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 2rfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRMAPRAP DATA SEQUENCE WIEQEGPEYW DGETRNMKAS AQTYRENLRI ALRYYNQSEA GSHIIQVMYG DATA SEQUENCE cDVGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWE 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.565 174.900 -0.558 0.000 0.946 1 G CA 0.000 44.947 45.100 -0.255 0.000 0.502 2 S N -0.489 114.426 115.700 -1.307 0.000 2.297 2 S HA 0.381 4.846 4.470 -0.008 0.000 0.200 2 S C 0.370 174.849 174.600 -0.201 0.000 1.011 2 S CA 0.707 58.542 58.200 -0.608 0.000 0.938 2 S CB -0.161 62.770 63.200 -0.448 0.000 0.924 2 S HN 0.541 nan 8.310 nan 0.000 0.504 3 H N -0.873 118.209 119.070 0.020 0.000 3.016 3 H HA 0.550 5.101 4.556 -0.008 0.000 0.362 3 H C -1.210 174.150 175.328 0.053 0.000 1.233 3 H CA -0.556 55.510 56.048 0.030 0.000 1.124 3 H CB 1.977 31.751 29.762 0.019 0.000 1.850 3 H HN 0.416 nan 8.280 nan 0.000 0.549 4 S N 1.905 117.742 115.700 0.229 0.000 2.564 4 S HA 0.578 5.043 4.470 -0.008 0.000 0.274 4 S C -1.062 173.651 174.600 0.188 0.000 1.124 4 S CA -0.975 57.330 58.200 0.175 0.000 0.869 4 S CB 2.082 65.363 63.200 0.134 0.000 1.105 4 S HN 0.611 nan 8.310 nan 0.000 0.472 5 M N 2.564 122.280 119.600 0.194 0.000 2.326 5 M HA 0.641 5.116 4.480 -0.008 0.000 0.306 5 M C -1.571 174.837 176.300 0.180 0.000 1.054 5 M CA -0.369 55.074 55.300 0.238 0.000 0.922 5 M CB 1.517 34.302 32.600 0.308 0.000 1.632 5 M HN 0.784 nan 8.290 nan 0.000 0.436 6 R N 3.630 124.203 120.500 0.122 0.000 2.621 6 R HA 0.439 4.774 4.340 -0.008 0.000 0.284 6 R C -2.135 173.981 176.300 -0.306 0.000 0.998 6 R CA -0.587 55.440 56.100 -0.122 0.000 0.895 6 R CB 2.006 32.195 30.300 -0.186 0.000 1.195 6 R HN 0.725 nan 8.270 nan 0.000 0.450 7 Y N 1.439 121.388 120.300 -0.585 0.000 2.377 7 Y HA 0.483 5.028 4.550 -0.008 0.000 0.339 7 Y C -0.288 175.192 175.900 -0.700 0.000 1.011 7 Y CA -0.600 57.196 58.100 -0.506 0.000 1.093 7 Y CB 1.542 39.574 38.460 -0.713 0.000 1.201 7 Y HN 0.366 nan 8.280 nan 0.000 0.455 8 F N 3.099 123.080 119.950 0.051 0.000 2.445 8 F HA 0.418 4.941 4.527 -0.007 0.000 0.348 8 F C -0.807 175.094 175.800 0.170 0.000 1.125 8 F CA -1.317 56.711 58.000 0.046 0.000 0.983 8 F CB 0.592 39.638 39.000 0.076 0.000 1.198 8 F HN 0.373 nan 8.300 nan 0.000 0.436 9 Y N 1.474 121.836 120.300 0.102 0.000 2.323 9 Y HA 0.530 5.075 4.550 -0.009 0.000 0.331 9 Y C 0.385 176.216 175.900 -0.115 0.000 1.092 9 Y CA -0.940 57.090 58.100 -0.117 0.000 1.150 9 Y CB 1.865 40.255 38.460 -0.117 0.000 1.200 9 Y HN 0.356 nan 8.280 nan 0.000 0.472 10 T N 2.796 117.299 114.554 -0.086 0.000 2.840 10 T HA 0.575 4.920 4.350 -0.008 0.000 0.287 10 T C -0.731 173.947 174.700 -0.036 0.000 0.991 10 T CA -0.685 61.399 62.100 -0.027 0.000 0.964 10 T CB 1.127 69.985 68.868 -0.017 0.000 0.954 10 T HN 0.703 nan 8.240 nan 0.000 0.438 11 A N 4.542 127.430 122.820 0.114 0.000 2.310 11 A HA 0.781 5.096 4.320 -0.008 0.000 0.304 11 A C -0.378 177.311 177.584 0.175 0.000 1.231 11 A CA -0.715 51.462 52.037 0.233 0.000 0.799 11 A CB 0.738 19.967 19.000 0.382 0.000 1.162 11 A HN 0.818 nan 8.150 nan 0.000 0.486 12 M N 3.804 123.485 119.600 0.136 0.000 2.253 12 M HA 0.434 4.910 4.480 -0.008 0.000 0.314 12 M C -0.122 176.237 176.300 0.097 0.000 1.019 12 M CA -0.341 55.015 55.300 0.093 0.000 0.932 12 M CB 1.701 34.328 32.600 0.046 0.000 1.606 12 M HN 0.776 nan 8.290 nan 0.000 0.430 13 S N 5.481 121.242 115.700 0.103 0.000 2.586 13 S HA 0.641 5.107 4.470 -0.008 0.000 0.274 13 S C -0.377 174.256 174.600 0.055 0.000 1.281 13 S CA -0.730 57.527 58.200 0.095 0.000 1.035 13 S CB 0.859 64.138 63.200 0.132 0.000 0.962 13 S HN 0.878 nan 8.310 nan 0.000 0.512 14 R N 0.168 120.696 120.500 0.046 0.000 2.718 14 R HA 0.376 4.711 4.340 -0.008 0.000 0.266 14 R C -3.376 172.939 176.300 0.025 0.000 1.776 14 R CA -1.684 54.431 56.100 0.024 0.000 1.567 14 R CB 0.006 30.315 30.300 0.016 0.000 1.336 14 R HN 0.331 nan 8.270 nan 0.000 0.619 15 P HA 0.002 nan 4.420 nan 0.000 0.260 15 P C 0.946 178.257 177.300 0.018 0.000 1.185 15 P CA 1.634 64.751 63.100 0.029 0.000 0.763 15 P CB 0.885 32.606 31.700 0.035 0.000 0.776 16 G N 3.562 112.372 108.800 0.016 0.000 2.225 16 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.254 16 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.254 16 G C 0.684 175.589 174.900 0.008 0.000 0.988 16 G CA -0.288 44.818 45.100 0.011 0.000 0.625 16 G HN 0.562 nan 8.290 nan 0.000 0.527 17 R N 0.456 120.961 120.500 0.009 0.000 2.700 17 R HA 0.502 4.837 4.340 -0.008 0.000 0.377 17 R C 1.148 177.453 176.300 0.009 0.000 1.130 17 R CA 0.444 56.547 56.100 0.006 0.000 1.055 17 R CB 0.473 30.775 30.300 0.003 0.000 1.387 17 R HN 1.433 nan 8.270 nan 0.000 0.580 18 G N 0.993 109.800 108.800 0.012 0.000 2.627 18 G HA2 -0.211 3.745 3.960 -0.008 0.000 0.214 18 G HA3 -0.211 3.745 3.960 -0.008 0.000 0.214 18 G C -0.681 174.232 174.900 0.023 0.000 1.331 18 G CA -0.885 44.223 45.100 0.014 0.000 0.891 18 G HN 0.145 nan 8.290 nan 0.000 0.539 19 E N 1.020 121.235 120.200 0.026 0.000 2.392 19 E HA 0.397 4.743 4.350 -0.008 0.000 0.256 19 E C -1.932 174.698 176.600 0.051 0.000 1.145 19 E CA -1.184 55.238 56.400 0.037 0.000 0.929 19 E CB 0.009 29.730 29.700 0.035 0.000 0.998 19 E HN 0.267 nan 8.360 nan 0.000 0.442 20 P HA -0.014 nan 4.420 nan 0.000 0.265 20 P C -0.177 177.189 177.300 0.110 0.000 1.187 20 P CA 0.472 63.630 63.100 0.095 0.000 0.766 20 P CB 0.440 32.214 31.700 0.124 0.000 0.820 21 R N 2.728 123.291 120.500 0.106 0.000 2.357 21 R HA 0.451 4.786 4.340 -0.008 0.000 0.296 21 R C -1.138 175.277 176.300 0.192 0.000 1.052 21 R CA -0.507 55.660 56.100 0.110 0.000 0.988 21 R CB 0.215 30.545 30.300 0.050 0.000 1.025 21 R HN 0.375 nan 8.270 nan 0.000 0.469 22 F N 5.928 125.907 119.950 0.048 0.000 2.477 22 F HA 0.503 5.025 4.527 -0.007 0.000 0.335 22 F C -1.182 174.667 175.800 0.081 0.000 1.130 22 F CA -0.737 57.309 58.000 0.076 0.000 0.948 22 F CB 0.936 40.005 39.000 0.115 0.000 1.154 22 F HN 0.330 nan 8.300 nan 0.000 0.439 23 I N 5.747 126.014 120.570 -0.505 0.000 2.436 23 I HA 0.679 4.844 4.170 -0.008 0.000 0.289 23 I C -0.807 175.033 176.117 -0.462 0.000 1.010 23 I CA -0.908 60.186 61.300 -0.343 0.000 1.098 23 I CB 1.908 39.816 38.000 -0.152 0.000 1.266 23 I HN 0.744 nan 8.210 nan 0.000 0.434 24 A N 6.373 129.074 122.820 -0.197 0.000 2.343 24 A HA 0.830 5.145 4.320 -0.008 0.000 0.308 24 A C -0.795 176.878 177.584 0.148 0.000 1.092 24 A CA -0.580 51.472 52.037 0.025 0.000 0.751 24 A CB 1.562 20.598 19.000 0.061 0.000 1.203 24 A HN 0.555 nan 8.150 nan 0.000 0.452 25 V N 0.169 120.209 119.914 0.211 0.000 2.680 25 V HA 0.968 5.083 4.120 -0.008 0.000 0.309 25 V C 0.221 176.362 176.094 0.078 0.000 1.052 25 V CA -0.172 62.183 62.300 0.092 0.000 0.908 25 V CB 1.434 33.291 31.823 0.056 0.000 1.001 25 V HN 1.330 nan 8.190 nan 0.000 0.431 26 G N 2.565 111.177 108.800 -0.313 0.000 2.415 26 G HA2 0.666 4.621 3.960 -0.008 0.000 0.327 26 G HA3 0.666 4.621 3.960 -0.008 0.000 0.327 26 G C -1.715 172.949 174.900 -0.395 0.000 1.182 26 G CA -0.564 44.124 45.100 -0.688 0.000 0.924 26 G HN 0.664 nan 8.290 nan 0.000 0.470 27 Y N 0.572 120.945 120.300 0.121 0.000 2.485 27 Y HA 0.530 5.075 4.550 -0.009 0.000 0.345 27 Y C -0.041 176.139 175.900 0.466 0.000 0.998 27 Y CA -0.770 57.570 58.100 0.399 0.000 1.059 27 Y CB 2.931 41.594 38.460 0.338 0.000 1.234 27 Y HN 0.332 nan 8.280 nan 0.000 0.461 28 V N 4.228 124.480 119.914 0.563 0.000 2.376 28 V HA 0.272 4.388 4.120 -0.008 0.000 0.287 28 V C -0.345 175.966 176.094 0.361 0.000 1.015 28 V CA -0.790 61.701 62.300 0.319 0.000 0.834 28 V CB 0.658 32.531 31.823 0.085 0.000 1.001 28 V HN 0.984 nan 8.190 nan 0.000 0.428 29 D N 3.331 123.914 120.400 0.306 0.000 3.771 29 D HA -0.241 4.394 4.640 -0.008 0.000 0.145 29 D C 0.612 177.113 176.300 0.334 0.000 0.892 29 D CA 1.777 55.943 54.000 0.278 0.000 1.080 29 D CB -0.341 40.624 40.800 0.276 0.000 0.498 29 D HN 0.651 nan 8.370 nan 0.000 0.499 30 D N 0.777 121.403 120.400 0.377 0.000 2.325 30 D HA 0.140 4.775 4.640 -0.008 0.000 0.225 30 D C -0.214 176.536 176.300 0.750 0.000 1.096 30 D CA 0.551 54.827 54.000 0.459 0.000 0.844 30 D CB 0.166 41.116 40.800 0.250 0.000 0.925 30 D HN 0.084 nan 8.370 nan 0.000 0.513 31 T N 0.715 115.696 114.554 0.712 0.000 2.809 31 T HA 0.188 4.533 4.350 -0.008 0.000 0.284 31 T C -0.031 174.899 174.700 0.382 0.000 0.992 31 T CA -0.597 61.830 62.100 0.544 0.000 0.957 31 T CB 2.586 71.751 68.868 0.494 0.000 0.942 31 T HN -0.091 nan 8.240 nan 0.000 0.439 32 Q N 2.172 121.976 119.800 0.007 0.000 2.332 32 Q HA 0.309 4.644 4.340 -0.008 0.000 0.263 32 Q C -0.168 175.764 176.000 -0.113 0.000 0.979 32 Q CA -0.054 55.488 55.803 -0.435 0.000 0.885 32 Q CB 0.365 28.758 28.738 -0.575 0.000 1.218 32 Q HN 0.837 nan 8.270 nan 0.000 0.405 33 F N 2.031 121.783 119.950 -0.330 0.000 2.815 33 F HA 0.284 4.806 4.527 -0.009 0.000 0.328 33 F C -0.507 175.155 175.800 -0.230 0.000 0.982 33 F CA -0.408 57.357 58.000 -0.392 0.000 1.154 33 F CB 0.358 39.005 39.000 -0.588 0.000 0.980 33 F HN 0.161 nan 8.300 nan 0.000 0.603 34 V N 0.953 120.379 119.914 -0.815 0.000 2.925 34 V HA 0.866 4.981 4.120 -0.008 0.000 0.311 34 V C -0.828 175.112 176.094 -0.258 0.000 1.104 34 V CA -1.108 60.938 62.300 -0.425 0.000 0.954 34 V CB 1.806 33.414 31.823 -0.358 0.000 1.022 34 V HN 0.590 nan 8.190 nan 0.000 0.427 35 R N 2.489 122.940 120.500 -0.082 0.000 2.808 35 R HA 0.892 5.227 4.340 -0.008 0.000 0.272 35 R C -1.903 174.479 176.300 0.136 0.000 0.995 35 R CA -0.692 55.401 56.100 -0.012 0.000 0.917 35 R CB 2.224 32.479 30.300 -0.075 0.000 1.217 35 R HN 0.842 nan 8.270 nan 0.000 0.471 36 F N 1.211 121.143 119.950 -0.030 0.000 2.588 36 F HA 0.411 4.933 4.527 -0.007 0.000 0.314 36 F C -1.881 173.906 175.800 -0.022 0.000 1.134 36 F CA -0.536 57.465 58.000 0.001 0.000 0.961 36 F CB 2.435 41.474 39.000 0.064 0.000 1.239 36 F HN 0.796 nan 8.300 nan 0.000 0.448 37 D N 2.608 122.631 120.400 -0.627 0.000 2.686 37 D HA 0.216 4.851 4.640 -0.008 0.000 0.249 37 D C 0.210 176.155 176.300 -0.592 0.000 1.260 37 D CA -0.176 53.566 54.000 -0.431 0.000 0.910 37 D CB 1.989 42.643 40.800 -0.243 0.000 1.323 37 D HN 0.425 nan 8.370 nan 0.000 0.561 38 S N 2.140 117.635 115.700 -0.342 0.000 2.603 38 S HA -0.065 4.400 4.470 -0.008 0.000 0.229 38 S C 0.633 175.160 174.600 -0.122 0.000 0.972 38 S CA 0.389 58.476 58.200 -0.189 0.000 0.935 38 S CB 0.048 63.306 63.200 0.097 0.000 0.769 38 S HN 0.377 nan 8.310 nan 0.000 0.536 39 D N 1.472 121.793 120.400 -0.131 0.000 2.402 39 D HA 0.499 5.134 4.640 -0.008 0.000 0.216 39 D C 0.614 176.850 176.300 -0.107 0.000 1.128 39 D CA 0.090 54.037 54.000 -0.089 0.000 0.833 39 D CB 0.638 41.401 40.800 -0.061 0.000 0.971 39 D HN 0.558 nan 8.370 nan 0.000 0.503 40 A N 0.307 123.034 122.820 -0.156 0.000 2.313 40 A HA 0.588 4.903 4.320 -0.008 0.000 0.261 40 A C 1.717 179.239 177.584 -0.104 0.000 1.090 40 A CA 0.212 52.166 52.037 -0.140 0.000 0.807 40 A CB 0.551 19.439 19.000 -0.186 0.000 1.055 40 A HN 0.152 nan 8.150 nan 0.000 0.492 41 A N 0.614 123.385 122.820 -0.083 0.000 1.917 41 A HA 0.100 4.415 4.320 -0.008 0.000 0.219 41 A C 1.102 178.653 177.584 -0.054 0.000 1.182 41 A CA 2.042 54.043 52.037 -0.060 0.000 0.633 41 A CB -0.379 18.589 19.000 -0.053 0.000 0.819 41 A HN 0.936 nan 8.150 nan 0.000 0.448 42 S N 0.470 116.133 115.700 -0.063 0.000 2.746 42 S HA 0.472 4.937 4.470 -0.008 0.000 0.273 42 S C -2.971 171.595 174.600 -0.057 0.000 1.172 42 S CA -0.999 57.174 58.200 -0.045 0.000 1.116 42 S CB 1.439 64.622 63.200 -0.029 0.000 1.057 42 S HN 0.139 nan 8.310 nan 0.000 0.483 43 P HA 0.172 nan 4.420 nan 0.000 0.260 43 P C -0.335 177.021 177.300 0.094 0.000 1.185 43 P CA 0.118 63.147 63.100 -0.118 0.000 0.763 43 P CB 0.197 31.864 31.700 -0.055 0.000 0.776 44 R N 1.935 122.487 120.500 0.087 0.000 2.680 44 R HA 0.669 5.005 4.340 -0.008 0.000 0.269 44 R C -1.078 175.427 176.300 0.343 0.000 1.026 44 R CA -1.261 54.978 56.100 0.232 0.000 0.889 44 R CB 0.858 31.197 30.300 0.064 0.000 1.241 44 R HN 0.175 nan 8.270 nan 0.000 0.463 45 M N 2.469 122.297 119.600 0.379 0.000 2.143 45 M HA 0.442 4.917 4.480 -0.008 0.000 0.348 45 M C -0.990 175.391 176.300 0.134 0.000 1.375 45 M CA 0.244 55.755 55.300 0.351 0.000 1.124 45 M CB 1.109 33.924 32.600 0.357 0.000 1.669 45 M HN 0.793 nan 8.290 nan 0.000 0.469 46 A N 7.564 130.372 122.820 -0.020 0.000 2.340 46 A HA 0.943 5.258 4.320 -0.008 0.000 0.331 46 A C -2.736 174.682 177.584 -0.276 0.000 1.140 46 A CA -1.655 50.193 52.037 -0.315 0.000 0.801 46 A CB 0.567 19.427 19.000 -0.232 0.000 1.234 46 A HN 0.647 nan 8.150 nan 0.000 0.469 47 P HA 0.259 nan 4.420 nan 0.000 0.271 47 P C -0.410 176.783 177.300 -0.179 0.000 1.218 47 P CA -0.066 62.938 63.100 -0.160 0.000 0.780 47 P CB 0.870 32.471 31.700 -0.164 0.000 0.901 48 R N 0.424 120.813 120.500 -0.185 0.000 2.521 48 R HA 0.477 4.812 4.340 -0.008 0.000 0.289 48 R C 0.358 176.522 176.300 -0.227 0.000 0.936 48 R CA -0.250 55.730 56.100 -0.200 0.000 1.089 48 R CB 0.269 30.442 30.300 -0.211 0.000 1.348 48 R HN 0.555 nan 8.270 nan 0.000 0.536 49 A N 0.872 123.490 122.820 -0.337 0.000 2.469 49 A HA 0.660 4.975 4.320 -0.008 0.000 0.299 49 A C -2.193 175.120 177.584 -0.451 0.000 1.098 49 A CA -1.325 50.438 52.037 -0.457 0.000 0.737 49 A CB 1.762 20.269 19.000 -0.822 0.000 1.312 49 A HN -0.178 nan 8.150 nan 0.000 0.414 50 P HA -0.100 nan 4.420 nan 0.000 0.220 50 P C 1.141 178.417 177.300 -0.040 0.000 1.148 50 P CA 1.310 64.347 63.100 -0.105 0.000 0.803 50 P CB 0.008 31.713 31.700 0.009 0.000 0.782 51 W N -1.660 119.657 121.300 0.029 0.000 3.003 51 W HA 0.248 4.904 4.660 -0.008 0.000 0.257 51 W C 1.115 177.663 176.519 0.048 0.000 1.308 51 W CA -0.131 57.231 57.345 0.028 0.000 1.529 51 W CB -1.011 28.450 29.460 0.002 0.000 1.115 51 W HN -0.095 nan 8.180 nan 0.000 0.659 52 I N 1.431 121.885 120.570 -0.194 0.000 3.035 52 I HA -0.014 4.151 4.170 -0.008 0.000 0.271 52 I C 2.368 178.585 176.117 0.167 0.000 1.190 52 I CA 1.053 62.321 61.300 -0.054 0.000 1.472 52 I CB -0.280 37.578 38.000 -0.238 0.000 1.116 52 I HN -0.256 nan 8.210 nan 0.000 0.443 53 E N 0.486 120.767 120.200 0.134 0.000 2.331 53 E HA -0.253 4.092 4.350 -0.008 0.000 0.199 53 E C 1.503 178.245 176.600 0.237 0.000 1.008 53 E CA 0.811 57.336 56.400 0.208 0.000 0.843 53 E CB 0.043 29.779 29.700 0.060 0.000 0.761 53 E HN 0.567 nan 8.360 nan 0.000 0.507 54 Q N 0.408 120.315 119.800 0.179 0.000 2.444 54 Q HA 0.006 4.342 4.340 -0.008 0.000 0.206 54 Q C 0.071 176.153 176.000 0.136 0.000 0.948 54 Q CA 0.285 56.178 55.803 0.150 0.000 0.946 54 Q CB 0.289 29.104 28.738 0.129 0.000 1.027 54 Q HN 0.084 nan 8.270 nan 0.000 0.513 55 E N -0.038 120.237 120.200 0.125 0.000 2.392 55 E HA 0.312 4.658 4.350 -0.008 0.000 0.259 55 E C 0.284 176.959 176.600 0.125 0.000 1.108 55 E CA 0.032 56.401 56.400 -0.051 0.000 0.916 55 E CB 0.646 29.948 29.700 -0.663 0.000 0.989 55 E HN 0.247 nan 8.360 nan 0.000 0.432 56 G N 1.061 109.909 108.800 0.080 0.000 2.488 56 G HA2 0.293 4.248 3.960 -0.008 0.000 0.318 56 G HA3 0.293 4.248 3.960 -0.008 0.000 0.318 56 G C -1.778 173.264 174.900 0.237 0.000 1.188 56 G CA -1.207 43.998 45.100 0.176 0.000 0.944 56 G HN 0.239 nan 8.290 nan 0.000 0.495 57 P HA -0.166 nan 4.420 nan 0.000 0.216 57 P C 1.518 178.950 177.300 0.221 0.000 1.154 57 P CA 1.366 64.634 63.100 0.280 0.000 0.865 57 P CB 0.344 32.155 31.700 0.184 0.000 0.789 58 E N -1.594 118.701 120.200 0.158 0.000 2.085 58 E HA -0.238 4.107 4.350 -0.008 0.000 0.194 58 E C 1.987 178.635 176.600 0.078 0.000 0.994 58 E CA 1.154 57.623 56.400 0.114 0.000 0.801 58 E CB -0.987 28.780 29.700 0.112 0.000 0.743 58 E HN 0.258 nan 8.360 nan 0.000 0.453 59 Y N -0.966 119.285 120.300 -0.082 0.000 2.145 59 Y HA -0.222 4.323 4.550 -0.009 0.000 0.286 59 Y C 1.699 177.442 175.900 -0.262 0.000 1.145 59 Y CA 2.170 60.109 58.100 -0.267 0.000 1.148 59 Y CB -0.428 37.750 38.460 -0.470 0.000 0.981 59 Y HN 0.134 nan 8.280 nan 0.000 0.507 60 W N 0.664 122.074 121.300 0.183 0.000 2.379 60 W HA -0.142 4.514 4.660 -0.007 0.000 0.307 60 W C 2.154 178.669 176.519 -0.006 0.000 1.200 60 W CA 0.780 58.176 57.345 0.085 0.000 1.297 60 W CB -0.432 29.114 29.460 0.144 0.000 1.140 60 W HN 0.044 nan 8.180 nan 0.000 0.507 61 D N -0.162 120.371 120.400 0.223 0.000 2.104 61 D HA -0.155 4.480 4.640 -0.008 0.000 0.194 61 D C 2.385 178.695 176.300 0.018 0.000 0.994 61 D CA 1.895 55.962 54.000 0.112 0.000 0.830 61 D CB -1.262 39.595 40.800 0.095 0.000 0.959 61 D HN 0.208 nan 8.370 nan 0.000 0.452 62 G N 0.891 109.665 108.800 -0.043 0.000 2.440 62 G HA2 -0.259 3.697 3.960 -0.008 0.000 0.218 62 G HA3 -0.259 3.697 3.960 -0.008 0.000 0.218 62 G C 1.547 176.338 174.900 -0.182 0.000 1.154 62 G CA 0.597 45.627 45.100 -0.116 0.000 0.767 62 G HN 0.158 nan 8.290 nan 0.000 0.552 63 E N 0.322 120.370 120.200 -0.253 0.000 2.072 63 E HA -0.072 4.273 4.350 -0.008 0.000 0.191 63 E C 2.818 179.319 176.600 -0.166 0.000 0.985 63 E CA 1.228 57.474 56.400 -0.257 0.000 0.801 63 E CB -0.739 28.765 29.700 -0.326 0.000 0.750 63 E HN 0.316 nan 8.360 nan 0.000 0.452 64 T N 1.329 115.851 114.554 -0.052 0.000 2.720 64 T HA -0.145 4.200 4.350 -0.008 0.000 0.268 64 T C 1.948 176.575 174.700 -0.121 0.000 1.037 64 T CA 1.149 63.230 62.100 -0.032 0.000 1.144 64 T CB -0.099 68.837 68.868 0.112 0.000 0.864 64 T HN 0.134 nan 8.240 nan 0.000 0.444 65 R N 0.757 121.201 120.500 -0.093 0.000 2.091 65 R HA -0.083 4.252 4.340 -0.008 0.000 0.238 65 R C 2.487 178.690 176.300 -0.163 0.000 1.136 65 R CA 1.639 57.678 56.100 -0.101 0.000 0.959 65 R CB -0.335 29.921 30.300 -0.074 0.000 0.856 65 R HN 0.327 nan 8.270 nan 0.000 0.437 66 N N -0.111 118.471 118.700 -0.196 0.000 2.188 66 N HA -0.107 4.628 4.740 -0.008 0.000 0.184 66 N C 1.656 176.981 175.510 -0.308 0.000 1.018 66 N CA 1.185 54.103 53.050 -0.220 0.000 0.858 66 N CB 0.119 38.480 38.487 -0.210 0.000 0.989 66 N HN 0.040 nan 8.380 nan 0.000 0.426 67 M N 0.438 119.767 119.600 -0.452 0.000 2.200 67 M HA -0.036 4.439 4.480 -0.008 0.000 0.265 67 M C 1.759 177.632 176.300 -0.711 0.000 1.066 67 M CA 1.208 56.060 55.300 -0.748 0.000 1.127 67 M CB -0.715 31.008 32.600 -1.462 0.000 1.379 67 M HN 0.163 nan 8.290 nan 0.000 0.420 68 K N 0.145 120.263 120.400 -0.471 0.000 2.097 68 K HA -0.072 4.243 4.320 -0.008 0.000 0.206 68 K C 2.054 178.526 176.600 -0.214 0.000 1.049 68 K CA 1.455 57.623 56.287 -0.198 0.000 0.933 68 K CB -0.158 32.309 32.500 -0.055 0.000 0.717 68 K HN 0.283 nan 8.250 nan 0.000 0.442 69 A N 0.786 123.471 122.820 -0.225 0.000 1.929 69 A HA -0.088 4.227 4.320 -0.008 0.000 0.216 69 A C 2.172 179.613 177.584 -0.238 0.000 1.176 69 A CA 1.479 53.402 52.037 -0.190 0.000 0.628 69 A CB -0.293 18.614 19.000 -0.155 0.000 0.816 69 A HN 0.138 nan 8.150 nan 0.000 0.444 70 S N 0.099 115.603 115.700 -0.327 0.000 2.368 70 S HA -0.001 4.464 4.470 -0.008 0.000 0.224 70 S C 2.331 176.574 174.600 -0.594 0.000 1.029 70 S CA 1.045 59.041 58.200 -0.340 0.000 0.988 70 S CB -0.464 62.506 63.200 -0.384 0.000 0.838 70 S HN 0.778 nan 8.310 nan 0.000 0.462 71 A N 1.716 123.941 122.820 -0.992 0.000 1.892 71 A HA -0.193 4.122 4.320 -0.008 0.000 0.218 71 A C 2.191 179.581 177.584 -0.324 0.000 1.188 71 A CA 1.415 52.882 52.037 -0.951 0.000 0.631 71 A CB -0.608 18.122 19.000 -0.450 0.000 0.822 71 A HN 0.374 nan 8.150 nan 0.000 0.447 72 Q N -0.800 118.868 119.800 -0.221 0.000 2.079 72 Q HA -0.114 4.221 4.340 -0.008 0.000 0.200 72 Q C 2.282 178.212 176.000 -0.116 0.000 0.974 72 Q CA 1.948 57.679 55.803 -0.120 0.000 0.840 72 Q CB -0.994 27.684 28.738 -0.100 0.000 0.898 72 Q HN 0.684 nan 8.270 nan 0.000 0.430 73 T N 0.523 114.981 114.554 -0.160 0.000 2.665 73 T HA -0.177 4.168 4.350 -0.008 0.000 0.268 73 T C 1.542 176.083 174.700 -0.264 0.000 1.035 73 T CA 1.441 63.410 62.100 -0.217 0.000 1.151 73 T CB -0.364 68.339 68.868 -0.274 0.000 0.862 73 T HN 0.317 nan 8.240 nan 0.000 0.438 74 Y N 0.729 120.981 120.300 -0.080 0.000 2.516 74 Y HA 0.145 4.691 4.550 -0.008 0.000 0.291 74 Y C 2.544 178.464 175.900 0.033 0.000 1.131 74 Y CA 0.281 58.396 58.100 0.026 0.000 1.281 74 Y CB -0.084 38.458 38.460 0.136 0.000 1.013 74 Y HN 0.045 nan 8.280 nan 0.000 0.554 75 R N -0.213 120.340 120.500 0.088 0.000 2.075 75 R HA -0.134 4.201 4.340 -0.008 0.000 0.232 75 R C 2.130 178.436 176.300 0.010 0.000 1.126 75 R CA 1.206 57.341 56.100 0.059 0.000 0.963 75 R CB -0.109 30.208 30.300 0.028 0.000 0.858 75 R HN 0.127 nan 8.270 nan 0.000 0.435 76 E N 0.915 121.090 120.200 -0.040 0.000 2.072 76 E HA -0.147 4.198 4.350 -0.008 0.000 0.191 76 E C 1.402 177.941 176.600 -0.101 0.000 0.985 76 E CA 1.343 57.699 56.400 -0.073 0.000 0.801 76 E CB -0.215 29.429 29.700 -0.093 0.000 0.750 76 E HN 0.380 nan 8.360 nan 0.000 0.452 77 N N -0.008 118.625 118.700 -0.111 0.000 2.149 77 N HA -0.138 4.597 4.740 -0.008 0.000 0.188 77 N C 2.050 177.493 175.510 -0.112 0.000 1.019 77 N CA 0.691 53.661 53.050 -0.135 0.000 0.857 77 N CB -0.067 38.340 38.487 -0.133 0.000 0.997 77 N HN 0.097 nan 8.380 nan 0.000 0.426 78 L N 0.838 122.059 121.223 -0.003 0.000 2.056 78 L HA -0.121 4.214 4.340 -0.008 0.000 0.207 78 L C 2.463 179.306 176.870 -0.046 0.000 1.078 78 L CA 1.082 55.944 54.840 0.037 0.000 0.749 78 L CB -0.213 41.922 42.059 0.126 0.000 0.901 78 L HN 0.152 nan 8.230 nan 0.000 0.433 79 R N -0.084 120.377 120.500 -0.065 0.000 2.075 79 R HA -0.118 4.217 4.340 -0.008 0.000 0.232 79 R C 2.281 178.472 176.300 -0.181 0.000 1.126 79 R CA 1.350 57.396 56.100 -0.090 0.000 0.963 79 R CB -0.405 29.855 30.300 -0.067 0.000 0.858 79 R HN 0.315 nan 8.270 nan 0.000 0.435 80 I N 0.735 121.147 120.570 -0.264 0.000 2.127 80 I HA -0.288 3.877 4.170 -0.008 0.000 0.241 80 I C 2.622 178.309 176.117 -0.717 0.000 1.075 80 I CA 1.434 62.442 61.300 -0.486 0.000 1.334 80 I CB -0.462 37.229 38.000 -0.515 0.000 1.040 80 I HN 0.190 nan 8.210 nan 0.000 0.405 81 A N 0.327 122.796 122.820 -0.585 0.000 1.978 81 A HA -0.204 4.111 4.320 -0.008 0.000 0.220 81 A C 2.201 179.632 177.584 -0.255 0.000 1.170 81 A CA 1.430 53.133 52.037 -0.556 0.000 0.636 81 A CB -0.700 17.786 19.000 -0.856 0.000 0.810 81 A HN 0.356 nan 8.150 nan 0.000 0.448 82 L N 0.156 121.256 121.223 -0.205 0.000 2.141 82 L HA -0.120 4.215 4.340 -0.008 0.000 0.209 82 L C 2.594 179.444 176.870 -0.035 0.000 1.094 82 L CA 2.251 57.034 54.840 -0.094 0.000 0.763 82 L CB -0.489 41.520 42.059 -0.083 0.000 0.908 82 L HN 0.651 nan 8.230 nan 0.000 0.437 83 R N -2.507 117.939 120.500 -0.090 0.000 2.140 83 R HA -0.083 4.252 4.340 -0.008 0.000 0.213 83 R C 2.110 178.458 176.300 0.080 0.000 1.059 83 R CA 0.940 57.029 56.100 -0.019 0.000 1.000 83 R CB -0.879 29.397 30.300 -0.041 0.000 0.910 83 R HN 0.350 nan 8.270 nan 0.000 0.455 84 Y N -0.314 119.919 120.300 -0.111 0.000 2.224 84 Y HA -0.170 4.376 4.550 -0.008 0.000 0.289 84 Y C 1.021 176.736 175.900 -0.308 0.000 1.146 84 Y CA 0.581 58.540 58.100 -0.236 0.000 1.182 84 Y CB 0.101 38.359 38.460 -0.336 0.000 0.983 84 Y HN 0.076 nan 8.280 nan 0.000 0.524 85 Y N -0.515 119.842 120.300 0.095 0.000 2.458 85 Y HA 0.089 4.635 4.550 -0.008 0.000 0.256 85 Y C 0.573 176.508 175.900 0.057 0.000 1.159 85 Y CA -0.384 57.763 58.100 0.078 0.000 1.261 85 Y CB -0.133 38.388 38.460 0.100 0.000 1.119 85 Y HN 0.071 nan 8.280 nan 0.000 0.524 86 N N 1.660 120.444 118.700 0.141 0.000 2.688 86 N HA -0.236 4.499 4.740 -0.008 0.000 0.258 86 N C -0.561 175.011 175.510 0.103 0.000 1.016 86 N CA 0.531 53.638 53.050 0.094 0.000 0.747 86 N CB -0.718 37.813 38.487 0.072 0.000 0.895 86 N HN 0.422 nan 8.380 nan 0.000 0.543 87 Q N -0.358 119.500 119.800 0.097 0.000 2.378 87 Q HA 0.693 5.028 4.340 -0.008 0.000 0.276 87 Q C -0.253 175.793 176.000 0.077 0.000 1.083 87 Q CA -0.450 55.411 55.803 0.097 0.000 0.856 87 Q CB 1.275 30.080 28.738 0.113 0.000 1.383 87 Q HN 0.356 nan 8.270 nan 0.000 0.458 88 S N 0.757 116.517 115.700 0.101 0.000 2.603 88 S HA 0.257 4.722 4.470 -0.008 0.000 0.268 88 S C 0.297 174.956 174.600 0.099 0.000 1.317 88 S CA -0.585 57.666 58.200 0.085 0.000 1.012 88 S CB 0.649 63.895 63.200 0.076 0.000 0.926 88 S HN 0.632 nan 8.310 nan 0.000 0.539 89 E N 0.302 120.545 120.200 0.071 0.000 2.416 89 E HA 0.173 4.518 4.350 -0.008 0.000 0.189 89 E C 1.256 177.898 176.600 0.071 0.000 1.091 89 E CA 0.095 56.538 56.400 0.071 0.000 0.889 89 E CB -0.042 29.684 29.700 0.044 0.000 1.015 89 E HN 0.754 nan 8.360 nan 0.000 0.479 90 A N 0.057 122.922 122.820 0.075 0.000 2.115 90 A HA 0.276 4.591 4.320 -0.008 0.000 0.211 90 A C 1.329 178.940 177.584 0.044 0.000 1.169 90 A CA 0.589 52.657 52.037 0.051 0.000 0.787 90 A CB 0.349 19.373 19.000 0.040 0.000 0.858 90 A HN 0.168 nan 8.150 nan 0.000 0.474 91 G N -0.320 108.525 108.800 0.076 0.000 2.389 91 G HA2 0.428 4.383 3.960 -0.008 0.000 0.317 91 G HA3 0.428 4.383 3.960 -0.008 0.000 0.317 91 G C -0.185 174.683 174.900 -0.053 0.000 1.137 91 G CA 0.106 45.197 45.100 -0.014 0.000 0.870 91 G HN 0.186 nan 8.290 nan 0.000 0.496 92 S N 0.510 116.103 115.700 -0.178 0.000 2.528 92 S HA 0.420 4.886 4.470 -0.008 0.000 0.277 92 S C -0.310 174.040 174.600 -0.417 0.000 1.297 92 S CA -0.354 57.748 58.200 -0.162 0.000 1.052 92 S CB 0.029 63.159 63.200 -0.118 0.000 0.917 92 S HN 0.608 nan 8.310 nan 0.000 0.492 93 H N 2.158 121.201 119.070 -0.045 0.000 2.894 93 H HA 0.666 5.217 4.556 -0.008 0.000 0.368 93 H C -0.746 174.526 175.328 -0.093 0.000 1.181 93 H CA -0.637 55.332 56.048 -0.132 0.000 1.146 93 H CB 1.431 31.135 29.762 -0.098 0.000 1.839 93 H HN 0.526 nan 8.280 nan 0.000 0.557 94 I N 2.049 122.579 120.570 -0.067 0.000 2.534 94 I HA 0.305 4.470 4.170 -0.008 0.000 0.288 94 I C -0.888 175.267 176.117 0.064 0.000 1.077 94 I CA -0.346 60.956 61.300 0.003 0.000 1.051 94 I CB 1.879 39.859 38.000 -0.032 0.000 1.234 94 I HN 0.284 nan 8.210 nan 0.000 0.425 95 I N 5.710 126.399 120.570 0.198 0.000 2.377 95 I HA 0.388 4.553 4.170 -0.008 0.000 0.293 95 I C -0.470 175.760 176.117 0.189 0.000 0.987 95 I CA -0.410 61.046 61.300 0.261 0.000 1.185 95 I CB 1.618 39.841 38.000 0.371 0.000 1.341 95 I HN 0.511 nan 8.210 nan 0.000 0.455 96 Q N 4.709 124.623 119.800 0.190 0.000 2.365 96 Q HA 0.731 5.066 4.340 -0.008 0.000 0.269 96 Q C -1.455 174.665 176.000 0.200 0.000 1.061 96 Q CA -0.772 55.133 55.803 0.169 0.000 0.816 96 Q CB 3.366 32.197 28.738 0.155 0.000 1.325 96 Q HN 0.385 nan 8.270 nan 0.000 0.446 97 V N 2.946 122.958 119.914 0.163 0.000 2.709 97 V HA 0.612 4.727 4.120 -0.008 0.000 0.308 97 V C -0.666 175.455 176.094 0.045 0.000 1.062 97 V CA -0.830 61.560 62.300 0.150 0.000 0.901 97 V CB 1.780 33.678 31.823 0.125 0.000 1.003 97 V HN 0.824 nan 8.190 nan 0.000 0.425 98 M N 4.964 124.590 119.600 0.044 0.000 2.267 98 M HA 0.850 5.326 4.480 -0.008 0.000 0.289 98 M C -1.560 174.726 176.300 -0.023 0.000 1.043 98 M CA -0.588 54.589 55.300 -0.204 0.000 0.928 98 M CB 2.174 34.587 32.600 -0.312 0.000 1.613 98 M HN 0.746 nan 8.290 nan 0.000 0.450 99 Y N 0.176 120.362 120.300 -0.191 0.000 2.625 99 Y HA 1.021 5.567 4.550 -0.008 0.000 0.338 99 Y C -0.446 175.502 175.900 0.080 0.000 1.123 99 Y CA -0.378 57.727 58.100 0.007 0.000 1.046 99 Y CB 1.450 39.942 38.460 0.054 0.000 1.299 99 Y HN 1.171 nan 8.280 nan 0.000 0.464 100 G N -0.651 108.337 108.800 0.313 0.000 2.327 100 G HA2 0.440 4.395 3.960 -0.008 0.000 0.291 100 G HA3 0.440 4.395 3.960 -0.008 0.000 0.291 100 G C -1.677 173.399 174.900 0.294 0.000 1.290 100 G CA -0.466 44.805 45.100 0.285 0.000 0.857 100 G HN 1.560 nan 8.290 nan 0.000 0.520 101 c N -0.739 117.999 118.600 0.229 0.000 2.707 101 c HA 0.910 5.475 4.570 -0.008 0.000 0.313 101 c C -1.259 172.935 174.090 0.174 0.000 1.209 101 c CA -1.262 55.173 56.329 0.177 0.000 1.635 101 c CB 1.763 44.327 42.510 0.089 0.000 2.206 101 c HN 0.698 nan 8.230 nan 0.000 0.485 102 D N 1.576 122.067 120.400 0.152 0.000 2.375 102 D HA 0.575 5.210 4.640 -0.008 0.000 0.247 102 D C -0.215 176.135 176.300 0.083 0.000 1.061 102 D CA -0.038 54.040 54.000 0.130 0.000 0.834 102 D CB 2.136 43.023 40.800 0.146 0.000 1.247 102 D HN 0.861 nan 8.370 nan 0.000 0.489 103 V N -0.846 119.119 119.914 0.085 0.000 2.715 103 V HA 0.938 5.054 4.120 -0.008 0.000 0.310 103 V C 0.593 176.713 176.094 0.044 0.000 1.054 103 V CA -0.626 61.709 62.300 0.058 0.000 0.928 103 V CB 1.586 33.444 31.823 0.058 0.000 1.007 103 V HN 0.487 nan 8.190 nan 0.000 0.437 104 G N 2.375 111.186 108.800 0.018 0.000 2.553 104 G HA2 0.493 4.448 3.960 -0.008 0.000 0.278 104 G HA3 0.493 4.448 3.960 -0.008 0.000 0.278 104 G C -1.665 173.234 174.900 -0.002 0.000 1.349 104 G CA -0.816 44.281 45.100 -0.005 0.000 1.037 104 G HN 0.664 nan 8.290 nan 0.000 0.508 105 P HA -0.031 nan 4.420 nan 0.000 0.220 105 P C 0.898 178.201 177.300 0.005 0.000 1.148 105 P CA 1.395 64.486 63.100 -0.016 0.000 0.803 105 P CB 0.136 31.818 31.700 -0.030 0.000 0.782 106 D N -2.335 118.065 120.400 -0.001 0.000 2.339 106 D HA 0.129 4.764 4.640 -0.008 0.000 0.217 106 D C 1.422 177.720 176.300 -0.003 0.000 1.050 106 D CA 0.493 54.491 54.000 -0.003 0.000 0.856 106 D CB -0.847 39.947 40.800 -0.010 0.000 0.922 106 D HN 0.203 nan 8.370 nan 0.000 0.518 107 G N 0.661 109.466 108.800 0.008 0.000 2.176 107 G HA2 -0.340 3.615 3.960 -0.008 0.000 0.253 107 G HA3 -0.340 3.615 3.960 -0.008 0.000 0.253 107 G C 0.326 175.222 174.900 -0.006 0.000 0.979 107 G CA 0.086 45.188 45.100 0.004 0.000 0.641 107 G HN 0.632 nan 8.290 nan 0.000 0.530 108 R N 0.277 120.774 120.500 -0.006 0.000 2.390 108 R HA 0.612 4.947 4.340 -0.008 0.000 0.291 108 R C 0.630 176.928 176.300 -0.005 0.000 1.070 108 R CA -0.763 55.330 56.100 -0.011 0.000 1.014 108 R CB 0.387 30.679 30.300 -0.013 0.000 1.007 108 R HN 0.493 nan 8.270 nan 0.000 0.466 109 L N 5.268 126.485 121.223 -0.009 0.000 2.584 109 L HA 0.012 4.347 4.340 -0.008 0.000 0.272 109 L C -0.089 176.776 176.870 -0.008 0.000 1.195 109 L CA 0.462 55.298 54.840 -0.006 0.000 0.920 109 L CB 0.348 42.397 42.059 -0.017 0.000 1.173 109 L HN 0.834 nan 8.230 nan 0.000 0.489 110 L N 4.495 125.718 121.223 0.001 0.000 2.130 110 L HA 0.304 4.639 4.340 -0.008 0.000 0.200 110 L C 0.896 177.753 176.870 -0.022 0.000 1.075 110 L CA 1.018 55.855 54.840 -0.005 0.000 0.768 110 L CB -0.449 41.615 42.059 0.008 0.000 0.933 110 L HN 0.783 nan 8.230 nan 0.000 0.451 111 R N -1.288 119.200 120.500 -0.019 0.000 2.584 111 R HA 0.559 4.894 4.340 -0.008 0.000 0.276 111 R C -0.933 175.310 176.300 -0.096 0.000 1.046 111 R CA -0.321 55.728 56.100 -0.085 0.000 0.906 111 R CB 1.439 31.695 30.300 -0.073 0.000 1.215 111 R HN 0.117 nan 8.270 nan 0.000 0.449 112 G N 2.365 111.053 108.800 -0.186 0.000 2.432 112 G HA2 0.530 4.485 3.960 -0.008 0.000 0.331 112 G HA3 0.530 4.485 3.960 -0.008 0.000 0.331 112 G C -1.290 173.433 174.900 -0.294 0.000 1.170 112 G CA -0.316 44.719 45.100 -0.109 0.000 0.943 112 G HN 0.575 nan 8.290 nan 0.000 0.483 113 H N 0.040 119.167 119.070 0.095 0.000 2.768 113 H HA 0.512 5.063 4.556 -0.008 0.000 0.371 113 H C -1.581 173.849 175.328 0.170 0.000 1.151 113 H CA -0.521 55.590 56.048 0.106 0.000 1.165 113 H CB 3.091 32.905 29.762 0.087 0.000 1.722 113 H HN 0.586 nan 8.280 nan 0.000 0.543 114 D N 1.739 122.313 120.400 0.291 0.000 2.419 114 D HA 0.166 4.801 4.640 -0.008 0.000 0.219 114 D C -1.263 175.247 176.300 0.350 0.000 1.349 114 D CA -0.271 53.920 54.000 0.319 0.000 0.964 114 D CB 1.176 42.139 40.800 0.271 0.000 1.463 114 D HN 0.414 nan 8.370 nan 0.000 0.573 115 Q N 1.255 121.248 119.800 0.321 0.000 2.394 115 Q HA 0.811 5.146 4.340 -0.008 0.000 0.273 115 Q C -1.090 175.110 176.000 0.333 0.000 1.089 115 Q CA -1.063 54.933 55.803 0.322 0.000 0.812 115 Q CB 2.480 31.369 28.738 0.250 0.000 1.353 115 Q HN 0.308 nan 8.270 nan 0.000 0.438 116 S N 0.374 116.301 115.700 0.380 0.000 2.548 116 S HA 0.872 5.337 4.470 -0.008 0.000 0.286 116 S C -1.379 173.454 174.600 0.388 0.000 1.098 116 S CA -0.779 57.662 58.200 0.401 0.000 0.930 116 S CB 1.854 65.369 63.200 0.525 0.000 1.070 116 S HN 0.668 nan 8.310 nan 0.000 0.480 117 A N 1.621 124.640 122.820 0.331 0.000 2.401 117 A HA 0.812 5.127 4.320 -0.008 0.000 0.310 117 A C -1.954 175.808 177.584 0.296 0.000 1.075 117 A CA -0.556 51.665 52.037 0.306 0.000 0.746 117 A CB 1.145 20.272 19.000 0.212 0.000 1.277 117 A HN 0.771 nan 8.150 nan 0.000 0.425 118 Y N 1.025 121.393 120.300 0.113 0.000 2.350 118 Y HA 0.428 4.973 4.550 -0.008 0.000 0.338 118 Y C -0.150 175.755 175.900 0.007 0.000 0.961 118 Y CA -0.755 57.341 58.100 -0.007 0.000 1.100 118 Y CB 1.287 39.649 38.460 -0.164 0.000 1.179 118 Y HN 0.896 nan 8.280 nan 0.000 0.454 119 D N 4.195 124.313 120.400 -0.469 0.000 2.860 119 D HA -0.206 4.429 4.640 -0.008 0.000 0.229 119 D C 1.157 177.384 176.300 -0.121 0.000 1.169 119 D CA 2.066 55.858 54.000 -0.346 0.000 0.737 119 D CB -1.192 39.344 40.800 -0.440 0.000 1.080 119 D HN 1.278 nan 8.370 nan 0.000 0.424 120 G N -0.911 107.870 108.800 -0.030 0.000 2.157 120 G HA2 -0.341 3.614 3.960 -0.008 0.000 0.248 120 G HA3 -0.341 3.614 3.960 -0.008 0.000 0.248 120 G C 0.140 175.076 174.900 0.060 0.000 0.979 120 G CA 0.574 45.687 45.100 0.022 0.000 0.650 120 G HN 0.506 nan 8.290 nan 0.000 0.529 121 K N 0.725 121.181 120.400 0.092 0.000 2.207 121 K HA 0.486 4.801 4.320 -0.008 0.000 0.255 121 K C -0.768 175.952 176.600 0.199 0.000 0.941 121 K CA -1.163 55.203 56.287 0.131 0.000 0.825 121 K CB 1.377 33.958 32.500 0.135 0.000 1.119 121 K HN 0.000 nan 8.250 nan 0.000 0.430 122 D N 1.604 122.115 120.400 0.184 0.000 2.586 122 D HA -0.124 4.511 4.640 -0.008 0.000 0.234 122 D C 0.010 176.483 176.300 0.288 0.000 1.132 122 D CA 0.727 54.858 54.000 0.217 0.000 0.860 122 D CB 0.284 41.182 40.800 0.164 0.000 1.159 122 D HN 0.510 nan 8.370 nan 0.000 0.490 123 Y N 3.266 123.681 120.300 0.192 0.000 2.453 123 Y HA 0.348 4.894 4.550 -0.008 0.000 0.273 123 Y C 0.344 176.333 175.900 0.149 0.000 1.130 123 Y CA 0.162 58.378 58.100 0.193 0.000 1.271 123 Y CB 0.503 39.103 38.460 0.233 0.000 1.253 123 Y HN 0.433 nan 8.280 nan 0.000 0.512 124 I N 0.593 121.263 120.570 0.167 0.000 2.802 124 I HA 0.694 4.859 4.170 -0.008 0.000 0.298 124 I C -1.846 174.480 176.117 0.348 0.000 1.176 124 I CA -1.013 60.352 61.300 0.108 0.000 1.025 124 I CB 2.109 40.053 38.000 -0.092 0.000 1.243 124 I HN 0.183 nan 8.210 nan 0.000 0.424 125 A N 6.149 129.211 122.820 0.404 0.000 2.455 125 A HA 0.633 4.948 4.320 -0.008 0.000 0.300 125 A C -1.702 176.159 177.584 0.462 0.000 1.040 125 A CA -0.535 51.759 52.037 0.427 0.000 0.697 125 A CB 1.500 20.661 19.000 0.267 0.000 1.265 125 A HN 0.682 nan 8.150 nan 0.000 0.407 126 L N 2.171 123.595 121.223 0.335 0.000 2.410 126 L HA 0.210 4.545 4.340 -0.008 0.000 0.273 126 L C 0.367 177.183 176.870 -0.090 0.000 1.144 126 L CA 0.521 55.278 54.840 -0.139 0.000 0.863 126 L CB -0.184 41.708 42.059 -0.279 0.000 1.140 126 L HN 0.783 nan 8.230 nan 0.000 0.463 127 N N 2.759 121.358 118.700 -0.167 0.000 2.424 127 N HA 0.005 4.740 4.740 -0.008 0.000 0.257 127 N C 0.560 175.993 175.510 -0.127 0.000 1.250 127 N CA -0.380 52.611 53.050 -0.099 0.000 0.946 127 N CB 0.574 39.008 38.487 -0.087 0.000 1.175 127 N HN 0.637 nan 8.380 nan 0.000 0.477 128 E N 1.074 121.217 120.200 -0.095 0.000 2.204 128 E HA -0.196 4.149 4.350 -0.008 0.000 0.195 128 E C 0.481 177.017 176.600 -0.106 0.000 0.990 128 E CA 1.308 57.642 56.400 -0.110 0.000 0.821 128 E CB -0.222 29.427 29.700 -0.086 0.000 0.750 128 E HN 0.656 nan 8.360 nan 0.000 0.477 129 D N -0.195 120.146 120.400 -0.098 0.000 2.392 129 D HA -0.157 4.478 4.640 -0.008 0.000 0.228 129 D C 0.858 177.088 176.300 -0.118 0.000 1.003 129 D CA 0.351 54.295 54.000 -0.092 0.000 0.917 129 D CB -0.404 40.350 40.800 -0.077 0.000 0.890 129 D HN 0.303 nan 8.370 nan 0.000 0.532 130 L N -0.464 120.664 121.223 -0.158 0.000 3.976 130 L HA -0.301 4.034 4.340 -0.008 0.000 0.418 130 L C 0.798 177.538 176.870 -0.218 0.000 1.177 130 L CA 0.816 55.542 54.840 -0.190 0.000 0.968 130 L CB -2.385 39.600 42.059 -0.122 0.000 1.933 130 L HN 0.458 nan 8.230 nan 0.000 0.976 131 S N -3.657 111.900 115.700 -0.238 0.000 2.684 131 S HA 0.266 4.731 4.470 -0.008 0.000 0.268 131 S C 0.371 174.829 174.600 -0.237 0.000 1.075 131 S CA 0.253 58.336 58.200 -0.195 0.000 1.184 131 S CB 0.964 64.105 63.200 -0.099 0.000 1.129 131 S HN 0.471 nan 8.310 nan 0.000 0.630 132 S N -0.333 115.172 115.700 -0.324 0.000 2.661 132 S HA 0.838 5.303 4.470 -0.008 0.000 0.285 132 S C -1.713 172.643 174.600 -0.407 0.000 1.138 132 S CA -0.943 57.102 58.200 -0.258 0.000 0.855 132 S CB 0.709 63.869 63.200 -0.066 0.000 1.136 132 S HN 0.452 nan 8.310 nan 0.000 0.484 133 W N 0.167 121.509 121.300 0.070 0.000 2.761 133 W HA 0.617 5.272 4.660 -0.009 0.000 0.340 133 W C -0.443 176.100 176.519 0.040 0.000 1.072 133 W CA -0.569 56.826 57.345 0.084 0.000 1.215 133 W CB 2.066 31.597 29.460 0.118 0.000 1.420 133 W HN 0.578 nan 8.180 nan 0.000 0.519 134 T N 2.388 117.112 114.554 0.283 0.000 2.771 134 T HA 0.667 5.013 4.350 -0.008 0.000 0.281 134 T C -0.443 174.330 174.700 0.121 0.000 0.982 134 T CA -0.415 61.779 62.100 0.156 0.000 0.978 134 T CB 0.868 69.804 68.868 0.115 0.000 0.930 134 T HN 0.480 nan 8.240 nan 0.000 0.447 135 A N 1.960 124.796 122.820 0.026 0.000 2.318 135 A HA 0.766 5.081 4.320 -0.008 0.000 0.324 135 A C 1.173 178.710 177.584 -0.078 0.000 1.170 135 A CA -0.621 51.358 52.037 -0.096 0.000 0.810 135 A CB 0.825 19.712 19.000 -0.188 0.000 1.198 135 A HN 0.931 nan 8.150 nan 0.000 0.484 136 A N 1.978 124.745 122.820 -0.087 0.000 2.016 136 A HA 0.312 4.627 4.320 -0.008 0.000 0.217 136 A C 0.654 178.234 177.584 -0.007 0.000 1.162 136 A CA 1.760 53.793 52.037 -0.007 0.000 0.662 136 A CB -0.350 18.686 19.000 0.059 0.000 0.812 136 A HN 0.942 nan 8.150 nan 0.000 0.450 137 D N -4.596 115.767 120.400 -0.062 0.000 2.664 137 D HA 0.273 4.908 4.640 -0.008 0.000 0.292 137 D C 0.672 176.895 176.300 -0.129 0.000 1.214 137 D CA 0.264 54.239 54.000 -0.041 0.000 0.932 137 D CB -0.006 40.831 40.800 0.060 0.000 1.420 137 D HN -0.033 nan 8.370 nan 0.000 0.471 138 T N -3.152 111.327 114.554 -0.125 0.000 2.962 138 T HA 0.007 4.352 4.350 -0.008 0.000 0.270 138 T C 1.781 176.307 174.700 -0.290 0.000 1.088 138 T CA 1.346 63.336 62.100 -0.183 0.000 1.127 138 T CB -0.597 68.183 68.868 -0.146 0.000 0.883 138 T HN 0.543 nan 8.240 nan 0.000 0.493 139 A N 1.383 124.008 122.820 -0.324 0.000 1.929 139 A HA 0.508 4.823 4.320 -0.008 0.000 0.216 139 A C 2.725 180.083 177.584 -0.377 0.000 1.176 139 A CA 1.371 53.140 52.037 -0.447 0.000 0.628 139 A CB -1.157 17.484 19.000 -0.599 0.000 0.816 139 A HN 0.756 nan 8.150 nan 0.000 0.444 140 A N -0.731 121.825 122.820 -0.441 0.000 2.067 140 A HA -0.075 4.240 4.320 -0.008 0.000 0.217 140 A C 2.014 179.278 177.584 -0.533 0.000 1.156 140 A CA 1.189 52.746 52.037 -0.800 0.000 0.683 140 A CB -0.391 17.947 19.000 -1.103 0.000 0.808 140 A HN 0.640 nan 8.150 nan 0.000 0.455 141 Q N -0.306 119.262 119.800 -0.386 0.000 2.124 141 Q HA -0.118 4.217 4.340 -0.008 0.000 0.202 141 Q C 1.882 177.681 176.000 -0.336 0.000 0.977 141 Q CA 1.455 57.077 55.803 -0.301 0.000 0.850 141 Q CB -0.350 28.255 28.738 -0.221 0.000 0.901 141 Q HN 0.747 nan 8.270 nan 0.000 0.429 142 I N 0.386 120.704 120.570 -0.421 0.000 2.127 142 I HA -0.305 3.860 4.170 -0.008 0.000 0.241 142 I C 2.273 178.146 176.117 -0.406 0.000 1.075 142 I CA 1.393 62.421 61.300 -0.452 0.000 1.334 142 I CB -0.575 36.959 38.000 -0.776 0.000 1.040 142 I HN 0.185 nan 8.210 nan 0.000 0.405 143 T N -0.037 114.246 114.554 -0.451 0.000 2.720 143 T HA -0.306 4.039 4.350 -0.008 0.000 0.268 143 T C 1.832 175.984 174.700 -0.914 0.000 1.037 143 T CA 1.755 63.471 62.100 -0.641 0.000 1.144 143 T CB -0.346 68.153 68.868 -0.615 0.000 0.864 143 T HN 0.430 nan 8.240 nan 0.000 0.444 144 Q N 0.769 120.160 119.800 -0.682 0.000 2.030 144 Q HA -0.174 4.161 4.340 -0.008 0.000 0.204 144 Q C 2.465 178.289 176.000 -0.293 0.000 0.986 144 Q CA 1.501 56.993 55.803 -0.519 0.000 0.843 144 Q CB -0.068 28.506 28.738 -0.273 0.000 0.904 144 Q HN 0.463 nan 8.270 nan 0.000 0.420 145 R N 0.057 120.424 120.500 -0.223 0.000 2.096 145 R HA -0.110 4.225 4.340 -0.008 0.000 0.235 145 R C 2.385 178.641 176.300 -0.073 0.000 1.127 145 R CA 1.542 57.576 56.100 -0.110 0.000 0.968 145 R CB -0.084 30.149 30.300 -0.112 0.000 0.861 145 R HN 0.231 nan 8.270 nan 0.000 0.440 146 K N -0.481 119.837 120.400 -0.138 0.000 2.057 146 K HA -0.148 4.167 4.320 -0.008 0.000 0.207 146 K C 1.790 178.477 176.600 0.144 0.000 1.049 146 K CA 1.211 57.479 56.287 -0.032 0.000 0.931 146 K CB -0.032 32.423 32.500 -0.076 0.000 0.714 146 K HN 0.211 nan 8.250 nan 0.000 0.440 147 W N 1.757 122.957 121.300 -0.167 0.000 2.436 147 W HA -0.021 4.634 4.660 -0.008 0.000 0.284 147 W C 1.694 178.231 176.519 0.030 0.000 1.225 147 W CA 0.402 57.650 57.345 -0.162 0.000 1.271 147 W CB -0.721 28.421 29.460 -0.530 0.000 1.114 147 W HN 0.197 nan 8.180 nan 0.000 0.559 148 E N 0.279 120.630 120.200 0.253 0.000 2.051 148 E HA -0.163 4.182 4.350 -0.008 0.000 0.192 148 E C 2.358 179.052 176.600 0.157 0.000 0.991 148 E CA 1.644 58.185 56.400 0.236 0.000 0.799 148 E CB -0.448 29.353 29.700 0.167 0.000 0.748 148 E HN 0.114 nan 8.360 nan 0.000 0.449 149 A N 1.363 124.251 122.820 0.113 0.000 1.902 149 A HA -0.054 4.261 4.320 -0.008 0.000 0.217 149 A C 2.297 179.932 177.584 0.085 0.000 1.181 149 A CA 1.616 53.701 52.037 0.079 0.000 0.623 149 A CB -0.458 18.573 19.000 0.052 0.000 0.818 149 A HN 0.276 nan 8.150 nan 0.000 0.443 150 A N -1.571 121.316 122.820 0.111 0.000 2.238 150 A HA 0.292 4.607 4.320 -0.008 0.000 0.208 150 A C 1.056 178.689 177.584 0.081 0.000 1.177 150 A CA 0.531 52.620 52.037 0.087 0.000 0.804 150 A CB -0.348 18.707 19.000 0.092 0.000 0.823 150 A HN 0.510 nan 8.150 nan 0.000 0.482 151 R N -1.965 118.607 120.500 0.120 0.000 3.423 151 R HA -0.151 4.184 4.340 -0.008 0.000 0.271 151 R C 0.570 176.941 176.300 0.118 0.000 1.093 151 R CA 0.444 56.615 56.100 0.119 0.000 0.730 151 R CB -2.562 27.781 30.300 0.071 0.000 1.190 151 R HN 0.301 nan 8.270 nan 0.000 0.437 152 V N -0.448 119.567 119.914 0.169 0.000 2.427 152 V HA -0.252 3.863 4.120 -0.008 0.000 0.248 152 V C 2.591 178.816 176.094 0.217 0.000 1.051 152 V CA 2.278 64.635 62.300 0.095 0.000 1.048 152 V CB -0.333 31.406 31.823 -0.140 0.000 0.666 152 V HN 0.690 nan 8.190 nan 0.000 0.456 153 A N -0.203 122.838 122.820 0.368 0.000 1.902 153 A HA -0.247 4.068 4.320 -0.008 0.000 0.217 153 A C 2.167 179.758 177.584 0.011 0.000 1.181 153 A CA 2.020 54.111 52.037 0.090 0.000 0.623 153 A CB -0.459 18.473 19.000 -0.112 0.000 0.818 153 A HN 0.516 nan 8.150 nan 0.000 0.443 154 E N -0.081 120.146 120.200 0.045 0.000 2.106 154 E HA -0.169 4.176 4.350 -0.008 0.000 0.192 154 E C 2.175 178.789 176.600 0.024 0.000 0.984 154 E CA 1.529 57.943 56.400 0.022 0.000 0.806 154 E CB -0.235 29.484 29.700 0.031 0.000 0.750 154 E HN 0.733 nan 8.360 nan 0.000 0.458 155 Q N -0.777 119.039 119.800 0.027 0.000 2.123 155 Q HA -0.093 4.242 4.340 -0.008 0.000 0.199 155 Q C 1.941 177.962 176.000 0.035 0.000 0.966 155 Q CA 0.902 56.716 55.803 0.018 0.000 0.845 155 Q CB 0.003 28.733 28.738 -0.013 0.000 0.907 155 Q HN 0.227 nan 8.270 nan 0.000 0.439 156 L N 0.395 121.635 121.223 0.029 0.000 2.179 156 L HA -0.059 4.276 4.340 -0.008 0.000 0.208 156 L C 2.309 179.234 176.870 0.092 0.000 1.096 156 L CA 1.332 56.207 54.840 0.059 0.000 0.779 156 L CB -0.261 41.810 42.059 0.021 0.000 0.922 156 L HN 0.034 nan 8.230 nan 0.000 0.443 157 R N -0.556 119.959 120.500 0.024 0.000 2.083 157 R HA -0.198 4.137 4.340 -0.008 0.000 0.237 157 R C 2.132 178.449 176.300 0.028 0.000 1.137 157 R CA 1.570 57.672 56.100 0.004 0.000 0.951 157 R CB -0.323 29.959 30.300 -0.028 0.000 0.851 157 R HN 0.420 nan 8.270 nan 0.000 0.434 158 A N -0.027 122.821 122.820 0.047 0.000 1.933 158 A HA -0.216 4.099 4.320 -0.008 0.000 0.218 158 A C 1.990 179.627 177.584 0.087 0.000 1.175 158 A CA 1.358 53.427 52.037 0.053 0.000 0.628 158 A CB -0.810 18.222 19.000 0.053 0.000 0.814 158 A HN 0.664 nan 8.150 nan 0.000 0.444 159 Y N 0.581 120.891 120.300 0.017 0.000 2.163 159 Y HA -0.138 4.407 4.550 -0.008 0.000 0.288 159 Y C 1.859 177.804 175.900 0.076 0.000 1.136 159 Y CA 1.859 59.984 58.100 0.042 0.000 1.147 159 Y CB -0.410 38.061 38.460 0.017 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.509 160 L N 0.142 121.278 121.223 -0.145 0.000 2.083 160 L HA -0.188 4.148 4.340 -0.008 0.000 0.209 160 L C 2.317 179.105 176.870 -0.138 0.000 1.083 160 L CA 1.834 56.559 54.840 -0.193 0.000 0.752 160 L CB -0.498 41.562 42.059 0.002 0.000 0.899 160 L HN 0.286 nan 8.230 nan 0.000 0.433 161 E N -0.568 119.587 120.200 -0.075 0.000 2.230 161 E HA -0.044 4.301 4.350 -0.008 0.000 0.192 161 E C 1.834 178.404 176.600 -0.050 0.000 0.987 161 E CA 0.645 57.015 56.400 -0.050 0.000 0.841 161 E CB 0.115 29.799 29.700 -0.028 0.000 0.783 161 E HN 0.534 nan 8.360 nan 0.000 0.481 162 G N 0.575 109.344 108.800 -0.052 0.000 2.571 162 G HA2 0.008 3.963 3.960 -0.008 0.000 0.225 162 G HA3 0.008 3.963 3.960 -0.008 0.000 0.225 162 G C 1.308 176.197 174.900 -0.019 0.000 1.731 162 G CA -0.287 44.800 45.100 -0.021 0.000 0.858 162 G HN -0.024 nan 8.290 nan 0.000 0.611 163 L N 0.278 121.517 121.223 0.026 0.000 1.989 163 L HA -0.164 4.171 4.340 -0.008 0.000 0.211 163 L C 3.024 179.965 176.870 0.119 0.000 1.071 163 L CA 1.434 56.378 54.840 0.172 0.000 0.749 163 L CB -0.630 41.619 42.059 0.317 0.000 0.890 163 L HN 0.469 nan 8.230 nan 0.000 0.431 164 c N -0.614 117.817 118.600 -0.282 0.000 2.413 164 c HA -0.135 4.430 4.570 -0.008 0.000 0.276 164 c C 2.796 176.880 174.090 -0.010 0.000 1.248 164 c CA 0.909 57.114 56.329 -0.207 0.000 1.742 164 c CB -0.474 41.714 42.510 -0.538 0.000 2.017 164 c HN 0.365 nan 8.230 nan 0.000 0.481 165 V N 0.534 120.414 119.914 -0.057 0.000 2.379 165 V HA -0.157 3.959 4.120 -0.008 0.000 0.245 165 V C 2.421 178.480 176.094 -0.058 0.000 1.044 165 V CA 2.343 64.622 62.300 -0.034 0.000 1.036 165 V CB -0.720 31.078 31.823 -0.043 0.000 0.664 165 V HN 0.590 nan 8.190 nan 0.000 0.453 166 E N -1.069 119.087 120.200 -0.075 0.000 2.058 166 E HA -0.273 4.072 4.350 -0.008 0.000 0.194 166 E C 2.015 178.423 176.600 -0.319 0.000 0.997 166 E CA 1.994 58.282 56.400 -0.188 0.000 0.801 166 E CB -0.220 29.356 29.700 -0.206 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.450 167 W N 0.369 121.535 121.300 -0.223 0.000 2.436 167 W HA -0.047 4.608 4.660 -0.008 0.000 0.284 167 W C 2.086 178.122 176.519 -0.805 0.000 1.225 167 W CA 0.029 57.075 57.345 -0.498 0.000 1.271 167 W CB -0.280 28.966 29.460 -0.358 0.000 1.114 167 W HN 0.122 nan 8.180 nan 0.000 0.559 168 L N 1.094 122.213 121.223 -0.173 0.000 2.083 168 L HA -0.123 4.212 4.340 -0.008 0.000 0.209 168 L C 2.506 179.284 176.870 -0.153 0.000 1.083 168 L CA 1.883 56.674 54.840 -0.082 0.000 0.752 168 L CB -0.940 41.145 42.059 0.044 0.000 0.899 168 L HN -0.082 nan 8.230 nan 0.000 0.433 169 R N -0.504 119.894 120.500 -0.171 0.000 2.091 169 R HA -0.146 4.189 4.340 -0.008 0.000 0.238 169 R C 2.449 178.625 176.300 -0.207 0.000 1.136 169 R CA 1.716 57.714 56.100 -0.170 0.000 0.959 169 R CB -0.209 29.994 30.300 -0.161 0.000 0.856 169 R HN 0.338 nan 8.270 nan 0.000 0.437 170 R N -1.287 119.037 120.500 -0.294 0.000 2.066 170 R HA -0.126 4.209 4.340 -0.008 0.000 0.232 170 R C 2.177 178.422 176.300 -0.092 0.000 1.131 170 R CA 1.664 57.612 56.100 -0.254 0.000 0.955 170 R CB -0.448 29.608 30.300 -0.407 0.000 0.851 170 R HN 0.273 nan 8.270 nan 0.000 0.432 171 Y N 1.038 121.289 120.300 -0.082 0.000 2.181 171 Y HA -0.161 4.385 4.550 -0.007 0.000 0.288 171 Y C 2.222 177.806 175.900 -0.526 0.000 1.146 171 Y CA 0.661 58.622 58.100 -0.231 0.000 1.164 171 Y CB -0.842 37.477 38.460 -0.236 0.000 0.982 171 Y HN 0.013 nan 8.280 nan 0.000 0.515 172 L N -0.411 120.651 121.223 -0.268 0.000 2.083 172 L HA -0.210 4.125 4.340 -0.008 0.000 0.209 172 L C 2.466 179.165 176.870 -0.286 0.000 1.083 172 L CA 1.677 56.298 54.840 -0.365 0.000 0.752 172 L CB -0.338 41.518 42.059 -0.338 0.000 0.899 172 L HN 0.144 nan 8.230 nan 0.000 0.433 173 E N 0.604 120.687 120.200 -0.194 0.000 2.072 173 E HA -0.166 4.179 4.350 -0.008 0.000 0.190 173 E C 1.784 178.315 176.600 -0.115 0.000 0.982 173 E CA 1.472 57.792 56.400 -0.134 0.000 0.803 173 E CB -0.064 29.575 29.700 -0.102 0.000 0.755 173 E HN 0.425 nan 8.360 nan 0.000 0.453 174 N N -1.045 117.601 118.700 -0.091 0.000 2.309 174 N HA -0.045 4.690 4.740 -0.008 0.000 0.182 174 N C 0.969 176.448 175.510 -0.053 0.000 1.018 174 N CA 0.827 53.877 53.050 0.000 0.000 0.876 174 N CB 0.067 38.645 38.487 0.152 0.000 0.972 174 N HN 0.175 nan 8.380 nan 0.000 0.434 175 G N 0.918 109.488 108.800 -0.383 0.000 3.805 175 G HA2 0.017 3.973 3.960 -0.008 0.000 0.290 175 G HA3 0.017 3.973 3.960 -0.008 0.000 0.290 175 G C 0.944 175.604 174.900 -0.400 0.000 1.077 175 G CA -0.421 44.303 45.100 -0.626 0.000 0.852 175 G HN 0.261 nan 8.290 nan 0.000 0.531 176 K N 0.957 121.221 120.400 -0.227 0.000 2.209 176 K HA -0.113 4.202 4.320 -0.008 0.000 0.204 176 K C 1.698 178.254 176.600 -0.073 0.000 1.048 176 K CA 1.460 57.661 56.287 -0.143 0.000 0.940 176 K CB -0.079 32.366 32.500 -0.092 0.000 0.729 176 K HN 0.425 nan 8.250 nan 0.000 0.451 177 E N 1.273 121.442 120.200 -0.052 0.000 2.482 177 E HA -0.085 4.261 4.350 -0.008 0.000 0.196 177 E C 0.892 177.492 176.600 -0.001 0.000 1.047 177 E CA 1.388 57.783 56.400 -0.008 0.000 0.869 177 E CB 0.106 29.812 29.700 0.010 0.000 0.836 177 E HN 0.573 nan 8.360 nan 0.000 0.520 178 T N -1.955 112.578 114.554 -0.035 0.000 3.115 178 T HA 0.198 4.543 4.350 -0.008 0.000 0.256 178 T C 1.993 176.665 174.700 -0.047 0.000 0.970 178 T CA -0.293 61.779 62.100 -0.047 0.000 1.010 178 T CB -0.481 68.356 68.868 -0.052 0.000 1.151 178 T HN 0.050 nan 8.240 nan 0.000 0.479 179 L N 0.578 121.744 121.223 -0.094 0.000 2.179 179 L HA 0.211 4.546 4.340 -0.008 0.000 0.208 179 L C 2.646 179.575 176.870 0.098 0.000 1.096 179 L CA 1.127 55.961 54.840 -0.010 0.000 0.779 179 L CB -0.379 41.518 42.059 -0.270 0.000 0.922 179 L HN 0.269 nan 8.230 nan 0.000 0.443 180 Q N -0.845 118.974 119.800 0.032 0.000 2.281 180 Q HA 0.129 4.464 4.340 -0.008 0.000 0.215 180 Q C 0.526 176.592 176.000 0.109 0.000 0.867 180 Q CA -0.104 55.756 55.803 0.095 0.000 0.940 180 Q CB 0.867 29.627 28.738 0.037 0.000 1.111 180 Q HN 0.216 nan 8.270 nan 0.000 0.513 181 R N 1.180 121.742 120.500 0.103 0.000 2.215 181 R HA 0.487 4.822 4.340 -0.008 0.000 0.336 181 R C -1.059 175.351 176.300 0.184 0.000 0.996 181 R CA -0.192 55.975 56.100 0.112 0.000 0.847 181 R CB 0.929 31.274 30.300 0.074 0.000 1.127 181 R HN 0.017 nan 8.270 nan 0.000 0.465 182 A N 3.669 126.608 122.820 0.197 0.000 2.354 182 A HA 0.156 4.471 4.320 -0.008 0.000 0.269 182 A C -0.514 177.239 177.584 0.281 0.000 1.109 182 A CA -0.338 51.867 52.037 0.280 0.000 0.800 182 A CB 0.520 19.655 19.000 0.225 0.000 1.045 182 A HN 0.701 nan 8.150 nan 0.000 0.489 183 D N 3.526 124.151 120.400 0.374 0.000 2.412 183 D HA 0.340 4.975 4.640 -0.008 0.000 0.224 183 D C -2.367 174.082 176.300 0.249 0.000 1.093 183 D CA -0.965 53.208 54.000 0.288 0.000 0.850 183 D CB 1.425 42.398 40.800 0.289 0.000 1.046 183 D HN 0.298 nan 8.370 nan 0.000 0.507 184 P HA 0.155 nan 4.420 nan 0.000 0.272 184 P C -2.589 174.726 177.300 0.025 0.000 1.223 184 P CA -1.261 61.877 63.100 0.063 0.000 0.784 184 P CB 0.056 31.811 31.700 0.093 0.000 0.923 185 P HA 0.161 nan 4.420 nan 0.000 0.271 185 P C -0.374 176.991 177.300 0.108 0.000 1.216 185 P CA 0.036 63.186 63.100 0.085 0.000 0.776 185 P CB 0.678 32.340 31.700 -0.063 0.000 0.881 186 K N 1.419 121.918 120.400 0.165 0.000 2.276 186 K HA 0.377 4.692 4.320 -0.008 0.000 0.283 186 K C 0.459 177.189 176.600 0.218 0.000 1.044 186 K CA -0.124 56.257 56.287 0.156 0.000 0.944 186 K CB 0.484 33.067 32.500 0.138 0.000 1.012 186 K HN 0.522 nan 8.250 nan 0.000 0.472 187 T N 0.305 114.979 114.554 0.201 0.000 2.893 187 T HA 0.490 4.835 4.350 -0.008 0.000 0.291 187 T C -0.777 174.109 174.700 0.310 0.000 1.028 187 T CA -1.002 61.236 62.100 0.230 0.000 0.995 187 T CB 1.484 70.418 68.868 0.110 0.000 1.051 187 T HN 0.816 nan 8.240 nan 0.000 0.470 188 H N -0.576 118.611 119.070 0.196 0.000 3.068 188 H HA 0.561 5.112 4.556 -0.009 0.000 0.342 188 H C -2.155 173.349 175.328 0.293 0.000 1.284 188 H CA -0.870 55.291 56.048 0.188 0.000 1.181 188 H CB 0.825 30.664 29.762 0.129 0.000 1.898 188 H HN 0.570 nan 8.280 nan 0.000 0.540 189 V N 2.448 122.512 119.914 0.250 0.000 2.483 189 V HA 0.461 4.576 4.120 -0.008 0.000 0.295 189 V C 0.583 176.867 176.094 0.316 0.000 1.035 189 V CA -0.096 62.368 62.300 0.274 0.000 0.896 189 V CB 1.494 33.535 31.823 0.363 0.000 0.986 189 V HN 1.014 nan 8.190 nan 0.000 0.447 190 T N 0.369 115.042 114.554 0.199 0.000 2.932 190 T HA 0.545 4.890 4.350 -0.008 0.000 0.289 190 T C -0.784 173.695 174.700 -0.368 0.000 1.039 190 T CA -0.637 61.461 62.100 -0.002 0.000 1.024 190 T CB 1.858 70.748 68.868 0.036 0.000 1.090 190 T HN 0.761 nan 8.240 nan 0.000 0.496 191 H N 1.463 120.036 119.070 -0.828 0.000 2.823 191 H HA 0.282 4.833 4.556 -0.009 0.000 0.332 191 H C -1.289 173.510 175.328 -0.881 0.000 0.980 191 H CA -0.546 54.882 56.048 -1.032 0.000 1.286 191 H CB 0.845 29.498 29.762 -1.848 0.000 1.541 191 H HN 0.752 nan 8.280 nan 0.000 0.521 192 H N 5.662 124.371 119.070 -0.602 0.000 2.708 192 H HA 0.240 4.791 4.556 -0.008 0.000 0.320 192 H C -2.594 172.453 175.328 -0.470 0.000 0.991 192 H CA -2.032 53.784 56.048 -0.388 0.000 1.243 192 H CB 1.652 31.267 29.762 -0.246 0.000 1.446 192 H HN 0.455 nan 8.280 nan 0.000 0.502 193 P HA 0.040 nan 4.420 nan 0.000 0.264 193 P C 0.755 177.974 177.300 -0.134 0.000 1.193 193 P CA 0.235 63.214 63.100 -0.201 0.000 0.763 193 P CB 1.026 32.680 31.700 -0.078 0.000 0.810 194 I N 0.790 121.276 120.570 -0.141 0.000 2.368 194 I HA -0.055 4.111 4.170 -0.008 0.000 0.238 194 I C 1.384 177.456 176.117 -0.076 0.000 1.076 194 I CA 1.109 62.349 61.300 -0.101 0.000 1.397 194 I CB -0.336 37.603 38.000 -0.101 0.000 1.141 194 I HN 0.380 nan 8.210 nan 0.000 0.430 195 S N -0.835 114.820 115.700 -0.075 0.000 2.837 195 S HA 0.306 4.771 4.470 -0.008 0.000 0.314 195 S C 0.286 174.811 174.600 -0.126 0.000 1.098 195 S CA -0.672 57.483 58.200 -0.074 0.000 0.903 195 S CB 1.068 64.253 63.200 -0.024 0.000 1.310 195 S HN 0.079 nan 8.310 nan 0.000 0.581 196 D N 0.029 120.289 120.400 -0.234 0.000 2.347 196 D HA 0.040 4.675 4.640 -0.008 0.000 0.215 196 D C 0.861 176.900 176.300 -0.435 0.000 0.976 196 D CA 0.948 54.732 54.000 -0.359 0.000 0.884 196 D CB -0.129 40.393 40.800 -0.463 0.000 0.915 196 D HN 0.555 nan 8.370 nan 0.000 0.526 197 H N -0.412 118.646 119.070 -0.020 0.000 2.874 197 H HA 0.336 4.887 4.556 -0.008 0.000 0.264 197 H C 0.278 175.583 175.328 -0.039 0.000 1.007 197 H CA 0.164 56.200 56.048 -0.020 0.000 1.207 197 H CB 1.594 31.346 29.762 -0.017 0.000 1.487 197 H HN 0.155 nan 8.280 nan 0.000 0.505 198 E N 0.419 120.627 120.200 0.013 0.000 2.343 198 E HA 0.720 5.065 4.350 -0.008 0.000 0.270 198 E C -1.103 175.412 176.600 -0.143 0.000 0.895 198 E CA -0.941 55.424 56.400 -0.058 0.000 0.767 198 E CB 3.240 32.906 29.700 -0.056 0.000 1.248 198 E HN 0.175 nan 8.360 nan 0.000 0.440 199 A N 1.198 123.879 122.820 -0.231 0.000 2.486 199 A HA 0.587 4.902 4.320 -0.008 0.000 0.300 199 A C -0.786 176.530 177.584 -0.446 0.000 1.048 199 A CA -0.655 51.137 52.037 -0.409 0.000 0.696 199 A CB 1.820 20.464 19.000 -0.594 0.000 1.278 199 A HN 0.420 nan 8.150 nan 0.000 0.405 200 T N 2.324 116.605 114.554 -0.455 0.000 2.806 200 T HA 0.533 4.878 4.350 -0.008 0.000 0.290 200 T C -0.265 174.132 174.700 -0.505 0.000 0.966 200 T CA 0.142 62.005 62.100 -0.396 0.000 1.060 200 T CB 0.131 68.859 68.868 -0.235 0.000 0.927 200 T HN 0.414 nan 8.240 nan 0.000 0.485 201 L N 3.579 124.488 121.223 -0.523 0.000 2.313 201 L HA 0.601 4.937 4.340 -0.008 0.000 0.283 201 L C 0.328 177.062 176.870 -0.226 0.000 1.013 201 L CA -0.732 53.837 54.840 -0.451 0.000 0.816 201 L CB 1.545 43.181 42.059 -0.705 0.000 1.236 201 L HN 0.408 nan 8.230 nan 0.000 0.419 202 R N 2.568 123.080 120.500 0.020 0.000 2.439 202 R HA 0.437 4.772 4.340 -0.008 0.000 0.310 202 R C -1.361 175.066 176.300 0.212 0.000 0.955 202 R CA -0.452 55.694 56.100 0.076 0.000 0.853 202 R CB 1.665 31.830 30.300 -0.225 0.000 1.171 202 R HN 0.694 nan 8.270 nan 0.000 0.449 203 c N 6.081 124.847 118.600 0.278 0.000 2.307 203 c HA 0.525 5.090 4.570 -0.008 0.000 0.340 203 c C -0.917 173.129 174.090 -0.074 0.000 1.275 203 c CA -0.556 55.803 56.329 0.049 0.000 1.811 203 c CB -0.404 41.958 42.510 -0.247 0.000 2.372 203 c HN 0.878 nan 8.230 nan 0.000 0.531 204 W N 4.265 125.530 121.300 -0.057 0.000 2.478 204 W HA 0.611 5.268 4.660 -0.005 0.000 0.318 204 W C -0.083 176.484 176.519 0.080 0.000 1.062 204 W CA -0.375 56.979 57.345 0.015 0.000 1.210 204 W CB 1.481 30.813 29.460 -0.213 0.000 1.325 204 W HN 0.906 nan 8.180 nan 0.000 0.496 205 A N 4.866 127.944 122.820 0.429 0.000 2.319 205 A HA 0.857 5.172 4.320 -0.008 0.000 0.310 205 A C -1.399 176.563 177.584 0.630 0.000 1.152 205 A CA -0.589 51.676 52.037 0.381 0.000 0.783 205 A CB 0.574 19.621 19.000 0.080 0.000 1.184 205 A HN 0.683 nan 8.150 nan 0.000 0.474 206 L N 1.454 122.989 121.223 0.520 0.000 2.370 206 L HA 0.703 5.038 4.340 -0.008 0.000 0.266 206 L C 1.132 178.180 176.870 0.296 0.000 1.002 206 L CA -0.348 54.732 54.840 0.400 0.000 0.818 206 L CB 2.071 44.306 42.059 0.294 0.000 1.325 206 L HN 1.209 nan 8.230 nan 0.000 0.418 207 G N 2.068 110.940 108.800 0.121 0.000 2.273 207 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.280 207 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.280 207 G C -0.345 174.626 174.900 0.119 0.000 1.047 207 G CA 0.556 45.690 45.100 0.057 0.000 0.869 207 G HN 0.557 nan 8.290 nan 0.000 0.502 208 F N -1.466 118.572 119.950 0.146 0.000 2.425 208 F HA 0.855 5.378 4.527 -0.007 0.000 0.331 208 F C -0.264 175.764 175.800 0.380 0.000 1.085 208 F CA -2.582 55.478 58.000 0.101 0.000 1.028 208 F CB 1.339 40.207 39.000 -0.220 0.000 1.177 208 F HN 0.143 nan 8.300 nan 0.000 0.487 209 Y N 2.915 123.500 120.300 0.474 0.000 2.442 209 Y HA 0.514 5.059 4.550 -0.009 0.000 0.330 209 Y C -2.943 173.284 175.900 0.544 0.000 1.100 209 Y CA -2.475 55.932 58.100 0.511 0.000 1.034 209 Y CB 2.397 41.059 38.460 0.336 0.000 1.285 209 Y HN 0.454 nan 8.280 nan 0.000 0.440 210 P HA 0.200 nan 4.420 nan 0.000 0.275 210 P C -0.196 177.094 177.300 -0.017 0.000 1.270 210 P CA 0.604 63.382 63.100 -0.537 0.000 0.791 210 P CB 0.790 32.248 31.700 -0.403 0.000 1.089 211 A N -0.695 121.911 122.820 -0.357 0.000 2.014 211 A HA -0.091 4.224 4.320 -0.008 0.000 0.218 211 A C 1.038 178.592 177.584 -0.051 0.000 1.163 211 A CA 1.045 52.768 52.037 -0.524 0.000 0.652 211 A CB -1.052 17.194 19.000 -1.256 0.000 0.808 211 A HN 0.563 nan 8.150 nan 0.000 0.449 212 E N -0.294 119.842 120.200 -0.107 0.000 2.415 212 E HA 0.426 4.771 4.350 -0.008 0.000 0.263 212 E C -0.641 175.935 176.600 -0.039 0.000 0.995 212 E CA 0.462 56.807 56.400 -0.091 0.000 0.915 212 E CB 0.125 29.739 29.700 -0.144 0.000 0.951 212 E HN 0.392 nan 8.360 nan 0.000 0.449 213 I N 2.772 123.307 120.570 -0.058 0.000 2.785 213 I HA 0.259 4.424 4.170 -0.008 0.000 0.293 213 I C -1.433 174.624 176.117 -0.100 0.000 1.446 213 I CA -0.258 60.982 61.300 -0.100 0.000 1.028 213 I CB 2.145 39.956 38.000 -0.315 0.000 1.349 213 I HN 0.454 nan 8.210 nan 0.000 0.438 214 T N 7.232 121.729 114.554 -0.096 0.000 2.786 214 T HA 0.619 4.964 4.350 -0.008 0.000 0.283 214 T C -0.896 173.754 174.700 -0.082 0.000 0.992 214 T CA -0.356 61.698 62.100 -0.076 0.000 0.954 214 T CB 1.447 70.280 68.868 -0.059 0.000 0.934 214 T HN 0.321 nan 8.240 nan 0.000 0.440 215 L N 4.249 125.426 121.223 -0.076 0.000 2.427 215 L HA 0.524 4.860 4.340 -0.008 0.000 0.264 215 L C 0.071 176.901 176.870 -0.066 0.000 0.989 215 L CA -0.092 54.691 54.840 -0.094 0.000 0.865 215 L CB 1.344 43.342 42.059 -0.102 0.000 1.209 215 L HN 0.891 nan 8.230 nan 0.000 0.430 216 T N -1.070 113.446 114.554 -0.063 0.000 2.908 216 T HA 0.629 4.974 4.350 -0.008 0.000 0.290 216 T C -0.785 173.913 174.700 -0.003 0.000 1.034 216 T CA -0.650 61.460 62.100 0.017 0.000 1.010 216 T CB 1.236 70.127 68.868 0.039 0.000 1.068 216 T HN 0.332 nan 8.240 nan 0.000 0.481 217 W N 0.633 122.018 121.300 0.141 0.000 2.570 217 W HA 0.629 5.283 4.660 -0.010 0.000 0.337 217 W C 0.222 176.836 176.519 0.159 0.000 1.067 217 W CA -0.544 56.913 57.345 0.187 0.000 1.229 217 W CB 1.841 31.426 29.460 0.209 0.000 1.355 217 W HN 0.672 nan 8.180 nan 0.000 0.555 218 Q N 1.717 121.799 119.800 0.469 0.000 2.421 218 Q HA 0.454 4.789 4.340 -0.008 0.000 0.280 218 Q C -0.951 175.014 176.000 -0.058 0.000 1.085 218 Q CA -1.293 54.626 55.803 0.194 0.000 0.807 218 Q CB 3.003 31.862 28.738 0.201 0.000 1.405 218 Q HN 0.350 nan 8.270 nan 0.000 0.419 219 R N 1.907 122.259 120.500 -0.247 0.000 2.407 219 R HA 0.152 4.487 4.340 -0.008 0.000 0.298 219 R C -1.013 175.168 176.300 -0.199 0.000 1.166 219 R CA -0.049 55.746 56.100 -0.510 0.000 1.006 219 R CB 0.349 30.217 30.300 -0.720 0.000 1.145 219 R HN 0.719 nan 8.270 nan 0.000 0.538 220 D N 2.250 122.586 120.400 -0.106 0.000 3.068 220 D HA -0.207 4.428 4.640 -0.008 0.000 0.219 220 D C 0.302 176.593 176.300 -0.015 0.000 1.175 220 D CA 2.191 56.173 54.000 -0.030 0.000 0.942 220 D CB -0.989 39.796 40.800 -0.027 0.000 1.127 220 D HN 1.090 nan 8.370 nan 0.000 0.404 221 G N -0.548 108.241 108.800 -0.018 0.000 2.850 221 G HA2 -0.025 3.931 3.960 -0.008 0.000 0.686 221 G HA3 -0.025 3.931 3.960 -0.008 0.000 0.686 221 G C -0.351 174.531 174.900 -0.030 0.000 1.164 221 G CA 0.159 45.247 45.100 -0.020 0.000 0.826 221 G HN 0.244 nan 8.290 nan 0.000 0.586 222 E N 0.315 120.499 120.200 -0.027 0.000 2.586 222 E HA 0.566 4.911 4.350 -0.008 0.000 0.232 222 E C 0.444 177.039 176.600 -0.008 0.000 0.854 222 E CA -0.646 55.739 56.400 -0.025 0.000 0.938 222 E CB 0.503 30.189 29.700 -0.024 0.000 1.518 222 E HN 0.602 nan 8.360 nan 0.000 0.400 223 D N 0.588 120.988 120.400 0.000 0.000 2.474 223 D HA -0.074 4.561 4.640 -0.008 0.000 0.232 223 D C -0.323 176.014 176.300 0.061 0.000 1.177 223 D CA 0.675 54.696 54.000 0.036 0.000 0.876 223 D CB 0.528 41.340 40.800 0.020 0.000 1.208 223 D HN 0.133 nan 8.370 nan 0.000 0.464 224 Q N 1.616 121.487 119.800 0.119 0.000 2.233 224 Q HA 0.117 4.452 4.340 -0.008 0.000 0.340 224 Q C 0.996 177.073 176.000 0.128 0.000 0.899 224 Q CA -0.085 55.796 55.803 0.129 0.000 1.139 224 Q CB 0.375 29.232 28.738 0.197 0.000 1.273 224 Q HN 0.470 nan 8.270 nan 0.000 0.431 225 T N -0.620 113.990 114.554 0.093 0.000 2.720 225 T HA -0.215 4.130 4.350 -0.008 0.000 0.268 225 T C 1.669 176.406 174.700 0.062 0.000 1.037 225 T CA 1.305 63.452 62.100 0.077 0.000 1.144 225 T CB 0.139 69.034 68.868 0.046 0.000 0.864 225 T HN 0.165 nan 8.240 nan 0.000 0.444 226 Q N 0.865 120.694 119.800 0.049 0.000 2.488 226 Q HA -0.023 4.312 4.340 -0.008 0.000 0.211 226 Q C 0.695 176.718 176.000 0.038 0.000 0.967 226 Q CA 0.918 56.742 55.803 0.036 0.000 0.926 226 Q CB -0.034 28.720 28.738 0.027 0.000 0.992 226 Q HN 0.546 nan 8.270 nan 0.000 0.506 227 D N -2.123 118.308 120.400 0.053 0.000 2.479 227 D HA 0.066 4.701 4.640 -0.008 0.000 0.216 227 D C -0.429 175.899 176.300 0.048 0.000 1.110 227 D CA 0.201 54.227 54.000 0.044 0.000 0.841 227 D CB 0.591 41.421 40.800 0.049 0.000 1.040 227 D HN -0.056 nan 8.370 nan 0.000 0.505 228 T N 1.296 115.901 114.554 0.085 0.000 2.814 228 T HA 0.073 4.418 4.350 -0.008 0.000 0.297 228 T C 0.087 174.846 174.700 0.098 0.000 0.956 228 T CA -0.159 62.014 62.100 0.123 0.000 1.123 228 T CB 1.137 70.138 68.868 0.223 0.000 0.902 228 T HN -0.010 nan 8.240 nan 0.000 0.528 229 E N 3.329 123.598 120.200 0.114 0.000 2.129 229 E HA 0.247 4.592 4.350 -0.008 0.000 0.283 229 E C -1.076 175.572 176.600 0.079 0.000 1.080 229 E CA -0.535 55.929 56.400 0.108 0.000 0.867 229 E CB 0.393 30.199 29.700 0.177 0.000 1.056 229 E HN 0.351 nan 8.360 nan 0.000 0.404 230 L N 6.260 127.453 121.223 -0.049 0.000 2.305 230 L HA 0.263 4.598 4.340 -0.008 0.000 0.284 230 L C -0.591 176.077 176.870 -0.335 0.000 1.013 230 L CA -0.772 53.974 54.840 -0.156 0.000 0.819 230 L CB 1.586 43.602 42.059 -0.072 0.000 1.227 230 L HN 0.362 nan 8.230 nan 0.000 0.417 231 V N 1.368 120.892 119.914 -0.649 0.000 2.686 231 V HA 0.518 4.633 4.120 -0.008 0.000 0.295 231 V C 0.195 176.084 176.094 -0.342 0.000 1.057 231 V CA -0.825 61.111 62.300 -0.607 0.000 1.012 231 V CB 1.314 32.555 31.823 -0.970 0.000 1.006 231 V HN 0.809 nan 8.190 nan 0.000 0.477 232 E N 2.813 122.881 120.200 -0.219 0.000 2.414 232 E HA 0.177 4.523 4.350 -0.008 0.000 0.263 232 E C 0.265 176.811 176.600 -0.090 0.000 1.000 232 E CA 0.297 56.622 56.400 -0.125 0.000 0.914 232 E CB 0.306 29.956 29.700 -0.084 0.000 0.948 232 E HN 0.943 nan 8.360 nan 0.000 0.444 233 T N 5.831 120.366 114.554 -0.032 0.000 2.923 233 T HA 0.040 4.386 4.350 -0.008 0.000 0.304 233 T C 0.163 174.919 174.700 0.093 0.000 1.044 233 T CA 0.422 62.558 62.100 0.061 0.000 1.141 233 T CB -0.084 68.822 68.868 0.064 0.000 1.023 233 T HN 0.476 nan 8.240 nan 0.000 0.533 234 R N 2.838 123.437 120.500 0.165 0.000 2.807 234 R HA 0.604 4.939 4.340 -0.008 0.000 0.276 234 R C -3.261 173.184 176.300 0.241 0.000 0.979 234 R CA -2.572 53.632 56.100 0.172 0.000 0.928 234 R CB 1.344 31.701 30.300 0.095 0.000 1.191 234 R HN 0.269 nan 8.270 nan 0.000 0.471 235 P HA 0.095 nan 4.420 nan 0.000 0.280 235 P C -0.098 177.135 177.300 -0.112 0.000 1.244 235 P CA -0.185 62.840 63.100 -0.124 0.000 0.784 235 P CB 1.631 33.269 31.700 -0.102 0.000 0.913 236 A N 3.017 125.716 122.820 -0.201 0.000 2.016 236 A HA 0.296 4.611 4.320 -0.008 0.000 0.217 236 A C 1.646 179.174 177.584 -0.093 0.000 1.162 236 A CA 1.392 53.366 52.037 -0.104 0.000 0.662 236 A CB -1.226 17.709 19.000 -0.109 0.000 0.812 236 A HN 0.695 nan 8.150 nan 0.000 0.450 237 G N -0.181 108.536 108.800 -0.138 0.000 2.179 237 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.220 237 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.220 237 G C 0.055 174.893 174.900 -0.103 0.000 0.990 237 G CA 0.665 45.704 45.100 -0.101 0.000 0.646 237 G HN 0.873 nan 8.290 nan 0.000 0.517 238 D N -0.663 119.663 120.400 -0.124 0.000 2.696 238 D HA 0.357 4.992 4.640 -0.008 0.000 0.269 238 D C 1.379 177.602 176.300 -0.129 0.000 1.319 238 D CA -0.405 53.532 54.000 -0.104 0.000 0.826 238 D CB -0.078 40.677 40.800 -0.075 0.000 1.086 238 D HN 0.298 nan 8.370 nan 0.000 0.481 239 R N -1.117 119.276 120.500 -0.178 0.000 3.840 239 R HA -0.124 4.211 4.340 -0.008 0.000 0.464 239 R C 0.167 176.319 176.300 -0.247 0.000 0.986 239 R CA 1.442 57.428 56.100 -0.190 0.000 1.305 239 R CB -3.100 27.124 30.300 -0.126 0.000 1.950 239 R HN 0.579 nan 8.270 nan 0.000 0.526 240 T N -2.353 112.019 114.554 -0.303 0.000 2.919 240 T HA 0.830 5.175 4.350 -0.008 0.000 0.282 240 T C 0.092 174.406 174.700 -0.643 0.000 1.020 240 T CA -0.725 61.207 62.100 -0.279 0.000 0.994 240 T CB 1.725 70.538 68.868 -0.092 0.000 1.180 240 T HN 0.039 nan 8.240 nan 0.000 0.566 241 F N -0.261 119.457 119.950 -0.385 0.000 2.598 241 F HA 0.617 5.140 4.527 -0.006 0.000 0.327 241 F C 0.332 175.633 175.800 -0.830 0.000 1.057 241 F CA -0.998 56.632 58.000 -0.618 0.000 0.957 241 F CB 2.400 40.973 39.000 -0.711 0.000 1.278 241 F HN 0.511 nan 8.300 nan 0.000 0.484 242 Q N 1.311 121.031 119.800 -0.134 0.000 2.389 242 Q HA 0.594 4.929 4.340 -0.008 0.000 0.277 242 Q C -1.439 174.776 176.000 0.359 0.000 1.082 242 Q CA -1.253 54.662 55.803 0.187 0.000 0.810 242 Q CB 3.717 32.606 28.738 0.252 0.000 1.374 242 Q HN 0.516 nan 8.270 nan 0.000 0.422 243 K N 1.862 122.546 120.400 0.473 0.000 2.557 243 K HA 0.449 4.764 4.320 -0.008 0.000 0.261 243 K C -1.946 174.725 176.600 0.117 0.000 0.932 243 K CA -0.584 55.823 56.287 0.201 0.000 0.829 243 K CB 1.850 34.482 32.500 0.219 0.000 1.358 243 K HN 0.729 nan 8.250 nan 0.000 0.430 244 W N 1.240 122.432 121.300 -0.180 0.000 2.962 244 W HA 0.830 5.484 4.660 -0.010 0.000 0.341 244 W C -1.806 174.587 176.519 -0.211 0.000 1.155 244 W CA -1.151 55.955 57.345 -0.399 0.000 1.165 244 W CB 1.471 30.292 29.460 -1.065 0.000 1.435 244 W HN 0.653 nan 8.180 nan 0.000 0.546 245 A N 1.686 124.699 122.820 0.322 0.000 2.353 245 A HA 0.761 5.076 4.320 -0.008 0.000 0.299 245 A C -1.038 176.925 177.584 0.632 0.000 1.089 245 A CA -0.546 51.726 52.037 0.391 0.000 0.736 245 A CB 0.901 20.044 19.000 0.239 0.000 1.195 245 A HN 1.066 nan 8.150 nan 0.000 0.447 246 A N 1.331 124.469 122.820 0.530 0.000 2.320 246 A HA 0.873 5.188 4.320 -0.008 0.000 0.334 246 A C -0.748 176.817 177.584 -0.032 0.000 1.147 246 A CA -0.704 51.464 52.037 0.218 0.000 0.820 246 A CB 1.553 20.625 19.000 0.120 0.000 1.218 246 A HN 1.924 nan 8.150 nan 0.000 0.482 247 V N 2.022 121.711 119.914 -0.374 0.000 2.777 247 V HA 0.468 4.583 4.120 -0.008 0.000 0.306 247 V C -1.153 174.663 176.094 -0.465 0.000 1.112 247 V CA -0.446 61.580 62.300 -0.456 0.000 0.917 247 V CB 2.154 33.540 31.823 -0.728 0.000 1.018 247 V HN 0.766 nan 8.190 nan 0.000 0.426 248 V N 7.296 127.024 119.914 -0.309 0.000 2.385 248 V HA 0.468 4.583 4.120 -0.008 0.000 0.269 248 V C 0.095 175.998 176.094 -0.319 0.000 1.043 248 V CA -0.042 62.089 62.300 -0.283 0.000 0.906 248 V CB 1.404 33.128 31.823 -0.164 0.000 0.995 248 V HN 0.834 nan 8.190 nan 0.000 0.467 249 V N 4.508 124.180 119.914 -0.405 0.000 2.715 249 V HA 0.762 4.877 4.120 -0.008 0.000 0.310 249 V C -2.736 173.235 176.094 -0.205 0.000 1.054 249 V CA -2.920 59.134 62.300 -0.410 0.000 0.928 249 V CB 1.915 33.274 31.823 -0.774 0.000 1.007 249 V HN 0.633 nan 8.190 nan 0.000 0.437 250 P HA 0.203 nan 4.420 nan 0.000 0.271 250 P C -0.048 177.251 177.300 -0.003 0.000 1.216 250 P CA 0.215 63.301 63.100 -0.022 0.000 0.771 250 P CB 0.776 32.489 31.700 0.021 0.000 0.864 251 S N 2.512 118.227 115.700 0.024 0.000 2.546 251 S HA 0.321 4.786 4.470 -0.008 0.000 0.290 251 S C 1.432 176.077 174.600 0.075 0.000 1.290 251 S CA 1.192 59.423 58.200 0.051 0.000 1.069 251 S CB -1.255 61.978 63.200 0.054 0.000 0.846 251 S HN 0.877 nan 8.310 nan 0.000 0.495 252 G N 3.934 112.791 108.800 0.095 0.000 2.195 252 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.224 252 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.224 252 G C 0.389 175.357 174.900 0.114 0.000 0.990 252 G CA 0.355 45.514 45.100 0.099 0.000 0.639 252 G HN 0.675 nan 8.290 nan 0.000 0.514 253 E N -0.159 120.115 120.200 0.124 0.000 2.489 253 E HA 0.180 4.525 4.350 -0.008 0.000 0.204 253 E C 1.691 178.441 176.600 0.251 0.000 1.006 253 E CA 0.132 56.640 56.400 0.180 0.000 0.936 253 E CB 0.233 30.055 29.700 0.203 0.000 1.002 253 E HN 0.488 nan 8.360 nan 0.000 0.488 254 E N 0.852 121.171 120.200 0.199 0.000 2.219 254 E HA -0.218 4.127 4.350 -0.008 0.000 0.198 254 E C 1.625 178.432 176.600 0.345 0.000 0.998 254 E CA 0.952 57.501 56.400 0.248 0.000 0.818 254 E CB 0.038 29.942 29.700 0.340 0.000 0.741 254 E HN 0.007 nan 8.360 nan 0.000 0.477 255 Q N -0.307 119.657 119.800 0.273 0.000 2.435 255 Q HA 0.075 4.410 4.340 -0.008 0.000 0.207 255 Q C 1.190 177.315 176.000 0.208 0.000 0.956 255 Q CA 0.708 56.641 55.803 0.215 0.000 0.917 255 Q CB 0.224 29.039 28.738 0.129 0.000 0.997 255 Q HN 0.156 nan 8.270 nan 0.000 0.497 256 R N -1.641 119.008 120.500 0.248 0.000 2.276 256 R HA 0.063 4.398 4.340 -0.008 0.000 0.196 256 R C -0.305 176.067 176.300 0.120 0.000 0.961 256 R CA 0.140 56.333 56.100 0.154 0.000 1.024 256 R CB 0.378 30.743 30.300 0.107 0.000 0.940 256 R HN 0.087 nan 8.270 nan 0.000 0.480 257 Y N 0.844 121.256 120.300 0.187 0.000 2.341 257 Y HA 0.180 4.725 4.550 -0.008 0.000 0.340 257 Y C 0.463 176.607 175.900 0.407 0.000 0.997 257 Y CA -0.629 57.648 58.100 0.295 0.000 1.149 257 Y CB 1.445 40.023 38.460 0.197 0.000 1.171 257 Y HN -0.094 nan 8.280 nan 0.000 0.494 258 T N 0.056 114.877 114.554 0.445 0.000 2.856 258 T HA 0.456 4.801 4.350 -0.008 0.000 0.283 258 T C -0.572 174.050 174.700 -0.131 0.000 1.008 258 T CA -0.859 61.324 62.100 0.138 0.000 0.997 258 T CB 1.143 69.975 68.868 -0.059 0.000 0.992 258 T HN 0.707 nan 8.240 nan 0.000 0.454 259 c N 3.834 122.071 118.600 -0.605 0.000 2.370 259 c HA 0.599 5.164 4.570 -0.008 0.000 0.354 259 c C -0.476 173.173 174.090 -0.735 0.000 1.218 259 c CA -0.294 55.460 56.329 -0.959 0.000 2.154 259 c CB -0.550 41.278 42.510 -1.137 0.000 2.391 259 c HN 0.992 nan 8.230 nan 0.000 0.540 260 H N 3.677 122.556 119.070 -0.318 0.000 2.689 260 H HA 0.504 5.055 4.556 -0.008 0.000 0.346 260 H C -1.027 174.202 175.328 -0.166 0.000 1.037 260 H CA -0.273 55.670 56.048 -0.175 0.000 1.234 260 H CB 1.817 31.511 29.762 -0.114 0.000 1.572 260 H HN 0.492 nan 8.280 nan 0.000 0.524 261 V N 4.242 124.138 119.914 -0.030 0.000 2.487 261 V HA 0.216 4.331 4.120 -0.008 0.000 0.298 261 V C -0.340 175.740 176.094 -0.023 0.000 1.028 261 V CA -0.903 61.361 62.300 -0.059 0.000 0.860 261 V CB 1.907 33.679 31.823 -0.085 0.000 0.991 261 V HN 0.633 nan 8.190 nan 0.000 0.427 262 Q N 3.692 123.472 119.800 -0.034 0.000 2.333 262 Q HA 0.632 4.968 4.340 -0.008 0.000 0.268 262 Q C -1.071 174.931 176.000 0.004 0.000 1.007 262 Q CA -0.510 55.283 55.803 -0.017 0.000 0.810 262 Q CB 2.731 31.448 28.738 -0.034 0.000 1.264 262 Q HN 0.958 nan 8.270 nan 0.000 0.452 263 H N -0.256 118.761 119.070 -0.089 0.000 3.046 263 H HA 0.116 4.668 4.556 -0.007 0.000 0.363 263 H C 0.274 175.580 175.328 -0.036 0.000 1.203 263 H CA -0.282 55.712 56.048 -0.090 0.000 1.169 263 H CB 1.703 31.389 29.762 -0.127 0.000 1.851 263 H HN 0.677 nan 8.280 nan 0.000 0.546 264 E N 2.256 122.184 120.200 -0.452 0.000 2.160 264 E HA -0.120 4.225 4.350 -0.008 0.000 0.195 264 E C 1.598 178.203 176.600 0.008 0.000 0.991 264 E CA 1.336 57.609 56.400 -0.212 0.000 0.810 264 E CB -0.180 29.356 29.700 -0.274 0.000 0.742 264 E HN 0.835 nan 8.360 nan 0.000 0.466 265 G N 0.442 109.394 108.800 0.253 0.000 2.484 265 G HA2 -0.042 3.913 3.960 -0.008 0.000 0.218 265 G HA3 -0.042 3.913 3.960 -0.008 0.000 0.218 265 G C 0.643 175.663 174.900 0.201 0.000 1.130 265 G CA -0.083 45.203 45.100 0.310 0.000 0.784 265 G HN 0.058 nan 8.290 nan 0.000 0.543 266 L N 1.429 122.762 121.223 0.185 0.000 2.305 266 L HA 0.253 4.588 4.340 -0.008 0.000 0.281 266 L C -0.836 176.073 176.870 0.065 0.000 1.085 266 L CA -1.629 53.273 54.840 0.102 0.000 0.813 266 L CB 1.827 43.936 42.059 0.084 0.000 1.157 266 L HN -0.028 nan 8.230 nan 0.000 0.436 267 P HA -0.019 nan 4.420 nan 0.000 0.227 267 P C -0.070 177.245 177.300 0.025 0.000 1.161 267 P CA 0.778 63.899 63.100 0.034 0.000 0.788 267 P CB 0.464 32.184 31.700 0.032 0.000 0.822 268 K N -0.046 120.370 120.400 0.027 0.000 2.501 268 K HA 0.517 4.832 4.320 -0.008 0.000 0.252 268 K C -2.893 173.721 176.600 0.024 0.000 0.934 268 K CA -2.477 53.823 56.287 0.021 0.000 0.797 268 K CB 1.517 34.029 32.500 0.020 0.000 1.270 268 K HN -0.293 nan 8.250 nan 0.000 0.431 269 P HA 0.061 nan 4.420 nan 0.000 0.265 269 P C -0.870 176.448 177.300 0.030 0.000 1.193 269 P CA -0.030 63.086 63.100 0.027 0.000 0.765 269 P CB 0.430 32.148 31.700 0.030 0.000 0.823 270 L N 2.433 123.667 121.223 0.017 0.000 2.357 270 L HA 0.414 4.749 4.340 -0.008 0.000 0.273 270 L C 0.492 177.337 176.870 -0.042 0.000 1.080 270 L CA -0.121 54.714 54.840 -0.008 0.000 0.803 270 L CB 1.118 43.163 42.059 -0.023 0.000 1.174 270 L HN 0.307 nan 8.230 nan 0.000 0.443 271 T N 4.040 118.548 114.554 -0.077 0.000 2.812 271 T HA 0.663 5.008 4.350 -0.008 0.000 0.282 271 T C -0.458 174.147 174.700 -0.157 0.000 0.990 271 T CA -0.443 61.533 62.100 -0.206 0.000 0.960 271 T CB 1.281 70.069 68.868 -0.132 0.000 0.948 271 T HN 0.266 nan 8.240 nan 0.000 0.438 272 L N 2.969 124.062 121.223 -0.216 0.000 2.381 272 L HA 0.688 5.023 4.340 -0.008 0.000 0.268 272 L C 0.081 176.928 176.870 -0.038 0.000 0.997 272 L CA -1.046 53.736 54.840 -0.097 0.000 0.818 272 L CB 2.299 44.312 42.059 -0.077 0.000 1.310 272 L HN 0.353 nan 8.230 nan 0.000 0.416 273 R N 0.328 120.869 120.500 0.067 0.000 2.892 273 R HA 0.348 4.683 4.340 -0.008 0.000 0.265 273 R C -1.435 175.021 176.300 0.259 0.000 1.025 273 R CA -0.837 55.375 56.100 0.187 0.000 0.982 273 R CB 2.364 32.748 30.300 0.140 0.000 1.185 273 R HN 0.540 nan 8.270 nan 0.000 0.484 274 W N 3.561 124.955 121.300 0.156 0.000 2.216 274 W HA 0.086 4.740 4.660 -0.009 0.000 0.326 274 W C -0.377 176.173 176.519 0.051 0.000 1.319 274 W CA 0.092 57.505 57.345 0.114 0.000 1.213 274 W CB 0.446 29.976 29.460 0.117 0.000 1.171 274 W HN 0.551 nan 8.180 nan 0.000 0.557 275 E N 0.000 119.922 120.200 -0.463 0.000 2.725 275 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 275 E CA 0.000 56.038 56.400 -0.604 0.000 0.976 275 E CB 0.000 29.560 29.700 -0.233 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440