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 2vae_1_B DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGSVNGHE FEIEGEGEGR PYEGTQTAKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEPS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER AEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.080 176.094 -0.023 0.000 1.182 7 V CA 0.000 62.314 62.300 0.023 0.000 1.235 7 V CB 0.000 31.850 31.823 0.045 0.000 1.184 8 I N 4.114 124.708 120.570 0.039 0.000 2.291 8 I HA 0.478 4.670 4.170 0.038 0.000 0.290 8 I C 0.282 176.492 176.117 0.155 0.000 1.050 8 I CA -0.377 60.928 61.300 0.009 0.000 1.245 8 I CB 0.994 38.991 38.000 -0.004 0.000 1.405 8 I HN 0.113 nan 8.210 nan 0.000 0.478 9 K N 5.226 125.670 120.400 0.072 0.000 2.117 9 K HA 0.217 4.560 4.320 0.038 0.000 0.240 9 K C 0.921 177.682 176.600 0.269 0.000 1.031 9 K CA -0.376 55.998 56.287 0.145 0.000 0.909 9 K CB 0.711 33.258 32.500 0.078 0.000 1.097 9 K HN 0.464 nan 8.250 nan 0.000 0.492 10 E N -0.029 120.329 120.200 0.263 0.000 2.204 10 E HA -0.112 4.261 4.350 0.038 0.000 0.194 10 E C -0.117 176.693 176.600 0.349 0.000 0.989 10 E CA 0.845 57.442 56.400 0.328 0.000 0.824 10 E CB 0.038 29.864 29.700 0.211 0.000 0.756 10 E HN 0.299 nan 8.360 nan 0.000 0.477 11 F N 0.821 120.854 119.950 0.138 0.000 2.507 11 F HA 0.410 4.960 4.527 0.038 0.000 0.325 11 F C -0.995 174.873 175.800 0.114 0.000 1.116 11 F CA -0.913 57.172 58.000 0.142 0.000 0.930 11 F CB 1.106 40.169 39.000 0.104 0.000 1.146 11 F HN -0.315 nan 8.300 nan 0.000 0.447 12 M N 6.073 125.338 119.600 -0.558 0.000 2.433 12 M HA 0.453 4.956 4.480 0.038 0.000 0.290 12 M C -0.731 175.320 176.300 -0.415 0.000 1.173 12 M CA -0.496 54.561 55.300 -0.406 0.000 0.905 12 M CB 2.828 35.327 32.600 -0.168 0.000 1.692 12 M HN 0.653 nan 8.290 nan 0.000 0.462 13 R N 1.432 121.739 120.500 -0.323 0.000 2.596 13 R HA 0.865 5.228 4.340 0.038 0.000 0.267 13 R C -0.953 175.405 176.300 0.097 0.000 1.026 13 R CA -0.456 55.541 56.100 -0.173 0.000 1.087 13 R CB 1.539 31.742 30.300 -0.161 0.000 1.132 13 R HN 0.622 nan 8.270 nan 0.000 0.531 14 F N -1.855 118.078 119.950 -0.027 0.000 2.613 14 F HA 0.621 5.170 4.527 0.037 0.000 0.314 14 F C -1.164 174.571 175.800 -0.108 0.000 1.075 14 F CA -1.305 56.631 58.000 -0.106 0.000 0.945 14 F CB 1.454 40.262 39.000 -0.320 0.000 1.310 14 F HN 0.118 nan 8.300 nan 0.000 0.467 15 K N 1.779 122.262 120.400 0.138 0.000 2.316 15 K HA 0.764 5.107 4.320 0.038 0.000 0.251 15 K C -1.759 175.002 176.600 0.269 0.000 0.934 15 K CA -1.229 55.137 56.287 0.131 0.000 0.802 15 K CB 2.792 35.339 32.500 0.078 0.000 1.171 15 K HN 0.655 nan 8.250 nan 0.000 0.426 16 V N 3.009 123.120 119.914 0.328 0.000 2.841 16 V HA 0.635 4.778 4.120 0.038 0.000 0.310 16 V C -1.750 174.538 176.094 0.323 0.000 1.090 16 V CA -0.665 61.893 62.300 0.430 0.000 0.930 16 V CB 1.929 34.162 31.823 0.682 0.000 1.014 16 V HN 0.892 nan 8.190 nan 0.000 0.425 17 R N 5.459 126.142 120.500 0.304 0.000 2.698 17 R HA 0.775 5.138 4.340 0.038 0.000 0.275 17 R C -1.304 175.145 176.300 0.247 0.000 1.001 17 R CA -0.913 55.338 56.100 0.251 0.000 0.896 17 R CB 2.224 32.623 30.300 0.164 0.000 1.218 17 R HN 0.749 nan 8.270 nan 0.000 0.462 18 M N 1.896 121.649 119.600 0.256 0.000 2.393 18 M HA 0.393 4.896 4.480 0.038 0.000 0.299 18 M C -1.553 174.791 176.300 0.073 0.000 1.103 18 M CA -0.476 54.930 55.300 0.178 0.000 0.910 18 M CB 2.777 35.539 32.600 0.270 0.000 1.659 18 M HN 0.798 nan 8.290 nan 0.000 0.445 19 E N 2.603 122.783 120.200 -0.033 0.000 2.145 19 E HA 0.661 5.034 4.350 0.038 0.000 0.270 19 E C -0.636 175.795 176.600 -0.281 0.000 0.906 19 E CA -0.576 55.737 56.400 -0.145 0.000 0.761 19 E CB 2.179 31.824 29.700 -0.090 0.000 1.116 19 E HN 0.868 nan 8.360 nan 0.000 0.408 20 G N 0.844 109.219 108.800 -0.707 0.000 2.680 20 G HA2 0.565 4.547 3.960 0.038 0.000 0.290 20 G HA3 0.565 4.547 3.960 0.038 0.000 0.290 20 G C -1.278 173.099 174.900 -0.872 0.000 1.355 20 G CA -0.500 44.099 45.100 -0.835 0.000 0.903 20 G HN 0.326 nan 8.290 nan 0.000 0.474 21 S N -1.363 114.235 115.700 -0.170 0.000 2.536 21 S HA 0.677 5.170 4.470 0.038 0.000 0.271 21 S C -1.517 173.280 174.600 0.328 0.000 1.134 21 S CA -0.473 57.801 58.200 0.123 0.000 0.897 21 S CB 1.875 65.105 63.200 0.050 0.000 1.094 21 S HN 0.874 nan 8.310 nan 0.000 0.473 22 V N 4.747 124.841 119.914 0.299 0.000 2.569 22 V HA 0.480 4.623 4.120 0.038 0.000 0.301 22 V C -0.440 175.734 176.094 0.134 0.000 1.044 22 V CA -0.837 61.501 62.300 0.062 0.000 0.874 22 V CB 1.450 32.893 31.823 -0.633 0.000 1.002 22 V HN 1.044 nan 8.190 nan 0.000 0.424 23 N N 3.898 122.694 118.700 0.161 0.000 2.716 23 N HA -0.217 4.546 4.740 0.038 0.000 0.250 23 N C 1.187 176.788 175.510 0.152 0.000 1.033 23 N CA 1.922 55.064 53.050 0.153 0.000 0.727 23 N CB -0.942 37.636 38.487 0.152 0.000 0.950 23 N HN 1.549 nan 8.380 nan 0.000 0.541 24 G N -1.616 107.270 108.800 0.143 0.000 2.205 24 G HA2 -0.376 3.607 3.960 0.038 0.000 0.261 24 G HA3 -0.376 3.607 3.960 0.038 0.000 0.261 24 G C -0.094 174.902 174.900 0.160 0.000 0.980 24 G CA 0.602 45.775 45.100 0.121 0.000 0.632 24 G HN 0.859 nan 8.290 nan 0.000 0.533 25 H N 1.745 120.914 119.070 0.165 0.000 2.705 25 H HA 0.593 5.164 4.556 0.024 0.000 0.291 25 H C 0.393 175.915 175.328 0.324 0.000 1.085 25 H CA -0.171 56.016 56.048 0.233 0.000 1.357 25 H CB 0.385 30.318 29.762 0.286 0.000 1.419 25 H HN 0.470 nan 8.280 nan 0.000 0.462 26 E N 4.853 125.005 120.200 -0.080 0.000 2.277 26 E HA 0.328 4.701 4.350 0.038 0.000 0.274 26 E C -0.879 175.800 176.600 0.131 0.000 1.022 26 E CA -0.628 55.772 56.400 -0.001 0.000 0.853 26 E CB 1.440 31.092 29.700 -0.081 0.000 1.086 26 E HN 0.531 nan 8.360 nan 0.000 0.397 27 F N -1.468 118.537 119.950 0.091 0.000 2.741 27 F HA 0.575 5.120 4.527 0.030 0.000 0.313 27 F C -1.084 174.787 175.800 0.118 0.000 1.153 27 F CA -1.103 56.978 58.000 0.134 0.000 0.931 27 F CB 1.375 40.528 39.000 0.255 0.000 1.335 27 F HN 0.219 nan 8.300 nan 0.000 0.460 28 E N 1.478 121.864 120.200 0.310 0.000 2.314 28 E HA 0.714 5.087 4.350 0.038 0.000 0.272 28 E C -1.518 175.282 176.600 0.334 0.000 0.884 28 E CA -0.817 55.712 56.400 0.214 0.000 0.753 28 E CB 3.380 33.152 29.700 0.119 0.000 1.213 28 E HN 0.597 nan 8.360 nan 0.000 0.432 29 I N 1.688 122.456 120.570 0.330 0.000 2.647 29 I HA 0.333 4.526 4.170 0.038 0.000 0.295 29 I C -0.660 175.608 176.117 0.253 0.000 1.078 29 I CA -0.582 60.920 61.300 0.336 0.000 1.048 29 I CB 2.168 40.465 38.000 0.496 0.000 1.239 29 I HN 0.413 nan 8.210 nan 0.000 0.421 30 E N 3.040 123.345 120.200 0.176 0.000 2.317 30 E HA 0.787 5.160 4.350 0.038 0.000 0.270 30 E C -0.578 176.072 176.600 0.084 0.000 0.885 30 E CA -0.813 55.671 56.400 0.139 0.000 0.760 30 E CB 3.018 32.782 29.700 0.107 0.000 1.227 30 E HN 0.791 nan 8.360 nan 0.000 0.434 31 G N 1.123 109.975 108.800 0.087 0.000 2.619 31 G HA2 0.529 4.512 3.960 0.038 0.000 0.305 31 G HA3 0.529 4.512 3.960 0.038 0.000 0.305 31 G C -1.642 173.274 174.900 0.026 0.000 1.330 31 G CA -0.731 44.387 45.100 0.029 0.000 0.789 31 G HN 0.551 nan 8.290 nan 0.000 0.487 32 E N -1.494 118.660 120.200 -0.077 0.000 2.433 32 E HA 0.725 5.098 4.350 0.038 0.000 0.278 32 E C -0.407 175.855 176.600 -0.563 0.000 0.976 32 E CA -1.004 55.245 56.400 -0.252 0.000 0.793 32 E CB 2.062 31.654 29.700 -0.181 0.000 1.311 32 E HN 1.245 nan 8.360 nan 0.000 0.460 33 G N 0.185 108.249 108.800 -1.227 0.000 2.721 33 G HA2 0.633 4.616 3.960 0.038 0.000 0.296 33 G HA3 0.633 4.616 3.960 0.038 0.000 0.296 33 G C -1.576 172.758 174.900 -0.942 0.000 1.383 33 G CA -0.592 43.694 45.100 -1.357 0.000 0.788 33 G HN 0.796 nan 8.290 nan 0.000 0.500 34 E N -1.864 118.044 120.200 -0.486 0.000 2.416 34 E HA 0.687 5.059 4.350 0.038 0.000 0.280 34 E C -0.398 176.152 176.600 -0.084 0.000 1.055 34 E CA -0.725 55.537 56.400 -0.230 0.000 0.825 34 E CB 1.628 31.279 29.700 -0.082 0.000 1.312 34 E HN 1.706 nan 8.360 nan 0.000 0.452 35 G N 0.336 109.143 108.800 0.011 0.000 2.341 35 G HA2 0.357 4.340 3.960 0.038 0.000 0.299 35 G HA3 0.357 4.340 3.960 0.038 0.000 0.299 35 G C -1.578 173.575 174.900 0.423 0.000 1.274 35 G CA -1.025 44.205 45.100 0.217 0.000 0.853 35 G HN 0.297 nan 8.290 nan 0.000 0.493 36 R N 0.769 121.537 120.500 0.446 0.000 2.363 36 R HA 0.324 4.687 4.340 0.038 0.000 0.297 36 R C -2.268 174.203 176.300 0.285 0.000 1.208 36 R CA -1.577 54.740 56.100 0.362 0.000 1.121 36 R CB 2.089 32.576 30.300 0.312 0.000 1.124 36 R HN 0.176 nan 8.270 nan 0.000 0.561 37 P HA -0.103 nan 4.420 nan 0.000 0.220 37 P C 0.504 177.635 177.300 -0.282 0.000 1.148 37 P CA 1.220 64.138 63.100 -0.305 0.000 0.803 37 P CB 0.097 31.371 31.700 -0.709 0.000 0.782 38 Y N -0.831 119.507 120.300 0.063 0.000 2.511 38 Y HA 0.080 4.653 4.550 0.038 0.000 0.279 38 Y C 1.911 177.861 175.900 0.083 0.000 1.157 38 Y CA 0.548 58.688 58.100 0.067 0.000 1.300 38 Y CB -0.375 38.119 38.460 0.056 0.000 1.052 38 Y HN 0.052 nan 8.280 nan 0.000 0.529 39 E N -0.940 119.391 120.200 0.218 0.000 2.460 39 E HA 0.185 4.558 4.350 0.038 0.000 0.200 39 E C 1.425 178.103 176.600 0.131 0.000 1.011 39 E CA 0.448 56.951 56.400 0.172 0.000 0.912 39 E CB 0.470 30.280 29.700 0.183 0.000 0.953 39 E HN 0.400 nan 8.360 nan 0.000 0.494 40 G N 2.410 111.285 108.800 0.125 0.000 2.137 40 G HA2 -0.266 3.717 3.960 0.038 0.000 0.237 40 G HA3 -0.266 3.717 3.960 0.038 0.000 0.237 40 G C 0.292 175.227 174.900 0.059 0.000 1.002 40 G CA 0.612 45.762 45.100 0.083 0.000 0.702 40 G HN 0.321 nan 8.290 nan 0.000 0.515 41 T N -2.471 112.142 114.554 0.099 0.000 2.893 41 T HA 0.799 5.172 4.350 0.038 0.000 0.291 41 T C -0.663 174.020 174.700 -0.029 0.000 1.028 41 T CA 0.204 62.299 62.100 -0.008 0.000 0.995 41 T CB 2.525 71.478 68.868 0.141 0.000 1.051 41 T HN 1.407 nan 8.240 nan 0.000 0.470 42 Q N 0.078 119.727 119.800 -0.252 0.000 2.578 42 Q HA 0.650 5.013 4.340 0.038 0.000 0.284 42 Q C -1.422 174.496 176.000 -0.137 0.000 0.960 42 Q CA -1.223 54.468 55.803 -0.187 0.000 0.809 42 Q CB 1.469 29.966 28.738 -0.401 0.000 1.462 42 Q HN 0.838 nan 8.270 nan 0.000 0.392 43 T N -1.587 112.976 114.554 0.015 0.000 2.924 43 T HA 0.954 5.327 4.350 0.038 0.000 0.291 43 T C -0.652 174.075 174.700 0.046 0.000 1.045 43 T CA -0.332 61.825 62.100 0.096 0.000 1.015 43 T CB 1.904 70.864 68.868 0.153 0.000 1.103 43 T HN 1.000 nan 8.240 nan 0.000 0.496 44 A N 1.216 124.094 122.820 0.096 0.000 2.539 44 A HA 0.826 5.169 4.320 0.038 0.000 0.296 44 A C -0.942 176.658 177.584 0.027 0.000 1.073 44 A CA -1.028 51.045 52.037 0.059 0.000 0.700 44 A CB 1.806 20.980 19.000 0.289 0.000 1.296 44 A HN 1.002 nan 8.150 nan 0.000 0.405 45 K N 2.049 122.424 120.400 -0.041 0.000 2.507 45 K HA 0.611 4.953 4.320 0.038 0.000 0.252 45 K C -1.679 174.880 176.600 -0.069 0.000 0.943 45 K CA -0.590 55.667 56.287 -0.050 0.000 0.808 45 K CB 0.940 33.403 32.500 -0.061 0.000 1.142 45 K HN 0.515 nan 8.250 nan 0.000 0.426 46 L N 3.257 124.428 121.223 -0.087 0.000 2.342 46 L HA 0.566 4.929 4.340 0.038 0.000 0.271 46 L C -0.598 176.241 176.870 -0.051 0.000 1.008 46 L CA -0.758 54.026 54.840 -0.094 0.000 0.818 46 L CB 1.456 43.428 42.059 -0.144 0.000 1.296 46 L HN 0.680 nan 8.230 nan 0.000 0.427 47 K N 1.163 121.573 120.400 0.016 0.000 2.443 47 K HA 0.549 4.892 4.320 0.038 0.000 0.252 47 K C -1.012 175.661 176.600 0.123 0.000 0.933 47 K CA -0.716 55.592 56.287 0.035 0.000 0.792 47 K CB 2.798 35.309 32.500 0.018 0.000 1.185 47 K HN 0.212 nan 8.250 nan 0.000 0.425 48 V N 3.085 123.085 119.914 0.143 0.000 2.439 48 V HA -0.004 4.139 4.120 0.038 0.000 0.271 48 V C 1.261 177.443 176.094 0.147 0.000 1.040 48 V CA 0.353 62.774 62.300 0.202 0.000 1.002 48 V CB 0.644 32.582 31.823 0.191 0.000 1.000 48 V HN 1.047 nan 8.190 nan 0.000 0.477 49 T N 1.339 115.991 114.554 0.163 0.000 3.014 49 T HA 0.243 4.616 4.350 0.038 0.000 0.250 49 T C 0.435 175.206 174.700 0.119 0.000 1.060 49 T CA -0.032 62.140 62.100 0.119 0.000 1.040 49 T CB 0.343 69.275 68.868 0.107 0.000 0.971 49 T HN 0.483 nan 8.240 nan 0.000 0.497 50 K N -0.301 120.195 120.400 0.159 0.000 2.523 50 K HA 0.497 4.840 4.320 0.038 0.000 0.257 50 K C 0.301 177.027 176.600 0.210 0.000 0.932 50 K CA -0.096 56.278 56.287 0.145 0.000 0.812 50 K CB 1.369 33.935 32.500 0.109 0.000 1.326 50 K HN 0.192 nan 8.250 nan 0.000 0.433 51 G N 1.449 110.357 108.800 0.180 0.000 2.143 51 G HA2 -0.210 3.773 3.960 0.038 0.000 0.249 51 G HA3 -0.210 3.773 3.960 0.038 0.000 0.249 51 G C 0.251 175.347 174.900 0.328 0.000 0.981 51 G CA 0.015 45.269 45.100 0.256 0.000 0.665 51 G HN 0.868 nan 8.290 nan 0.000 0.528 52 G N 0.154 109.069 108.800 0.192 0.000 2.476 52 G HA2 0.709 4.692 3.960 0.038 0.000 0.286 52 G HA3 0.709 4.692 3.960 0.038 0.000 0.286 52 G C -1.109 173.836 174.900 0.076 0.000 1.177 52 G CA -0.401 44.764 45.100 0.108 0.000 0.870 52 G HN 0.337 nan 8.290 nan 0.000 0.528 53 P HA 0.238 nan 4.420 nan 0.000 0.275 53 P C -0.208 177.008 177.300 -0.140 0.000 1.228 53 P CA -0.388 62.688 63.100 -0.040 0.000 0.786 53 P CB 1.144 32.816 31.700 -0.046 0.000 0.927 54 L N 3.931 124.989 121.223 -0.274 0.000 2.416 54 L HA 0.157 4.520 4.340 0.038 0.000 0.272 54 L C -1.182 175.292 176.870 -0.661 0.000 1.161 54 L CA -1.451 53.011 54.840 -0.631 0.000 0.845 54 L CB 0.343 41.750 42.059 -1.087 0.000 1.119 54 L HN 0.315 nan 8.230 nan 0.000 0.464 55 P HA 0.079 nan 4.420 nan 0.000 0.253 55 P C -0.811 176.356 177.300 -0.221 0.000 1.459 55 P CA 0.226 63.108 63.100 -0.363 0.000 0.908 55 P CB -0.266 31.265 31.700 -0.283 0.000 1.470 56 F N -2.874 116.911 119.950 -0.273 0.000 2.685 56 F HA 0.775 5.320 4.527 0.029 0.000 0.315 56 F C -0.830 174.808 175.800 -0.270 0.000 1.126 56 F CA -2.393 55.436 58.000 -0.285 0.000 0.950 56 F CB 0.347 39.143 39.000 -0.340 0.000 1.360 56 F HN -0.201 nan 8.300 nan 0.000 0.469 57 A N 2.545 125.359 122.820 -0.010 0.000 2.524 57 A HA 0.031 4.374 4.320 0.038 0.000 0.250 57 A C 0.806 178.399 177.584 0.015 0.000 1.078 57 A CA -0.119 51.866 52.037 -0.086 0.000 0.761 57 A CB -0.404 18.542 19.000 -0.090 0.000 1.012 57 A HN 1.060 nan 8.150 nan 0.000 0.500 58 W N 2.772 123.912 121.300 -0.266 0.000 2.331 58 W HA -0.193 4.488 4.660 0.036 0.000 0.291 58 W C 0.462 177.041 176.519 0.100 0.000 1.214 58 W CA 2.107 59.394 57.345 -0.097 0.000 1.228 58 W CB -0.083 29.302 29.460 -0.126 0.000 1.135 58 W HN 0.849 nan 8.180 nan 0.000 0.537 59 D N 1.057 121.547 120.400 0.151 0.000 2.190 59 D HA -0.243 4.420 4.640 0.038 0.000 0.200 59 D C 1.993 178.499 176.300 0.342 0.000 0.992 59 D CA 2.221 56.326 54.000 0.175 0.000 0.854 59 D CB -0.663 40.053 40.800 -0.141 0.000 0.936 59 D HN 0.501 nan 8.370 nan 0.000 0.462 60 I N -2.172 118.554 120.570 0.260 0.000 2.614 60 I HA -0.121 4.071 4.170 0.038 0.000 0.258 60 I C 1.929 178.250 176.117 0.340 0.000 1.189 60 I CA 0.859 62.450 61.300 0.485 0.000 1.462 60 I CB -0.283 37.944 38.000 0.378 0.000 1.092 60 I HN -0.093 nan 8.210 nan 0.000 0.442 61 L N 1.224 122.417 121.223 -0.051 0.000 2.307 61 L HA -0.001 4.362 4.340 0.038 0.000 0.211 61 L C 2.884 179.626 176.870 -0.214 0.000 1.099 61 L CA 0.952 55.578 54.840 -0.357 0.000 0.816 61 L CB -0.523 41.084 42.059 -0.752 0.000 0.952 61 L HN 0.388 nan 8.230 nan 0.000 0.455 62 S N 0.595 116.341 115.700 0.077 0.000 2.383 62 S HA -0.078 4.415 4.470 0.038 0.000 0.229 62 S C -0.783 174.006 174.600 0.314 0.000 1.030 62 S CA 0.808 59.249 58.200 0.402 0.000 1.002 62 S CB -1.786 61.788 63.200 0.623 0.000 0.829 62 S HN 0.259 nan 8.310 nan 0.000 0.467 63 P HA 0.139 nan 4.420 nan 0.000 0.245 63 P C 0.775 178.103 177.300 0.045 0.000 1.212 63 P CA 0.470 63.615 63.100 0.074 0.000 0.774 63 P CB 0.015 31.741 31.700 0.042 0.000 0.999 64 Q N -1.569 118.224 119.800 -0.011 0.000 2.396 64 Q HA 0.155 4.517 4.340 0.038 0.000 0.209 64 Q C 0.591 176.553 176.000 -0.064 0.000 0.906 64 Q CA 0.423 56.246 55.803 0.033 0.000 0.927 64 Q CB -0.304 28.418 28.738 -0.026 0.000 1.069 64 Q HN 0.279 nan 8.270 nan 0.000 0.523 70 K N 0.847 121.198 120.400 -0.081 0.000 2.487 70 K HA 0.180 4.523 4.320 0.038 0.000 0.192 70 K C 1.642 178.189 176.600 -0.089 0.000 1.027 70 K CA 0.324 56.542 56.287 -0.116 0.000 1.054 70 K CB -0.030 32.290 32.500 -0.301 0.000 0.824 70 K HN 0.454 nan 8.250 nan 0.000 0.510 71 V N 0.554 120.457 119.914 -0.019 0.000 2.913 71 V HA -0.175 3.967 4.120 0.038 0.000 0.260 71 V C 0.397 176.334 176.094 -0.262 0.000 1.098 71 V CA 1.226 63.415 62.300 -0.185 0.000 1.121 71 V CB -0.402 31.200 31.823 -0.369 0.000 0.714 71 V HN 0.238 nan 8.190 nan 0.000 0.487 72 Y N -0.473 119.739 120.300 -0.147 0.000 2.928 72 Y HA 0.452 5.025 4.550 0.038 0.000 0.390 72 Y C 0.088 175.939 175.900 -0.081 0.000 1.101 72 Y CA -0.534 57.507 58.100 -0.099 0.000 1.777 72 Y CB 0.344 38.776 38.460 -0.047 0.000 1.720 72 Y HN -0.048 nan 8.280 nan 0.000 0.484 73 V N 1.569 121.509 119.914 0.043 0.000 2.384 73 V HA 0.160 4.303 4.120 0.038 0.000 0.287 73 V C 0.071 176.201 176.094 0.059 0.000 1.020 73 V CA -1.521 60.792 62.300 0.021 0.000 0.850 73 V CB 1.588 33.421 31.823 0.018 0.000 0.987 73 V HN 0.305 nan 8.190 nan 0.000 0.436 74 K N 3.845 124.244 120.400 -0.002 0.000 2.412 74 K HA 0.177 4.520 4.320 0.038 0.000 0.284 74 K C -0.792 175.761 176.600 -0.077 0.000 1.046 74 K CA 0.057 56.363 56.287 0.031 0.000 0.999 74 K CB 0.116 32.638 32.500 0.036 0.000 0.941 74 K HN 0.755 nan 8.250 nan 0.000 0.474 75 H N 4.021 123.102 119.070 0.019 0.000 2.495 75 H HA 0.326 4.904 4.556 0.038 0.000 0.348 75 H C -2.038 173.292 175.328 0.003 0.000 1.113 75 H CA -1.623 54.420 56.048 -0.008 0.000 1.195 75 H CB 1.283 31.015 29.762 -0.049 0.000 1.521 75 H HN 0.603 nan 8.280 nan 0.000 0.509 76 P HA 0.064 nan 4.420 nan 0.000 0.272 76 P C 0.406 177.741 177.300 0.059 0.000 1.230 76 P CA -0.307 62.823 63.100 0.051 0.000 0.788 76 P CB 0.956 32.665 31.700 0.015 0.000 0.949 77 A N 2.168 125.022 122.820 0.057 0.000 2.032 77 A HA -0.206 4.136 4.320 0.038 0.000 0.221 77 A C 1.498 179.103 177.584 0.034 0.000 1.165 77 A CA 2.031 54.095 52.037 0.046 0.000 0.645 77 A CB -1.073 17.952 19.000 0.041 0.000 0.807 77 A HN 0.707 nan 8.150 nan 0.000 0.453 78 D N -0.944 119.484 120.400 0.047 0.000 2.340 78 D HA 0.106 4.769 4.640 0.038 0.000 0.220 78 D C 0.258 176.572 176.300 0.023 0.000 1.039 78 D CA 0.018 54.054 54.000 0.060 0.000 0.866 78 D CB -0.244 40.632 40.800 0.126 0.000 0.913 78 D HN 0.452 nan 8.370 nan 0.000 0.523 79 I N 1.462 122.000 120.570 -0.052 0.000 2.382 79 I HA 0.243 4.436 4.170 0.038 0.000 0.285 79 I C -2.420 173.595 176.117 -0.171 0.000 1.007 79 I CA -2.391 58.803 61.300 -0.176 0.000 1.142 79 I CB 1.856 39.648 38.000 -0.347 0.000 1.289 79 I HN -0.400 nan 8.210 nan 0.000 0.453 80 P HA -0.071 nan 4.420 nan 0.000 0.261 80 P C -0.501 176.630 177.300 -0.282 0.000 1.183 80 P CA 0.097 63.103 63.100 -0.156 0.000 0.761 80 P CB 0.432 32.075 31.700 -0.095 0.000 0.785 81 D N 2.738 122.956 120.400 -0.305 0.000 2.563 81 D HA 0.005 4.667 4.640 0.038 0.000 0.222 81 D C 0.942 177.062 176.300 -0.299 0.000 1.145 81 D CA -0.483 53.194 54.000 -0.539 0.000 1.001 81 D CB -0.455 40.075 40.800 -0.450 0.000 1.049 81 D HN 0.307 nan 8.370 nan 0.000 0.515 82 Y N 3.160 123.236 120.300 -0.373 0.000 2.102 82 Y HA -0.311 4.261 4.550 0.037 0.000 0.280 82 Y C 1.760 177.472 175.900 -0.313 0.000 1.178 82 Y CA 1.984 59.919 58.100 -0.276 0.000 1.146 82 Y CB 0.236 38.548 38.460 -0.245 0.000 0.968 82 Y HN 0.176 nan 8.280 nan 0.000 0.504 83 K N -0.071 120.093 120.400 -0.394 0.000 2.057 83 K HA -0.157 4.186 4.320 0.038 0.000 0.206 83 K C 2.120 178.577 176.600 -0.238 0.000 1.050 83 K CA 1.726 57.627 56.287 -0.643 0.000 0.935 83 K CB -0.153 31.837 32.500 -0.850 0.000 0.715 83 K HN 0.308 nan 8.250 nan 0.000 0.439 84 K N 0.894 121.201 120.400 -0.155 0.000 2.057 84 K HA -0.052 4.290 4.320 0.038 0.000 0.206 84 K C 2.062 178.714 176.600 0.088 0.000 1.050 84 K CA 0.977 57.280 56.287 0.028 0.000 0.935 84 K CB -0.135 32.313 32.500 -0.086 0.000 0.715 84 K HN 0.085 nan 8.250 nan 0.000 0.439 85 L N 1.406 122.590 121.223 -0.066 0.000 2.187 85 L HA -0.190 4.172 4.340 0.038 0.000 0.213 85 L C 2.519 179.325 176.870 -0.106 0.000 1.100 85 L CA 1.296 56.093 54.840 -0.071 0.000 0.765 85 L CB -0.721 41.271 42.059 -0.112 0.000 0.904 85 L HN 0.280 nan 8.230 nan 0.000 0.437 86 S N -0.813 114.752 115.700 -0.225 0.000 2.481 86 S HA -0.049 4.444 4.470 0.038 0.000 0.231 86 S C 0.648 175.076 174.600 -0.288 0.000 0.996 86 S CA 0.011 58.020 58.200 -0.319 0.000 0.942 86 S CB -0.461 62.456 63.200 -0.473 0.000 0.768 86 S HN 0.142 nan 8.310 nan 0.000 0.520 87 F N 2.604 122.573 119.950 0.033 0.000 2.382 87 F HA 0.402 4.951 4.527 0.037 0.000 0.331 87 F C -0.854 174.977 175.800 0.052 0.000 1.121 87 F CA -2.117 55.940 58.000 0.095 0.000 1.183 87 F CB 0.628 39.735 39.000 0.178 0.000 1.207 87 F HN -0.060 nan 8.300 nan 0.000 0.555 88 P HA -0.122 nan 4.420 nan 0.000 0.229 88 P C 1.082 178.508 177.300 0.210 0.000 1.160 88 P CA 1.069 64.352 63.100 0.305 0.000 0.777 88 P CB 0.104 31.904 31.700 0.168 0.000 0.814 89 E N 0.376 120.591 120.200 0.025 0.000 2.047 89 E HA 0.056 4.429 4.350 0.038 0.000 0.191 89 E C 1.034 177.529 176.600 -0.175 0.000 0.987 89 E CA 1.196 57.572 56.400 -0.039 0.000 0.799 89 E CB -0.259 29.408 29.700 -0.055 0.000 0.752 89 E HN 0.214 nan 8.360 nan 0.000 0.449 90 G N -0.713 107.779 108.800 -0.514 0.000 2.428 90 G HA2 -0.060 3.923 3.960 0.038 0.000 0.202 90 G HA3 -0.060 3.923 3.960 0.038 0.000 0.202 90 G C -0.625 174.052 174.900 -0.372 0.000 1.247 90 G CA -0.398 44.121 45.100 -0.968 0.000 1.020 90 G HN 0.449 nan 8.290 nan 0.000 0.529 91 F N -1.491 118.218 119.950 -0.401 0.000 2.711 91 F HA 0.909 5.459 4.527 0.038 0.000 0.313 91 F C -0.684 175.093 175.800 -0.037 0.000 1.141 91 F CA -1.473 56.418 58.000 -0.182 0.000 0.941 91 F CB 1.212 40.118 39.000 -0.157 0.000 1.349 91 F HN 0.628 nan 8.300 nan 0.000 0.464 92 K N 1.617 122.056 120.400 0.064 0.000 2.267 92 K HA 0.493 4.835 4.320 0.038 0.000 0.246 92 K C -1.560 175.177 176.600 0.228 0.000 0.954 92 K CA -0.752 55.496 56.287 -0.065 0.000 0.824 92 K CB 2.431 34.892 32.500 -0.065 0.000 1.167 92 K HN 0.820 nan 8.250 nan 0.000 0.431 93 W N 1.159 122.446 121.300 -0.022 0.000 2.950 93 W HA 0.564 5.246 4.660 0.037 0.000 0.340 93 W C -1.026 175.426 176.519 -0.113 0.000 1.139 93 W CA -0.660 56.691 57.345 0.010 0.000 1.188 93 W CB 0.958 30.512 29.460 0.158 0.000 1.426 93 W HN 0.523 nan 8.180 nan 0.000 0.531 94 E N 1.522 121.802 120.200 0.133 0.000 2.369 94 E HA 0.653 5.025 4.350 0.038 0.000 0.270 94 E C -1.378 175.263 176.600 0.068 0.000 0.909 94 E CA -1.219 55.170 56.400 -0.018 0.000 0.775 94 E CB 3.725 33.365 29.700 -0.099 0.000 1.270 94 E HN 0.432 nan 8.360 nan 0.000 0.445 95 R N 0.707 121.202 120.500 -0.008 0.000 2.594 95 R HA 0.388 4.750 4.340 0.038 0.000 0.265 95 R C -1.788 174.416 176.300 -0.160 0.000 1.070 95 R CA -0.619 55.444 56.100 -0.062 0.000 0.909 95 R CB 1.714 32.042 30.300 0.047 0.000 1.243 95 R HN 0.373 nan 8.270 nan 0.000 0.455 96 V N 1.311 121.110 119.914 -0.193 0.000 2.459 96 V HA 0.642 4.785 4.120 0.038 0.000 0.295 96 V C -0.332 175.581 176.094 -0.301 0.000 1.029 96 V CA -0.810 61.364 62.300 -0.211 0.000 0.874 96 V CB 1.717 33.451 31.823 -0.149 0.000 0.985 96 V HN 0.743 nan 8.190 nan 0.000 0.438 97 M N 4.688 124.093 119.600 -0.324 0.000 2.167 97 M HA 0.514 5.017 4.480 0.038 0.000 0.333 97 M C -0.825 175.329 176.300 -0.244 0.000 1.030 97 M CA -0.341 54.701 55.300 -0.430 0.000 0.963 97 M CB 1.653 33.923 32.600 -0.551 0.000 1.589 97 M HN 0.694 nan 8.290 nan 0.000 0.431 98 N N 3.686 122.241 118.700 -0.241 0.000 2.501 98 N HA 0.408 5.171 4.740 0.038 0.000 0.245 98 N C -1.355 174.064 175.510 -0.152 0.000 0.974 98 N CA -0.054 52.931 53.050 -0.108 0.000 0.941 98 N CB 0.867 39.311 38.487 -0.073 0.000 1.122 98 N HN 0.384 nan 8.380 nan 0.000 0.507 99 F N 0.761 120.683 119.950 -0.047 0.000 2.375 99 F HA 0.152 4.706 4.527 0.044 0.000 0.333 99 F C 2.099 177.872 175.800 -0.045 0.000 1.104 99 F CA -0.759 57.205 58.000 -0.059 0.000 1.149 99 F CB 1.126 40.157 39.000 0.051 0.000 1.190 99 F HN 0.467 nan 8.300 nan 0.000 0.533 100 E N -0.199 120.058 120.200 0.095 0.000 2.268 100 E HA -0.178 4.195 4.350 0.038 0.000 0.195 100 E C 0.476 177.182 176.600 0.178 0.000 0.995 100 E CA 1.331 57.798 56.400 0.112 0.000 0.836 100 E CB -0.349 29.403 29.700 0.088 0.000 0.763 100 E HN 0.661 nan 8.360 nan 0.000 0.491 101 D N -0.329 120.246 120.400 0.291 0.000 2.358 101 D HA 0.130 4.793 4.640 0.038 0.000 0.224 101 D C 1.233 177.603 176.300 0.117 0.000 1.123 101 D CA 0.343 54.477 54.000 0.224 0.000 0.833 101 D CB 0.560 41.532 40.800 0.286 0.000 0.946 101 D HN 0.337 nan 8.370 nan 0.000 0.505 102 G N -0.781 108.067 108.800 0.080 0.000 2.213 102 G HA2 -0.155 3.827 3.960 0.038 0.000 0.226 102 G HA3 -0.155 3.827 3.960 0.038 0.000 0.226 102 G C 0.711 175.519 174.900 -0.152 0.000 0.992 102 G CA -0.158 44.931 45.100 -0.019 0.000 0.632 102 G HN 0.755 nan 8.290 nan 0.000 0.511 103 G N -0.486 108.142 108.800 -0.287 0.000 2.491 103 G HA2 0.552 4.535 3.960 0.038 0.000 0.238 103 G HA3 0.552 4.535 3.960 0.038 0.000 0.238 103 G C -0.263 174.397 174.900 -0.399 0.000 1.277 103 G CA 0.713 45.217 45.100 -0.994 0.000 0.851 103 G HN 1.163 nan 8.290 nan 0.000 0.573 104 V N 1.930 121.579 119.914 -0.442 0.000 2.733 104 V HA 0.441 4.584 4.120 0.038 0.000 0.306 104 V C -0.376 175.662 176.094 -0.093 0.000 1.084 104 V CA -0.683 61.550 62.300 -0.113 0.000 0.905 104 V CB 1.969 33.719 31.823 -0.122 0.000 1.010 104 V HN 0.609 nan 8.190 nan 0.000 0.424 105 V N 3.386 123.288 119.914 -0.020 0.000 2.604 105 V HA 0.749 4.892 4.120 0.038 0.000 0.305 105 V C 0.167 176.095 176.094 -0.276 0.000 1.043 105 V CA -0.384 61.796 62.300 -0.200 0.000 0.888 105 V CB 2.460 34.135 31.823 -0.247 0.000 0.995 105 V HN 1.045 nan 8.190 nan 0.000 0.429 106 T N 1.513 115.871 114.554 -0.326 0.000 2.912 106 T HA 0.883 5.256 4.350 0.038 0.000 0.288 106 T C -0.863 173.628 174.700 -0.348 0.000 1.030 106 T CA -0.724 61.205 62.100 -0.285 0.000 1.020 106 T CB 1.889 70.639 68.868 -0.196 0.000 1.056 106 T HN 0.407 nan 8.240 nan 0.000 0.480 107 V N 1.097 120.850 119.914 -0.268 0.000 2.841 107 V HA 0.793 4.936 4.120 0.038 0.000 0.310 107 V C -0.186 175.720 176.094 -0.313 0.000 1.090 107 V CA -0.797 61.348 62.300 -0.259 0.000 0.930 107 V CB 2.053 33.785 31.823 -0.151 0.000 1.014 107 V HN 1.195 nan 8.190 nan 0.000 0.425 108 T N 3.271 117.597 114.554 -0.380 0.000 2.916 108 T HA 0.573 4.946 4.350 0.038 0.000 0.298 108 T C -1.430 172.919 174.700 -0.586 0.000 1.031 108 T CA -0.345 61.496 62.100 -0.431 0.000 0.993 108 T CB 1.686 70.397 68.868 -0.263 0.000 1.045 108 T HN 0.752 nan 8.240 nan 0.000 0.454 109 Q N 3.145 122.472 119.800 -0.789 0.000 2.345 109 Q HA 0.338 4.701 4.340 0.038 0.000 0.275 109 Q C -2.062 173.571 176.000 -0.612 0.000 1.063 109 Q CA -0.578 54.690 55.803 -0.891 0.000 0.819 109 Q CB 2.480 30.097 28.738 -1.868 0.000 1.356 109 Q HN 0.819 nan 8.270 nan 0.000 0.418 110 D N 1.339 121.510 120.400 -0.383 0.000 2.505 110 D HA 0.429 5.092 4.640 0.038 0.000 0.249 110 D C -1.319 174.875 176.300 -0.176 0.000 1.082 110 D CA -0.157 53.688 54.000 -0.258 0.000 0.839 110 D CB 1.654 42.370 40.800 -0.139 0.000 1.317 110 D HN 0.354 nan 8.370 nan 0.000 0.497 111 S N 1.637 117.186 115.700 -0.253 0.000 2.530 111 S HA 0.549 5.042 4.470 0.038 0.000 0.322 111 S C -0.566 174.107 174.600 0.121 0.000 1.085 111 S CA -0.573 57.600 58.200 -0.045 0.000 1.096 111 S CB 1.571 64.468 63.200 -0.506 0.000 0.988 111 S HN 0.401 nan 8.310 nan 0.000 0.466 112 S N 1.898 117.805 115.700 0.346 0.000 2.811 112 S HA 0.780 5.273 4.470 0.038 0.000 0.311 112 S C -1.518 173.428 174.600 0.577 0.000 1.152 112 S CA -0.740 57.687 58.200 0.378 0.000 0.864 112 S CB 1.320 64.633 63.200 0.187 0.000 1.226 112 S HN 0.515 nan 8.310 nan 0.000 0.541 113 L N 2.018 123.497 121.223 0.427 0.000 2.438 113 L HA 0.566 4.929 4.340 0.038 0.000 0.270 113 L C -1.262 175.681 176.870 0.121 0.000 0.972 113 L CA -0.019 54.982 54.840 0.268 0.000 0.831 113 L CB 1.690 43.934 42.059 0.307 0.000 1.273 113 L HN 0.767 nan 8.230 nan 0.000 0.405 114 Q N 4.181 124.006 119.800 0.042 0.000 2.294 114 Q HA 0.340 4.703 4.340 0.038 0.000 0.264 114 Q C -1.085 174.907 176.000 -0.014 0.000 0.992 114 Q CA -0.402 55.417 55.803 0.028 0.000 0.747 114 Q CB 1.104 29.868 28.738 0.043 0.000 1.262 114 Q HN 0.764 nan 8.270 nan 0.000 0.452 115 D N 3.642 124.033 120.400 -0.014 0.000 2.689 115 D HA -0.220 4.443 4.640 0.038 0.000 0.237 115 D C 0.668 176.932 176.300 -0.060 0.000 1.148 115 D CA 1.702 55.686 54.000 -0.026 0.000 0.656 115 D CB -1.166 39.627 40.800 -0.011 0.000 1.050 115 D HN 1.136 nan 8.370 nan 0.000 0.426 116 G N -1.114 107.622 108.800 -0.106 0.000 2.179 116 G HA2 -0.344 3.639 3.960 0.038 0.000 0.260 116 G HA3 -0.344 3.639 3.960 0.038 0.000 0.260 116 G C 0.440 175.173 174.900 -0.278 0.000 0.977 116 G CA 0.417 45.408 45.100 -0.182 0.000 0.641 116 G HN 0.829 nan 8.290 nan 0.000 0.533 117 C N 1.052 120.216 119.300 -0.227 0.000 2.379 117 C HA 0.800 5.282 4.460 0.038 0.000 0.323 117 C C 0.569 175.442 174.990 -0.195 0.000 1.262 117 C CA -1.638 57.253 59.018 -0.213 0.000 1.581 117 C CB -0.470 27.221 27.740 -0.081 0.000 2.221 117 C HN 0.295 nan 8.230 nan 0.000 0.497 118 F N 5.709 125.621 119.950 -0.063 0.000 2.459 118 F HA 0.497 5.047 4.527 0.038 0.000 0.346 118 F C 0.762 176.492 175.800 -0.117 0.000 1.128 118 F CA -0.181 57.765 58.000 -0.090 0.000 1.268 118 F CB 0.422 39.309 39.000 -0.188 0.000 1.161 118 F HN 0.266 nan 8.300 nan 0.000 0.583 119 I N 3.692 124.382 120.570 0.200 0.000 2.439 119 I HA 0.213 4.406 4.170 0.038 0.000 0.285 119 I C -1.105 175.182 176.117 0.285 0.000 1.021 119 I CA -0.957 60.434 61.300 0.151 0.000 1.091 119 I CB 1.042 39.131 38.000 0.149 0.000 1.242 119 I HN 0.351 nan 8.210 nan 0.000 0.439 120 Y N 4.844 125.255 120.300 0.185 0.000 2.352 120 Y HA 0.529 5.101 4.550 0.037 0.000 0.339 120 Y C 0.157 176.109 175.900 0.087 0.000 0.992 120 Y CA -1.614 56.550 58.100 0.107 0.000 1.100 120 Y CB 1.726 40.265 38.460 0.131 0.000 1.192 120 Y HN 0.352 nan 8.280 nan 0.000 0.458 121 K N 2.837 123.331 120.400 0.158 0.000 2.426 121 K HA 0.739 5.082 4.320 0.038 0.000 0.254 121 K C -1.514 175.055 176.600 -0.051 0.000 0.936 121 K CA -0.767 55.559 56.287 0.065 0.000 0.801 121 K CB 2.552 35.066 32.500 0.023 0.000 1.139 121 K HN 0.309 nan 8.250 nan 0.000 0.424 122 V N 2.404 122.300 119.914 -0.029 0.000 2.656 122 V HA 0.447 4.590 4.120 0.038 0.000 0.307 122 V C -0.620 175.423 176.094 -0.087 0.000 1.051 122 V CA -1.017 61.206 62.300 -0.127 0.000 0.893 122 V CB 1.877 33.659 31.823 -0.068 0.000 0.999 122 V HN 0.661 nan 8.190 nan 0.000 0.426 123 K N 3.358 123.680 120.400 -0.131 0.000 2.324 123 K HA 0.699 5.041 4.320 0.038 0.000 0.253 123 K C -1.693 174.896 176.600 -0.018 0.000 0.932 123 K CA -0.558 55.685 56.287 -0.074 0.000 0.799 123 K CB 2.707 35.147 32.500 -0.100 0.000 1.154 123 K HN 0.579 nan 8.250 nan 0.000 0.425 124 F N 3.756 123.606 119.950 -0.167 0.000 2.573 124 F HA 0.516 5.063 4.527 0.033 0.000 0.316 124 F C -1.547 174.189 175.800 -0.107 0.000 1.148 124 F CA -0.731 57.194 58.000 -0.125 0.000 0.940 124 F CB 1.006 39.953 39.000 -0.087 0.000 1.214 124 F HN 0.362 nan 8.300 nan 0.000 0.448 125 I N 5.345 125.784 120.570 -0.218 0.000 2.468 125 I HA 0.544 4.737 4.170 0.038 0.000 0.285 125 I C -0.132 175.850 176.117 -0.224 0.000 1.039 125 I CA -0.765 60.473 61.300 -0.104 0.000 1.074 125 I CB 1.972 39.917 38.000 -0.091 0.000 1.228 125 I HN 0.786 nan 8.210 nan 0.000 0.436 126 G N 5.724 114.521 108.800 -0.006 0.000 2.470 126 G HA2 0.707 4.690 3.960 0.038 0.000 0.320 126 G HA3 0.707 4.690 3.960 0.038 0.000 0.320 126 G C -0.913 174.093 174.900 0.177 0.000 1.245 126 G CA -0.532 44.643 45.100 0.126 0.000 0.935 126 G HN 0.507 nan 8.290 nan 0.000 0.476 127 V N 0.266 120.202 119.914 0.037 0.000 3.114 127 V HA 0.797 4.940 4.120 0.038 0.000 0.308 127 V C 0.291 176.252 176.094 -0.223 0.000 1.168 127 V CA -0.967 61.321 62.300 -0.021 0.000 1.015 127 V CB 1.809 33.604 31.823 -0.046 0.000 1.050 127 V HN 0.902 nan 8.190 nan 0.000 0.433 128 N N -0.020 118.609 118.700 -0.118 0.000 2.829 128 N HA -0.182 4.581 4.740 0.038 0.000 0.250 128 N C -0.809 174.549 175.510 -0.254 0.000 1.090 128 N CA 0.968 53.918 53.050 -0.166 0.000 0.781 128 N CB -1.648 36.730 38.487 -0.182 0.000 1.124 128 N HN 0.772 nan 8.380 nan 0.000 0.559 129 F N 1.145 121.064 119.950 -0.053 0.000 2.467 129 F HA 0.324 4.869 4.527 0.031 0.000 0.362 129 F C -1.239 174.539 175.800 -0.038 0.000 1.090 129 F CA -1.540 56.419 58.000 -0.068 0.000 1.202 129 F CB 0.269 39.192 39.000 -0.127 0.000 1.113 129 F HN -0.043 nan 8.300 nan 0.000 0.541 130 P HA -0.018 nan 4.420 nan 0.000 0.265 130 P C 0.582 177.922 177.300 0.068 0.000 1.193 130 P CA 0.161 63.306 63.100 0.075 0.000 0.765 130 P CB 0.721 32.454 31.700 0.055 0.000 0.823 131 S N 1.290 117.017 115.700 0.046 0.000 2.419 131 S HA -0.167 4.326 4.470 0.038 0.000 0.233 131 S C 1.062 175.665 174.600 0.005 0.000 1.016 131 S CA 1.339 59.557 58.200 0.030 0.000 0.974 131 S CB -0.692 62.524 63.200 0.027 0.000 0.786 131 S HN 0.559 nan 8.310 nan 0.000 0.492 132 D N 0.973 121.373 120.400 0.000 0.000 2.363 132 D HA 0.279 4.942 4.640 0.038 0.000 0.214 132 D C 0.840 177.116 176.300 -0.040 0.000 1.093 132 D CA -0.011 53.978 54.000 -0.019 0.000 0.837 132 D CB -0.508 40.285 40.800 -0.012 0.000 0.948 132 D HN 0.425 nan 8.370 nan 0.000 0.507 133 G N 1.336 110.112 108.800 -0.041 0.000 2.580 133 G HA2 0.341 4.324 3.960 0.038 0.000 0.278 133 G HA3 0.341 4.324 3.960 0.038 0.000 0.278 133 G C -1.483 173.310 174.900 -0.179 0.000 1.212 133 G CA -1.144 43.900 45.100 -0.092 0.000 0.939 133 G HN -0.122 nan 8.290 nan 0.000 0.513 134 P HA -0.066 nan 4.420 nan 0.000 0.220 134 P C 1.889 179.006 177.300 -0.305 0.000 1.148 134 P CA 0.429 63.308 63.100 -0.367 0.000 0.803 134 P CB 0.144 31.481 31.700 -0.605 0.000 0.782 135 V N -0.032 119.693 119.914 -0.316 0.000 2.255 135 V HA -0.182 3.960 4.120 0.038 0.000 0.243 135 V C 2.552 178.525 176.094 -0.201 0.000 1.038 135 V CA 1.715 63.847 62.300 -0.280 0.000 1.008 135 V CB -1.096 30.416 31.823 -0.520 0.000 0.645 135 V HN 0.020 nan 8.190 nan 0.000 0.449 136 M N -0.516 118.987 119.600 -0.161 0.000 2.374 136 M HA -0.045 4.458 4.480 0.038 0.000 0.264 136 M C 1.815 178.065 176.300 -0.084 0.000 1.067 136 M CA 1.245 56.495 55.300 -0.083 0.000 1.103 136 M CB -0.952 31.627 32.600 -0.036 0.000 1.402 136 M HN 0.338 nan 8.290 nan 0.000 0.444 137 Q N 0.452 120.188 119.800 -0.106 0.000 2.319 137 Q HA 0.130 4.493 4.340 0.038 0.000 0.202 137 Q C -0.099 175.829 176.000 -0.119 0.000 0.896 137 Q CA 0.031 55.775 55.803 -0.100 0.000 0.942 137 Q CB 0.309 28.993 28.738 -0.090 0.000 1.083 137 Q HN 0.461 nan 8.270 nan 0.000 0.510 138 K N 0.923 121.236 120.400 -0.144 0.000 3.244 138 K HA -0.151 4.192 4.320 0.038 0.000 0.270 138 K C 0.162 176.670 176.600 -0.154 0.000 1.016 138 K CA 0.260 56.445 56.287 -0.169 0.000 0.754 138 K CB -0.538 31.849 32.500 -0.189 0.000 1.326 138 K HN -0.026 nan 8.250 nan 0.000 0.465 139 K N -0.029 120.280 120.400 -0.153 0.000 2.372 139 K HA 0.032 4.375 4.320 0.038 0.000 0.200 139 K C 0.764 177.288 176.600 -0.126 0.000 1.022 139 K CA 0.505 56.714 56.287 -0.131 0.000 1.125 139 K CB 0.693 33.114 32.500 -0.132 0.000 0.855 139 K HN 0.565 nan 8.250 nan 0.000 0.524 140 T N -1.925 112.546 114.554 -0.138 0.000 2.928 140 T HA 0.554 4.927 4.350 0.038 0.000 0.284 140 T C 0.629 175.263 174.700 -0.110 0.000 1.008 140 T CA -0.672 61.356 62.100 -0.120 0.000 1.057 140 T CB 1.340 70.130 68.868 -0.130 0.000 1.018 140 T HN -0.030 nan 8.240 nan 0.000 0.493 141 M N 1.728 121.276 119.600 -0.087 0.000 3.114 141 M HA 0.428 4.930 4.480 0.038 0.000 0.386 141 M C 0.590 176.879 176.300 -0.017 0.000 1.417 141 M CA -0.397 54.877 55.300 -0.043 0.000 0.785 141 M CB 0.622 33.207 32.600 -0.026 0.000 1.413 141 M HN 1.270 nan 8.290 nan 0.000 0.498 142 G N 0.221 108.983 108.800 -0.064 0.000 2.707 142 G HA2 -0.163 3.819 3.960 0.038 0.000 0.686 142 G HA3 -0.163 3.819 3.960 0.038 0.000 0.686 142 G C -1.481 173.386 174.900 -0.055 0.000 1.315 142 G CA -1.144 43.949 45.100 -0.011 0.000 0.832 142 G HN 0.468 nan 8.290 nan 0.000 0.573 143 W N 0.818 122.210 121.300 0.152 0.000 2.313 143 W HA 0.571 5.253 4.660 0.037 0.000 0.328 143 W C 0.913 177.495 176.519 0.105 0.000 1.197 143 W CA -0.557 56.862 57.345 0.124 0.000 1.235 143 W CB 0.783 30.295 29.460 0.086 0.000 1.158 143 W HN 0.497 nan 8.180 nan 0.000 0.578 144 E N 2.552 122.967 120.200 0.359 0.000 2.404 144 E HA 0.080 4.453 4.350 0.038 0.000 0.261 144 E C -1.948 174.757 176.600 0.176 0.000 1.074 144 E CA -1.467 55.071 56.400 0.231 0.000 0.917 144 E CB -0.317 29.481 29.700 0.164 0.000 0.965 144 E HN 0.001 nan 8.360 nan 0.000 0.433 145 P HA -0.031 nan 4.420 nan 0.000 0.268 145 P C -0.499 176.794 177.300 -0.013 0.000 1.208 145 P CA 0.240 63.367 63.100 0.044 0.000 0.777 145 P CB 0.585 32.307 31.700 0.037 0.000 0.875 146 S N 0.001 115.655 115.700 -0.076 0.000 2.704 146 S HA 0.790 5.283 4.470 0.038 0.000 0.296 146 S C -0.977 173.549 174.600 -0.123 0.000 1.138 146 S CA -0.608 57.517 58.200 -0.124 0.000 0.875 146 S CB 1.405 64.462 63.200 -0.239 0.000 1.151 146 S HN 0.269 nan 8.310 nan 0.000 0.500 147 T N 1.198 115.683 114.554 -0.116 0.000 2.949 147 T HA 0.445 4.817 4.350 0.038 0.000 0.300 147 T C -1.182 173.480 174.700 -0.063 0.000 0.988 147 T CA -0.485 61.565 62.100 -0.082 0.000 0.993 147 T CB 1.351 70.175 68.868 -0.073 0.000 0.984 147 T HN 0.742 nan 8.240 nan 0.000 0.442 148 E N 2.506 122.644 120.200 -0.103 0.000 2.266 148 E HA 0.390 4.763 4.350 0.038 0.000 0.277 148 E C -0.273 176.214 176.600 -0.188 0.000 1.018 148 E CA -0.940 55.365 56.400 -0.158 0.000 0.840 148 E CB 0.820 30.386 29.700 -0.223 0.000 1.082 148 E HN 0.266 nan 8.360 nan 0.000 0.395 149 R N 5.069 125.419 120.500 -0.250 0.000 2.229 149 R HA 0.303 4.666 4.340 0.038 0.000 0.332 149 R C -1.532 174.459 176.300 -0.514 0.000 0.989 149 R CA -0.525 55.238 56.100 -0.561 0.000 0.842 149 R CB -0.050 30.060 30.300 -0.317 0.000 1.119 149 R HN 0.471 nan 8.270 nan 0.000 0.456 150 L N 5.766 126.547 121.223 -0.737 0.000 2.330 150 L HA 0.626 4.988 4.340 0.038 0.000 0.271 150 L C -0.779 175.868 176.870 -0.372 0.000 1.013 150 L CA -0.859 53.654 54.840 -0.545 0.000 0.816 150 L CB 1.447 43.099 42.059 -0.679 0.000 1.287 150 L HN 0.613 nan 8.230 nan 0.000 0.435 151 Y N -0.222 119.926 120.300 -0.254 0.000 2.604 151 Y HA 0.728 5.301 4.550 0.038 0.000 0.331 151 Y C -3.152 172.713 175.900 -0.058 0.000 1.158 151 Y CA -2.689 55.348 58.100 -0.104 0.000 1.056 151 Y CB 0.810 39.246 38.460 -0.039 0.000 1.330 151 Y HN 0.321 nan 8.280 nan 0.000 0.457 152 P HA 0.451 nan 4.420 nan 0.000 0.284 152 P C -1.236 176.098 177.300 0.056 0.000 1.253 152 P CA -0.276 62.783 63.100 -0.068 0.000 0.800 152 P CB 2.164 33.850 31.700 -0.024 0.000 0.961 153 R N 1.880 122.366 120.500 -0.024 0.000 2.561 153 R HA 0.259 4.622 4.340 0.038 0.000 0.266 153 R C -0.982 175.319 176.300 0.002 0.000 1.091 153 R CA -0.298 55.835 56.100 0.056 0.000 0.927 153 R CB 0.736 31.132 30.300 0.161 0.000 1.240 153 R HN 0.330 nan 8.270 nan 0.000 0.449 154 D N 2.470 122.880 120.400 0.018 0.000 2.945 154 D HA -0.150 4.513 4.640 0.038 0.000 0.225 154 D C 0.729 177.030 176.300 0.003 0.000 1.158 154 D CA 2.406 56.411 54.000 0.009 0.000 0.805 154 D CB -0.833 39.970 40.800 0.005 0.000 1.098 154 D HN 1.060 nan 8.370 nan 0.000 0.426 155 G N -2.147 106.652 108.800 -0.002 0.000 2.168 155 G HA2 -0.175 3.808 3.960 0.038 0.000 0.263 155 G HA3 -0.175 3.808 3.960 0.038 0.000 0.263 155 G C 0.530 175.427 174.900 -0.004 0.000 0.977 155 G CA 1.202 46.306 45.100 0.006 0.000 0.659 155 G HN 1.413 nan 8.290 nan 0.000 0.533 156 V N -3.290 116.584 119.914 -0.066 0.000 3.164 156 V HA 0.934 5.077 4.120 0.038 0.000 0.313 156 V C -0.054 175.844 176.094 -0.327 0.000 1.188 156 V CA -1.391 60.830 62.300 -0.132 0.000 1.058 156 V CB 2.021 33.839 31.823 -0.008 0.000 1.110 156 V HN 0.816 nan 8.190 nan 0.000 0.453 157 L N 1.589 122.552 121.223 -0.433 0.000 2.307 157 L HA 0.701 5.064 4.340 0.038 0.000 0.284 157 L C -0.218 176.521 176.870 -0.219 0.000 1.023 157 L CA -0.004 54.594 54.840 -0.403 0.000 0.810 157 L CB 1.029 42.767 42.059 -0.535 0.000 1.231 157 L HN 0.865 nan 8.230 nan 0.000 0.423 158 K N 3.290 123.410 120.400 -0.467 0.000 2.385 158 K HA 0.902 5.245 4.320 0.038 0.000 0.248 158 K C -0.807 175.460 176.600 -0.555 0.000 0.955 158 K CA -1.001 54.964 56.287 -0.537 0.000 0.816 158 K CB 2.232 34.315 32.500 -0.696 0.000 1.250 158 K HN 0.780 nan 8.250 nan 0.000 0.434 159 G N 1.257 109.884 108.800 -0.288 0.000 2.733 159 G HA2 0.526 4.509 3.960 0.038 0.000 0.297 159 G HA3 0.526 4.509 3.960 0.038 0.000 0.297 159 G C -1.598 173.242 174.900 -0.101 0.000 1.422 159 G CA -0.472 44.524 45.100 -0.173 0.000 0.942 159 G HN 0.423 nan 8.290 nan 0.000 0.510 160 E N -0.494 119.652 120.200 -0.089 0.000 2.369 160 E HA 0.756 5.128 4.350 0.038 0.000 0.270 160 E C -0.648 175.852 176.600 -0.167 0.000 0.909 160 E CA -0.608 55.728 56.400 -0.107 0.000 0.775 160 E CB 2.842 32.481 29.700 -0.101 0.000 1.270 160 E HN 0.529 nan 8.360 nan 0.000 0.445 161 I N 0.459 120.901 120.570 -0.213 0.000 2.692 161 I HA 0.327 4.520 4.170 0.038 0.000 0.293 161 I C -1.000 174.923 176.117 -0.324 0.000 1.200 161 I CA -0.879 60.263 61.300 -0.262 0.000 1.036 161 I CB 1.976 39.762 38.000 -0.357 0.000 1.258 161 I HN 0.456 nan 8.210 nan 0.000 0.421 162 H N 4.827 123.833 119.070 -0.107 0.000 2.690 162 H HA 0.397 4.975 4.556 0.037 0.000 0.289 162 H C -0.663 174.588 175.328 -0.129 0.000 1.089 162 H CA -0.265 55.729 56.048 -0.090 0.000 1.299 162 H CB 0.861 30.588 29.762 -0.058 0.000 1.405 162 H HN 0.350 nan 8.280 nan 0.000 0.463 163 K N 1.712 122.086 120.400 -0.044 0.000 2.211 163 K HA 0.866 5.208 4.320 0.038 0.000 0.237 163 K C -0.872 175.826 176.600 0.163 0.000 1.002 163 K CA -1.165 55.093 56.287 -0.048 0.000 0.885 163 K CB 1.999 34.258 32.500 -0.402 0.000 1.136 163 K HN 0.545 nan 8.250 nan 0.000 0.448 164 A N 1.545 124.562 122.820 0.328 0.000 2.488 164 A HA 0.454 4.797 4.320 0.038 0.000 0.295 164 A C -1.469 176.316 177.584 0.336 0.000 1.045 164 A CA -0.718 51.487 52.037 0.281 0.000 0.703 164 A CB 0.711 19.783 19.000 0.120 0.000 1.271 164 A HN 0.560 nan 8.150 nan 0.000 0.400 165 L N 2.327 123.630 121.223 0.133 0.000 2.312 165 L HA 0.382 4.745 4.340 0.038 0.000 0.281 165 L C 0.371 177.304 176.870 0.105 0.000 1.070 165 L CA -0.488 54.306 54.840 -0.077 0.000 0.805 165 L CB 1.486 43.424 42.059 -0.202 0.000 1.174 165 L HN 0.697 nan 8.230 nan 0.000 0.434 166 K N 3.722 124.143 120.400 0.035 0.000 2.326 166 K HA 0.407 4.750 4.320 0.038 0.000 0.275 166 K C -0.813 175.742 176.600 -0.075 0.000 1.018 166 K CA -0.274 55.975 56.287 -0.064 0.000 0.962 166 K CB 0.800 33.271 32.500 -0.047 0.000 0.953 166 K HN 0.410 nan 8.250 nan 0.000 0.475 167 L N 3.394 124.552 121.223 -0.109 0.000 2.322 167 L HA 0.204 4.566 4.340 0.038 0.000 0.279 167 L C 1.359 178.183 176.870 -0.076 0.000 1.036 167 L CA -0.473 54.321 54.840 -0.077 0.000 0.807 167 L CB 1.315 43.339 42.059 -0.057 0.000 1.226 167 L HN 0.611 nan 8.230 nan 0.000 0.433 168 K N 0.767 121.127 120.400 -0.066 0.000 2.089 168 K HA -0.178 4.165 4.320 0.038 0.000 0.210 168 K C 0.387 176.960 176.600 -0.045 0.000 1.048 168 K CA 1.564 57.820 56.287 -0.052 0.000 0.926 168 K CB 0.041 32.510 32.500 -0.051 0.000 0.714 168 K HN 0.603 nan 8.250 nan 0.000 0.448 169 D N -0.270 120.103 120.400 -0.046 0.000 2.325 169 D HA 0.136 4.799 4.640 0.038 0.000 0.225 169 D C 0.441 176.719 176.300 -0.037 0.000 1.096 169 D CA 0.478 54.456 54.000 -0.036 0.000 0.844 169 D CB 0.442 41.224 40.800 -0.031 0.000 0.925 169 D HN 0.356 nan 8.370 nan 0.000 0.513 170 G N -0.618 108.149 108.800 -0.055 0.000 2.663 170 G HA2 0.391 4.373 3.960 0.038 0.000 0.686 170 G HA3 0.391 4.373 3.960 0.038 0.000 0.686 170 G C 0.315 175.163 174.900 -0.087 0.000 1.246 170 G CA -0.514 44.544 45.100 -0.070 0.000 0.795 170 G HN 0.768 nan 8.290 nan 0.000 0.627 171 G N 0.019 108.736 108.800 -0.138 0.000 2.681 171 G HA2 0.324 4.307 3.960 0.038 0.000 0.220 171 G HA3 0.324 4.307 3.960 0.038 0.000 0.220 171 G C -0.409 174.310 174.900 -0.301 0.000 1.353 171 G CA 0.795 45.820 45.100 -0.124 0.000 0.872 171 G HN 2.139 nan 8.290 nan 0.000 0.557 172 H N -1.880 117.240 119.070 0.084 0.000 2.821 172 H HA 0.596 5.175 4.556 0.038 0.000 0.373 172 H C -1.151 174.291 175.328 0.190 0.000 1.165 172 H CA -0.411 55.705 56.048 0.114 0.000 1.154 172 H CB 1.946 31.763 29.762 0.091 0.000 1.765 172 H HN 0.733 nan 8.280 nan 0.000 0.549 173 Y N 3.083 123.493 120.300 0.183 0.000 2.345 173 Y HA 0.405 4.978 4.550 0.038 0.000 0.331 173 Y C -1.545 174.480 175.900 0.208 0.000 0.959 173 Y CA -1.053 57.145 58.100 0.165 0.000 1.204 173 Y CB 0.361 38.896 38.460 0.125 0.000 1.135 173 Y HN 0.475 nan 8.280 nan 0.000 0.477 174 L N 6.790 127.984 121.223 -0.049 0.000 2.350 174 L HA 0.719 5.081 4.340 0.038 0.000 0.275 174 L C -0.798 175.957 176.870 -0.191 0.000 1.099 174 L CA -1.101 53.707 54.840 -0.053 0.000 0.808 174 L CB 1.215 43.284 42.059 0.017 0.000 1.149 174 L HN 0.368 nan 8.230 nan 0.000 0.442 175 V N 1.470 121.338 119.914 -0.077 0.000 2.733 175 V HA 0.288 4.431 4.120 0.038 0.000 0.306 175 V C -0.493 175.596 176.094 -0.009 0.000 1.084 175 V CA -0.727 61.464 62.300 -0.181 0.000 0.905 175 V CB 1.945 33.645 31.823 -0.203 0.000 1.010 175 V HN 0.760 nan 8.190 nan 0.000 0.424 176 E N 3.169 123.345 120.200 -0.040 0.000 2.174 176 E HA 0.532 4.904 4.350 0.038 0.000 0.282 176 E C -1.703 174.943 176.600 0.078 0.000 0.992 176 E CA -0.533 55.868 56.400 0.001 0.000 0.803 176 E CB 0.993 30.671 29.700 -0.036 0.000 1.090 176 E HN 0.471 nan 8.360 nan 0.000 0.396 177 F N 3.118 122.914 119.950 -0.257 0.000 2.421 177 F HA 0.401 4.951 4.527 0.039 0.000 0.337 177 F C 0.137 175.808 175.800 -0.215 0.000 1.105 177 F CA -0.802 57.054 58.000 -0.240 0.000 1.049 177 F CB 1.498 40.343 39.000 -0.259 0.000 1.139 177 F HN 0.249 nan 8.300 nan 0.000 0.479 178 K N 2.427 122.791 120.400 -0.060 0.000 2.463 178 K HA 0.631 4.973 4.320 0.038 0.000 0.255 178 K C -1.016 175.499 176.600 -0.142 0.000 0.942 178 K CA -0.602 55.630 56.287 -0.091 0.000 0.814 178 K CB 2.109 34.555 32.500 -0.089 0.000 1.122 178 K HN 0.512 nan 8.250 nan 0.000 0.425 179 S N 2.173 117.755 115.700 -0.197 0.000 2.600 179 S HA 0.643 5.136 4.470 0.038 0.000 0.300 179 S C -0.687 173.604 174.600 -0.514 0.000 1.087 179 S CA -0.811 57.170 58.200 -0.365 0.000 0.965 179 S CB 1.111 63.999 63.200 -0.520 0.000 1.089 179 S HN 0.388 nan 8.310 nan 0.000 0.496 180 I N 1.850 122.085 120.570 -0.558 0.000 2.499 180 I HA 0.389 4.582 4.170 0.038 0.000 0.288 180 I C -1.662 174.206 176.117 -0.415 0.000 1.048 180 I CA -0.418 60.629 61.300 -0.422 0.000 1.062 180 I CB 1.199 39.090 38.000 -0.181 0.000 1.238 180 I HN 0.512 nan 8.210 nan 0.000 0.426 181 Y N 6.006 126.352 120.300 0.078 0.000 2.328 181 Y HA 0.712 5.285 4.550 0.038 0.000 0.337 181 Y C -0.181 175.889 175.900 0.284 0.000 0.966 181 Y CA -0.882 57.358 58.100 0.233 0.000 1.136 181 Y CB 1.591 40.119 38.460 0.114 0.000 1.170 181 Y HN 0.381 nan 8.280 nan 0.000 0.470 182 M N 3.550 123.428 119.600 0.463 0.000 2.018 182 M HA 0.557 5.060 4.480 0.038 0.000 0.311 182 M C -0.234 176.233 176.300 0.277 0.000 0.928 182 M CA -0.666 54.830 55.300 0.326 0.000 0.911 182 M CB 1.365 34.066 32.600 0.168 0.000 1.447 182 M HN 0.789 nan 8.290 nan 0.000 0.407 183 A N 2.768 125.698 122.820 0.182 0.000 2.531 183 A HA 0.156 4.499 4.320 0.038 0.000 0.236 183 A C 0.910 178.488 177.584 -0.010 0.000 1.062 183 A CA 0.130 52.118 52.037 -0.080 0.000 0.760 183 A CB 0.394 19.137 19.000 -0.428 0.000 0.995 183 A HN 0.943 nan 8.150 nan 0.000 0.501 184 K N 0.577 120.948 120.400 -0.049 0.000 2.148 184 K HA -0.085 4.258 4.320 0.038 0.000 0.204 184 K C 0.698 177.278 176.600 -0.034 0.000 1.050 184 K CA 1.455 57.719 56.287 -0.039 0.000 0.942 184 K CB 0.008 32.472 32.500 -0.060 0.000 0.724 184 K HN 0.708 nan 8.250 nan 0.000 0.446 185 K N 1.225 121.592 120.400 -0.055 0.000 2.376 185 K HA 0.297 4.640 4.320 0.038 0.000 0.257 185 K C -3.170 173.406 176.600 -0.040 0.000 0.939 185 K CA -2.449 53.816 56.287 -0.036 0.000 0.809 185 K CB 1.439 33.916 32.500 -0.038 0.000 1.121 185 K HN -0.297 nan 8.250 nan 0.000 0.425 186 P HA -0.045 nan 4.420 nan 0.000 0.260 186 P C -0.221 177.090 177.300 0.017 0.000 1.185 186 P CA -0.219 62.905 63.100 0.041 0.000 0.763 186 P CB 0.583 32.317 31.700 0.057 0.000 0.776 187 V N 0.974 120.898 119.914 0.016 0.000 3.158 187 V HA 0.463 4.605 4.120 0.038 0.000 0.315 187 V C -0.041 176.128 176.094 0.125 0.000 1.148 187 V CA -1.240 61.058 62.300 -0.005 0.000 1.042 187 V CB 1.113 32.851 31.823 -0.142 0.000 1.101 187 V HN 0.294 nan 8.190 nan 0.000 0.448 188 Q N 0.816 120.663 119.800 0.079 0.000 2.330 188 Q HA 0.416 4.778 4.340 0.038 0.000 0.279 188 Q C -0.904 175.187 176.000 0.152 0.000 1.024 188 Q CA 0.241 56.096 55.803 0.087 0.000 0.900 188 Q CB 0.801 29.558 28.738 0.032 0.000 1.221 188 Q HN 0.560 nan 8.270 nan 0.000 0.396 189 L N 4.796 126.059 121.223 0.066 0.000 2.334 189 L HA 0.532 4.895 4.340 0.038 0.000 0.275 189 L C -1.883 174.951 176.870 -0.059 0.000 1.036 189 L CA -2.074 52.745 54.840 -0.035 0.000 0.807 189 L CB 1.103 43.102 42.059 -0.101 0.000 1.231 189 L HN 0.553 nan 8.230 nan 0.000 0.438 190 P HA 0.227 nan 4.420 nan 0.000 0.279 190 P C -0.284 177.000 177.300 -0.027 0.000 1.282 190 P CA -0.332 62.685 63.100 -0.139 0.000 0.788 190 P CB 0.887 32.367 31.700 -0.367 0.000 1.139 191 G N -1.198 107.622 108.800 0.033 0.000 2.630 191 G HA2 0.188 4.171 3.960 0.038 0.000 0.223 191 G HA3 0.188 4.171 3.960 0.038 0.000 0.223 191 G C -1.034 174.027 174.900 0.268 0.000 1.434 191 G CA -0.539 44.648 45.100 0.147 0.000 1.057 191 G HN 0.468 nan 8.290 nan 0.000 0.570 192 Y N 1.120 121.519 120.300 0.165 0.000 2.544 192 Y HA 0.418 4.991 4.550 0.038 0.000 0.330 192 Y C 0.011 176.054 175.900 0.239 0.000 1.136 192 Y CA 0.358 58.554 58.100 0.161 0.000 1.417 192 Y CB -0.011 38.507 38.460 0.096 0.000 1.229 192 Y HN 0.546 nan 8.280 nan 0.000 0.532 193 Y N 2.836 122.980 120.300 -0.261 0.000 2.871 193 Y HA 0.632 5.205 4.550 0.038 0.000 0.331 193 Y C -2.482 173.108 175.900 -0.516 0.000 1.378 193 Y CA -2.363 55.634 58.100 -0.171 0.000 1.079 193 Y CB 0.761 39.187 38.460 -0.056 0.000 1.441 193 Y HN 0.379 nan 8.280 nan 0.000 0.446 194 Y N 0.036 120.161 120.300 -0.292 0.000 2.512 194 Y HA 0.720 5.292 4.550 0.038 0.000 0.348 194 Y C -1.011 174.644 175.900 -0.409 0.000 0.990 194 Y CA -1.309 56.565 58.100 -0.377 0.000 1.033 194 Y CB 2.610 40.970 38.460 -0.166 0.000 1.259 194 Y HN 0.558 nan 8.280 nan 0.000 0.461 195 V N 3.096 122.860 119.914 -0.249 0.000 2.483 195 V HA 0.282 4.425 4.120 0.038 0.000 0.297 195 V C -0.985 175.024 176.094 -0.142 0.000 1.027 195 V CA -1.004 61.166 62.300 -0.218 0.000 0.855 195 V CB 1.546 33.191 31.823 -0.296 0.000 0.995 195 V HN 0.681 nan 8.190 nan 0.000 0.424 196 D N 3.130 123.464 120.400 -0.111 0.000 2.264 196 D HA 0.550 5.213 4.640 0.038 0.000 0.250 196 D C -0.181 176.058 176.300 -0.101 0.000 1.113 196 D CA 0.216 54.158 54.000 -0.096 0.000 0.871 196 D CB 1.834 42.589 40.800 -0.074 0.000 1.167 196 D HN 0.514 nan 8.370 nan 0.000 0.447 197 S N 1.575 117.211 115.700 -0.107 0.000 2.570 197 S HA 0.578 5.070 4.470 0.038 0.000 0.286 197 S C -0.434 174.129 174.600 -0.060 0.000 1.099 197 S CA -0.934 57.205 58.200 -0.102 0.000 0.913 197 S CB 2.679 65.785 63.200 -0.156 0.000 1.085 197 S HN 0.367 nan 8.310 nan 0.000 0.480 198 K N 1.987 122.374 120.400 -0.021 0.000 2.615 198 K HA 0.503 4.845 4.320 0.038 0.000 0.249 198 K C -1.975 174.674 176.600 0.081 0.000 0.977 198 K CA -0.448 55.866 56.287 0.045 0.000 0.833 198 K CB 1.129 33.682 32.500 0.088 0.000 1.208 198 K HN 0.652 nan 8.250 nan 0.000 0.443 199 L N 4.131 125.420 121.223 0.110 0.000 2.313 199 L HA 0.543 4.905 4.340 0.038 0.000 0.283 199 L C -1.396 175.642 176.870 0.279 0.000 1.013 199 L CA -0.438 54.505 54.840 0.171 0.000 0.816 199 L CB 1.193 43.336 42.059 0.139 0.000 1.236 199 L HN 0.683 nan 8.230 nan 0.000 0.419 200 D N 5.886 126.469 120.400 0.304 0.000 2.498 200 D HA 0.361 5.024 4.640 0.038 0.000 0.247 200 D C -0.362 176.122 176.300 0.307 0.000 1.070 200 D CA -0.319 53.860 54.000 0.298 0.000 0.842 200 D CB 2.753 43.715 40.800 0.269 0.000 1.361 200 D HN 0.254 nan 8.370 nan 0.000 0.484 201 I N 2.174 122.922 120.570 0.296 0.000 2.379 201 I HA 0.024 4.217 4.170 0.038 0.000 0.290 201 I C 1.874 178.108 176.117 0.194 0.000 1.063 201 I CA 0.134 61.594 61.300 0.268 0.000 1.351 201 I CB 0.313 38.489 38.000 0.293 0.000 1.410 201 I HN 0.421 nan 8.210 nan 0.000 0.505 202 T N 1.132 115.777 114.554 0.151 0.000 3.037 202 T HA 0.169 4.542 4.350 0.038 0.000 0.252 202 T C 0.615 175.329 174.700 0.023 0.000 1.073 202 T CA 0.253 62.406 62.100 0.087 0.000 1.091 202 T CB 0.224 69.141 68.868 0.081 0.000 0.935 202 T HN 0.610 nan 8.240 nan 0.000 0.488 203 S N 0.550 116.249 115.700 -0.002 0.000 2.587 203 S HA 0.644 5.137 4.470 0.038 0.000 0.269 203 S C -1.486 173.018 174.600 -0.159 0.000 1.154 203 S CA -1.071 57.056 58.200 -0.122 0.000 0.824 203 S CB 1.796 64.912 63.200 -0.139 0.000 1.118 203 S HN 0.998 nan 8.310 nan 0.000 0.462 204 H N -1.243 117.634 119.070 -0.321 0.000 3.043 204 H HA 0.644 5.224 4.556 0.039 0.000 0.317 204 H C -0.981 174.080 175.328 -0.445 0.000 1.321 204 H CA -0.860 54.876 56.048 -0.519 0.000 1.243 204 H CB -0.010 29.154 29.762 -0.996 0.000 1.924 204 H HN 0.721 nan 8.280 nan 0.000 0.527 205 N N 0.769 119.289 118.700 -0.299 0.000 2.364 205 N HA 0.057 4.819 4.740 0.038 0.000 0.264 205 N C 0.643 176.082 175.510 -0.119 0.000 1.263 205 N CA -0.375 52.547 53.050 -0.214 0.000 0.959 205 N CB 0.430 38.825 38.487 -0.154 0.000 1.204 205 N HN 0.796 nan 8.380 nan 0.000 0.550 206 E N -0.615 119.545 120.200 -0.067 0.000 2.097 206 E HA -0.203 4.170 4.350 0.038 0.000 0.196 206 E C 0.155 176.794 176.600 0.066 0.000 1.000 206 E CA 1.789 58.194 56.400 0.008 0.000 0.804 206 E CB -0.280 29.418 29.700 -0.004 0.000 0.740 206 E HN 0.829 nan 8.360 nan 0.000 0.454 207 D N -2.010 118.410 120.400 0.034 0.000 2.402 207 D HA -0.061 4.602 4.640 0.038 0.000 0.216 207 D C -0.332 176.050 176.300 0.136 0.000 1.128 207 D CA -0.625 53.423 54.000 0.080 0.000 0.833 207 D CB -0.545 40.265 40.800 0.016 0.000 0.971 207 D HN 0.042 nan 8.370 nan 0.000 0.503 208 Y N 0.289 120.508 120.300 -0.134 0.000 3.589 208 Y HA -0.289 4.284 4.550 0.039 0.000 0.218 208 Y C 1.589 177.328 175.900 -0.268 0.000 1.234 208 Y CA 0.919 58.857 58.100 -0.269 0.000 1.576 208 Y CB -2.644 35.635 38.460 -0.302 0.000 1.487 208 Y HN 0.318 nan 8.280 nan 0.000 0.616 209 T N -3.243 111.261 114.554 -0.082 0.000 3.081 209 T HA 0.354 4.726 4.350 0.038 0.000 0.255 209 T C 0.491 175.122 174.700 -0.115 0.000 1.113 209 T CA 0.556 62.622 62.100 -0.057 0.000 1.082 209 T CB 0.529 69.389 68.868 -0.013 0.000 0.939 209 T HN 0.312 nan 8.240 nan 0.000 0.506 210 I N 1.453 121.903 120.570 -0.200 0.000 2.499 210 I HA 0.584 4.777 4.170 0.038 0.000 0.288 210 I C -1.322 174.596 176.117 -0.331 0.000 1.048 210 I CA -1.267 59.905 61.300 -0.213 0.000 1.062 210 I CB 2.599 40.513 38.000 -0.143 0.000 1.238 210 I HN -0.126 nan 8.210 nan 0.000 0.426 211 V N 5.218 124.907 119.914 -0.376 0.000 2.808 211 V HA 0.427 4.570 4.120 0.038 0.000 0.308 211 V C -0.587 175.387 176.094 -0.199 0.000 1.099 211 V CA -0.689 61.352 62.300 -0.432 0.000 0.920 211 V CB 2.502 33.742 31.823 -0.972 0.000 1.014 211 V HN 0.682 nan 8.190 nan 0.000 0.425 212 E N 2.595 122.736 120.200 -0.100 0.000 2.227 212 E HA 0.710 5.083 4.350 0.038 0.000 0.268 212 E C -1.232 175.432 176.600 0.106 0.000 0.907 212 E CA -0.772 55.631 56.400 0.005 0.000 0.786 212 E CB 2.610 32.307 29.700 -0.005 0.000 1.191 212 E HN 0.646 nan 8.360 nan 0.000 0.411 213 Q N 1.062 120.967 119.800 0.175 0.000 2.456 213 Q HA 0.473 4.836 4.340 0.038 0.000 0.283 213 Q C -1.670 174.497 176.000 0.279 0.000 1.084 213 Q CA -0.996 54.963 55.803 0.261 0.000 0.801 213 Q CB 2.709 31.649 28.738 0.337 0.000 1.434 213 Q HN 0.536 nan 8.270 nan 0.000 0.419 214 Y N 0.193 120.583 120.300 0.151 0.000 2.457 214 Y HA 0.445 5.017 4.550 0.038 0.000 0.343 214 Y C -1.495 174.477 175.900 0.121 0.000 0.994 214 Y CA -0.470 57.701 58.100 0.118 0.000 1.031 214 Y CB 1.962 40.479 38.460 0.095 0.000 1.246 214 Y HN 0.667 nan 8.280 nan 0.000 0.449 215 E N 6.049 125.888 120.200 -0.602 0.000 2.292 215 E HA 0.405 4.778 4.350 0.038 0.000 0.272 215 E C -1.722 174.531 176.600 -0.578 0.000 0.881 215 E CA -1.080 55.088 56.400 -0.387 0.000 0.754 215 E CB 1.830 31.436 29.700 -0.157 0.000 1.201 215 E HN 0.812 nan 8.360 nan 0.000 0.425 216 R N 2.502 122.850 120.500 -0.252 0.000 2.562 216 R HA 0.768 5.130 4.340 0.038 0.000 0.298 216 R C -1.812 174.448 176.300 -0.067 0.000 0.961 216 R CA -0.373 55.660 56.100 -0.112 0.000 0.881 216 R CB 1.758 32.100 30.300 0.071 0.000 1.159 216 R HN 0.462 nan 8.270 nan 0.000 0.450 217 A N 3.832 126.617 122.820 -0.058 0.000 2.488 217 A HA 0.500 4.843 4.320 0.038 0.000 0.298 217 A C -1.566 175.974 177.584 -0.073 0.000 1.044 217 A CA -0.742 51.249 52.037 -0.076 0.000 0.693 217 A CB 1.786 20.726 19.000 -0.099 0.000 1.272 217 A HN 0.802 nan 8.150 nan 0.000 0.402 218 E N 0.953 121.093 120.200 -0.099 0.000 2.291 218 E HA 0.506 4.879 4.350 0.038 0.000 0.276 218 E C -0.132 176.366 176.600 -0.169 0.000 0.896 218 E CA -0.777 55.552 56.400 -0.118 0.000 0.774 218 E CB 2.286 31.951 29.700 -0.058 0.000 1.227 218 E HN 0.868 nan 8.360 nan 0.000 0.413 219 G N 2.253 110.876 108.800 -0.295 0.000 2.448 219 G HA2 0.664 4.647 3.960 0.038 0.000 0.285 219 G HA3 0.664 4.647 3.960 0.038 0.000 0.285 219 G C -0.362 174.493 174.900 -0.076 0.000 1.176 219 G CA -0.348 44.625 45.100 -0.212 0.000 0.852 219 G HN 0.564 nan 8.290 nan 0.000 0.530 220 R N -0.053 120.489 120.500 0.071 0.000 2.728 220 R HA 0.289 4.652 4.340 0.038 0.000 0.274 220 R C -1.177 175.187 176.300 0.106 0.000 1.032 220 R CA -1.036 55.076 56.100 0.020 0.000 0.866 220 R CB 0.747 31.066 30.300 0.030 0.000 1.263 220 R HN 0.515 nan 8.270 nan 0.000 0.475 221 H N 0.811 120.016 119.070 0.225 0.000 2.671 221 H HA 0.058 4.636 4.556 0.038 0.000 0.372 221 H C 0.074 175.575 175.328 0.288 0.000 1.227 221 H CA 0.123 56.346 56.048 0.292 0.000 1.426 221 H CB 0.440 30.335 29.762 0.221 0.000 1.480 221 H HN 0.430 nan 8.280 nan 0.000 0.611 222 H N 1.681 121.010 119.070 0.431 0.000 3.038 222 H HA -0.092 4.487 4.556 0.038 0.000 0.338 222 H C 1.061 176.447 175.328 0.097 0.000 1.041 222 H CA 0.242 56.380 56.048 0.151 0.000 1.394 222 H CB 0.668 30.550 29.762 0.199 0.000 1.357 222 H HN 0.487 nan 8.280 nan 0.000 0.600 223 L N 4.547 125.612 121.223 -0.262 0.000 2.362 223 L HA -0.146 4.217 4.340 0.038 0.000 0.219 223 L C 1.995 179.105 176.870 0.401 0.000 1.134 223 L CA 0.845 55.692 54.840 0.012 0.000 0.807 223 L CB -0.260 41.719 42.059 -0.133 0.000 0.927 223 L HN 0.609 nan 8.230 nan 0.000 0.447 224 F N -0.544 119.630 119.950 0.373 0.000 2.797 224 F HA 0.124 4.674 4.527 0.038 0.000 0.302 224 F C 1.225 177.113 175.800 0.147 0.000 1.130 224 F CA -0.666 57.479 58.000 0.241 0.000 1.387 224 F CB 0.376 39.523 39.000 0.244 0.000 1.107 224 F HN 0.003 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.428 121.223 0.342 0.000 2.949 225 L HA 0.000 4.363 4.340 0.038 0.000 0.249 225 L CA 0.000 54.940 54.840 0.166 0.000 0.813 225 L CB 0.000 42.136 42.059 0.129 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502