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 2hjk_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 QIIQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.846 174.900 -0.090 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 2 S N 0.477 116.111 115.700 -0.110 0.000 2.348 2 S HA 0.032 4.502 4.470 0.000 0.000 0.221 2 S C 1.007 175.275 174.600 -0.554 0.000 1.033 2 S CA 0.934 58.964 58.200 -0.283 0.000 1.010 2 S CB -0.068 63.028 63.200 -0.173 0.000 0.891 2 S HN 0.672 nan 8.310 nan 0.000 0.442 3 H N -0.794 118.289 119.070 0.022 0.000 2.928 3 H HA 0.522 5.079 4.556 0.000 0.000 0.371 3 H C -0.843 174.520 175.328 0.058 0.000 1.186 3 H CA -0.493 55.578 56.048 0.039 0.000 1.134 3 H CB 1.744 31.524 29.762 0.030 0.000 1.824 3 H HN 0.361 nan 8.280 nan 0.000 0.554 4 S N 0.935 116.765 115.700 0.216 0.000 2.570 4 S HA 0.627 5.097 4.470 0.000 0.000 0.286 4 S C -0.511 174.213 174.600 0.208 0.000 1.099 4 S CA -0.955 57.350 58.200 0.175 0.000 0.913 4 S CB 2.704 65.977 63.200 0.121 0.000 1.085 4 S HN 0.600 nan 8.310 nan 0.000 0.480 5 M N 2.384 122.109 119.600 0.209 0.000 2.321 5 M HA 0.632 5.112 4.480 0.000 0.000 0.315 5 M C -1.419 174.986 176.300 0.175 0.000 1.052 5 M CA -0.396 55.058 55.300 0.257 0.000 0.936 5 M CB 1.376 34.176 32.600 0.334 0.000 1.639 5 M HN 0.709 nan 8.290 nan 0.000 0.433 6 R N 3.564 124.111 120.500 0.078 0.000 2.686 6 R HA 0.461 4.801 4.340 0.000 0.000 0.283 6 R C -2.071 173.921 176.300 -0.513 0.000 0.978 6 R CA -0.545 55.402 56.100 -0.256 0.000 0.897 6 R CB 1.878 31.919 30.300 -0.432 0.000 1.192 6 R HN 0.733 nan 8.270 nan 0.000 0.457 7 Y N 1.364 121.198 120.300 -0.777 0.000 2.409 7 Y HA 0.514 5.064 4.550 0.000 0.000 0.339 7 Y C -0.289 174.993 175.900 -1.029 0.000 1.033 7 Y CA -0.538 57.123 58.100 -0.732 0.000 1.094 7 Y CB 1.713 39.637 38.460 -0.894 0.000 1.210 7 Y HN 0.378 nan 8.280 nan 0.000 0.456 8 F N 2.675 122.585 119.950 -0.066 0.000 2.507 8 F HA 0.484 5.011 4.527 0.000 0.000 0.328 8 F C -0.976 174.871 175.800 0.078 0.000 1.136 8 F CA -1.212 56.751 58.000 -0.062 0.000 0.930 8 F CB 1.107 40.116 39.000 0.015 0.000 1.166 8 F HN 0.349 nan 8.300 nan 0.000 0.436 9 Y N 0.981 121.295 120.300 0.024 0.000 2.409 9 Y HA 0.647 5.197 4.550 0.000 0.000 0.339 9 Y C -0.014 175.766 175.900 -0.200 0.000 1.033 9 Y CA -1.185 56.775 58.100 -0.234 0.000 1.094 9 Y CB 2.559 40.840 38.460 -0.300 0.000 1.210 9 Y HN 0.368 nan 8.280 nan 0.000 0.456 10 T N 2.309 116.777 114.554 -0.144 0.000 2.879 10 T HA 0.639 4.989 4.350 0.000 0.000 0.290 10 T C -0.866 173.798 174.700 -0.059 0.000 0.993 10 T CA -0.712 61.352 62.100 -0.059 0.000 0.975 10 T CB 1.306 70.155 68.868 -0.031 0.000 0.981 10 T HN 0.710 nan 8.240 nan 0.000 0.439 11 A N 4.077 126.949 122.820 0.088 0.000 2.319 11 A HA 0.829 5.149 4.320 0.000 0.000 0.310 11 A C -0.603 177.082 177.584 0.169 0.000 1.152 11 A CA -0.785 51.385 52.037 0.222 0.000 0.783 11 A CB 0.600 19.835 19.000 0.391 0.000 1.184 11 A HN 0.827 nan 8.150 nan 0.000 0.474 12 M N 2.979 122.663 119.600 0.141 0.000 2.093 12 M HA 0.309 4.789 4.480 0.000 0.000 0.297 12 M C 0.309 176.666 176.300 0.095 0.000 0.938 12 M CA -0.282 55.074 55.300 0.093 0.000 0.920 12 M CB 2.116 34.747 32.600 0.051 0.000 1.517 12 M HN 0.756 nan 8.290 nan 0.000 0.427 13 S N 2.993 118.755 115.700 0.103 0.000 2.603 13 S HA 0.690 5.160 4.470 0.000 0.000 0.268 13 S C -0.029 174.598 174.600 0.045 0.000 1.317 13 S CA -0.764 57.492 58.200 0.092 0.000 1.012 13 S CB 0.714 63.992 63.200 0.131 0.000 0.926 13 S HN 0.846 nan 8.310 nan 0.000 0.539 14 R N -0.651 119.873 120.500 0.041 0.000 2.924 14 R HA 0.342 4.683 4.340 0.000 0.000 0.233 14 R C -3.460 172.852 176.300 0.020 0.000 1.685 14 R CA -1.450 54.660 56.100 0.017 0.000 1.462 14 R CB -0.290 30.019 30.300 0.015 0.000 1.542 14 R HN 0.342 nan 8.270 nan 0.000 0.667 15 P HA 0.026 nan 4.420 nan 0.000 0.262 15 P C 0.968 178.277 177.300 0.016 0.000 1.182 15 P CA 1.763 64.879 63.100 0.026 0.000 0.761 15 P CB 0.934 32.652 31.700 0.030 0.000 0.795 16 G N 3.306 112.116 108.800 0.017 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 0.678 175.584 174.900 0.010 0.000 0.990 16 G CA -0.297 44.810 45.100 0.011 0.000 0.627 16 G HN 0.561 nan 8.290 nan 0.000 0.522 17 R N 0.448 120.955 120.500 0.012 0.000 2.700 17 R HA 0.499 4.839 4.340 0.000 0.000 0.399 17 R C 1.113 177.422 176.300 0.016 0.000 1.115 17 R CA 0.452 56.558 56.100 0.010 0.000 1.058 17 R CB 0.563 30.867 30.300 0.006 0.000 1.389 17 R HN 1.453 nan 8.270 nan 0.000 0.582 18 G N 1.092 109.903 108.800 0.018 0.000 2.660 18 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 18 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 18 G C -0.682 174.237 174.900 0.031 0.000 1.345 18 G CA -0.849 44.264 45.100 0.022 0.000 0.877 18 G HN 0.158 nan 8.290 nan 0.000 0.549 19 E N 1.108 121.330 120.200 0.036 0.000 2.392 19 E HA 0.407 4.757 4.350 0.000 0.000 0.259 19 E C -1.957 174.683 176.600 0.065 0.000 1.108 19 E CA -1.332 55.096 56.400 0.048 0.000 0.916 19 E CB 0.186 29.913 29.700 0.045 0.000 0.989 19 E HN 0.255 nan 8.360 nan 0.000 0.432 20 P HA 0.017 nan 4.420 nan 0.000 0.264 20 P C -0.100 177.283 177.300 0.139 0.000 1.193 20 P CA 0.308 63.475 63.100 0.111 0.000 0.763 20 P CB 0.426 32.209 31.700 0.138 0.000 0.810 21 R N 3.085 123.662 120.500 0.128 0.000 2.543 21 R HA 0.330 4.670 4.340 0.000 0.000 0.277 21 R C -0.974 175.469 176.300 0.239 0.000 1.074 21 R CA -0.159 56.029 56.100 0.147 0.000 1.076 21 R CB 0.082 30.432 30.300 0.084 0.000 0.993 21 R HN 0.371 nan 8.270 nan 0.000 0.459 22 F N 5.971 125.983 119.950 0.103 0.000 2.499 22 F HA 0.408 4.935 4.527 0.000 0.000 0.333 22 F C -1.316 174.584 175.800 0.167 0.000 1.138 22 F CA -1.150 56.925 58.000 0.125 0.000 0.945 22 F CB 1.031 40.116 39.000 0.141 0.000 1.181 22 F HN 0.455 nan 8.300 nan 0.000 0.435 23 I N 5.982 126.344 120.570 -0.347 0.000 2.406 23 I HA 0.837 5.007 4.170 0.000 0.000 0.290 23 I C -1.351 174.527 176.117 -0.397 0.000 0.999 23 I CA -0.432 60.737 61.300 -0.219 0.000 1.124 23 I CB 1.387 39.337 38.000 -0.083 0.000 1.289 23 I HN 0.662 nan 8.210 nan 0.000 0.441 24 A N 6.675 129.400 122.820 -0.158 0.000 2.365 24 A HA 0.844 5.164 4.320 0.000 0.000 0.318 24 A C -1.414 176.257 177.584 0.144 0.000 1.091 24 A CA -0.563 51.482 52.037 0.012 0.000 0.763 24 A CB 1.661 20.674 19.000 0.022 0.000 1.248 24 A HN 1.036 nan 8.150 nan 0.000 0.442 25 V N 1.316 121.356 119.914 0.210 0.000 2.876 25 V HA 0.917 5.037 4.120 0.000 0.000 0.312 25 V C 0.095 176.226 176.094 0.062 0.000 1.085 25 V CA 0.294 62.656 62.300 0.103 0.000 0.945 25 V CB 2.139 34.035 31.823 0.120 0.000 1.017 25 V HN 1.490 nan 8.190 nan 0.000 0.428 26 G N 3.770 112.359 108.800 -0.353 0.000 2.495 26 G HA2 0.690 4.650 3.960 0.000 0.000 0.318 26 G HA3 0.690 4.650 3.960 0.000 0.000 0.318 26 G C -2.070 172.534 174.900 -0.493 0.000 1.257 26 G CA -0.458 44.188 45.100 -0.757 0.000 0.962 26 G HN 0.663 nan 8.290 nan 0.000 0.483 27 Y N 0.246 120.600 120.300 0.091 0.000 2.462 27 Y HA 0.525 5.075 4.550 0.000 0.000 0.346 27 Y C -0.067 176.156 175.900 0.539 0.000 0.976 27 Y CA -0.753 57.602 58.100 0.426 0.000 1.044 27 Y CB 2.908 41.583 38.460 0.358 0.000 1.230 27 Y HN 0.365 nan 8.280 nan 0.000 0.455 28 V N 4.244 124.549 119.914 0.651 0.000 2.384 28 V HA 0.289 4.409 4.120 0.000 0.000 0.287 28 V C -0.226 176.126 176.094 0.429 0.000 1.020 28 V CA -0.717 61.818 62.300 0.392 0.000 0.850 28 V CB 0.922 32.838 31.823 0.155 0.000 0.987 28 V HN 0.977 nan 8.190 nan 0.000 0.436 29 D N 3.284 123.894 120.400 0.349 0.000 3.608 29 D HA -0.231 4.409 4.640 0.000 0.000 0.152 29 D C 0.479 176.985 176.300 0.344 0.000 0.971 29 D CA 1.735 55.913 54.000 0.298 0.000 1.072 29 D CB -0.307 40.693 40.800 0.334 0.000 0.507 29 D HN 0.723 nan 8.370 nan 0.000 0.520 30 D N 0.710 121.334 120.400 0.373 0.000 2.460 30 D HA 0.147 4.787 4.640 0.000 0.000 0.229 30 D C -0.277 176.482 176.300 0.765 0.000 1.170 30 D CA 0.419 54.692 54.000 0.456 0.000 0.827 30 D CB 0.131 41.061 40.800 0.217 0.000 0.973 30 D HN 0.038 nan 8.370 nan 0.000 0.496 31 T N 0.931 115.934 114.554 0.747 0.000 2.791 31 T HA 0.157 4.507 4.350 0.000 0.000 0.288 31 T C 0.026 174.969 174.700 0.405 0.000 0.999 31 T CA -0.547 61.898 62.100 0.575 0.000 0.952 31 T CB 2.425 71.609 68.868 0.526 0.000 0.938 31 T HN -0.026 nan 8.240 nan 0.000 0.444 32 Q N 2.423 122.224 119.800 0.001 0.000 2.352 32 Q HA 0.283 4.623 4.340 0.000 0.000 0.260 32 Q C -0.136 175.798 176.000 -0.109 0.000 0.976 32 Q CA 0.003 55.492 55.803 -0.523 0.000 0.881 32 Q CB 0.343 28.690 28.738 -0.652 0.000 1.235 32 Q HN 0.832 nan 8.270 nan 0.000 0.419 33 F N 2.011 121.776 119.950 -0.308 0.000 2.876 33 F HA 0.307 4.834 4.527 0.000 0.000 0.344 33 F C -0.580 175.090 175.800 -0.216 0.000 1.029 33 F CA -0.388 57.395 58.000 -0.361 0.000 1.154 33 F CB 0.316 38.978 39.000 -0.564 0.000 1.040 33 F HN 0.197 nan 8.300 nan 0.000 0.576 34 V N -0.212 119.283 119.914 -0.699 0.000 3.159 34 V HA 0.831 4.951 4.120 0.000 0.000 0.308 34 V C -0.912 175.062 176.094 -0.200 0.000 1.190 34 V CA -0.909 61.206 62.300 -0.309 0.000 1.037 34 V CB 1.993 33.686 31.823 -0.217 0.000 1.060 34 V HN 0.646 nan 8.190 nan 0.000 0.437 35 R N 1.501 121.991 120.500 -0.016 0.000 2.716 35 R HA 0.672 5.012 4.340 0.000 0.000 0.271 35 R C -2.695 173.708 176.300 0.172 0.000 1.028 35 R CA -0.498 55.625 56.100 0.039 0.000 0.883 35 R CB 2.191 32.476 30.300 -0.026 0.000 1.250 35 R HN 1.068 nan 8.270 nan 0.000 0.465 36 F N 1.152 121.109 119.950 0.013 0.000 2.596 36 F HA 0.444 4.971 4.527 0.000 0.000 0.311 36 F C -1.834 173.977 175.800 0.019 0.000 1.116 36 F CA -0.532 57.493 58.000 0.041 0.000 0.957 36 F CB 2.187 41.245 39.000 0.096 0.000 1.250 36 F HN 0.643 nan 8.300 nan 0.000 0.444 37 D N 2.475 122.550 120.400 -0.542 0.000 2.686 37 D HA 0.188 4.829 4.640 0.000 0.000 0.249 37 D C 0.361 176.381 176.300 -0.466 0.000 1.260 37 D CA 0.020 53.843 54.000 -0.296 0.000 0.910 37 D CB 2.033 42.728 40.800 -0.175 0.000 1.323 37 D HN 0.505 nan 8.370 nan 0.000 0.561 38 S N 2.365 117.988 115.700 -0.127 0.000 2.469 38 S HA -0.135 4.335 4.470 0.000 0.000 0.238 38 S C 0.932 175.500 174.600 -0.054 0.000 0.998 38 S CA 0.732 58.923 58.200 -0.014 0.000 0.957 38 S CB 0.082 63.448 63.200 0.277 0.000 0.764 38 S HN 0.367 nan 8.310 nan 0.000 0.514 39 D N 1.947 122.310 120.400 -0.062 0.000 2.349 39 D HA 0.399 5.039 4.640 0.000 0.000 0.215 39 D C 0.819 177.071 176.300 -0.079 0.000 1.016 39 D CA 0.465 54.436 54.000 -0.049 0.000 0.870 39 D CB 0.050 40.833 40.800 -0.028 0.000 0.917 39 D HN 0.606 nan 8.370 nan 0.000 0.524 40 A N 0.409 123.149 122.820 -0.133 0.000 2.425 40 A HA 0.459 4.779 4.320 0.000 0.000 0.242 40 A C 1.706 179.231 177.584 -0.099 0.000 1.077 40 A CA 0.346 52.307 52.037 -0.128 0.000 0.781 40 A CB 0.529 19.420 19.000 -0.181 0.000 1.020 40 A HN 0.142 nan 8.150 nan 0.000 0.494 41 A N 1.629 124.404 122.820 -0.076 0.000 1.884 41 A HA -0.024 4.296 4.320 0.000 0.000 0.219 41 A C 1.272 178.822 177.584 -0.058 0.000 1.197 41 A CA 2.125 54.128 52.037 -0.057 0.000 0.637 41 A CB -0.592 18.379 19.000 -0.047 0.000 0.827 41 A HN 1.061 nan 8.150 nan 0.000 0.450 42 S N 1.116 116.774 115.700 -0.070 0.000 2.426 42 S HA 0.480 4.950 4.470 0.000 0.000 0.236 42 S C -2.906 171.637 174.600 -0.096 0.000 1.368 42 S CA -1.090 57.074 58.200 -0.061 0.000 1.154 42 S CB 1.015 64.188 63.200 -0.044 0.000 1.037 42 S HN 0.216 nan 8.310 nan 0.000 0.481 43 P HA 0.357 nan 4.420 nan 0.000 0.270 43 P C -0.379 176.860 177.300 -0.102 0.000 1.242 43 P CA -0.274 62.645 63.100 -0.301 0.000 0.768 43 P CB 0.429 31.899 31.700 -0.383 0.000 0.820 44 R N 2.206 122.652 120.500 -0.090 0.000 2.799 44 R HA 0.709 5.049 4.340 0.000 0.000 0.270 44 R C -0.765 175.726 176.300 0.319 0.000 1.010 44 R CA -1.386 54.835 56.100 0.203 0.000 0.916 44 R CB 0.021 30.403 30.300 0.138 0.000 1.228 44 R HN 0.177 nan 8.270 nan 0.000 0.469 45 M N 1.478 121.370 119.600 0.487 0.000 2.246 45 M HA 0.538 5.018 4.480 0.000 0.000 0.350 45 M C -0.948 175.572 176.300 0.367 0.000 1.406 45 M CA 0.342 55.918 55.300 0.461 0.000 1.089 45 M CB 0.601 33.455 32.600 0.424 0.000 1.782 45 M HN 0.795 nan 8.290 nan 0.000 0.457 46 A N 7.567 130.513 122.820 0.209 0.000 2.386 46 A HA 0.925 5.245 4.320 0.000 0.000 0.311 46 A C -2.788 174.775 177.584 -0.035 0.000 1.068 46 A CA -1.578 50.422 52.037 -0.061 0.000 0.743 46 A CB 0.925 19.864 19.000 -0.101 0.000 1.258 46 A HN 0.643 nan 8.150 nan 0.000 0.429 47 P HA 0.250 nan 4.420 nan 0.000 0.271 47 P C -0.425 176.809 177.300 -0.110 0.000 1.216 47 P CA -0.030 63.031 63.100 -0.066 0.000 0.776 47 P CB 0.836 32.424 31.700 -0.187 0.000 0.881 48 R N 0.698 121.125 120.500 -0.123 0.000 2.531 48 R HA 0.490 4.830 4.340 0.000 0.000 0.316 48 R C 0.130 176.318 176.300 -0.186 0.000 0.955 48 R CA -0.226 55.784 56.100 -0.150 0.000 1.120 48 R CB 0.759 30.964 30.300 -0.159 0.000 1.361 48 R HN 0.554 nan 8.270 nan 0.000 0.534 49 A N 1.281 123.923 122.820 -0.297 0.000 2.515 49 A HA 0.609 4.929 4.320 0.000 0.000 0.298 49 A C -2.186 175.111 177.584 -0.479 0.000 1.059 49 A CA -1.186 50.588 52.037 -0.439 0.000 0.698 49 A CB 1.946 20.476 19.000 -0.782 0.000 1.289 49 A HN -0.187 nan 8.150 nan 0.000 0.404 50 P HA -0.096 nan 4.420 nan 0.000 0.221 50 P C 1.310 178.564 177.300 -0.077 0.000 1.150 50 P CA 1.201 64.222 63.100 -0.132 0.000 0.800 50 P CB -0.144 31.545 31.700 -0.017 0.000 0.787 51 W N -0.547 120.772 121.300 0.031 0.000 2.525 51 W HA 0.045 4.705 4.660 0.000 0.000 0.259 51 W C 1.271 177.811 176.519 0.036 0.000 1.253 51 W CA -0.167 57.191 57.345 0.021 0.000 1.262 51 W CB -1.389 28.066 29.460 -0.008 0.000 1.122 51 W HN -0.133 nan 8.180 nan 0.000 0.607 52 I N 1.650 122.076 120.570 -0.240 0.000 3.226 52 I HA -0.068 4.102 4.170 0.000 0.000 0.277 52 I C 2.219 178.464 176.117 0.213 0.000 1.243 52 I CA 1.074 62.342 61.300 -0.053 0.000 1.459 52 I CB -0.280 37.614 38.000 -0.177 0.000 1.093 52 I HN -0.135 nan 8.210 nan 0.000 0.453 53 E N 0.238 120.526 120.200 0.147 0.000 2.153 53 E HA -0.290 4.060 4.350 0.000 0.000 0.194 53 E C 1.937 178.686 176.600 0.247 0.000 0.988 53 E CA 1.287 57.803 56.400 0.193 0.000 0.811 53 E CB -0.148 29.576 29.700 0.040 0.000 0.746 53 E HN 0.696 nan 8.360 nan 0.000 0.466 54 Q N 1.002 120.916 119.800 0.190 0.000 2.364 54 Q HA -0.076 4.264 4.340 0.000 0.000 0.209 54 Q C 0.151 176.267 176.000 0.193 0.000 0.977 54 Q CA 0.630 56.536 55.803 0.171 0.000 0.885 54 Q CB -0.030 28.788 28.738 0.134 0.000 0.941 54 Q HN 0.047 nan 8.270 nan 0.000 0.464 55 E N 1.638 121.952 120.200 0.189 0.000 2.415 55 E HA 0.164 4.514 4.350 0.000 0.000 0.262 55 E C 0.213 176.992 176.600 0.298 0.000 1.038 55 E CA 0.612 57.040 56.400 0.046 0.000 0.921 55 E CB 0.704 30.014 29.700 -0.649 0.000 0.950 55 E HN 0.375 nan 8.360 nan 0.000 0.438 56 G N 2.145 111.091 108.800 0.244 0.000 2.557 56 G HA2 0.228 4.188 3.960 0.000 0.000 0.292 56 G HA3 0.228 4.188 3.960 0.000 0.000 0.292 56 G C -1.656 173.496 174.900 0.420 0.000 1.237 56 G CA -1.080 44.206 45.100 0.311 0.000 0.978 56 G HN 0.261 nan 8.290 nan 0.000 0.498 57 P HA -0.183 nan 4.420 nan 0.000 0.216 57 P C 1.739 179.201 177.300 0.270 0.000 1.154 57 P CA 1.900 65.199 63.100 0.332 0.000 0.865 57 P CB 0.101 31.922 31.700 0.202 0.000 0.789 58 E N -1.321 119.000 120.200 0.202 0.000 2.077 58 E HA -0.271 4.079 4.350 0.000 0.000 0.193 58 E C 2.082 178.742 176.600 0.101 0.000 0.989 58 E CA 0.950 57.433 56.400 0.139 0.000 0.800 58 E CB -1.377 28.397 29.700 0.124 0.000 0.746 58 E HN 0.233 nan 8.360 nan 0.000 0.452 59 Y N 0.518 120.804 120.300 -0.024 0.000 2.097 59 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 59 Y C 1.803 177.550 175.900 -0.254 0.000 1.152 59 Y CA 2.339 60.308 58.100 -0.219 0.000 1.136 59 Y CB -0.492 37.751 38.460 -0.362 0.000 0.975 59 Y HN 0.078 nan 8.280 nan 0.000 0.498 60 W N 0.616 122.043 121.300 0.212 0.000 2.388 60 W HA -0.131 4.529 4.660 0.000 0.000 0.294 60 W C 2.173 178.698 176.519 0.009 0.000 1.212 60 W CA 0.976 58.391 57.345 0.117 0.000 1.271 60 W CB -0.377 29.194 29.460 0.185 0.000 1.126 60 W HN 0.068 nan 8.180 nan 0.000 0.535 61 D N -0.437 120.091 120.400 0.213 0.000 2.097 61 D HA -0.123 4.517 4.640 0.000 0.000 0.195 61 D C 2.413 178.719 176.300 0.010 0.000 0.989 61 D CA 1.846 55.913 54.000 0.112 0.000 0.827 61 D CB -1.150 39.709 40.800 0.099 0.000 0.966 61 D HN 0.196 nan 8.370 nan 0.000 0.456 62 G N 1.037 109.797 108.800 -0.067 0.000 2.418 62 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 62 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 62 G C 1.528 176.305 174.900 -0.206 0.000 1.158 62 G CA 0.558 45.572 45.100 -0.143 0.000 0.771 62 G HN 0.146 nan 8.290 nan 0.000 0.545 63 E N 0.474 120.495 120.200 -0.298 0.000 2.072 63 E HA -0.081 4.269 4.350 0.000 0.000 0.191 63 E C 2.780 179.310 176.600 -0.118 0.000 0.985 63 E CA 1.286 57.521 56.400 -0.275 0.000 0.801 63 E CB -0.860 28.612 29.700 -0.380 0.000 0.750 63 E HN 0.325 nan 8.360 nan 0.000 0.452 64 T N 1.446 116.001 114.554 0.002 0.000 2.684 64 T HA -0.145 4.205 4.350 0.000 0.000 0.267 64 T C 1.936 176.610 174.700 -0.043 0.000 1.036 64 T CA 1.455 63.597 62.100 0.071 0.000 1.148 64 T CB -0.070 68.903 68.868 0.175 0.000 0.863 64 T HN -0.020 nan 8.240 nan 0.000 0.436 65 R N 1.316 121.782 120.500 -0.057 0.000 2.091 65 R HA 0.009 4.349 4.340 0.000 0.000 0.238 65 R C 2.252 178.459 176.300 -0.155 0.000 1.136 65 R CA 1.360 57.409 56.100 -0.084 0.000 0.959 65 R CB -0.997 29.262 30.300 -0.069 0.000 0.856 65 R HN 0.580 nan 8.270 nan 0.000 0.437 66 N N -0.607 117.983 118.700 -0.184 0.000 2.069 66 N HA -0.182 4.558 4.740 0.000 0.000 0.191 66 N C 1.404 176.725 175.510 -0.316 0.000 1.031 66 N CA 1.335 54.252 53.050 -0.221 0.000 0.852 66 N CB 0.060 38.419 38.487 -0.213 0.000 1.018 66 N HN 0.065 nan 8.380 nan 0.000 0.423 67 M N 1.099 120.440 119.600 -0.431 0.000 2.159 67 M HA -0.100 4.381 4.480 0.000 0.000 0.263 67 M C 1.863 177.658 176.300 -0.842 0.000 1.063 67 M CA 1.355 56.190 55.300 -0.776 0.000 1.110 67 M CB -0.813 30.964 32.600 -1.373 0.000 1.374 67 M HN 0.143 nan 8.290 nan 0.000 0.411 68 K N 0.145 120.235 120.400 -0.516 0.000 2.026 68 K HA -0.062 4.258 4.320 0.000 0.000 0.208 68 K C 2.148 178.579 176.600 -0.281 0.000 1.048 68 K CA 1.532 57.662 56.287 -0.262 0.000 0.929 68 K CB -0.293 32.164 32.500 -0.072 0.000 0.713 68 K HN 0.288 nan 8.250 nan 0.000 0.439 69 A N 1.064 123.731 122.820 -0.256 0.000 1.908 69 A HA -0.180 4.140 4.320 0.000 0.000 0.218 69 A C 2.221 179.627 177.584 -0.297 0.000 1.181 69 A CA 2.014 53.916 52.037 -0.226 0.000 0.627 69 A CB -0.622 18.269 19.000 -0.182 0.000 0.818 69 A HN 0.197 nan 8.150 nan 0.000 0.445 70 S N -0.131 115.335 115.700 -0.390 0.000 2.368 70 S HA -0.040 4.430 4.470 0.000 0.000 0.225 70 S C 2.305 176.471 174.600 -0.723 0.000 1.030 70 S CA 1.157 59.101 58.200 -0.427 0.000 0.999 70 S CB -0.490 62.445 63.200 -0.442 0.000 0.844 70 S HN 0.811 nan 8.310 nan 0.000 0.459 71 A N 1.503 123.655 122.820 -1.113 0.000 1.908 71 A HA -0.160 4.160 4.320 0.000 0.000 0.218 71 A C 2.185 179.557 177.584 -0.353 0.000 1.181 71 A CA 1.269 52.709 52.037 -0.995 0.000 0.627 71 A CB -0.538 18.141 19.000 -0.534 0.000 0.818 71 A HN 0.341 nan 8.150 nan 0.000 0.445 72 Q N -0.481 119.158 119.800 -0.269 0.000 2.050 72 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 72 Q C 2.264 178.170 176.000 -0.158 0.000 0.980 72 Q CA 2.122 57.831 55.803 -0.157 0.000 0.840 72 Q CB -1.164 27.492 28.738 -0.137 0.000 0.898 72 Q HN 0.679 nan 8.270 nan 0.000 0.424 73 T N 0.470 114.889 114.554 -0.225 0.000 2.708 73 T HA -0.146 4.204 4.350 0.000 0.000 0.266 73 T C 1.645 176.142 174.700 -0.339 0.000 1.037 73 T CA 1.298 63.224 62.100 -0.290 0.000 1.146 73 T CB -0.388 68.254 68.868 -0.377 0.000 0.865 73 T HN 0.258 nan 8.240 nan 0.000 0.435 74 Y N 1.442 121.699 120.300 -0.073 0.000 2.352 74 Y HA 0.031 4.581 4.550 0.000 0.000 0.292 74 Y C 2.558 178.482 175.900 0.040 0.000 1.136 74 Y CA 0.505 58.630 58.100 0.042 0.000 1.227 74 Y CB -0.281 38.287 38.460 0.181 0.000 0.991 74 Y HN 0.096 nan 8.280 nan 0.000 0.545 75 R N -0.288 120.265 120.500 0.088 0.000 2.081 75 R HA -0.186 4.154 4.340 0.000 0.000 0.235 75 R C 2.057 178.363 176.300 0.011 0.000 1.131 75 R CA 1.577 57.715 56.100 0.063 0.000 0.960 75 R CB -0.250 30.070 30.300 0.033 0.000 0.856 75 R HN 0.189 nan 8.270 nan 0.000 0.436 76 E N 1.023 121.196 120.200 -0.044 0.000 2.077 76 E HA -0.156 4.194 4.350 0.000 0.000 0.193 76 E C 1.498 178.039 176.600 -0.098 0.000 0.989 76 E CA 1.377 57.733 56.400 -0.074 0.000 0.800 76 E CB -0.128 29.514 29.700 -0.098 0.000 0.746 76 E HN 0.188 nan 8.360 nan 0.000 0.452 77 N N 0.090 118.728 118.700 -0.104 0.000 2.223 77 N HA -0.138 4.602 4.740 0.000 0.000 0.185 77 N C 1.827 177.273 175.510 -0.107 0.000 1.016 77 N CA 0.929 53.905 53.050 -0.123 0.000 0.863 77 N CB -0.262 38.180 38.487 -0.074 0.000 0.983 77 N HN 0.250 nan 8.380 nan 0.000 0.429 78 L N 0.730 121.961 121.223 0.014 0.000 2.046 78 L HA -0.097 4.243 4.340 0.000 0.000 0.208 78 L C 2.462 179.323 176.870 -0.016 0.000 1.077 78 L CA 1.067 55.946 54.840 0.065 0.000 0.747 78 L CB -0.182 41.971 42.059 0.156 0.000 0.896 78 L HN 0.116 nan 8.230 nan 0.000 0.432 79 R N -0.156 120.318 120.500 -0.043 0.000 2.092 79 R HA -0.111 4.229 4.340 0.000 0.000 0.231 79 R C 2.255 178.460 176.300 -0.158 0.000 1.119 79 R CA 1.301 57.361 56.100 -0.066 0.000 0.970 79 R CB -0.322 29.947 30.300 -0.051 0.000 0.864 79 R HN 0.352 nan 8.270 nan 0.000 0.440 80 I N 0.417 120.831 120.570 -0.261 0.000 2.202 80 I HA -0.212 3.959 4.170 0.000 0.000 0.242 80 I C 2.611 178.318 176.117 -0.683 0.000 1.091 80 I CA 1.077 62.085 61.300 -0.486 0.000 1.368 80 I CB -0.420 37.244 38.000 -0.561 0.000 1.058 80 I HN 0.151 nan 8.210 nan 0.000 0.410 81 A N 0.708 123.178 122.820 -0.583 0.000 1.940 81 A HA -0.231 4.089 4.320 0.000 0.000 0.219 81 A C 2.228 179.660 177.584 -0.254 0.000 1.176 81 A CA 1.577 53.266 52.037 -0.581 0.000 0.631 81 A CB -0.807 17.632 19.000 -0.936 0.000 0.814 81 A HN 0.334 nan 8.150 nan 0.000 0.446 82 L N -0.220 120.906 121.223 -0.163 0.000 2.042 82 L HA -0.165 4.175 4.340 0.000 0.000 0.210 82 L C 2.631 179.501 176.870 -0.001 0.000 1.076 82 L CA 1.917 56.735 54.840 -0.036 0.000 0.749 82 L CB -0.522 41.529 42.059 -0.012 0.000 0.893 82 L HN 0.372 nan 8.230 nan 0.000 0.432 83 R N -2.340 118.126 120.500 -0.057 0.000 2.092 83 R HA -0.153 4.187 4.340 0.000 0.000 0.231 83 R C 2.131 178.490 176.300 0.098 0.000 1.119 83 R CA 1.126 57.233 56.100 0.012 0.000 0.970 83 R CB -0.451 29.850 30.300 0.002 0.000 0.864 83 R HN 0.297 nan 8.270 nan 0.000 0.440 84 Y N -0.792 119.392 120.300 -0.193 0.000 2.352 84 Y HA -0.136 4.414 4.550 0.000 0.000 0.292 84 Y C 1.191 176.800 175.900 -0.485 0.000 1.136 84 Y CA 0.462 58.343 58.100 -0.365 0.000 1.227 84 Y CB -0.262 37.895 38.460 -0.505 0.000 0.991 84 Y HN 0.071 nan 8.280 nan 0.000 0.545 85 Y N -0.307 120.048 120.300 0.091 0.000 2.507 85 Y HA 0.178 4.728 4.550 0.000 0.000 0.254 85 Y C 0.437 176.371 175.900 0.056 0.000 1.171 85 Y CA -0.683 57.461 58.100 0.073 0.000 1.238 85 Y CB -0.215 38.302 38.460 0.095 0.000 1.148 85 Y HN 0.053 nan 8.280 nan 0.000 0.525 86 N N 0.516 119.299 118.700 0.137 0.000 2.741 86 N HA -0.217 4.523 4.740 0.000 0.000 0.250 86 N C -0.536 175.038 175.510 0.107 0.000 1.115 86 N CA 0.786 53.894 53.050 0.098 0.000 0.724 86 N CB -1.400 37.137 38.487 0.083 0.000 1.090 86 N HN 0.514 nan 8.380 nan 0.000 0.558 87 Q N 0.194 120.065 119.800 0.119 0.000 2.221 87 Q HA 0.473 4.813 4.340 0.000 0.000 0.242 87 Q C 0.587 176.649 176.000 0.104 0.000 0.940 87 Q CA -0.484 55.389 55.803 0.117 0.000 0.896 87 Q CB 1.252 30.047 28.738 0.096 0.000 1.226 87 Q HN 0.294 nan 8.270 nan 0.000 0.463 88 S N 0.420 116.195 115.700 0.123 0.000 2.592 88 S HA 0.037 4.507 4.470 0.000 0.000 0.271 88 S C 0.460 175.133 174.600 0.122 0.000 1.326 88 S CA -0.321 57.941 58.200 0.104 0.000 1.024 88 S CB 0.835 64.090 63.200 0.092 0.000 0.921 88 S HN 0.671 nan 8.310 nan 0.000 0.527 89 E N 1.726 121.979 120.200 0.088 0.000 2.511 89 E HA 0.061 4.411 4.350 0.000 0.000 0.196 89 E C 1.707 178.357 176.600 0.084 0.000 1.066 89 E CA 0.567 57.020 56.400 0.087 0.000 0.871 89 E CB -0.149 29.586 29.700 0.058 0.000 0.863 89 E HN 0.773 nan 8.360 nan 0.000 0.520 90 A N 0.894 123.760 122.820 0.077 0.000 2.132 90 A HA 0.168 4.488 4.320 0.000 0.000 0.213 90 A C 1.281 178.886 177.584 0.035 0.000 1.154 90 A CA 0.560 52.627 52.037 0.050 0.000 0.753 90 A CB 0.124 19.146 19.000 0.037 0.000 0.826 90 A HN 0.211 nan 8.150 nan 0.000 0.469 91 G N -0.081 108.755 108.800 0.058 0.000 2.437 91 G HA2 0.454 4.414 3.960 0.000 0.000 0.319 91 G HA3 0.454 4.414 3.960 0.000 0.000 0.319 91 G C -0.013 174.786 174.900 -0.168 0.000 1.158 91 G CA 0.321 45.380 45.100 -0.068 0.000 0.899 91 G HN 0.512 nan 8.290 nan 0.000 0.502 92 S N 0.109 115.624 115.700 -0.309 0.000 2.508 92 S HA 0.632 5.102 4.470 0.000 0.000 0.284 92 S C -0.514 173.753 174.600 -0.556 0.000 1.192 92 S CA -0.765 57.278 58.200 -0.261 0.000 1.070 92 S CB 1.268 64.382 63.200 -0.144 0.000 1.004 92 S HN 0.653 nan 8.310 nan 0.000 0.493 93 H N 0.677 119.733 119.070 -0.023 0.000 2.946 93 H HA 0.601 5.158 4.556 0.000 0.000 0.365 93 H C -0.968 174.321 175.328 -0.065 0.000 1.197 93 H CA -0.807 55.177 56.048 -0.107 0.000 1.131 93 H CB 1.713 31.436 29.762 -0.065 0.000 1.849 93 H HN 0.565 nan 8.280 nan 0.000 0.555 94 I N 2.034 122.590 120.570 -0.024 0.000 2.619 94 I HA 0.295 4.465 4.170 0.000 0.000 0.292 94 I C -0.465 175.707 176.117 0.092 0.000 1.100 94 I CA -0.469 60.852 61.300 0.034 0.000 1.043 94 I CB 2.452 40.445 38.000 -0.012 0.000 1.239 94 I HN 0.212 nan 8.210 nan 0.000 0.420 95 I N 5.267 125.952 120.570 0.191 0.000 2.404 95 I HA 0.370 4.540 4.170 0.000 0.000 0.293 95 I C -0.703 175.503 176.117 0.148 0.000 0.992 95 I CA -0.511 60.928 61.300 0.232 0.000 1.149 95 I CB 1.846 40.030 38.000 0.307 0.000 1.315 95 I HN 0.524 nan 8.210 nan 0.000 0.446 96 Q N 4.486 124.372 119.800 0.144 0.000 2.377 96 Q HA 0.730 5.070 4.340 0.000 0.000 0.271 96 Q C -1.210 174.872 176.000 0.137 0.000 1.077 96 Q CA -0.661 55.211 55.803 0.114 0.000 0.820 96 Q CB 3.362 32.167 28.738 0.112 0.000 1.347 96 Q HN 0.433 nan 8.270 nan 0.000 0.444 97 V N 2.606 122.575 119.914 0.092 0.000 2.841 97 V HA 0.774 4.894 4.120 0.000 0.000 0.310 97 V C -1.697 174.405 176.094 0.013 0.000 1.090 97 V CA -0.657 61.696 62.300 0.089 0.000 0.930 97 V CB 2.087 33.947 31.823 0.061 0.000 1.014 97 V HN 0.839 nan 8.190 nan 0.000 0.425 98 M N 7.687 127.318 119.600 0.051 0.000 2.464 98 M HA 0.651 5.131 4.480 0.000 0.000 0.308 98 M C -2.064 174.229 176.300 -0.012 0.000 1.127 98 M CA -0.418 54.800 55.300 -0.138 0.000 0.913 98 M CB 1.963 34.557 32.600 -0.011 0.000 1.689 98 M HN 0.950 nan 8.290 nan 0.000 0.445 99 Y N 1.202 121.407 120.300 -0.159 0.000 2.638 99 Y HA 0.920 5.470 4.550 0.000 0.000 0.335 99 Y C -0.573 175.384 175.900 0.095 0.000 1.155 99 Y CA -0.346 57.773 58.100 0.032 0.000 1.046 99 Y CB 1.024 39.520 38.460 0.060 0.000 1.303 99 Y HN 1.003 nan 8.280 nan 0.000 0.460 100 G N -0.657 108.403 108.800 0.434 0.000 2.333 100 G HA2 0.460 4.420 3.960 0.000 0.000 0.288 100 G HA3 0.460 4.420 3.960 0.000 0.000 0.288 100 G C -1.650 173.462 174.900 0.354 0.000 1.286 100 G CA -0.431 44.894 45.100 0.374 0.000 0.865 100 G HN 1.626 nan 8.290 nan 0.000 0.506 101 c N -0.922 117.843 118.600 0.275 0.000 2.898 101 c HA 0.912 5.482 4.570 0.000 0.000 0.304 101 c C -1.397 172.813 174.090 0.200 0.000 1.237 101 c CA -1.249 55.207 56.329 0.212 0.000 1.529 101 c CB 1.769 44.343 42.510 0.107 0.000 2.021 101 c HN 0.729 nan 8.230 nan 0.000 0.474 102 D N 1.255 121.758 120.400 0.171 0.000 2.362 102 D HA 0.636 5.276 4.640 0.000 0.000 0.247 102 D C -0.343 176.011 176.300 0.089 0.000 1.050 102 D CA -0.070 54.015 54.000 0.141 0.000 0.839 102 D CB 2.138 43.031 40.800 0.155 0.000 1.283 102 D HN 0.904 nan 8.370 nan 0.000 0.477 103 V N -1.146 118.821 119.914 0.087 0.000 2.769 103 V HA 0.952 5.072 4.120 0.000 0.000 0.312 103 V C 0.532 176.659 176.094 0.055 0.000 1.061 103 V CA -0.786 61.552 62.300 0.063 0.000 0.931 103 V CB 1.603 33.463 31.823 0.061 0.000 1.010 103 V HN 0.487 nan 8.190 nan 0.000 0.433 104 G N 2.152 110.971 108.800 0.031 0.000 2.588 104 G HA2 0.530 4.490 3.960 0.000 0.000 0.281 104 G HA3 0.530 4.490 3.960 0.000 0.000 0.281 104 G C -1.680 173.239 174.900 0.033 0.000 1.236 104 G CA -1.201 43.909 45.100 0.016 0.000 0.969 104 G HN 0.638 nan 8.290 nan 0.000 0.504 105 P HA -0.110 nan 4.420 nan 0.000 0.217 105 P C 1.185 178.503 177.300 0.031 0.000 1.148 105 P CA 1.611 64.729 63.100 0.030 0.000 0.834 105 P CB 0.175 31.879 31.700 0.006 0.000 0.783 106 D N -2.249 118.160 120.400 0.015 0.000 2.328 106 D HA 0.064 4.704 4.640 0.000 0.000 0.226 106 D C 1.332 177.632 176.300 -0.000 0.000 1.066 106 D CA 0.605 54.607 54.000 0.004 0.000 0.861 106 D CB -0.788 40.009 40.800 -0.003 0.000 0.912 106 D HN 0.222 nan 8.370 nan 0.000 0.521 107 G N 0.908 109.716 108.800 0.013 0.000 2.184 107 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 107 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 107 G C 0.283 175.179 174.900 -0.006 0.000 0.975 107 G CA 0.056 45.157 45.100 0.003 0.000 0.642 107 G HN 0.454 nan 8.290 nan 0.000 0.536 108 R N -0.621 119.876 120.500 -0.005 0.000 2.490 108 R HA 0.548 4.888 4.340 0.000 0.000 0.278 108 R C 0.581 176.880 176.300 -0.003 0.000 1.069 108 R CA -0.908 55.186 56.100 -0.010 0.000 1.080 108 R CB 0.866 31.159 30.300 -0.012 0.000 1.030 108 R HN 0.234 nan 8.270 nan 0.000 0.491 109 L N 3.198 124.415 121.223 -0.009 0.000 2.628 109 L HA -0.087 4.253 4.340 0.000 0.000 0.274 109 L C 0.451 177.318 176.870 -0.005 0.000 1.209 109 L CA 0.885 55.722 54.840 -0.006 0.000 0.930 109 L CB 0.231 42.279 42.059 -0.019 0.000 1.183 109 L HN 0.685 nan 8.230 nan 0.000 0.492 110 L N 4.858 126.085 121.223 0.007 0.000 2.221 110 L HA 0.208 4.548 4.340 0.000 0.000 0.202 110 L C 0.702 177.563 176.870 -0.014 0.000 1.074 110 L CA 0.414 55.255 54.840 0.002 0.000 0.795 110 L CB -0.134 41.935 42.059 0.018 0.000 0.960 110 L HN 0.833 nan 8.230 nan 0.000 0.458 111 R N -1.400 119.090 120.500 -0.017 0.000 2.739 111 R HA 0.506 4.846 4.340 0.000 0.000 0.266 111 R C -1.044 175.179 176.300 -0.128 0.000 1.044 111 R CA -0.532 55.514 56.100 -0.091 0.000 0.885 111 R CB 0.449 30.669 30.300 -0.133 0.000 1.260 111 R HN -0.111 nan 8.270 nan 0.000 0.477 112 G N 0.791 109.465 108.800 -0.211 0.000 2.454 112 G HA2 0.677 4.637 3.960 0.000 0.000 0.329 112 G HA3 0.677 4.637 3.960 0.000 0.000 0.329 112 G C -1.211 173.481 174.900 -0.347 0.000 1.177 112 G CA -0.560 44.455 45.100 -0.141 0.000 0.951 112 G HN 0.559 nan 8.290 nan 0.000 0.485 113 H N -0.131 119.001 119.070 0.104 0.000 2.894 113 H HA 0.455 5.011 4.556 0.000 0.000 0.367 113 H C -1.722 173.714 175.328 0.179 0.000 1.144 113 H CA -0.538 55.580 56.048 0.116 0.000 1.180 113 H CB 2.976 32.800 29.762 0.104 0.000 1.758 113 H HN 0.582 nan 8.280 nan 0.000 0.541 114 D N 2.127 122.704 120.400 0.294 0.000 2.333 114 D HA 0.158 4.798 4.640 0.000 0.000 0.225 114 D C -1.144 175.371 176.300 0.358 0.000 1.345 114 D CA -0.256 53.941 54.000 0.328 0.000 0.971 114 D CB 1.112 42.081 40.800 0.282 0.000 1.451 114 D HN 0.422 nan 8.370 nan 0.000 0.561 115 Q N 1.229 121.228 119.800 0.331 0.000 2.413 115 Q HA 0.772 5.112 4.340 0.000 0.000 0.276 115 Q C -1.047 175.154 176.000 0.335 0.000 1.099 115 Q CA -1.113 54.890 55.803 0.333 0.000 0.814 115 Q CB 2.455 31.350 28.738 0.262 0.000 1.379 115 Q HN 0.312 nan 8.270 nan 0.000 0.436 116 S N 0.306 116.229 115.700 0.373 0.000 2.548 116 S HA 0.854 5.324 4.470 0.000 0.000 0.286 116 S C -1.339 173.476 174.600 0.357 0.000 1.098 116 S CA -0.696 57.729 58.200 0.376 0.000 0.930 116 S CB 1.852 65.337 63.200 0.475 0.000 1.070 116 S HN 0.669 nan 8.310 nan 0.000 0.480 117 A N 1.693 124.690 122.820 0.295 0.000 2.413 117 A HA 0.819 5.139 4.320 0.000 0.000 0.307 117 A C -1.993 175.758 177.584 0.278 0.000 1.087 117 A CA -0.557 51.649 52.037 0.282 0.000 0.750 117 A CB 1.201 20.316 19.000 0.191 0.000 1.296 117 A HN 0.774 nan 8.150 nan 0.000 0.423 118 Y N 0.971 121.338 120.300 0.111 0.000 2.361 118 Y HA 0.437 4.987 4.550 0.000 0.000 0.337 118 Y C -0.322 175.585 175.900 0.012 0.000 0.965 118 Y CA -0.846 57.265 58.100 0.018 0.000 1.091 118 Y CB 1.259 39.688 38.460 -0.051 0.000 1.182 118 Y HN 0.881 nan 8.280 nan 0.000 0.450 119 D N 4.493 124.633 120.400 -0.434 0.000 2.708 119 D HA -0.190 4.451 4.640 0.000 0.000 0.236 119 D C 1.170 177.393 176.300 -0.129 0.000 1.146 119 D CA 2.005 55.806 54.000 -0.331 0.000 0.662 119 D CB -1.159 39.366 40.800 -0.458 0.000 1.059 119 D HN 1.289 nan 8.370 nan 0.000 0.428 120 G N -0.720 108.052 108.800 -0.045 0.000 2.162 120 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 120 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 120 G C 0.291 175.212 174.900 0.034 0.000 0.976 120 G CA 0.714 45.814 45.100 0.000 0.000 0.655 120 G HN 0.565 nan 8.290 nan 0.000 0.533 121 K N 0.671 121.108 120.400 0.062 0.000 2.259 121 K HA 0.414 4.735 4.320 0.000 0.000 0.252 121 K C -0.733 175.971 176.600 0.174 0.000 0.936 121 K CA -0.849 55.496 56.287 0.098 0.000 0.810 121 K CB 0.920 33.467 32.500 0.079 0.000 1.143 121 K HN 0.010 nan 8.250 nan 0.000 0.427 122 D N 2.578 123.075 120.400 0.163 0.000 2.571 122 D HA -0.094 4.546 4.640 0.000 0.000 0.231 122 D C 0.161 176.624 176.300 0.271 0.000 1.133 122 D CA 0.703 54.824 54.000 0.202 0.000 0.862 122 D CB 0.345 41.234 40.800 0.149 0.000 1.179 122 D HN 0.467 nan 8.370 nan 0.000 0.474 123 Y N 2.587 122.992 120.300 0.175 0.000 2.808 123 Y HA 0.416 4.966 4.550 0.000 0.000 0.244 123 Y C 0.139 176.117 175.900 0.131 0.000 1.033 123 Y CA 0.053 58.259 58.100 0.177 0.000 1.415 123 Y CB 0.575 39.159 38.460 0.207 0.000 1.420 123 Y HN 0.428 nan 8.280 nan 0.000 0.484 124 I N 0.531 121.227 120.570 0.211 0.000 2.913 124 I HA 0.668 4.838 4.170 0.000 0.000 0.302 124 I C -1.860 174.478 176.117 0.368 0.000 1.246 124 I CA -1.125 60.264 61.300 0.147 0.000 1.010 124 I CB 2.181 40.151 38.000 -0.051 0.000 1.259 124 I HN 0.181 nan 8.210 nan 0.000 0.434 125 A N 5.783 128.860 122.820 0.429 0.000 2.455 125 A HA 0.612 4.932 4.320 0.000 0.000 0.300 125 A C -1.633 176.240 177.584 0.481 0.000 1.040 125 A CA -0.505 51.792 52.037 0.434 0.000 0.697 125 A CB 1.579 20.741 19.000 0.269 0.000 1.265 125 A HN 0.630 nan 8.150 nan 0.000 0.407 126 L N 2.471 123.896 121.223 0.336 0.000 2.410 126 L HA 0.231 4.571 4.340 0.000 0.000 0.273 126 L C 0.159 176.960 176.870 -0.115 0.000 1.144 126 L CA 0.105 54.820 54.840 -0.209 0.000 0.863 126 L CB -0.072 41.785 42.059 -0.336 0.000 1.140 126 L HN 0.713 nan 8.230 nan 0.000 0.463 127 N N 3.277 121.868 118.700 -0.181 0.000 2.326 127 N HA -0.036 4.704 4.740 0.000 0.000 0.239 127 N C 0.731 176.166 175.510 -0.126 0.000 1.301 127 N CA -0.075 52.915 53.050 -0.100 0.000 0.909 127 N CB 0.398 38.833 38.487 -0.086 0.000 1.156 127 N HN 0.710 nan 8.380 nan 0.000 0.462 128 E N 0.109 120.255 120.200 -0.091 0.000 2.265 128 E HA -0.206 4.144 4.350 0.000 0.000 0.196 128 E C 0.261 176.796 176.600 -0.109 0.000 0.996 128 E CA 1.012 57.347 56.400 -0.109 0.000 0.832 128 E CB 0.072 29.724 29.700 -0.080 0.000 0.756 128 E HN 0.541 nan 8.360 nan 0.000 0.491 129 D N 0.188 120.525 120.400 -0.103 0.000 2.350 129 D HA -0.194 4.446 4.640 0.000 0.000 0.216 129 D C 1.037 177.264 176.300 -0.122 0.000 0.968 129 D CA 0.489 54.430 54.000 -0.098 0.000 0.894 129 D CB -0.434 40.315 40.800 -0.085 0.000 0.909 129 D HN 0.349 nan 8.370 nan 0.000 0.520 130 L N -0.790 120.333 121.223 -0.167 0.000 3.843 130 L HA -0.251 4.089 4.340 0.000 0.000 0.411 130 L C 0.415 177.154 176.870 -0.220 0.000 1.205 130 L CA 0.573 55.295 54.840 -0.197 0.000 0.945 130 L CB -2.452 39.531 42.059 -0.126 0.000 1.929 130 L HN 0.107 nan 8.230 nan 0.000 0.934 131 S N -2.646 112.904 115.700 -0.250 0.000 2.692 131 S HA 0.171 4.641 4.470 0.000 0.000 0.269 131 S C 0.494 174.940 174.600 -0.256 0.000 1.080 131 S CA 0.349 58.428 58.200 -0.202 0.000 1.058 131 S CB 1.111 64.248 63.200 -0.106 0.000 0.982 131 S HN 0.619 nan 8.310 nan 0.000 0.534 132 S N -0.126 115.379 115.700 -0.325 0.000 2.704 132 S HA 0.814 5.284 4.470 0.000 0.000 0.296 132 S C -1.820 172.537 174.600 -0.406 0.000 1.138 132 S CA -0.889 57.161 58.200 -0.249 0.000 0.875 132 S CB 1.212 64.377 63.200 -0.060 0.000 1.151 132 S HN 0.377 nan 8.310 nan 0.000 0.500 133 W N 0.015 121.361 121.300 0.075 0.000 2.761 133 W HA 0.605 5.265 4.660 0.000 0.000 0.340 133 W C -0.615 175.934 176.519 0.050 0.000 1.072 133 W CA -0.560 56.840 57.345 0.091 0.000 1.215 133 W CB 2.224 31.756 29.460 0.121 0.000 1.420 133 W HN 0.576 nan 8.180 nan 0.000 0.519 134 T N 2.434 117.172 114.554 0.306 0.000 2.791 134 T HA 0.634 4.984 4.350 0.000 0.000 0.288 134 T C -0.289 174.492 174.700 0.134 0.000 0.999 134 T CA -0.448 61.756 62.100 0.173 0.000 0.952 134 T CB 0.772 69.711 68.868 0.119 0.000 0.938 134 T HN 0.481 nan 8.240 nan 0.000 0.444 135 A N 2.101 124.946 122.820 0.042 0.000 2.301 135 A HA 0.769 5.089 4.320 0.000 0.000 0.312 135 A C 1.233 178.776 177.584 -0.068 0.000 1.182 135 A CA -0.595 51.392 52.037 -0.083 0.000 0.826 135 A CB 0.612 19.509 19.000 -0.171 0.000 1.134 135 A HN 0.943 nan 8.150 nan 0.000 0.501 136 A N 1.667 124.431 122.820 -0.094 0.000 2.132 136 A HA 0.392 4.712 4.320 0.000 0.000 0.213 136 A C 0.511 178.087 177.584 -0.012 0.000 1.154 136 A CA 1.470 53.498 52.037 -0.015 0.000 0.753 136 A CB -0.308 18.718 19.000 0.044 0.000 0.826 136 A HN 0.961 nan 8.150 nan 0.000 0.469 137 D N -4.641 115.720 120.400 -0.065 0.000 2.768 137 D HA 0.212 4.852 4.640 0.000 0.000 0.327 137 D C 0.570 176.806 176.300 -0.107 0.000 1.302 137 D CA 0.325 54.308 54.000 -0.029 0.000 0.897 137 D CB -0.183 40.668 40.800 0.085 0.000 1.420 137 D HN -0.056 nan 8.370 nan 0.000 0.494 138 T N -3.232 111.265 114.554 -0.095 0.000 2.995 138 T HA 0.147 4.497 4.350 0.000 0.000 0.269 138 T C 1.811 176.348 174.700 -0.272 0.000 1.091 138 T CA 1.098 63.102 62.100 -0.160 0.000 1.128 138 T CB -0.497 68.294 68.868 -0.128 0.000 0.891 138 T HN 0.567 nan 8.240 nan 0.000 0.492 139 A N 2.037 124.674 122.820 -0.305 0.000 1.855 139 A HA 0.390 4.710 4.320 0.000 0.000 0.215 139 A C 2.814 180.155 177.584 -0.406 0.000 1.191 139 A CA 1.603 53.367 52.037 -0.455 0.000 0.613 139 A CB -1.418 17.186 19.000 -0.660 0.000 0.829 139 A HN 0.705 nan 8.150 nan 0.000 0.442 140 A N -0.719 121.801 122.820 -0.500 0.000 2.019 140 A HA -0.185 4.135 4.320 0.000 0.000 0.219 140 A C 2.045 179.320 177.584 -0.516 0.000 1.164 140 A CA 1.576 53.107 52.037 -0.844 0.000 0.644 140 A CB -0.548 17.721 19.000 -1.218 0.000 0.805 140 A HN 0.679 nan 8.150 nan 0.000 0.449 141 Q N -0.468 119.113 119.800 -0.366 0.000 2.170 141 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 141 Q C 1.865 177.682 176.000 -0.305 0.000 0.976 141 Q CA 1.239 56.876 55.803 -0.278 0.000 0.858 141 Q CB -0.312 28.306 28.738 -0.200 0.000 0.907 141 Q HN 0.624 nan 8.270 nan 0.000 0.433 142 I N 0.486 120.824 120.570 -0.386 0.000 2.127 142 I HA -0.257 3.913 4.170 0.000 0.000 0.241 142 I C 2.150 178.057 176.117 -0.350 0.000 1.075 142 I CA 1.303 62.357 61.300 -0.411 0.000 1.334 142 I CB -1.071 36.496 38.000 -0.721 0.000 1.040 142 I HN 0.205 nan 8.210 nan 0.000 0.405 143 I N 0.701 121.040 120.570 -0.385 0.000 2.208 143 I HA -0.294 3.876 4.170 0.000 0.000 0.245 143 I C 2.731 178.378 176.117 -0.784 0.000 1.097 143 I CA 1.309 62.245 61.300 -0.605 0.000 1.363 143 I CB -1.097 36.472 38.000 -0.720 0.000 1.051 143 I HN 0.360 nan 8.210 nan 0.000 0.413 144 Q N 0.697 120.142 119.800 -0.591 0.000 2.061 144 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 144 Q C 2.439 178.307 176.000 -0.221 0.000 0.984 144 Q CA 1.843 57.384 55.803 -0.436 0.000 0.846 144 Q CB -0.041 28.559 28.738 -0.230 0.000 0.902 144 Q HN 0.425 nan 8.270 nan 0.000 0.421 145 R N 0.118 120.514 120.500 -0.175 0.000 2.091 145 R HA -0.127 4.213 4.340 0.000 0.000 0.238 145 R C 2.444 178.720 176.300 -0.042 0.000 1.136 145 R CA 1.736 57.788 56.100 -0.082 0.000 0.959 145 R CB -0.136 30.106 30.300 -0.097 0.000 0.856 145 R HN 0.217 nan 8.270 nan 0.000 0.437 146 K N -0.568 119.781 120.400 -0.085 0.000 2.057 146 K HA -0.158 4.162 4.320 0.000 0.000 0.207 146 K C 1.844 178.553 176.600 0.182 0.000 1.049 146 K CA 1.261 57.560 56.287 0.019 0.000 0.931 146 K CB -0.071 32.424 32.500 -0.009 0.000 0.714 146 K HN 0.216 nan 8.250 nan 0.000 0.440 147 W N 1.761 122.964 121.300 -0.161 0.000 2.436 147 W HA -0.020 4.640 4.660 0.000 0.000 0.284 147 W C 1.787 178.314 176.519 0.012 0.000 1.225 147 W CA 0.378 57.622 57.345 -0.167 0.000 1.271 147 W CB -0.642 28.496 29.460 -0.537 0.000 1.114 147 W HN 0.198 nan 8.180 nan 0.000 0.559 148 E N 0.054 120.401 120.200 0.245 0.000 2.051 148 E HA -0.176 4.174 4.350 0.000 0.000 0.192 148 E C 2.337 179.033 176.600 0.159 0.000 0.991 148 E CA 1.692 58.236 56.400 0.239 0.000 0.799 148 E CB -0.414 29.394 29.700 0.179 0.000 0.748 148 E HN 0.114 nan 8.360 nan 0.000 0.449 149 A N 1.117 124.006 122.820 0.115 0.000 1.933 149 A HA -0.047 4.273 4.320 0.000 0.000 0.218 149 A C 2.232 179.865 177.584 0.080 0.000 1.175 149 A CA 1.571 53.656 52.037 0.079 0.000 0.628 149 A CB -0.372 18.660 19.000 0.054 0.000 0.814 149 A HN 0.274 nan 8.150 nan 0.000 0.444 150 A N -1.496 121.384 122.820 0.101 0.000 2.251 150 A HA 0.266 4.586 4.320 0.000 0.000 0.209 150 A C 0.951 178.575 177.584 0.067 0.000 1.187 150 A CA 0.217 52.297 52.037 0.072 0.000 0.823 150 A CB -0.254 18.786 19.000 0.066 0.000 0.846 150 A HN 0.412 nan 8.150 nan 0.000 0.486 151 R N -1.426 119.140 120.500 0.109 0.000 3.416 151 R HA -0.164 4.176 4.340 0.000 0.000 0.263 151 R C 0.786 177.144 176.300 0.097 0.000 1.053 151 R CA 0.725 56.890 56.100 0.108 0.000 0.705 151 R CB -2.743 27.594 30.300 0.061 0.000 1.124 151 R HN 0.371 nan 8.270 nan 0.000 0.444 152 V N 0.060 120.049 119.914 0.126 0.000 2.343 152 V HA -0.305 3.815 4.120 0.000 0.000 0.247 152 V C 2.694 178.887 176.094 0.165 0.000 1.051 152 V CA 2.394 64.720 62.300 0.043 0.000 1.036 152 V CB -0.488 31.197 31.823 -0.230 0.000 0.654 152 V HN 0.661 nan 8.190 nan 0.000 0.451 153 A N -0.133 122.889 122.820 0.336 0.000 1.948 153 A HA -0.291 4.029 4.320 0.000 0.000 0.220 153 A C 2.098 179.674 177.584 -0.013 0.000 1.177 153 A CA 2.154 54.224 52.037 0.054 0.000 0.636 153 A CB -0.525 18.375 19.000 -0.167 0.000 0.815 153 A HN 0.586 nan 8.150 nan 0.000 0.449 154 E N -0.116 120.097 120.200 0.021 0.000 2.118 154 E HA -0.212 4.138 4.350 0.000 0.000 0.195 154 E C 2.254 178.855 176.600 0.001 0.000 0.992 154 E CA 1.662 58.064 56.400 0.004 0.000 0.804 154 E CB -0.210 29.498 29.700 0.015 0.000 0.741 154 E HN 0.789 nan 8.360 nan 0.000 0.458 155 Q N -0.376 119.422 119.800 -0.003 0.000 2.083 155 Q HA -0.103 4.237 4.340 0.000 0.000 0.198 155 Q C 2.003 178.003 176.000 -0.001 0.000 0.969 155 Q CA 0.781 56.574 55.803 -0.017 0.000 0.838 155 Q CB -0.047 28.657 28.738 -0.057 0.000 0.900 155 Q HN 0.193 nan 8.270 nan 0.000 0.436 156 L N 0.695 121.911 121.223 -0.011 0.000 2.046 156 L HA -0.168 4.172 4.340 0.000 0.000 0.208 156 L C 2.430 179.334 176.870 0.057 0.000 1.077 156 L CA 1.668 56.518 54.840 0.017 0.000 0.747 156 L CB -0.605 41.449 42.059 -0.008 0.000 0.896 156 L HN 0.132 nan 8.230 nan 0.000 0.432 157 R N -0.459 120.042 120.500 0.001 0.000 2.091 157 R HA -0.196 4.144 4.340 0.000 0.000 0.238 157 R C 2.207 178.515 176.300 0.013 0.000 1.136 157 R CA 1.486 57.580 56.100 -0.010 0.000 0.959 157 R CB -0.242 30.036 30.300 -0.037 0.000 0.856 157 R HN 0.367 nan 8.270 nan 0.000 0.437 158 A N -0.008 122.829 122.820 0.029 0.000 1.902 158 A HA -0.220 4.101 4.320 0.000 0.000 0.217 158 A C 1.992 179.615 177.584 0.064 0.000 1.181 158 A CA 1.348 53.406 52.037 0.035 0.000 0.623 158 A CB -0.857 18.164 19.000 0.035 0.000 0.818 158 A HN 0.618 nan 8.150 nan 0.000 0.443 159 Y N 0.640 120.928 120.300 -0.019 0.000 2.114 159 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 159 Y C 1.941 177.862 175.900 0.035 0.000 1.143 159 Y CA 1.950 60.048 58.100 -0.003 0.000 1.135 159 Y CB -0.434 37.995 38.460 -0.052 0.000 0.980 159 Y HN 0.201 nan 8.280 nan 0.000 0.499 160 L N 0.019 121.198 121.223 -0.074 0.000 2.083 160 L HA -0.193 4.147 4.340 0.000 0.000 0.209 160 L C 2.176 178.967 176.870 -0.132 0.000 1.083 160 L CA 1.807 56.566 54.840 -0.135 0.000 0.752 160 L CB -0.496 41.582 42.059 0.031 0.000 0.899 160 L HN 0.290 nan 8.230 nan 0.000 0.433 161 E N -0.603 119.549 120.200 -0.081 0.000 2.385 161 E HA 0.003 4.353 4.350 0.000 0.000 0.194 161 E C 1.589 178.152 176.600 -0.061 0.000 1.013 161 E CA 0.480 56.845 56.400 -0.058 0.000 0.866 161 E CB 0.257 29.935 29.700 -0.036 0.000 0.832 161 E HN 0.539 nan 8.360 nan 0.000 0.500 162 G N 0.663 109.416 108.800 -0.079 0.000 2.727 162 G HA2 0.060 4.020 3.960 0.000 0.000 0.212 162 G HA3 0.060 4.020 3.960 0.000 0.000 0.212 162 G C 1.161 176.034 174.900 -0.044 0.000 2.076 162 G CA -0.380 44.695 45.100 -0.040 0.000 0.744 162 G HN -0.028 nan 8.290 nan 0.000 0.775 163 L N 0.271 121.488 121.223 -0.011 0.000 2.043 163 L HA -0.172 4.169 4.340 0.000 0.000 0.212 163 L C 3.010 179.898 176.870 0.029 0.000 1.075 163 L CA 1.272 56.186 54.840 0.124 0.000 0.752 163 L CB -0.479 41.703 42.059 0.205 0.000 0.891 163 L HN 0.490 nan 8.230 nan 0.000 0.432 164 c N -0.535 117.821 118.600 -0.407 0.000 2.413 164 c HA -0.155 4.415 4.570 0.000 0.000 0.277 164 c C 2.798 176.862 174.090 -0.043 0.000 1.228 164 c CA 1.047 57.181 56.329 -0.325 0.000 1.731 164 c CB -0.477 41.688 42.510 -0.575 0.000 2.042 164 c HN 0.367 nan 8.230 nan 0.000 0.468 165 V N 0.693 120.563 119.914 -0.074 0.000 2.358 165 V HA -0.174 3.946 4.120 0.000 0.000 0.246 165 V C 2.370 178.427 176.094 -0.061 0.000 1.047 165 V CA 2.403 64.679 62.300 -0.040 0.000 1.035 165 V CB -0.765 31.031 31.823 -0.045 0.000 0.658 165 V HN 0.615 nan 8.190 nan 0.000 0.452 166 E N -1.151 119.012 120.200 -0.062 0.000 2.072 166 E HA -0.232 4.118 4.350 0.000 0.000 0.191 166 E C 2.030 178.445 176.600 -0.307 0.000 0.985 166 E CA 1.627 57.932 56.400 -0.159 0.000 0.801 166 E CB -0.221 29.395 29.700 -0.138 0.000 0.750 166 E HN 0.697 nan 8.360 nan 0.000 0.452 167 W N 0.746 121.915 121.300 -0.218 0.000 2.388 167 W HA -0.075 4.585 4.660 0.000 0.000 0.294 167 W C 2.123 178.220 176.519 -0.703 0.000 1.212 167 W CA 0.242 57.320 57.345 -0.446 0.000 1.271 167 W CB -0.416 28.872 29.460 -0.286 0.000 1.126 167 W HN 0.116 nan 8.180 nan 0.000 0.535 168 L N 1.156 122.287 121.223 -0.153 0.000 2.042 168 L HA -0.161 4.179 4.340 0.000 0.000 0.210 168 L C 2.263 179.023 176.870 -0.183 0.000 1.076 168 L CA 1.919 56.703 54.840 -0.093 0.000 0.749 168 L CB -0.817 41.266 42.059 0.039 0.000 0.893 168 L HN -0.057 nan 8.230 nan 0.000 0.432 169 R N -0.873 119.507 120.500 -0.199 0.000 2.075 169 R HA -0.149 4.192 4.340 0.000 0.000 0.232 169 R C 2.438 178.587 176.300 -0.253 0.000 1.126 169 R CA 1.396 57.374 56.100 -0.202 0.000 0.963 169 R CB -0.463 29.736 30.300 -0.170 0.000 0.858 169 R HN 0.402 nan 8.270 nan 0.000 0.435 170 R N 0.344 120.633 120.500 -0.352 0.000 2.094 170 R HA -0.207 4.133 4.340 0.000 0.000 0.239 170 R C 1.928 178.116 176.300 -0.187 0.000 1.137 170 R CA 1.834 57.723 56.100 -0.352 0.000 0.943 170 R CB -0.311 29.631 30.300 -0.597 0.000 0.850 170 R HN 0.196 nan 8.270 nan 0.000 0.433 171 Y N 0.894 121.084 120.300 -0.183 0.000 2.165 171 Y HA -0.181 4.370 4.550 0.000 0.000 0.286 171 Y C 2.262 177.803 175.900 -0.598 0.000 1.155 171 Y CA 0.876 58.769 58.100 -0.345 0.000 1.164 171 Y CB -0.773 37.459 38.460 -0.381 0.000 0.978 171 Y HN 0.087 nan 8.280 nan 0.000 0.513 172 L N -0.465 120.567 121.223 -0.318 0.000 2.093 172 L HA -0.193 4.148 4.340 0.000 0.000 0.208 172 L C 2.485 179.165 176.870 -0.317 0.000 1.085 172 L CA 1.604 56.201 54.840 -0.406 0.000 0.755 172 L CB -0.382 41.436 42.059 -0.402 0.000 0.904 172 L HN 0.124 nan 8.230 nan 0.000 0.435 173 E N 0.833 120.895 120.200 -0.231 0.000 2.028 173 E HA -0.197 4.153 4.350 0.000 0.000 0.191 173 E C 1.797 178.314 176.600 -0.139 0.000 0.988 173 E CA 1.729 58.030 56.400 -0.164 0.000 0.799 173 E CB -0.176 29.443 29.700 -0.135 0.000 0.755 173 E HN 0.410 nan 8.360 nan 0.000 0.447 174 N N -0.867 117.767 118.700 -0.111 0.000 2.205 174 N HA -0.112 4.628 4.740 0.000 0.000 0.186 174 N C 1.122 176.596 175.510 -0.060 0.000 1.015 174 N CA 0.912 53.951 53.050 -0.019 0.000 0.862 174 N CB -0.136 38.422 38.487 0.118 0.000 0.986 174 N HN 0.236 nan 8.380 nan 0.000 0.429 175 G N 1.029 109.620 108.800 -0.349 0.000 3.707 175 G HA2 0.011 3.972 3.960 0.000 0.000 0.286 175 G HA3 0.011 3.972 3.960 0.000 0.000 0.286 175 G C 1.042 175.724 174.900 -0.364 0.000 1.112 175 G CA -0.386 44.377 45.100 -0.562 0.000 0.861 175 G HN 0.300 nan 8.290 nan 0.000 0.534 176 K N 0.521 120.790 120.400 -0.219 0.000 2.152 176 K HA -0.100 4.220 4.320 0.000 0.000 0.206 176 K C 1.547 178.092 176.600 -0.090 0.000 1.048 176 K CA 1.480 57.674 56.287 -0.154 0.000 0.933 176 K CB -0.144 32.292 32.500 -0.106 0.000 0.721 176 K HN 0.331 nan 8.250 nan 0.000 0.447 177 E N 0.479 120.643 120.200 -0.060 0.000 2.265 177 E HA -0.128 4.222 4.350 0.000 0.000 0.196 177 E C 1.510 178.097 176.600 -0.022 0.000 0.996 177 E CA 1.668 58.055 56.400 -0.022 0.000 0.832 177 E CB 0.031 29.733 29.700 0.002 0.000 0.756 177 E HN 0.756 nan 8.360 nan 0.000 0.491 178 T N -2.088 112.434 114.554 -0.054 0.000 3.125 178 T HA 0.129 4.479 4.350 0.000 0.000 0.252 178 T C 1.974 176.617 174.700 -0.094 0.000 0.981 178 T CA -0.378 61.679 62.100 -0.071 0.000 1.069 178 T CB -0.433 68.416 68.868 -0.032 0.000 1.091 178 T HN -0.027 nan 8.240 nan 0.000 0.460 179 L N 0.957 122.098 121.223 -0.137 0.000 2.131 179 L HA 0.024 4.364 4.340 0.000 0.000 0.210 179 L C 2.288 179.198 176.870 0.068 0.000 1.092 179 L CA 1.363 56.157 54.840 -0.077 0.000 0.759 179 L CB -0.609 41.255 42.059 -0.325 0.000 0.903 179 L HN 0.369 nan 8.230 nan 0.000 0.435 180 Q N -0.161 119.643 119.800 0.007 0.000 2.201 180 Q HA 0.148 4.488 4.340 0.000 0.000 0.217 180 Q C 0.128 176.197 176.000 0.115 0.000 0.860 180 Q CA -0.080 55.779 55.803 0.093 0.000 0.984 180 Q CB 0.570 29.313 28.738 0.009 0.000 1.095 180 Q HN 0.246 nan 8.270 nan 0.000 0.477 181 R N 0.905 121.484 120.500 0.131 0.000 2.409 181 R HA 0.547 4.887 4.340 0.000 0.000 0.313 181 R C -1.264 175.187 176.300 0.252 0.000 0.953 181 R CA -0.244 55.940 56.100 0.140 0.000 0.849 181 R CB 1.189 31.536 30.300 0.078 0.000 1.171 181 R HN 0.078 nan 8.270 nan 0.000 0.458 182 A N 3.944 126.919 122.820 0.258 0.000 2.328 182 A HA 0.278 4.598 4.320 0.000 0.000 0.284 182 A C -0.829 176.947 177.584 0.318 0.000 1.160 182 A CA -0.514 51.734 52.037 0.351 0.000 0.818 182 A CB 0.570 19.730 19.000 0.266 0.000 1.087 182 A HN 0.713 nan 8.150 nan 0.000 0.504 183 D N 4.326 124.959 120.400 0.388 0.000 2.349 183 D HA 0.396 5.037 4.640 0.000 0.000 0.232 183 D C -2.460 173.978 176.300 0.230 0.000 1.071 183 D CA -1.012 53.148 54.000 0.267 0.000 0.832 183 D CB 1.621 42.565 40.800 0.240 0.000 1.086 183 D HN 0.324 nan 8.370 nan 0.000 0.504 184 P HA 0.195 nan 4.420 nan 0.000 0.274 184 P C -2.608 174.696 177.300 0.007 0.000 1.237 184 P CA -1.389 61.740 63.100 0.048 0.000 0.793 184 P CB 0.062 31.819 31.700 0.096 0.000 0.977 185 P HA 0.170 nan 4.420 nan 0.000 0.271 185 P C -0.577 176.782 177.300 0.098 0.000 1.216 185 P CA 0.061 63.197 63.100 0.060 0.000 0.771 185 P CB 0.389 32.012 31.700 -0.129 0.000 0.864 186 K N 1.691 122.188 120.400 0.161 0.000 2.312 186 K HA 0.376 4.696 4.320 0.000 0.000 0.287 186 K C 0.627 177.354 176.600 0.212 0.000 1.062 186 K CA -0.072 56.304 56.287 0.149 0.000 0.934 186 K CB 0.245 32.825 32.500 0.134 0.000 1.027 186 K HN 0.484 nan 8.250 nan 0.000 0.478 187 T N 0.467 115.136 114.554 0.192 0.000 2.908 187 T HA 0.598 4.948 4.350 0.000 0.000 0.290 187 T C -0.658 174.241 174.700 0.332 0.000 1.034 187 T CA -0.940 61.301 62.100 0.235 0.000 1.010 187 T CB 1.325 70.259 68.868 0.110 0.000 1.068 187 T HN 0.787 nan 8.240 nan 0.000 0.481 188 H N -1.018 118.172 119.070 0.200 0.000 2.967 188 H HA 0.607 5.163 4.556 0.000 0.000 0.318 188 H C -2.166 173.349 175.328 0.312 0.000 1.375 188 H CA -0.934 55.234 56.048 0.200 0.000 1.132 188 H CB 0.913 30.761 29.762 0.145 0.000 1.848 188 H HN 0.582 nan 8.280 nan 0.000 0.524 189 V N 1.908 121.991 119.914 0.282 0.000 2.513 189 V HA 0.466 4.586 4.120 0.000 0.000 0.299 189 V C 0.483 176.806 176.094 0.381 0.000 1.035 189 V CA -0.104 62.394 62.300 0.330 0.000 0.889 189 V CB 1.535 33.635 31.823 0.461 0.000 0.988 189 V HN 1.044 nan 8.190 nan 0.000 0.440 190 T N 0.448 115.178 114.554 0.293 0.000 2.950 190 T HA 0.569 4.919 4.350 0.000 0.000 0.288 190 T C -0.769 173.803 174.700 -0.214 0.000 1.035 190 T CA -0.631 61.547 62.100 0.131 0.000 1.028 190 T CB 1.884 70.884 68.868 0.221 0.000 1.109 190 T HN 0.767 nan 8.240 nan 0.000 0.514 191 H N 0.876 119.515 119.070 -0.717 0.000 2.689 191 H HA 0.359 4.915 4.556 0.000 0.000 0.346 191 H C -1.544 173.266 175.328 -0.862 0.000 1.037 191 H CA -0.504 54.985 56.048 -0.931 0.000 1.234 191 H CB 1.157 29.935 29.762 -1.640 0.000 1.572 191 H HN 0.899 nan 8.280 nan 0.000 0.524 192 H N 5.167 123.822 119.070 -0.690 0.000 2.953 192 H HA 0.270 4.826 4.556 0.000 0.000 0.290 192 H C -2.543 172.481 175.328 -0.506 0.000 1.113 192 H CA -1.678 54.116 56.048 -0.424 0.000 1.454 192 H CB 1.315 30.910 29.762 -0.279 0.000 1.525 192 H HN 0.481 nan 8.280 nan 0.000 0.505 193 P HA -0.047 nan 4.420 nan 0.000 0.264 193 P C 0.939 178.159 177.300 -0.134 0.000 1.183 193 P CA 0.239 63.201 63.100 -0.230 0.000 0.763 193 P CB 0.895 32.546 31.700 -0.082 0.000 0.807 194 I N -0.150 120.347 120.570 -0.121 0.000 4.032 194 I HA 0.202 4.372 4.170 0.000 0.000 0.313 194 I C 0.372 176.464 176.117 -0.041 0.000 1.272 194 I CA 0.251 61.503 61.300 -0.080 0.000 1.307 194 I CB 0.123 38.068 38.000 -0.093 0.000 1.155 194 I HN 0.337 nan 8.210 nan 0.000 0.431 195 S N 0.000 115.687 115.700 -0.022 0.000 2.727 195 S HA 0.320 4.790 4.470 0.000 0.000 0.278 195 S C -0.320 174.318 174.600 0.063 0.000 1.186 195 S CA -0.442 57.771 58.200 0.022 0.000 0.836 195 S CB 1.577 64.791 63.200 0.024 0.000 1.186 195 S HN 0.022 nan 8.310 nan 0.000 0.499 196 D N 0.180 120.665 120.400 0.143 0.000 2.310 196 D HA 0.053 4.693 4.640 0.000 0.000 0.212 196 D C 0.979 177.324 176.300 0.074 0.000 0.965 196 D CA 1.476 55.559 54.000 0.139 0.000 0.879 196 D CB -0.248 40.670 40.800 0.197 0.000 0.921 196 D HN 0.630 nan 8.370 nan 0.000 0.510 197 H N -0.641 118.419 119.070 -0.017 0.000 2.750 197 H HA 0.361 4.917 4.556 0.000 0.000 0.263 197 H C 0.109 175.418 175.328 -0.032 0.000 0.964 197 H CA 0.132 56.171 56.048 -0.015 0.000 1.205 197 H CB 0.929 30.683 29.762 -0.013 0.000 1.454 197 H HN 0.035 nan 8.280 nan 0.000 0.503 198 E N -0.262 119.967 120.200 0.048 0.000 2.367 198 E HA 0.741 5.091 4.350 0.000 0.000 0.273 198 E C -1.173 175.357 176.600 -0.118 0.000 0.903 198 E CA -1.064 55.312 56.400 -0.041 0.000 0.764 198 E CB 3.019 32.691 29.700 -0.047 0.000 1.252 198 E HN 0.171 nan 8.360 nan 0.000 0.446 199 A N 1.083 123.776 122.820 -0.212 0.000 2.539 199 A HA 0.637 4.957 4.320 0.000 0.000 0.296 199 A C -0.846 176.487 177.584 -0.419 0.000 1.073 199 A CA -0.674 51.135 52.037 -0.381 0.000 0.700 199 A CB 1.863 20.515 19.000 -0.579 0.000 1.296 199 A HN 0.420 nan 8.150 nan 0.000 0.405 200 T N 2.206 116.506 114.554 -0.423 0.000 2.771 200 T HA 0.513 4.863 4.350 0.000 0.000 0.291 200 T C -0.264 174.189 174.700 -0.412 0.000 0.954 200 T CA 0.099 61.978 62.100 -0.369 0.000 1.045 200 T CB 0.096 68.809 68.868 -0.258 0.000 0.917 200 T HN 0.407 nan 8.240 nan 0.000 0.484 201 L N 3.814 124.753 121.223 -0.474 0.000 2.282 201 L HA 0.571 4.911 4.340 0.000 0.000 0.288 201 L C 0.425 177.201 176.870 -0.157 0.000 1.033 201 L CA -0.706 53.907 54.840 -0.377 0.000 0.807 201 L CB 1.285 42.964 42.059 -0.634 0.000 1.209 201 L HN 0.426 nan 8.230 nan 0.000 0.423 202 R N 2.895 123.440 120.500 0.076 0.000 2.393 202 R HA 0.415 4.756 4.340 0.000 0.000 0.315 202 R C -1.262 175.168 176.300 0.217 0.000 0.952 202 R CA -0.462 55.672 56.100 0.056 0.000 0.842 202 R CB 1.596 31.724 30.300 -0.287 0.000 1.163 202 R HN 0.693 nan 8.270 nan 0.000 0.450 203 c N 6.655 125.429 118.600 0.290 0.000 2.265 203 c HA 0.532 5.103 4.570 0.000 0.000 0.332 203 c C -0.890 173.184 174.090 -0.027 0.000 1.248 203 c CA -0.654 55.730 56.329 0.092 0.000 1.727 203 c CB -0.685 41.668 42.510 -0.262 0.000 2.348 203 c HN 0.882 nan 8.230 nan 0.000 0.519 204 W N 4.354 125.629 121.300 -0.041 0.000 2.496 204 W HA 0.609 5.269 4.660 0.000 0.000 0.327 204 W C 0.048 176.625 176.519 0.096 0.000 1.086 204 W CA -0.382 56.991 57.345 0.047 0.000 1.222 204 W CB 1.376 30.761 29.460 -0.125 0.000 1.304 204 W HN 0.904 nan 8.180 nan 0.000 0.547 205 A N 4.412 127.492 122.820 0.433 0.000 2.335 205 A HA 0.872 5.192 4.320 0.000 0.000 0.304 205 A C -1.412 176.544 177.584 0.621 0.000 1.118 205 A CA -0.604 51.653 52.037 0.367 0.000 0.757 205 A CB 0.611 19.643 19.000 0.054 0.000 1.188 205 A HN 0.683 nan 8.150 nan 0.000 0.460 206 L N 1.307 122.843 121.223 0.522 0.000 2.354 206 L HA 0.725 5.065 4.340 0.000 0.000 0.264 206 L C 1.151 178.211 176.870 0.317 0.000 1.008 206 L CA -0.258 54.828 54.840 0.409 0.000 0.819 206 L CB 2.152 44.386 42.059 0.292 0.000 1.339 206 L HN 1.265 nan 8.230 nan 0.000 0.420 207 G N 1.581 110.462 108.800 0.134 0.000 2.160 207 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 207 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 207 G C -0.224 174.750 174.900 0.125 0.000 1.008 207 G CA 0.565 45.709 45.100 0.074 0.000 0.724 207 G HN 0.559 nan 8.290 nan 0.000 0.514 208 F N -1.142 118.870 119.950 0.103 0.000 2.377 208 F HA 0.840 5.367 4.527 0.000 0.000 0.328 208 F C -0.196 175.793 175.800 0.316 0.000 1.094 208 F CA -2.575 55.455 58.000 0.049 0.000 1.093 208 F CB 1.064 39.895 39.000 -0.282 0.000 1.214 208 F HN 0.176 nan 8.300 nan 0.000 0.518 209 Y N 3.600 124.155 120.300 0.426 0.000 2.442 209 Y HA 0.493 5.043 4.550 0.000 0.000 0.330 209 Y C -2.930 173.303 175.900 0.555 0.000 1.100 209 Y CA -2.523 55.867 58.100 0.482 0.000 1.034 209 Y CB 2.263 40.908 38.460 0.307 0.000 1.285 209 Y HN 0.525 nan 8.280 nan 0.000 0.440 210 P HA 0.250 nan 4.420 nan 0.000 0.297 210 P C -0.149 177.123 177.300 -0.046 0.000 1.303 210 P CA 0.303 62.986 63.100 -0.695 0.000 0.753 210 P CB 0.994 32.325 31.700 -0.615 0.000 1.281 211 A N -1.121 121.463 122.820 -0.393 0.000 2.014 211 A HA -0.079 4.241 4.320 0.000 0.000 0.218 211 A C 1.123 178.707 177.584 0.001 0.000 1.163 211 A CA 0.950 52.685 52.037 -0.504 0.000 0.652 211 A CB -1.097 17.148 19.000 -1.258 0.000 0.808 211 A HN 0.603 nan 8.150 nan 0.000 0.449 212 E N 0.346 120.496 120.200 -0.083 0.000 2.366 212 E HA 0.327 4.678 4.350 0.000 0.000 0.266 212 E C -0.591 176.001 176.600 -0.013 0.000 1.015 212 E CA 0.240 56.593 56.400 -0.078 0.000 0.906 212 E CB 0.230 29.846 29.700 -0.141 0.000 0.979 212 E HN 0.203 nan 8.360 nan 0.000 0.443 213 I N 3.467 124.014 120.570 -0.040 0.000 2.908 213 I HA 0.338 4.508 4.170 0.000 0.000 0.300 213 I C -1.363 174.693 176.117 -0.102 0.000 1.385 213 I CA -0.482 60.760 61.300 -0.098 0.000 1.004 213 I CB 2.264 40.055 38.000 -0.347 0.000 1.309 213 I HN 0.609 nan 8.210 nan 0.000 0.449 214 T N 6.990 121.482 114.554 -0.103 0.000 2.840 214 T HA 0.644 4.994 4.350 0.000 0.000 0.287 214 T C -0.549 174.096 174.700 -0.091 0.000 0.991 214 T CA -0.418 61.634 62.100 -0.081 0.000 0.964 214 T CB 1.232 70.064 68.868 -0.059 0.000 0.954 214 T HN 0.320 nan 8.240 nan 0.000 0.438 215 L N 4.045 125.216 121.223 -0.087 0.000 2.333 215 L HA 0.723 5.063 4.340 0.000 0.000 0.280 215 L C 0.145 176.970 176.870 -0.075 0.000 1.004 215 L CA -0.765 54.012 54.840 -0.106 0.000 0.820 215 L CB 1.857 43.849 42.059 -0.111 0.000 1.247 215 L HN 0.775 nan 8.230 nan 0.000 0.416 216 T N -1.970 112.532 114.554 -0.088 0.000 2.933 216 T HA 0.511 4.861 4.350 0.000 0.000 0.305 216 T C -1.340 173.359 174.700 -0.001 0.000 1.092 216 T CA -0.703 61.395 62.100 -0.004 0.000 1.008 216 T CB 1.343 70.215 68.868 0.006 0.000 1.102 216 T HN 0.391 nan 8.240 nan 0.000 0.469 217 W N 1.329 122.714 121.300 0.141 0.000 2.520 217 W HA 0.573 5.233 4.660 0.000 0.000 0.323 217 W C 0.210 176.828 176.519 0.165 0.000 1.062 217 W CA -0.596 56.870 57.345 0.202 0.000 1.215 217 W CB 1.912 31.493 29.460 0.202 0.000 1.340 217 W HN 0.645 nan 8.180 nan 0.000 0.516 218 Q N 2.720 122.820 119.800 0.499 0.000 2.306 218 Q HA 0.494 4.834 4.340 0.000 0.000 0.265 218 Q C -0.566 175.529 176.000 0.158 0.000 1.022 218 Q CA -1.175 54.777 55.803 0.247 0.000 0.853 218 Q CB 2.669 31.499 28.738 0.153 0.000 1.327 218 Q HN 0.350 nan 8.270 nan 0.000 0.449 219 R N 2.033 122.486 120.500 -0.077 0.000 2.393 219 R HA 0.137 4.477 4.340 0.000 0.000 0.315 219 R C -1.056 175.125 176.300 -0.199 0.000 0.952 219 R CA -0.207 55.641 56.100 -0.420 0.000 0.842 219 R CB 0.701 30.645 30.300 -0.592 0.000 1.163 219 R HN 0.675 nan 8.270 nan 0.000 0.450 220 D N 3.694 124.000 120.400 -0.156 0.000 2.708 220 D HA -0.193 4.447 4.640 0.000 0.000 0.236 220 D C 0.740 177.024 176.300 -0.027 0.000 1.146 220 D CA 1.827 55.788 54.000 -0.065 0.000 0.662 220 D CB -1.088 39.672 40.800 -0.067 0.000 1.059 220 D HN 1.084 nan 8.370 nan 0.000 0.428 221 G N 0.010 108.812 108.800 0.002 0.000 2.162 221 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 221 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 221 G C 0.080 174.967 174.900 -0.022 0.000 0.976 221 G CA 0.651 45.756 45.100 0.009 0.000 0.655 221 G HN 0.649 nan 8.290 nan 0.000 0.533 222 E N 0.920 121.106 120.200 -0.023 0.000 2.151 222 E HA 0.439 4.789 4.350 0.000 0.000 0.275 222 E C -0.683 175.916 176.600 -0.001 0.000 0.936 222 E CA -0.933 55.454 56.400 -0.021 0.000 0.777 222 E CB 0.565 30.252 29.700 -0.022 0.000 1.108 222 E HN 0.121 nan 8.360 nan 0.000 0.401 223 D N 3.873 124.269 120.400 -0.006 0.000 2.493 223 D HA -0.041 4.599 4.640 0.000 0.000 0.240 223 D C -0.047 176.289 176.300 0.061 0.000 1.142 223 D CA 0.496 54.511 54.000 0.025 0.000 0.872 223 D CB 0.803 41.602 40.800 -0.001 0.000 1.173 223 D HN 0.404 nan 8.370 nan 0.000 0.467 224 Q N 2.052 121.925 119.800 0.122 0.000 2.579 224 Q HA 0.060 4.400 4.340 0.000 0.000 0.344 224 Q C 1.088 177.155 176.000 0.112 0.000 0.997 224 Q CA -0.088 55.792 55.803 0.128 0.000 0.991 224 Q CB 0.029 28.885 28.738 0.198 0.000 1.279 224 Q HN 0.428 nan 8.270 nan 0.000 0.420 225 T N 0.745 115.344 114.554 0.075 0.000 2.624 225 T HA -0.193 4.157 4.350 0.000 0.000 0.268 225 T C 1.588 176.318 174.700 0.051 0.000 1.041 225 T CA 1.339 63.473 62.100 0.057 0.000 1.159 225 T CB 0.168 69.055 68.868 0.031 0.000 0.863 225 T HN 0.285 nan 8.240 nan 0.000 0.434 226 Q N 0.759 120.583 119.800 0.041 0.000 2.436 226 Q HA -0.008 4.332 4.340 0.000 0.000 0.209 226 Q C 1.108 177.130 176.000 0.037 0.000 0.965 226 Q CA 0.901 56.724 55.803 0.032 0.000 0.910 226 Q CB -0.014 28.739 28.738 0.024 0.000 0.980 226 Q HN 0.640 nan 8.270 nan 0.000 0.491 227 D N -0.457 119.975 120.400 0.053 0.000 2.431 227 D HA 0.069 4.709 4.640 0.000 0.000 0.213 227 D C -0.325 176.009 176.300 0.056 0.000 1.130 227 D CA 0.110 54.139 54.000 0.048 0.000 0.834 227 D CB 0.978 41.810 40.800 0.053 0.000 0.985 227 D HN -0.028 nan 8.370 nan 0.000 0.504 228 T N 1.156 115.762 114.554 0.087 0.000 2.767 228 T HA 0.149 4.499 4.350 0.000 0.000 0.284 228 T C 0.018 174.778 174.700 0.099 0.000 0.973 228 T CA -0.440 61.737 62.100 0.128 0.000 0.996 228 T CB 2.399 71.394 68.868 0.211 0.000 0.927 228 T HN -0.025 nan 8.240 nan 0.000 0.456 229 E N 4.103 124.374 120.200 0.117 0.000 2.152 229 E HA 0.313 4.663 4.350 0.000 0.000 0.285 229 E C -0.990 175.657 176.600 0.078 0.000 1.043 229 E CA -0.390 56.070 56.400 0.099 0.000 0.839 229 E CB 0.440 30.238 29.700 0.163 0.000 1.069 229 E HN 0.513 nan 8.360 nan 0.000 0.399 230 L N 5.854 127.044 121.223 -0.055 0.000 2.313 230 L HA 0.347 4.687 4.340 0.000 0.000 0.283 230 L C -0.088 176.560 176.870 -0.369 0.000 1.013 230 L CA -1.048 53.691 54.840 -0.167 0.000 0.816 230 L CB 1.701 43.706 42.059 -0.090 0.000 1.236 230 L HN 0.476 nan 8.230 nan 0.000 0.419 231 V N 0.550 120.045 119.914 -0.699 0.000 2.904 231 V HA 0.364 4.484 4.120 0.000 0.000 0.305 231 V C 0.177 176.050 176.094 -0.369 0.000 1.067 231 V CA -0.813 61.083 62.300 -0.673 0.000 1.044 231 V CB 1.447 32.616 31.823 -1.091 0.000 1.050 231 V HN 0.877 nan 8.190 nan 0.000 0.475 232 E N 1.814 121.866 120.200 -0.247 0.000 2.413 232 E HA 0.111 4.461 4.350 0.000 0.000 0.263 232 E C -0.108 176.430 176.600 -0.103 0.000 1.015 232 E CA -0.362 55.953 56.400 -0.142 0.000 0.916 232 E CB 0.619 30.259 29.700 -0.099 0.000 0.947 232 E HN 0.883 nan 8.360 nan 0.000 0.440 233 T N 5.085 119.615 114.554 -0.040 0.000 2.934 233 T HA 0.073 4.423 4.350 0.000 0.000 0.306 233 T C 0.035 174.787 174.700 0.087 0.000 1.042 233 T CA 0.178 62.312 62.100 0.057 0.000 1.145 233 T CB 0.111 69.018 68.868 0.065 0.000 0.982 233 T HN 0.465 nan 8.240 nan 0.000 0.544 234 R N 3.068 123.666 120.500 0.164 0.000 2.686 234 R HA 0.562 4.902 4.340 0.000 0.000 0.283 234 R C -3.293 173.141 176.300 0.223 0.000 0.978 234 R CA -2.473 53.725 56.100 0.163 0.000 0.897 234 R CB 1.531 31.882 30.300 0.084 0.000 1.192 234 R HN 0.275 nan 8.270 nan 0.000 0.457 235 P HA 0.097 nan 4.420 nan 0.000 0.276 235 P C -0.091 177.127 177.300 -0.136 0.000 1.230 235 P CA -0.186 62.831 63.100 -0.138 0.000 0.776 235 P CB 1.682 33.332 31.700 -0.084 0.000 0.888 236 A N 2.944 125.624 122.820 -0.233 0.000 2.072 236 A HA 0.335 4.655 4.320 0.000 0.000 0.216 236 A C 1.642 179.163 177.584 -0.104 0.000 1.156 236 A CA 1.210 53.174 52.037 -0.122 0.000 0.701 236 A CB -1.154 17.774 19.000 -0.119 0.000 0.816 236 A HN 0.692 nan 8.150 nan 0.000 0.458 237 G N 0.078 108.788 108.800 -0.149 0.000 2.176 237 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 237 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 237 G C 0.131 174.974 174.900 -0.095 0.000 0.986 237 G CA 0.674 45.713 45.100 -0.101 0.000 0.643 237 G HN 0.837 nan 8.290 nan 0.000 0.522 238 D N -0.398 119.932 120.400 -0.117 0.000 2.559 238 D HA 0.345 4.985 4.640 0.000 0.000 0.234 238 D C 1.249 177.485 176.300 -0.106 0.000 1.226 238 D CA 0.307 54.253 54.000 -0.089 0.000 0.830 238 D CB -0.233 40.526 40.800 -0.068 0.000 1.028 238 D HN 1.149 nan 8.370 nan 0.000 0.492 239 R N -1.559 118.852 120.500 -0.148 0.000 3.415 239 R HA -0.228 4.112 4.340 0.000 0.000 0.433 239 R C -0.326 175.827 176.300 -0.245 0.000 0.524 239 R CA 1.710 57.726 56.100 -0.140 0.000 1.484 239 R CB -2.960 27.284 30.300 -0.093 0.000 2.053 239 R HN 0.320 nan 8.270 nan 0.000 0.346 240 T N -1.561 112.814 114.554 -0.298 0.000 2.862 240 T HA 0.722 5.072 4.350 0.000 0.000 0.276 240 T C 0.036 174.274 174.700 -0.771 0.000 0.974 240 T CA -0.428 61.487 62.100 -0.307 0.000 0.966 240 T CB 0.995 69.790 68.868 -0.122 0.000 1.072 240 T HN 0.206 nan 8.240 nan 0.000 0.538 241 F N -0.433 119.231 119.950 -0.476 0.000 2.631 241 F HA 0.607 5.134 4.527 0.000 0.000 0.328 241 F C 0.320 175.620 175.800 -0.833 0.000 1.067 241 F CA -1.018 56.599 58.000 -0.640 0.000 0.969 241 F CB 2.355 40.916 39.000 -0.732 0.000 1.332 241 F HN 0.581 nan 8.300 nan 0.000 0.490 242 Q N 0.939 120.661 119.800 -0.131 0.000 2.421 242 Q HA 0.632 4.972 4.340 0.000 0.000 0.280 242 Q C -1.495 174.742 176.000 0.394 0.000 1.085 242 Q CA -1.311 54.629 55.803 0.229 0.000 0.807 242 Q CB 3.819 32.722 28.738 0.276 0.000 1.405 242 Q HN 0.523 nan 8.270 nan 0.000 0.419 243 K N 1.344 122.040 120.400 0.494 0.000 2.568 243 K HA 0.495 4.815 4.320 0.000 0.000 0.273 243 K C -1.903 174.780 176.600 0.139 0.000 0.951 243 K CA -0.609 55.800 56.287 0.203 0.000 0.854 243 K CB 1.955 34.587 32.500 0.221 0.000 1.424 243 K HN 0.748 nan 8.250 nan 0.000 0.427 244 W N 0.844 122.049 121.300 -0.160 0.000 2.975 244 W HA 0.835 5.495 4.660 0.000 0.000 0.342 244 W C -1.782 174.616 176.519 -0.202 0.000 1.168 244 W CA -1.155 55.978 57.345 -0.353 0.000 1.141 244 W CB 1.321 30.201 29.460 -0.966 0.000 1.445 244 W HN 0.668 nan 8.180 nan 0.000 0.560 245 A N 1.172 124.198 122.820 0.344 0.000 2.422 245 A HA 0.871 5.191 4.320 0.000 0.000 0.302 245 A C -1.409 176.563 177.584 0.647 0.000 1.041 245 A CA -0.551 51.722 52.037 0.393 0.000 0.708 245 A CB 1.332 20.453 19.000 0.203 0.000 1.257 245 A HN 1.287 nan 8.150 nan 0.000 0.414 246 A N 0.999 124.139 122.820 0.534 0.000 2.435 246 A HA 0.833 5.153 4.320 0.000 0.000 0.304 246 A C -1.200 176.361 177.584 -0.038 0.000 1.064 246 A CA -0.610 51.563 52.037 0.226 0.000 0.727 246 A CB 1.687 20.724 19.000 0.063 0.000 1.284 246 A HN 2.042 nan 8.150 nan 0.000 0.415 247 V N 2.266 121.919 119.914 -0.435 0.000 2.789 247 V HA 0.630 4.750 4.120 0.000 0.000 0.311 247 V C -0.977 174.835 176.094 -0.471 0.000 1.073 247 V CA -0.501 61.514 62.300 -0.475 0.000 0.921 247 V CB 2.132 33.517 31.823 -0.729 0.000 1.009 247 V HN 0.816 nan 8.190 nan 0.000 0.426 248 V N 6.879 126.605 119.914 -0.314 0.000 2.407 248 V HA 0.548 4.668 4.120 0.000 0.000 0.278 248 V C -0.018 175.889 176.094 -0.312 0.000 1.037 248 V CA -0.086 62.042 62.300 -0.285 0.000 0.900 248 V CB 1.391 33.115 31.823 -0.165 0.000 0.983 248 V HN 0.876 nan 8.190 nan 0.000 0.459 249 V N 3.835 123.522 119.914 -0.378 0.000 2.823 249 V HA 0.744 4.864 4.120 0.000 0.000 0.312 249 V C -2.847 173.156 176.094 -0.152 0.000 1.072 249 V CA -2.995 59.078 62.300 -0.378 0.000 0.937 249 V CB 2.024 33.346 31.823 -0.836 0.000 1.013 249 V HN 0.649 nan 8.190 nan 0.000 0.430 250 P HA 0.230 nan 4.420 nan 0.000 0.267 250 P C 0.003 177.312 177.300 0.014 0.000 1.205 250 P CA 0.342 63.451 63.100 0.016 0.000 0.765 250 P CB 0.485 32.221 31.700 0.061 0.000 0.828 251 S N 2.583 118.284 115.700 0.002 0.000 2.593 251 S HA 0.257 4.727 4.470 0.000 0.000 0.300 251 S C 1.645 176.266 174.600 0.035 0.000 1.267 251 S CA 1.218 59.430 58.200 0.019 0.000 1.065 251 S CB -0.619 62.574 63.200 -0.012 0.000 0.807 251 S HN 0.923 nan 8.310 nan 0.000 0.499 252 G N 2.767 111.610 108.800 0.072 0.000 2.175 252 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 252 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 252 G C 0.239 175.199 174.900 0.100 0.000 0.982 252 G CA 0.279 45.423 45.100 0.074 0.000 0.641 252 G HN 0.699 nan 8.290 nan 0.000 0.527 253 E N -0.196 120.081 120.200 0.128 0.000 2.548 253 E HA 0.239 4.589 4.350 0.000 0.000 0.206 253 E C 1.529 178.305 176.600 0.293 0.000 1.005 253 E CA 0.035 56.548 56.400 0.188 0.000 0.951 253 E CB 0.251 30.076 29.700 0.209 0.000 1.035 253 E HN 0.489 nan 8.360 nan 0.000 0.470 254 E N 0.994 121.341 120.200 0.244 0.000 2.118 254 E HA -0.191 4.159 4.350 0.000 0.000 0.195 254 E C 1.670 178.502 176.600 0.386 0.000 0.992 254 E CA 0.970 57.544 56.400 0.288 0.000 0.804 254 E CB 0.079 30.001 29.700 0.368 0.000 0.741 254 E HN 0.069 nan 8.360 nan 0.000 0.458 255 Q N -0.053 119.921 119.800 0.291 0.000 2.488 255 Q HA 0.003 4.343 4.340 0.000 0.000 0.211 255 Q C 1.305 177.431 176.000 0.209 0.000 0.967 255 Q CA 0.654 56.595 55.803 0.229 0.000 0.926 255 Q CB 0.078 28.896 28.738 0.134 0.000 0.992 255 Q HN 0.277 nan 8.270 nan 0.000 0.506 256 R N -0.993 119.641 120.500 0.223 0.000 2.313 256 R HA 0.042 4.382 4.340 0.000 0.000 0.199 256 R C -0.204 176.085 176.300 -0.018 0.000 0.958 256 R CA 0.160 56.302 56.100 0.069 0.000 1.047 256 R CB 0.319 30.601 30.300 -0.030 0.000 0.955 256 R HN 0.099 nan 8.270 nan 0.000 0.481 257 Y N 0.202 120.613 120.300 0.185 0.000 2.360 257 Y HA 0.252 4.802 4.550 0.000 0.000 0.337 257 Y C 0.400 176.566 175.900 0.444 0.000 1.039 257 Y CA -0.774 57.498 58.100 0.286 0.000 1.109 257 Y CB 1.963 40.501 38.460 0.131 0.000 1.201 257 Y HN -0.127 nan 8.280 nan 0.000 0.458 258 T N -0.664 114.260 114.554 0.617 0.000 2.893 258 T HA 0.456 4.806 4.350 0.000 0.000 0.293 258 T C -0.967 173.825 174.700 0.154 0.000 1.027 258 T CA -0.839 61.471 62.100 0.351 0.000 0.988 258 T CB 1.084 70.048 68.868 0.160 0.000 1.043 258 T HN 0.757 nan 8.240 nan 0.000 0.461 259 c N 4.099 122.443 118.600 -0.427 0.000 2.341 259 c HA 0.604 5.174 4.570 0.000 0.000 0.338 259 c C -0.344 173.402 174.090 -0.573 0.000 1.257 259 c CA -0.323 55.502 56.329 -0.840 0.000 1.883 259 c CB -0.705 41.071 42.510 -1.224 0.000 2.334 259 c HN 0.996 nan 8.230 nan 0.000 0.524 260 H N 4.045 122.942 119.070 -0.289 0.000 2.529 260 H HA 0.546 5.102 4.556 0.000 0.000 0.348 260 H C -0.942 174.291 175.328 -0.158 0.000 1.079 260 H CA -0.390 55.564 56.048 -0.157 0.000 1.198 260 H CB 1.888 31.594 29.762 -0.093 0.000 1.521 260 H HN 0.502 nan 8.280 nan 0.000 0.514 261 V N 4.023 123.909 119.914 -0.046 0.000 2.483 261 V HA 0.206 4.326 4.120 0.000 0.000 0.297 261 V C -0.363 175.711 176.094 -0.033 0.000 1.027 261 V CA -0.753 61.504 62.300 -0.071 0.000 0.855 261 V CB 1.889 33.655 31.823 -0.096 0.000 0.995 261 V HN 0.730 nan 8.190 nan 0.000 0.424 262 Q N 3.160 122.937 119.800 -0.038 0.000 2.331 262 Q HA 0.703 5.043 4.340 0.000 0.000 0.267 262 Q C -1.156 174.848 176.000 0.006 0.000 1.006 262 Q CA -0.633 55.160 55.803 -0.016 0.000 0.818 262 Q CB 2.637 31.359 28.738 -0.026 0.000 1.276 262 Q HN 0.875 nan 8.270 nan 0.000 0.450 263 H N -0.110 118.907 119.070 -0.088 0.000 3.046 263 H HA 0.059 4.615 4.556 0.000 0.000 0.363 263 H C 0.096 175.403 175.328 -0.035 0.000 1.203 263 H CA -0.401 55.593 56.048 -0.089 0.000 1.169 263 H CB 1.630 31.315 29.762 -0.128 0.000 1.851 263 H HN 0.752 nan 8.280 nan 0.000 0.546 264 E N 2.412 122.325 120.200 -0.478 0.000 2.219 264 E HA -0.132 4.218 4.350 0.000 0.000 0.198 264 E C 1.266 177.863 176.600 -0.006 0.000 0.998 264 E CA 1.460 57.719 56.400 -0.235 0.000 0.818 264 E CB -0.298 29.218 29.700 -0.307 0.000 0.741 264 E HN 0.815 nan 8.360 nan 0.000 0.477 265 G N 0.614 109.562 108.800 0.247 0.000 2.920 265 G HA2 0.073 4.033 3.960 0.000 0.000 0.208 265 G HA3 0.073 4.033 3.960 0.000 0.000 0.208 265 G C 0.527 175.541 174.900 0.188 0.000 1.159 265 G CA -0.237 45.035 45.100 0.286 0.000 0.784 265 G HN 0.070 nan 8.290 nan 0.000 0.535 266 L N 1.190 122.508 121.223 0.157 0.000 2.289 266 L HA 0.289 4.629 4.340 0.000 0.000 0.285 266 L C -0.841 176.063 176.870 0.058 0.000 1.049 266 L CA -1.897 52.999 54.840 0.093 0.000 0.804 266 L CB 2.097 44.204 42.059 0.079 0.000 1.195 266 L HN -0.069 nan 8.230 nan 0.000 0.428 267 P HA -0.110 nan 4.420 nan 0.000 0.218 267 P C -0.475 176.839 177.300 0.023 0.000 1.149 267 P CA 1.256 64.375 63.100 0.032 0.000 0.817 267 P CB 0.185 31.903 31.700 0.029 0.000 0.785 268 K N -1.713 118.702 120.400 0.024 0.000 2.556 268 K HA 0.602 4.922 4.320 0.000 0.000 0.274 268 K C -3.303 173.310 176.600 0.020 0.000 0.966 268 K CA -2.472 53.826 56.287 0.019 0.000 0.865 268 K CB 0.558 33.068 32.500 0.017 0.000 1.444 268 K HN -0.346 nan 8.250 nan 0.000 0.433 269 P HA 0.069 nan 4.420 nan 0.000 0.268 269 P C -0.798 176.509 177.300 0.012 0.000 1.208 269 P CA -0.179 62.933 63.100 0.020 0.000 0.777 269 P CB 0.423 32.145 31.700 0.036 0.000 0.875 270 L N 1.488 122.705 121.223 -0.010 0.000 2.331 270 L HA 0.495 4.835 4.340 0.000 0.000 0.275 270 L C 0.233 177.038 176.870 -0.108 0.000 1.022 270 L CA -0.340 54.476 54.840 -0.040 0.000 0.812 270 L CB 1.702 43.737 42.059 -0.039 0.000 1.257 270 L HN 0.285 nan 8.230 nan 0.000 0.435 271 T N 3.228 117.695 114.554 -0.145 0.000 2.840 271 T HA 0.618 4.969 4.350 0.000 0.000 0.287 271 T C -0.613 173.971 174.700 -0.194 0.000 0.991 271 T CA -0.431 61.485 62.100 -0.306 0.000 0.964 271 T CB 1.362 70.071 68.868 -0.264 0.000 0.954 271 T HN 0.111 nan 8.240 nan 0.000 0.438 272 L N 3.748 124.839 121.223 -0.220 0.000 2.342 272 L HA 0.738 5.079 4.340 0.000 0.000 0.271 272 L C 0.308 177.179 176.870 0.001 0.000 1.008 272 L CA -0.714 54.077 54.840 -0.082 0.000 0.818 272 L CB 1.663 43.688 42.059 -0.056 0.000 1.296 272 L HN 0.594 nan 8.230 nan 0.000 0.427 273 R N 0.078 120.642 120.500 0.106 0.000 2.888 273 R HA 0.564 4.904 4.340 0.000 0.000 0.264 273 R C -1.266 175.215 176.300 0.303 0.000 1.045 273 R CA -0.919 55.326 56.100 0.241 0.000 0.962 273 R CB 1.124 31.537 30.300 0.189 0.000 1.210 273 R HN 0.503 nan 8.270 nan 0.000 0.479 274 W N 0.000 121.417 121.300 0.196 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.431 57.345 0.144 0.000 1.226 274 W CB 0.000 29.544 29.460 0.140 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535