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 2bvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRMAPRAP DATA SEQUENCE WIEQEGPEYW DGETRNMKAS AQTYRENLRI ALRYYNQSEA GSHIIQVMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.767 174.900 -0.221 0.000 0.946 1 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 2 S N 0.612 116.152 115.700 -0.268 0.000 2.617 2 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 2 S C -0.640 173.663 174.600 -0.494 0.000 1.292 2 S CA -0.282 57.783 58.200 -0.225 0.000 1.010 2 S CB 0.604 63.736 63.200 -0.114 0.000 0.944 2 S HN 0.520 nan 8.310 nan 0.000 0.536 3 H N -0.171 118.911 119.070 0.021 0.000 2.990 3 H HA 0.595 5.151 4.556 -0.000 0.000 0.343 3 H C -0.790 174.571 175.328 0.055 0.000 1.270 3 H CA -0.659 55.411 56.048 0.037 0.000 1.118 3 H CB 1.887 31.666 29.762 0.028 0.000 1.861 3 H HN 0.707 nan 8.280 nan 0.000 0.544 4 S N 0.712 116.547 115.700 0.224 0.000 2.564 4 S HA 0.628 5.097 4.470 -0.000 0.000 0.274 4 S C -0.706 174.015 174.600 0.202 0.000 1.124 4 S CA -0.929 57.376 58.200 0.175 0.000 0.869 4 S CB 2.786 66.061 63.200 0.124 0.000 1.105 4 S HN 0.592 nan 8.310 nan 0.000 0.472 5 M N 2.122 121.841 119.600 0.200 0.000 2.465 5 M HA 0.672 5.152 4.480 -0.000 0.000 0.316 5 M C -1.455 174.946 176.300 0.168 0.000 1.121 5 M CA -0.403 55.041 55.300 0.240 0.000 0.934 5 M CB 1.542 34.331 32.600 0.315 0.000 1.692 5 M HN 0.739 nan 8.290 nan 0.000 0.444 6 R N 3.240 123.774 120.500 0.057 0.000 2.621 6 R HA 0.449 4.789 4.340 -0.000 0.000 0.284 6 R C -2.107 173.902 176.300 -0.484 0.000 0.998 6 R CA -0.549 55.404 56.100 -0.245 0.000 0.895 6 R CB 1.821 31.771 30.300 -0.584 0.000 1.195 6 R HN 0.734 nan 8.270 nan 0.000 0.450 7 Y N 1.621 121.730 120.300 -0.319 0.000 2.393 7 Y HA 0.499 5.049 4.550 -0.000 0.000 0.341 7 Y C -0.245 175.336 175.900 -0.531 0.000 0.988 7 Y CA -0.505 57.423 58.100 -0.287 0.000 1.078 7 Y CB 1.676 40.068 38.460 -0.114 0.000 1.203 7 Y HN 0.388 nan 8.280 nan 0.000 0.453 8 F N 3.105 123.157 119.950 0.170 0.000 2.477 8 F HA 0.500 5.027 4.527 -0.000 0.000 0.335 8 F C -0.887 175.020 175.800 0.179 0.000 1.130 8 F CA -1.147 56.891 58.000 0.063 0.000 0.948 8 F CB 1.183 40.233 39.000 0.083 0.000 1.154 8 F HN 0.360 nan 8.300 nan 0.000 0.439 9 Y N 0.976 121.348 120.300 0.121 0.000 2.429 9 Y HA 0.602 5.152 4.550 -0.000 0.000 0.342 9 Y C -0.060 175.735 175.900 -0.175 0.000 1.004 9 Y CA -1.186 56.814 58.100 -0.168 0.000 1.075 9 Y CB 2.600 40.933 38.460 -0.211 0.000 1.214 9 Y HN 0.377 nan 8.280 nan 0.000 0.455 10 T N 2.373 116.855 114.554 -0.119 0.000 2.841 10 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 10 T C -0.808 173.856 174.700 -0.061 0.000 0.991 10 T CA -0.702 61.365 62.100 -0.055 0.000 0.966 10 T CB 1.286 70.133 68.868 -0.035 0.000 0.962 10 T HN 0.706 nan 8.240 nan 0.000 0.438 11 A N 4.084 126.968 122.820 0.107 0.000 2.304 11 A HA 0.827 5.147 4.320 -0.000 0.000 0.314 11 A C -0.521 177.174 177.584 0.184 0.000 1.187 11 A CA -0.776 51.413 52.037 0.253 0.000 0.810 11 A CB 0.534 19.790 19.000 0.427 0.000 1.183 11 A HN 0.837 nan 8.150 nan 0.000 0.487 12 M N 3.122 122.814 119.600 0.153 0.000 2.053 12 M HA 0.281 4.760 4.480 -0.000 0.000 0.297 12 M C 0.343 176.707 176.300 0.107 0.000 0.921 12 M CA -0.254 55.108 55.300 0.102 0.000 0.918 12 M CB 2.008 34.642 32.600 0.056 0.000 1.499 12 M HN 0.777 nan 8.290 nan 0.000 0.422 13 S N 3.058 118.830 115.700 0.119 0.000 2.593 13 S HA 0.644 5.113 4.470 -0.000 0.000 0.269 13 S C 0.065 174.702 174.600 0.062 0.000 1.334 13 S CA -0.665 57.600 58.200 0.109 0.000 1.015 13 S CB 0.666 63.957 63.200 0.151 0.000 0.912 13 S HN 0.850 nan 8.310 nan 0.000 0.541 14 R N -0.805 119.728 120.500 0.055 0.000 2.797 14 R HA 0.326 4.666 4.340 -0.000 0.000 0.230 14 R C -3.440 172.879 176.300 0.032 0.000 1.591 14 R CA -1.387 54.731 56.100 0.029 0.000 1.501 14 R CB -0.500 29.815 30.300 0.025 0.000 1.524 14 R HN 0.348 nan 8.270 nan 0.000 0.711 15 P HA 0.013 nan 4.420 nan 0.000 0.261 15 P C 0.973 178.287 177.300 0.024 0.000 1.173 15 P CA 1.897 65.019 63.100 0.037 0.000 0.760 15 P CB 0.853 32.580 31.700 0.044 0.000 0.783 16 G N 3.202 112.016 108.800 0.023 0.000 2.195 16 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 16 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 16 G C 0.612 175.520 174.900 0.014 0.000 0.984 16 G CA -0.310 44.800 45.100 0.017 0.000 0.633 16 G HN 0.569 nan 8.290 nan 0.000 0.525 17 R N 0.223 120.734 120.500 0.017 0.000 2.727 17 R HA 0.500 4.840 4.340 -0.000 0.000 0.410 17 R C 1.031 177.343 176.300 0.020 0.000 1.101 17 R CA 0.391 56.501 56.100 0.015 0.000 1.045 17 R CB 0.641 30.948 30.300 0.012 0.000 1.380 17 R HN 1.477 nan 8.270 nan 0.000 0.587 18 G N 1.070 109.884 108.800 0.023 0.000 2.627 18 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 18 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 18 G C -0.695 174.228 174.900 0.037 0.000 1.331 18 G CA -0.872 44.244 45.100 0.027 0.000 0.891 18 G HN 0.142 nan 8.290 nan 0.000 0.539 19 E N 0.994 121.219 120.200 0.043 0.000 2.374 19 E HA 0.406 4.756 4.350 -0.000 0.000 0.260 19 E C -1.982 174.663 176.600 0.075 0.000 1.101 19 E CA -1.329 55.105 56.400 0.056 0.000 0.907 19 E CB 0.198 29.930 29.700 0.052 0.000 1.014 19 E HN 0.255 nan 8.360 nan 0.000 0.427 20 P HA -0.000 nan 4.420 nan 0.000 0.265 20 P C -0.109 177.282 177.300 0.152 0.000 1.193 20 P CA 0.345 63.520 63.100 0.124 0.000 0.765 20 P CB 0.395 32.188 31.700 0.155 0.000 0.823 21 R N 3.251 123.832 120.500 0.136 0.000 2.491 21 R HA 0.312 4.652 4.340 -0.000 0.000 0.283 21 R C -0.997 175.448 176.300 0.241 0.000 1.072 21 R CA -0.192 55.998 56.100 0.151 0.000 1.048 21 R CB 0.029 30.379 30.300 0.084 0.000 0.983 21 R HN 0.366 nan 8.270 nan 0.000 0.450 22 F N 6.116 126.137 119.950 0.118 0.000 2.477 22 F HA 0.485 5.012 4.527 -0.000 0.000 0.335 22 F C -1.130 174.782 175.800 0.186 0.000 1.130 22 F CA -0.765 57.327 58.000 0.153 0.000 0.948 22 F CB 0.939 40.047 39.000 0.180 0.000 1.154 22 F HN 0.333 nan 8.300 nan 0.000 0.439 23 I N 5.853 126.205 120.570 -0.363 0.000 2.436 23 I HA 0.669 4.838 4.170 -0.000 0.000 0.289 23 I C -0.651 175.231 176.117 -0.392 0.000 1.010 23 I CA -0.817 60.352 61.300 -0.218 0.000 1.098 23 I CB 1.799 39.747 38.000 -0.087 0.000 1.266 23 I HN 0.738 nan 8.210 nan 0.000 0.434 24 A N 6.249 128.982 122.820 -0.146 0.000 2.365 24 A HA 0.918 5.238 4.320 -0.000 0.000 0.318 24 A C -0.762 176.929 177.584 0.177 0.000 1.091 24 A CA -0.572 51.491 52.037 0.043 0.000 0.763 24 A CB 1.781 20.813 19.000 0.053 0.000 1.248 24 A HN 0.595 nan 8.150 nan 0.000 0.442 25 V N -0.807 119.262 119.914 0.258 0.000 2.925 25 V HA 0.980 5.099 4.120 -0.000 0.000 0.311 25 V C 0.019 176.152 176.094 0.066 0.000 1.104 25 V CA -0.106 62.282 62.300 0.146 0.000 0.954 25 V CB 1.481 33.427 31.823 0.205 0.000 1.022 25 V HN 1.521 nan 8.190 nan 0.000 0.427 26 G N 1.711 110.298 108.800 -0.354 0.000 2.452 26 G HA2 0.721 4.680 3.960 -0.000 0.000 0.324 26 G HA3 0.721 4.680 3.960 -0.000 0.000 0.324 26 G C -2.021 172.545 174.900 -0.558 0.000 1.214 26 G CA -0.684 43.922 45.100 -0.824 0.000 0.947 26 G HN 0.695 nan 8.290 nan 0.000 0.478 27 Y N 0.193 120.470 120.300 -0.037 0.000 2.462 27 Y HA 0.520 5.070 4.550 -0.000 0.000 0.346 27 Y C -0.122 176.065 175.900 0.478 0.000 0.976 27 Y CA -0.766 57.547 58.100 0.354 0.000 1.044 27 Y CB 2.917 41.548 38.460 0.285 0.000 1.230 27 Y HN 0.373 nan 8.280 nan 0.000 0.455 28 V N 4.325 124.620 119.914 0.634 0.000 2.384 28 V HA 0.284 4.404 4.120 -0.000 0.000 0.287 28 V C -0.199 176.152 176.094 0.428 0.000 1.020 28 V CA -0.755 61.779 62.300 0.390 0.000 0.850 28 V CB 0.939 32.861 31.823 0.165 0.000 0.987 28 V HN 0.985 nan 8.190 nan 0.000 0.436 29 D N 3.405 124.014 120.400 0.348 0.000 3.740 29 D HA -0.240 4.400 4.640 -0.000 0.000 0.147 29 D C 0.426 176.945 176.300 0.365 0.000 0.885 29 D CA 1.799 55.982 54.000 0.305 0.000 1.051 29 D CB -0.294 40.707 40.800 0.335 0.000 0.480 29 D HN 0.718 nan 8.370 nan 0.000 0.469 30 D N 0.729 121.371 120.400 0.403 0.000 2.491 30 D HA 0.160 4.800 4.640 -0.000 0.000 0.228 30 D C -0.326 176.458 176.300 0.807 0.000 1.183 30 D CA 0.358 54.654 54.000 0.494 0.000 0.827 30 D CB 0.218 41.148 40.800 0.216 0.000 0.989 30 D HN 0.042 nan 8.370 nan 0.000 0.494 31 T N 0.961 115.977 114.554 0.769 0.000 2.791 31 T HA 0.161 4.510 4.350 -0.000 0.000 0.288 31 T C 0.050 174.982 174.700 0.386 0.000 0.999 31 T CA -0.531 61.923 62.100 0.591 0.000 0.952 31 T CB 2.342 71.546 68.868 0.560 0.000 0.938 31 T HN -0.029 nan 8.240 nan 0.000 0.444 32 Q N 2.492 122.272 119.800 -0.032 0.000 2.332 32 Q HA 0.271 4.611 4.340 -0.000 0.000 0.263 32 Q C -0.125 175.787 176.000 -0.146 0.000 0.979 32 Q CA -0.015 55.443 55.803 -0.574 0.000 0.885 32 Q CB 0.349 28.687 28.738 -0.666 0.000 1.218 32 Q HN 0.836 nan 8.270 nan 0.000 0.405 33 F N 2.104 121.856 119.950 -0.329 0.000 2.834 33 F HA 0.306 4.833 4.527 -0.000 0.000 0.332 33 F C -0.519 175.149 175.800 -0.220 0.000 1.056 33 F CA -0.425 57.342 58.000 -0.389 0.000 1.178 33 F CB 0.364 38.990 39.000 -0.623 0.000 1.037 33 F HN 0.180 nan 8.300 nan 0.000 0.580 34 V N 0.452 119.972 119.914 -0.656 0.000 3.114 34 V HA 0.842 4.962 4.120 -0.000 0.000 0.308 34 V C -0.915 175.073 176.094 -0.177 0.000 1.168 34 V CA -1.235 60.896 62.300 -0.282 0.000 1.015 34 V CB 1.954 33.655 31.823 -0.203 0.000 1.050 34 V HN 0.560 nan 8.190 nan 0.000 0.433 35 R N 1.717 122.215 120.500 -0.003 0.000 2.739 35 R HA 0.860 5.200 4.340 -0.000 0.000 0.271 35 R C -2.138 174.268 176.300 0.178 0.000 1.010 35 R CA -0.664 55.466 56.100 0.050 0.000 0.897 35 R CB 2.255 32.549 30.300 -0.009 0.000 1.236 35 R HN 0.893 nan 8.270 nan 0.000 0.466 36 F N 1.314 121.276 119.950 0.020 0.000 2.581 36 F HA 0.462 4.988 4.527 -0.000 0.000 0.311 36 F C -1.787 174.028 175.800 0.026 0.000 1.113 36 F CA -0.601 57.426 58.000 0.045 0.000 0.935 36 F CB 2.488 41.545 39.000 0.094 0.000 1.232 36 F HN 0.736 nan 8.300 nan 0.000 0.445 37 D N 2.561 122.576 120.400 -0.641 0.000 2.686 37 D HA 0.189 4.829 4.640 -0.000 0.000 0.249 37 D C 0.364 176.330 176.300 -0.558 0.000 1.260 37 D CA -0.052 53.722 54.000 -0.377 0.000 0.910 37 D CB 2.010 42.685 40.800 -0.208 0.000 1.323 37 D HN 0.505 nan 8.370 nan 0.000 0.561 38 S N 2.333 117.900 115.700 -0.221 0.000 2.469 38 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 38 S C 0.944 175.501 174.600 -0.073 0.000 0.998 38 S CA 0.685 58.841 58.200 -0.074 0.000 0.957 38 S CB 0.096 63.448 63.200 0.252 0.000 0.764 38 S HN 0.378 nan 8.310 nan 0.000 0.514 39 D N 1.978 122.331 120.400 -0.078 0.000 2.349 39 D HA 0.389 5.029 4.640 -0.000 0.000 0.215 39 D C 0.867 177.118 176.300 -0.082 0.000 1.016 39 D CA 0.446 54.414 54.000 -0.055 0.000 0.870 39 D CB -0.030 40.751 40.800 -0.032 0.000 0.917 39 D HN 0.597 nan 8.370 nan 0.000 0.524 40 A N 0.507 123.244 122.820 -0.139 0.000 2.483 40 A HA 0.383 4.703 4.320 -0.000 0.000 0.238 40 A C 1.725 179.251 177.584 -0.095 0.000 1.070 40 A CA 0.444 52.403 52.037 -0.130 0.000 0.770 40 A CB 0.450 19.339 19.000 -0.186 0.000 1.008 40 A HN 0.156 nan 8.150 nan 0.000 0.497 41 A N 1.577 124.354 122.820 -0.072 0.000 1.917 41 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 41 A C 1.244 178.798 177.584 -0.050 0.000 1.182 41 A CA 2.057 54.064 52.037 -0.051 0.000 0.633 41 A CB -0.380 18.594 19.000 -0.043 0.000 0.819 41 A HN 1.011 nan 8.150 nan 0.000 0.448 42 S N 0.824 116.486 115.700 -0.063 0.000 2.399 42 S HA 0.463 4.932 4.470 -0.000 0.000 0.215 42 S C -2.922 171.630 174.600 -0.080 0.000 1.456 42 S CA -1.032 57.138 58.200 -0.051 0.000 1.199 42 S CB 1.111 64.289 63.200 -0.036 0.000 1.063 42 S HN 0.181 nan 8.310 nan 0.000 0.476 43 P HA 0.235 nan 4.420 nan 0.000 0.267 43 P C -0.213 177.059 177.300 -0.047 0.000 1.209 43 P CA -0.065 62.885 63.100 -0.250 0.000 0.763 43 P CB 0.366 31.886 31.700 -0.301 0.000 0.816 44 R N 1.848 122.316 120.500 -0.053 0.000 2.739 44 R HA 0.673 5.013 4.340 -0.000 0.000 0.271 44 R C -0.897 175.624 176.300 0.368 0.000 1.010 44 R CA -1.323 54.915 56.100 0.229 0.000 0.897 44 R CB 0.716 31.083 30.300 0.113 0.000 1.236 44 R HN 0.158 nan 8.270 nan 0.000 0.466 45 M N 2.120 122.020 119.600 0.500 0.000 2.246 45 M HA 0.344 4.824 4.480 -0.000 0.000 0.350 45 M C -0.961 175.555 176.300 0.360 0.000 1.406 45 M CA 0.490 56.066 55.300 0.460 0.000 1.089 45 M CB 0.840 33.679 32.600 0.399 0.000 1.782 45 M HN 0.778 nan 8.290 nan 0.000 0.457 46 A N 7.635 130.572 122.820 0.195 0.000 2.401 46 A HA 0.939 5.259 4.320 -0.000 0.000 0.310 46 A C -2.786 174.756 177.584 -0.070 0.000 1.075 46 A CA -1.564 50.415 52.037 -0.096 0.000 0.746 46 A CB 0.974 19.904 19.000 -0.117 0.000 1.277 46 A HN 0.649 nan 8.150 nan 0.000 0.425 47 P HA 0.305 nan 4.420 nan 0.000 0.275 47 P C -0.532 176.696 177.300 -0.120 0.000 1.228 47 P CA -0.098 62.950 63.100 -0.088 0.000 0.786 47 P CB 0.922 32.491 31.700 -0.218 0.000 0.927 48 R N 0.461 120.887 120.500 -0.124 0.000 2.538 48 R HA 0.492 4.831 4.340 -0.000 0.000 0.372 48 R C -0.009 176.176 176.300 -0.191 0.000 0.950 48 R CA -0.231 55.779 56.100 -0.150 0.000 1.168 48 R CB 0.808 31.018 30.300 -0.149 0.000 1.542 48 R HN 0.557 nan 8.270 nan 0.000 0.536 49 A N 1.395 124.033 122.820 -0.303 0.000 2.515 49 A HA 0.608 4.928 4.320 -0.000 0.000 0.298 49 A C -2.148 175.141 177.584 -0.492 0.000 1.059 49 A CA -1.215 50.544 52.037 -0.465 0.000 0.698 49 A CB 1.967 20.454 19.000 -0.855 0.000 1.289 49 A HN -0.193 nan 8.150 nan 0.000 0.404 50 P HA -0.120 nan 4.420 nan 0.000 0.218 50 P C 1.206 178.448 177.300 -0.098 0.000 1.149 50 P CA 1.353 64.367 63.100 -0.144 0.000 0.817 50 P CB -0.124 31.565 31.700 -0.018 0.000 0.785 51 W N -0.831 120.489 121.300 0.034 0.000 2.800 51 W HA 0.130 4.790 4.660 -0.000 0.000 0.249 51 W C 1.261 177.803 176.519 0.038 0.000 1.294 51 W CA -0.283 57.076 57.345 0.024 0.000 1.402 51 W CB -1.252 28.203 29.460 -0.007 0.000 1.126 51 W HN -0.138 nan 8.180 nan 0.000 0.652 52 I N 1.663 122.105 120.570 -0.213 0.000 3.226 52 I HA -0.048 4.121 4.170 -0.000 0.000 0.277 52 I C 2.205 178.464 176.117 0.236 0.000 1.243 52 I CA 1.001 62.287 61.300 -0.023 0.000 1.459 52 I CB -0.241 37.673 38.000 -0.143 0.000 1.093 52 I HN -0.138 nan 8.210 nan 0.000 0.453 53 E N 0.326 120.623 120.200 0.162 0.000 2.160 53 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 53 E C 1.884 178.644 176.600 0.267 0.000 0.991 53 E CA 1.364 57.888 56.400 0.206 0.000 0.810 53 E CB -0.190 29.537 29.700 0.044 0.000 0.742 53 E HN 0.701 nan 8.360 nan 0.000 0.466 54 Q N 1.046 120.966 119.800 0.200 0.000 2.364 54 Q HA -0.065 4.275 4.340 -0.000 0.000 0.207 54 Q C 0.151 176.263 176.000 0.187 0.000 0.970 54 Q CA 0.582 56.488 55.803 0.172 0.000 0.888 54 Q CB -0.027 28.791 28.738 0.132 0.000 0.951 54 Q HN 0.043 nan 8.270 nan 0.000 0.469 55 E N 1.822 122.131 120.200 0.182 0.000 2.413 55 E HA 0.137 4.487 4.350 -0.000 0.000 0.263 55 E C 0.292 177.043 176.600 0.252 0.000 1.015 55 E CA 0.624 57.032 56.400 0.014 0.000 0.916 55 E CB 0.632 29.917 29.700 -0.692 0.000 0.947 55 E HN 0.375 nan 8.360 nan 0.000 0.440 56 G N 2.574 111.494 108.800 0.200 0.000 2.621 56 G HA2 0.182 4.142 3.960 -0.000 0.000 0.271 56 G HA3 0.182 4.142 3.960 -0.000 0.000 0.271 56 G C -1.627 173.498 174.900 0.375 0.000 1.236 56 G CA -0.964 44.298 45.100 0.270 0.000 0.958 56 G HN 0.289 nan 8.290 nan 0.000 0.512 57 P HA -0.084 nan 4.420 nan 0.000 0.218 57 P C 1.605 179.059 177.300 0.257 0.000 1.148 57 P CA 1.626 64.923 63.100 0.329 0.000 0.822 57 P CB 0.107 31.929 31.700 0.203 0.000 0.784 58 E N -1.305 119.008 120.200 0.189 0.000 2.077 58 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 58 E C 2.029 178.683 176.600 0.091 0.000 0.989 58 E CA 0.932 57.408 56.400 0.128 0.000 0.800 58 E CB -1.492 28.278 29.700 0.116 0.000 0.746 58 E HN 0.232 nan 8.360 nan 0.000 0.452 59 Y N 0.468 120.741 120.300 -0.046 0.000 2.114 59 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 59 Y C 1.757 177.482 175.900 -0.292 0.000 1.143 59 Y CA 2.039 59.995 58.100 -0.240 0.000 1.135 59 Y CB -0.387 37.846 38.460 -0.378 0.000 0.980 59 Y HN 0.060 nan 8.280 nan 0.000 0.499 60 W N 0.784 122.217 121.300 0.223 0.000 2.358 60 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 60 W C 2.189 178.712 176.519 0.007 0.000 1.208 60 W CA 1.086 58.499 57.345 0.114 0.000 1.274 60 W CB -0.424 29.135 29.460 0.165 0.000 1.138 60 W HN 0.074 nan 8.180 nan 0.000 0.515 61 D N -0.543 119.986 120.400 0.216 0.000 2.117 61 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 61 D C 2.389 178.691 176.300 0.002 0.000 0.982 61 D CA 1.761 55.827 54.000 0.111 0.000 0.828 61 D CB -1.127 39.732 40.800 0.098 0.000 0.967 61 D HN 0.213 nan 8.370 nan 0.000 0.464 62 G N 1.030 109.787 108.800 -0.072 0.000 2.418 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 62 G C 1.556 176.313 174.900 -0.238 0.000 1.158 62 G CA 0.512 45.517 45.100 -0.159 0.000 0.771 62 G HN 0.135 nan 8.290 nan 0.000 0.545 63 E N 0.437 120.440 120.200 -0.328 0.000 2.072 63 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 63 E C 2.794 179.289 176.600 -0.175 0.000 0.985 63 E CA 1.228 57.429 56.400 -0.332 0.000 0.801 63 E CB -0.830 28.603 29.700 -0.446 0.000 0.750 63 E HN 0.314 nan 8.360 nan 0.000 0.452 64 T N 1.370 115.904 114.554 -0.032 0.000 2.708 64 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 64 T C 1.951 176.596 174.700 -0.091 0.000 1.037 64 T CA 1.150 63.270 62.100 0.034 0.000 1.146 64 T CB -0.091 68.873 68.868 0.159 0.000 0.865 64 T HN 0.141 nan 8.240 nan 0.000 0.435 65 R N 0.968 121.415 120.500 -0.089 0.000 2.083 65 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 65 R C 2.491 178.671 176.300 -0.201 0.000 1.137 65 R CA 1.573 57.603 56.100 -0.116 0.000 0.951 65 R CB -0.400 29.846 30.300 -0.090 0.000 0.851 65 R HN 0.293 nan 8.270 nan 0.000 0.434 66 N N 0.310 118.868 118.700 -0.237 0.000 2.166 66 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 66 N C 1.668 176.947 175.510 -0.385 0.000 1.019 66 N CA 1.355 54.236 53.050 -0.282 0.000 0.856 66 N CB 0.046 38.356 38.487 -0.294 0.000 0.993 66 N HN 0.047 nan 8.380 nan 0.000 0.426 67 M N 0.510 119.807 119.600 -0.504 0.000 2.132 67 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 67 M C 1.780 177.527 176.300 -0.922 0.000 1.065 67 M CA 1.295 56.087 55.300 -0.847 0.000 1.122 67 M CB -0.784 30.968 32.600 -1.414 0.000 1.365 67 M HN 0.176 nan 8.290 nan 0.000 0.411 68 K N 0.118 120.153 120.400 -0.609 0.000 2.057 68 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 68 K C 2.129 178.536 176.600 -0.321 0.000 1.049 68 K CA 1.430 57.526 56.287 -0.318 0.000 0.931 68 K CB -0.233 32.207 32.500 -0.101 0.000 0.714 68 K HN 0.282 nan 8.250 nan 0.000 0.440 69 A N 1.077 123.714 122.820 -0.304 0.000 1.898 69 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 69 A C 2.214 179.600 177.584 -0.331 0.000 1.181 69 A CA 1.763 53.645 52.037 -0.259 0.000 0.620 69 A CB -0.503 18.373 19.000 -0.207 0.000 0.819 69 A HN 0.165 nan 8.150 nan 0.000 0.442 70 S N 0.042 115.481 115.700 -0.434 0.000 2.368 70 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 70 S C 2.319 176.461 174.600 -0.765 0.000 1.030 70 S CA 1.196 59.121 58.200 -0.458 0.000 0.999 70 S CB -0.518 62.400 63.200 -0.470 0.000 0.844 70 S HN 0.806 nan 8.310 nan 0.000 0.459 71 A N 1.597 123.680 122.820 -1.228 0.000 1.908 71 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 71 A C 2.191 179.552 177.584 -0.370 0.000 1.181 71 A CA 1.396 52.804 52.037 -1.048 0.000 0.627 71 A CB -0.604 18.071 19.000 -0.541 0.000 0.818 71 A HN 0.355 nan 8.150 nan 0.000 0.445 72 Q N -0.589 119.038 119.800 -0.289 0.000 2.050 72 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 72 Q C 2.269 178.167 176.000 -0.170 0.000 0.980 72 Q CA 2.084 57.787 55.803 -0.167 0.000 0.840 72 Q CB -1.175 27.476 28.738 -0.145 0.000 0.898 72 Q HN 0.682 nan 8.270 nan 0.000 0.424 73 T N 0.500 114.904 114.554 -0.249 0.000 2.720 73 T HA -0.155 4.194 4.350 -0.000 0.000 0.268 73 T C 1.584 176.061 174.700 -0.372 0.000 1.037 73 T CA 1.360 63.264 62.100 -0.326 0.000 1.144 73 T CB -0.341 68.264 68.868 -0.438 0.000 0.864 73 T HN 0.275 nan 8.240 nan 0.000 0.444 74 Y N 1.164 121.443 120.300 -0.036 0.000 2.395 74 Y HA 0.100 4.650 4.550 -0.000 0.000 0.293 74 Y C 2.551 178.497 175.900 0.078 0.000 1.123 74 Y CA 0.343 58.499 58.100 0.093 0.000 1.227 74 Y CB -0.238 38.381 38.460 0.266 0.000 1.012 74 Y HN 0.072 nan 8.280 nan 0.000 0.552 75 R N -0.194 120.375 120.500 0.115 0.000 2.081 75 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 75 R C 2.113 178.427 176.300 0.024 0.000 1.131 75 R CA 1.291 57.441 56.100 0.083 0.000 0.960 75 R CB -0.192 30.136 30.300 0.046 0.000 0.856 75 R HN 0.203 nan 8.270 nan 0.000 0.436 76 E N 0.804 120.983 120.200 -0.034 0.000 2.077 76 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 76 E C 1.543 178.090 176.600 -0.089 0.000 0.989 76 E CA 1.152 57.511 56.400 -0.068 0.000 0.800 76 E CB -0.118 29.524 29.700 -0.097 0.000 0.746 76 E HN 0.243 nan 8.360 nan 0.000 0.452 77 N N 0.570 119.221 118.700 -0.082 0.000 2.223 77 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 77 N C 2.068 177.517 175.510 -0.100 0.000 1.016 77 N CA 0.513 53.500 53.050 -0.104 0.000 0.863 77 N CB -0.357 38.119 38.487 -0.017 0.000 0.983 77 N HN 0.179 nan 8.380 nan 0.000 0.429 78 L N 0.767 122.005 121.223 0.026 0.000 2.046 78 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 78 L C 2.393 179.245 176.870 -0.031 0.000 1.077 78 L CA 1.172 56.050 54.840 0.064 0.000 0.747 78 L CB -0.181 41.976 42.059 0.162 0.000 0.896 78 L HN 0.126 nan 8.230 nan 0.000 0.432 79 R N -0.183 120.288 120.500 -0.049 0.000 2.092 79 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 79 R C 2.263 178.462 176.300 -0.169 0.000 1.119 79 R CA 1.280 57.336 56.100 -0.074 0.000 0.970 79 R CB -0.395 29.873 30.300 -0.054 0.000 0.864 79 R HN 0.342 nan 8.270 nan 0.000 0.440 80 I N 0.711 121.120 120.570 -0.268 0.000 2.252 80 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 80 I C 2.620 178.315 176.117 -0.704 0.000 1.102 80 I CA 1.203 62.209 61.300 -0.490 0.000 1.385 80 I CB -0.399 37.262 38.000 -0.565 0.000 1.064 80 I HN 0.174 nan 8.210 nan 0.000 0.414 81 A N 0.873 123.329 122.820 -0.608 0.000 1.940 81 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 81 A C 2.313 179.719 177.584 -0.297 0.000 1.176 81 A CA 1.355 53.009 52.037 -0.638 0.000 0.631 81 A CB -0.829 17.546 19.000 -1.042 0.000 0.814 81 A HN 0.383 nan 8.150 nan 0.000 0.446 82 L N -0.998 120.108 121.223 -0.195 0.000 2.042 82 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 82 L C 2.941 179.796 176.870 -0.024 0.000 1.076 82 L CA 1.685 56.483 54.840 -0.071 0.000 0.749 82 L CB -0.522 41.509 42.059 -0.047 0.000 0.893 82 L HN 0.409 nan 8.230 nan 0.000 0.432 83 R N -1.057 119.398 120.500 -0.076 0.000 2.070 83 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 83 R C 2.299 178.646 176.300 0.078 0.000 1.137 83 R CA 1.414 57.512 56.100 -0.003 0.000 0.945 83 R CB -0.546 29.747 30.300 -0.011 0.000 0.845 83 R HN 0.257 nan 8.270 nan 0.000 0.430 84 Y N -0.562 119.612 120.300 -0.210 0.000 2.333 84 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 84 Y C 1.349 176.970 175.900 -0.465 0.000 1.144 84 Y CA 0.600 58.475 58.100 -0.375 0.000 1.228 84 Y CB -0.380 37.745 38.460 -0.557 0.000 0.985 84 Y HN 0.111 nan 8.280 nan 0.000 0.542 85 Y N -0.198 120.161 120.300 0.098 0.000 2.555 85 Y HA 0.184 4.734 4.550 -0.000 0.000 0.259 85 Y C 0.370 176.305 175.900 0.057 0.000 1.179 85 Y CA -0.789 57.358 58.100 0.079 0.000 1.230 85 Y CB -0.411 38.113 38.460 0.106 0.000 1.146 85 Y HN 0.060 nan 8.280 nan 0.000 0.526 86 N N 1.051 119.833 118.700 0.137 0.000 2.740 86 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 86 N C -0.608 174.964 175.510 0.104 0.000 1.062 86 N CA 0.778 53.885 53.050 0.095 0.000 0.704 86 N CB -1.361 37.174 38.487 0.080 0.000 0.968 86 N HN 0.544 nan 8.380 nan 0.000 0.547 87 Q N -0.138 119.725 119.800 0.105 0.000 2.215 87 Q HA 0.478 4.818 4.340 -0.000 0.000 0.256 87 Q C 0.325 176.376 176.000 0.085 0.000 0.972 87 Q CA -0.531 55.332 55.803 0.101 0.000 0.889 87 Q CB 1.520 30.299 28.738 0.068 0.000 1.281 87 Q HN 0.242 nan 8.270 nan 0.000 0.456 88 S N 0.351 116.118 115.700 0.111 0.000 2.585 88 S HA 0.006 4.476 4.470 -0.000 0.000 0.273 88 S C 0.512 175.180 174.600 0.113 0.000 1.339 88 S CA -0.204 58.055 58.200 0.097 0.000 1.028 88 S CB 0.587 63.843 63.200 0.093 0.000 0.906 88 S HN 0.622 nan 8.310 nan 0.000 0.528 89 E N 2.189 122.438 120.200 0.082 0.000 2.511 89 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 89 E C 1.599 178.251 176.600 0.087 0.000 1.066 89 E CA 0.523 56.973 56.400 0.083 0.000 0.871 89 E CB -0.077 29.656 29.700 0.054 0.000 0.863 89 E HN 0.706 nan 8.360 nan 0.000 0.520 90 A N 1.190 124.059 122.820 0.083 0.000 2.132 90 A HA 0.162 4.482 4.320 -0.000 0.000 0.213 90 A C 1.333 178.950 177.584 0.055 0.000 1.154 90 A CA 0.534 52.606 52.037 0.060 0.000 0.753 90 A CB 0.104 19.130 19.000 0.044 0.000 0.826 90 A HN 0.207 nan 8.150 nan 0.000 0.469 91 G N -0.705 108.151 108.800 0.092 0.000 2.451 91 G HA2 0.427 4.387 3.960 -0.000 0.000 0.303 91 G HA3 0.427 4.387 3.960 -0.000 0.000 0.303 91 G C -0.216 174.647 174.900 -0.063 0.000 1.166 91 G CA 0.136 45.235 45.100 -0.002 0.000 0.884 91 G HN 0.190 nan 8.290 nan 0.000 0.514 92 S N 0.061 115.616 115.700 -0.240 0.000 2.499 92 S HA 0.529 4.999 4.470 -0.000 0.000 0.279 92 S C -0.469 173.823 174.600 -0.513 0.000 1.219 92 S CA -0.713 57.361 58.200 -0.210 0.000 1.062 92 S CB 0.142 63.262 63.200 -0.134 0.000 0.978 92 S HN 0.578 nan 8.310 nan 0.000 0.489 93 H N 2.912 121.976 119.070 -0.010 0.000 2.946 93 H HA 0.565 5.121 4.556 -0.000 0.000 0.365 93 H C -0.833 174.472 175.328 -0.037 0.000 1.197 93 H CA -0.678 55.323 56.048 -0.078 0.000 1.131 93 H CB 1.586 31.340 29.762 -0.014 0.000 1.849 93 H HN 0.508 nan 8.280 nan 0.000 0.555 94 I N 2.316 122.891 120.570 0.008 0.000 2.534 94 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 94 I C -0.467 175.719 176.117 0.115 0.000 1.077 94 I CA -0.437 60.893 61.300 0.050 0.000 1.051 94 I CB 2.318 40.310 38.000 -0.013 0.000 1.234 94 I HN 0.215 nan 8.210 nan 0.000 0.425 95 I N 5.671 126.374 120.570 0.221 0.000 2.377 95 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 95 I C -0.416 175.799 176.117 0.163 0.000 0.987 95 I CA -0.400 61.059 61.300 0.264 0.000 1.185 95 I CB 1.705 39.914 38.000 0.347 0.000 1.341 95 I HN 0.526 nan 8.210 nan 0.000 0.455 96 Q N 4.584 124.472 119.800 0.147 0.000 2.377 96 Q HA 0.746 5.086 4.340 -0.000 0.000 0.271 96 Q C -1.446 174.597 176.000 0.072 0.000 1.077 96 Q CA -0.784 55.072 55.803 0.088 0.000 0.820 96 Q CB 3.350 32.126 28.738 0.064 0.000 1.347 96 Q HN 0.382 nan 8.270 nan 0.000 0.444 97 V N 1.949 121.851 119.914 -0.019 0.000 2.841 97 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 97 V C -0.845 175.144 176.094 -0.175 0.000 1.090 97 V CA -0.832 61.337 62.300 -0.218 0.000 0.930 97 V CB 2.039 33.678 31.823 -0.307 0.000 1.014 97 V HN 0.743 nan 8.190 nan 0.000 0.425 98 M N 4.231 123.681 119.600 -0.251 0.000 2.465 98 M HA 0.650 5.130 4.480 -0.000 0.000 0.316 98 M C -2.394 173.731 176.300 -0.291 0.000 1.121 98 M CA -0.390 54.840 55.300 -0.117 0.000 0.934 98 M CB 2.023 34.694 32.600 0.118 0.000 1.692 98 M HN 0.720 nan 8.290 nan 0.000 0.444 99 Y N 1.179 121.378 120.300 -0.169 0.000 2.499 99 Y HA 0.804 5.354 4.550 -0.000 0.000 0.347 99 Y C 0.416 176.361 175.900 0.075 0.000 0.987 99 Y CA -0.375 57.731 58.100 0.011 0.000 1.044 99 Y CB 2.680 41.175 38.460 0.059 0.000 1.245 99 Y HN 0.832 nan 8.280 nan 0.000 0.461 100 G N 0.259 109.280 108.800 0.369 0.000 2.667 100 G HA2 0.528 4.488 3.960 -0.000 0.000 0.294 100 G HA3 0.528 4.488 3.960 -0.000 0.000 0.294 100 G C -1.778 173.329 174.900 0.345 0.000 1.467 100 G CA -0.880 44.397 45.100 0.295 0.000 0.852 100 G HN 0.946 nan 8.290 nan 0.000 0.521 101 c N 0.219 118.977 118.600 0.263 0.000 2.626 101 c HA 0.887 5.457 4.570 -0.000 0.000 0.310 101 c C -1.148 173.056 174.090 0.190 0.000 1.191 101 c CA -1.330 55.117 56.329 0.198 0.000 1.517 101 c CB 1.737 44.296 42.510 0.082 0.000 2.102 101 c HN 0.617 nan 8.230 nan 0.000 0.479 102 D N 1.824 122.326 120.400 0.171 0.000 2.278 102 D HA 0.631 5.270 4.640 -0.000 0.000 0.245 102 D C -0.092 176.259 176.300 0.085 0.000 1.052 102 D CA -0.056 54.028 54.000 0.140 0.000 0.834 102 D CB 2.126 43.024 40.800 0.163 0.000 1.194 102 D HN 0.871 nan 8.370 nan 0.000 0.481 103 V N -1.158 118.806 119.914 0.083 0.000 2.864 103 V HA 0.961 5.080 4.120 -0.000 0.000 0.314 103 V C 0.528 176.652 176.094 0.051 0.000 1.073 103 V CA -0.837 61.499 62.300 0.059 0.000 0.956 103 V CB 1.647 33.505 31.823 0.058 0.000 1.023 103 V HN 0.480 nan 8.190 nan 0.000 0.435 104 G N 1.344 110.161 108.800 0.029 0.000 2.588 104 G HA2 0.547 4.507 3.960 -0.000 0.000 0.281 104 G HA3 0.547 4.507 3.960 -0.000 0.000 0.281 104 G C -1.766 173.154 174.900 0.034 0.000 1.236 104 G CA -1.200 43.909 45.100 0.015 0.000 0.969 104 G HN 0.643 nan 8.290 nan 0.000 0.504 105 P HA -0.085 nan 4.420 nan 0.000 0.217 105 P C 1.001 178.319 177.300 0.031 0.000 1.148 105 P CA 1.518 64.639 63.100 0.035 0.000 0.828 105 P CB 0.134 31.840 31.700 0.010 0.000 0.783 106 D N -2.211 118.197 120.400 0.014 0.000 2.328 106 D HA 0.106 4.746 4.640 -0.000 0.000 0.226 106 D C 1.403 177.702 176.300 -0.002 0.000 1.066 106 D CA 0.460 54.462 54.000 0.002 0.000 0.861 106 D CB -1.046 39.752 40.800 -0.005 0.000 0.912 106 D HN 0.206 nan 8.370 nan 0.000 0.521 107 G N 0.368 109.174 108.800 0.011 0.000 2.184 107 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 107 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 107 G C 0.278 175.174 174.900 -0.006 0.000 0.975 107 G CA -0.028 45.072 45.100 0.001 0.000 0.642 107 G HN 0.449 nan 8.290 nan 0.000 0.536 108 R N -0.353 120.144 120.500 -0.004 0.000 2.490 108 R HA 0.444 4.784 4.340 -0.000 0.000 0.280 108 R C 0.503 176.802 176.300 -0.003 0.000 1.077 108 R CA -0.806 55.288 56.100 -0.009 0.000 1.065 108 R CB 1.002 31.296 30.300 -0.011 0.000 1.003 108 R HN 0.272 nan 8.270 nan 0.000 0.470 109 L N 3.658 124.875 121.223 -0.009 0.000 2.584 109 L HA -0.069 4.271 4.340 -0.000 0.000 0.272 109 L C 0.720 177.586 176.870 -0.008 0.000 1.195 109 L CA 0.785 55.621 54.840 -0.007 0.000 0.920 109 L CB 0.247 42.295 42.059 -0.019 0.000 1.173 109 L HN 0.670 nan 8.230 nan 0.000 0.489 110 L N 4.897 126.122 121.223 0.002 0.000 2.145 110 L HA 0.196 4.536 4.340 -0.000 0.000 0.201 110 L C 0.797 177.654 176.870 -0.022 0.000 1.075 110 L CA 0.560 55.398 54.840 -0.002 0.000 0.773 110 L CB -0.169 41.898 42.059 0.015 0.000 0.936 110 L HN 0.831 nan 8.230 nan 0.000 0.451 111 R N -1.426 119.056 120.500 -0.030 0.000 2.753 111 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 111 R C -1.024 175.184 176.300 -0.154 0.000 1.034 111 R CA -0.549 55.484 56.100 -0.111 0.000 0.869 111 R CB 0.570 30.770 30.300 -0.167 0.000 1.264 111 R HN -0.108 nan 8.270 nan 0.000 0.481 112 G N 0.407 109.071 108.800 -0.226 0.000 2.489 112 G HA2 0.669 4.629 3.960 -0.000 0.000 0.327 112 G HA3 0.669 4.629 3.960 -0.000 0.000 0.327 112 G C -1.223 173.453 174.900 -0.373 0.000 1.189 112 G CA -0.569 44.436 45.100 -0.158 0.000 0.962 112 G HN 0.555 nan 8.290 nan 0.000 0.486 113 H N -0.023 119.090 119.070 0.073 0.000 2.865 113 H HA 0.377 4.933 4.556 -0.000 0.000 0.362 113 H C -1.215 174.137 175.328 0.040 0.000 1.114 113 H CA -0.617 55.463 56.048 0.053 0.000 1.208 113 H CB 2.458 32.254 29.762 0.056 0.000 1.727 113 H HN 0.622 nan 8.280 nan 0.000 0.534 114 N N 2.559 121.322 118.700 0.106 0.000 2.572 114 N HA 0.114 4.854 4.740 -0.000 0.000 0.287 114 N C -1.577 173.938 175.510 0.008 0.000 1.136 114 N CA -0.206 52.786 53.050 -0.095 0.000 0.900 114 N CB 1.941 40.377 38.487 -0.085 0.000 1.484 114 N HN 0.570 nan 8.380 nan 0.000 0.526 115 Q N 2.112 121.807 119.800 -0.175 0.000 2.423 115 Q HA 0.434 4.774 4.340 -0.000 0.000 0.278 115 Q C -1.675 174.178 176.000 -0.245 0.000 1.097 115 Q CA -0.710 55.105 55.803 0.019 0.000 0.809 115 Q CB 2.577 31.374 28.738 0.098 0.000 1.391 115 Q HN 0.484 nan 8.270 nan 0.000 0.428 116 Y N -0.425 120.029 120.300 0.257 0.000 2.512 116 Y HA 0.762 5.311 4.550 -0.000 0.000 0.348 116 Y C -0.428 175.648 175.900 0.294 0.000 0.990 116 Y CA -0.886 57.384 58.100 0.284 0.000 1.033 116 Y CB 2.306 41.011 38.460 0.408 0.000 1.259 116 Y HN 0.709 nan 8.280 nan 0.000 0.461 117 A N 1.665 124.714 122.820 0.380 0.000 2.454 117 A HA 0.761 5.081 4.320 -0.000 0.000 0.302 117 A C -2.481 175.294 177.584 0.319 0.000 1.079 117 A CA -0.755 51.476 52.037 0.324 0.000 0.731 117 A CB 1.489 20.604 19.000 0.191 0.000 1.299 117 A HN 0.649 nan 8.150 nan 0.000 0.413 118 Y N 0.964 121.342 120.300 0.129 0.000 2.361 118 Y HA 0.439 4.989 4.550 -0.000 0.000 0.337 118 Y C -0.291 175.626 175.900 0.028 0.000 0.965 118 Y CA -0.952 57.169 58.100 0.037 0.000 1.091 118 Y CB 1.278 39.720 38.460 -0.030 0.000 1.182 118 Y HN 0.883 nan 8.280 nan 0.000 0.450 119 D N 4.448 124.584 120.400 -0.440 0.000 2.751 119 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 119 D C 1.168 177.382 176.300 -0.144 0.000 1.149 119 D CA 2.035 55.824 54.000 -0.350 0.000 0.682 119 D CB -1.148 39.360 40.800 -0.487 0.000 1.068 119 D HN 1.299 nan 8.370 nan 0.000 0.429 120 G N -0.463 108.303 108.800 -0.057 0.000 2.159 120 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.256 120 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.256 120 G C 0.276 175.190 174.900 0.022 0.000 0.977 120 G CA 0.717 45.808 45.100 -0.015 0.000 0.652 120 G HN 0.619 nan 8.290 nan 0.000 0.531 121 K N 0.690 121.123 120.400 0.056 0.000 2.221 121 K HA 0.461 4.780 4.320 -0.000 0.000 0.258 121 K C -0.598 176.108 176.600 0.178 0.000 0.944 121 K CA -0.912 55.432 56.287 0.095 0.000 0.823 121 K CB 0.818 33.367 32.500 0.080 0.000 1.113 121 K HN -0.003 nan 8.250 nan 0.000 0.431 122 D N 2.657 123.156 120.400 0.166 0.000 2.571 122 D HA -0.096 4.544 4.640 -0.000 0.000 0.231 122 D C -0.002 176.480 176.300 0.302 0.000 1.133 122 D CA 0.717 54.847 54.000 0.217 0.000 0.862 122 D CB 0.382 41.279 40.800 0.161 0.000 1.179 122 D HN 0.494 nan 8.370 nan 0.000 0.474 123 Y N 2.407 122.837 120.300 0.217 0.000 2.740 123 Y HA 0.407 4.957 4.550 -0.000 0.000 0.257 123 Y C 0.107 176.103 175.900 0.160 0.000 1.064 123 Y CA 0.044 58.270 58.100 0.211 0.000 1.351 123 Y CB 0.634 39.248 38.460 0.257 0.000 1.439 123 Y HN 0.429 nan 8.280 nan 0.000 0.488 124 I N 0.621 121.358 120.570 0.277 0.000 2.913 124 I HA 0.667 4.837 4.170 -0.000 0.000 0.302 124 I C -1.858 174.562 176.117 0.505 0.000 1.246 124 I CA -1.106 60.308 61.300 0.190 0.000 1.010 124 I CB 2.147 40.072 38.000 -0.125 0.000 1.259 124 I HN 0.165 nan 8.210 nan 0.000 0.434 125 A N 5.831 128.959 122.820 0.514 0.000 2.455 125 A HA 0.643 4.963 4.320 -0.000 0.000 0.300 125 A C -1.651 176.258 177.584 0.542 0.000 1.040 125 A CA -0.517 51.829 52.037 0.515 0.000 0.697 125 A CB 1.643 20.820 19.000 0.296 0.000 1.265 125 A HN 0.623 nan 8.150 nan 0.000 0.407 126 L N 2.197 123.635 121.223 0.357 0.000 2.410 126 L HA 0.266 4.606 4.340 -0.000 0.000 0.273 126 L C 0.130 176.929 176.870 -0.119 0.000 1.152 126 L CA 0.061 54.768 54.840 -0.221 0.000 0.855 126 L CB -0.017 41.864 42.059 -0.296 0.000 1.129 126 L HN 0.715 nan 8.230 nan 0.000 0.463 127 N N 3.033 121.616 118.700 -0.195 0.000 2.354 127 N HA -0.010 4.729 4.740 -0.000 0.000 0.246 127 N C 0.722 176.157 175.510 -0.126 0.000 1.285 127 N CA -0.101 52.887 53.050 -0.103 0.000 0.925 127 N CB 0.429 38.862 38.487 -0.089 0.000 1.174 127 N HN 0.723 nan 8.380 nan 0.000 0.478 128 E N 0.132 120.277 120.200 -0.091 0.000 2.204 128 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 128 E C 0.268 176.805 176.600 -0.105 0.000 0.990 128 E CA 1.056 57.392 56.400 -0.107 0.000 0.821 128 E CB 0.059 29.711 29.700 -0.079 0.000 0.750 128 E HN 0.554 nan 8.360 nan 0.000 0.477 129 D N 0.359 120.701 120.400 -0.097 0.000 2.350 129 D HA -0.199 4.441 4.640 -0.000 0.000 0.216 129 D C 1.045 177.279 176.300 -0.109 0.000 0.968 129 D CA 0.495 54.441 54.000 -0.089 0.000 0.894 129 D CB -0.449 40.306 40.800 -0.075 0.000 0.909 129 D HN 0.379 nan 8.370 nan 0.000 0.520 130 L N -0.841 120.292 121.223 -0.150 0.000 4.001 130 L HA -0.263 4.077 4.340 -0.000 0.000 0.413 130 L C 0.497 177.253 176.870 -0.191 0.000 1.185 130 L CA 0.607 55.345 54.840 -0.170 0.000 0.963 130 L CB -2.380 39.621 42.059 -0.097 0.000 1.976 130 L HN 0.107 nan 8.230 nan 0.000 0.939 131 S N -2.639 112.923 115.700 -0.230 0.000 2.784 131 S HA 0.160 4.630 4.470 -0.000 0.000 0.266 131 S C 0.506 174.959 174.600 -0.244 0.000 1.079 131 S CA 0.358 58.450 58.200 -0.179 0.000 0.989 131 S CB 1.065 64.211 63.200 -0.089 0.000 0.926 131 S HN 0.605 nan 8.310 nan 0.000 0.497 132 S N -0.113 115.400 115.700 -0.312 0.000 2.671 132 S HA 0.810 5.280 4.470 -0.000 0.000 0.299 132 S C -1.718 172.634 174.600 -0.412 0.000 1.116 132 S CA -0.863 57.190 58.200 -0.246 0.000 0.912 132 S CB 1.221 64.388 63.200 -0.055 0.000 1.130 132 S HN 0.388 nan 8.310 nan 0.000 0.501 133 W N -0.047 121.301 121.300 0.079 0.000 2.781 133 W HA 0.609 5.269 4.660 -0.000 0.000 0.345 133 W C -0.598 175.951 176.519 0.051 0.000 1.085 133 W CA -0.566 56.834 57.345 0.091 0.000 1.198 133 W CB 2.250 31.773 29.460 0.105 0.000 1.423 133 W HN 0.574 nan 8.180 nan 0.000 0.532 134 T N 2.366 117.117 114.554 0.327 0.000 2.791 134 T HA 0.630 4.979 4.350 -0.000 0.000 0.288 134 T C -0.377 174.414 174.700 0.152 0.000 0.999 134 T CA -0.460 61.751 62.100 0.185 0.000 0.952 134 T CB 0.772 69.720 68.868 0.133 0.000 0.938 134 T HN 0.480 nan 8.240 nan 0.000 0.444 135 A N 2.082 124.932 122.820 0.050 0.000 2.301 135 A HA 0.777 5.097 4.320 -0.000 0.000 0.312 135 A C 1.276 178.823 177.584 -0.062 0.000 1.182 135 A CA -0.557 51.431 52.037 -0.081 0.000 0.826 135 A CB 0.609 19.503 19.000 -0.176 0.000 1.134 135 A HN 0.943 nan 8.150 nan 0.000 0.501 136 A N 1.708 124.478 122.820 -0.083 0.000 2.072 136 A HA 0.371 4.691 4.320 -0.000 0.000 0.216 136 A C 0.538 178.117 177.584 -0.009 0.000 1.156 136 A CA 1.587 53.620 52.037 -0.006 0.000 0.701 136 A CB -0.337 18.695 19.000 0.054 0.000 0.816 136 A HN 0.991 nan 8.150 nan 0.000 0.458 137 D N -4.896 115.464 120.400 -0.067 0.000 2.713 137 D HA 0.194 4.834 4.640 -0.000 0.000 0.306 137 D C 0.500 176.732 176.300 -0.114 0.000 1.299 137 D CA 0.281 54.264 54.000 -0.030 0.000 0.823 137 D CB -0.168 40.687 40.800 0.091 0.000 1.353 137 D HN -0.042 nan 8.370 nan 0.000 0.447 138 T N -3.188 111.308 114.554 -0.098 0.000 2.995 138 T HA 0.133 4.483 4.350 -0.000 0.000 0.269 138 T C 1.778 176.307 174.700 -0.285 0.000 1.091 138 T CA 1.178 63.177 62.100 -0.168 0.000 1.128 138 T CB -0.469 68.320 68.868 -0.131 0.000 0.891 138 T HN 0.578 nan 8.240 nan 0.000 0.492 139 A N 1.973 124.607 122.820 -0.309 0.000 1.855 139 A HA 0.432 4.752 4.320 -0.000 0.000 0.215 139 A C 2.822 180.146 177.584 -0.434 0.000 1.191 139 A CA 1.521 53.276 52.037 -0.470 0.000 0.613 139 A CB -1.416 17.181 19.000 -0.672 0.000 0.829 139 A HN 0.707 nan 8.150 nan 0.000 0.442 140 A N -0.729 121.776 122.820 -0.525 0.000 2.019 140 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 140 A C 2.047 179.281 177.584 -0.583 0.000 1.164 140 A CA 1.620 53.110 52.037 -0.912 0.000 0.644 140 A CB -0.548 17.764 19.000 -1.146 0.000 0.805 140 A HN 0.671 nan 8.150 nan 0.000 0.449 141 Q N -0.652 118.903 119.800 -0.408 0.000 2.226 141 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 141 Q C 1.799 177.588 176.000 -0.352 0.000 0.975 141 Q CA 1.044 56.658 55.803 -0.316 0.000 0.866 141 Q CB -0.216 28.388 28.738 -0.224 0.000 0.915 141 Q HN 0.605 nan 8.270 nan 0.000 0.440 142 I N 0.291 120.598 120.570 -0.439 0.000 2.202 142 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 142 I C 2.124 177.990 176.117 -0.418 0.000 1.091 142 I CA 1.502 62.523 61.300 -0.464 0.000 1.368 142 I CB -1.469 36.060 38.000 -0.785 0.000 1.058 142 I HN 0.179 nan 8.210 nan 0.000 0.410 143 T N 0.520 114.792 114.554 -0.469 0.000 2.720 143 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 143 T C 1.863 176.011 174.700 -0.920 0.000 1.037 143 T CA 1.662 63.326 62.100 -0.728 0.000 1.144 143 T CB -0.258 68.101 68.868 -0.850 0.000 0.864 143 T HN 0.390 nan 8.240 nan 0.000 0.444 144 Q N 0.793 120.170 119.800 -0.706 0.000 2.061 144 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 144 Q C 2.471 178.290 176.000 -0.301 0.000 0.984 144 Q CA 1.508 56.983 55.803 -0.547 0.000 0.846 144 Q CB -0.057 28.499 28.738 -0.304 0.000 0.902 144 Q HN 0.449 nan 8.270 nan 0.000 0.421 145 R N 0.102 120.462 120.500 -0.233 0.000 2.091 145 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 145 R C 2.427 178.681 176.300 -0.076 0.000 1.136 145 R CA 1.864 57.891 56.100 -0.120 0.000 0.959 145 R CB -0.109 30.113 30.300 -0.130 0.000 0.856 145 R HN 0.210 nan 8.270 nan 0.000 0.437 146 K N -0.671 119.653 120.400 -0.127 0.000 2.057 146 K HA -0.166 4.153 4.320 -0.000 0.000 0.207 146 K C 1.807 178.505 176.600 0.163 0.000 1.049 146 K CA 1.338 57.620 56.287 -0.009 0.000 0.931 146 K CB -0.077 32.401 32.500 -0.037 0.000 0.714 146 K HN 0.217 nan 8.250 nan 0.000 0.440 147 W N 1.657 122.834 121.300 -0.204 0.000 2.436 147 W HA -0.008 4.651 4.660 -0.000 0.000 0.284 147 W C 1.706 178.221 176.519 -0.007 0.000 1.225 147 W CA 0.389 57.617 57.345 -0.195 0.000 1.271 147 W CB -0.561 28.558 29.460 -0.568 0.000 1.114 147 W HN 0.195 nan 8.180 nan 0.000 0.559 148 E N 0.104 120.433 120.200 0.214 0.000 2.047 148 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 148 E C 2.369 179.063 176.600 0.157 0.000 0.987 148 E CA 1.495 58.036 56.400 0.234 0.000 0.799 148 E CB -0.435 29.371 29.700 0.177 0.000 0.752 148 E HN 0.086 nan 8.360 nan 0.000 0.449 149 A N 1.264 124.148 122.820 0.107 0.000 1.908 149 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 149 A C 2.239 179.873 177.584 0.084 0.000 1.181 149 A CA 1.776 53.859 52.037 0.077 0.000 0.627 149 A CB -0.451 18.578 19.000 0.049 0.000 0.818 149 A HN 0.279 nan 8.150 nan 0.000 0.445 150 A N -1.881 121.002 122.820 0.106 0.000 2.275 150 A HA 0.305 4.625 4.320 -0.000 0.000 0.212 150 A C 0.876 178.512 177.584 0.086 0.000 1.201 150 A CA 0.127 52.214 52.037 0.083 0.000 0.843 150 A CB -0.127 18.919 19.000 0.077 0.000 0.873 150 A HN 0.371 nan 8.150 nan 0.000 0.492 151 R N -1.262 119.315 120.500 0.129 0.000 3.416 151 R HA -0.153 4.186 4.340 -0.000 0.000 0.263 151 R C 0.751 177.133 176.300 0.136 0.000 1.053 151 R CA 0.769 56.953 56.100 0.139 0.000 0.705 151 R CB -2.774 27.580 30.300 0.089 0.000 1.124 151 R HN 0.361 nan 8.270 nan 0.000 0.444 152 V N -0.097 119.918 119.914 0.169 0.000 2.427 152 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 152 V C 2.625 178.849 176.094 0.216 0.000 1.051 152 V CA 2.284 64.635 62.300 0.084 0.000 1.048 152 V CB -0.384 31.320 31.823 -0.198 0.000 0.666 152 V HN 0.652 nan 8.190 nan 0.000 0.456 153 A N -0.090 122.956 122.820 0.377 0.000 1.940 153 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 153 A C 2.099 179.725 177.584 0.070 0.000 1.176 153 A CA 2.076 54.212 52.037 0.164 0.000 0.631 153 A CB -0.469 18.506 19.000 -0.042 0.000 0.814 153 A HN 0.571 nan 8.150 nan 0.000 0.446 154 E N -0.081 120.168 120.200 0.083 0.000 2.077 154 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 154 E C 2.242 178.880 176.600 0.063 0.000 0.989 154 E CA 1.741 58.175 56.400 0.055 0.000 0.800 154 E CB -0.246 29.486 29.700 0.053 0.000 0.746 154 E HN 0.798 nan 8.360 nan 0.000 0.452 155 Q N -0.102 119.742 119.800 0.073 0.000 2.119 155 Q HA -0.065 4.274 4.340 -0.000 0.000 0.201 155 Q C 2.219 178.292 176.000 0.121 0.000 0.972 155 Q CA 0.939 56.787 55.803 0.074 0.000 0.847 155 Q CB -0.084 28.679 28.738 0.041 0.000 0.903 155 Q HN 0.269 nan 8.270 nan 0.000 0.433 156 L N 0.297 121.605 121.223 0.141 0.000 2.056 156 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 156 L C 2.675 179.661 176.870 0.194 0.000 1.078 156 L CA 1.179 56.149 54.840 0.216 0.000 0.749 156 L CB -0.402 41.789 42.059 0.220 0.000 0.901 156 L HN 0.176 nan 8.230 nan 0.000 0.433 157 R N 0.477 121.034 120.500 0.095 0.000 2.091 157 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 157 R C 2.332 178.673 176.300 0.068 0.000 1.136 157 R CA 1.559 57.691 56.100 0.053 0.000 0.959 157 R CB -0.285 30.021 30.300 0.008 0.000 0.856 157 R HN 0.344 nan 8.270 nan 0.000 0.437 158 A N 0.260 123.131 122.820 0.084 0.000 1.883 158 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 158 A C 2.053 179.701 177.584 0.107 0.000 1.186 158 A CA 1.583 53.668 52.037 0.080 0.000 0.624 158 A CB -1.012 18.036 19.000 0.080 0.000 0.822 158 A HN 0.660 nan 8.150 nan 0.000 0.444 159 Y N 0.497 120.825 120.300 0.047 0.000 2.145 159 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 159 Y C 1.941 177.886 175.900 0.075 0.000 1.145 159 Y CA 1.945 60.075 58.100 0.051 0.000 1.148 159 Y CB -0.386 38.097 38.460 0.039 0.000 0.981 159 Y HN 0.202 nan 8.280 nan 0.000 0.507 160 L N -0.028 121.180 121.223 -0.024 0.000 2.093 160 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 160 L C 2.263 179.067 176.870 -0.111 0.000 1.085 160 L CA 1.699 56.476 54.840 -0.105 0.000 0.755 160 L CB -0.489 41.618 42.059 0.081 0.000 0.904 160 L HN 0.263 nan 8.230 nan 0.000 0.435 161 E N -0.389 119.777 120.200 -0.056 0.000 2.299 161 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 161 E C 1.729 178.297 176.600 -0.053 0.000 0.998 161 E CA 0.642 57.016 56.400 -0.044 0.000 0.851 161 E CB 0.120 29.807 29.700 -0.021 0.000 0.795 161 E HN 0.539 nan 8.360 nan 0.000 0.492 162 G N 0.726 109.488 108.800 -0.065 0.000 2.601 162 G HA2 0.030 3.990 3.960 -0.000 0.000 0.214 162 G HA3 0.030 3.990 3.960 -0.000 0.000 0.214 162 G C 1.222 176.097 174.900 -0.042 0.000 2.067 162 G CA -0.370 44.710 45.100 -0.033 0.000 0.774 162 G HN -0.019 nan 8.290 nan 0.000 0.729 163 L N 0.200 121.418 121.223 -0.009 0.000 2.081 163 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 163 L C 2.986 179.866 176.870 0.017 0.000 1.080 163 L CA 1.113 56.026 54.840 0.121 0.000 0.754 163 L CB -0.426 41.753 42.059 0.201 0.000 0.893 163 L HN 0.475 nan 8.230 nan 0.000 0.433 164 c N -0.708 117.644 118.600 -0.413 0.000 2.432 164 c HA -0.120 4.450 4.570 -0.000 0.000 0.277 164 c C 2.785 176.834 174.090 -0.068 0.000 1.249 164 c CA 0.823 56.935 56.329 -0.362 0.000 1.725 164 c CB -0.411 41.713 42.510 -0.643 0.000 2.028 164 c HN 0.355 nan 8.230 nan 0.000 0.477 165 V N 0.716 120.577 119.914 -0.088 0.000 2.358 165 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 165 V C 2.365 178.423 176.094 -0.060 0.000 1.047 165 V CA 2.410 64.682 62.300 -0.046 0.000 1.035 165 V CB -0.769 31.025 31.823 -0.048 0.000 0.658 165 V HN 0.600 nan 8.190 nan 0.000 0.452 166 E N -1.159 119.004 120.200 -0.061 0.000 2.072 166 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 166 E C 2.011 178.455 176.600 -0.260 0.000 0.985 166 E CA 1.745 58.059 56.400 -0.144 0.000 0.801 166 E CB -0.216 29.407 29.700 -0.129 0.000 0.750 166 E HN 0.700 nan 8.360 nan 0.000 0.452 167 W N 0.552 121.704 121.300 -0.246 0.000 2.436 167 W HA -0.038 4.622 4.660 -0.000 0.000 0.284 167 W C 2.075 178.157 176.519 -0.728 0.000 1.225 167 W CA 0.160 57.215 57.345 -0.484 0.000 1.271 167 W CB -0.369 28.879 29.460 -0.353 0.000 1.114 167 W HN 0.114 nan 8.180 nan 0.000 0.559 168 L N 1.243 122.384 121.223 -0.136 0.000 2.012 168 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 168 L C 2.297 179.061 176.870 -0.176 0.000 1.073 168 L CA 1.943 56.736 54.840 -0.078 0.000 0.748 168 L CB -0.862 41.221 42.059 0.039 0.000 0.891 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.781 119.607 120.500 -0.187 0.000 2.091 169 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 169 R C 2.462 178.611 176.300 -0.251 0.000 1.136 169 R CA 1.680 57.662 56.100 -0.196 0.000 0.959 169 R CB -0.532 29.667 30.300 -0.169 0.000 0.856 169 R HN 0.439 nan 8.270 nan 0.000 0.437 170 R N 0.292 120.584 120.500 -0.347 0.000 2.073 170 R HA -0.172 4.167 4.340 -0.000 0.000 0.234 170 R C 1.879 178.051 176.300 -0.212 0.000 1.134 170 R CA 1.599 57.489 56.100 -0.350 0.000 0.952 170 R CB -0.251 29.710 30.300 -0.565 0.000 0.850 170 R HN 0.188 nan 8.270 nan 0.000 0.433 171 Y N 1.139 121.324 120.300 -0.192 0.000 2.181 171 Y HA -0.159 4.390 4.550 -0.000 0.000 0.288 171 Y C 2.262 177.791 175.900 -0.617 0.000 1.146 171 Y CA 0.819 58.697 58.100 -0.368 0.000 1.164 171 Y CB -0.750 37.456 38.460 -0.423 0.000 0.982 171 Y HN 0.053 nan 8.280 nan 0.000 0.515 172 L N -0.359 120.665 121.223 -0.332 0.000 2.079 172 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 172 L C 2.506 179.174 176.870 -0.336 0.000 1.081 172 L CA 1.796 56.384 54.840 -0.420 0.000 0.752 172 L CB -0.398 41.412 42.059 -0.414 0.000 0.896 172 L HN 0.146 nan 8.230 nan 0.000 0.433 173 E N 0.709 120.762 120.200 -0.246 0.000 2.046 173 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 173 E C 1.789 178.296 176.600 -0.156 0.000 0.982 173 E CA 1.654 57.948 56.400 -0.177 0.000 0.800 173 E CB -0.163 29.450 29.700 -0.146 0.000 0.756 173 E HN 0.428 nan 8.360 nan 0.000 0.449 174 N N -0.857 117.761 118.700 -0.137 0.000 2.223 174 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 174 N C 1.171 176.626 175.510 -0.091 0.000 1.016 174 N CA 0.876 53.899 53.050 -0.045 0.000 0.863 174 N CB -0.093 38.450 38.487 0.093 0.000 0.983 174 N HN 0.227 nan 8.380 nan 0.000 0.429 175 G N 1.241 109.799 108.800 -0.404 0.000 3.523 175 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.270 175 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.270 175 G C 1.098 175.762 174.900 -0.394 0.000 1.134 175 G CA -0.375 44.341 45.100 -0.640 0.000 0.825 175 G HN 0.301 nan 8.290 nan 0.000 0.534 176 K N 1.203 121.459 120.400 -0.239 0.000 2.152 176 K HA -0.178 4.141 4.320 -0.000 0.000 0.206 176 K C 1.890 178.433 176.600 -0.095 0.000 1.048 176 K CA 1.658 57.845 56.287 -0.166 0.000 0.933 176 K CB -0.300 32.129 32.500 -0.117 0.000 0.721 176 K HN 0.472 nan 8.250 nan 0.000 0.447 177 E N 1.400 121.563 120.200 -0.062 0.000 2.204 177 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 177 E C 1.466 178.055 176.600 -0.018 0.000 0.990 177 E CA 1.770 58.158 56.400 -0.020 0.000 0.821 177 E CB -0.182 29.521 29.700 0.004 0.000 0.750 177 E HN 0.569 nan 8.360 nan 0.000 0.477 178 T N -1.218 113.308 114.554 -0.047 0.000 3.114 178 T HA 0.164 4.514 4.350 -0.000 0.000 0.240 178 T C 1.994 176.643 174.700 -0.085 0.000 0.983 178 T CA 0.031 62.093 62.100 -0.064 0.000 1.151 178 T CB -0.517 68.340 68.868 -0.018 0.000 0.974 178 T HN 0.088 nan 8.240 nan 0.000 0.442 179 L N 0.842 121.988 121.223 -0.128 0.000 2.201 179 L HA 0.072 4.412 4.340 -0.000 0.000 0.212 179 L C 2.206 179.127 176.870 0.085 0.000 1.105 179 L CA 1.205 56.013 54.840 -0.054 0.000 0.775 179 L CB -0.556 41.319 42.059 -0.308 0.000 0.913 179 L HN 0.350 nan 8.230 nan 0.000 0.440 180 Q N -0.195 119.618 119.800 0.022 0.000 2.201 180 Q HA 0.180 4.520 4.340 -0.000 0.000 0.236 180 Q C 0.054 176.126 176.000 0.121 0.000 0.857 180 Q CA -0.099 55.766 55.803 0.104 0.000 1.025 180 Q CB 0.721 29.468 28.738 0.015 0.000 1.124 180 Q HN 0.224 nan 8.270 nan 0.000 0.473 181 R N 0.840 121.424 120.500 0.140 0.000 2.409 181 R HA 0.580 4.919 4.340 -0.000 0.000 0.313 181 R C -1.343 175.114 176.300 0.262 0.000 0.953 181 R CA -0.255 55.934 56.100 0.148 0.000 0.849 181 R CB 1.241 31.593 30.300 0.086 0.000 1.171 181 R HN 0.088 nan 8.270 nan 0.000 0.458 182 A N 3.931 126.911 122.820 0.266 0.000 2.301 182 A HA 0.295 4.614 4.320 -0.000 0.000 0.298 182 A C -0.867 176.917 177.584 0.333 0.000 1.185 182 A CA -0.581 51.676 52.037 0.366 0.000 0.830 182 A CB 0.633 19.796 19.000 0.271 0.000 1.112 182 A HN 0.716 nan 8.150 nan 0.000 0.508 183 D N 4.506 125.152 120.400 0.409 0.000 2.329 183 D HA 0.382 5.022 4.640 -0.000 0.000 0.232 183 D C -2.411 174.045 176.300 0.259 0.000 1.088 183 D CA -1.025 53.147 54.000 0.287 0.000 0.835 183 D CB 1.566 42.523 40.800 0.262 0.000 1.078 183 D HN 0.321 nan 8.370 nan 0.000 0.495 184 P HA 0.193 nan 4.420 nan 0.000 0.274 184 P C -2.630 174.677 177.300 0.013 0.000 1.237 184 P CA -1.376 61.763 63.100 0.066 0.000 0.793 184 P CB 0.085 31.850 31.700 0.107 0.000 0.977 185 P HA 0.163 nan 4.420 nan 0.000 0.271 185 P C -0.602 176.759 177.300 0.102 0.000 1.216 185 P CA 0.035 63.167 63.100 0.054 0.000 0.776 185 P CB 0.525 32.125 31.700 -0.166 0.000 0.881 186 K N 1.518 122.023 120.400 0.176 0.000 2.248 186 K HA 0.389 4.709 4.320 -0.000 0.000 0.281 186 K C 0.474 177.210 176.600 0.227 0.000 1.054 186 K CA -0.337 56.047 56.287 0.160 0.000 0.903 186 K CB 0.457 33.043 32.500 0.142 0.000 1.077 186 K HN 0.474 nan 8.250 nan 0.000 0.474 187 T N 0.396 115.069 114.554 0.198 0.000 2.856 187 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 187 T C -0.570 174.322 174.700 0.320 0.000 1.008 187 T CA -0.918 61.321 62.100 0.231 0.000 0.997 187 T CB 1.299 70.229 68.868 0.103 0.000 0.992 187 T HN 0.792 nan 8.240 nan 0.000 0.454 188 H N -0.624 118.575 119.070 0.215 0.000 3.003 188 H HA 0.602 5.158 4.556 -0.000 0.000 0.327 188 H C -2.188 173.358 175.328 0.363 0.000 1.353 188 H CA -0.985 55.195 56.048 0.221 0.000 1.142 188 H CB 1.010 30.865 29.762 0.155 0.000 1.864 188 H HN 0.561 nan 8.280 nan 0.000 0.529 189 V N 2.230 122.355 119.914 0.351 0.000 2.448 189 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 189 V C 0.437 176.875 176.094 0.573 0.000 1.025 189 V CA -0.176 62.385 62.300 0.435 0.000 0.859 189 V CB 1.471 33.620 31.823 0.543 0.000 0.988 189 V HN 1.031 nan 8.190 nan 0.000 0.431 190 T N 0.715 115.519 114.554 0.416 0.000 2.950 190 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 190 T C -0.700 173.801 174.700 -0.332 0.000 1.035 190 T CA -0.647 61.572 62.100 0.199 0.000 1.028 190 T CB 1.911 70.935 68.868 0.260 0.000 1.109 190 T HN 0.718 nan 8.240 nan 0.000 0.514 191 H N 0.706 119.153 119.070 -1.039 0.000 2.609 191 H HA 0.359 4.915 4.556 -0.000 0.000 0.344 191 H C -1.434 173.281 175.328 -1.023 0.000 1.040 191 H CA -0.507 54.810 56.048 -1.220 0.000 1.216 191 H CB 1.161 29.656 29.762 -2.113 0.000 1.529 191 H HN 0.894 nan 8.280 nan 0.000 0.519 192 H N 5.083 123.750 119.070 -0.671 0.000 2.953 192 H HA 0.255 4.811 4.556 -0.000 0.000 0.290 192 H C -2.514 172.529 175.328 -0.475 0.000 1.113 192 H CA -1.686 54.117 56.048 -0.408 0.000 1.454 192 H CB 1.218 30.806 29.762 -0.291 0.000 1.525 192 H HN 0.476 nan 8.280 nan 0.000 0.505 193 P HA -0.081 nan 4.420 nan 0.000 0.261 193 P C 0.860 178.059 177.300 -0.168 0.000 1.173 193 P CA 0.473 63.438 63.100 -0.225 0.000 0.760 193 P CB 0.763 32.413 31.700 -0.083 0.000 0.783 194 I N 0.659 121.112 120.570 -0.194 0.000 3.445 194 I HA 0.191 4.360 4.170 -0.000 0.000 0.288 194 I C 0.411 176.444 176.117 -0.140 0.000 1.198 194 I CA 0.287 61.490 61.300 -0.161 0.000 1.417 194 I CB 0.279 38.168 38.000 -0.186 0.000 1.205 194 I HN 0.339 nan 8.210 nan 0.000 0.448 195 S N -0.278 115.320 115.700 -0.170 0.000 2.757 195 S HA 0.328 4.798 4.470 -0.000 0.000 0.285 195 S C -0.346 174.188 174.600 -0.111 0.000 1.196 195 S CA -0.411 57.709 58.200 -0.134 0.000 0.856 195 S CB 1.213 64.304 63.200 -0.182 0.000 1.212 195 S HN 0.077 nan 8.310 nan 0.000 0.516 196 D N 0.693 121.079 120.400 -0.024 0.000 2.310 196 D HA 0.040 4.680 4.640 -0.000 0.000 0.212 196 D C 1.190 177.534 176.300 0.073 0.000 0.965 196 D CA 1.979 56.002 54.000 0.038 0.000 0.879 196 D CB -0.324 40.527 40.800 0.085 0.000 0.921 196 D HN 0.869 nan 8.370 nan 0.000 0.510 197 H N -2.593 116.465 119.070 -0.020 0.000 3.078 197 H HA 0.489 5.045 4.556 -0.000 0.000 0.263 197 H C -0.163 175.142 175.328 -0.037 0.000 1.177 197 H CA -0.484 55.553 56.048 -0.018 0.000 1.128 197 H CB 0.447 30.202 29.762 -0.012 0.000 1.623 197 H HN -0.165 nan 8.280 nan 0.000 0.592 198 E N 0.602 120.553 120.200 -0.414 0.000 2.314 198 E HA 0.728 5.078 4.350 -0.000 0.000 0.272 198 E C -1.349 175.073 176.600 -0.297 0.000 0.884 198 E CA -1.200 54.995 56.400 -0.342 0.000 0.753 198 E CB 2.634 32.075 29.700 -0.431 0.000 1.213 198 E HN 0.381 nan 8.360 nan 0.000 0.432 199 A N 1.392 124.014 122.820 -0.331 0.000 2.556 199 A HA 0.656 4.976 4.320 -0.000 0.000 0.294 199 A C -0.768 176.513 177.584 -0.506 0.000 1.091 199 A CA -0.650 51.101 52.037 -0.477 0.000 0.704 199 A CB 1.906 20.456 19.000 -0.750 0.000 1.300 199 A HN 0.420 nan 8.150 nan 0.000 0.406 200 T N 1.990 116.249 114.554 -0.492 0.000 2.771 200 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 200 T C -0.274 174.133 174.700 -0.489 0.000 0.954 200 T CA 0.104 61.953 62.100 -0.419 0.000 1.045 200 T CB 0.052 68.754 68.868 -0.276 0.000 0.917 200 T HN 0.395 nan 8.240 nan 0.000 0.484 201 L N 3.966 124.873 121.223 -0.527 0.000 2.272 201 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 201 L C 0.473 177.243 176.870 -0.167 0.000 1.032 201 L CA -0.654 53.938 54.840 -0.414 0.000 0.810 201 L CB 1.134 42.784 42.059 -0.681 0.000 1.205 201 L HN 0.416 nan 8.230 nan 0.000 0.422 202 R N 3.015 123.552 120.500 0.061 0.000 2.393 202 R HA 0.397 4.737 4.340 -0.000 0.000 0.315 202 R C -1.223 175.191 176.300 0.190 0.000 0.952 202 R CA -0.452 55.669 56.100 0.034 0.000 0.842 202 R CB 1.553 31.661 30.300 -0.321 0.000 1.163 202 R HN 0.684 nan 8.270 nan 0.000 0.450 203 c N 6.650 125.416 118.600 0.277 0.000 2.285 203 c HA 0.521 5.091 4.570 -0.000 0.000 0.335 203 c C -0.897 173.175 174.090 -0.029 0.000 1.267 203 c CA -0.628 55.757 56.329 0.094 0.000 1.762 203 c CB -0.647 41.709 42.510 -0.256 0.000 2.365 203 c HN 0.886 nan 8.230 nan 0.000 0.527 204 W N 4.331 125.607 121.300 -0.041 0.000 2.496 204 W HA 0.615 5.275 4.660 -0.000 0.000 0.327 204 W C -0.003 176.572 176.519 0.094 0.000 1.086 204 W CA -0.385 56.981 57.345 0.035 0.000 1.222 204 W CB 1.447 30.783 29.460 -0.206 0.000 1.304 204 W HN 0.898 nan 8.180 nan 0.000 0.547 205 A N 4.480 127.571 122.820 0.451 0.000 2.335 205 A HA 0.878 5.198 4.320 -0.000 0.000 0.304 205 A C -1.435 176.538 177.584 0.649 0.000 1.118 205 A CA -0.586 51.682 52.037 0.385 0.000 0.757 205 A CB 0.617 19.667 19.000 0.083 0.000 1.188 205 A HN 0.681 nan 8.150 nan 0.000 0.460 206 L N 1.250 122.801 121.223 0.547 0.000 2.371 206 L HA 0.739 5.079 4.340 -0.000 0.000 0.262 206 L C 1.146 178.207 176.870 0.318 0.000 1.006 206 L CA -0.258 54.833 54.840 0.419 0.000 0.818 206 L CB 2.165 44.407 42.059 0.305 0.000 1.354 206 L HN 1.276 nan 8.230 nan 0.000 0.415 207 G N 1.447 110.325 108.800 0.129 0.000 2.160 207 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.251 207 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.251 207 G C -0.262 174.721 174.900 0.138 0.000 1.008 207 G CA 0.600 45.750 45.100 0.082 0.000 0.724 207 G HN 0.548 nan 8.290 nan 0.000 0.514 208 F N -1.367 118.661 119.950 0.131 0.000 2.403 208 F HA 0.868 5.395 4.527 -0.000 0.000 0.326 208 F C -0.218 175.796 175.800 0.355 0.000 1.081 208 F CA -2.657 55.392 58.000 0.082 0.000 1.041 208 F CB 1.162 40.002 39.000 -0.266 0.000 1.234 208 F HN 0.186 nan 8.300 nan 0.000 0.503 209 Y N 2.776 123.358 120.300 0.470 0.000 2.436 209 Y HA 0.487 5.037 4.550 -0.000 0.000 0.327 209 Y C -2.953 173.288 175.900 0.568 0.000 1.138 209 Y CA -2.478 55.928 58.100 0.510 0.000 1.042 209 Y CB 2.272 40.934 38.460 0.337 0.000 1.302 209 Y HN 0.511 nan 8.280 nan 0.000 0.439 210 P HA 0.221 nan 4.420 nan 0.000 0.286 210 P C -0.119 177.151 177.300 -0.050 0.000 1.293 210 P CA 0.442 63.114 63.100 -0.713 0.000 0.770 210 P CB 0.902 32.267 31.700 -0.560 0.000 1.206 211 A N -1.068 121.505 122.820 -0.412 0.000 2.014 211 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 211 A C 1.137 178.726 177.584 0.008 0.000 1.163 211 A CA 1.011 52.752 52.037 -0.493 0.000 0.652 211 A CB -1.122 17.152 19.000 -1.210 0.000 0.808 211 A HN 0.581 nan 8.150 nan 0.000 0.449 212 E N 0.005 120.154 120.200 -0.084 0.000 2.417 212 E HA 0.384 4.734 4.350 -0.000 0.000 0.261 212 E C -0.576 176.014 176.600 -0.016 0.000 1.000 212 E CA 0.449 56.803 56.400 -0.077 0.000 0.919 212 E CB -0.012 29.604 29.700 -0.140 0.000 0.955 212 E HN 0.411 nan 8.360 nan 0.000 0.455 213 I N 2.944 123.489 120.570 -0.042 0.000 2.908 213 I HA 0.322 4.492 4.170 -0.000 0.000 0.300 213 I C -1.399 174.659 176.117 -0.097 0.000 1.385 213 I CA -0.345 60.899 61.300 -0.094 0.000 1.004 213 I CB 2.264 40.054 38.000 -0.350 0.000 1.309 213 I HN 0.458 nan 8.210 nan 0.000 0.449 214 T N 6.891 121.387 114.554 -0.096 0.000 2.809 214 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 214 T C -0.796 173.853 174.700 -0.085 0.000 0.992 214 T CA -0.395 61.660 62.100 -0.075 0.000 0.957 214 T CB 1.044 69.879 68.868 -0.054 0.000 0.942 214 T HN 0.268 nan 8.240 nan 0.000 0.439 215 L N 4.075 125.249 121.223 -0.082 0.000 2.333 215 L HA 0.719 5.059 4.340 -0.000 0.000 0.280 215 L C 0.284 177.113 176.870 -0.069 0.000 1.004 215 L CA -0.807 53.971 54.840 -0.103 0.000 0.820 215 L CB 1.799 43.794 42.059 -0.107 0.000 1.247 215 L HN 0.744 nan 8.230 nan 0.000 0.416 216 T N -2.070 112.437 114.554 -0.078 0.000 2.909 216 T HA 0.517 4.867 4.350 -0.000 0.000 0.299 216 T C -1.283 173.416 174.700 -0.003 0.000 1.073 216 T CA -0.704 61.402 62.100 0.010 0.000 0.999 216 T CB 1.371 70.257 68.868 0.030 0.000 1.098 216 T HN 0.385 nan 8.240 nan 0.000 0.477 217 W N 1.404 122.794 121.300 0.151 0.000 2.478 217 W HA 0.543 5.203 4.660 -0.000 0.000 0.318 217 W C 0.278 176.908 176.519 0.186 0.000 1.062 217 W CA -0.609 56.862 57.345 0.210 0.000 1.210 217 W CB 1.722 31.305 29.460 0.205 0.000 1.325 217 W HN 0.620 nan 8.180 nan 0.000 0.496 218 Q N 2.816 122.926 119.800 0.517 0.000 2.306 218 Q HA 0.495 4.834 4.340 -0.000 0.000 0.265 218 Q C -0.557 175.548 176.000 0.175 0.000 1.022 218 Q CA -1.207 54.758 55.803 0.269 0.000 0.853 218 Q CB 2.734 31.572 28.738 0.167 0.000 1.327 218 Q HN 0.363 nan 8.270 nan 0.000 0.449 219 R N 1.922 122.387 120.500 -0.058 0.000 2.393 219 R HA 0.136 4.476 4.340 -0.000 0.000 0.315 219 R C -1.062 175.132 176.300 -0.178 0.000 0.952 219 R CA -0.188 55.681 56.100 -0.384 0.000 0.842 219 R CB 0.638 30.614 30.300 -0.539 0.000 1.163 219 R HN 0.650 nan 8.270 nan 0.000 0.450 220 D N 3.608 123.923 120.400 -0.142 0.000 2.751 220 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 220 D C 0.718 177.004 176.300 -0.022 0.000 1.149 220 D CA 1.871 55.835 54.000 -0.059 0.000 0.682 220 D CB -1.130 39.632 40.800 -0.063 0.000 1.068 220 D HN 1.076 nan 8.370 nan 0.000 0.429 221 G N -0.068 108.735 108.800 0.007 0.000 2.155 221 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.257 221 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.257 221 G C 0.062 174.948 174.900 -0.024 0.000 0.983 221 G CA 0.648 45.753 45.100 0.007 0.000 0.676 221 G HN 0.644 nan 8.290 nan 0.000 0.528 222 E N 0.770 120.958 120.200 -0.020 0.000 2.158 222 E HA 0.413 4.763 4.350 -0.000 0.000 0.271 222 E C -0.681 175.920 176.600 0.003 0.000 0.911 222 E CA -0.968 55.421 56.400 -0.019 0.000 0.767 222 E CB 0.647 30.336 29.700 -0.018 0.000 1.120 222 E HN 0.127 nan 8.360 nan 0.000 0.405 223 D N 3.733 124.131 120.400 -0.003 0.000 2.533 223 D HA -0.046 4.594 4.640 -0.000 0.000 0.236 223 D C -0.009 176.329 176.300 0.064 0.000 1.137 223 D CA 0.524 54.541 54.000 0.030 0.000 0.867 223 D CB 0.771 41.573 40.800 0.003 0.000 1.170 223 D HN 0.394 nan 8.370 nan 0.000 0.474 224 Q N 1.882 121.757 119.800 0.126 0.000 2.399 224 Q HA 0.071 4.411 4.340 -0.000 0.000 0.307 224 Q C 1.065 177.135 176.000 0.117 0.000 0.933 224 Q CA -0.100 55.784 55.803 0.134 0.000 0.995 224 Q CB 0.042 28.909 28.738 0.214 0.000 1.191 224 Q HN 0.427 nan 8.270 nan 0.000 0.426 225 T N 0.448 115.049 114.554 0.079 0.000 2.624 225 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 225 T C 1.646 176.378 174.700 0.053 0.000 1.041 225 T CA 1.267 63.403 62.100 0.061 0.000 1.159 225 T CB 0.170 69.058 68.868 0.034 0.000 0.863 225 T HN 0.282 nan 8.240 nan 0.000 0.434 226 Q N 0.762 120.588 119.800 0.043 0.000 2.224 226 Q HA -0.061 4.279 4.340 -0.000 0.000 0.203 226 Q C 1.137 177.159 176.000 0.037 0.000 0.970 226 Q CA 1.295 57.118 55.803 0.032 0.000 0.865 226 Q CB -0.317 28.435 28.738 0.024 0.000 0.922 226 Q HN 0.631 nan 8.270 nan 0.000 0.445 227 D N -0.908 119.523 120.400 0.053 0.000 2.363 227 D HA 0.040 4.680 4.640 -0.000 0.000 0.214 227 D C -0.490 175.840 176.300 0.051 0.000 1.093 227 D CA 0.144 54.171 54.000 0.046 0.000 0.837 227 D CB 0.670 41.502 40.800 0.054 0.000 0.948 227 D HN -0.082 nan 8.370 nan 0.000 0.507 228 T N 0.635 115.239 114.554 0.084 0.000 2.767 228 T HA 0.176 4.526 4.350 -0.000 0.000 0.284 228 T C -0.232 174.524 174.700 0.093 0.000 0.973 228 T CA -0.596 61.579 62.100 0.125 0.000 0.996 228 T CB 1.772 70.768 68.868 0.212 0.000 0.927 228 T HN 0.002 nan 8.240 nan 0.000 0.456 229 E N 3.053 123.318 120.200 0.108 0.000 2.152 229 E HA 0.346 4.696 4.350 -0.000 0.000 0.285 229 E C -1.221 175.415 176.600 0.061 0.000 1.043 229 E CA -0.681 55.771 56.400 0.086 0.000 0.839 229 E CB 0.471 30.261 29.700 0.149 0.000 1.069 229 E HN 0.291 nan 8.360 nan 0.000 0.399 230 L N 6.981 128.163 121.223 -0.069 0.000 2.342 230 L HA 0.263 4.603 4.340 -0.000 0.000 0.276 230 L C -0.683 175.987 176.870 -0.332 0.000 0.997 230 L CA -0.836 53.911 54.840 -0.153 0.000 0.838 230 L CB 1.380 43.399 42.059 -0.067 0.000 1.224 230 L HN 0.417 nan 8.230 nan 0.000 0.416 231 V N 1.605 121.119 119.914 -0.667 0.000 3.003 231 V HA 0.397 4.517 4.120 -0.000 0.000 0.305 231 V C 0.453 176.326 176.094 -0.369 0.000 1.078 231 V CA -0.757 61.146 62.300 -0.661 0.000 1.083 231 V CB 0.941 32.107 31.823 -1.095 0.000 1.039 231 V HN 0.900 nan 8.190 nan 0.000 0.481 232 E N 1.641 121.691 120.200 -0.250 0.000 2.414 232 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 232 E C -0.088 176.455 176.600 -0.094 0.000 1.000 232 E CA -0.306 56.011 56.400 -0.139 0.000 0.914 232 E CB 0.553 30.193 29.700 -0.099 0.000 0.948 232 E HN 0.897 nan 8.360 nan 0.000 0.444 233 T N 5.423 119.962 114.554 -0.026 0.000 2.908 233 T HA 0.036 4.385 4.350 -0.000 0.000 0.301 233 T C 0.094 174.864 174.700 0.116 0.000 1.019 233 T CA 0.295 62.444 62.100 0.081 0.000 1.152 233 T CB 0.047 68.966 68.868 0.086 0.000 0.966 233 T HN 0.447 nan 8.240 nan 0.000 0.540 234 R N 3.249 123.862 120.500 0.189 0.000 2.750 234 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 234 R C -3.287 173.143 176.300 0.216 0.000 0.972 234 R CA -2.514 53.694 56.100 0.179 0.000 0.912 234 R CB 1.555 31.911 30.300 0.092 0.000 1.187 234 R HN 0.264 nan 8.270 nan 0.000 0.464 235 P HA 0.119 nan 4.420 nan 0.000 0.280 235 P C -0.143 177.066 177.300 -0.152 0.000 1.244 235 P CA -0.253 62.735 63.100 -0.187 0.000 0.784 235 P CB 1.761 33.397 31.700 -0.106 0.000 0.913 236 A N 3.006 125.680 122.820 -0.243 0.000 2.072 236 A HA 0.334 4.654 4.320 -0.000 0.000 0.216 236 A C 1.642 179.165 177.584 -0.102 0.000 1.156 236 A CA 1.253 53.216 52.037 -0.122 0.000 0.701 236 A CB -1.162 17.768 19.000 -0.117 0.000 0.816 236 A HN 0.685 nan 8.150 nan 0.000 0.458 237 G N 0.053 108.766 108.800 -0.144 0.000 2.195 237 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.224 237 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.224 237 G C 0.198 175.045 174.900 -0.089 0.000 0.990 237 G CA 0.702 45.746 45.100 -0.094 0.000 0.639 237 G HN 0.821 nan 8.290 nan 0.000 0.514 238 D N -0.339 119.995 120.400 -0.109 0.000 2.501 238 D HA 0.340 4.979 4.640 -0.000 0.000 0.226 238 D C 1.275 177.518 176.300 -0.094 0.000 1.198 238 D CA 0.395 54.346 54.000 -0.082 0.000 0.830 238 D CB -0.171 40.593 40.800 -0.060 0.000 1.014 238 D HN 1.153 nan 8.370 nan 0.000 0.496 239 R N -1.528 118.890 120.500 -0.137 0.000 3.205 239 R HA -0.218 4.122 4.340 -0.000 0.000 0.425 239 R C -0.362 175.811 176.300 -0.213 0.000 0.465 239 R CA 1.620 57.649 56.100 -0.118 0.000 1.455 239 R CB -2.915 27.341 30.300 -0.073 0.000 1.999 239 R HN 0.304 nan 8.270 nan 0.000 0.317 240 T N -1.475 112.919 114.554 -0.268 0.000 2.862 240 T HA 0.718 5.068 4.350 -0.000 0.000 0.276 240 T C 0.041 174.289 174.700 -0.753 0.000 0.974 240 T CA -0.443 61.494 62.100 -0.273 0.000 0.966 240 T CB 0.988 69.793 68.868 -0.104 0.000 1.072 240 T HN 0.198 nan 8.240 nan 0.000 0.538 241 F N -0.335 119.334 119.950 -0.467 0.000 2.611 241 F HA 0.596 5.123 4.527 -0.000 0.000 0.324 241 F C 0.384 175.668 175.800 -0.860 0.000 1.061 241 F CA -1.002 56.608 58.000 -0.651 0.000 0.954 241 F CB 2.379 40.923 39.000 -0.760 0.000 1.301 241 F HN 0.570 nan 8.300 nan 0.000 0.482 242 Q N 1.098 120.824 119.800 -0.123 0.000 2.423 242 Q HA 0.634 4.974 4.340 -0.000 0.000 0.278 242 Q C -1.444 174.789 176.000 0.388 0.000 1.097 242 Q CA -1.299 54.636 55.803 0.220 0.000 0.809 242 Q CB 3.763 32.668 28.738 0.279 0.000 1.391 242 Q HN 0.523 nan 8.270 nan 0.000 0.428 243 K N 1.454 122.155 120.400 0.502 0.000 2.568 243 K HA 0.499 4.818 4.320 -0.000 0.000 0.273 243 K C -1.965 174.748 176.600 0.188 0.000 0.951 243 K CA -0.608 55.821 56.287 0.235 0.000 0.854 243 K CB 1.937 34.589 32.500 0.253 0.000 1.424 243 K HN 0.760 nan 8.250 nan 0.000 0.427 244 W N 0.925 122.145 121.300 -0.133 0.000 3.031 244 W HA 0.820 5.479 4.660 -0.000 0.000 0.337 244 W C -1.846 174.556 176.519 -0.195 0.000 1.187 244 W CA -1.139 56.003 57.345 -0.339 0.000 1.166 244 W CB 1.374 30.259 29.460 -0.958 0.000 1.437 244 W HN 0.672 nan 8.180 nan 0.000 0.551 245 A N 1.416 124.432 122.820 0.328 0.000 2.374 245 A HA 0.876 5.196 4.320 -0.000 0.000 0.305 245 A C -1.311 176.654 177.584 0.635 0.000 1.053 245 A CA -0.562 51.705 52.037 0.383 0.000 0.726 245 A CB 1.308 20.436 19.000 0.214 0.000 1.229 245 A HN 1.249 nan 8.150 nan 0.000 0.431 246 A N 1.306 124.437 122.820 0.519 0.000 2.435 246 A HA 0.844 5.164 4.320 -0.000 0.000 0.304 246 A C -0.450 177.102 177.584 -0.055 0.000 1.064 246 A CA -0.234 51.930 52.037 0.212 0.000 0.727 246 A CB 1.452 20.492 19.000 0.067 0.000 1.284 246 A HN 2.162 nan 8.150 nan 0.000 0.415 247 V N -0.524 119.105 119.914 -0.474 0.000 2.823 247 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 247 V C -0.517 175.272 176.094 -0.507 0.000 1.072 247 V CA -0.868 61.128 62.300 -0.506 0.000 0.937 247 V CB 1.407 32.785 31.823 -0.741 0.000 1.013 247 V HN 0.657 nan 8.190 nan 0.000 0.430 248 V N 4.291 123.993 119.914 -0.353 0.000 2.383 248 V HA 0.596 4.716 4.120 -0.000 0.000 0.275 248 V C 0.226 176.099 176.094 -0.367 0.000 1.036 248 V CA -0.038 62.065 62.300 -0.329 0.000 0.889 248 V CB 1.307 33.007 31.823 -0.206 0.000 0.985 248 V HN 1.062 nan 8.190 nan 0.000 0.459 249 V N 4.201 123.844 119.914 -0.451 0.000 2.769 249 V HA 0.748 4.867 4.120 -0.000 0.000 0.312 249 V C -2.802 173.172 176.094 -0.200 0.000 1.061 249 V CA -3.009 59.026 62.300 -0.442 0.000 0.931 249 V CB 1.955 33.268 31.823 -0.850 0.000 1.010 249 V HN 0.639 nan 8.190 nan 0.000 0.433 250 P HA 0.210 nan 4.420 nan 0.000 0.268 250 P C 0.014 177.329 177.300 0.025 0.000 1.204 250 P CA 0.326 63.442 63.100 0.028 0.000 0.768 250 P CB 0.485 32.242 31.700 0.094 0.000 0.842 251 S N 2.472 118.190 115.700 0.031 0.000 2.593 251 S HA 0.229 4.699 4.470 -0.000 0.000 0.300 251 S C 1.668 176.314 174.600 0.077 0.000 1.267 251 S CA 1.363 59.596 58.200 0.054 0.000 1.065 251 S CB -0.770 62.468 63.200 0.064 0.000 0.807 251 S HN 0.918 nan 8.310 nan 0.000 0.499 252 G N 3.104 111.957 108.800 0.088 0.000 2.225 252 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 252 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 252 G C 0.370 175.338 174.900 0.113 0.000 0.988 252 G CA 0.327 45.482 45.100 0.092 0.000 0.625 252 G HN 0.695 nan 8.290 nan 0.000 0.527 253 E N 0.193 120.472 120.200 0.131 0.000 2.463 253 E HA 0.218 4.567 4.350 -0.000 0.000 0.193 253 E C 1.653 178.421 176.600 0.280 0.000 1.041 253 E CA 0.154 56.666 56.400 0.187 0.000 0.879 253 E CB 0.122 29.952 29.700 0.217 0.000 0.997 253 E HN 0.571 nan 8.360 nan 0.000 0.478 254 E N 0.905 121.238 120.200 0.222 0.000 2.160 254 E HA -0.193 4.156 4.350 -0.000 0.000 0.195 254 E C 1.646 178.463 176.600 0.361 0.000 0.991 254 E CA 0.940 57.494 56.400 0.257 0.000 0.810 254 E CB 0.077 29.939 29.700 0.270 0.000 0.742 254 E HN 0.101 nan 8.360 nan 0.000 0.466 255 Q N -0.104 119.863 119.800 0.277 0.000 2.472 255 Q HA 0.014 4.354 4.340 -0.000 0.000 0.208 255 Q C 1.373 177.495 176.000 0.203 0.000 0.958 255 Q CA 0.598 56.538 55.803 0.229 0.000 0.932 255 Q CB 0.108 28.936 28.738 0.150 0.000 1.007 255 Q HN 0.298 nan 8.270 nan 0.000 0.508 256 R N -0.815 119.810 120.500 0.208 0.000 2.299 256 R HA 0.037 4.377 4.340 -0.000 0.000 0.197 256 R C -0.150 176.123 176.300 -0.046 0.000 0.971 256 R CA 0.204 56.331 56.100 0.045 0.000 1.030 256 R CB 0.314 30.575 30.300 -0.065 0.000 0.932 256 R HN 0.121 nan 8.270 nan 0.000 0.477 257 Y N 0.435 120.846 120.300 0.186 0.000 2.341 257 Y HA 0.222 4.772 4.550 0.000 0.000 0.337 257 Y C 0.438 176.618 175.900 0.466 0.000 1.014 257 Y CA -0.766 57.517 58.100 0.305 0.000 1.111 257 Y CB 1.817 40.361 38.460 0.139 0.000 1.194 257 Y HN -0.128 nan 8.280 nan 0.000 0.462 258 T N -0.531 114.389 114.554 0.611 0.000 2.861 258 T HA 0.439 4.789 4.350 -0.000 0.000 0.287 258 T C -0.843 173.910 174.700 0.088 0.000 1.003 258 T CA -0.845 61.439 62.100 0.306 0.000 0.977 258 T CB 1.027 69.982 68.868 0.145 0.000 0.996 258 T HN 0.765 nan 8.240 nan 0.000 0.448 259 c N 4.536 122.840 118.600 -0.493 0.000 2.350 259 c HA 0.577 5.147 4.570 -0.000 0.000 0.348 259 c C -0.305 173.403 174.090 -0.636 0.000 1.260 259 c CA -0.326 55.463 56.329 -0.900 0.000 1.966 259 c CB -0.816 40.909 42.510 -1.308 0.000 2.380 259 c HN 0.990 nan 8.230 nan 0.000 0.535 260 H N 4.147 123.046 119.070 -0.284 0.000 2.529 260 H HA 0.542 5.098 4.556 -0.000 0.000 0.348 260 H C -0.916 174.319 175.328 -0.155 0.000 1.079 260 H CA -0.366 55.591 56.048 -0.153 0.000 1.198 260 H CB 1.877 31.586 29.762 -0.089 0.000 1.521 260 H HN 0.509 nan 8.280 nan 0.000 0.514 261 V N 3.987 123.875 119.914 -0.044 0.000 2.444 261 V HA 0.218 4.337 4.120 -0.000 0.000 0.294 261 V C -0.344 175.734 176.094 -0.027 0.000 1.022 261 V CA -0.761 61.498 62.300 -0.069 0.000 0.850 261 V CB 1.937 33.702 31.823 -0.097 0.000 0.992 261 V HN 0.725 nan 8.190 nan 0.000 0.426 262 Q N 3.177 122.958 119.800 -0.031 0.000 2.331 262 Q HA 0.700 5.040 4.340 -0.000 0.000 0.267 262 Q C -1.175 174.829 176.000 0.006 0.000 1.006 262 Q CA -0.624 55.172 55.803 -0.012 0.000 0.818 262 Q CB 2.616 31.339 28.738 -0.025 0.000 1.276 262 Q HN 0.879 nan 8.270 nan 0.000 0.450 263 H N -0.131 118.886 119.070 -0.089 0.000 3.079 263 H HA 0.060 4.616 4.556 -0.000 0.000 0.356 263 H C 0.028 175.331 175.328 -0.041 0.000 1.221 263 H CA -0.416 55.575 56.048 -0.096 0.000 1.185 263 H CB 1.627 31.305 29.762 -0.140 0.000 1.882 263 H HN 0.733 nan 8.280 nan 0.000 0.543 264 E N 2.335 122.214 120.200 -0.536 0.000 2.204 264 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 264 E C 1.235 177.810 176.600 -0.042 0.000 0.990 264 E CA 1.337 57.579 56.400 -0.264 0.000 0.821 264 E CB -0.284 29.224 29.700 -0.321 0.000 0.750 264 E HN 0.811 nan 8.360 nan 0.000 0.477 265 G N 0.788 109.702 108.800 0.190 0.000 2.920 265 G HA2 0.069 4.029 3.960 -0.000 0.000 0.208 265 G HA3 0.069 4.029 3.960 -0.000 0.000 0.208 265 G C 0.537 175.556 174.900 0.198 0.000 1.159 265 G CA -0.214 45.061 45.100 0.290 0.000 0.784 265 G HN 0.076 nan 8.290 nan 0.000 0.535 266 L N 0.614 121.935 121.223 0.163 0.000 2.282 266 L HA 0.303 4.642 4.340 -0.000 0.000 0.288 266 L C -1.320 175.583 176.870 0.056 0.000 1.033 266 L CA -1.888 53.009 54.840 0.095 0.000 0.807 266 L CB 2.189 44.297 42.059 0.082 0.000 1.209 266 L HN -0.102 nan 8.230 nan 0.000 0.423 267 P HA -0.090 nan 4.420 nan 0.000 0.218 267 P C -0.707 176.606 177.300 0.022 0.000 1.149 267 P CA 1.193 64.311 63.100 0.030 0.000 0.817 267 P CB 0.176 31.893 31.700 0.029 0.000 0.785 268 K N -1.886 118.528 120.400 0.024 0.000 2.508 268 K HA 0.557 4.877 4.320 -0.000 0.000 0.260 268 K C -3.207 173.406 176.600 0.022 0.000 0.949 268 K CA -2.599 53.700 56.287 0.020 0.000 0.834 268 K CB 0.809 33.320 32.500 0.018 0.000 1.365 268 K HN -0.345 nan 8.250 nan 0.000 0.437 269 P HA 0.029 nan 4.420 nan 0.000 0.266 269 P C -0.728 176.584 177.300 0.021 0.000 1.195 269 P CA -0.023 63.092 63.100 0.026 0.000 0.768 269 P CB 0.400 32.124 31.700 0.040 0.000 0.838 270 L N 2.306 123.528 121.223 -0.002 0.000 2.357 270 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 270 L C 0.575 177.387 176.870 -0.097 0.000 1.080 270 L CA -0.168 54.653 54.840 -0.033 0.000 0.803 270 L CB 0.962 42.998 42.059 -0.037 0.000 1.174 270 L HN 0.290 nan 8.230 nan 0.000 0.443 271 T N 3.623 118.098 114.554 -0.133 0.000 2.792 271 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 271 T C -0.448 174.133 174.700 -0.199 0.000 0.990 271 T CA -0.412 61.509 62.100 -0.299 0.000 0.960 271 T CB 1.445 70.173 68.868 -0.234 0.000 0.939 271 T HN 0.156 nan 8.240 nan 0.000 0.439 272 L N 3.474 124.553 121.223 -0.241 0.000 2.341 272 L HA 0.753 5.093 4.340 -0.000 0.000 0.267 272 L C 0.105 176.960 176.870 -0.025 0.000 1.009 272 L CA -0.790 53.988 54.840 -0.102 0.000 0.819 272 L CB 1.883 43.888 42.059 -0.090 0.000 1.323 272 L HN 0.632 nan 8.230 nan 0.000 0.425 273 R N 0.495 121.053 120.500 0.097 0.000 2.836 273 R HA 0.403 4.742 4.340 -0.000 0.000 0.269 273 R C -0.926 175.561 176.300 0.312 0.000 1.010 273 R CA -0.856 55.390 56.100 0.245 0.000 0.930 273 R CB 1.392 31.803 30.300 0.185 0.000 1.218 273 R HN 0.679 nan 8.270 nan 0.000 0.473 274 W N 0.000 121.431 121.300 0.219 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.439 57.345 0.157 0.000 1.226 274 W CB 0.000 29.548 29.460 0.147 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535