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 2bvo_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 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.843 174.900 -0.096 0.000 0.946 1 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 2 S N 0.572 116.210 115.700 -0.105 0.000 2.356 2 S HA 0.205 4.675 4.470 -0.000 0.000 0.219 2 S C 0.900 175.175 174.600 -0.542 0.000 1.036 2 S CA 0.723 58.765 58.200 -0.262 0.000 0.965 2 S CB 0.014 63.144 63.200 -0.116 0.000 0.864 2 S HN 0.673 nan 8.310 nan 0.000 0.471 3 H N -0.454 118.628 119.070 0.020 0.000 2.980 3 H HA 0.514 5.070 4.556 -0.000 0.000 0.367 3 H C -1.014 174.346 175.328 0.053 0.000 1.206 3 H CA -0.492 55.577 56.048 0.036 0.000 1.126 3 H CB 1.727 31.506 29.762 0.027 0.000 1.838 3 H HN 0.381 nan 8.280 nan 0.000 0.552 4 S N 1.000 116.826 115.700 0.211 0.000 2.569 4 S HA 0.639 5.109 4.470 -0.000 0.000 0.280 4 S C -0.575 174.142 174.600 0.195 0.000 1.111 4 S CA -0.942 57.358 58.200 0.166 0.000 0.887 4 S CB 2.778 66.046 63.200 0.112 0.000 1.095 4 S HN 0.606 nan 8.310 nan 0.000 0.476 5 M N 1.836 121.551 119.600 0.191 0.000 2.393 5 M HA 0.766 5.246 4.480 -0.000 0.000 0.316 5 M C -1.359 175.020 176.300 0.132 0.000 1.087 5 M CA -0.416 55.022 55.300 0.229 0.000 0.937 5 M CB 1.734 34.522 32.600 0.314 0.000 1.668 5 M HN 0.828 nan 8.290 nan 0.000 0.438 6 R N 2.553 123.062 120.500 0.016 0.000 2.604 6 R HA 0.537 4.877 4.340 -0.000 0.000 0.281 6 R C -2.353 173.580 176.300 -0.612 0.000 1.020 6 R CA -0.402 55.500 56.100 -0.331 0.000 0.899 6 R CB 1.527 31.555 30.300 -0.454 0.000 1.205 6 R HN 0.683 nan 8.270 nan 0.000 0.450 7 Y N 2.869 122.666 120.300 -0.838 0.000 2.409 7 Y HA 0.571 5.120 4.550 -0.000 0.000 0.339 7 Y C -0.581 174.664 175.900 -1.092 0.000 1.033 7 Y CA -0.426 57.198 58.100 -0.793 0.000 1.094 7 Y CB 1.542 39.455 38.460 -0.913 0.000 1.210 7 Y HN 0.406 nan 8.280 nan 0.000 0.456 8 F N 2.564 122.433 119.950 -0.134 0.000 2.507 8 F HA 0.472 4.999 4.527 -0.000 0.000 0.328 8 F C -1.008 174.808 175.800 0.025 0.000 1.136 8 F CA -1.246 56.676 58.000 -0.130 0.000 0.930 8 F CB 1.055 40.032 39.000 -0.040 0.000 1.166 8 F HN 0.352 nan 8.300 nan 0.000 0.436 9 Y N 1.112 121.409 120.300 -0.005 0.000 2.409 9 Y HA 0.640 5.190 4.550 -0.000 0.000 0.339 9 Y C 0.047 175.808 175.900 -0.230 0.000 1.033 9 Y CA -1.136 56.815 58.100 -0.249 0.000 1.094 9 Y CB 2.530 40.813 38.460 -0.294 0.000 1.210 9 Y HN 0.386 nan 8.280 nan 0.000 0.456 10 T N 2.362 116.813 114.554 -0.173 0.000 2.848 10 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 10 T C -0.865 173.779 174.700 -0.094 0.000 0.995 10 T CA -0.734 61.318 62.100 -0.080 0.000 0.970 10 T CB 1.411 70.251 68.868 -0.047 0.000 0.976 10 T HN 0.707 nan 8.240 nan 0.000 0.441 11 A N 3.849 126.714 122.820 0.075 0.000 2.319 11 A HA 0.833 5.153 4.320 -0.000 0.000 0.310 11 A C -0.667 177.021 177.584 0.174 0.000 1.152 11 A CA -0.805 51.361 52.037 0.216 0.000 0.783 11 A CB 0.615 19.849 19.000 0.390 0.000 1.184 11 A HN 0.824 nan 8.150 nan 0.000 0.474 12 M N 2.910 122.597 119.600 0.146 0.000 2.093 12 M HA 0.310 4.789 4.480 -0.000 0.000 0.297 12 M C 0.270 176.633 176.300 0.105 0.000 0.938 12 M CA -0.272 55.089 55.300 0.101 0.000 0.920 12 M CB 2.142 34.774 32.600 0.053 0.000 1.517 12 M HN 0.745 nan 8.290 nan 0.000 0.427 13 S N 2.890 118.661 115.700 0.117 0.000 2.603 13 S HA 0.682 5.152 4.470 -0.000 0.000 0.268 13 S C 0.035 174.671 174.600 0.060 0.000 1.317 13 S CA -0.740 57.524 58.200 0.108 0.000 1.012 13 S CB 0.682 63.972 63.200 0.151 0.000 0.926 13 S HN 0.855 nan 8.310 nan 0.000 0.539 14 R N -0.652 119.879 120.500 0.052 0.000 2.797 14 R HA 0.335 4.675 4.340 -0.000 0.000 0.230 14 R C -3.430 172.887 176.300 0.029 0.000 1.591 14 R CA -1.427 54.689 56.100 0.027 0.000 1.501 14 R CB -0.392 29.921 30.300 0.022 0.000 1.524 14 R HN 0.348 nan 8.270 nan 0.000 0.711 15 P HA 0.032 nan 4.420 nan 0.000 0.262 15 P C 0.970 178.284 177.300 0.022 0.000 1.182 15 P CA 1.758 64.878 63.100 0.035 0.000 0.761 15 P CB 0.920 32.645 31.700 0.041 0.000 0.795 16 G N 3.224 112.037 108.800 0.022 0.000 2.217 16 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 16 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 16 G C 0.620 175.528 174.900 0.013 0.000 0.990 16 G CA -0.289 44.821 45.100 0.015 0.000 0.627 16 G HN 0.567 nan 8.290 nan 0.000 0.522 17 R N 0.279 120.788 120.500 0.015 0.000 2.727 17 R HA 0.504 4.844 4.340 -0.000 0.000 0.410 17 R C 1.036 177.347 176.300 0.018 0.000 1.101 17 R CA 0.404 56.512 56.100 0.013 0.000 1.045 17 R CB 0.612 30.918 30.300 0.009 0.000 1.380 17 R HN 1.471 nan 8.270 nan 0.000 0.587 18 G N 0.996 109.809 108.800 0.021 0.000 2.627 18 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 18 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 18 G C -0.739 174.183 174.900 0.036 0.000 1.331 18 G CA -0.895 44.220 45.100 0.025 0.000 0.891 18 G HN 0.144 nan 8.290 nan 0.000 0.539 19 E N 0.989 121.214 120.200 0.041 0.000 2.374 19 E HA 0.403 4.753 4.350 -0.000 0.000 0.260 19 E C -1.984 174.659 176.600 0.072 0.000 1.101 19 E CA -1.300 55.132 56.400 0.053 0.000 0.907 19 E CB 0.272 30.002 29.700 0.050 0.000 1.014 19 E HN 0.252 nan 8.360 nan 0.000 0.427 20 P HA 0.001 nan 4.420 nan 0.000 0.265 20 P C -0.083 177.303 177.300 0.144 0.000 1.193 20 P CA 0.331 63.502 63.100 0.118 0.000 0.765 20 P CB 0.411 32.201 31.700 0.149 0.000 0.823 21 R N 3.116 123.693 120.500 0.128 0.000 2.543 21 R HA 0.322 4.661 4.340 -0.000 0.000 0.277 21 R C -1.010 175.425 176.300 0.224 0.000 1.074 21 R CA -0.146 56.037 56.100 0.138 0.000 1.076 21 R CB 0.047 30.390 30.300 0.073 0.000 0.993 21 R HN 0.373 nan 8.270 nan 0.000 0.459 22 F N 5.954 125.960 119.950 0.093 0.000 2.499 22 F HA 0.425 4.952 4.527 -0.000 0.000 0.333 22 F C -1.351 174.540 175.800 0.151 0.000 1.138 22 F CA -1.134 56.939 58.000 0.121 0.000 0.945 22 F CB 1.070 40.162 39.000 0.152 0.000 1.181 22 F HN 0.465 nan 8.300 nan 0.000 0.435 23 I N 5.936 126.267 120.570 -0.397 0.000 2.436 23 I HA 0.821 4.991 4.170 -0.000 0.000 0.289 23 I C -1.343 174.529 176.117 -0.409 0.000 1.010 23 I CA -0.410 60.740 61.300 -0.250 0.000 1.098 23 I CB 1.419 39.352 38.000 -0.113 0.000 1.266 23 I HN 0.673 nan 8.210 nan 0.000 0.434 24 A N 6.685 129.420 122.820 -0.143 0.000 2.355 24 A HA 0.834 5.154 4.320 -0.000 0.000 0.317 24 A C -1.470 176.212 177.584 0.164 0.000 1.094 24 A CA -0.594 51.477 52.037 0.056 0.000 0.764 24 A CB 1.656 20.715 19.000 0.097 0.000 1.230 24 A HN 0.871 nan 8.150 nan 0.000 0.448 25 V N 1.481 121.529 119.914 0.224 0.000 2.823 25 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 25 V C 0.167 176.323 176.094 0.104 0.000 1.072 25 V CA 0.268 62.643 62.300 0.125 0.000 0.937 25 V CB 2.149 34.056 31.823 0.140 0.000 1.013 25 V HN 1.441 nan 8.190 nan 0.000 0.430 26 G N 3.972 112.592 108.800 -0.300 0.000 2.461 26 G HA2 0.681 4.641 3.960 -0.000 0.000 0.323 26 G HA3 0.681 4.641 3.960 -0.000 0.000 0.323 26 G C -2.039 172.566 174.900 -0.491 0.000 1.229 26 G CA -0.399 44.251 45.100 -0.749 0.000 0.941 26 G HN 0.627 nan 8.290 nan 0.000 0.477 27 Y N 0.349 120.666 120.300 0.029 0.000 2.499 27 Y HA 0.531 5.081 4.550 -0.000 0.000 0.347 27 Y C -0.083 176.124 175.900 0.512 0.000 0.987 27 Y CA -0.787 57.548 58.100 0.391 0.000 1.044 27 Y CB 2.896 41.563 38.460 0.344 0.000 1.245 27 Y HN 0.369 nan 8.280 nan 0.000 0.461 28 V N 4.231 124.533 119.914 0.647 0.000 2.384 28 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 28 V C -0.230 176.116 176.094 0.420 0.000 1.020 28 V CA -0.756 61.778 62.300 0.390 0.000 0.850 28 V CB 0.937 32.856 31.823 0.159 0.000 0.987 28 V HN 0.978 nan 8.190 nan 0.000 0.436 29 D N 3.394 123.998 120.400 0.341 0.000 3.608 29 D HA -0.237 4.403 4.640 -0.000 0.000 0.152 29 D C 0.434 176.940 176.300 0.344 0.000 0.971 29 D CA 1.746 55.923 54.000 0.294 0.000 1.072 29 D CB -0.289 40.707 40.800 0.327 0.000 0.507 29 D HN 0.714 nan 8.370 nan 0.000 0.520 30 D N 0.669 121.294 120.400 0.375 0.000 2.491 30 D HA 0.156 4.796 4.640 -0.000 0.000 0.228 30 D C -0.317 176.436 176.300 0.756 0.000 1.183 30 D CA 0.382 54.654 54.000 0.453 0.000 0.827 30 D CB 0.147 41.069 40.800 0.202 0.000 0.989 30 D HN 0.037 nan 8.370 nan 0.000 0.494 31 T N 0.977 115.968 114.554 0.729 0.000 2.809 31 T HA 0.160 4.510 4.350 -0.000 0.000 0.296 31 T C 0.059 174.992 174.700 0.388 0.000 1.015 31 T CA -0.521 61.918 62.100 0.565 0.000 0.954 31 T CB 2.256 71.443 68.868 0.532 0.000 0.950 31 T HN -0.020 nan 8.240 nan 0.000 0.450 32 Q N 2.437 122.224 119.800 -0.021 0.000 2.352 32 Q HA 0.280 4.620 4.340 -0.000 0.000 0.260 32 Q C -0.086 175.836 176.000 -0.130 0.000 0.976 32 Q CA 0.000 55.474 55.803 -0.549 0.000 0.881 32 Q CB 0.351 28.672 28.738 -0.696 0.000 1.235 32 Q HN 0.827 nan 8.270 nan 0.000 0.419 33 F N 1.857 121.620 119.950 -0.312 0.000 2.876 33 F HA 0.458 4.984 4.527 -0.000 0.000 0.344 33 F C -0.638 175.036 175.800 -0.209 0.000 1.029 33 F CA -0.439 57.343 58.000 -0.363 0.000 1.154 33 F CB 0.560 39.220 39.000 -0.568 0.000 1.040 33 F HN 0.268 nan 8.300 nan 0.000 0.576 34 V N 2.430 121.940 119.914 -0.673 0.000 3.147 34 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 34 V C -1.475 174.505 176.094 -0.190 0.000 1.209 34 V CA -0.688 61.431 62.300 -0.302 0.000 1.023 34 V CB 2.353 34.038 31.823 -0.230 0.000 1.059 34 V HN 0.546 nan 8.190 nan 0.000 0.435 35 R N 3.431 123.923 120.500 -0.014 0.000 2.764 35 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 35 R C -2.472 173.935 176.300 0.179 0.000 1.014 35 R CA -0.540 55.587 56.100 0.044 0.000 0.904 35 R CB 1.980 32.268 30.300 -0.019 0.000 1.236 35 R HN 0.752 nan 8.270 nan 0.000 0.466 36 F N 0.962 120.922 119.950 0.017 0.000 2.596 36 F HA 0.433 4.959 4.527 -0.000 0.000 0.311 36 F C -1.842 173.970 175.800 0.019 0.000 1.116 36 F CA -0.594 57.432 58.000 0.043 0.000 0.957 36 F CB 2.251 41.308 39.000 0.096 0.000 1.250 36 F HN 0.679 nan 8.300 nan 0.000 0.444 37 D N 2.502 122.505 120.400 -0.661 0.000 2.686 37 D HA 0.195 4.835 4.640 -0.000 0.000 0.249 37 D C 0.347 176.295 176.300 -0.586 0.000 1.260 37 D CA -0.004 53.756 54.000 -0.400 0.000 0.910 37 D CB 2.047 42.714 40.800 -0.221 0.000 1.323 37 D HN 0.498 nan 8.370 nan 0.000 0.561 38 S N 2.326 117.869 115.700 -0.263 0.000 2.474 38 S HA -0.126 4.343 4.470 -0.000 0.000 0.235 38 S C 0.929 175.479 174.600 -0.084 0.000 0.997 38 S CA 0.683 58.824 58.200 -0.097 0.000 0.949 38 S CB 0.099 63.435 63.200 0.227 0.000 0.766 38 S HN 0.370 nan 8.310 nan 0.000 0.517 39 D N 1.946 122.292 120.400 -0.091 0.000 2.340 39 D HA 0.407 5.047 4.640 -0.000 0.000 0.220 39 D C 0.842 177.088 176.300 -0.090 0.000 1.039 39 D CA 0.411 54.372 54.000 -0.064 0.000 0.866 39 D CB 0.068 40.843 40.800 -0.041 0.000 0.913 39 D HN 0.599 nan 8.370 nan 0.000 0.523 40 A N 0.433 123.164 122.820 -0.148 0.000 2.466 40 A HA 0.432 4.751 4.320 -0.000 0.000 0.238 40 A C 1.712 179.238 177.584 -0.098 0.000 1.074 40 A CA 0.389 52.345 52.037 -0.135 0.000 0.774 40 A CB 0.482 19.369 19.000 -0.187 0.000 1.015 40 A HN 0.149 nan 8.150 nan 0.000 0.498 41 A N 1.347 124.123 122.820 -0.075 0.000 1.892 41 A HA 0.018 4.337 4.320 -0.000 0.000 0.218 41 A C 1.540 179.093 177.584 -0.050 0.000 1.188 41 A CA 2.212 54.217 52.037 -0.053 0.000 0.631 41 A CB -0.671 18.302 19.000 -0.045 0.000 0.822 41 A HN 1.984 nan 8.150 nan 0.000 0.447 42 S N 0.008 115.672 115.700 -0.060 0.000 2.542 42 S HA 0.559 5.029 4.470 -0.000 0.000 0.245 42 S C -3.126 171.433 174.600 -0.069 0.000 1.325 42 S CA -1.582 56.591 58.200 -0.046 0.000 1.176 42 S CB 0.916 64.099 63.200 -0.028 0.000 1.045 42 S HN 0.084 nan 8.310 nan 0.000 0.481 43 P HA 0.268 nan 4.420 nan 0.000 0.262 43 P C -0.447 176.856 177.300 0.006 0.000 1.199 43 P CA 0.148 63.114 63.100 -0.224 0.000 0.763 43 P CB 0.185 31.708 31.700 -0.295 0.000 0.790 44 R N 1.888 122.399 120.500 0.019 0.000 2.707 44 R HA 0.689 5.028 4.340 -0.000 0.000 0.272 44 R C -0.804 175.727 176.300 0.384 0.000 1.011 44 R CA -1.345 54.908 56.100 0.255 0.000 0.893 44 R CB 0.739 31.111 30.300 0.120 0.000 1.233 44 R HN 0.131 nan 8.270 nan 0.000 0.464 45 M N 2.167 122.059 119.600 0.486 0.000 2.269 45 M HA 0.334 4.814 4.480 -0.000 0.000 0.350 45 M C -0.973 175.546 176.300 0.365 0.000 1.429 45 M CA 0.501 56.074 55.300 0.454 0.000 1.063 45 M CB 0.817 33.660 32.600 0.405 0.000 1.841 45 M HN 0.793 nan 8.290 nan 0.000 0.455 46 A N 7.700 130.648 122.820 0.214 0.000 2.386 46 A HA 0.918 5.238 4.320 -0.000 0.000 0.311 46 A C -2.789 174.771 177.584 -0.040 0.000 1.068 46 A CA -1.544 50.446 52.037 -0.079 0.000 0.743 46 A CB 1.007 19.947 19.000 -0.100 0.000 1.258 46 A HN 0.641 nan 8.150 nan 0.000 0.429 47 P HA 0.268 nan 4.420 nan 0.000 0.271 47 P C -0.483 176.755 177.300 -0.104 0.000 1.216 47 P CA -0.064 63.009 63.100 -0.045 0.000 0.776 47 P CB 0.874 32.475 31.700 -0.165 0.000 0.881 48 R N 0.716 121.145 120.500 -0.118 0.000 2.549 48 R HA 0.504 4.844 4.340 -0.000 0.000 0.361 48 R C 0.010 176.193 176.300 -0.194 0.000 0.969 48 R CA -0.256 55.753 56.100 -0.153 0.000 1.158 48 R CB 0.789 30.993 30.300 -0.160 0.000 1.456 48 R HN 0.556 nan 8.270 nan 0.000 0.540 49 A N 1.254 123.894 122.820 -0.301 0.000 2.486 49 A HA 0.591 4.911 4.320 -0.000 0.000 0.300 49 A C -2.180 175.107 177.584 -0.495 0.000 1.048 49 A CA -1.183 50.576 52.037 -0.463 0.000 0.696 49 A CB 1.945 20.441 19.000 -0.841 0.000 1.278 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.137 nan 4.420 nan 0.000 0.217 50 P C 1.363 178.605 177.300 -0.096 0.000 1.150 50 P CA 1.482 64.495 63.100 -0.145 0.000 0.832 50 P CB -0.181 31.506 31.700 -0.022 0.000 0.787 51 W N -0.323 120.998 121.300 0.035 0.000 2.525 51 W HA 0.083 4.743 4.660 -0.000 0.000 0.259 51 W C 1.625 178.171 176.519 0.045 0.000 1.253 51 W CA -0.063 57.299 57.345 0.028 0.000 1.262 51 W CB -1.489 27.970 29.460 -0.000 0.000 1.122 51 W HN -0.080 nan 8.180 nan 0.000 0.607 52 I N 1.403 121.843 120.570 -0.218 0.000 3.030 52 I HA -0.140 4.029 4.170 -0.000 0.000 0.270 52 I C 2.078 178.331 176.117 0.226 0.000 1.211 52 I CA 0.853 62.135 61.300 -0.030 0.000 1.479 52 I CB 0.026 37.943 38.000 -0.137 0.000 1.105 52 I HN -0.118 nan 8.210 nan 0.000 0.447 53 E N 0.727 121.021 120.200 0.157 0.000 2.160 53 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 53 E C 1.922 178.678 176.600 0.259 0.000 0.991 53 E CA 1.481 58.001 56.400 0.200 0.000 0.810 53 E CB -0.134 29.595 29.700 0.049 0.000 0.742 53 E HN 0.695 nan 8.360 nan 0.000 0.466 54 Q N 1.065 120.985 119.800 0.200 0.000 2.364 54 Q HA -0.060 4.280 4.340 -0.000 0.000 0.207 54 Q C 0.178 176.292 176.000 0.191 0.000 0.970 54 Q CA 0.559 56.466 55.803 0.174 0.000 0.888 54 Q CB -0.024 28.796 28.738 0.136 0.000 0.951 54 Q HN 0.042 nan 8.270 nan 0.000 0.469 55 E N 1.904 122.212 120.200 0.180 0.000 2.452 55 E HA 0.121 4.471 4.350 -0.000 0.000 0.261 55 E C 0.277 177.039 176.600 0.271 0.000 0.987 55 E CA 0.667 57.082 56.400 0.025 0.000 0.926 55 E CB 0.569 29.863 29.700 -0.677 0.000 0.934 55 E HN 0.379 nan 8.360 nan 0.000 0.452 56 G N 2.882 111.816 108.800 0.223 0.000 2.616 56 G HA2 0.156 4.116 3.960 -0.000 0.000 0.268 56 G HA3 0.156 4.116 3.960 -0.000 0.000 0.268 56 G C -1.407 173.735 174.900 0.404 0.000 1.213 56 G CA -0.913 44.361 45.100 0.290 0.000 0.926 56 G HN 0.317 nan 8.290 nan 0.000 0.523 57 P HA -0.137 nan 4.420 nan 0.000 0.219 57 P C 1.414 178.877 177.300 0.272 0.000 1.146 57 P CA 1.493 64.804 63.100 0.351 0.000 0.808 57 P CB 0.107 31.938 31.700 0.219 0.000 0.779 58 E N -0.713 119.611 120.200 0.206 0.000 2.106 58 E HA -0.239 4.110 4.350 -0.000 0.000 0.192 58 E C 2.147 178.814 176.600 0.111 0.000 0.984 58 E CA 0.714 57.199 56.400 0.143 0.000 0.806 58 E CB -1.364 28.412 29.700 0.126 0.000 0.750 58 E HN 0.189 nan 8.360 nan 0.000 0.458 59 Y N 0.831 121.122 120.300 -0.015 0.000 2.053 59 Y HA -0.282 4.268 4.550 -0.000 0.000 0.277 59 Y C 1.932 177.697 175.900 -0.225 0.000 1.159 59 Y CA 2.415 60.394 58.100 -0.203 0.000 1.125 59 Y CB -0.530 37.709 38.460 -0.369 0.000 0.969 59 Y HN 0.048 nan 8.280 nan 0.000 0.492 60 W N 0.690 122.125 121.300 0.224 0.000 2.358 60 W HA -0.177 4.483 4.660 0.000 0.000 0.303 60 W C 2.254 178.782 176.519 0.015 0.000 1.208 60 W CA 1.015 58.433 57.345 0.122 0.000 1.274 60 W CB -0.498 29.072 29.460 0.182 0.000 1.138 60 W HN 0.083 nan 8.180 nan 0.000 0.515 61 D N -0.387 120.155 120.400 0.237 0.000 2.123 61 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 61 D C 2.372 178.680 176.300 0.014 0.000 0.992 61 D CA 1.890 55.961 54.000 0.118 0.000 0.833 61 D CB -1.149 39.713 40.800 0.103 0.000 0.954 61 D HN 0.228 nan 8.370 nan 0.000 0.455 62 G N 0.943 109.707 108.800 -0.059 0.000 2.418 62 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 62 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 62 G C 1.531 176.307 174.900 -0.207 0.000 1.158 62 G CA 0.480 45.496 45.100 -0.139 0.000 0.771 62 G HN 0.137 nan 8.290 nan 0.000 0.545 63 E N 0.530 120.552 120.200 -0.296 0.000 2.077 63 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 63 E C 2.751 179.262 176.600 -0.148 0.000 0.989 63 E CA 1.319 57.551 56.400 -0.280 0.000 0.800 63 E CB -0.864 28.624 29.700 -0.354 0.000 0.746 63 E HN 0.322 nan 8.360 nan 0.000 0.452 64 T N 1.271 115.808 114.554 -0.029 0.000 2.708 64 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 64 T C 1.940 176.585 174.700 -0.093 0.000 1.037 64 T CA 1.305 63.416 62.100 0.020 0.000 1.146 64 T CB -0.050 68.907 68.868 0.148 0.000 0.865 64 T HN -0.028 nan 8.240 nan 0.000 0.435 65 R N 1.731 122.183 120.500 -0.081 0.000 2.083 65 R HA -0.020 4.320 4.340 -0.000 0.000 0.237 65 R C 2.381 178.578 176.300 -0.172 0.000 1.137 65 R CA 1.165 57.205 56.100 -0.100 0.000 0.951 65 R CB -0.901 29.353 30.300 -0.077 0.000 0.851 65 R HN 0.288 nan 8.270 nan 0.000 0.434 66 N N -0.046 118.533 118.700 -0.203 0.000 2.043 66 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 66 N C 1.474 176.776 175.510 -0.346 0.000 1.037 66 N CA 1.618 54.524 53.050 -0.240 0.000 0.851 66 N CB -0.046 38.302 38.487 -0.233 0.000 1.027 66 N HN 0.087 nan 8.380 nan 0.000 0.422 67 M N 0.985 120.300 119.600 -0.474 0.000 2.159 67 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 67 M C 1.905 177.680 176.300 -0.876 0.000 1.063 67 M CA 1.226 56.030 55.300 -0.826 0.000 1.110 67 M CB -0.875 30.873 32.600 -1.420 0.000 1.374 67 M HN 0.176 nan 8.290 nan 0.000 0.411 68 K N 0.109 120.173 120.400 -0.560 0.000 2.026 68 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 68 K C 2.138 178.575 176.600 -0.271 0.000 1.048 68 K CA 1.543 57.672 56.287 -0.263 0.000 0.929 68 K CB -0.269 32.183 32.500 -0.080 0.000 0.713 68 K HN 0.302 nan 8.250 nan 0.000 0.439 69 A N 1.018 123.681 122.820 -0.262 0.000 1.902 69 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 69 A C 2.221 179.635 177.584 -0.284 0.000 1.181 69 A CA 1.799 53.703 52.037 -0.221 0.000 0.623 69 A CB -0.514 18.379 19.000 -0.178 0.000 0.818 69 A HN 0.172 nan 8.150 nan 0.000 0.443 70 S N -0.057 115.407 115.700 -0.394 0.000 2.368 70 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 70 S C 2.311 176.499 174.600 -0.687 0.000 1.030 70 S CA 1.198 59.136 58.200 -0.436 0.000 0.999 70 S CB -0.485 62.394 63.200 -0.535 0.000 0.844 70 S HN 0.804 nan 8.310 nan 0.000 0.459 71 A N 1.452 123.643 122.820 -1.049 0.000 1.908 71 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 71 A C 2.181 179.599 177.584 -0.276 0.000 1.181 71 A CA 1.288 52.818 52.037 -0.845 0.000 0.627 71 A CB -0.525 18.230 19.000 -0.408 0.000 0.818 71 A HN 0.355 nan 8.150 nan 0.000 0.445 72 Q N -0.543 119.126 119.800 -0.218 0.000 2.079 72 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 72 Q C 2.245 178.176 176.000 -0.115 0.000 0.974 72 Q CA 2.056 57.789 55.803 -0.118 0.000 0.840 72 Q CB -1.155 27.519 28.738 -0.108 0.000 0.898 72 Q HN 0.673 nan 8.270 nan 0.000 0.430 73 T N 0.496 114.948 114.554 -0.170 0.000 2.746 73 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 73 T C 1.611 176.155 174.700 -0.260 0.000 1.039 73 T CA 1.238 63.203 62.100 -0.224 0.000 1.142 73 T CB -0.357 68.335 68.868 -0.294 0.000 0.866 73 T HN 0.268 nan 8.240 nan 0.000 0.444 74 Y N 1.301 121.576 120.300 -0.042 0.000 2.373 74 Y HA 0.053 4.603 4.550 -0.000 0.000 0.293 74 Y C 2.574 178.517 175.900 0.071 0.000 1.129 74 Y CA 0.492 58.640 58.100 0.081 0.000 1.226 74 Y CB -0.225 38.374 38.460 0.231 0.000 1.000 74 Y HN 0.073 nan 8.280 nan 0.000 0.549 75 R N -0.193 120.387 120.500 0.133 0.000 2.081 75 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 75 R C 2.061 178.379 176.300 0.030 0.000 1.131 75 R CA 1.694 57.848 56.100 0.090 0.000 0.960 75 R CB -0.245 30.088 30.300 0.056 0.000 0.856 75 R HN 0.197 nan 8.270 nan 0.000 0.436 76 E N 0.898 121.083 120.200 -0.025 0.000 2.072 76 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 76 E C 1.496 178.038 176.600 -0.096 0.000 0.985 76 E CA 1.345 57.706 56.400 -0.064 0.000 0.801 76 E CB -0.134 29.513 29.700 -0.088 0.000 0.750 76 E HN 0.180 nan 8.360 nan 0.000 0.452 77 N N 0.122 118.760 118.700 -0.103 0.000 2.149 77 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 77 N C 1.826 177.263 175.510 -0.122 0.000 1.019 77 N CA 0.968 53.937 53.050 -0.135 0.000 0.857 77 N CB -0.289 38.142 38.487 -0.093 0.000 0.997 77 N HN 0.241 nan 8.380 nan 0.000 0.426 78 L N 0.772 122.000 121.223 0.009 0.000 2.046 78 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 78 L C 2.463 179.310 176.870 -0.039 0.000 1.077 78 L CA 1.121 55.990 54.840 0.050 0.000 0.747 78 L CB -0.194 41.957 42.059 0.153 0.000 0.896 78 L HN 0.134 nan 8.230 nan 0.000 0.432 79 R N -0.330 120.138 120.500 -0.052 0.000 2.081 79 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 79 R C 2.223 178.422 176.300 -0.168 0.000 1.131 79 R CA 1.186 57.240 56.100 -0.076 0.000 0.960 79 R CB -0.321 29.947 30.300 -0.055 0.000 0.856 79 R HN 0.257 nan 8.270 nan 0.000 0.436 80 I N 0.886 121.295 120.570 -0.268 0.000 2.179 80 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 80 I C 2.583 178.282 176.117 -0.697 0.000 1.088 80 I CA 1.445 62.449 61.300 -0.493 0.000 1.357 80 I CB -1.410 36.246 38.000 -0.574 0.000 1.051 80 I HN 0.160 nan 8.210 nan 0.000 0.409 81 A N 0.712 123.168 122.820 -0.605 0.000 1.908 81 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 81 A C 2.268 179.677 177.584 -0.293 0.000 1.181 81 A CA 1.362 53.022 52.037 -0.629 0.000 0.627 81 A CB -0.841 17.582 19.000 -0.961 0.000 0.818 81 A HN 0.310 nan 8.150 nan 0.000 0.445 82 L N -0.084 121.027 121.223 -0.186 0.000 2.013 82 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 82 L C 2.654 179.515 176.870 -0.014 0.000 1.073 82 L CA 2.060 56.863 54.840 -0.061 0.000 0.753 82 L CB -0.838 41.198 42.059 -0.038 0.000 0.890 82 L HN 0.398 nan 8.230 nan 0.000 0.432 83 R N -2.232 118.230 120.500 -0.063 0.000 2.081 83 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 83 R C 2.175 178.534 176.300 0.098 0.000 1.131 83 R CA 1.321 57.429 56.100 0.012 0.000 0.960 83 R CB -0.511 29.793 30.300 0.006 0.000 0.856 83 R HN 0.295 nan 8.270 nan 0.000 0.436 84 Y N -0.810 119.366 120.300 -0.207 0.000 2.352 84 Y HA -0.145 4.405 4.550 -0.000 0.000 0.292 84 Y C 1.198 176.813 175.900 -0.475 0.000 1.136 84 Y CA 0.497 58.373 58.100 -0.373 0.000 1.227 84 Y CB -0.299 37.841 38.460 -0.532 0.000 0.991 84 Y HN 0.090 nan 8.280 nan 0.000 0.545 85 Y N -0.162 120.198 120.300 0.099 0.000 2.555 85 Y HA 0.189 4.739 4.550 -0.000 0.000 0.259 85 Y C 0.330 176.266 175.900 0.061 0.000 1.179 85 Y CA -0.808 57.341 58.100 0.082 0.000 1.230 85 Y CB -0.399 38.129 38.460 0.113 0.000 1.146 85 Y HN 0.055 nan 8.280 nan 0.000 0.526 86 N N 1.116 119.897 118.700 0.136 0.000 2.727 86 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 86 N C -0.596 174.979 175.510 0.108 0.000 1.048 86 N CA 0.780 53.888 53.050 0.096 0.000 0.714 86 N CB -1.334 37.201 38.487 0.079 0.000 0.959 86 N HN 0.550 nan 8.380 nan 0.000 0.544 87 Q N -0.137 119.730 119.800 0.113 0.000 2.205 87 Q HA 0.463 4.803 4.340 -0.000 0.000 0.249 87 Q C 0.321 176.378 176.000 0.096 0.000 0.948 87 Q CA -0.533 55.337 55.803 0.113 0.000 0.895 87 Q CB 1.483 30.275 28.738 0.090 0.000 1.249 87 Q HN 0.248 nan 8.270 nan 0.000 0.458 88 S N 0.366 116.137 115.700 0.119 0.000 2.585 88 S HA -0.002 4.468 4.470 -0.000 0.000 0.273 88 S C 0.515 175.185 174.600 0.118 0.000 1.339 88 S CA -0.178 58.083 58.200 0.102 0.000 1.028 88 S CB 0.558 63.816 63.200 0.095 0.000 0.906 88 S HN 0.613 nan 8.310 nan 0.000 0.528 89 E N 2.378 122.629 120.200 0.085 0.000 2.511 89 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 89 E C 1.530 178.183 176.600 0.088 0.000 1.066 89 E CA 0.514 56.965 56.400 0.086 0.000 0.871 89 E CB -0.067 29.667 29.700 0.056 0.000 0.863 89 E HN 0.707 nan 8.360 nan 0.000 0.520 90 A N 1.111 123.981 122.820 0.084 0.000 2.178 90 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 90 A C 1.249 178.863 177.584 0.051 0.000 1.157 90 A CA 0.445 52.517 52.037 0.059 0.000 0.780 90 A CB 0.211 19.237 19.000 0.043 0.000 0.828 90 A HN 0.203 nan 8.150 nan 0.000 0.476 91 G N -0.113 108.737 108.800 0.085 0.000 2.462 91 G HA2 0.451 4.410 3.960 -0.000 0.000 0.319 91 G HA3 0.451 4.410 3.960 -0.000 0.000 0.319 91 G C -0.014 174.831 174.900 -0.092 0.000 1.171 91 G CA 0.326 45.413 45.100 -0.021 0.000 0.920 91 G HN 0.557 nan 8.290 nan 0.000 0.499 92 S N -0.060 115.479 115.700 -0.268 0.000 2.508 92 S HA 0.629 5.098 4.470 -0.000 0.000 0.284 92 S C -0.502 173.780 174.600 -0.530 0.000 1.192 92 S CA -0.749 57.314 58.200 -0.228 0.000 1.070 92 S CB 1.111 64.232 63.200 -0.131 0.000 1.004 92 S HN 0.653 nan 8.310 nan 0.000 0.493 93 H N 1.134 120.198 119.070 -0.010 0.000 2.946 93 H HA 0.585 5.141 4.556 -0.000 0.000 0.365 93 H C -0.946 174.362 175.328 -0.034 0.000 1.197 93 H CA -0.815 55.183 56.048 -0.083 0.000 1.131 93 H CB 1.747 31.488 29.762 -0.035 0.000 1.849 93 H HN 0.571 nan 8.280 nan 0.000 0.555 94 I N 2.194 122.774 120.570 0.018 0.000 2.533 94 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 94 I C -0.417 175.789 176.117 0.148 0.000 1.056 94 I CA -0.502 60.840 61.300 0.070 0.000 1.057 94 I CB 2.369 40.375 38.000 0.010 0.000 1.240 94 I HN 0.214 nan 8.210 nan 0.000 0.423 95 I N 5.410 126.126 120.570 0.244 0.000 2.377 95 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 95 I C -0.654 175.591 176.117 0.214 0.000 0.987 95 I CA -0.519 60.965 61.300 0.306 0.000 1.185 95 I CB 1.806 40.050 38.000 0.406 0.000 1.341 95 I HN 0.524 nan 8.210 nan 0.000 0.455 96 Q N 4.657 124.586 119.800 0.214 0.000 2.377 96 Q HA 0.739 5.079 4.340 -0.000 0.000 0.271 96 Q C -1.353 174.729 176.000 0.136 0.000 1.077 96 Q CA -0.690 55.197 55.803 0.141 0.000 0.820 96 Q CB 3.158 31.967 28.738 0.118 0.000 1.347 96 Q HN 0.375 nan 8.270 nan 0.000 0.444 97 V N 1.654 121.573 119.914 0.008 0.000 2.789 97 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 97 V C -0.906 175.078 176.094 -0.184 0.000 1.073 97 V CA -0.805 61.380 62.300 -0.191 0.000 0.921 97 V CB 1.979 33.620 31.823 -0.303 0.000 1.009 97 V HN 0.763 nan 8.190 nan 0.000 0.426 98 M N 5.916 125.410 119.600 -0.177 0.000 2.395 98 M HA 0.680 5.160 4.480 -0.000 0.000 0.307 98 M C -2.028 174.172 176.300 -0.167 0.000 1.091 98 M CA -0.479 54.658 55.300 -0.272 0.000 0.919 98 M CB 2.030 34.565 32.600 -0.108 0.000 1.662 98 M HN 0.904 nan 8.290 nan 0.000 0.440 99 Y N 1.483 121.617 120.300 -0.276 0.000 2.638 99 Y HA 0.918 5.468 4.550 -0.000 0.000 0.335 99 Y C -0.611 175.303 175.900 0.022 0.000 1.155 99 Y CA -0.377 57.686 58.100 -0.061 0.000 1.046 99 Y CB 1.089 39.532 38.460 -0.029 0.000 1.303 99 Y HN 0.999 nan 8.280 nan 0.000 0.460 100 G N -0.593 108.433 108.800 0.377 0.000 2.327 100 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 100 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 100 G C -1.679 173.419 174.900 0.330 0.000 1.290 100 G CA -0.469 44.830 45.100 0.331 0.000 0.857 100 G HN 1.614 nan 8.290 nan 0.000 0.520 101 c N -0.722 118.030 118.600 0.253 0.000 2.712 101 c HA 0.903 5.473 4.570 -0.000 0.000 0.308 101 c C -1.208 172.991 174.090 0.182 0.000 1.201 101 c CA -1.272 55.173 56.329 0.193 0.000 1.554 101 c CB 1.687 44.254 42.510 0.095 0.000 2.117 101 c HN 0.704 nan 8.230 nan 0.000 0.480 102 D N 1.365 121.861 120.400 0.159 0.000 2.256 102 D HA 0.644 5.284 4.640 -0.000 0.000 0.246 102 D C -0.248 176.101 176.300 0.082 0.000 1.042 102 D CA -0.063 54.015 54.000 0.131 0.000 0.841 102 D CB 2.100 42.989 40.800 0.148 0.000 1.223 102 D HN 0.901 nan 8.370 nan 0.000 0.470 103 V N -1.234 118.729 119.914 0.082 0.000 2.823 103 V HA 0.941 5.061 4.120 -0.000 0.000 0.312 103 V C 0.517 176.643 176.094 0.055 0.000 1.072 103 V CA -0.847 61.489 62.300 0.060 0.000 0.937 103 V CB 1.594 33.453 31.823 0.059 0.000 1.013 103 V HN 0.488 nan 8.190 nan 0.000 0.430 104 G N 2.120 110.939 108.800 0.032 0.000 2.621 104 G HA2 0.520 4.479 3.960 -0.000 0.000 0.271 104 G HA3 0.520 4.479 3.960 -0.000 0.000 0.271 104 G C -1.694 173.229 174.900 0.040 0.000 1.236 104 G CA -1.090 44.022 45.100 0.020 0.000 0.958 104 G HN 0.657 nan 8.290 nan 0.000 0.512 105 P HA -0.070 nan 4.420 nan 0.000 0.219 105 P C 1.129 178.450 177.300 0.034 0.000 1.146 105 P CA 1.450 64.576 63.100 0.042 0.000 0.808 105 P CB 0.173 31.883 31.700 0.015 0.000 0.779 106 D N -1.925 118.484 120.400 0.016 0.000 2.340 106 D HA 0.063 4.703 4.640 -0.000 0.000 0.220 106 D C 1.425 177.723 176.300 -0.003 0.000 1.039 106 D CA 0.615 54.617 54.000 0.003 0.000 0.866 106 D CB -0.939 39.859 40.800 -0.004 0.000 0.913 106 D HN 0.209 nan 8.370 nan 0.000 0.523 107 G N 0.564 109.369 108.800 0.010 0.000 2.179 107 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 107 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 107 G C 0.298 175.193 174.900 -0.009 0.000 0.977 107 G CA 0.044 45.143 45.100 -0.002 0.000 0.641 107 G HN 0.469 nan 8.290 nan 0.000 0.533 108 R N -0.484 120.013 120.500 -0.006 0.000 2.539 108 R HA 0.485 4.825 4.340 -0.000 0.000 0.275 108 R C 0.583 176.881 176.300 -0.004 0.000 1.077 108 R CA -0.831 55.263 56.100 -0.011 0.000 1.097 108 R CB 0.731 31.024 30.300 -0.012 0.000 1.018 108 R HN 0.228 nan 8.270 nan 0.000 0.483 109 L N 3.429 124.647 121.223 -0.010 0.000 2.584 109 L HA -0.083 4.257 4.340 -0.000 0.000 0.272 109 L C 0.520 177.386 176.870 -0.006 0.000 1.195 109 L CA 0.898 55.734 54.840 -0.007 0.000 0.920 109 L CB 0.245 42.293 42.059 -0.018 0.000 1.173 109 L HN 0.677 nan 8.230 nan 0.000 0.489 110 L N 4.874 126.100 121.223 0.004 0.000 2.221 110 L HA 0.217 4.557 4.340 -0.000 0.000 0.202 110 L C 0.743 177.601 176.870 -0.020 0.000 1.074 110 L CA 0.433 55.272 54.840 -0.001 0.000 0.795 110 L CB -0.140 41.928 42.059 0.013 0.000 0.960 110 L HN 0.821 nan 8.230 nan 0.000 0.458 111 R N -1.411 119.075 120.500 -0.024 0.000 2.753 111 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 111 R C -1.046 175.179 176.300 -0.126 0.000 1.034 111 R CA -0.576 55.465 56.100 -0.098 0.000 0.869 111 R CB 0.595 30.803 30.300 -0.153 0.000 1.264 111 R HN -0.114 nan 8.270 nan 0.000 0.481 112 G N 0.444 109.124 108.800 -0.200 0.000 2.489 112 G HA2 0.670 4.630 3.960 -0.000 0.000 0.327 112 G HA3 0.670 4.630 3.960 -0.000 0.000 0.327 112 G C -1.241 173.468 174.900 -0.319 0.000 1.189 112 G CA -0.569 44.458 45.100 -0.122 0.000 0.962 112 G HN 0.550 nan 8.290 nan 0.000 0.486 113 H N 0.011 119.140 119.070 0.097 0.000 2.894 113 H HA 0.413 4.969 4.556 -0.000 0.000 0.367 113 H C -1.183 174.240 175.328 0.158 0.000 1.144 113 H CA -0.646 55.464 56.048 0.103 0.000 1.180 113 H CB 2.621 32.431 29.762 0.080 0.000 1.758 113 H HN 0.611 nan 8.280 nan 0.000 0.541 114 N N 2.357 121.225 118.700 0.281 0.000 2.655 114 N HA 0.078 4.818 4.740 -0.000 0.000 0.277 114 N C -1.636 174.075 175.510 0.335 0.000 1.177 114 N CA -0.161 53.062 53.050 0.288 0.000 0.882 114 N CB 1.777 40.438 38.487 0.290 0.000 1.481 114 N HN 0.587 nan 8.380 nan 0.000 0.547 115 Q N 2.182 122.110 119.800 0.213 0.000 2.397 115 Q HA 0.420 4.760 4.340 -0.000 0.000 0.275 115 Q C -1.685 174.407 176.000 0.154 0.000 1.090 115 Q CA -0.662 55.318 55.803 0.295 0.000 0.809 115 Q CB 2.583 31.464 28.738 0.239 0.000 1.362 115 Q HN 0.475 nan 8.270 nan 0.000 0.431 116 Y N -0.303 120.229 120.300 0.387 0.000 2.499 116 Y HA 0.753 5.302 4.550 -0.000 0.000 0.347 116 Y C -0.366 175.756 175.900 0.371 0.000 0.987 116 Y CA -0.815 57.522 58.100 0.394 0.000 1.044 116 Y CB 2.303 41.069 38.460 0.509 0.000 1.245 116 Y HN 0.688 nan 8.280 nan 0.000 0.461 117 A N 1.710 124.808 122.820 0.463 0.000 2.454 117 A HA 0.730 5.050 4.320 -0.000 0.000 0.302 117 A C -2.447 175.357 177.584 0.367 0.000 1.079 117 A CA -0.715 51.548 52.037 0.377 0.000 0.731 117 A CB 1.285 20.430 19.000 0.241 0.000 1.299 117 A HN 0.646 nan 8.150 nan 0.000 0.413 118 Y N 1.081 121.480 120.300 0.166 0.000 2.338 118 Y HA 0.439 4.988 4.550 -0.000 0.000 0.333 118 Y C -0.270 175.657 175.900 0.045 0.000 0.968 118 Y CA -0.884 57.250 58.100 0.057 0.000 1.123 118 Y CB 1.196 39.638 38.460 -0.031 0.000 1.165 118 Y HN 0.886 nan 8.280 nan 0.000 0.452 119 D N 4.470 124.635 120.400 -0.392 0.000 2.751 119 D HA -0.189 4.450 4.640 -0.000 0.000 0.233 119 D C 1.177 177.408 176.300 -0.114 0.000 1.149 119 D CA 2.019 55.828 54.000 -0.318 0.000 0.682 119 D CB -1.162 39.358 40.800 -0.468 0.000 1.068 119 D HN 1.275 nan 8.370 nan 0.000 0.429 120 G N -0.834 107.951 108.800 -0.025 0.000 2.179 120 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 120 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 120 G C 0.282 175.213 174.900 0.051 0.000 0.977 120 G CA 0.652 45.761 45.100 0.015 0.000 0.641 120 G HN 0.548 nan 8.290 nan 0.000 0.533 121 K N 1.146 121.595 120.400 0.081 0.000 2.259 121 K HA 0.346 4.666 4.320 -0.000 0.000 0.252 121 K C -0.493 176.227 176.600 0.201 0.000 0.936 121 K CA -0.741 55.616 56.287 0.116 0.000 0.810 121 K CB 0.878 33.432 32.500 0.091 0.000 1.143 121 K HN 0.144 nan 8.250 nan 0.000 0.427 122 D N 3.000 123.516 120.400 0.193 0.000 2.525 122 D HA -0.119 4.521 4.640 -0.000 0.000 0.235 122 D C 0.087 176.582 176.300 0.325 0.000 1.137 122 D CA 0.877 55.026 54.000 0.248 0.000 0.868 122 D CB 0.636 41.550 40.800 0.190 0.000 1.180 122 D HN 0.531 nan 8.370 nan 0.000 0.465 123 Y N 2.805 123.251 120.300 0.243 0.000 2.808 123 Y HA 0.357 4.907 4.550 -0.000 0.000 0.244 123 Y C 0.127 176.135 175.900 0.181 0.000 1.033 123 Y CA 0.091 58.331 58.100 0.233 0.000 1.415 123 Y CB 0.697 39.322 38.460 0.276 0.000 1.420 123 Y HN 0.401 nan 8.280 nan 0.000 0.484 124 I N 0.755 121.494 120.570 0.283 0.000 2.802 124 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 124 I C -1.824 174.601 176.117 0.514 0.000 1.176 124 I CA -1.090 60.329 61.300 0.198 0.000 1.025 124 I CB 2.109 40.043 38.000 -0.111 0.000 1.243 124 I HN 0.200 nan 8.210 nan 0.000 0.424 125 A N 6.170 129.299 122.820 0.515 0.000 2.422 125 A HA 0.629 4.948 4.320 -0.000 0.000 0.302 125 A C -1.552 176.368 177.584 0.560 0.000 1.041 125 A CA -0.534 51.825 52.037 0.537 0.000 0.708 125 A CB 1.578 20.778 19.000 0.333 0.000 1.257 125 A HN 0.634 nan 8.150 nan 0.000 0.414 126 L N 2.346 123.823 121.223 0.425 0.000 2.462 126 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 126 L C 0.156 176.983 176.870 -0.071 0.000 1.166 126 L CA 0.171 54.925 54.840 -0.143 0.000 0.880 126 L CB -0.129 41.779 42.059 -0.252 0.000 1.142 126 L HN 0.712 nan 8.230 nan 0.000 0.473 127 N N 3.231 121.837 118.700 -0.156 0.000 2.399 127 N HA -0.026 4.714 4.740 -0.000 0.000 0.250 127 N C 0.776 176.220 175.510 -0.109 0.000 1.272 127 N CA -0.102 52.900 53.050 -0.081 0.000 0.928 127 N CB 0.419 38.864 38.487 -0.070 0.000 1.158 127 N HN 0.699 nan 8.380 nan 0.000 0.463 128 E N 0.209 120.363 120.200 -0.078 0.000 2.209 128 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 128 E C 0.327 176.868 176.600 -0.100 0.000 0.993 128 E CA 1.212 57.554 56.400 -0.098 0.000 0.819 128 E CB 0.062 29.719 29.700 -0.072 0.000 0.745 128 E HN 0.559 nan 8.360 nan 0.000 0.477 129 D N 0.284 120.628 120.400 -0.094 0.000 2.350 129 D HA -0.200 4.439 4.640 -0.000 0.000 0.216 129 D C 1.040 177.272 176.300 -0.113 0.000 0.968 129 D CA 0.512 54.458 54.000 -0.090 0.000 0.894 129 D CB -0.488 40.266 40.800 -0.077 0.000 0.909 129 D HN 0.386 nan 8.370 nan 0.000 0.520 130 L N -0.831 120.300 121.223 -0.153 0.000 3.839 130 L HA -0.262 4.078 4.340 -0.000 0.000 0.416 130 L C 0.505 177.254 176.870 -0.202 0.000 1.195 130 L CA 0.588 55.321 54.840 -0.178 0.000 0.946 130 L CB -2.424 39.570 42.059 -0.109 0.000 1.891 130 L HN 0.094 nan 8.230 nan 0.000 0.963 131 S N -2.625 112.931 115.700 -0.240 0.000 2.692 131 S HA 0.152 4.622 4.470 -0.000 0.000 0.269 131 S C 0.467 174.919 174.600 -0.248 0.000 1.080 131 S CA 0.349 58.436 58.200 -0.189 0.000 1.058 131 S CB 1.071 64.212 63.200 -0.097 0.000 0.982 131 S HN 0.626 nan 8.310 nan 0.000 0.534 132 S N -0.068 115.443 115.700 -0.315 0.000 2.671 132 S HA 0.816 5.286 4.470 -0.000 0.000 0.299 132 S C -1.760 172.609 174.600 -0.386 0.000 1.116 132 S CA -0.834 57.225 58.200 -0.236 0.000 0.912 132 S CB 1.264 64.431 63.200 -0.055 0.000 1.130 132 S HN 0.371 nan 8.310 nan 0.000 0.501 133 W N 0.011 121.361 121.300 0.084 0.000 2.781 133 W HA 0.613 5.273 4.660 -0.000 0.000 0.345 133 W C -0.577 175.977 176.519 0.060 0.000 1.085 133 W CA -0.596 56.810 57.345 0.101 0.000 1.198 133 W CB 2.149 31.682 29.460 0.121 0.000 1.423 133 W HN 0.580 nan 8.180 nan 0.000 0.532 134 T N 2.335 117.086 114.554 0.329 0.000 2.809 134 T HA 0.617 4.967 4.350 -0.000 0.000 0.296 134 T C -0.332 174.459 174.700 0.151 0.000 1.015 134 T CA -0.464 61.748 62.100 0.188 0.000 0.954 134 T CB 0.696 69.649 68.868 0.141 0.000 0.950 134 T HN 0.490 nan 8.240 nan 0.000 0.450 135 A N 2.155 125.005 122.820 0.050 0.000 2.309 135 A HA 0.754 5.074 4.320 -0.000 0.000 0.298 135 A C 1.325 178.876 177.584 -0.056 0.000 1.165 135 A CA -0.539 51.449 52.037 -0.080 0.000 0.821 135 A CB 0.499 19.394 19.000 -0.176 0.000 1.102 135 A HN 0.950 nan 8.150 nan 0.000 0.500 136 A N 1.841 124.618 122.820 -0.072 0.000 2.067 136 A HA 0.361 4.681 4.320 -0.000 0.000 0.217 136 A C 0.547 178.137 177.584 0.011 0.000 1.156 136 A CA 1.556 53.599 52.037 0.009 0.000 0.683 136 A CB -0.347 18.699 19.000 0.076 0.000 0.808 136 A HN 1.004 nan 8.150 nan 0.000 0.455 137 D N -4.955 115.419 120.400 -0.042 0.000 2.713 137 D HA 0.171 4.811 4.640 -0.000 0.000 0.306 137 D C 0.498 176.742 176.300 -0.093 0.000 1.299 137 D CA 0.279 54.275 54.000 -0.007 0.000 0.823 137 D CB -0.191 40.681 40.800 0.119 0.000 1.353 137 D HN -0.037 nan 8.370 nan 0.000 0.447 138 T N -3.025 111.481 114.554 -0.081 0.000 2.962 138 T HA 0.101 4.451 4.350 -0.000 0.000 0.270 138 T C 1.817 176.356 174.700 -0.268 0.000 1.088 138 T CA 1.292 63.300 62.100 -0.154 0.000 1.127 138 T CB -0.500 68.294 68.868 -0.123 0.000 0.883 138 T HN 0.594 nan 8.240 nan 0.000 0.493 139 A N 2.071 124.716 122.820 -0.291 0.000 1.855 139 A HA 0.388 4.708 4.320 -0.000 0.000 0.215 139 A C 2.844 180.199 177.584 -0.381 0.000 1.191 139 A CA 1.642 53.418 52.037 -0.435 0.000 0.613 139 A CB -1.459 17.154 19.000 -0.645 0.000 0.829 139 A HN 0.719 nan 8.150 nan 0.000 0.442 140 A N -0.716 121.816 122.820 -0.480 0.000 2.024 140 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 140 A C 2.051 179.299 177.584 -0.559 0.000 1.164 140 A CA 1.679 53.191 52.037 -0.876 0.000 0.643 140 A CB -0.584 17.718 19.000 -1.163 0.000 0.806 140 A HN 0.682 nan 8.150 nan 0.000 0.451 141 Q N -0.585 118.982 119.800 -0.389 0.000 2.181 141 Q HA -0.151 4.188 4.340 -0.000 0.000 0.205 141 Q C 1.868 177.663 176.000 -0.341 0.000 0.980 141 Q CA 1.267 56.887 55.803 -0.304 0.000 0.862 141 Q CB -0.282 28.326 28.738 -0.218 0.000 0.905 141 Q HN 0.629 nan 8.270 nan 0.000 0.429 142 I N 0.358 120.676 120.570 -0.421 0.000 2.179 142 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 142 I C 2.150 178.033 176.117 -0.389 0.000 1.088 142 I CA 1.517 62.553 61.300 -0.441 0.000 1.357 142 I CB -1.566 35.984 38.000 -0.751 0.000 1.051 142 I HN 0.196 nan 8.210 nan 0.000 0.409 143 T N 0.541 114.835 114.554 -0.434 0.000 2.684 143 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 143 T C 1.877 176.029 174.700 -0.913 0.000 1.036 143 T CA 1.742 63.414 62.100 -0.712 0.000 1.148 143 T CB -0.298 68.066 68.868 -0.840 0.000 0.863 143 T HN 0.380 nan 8.240 nan 0.000 0.436 144 Q N 0.761 120.137 119.800 -0.706 0.000 2.077 144 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 144 Q C 2.480 178.304 176.000 -0.293 0.000 0.989 144 Q CA 1.579 57.067 55.803 -0.524 0.000 0.853 144 Q CB -0.064 28.502 28.738 -0.285 0.000 0.907 144 Q HN 0.448 nan 8.270 nan 0.000 0.418 145 R N 0.014 120.373 120.500 -0.235 0.000 2.083 145 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 145 R C 2.432 178.683 176.300 -0.083 0.000 1.137 145 R CA 1.814 57.839 56.100 -0.125 0.000 0.951 145 R CB -0.115 30.106 30.300 -0.131 0.000 0.851 145 R HN 0.223 nan 8.270 nan 0.000 0.434 146 K N -0.658 119.662 120.400 -0.133 0.000 2.057 146 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 146 K C 1.824 178.511 176.600 0.145 0.000 1.049 146 K CA 1.225 57.500 56.287 -0.021 0.000 0.931 146 K CB -0.056 32.414 32.500 -0.051 0.000 0.714 146 K HN 0.244 nan 8.250 nan 0.000 0.440 147 W N 1.658 122.837 121.300 -0.201 0.000 2.476 147 W HA -0.004 4.656 4.660 -0.000 0.000 0.281 147 W C 1.704 178.214 176.519 -0.015 0.000 1.230 147 W CA 0.308 57.532 57.345 -0.202 0.000 1.287 147 W CB -0.611 28.510 29.460 -0.564 0.000 1.108 147 W HN 0.197 nan 8.180 nan 0.000 0.567 148 E N 0.137 120.465 120.200 0.213 0.000 2.072 148 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 148 E C 2.364 179.053 176.600 0.150 0.000 0.985 148 E CA 1.439 57.975 56.400 0.227 0.000 0.801 148 E CB -0.340 29.461 29.700 0.168 0.000 0.750 148 E HN 0.088 nan 8.360 nan 0.000 0.452 149 A N 1.214 124.096 122.820 0.103 0.000 1.902 149 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 149 A C 2.238 179.868 177.584 0.077 0.000 1.181 149 A CA 1.711 53.792 52.037 0.072 0.000 0.623 149 A CB -0.408 18.619 19.000 0.045 0.000 0.818 149 A HN 0.276 nan 8.150 nan 0.000 0.443 150 A N -1.775 121.104 122.820 0.098 0.000 2.275 150 A HA 0.295 4.615 4.320 -0.000 0.000 0.212 150 A C 0.848 178.473 177.584 0.068 0.000 1.201 150 A CA 0.132 52.211 52.037 0.070 0.000 0.843 150 A CB -0.117 18.919 19.000 0.061 0.000 0.873 150 A HN 0.369 nan 8.150 nan 0.000 0.492 151 R N -1.260 119.307 120.500 0.111 0.000 3.333 151 R HA -0.154 4.186 4.340 -0.000 0.000 0.256 151 R C 0.773 177.138 176.300 0.109 0.000 1.010 151 R CA 0.784 56.954 56.100 0.116 0.000 0.680 151 R CB -2.866 27.476 30.300 0.069 0.000 1.102 151 R HN 0.361 nan 8.270 nan 0.000 0.440 152 V N -0.064 119.936 119.914 0.145 0.000 2.407 152 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 152 V C 2.637 178.851 176.094 0.200 0.000 1.055 152 V CA 2.331 64.672 62.300 0.068 0.000 1.049 152 V CB -0.423 31.273 31.823 -0.212 0.000 0.662 152 V HN 0.652 nan 8.190 nan 0.000 0.455 153 A N -0.052 122.986 122.820 0.363 0.000 1.908 153 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 153 A C 2.103 179.697 177.584 0.017 0.000 1.181 153 A CA 2.082 54.179 52.037 0.099 0.000 0.627 153 A CB -0.503 18.415 19.000 -0.137 0.000 0.818 153 A HN 0.577 nan 8.150 nan 0.000 0.445 154 E N -0.096 120.129 120.200 0.043 0.000 2.118 154 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 154 E C 2.248 178.860 176.600 0.020 0.000 0.992 154 E CA 1.607 58.019 56.400 0.020 0.000 0.804 154 E CB -0.219 29.497 29.700 0.027 0.000 0.741 154 E HN 0.768 nan 8.360 nan 0.000 0.458 155 Q N -0.266 119.546 119.800 0.020 0.000 2.046 155 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 155 Q C 2.028 178.043 176.000 0.024 0.000 0.975 155 Q CA 0.919 56.726 55.803 0.007 0.000 0.836 155 Q CB -0.112 28.607 28.738 -0.031 0.000 0.896 155 Q HN 0.188 nan 8.270 nan 0.000 0.428 156 L N 0.776 122.010 121.223 0.019 0.000 2.012 156 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 156 L C 2.428 179.348 176.870 0.083 0.000 1.073 156 L CA 1.801 56.670 54.840 0.049 0.000 0.748 156 L CB -0.819 41.261 42.059 0.035 0.000 0.891 156 L HN 0.173 nan 8.230 nan 0.000 0.431 157 R N -0.483 120.032 120.500 0.024 0.000 2.103 157 R HA -0.222 4.117 4.340 -0.000 0.000 0.242 157 R C 2.182 178.500 176.300 0.031 0.000 1.142 157 R CA 1.643 57.749 56.100 0.009 0.000 0.960 157 R CB -0.275 30.013 30.300 -0.021 0.000 0.858 157 R HN 0.367 nan 8.270 nan 0.000 0.439 158 A N -0.026 122.821 122.820 0.046 0.000 1.902 158 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 158 A C 2.018 179.650 177.584 0.081 0.000 1.181 158 A CA 1.407 53.474 52.037 0.050 0.000 0.623 158 A CB -0.868 18.161 19.000 0.048 0.000 0.818 158 A HN 0.649 nan 8.150 nan 0.000 0.443 159 Y N 0.548 120.847 120.300 -0.002 0.000 2.163 159 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 159 Y C 1.905 177.836 175.900 0.050 0.000 1.136 159 Y CA 1.901 60.011 58.100 0.016 0.000 1.147 159 Y CB -0.359 38.086 38.460 -0.026 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.025 121.227 121.223 -0.037 0.000 2.141 160 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 160 L C 2.139 178.942 176.870 -0.112 0.000 1.094 160 L CA 1.678 56.455 54.840 -0.106 0.000 0.763 160 L CB -0.458 41.630 42.059 0.049 0.000 0.908 160 L HN 0.275 nan 8.230 nan 0.000 0.437 161 E N -0.497 119.663 120.200 -0.067 0.000 2.371 161 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 161 E C 1.662 178.228 176.600 -0.057 0.000 1.012 161 E CA 0.528 56.898 56.400 -0.051 0.000 0.860 161 E CB 0.199 29.881 29.700 -0.029 0.000 0.811 161 E HN 0.532 nan 8.360 nan 0.000 0.502 162 G N 0.675 109.432 108.800 -0.073 0.000 2.727 162 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 162 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 162 G C 1.164 176.036 174.900 -0.047 0.000 2.076 162 G CA -0.378 44.699 45.100 -0.040 0.000 0.744 162 G HN -0.023 nan 8.290 nan 0.000 0.775 163 L N 0.249 121.466 121.223 -0.009 0.000 2.081 163 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 163 L C 2.990 179.880 176.870 0.034 0.000 1.080 163 L CA 1.185 56.104 54.840 0.131 0.000 0.754 163 L CB -0.471 41.739 42.059 0.251 0.000 0.893 163 L HN 0.482 nan 8.230 nan 0.000 0.433 164 c N -0.610 117.738 118.600 -0.420 0.000 2.413 164 c HA -0.146 4.424 4.570 -0.000 0.000 0.277 164 c C 2.781 176.845 174.090 -0.043 0.000 1.228 164 c CA 1.044 57.173 56.329 -0.334 0.000 1.731 164 c CB -0.449 41.719 42.510 -0.570 0.000 2.042 164 c HN 0.372 nan 8.230 nan 0.000 0.468 165 V N 0.539 120.408 119.914 -0.075 0.000 2.427 165 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 165 V C 2.346 178.401 176.094 -0.065 0.000 1.051 165 V CA 2.295 64.569 62.300 -0.043 0.000 1.048 165 V CB -0.750 31.044 31.823 -0.048 0.000 0.666 165 V HN 0.603 nan 8.190 nan 0.000 0.456 166 E N -1.130 119.028 120.200 -0.069 0.000 2.072 166 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 166 E C 2.031 178.440 176.600 -0.319 0.000 0.985 166 E CA 1.581 57.877 56.400 -0.174 0.000 0.801 166 E CB -0.194 29.408 29.700 -0.165 0.000 0.750 166 E HN 0.694 nan 8.360 nan 0.000 0.452 167 W N 0.645 121.810 121.300 -0.226 0.000 2.418 167 W HA -0.067 4.593 4.660 -0.000 0.000 0.292 167 W C 2.116 178.208 176.519 -0.712 0.000 1.213 167 W CA 0.194 57.262 57.345 -0.462 0.000 1.283 167 W CB -0.426 28.870 29.460 -0.274 0.000 1.119 167 W HN 0.113 nan 8.180 nan 0.000 0.542 168 L N 1.267 122.412 121.223 -0.130 0.000 2.012 168 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 168 L C 2.278 179.040 176.870 -0.180 0.000 1.073 168 L CA 1.941 56.739 54.840 -0.070 0.000 0.748 168 L CB -0.883 41.205 42.059 0.048 0.000 0.891 168 L HN -0.048 nan 8.230 nan 0.000 0.431 169 R N -0.830 119.551 120.500 -0.198 0.000 2.081 169 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 169 R C 2.450 178.594 176.300 -0.259 0.000 1.131 169 R CA 1.627 57.603 56.100 -0.207 0.000 0.960 169 R CB -0.528 29.666 30.300 -0.177 0.000 0.856 169 R HN 0.418 nan 8.270 nan 0.000 0.436 170 R N 0.291 120.577 120.500 -0.358 0.000 2.080 170 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 170 R C 1.927 178.105 176.300 -0.202 0.000 1.137 170 R CA 1.720 57.609 56.100 -0.351 0.000 0.943 170 R CB -0.277 29.679 30.300 -0.574 0.000 0.846 170 R HN 0.190 nan 8.270 nan 0.000 0.431 171 Y N 0.962 121.148 120.300 -0.191 0.000 2.165 171 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 171 Y C 2.230 177.756 175.900 -0.623 0.000 1.155 171 Y CA 0.904 58.778 58.100 -0.376 0.000 1.164 171 Y CB -0.761 37.440 38.460 -0.431 0.000 0.978 171 Y HN 0.075 nan 8.280 nan 0.000 0.513 172 L N -0.404 120.621 121.223 -0.331 0.000 2.083 172 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 172 L C 2.488 179.163 176.870 -0.326 0.000 1.083 172 L CA 1.727 56.320 54.840 -0.412 0.000 0.752 172 L CB -0.383 41.430 42.059 -0.409 0.000 0.899 172 L HN 0.139 nan 8.230 nan 0.000 0.433 173 E N 0.700 120.757 120.200 -0.239 0.000 2.046 173 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 173 E C 1.789 178.304 176.600 -0.142 0.000 0.982 173 E CA 1.626 57.925 56.400 -0.169 0.000 0.800 173 E CB -0.156 29.461 29.700 -0.138 0.000 0.756 173 E HN 0.422 nan 8.360 nan 0.000 0.449 174 N N -0.820 117.809 118.700 -0.118 0.000 2.223 174 N HA -0.090 4.649 4.740 -0.000 0.000 0.185 174 N C 1.168 176.646 175.510 -0.053 0.000 1.016 174 N CA 0.900 53.938 53.050 -0.020 0.000 0.863 174 N CB -0.105 38.452 38.487 0.118 0.000 0.983 174 N HN 0.233 nan 8.380 nan 0.000 0.429 175 G N 1.112 109.705 108.800 -0.346 0.000 3.523 175 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.270 175 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.270 175 G C 1.056 175.745 174.900 -0.350 0.000 1.134 175 G CA -0.390 44.378 45.100 -0.552 0.000 0.825 175 G HN 0.301 nan 8.290 nan 0.000 0.534 176 K N 0.539 120.810 120.400 -0.215 0.000 2.152 176 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 176 K C 1.521 178.071 176.600 -0.083 0.000 1.048 176 K CA 1.341 57.537 56.287 -0.151 0.000 0.933 176 K CB -0.128 32.308 32.500 -0.107 0.000 0.721 176 K HN 0.322 nan 8.250 nan 0.000 0.447 177 E N 0.595 120.763 120.200 -0.052 0.000 2.204 177 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 177 E C 1.675 178.266 176.600 -0.015 0.000 0.990 177 E CA 1.865 58.256 56.400 -0.015 0.000 0.821 177 E CB 0.014 29.720 29.700 0.009 0.000 0.750 177 E HN 0.742 nan 8.360 nan 0.000 0.477 178 T N -2.022 112.508 114.554 -0.041 0.000 3.138 178 T HA 0.115 4.465 4.350 -0.000 0.000 0.245 178 T C 1.957 176.611 174.700 -0.077 0.000 0.982 178 T CA -0.337 61.727 62.100 -0.060 0.000 1.134 178 T CB -0.463 68.392 68.868 -0.022 0.000 1.032 178 T HN -0.022 nan 8.240 nan 0.000 0.442 179 L N 0.940 122.096 121.223 -0.112 0.000 2.191 179 L HA 0.028 4.368 4.340 -0.000 0.000 0.212 179 L C 2.224 179.149 176.870 0.091 0.000 1.103 179 L CA 1.313 56.127 54.840 -0.043 0.000 0.769 179 L CB -0.605 41.281 42.059 -0.289 0.000 0.908 179 L HN 0.373 nan 8.230 nan 0.000 0.438 180 Q N -0.316 119.501 119.800 0.028 0.000 2.189 180 Q HA 0.181 4.521 4.340 -0.000 0.000 0.221 180 Q C 0.072 176.141 176.000 0.116 0.000 0.848 180 Q CA -0.099 55.765 55.803 0.101 0.000 1.007 180 Q CB 0.724 29.468 28.738 0.011 0.000 1.116 180 Q HN 0.228 nan 8.270 nan 0.000 0.481 181 R N 0.899 121.479 120.500 0.134 0.000 2.409 181 R HA 0.567 4.907 4.340 -0.000 0.000 0.313 181 R C -1.299 175.150 176.300 0.249 0.000 0.953 181 R CA -0.241 55.943 56.100 0.140 0.000 0.849 181 R CB 1.209 31.557 30.300 0.080 0.000 1.171 181 R HN 0.088 nan 8.270 nan 0.000 0.458 182 A N 3.880 126.852 122.820 0.254 0.000 2.328 182 A HA 0.293 4.613 4.320 -0.000 0.000 0.284 182 A C -0.842 176.932 177.584 0.317 0.000 1.160 182 A CA -0.537 51.709 52.037 0.348 0.000 0.818 182 A CB 0.604 19.760 19.000 0.260 0.000 1.087 182 A HN 0.708 nan 8.150 nan 0.000 0.504 183 D N 4.318 124.952 120.400 0.391 0.000 2.349 183 D HA 0.390 5.030 4.640 -0.000 0.000 0.232 183 D C -2.464 173.983 176.300 0.244 0.000 1.071 183 D CA -1.016 53.147 54.000 0.272 0.000 0.832 183 D CB 1.601 42.549 40.800 0.247 0.000 1.086 183 D HN 0.322 nan 8.370 nan 0.000 0.504 184 P HA 0.187 nan 4.420 nan 0.000 0.274 184 P C -2.602 174.705 177.300 0.013 0.000 1.237 184 P CA -1.336 61.805 63.100 0.067 0.000 0.793 184 P CB 0.091 31.851 31.700 0.100 0.000 0.977 185 P HA 0.204 nan 4.420 nan 0.000 0.275 185 P C -0.640 176.716 177.300 0.093 0.000 1.227 185 P CA -0.046 63.083 63.100 0.049 0.000 0.781 185 P CB 0.463 32.063 31.700 -0.167 0.000 0.906 186 K N 1.455 121.952 120.400 0.162 0.000 2.276 186 K HA 0.421 4.740 4.320 -0.000 0.000 0.285 186 K C 0.422 177.149 176.600 0.211 0.000 1.062 186 K CA -0.120 56.257 56.287 0.151 0.000 0.918 186 K CB 0.378 32.959 32.500 0.135 0.000 1.055 186 K HN 0.472 nan 8.250 nan 0.000 0.477 187 T N 0.554 115.220 114.554 0.188 0.000 2.887 187 T HA 0.606 4.955 4.350 -0.000 0.000 0.288 187 T C -0.710 174.172 174.700 0.304 0.000 1.021 187 T CA -0.934 61.297 62.100 0.219 0.000 1.000 187 T CB 1.250 70.176 68.868 0.097 0.000 1.034 187 T HN 0.779 nan 8.240 nan 0.000 0.467 188 H N -0.752 118.433 119.070 0.192 0.000 3.003 188 H HA 0.595 5.151 4.556 -0.000 0.000 0.327 188 H C -2.212 173.303 175.328 0.312 0.000 1.353 188 H CA -0.925 55.239 56.048 0.194 0.000 1.142 188 H CB 0.968 30.812 29.762 0.136 0.000 1.864 188 H HN 0.574 nan 8.280 nan 0.000 0.529 189 V N 2.109 122.195 119.914 0.287 0.000 2.495 189 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 189 V C 0.448 176.789 176.094 0.411 0.000 1.031 189 V CA -0.164 62.338 62.300 0.336 0.000 0.871 189 V CB 1.533 33.622 31.823 0.444 0.000 0.988 189 V HN 1.025 nan 8.190 nan 0.000 0.432 190 T N 0.484 115.230 114.554 0.321 0.000 2.940 190 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 190 T C -0.729 173.853 174.700 -0.196 0.000 1.033 190 T CA -0.639 61.555 62.100 0.158 0.000 1.033 190 T CB 1.887 70.881 68.868 0.210 0.000 1.079 190 T HN 0.740 nan 8.240 nan 0.000 0.496 191 H N 0.886 119.562 119.070 -0.657 0.000 2.609 191 H HA 0.364 4.919 4.556 -0.000 0.000 0.344 191 H C -1.487 173.340 175.328 -0.834 0.000 1.040 191 H CA -0.503 55.008 56.048 -0.894 0.000 1.216 191 H CB 1.071 29.875 29.762 -1.597 0.000 1.529 191 H HN 0.887 nan 8.280 nan 0.000 0.519 192 H N 5.323 124.044 119.070 -0.582 0.000 2.991 192 H HA 0.279 4.835 4.556 -0.000 0.000 0.304 192 H C -2.493 172.575 175.328 -0.433 0.000 1.040 192 H CA -1.710 54.130 56.048 -0.346 0.000 1.410 192 H CB 1.338 30.954 29.762 -0.242 0.000 1.529 192 H HN 0.475 nan 8.280 nan 0.000 0.509 193 P HA -0.038 nan 4.420 nan 0.000 0.265 193 P C 0.817 178.056 177.300 -0.102 0.000 1.193 193 P CA 0.227 63.230 63.100 -0.163 0.000 0.765 193 P CB 0.886 32.572 31.700 -0.022 0.000 0.823 194 I N 0.385 120.892 120.570 -0.105 0.000 3.616 194 I HA 0.201 4.371 4.170 -0.000 0.000 0.296 194 I C 0.342 176.438 176.117 -0.035 0.000 1.226 194 I CA 0.302 61.559 61.300 -0.072 0.000 1.394 194 I CB 0.304 38.249 38.000 -0.092 0.000 1.171 194 I HN 0.330 nan 8.210 nan 0.000 0.442 195 S N -0.360 115.331 115.700 -0.016 0.000 2.727 195 S HA 0.336 4.806 4.470 -0.000 0.000 0.278 195 S C -0.369 174.274 174.600 0.072 0.000 1.186 195 S CA -0.434 57.783 58.200 0.029 0.000 0.836 195 S CB 1.201 64.417 63.200 0.027 0.000 1.186 195 S HN 0.078 nan 8.310 nan 0.000 0.499 196 D N 0.102 120.594 120.400 0.153 0.000 2.350 196 D HA 0.078 4.718 4.640 -0.000 0.000 0.216 196 D C 0.841 177.174 176.300 0.055 0.000 0.968 196 D CA 1.420 55.503 54.000 0.139 0.000 0.894 196 D CB -0.207 40.715 40.800 0.202 0.000 0.909 196 D HN 0.637 nan 8.370 nan 0.000 0.520 197 H N -0.974 118.086 119.070 -0.017 0.000 3.058 197 H HA 0.367 4.923 4.556 -0.000 0.000 0.258 197 H C 0.010 175.318 175.328 -0.034 0.000 1.015 197 H CA 0.032 56.070 56.048 -0.017 0.000 1.210 197 H CB 1.041 30.794 29.762 -0.015 0.000 1.481 197 H HN 0.008 nan 8.280 nan 0.000 0.492 198 E N -0.226 120.004 120.200 0.050 0.000 2.383 198 E HA 0.748 5.098 4.350 -0.000 0.000 0.275 198 E C -1.193 175.333 176.600 -0.122 0.000 0.918 198 E CA -1.073 55.301 56.400 -0.045 0.000 0.764 198 E CB 3.072 32.740 29.700 -0.053 0.000 1.252 198 E HN 0.154 nan 8.360 nan 0.000 0.449 199 A N 0.958 123.639 122.820 -0.231 0.000 2.556 199 A HA 0.676 4.996 4.320 -0.000 0.000 0.294 199 A C -0.864 176.448 177.584 -0.453 0.000 1.091 199 A CA -0.669 51.129 52.037 -0.399 0.000 0.704 199 A CB 1.912 20.504 19.000 -0.680 0.000 1.300 199 A HN 0.403 nan 8.150 nan 0.000 0.406 200 T N 1.857 116.143 114.554 -0.447 0.000 2.806 200 T HA 0.521 4.871 4.350 -0.000 0.000 0.290 200 T C -0.307 174.111 174.700 -0.470 0.000 0.966 200 T CA 0.082 61.946 62.100 -0.394 0.000 1.060 200 T CB 0.118 68.832 68.868 -0.257 0.000 0.927 200 T HN 0.398 nan 8.240 nan 0.000 0.485 201 L N 3.826 124.732 121.223 -0.527 0.000 2.272 201 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 201 L C 0.438 177.195 176.870 -0.188 0.000 1.032 201 L CA -0.667 53.913 54.840 -0.434 0.000 0.810 201 L CB 1.208 42.837 42.059 -0.717 0.000 1.205 201 L HN 0.407 nan 8.230 nan 0.000 0.422 202 R N 2.856 123.386 120.500 0.050 0.000 2.437 202 R HA 0.436 4.776 4.340 -0.000 0.000 0.310 202 R C -1.303 175.110 176.300 0.188 0.000 0.955 202 R CA -0.445 55.678 56.100 0.038 0.000 0.851 202 R CB 1.637 31.764 30.300 -0.288 0.000 1.161 202 R HN 0.688 nan 8.270 nan 0.000 0.446 203 c N 6.557 125.305 118.600 0.246 0.000 2.273 203 c HA 0.553 5.123 4.570 -0.000 0.000 0.328 203 c C -0.981 173.083 174.090 -0.043 0.000 1.275 203 c CA -0.655 55.717 56.329 0.071 0.000 1.704 203 c CB -0.562 41.788 42.510 -0.266 0.000 2.326 203 c HN 0.894 nan 8.230 nan 0.000 0.517 204 W N 4.263 125.526 121.300 -0.062 0.000 2.496 204 W HA 0.627 5.287 4.660 -0.000 0.000 0.327 204 W C -0.006 176.556 176.519 0.071 0.000 1.086 204 W CA -0.370 56.985 57.345 0.017 0.000 1.222 204 W CB 1.533 30.871 29.460 -0.203 0.000 1.304 204 W HN 0.907 nan 8.180 nan 0.000 0.547 205 A N 4.351 127.435 122.820 0.439 0.000 2.353 205 A HA 0.863 5.183 4.320 -0.000 0.000 0.299 205 A C -1.492 176.463 177.584 0.619 0.000 1.089 205 A CA -0.587 51.667 52.037 0.361 0.000 0.736 205 A CB 0.638 19.678 19.000 0.066 0.000 1.195 205 A HN 0.675 nan 8.150 nan 0.000 0.447 206 L N 1.310 122.849 121.223 0.527 0.000 2.388 206 L HA 0.723 5.063 4.340 -0.000 0.000 0.264 206 L C 1.113 178.180 176.870 0.327 0.000 0.998 206 L CA -0.237 54.853 54.840 0.416 0.000 0.817 206 L CB 2.210 44.448 42.059 0.298 0.000 1.338 206 L HN 1.305 nan 8.230 nan 0.000 0.414 207 G N 1.690 110.573 108.800 0.137 0.000 2.176 207 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.252 207 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.252 207 G C -0.297 174.682 174.900 0.133 0.000 1.024 207 G CA 0.533 45.679 45.100 0.077 0.000 0.755 207 G HN 0.550 nan 8.290 nan 0.000 0.507 208 F N -1.242 118.773 119.950 0.108 0.000 2.399 208 F HA 0.860 5.387 4.527 -0.000 0.000 0.328 208 F C -0.242 175.759 175.800 0.335 0.000 1.084 208 F CA -2.687 55.352 58.000 0.066 0.000 1.053 208 F CB 1.171 40.009 39.000 -0.270 0.000 1.209 208 F HN 0.169 nan 8.300 nan 0.000 0.502 209 Y N 3.390 123.954 120.300 0.440 0.000 2.442 209 Y HA 0.513 5.063 4.550 -0.000 0.000 0.330 209 Y C -2.926 173.305 175.900 0.551 0.000 1.100 209 Y CA -2.530 55.864 58.100 0.489 0.000 1.034 209 Y CB 2.354 41.002 38.460 0.315 0.000 1.285 209 Y HN 0.521 nan 8.280 nan 0.000 0.440 210 P HA 0.230 nan 4.420 nan 0.000 0.289 210 P C -0.133 177.132 177.300 -0.058 0.000 1.299 210 P CA 0.345 63.021 63.100 -0.707 0.000 0.766 210 P CB 0.985 32.334 31.700 -0.584 0.000 1.226 211 A N -0.980 121.574 122.820 -0.443 0.000 1.969 211 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 211 A C 1.146 178.723 177.584 -0.012 0.000 1.169 211 A CA 1.077 52.779 52.037 -0.558 0.000 0.635 211 A CB -1.159 17.076 19.000 -1.275 0.000 0.810 211 A HN 0.592 nan 8.150 nan 0.000 0.445 212 E N -0.062 120.080 120.200 -0.096 0.000 2.480 212 E HA 0.381 4.731 4.350 -0.000 0.000 0.258 212 E C -0.548 176.043 176.600 -0.016 0.000 0.984 212 E CA 0.455 56.805 56.400 -0.083 0.000 0.930 212 E CB -0.008 29.604 29.700 -0.147 0.000 0.936 212 E HN 0.414 nan 8.360 nan 0.000 0.466 213 I N 2.827 123.373 120.570 -0.040 0.000 2.984 213 I HA 0.351 4.521 4.170 -0.000 0.000 0.303 213 I C -1.372 174.688 176.117 -0.096 0.000 1.381 213 I CA -0.388 60.856 61.300 -0.093 0.000 0.988 213 I CB 2.319 40.121 38.000 -0.330 0.000 1.307 213 I HN 0.459 nan 8.210 nan 0.000 0.460 214 T N 6.410 120.906 114.554 -0.098 0.000 2.840 214 T HA 0.577 4.927 4.350 -0.000 0.000 0.287 214 T C -0.908 173.741 174.700 -0.084 0.000 0.991 214 T CA -0.389 61.666 62.100 -0.076 0.000 0.964 214 T CB 1.123 69.957 68.868 -0.057 0.000 0.954 214 T HN 0.267 nan 8.240 nan 0.000 0.438 215 L N 3.980 125.155 121.223 -0.079 0.000 2.356 215 L HA 0.730 5.070 4.340 -0.000 0.000 0.277 215 L C 0.124 176.955 176.870 -0.065 0.000 0.996 215 L CA -0.784 53.998 54.840 -0.097 0.000 0.822 215 L CB 1.933 43.931 42.059 -0.101 0.000 1.256 215 L HN 0.767 nan 8.230 nan 0.000 0.413 216 T N -1.955 112.555 114.554 -0.073 0.000 2.933 216 T HA 0.490 4.840 4.350 -0.000 0.000 0.305 216 T C -1.287 173.425 174.700 0.020 0.000 1.092 216 T CA -0.676 61.433 62.100 0.014 0.000 1.008 216 T CB 1.219 70.104 68.868 0.029 0.000 1.102 216 T HN 0.372 nan 8.240 nan 0.000 0.469 217 W N 1.547 122.935 121.300 0.147 0.000 2.417 217 W HA 0.559 5.219 4.660 -0.000 0.000 0.317 217 W C 0.388 177.017 176.519 0.184 0.000 1.121 217 W CA -0.561 56.906 57.345 0.203 0.000 1.208 217 W CB 1.608 31.185 29.460 0.195 0.000 1.253 217 W HN 0.635 nan 8.180 nan 0.000 0.533 218 Q N 2.642 122.752 119.800 0.518 0.000 2.306 218 Q HA 0.485 4.825 4.340 -0.000 0.000 0.265 218 Q C -0.583 175.527 176.000 0.183 0.000 1.022 218 Q CA -1.216 54.755 55.803 0.280 0.000 0.853 218 Q CB 2.692 31.546 28.738 0.193 0.000 1.327 218 Q HN 0.358 nan 8.270 nan 0.000 0.449 219 R N 1.976 122.444 120.500 -0.054 0.000 2.393 219 R HA 0.134 4.474 4.340 -0.000 0.000 0.315 219 R C -1.041 175.146 176.300 -0.188 0.000 0.952 219 R CA -0.212 55.651 56.100 -0.394 0.000 0.842 219 R CB 0.668 30.634 30.300 -0.556 0.000 1.163 219 R HN 0.660 nan 8.270 nan 0.000 0.450 220 D N 3.736 124.043 120.400 -0.154 0.000 2.701 220 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 220 D C 0.734 177.020 176.300 -0.024 0.000 1.155 220 D CA 1.851 55.813 54.000 -0.063 0.000 0.649 220 D CB -1.092 39.669 40.800 -0.064 0.000 1.050 220 D HN 1.081 nan 8.370 nan 0.000 0.425 221 G N -0.079 108.726 108.800 0.008 0.000 2.162 221 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 221 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 221 G C 0.069 174.959 174.900 -0.016 0.000 0.976 221 G CA 0.611 45.719 45.100 0.014 0.000 0.655 221 G HN 0.639 nan 8.290 nan 0.000 0.533 222 E N 0.785 120.976 120.200 -0.014 0.000 2.158 222 E HA 0.440 4.790 4.350 -0.000 0.000 0.271 222 E C -0.717 175.889 176.600 0.009 0.000 0.911 222 E CA -0.950 55.441 56.400 -0.014 0.000 0.767 222 E CB 0.642 30.332 29.700 -0.017 0.000 1.120 222 E HN 0.116 nan 8.360 nan 0.000 0.405 223 D N 3.644 124.045 120.400 0.002 0.000 2.493 223 D HA -0.039 4.601 4.640 -0.000 0.000 0.240 223 D C -0.063 176.276 176.300 0.065 0.000 1.142 223 D CA 0.530 54.550 54.000 0.033 0.000 0.872 223 D CB 0.777 41.580 40.800 0.006 0.000 1.173 223 D HN 0.374 nan 8.370 nan 0.000 0.467 224 Q N 1.942 121.816 119.800 0.124 0.000 2.579 224 Q HA 0.075 4.415 4.340 -0.000 0.000 0.344 224 Q C 1.010 177.078 176.000 0.113 0.000 0.997 224 Q CA -0.087 55.794 55.803 0.130 0.000 0.991 224 Q CB 0.068 28.928 28.738 0.204 0.000 1.279 224 Q HN 0.431 nan 8.270 nan 0.000 0.420 225 T N 0.343 114.943 114.554 0.077 0.000 2.635 225 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 225 T C 1.629 176.361 174.700 0.053 0.000 1.040 225 T CA 1.189 63.325 62.100 0.061 0.000 1.156 225 T CB 0.180 69.069 68.868 0.035 0.000 0.863 225 T HN 0.280 nan 8.240 nan 0.000 0.430 226 Q N 0.778 120.603 119.800 0.042 0.000 2.291 226 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 226 Q C 1.211 177.232 176.000 0.035 0.000 0.970 226 Q CA 0.970 56.792 55.803 0.032 0.000 0.876 226 Q CB -0.099 28.652 28.738 0.023 0.000 0.935 226 Q HN 0.601 nan 8.270 nan 0.000 0.455 227 D N -0.288 120.143 120.400 0.050 0.000 2.398 227 D HA 0.059 4.699 4.640 -0.000 0.000 0.210 227 D C -0.228 176.102 176.300 0.050 0.000 1.094 227 D CA 0.161 54.188 54.000 0.044 0.000 0.839 227 D CB 0.809 41.639 40.800 0.051 0.000 0.963 227 D HN -0.007 nan 8.370 nan 0.000 0.506 228 T N 1.015 115.618 114.554 0.082 0.000 2.799 228 T HA 0.168 4.518 4.350 -0.000 0.000 0.286 228 T C 0.052 174.809 174.700 0.094 0.000 0.973 228 T CA -0.460 61.712 62.100 0.121 0.000 1.035 228 T CB 2.378 71.370 68.868 0.206 0.000 0.932 228 T HN -0.052 nan 8.240 nan 0.000 0.469 229 E N 3.658 123.926 120.200 0.112 0.000 2.130 229 E HA 0.334 4.684 4.350 -0.000 0.000 0.284 229 E C -1.066 175.581 176.600 0.079 0.000 1.018 229 E CA -0.417 56.041 56.400 0.097 0.000 0.817 229 E CB 0.490 30.285 29.700 0.158 0.000 1.078 229 E HN 0.506 nan 8.360 nan 0.000 0.396 230 L N 6.303 127.494 121.223 -0.054 0.000 2.316 230 L HA 0.298 4.638 4.340 -0.000 0.000 0.280 230 L C -0.148 176.522 176.870 -0.333 0.000 1.006 230 L CA -1.056 53.692 54.840 -0.154 0.000 0.836 230 L CB 1.616 43.629 42.059 -0.077 0.000 1.221 230 L HN 0.466 nan 8.230 nan 0.000 0.418 231 V N 0.581 120.095 119.914 -0.666 0.000 2.924 231 V HA 0.261 4.381 4.120 -0.000 0.000 0.305 231 V C 0.373 176.253 176.094 -0.356 0.000 1.073 231 V CA -0.727 61.185 62.300 -0.647 0.000 1.098 231 V CB 1.182 32.375 31.823 -1.049 0.000 1.000 231 V HN 0.864 nan 8.190 nan 0.000 0.484 232 E N 1.963 122.021 120.200 -0.237 0.000 2.413 232 E HA 0.079 4.429 4.350 -0.000 0.000 0.263 232 E C -0.039 176.504 176.600 -0.096 0.000 1.015 232 E CA -0.301 56.018 56.400 -0.135 0.000 0.916 232 E CB 0.535 30.177 29.700 -0.096 0.000 0.947 232 E HN 0.897 nan 8.360 nan 0.000 0.440 233 T N 5.229 119.764 114.554 -0.031 0.000 2.934 233 T HA 0.046 4.396 4.350 -0.000 0.000 0.306 233 T C 0.058 174.815 174.700 0.095 0.000 1.042 233 T CA 0.280 62.421 62.100 0.068 0.000 1.145 233 T CB 0.075 68.988 68.868 0.075 0.000 0.982 233 T HN 0.463 nan 8.240 nan 0.000 0.544 234 R N 3.030 123.631 120.500 0.169 0.000 2.686 234 R HA 0.556 4.896 4.340 -0.000 0.000 0.283 234 R C -3.301 173.119 176.300 0.199 0.000 0.978 234 R CA -2.452 53.743 56.100 0.158 0.000 0.897 234 R CB 1.575 31.922 30.300 0.079 0.000 1.192 234 R HN 0.277 nan 8.270 nan 0.000 0.457 235 P HA 0.097 nan 4.420 nan 0.000 0.280 235 P C -0.098 177.110 177.300 -0.155 0.000 1.244 235 P CA -0.197 62.802 63.100 -0.168 0.000 0.784 235 P CB 1.743 33.384 31.700 -0.098 0.000 0.913 236 A N 3.017 125.686 122.820 -0.251 0.000 2.072 236 A HA 0.327 4.647 4.320 -0.000 0.000 0.216 236 A C 1.636 179.152 177.584 -0.114 0.000 1.156 236 A CA 1.272 53.228 52.037 -0.135 0.000 0.701 236 A CB -1.135 17.784 19.000 -0.135 0.000 0.816 236 A HN 0.686 nan 8.150 nan 0.000 0.458 237 G N -0.022 108.684 108.800 -0.157 0.000 2.179 237 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 237 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 237 G C 0.116 174.955 174.900 -0.101 0.000 0.990 237 G CA 0.682 45.718 45.100 -0.107 0.000 0.646 237 G HN 0.824 nan 8.290 nan 0.000 0.517 238 D N -0.429 119.897 120.400 -0.124 0.000 2.538 238 D HA 0.345 4.985 4.640 -0.000 0.000 0.231 238 D C 1.244 177.478 176.300 -0.110 0.000 1.229 238 D CA 0.342 54.286 54.000 -0.095 0.000 0.828 238 D CB -0.165 40.592 40.800 -0.072 0.000 1.035 238 D HN 1.116 nan 8.370 nan 0.000 0.495 239 R N -1.377 119.032 120.500 -0.152 0.000 3.415 239 R HA -0.232 4.108 4.340 -0.000 0.000 0.433 239 R C -0.306 175.845 176.300 -0.248 0.000 0.524 239 R CA 1.714 57.729 56.100 -0.142 0.000 1.484 239 R CB -2.901 27.340 30.300 -0.099 0.000 2.053 239 R HN 0.320 nan 8.270 nan 0.000 0.346 240 T N -1.501 112.875 114.554 -0.297 0.000 2.862 240 T HA 0.704 5.054 4.350 -0.000 0.000 0.276 240 T C 0.070 174.288 174.700 -0.804 0.000 0.974 240 T CA -0.400 61.508 62.100 -0.319 0.000 0.966 240 T CB 0.908 69.697 68.868 -0.130 0.000 1.072 240 T HN 0.206 nan 8.240 nan 0.000 0.538 241 F N -0.410 119.244 119.950 -0.495 0.000 2.611 241 F HA 0.602 5.129 4.527 -0.000 0.000 0.324 241 F C 0.375 175.627 175.800 -0.914 0.000 1.061 241 F CA -1.023 56.559 58.000 -0.696 0.000 0.954 241 F CB 2.370 40.904 39.000 -0.777 0.000 1.301 241 F HN 0.570 nan 8.300 nan 0.000 0.482 242 Q N 0.985 120.686 119.800 -0.165 0.000 2.423 242 Q HA 0.637 4.977 4.340 -0.000 0.000 0.278 242 Q C -1.461 174.774 176.000 0.391 0.000 1.097 242 Q CA -1.308 54.621 55.803 0.210 0.000 0.809 242 Q CB 3.772 32.665 28.738 0.259 0.000 1.391 242 Q HN 0.518 nan 8.270 nan 0.000 0.428 243 K N 1.398 122.095 120.400 0.494 0.000 2.562 243 K HA 0.486 4.806 4.320 -0.000 0.000 0.267 243 K C -1.940 174.758 176.600 0.163 0.000 0.938 243 K CA -0.611 55.808 56.287 0.220 0.000 0.840 243 K CB 1.906 34.544 32.500 0.229 0.000 1.390 243 K HN 0.746 nan 8.250 nan 0.000 0.428 244 W N 0.960 122.173 121.300 -0.144 0.000 3.029 244 W HA 0.831 5.490 4.660 -0.000 0.000 0.339 244 W C -1.814 174.587 176.519 -0.196 0.000 1.198 244 W CA -1.148 55.991 57.345 -0.344 0.000 1.148 244 W CB 1.363 30.253 29.460 -0.949 0.000 1.451 244 W HN 0.665 nan 8.180 nan 0.000 0.564 245 A N 1.324 124.351 122.820 0.344 0.000 2.374 245 A HA 0.860 5.180 4.320 -0.000 0.000 0.305 245 A C -1.330 176.627 177.584 0.623 0.000 1.053 245 A CA -0.548 51.727 52.037 0.397 0.000 0.726 245 A CB 1.274 20.413 19.000 0.231 0.000 1.229 245 A HN 1.239 nan 8.150 nan 0.000 0.431 246 A N 1.089 124.209 122.820 0.499 0.000 2.401 246 A HA 0.860 5.179 4.320 -0.000 0.000 0.310 246 A C -1.068 176.473 177.584 -0.072 0.000 1.075 246 A CA -0.622 51.523 52.037 0.179 0.000 0.746 246 A CB 1.692 20.705 19.000 0.022 0.000 1.277 246 A HN 2.075 nan 8.150 nan 0.000 0.425 247 V N 1.943 121.580 119.914 -0.463 0.000 2.876 247 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 247 V C -1.032 174.770 176.094 -0.487 0.000 1.085 247 V CA -0.512 61.498 62.300 -0.482 0.000 0.945 247 V CB 2.164 33.563 31.823 -0.707 0.000 1.017 247 V HN 0.818 nan 8.190 nan 0.000 0.428 248 V N 6.681 126.397 119.914 -0.329 0.000 2.432 248 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 248 V C -0.010 175.883 176.094 -0.335 0.000 1.043 248 V CA 0.000 62.119 62.300 -0.302 0.000 0.925 248 V CB 1.403 33.120 31.823 -0.176 0.000 0.985 248 V HN 0.907 nan 8.190 nan 0.000 0.466 249 V N 3.962 123.635 119.914 -0.401 0.000 2.823 249 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 249 V C -2.838 173.154 176.094 -0.170 0.000 1.072 249 V CA -2.987 59.080 62.300 -0.389 0.000 0.937 249 V CB 2.033 33.377 31.823 -0.798 0.000 1.013 249 V HN 0.648 nan 8.190 nan 0.000 0.430 250 P HA 0.219 nan 4.420 nan 0.000 0.267 250 P C 0.033 177.338 177.300 0.008 0.000 1.205 250 P CA 0.355 63.461 63.100 0.010 0.000 0.765 250 P CB 0.500 32.235 31.700 0.058 0.000 0.828 251 S N 2.635 118.335 115.700 -0.000 0.000 2.563 251 S HA 0.246 4.716 4.470 -0.000 0.000 0.294 251 S C 1.655 176.277 174.600 0.037 0.000 1.279 251 S CA 1.288 59.497 58.200 0.015 0.000 1.069 251 S CB -0.714 62.478 63.200 -0.013 0.000 0.828 251 S HN 0.915 nan 8.310 nan 0.000 0.497 252 G N 3.026 111.872 108.800 0.076 0.000 2.179 252 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 252 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 252 G C 0.291 175.257 174.900 0.109 0.000 0.977 252 G CA 0.381 45.533 45.100 0.087 0.000 0.641 252 G HN 0.716 nan 8.290 nan 0.000 0.533 253 E N -0.213 120.065 120.200 0.130 0.000 2.501 253 E HA 0.222 4.572 4.350 -0.000 0.000 0.201 253 E C 1.639 178.411 176.600 0.286 0.000 1.016 253 E CA 0.078 56.590 56.400 0.186 0.000 0.920 253 E CB 0.175 30.000 29.700 0.207 0.000 1.023 253 E HN 0.521 nan 8.360 nan 0.000 0.474 254 E N 1.051 121.397 120.200 0.244 0.000 2.130 254 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 254 E C 1.687 178.517 176.600 0.383 0.000 0.998 254 E CA 1.055 57.630 56.400 0.293 0.000 0.806 254 E CB 0.064 29.996 29.700 0.388 0.000 0.738 254 E HN 0.105 nan 8.360 nan 0.000 0.459 255 Q N -0.111 119.866 119.800 0.295 0.000 2.488 255 Q HA -0.002 4.338 4.340 -0.000 0.000 0.211 255 Q C 1.406 177.531 176.000 0.208 0.000 0.967 255 Q CA 0.624 56.569 55.803 0.235 0.000 0.926 255 Q CB 0.076 28.904 28.738 0.149 0.000 0.992 255 Q HN 0.290 nan 8.270 nan 0.000 0.506 256 R N -0.820 119.809 120.500 0.215 0.000 2.299 256 R HA 0.038 4.378 4.340 -0.000 0.000 0.197 256 R C -0.167 176.117 176.300 -0.026 0.000 0.971 256 R CA 0.208 56.343 56.100 0.058 0.000 1.030 256 R CB 0.318 30.592 30.300 -0.045 0.000 0.932 256 R HN 0.114 nan 8.270 nan 0.000 0.477 257 Y N 0.097 120.508 120.300 0.187 0.000 2.377 257 Y HA 0.255 4.805 4.550 -0.000 0.000 0.339 257 Y C 0.364 176.533 175.900 0.447 0.000 1.011 257 Y CA -0.792 57.485 58.100 0.295 0.000 1.093 257 Y CB 2.008 40.554 38.460 0.144 0.000 1.201 257 Y HN -0.137 nan 8.280 nan 0.000 0.455 258 T N -0.719 114.201 114.554 0.610 0.000 2.886 258 T HA 0.439 4.789 4.350 -0.000 0.000 0.292 258 T C -0.997 173.720 174.700 0.028 0.000 1.012 258 T CA -0.826 61.441 62.100 0.278 0.000 0.982 258 T CB 0.972 69.905 68.868 0.108 0.000 1.018 258 T HN 0.771 nan 8.240 nan 0.000 0.451 259 c N 4.382 122.665 118.600 -0.529 0.000 2.350 259 c HA 0.609 5.179 4.570 -0.000 0.000 0.348 259 c C -0.355 173.346 174.090 -0.649 0.000 1.260 259 c CA -0.295 55.486 56.329 -0.915 0.000 1.966 259 c CB -0.744 41.008 42.510 -1.264 0.000 2.380 259 c HN 0.995 nan 8.230 nan 0.000 0.535 260 H N 4.072 122.969 119.070 -0.289 0.000 2.529 260 H HA 0.550 5.106 4.556 -0.000 0.000 0.348 260 H C -0.941 174.294 175.328 -0.154 0.000 1.079 260 H CA -0.343 55.613 56.048 -0.155 0.000 1.198 260 H CB 1.909 31.616 29.762 -0.092 0.000 1.521 260 H HN 0.510 nan 8.280 nan 0.000 0.514 261 V N 4.038 123.927 119.914 -0.042 0.000 2.483 261 V HA 0.221 4.340 4.120 -0.000 0.000 0.297 261 V C -0.392 175.683 176.094 -0.030 0.000 1.027 261 V CA -0.770 61.489 62.300 -0.068 0.000 0.855 261 V CB 1.941 33.707 31.823 -0.095 0.000 0.995 261 V HN 0.722 nan 8.190 nan 0.000 0.424 262 Q N 3.184 122.963 119.800 -0.036 0.000 2.333 262 Q HA 0.723 5.063 4.340 -0.000 0.000 0.267 262 Q C -1.171 174.830 176.000 0.000 0.000 1.012 262 Q CA -0.665 55.128 55.803 -0.017 0.000 0.824 262 Q CB 2.689 31.410 28.738 -0.028 0.000 1.290 262 Q HN 0.871 nan 8.270 nan 0.000 0.449 263 H N -0.127 118.888 119.070 -0.092 0.000 3.079 263 H HA 0.043 4.599 4.556 -0.000 0.000 0.356 263 H C 0.045 175.349 175.328 -0.041 0.000 1.221 263 H CA -0.415 55.575 56.048 -0.097 0.000 1.185 263 H CB 1.573 31.253 29.762 -0.138 0.000 1.882 263 H HN 0.761 nan 8.280 nan 0.000 0.543 264 E N 2.411 122.299 120.200 -0.520 0.000 2.209 264 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 264 E C 1.146 177.730 176.600 -0.027 0.000 0.993 264 E CA 1.394 57.644 56.400 -0.250 0.000 0.819 264 E CB -0.264 29.257 29.700 -0.298 0.000 0.745 264 E HN 0.800 nan 8.360 nan 0.000 0.477 265 G N 0.913 109.839 108.800 0.210 0.000 2.813 265 G HA2 0.071 4.031 3.960 -0.000 0.000 0.209 265 G HA3 0.071 4.031 3.960 -0.000 0.000 0.209 265 G C 0.598 175.612 174.900 0.190 0.000 1.150 265 G CA -0.216 45.055 45.100 0.286 0.000 0.785 265 G HN 0.091 nan 8.290 nan 0.000 0.535 266 L N 1.237 122.555 121.223 0.158 0.000 2.275 266 L HA 0.288 4.628 4.340 -0.000 0.000 0.288 266 L C -0.886 176.017 176.870 0.055 0.000 1.046 266 L CA -1.888 53.008 54.840 0.093 0.000 0.805 266 L CB 2.090 44.197 42.059 0.080 0.000 1.193 266 L HN -0.070 nan 8.230 nan 0.000 0.426 267 P HA -0.117 nan 4.420 nan 0.000 0.217 267 P C -0.395 176.918 177.300 0.022 0.000 1.150 267 P CA 1.258 64.376 63.100 0.030 0.000 0.832 267 P CB 0.134 31.851 31.700 0.029 0.000 0.787 268 K N -1.264 119.151 120.400 0.024 0.000 2.477 268 K HA 0.630 4.950 4.320 -0.000 0.000 0.255 268 K C -3.215 173.398 176.600 0.021 0.000 0.952 268 K CA -2.587 53.711 56.287 0.019 0.000 0.826 268 K CB 1.196 33.706 32.500 0.018 0.000 1.331 268 K HN -0.320 nan 8.250 nan 0.000 0.437 269 P HA 0.049 nan 4.420 nan 0.000 0.267 269 P C -0.826 176.485 177.300 0.019 0.000 1.200 269 P CA -0.135 62.978 63.100 0.022 0.000 0.772 269 P CB 0.407 32.127 31.700 0.034 0.000 0.855 270 L N 1.775 122.998 121.223 -0.000 0.000 2.343 270 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 270 L C 0.448 177.268 176.870 -0.083 0.000 1.056 270 L CA -0.309 54.515 54.840 -0.028 0.000 0.804 270 L CB 1.262 43.301 42.059 -0.033 0.000 1.203 270 L HN 0.277 nan 8.230 nan 0.000 0.440 271 T N 3.180 117.665 114.554 -0.116 0.000 2.812 271 T HA 0.685 5.035 4.350 -0.000 0.000 0.282 271 T C -0.552 174.043 174.700 -0.177 0.000 0.990 271 T CA -0.437 61.506 62.100 -0.261 0.000 0.960 271 T CB 1.496 70.240 68.868 -0.207 0.000 0.948 271 T HN 0.137 nan 8.240 nan 0.000 0.438 272 L N 3.374 124.466 121.223 -0.218 0.000 2.354 272 L HA 0.770 5.110 4.340 -0.000 0.000 0.264 272 L C 0.148 177.003 176.870 -0.024 0.000 1.008 272 L CA -0.851 53.935 54.840 -0.090 0.000 0.819 272 L CB 1.901 43.916 42.059 -0.073 0.000 1.339 272 L HN 0.637 nan 8.230 nan 0.000 0.420 273 R N -0.077 120.481 120.500 0.097 0.000 2.836 273 R HA 0.507 4.847 4.340 -0.000 0.000 0.269 273 R C -1.643 174.842 176.300 0.308 0.000 1.010 273 R CA -0.889 55.353 56.100 0.237 0.000 0.930 273 R CB 1.074 31.484 30.300 0.184 0.000 1.218 273 R HN 0.506 nan 8.270 nan 0.000 0.473 274 W N 1.344 122.767 121.300 0.205 0.000 2.190 274 W HA 0.436 5.096 4.660 -0.000 0.000 0.330 274 W C -0.347 176.224 176.519 0.088 0.000 1.299 274 W CA 1.331 58.771 57.345 0.158 0.000 1.215 274 W CB 0.259 29.816 29.460 0.162 0.000 1.147 274 W HN 1.062 nan 8.180 nan 0.000 0.563 275 E N 0.000 119.879 120.200 -0.535 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 nan 56.400 nan 0.000 0.976 275 E CB 0.000 nan 29.700 nan 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440