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 2zgx_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 6.677 126.625 119.914 0.058 0.000 2.427 17 V HA 0.547 4.633 4.120 -0.057 0.000 0.286 17 V C 0.786 176.913 176.094 0.054 0.000 1.034 17 V CA 0.358 62.689 62.300 0.051 0.000 0.893 17 V CB 1.162 33.014 31.823 0.050 0.000 0.982 17 V HN 0.857 nan 8.190 nan 0.000 0.452 18 E N 3.001 123.227 120.200 0.044 0.000 2.513 18 E HA -0.160 4.155 4.350 -0.057 0.000 0.257 18 E C 0.310 176.939 176.600 0.049 0.000 1.098 18 E CA 1.009 57.435 56.400 0.043 0.000 0.752 18 E CB -1.520 28.208 29.700 0.048 0.000 1.324 18 E HN 1.106 nan 8.360 nan 0.000 0.403 19 G N -0.684 108.140 108.800 0.040 0.000 2.671 19 G HA2 0.673 4.598 3.960 -0.057 0.000 0.275 19 G HA3 0.673 4.598 3.960 -0.057 0.000 0.275 19 G C -0.254 174.658 174.900 0.019 0.000 1.368 19 G CA -0.010 45.110 45.100 0.033 0.000 1.044 19 G HN 0.079 nan 8.290 nan 0.000 0.543 20 S N -0.935 114.770 115.700 0.008 0.000 2.671 20 S HA 0.469 4.905 4.470 -0.057 0.000 0.299 20 S C -1.354 173.242 174.600 -0.006 0.000 1.116 20 S CA -0.597 57.606 58.200 0.005 0.000 0.912 20 S CB 1.752 64.958 63.200 0.010 0.000 1.130 20 S HN 0.503 nan 8.310 nan 0.000 0.501 21 D N 2.104 122.506 120.400 0.004 0.000 2.455 21 D HA 0.410 5.015 4.640 -0.057 0.000 0.241 21 D C 0.266 176.582 176.300 0.027 0.000 1.138 21 D CA 0.264 54.270 54.000 0.010 0.000 0.877 21 D CB 0.526 41.352 40.800 0.043 0.000 1.187 21 D HN 0.630 nan 8.370 nan 0.000 0.451 22 A N 2.917 125.757 122.820 0.032 0.000 2.425 22 A HA 0.123 4.409 4.320 -0.057 0.000 0.242 22 A C 0.533 178.176 177.584 0.099 0.000 1.077 22 A CA -0.245 51.815 52.037 0.037 0.000 0.781 22 A CB 0.207 19.209 19.000 0.004 0.000 1.020 22 A HN 0.555 nan 8.150 nan 0.000 0.494 23 E N 0.229 120.424 120.200 -0.008 0.000 2.373 23 E HA 0.266 4.581 4.350 -0.057 0.000 0.263 23 E C -0.684 175.831 176.600 -0.142 0.000 1.073 23 E CA -0.355 56.010 56.400 -0.059 0.000 0.894 23 E CB 0.559 30.220 29.700 -0.066 0.000 1.008 23 E HN 0.507 nan 8.360 nan 0.000 0.420 24 I N 1.905 122.342 120.570 -0.223 0.000 2.741 24 I HA -0.043 4.093 4.170 -0.057 0.000 0.288 24 I C 1.460 177.503 176.117 -0.123 0.000 1.192 24 I CA 1.434 62.589 61.300 -0.240 0.000 1.426 24 I CB -0.092 37.804 38.000 -0.173 0.000 1.367 24 I HN 0.832 nan 8.210 nan 0.000 0.563 25 G N 4.773 113.524 108.800 -0.082 0.000 2.162 25 G HA2 -0.362 3.564 3.960 -0.057 0.000 0.260 25 G HA3 -0.362 3.564 3.960 -0.057 0.000 0.260 25 G C 0.999 175.728 174.900 -0.284 0.000 0.976 25 G CA 0.532 45.545 45.100 -0.146 0.000 0.655 25 G HN 0.645 nan 8.290 nan 0.000 0.533 26 M N 0.180 119.614 119.600 -0.277 0.000 2.319 26 M HA 0.196 4.641 4.480 -0.057 0.000 0.265 26 M C 1.433 177.359 176.300 -0.623 0.000 1.068 26 M CA 1.915 56.999 55.300 -0.359 0.000 1.118 26 M CB 0.220 32.676 32.600 -0.241 0.000 1.395 26 M HN 0.416 nan 8.290 nan 0.000 0.435 27 S N 0.502 115.802 115.700 -0.666 0.000 2.235 27 S HA 0.346 4.782 4.470 -0.057 0.000 0.152 27 S C -2.125 171.827 174.600 -1.080 0.000 1.649 27 S CA -1.242 56.321 58.200 -1.062 0.000 1.277 27 S CB 0.577 63.425 63.200 -0.585 0.000 1.299 27 S HN 0.205 nan 8.310 nan 0.000 0.388 28 P HA 0.129 nan 4.420 nan 0.000 0.245 28 P C 0.630 177.748 177.300 -0.303 0.000 1.212 28 P CA 0.054 62.829 63.100 -0.542 0.000 0.774 28 P CB -0.421 31.032 31.700 -0.411 0.000 0.999 29 W N -0.848 120.433 121.300 -0.032 0.000 3.139 29 W HA 0.372 5.003 4.660 -0.049 0.000 0.260 29 W C 0.616 177.156 176.519 0.035 0.000 1.312 29 W CA -0.579 56.763 57.345 -0.006 0.000 1.606 29 W CB -1.413 28.035 29.460 -0.020 0.000 1.118 29 W HN -0.140 nan 8.180 nan 0.000 0.675 30 Q N 2.156 121.983 119.800 0.043 0.000 2.311 30 Q HA 0.299 4.605 4.340 -0.057 0.000 0.272 30 Q C -0.785 175.355 176.000 0.233 0.000 1.012 30 Q CA 0.257 56.126 55.803 0.110 0.000 0.891 30 Q CB 0.915 29.601 28.738 -0.087 0.000 1.201 30 Q HN 0.111 nan 8.270 nan 0.000 0.391 31 V N 5.668 125.757 119.914 0.292 0.000 2.680 31 V HA 0.426 4.512 4.120 -0.057 0.000 0.309 31 V C -0.417 175.928 176.094 0.418 0.000 1.052 31 V CA -0.854 61.632 62.300 0.310 0.000 0.908 31 V CB 1.939 33.904 31.823 0.236 0.000 1.001 31 V HN 0.930 nan 8.190 nan 0.000 0.431 32 M N 4.991 124.784 119.600 0.323 0.000 2.101 32 M HA 0.515 4.961 4.480 -0.057 0.000 0.340 32 M C -1.224 175.183 176.300 0.177 0.000 1.057 32 M CA -0.583 54.857 55.300 0.233 0.000 0.984 32 M CB 0.976 33.451 32.600 -0.209 0.000 1.560 32 M HN 0.593 nan 8.290 nan 0.000 0.435 33 L N 5.777 127.115 121.223 0.192 0.000 2.361 33 L HA 0.309 4.615 4.340 -0.057 0.000 0.278 33 L C -1.334 175.646 176.870 0.183 0.000 1.113 33 L CA 0.023 54.957 54.840 0.157 0.000 0.849 33 L CB 0.436 42.563 42.059 0.113 0.000 1.155 33 L HN 0.688 nan 8.230 nan 0.000 0.452 34 F N 5.247 125.194 119.950 -0.004 0.000 2.467 34 F HA 0.446 4.951 4.527 -0.037 0.000 0.336 34 F C 0.379 176.167 175.800 -0.020 0.000 1.123 34 F CA -0.724 57.260 58.000 -0.026 0.000 0.964 34 F CB 1.056 40.029 39.000 -0.044 0.000 1.136 34 F HN 0.469 nan 8.300 nan 0.000 0.447 35 R N 2.372 122.432 120.500 -0.733 0.000 2.542 35 R HA 0.406 4.711 4.340 -0.057 0.000 0.227 35 R C -0.415 175.509 176.300 -0.626 0.000 1.257 35 R CA -0.456 55.344 56.100 -0.500 0.000 1.053 35 R CB 0.540 30.628 30.300 -0.354 0.000 1.463 35 R HN 0.654 nan 8.270 nan 0.000 0.550 36 S N 2.626 118.242 115.700 -0.140 0.000 2.506 36 S HA 0.109 4.545 4.470 -0.057 0.000 0.291 36 S C -1.877 172.662 174.600 -0.102 0.000 1.230 36 S CA -0.923 57.218 58.200 -0.099 0.000 1.107 36 S CB 0.263 63.427 63.200 -0.061 0.000 0.942 36 S HN 0.413 nan 8.310 nan 0.000 0.502 37 P HA 0.168 nan 4.420 nan 0.000 0.277 37 P C -0.804 176.390 177.300 -0.176 0.000 1.240 37 P CA -0.631 62.409 63.100 -0.100 0.000 0.798 37 P CB 0.567 32.224 31.700 -0.070 0.000 0.979 38 Q N 1.598 121.312 119.800 -0.143 0.000 2.286 38 Q HA 0.163 4.468 4.340 -0.057 0.000 0.265 38 Q C 0.069 175.926 176.000 -0.239 0.000 1.080 38 Q CA 0.455 56.121 55.803 -0.228 0.000 0.906 38 Q CB 0.227 29.039 28.738 0.124 0.000 1.227 38 Q HN 0.510 nan 8.270 nan 0.000 0.409 39 E N 1.580 121.376 120.200 -0.673 0.000 2.396 39 E HA 0.334 4.650 4.350 -0.057 0.000 0.280 39 E C -1.376 175.063 176.600 -0.269 0.000 1.065 39 E CA -0.972 55.280 56.400 -0.248 0.000 0.831 39 E CB 0.728 30.340 29.700 -0.147 0.000 1.272 39 E HN 0.356 nan 8.360 nan 0.000 0.443 40 L N 1.889 123.131 121.223 0.030 0.000 2.453 40 L HA 0.186 4.492 4.340 -0.057 0.000 0.272 40 L C -0.048 176.828 176.870 0.011 0.000 1.182 40 L CA -0.035 54.857 54.840 0.087 0.000 0.858 40 L CB 0.648 42.776 42.059 0.116 0.000 1.120 40 L HN 0.820 nan 8.230 nan 0.000 0.474 41 L N 4.072 125.312 121.223 0.029 0.000 2.445 41 L HA 0.317 4.623 4.340 -0.057 0.000 0.207 41 L C -0.015 176.893 176.870 0.064 0.000 1.053 41 L CA 0.338 55.187 54.840 0.015 0.000 0.841 41 L CB 0.671 42.720 42.059 -0.017 0.000 1.074 41 L HN 0.768 nan 8.230 nan 0.000 0.479 42 c N -2.444 116.222 118.600 0.109 0.000 3.165 42 c HA 0.562 5.098 4.570 -0.057 0.000 0.345 42 c C 0.280 174.490 174.090 0.201 0.000 1.367 42 c CA -0.793 55.612 56.329 0.127 0.000 1.205 42 c CB 0.723 43.266 42.510 0.056 0.000 1.447 42 c HN 0.448 nan 8.230 nan 0.000 0.451 43 G N 0.134 109.058 108.800 0.206 0.000 2.535 43 G HA2 0.923 4.849 3.960 -0.057 0.000 0.303 43 G HA3 0.923 4.849 3.960 -0.057 0.000 0.303 43 G C -0.554 174.465 174.900 0.199 0.000 1.237 43 G CA 0.417 45.668 45.100 0.252 0.000 0.986 43 G HN 1.872 nan 8.290 nan 0.000 0.494 44 A N -1.248 121.703 122.820 0.218 0.000 2.456 44 A HA 0.793 5.078 4.320 -0.057 0.000 0.294 44 A C -0.495 177.224 177.584 0.225 0.000 1.057 44 A CA 0.205 52.364 52.037 0.202 0.000 0.623 44 A CB 0.793 19.907 19.000 0.190 0.000 1.338 44 A HN 2.183 nan 8.150 nan 0.000 0.464 45 S N -0.647 115.187 115.700 0.223 0.000 2.546 45 S HA 0.687 5.122 4.470 -0.057 0.000 0.274 45 S C -1.275 173.465 174.600 0.234 0.000 1.121 45 S CA -0.587 57.761 58.200 0.247 0.000 0.887 45 S CB 1.441 64.777 63.200 0.228 0.000 1.094 45 S HN 1.880 nan 8.310 nan 0.000 0.474 46 L N 3.099 124.475 121.223 0.255 0.000 2.281 46 L HA 0.554 4.860 4.340 -0.057 0.000 0.285 46 L C 0.519 177.498 176.870 0.181 0.000 1.074 46 L CA -0.290 54.683 54.840 0.222 0.000 0.817 46 L CB 0.456 42.639 42.059 0.207 0.000 1.168 46 L HN 0.860 nan 8.230 nan 0.000 0.434 47 I N 0.975 121.659 120.570 0.190 0.000 4.227 47 I HA 0.417 4.552 4.170 -0.057 0.000 0.334 47 I C 0.346 176.560 176.117 0.162 0.000 1.341 47 I CA 0.224 61.607 61.300 0.139 0.000 1.123 47 I CB 0.088 38.168 38.000 0.133 0.000 1.097 47 I HN 0.588 nan 8.210 nan 0.000 0.399 48 S N 0.522 116.369 115.700 0.245 0.000 2.724 48 S HA 0.208 4.644 4.470 -0.057 0.000 0.278 48 S C -0.287 174.548 174.600 0.393 0.000 1.190 48 S CA 0.037 58.420 58.200 0.305 0.000 0.860 48 S CB 0.885 64.271 63.200 0.310 0.000 1.206 48 S HN 0.228 nan 8.310 nan 0.000 0.507 49 D N -0.013 120.601 120.400 0.356 0.000 2.363 49 D HA 0.020 4.626 4.640 -0.057 0.000 0.220 49 D C 1.121 177.494 176.300 0.122 0.000 0.994 49 D CA 0.582 54.718 54.000 0.227 0.000 0.890 49 D CB -0.307 40.391 40.800 -0.171 0.000 0.906 49 D HN 0.711 nan 8.370 nan 0.000 0.530 50 R N -1.806 118.760 120.500 0.110 0.000 2.592 50 R HA 0.284 4.590 4.340 -0.057 0.000 0.439 50 R C -1.180 174.999 176.300 -0.202 0.000 0.995 50 R CA -0.744 55.320 56.100 -0.059 0.000 1.141 50 R CB -0.731 29.464 30.300 -0.175 0.000 1.495 50 R HN -0.017 nan 8.270 nan 0.000 0.579 51 W N 1.008 122.369 121.300 0.101 0.000 2.656 51 W HA 0.562 5.188 4.660 -0.057 0.000 0.327 51 W C -0.681 175.905 176.519 0.111 0.000 1.041 51 W CA -0.772 56.629 57.345 0.093 0.000 1.229 51 W CB 2.299 31.795 29.460 0.061 0.000 1.397 51 W HN -0.260 nan 8.180 nan 0.000 0.479 52 V N 4.908 125.039 119.914 0.362 0.000 2.604 52 V HA 0.444 4.530 4.120 -0.057 0.000 0.305 52 V C -0.879 175.390 176.094 0.292 0.000 1.043 52 V CA -1.050 61.414 62.300 0.274 0.000 0.888 52 V CB 1.622 33.566 31.823 0.202 0.000 0.995 52 V HN 0.342 nan 8.190 nan 0.000 0.429 53 L N 4.301 125.675 121.223 0.252 0.000 2.325 53 L HA 0.899 5.205 4.340 -0.057 0.000 0.278 53 L C -0.026 176.969 176.870 0.208 0.000 1.023 53 L CA 0.935 55.921 54.840 0.243 0.000 0.811 53 L CB 1.924 44.116 42.059 0.221 0.000 1.249 53 L HN 0.857 nan 8.230 nan 0.000 0.431 54 T N 2.602 117.271 114.554 0.191 0.000 2.645 54 T HA 0.802 5.118 4.350 -0.057 0.000 0.300 54 T C -1.446 173.306 174.700 0.086 0.000 1.210 54 T CA -0.041 62.138 62.100 0.131 0.000 1.034 54 T CB 1.058 69.987 68.868 0.102 0.000 1.537 54 T HN 0.884 nan 8.240 nan 0.000 0.492 55 A N 0.561 123.381 122.820 -0.001 0.000 2.310 55 A HA 0.736 5.021 4.320 -0.057 0.000 0.299 55 A C 1.479 178.948 177.584 -0.192 0.000 1.147 55 A CA 0.255 52.251 52.037 -0.069 0.000 0.818 55 A CB 0.382 19.320 19.000 -0.104 0.000 1.096 55 A HN 1.209 nan 8.150 nan 0.000 0.495 56 A N 1.306 123.959 122.820 -0.278 0.000 1.940 56 A HA -0.188 4.097 4.320 -0.057 0.000 0.219 56 A C 1.804 179.151 177.584 -0.395 0.000 1.176 56 A CA 1.892 53.621 52.037 -0.515 0.000 0.631 56 A CB -1.045 17.208 19.000 -1.245 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.446 57 H N -1.768 117.184 119.070 -0.196 0.000 2.521 57 H HA -0.074 4.448 4.556 -0.057 0.000 0.286 57 H C 1.836 177.179 175.328 0.025 0.000 1.034 57 H CA 1.330 57.405 56.048 0.045 0.000 1.278 57 H CB -0.843 29.016 29.762 0.161 0.000 1.386 57 H HN 0.421 nan 8.280 nan 0.000 0.567 58 c N 1.140 119.490 118.600 -0.415 0.000 2.432 58 c HA 0.137 4.673 4.570 -0.057 0.000 0.280 58 c C 1.541 175.578 174.090 -0.087 0.000 1.353 58 c CA 0.074 56.263 56.329 -0.234 0.000 1.766 58 c CB -0.777 41.607 42.510 -0.210 0.000 1.924 58 c HN 0.349 nan 8.230 nan 0.000 0.509 59 L N -0.899 120.274 121.223 -0.084 0.000 2.304 59 L HA 0.402 4.708 4.340 -0.057 0.000 0.268 59 L C 0.371 177.219 176.870 -0.037 0.000 1.010 59 L CA -0.100 54.710 54.840 -0.050 0.000 0.813 59 L CB 1.051 43.084 42.059 -0.043 0.000 1.315 59 L HN -0.137 nan 8.230 nan 0.000 0.445 60 T N -0.960 113.568 114.554 -0.044 0.000 2.918 60 T HA 0.133 4.449 4.350 -0.057 0.000 0.283 60 T C 0.839 175.513 174.700 -0.044 0.000 1.001 60 T CA -0.363 61.709 62.100 -0.046 0.000 1.041 60 T CB 1.215 70.057 68.868 -0.043 0.000 1.028 60 T HN 0.636 nan 8.240 nan 0.000 0.511 61 E N 1.755 121.924 120.200 -0.051 0.000 2.086 61 E HA -0.189 4.127 4.350 -0.057 0.000 0.205 61 E C 1.752 178.331 176.600 -0.034 0.000 1.027 61 E CA 2.144 58.516 56.400 -0.047 0.000 0.830 61 E CB -0.228 29.435 29.700 -0.062 0.000 0.751 61 E HN 0.665 nan 8.360 nan 0.000 0.456 62 N N 0.355 119.035 118.700 -0.035 0.000 2.550 62 N HA -0.089 4.617 4.740 -0.057 0.000 0.186 62 N C 0.435 175.928 175.510 -0.028 0.000 1.110 62 N CA 0.362 53.395 53.050 -0.028 0.000 0.912 62 N CB 0.141 38.612 38.487 -0.028 0.000 0.968 62 N HN 0.126 nan 8.380 nan 0.000 0.448 63 D N 0.469 120.849 120.400 -0.034 0.000 2.347 63 D HA 0.073 4.678 4.640 -0.057 0.000 0.215 63 D C 0.286 176.560 176.300 -0.043 0.000 0.976 63 D CA 0.737 54.712 54.000 -0.042 0.000 0.884 63 D CB 0.399 41.170 40.800 -0.048 0.000 0.915 63 D HN 0.264 nan 8.370 nan 0.000 0.526 64 L N -0.246 120.963 121.223 -0.023 0.000 2.350 64 L HA 0.530 4.835 4.340 -0.057 0.000 0.260 64 L C -0.592 176.298 176.870 0.034 0.000 1.015 64 L CA -0.945 53.892 54.840 -0.004 0.000 0.821 64 L CB 2.279 44.339 42.059 0.000 0.000 1.370 64 L HN -0.335 nan 8.230 nan 0.000 0.416 65 L N 1.143 122.417 121.223 0.085 0.000 2.354 65 L HA 0.663 4.969 4.340 -0.057 0.000 0.264 65 L C -0.874 176.077 176.870 0.135 0.000 1.008 65 L CA -1.038 53.872 54.840 0.117 0.000 0.819 65 L CB 2.701 44.864 42.059 0.174 0.000 1.339 65 L HN 0.229 nan 8.230 nan 0.000 0.420 66 V N 2.400 122.375 119.914 0.102 0.000 2.370 66 V HA 0.431 4.517 4.120 -0.057 0.000 0.283 66 V C -0.285 175.857 176.094 0.080 0.000 1.023 66 V CA -0.444 61.918 62.300 0.103 0.000 0.857 66 V CB 1.592 33.471 31.823 0.093 0.000 0.985 66 V HN 0.648 nan 8.190 nan 0.000 0.443 67 R N 6.200 126.738 120.500 0.064 0.000 2.310 67 R HA 0.683 4.989 4.340 -0.057 0.000 0.324 67 R C -1.075 175.259 176.300 0.058 0.000 0.955 67 R CA -0.393 55.712 56.100 0.009 0.000 0.830 67 R CB 1.625 31.851 30.300 -0.123 0.000 1.154 67 R HN 0.580 nan 8.270 nan 0.000 0.458 68 I N 0.674 121.289 120.570 0.075 0.000 2.569 68 I HA 0.438 4.573 4.170 -0.057 0.000 0.296 68 I C 0.937 177.115 176.117 0.101 0.000 1.028 68 I CA -0.605 60.767 61.300 0.120 0.000 1.082 68 I CB 2.155 40.235 38.000 0.134 0.000 1.264 68 I HN 0.883 nan 8.210 nan 0.000 0.429 69 G N 3.520 112.397 108.800 0.127 0.000 2.141 69 G HA2 -0.202 3.724 3.960 -0.057 0.000 0.231 69 G HA3 -0.202 3.724 3.960 -0.057 0.000 0.231 69 G C 0.081 175.033 174.900 0.087 0.000 0.984 69 G CA -0.417 44.752 45.100 0.114 0.000 0.660 69 G HN 0.578 nan 8.290 nan 0.000 0.525 70 K N -1.192 119.306 120.400 0.164 0.000 2.098 70 K HA 0.605 4.891 4.320 -0.057 0.000 0.257 70 K C 0.766 177.591 176.600 0.376 0.000 0.999 70 K CA -0.317 56.077 56.287 0.179 0.000 0.924 70 K CB 1.174 33.708 32.500 0.057 0.000 1.028 70 K HN 0.305 nan 8.250 nan 0.000 0.466 71 H N -0.457 118.723 119.070 0.184 0.000 2.027 71 H HA 0.107 4.617 4.556 -0.077 0.000 0.209 71 H C 0.084 175.597 175.328 0.308 0.000 0.903 71 H CA 0.271 56.445 56.048 0.210 0.000 1.078 71 H CB 0.184 29.969 29.762 0.038 0.000 1.248 71 H HN 0.477 nan 8.280 nan 0.000 0.432 72 S N 0.950 116.703 115.700 0.089 0.000 2.549 72 S HA 0.041 4.476 4.470 -0.057 0.000 0.286 72 S C 1.502 176.037 174.600 -0.108 0.000 1.314 72 S CA -0.044 58.143 58.200 -0.021 0.000 1.062 72 S CB 0.722 63.900 63.200 -0.036 0.000 0.865 72 S HN 0.547 nan 8.310 nan 0.000 0.498 73 R N 2.048 122.473 120.500 -0.125 0.000 2.061 73 R HA -0.074 4.231 4.340 -0.057 0.000 0.230 73 R C 2.166 178.266 176.300 -0.334 0.000 1.140 73 R CA 2.175 58.036 56.100 -0.399 0.000 0.940 73 R CB -0.924 29.324 30.300 -0.086 0.000 0.839 73 R HN 0.871 nan 8.270 nan 0.000 0.429 74 T N -2.192 112.267 114.554 -0.159 0.000 3.051 74 T HA 0.232 4.548 4.350 -0.057 0.000 0.255 74 T C 1.145 175.781 174.700 -0.107 0.000 1.085 74 T CA 0.349 62.383 62.100 -0.110 0.000 1.109 74 T CB -0.260 68.584 68.868 -0.040 0.000 0.921 74 T HN 0.310 nan 8.240 nan 0.000 0.488 75 R N 0.269 120.708 120.500 -0.102 0.000 2.531 75 R HA 0.602 4.908 4.340 -0.057 0.000 0.273 75 R C 0.000 176.260 176.300 -0.067 0.000 1.070 75 R CA -0.595 55.467 56.100 -0.064 0.000 1.112 75 R CB -0.455 29.812 30.300 -0.055 0.000 1.049 75 R HN 0.538 nan 8.270 nan 0.000 0.508 76 Y N 0.675 120.894 120.300 -0.136 0.000 2.576 76 Y HA 0.646 5.169 4.550 -0.044 0.000 0.406 76 Y C 0.449 176.280 175.900 -0.116 0.000 1.381 76 Y CA -0.722 57.289 58.100 -0.148 0.000 1.763 76 Y CB 0.920 39.304 38.460 -0.127 0.000 1.736 76 Y HN 0.760 nan 8.280 nan 0.000 0.634 77 R N 1.188 121.284 120.500 -0.673 0.000 2.678 77 R HA 0.192 4.498 4.340 -0.057 0.000 0.267 77 R C -1.129 175.024 176.300 -0.246 0.000 1.173 77 R CA -0.167 55.673 56.100 -0.434 0.000 1.061 77 R CB 0.310 30.511 30.300 -0.165 0.000 1.262 77 R HN 0.847 nan 8.270 nan 0.000 0.427 78 N N 1.976 120.572 118.700 -0.173 0.000 2.948 78 N HA -0.187 4.518 4.740 -0.057 0.000 0.239 78 N C -0.020 175.426 175.510 -0.106 0.000 0.954 78 N CA 1.952 54.947 53.050 -0.092 0.000 0.941 78 N CB -1.010 37.439 38.487 -0.064 0.000 1.101 78 N HN 0.637 nan 8.380 nan 0.000 0.579 79 I N -0.388 120.068 120.570 -0.190 0.000 3.746 79 I HA 0.042 4.178 4.170 -0.057 0.000 0.262 79 I C 0.921 176.949 176.117 -0.148 0.000 1.153 79 I CA -0.208 60.956 61.300 -0.227 0.000 1.395 79 I CB 0.101 37.839 38.000 -0.437 0.000 1.589 79 I HN 0.122 nan 8.210 nan 0.000 0.441 80 E N 2.994 123.073 120.200 -0.202 0.000 2.371 80 E HA 0.268 4.584 4.350 -0.057 0.000 0.257 80 E C -0.789 175.786 176.600 -0.043 0.000 1.134 80 E CA -0.413 55.921 56.400 -0.110 0.000 0.919 80 E CB 0.799 30.407 29.700 -0.154 0.000 1.025 80 E HN -0.096 nan 8.360 nan 0.000 0.438 81 K N 1.722 122.132 120.400 0.018 0.000 2.397 81 K HA 0.481 4.766 4.320 -0.057 0.000 0.253 81 K C -0.816 175.817 176.600 0.055 0.000 0.932 81 K CA -0.616 55.702 56.287 0.051 0.000 0.795 81 K CB 1.693 34.236 32.500 0.072 0.000 1.159 81 K HN 0.557 nan 8.250 nan 0.000 0.424 82 I N 1.712 122.319 120.570 0.061 0.000 2.389 82 I HA 0.324 4.460 4.170 -0.057 0.000 0.288 82 I C -0.228 175.916 176.117 0.045 0.000 0.999 82 I CA -0.586 60.744 61.300 0.050 0.000 1.129 82 I CB 1.915 39.943 38.000 0.047 0.000 1.288 82 I HN 0.319 nan 8.210 nan 0.000 0.444 83 S N 6.553 122.281 115.700 0.046 0.000 2.566 83 S HA 0.665 5.101 4.470 -0.057 0.000 0.298 83 S C -0.354 174.263 174.600 0.028 0.000 1.083 83 S CA -0.830 57.390 58.200 0.034 0.000 0.978 83 S CB 2.229 65.451 63.200 0.036 0.000 1.073 83 S HN 0.462 nan 8.310 nan 0.000 0.491 84 M N 1.982 121.588 119.600 0.010 0.000 2.409 84 M HA 0.426 4.872 4.480 -0.057 0.000 0.329 84 M C -1.166 175.125 176.300 -0.015 0.000 1.180 84 M CA -0.798 54.503 55.300 0.002 0.000 1.053 84 M CB 0.568 33.165 32.600 -0.005 0.000 1.586 84 M HN 0.342 nan 8.290 nan 0.000 0.461 85 L N 1.604 122.816 121.223 -0.017 0.000 2.290 85 L HA 0.146 4.452 4.340 -0.057 0.000 0.284 85 L C 1.180 178.017 176.870 -0.056 0.000 1.078 85 L CA 0.542 55.360 54.840 -0.037 0.000 0.815 85 L CB 0.687 42.731 42.059 -0.026 0.000 1.162 85 L HN 0.763 nan 8.230 nan 0.000 0.435 86 E N 2.442 122.592 120.200 -0.082 0.000 2.086 86 E HA -0.023 4.293 4.350 -0.057 0.000 0.190 86 E C 0.038 176.574 176.600 -0.107 0.000 0.975 86 E CA 0.649 56.997 56.400 -0.087 0.000 0.813 86 E CB 0.507 30.145 29.700 -0.103 0.000 0.768 86 E HN 0.463 nan 8.360 nan 0.000 0.457 87 K N -0.149 120.172 120.400 -0.133 0.000 2.589 87 K HA 0.342 4.627 4.320 -0.057 0.000 0.265 87 K C -1.899 174.556 176.600 -0.241 0.000 0.935 87 K CA -0.315 55.833 56.287 -0.232 0.000 0.850 87 K CB 1.162 33.467 32.500 -0.325 0.000 1.372 87 K HN -0.001 nan 8.250 nan 0.000 0.420 88 I N 4.065 124.449 120.570 -0.311 0.000 2.437 88 I HA 0.391 4.527 4.170 -0.057 0.000 0.298 88 I C -0.903 174.982 176.117 -0.386 0.000 0.984 88 I CA -0.843 60.353 61.300 -0.173 0.000 1.214 88 I CB 0.981 38.933 38.000 -0.080 0.000 1.365 88 I HN 0.540 nan 8.210 nan 0.000 0.469 89 Y N 6.135 126.529 120.300 0.156 0.000 2.326 89 Y HA 0.542 5.058 4.550 -0.058 0.000 0.329 89 Y C -0.176 175.948 175.900 0.373 0.000 0.973 89 Y CA -0.564 57.672 58.100 0.227 0.000 1.162 89 Y CB 1.145 39.741 38.460 0.227 0.000 1.147 89 Y HN 0.300 nan 8.280 nan 0.000 0.456 90 I N 2.263 123.052 120.570 0.366 0.000 2.498 90 I HA 0.232 4.367 4.170 -0.057 0.000 0.301 90 I C 0.155 176.340 176.117 0.112 0.000 0.984 90 I CA -1.011 60.414 61.300 0.209 0.000 1.204 90 I CB 1.263 39.326 38.000 0.105 0.000 1.362 90 I HN 0.645 nan 8.210 nan 0.000 0.471 91 H N 7.290 126.105 119.070 -0.425 0.000 3.094 91 H HA 0.008 4.529 4.556 -0.058 0.000 0.320 91 H C -1.504 173.725 175.328 -0.165 0.000 1.000 91 H CA -0.641 54.963 56.048 -0.740 0.000 1.413 91 H CB 0.940 30.197 29.762 -0.842 0.000 1.405 91 H HN 0.286 nan 8.280 nan 0.000 0.586 92 P HA -0.131 nan 4.420 nan 0.000 0.222 92 P C 0.194 177.612 177.300 0.197 0.000 1.147 92 P CA 1.304 64.475 63.100 0.118 0.000 0.790 92 P CB 0.357 32.105 31.700 0.081 0.000 0.780 93 R N -1.548 119.170 120.500 0.363 0.000 2.586 93 R HA 0.138 4.444 4.340 -0.057 0.000 0.336 93 R C 0.135 176.472 176.300 0.062 0.000 1.060 93 R CA -0.740 55.456 56.100 0.159 0.000 1.079 93 R CB -0.430 29.933 30.300 0.105 0.000 1.317 93 R HN 0.108 nan 8.270 nan 0.000 0.568 94 Y N 2.306 122.606 120.300 -0.001 0.000 2.805 94 Y HA -0.089 4.428 4.550 -0.056 0.000 0.331 94 Y C 0.035 175.923 175.900 -0.021 0.000 1.241 94 Y CA -0.400 57.680 58.100 -0.033 0.000 1.546 94 Y CB 0.099 38.597 38.460 0.063 0.000 1.248 94 Y HN -0.054 nan 8.280 nan 0.000 0.559 95 N N 8.605 127.087 118.700 -0.363 0.000 2.949 95 N HA 0.043 4.748 4.740 -0.057 0.000 0.243 95 N C -0.341 174.807 175.510 -0.604 0.000 1.113 95 N CA -0.671 52.075 53.050 -0.507 0.000 0.980 95 N CB -0.277 38.024 38.487 -0.310 0.000 1.256 95 N HN 0.788 nan 8.380 nan 0.000 0.508 96 W N 3.284 124.071 121.300 -0.855 0.000 2.979 96 W HA 0.166 4.792 4.660 -0.057 0.000 0.425 96 W C 0.883 177.209 176.519 -0.321 0.000 0.884 96 W CA -0.589 56.392 57.345 -0.608 0.000 2.044 96 W CB -0.816 28.312 29.460 -0.554 0.000 0.872 96 W HN 0.509 nan 8.180 nan 0.000 0.759 97 E N 3.352 123.351 120.200 -0.336 0.000 2.154 97 E HA -0.363 3.953 4.350 -0.057 0.000 0.240 97 E C 1.099 177.522 176.600 -0.295 0.000 1.059 97 E CA 3.104 59.342 56.400 -0.270 0.000 0.954 97 E CB -0.322 29.228 29.700 -0.251 0.000 0.842 97 E HN 0.410 nan 8.360 nan 0.000 0.508 98 N N -0.414 118.098 118.700 -0.314 0.000 2.238 98 N HA 0.098 4.804 4.740 -0.057 0.000 0.235 98 N C 0.287 175.551 175.510 -0.410 0.000 1.209 98 N CA 0.211 53.005 53.050 -0.426 0.000 0.879 98 N CB 0.291 38.560 38.487 -0.364 0.000 1.136 98 N HN 0.446 nan 8.380 nan 0.000 0.517 99 L N -0.878 120.197 121.223 -0.246 0.000 4.291 99 L HA -0.232 4.074 4.340 -0.057 0.000 0.413 99 L C -0.460 176.451 176.870 0.069 0.000 1.162 99 L CA 0.598 55.421 54.840 -0.027 0.000 0.961 99 L CB -1.700 40.345 42.059 -0.025 0.000 2.095 99 L HN 0.230 nan 8.230 nan 0.000 0.838 100 D N 1.595 121.975 120.400 -0.033 0.000 2.506 100 D HA 0.096 4.702 4.640 -0.057 0.000 0.234 100 D C 0.897 177.218 176.300 0.034 0.000 1.143 100 D CA 0.563 54.564 54.000 0.002 0.000 0.871 100 D CB 0.419 41.176 40.800 -0.071 0.000 1.190 100 D HN 0.203 nan 8.370 nan 0.000 0.459 101 R N 1.393 121.886 120.500 -0.012 0.000 3.264 101 R HA -0.220 4.085 4.340 -0.057 0.000 0.251 101 R C -0.713 175.598 176.300 0.018 0.000 0.971 101 R CA 0.437 56.455 56.100 -0.137 0.000 0.658 101 R CB -1.733 28.273 30.300 -0.491 0.000 1.095 101 R HN 0.410 nan 8.270 nan 0.000 0.443 102 D N 1.426 121.900 120.400 0.125 0.000 2.508 102 D HA 0.364 4.970 4.640 -0.057 0.000 0.224 102 D C -0.194 176.111 176.300 0.007 0.000 1.171 102 D CA 0.117 54.185 54.000 0.113 0.000 1.006 102 D CB 0.124 41.086 40.800 0.271 0.000 1.073 102 D HN 0.406 nan 8.370 nan 0.000 0.513 103 I N 1.135 121.637 120.570 -0.112 0.000 2.775 103 I HA 0.635 4.771 4.170 -0.057 0.000 0.295 103 I C -1.877 174.206 176.117 -0.057 0.000 1.287 103 I CA -0.548 60.740 61.300 -0.021 0.000 1.029 103 I CB 1.700 39.737 38.000 0.061 0.000 1.282 103 I HN 0.276 nan 8.210 nan 0.000 0.426 104 A N 7.079 129.981 122.820 0.136 0.000 2.549 104 A HA 0.823 5.109 4.320 -0.057 0.000 0.297 104 A C -2.055 175.788 177.584 0.431 0.000 1.061 104 A CA -0.517 51.689 52.037 0.283 0.000 0.690 104 A CB 1.714 20.782 19.000 0.114 0.000 1.287 104 A HN 0.621 nan 8.150 nan 0.000 0.402 105 L N 1.234 122.801 121.223 0.574 0.000 2.330 105 L HA 0.715 5.020 4.340 -0.057 0.000 0.271 105 L C -0.327 176.858 176.870 0.525 0.000 1.013 105 L CA -0.373 54.769 54.840 0.504 0.000 0.816 105 L CB 1.929 44.231 42.059 0.405 0.000 1.287 105 L HN 0.741 nan 8.230 nan 0.000 0.435 106 M N 2.853 122.728 119.600 0.459 0.000 2.259 106 M HA 0.398 4.843 4.480 -0.057 0.000 0.304 106 M C -0.816 175.544 176.300 0.101 0.000 1.019 106 M CA -0.491 54.971 55.300 0.271 0.000 0.922 106 M CB 2.250 34.943 32.600 0.155 0.000 1.600 106 M HN 0.358 nan 8.290 nan 0.000 0.433 107 K N 4.096 124.393 120.400 -0.171 0.000 2.211 107 K HA 0.594 4.879 4.320 -0.057 0.000 0.275 107 K C -1.155 175.235 176.600 -0.349 0.000 1.024 107 K CA -0.452 55.407 56.287 -0.712 0.000 0.887 107 K CB 0.979 32.910 32.500 -0.947 0.000 1.084 107 K HN 0.731 nan 8.250 nan 0.000 0.463 108 L N 4.532 125.559 121.223 -0.326 0.000 2.418 108 L HA 0.177 4.483 4.340 -0.057 0.000 0.265 108 L C 1.576 178.358 176.870 -0.147 0.000 1.143 108 L CA -0.394 54.349 54.840 -0.162 0.000 0.809 108 L CB 0.815 42.815 42.059 -0.098 0.000 1.124 108 L HN 0.711 nan 8.230 nan 0.000 0.456 109 K N 1.108 121.455 120.400 -0.087 0.000 2.097 109 K HA -0.052 4.234 4.320 -0.057 0.000 0.206 109 K C 0.010 176.574 176.600 -0.061 0.000 1.049 109 K CA 1.415 57.661 56.287 -0.067 0.000 0.933 109 K CB 0.114 32.589 32.500 -0.042 0.000 0.717 109 K HN 0.514 nan 8.250 nan 0.000 0.442 110 K N 0.438 120.807 120.400 -0.053 0.000 2.426 110 K HA 0.335 4.620 4.320 -0.057 0.000 0.251 110 K C -2.812 173.761 176.600 -0.045 0.000 0.941 110 K CA -2.193 54.069 56.287 -0.043 0.000 0.808 110 K CB 1.868 34.352 32.500 -0.027 0.000 1.265 110 K HN -0.234 nan 8.250 nan 0.000 0.432 111 P HA 0.005 nan 4.420 nan 0.000 0.269 111 P C -0.654 176.623 177.300 -0.039 0.000 1.209 111 P CA -0.464 62.604 63.100 -0.054 0.000 0.776 111 P CB 0.608 32.261 31.700 -0.079 0.000 0.876 112 V N 2.267 122.175 119.914 -0.010 0.000 2.644 112 V HA 0.591 4.677 4.120 -0.057 0.000 0.295 112 V C -0.136 175.945 176.094 -0.021 0.000 1.053 112 V CA -0.729 61.593 62.300 0.038 0.000 0.987 112 V CB 1.052 32.955 31.823 0.133 0.000 1.006 112 V HN 0.693 nan 8.190 nan 0.000 0.472 113 A N 6.330 129.161 122.820 0.019 0.000 2.320 113 A HA 0.629 4.915 4.320 -0.057 0.000 0.287 113 A C -0.360 177.337 177.584 0.189 0.000 1.181 113 A CA -0.374 51.659 52.037 -0.006 0.000 0.831 113 A CB -0.087 18.923 19.000 0.017 0.000 1.102 113 A HN 0.649 nan 8.150 nan 0.000 0.513 114 F N 1.714 121.692 119.950 0.047 0.000 2.490 114 F HA 0.452 4.943 4.527 -0.060 0.000 0.336 114 F C 1.379 177.224 175.800 0.075 0.000 1.178 114 F CA 0.130 58.171 58.000 0.069 0.000 1.301 114 F CB 0.792 39.833 39.000 0.068 0.000 1.175 114 F HN 0.791 nan 8.300 nan 0.000 0.593 115 S N -0.423 115.439 115.700 0.270 0.000 2.800 115 S HA 0.325 4.760 4.470 -0.057 0.000 0.293 115 S C 0.076 174.652 174.600 -0.040 0.000 1.209 115 S CA -0.708 57.563 58.200 0.119 0.000 0.884 115 S CB 1.182 64.470 63.200 0.146 0.000 1.244 115 S HN 0.323 nan 8.310 nan 0.000 0.540 116 D N -0.041 120.189 120.400 -0.283 0.000 2.264 116 D HA 0.080 4.686 4.640 -0.057 0.000 0.208 116 D C 0.656 176.564 176.300 -0.652 0.000 0.966 116 D CA 1.412 55.066 54.000 -0.577 0.000 0.864 116 D CB -0.261 39.985 40.800 -0.923 0.000 0.933 116 D HN 0.589 nan 8.370 nan 0.000 0.499 117 Y N -0.726 119.552 120.300 -0.037 0.000 2.481 117 Y HA 0.375 4.909 4.550 -0.026 0.000 0.247 117 Y C 0.581 176.451 175.900 -0.051 0.000 1.151 117 Y CA -0.236 57.823 58.100 -0.068 0.000 1.238 117 Y CB 0.801 39.232 38.460 -0.049 0.000 1.179 117 Y HN -0.204 nan 8.280 nan 0.000 0.524 118 I N 0.397 121.027 120.570 0.100 0.000 2.468 118 I HA 0.368 4.504 4.170 -0.057 0.000 0.284 118 I C -1.291 174.848 176.117 0.037 0.000 1.038 118 I CA -0.521 60.841 61.300 0.104 0.000 1.083 118 I CB 1.617 39.732 38.000 0.191 0.000 1.223 118 I HN 0.043 nan 8.210 nan 0.000 0.443 119 H N 6.954 125.904 119.070 -0.200 0.000 3.123 119 H HA 0.395 4.915 4.556 -0.059 0.000 0.346 119 H C -2.957 172.269 175.328 -0.169 0.000 1.138 119 H CA -0.883 54.915 56.048 -0.417 0.000 1.273 119 H CB 3.100 32.728 29.762 -0.223 0.000 1.926 119 H HN 0.211 nan 8.280 nan 0.000 0.524 120 P HA 0.152 nan 4.420 nan 0.000 0.281 120 P C -0.667 176.677 177.300 0.074 0.000 1.249 120 P CA -0.397 62.644 63.100 -0.099 0.000 0.810 120 P CB 1.847 33.430 31.700 -0.196 0.000 1.008 121 V N 2.451 122.325 119.914 -0.066 0.000 2.863 121 V HA 0.263 4.348 4.120 -0.057 0.000 0.307 121 V C -0.065 175.831 176.094 -0.330 0.000 1.061 121 V CA -0.405 61.568 62.300 -0.546 0.000 1.024 121 V CB 1.183 32.349 31.823 -1.095 0.000 1.049 121 V HN 0.692 nan 8.190 nan 0.000 0.471 122 C N 5.026 124.072 119.300 -0.423 0.000 2.443 122 C HA 0.518 4.944 4.460 -0.057 0.000 0.369 122 C C 0.146 175.067 174.990 -0.114 0.000 1.241 122 C CA -0.846 57.974 59.018 -0.329 0.000 2.413 122 C CB 0.099 27.386 27.740 -0.755 0.000 2.451 122 C HN 0.723 nan 8.230 nan 0.000 0.595 123 L N 3.739 124.999 121.223 0.061 0.000 2.322 123 L HA 0.430 4.736 4.340 -0.057 0.000 0.279 123 L C -1.959 175.135 176.870 0.372 0.000 1.036 123 L CA -1.460 53.502 54.840 0.204 0.000 0.807 123 L CB 1.251 43.400 42.059 0.149 0.000 1.226 123 L HN 0.439 nan 8.230 nan 0.000 0.433 124 P HA 0.096 nan 4.420 nan 0.000 0.271 124 P C -1.475 175.951 177.300 0.209 0.000 1.218 124 P CA -0.385 62.836 63.100 0.202 0.000 0.780 124 P CB 0.625 32.371 31.700 0.075 0.000 0.901 125 D N -0.025 120.381 120.400 0.011 0.000 2.387 125 D HA 0.224 4.829 4.640 -0.057 0.000 0.255 125 D C 1.402 177.464 176.300 -0.397 0.000 1.081 125 D CA -0.905 53.102 54.000 0.012 0.000 0.994 125 D CB 0.825 41.630 40.800 0.008 0.000 1.127 125 D HN 0.244 nan 8.370 nan 0.000 0.513 126 R N -0.252 119.952 120.500 -0.493 0.000 2.119 126 R HA -0.255 4.051 4.340 -0.057 0.000 0.246 126 R C 1.114 177.084 176.300 -0.550 0.000 1.146 126 R CA 1.741 57.297 56.100 -0.905 0.000 0.962 126 R CB -0.051 30.097 30.300 -0.253 0.000 0.863 126 R HN 0.525 nan 8.270 nan 0.000 0.442 127 E N -0.136 119.871 120.200 -0.321 0.000 2.072 127 E HA -0.016 4.299 4.350 -0.057 0.000 0.190 127 E C 0.317 176.749 176.600 -0.280 0.000 0.982 127 E CA 1.051 57.306 56.400 -0.242 0.000 0.803 127 E CB -0.114 29.491 29.700 -0.157 0.000 0.755 127 E HN 0.142 nan 8.360 nan 0.000 0.453 128 T N 1.592 115.941 114.554 -0.341 0.000 2.793 128 T HA 0.111 4.427 4.350 -0.057 0.000 0.289 128 T C 0.880 175.356 174.700 -0.372 0.000 0.956 128 T CA 0.598 62.453 62.100 -0.408 0.000 1.177 128 T CB 0.049 68.503 68.868 -0.689 0.000 0.897 128 T HN 0.229 nan 8.240 nan 0.000 0.533 129 L N 1.723 122.848 121.223 -0.164 0.000 2.208 129 L HA -0.142 4.163 4.340 -0.057 0.000 0.478 129 L C 0.565 177.312 176.870 -0.204 0.000 0.724 129 L CA 0.373 55.166 54.840 -0.078 0.000 2.975 129 L CB -0.920 41.090 42.059 -0.080 0.000 0.837 129 L HN 0.521 nan 8.230 nan 0.000 0.703 130 L N 2.850 123.896 121.223 -0.295 0.000 2.382 130 L HA 0.153 4.459 4.340 -0.057 0.000 0.259 130 L C 0.328 176.958 176.870 -0.400 0.000 1.291 130 L CA 0.680 55.290 54.840 -0.383 0.000 1.176 130 L CB -0.033 41.778 42.059 -0.415 0.000 1.373 130 L HN 0.202 nan 8.230 nan 0.000 0.426 131 Q N 1.457 120.945 119.800 -0.520 0.000 2.356 131 Q HA 0.575 4.881 4.340 -0.057 0.000 0.270 131 Q C -0.222 175.550 176.000 -0.380 0.000 1.058 131 Q CA -0.896 54.570 55.803 -0.560 0.000 0.802 131 Q CB 2.709 30.845 28.738 -1.002 0.000 1.303 131 Q HN 0.531 nan 8.270 nan 0.000 0.444 132 A N 0.925 123.606 122.820 -0.232 0.000 2.584 132 A HA 0.351 4.637 4.320 -0.057 0.000 0.239 132 A C 1.257 178.827 177.584 -0.023 0.000 1.043 132 A CA 1.342 53.308 52.037 -0.119 0.000 0.756 132 A CB -0.666 18.276 19.000 -0.097 0.000 0.963 132 A HN 1.097 nan 8.150 nan 0.000 0.511 133 G N 0.810 109.634 108.800 0.041 0.000 2.284 133 G HA2 -0.236 3.689 3.960 -0.057 0.000 0.230 133 G HA3 -0.236 3.689 3.960 -0.057 0.000 0.230 133 G C 0.114 175.146 174.900 0.220 0.000 1.021 133 G CA 0.363 45.538 45.100 0.124 0.000 0.619 133 G HN 0.836 nan 8.290 nan 0.000 0.510 134 Y N 2.302 122.571 120.300 -0.051 0.000 2.442 134 Y HA 0.514 5.029 4.550 -0.058 0.000 0.330 134 Y C 1.205 177.089 175.900 -0.027 0.000 1.129 134 Y CA -0.454 57.617 58.100 -0.049 0.000 1.365 134 Y CB 0.588 39.003 38.460 -0.074 0.000 1.233 134 Y HN 0.144 nan 8.280 nan 0.000 0.529 135 K N 1.880 122.323 120.400 0.071 0.000 2.118 135 K HA 0.646 4.931 4.320 -0.057 0.000 0.267 135 K C 0.387 176.975 176.600 -0.020 0.000 0.991 135 K CA -0.494 55.812 56.287 0.032 0.000 0.916 135 K CB 1.332 33.830 32.500 -0.004 0.000 1.041 135 K HN 0.864 nan 8.250 nan 0.000 0.455 136 G N 0.951 109.661 108.800 -0.149 0.000 3.013 136 G HA2 0.537 4.463 3.960 -0.057 0.000 0.278 136 G HA3 0.537 4.463 3.960 -0.057 0.000 0.278 136 G C -1.395 173.141 174.900 -0.606 0.000 1.353 136 G CA -0.620 44.105 45.100 -0.626 0.000 1.043 136 G HN 0.503 nan 8.290 nan 0.000 0.523 137 R N -0.585 119.521 120.500 -0.655 0.000 2.575 137 R HA 0.606 4.912 4.340 -0.057 0.000 0.293 137 R C -1.646 174.484 176.300 -0.283 0.000 0.983 137 R CA -0.406 55.519 56.100 -0.291 0.000 0.887 137 R CB 2.104 32.374 30.300 -0.050 0.000 1.184 137 R HN 0.339 nan 8.270 nan 0.000 0.445 138 V N 3.007 122.853 119.914 -0.113 0.000 2.555 138 V HA 0.558 4.644 4.120 -0.057 0.000 0.302 138 V C -0.209 175.891 176.094 0.010 0.000 1.038 138 V CA -0.673 61.646 62.300 0.031 0.000 0.887 138 V CB 1.937 33.878 31.823 0.197 0.000 0.991 138 V HN 0.983 nan 8.190 nan 0.000 0.434 139 T N 0.347 114.902 114.554 0.001 0.000 2.900 139 T HA 0.957 5.272 4.350 -0.057 0.000 0.295 139 T C -0.210 174.403 174.700 -0.145 0.000 1.044 139 T CA -0.338 61.698 62.100 -0.106 0.000 0.995 139 T CB 2.121 70.888 68.868 -0.168 0.000 1.072 139 T HN 1.446 nan 8.240 nan 0.000 0.473 140 G N -0.119 108.512 108.800 -0.281 0.000 2.368 140 G HA2 0.413 4.339 3.960 -0.057 0.000 0.293 140 G HA3 0.413 4.339 3.960 -0.057 0.000 0.293 140 G C -1.232 173.480 174.900 -0.314 0.000 1.467 140 G CA -0.868 44.067 45.100 -0.276 0.000 0.804 140 G HN 0.672 nan 8.290 nan 0.000 0.535 141 W N 1.206 122.532 121.300 0.044 0.000 3.194 141 W HA 0.394 5.022 4.660 -0.053 0.000 0.408 141 W C 0.984 177.526 176.519 0.040 0.000 1.072 141 W CA -0.122 57.239 57.345 0.027 0.000 1.953 141 W CB 0.800 30.275 29.460 0.025 0.000 1.091 141 W HN 0.780 nan 8.180 nan 0.000 0.699 142 G N 1.220 110.138 108.800 0.196 0.000 2.563 142 G HA2 0.065 3.991 3.960 -0.057 0.000 0.283 142 G HA3 0.065 3.991 3.960 -0.057 0.000 0.283 142 G C 0.235 175.203 174.900 0.114 0.000 1.309 142 G CA -0.590 44.602 45.100 0.154 0.000 1.022 142 G HN -0.119 nan 8.290 nan 0.000 0.501 143 N N -0.448 118.309 118.700 0.096 0.000 2.353 143 N HA -0.019 4.687 4.740 -0.057 0.000 0.248 143 N C 1.406 176.954 175.510 0.065 0.000 1.240 143 N CA -0.053 53.042 53.050 0.076 0.000 0.862 143 N CB 1.131 39.657 38.487 0.066 0.000 1.086 143 N HN 0.324 nan 8.380 nan 0.000 0.453 144 L N 0.590 121.846 121.223 0.056 0.000 2.395 144 L HA 0.014 4.319 4.340 -0.057 0.000 0.218 144 L C 0.485 177.381 176.870 0.042 0.000 1.130 144 L CA 0.977 55.845 54.840 0.046 0.000 0.826 144 L CB -0.170 41.913 42.059 0.040 0.000 0.941 144 L HN 0.509 nan 8.230 nan 0.000 0.451 145 K N -1.051 119.374 120.400 0.042 0.000 2.578 145 K HA 0.327 4.613 4.320 -0.057 0.000 0.287 145 K C -0.894 175.729 176.600 0.039 0.000 1.010 145 K CA -0.879 55.430 56.287 0.037 0.000 0.889 145 K CB 1.777 34.295 32.500 0.031 0.000 1.514 145 K HN -0.220 nan 8.250 nan 0.000 0.424 151 Q N 1.774 121.605 119.800 0.051 0.000 2.316 151 Q HA 0.535 4.840 4.340 -0.057 0.000 0.264 151 Q C -2.501 173.539 176.000 0.066 0.000 0.987 151 Q CA -1.804 54.039 55.803 0.067 0.000 0.852 151 Q CB 2.853 31.631 28.738 0.066 0.000 1.287 151 Q HN 0.230 nan 8.270 nan 0.000 0.448 152 P HA 0.048 nan 4.420 nan 0.000 0.279 152 P C -0.027 177.319 177.300 0.076 0.000 1.252 152 P CA -0.254 62.889 63.100 0.072 0.000 0.811 152 P CB 1.779 33.525 31.700 0.077 0.000 1.035 153 S N 0.854 116.579 115.700 0.041 0.000 2.395 153 S HA 0.040 4.476 4.470 -0.057 0.000 0.225 153 S C 0.885 175.492 174.600 0.012 0.000 1.027 153 S CA 0.881 59.095 58.200 0.024 0.000 0.965 153 S CB -0.462 62.743 63.200 0.009 0.000 0.812 153 S HN 0.455 nan 8.310 nan 0.000 0.482 154 V N -1.074 118.826 119.914 -0.023 0.000 3.158 154 V HA 0.675 4.761 4.120 -0.057 0.000 0.311 154 V C -0.271 175.762 176.094 -0.102 0.000 1.181 154 V CA -1.505 60.705 62.300 -0.150 0.000 1.054 154 V CB 0.999 32.494 31.823 -0.547 0.000 1.085 154 V HN 0.212 nan 8.190 nan 0.000 0.446 155 L N 2.534 123.620 121.223 -0.227 0.000 2.615 155 L HA 0.205 4.510 4.340 -0.057 0.000 0.284 155 L C 0.242 176.941 176.870 -0.284 0.000 1.237 155 L CA 1.258 55.807 54.840 -0.486 0.000 0.905 155 L CB -0.180 41.580 42.059 -0.497 0.000 1.149 155 L HN 0.826 nan 8.230 nan 0.000 0.499 156 Q N 3.997 123.629 119.800 -0.280 0.000 2.266 156 Q HA 0.638 4.944 4.340 -0.057 0.000 0.261 156 Q C -1.087 174.832 176.000 -0.135 0.000 0.985 156 Q CA -0.658 55.060 55.803 -0.141 0.000 0.873 156 Q CB 2.239 30.930 28.738 -0.077 0.000 1.306 156 Q HN 0.506 nan 8.270 nan 0.000 0.447 157 V N 0.938 120.807 119.914 -0.075 0.000 2.789 157 V HA 0.681 4.766 4.120 -0.057 0.000 0.311 157 V C -0.706 175.381 176.094 -0.012 0.000 1.073 157 V CA -0.848 61.417 62.300 -0.059 0.000 0.921 157 V CB 2.275 34.061 31.823 -0.063 0.000 1.009 157 V HN 0.511 nan 8.190 nan 0.000 0.426 158 V N 3.470 123.387 119.914 0.005 0.000 2.851 158 V HA 0.604 4.690 4.120 -0.057 0.000 0.307 158 V C -1.315 174.799 176.094 0.033 0.000 1.129 158 V CA -0.512 61.813 62.300 0.043 0.000 0.932 158 V CB 2.572 34.440 31.823 0.075 0.000 1.024 158 V HN 0.958 nan 8.190 nan 0.000 0.426 159 N N 5.959 124.693 118.700 0.056 0.000 2.456 159 N HA 0.751 5.456 4.740 -0.057 0.000 0.288 159 N C -1.168 174.369 175.510 0.046 0.000 1.059 159 N CA -0.178 52.889 53.050 0.028 0.000 0.946 159 N CB 1.846 40.363 38.487 0.051 0.000 1.150 159 N HN 0.599 nan 8.380 nan 0.000 0.479 160 L N 2.230 123.434 121.223 -0.031 0.000 2.455 160 L HA 0.506 4.811 4.340 -0.057 0.000 0.264 160 L C -2.501 174.324 176.870 -0.075 0.000 0.968 160 L CA -1.837 52.927 54.840 -0.126 0.000 0.827 160 L CB 3.240 45.308 42.059 0.016 0.000 1.317 160 L HN 0.277 nan 8.230 nan 0.000 0.407 161 P HA 0.262 nan 4.420 nan 0.000 0.279 161 P C -0.335 176.955 177.300 -0.017 0.000 1.239 161 P CA -0.243 62.807 63.100 -0.083 0.000 0.789 161 P CB 1.178 32.791 31.700 -0.144 0.000 0.933 162 I N 2.069 122.659 120.570 0.033 0.000 2.813 162 I HA 0.045 4.180 4.170 -0.057 0.000 0.287 162 I C 0.645 176.707 176.117 -0.092 0.000 1.196 162 I CA 0.107 61.380 61.300 -0.044 0.000 1.421 162 I CB 0.457 38.379 38.000 -0.130 0.000 1.365 162 I HN 0.071 nan 8.210 nan 0.000 0.591 163 V N 4.946 124.768 119.914 -0.153 0.000 2.715 163 V HA 0.205 4.290 4.120 -0.057 0.000 0.310 163 V C -0.241 175.734 176.094 -0.198 0.000 1.054 163 V CA -0.880 61.282 62.300 -0.230 0.000 0.928 163 V CB 1.892 33.421 31.823 -0.490 0.000 1.007 163 V HN 0.650 nan 8.190 nan 0.000 0.437 164 E N 1.902 122.004 120.200 -0.162 0.000 2.442 164 E HA 0.073 4.388 4.350 -0.057 0.000 0.262 164 E C 1.040 177.575 176.600 -0.108 0.000 1.004 164 E CA 0.138 56.470 56.400 -0.114 0.000 0.928 164 E CB 0.377 30.028 29.700 -0.082 0.000 0.937 164 E HN 0.519 nan 8.360 nan 0.000 0.446 165 R N 3.837 124.303 120.500 -0.057 0.000 2.083 165 R HA -0.129 4.177 4.340 -0.057 0.000 0.237 165 R C -0.840 175.457 176.300 -0.004 0.000 1.137 165 R CA 1.577 57.669 56.100 -0.014 0.000 0.951 165 R CB -0.903 29.408 30.300 0.018 0.000 0.851 165 R HN 0.481 nan 8.270 nan 0.000 0.434 166 P HA -0.117 nan 4.420 nan 0.000 0.216 166 P C 1.254 178.554 177.300 -0.001 0.000 1.150 166 P CA 1.061 64.164 63.100 0.006 0.000 0.837 166 P CB -0.010 31.691 31.700 0.002 0.000 0.786 167 V N -0.417 119.467 119.914 -0.050 0.000 2.358 167 V HA -0.250 3.835 4.120 -0.057 0.000 0.246 167 V C 2.689 178.724 176.094 -0.099 0.000 1.047 167 V CA 1.845 64.098 62.300 -0.079 0.000 1.035 167 V CB -1.580 30.142 31.823 -0.168 0.000 0.658 167 V HN 0.177 nan 8.190 nan 0.000 0.452 168 c N -0.039 118.472 118.600 -0.148 0.000 2.413 168 c HA -0.193 4.342 4.570 -0.057 0.000 0.277 168 c C 2.788 177.005 174.090 0.211 0.000 1.228 168 c CA 1.210 57.509 56.329 -0.050 0.000 1.731 168 c CB -0.976 41.498 42.510 -0.060 0.000 2.042 168 c HN 0.532 nan 8.230 nan 0.000 0.468 169 K N 0.449 120.940 120.400 0.151 0.000 2.057 169 K HA -0.130 4.156 4.320 -0.057 0.000 0.207 169 K C 1.321 178.007 176.600 0.144 0.000 1.049 169 K CA 1.502 57.887 56.287 0.162 0.000 0.931 169 K CB -0.272 32.291 32.500 0.106 0.000 0.714 169 K HN 0.431 nan 8.250 nan 0.000 0.440 170 D N -0.032 120.436 120.400 0.113 0.000 2.378 170 D HA -0.068 4.538 4.640 -0.057 0.000 0.227 170 D C 1.452 177.839 176.300 0.145 0.000 1.012 170 D CA 0.735 54.799 54.000 0.107 0.000 0.905 170 D CB 0.126 40.974 40.800 0.080 0.000 0.895 170 D HN 0.172 nan 8.370 nan 0.000 0.532 171 S N -1.701 114.124 115.700 0.209 0.000 2.556 171 S HA 0.110 4.546 4.470 -0.057 0.000 0.216 171 S C 0.777 175.521 174.600 0.239 0.000 0.970 171 S CA -0.262 58.093 58.200 0.258 0.000 0.912 171 S CB 0.581 64.035 63.200 0.423 0.000 0.790 171 S HN 0.040 nan 8.310 nan 0.000 0.504 172 T N 0.201 114.882 114.554 0.212 0.000 2.853 172 T HA 0.463 4.779 4.350 -0.057 0.000 0.311 172 T C -0.120 174.645 174.700 0.107 0.000 1.307 172 T CA -0.787 61.420 62.100 0.179 0.000 1.019 172 T CB 1.547 70.561 68.868 0.244 0.000 1.264 172 T HN 0.157 nan 8.240 nan 0.000 0.497 173 R N 1.597 122.134 120.500 0.062 0.000 2.276 173 R HA 0.334 4.639 4.340 -0.057 0.000 0.196 173 R C 0.554 176.842 176.300 -0.019 0.000 0.961 173 R CA 0.146 56.257 56.100 0.020 0.000 1.024 173 R CB -0.056 30.247 30.300 0.003 0.000 0.940 173 R HN 0.510 nan 8.270 nan 0.000 0.480 174 I N 1.538 122.085 120.570 -0.038 0.000 2.638 174 I HA 0.019 4.155 4.170 -0.057 0.000 0.286 174 I C 0.802 176.867 176.117 -0.087 0.000 1.088 174 I CA -0.322 60.892 61.300 -0.144 0.000 1.397 174 I CB 0.584 38.366 38.000 -0.364 0.000 1.414 174 I HN -0.024 nan 8.210 nan 0.000 0.566 175 R N 5.999 126.428 120.500 -0.118 0.000 2.316 175 R HA 0.294 4.599 4.340 -0.057 0.000 0.314 175 R C -0.832 175.449 176.300 -0.031 0.000 1.069 175 R CA -0.517 55.548 56.100 -0.059 0.000 0.959 175 R CB 0.378 30.636 30.300 -0.071 0.000 0.987 175 R HN 0.420 nan 8.270 nan 0.000 0.446 176 I N 4.053 124.651 120.570 0.048 0.000 2.440 176 I HA 0.205 4.340 4.170 -0.057 0.000 0.294 176 I C 0.918 177.097 176.117 0.102 0.000 0.995 176 I CA -0.179 61.196 61.300 0.125 0.000 1.306 176 I CB 1.299 39.427 38.000 0.214 0.000 1.407 176 I HN 0.768 nan 8.210 nan 0.000 0.501 177 T N -0.132 114.496 114.554 0.123 0.000 2.910 177 T HA 0.372 4.688 4.350 -0.057 0.000 0.287 177 T C 0.506 175.274 174.700 0.114 0.000 1.050 177 T CA -0.640 61.510 62.100 0.083 0.000 1.011 177 T CB 1.728 70.623 68.868 0.046 0.000 1.195 177 T HN 0.409 nan 8.240 nan 0.000 0.540 178 D N 0.440 120.882 120.400 0.070 0.000 2.350 178 D HA -0.020 4.586 4.640 -0.057 0.000 0.216 178 D C 0.986 177.324 176.300 0.063 0.000 0.968 178 D CA 0.622 54.660 54.000 0.063 0.000 0.894 178 D CB -0.120 40.684 40.800 0.007 0.000 0.909 178 D HN 0.453 nan 8.370 nan 0.000 0.520 179 N N -0.098 118.651 118.700 0.081 0.000 2.314 179 N HA 0.093 4.799 4.740 -0.057 0.000 0.200 179 N C 0.134 175.791 175.510 0.244 0.000 1.135 179 N CA 0.199 53.315 53.050 0.109 0.000 0.835 179 N CB 0.559 39.068 38.487 0.037 0.000 0.989 179 N HN 0.276 nan 8.380 nan 0.000 0.478 180 M N 0.088 119.860 119.600 0.287 0.000 2.619 180 M HA 0.482 4.928 4.480 -0.057 0.000 0.297 180 M C -1.100 175.409 176.300 0.347 0.000 1.229 180 M CA -1.079 54.394 55.300 0.288 0.000 0.860 180 M CB 2.488 35.286 32.600 0.330 0.000 1.741 180 M HN -0.060 nan 8.290 nan 0.000 0.462 181 F N -0.095 119.931 119.950 0.127 0.000 2.613 181 F HA 0.907 5.399 4.527 -0.058 0.000 0.314 181 F C -0.911 174.772 175.800 -0.194 0.000 1.075 181 F CA -1.438 56.538 58.000 -0.040 0.000 0.945 181 F CB 0.863 39.763 39.000 -0.166 0.000 1.310 181 F HN 0.844 nan 8.300 nan 0.000 0.467 182 c N 1.801 120.269 118.600 -0.221 0.000 2.562 182 c HA 1.027 5.562 4.570 -0.057 0.000 0.332 182 c C -0.511 173.446 174.090 -0.222 0.000 1.201 182 c CA -0.066 55.897 56.329 -0.610 0.000 1.803 182 c CB 0.759 42.439 42.510 -1.382 0.000 2.328 182 c HN 1.559 nan 8.230 nan 0.000 0.500 183 A N 1.414 124.166 122.820 -0.114 0.000 2.488 183 A HA 0.711 4.996 4.320 -0.057 0.000 0.298 183 A C -1.542 176.133 177.584 0.151 0.000 1.044 183 A CA -0.416 51.633 52.037 0.019 0.000 0.693 183 A CB 0.604 19.611 19.000 0.011 0.000 1.272 183 A HN 0.889 nan 8.150 nan 0.000 0.402 184 Y N 1.376 121.780 120.300 0.173 0.000 2.336 184 Y HA 0.237 4.752 4.550 -0.058 0.000 0.331 184 Y C 1.589 177.587 175.900 0.163 0.000 1.211 184 Y CA 0.199 58.389 58.100 0.150 0.000 1.346 184 Y CB 1.091 39.597 38.460 0.077 0.000 1.271 184 Y HN 0.746 nan 8.280 nan 0.000 0.538 185 K N 1.670 122.290 120.400 0.366 0.000 2.432 185 K HA -0.030 4.255 4.320 -0.057 0.000 0.196 185 K C 0.104 176.791 176.600 0.145 0.000 1.038 185 K CA 0.261 56.706 56.287 0.263 0.000 0.986 185 K CB -0.061 32.582 32.500 0.240 0.000 0.782 185 K HN 0.594 nan 8.250 nan 0.000 0.485 186 K N 1.354 121.548 120.400 -0.344 0.000 2.355 186 K HA -0.274 4.012 4.320 -0.057 0.000 0.431 186 K C 0.177 176.577 176.600 -0.333 0.000 1.858 186 K CA 1.377 57.365 56.287 -0.499 0.000 1.425 186 K CB -0.317 31.544 32.500 -1.066 0.000 1.203 186 K HN 0.412 nan 8.250 nan 0.000 0.676 187 R N -0.847 119.584 120.500 -0.114 0.000 3.041 187 R HA 0.799 5.105 4.340 -0.057 0.000 0.254 187 R C -0.273 176.161 176.300 0.223 0.000 1.244 187 R CA -0.709 55.465 56.100 0.124 0.000 1.023 187 R CB 1.517 31.850 30.300 0.055 0.000 1.332 187 R HN 1.029 nan 8.270 nan 0.000 0.463 188 G N 0.131 109.038 108.800 0.178 0.000 2.316 188 G HA2 0.309 4.235 3.960 -0.057 0.000 0.468 188 G HA3 0.309 4.235 3.960 -0.057 0.000 0.468 188 G C -2.136 172.846 174.900 0.137 0.000 1.523 188 G CA -0.197 44.996 45.100 0.155 0.000 0.972 188 G HN 0.744 nan 8.290 nan 0.000 0.667 189 D N -0.778 119.691 120.400 0.114 0.000 2.694 189 D HA 0.727 5.333 4.640 -0.057 0.000 0.260 189 D C 0.357 176.726 176.300 0.115 0.000 1.250 189 D CA 0.657 54.726 54.000 0.114 0.000 0.763 189 D CB 1.608 42.450 40.800 0.070 0.000 1.311 189 D HN 1.205 nan 8.370 nan 0.000 0.420 190 A N 0.250 123.150 122.820 0.134 0.000 2.280 190 A HA 0.706 4.992 4.320 -0.057 0.000 0.268 190 A C 0.103 177.731 177.584 0.074 0.000 1.111 190 A CA -0.069 52.036 52.037 0.114 0.000 0.814 190 A CB 0.561 19.640 19.000 0.132 0.000 1.093 190 A HN 0.714 nan 8.150 nan 0.000 0.498 191 c N -1.393 117.254 118.600 0.079 0.000 3.314 191 c HA 0.574 5.110 4.570 -0.057 0.000 0.344 191 c C -0.787 173.358 174.090 0.091 0.000 1.461 191 c CA -0.589 55.784 56.329 0.073 0.000 1.249 191 c CB 0.574 43.125 42.510 0.068 0.000 1.632 191 c HN 0.998 nan 8.230 nan 0.000 0.452 192 E N 0.548 120.801 120.200 0.089 0.000 2.502 192 E HA 0.393 4.708 4.350 -0.057 0.000 0.261 192 E C 1.030 177.699 176.600 0.116 0.000 0.974 192 E CA 2.133 58.595 56.400 0.104 0.000 0.936 192 E CB 0.103 29.855 29.700 0.086 0.000 0.926 192 E HN 1.380 nan 8.360 nan 0.000 0.459 193 G N 3.144 112.026 108.800 0.137 0.000 2.258 193 G HA2 -0.295 3.630 3.960 -0.057 0.000 0.233 193 G HA3 -0.295 3.630 3.960 -0.057 0.000 0.233 193 G C 0.803 175.807 174.900 0.172 0.000 1.006 193 G CA 0.244 45.433 45.100 0.149 0.000 0.620 193 G HN 0.574 nan 8.290 nan 0.000 0.511 194 D N 1.169 121.662 120.400 0.154 0.000 2.323 194 D HA 0.177 4.782 4.640 -0.057 0.000 0.209 194 D C 1.428 177.825 176.300 0.162 0.000 0.973 194 D CA 0.827 54.917 54.000 0.149 0.000 0.874 194 D CB -0.070 40.805 40.800 0.125 0.000 0.930 194 D HN 0.375 nan 8.370 nan 0.000 0.521 195 S N -0.275 115.532 115.700 0.178 0.000 2.817 195 S HA 0.160 4.595 4.470 -0.057 0.000 0.333 195 S C 1.593 176.257 174.600 0.108 0.000 1.227 195 S CA 0.986 59.301 58.200 0.193 0.000 1.027 195 S CB 0.396 63.745 63.200 0.249 0.000 0.732 195 S HN 0.522 nan 8.310 nan 0.000 0.499 196 G N 2.420 111.278 108.800 0.098 0.000 2.225 196 G HA2 -0.204 3.721 3.960 -0.057 0.000 0.254 196 G HA3 -0.204 3.721 3.960 -0.057 0.000 0.254 196 G C 0.446 175.439 174.900 0.155 0.000 0.988 196 G CA 0.096 45.247 45.100 0.085 0.000 0.625 196 G HN 1.171 nan 8.290 nan 0.000 0.527 197 G N 0.738 109.644 108.800 0.176 0.000 2.634 197 G HA2 0.591 4.517 3.960 -0.057 0.000 0.255 197 G HA3 0.591 4.517 3.960 -0.057 0.000 0.255 197 G C -2.130 172.909 174.900 0.232 0.000 1.205 197 G CA -0.209 45.005 45.100 0.189 0.000 0.884 197 G HN 0.378 nan 8.290 nan 0.000 0.549 198 P HA 0.323 nan 4.420 nan 0.000 0.290 198 P C -1.439 176.025 177.300 0.273 0.000 1.275 198 P CA -0.698 62.553 63.100 0.252 0.000 0.841 198 P CB 1.628 33.456 31.700 0.214 0.000 1.042 199 F N 4.634 124.671 119.950 0.145 0.000 2.334 199 F HA 0.384 4.877 4.527 -0.057 0.000 0.367 199 F C -0.383 175.480 175.800 0.104 0.000 1.115 199 F CA -0.512 57.525 58.000 0.061 0.000 1.116 199 F CB 0.537 39.472 39.000 -0.110 0.000 1.230 199 F HN 0.150 nan 8.300 nan 0.000 0.484 200 V N 4.378 124.227 119.914 -0.109 0.000 2.919 200 V HA 0.712 4.798 4.120 -0.057 0.000 0.316 200 V C -0.642 175.488 176.094 0.060 0.000 1.077 200 V CA -0.965 61.381 62.300 0.076 0.000 0.977 200 V CB 2.068 33.994 31.823 0.172 0.000 1.039 200 V HN 0.797 nan 8.190 nan 0.000 0.441 201 M N 2.545 122.253 119.600 0.181 0.000 2.518 201 M HA 0.537 4.982 4.480 -0.057 0.000 0.300 201 M C -0.829 175.423 176.300 -0.080 0.000 1.175 201 M CA -0.567 54.768 55.300 0.058 0.000 0.890 201 M CB 2.689 35.300 32.600 0.018 0.000 1.710 201 M HN 0.794 nan 8.290 nan 0.000 0.453 202 K N 1.293 121.401 120.400 -0.486 0.000 2.253 202 K HA 0.354 4.639 4.320 -0.057 0.000 0.277 202 K C 0.258 176.616 176.600 -0.404 0.000 1.053 202 K CA -0.175 55.578 56.287 -0.890 0.000 0.892 202 K CB 1.439 32.972 32.500 -1.612 0.000 1.102 202 K HN 0.757 nan 8.250 nan 0.000 0.469 203 S N 3.968 119.553 115.700 -0.191 0.000 2.154 203 S HA -0.171 4.265 4.470 -0.057 0.000 0.154 203 S C 0.871 175.386 174.600 -0.142 0.000 1.392 203 S CA 1.312 59.448 58.200 -0.106 0.000 2.418 203 S CB -0.490 62.719 63.200 0.016 0.000 0.325 203 S HN 1.032 nan 8.310 nan 0.000 0.348 204 N N 0.576 119.269 118.700 -0.011 0.000 2.178 204 N HA -0.398 4.307 4.740 -0.057 0.000 0.229 204 N C -0.155 175.350 175.510 -0.009 0.000 1.390 204 N CA 1.316 54.371 53.050 0.009 0.000 0.820 204 N CB -1.934 36.584 38.487 0.051 0.000 1.303 204 N HN 0.763 nan 8.380 nan 0.000 0.628 205 N N -1.586 117.082 118.700 -0.052 0.000 2.741 205 N HA -0.196 4.510 4.740 -0.057 0.000 0.250 205 N C -0.845 174.590 175.510 -0.124 0.000 1.115 205 N CA 1.160 54.145 53.050 -0.109 0.000 0.724 205 N CB -0.681 37.766 38.487 -0.067 0.000 1.090 205 N HN 0.556 nan 8.380 nan 0.000 0.558 206 R N -0.563 119.882 120.500 -0.091 0.000 2.668 206 R HA 0.433 4.738 4.340 -0.057 0.000 0.279 206 R C -0.658 175.507 176.300 -0.225 0.000 0.976 206 R CA -0.614 55.413 56.100 -0.121 0.000 0.978 206 R CB 0.830 31.030 30.300 -0.166 0.000 1.133 206 R HN 0.106 nan 8.270 nan 0.000 0.484 207 W N 1.625 122.805 121.300 -0.201 0.000 2.316 207 W HA 0.274 4.903 4.660 -0.051 0.000 0.311 207 W C -0.481 175.707 176.519 -0.552 0.000 1.217 207 W CA 0.012 57.199 57.345 -0.263 0.000 1.199 207 W CB 0.452 29.726 29.460 -0.310 0.000 1.202 207 W HN 0.392 nan 8.180 nan 0.000 0.528 208 Y N 1.352 121.642 120.300 -0.016 0.000 2.393 208 Y HA 0.222 4.738 4.550 -0.056 0.000 0.341 208 Y C 0.216 176.097 175.900 -0.032 0.000 0.988 208 Y CA -1.290 56.776 58.100 -0.057 0.000 1.078 208 Y CB 1.764 40.203 38.460 -0.034 0.000 1.203 208 Y HN 0.307 nan 8.280 nan 0.000 0.453 209 Q N 3.553 123.406 119.800 0.089 0.000 2.377 209 Q HA 0.200 4.506 4.340 -0.057 0.000 0.249 209 Q C 0.047 176.185 176.000 0.229 0.000 1.005 209 Q CA -0.391 55.484 55.803 0.121 0.000 0.912 209 Q CB 0.604 29.377 28.738 0.057 0.000 1.223 209 Q HN 0.769 nan 8.270 nan 0.000 0.459 210 M N 1.843 121.615 119.600 0.286 0.000 2.435 210 M HA 0.263 4.708 4.480 -0.057 0.000 0.265 210 M C 0.740 177.273 176.300 0.389 0.000 1.104 210 M CA 0.516 55.973 55.300 0.262 0.000 1.140 210 M CB 0.102 32.795 32.600 0.155 0.000 1.372 210 M HN 0.557 nan 8.290 nan 0.000 0.456 211 G N 0.316 109.411 108.800 0.492 0.000 2.694 211 G HA2 0.737 4.663 3.960 -0.057 0.000 0.290 211 G HA3 0.737 4.663 3.960 -0.057 0.000 0.290 211 G C -1.447 173.679 174.900 0.377 0.000 1.386 211 G CA -0.583 44.789 45.100 0.453 0.000 0.872 211 G HN 0.130 nan 8.290 nan 0.000 0.475 212 I N 0.573 121.335 120.570 0.319 0.000 2.498 212 I HA 0.260 4.396 4.170 -0.057 0.000 0.290 212 I C -0.014 176.280 176.117 0.295 0.000 1.032 212 I CA -1.102 60.377 61.300 0.298 0.000 1.073 212 I CB 2.394 40.527 38.000 0.223 0.000 1.251 212 I HN 0.136 nan 8.210 nan 0.000 0.426 213 V N 4.880 124.973 119.914 0.298 0.000 2.509 213 V HA -0.041 4.045 4.120 -0.057 0.000 0.297 213 V C 0.891 177.042 176.094 0.095 0.000 1.014 213 V CA 0.808 63.176 62.300 0.113 0.000 1.127 213 V CB 0.716 32.641 31.823 0.170 0.000 0.925 213 V HN 0.989 nan 8.190 nan 0.000 0.480 214 S N 5.129 120.798 115.700 -0.052 0.000 3.148 214 S HA 0.310 4.746 4.470 -0.057 0.000 0.246 214 S C -0.067 174.652 174.600 0.198 0.000 1.041 214 S CA -0.034 58.286 58.200 0.201 0.000 0.813 214 S CB 0.572 63.900 63.200 0.213 0.000 0.813 214 S HN 0.882 nan 8.310 nan 0.000 0.546 215 W N -0.046 121.185 121.300 -0.116 0.000 3.066 215 W HA 0.636 5.261 4.660 -0.058 0.000 0.330 215 W C -0.743 175.759 176.519 -0.028 0.000 1.253 215 W CA -0.663 56.614 57.345 -0.114 0.000 1.187 215 W CB 0.400 29.767 29.460 -0.156 0.000 1.434 215 W HN 0.476 nan 8.180 nan 0.000 0.572 216 G N 0.625 109.573 108.800 0.246 0.000 2.632 216 G HA2 0.471 4.397 3.960 -0.057 0.000 0.292 216 G HA3 0.471 4.397 3.960 -0.057 0.000 0.292 216 G C -1.899 173.145 174.900 0.239 0.000 1.465 216 G CA -0.839 44.348 45.100 0.145 0.000 0.824 216 G HN 0.493 nan 8.290 nan 0.000 0.509 220 c N 0.709 119.331 118.600 0.037 0.000 3.206 220 c HA 0.805 5.341 4.570 -0.057 0.000 0.206 220 c C 0.151 174.255 174.090 0.023 0.000 1.836 220 c CA -0.541 55.808 56.329 0.034 0.000 1.382 220 c CB -1.373 41.163 42.510 0.042 0.000 2.405 220 c HN 0.588 nan 8.230 nan 0.000 0.516 221 R N 0.605 121.088 120.500 -0.028 0.000 3.737 221 R HA 0.109 4.415 4.340 -0.057 0.000 0.240 221 R C -2.013 174.242 176.300 -0.076 0.000 1.044 221 R CA -0.599 55.481 56.100 -0.033 0.000 1.164 221 R CB 0.825 31.116 30.300 -0.015 0.000 1.244 221 R HN 0.256 nan 8.270 nan 0.000 0.537 222 D N 0.569 120.937 120.400 -0.053 0.000 2.472 222 D HA 0.134 4.739 4.640 -0.057 0.000 0.237 222 D C 1.475 177.720 176.300 -0.092 0.000 1.141 222 D CA 2.228 56.187 54.000 -0.069 0.000 0.875 222 D CB 0.689 41.474 40.800 -0.026 0.000 1.192 222 D HN 0.771 nan 8.370 nan 0.000 0.450 223 G N 1.295 110.010 108.800 -0.141 0.000 2.196 223 G HA2 -0.284 3.642 3.960 -0.057 0.000 0.268 223 G HA3 -0.284 3.642 3.960 -0.057 0.000 0.268 223 G C 0.362 175.151 174.900 -0.185 0.000 0.975 223 G CA 0.556 45.593 45.100 -0.105 0.000 0.648 223 G HN 0.439 nan 8.290 nan 0.000 0.538 224 K N -0.686 119.522 120.400 -0.319 0.000 2.166 224 K HA 0.748 5.034 4.320 -0.057 0.000 0.245 224 K C -0.823 175.420 176.600 -0.596 0.000 0.967 224 K CA -0.638 55.513 56.287 -0.227 0.000 0.863 224 K CB 1.617 34.096 32.500 -0.035 0.000 1.107 224 K HN 0.205 nan 8.250 nan 0.000 0.436 225 Y N -1.457 118.839 120.300 -0.006 0.000 2.553 225 Y HA 0.398 4.914 4.550 -0.058 0.000 0.347 225 Y C 0.677 176.429 175.900 -0.246 0.000 1.019 225 Y CA -1.064 56.945 58.100 -0.152 0.000 1.032 225 Y CB 2.079 40.354 38.460 -0.310 0.000 1.284 225 Y HN 0.715 nan 8.280 nan 0.000 0.466 226 G N 1.039 109.780 108.800 -0.098 0.000 2.444 226 G HA2 0.492 4.418 3.960 -0.057 0.000 0.268 226 G HA3 0.492 4.418 3.960 -0.057 0.000 0.268 226 G C -1.523 172.974 174.900 -0.672 0.000 1.203 226 G CA -0.155 44.775 45.100 -0.283 0.000 0.835 226 G HN 0.326 nan 8.290 nan 0.000 0.543 227 F N 0.065 119.425 119.950 -0.984 0.000 2.480 227 F HA 0.567 5.059 4.527 -0.058 0.000 0.329 227 F C -0.522 174.574 175.800 -1.175 0.000 1.091 227 F CA -0.453 56.908 58.000 -1.064 0.000 0.972 227 F CB 2.228 40.219 39.000 -1.681 0.000 1.150 227 F HN 0.328 nan 8.300 nan 0.000 0.467 228 Y N 0.027 119.962 120.300 -0.608 0.000 2.425 228 Y HA 0.396 4.910 4.550 -0.059 0.000 0.344 228 Y C 0.151 175.801 175.900 -0.417 0.000 0.969 228 Y CA -1.338 56.382 58.100 -0.633 0.000 1.052 228 Y CB 1.778 39.477 38.460 -1.268 0.000 1.215 228 Y HN 0.437 nan 8.280 nan 0.000 0.451 229 T N 2.615 117.184 114.554 0.026 0.000 2.928 229 T HA -0.060 4.256 4.350 -0.057 0.000 0.305 229 T C -0.191 174.654 174.700 0.242 0.000 1.035 229 T CA 0.011 62.198 62.100 0.146 0.000 1.145 229 T CB -0.079 68.895 68.868 0.177 0.000 0.963 229 T HN 0.463 nan 8.240 nan 0.000 0.545 230 H N 4.037 123.245 119.070 0.230 0.000 3.067 230 H HA 0.203 4.725 4.556 -0.057 0.000 0.265 230 H C 0.952 176.440 175.328 0.267 0.000 1.234 230 H CA -0.696 55.563 56.048 0.353 0.000 1.452 230 H CB -0.131 29.821 29.762 0.315 0.000 1.527 230 H HN 0.386 nan 8.280 nan 0.000 0.486 231 V N 5.811 126.004 119.914 0.464 0.000 2.343 231 V HA -0.279 3.807 4.120 -0.057 0.000 0.247 231 V C 2.211 178.526 176.094 0.368 0.000 1.051 231 V CA 1.862 64.380 62.300 0.364 0.000 1.036 231 V CB -0.900 31.112 31.823 0.314 0.000 0.654 231 V HN 0.611 nan 8.190 nan 0.000 0.451 232 F N 1.226 121.398 119.950 0.370 0.000 2.216 232 F HA -0.133 4.359 4.527 -0.058 0.000 0.300 232 F C 2.500 178.407 175.800 0.178 0.000 1.085 232 F CA 1.497 59.651 58.000 0.256 0.000 1.326 232 F CB -0.252 38.892 39.000 0.240 0.000 1.027 232 F HN -0.040 nan 8.300 nan 0.000 0.497 233 R N 0.336 120.835 120.500 -0.003 0.000 2.237 233 R HA -0.004 4.301 4.340 -0.057 0.000 0.219 233 R C 1.504 177.708 176.300 -0.160 0.000 1.080 233 R CA 0.904 56.844 56.100 -0.266 0.000 0.995 233 R CB -0.567 29.536 30.300 -0.328 0.000 0.875 233 R HN 0.386 nan 8.270 nan 0.000 0.462 234 L N -0.033 121.180 121.223 -0.016 0.000 2.910 234 L HA 0.182 4.487 4.340 -0.057 0.000 0.252 234 L C 1.814 178.777 176.870 0.154 0.000 1.195 234 L CA -0.102 54.808 54.840 0.117 0.000 1.003 234 L CB 0.253 42.427 42.059 0.192 0.000 1.328 234 L HN -0.100 nan 8.230 nan 0.000 0.540 235 K N 1.558 121.930 120.400 -0.047 0.000 2.217 235 K HA -0.164 4.122 4.320 -0.057 0.000 0.202 235 K C 2.098 178.683 176.600 -0.025 0.000 1.051 235 K CA 1.260 57.532 56.287 -0.025 0.000 0.952 235 K CB 0.235 32.667 32.500 -0.112 0.000 0.736 235 K HN 0.317 nan 8.250 nan 0.000 0.453 236 K N -0.731 119.644 120.400 -0.041 0.000 2.032 236 K HA -0.219 4.067 4.320 -0.057 0.000 0.209 236 K C 1.996 178.614 176.600 0.031 0.000 1.048 236 K CA 1.633 57.911 56.287 -0.014 0.000 0.927 236 K CB -1.000 31.498 32.500 -0.002 0.000 0.712 236 K HN 0.302 nan 8.250 nan 0.000 0.441 237 W N 1.876 123.151 121.300 -0.041 0.000 2.358 237 W HA -0.042 4.583 4.660 -0.059 0.000 0.303 237 W C 1.638 178.107 176.519 -0.082 0.000 1.208 237 W CA 1.461 58.771 57.345 -0.058 0.000 1.274 237 W CB -0.137 29.311 29.460 -0.020 0.000 1.138 237 W HN 0.015 nan 8.180 nan 0.000 0.515 238 I N 0.389 120.882 120.570 -0.129 0.000 2.226 238 I HA -0.324 3.811 4.170 -0.057 0.000 0.245 238 I C 2.496 178.316 176.117 -0.495 0.000 1.100 238 I CA 1.478 62.529 61.300 -0.415 0.000 1.374 238 I CB -0.643 37.304 38.000 -0.088 0.000 1.057 238 I HN 0.043 nan 8.210 nan 0.000 0.413 239 Q N 0.993 120.611 119.800 -0.305 0.000 2.083 239 Q HA -0.182 4.123 4.340 -0.057 0.000 0.198 239 Q C 2.052 177.858 176.000 -0.323 0.000 0.969 239 Q CA 1.562 57.200 55.803 -0.275 0.000 0.838 239 Q CB -0.185 28.461 28.738 -0.154 0.000 0.900 239 Q HN 0.295 nan 8.270 nan 0.000 0.436 240 K N -0.757 119.456 120.400 -0.312 0.000 2.020 240 K HA -0.144 4.141 4.320 -0.057 0.000 0.212 240 K C 1.849 178.210 176.600 -0.399 0.000 1.050 240 K CA 1.712 57.819 56.287 -0.299 0.000 0.929 240 K CB -0.273 32.090 32.500 -0.228 0.000 0.714 240 K HN 0.078 nan 8.250 nan 0.000 0.443 241 V N 1.072 120.618 119.914 -0.613 0.000 2.287 241 V HA -0.265 3.821 4.120 -0.057 0.000 0.248 241 V C 2.286 178.056 176.094 -0.539 0.000 1.053 241 V CA 2.055 64.002 62.300 -0.588 0.000 1.027 241 V CB -0.379 30.807 31.823 -1.062 0.000 0.646 241 V HN 0.343 nan 8.190 nan 0.000 0.447 242 I N -0.072 120.048 120.570 -0.750 0.000 2.315 242 I HA -0.208 3.928 4.170 -0.057 0.000 0.248 242 I C 2.213 178.127 176.117 -0.337 0.000 1.117 242 I CA 1.423 62.262 61.300 -0.769 0.000 1.404 242 I CB -0.360 37.124 38.000 -0.860 0.000 1.071 242 I HN 0.319 nan 8.210 nan 0.000 0.419 243 D N 0.093 120.314 120.400 -0.299 0.000 2.117 243 D HA -0.236 4.369 4.640 -0.057 0.000 0.198 243 D C 2.084 178.252 176.300 -0.219 0.000 0.982 243 D CA 1.206 55.083 54.000 -0.205 0.000 0.828 243 D CB -0.154 40.532 40.800 -0.190 0.000 0.967 243 D HN 0.430 nan 8.370 nan 0.000 0.464 244 Q N -0.865 118.728 119.800 -0.345 0.000 2.269 244 Q HA -0.019 4.286 4.340 -0.057 0.000 0.201 244 Q C 0.898 176.540 176.000 -0.596 0.000 0.946 244 Q CA 0.985 56.459 55.803 -0.550 0.000 0.877 244 Q CB -0.011 28.197 28.738 -0.882 0.000 0.963 244 Q HN 0.224 nan 8.270 nan 0.000 0.472 245 F N 0.136 120.054 119.950 -0.053 0.000 2.661 245 F HA 0.439 4.932 4.527 -0.057 0.000 0.306 245 F C 1.073 177.012 175.800 0.232 0.000 1.094 245 F CA -0.030 58.030 58.000 0.100 0.000 1.254 245 F CB 0.806 39.876 39.000 0.116 0.000 1.040 245 F HN 0.212 nan 8.300 nan 0.000 0.562 246 G N 0.000 108.957 108.800 0.262 0.000 5.446 246 G HA2 0.000 3.926 3.960 -0.057 0.000 0.244 246 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 246 G CA 0.000 45.262 45.100 0.270 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925