2.398 64.353 62.300 -0.576 0.000 1.036 245 V CB -0.645 30.748 31.823 -0.717 0.000 0.654 245 V HN 0.707 nan 8.190 nan 0.000 0.451 246 K N -0.137 120.039 120.400 -0.373 0.000 2.063 246 K HA -0.227 4.092 4.320 -0.002 0.000 0.208 246 K C 2.476 178.929 176.600 -0.246 0.000 1.048 246 K CA 1.931 58.050 56.287 -0.281 0.000 0.928 246 K CB -0.322 32.072 32.500 -0.177 0.000 0.713 246 K HN 0.405 nan 8.250 nan 0.000 0.442 247 S N 0.382 115.958 115.700 -0.206 0.000 2.368 247 S HA -0.061 4.408 4.470 -0.002 0.000 0.224 247 S C 1.908 176.414 174.600 -0.156 0.000 1.029 247 S CA 1.036 59.149 58.200 -0.145 0.000 0.988 247 S CB -0.226 62.912 63.200 -0.104 0.000 0.838 247 S HN 0.355 nan 8.310 nan 0.000 0.462 248 I N 1.128 121.561 120.570 -0.229 0.000 2.286 248 I HA -0.180 3.988 4.170 -0.002 0.000 0.248 248 I C 2.513 178.477 176.117 -0.254 0.000 1.115 248 I CA 1.207 62.392 61.300 -0.193 0.000 1.392 248 I CB -0.290 37.571 38.000 -0.231 0.000 1.065 248 I HN 0.274 nan 8.210 nan 0.000 0.418 249 K N 1.012 121.103 120.400 -0.514 0.000 2.057 249 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 249 K C 2.303 178.844 176.600 -0.098 0.000 1.049 249 K CA 1.550 57.599 56.287 -0.396 0.000 0.931 249 K CB -0.297 31.896 32.500 -0.511 0.000 0.714 249 K HN 0.299 nan 8.250 nan 0.000 0.440 250 A N 1.491 124.244 122.820 -0.111 0.000 1.902 250 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 250 A C 2.327 179.906 177.584 -0.008 0.000 1.181 250 A CA 1.842 53.852 52.037 -0.046 0.000 0.623 250 A CB -0.636 18.331 19.000 -0.057 0.000 0.818 250 A HN 0.340 nan 8.150 nan 0.000 0.443 251 A N -0.123 122.696 122.820 -0.002 0.000 2.119 251 A HA 0.109 4.427 4.320 -0.002 0.000 0.217 251 A C 1.869 179.489 177.584 0.059 0.000 1.153 251 A CA 1.588 53.646 52.037 0.034 0.000 0.692 251 A CB -0.498 18.534 19.000 0.053 0.000 0.799 251 A HN 1.007 nan 8.150 nan 0.000 0.458 252 S N -0.398 115.354 115.700 0.087 0.000 2.562 252 S HA 0.151 4.620 4.470 -0.002 0.000 0.246 252 S C 1.055 175.732 174.600 0.129 0.000 1.056 252 S CA 0.411 58.668 58.200 0.094 0.000 1.042 252 S CB -0.393 62.924 63.200 0.194 0.000 0.822 252 S HN 0.627 nan 8.310 nan 0.000 0.465 253 S N 1.396 117.141 115.700 0.075 0.000 2.500 253 S HA -0.166 4.302 4.470 -0.002 0.000 0.239 253 S C 1.953 176.565 174.600 0.020 0.000 0.989 253 S CA 1.200 59.436 58.200 0.060 0.000 0.951 253 S CB -1.400 61.817 63.200 0.028 0.000 0.759 253 S HN 0.796 nan 8.310 nan 0.000 0.523 254 T N -1.030 113.522 114.554 -0.005 0.000 2.849 254 T HA -0.023 4.326 4.350 -0.002 0.000 0.270 254 T C 0.548 175.207 174.700 -0.068 0.000 1.066 254 T CA 0.980 63.055 62.100 -0.041 0.000 1.130 254 T CB -0.295 68.534 68.868 -0.065 0.000 0.864 254 T HN 0.378 nan 8.240 nan 0.000 0.481 255 E N 0.400 120.556 120.200 -0.073 0.000 2.340 255 E HA 0.477 4.826 4.350 -0.002 0.000 0.273 255 E C -0.959 175.457 176.600 -0.307 0.000 0.891 255 E CA -0.811 55.449 56.400 -0.233 0.000 0.757 255 E CB 2.111 31.611 29.700 -0.334 0.000 1.231 255 E HN 0.125 nan 8.360 nan 0.000 0.439 256 K N 1.792 121.942 120.400 -0.416 0.000 2.138 256 K HA 0.578 4.896 4.320 -0.002 0.000 0.263 256 K C -0.421 175.833 176.600 -0.577 0.000 0.965 256 K CA -0.484 55.651 56.287 -0.254 0.000 0.868 256 K CB 0.685 33.122 32.500 -0.106 0.000 1.083 256 K HN 0.301 nan 8.250 nan 0.000 0.443 257 F N 1.706 121.699 119.950 0.073 0.000 2.588 257 F HA 0.381 4.907 4.527 -0.002 0.000 0.314 257 F C -1.786 174.021 175.800 0.012 0.000 1.069 257 F CA -2.205 55.739 58.000 -0.093 0.000 0.931 257 F CB 1.158 39.951 39.000 -0.345 0.000 1.260 257 F HN 0.353 nan 8.300 nan 0.000 0.465 258 P HA 0.100 nan 4.420 nan 0.000 0.271 258 P C -0.137 177.289 177.300 0.210 0.000 1.218 258 P CA -0.097 63.083 63.100 0.134 0.000 0.780 258 P CB 1.150 32.892 31.700 0.070 0.000 0.901 259 D N 2.432 122.977 120.400 0.243 0.000 2.149 259 D HA -0.144 4.494 4.640 -0.002 0.000 0.194 259 D C 2.176 178.634 176.300 0.264 0.000 1.001 259 D CA 2.042 56.230 54.000 0.313 0.000 0.849 259 D CB -0.836 40.095 40.800 0.219 0.000 0.939 259 D HN 0.659 nan 8.370 nan 0.000 0.449 260 G N -0.357 108.552 108.800 0.182 0.000 2.470 260 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.220 260 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.220 260 G C 1.403 176.390 174.900 0.145 0.000 1.121 260 G CA 0.248 45.441 45.100 0.155 0.000 0.766 260 G HN 0.246 nan 8.290 nan 0.000 0.553 261 F N 0.507 120.406 119.950 -0.085 0.000 2.113 261 F HA 0.006 4.532 4.527 -0.002 0.000 0.297 261 F C 2.152 177.803 175.800 -0.247 0.000 1.103 261 F CA 0.971 58.823 58.000 -0.246 0.000 1.248 261 F CB -0.356 38.336 39.000 -0.513 0.000 0.999 261 F HN 0.253 nan 8.300 nan 0.000 0.475 262 W N 0.257 121.483 121.300 -0.125 0.000 2.595 262 W HA 0.023 4.681 4.660 -0.002 0.000 0.257 262 W C 1.629 178.250 176.519 0.170 0.000 1.267 262 W CA 0.271 57.420 57.345 -0.327 0.000 1.300 262 W CB -0.401 28.895 29.460 -0.274 0.000 1.120 262 W HN -0.017 nan 8.180 nan 0.000 0.618 263 L N 0.254 121.676 121.223 0.331 0.000 2.607 263 L HA 0.336 4.674 4.340 -0.002 0.000 0.228 263 L C 1.816 178.803 176.870 0.194 0.000 1.123 263 L CA 0.523 55.556 54.840 0.322 0.000 0.890 263 L CB -0.672 41.532 42.059 0.241 0.000 1.103 263 L HN 0.203 nan 8.230 nan 0.000 0.468 264 G N 0.658 109.543 108.800 0.141 0.000 2.153 264 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.252 264 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.252 264 G C 0.697 175.641 174.900 0.073 0.000 0.994 264 G CA 0.706 45.854 45.100 0.080 0.000 0.698 264 G HN 0.533 nan 8.290 nan 0.000 0.521 265 E N -0.593 119.660 120.200 0.088 0.000 2.276 265 E HA 0.087 4.435 4.350 -0.002 0.000 0.193 265 E C 1.186 177.839 176.600 0.089 0.000 0.983 265 E CA 0.559 57.009 56.400 0.083 0.000 0.861 265 E CB 0.182 29.934 29.700 0.087 0.000 0.817 265 E HN 0.730 nan 8.360 nan 0.000 0.485 266 Q N 0.673 120.544 119.800 0.118 0.000 2.348 266 Q HA 0.553 4.892 4.340 -0.002 0.000 0.271 266 Q C -0.776 175.359 176.000 0.225 0.000 1.067 266 Q CA -0.507 55.378 55.803 0.137 0.000 0.839 266 Q CB 2.515 31.330 28.738 0.129 0.000 1.354 266 Q HN 0.014 nan 8.270 nan 0.000 0.447 267 L N 0.770 122.098 121.223 0.174 0.000 2.330 267 L HA 0.741 5.080 4.340 -0.002 0.000 0.271 267 L C -0.735 176.186 176.870 0.085 0.000 1.013 267 L CA -1.230 53.741 54.840 0.218 0.000 0.816 267 L CB 1.898 44.035 42.059 0.130 0.000 1.287 267 L HN 0.297 nan 8.230 nan 0.000 0.435 268 V N 0.445 120.382 119.914 0.039 0.000 2.531 268 V HA 0.405 4.523 4.120 -0.002 0.000 0.301 268 V C -0.504 175.431 176.094 -0.265 0.000 1.034 268 V CA -0.567 61.543 62.300 -0.316 0.000 0.865 268 V CB 1.809 33.202 31.823 -0.717 0.000 0.995 268 V HN 0.855 nan 8.190 nan 0.000 0.424 269 c N 4.074 122.470 118.600 -0.341 0.000 2.435 269 c HA 0.693 5.261 4.570 -0.002 0.000 0.333 269 c C -0.457 173.466 174.090 -0.279 0.000 1.202 269 c CA -0.896 55.357 56.329 -0.126 0.000 1.830 269 c CB 1.331 43.802 42.510 -0.064 0.000 2.326 269 c HN 0.857 nan 8.230 nan 0.000 0.507 270 W N 0.573 121.914 121.300 0.068 0.000 2.864 270 W HA 0.376 5.034 4.660 -0.003 0.000 0.343 270 W C -0.500 176.031 176.519 0.021 0.000 1.109 270 W CA -0.463 56.896 57.345 0.023 0.000 1.192 270 W CB 1.166 30.625 29.460 -0.001 0.000 1.426 270 W HN 0.708 nan 8.180 nan 0.000 0.529 271 Q N 1.298 121.238 119.800 0.234 0.000 2.349 271 Q HA 0.254 4.593 4.340 -0.002 0.000 0.287 271 Q C 0.432 176.518 176.000 0.144 0.000 1.044 271 Q CA 0.046 55.930 55.803 0.135 0.000 0.918 271 Q CB 0.472 29.266 28.738 0.094 0.000 1.242 271 Q HN 0.393 nan 8.270 nan 0.000 0.405 272 A N 2.282 125.166 122.820 0.106 0.000 2.583 272 A HA 0.258 4.577 4.320 -0.002 0.000 0.249 272 A C 1.269 178.907 177.584 0.091 0.000 1.035 272 A CA 0.747 52.844 52.037 0.100 0.000 0.777 272 A CB -0.859 18.182 19.000 0.069 0.000 0.942 272 A HN 1.117 nan 8.150 nan 0.000 0.516 273 G N 2.120 110.983 108.800 0.106 0.000 2.221 273 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.265 273 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.265 273 G C 0.582 175.503 174.900 0.036 0.000 1.041 273 G CA 1.244 46.394 45.100 0.083 0.000 0.807 273 G HN 2.331 nan 8.290 nan 0.000 0.502 274 T N -3.855 110.700 114.554 0.002 0.000 3.144 274 T HA 0.366 4.715 4.350 -0.002 0.000 0.290 274 T C 0.715 175.239 174.700 -0.294 0.000 0.966 274 T CA 0.768 62.830 62.100 -0.064 0.000 0.907 274 T CB 0.500 69.389 68.868 0.034 0.000 1.152 274 T HN 0.394 nan 8.240 nan 0.000 0.532 275 T N 6.152 120.396 114.554 -0.517 0.000 2.792 275 T HA 0.199 4.548 4.350 -0.002 0.000 0.286 275 T C -2.181 171.809 174.700 -1.184 0.000 0.970 275 T CA -0.544 60.793 62.100 -1.272 0.000 1.187 275 T CB 0.707 68.561 68.868 -1.690 0.000 0.915 275 T HN 0.228 nan 8.240 nan 0.000 0.529 276 P HA 0.076 nan 4.420 nan 0.000 0.235 276 P C 0.267 177.337 177.300 -0.383 0.000 1.765 276 P CA -0.300 62.472 63.100 -0.546 0.000 1.034 276 P CB -0.308 31.159 31.700 -0.389 0.000 1.984 277 W N 2.258 123.437 121.300 -0.201 0.000 2.325 277 W HA -0.277 4.381 4.660 -0.003 0.000 0.299 277 W C 2.062 178.563 176.519 -0.030 0.000 1.215 277 W CA 1.392 58.693 57.345 -0.075 0.000 1.244 277 W CB -1.424 27.951 29.460 -0.142 0.000 1.140 277 W HN 0.306 nan 8.180 nan 0.000 0.523 278 N N 1.634 120.371 118.700 0.062 0.000 2.443 278 N HA -0.190 4.548 4.740 -0.002 0.000 0.184 278 N C 1.335 176.818 175.510 -0.045 0.000 1.037 278 N CA 1.860 54.884 53.050 -0.044 0.000 0.896 278 N CB -1.037 37.314 38.487 -0.228 0.000 0.959 278 N HN 0.448 nan 8.380 nan 0.000 0.442 279 I N -4.608 115.890 120.570 -0.120 0.000 3.419 279 I HA 0.289 4.458 4.170 -0.002 0.000 0.286 279 I C -0.507 175.477 176.117 -0.222 0.000 1.268 279 I CA -0.268 60.905 61.300 -0.213 0.000 1.414 279 I CB -0.140 37.652 38.000 -0.346 0.000 1.074 279 I HN -0.189 nan 8.210 nan 0.000 0.457 280 F N 3.853 123.881 119.950 0.130 0.000 2.399 280 F HA 0.571 5.097 4.527 -0.003 0.000 0.334 280 F C -2.025 173.907 175.800 0.220 0.000 1.097 280 F CA -2.838 55.295 58.000 0.222 0.000 1.076 280 F CB 0.520 39.664 39.000 0.239 0.000 1.162 280 F HN -0.132 nan 8.300 nan 0.000 0.495 281 P HA 0.266 nan 4.420 nan 0.000 0.278 281 P C -0.901 176.616 177.300 0.362 0.000 1.258 281 P CA -0.317 62.967 63.100 0.307 0.000 0.811 281 P CB 1.651 33.481 31.700 0.217 0.000 1.063 282 V N -0.910 119.149 119.914 0.241 0.000 2.743 282 V HA 0.531 4.650 4.120 -0.002 0.000 0.301 282 V C 0.161 176.361 176.094 0.177 0.000 1.057 282 V CA -0.704 61.735 62.300 0.232 0.000 1.006 282 V CB 0.586 32.498 31.823 0.148 0.000 1.024 282 V HN 0.301 nan 8.190 nan 0.000 0.473 283 I N 2.520 123.189 120.570 0.164 0.000 2.433 283 I HA 0.503 4.672 4.170 -0.002 0.000 0.292 283 I C -0.046 176.079 176.117 0.013 0.000 1.001 283 I CA -0.162 61.169 61.300 0.052 0.000 1.119 283 I CB 2.047 40.038 38.000 -0.014 0.000 1.289 283 I HN 0.701 nan 8.210 nan 0.000 0.438 284 S N 6.839 122.516 115.700 -0.038 0.000 2.473 284 S HA 0.663 5.131 4.470 -0.002 0.000 0.307 284 S C -0.521 173.991 174.600 -0.147 0.000 1.094 284 S CA -0.627 57.505 58.200 -0.114 0.000 1.070 284 S CB 1.486 64.607 63.200 -0.132 0.000 1.019 284 S HN 0.347 nan 8.310 nan 0.000 0.480 285 L N 3.438 124.505 121.223 -0.260 0.000 2.325 285 L HA 0.505 4.844 4.340 -0.002 0.000 0.281 285 L C -1.388 175.242 176.870 -0.400 0.000 1.004 285 L CA -0.790 53.884 54.840 -0.277 0.000 0.823 285 L CB 0.923 42.798 42.059 -0.307 0.000 1.236 285 L HN 0.610 nan 8.230 nan 0.000 0.415 286 Y N 3.813 123.862 120.300 -0.418 0.000 2.313 286 Y HA 0.521 5.070 4.550 -0.002 0.000 0.332 286 Y C 0.098 175.707 175.900 -0.486 0.000 1.071 286 Y CA -0.309 57.517 58.100 -0.457 0.000 1.169 286 Y CB 1.222 39.469 38.460 -0.355 0.000 1.192 286 Y HN 0.349 nan 8.280 nan 0.000 0.487 287 L N 4.102 124.948 121.223 -0.628 0.000 2.342 287 L HA 0.495 4.834 4.340 -0.002 0.000 0.271 287 L C -0.004 176.630 176.870 -0.393 0.000 1.008 287 L CA -1.131 53.358 54.840 -0.585 0.000 0.818 287 L CB 1.837 43.358 42.059 -0.895 0.000 1.296 287 L HN 0.603 nan 8.230 nan 0.000 0.427 288 M N 1.401 120.927 119.600 -0.123 0.000 2.248 288 M HA 0.211 4.690 4.480 -0.002 0.000 0.345 288 M C 0.460 176.853 176.300 0.155 0.000 1.243 288 M CA 0.342 55.660 55.300 0.030 0.000 1.090 288 M CB 0.732 33.373 32.600 0.069 0.000 1.683 288 M HN 0.730 nan 8.290 nan 0.000 0.450 289 G N 3.130 112.074 108.800 0.241 0.000 2.532 289 G HA2 0.238 4.196 3.960 -0.002 0.000 0.291 289 G HA3 0.238 4.196 3.960 -0.002 0.000 0.291 289 G C -0.012 175.050 174.900 0.271 0.000 1.349 289 G CA -0.412 44.925 45.100 0.394 0.000 1.038 289 G HN 0.877 nan 8.290 nan 0.000 0.518 290 E N -1.599 118.749 120.200 0.248 0.000 2.474 290 E HA 0.116 4.464 4.350 -0.002 0.000 0.194 290 E C 0.063 176.730 176.600 0.112 0.000 1.041 290 E CA 0.063 56.555 56.400 0.153 0.000 0.874 290 E CB 0.715 30.481 29.700 0.110 0.000 0.914 290 E HN 0.032 nan 8.360 nan 0.000 0.498 291 V N 1.378 121.370 119.914 0.130 0.000 2.715 291 V HA 0.114 4.232 4.120 -0.002 0.000 0.310 291 V C 0.257 176.410 176.094 0.099 0.000 1.054 291 V CA -0.741 61.618 62.300 0.098 0.000 0.928 291 V CB 2.002 33.882 31.823 0.095 0.000 1.007 291 V HN 0.023 nan 8.190 nan 0.000 0.437 292 T N 4.913 119.511 114.554 0.074 0.000 2.891 292 T HA -0.007 4.341 4.350 -0.002 0.000 0.296 292 T C 0.923 175.668 174.700 0.075 0.000 1.025 292 T CA 0.649 62.789 62.100 0.066 0.000 1.149 292 T CB -0.311 68.586 68.868 0.049 0.000 1.007 292 T HN 0.844 nan 8.240 nan 0.000 0.528 293 N N 0.667 119.412 118.700 0.074 0.000 2.753 293 N HA -0.158 4.580 4.740 -0.002 0.000 0.251 293 N C -0.102 175.470 175.510 0.103 0.000 1.097 293 N CA 0.937 54.033 53.050 0.076 0.000 0.786 293 N CB -0.490 38.034 38.487 0.061 0.000 1.137 293 N HN 0.758 nan 8.380 nan 0.000 0.566 294 Q N 1.082 120.960 119.800 0.130 0.000 2.337 294 Q HA 0.556 4.894 4.340 -0.002 0.000 0.266 294 Q C -0.462 175.670 176.000 0.219 0.000 1.023 294 Q CA -0.206 55.703 55.803 0.176 0.000 0.829 294 Q CB 1.831 30.682 28.738 0.188 0.000 1.306 294 Q HN 0.294 nan 8.270 nan 0.000 0.449 295 S N 2.700 118.553 115.700 0.256 0.000 2.732 295 S HA 0.895 5.364 4.470 -0.002 0.000 0.293 295 S C -0.709 174.091 174.600 0.334 0.000 1.159 295 S CA -0.664 57.685 58.200 0.248 0.000 0.847 295 S CB 1.348 64.649 63.200 0.168 0.000 1.169 295 S HN 0.597 nan 8.310 nan 0.000 0.501 296 F N -1.413 118.574 119.950 0.061 0.000 2.685 296 F HA 0.880 5.405 4.527 -0.003 0.000 0.315 296 F C -0.837 174.767 175.800 -0.327 0.000 1.126 296 F CA -1.249 56.642 58.000 -0.181 0.000 0.950 296 F CB 1.363 40.070 39.000 -0.488 0.000 1.360 296 F HN 0.974 nan 8.300 nan 0.000 0.469 297 R N 2.011 122.261 120.500 -0.417 0.000 2.795 297 R HA 0.856 5.194 4.340 -0.002 0.000 0.275 297 R C -1.609 174.404 176.300 -0.479 0.000 0.981 297 R CA -0.974 54.646 56.100 -0.800 0.000 0.917 297 R CB 2.583 31.990 30.300 -1.489 0.000 1.202 297 R HN 0.999 nan 8.270 nan 0.000 0.469 298 I N -0.801 119.450 120.570 -0.532 0.000 2.474 298 I HA 0.529 4.698 4.170 -0.002 0.000 0.294 298 I C -1.051 174.944 176.117 -0.205 0.000 1.005 298 I CA -0.745 60.299 61.300 -0.427 0.000 1.113 298 I CB 2.540 40.028 38.000 -0.854 0.000 1.289 298 I HN 0.507 nan 8.210 nan 0.000 0.436 299 T N 7.415 121.996 114.554 0.044 0.000 2.792 299 T HA 0.606 4.955 4.350 -0.002 0.000 0.280 299 T C -0.124 174.717 174.700 0.235 0.000 0.990 299 T CA -0.439 61.714 62.100 0.088 0.000 0.960 299 T CB 1.392 70.285 68.868 0.041 0.000 0.939 299 T HN 0.652 nan 8.240 nan 0.000 0.439 300 I N 1.178 121.865 120.570 0.195 0.000 2.648 300 I HA 0.703 4.871 4.170 -0.002 0.000 0.304 300 I C -0.856 175.357 176.117 0.160 0.000 1.009 300 I CA -1.258 60.150 61.300 0.181 0.000 1.114 300 I CB 1.176 39.307 38.000 0.219 0.000 1.293 300 I HN 0.427 nan 8.210 nan 0.000 0.449 301 L N 4.356 125.611 121.223 0.053 0.000 2.400 301 L HA 0.506 4.845 4.340 -0.002 0.000 0.264 301 L C -1.420 175.312 176.870 -0.231 0.000 1.061 301 L CA -1.750 53.079 54.840 -0.017 0.000 0.799 301 L CB 1.047 43.044 42.059 -0.102 0.000 1.240 301 L HN 0.460 nan 8.230 nan 0.000 0.461 302 P HA -0.165 nan 4.420 nan 0.000 0.220 302 P C 0.917 177.814 177.300 -0.671 0.000 1.148 302 P CA 1.166 63.663 63.100 -1.005 0.000 0.803 302 P CB 0.286 31.783 31.700 -0.337 0.000 0.782 303 Q N -0.298 119.084 119.800 -0.697 0.000 2.368 303 Q HA -0.147 4.192 4.340 -0.002 0.000 0.210 303 Q C 2.359 178.130 176.000 -0.382 0.000 0.982 303 Q CA 1.448 56.716 55.803 -0.892 0.000 0.884 303 Q CB -0.496 27.633 28.738 -1.015 0.000 0.933 303 Q HN 0.470 nan 8.270 nan 0.000 0.460 304 Q N -1.371 118.255 119.800 -0.290 0.000 2.200 304 Q HA -0.053 4.286 4.340 -0.002 0.000 0.197 304 Q C 1.123 177.119 176.000 -0.008 0.000 0.953 304 Q CA 0.892 56.632 55.803 -0.105 0.000 0.851 304 Q CB 0.160 28.874 28.738 -0.040 0.000 0.938 304 Q HN 0.668 nan 8.270 nan 0.000 0.488 305 Y N -1.106 119.180 120.300 -0.023 0.000 2.490 305 Y HA 0.372 4.920 4.550 -0.002 0.000 0.281 305 Y C -0.001 175.875 175.900 -0.040 0.000 1.174 305 Y CA -0.126 57.936 58.100 -0.062 0.000 1.295 305 Y CB -0.006 38.395 38.460 -0.098 0.000 1.062 305 Y HN -0.157 nan 8.280 nan 0.000 0.522 306 L N 4.397 125.614 121.223 -0.010 0.000 2.353 306 L HA 0.454 4.792 4.340 -0.002 0.000 0.270 306 L C -0.388 176.670 176.870 0.314 0.000 1.003 306 L CA -0.901 54.022 54.840 0.138 0.000 0.862 306 L CB 1.158 43.199 42.059 -0.031 0.000 1.221 306 L HN 0.224 nan 8.230 nan 0.000 0.430 307 R N 2.642 123.323 120.500 0.302 0.000 2.428 307 R HA 0.652 4.990 4.340 -0.002 0.000 0.294 307 R C -2.831 173.624 176.300 0.258 0.000 1.000 307 R CA -1.883 54.381 56.100 0.273 0.000 0.960 307 R CB 1.030 31.410 30.300 0.134 0.000 1.076 307 R HN 0.120 nan 8.270 nan 0.000 0.475 308 P HA 0.008 nan 4.420 nan 0.000 0.271 308 P C -0.729 176.518 177.300 -0.088 0.000 1.216 308 P CA -0.308 62.671 63.100 -0.201 0.000 0.771 308 P CB 0.967 32.571 31.700 -0.160 0.000 0.864 309 V N 2.975 122.822 119.914 -0.112 0.000 2.617 309 V HA 0.119 4.237 4.120 -0.002 0.000 0.298 309 V C 0.875 176.938 176.094 -0.050 0.000 1.048 309 V CA -0.723 61.551 62.300 -0.043 0.000 0.964 309 V CB 1.011 32.826 31.823 -0.013 0.000 1.004 309 V HN 0.527 nan 8.190 nan 0.000 0.466 310 E N 3.669 123.852 120.200 -0.029 0.000 3.089 310 E HA -0.159 4.189 4.350 -0.002 0.000 0.226 310 E C 0.185 176.766 176.600 -0.031 0.000 1.083 310 E CA 0.336 56.719 56.400 -0.027 0.000 0.938 310 E CB -0.315 29.373 29.700 -0.021 0.000 0.942 310 E HN 0.739 nan 8.360 nan 0.000 0.549 311 D N 2.807 123.185 120.400 -0.036 0.000 2.443 311 D HA -0.096 4.542 4.640 -0.002 0.000 0.234 311 D C 1.465 177.752 176.300 -0.022 0.000 1.172 311 D CA 0.467 54.448 54.000 -0.032 0.000 0.878 311 D CB 1.116 41.899 40.800 -0.028 0.000 1.204 311 D HN 0.246 nan 8.370 nan 0.000 0.453 312 V N 1.872 121.775 119.914 -0.018 0.000 2.255 312 V HA 0.218 4.336 4.120 -0.002 0.000 0.243 312 V C 0.915 177.003 176.094 -0.011 0.000 1.038 312 V CA 1.570 63.862 62.300 -0.013 0.000 1.008 312 V CB -0.855 30.961 31.823 -0.011 0.000 0.645 312 V HN 0.764 nan 8.190 nan 0.000 0.449 313 A N 0.237 123.051 122.820 -0.009 0.000 2.642 313 A HA 0.474 4.793 4.320 -0.002 0.000 0.261 313 A C 0.527 178.109 177.584 -0.003 0.000 1.335 313 A CA 0.362 52.396 52.037 -0.006 0.000 1.073 313 A CB -0.943 18.054 19.000 -0.005 0.000 1.369 313 A HN 1.862 nan 8.150 nan 0.000 0.706 314 T N -1.680 112.873 114.554 -0.002 0.000 3.852 314 T HA -0.193 4.155 4.350 -0.002 0.000 0.361 314 T C 0.441 175.144 174.700 0.005 0.000 0.759 314 T CA 1.287 63.389 62.100 0.002 0.000 1.899 314 T CB -2.545 66.325 68.868 0.003 0.000 1.822 314 T HN 2.092 nan 8.240 nan 0.000 0.778 315 S N -0.233 115.469 115.700 0.003 0.000 2.617 315 S HA 0.321 4.789 4.470 -0.002 0.000 0.269 315 S C 1.079 175.687 174.600 0.014 0.000 1.292 315 S CA -0.626 57.577 58.200 0.005 0.000 1.010 315 S CB 0.919 64.119 63.200 0.000 0.000 0.944 315 S HN 0.621 nan 8.310 nan 0.000 0.536 316 Q N 1.512 121.322 119.800 0.016 0.000 2.283 316 Q HA 0.124 4.463 4.340 -0.002 0.000 0.223 316 Q C -1.040 174.982 176.000 0.037 0.000 0.918 316 Q CA 0.311 56.130 55.803 0.027 0.000 0.952 316 Q CB -0.310 28.442 28.738 0.023 0.000 1.030 316 Q HN 0.493 nan 8.270 nan 0.000 0.452 317 D N 0.287 120.707 120.400 0.033 0.000 2.863 317 D HA 0.196 4.834 4.640 -0.002 0.000 0.245 317 D C -1.383 174.943 176.300 0.043 0.000 1.211 317 D CA -0.562 53.465 54.000 0.044 0.000 0.888 317 D CB 1.504 42.312 40.800 0.013 0.000 1.483 317 D HN -0.114 nan 8.370 nan 0.000 0.533 318 D N 1.582 122.043 120.400 0.101 0.000 2.412 318 D HA 0.259 4.898 4.640 -0.002 0.000 0.224 318 D C -0.490 175.825 176.300 0.025 0.000 1.093 318 D CA -0.271 53.755 54.000 0.043 0.000 0.850 318 D CB 0.669 41.581 40.800 0.188 0.000 1.046 318 D HN 0.260 nan 8.370 nan 0.000 0.507 319 c N 3.022 121.544 118.600 -0.131 0.000 2.369 319 c HA 0.473 5.041 4.570 -0.002 0.000 0.358 319 c C -0.211 173.763 174.090 -0.193 0.000 1.274 319 c CA -0.631 55.667 56.329 -0.052 0.000 1.935 319 c CB -0.940 41.553 42.510 -0.029 0.000 2.431 319 c HN 0.478 nan 8.230 nan 0.000 0.545 320 Y N 0.926 121.366 120.300 0.234 0.000 2.536 320 Y HA 0.577 5.126 4.550 -0.003 0.000 0.347 320 Y C 0.128 176.214 175.900 0.310 0.000 1.000 320 Y CA -0.789 57.477 58.100 0.276 0.000 1.051 320 Y CB 1.314 39.986 38.460 0.354 0.000 1.259 320 Y HN 0.545 nan 8.280 nan 0.000 0.468 321 K N 2.069 122.698 120.400 0.382 0.000 2.324 321 K HA 0.404 4.723 4.320 -0.002 0.000 0.253 321 K C -1.485 175.207 176.600 0.153 0.000 0.932 321 K CA -0.775 55.651 56.287 0.232 0.000 0.799 321 K CB 1.042 33.621 32.500 0.132 0.000 1.154 321 K HN 0.577 nan 8.250 nan 0.000 0.425 322 F N 3.611 123.364 119.950 -0.328 0.000 2.533 322 F HA 0.192 4.717 4.527 -0.003 0.000 0.378 322 F C 0.415 176.183 175.800 -0.054 0.000 1.070 322 F CA -0.151 57.654 58.000 -0.325 0.000 1.172 322 F CB 0.587 39.179 39.000 -0.680 0.000 1.085 322 F HN 0.662 nan 8.300 nan 0.000 0.552 323 A N 7.757 130.430 122.820 -0.245 0.000 2.476 323 A HA 0.355 4.674 4.320 -0.002 0.000 0.263 323 A C 0.241 177.630 177.584 -0.325 0.000 1.342 323 A CA -0.150 51.770 52.037 -0.194 0.000 0.926 323 A CB -1.077 17.902 19.000 -0.036 0.000 1.019 323 A HN 0.617 nan 8.150 nan 0.000 0.515 324 I N 1.140 121.299 120.570 -0.685 0.000 2.418 324 I HA 0.369 4.538 4.170 -0.002 0.000 0.287 324 I C 0.080 176.130 176.117 -0.110 0.000 1.008 324 I CA -0.290 60.741 61.300 -0.448 0.000 1.104 324 I CB 2.154 39.765 38.000 -0.649 0.000 1.264 324 I HN 0.320 nan 8.210 nan 0.000 0.438 325 S N 4.357 120.006 115.700 -0.086 0.000 2.732 325 S HA 0.460 4.928 4.470 -0.002 0.000 0.293 325 S C -0.852 173.407 174.600 -0.568 0.000 1.159 325 S CA -0.902 57.105 58.200 -0.322 0.000 0.847 325 S CB 1.829 64.898 63.200 -0.218 0.000 1.169 325 S HN 0.622 nan 8.310 nan 0.000 0.501 326 Q N 0.505 119.810 119.800 -0.824 0.000 2.327 326 Q HA 0.526 4.864 4.340 -0.002 0.000 0.254 326 Q C -0.619 175.232 176.000 -0.247 0.000 0.952 326 Q CA -0.238 55.223 55.803 -0.570 0.000 0.884 326 Q CB 0.987 29.400 28.738 -0.541 0.000 1.224 326 Q HN 0.748 nan 8.270 nan 0.000 0.422 327 S N 1.111 116.727 115.700 -0.140 0.000 2.566 327 S HA 0.374 4.842 4.470 -0.002 0.000 0.298 327 S C -0.105 174.457 174.600 -0.064 0.000 1.083 327 S CA -0.368 57.776 58.200 -0.093 0.000 0.978 327 S CB 1.540 64.695 63.200 -0.075 0.000 1.073 327 S HN 0.682 nan 8.310 nan 0.000 0.491 328 S N 1.960 117.620 115.700 -0.067 0.000 2.583 328 S HA 0.305 4.774 4.470 -0.002 0.000 0.239 328 S C 0.548 175.092 174.600 -0.092 0.000 0.966 328 S CA -0.092 58.076 58.200 -0.053 0.000 0.973 328 S CB -0.166 63.009 63.200 -0.041 0.000 0.794 328 S HN 0.742 nan 8.310 nan 0.000 0.463 329 T N -0.278 114.207 114.554 -0.115 0.000 2.544 329 T HA 0.690 5.038 4.350 -0.002 0.000 0.244 329 T C 0.640 175.252 174.700 -0.146 0.000 0.829 329 T CA 0.156 62.146 62.100 -0.184 0.000 1.210 329 T CB 0.715 69.460 68.868 -0.205 0.000 1.487 329 T HN 0.319 nan 8.240 nan 0.000 0.488 330 G N 0.273 108.988 108.800 -0.141 0.000 2.531 330 G HA2 0.466 4.425 3.960 -0.002 0.000 0.253 330 G HA3 0.466 4.425 3.960 -0.002 0.000 0.253 330 G C -0.506 174.378 174.900 -0.026 0.000 1.439 330 G CA -0.230 44.840 45.100 -0.050 0.000 1.056 330 G HN 0.734 nan 8.290 nan 0.000 0.555 331 T N 0.376 114.936 114.554 0.010 0.000 2.814 331 T HA 0.368 4.716 4.350 -0.002 0.000 0.297 331 T C -0.111 174.572 174.700 -0.030 0.000 0.956 331 T CA -0.013 62.087 62.100 -0.002 0.000 1.123 331 T CB 1.172 70.042 68.868 0.002 0.000 0.902 331 T HN 0.214 nan 8.240 nan 0.000 0.528 332 V N 5.916 125.807 119.914 -0.039 0.000 2.311 332 V HA 0.263 4.381 4.120 -0.002 0.000 0.275 332 V C 0.299 176.387 176.094 -0.009 0.000 1.022 332 V CA -0.584 61.692 62.300 -0.041 0.000 0.830 332 V CB 0.767 32.551 31.823 -0.065 0.000 1.012 332 V HN 0.915 nan 8.190 nan 0.000 0.452 333 M N 4.876 124.489 119.600 0.021 0.000 2.775 333 M HA 0.319 4.798 4.480 -0.002 0.000 0.313 333 M C 1.058 177.404 176.300 0.076 0.000 1.429 333 M CA 0.194 55.523 55.300 0.049 0.000 1.494 333 M CB 0.251 32.895 32.600 0.073 0.000 1.274 333 M HN 0.752 nan 8.290 nan 0.000 0.491 334 G N 0.997 109.829 108.800 0.054 0.000 2.508 334 G HA2 0.451 4.409 3.960 -0.002 0.000 0.278 334 G HA3 0.451 4.409 3.960 -0.002 0.000 0.278 334 G C 0.923 175.876 174.900 0.089 0.000 1.389 334 G CA 0.008 45.145 45.100 0.061 0.000 1.050 334 G HN 0.707 nan 8.290 nan 0.000 0.522 335 A N -1.081 121.793 122.820 0.089 0.000 1.948 335 A HA -0.083 4.235 4.320 -0.002 0.000 0.220 335 A C 2.630 180.283 177.584 0.115 0.000 1.177 335 A CA 3.174 55.281 52.037 0.117 0.000 0.636 335 A CB -1.083 18.019 19.000 0.170 0.000 0.815 335 A HN 1.372 nan 8.150 nan 0.000 0.449 336 V N -2.003 117.968 119.914 0.095 0.000 2.469 336 V HA -0.228 3.891 4.120 -0.002 0.000 0.251 336 V C 2.073 178.237 176.094 0.117 0.000 1.064 336 V CA 1.934 64.288 62.300 0.089 0.000 1.066 336 V CB -0.881 30.983 31.823 0.070 0.000 0.667 336 V HN 0.441 nan 8.190 nan 0.000 0.461 337 I N -0.282 120.375 120.570 0.146 0.000 2.339 337 I HA -0.022 4.147 4.170 -0.002 0.000 0.245 337 I C 2.669 179.003 176.117 0.362 0.000 1.096 337 I CA 1.733 63.174 61.300 0.235 0.000 1.408 337 I CB -0.884 37.222 38.000 0.177 0.000 1.092 337 I HN 0.323 nan 8.210 nan 0.000 0.423 338 M N 0.250 120.011 119.600 0.269 0.000 2.213 338 M HA -0.174 4.304 4.480 -0.002 0.000 0.263 338 M C 1.920 178.324 176.300 0.173 0.000 1.062 338 M CA 1.473 56.935 55.300 0.270 0.000 1.105 338 M CB -0.504 32.180 32.600 0.139 0.000 1.385 338 M HN 0.190 nan 8.290 nan 0.000 0.417 339 E N 0.175 120.426 120.200 0.084 0.000 2.267 339 E HA -0.136 4.212 4.350 -0.002 0.000 0.197 339 E C 1.928 178.471 176.600 -0.094 0.000 0.998 339 E CA 0.932 57.338 56.400 0.010 0.000 0.830 339 E CB -0.245 29.481 29.700 0.043 0.000 0.751 339 E HN 0.634 nan 8.360 nan 0.000 0.491 340 G N -0.298 108.339 108.800 -0.271 0.000 2.985 340 G HA2 0.103 4.062 3.960 -0.002 0.000 0.209 340 G HA3 0.103 4.062 3.960 -0.002 0.000 0.209 340 G C 0.088 174.347 174.900 -1.068 0.000 1.165 340 G CA -0.013 44.641 45.100 -0.743 0.000 0.776 340 G HN 0.000 nan 8.290 nan 0.000 0.541 341 F N -2.601 117.401 119.950 0.087 0.000 2.692 341 F HA 0.498 5.024 4.527 -0.002 0.000 0.320 341 F C -1.048 174.803 175.800 0.085 0.000 1.123 341 F CA -1.931 56.123 58.000 0.091 0.000 0.961 341 F CB 1.210 40.299 39.000 0.148 0.000 1.383 341 F HN -0.133 nan 8.300 nan 0.000 0.483 342 Y N 1.935 122.300 120.300 0.108 0.000 2.367 342 Y HA 0.677 5.225 4.550 -0.002 0.000 0.342 342 Y C -1.075 174.686 175.900 -0.230 0.000 0.979 342 Y CA -1.558 56.502 58.100 -0.067 0.000 1.161 342 Y CB 0.830 39.239 38.460 -0.085 0.000 1.155 342 Y HN 0.313 nan 8.280 nan 0.000 0.503 343 V N 7.432 127.014 119.914 -0.553 0.000 2.384 343 V HA 0.358 4.476 4.120 -0.002 0.000 0.287 343 V C -0.586 174.894 176.094 -1.024 0.000 1.020 343 V CA -1.021 60.747 62.300 -0.886 0.000 0.850 343 V CB 1.296 32.647 31.823 -0.788 0.000 0.987 343 V HN 0.552 nan 8.190 nan 0.000 0.436 344 V N 5.693 124.944 119.914 -1.105 0.000 2.350 344 V HA 0.391 4.509 4.120 -0.002 0.000 0.276 344 V C -0.347 175.215 176.094 -0.887 0.000 1.028 344 V CA -0.236 61.543 62.300 -0.868 0.000 0.860 344 V CB 0.908 32.344 31.823 -0.645 0.000 0.990 344 V HN 0.719 nan 8.190 nan 0.000 0.453 345 F N 2.876 122.284 119.950 -0.902 0.000 2.499 345 F HA 0.269 4.795 4.527 -0.003 0.000 0.353 345 F C 0.877 176.307 175.800 -0.617 0.000 1.196 345 F CA -0.452 56.967 58.000 -0.969 0.000 1.244 345 F CB 0.392 38.256 39.000 -1.894 0.000 1.577 345 F HN 0.428 nan 8.300 nan 0.000 0.614 346 D N 2.727 122.998 120.400 -0.216 0.000 2.551 346 D HA 0.074 4.712 4.640 -0.002 0.000 0.223 346 D C 1.453 177.772 176.300 0.030 0.000 1.144 346 D CA 0.160 54.111 54.000 -0.081 0.000 1.025 346 D CB 0.231 40.986 40.800 -0.075 0.000 1.085 346 D HN 0.433 nan 8.370 nan 0.000 0.506 347 R N 1.563 122.122 120.500 0.099 0.000 2.096 347 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 347 R C 2.126 178.541 176.300 0.192 0.000 1.127 347 R CA 1.420 57.670 56.100 0.249 0.000 0.968 347 R CB -0.053 30.437 30.300 0.317 0.000 0.861 347 R HN 0.358 nan 8.270 nan 0.000 0.440 348 A N 1.182 124.085 122.820 0.139 0.000 1.940 348 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 348 A C 1.712 179.329 177.584 0.054 0.000 1.176 348 A CA 1.346 53.444 52.037 0.101 0.000 0.631 348 A CB -0.201 18.849 19.000 0.083 0.000 0.814 348 A HN 0.235 nan 8.150 nan 0.000 0.446 349 R N -1.117 119.394 120.500 0.018 0.000 2.507 349 R HA 0.191 4.530 4.340 -0.002 0.000 0.298 349 R C -0.546 175.754 176.300 -0.000 0.000 0.999 349 R CA -0.129 55.957 56.100 -0.023 0.000 1.082 349 R CB 0.155 30.391 30.300 -0.106 0.000 1.246 349 R HN 0.417 nan 8.270 nan 0.000 0.553 350 K N 1.821 122.256 120.400 0.060 0.000 3.278 350 K HA -0.255 4.064 4.320 -0.002 0.000 0.270 350 K C -0.615 176.040 176.600 0.093 0.000 0.955 350 K CA 1.001 57.346 56.287 0.097 0.000 0.723 350 K CB -1.246 31.291 32.500 0.062 0.000 1.382 350 K HN 0.489 nan 8.250 nan 0.000 0.461 351 R N -0.796 119.754 120.500 0.083 0.000 2.710 351 R HA 0.684 5.023 4.340 -0.002 0.000 0.270 351 R C -1.051 175.298 176.300 0.081 0.000 1.021 351 R CA -1.154 55.007 56.100 0.102 0.000 0.889 351 R CB 1.333 31.660 30.300 0.045 0.000 1.243 351 R HN 0.064 nan 8.270 nan 0.000 0.464 352 I N 1.015 121.635 120.570 0.085 0.000 2.436 352 I HA 0.471 4.640 4.170 -0.002 0.000 0.289 352 I C 0.005 175.998 176.117 -0.206 0.000 1.010 352 I CA -0.893 60.273 61.300 -0.224 0.000 1.098 352 I CB 2.331 40.121 38.000 -0.350 0.000 1.266 352 I HN 0.875 nan 8.210 nan 0.000 0.434 353 G N 5.253 113.693 108.800 -0.600 0.000 2.400 353 G HA2 0.728 4.687 3.960 -0.002 0.000 0.333 353 G HA3 0.728 4.687 3.960 -0.002 0.000 0.333 353 G C -1.333 173.005 174.900 -0.937 0.000 1.143 353 G CA -0.236 44.264 45.100 -0.999 0.000 0.914 353 G HN 0.323 nan 8.290 nan 0.000 0.480 354 F N 0.467 120.050 119.950 -0.611 0.000 2.540 354 F HA 0.750 5.275 4.527 -0.003 0.000 0.317 354 F C 0.404 176.023 175.800 -0.303 0.000 1.104 354 F CA -0.557 57.196 58.000 -0.412 0.000 0.913 354 F CB 2.754 41.547 39.000 -0.345 0.000 1.170 354 F HN 0.724 nan 8.300 nan 0.000 0.450 355 A N 1.432 124.271 122.820 0.032 0.000 2.587 355 A HA 0.742 5.061 4.320 -0.002 0.000 0.293 355 A C -1.489 176.289 177.584 0.323 0.000 1.087 355 A CA -0.839 51.273 52.037 0.125 0.000 0.692 355 A CB 1.133 20.090 19.000 -0.072 0.000 1.291 355 A HN 0.452 nan 8.150 nan 0.000 0.407 356 V N 1.798 121.878 119.914 0.278 0.000 2.540 356 V HA 0.249 4.367 4.120 -0.002 0.000 0.297 356 V C 1.235 177.364 176.094 0.057 0.000 1.024 356 V CA 0.469 62.846 62.300 0.128 0.000 1.105 356 V CB 1.048 32.810 31.823 -0.101 0.000 0.938 356 V HN 0.948 nan 8.190 nan 0.000 0.482 357 S N 4.162 119.862 115.700 -0.000 0.000 2.576 357 S HA 0.358 4.827 4.470 -0.002 0.000 0.276 357 S C 1.301 175.921 174.600 0.032 0.000 1.339 357 S CA -0.082 58.150 58.200 0.053 0.000 1.039 357 S CB 1.269 64.503 63.200 0.058 0.000 0.902 357 S HN 0.992 nan 8.310 nan 0.000 0.516 358 A N 2.657 125.505 122.820 0.047 0.000 2.168 358 A HA 0.038 4.356 4.320 -0.002 0.000 0.215 358 A C 1.651 179.320 177.584 0.142 0.000 1.152 358 A CA 0.950 53.027 52.037 0.068 0.000 0.716 358 A CB -1.018 17.974 19.000 -0.012 0.000 0.794 358 A HN 1.241 nan 8.150 nan 0.000 0.465 359 c N -0.272 118.405 118.600 0.129 0.000 2.638 359 c HA 0.427 4.995 4.570 -0.002 0.000 0.282 359 c C 0.488 174.625 174.090 0.079 0.000 1.473 359 c CA -0.699 55.679 56.329 0.083 0.000 1.781 359 c CB -1.967 40.565 42.510 0.037 0.000 2.780 359 c HN 0.611 nan 8.230 nan 0.000 0.531 360 H N -0.185 118.851 119.070 -0.057 0.000 2.803 360 H HA 0.412 4.967 4.556 -0.002 0.000 0.330 360 H C -0.565 174.764 175.328 0.002 0.000 1.057 360 H CA -0.394 55.592 56.048 -0.104 0.000 1.458 360 H CB 0.627 30.265 29.762 -0.207 0.000 1.470 360 H HN 0.210 nan 8.280 nan 0.000 0.560 361 V N 7.379 127.228 119.914 -0.107 0.000 2.370 361 V HA 0.099 4.217 4.120 -0.002 0.000 0.257 361 V C 0.622 176.626 176.094 -0.151 0.000 1.064 361 V CA -0.084 62.123 62.300 -0.155 0.000 0.975 361 V CB -1.013 30.707 31.823 -0.171 0.000 1.067 361 V HN 0.969 nan 8.190 nan 0.000 0.485 362 H N 3.121 121.978 119.070 -0.356 0.000 3.043 362 H HA 0.802 5.356 4.556 -0.002 0.000 0.302 362 H C -0.933 174.265 175.328 -0.216 0.000 1.506 362 H CA -0.998 54.892 56.048 -0.263 0.000 1.282 362 H CB 1.734 31.402 29.762 -0.156 0.000 1.914 362 H HN 0.538 nan 8.280 nan 0.000 0.625 363 D N -1.716 118.521 120.400 -0.271 0.000 2.784 363 D HA 0.129 4.768 4.640 -0.002 0.000 0.256 363 D C 0.702 176.948 176.300 -0.090 0.000 1.129 363 D CA -0.456 53.411 54.000 -0.223 0.000 1.102 363 D CB 0.626 41.401 40.800 -0.041 0.000 1.330 363 D HN 0.689 nan 8.370 nan 0.000 0.626 364 E N -1.088 119.156 120.200 0.073 0.000 2.478 364 E HA 0.062 4.411 4.350 -0.002 0.000 0.194 364 E C 0.536 177.143 176.600 0.011 0.000 1.045 364 E CA 0.354 56.782 56.400 0.046 0.000 0.868 364 E CB -0.271 29.438 29.700 0.016 0.000 0.885 364 E HN 0.324 nan 8.360 nan 0.000 0.505 365 F N 1.077 121.042 119.950 0.024 0.000 2.453 365 F HA 0.363 4.889 4.527 -0.003 0.000 0.284 365 F C 1.131 176.969 175.800 0.062 0.000 1.065 365 F CA 0.103 58.129 58.000 0.043 0.000 1.411 365 F CB 0.491 39.517 39.000 0.043 0.000 1.131 365 F HN -0.217 nan 8.300 nan 0.000 0.582 366 R N -1.258 119.402 120.500 0.266 0.000 2.867 366 R HA 0.630 4.969 4.340 -0.002 0.000 0.268 366 R C -0.996 175.423 176.300 0.199 0.000 1.014 366 R CA -0.686 55.528 56.100 0.190 0.000 0.946 366 R CB 2.076 32.472 30.300 0.160 0.000 1.208 366 R HN -0.150 nan 8.270 nan 0.000 0.477 367 T N -0.385 114.260 114.554 0.152 0.000 2.923 367 T HA 0.592 4.940 4.350 -0.002 0.000 0.311 367 T C -1.077 173.664 174.700 0.069 0.000 1.183 367 T CA -0.442 61.736 62.100 0.130 0.000 1.020 367 T CB 1.523 70.418 68.868 0.044 0.000 1.165 367 T HN 0.690 nan 8.240 nan 0.000 0.482 368 A N 2.044 124.891 122.820 0.046 0.000 2.466 368 A HA 0.747 5.066 4.320 -0.002 0.000 0.238 368 A C 0.502 178.104 177.584 0.030 0.000 1.074 368 A CA 0.279 52.310 52.037 -0.011 0.000 0.774 368 A CB -0.373 18.484 19.000 -0.238 0.000 1.015 368 A HN 1.592 nan 8.150 nan 0.000 0.498 369 A N 0.346 123.273 122.820 0.178 0.000 2.606 369 A HA 0.655 4.974 4.320 -0.002 0.000 0.293 369 A C -1.292 176.418 177.584 0.210 0.000 1.082 369 A CA -0.402 51.731 52.037 0.161 0.000 0.685 369 A CB 1.385 20.426 19.000 0.068 0.000 1.284 369 A HN 1.441 nan 8.150 nan 0.000 0.408 370 V N 1.559 121.536 119.914 0.105 0.000 2.447 370 V HA 0.505 4.623 4.120 -0.002 0.000 0.292 370 V C -0.554 175.444 176.094 -0.160 0.000 1.021 370 V CA -0.257 62.026 62.300 -0.028 0.000 0.850 370 V CB 1.135 32.997 31.823 0.066 0.000 1.005 370 V HN 0.936 nan 8.190 nan 0.000 0.426 371 E N 2.297 122.322 120.200 -0.291 0.000 2.312 371 E HA 0.880 5.229 4.350 -0.002 0.000 0.267 371 E C 0.016 176.205 176.600 -0.685 0.000 0.894 371 E CA -0.633 55.551 56.400 -0.359 0.000 0.773 371 E CB 2.866 32.529 29.700 -0.062 0.000 1.241 371 E HN 0.873 nan 8.360 nan 0.000 0.432 372 G N 1.430 109.646 108.800 -0.973 0.000 2.441 372 G HA2 0.424 4.382 3.960 -0.002 0.000 0.294 372 G HA3 0.424 4.382 3.960 -0.002 0.000 0.294 372 G C -2.935 171.600 174.900 -0.607 0.000 1.393 372 G CA -0.774 43.596 45.100 -1.215 0.000 0.796 372 G HN 0.387 nan 8.290 nan 0.000 0.494 373 P HA 0.779 nan 4.420 nan 0.000 0.283 373 P C -1.508 175.478 177.300 -0.523 0.000 1.271 373 P CA -0.552 62.390 63.100 -0.262 0.000 0.841 373 P CB 1.647 33.440 31.700 0.155 0.000 1.122 374 F N -1.183 118.799 119.950 0.054 0.000 2.593 374 F HA 0.370 4.895 4.527 -0.003 0.000 0.320 374 F C 0.066 175.912 175.800 0.077 0.000 1.060 374 F CA -1.095 56.949 58.000 0.074 0.000 0.940 374 F CB 1.982 41.064 39.000 0.138 0.000 1.268 374 F HN -0.084 nan 8.300 nan 0.000 0.475 375 V N 1.529 121.591 119.914 0.247 0.000 2.364 375 V HA 0.451 4.570 4.120 -0.002 0.000 0.272 375 V C -0.496 175.666 176.094 0.113 0.000 1.036 375 V CA -0.243 62.145 62.300 0.146 0.000 0.880 375 V CB 1.029 32.911 31.823 0.099 0.000 0.991 375 V HN 0.794 nan 8.190 nan 0.000 0.460 376 T N 6.581 121.189 114.554 0.091 0.000 2.949 376 T HA 0.569 4.918 4.350 -0.002 0.000 0.300 376 T C -0.375 174.349 174.700 0.039 0.000 0.988 376 T CA -0.408 61.718 62.100 0.043 0.000 0.993 376 T CB 1.045 69.934 68.868 0.034 0.000 0.984 376 T HN 0.304 nan 8.240 nan 0.000 0.442 377 L N 2.119 123.355 121.223 0.022 0.000 2.399 377 L HA 0.446 4.785 4.340 -0.002 0.000 0.265 377 L C 0.262 177.142 176.870 0.016 0.000 1.089 377 L CA -0.730 54.123 54.840 0.022 0.000 0.802 377 L CB 0.392 42.460 42.059 0.015 0.000 1.180 377 L HN 0.621 nan 8.230 nan 0.000 0.454 378 D N 0.997 121.408 120.400 0.019 0.000 2.751 378 D HA -0.225 4.414 4.640 -0.002 0.000 0.233 378 D C 1.042 177.355 176.300 0.022 0.000 1.149 378 D CA 0.848 54.859 54.000 0.017 0.000 0.682 378 D CB -0.574 40.231 40.800 0.008 0.000 1.068 378 D HN 0.545 nan 8.370 nan 0.000 0.429 379 M N -0.664 118.955 119.600 0.032 0.000 2.296 379 M HA -0.132 4.347 4.480 -0.002 0.000 0.265 379 M C 1.982 178.309 176.300 0.045 0.000 1.064 379 M CA 1.033 56.357 55.300 0.039 0.000 1.109 379 M CB 0.007 32.637 32.600 0.049 0.000 1.396 379 M HN -0.035 nan 8.290 nan 0.000 0.430 380 E N 0.830 121.055 120.200 0.041 0.000 2.118 380 E HA -0.177 4.171 4.350 -0.002 0.000 0.195 380 E C 1.277 177.901 176.600 0.040 0.000 0.992 380 E CA 1.128 57.552 56.400 0.040 0.000 0.804 380 E CB -0.389 29.330 29.700 0.031 0.000 0.741 380 E HN 0.523 nan 8.360 nan 0.000 0.458 381 D N -0.346 120.073 120.400 0.032 0.000 2.378 381 D HA -0.072 4.566 4.640 -0.002 0.000 0.227 381 D C 1.498 177.823 176.300 0.043 0.000 1.012 381 D CA 0.270 54.288 54.000 0.031 0.000 0.905 381 D CB -0.178 40.632 40.800 0.017 0.000 0.895 381 D HN 0.196 nan 8.370 nan 0.000 0.532 382 c N 0.708 119.340 118.600 0.053 0.000 2.468 382 c HA 0.181 4.749 4.570 -0.002 0.000 0.277 382 c C 1.651 175.806 174.090 0.108 0.000 1.400 382 c CA -0.253 56.117 56.329 0.069 0.000 1.770 382 c CB -0.813 41.743 42.510 0.078 0.000 1.905 382 c HN 0.216 nan 8.230 nan 0.000 0.519 383 G N -1.214 107.653 108.800 0.111 0.000 2.420 383 G HA2 0.422 4.380 3.960 -0.002 0.000 0.284 383 G HA3 0.422 4.380 3.960 -0.002 0.000 0.284 383 G C -1.073 173.942 174.900 0.191 0.000 1.177 383 G CA -0.050 45.139 45.100 0.148 0.000 0.841 383 G HN 0.343 nan 8.290 nan 0.000 0.527 384 Y N 2.381 122.744 120.300 0.105 0.000 2.336 384 Y HA 0.290 4.839 4.550 -0.002 0.000 0.335 384 Y C 0.457 176.407 175.900 0.083 0.000 1.046 384 Y CA -1.093 57.076 58.100 0.116 0.000 1.198 384 Y CB 0.415 38.970 38.460 0.158 0.000 1.182 384 Y HN 0.441 nan 8.280 nan 0.000 0.502 446 S N 0.762 116.497 115.700 0.058 0.000 2.481 446 S HA 0.050 4.519 4.470 -0.002 0.000 0.231 446 S C 1.204 175.682 174.600 -0.204 0.000 0.996 446 S CA 0.731 58.869 58.200 -0.104 0.000 0.942 446 S CB -0.214 62.859 63.200 -0.211 0.000 0.768 446 S HN 0.389 nan 8.310 nan 0.000 0.520 447 F N 1.758 121.743 119.950 0.058 0.000 2.645 447 F HA 0.432 4.957 4.527 -0.002 0.000 0.300 447 F C 1.216 177.050 175.800 0.056 0.000 1.115 447 F CA -0.644 57.394 58.000 0.064 0.000 1.355 447 F CB -0.131 38.914 39.000 0.076 0.000 1.026 447 F HN 0.047 nan 8.300 nan 0.000 0.536 448 V N 0.000 120.007 119.914 0.156 0.000 2.409 448 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 448 V CA 0.000 62.366 62.300 0.110 0.000 1.235 448 V CB 0.000 31.862 31.823 0.065 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556