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 2bvq_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 0.000 174.857 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 2 S N 0.476 116.125 115.700 -0.085 0.000 2.357 2 S HA 0.095 4.565 4.470 -0.000 0.000 0.221 2 S C 0.996 175.310 174.600 -0.478 0.000 1.031 2 S CA 0.824 58.890 58.200 -0.224 0.000 0.982 2 S CB -0.035 63.083 63.200 -0.136 0.000 0.853 2 S HN 0.662 nan 8.310 nan 0.000 0.458 3 H N -0.542 118.543 119.070 0.025 0.000 2.946 3 H HA 0.543 5.099 4.556 -0.000 0.000 0.365 3 H C -0.853 174.511 175.328 0.060 0.000 1.197 3 H CA -0.430 55.643 56.048 0.042 0.000 1.131 3 H CB 1.761 31.544 29.762 0.034 0.000 1.849 3 H HN 0.370 nan 8.280 nan 0.000 0.555 4 S N 1.002 116.832 115.700 0.217 0.000 2.569 4 S HA 0.630 5.100 4.470 -0.000 0.000 0.280 4 S C -0.671 174.051 174.600 0.203 0.000 1.111 4 S CA -0.942 57.363 58.200 0.174 0.000 0.887 4 S CB 2.755 66.030 63.200 0.125 0.000 1.095 4 S HN 0.624 nan 8.310 nan 0.000 0.476 5 M N 1.828 121.547 119.600 0.199 0.000 2.395 5 M HA 0.765 5.245 4.480 -0.000 0.000 0.307 5 M C -1.448 174.944 176.300 0.155 0.000 1.091 5 M CA -0.407 55.036 55.300 0.239 0.000 0.919 5 M CB 1.801 34.584 32.600 0.305 0.000 1.662 5 M HN 0.846 nan 8.290 nan 0.000 0.440 6 R N 2.619 123.155 120.500 0.059 0.000 2.604 6 R HA 0.522 4.862 4.340 -0.000 0.000 0.281 6 R C -2.362 173.642 176.300 -0.494 0.000 1.020 6 R CA -0.363 55.594 56.100 -0.239 0.000 0.899 6 R CB 1.558 31.687 30.300 -0.285 0.000 1.205 6 R HN 0.685 nan 8.270 nan 0.000 0.450 7 Y N 3.268 123.133 120.300 -0.725 0.000 2.360 7 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 7 Y C -0.567 174.771 175.900 -0.938 0.000 1.039 7 Y CA -0.397 57.285 58.100 -0.695 0.000 1.109 7 Y CB 1.368 39.327 38.460 -0.836 0.000 1.201 7 Y HN 0.401 nan 8.280 nan 0.000 0.458 8 F N 2.936 122.846 119.950 -0.067 0.000 2.493 8 F HA 0.492 5.018 4.527 -0.000 0.000 0.329 8 F C -0.877 174.949 175.800 0.042 0.000 1.126 8 F CA -1.285 56.669 58.000 -0.076 0.000 0.937 8 F CB 1.032 40.027 39.000 -0.008 0.000 1.146 8 F HN 0.360 nan 8.300 nan 0.000 0.442 9 Y N 0.957 121.240 120.300 -0.028 0.000 2.429 9 Y HA 0.629 5.178 4.550 -0.000 0.000 0.342 9 Y C -0.063 175.701 175.900 -0.227 0.000 1.004 9 Y CA -1.186 56.748 58.100 -0.276 0.000 1.075 9 Y CB 2.584 40.825 38.460 -0.365 0.000 1.214 9 Y HN 0.373 nan 8.280 nan 0.000 0.455 10 T N 2.444 116.906 114.554 -0.153 0.000 2.881 10 T HA 0.632 4.981 4.350 -0.000 0.000 0.291 10 T C -0.792 173.880 174.700 -0.047 0.000 0.990 10 T CA -0.685 61.382 62.100 -0.054 0.000 0.976 10 T CB 1.226 70.073 68.868 -0.036 0.000 0.970 10 T HN 0.711 nan 8.240 nan 0.000 0.438 11 A N 4.175 127.059 122.820 0.108 0.000 2.318 11 A HA 0.880 5.200 4.320 -0.000 0.000 0.317 11 A C -0.606 177.084 177.584 0.178 0.000 1.159 11 A CA -0.851 51.322 52.037 0.226 0.000 0.799 11 A CB 0.642 19.892 19.000 0.417 0.000 1.194 11 A HN 0.831 nan 8.150 nan 0.000 0.479 12 M N 2.749 122.436 119.600 0.145 0.000 2.165 12 M HA 0.321 4.801 4.480 -0.000 0.000 0.283 12 M C 0.139 176.500 176.300 0.101 0.000 0.978 12 M CA -0.297 55.064 55.300 0.102 0.000 0.948 12 M CB 2.230 34.864 32.600 0.055 0.000 1.599 12 M HN 0.725 nan 8.290 nan 0.000 0.450 13 S N 2.588 118.355 115.700 0.111 0.000 2.617 13 S HA 0.756 5.226 4.470 -0.000 0.000 0.269 13 S C 0.004 174.638 174.600 0.057 0.000 1.292 13 S CA -0.803 57.458 58.200 0.101 0.000 1.010 13 S CB 0.788 64.072 63.200 0.141 0.000 0.944 13 S HN 0.869 nan 8.310 nan 0.000 0.536 14 R N -1.020 119.509 120.500 0.049 0.000 2.797 14 R HA 0.330 4.670 4.340 -0.000 0.000 0.230 14 R C -3.456 172.860 176.300 0.026 0.000 1.591 14 R CA -1.345 54.770 56.100 0.025 0.000 1.501 14 R CB -0.462 29.851 30.300 0.020 0.000 1.524 14 R HN 0.348 nan 8.270 nan 0.000 0.711 15 P HA 0.061 nan 4.420 nan 0.000 0.264 15 P C 0.995 178.307 177.300 0.020 0.000 1.193 15 P CA 1.682 64.801 63.100 0.031 0.000 0.763 15 P CB 1.009 32.732 31.700 0.038 0.000 0.810 16 G N 3.186 111.997 108.800 0.019 0.000 2.225 16 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 16 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 16 G C 0.685 175.592 174.900 0.012 0.000 0.988 16 G CA -0.255 44.853 45.100 0.014 0.000 0.625 16 G HN 0.567 nan 8.290 nan 0.000 0.527 17 R N 0.419 120.928 120.500 0.014 0.000 2.748 17 R HA 0.492 4.831 4.340 -0.000 0.000 0.395 17 R C 1.128 177.439 176.300 0.018 0.000 1.128 17 R CA 0.435 56.543 56.100 0.013 0.000 1.042 17 R CB 0.523 30.829 30.300 0.009 0.000 1.392 17 R HN 1.448 nan 8.270 nan 0.000 0.582 18 G N 1.164 109.976 108.800 0.020 0.000 2.681 18 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.220 18 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.220 18 G C -0.551 174.369 174.900 0.034 0.000 1.353 18 G CA -0.796 44.319 45.100 0.024 0.000 0.872 18 G HN 0.184 nan 8.290 nan 0.000 0.557 19 E N 1.013 121.236 120.200 0.038 0.000 2.392 19 E HA 0.375 4.725 4.350 -0.000 0.000 0.259 19 E C -1.919 174.722 176.600 0.068 0.000 1.108 19 E CA -1.229 55.202 56.400 0.050 0.000 0.916 19 E CB 0.123 29.852 29.700 0.048 0.000 0.989 19 E HN 0.259 nan 8.360 nan 0.000 0.432 20 P HA 0.016 nan 4.420 nan 0.000 0.265 20 P C -0.138 177.242 177.300 0.133 0.000 1.193 20 P CA 0.297 63.464 63.100 0.111 0.000 0.765 20 P CB 0.410 32.193 31.700 0.138 0.000 0.823 21 R N 3.112 123.682 120.500 0.117 0.000 2.537 21 R HA 0.241 4.581 4.340 -0.000 0.000 0.280 21 R C -0.851 175.571 176.300 0.203 0.000 1.058 21 R CA -0.066 56.109 56.100 0.126 0.000 1.057 21 R CB -0.045 30.296 30.300 0.068 0.000 0.973 21 R HN 0.380 nan 8.270 nan 0.000 0.438 22 F N 6.776 126.779 119.950 0.088 0.000 2.427 22 F HA 0.439 4.966 4.527 -0.000 0.000 0.348 22 F C -1.009 174.870 175.800 0.133 0.000 1.125 22 F CA -0.923 57.137 58.000 0.099 0.000 0.989 22 F CB 0.849 39.909 39.000 0.101 0.000 1.165 22 F HN 0.350 nan 8.300 nan 0.000 0.442 23 I N 5.965 126.254 120.570 -0.468 0.000 2.465 23 I HA 0.768 4.938 4.170 -0.000 0.000 0.291 23 I C -1.514 174.295 176.117 -0.513 0.000 1.014 23 I CA -0.499 60.595 61.300 -0.344 0.000 1.093 23 I CB 1.528 39.448 38.000 -0.135 0.000 1.267 23 I HN 0.767 nan 8.210 nan 0.000 0.431 24 A N 7.029 129.703 122.820 -0.244 0.000 2.355 24 A HA 0.745 5.065 4.320 -0.000 0.000 0.317 24 A C -1.605 176.049 177.584 0.118 0.000 1.094 24 A CA -0.511 51.512 52.037 -0.023 0.000 0.764 24 A CB 1.917 20.932 19.000 0.024 0.000 1.230 24 A HN 0.559 nan 8.150 nan 0.000 0.448 25 V N 1.297 121.328 119.914 0.195 0.000 2.876 25 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 25 V C 0.202 176.355 176.094 0.099 0.000 1.085 25 V CA 0.294 62.660 62.300 0.109 0.000 0.945 25 V CB 2.208 34.105 31.823 0.123 0.000 1.017 25 V HN 1.456 nan 8.190 nan 0.000 0.428 26 G N 3.773 112.393 108.800 -0.300 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 -2.113 172.551 174.900 -0.392 0.000 1.257 26 G CA -0.417 44.287 45.100 -0.661 0.000 0.962 26 G HN 0.604 nan 8.290 nan 0.000 0.483 27 Y N 0.196 120.556 120.300 0.100 0.000 2.477 27 Y HA 0.485 5.035 4.550 -0.000 0.000 0.347 27 Y C -0.093 176.095 175.900 0.479 0.000 0.981 27 Y CA -0.735 57.595 58.100 0.383 0.000 1.033 27 Y CB 2.886 41.553 38.460 0.346 0.000 1.245 27 Y HN 0.370 nan 8.280 nan 0.000 0.455 28 V N 4.622 124.901 119.914 0.609 0.000 2.370 28 V HA 0.249 4.369 4.120 -0.000 0.000 0.283 28 V C -0.131 176.213 176.094 0.416 0.000 1.023 28 V CA -0.670 61.864 62.300 0.391 0.000 0.857 28 V CB 0.726 32.651 31.823 0.171 0.000 0.985 28 V HN 0.981 nan 8.190 nan 0.000 0.443 29 D N 3.559 124.164 120.400 0.341 0.000 3.740 29 D HA -0.246 4.394 4.640 -0.000 0.000 0.147 29 D C 0.493 176.993 176.300 0.333 0.000 0.885 29 D CA 1.833 56.007 54.000 0.289 0.000 1.051 29 D CB -0.316 40.670 40.800 0.310 0.000 0.480 29 D HN 0.707 nan 8.370 nan 0.000 0.469 30 D N 0.620 121.243 120.400 0.371 0.000 2.427 30 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 30 D C -0.306 176.426 176.300 0.719 0.000 1.157 30 D CA 0.361 54.627 54.000 0.445 0.000 0.828 30 D CB 0.213 41.144 40.800 0.218 0.000 0.974 30 D HN 0.057 nan 8.370 nan 0.000 0.498 31 T N 1.120 116.087 114.554 0.689 0.000 2.770 31 T HA 0.153 4.503 4.350 -0.000 0.000 0.297 31 T C 0.110 175.018 174.700 0.347 0.000 0.997 31 T CA -0.511 61.903 62.100 0.523 0.000 0.949 31 T CB 2.043 71.210 68.868 0.498 0.000 0.941 31 T HN -0.011 nan 8.240 nan 0.000 0.457 32 Q N 2.859 122.632 119.800 -0.045 0.000 2.313 32 Q HA 0.244 4.583 4.340 -0.000 0.000 0.266 32 Q C -0.105 175.801 176.000 -0.155 0.000 0.989 32 Q CA -0.143 55.321 55.803 -0.563 0.000 0.890 32 Q CB 0.310 28.590 28.738 -0.764 0.000 1.200 32 Q HN 0.825 nan 8.270 nan 0.000 0.396 33 F N 2.351 122.107 119.950 -0.323 0.000 2.784 33 F HA 0.520 5.047 4.527 -0.000 0.000 0.323 33 F C -0.716 174.956 175.800 -0.214 0.000 1.085 33 F CA -0.402 57.380 58.000 -0.364 0.000 1.196 33 F CB 0.705 39.366 39.000 -0.565 0.000 1.053 33 F HN 0.248 nan 8.300 nan 0.000 0.578 34 V N 1.403 120.970 119.914 -0.578 0.000 3.178 34 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 34 V C -1.406 174.566 176.094 -0.202 0.000 1.262 34 V CA -0.896 61.219 62.300 -0.308 0.000 1.030 34 V CB 2.803 34.374 31.823 -0.421 0.000 1.074 34 V HN 0.422 nan 8.190 nan 0.000 0.438 35 R N 2.848 123.332 120.500 -0.027 0.000 2.604 35 R HA 0.597 4.937 4.340 -0.000 0.000 0.270 35 R C -2.673 173.715 176.300 0.145 0.000 1.052 35 R CA -0.427 55.684 56.100 0.018 0.000 0.902 35 R CB 2.176 32.452 30.300 -0.041 0.000 1.233 35 R HN 0.604 nan 8.270 nan 0.000 0.455 36 F N 2.300 122.246 119.950 -0.007 0.000 2.569 36 F HA 0.443 4.970 4.527 -0.000 0.000 0.312 36 F C -1.629 174.163 175.800 -0.013 0.000 1.109 36 F CA -0.512 57.498 58.000 0.018 0.000 0.919 36 F CB 2.185 41.226 39.000 0.069 0.000 1.211 36 F HN 0.651 nan 8.300 nan 0.000 0.446 37 D N 2.484 122.542 120.400 -0.571 0.000 2.736 37 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 37 D C 0.271 176.303 176.300 -0.447 0.000 1.304 37 D CA -0.126 53.684 54.000 -0.317 0.000 0.934 37 D CB 2.002 42.681 40.800 -0.201 0.000 1.382 37 D HN 0.489 nan 8.370 nan 0.000 0.571 38 S N 2.137 117.765 115.700 -0.119 0.000 2.507 38 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 38 S C 0.958 175.528 174.600 -0.051 0.000 0.988 38 S CA 0.531 58.718 58.200 -0.021 0.000 0.944 38 S CB 0.152 63.503 63.200 0.251 0.000 0.762 38 S HN 0.353 nan 8.310 nan 0.000 0.526 39 D N 2.188 122.549 120.400 -0.064 0.000 2.347 39 D HA 0.354 4.994 4.640 -0.000 0.000 0.213 39 D C 0.974 177.224 176.300 -0.084 0.000 0.985 39 D CA 0.519 54.486 54.000 -0.054 0.000 0.879 39 D CB -0.286 40.493 40.800 -0.034 0.000 0.919 39 D HN 0.591 nan 8.370 nan 0.000 0.526 40 A N 0.600 123.337 122.820 -0.138 0.000 2.555 40 A HA 0.291 4.611 4.320 -0.000 0.000 0.233 40 A C 1.757 179.281 177.584 -0.099 0.000 1.060 40 A CA 0.560 52.517 52.037 -0.133 0.000 0.759 40 A CB 0.312 19.197 19.000 -0.192 0.000 0.995 40 A HN 0.178 nan 8.150 nan 0.000 0.506 41 A N 1.800 124.574 122.820 -0.077 0.000 1.892 41 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 41 A C 1.470 179.020 177.584 -0.056 0.000 1.188 41 A CA 2.116 54.119 52.037 -0.056 0.000 0.631 41 A CB -0.729 18.242 19.000 -0.047 0.000 0.822 41 A HN 2.007 nan 8.150 nan 0.000 0.447 42 S N -0.079 115.580 115.700 -0.068 0.000 2.653 42 S HA 0.579 5.049 4.470 -0.000 0.000 0.272 42 S C -3.137 171.406 174.600 -0.095 0.000 1.221 42 S CA -1.599 56.565 58.200 -0.060 0.000 1.149 42 S CB 1.214 64.391 63.200 -0.038 0.000 1.029 42 S HN 0.110 nan 8.310 nan 0.000 0.481 43 P HA 0.467 nan 4.420 nan 0.000 0.271 43 P C -0.612 176.637 177.300 -0.084 0.000 1.233 43 P CA -0.190 62.733 63.100 -0.295 0.000 0.764 43 P CB 0.409 31.857 31.700 -0.421 0.000 0.825 44 R N 1.848 122.309 120.500 -0.065 0.000 2.799 44 R HA 0.707 5.047 4.340 -0.000 0.000 0.270 44 R C -0.720 175.777 176.300 0.329 0.000 1.010 44 R CA -1.263 54.962 56.100 0.209 0.000 0.916 44 R CB 0.334 30.711 30.300 0.129 0.000 1.228 44 R HN 0.162 nan 8.270 nan 0.000 0.469 45 M N 1.743 121.617 119.600 0.457 0.000 2.268 45 M HA 0.447 4.927 4.480 -0.000 0.000 0.349 45 M C -0.994 175.545 176.300 0.398 0.000 1.485 45 M CA 0.315 55.885 55.300 0.450 0.000 1.094 45 M CB 0.648 33.483 32.600 0.390 0.000 1.843 45 M HN 0.778 nan 8.290 nan 0.000 0.460 46 A N 7.958 130.919 122.820 0.235 0.000 2.365 46 A HA 0.902 5.222 4.320 -0.000 0.000 0.318 46 A C -2.745 174.842 177.584 0.006 0.000 1.091 46 A CA -1.550 50.475 52.037 -0.020 0.000 0.763 46 A CB 0.839 19.795 19.000 -0.073 0.000 1.248 46 A HN 0.653 nan 8.150 nan 0.000 0.442 47 P HA 0.232 nan 4.420 nan 0.000 0.271 47 P C -0.452 176.789 177.300 -0.099 0.000 1.216 47 P CA -0.051 63.028 63.100 -0.035 0.000 0.771 47 P CB 0.942 32.543 31.700 -0.164 0.000 0.864 48 R N 0.911 121.342 120.500 -0.115 0.000 2.531 48 R HA 0.473 4.813 4.340 -0.000 0.000 0.316 48 R C 0.236 176.418 176.300 -0.196 0.000 0.955 48 R CA -0.225 55.783 56.100 -0.153 0.000 1.120 48 R CB 0.762 30.964 30.300 -0.163 0.000 1.361 48 R HN 0.549 nan 8.270 nan 0.000 0.534 49 A N 1.440 124.077 122.820 -0.306 0.000 2.475 49 A HA 0.595 4.914 4.320 -0.000 0.000 0.301 49 A C -2.108 175.182 177.584 -0.490 0.000 1.059 49 A CA -1.227 50.531 52.037 -0.464 0.000 0.710 49 A CB 1.911 20.400 19.000 -0.852 0.000 1.288 49 A HN -0.184 nan 8.150 nan 0.000 0.408 50 P HA -0.126 nan 4.420 nan 0.000 0.218 50 P C 1.295 178.543 177.300 -0.086 0.000 1.149 50 P CA 1.360 64.371 63.100 -0.148 0.000 0.817 50 P CB -0.138 31.546 31.700 -0.028 0.000 0.785 51 W N -0.532 120.785 121.300 0.029 0.000 2.595 51 W HA 0.049 4.709 4.660 -0.000 0.000 0.257 51 W C 1.354 177.897 176.519 0.039 0.000 1.267 51 W CA -0.217 57.141 57.345 0.022 0.000 1.300 51 W CB -1.408 28.048 29.460 -0.006 0.000 1.120 51 W HN -0.151 nan 8.180 nan 0.000 0.618 52 I N 1.830 122.292 120.570 -0.180 0.000 3.059 52 I HA -0.101 4.069 4.170 -0.000 0.000 0.270 52 I C 2.224 178.492 176.117 0.251 0.000 1.238 52 I CA 1.102 62.406 61.300 0.007 0.000 1.478 52 I CB -0.332 37.609 38.000 -0.099 0.000 1.097 52 I HN -0.092 nan 8.210 nan 0.000 0.455 53 E N 0.167 120.465 120.200 0.163 0.000 2.204 53 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 53 E C 1.815 178.559 176.600 0.240 0.000 0.990 53 E CA 1.181 57.691 56.400 0.183 0.000 0.821 53 E CB -0.130 29.592 29.700 0.036 0.000 0.750 53 E HN 0.705 nan 8.360 nan 0.000 0.477 54 Q N 0.940 120.862 119.800 0.205 0.000 2.472 54 Q HA -0.009 4.331 4.340 -0.000 0.000 0.208 54 Q C 0.103 176.226 176.000 0.204 0.000 0.958 54 Q CA 0.414 56.325 55.803 0.179 0.000 0.932 54 Q CB 0.085 28.907 28.738 0.139 0.000 1.007 54 Q HN 0.038 nan 8.270 nan 0.000 0.508 55 E N 1.793 122.132 120.200 0.233 0.000 2.392 55 E HA 0.175 4.525 4.350 -0.000 0.000 0.264 55 E C 0.252 177.053 176.600 0.334 0.000 1.024 55 E CA 0.497 56.965 56.400 0.114 0.000 0.903 55 E CB 0.837 30.249 29.700 -0.480 0.000 0.963 55 E HN 0.362 nan 8.360 nan 0.000 0.432 56 G N 2.392 111.355 108.800 0.272 0.000 2.563 56 G HA2 0.175 4.135 3.960 -0.000 0.000 0.283 56 G HA3 0.175 4.135 3.960 -0.000 0.000 0.283 56 G C -1.467 173.697 174.900 0.441 0.000 1.309 56 G CA -0.863 44.429 45.100 0.320 0.000 1.022 56 G HN 0.299 nan 8.290 nan 0.000 0.501 57 P HA -0.158 nan 4.420 nan 0.000 0.217 57 P C 1.467 178.925 177.300 0.265 0.000 1.148 57 P CA 1.717 65.006 63.100 0.314 0.000 0.828 57 P CB 0.027 31.844 31.700 0.194 0.000 0.783 58 E N -0.747 119.581 120.200 0.214 0.000 2.051 58 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 58 E C 2.216 178.900 176.600 0.139 0.000 0.991 58 E CA 0.872 57.368 56.400 0.160 0.000 0.799 58 E CB -1.452 28.337 29.700 0.147 0.000 0.748 58 E HN 0.204 nan 8.360 nan 0.000 0.449 59 Y N 0.511 120.819 120.300 0.013 0.000 2.097 59 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 59 Y C 1.830 177.604 175.900 -0.209 0.000 1.152 59 Y CA 2.188 60.180 58.100 -0.180 0.000 1.136 59 Y CB -0.387 37.867 38.460 -0.344 0.000 0.975 59 Y HN 0.057 nan 8.280 nan 0.000 0.498 60 W N 0.555 121.990 121.300 0.225 0.000 2.418 60 W HA -0.115 4.545 4.660 -0.000 0.000 0.292 60 W C 2.124 178.656 176.519 0.022 0.000 1.213 60 W CA 0.949 58.371 57.345 0.128 0.000 1.283 60 W CB -0.265 29.307 29.460 0.187 0.000 1.119 60 W HN 0.062 nan 8.180 nan 0.000 0.542 61 D N -0.542 119.999 120.400 0.235 0.000 2.123 61 D HA -0.097 4.542 4.640 -0.000 0.000 0.200 61 D C 2.403 178.716 176.300 0.021 0.000 0.976 61 D CA 1.719 55.794 54.000 0.124 0.000 0.831 61 D CB -1.114 39.754 40.800 0.113 0.000 0.974 61 D HN 0.197 nan 8.370 nan 0.000 0.469 62 G N 1.200 109.973 108.800 -0.044 0.000 2.446 62 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 62 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 62 G C 1.547 176.332 174.900 -0.191 0.000 1.168 62 G CA 0.611 45.638 45.100 -0.122 0.000 0.771 62 G HN 0.149 nan 8.290 nan 0.000 0.551 63 E N 0.330 120.359 120.200 -0.286 0.000 2.106 63 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 63 E C 2.799 179.320 176.600 -0.130 0.000 0.984 63 E CA 1.129 57.352 56.400 -0.296 0.000 0.806 63 E CB -0.749 28.672 29.700 -0.467 0.000 0.750 63 E HN 0.330 nan 8.360 nan 0.000 0.458 64 T N 1.487 116.035 114.554 -0.009 0.000 2.708 64 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 64 T C 1.880 176.559 174.700 -0.035 0.000 1.037 64 T CA 1.409 63.545 62.100 0.060 0.000 1.146 64 T CB -0.052 68.916 68.868 0.165 0.000 0.865 64 T HN -0.011 nan 8.240 nan 0.000 0.435 65 R N 1.523 121.994 120.500 -0.049 0.000 2.105 65 R HA 0.011 4.351 4.340 -0.000 0.000 0.239 65 R C 2.256 178.471 176.300 -0.142 0.000 1.135 65 R CA 1.153 57.208 56.100 -0.074 0.000 0.967 65 R CB -0.950 29.317 30.300 -0.055 0.000 0.861 65 R HN 0.360 nan 8.270 nan 0.000 0.442 66 N N -0.287 118.308 118.700 -0.176 0.000 2.142 66 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 66 N C 1.402 176.722 175.510 -0.317 0.000 1.023 66 N CA 1.314 54.235 53.050 -0.215 0.000 0.852 66 N CB 0.001 38.364 38.487 -0.207 0.000 0.998 66 N HN 0.019 nan 8.380 nan 0.000 0.424 67 M N 0.762 120.109 119.600 -0.422 0.000 2.086 67 M HA -0.086 4.394 4.480 -0.000 0.000 0.261 67 M C 1.905 177.694 176.300 -0.852 0.000 1.067 67 M CA 1.352 56.186 55.300 -0.777 0.000 1.116 67 M CB -0.980 30.892 32.600 -1.213 0.000 1.348 67 M HN 0.160 nan 8.290 nan 0.000 0.407 68 K N 0.027 120.113 120.400 -0.522 0.000 2.020 68 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 68 K C 2.054 178.504 176.600 -0.251 0.000 1.050 68 K CA 1.907 58.053 56.287 -0.234 0.000 0.929 68 K CB -0.336 32.127 32.500 -0.062 0.000 0.714 68 K HN 0.341 nan 8.250 nan 0.000 0.443 69 A N 0.702 123.378 122.820 -0.241 0.000 1.902 69 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 69 A C 2.187 179.610 177.584 -0.268 0.000 1.181 69 A CA 2.016 53.929 52.037 -0.206 0.000 0.623 69 A CB -0.572 18.331 19.000 -0.162 0.000 0.818 69 A HN 0.232 nan 8.150 nan 0.000 0.443 70 S N 0.145 115.616 115.700 -0.382 0.000 2.368 70 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 70 S C 2.332 176.464 174.600 -0.779 0.000 1.030 70 S CA 1.219 59.131 58.200 -0.481 0.000 0.999 70 S CB -0.590 62.241 63.200 -0.615 0.000 0.844 70 S HN 0.826 nan 8.310 nan 0.000 0.459 71 A N 1.944 124.110 122.820 -1.089 0.000 1.892 71 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 71 A C 2.210 179.623 177.584 -0.284 0.000 1.188 71 A CA 1.561 53.104 52.037 -0.825 0.000 0.631 71 A CB -0.701 18.104 19.000 -0.325 0.000 0.822 71 A HN 0.394 nan 8.150 nan 0.000 0.447 72 Q N -0.549 119.125 119.800 -0.210 0.000 2.061 72 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 72 Q C 2.277 178.207 176.000 -0.116 0.000 0.984 72 Q CA 2.154 57.887 55.803 -0.118 0.000 0.846 72 Q CB -1.369 27.307 28.738 -0.103 0.000 0.902 72 Q HN 0.694 nan 8.270 nan 0.000 0.421 73 T N 0.759 115.217 114.554 -0.160 0.000 2.652 73 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 73 T C 1.772 176.321 174.700 -0.253 0.000 1.039 73 T CA 1.578 63.558 62.100 -0.199 0.000 1.153 73 T CB -0.516 68.212 68.868 -0.233 0.000 0.863 73 T HN 0.292 nan 8.240 nan 0.000 0.428 74 Y N 1.387 121.640 120.300 -0.078 0.000 2.333 74 Y HA -0.037 4.512 4.550 -0.000 0.000 0.290 74 Y C 2.624 178.555 175.900 0.052 0.000 1.144 74 Y CA 0.757 58.885 58.100 0.045 0.000 1.228 74 Y CB -0.261 38.297 38.460 0.163 0.000 0.985 74 Y HN 0.102 nan 8.280 nan 0.000 0.542 75 R N -0.236 120.317 120.500 0.088 0.000 2.081 75 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 75 R C 2.151 178.459 176.300 0.013 0.000 1.131 75 R CA 1.309 57.449 56.100 0.066 0.000 0.960 75 R CB -0.270 30.055 30.300 0.042 0.000 0.856 75 R HN 0.259 nan 8.270 nan 0.000 0.436 76 E N 0.934 121.112 120.200 -0.037 0.000 2.058 76 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 76 E C 1.616 178.155 176.600 -0.102 0.000 0.997 76 E CA 1.258 57.614 56.400 -0.073 0.000 0.801 76 E CB -0.151 29.491 29.700 -0.096 0.000 0.746 76 E HN 0.263 nan 8.360 nan 0.000 0.450 77 N N 0.680 119.312 118.700 -0.113 0.000 2.205 77 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 77 N C 2.107 177.552 175.510 -0.108 0.000 1.015 77 N CA 0.598 53.566 53.050 -0.136 0.000 0.862 77 N CB -0.430 37.992 38.487 -0.107 0.000 0.986 77 N HN 0.198 nan 8.380 nan 0.000 0.429 78 L N 0.816 122.040 121.223 0.002 0.000 2.046 78 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 78 L C 2.483 179.336 176.870 -0.028 0.000 1.077 78 L CA 1.142 56.011 54.840 0.049 0.000 0.747 78 L CB -0.213 41.930 42.059 0.140 0.000 0.896 78 L HN 0.143 nan 8.230 nan 0.000 0.432 79 R N 0.018 120.486 120.500 -0.054 0.000 2.073 79 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 79 R C 2.265 178.462 176.300 -0.171 0.000 1.134 79 R CA 1.484 57.536 56.100 -0.080 0.000 0.952 79 R CB -0.498 29.763 30.300 -0.065 0.000 0.850 79 R HN 0.340 nan 8.270 nan 0.000 0.433 80 I N 0.855 121.266 120.570 -0.265 0.000 2.163 80 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 80 I C 2.679 178.379 176.117 -0.695 0.000 1.085 80 I CA 1.330 62.331 61.300 -0.499 0.000 1.347 80 I CB -0.573 37.088 38.000 -0.565 0.000 1.044 80 I HN 0.179 nan 8.210 nan 0.000 0.408 81 A N 0.772 123.254 122.820 -0.562 0.000 1.986 81 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 81 A C 2.163 179.613 177.584 -0.223 0.000 1.171 81 A CA 1.566 53.294 52.037 -0.515 0.000 0.640 81 A CB -0.631 17.893 19.000 -0.794 0.000 0.811 81 A HN 0.313 nan 8.150 nan 0.000 0.451 82 L N -0.503 120.623 121.223 -0.161 0.000 2.093 82 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 82 L C 2.556 179.418 176.870 -0.013 0.000 1.085 82 L CA 1.747 56.559 54.840 -0.047 0.000 0.755 82 L CB -1.010 41.030 42.059 -0.033 0.000 0.904 82 L HN 0.390 nan 8.230 nan 0.000 0.435 83 R N -2.228 118.226 120.500 -0.076 0.000 2.115 83 R HA -0.133 4.206 4.340 -0.000 0.000 0.226 83 R C 2.090 178.436 176.300 0.076 0.000 1.100 83 R CA 0.746 56.836 56.100 -0.017 0.000 0.980 83 R CB -0.268 30.003 30.300 -0.048 0.000 0.875 83 R HN 0.249 nan 8.270 nan 0.000 0.445 84 Y N -0.994 119.201 120.300 -0.175 0.000 2.352 84 Y HA -0.131 4.419 4.550 -0.000 0.000 0.292 84 Y C 1.117 176.746 175.900 -0.452 0.000 1.136 84 Y CA 0.534 58.430 58.100 -0.340 0.000 1.227 84 Y CB -0.180 37.996 38.460 -0.474 0.000 0.991 84 Y HN 0.061 nan 8.280 nan 0.000 0.545 85 Y N -0.430 119.928 120.300 0.096 0.000 2.531 85 Y HA 0.196 4.746 4.550 -0.000 0.000 0.249 85 Y C 0.317 176.251 175.900 0.057 0.000 1.168 85 Y CA -0.746 57.400 58.100 0.078 0.000 1.226 85 Y CB -0.135 38.389 38.460 0.107 0.000 1.177 85 Y HN 0.024 nan 8.280 nan 0.000 0.527 86 N N 1.022 119.804 118.700 0.136 0.000 2.754 86 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 86 N C -0.562 175.011 175.510 0.105 0.000 1.093 86 N CA 0.718 53.825 53.050 0.096 0.000 0.699 86 N CB -1.370 37.168 38.487 0.085 0.000 1.016 86 N HN 0.514 nan 8.380 nan 0.000 0.552 87 Q N 0.020 119.884 119.800 0.106 0.000 2.215 87 Q HA 0.533 4.873 4.340 -0.000 0.000 0.256 87 Q C 0.492 176.543 176.000 0.086 0.000 0.972 87 Q CA -0.630 55.235 55.803 0.103 0.000 0.889 87 Q CB 1.302 30.082 28.738 0.070 0.000 1.281 87 Q HN 0.371 nan 8.270 nan 0.000 0.456 88 S N 0.049 115.813 115.700 0.107 0.000 2.632 88 S HA 0.138 4.608 4.470 -0.000 0.000 0.267 88 S C 0.438 175.103 174.600 0.107 0.000 1.276 88 S CA -0.566 57.688 58.200 0.090 0.000 0.998 88 S CB 1.011 64.259 63.200 0.079 0.000 0.953 88 S HN 0.684 nan 8.310 nan 0.000 0.547 89 E N 0.584 120.830 120.200 0.077 0.000 2.516 89 E HA 0.020 4.370 4.350 -0.000 0.000 0.199 89 E C 1.722 178.370 176.600 0.080 0.000 1.069 89 E CA 0.625 57.071 56.400 0.076 0.000 0.876 89 E CB -0.233 29.497 29.700 0.050 0.000 0.843 89 E HN 0.774 nan 8.360 nan 0.000 0.530 90 A N 0.866 123.732 122.820 0.077 0.000 2.132 90 A HA 0.183 4.503 4.320 -0.000 0.000 0.213 90 A C 1.290 178.904 177.584 0.049 0.000 1.154 90 A CA 0.558 52.629 52.037 0.056 0.000 0.753 90 A CB 0.167 19.192 19.000 0.042 0.000 0.826 90 A HN 0.215 nan 8.150 nan 0.000 0.469 91 G N -0.798 108.052 108.800 0.082 0.000 2.462 91 G HA2 0.437 4.397 3.960 -0.000 0.000 0.319 91 G HA3 0.437 4.397 3.960 -0.000 0.000 0.319 91 G C -0.277 174.578 174.900 -0.076 0.000 1.171 91 G CA 0.167 45.262 45.100 -0.007 0.000 0.920 91 G HN 0.217 nan 8.290 nan 0.000 0.499 92 S N -0.230 115.317 115.700 -0.254 0.000 2.508 92 S HA 0.594 5.064 4.470 -0.000 0.000 0.284 92 S C -0.540 173.757 174.600 -0.505 0.000 1.192 92 S CA -0.754 57.318 58.200 -0.214 0.000 1.070 92 S CB 0.289 63.411 63.200 -0.130 0.000 1.004 92 S HN 0.591 nan 8.310 nan 0.000 0.493 93 H N 2.738 121.802 119.070 -0.010 0.000 2.946 93 H HA 0.547 5.103 4.556 -0.000 0.000 0.365 93 H C -0.920 174.384 175.328 -0.040 0.000 1.197 93 H CA -0.705 55.293 56.048 -0.083 0.000 1.131 93 H CB 1.535 31.256 29.762 -0.068 0.000 1.849 93 H HN 0.495 nan 8.280 nan 0.000 0.555 94 I N 2.264 122.836 120.570 0.004 0.000 2.533 94 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 94 I C -0.450 175.742 176.117 0.124 0.000 1.056 94 I CA -0.483 60.849 61.300 0.053 0.000 1.057 94 I CB 2.216 40.216 38.000 0.000 0.000 1.240 94 I HN 0.220 nan 8.210 nan 0.000 0.423 95 I N 5.727 126.435 120.570 0.231 0.000 2.377 95 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 95 I C -0.681 175.548 176.117 0.187 0.000 0.987 95 I CA -0.519 60.953 61.300 0.286 0.000 1.185 95 I CB 1.797 40.029 38.000 0.387 0.000 1.341 95 I HN 0.516 nan 8.210 nan 0.000 0.455 96 Q N 4.670 124.565 119.800 0.159 0.000 2.394 96 Q HA 0.724 5.064 4.340 -0.000 0.000 0.273 96 Q C -1.360 174.648 176.000 0.013 0.000 1.089 96 Q CA -0.675 55.178 55.803 0.084 0.000 0.812 96 Q CB 3.217 32.013 28.738 0.097 0.000 1.353 96 Q HN 0.374 nan 8.270 nan 0.000 0.438 97 V N 1.760 121.610 119.914 -0.107 0.000 2.735 97 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 97 V C -0.862 175.132 176.094 -0.167 0.000 1.061 97 V CA -0.818 61.317 62.300 -0.274 0.000 0.913 97 V CB 1.988 33.490 31.823 -0.534 0.000 1.005 97 V HN 0.776 nan 8.190 nan 0.000 0.428 98 M N 6.049 125.590 119.600 -0.098 0.000 2.327 98 M HA 0.646 5.126 4.480 -0.000 0.000 0.298 98 M C -2.029 174.230 176.300 -0.067 0.000 1.065 98 M CA -0.428 54.728 55.300 -0.240 0.000 0.916 98 M CB 1.918 34.428 32.600 -0.151 0.000 1.630 98 M HN 0.907 nan 8.290 nan 0.000 0.442 99 Y N 1.936 122.103 120.300 -0.221 0.000 2.655 99 Y HA 0.934 5.484 4.550 -0.000 0.000 0.336 99 Y C -0.395 175.560 175.900 0.092 0.000 1.154 99 Y CA -0.251 57.853 58.100 0.007 0.000 1.055 99 Y CB 0.960 39.451 38.460 0.052 0.000 1.295 99 Y HN 1.067 nan 8.280 nan 0.000 0.465 100 G N -0.685 108.393 108.800 0.463 0.000 2.325 100 G HA2 0.388 4.348 3.960 -0.000 0.000 0.285 100 G HA3 0.388 4.348 3.960 -0.000 0.000 0.285 100 G C -1.525 173.575 174.900 0.333 0.000 1.303 100 G CA -0.582 44.748 45.100 0.383 0.000 0.970 100 G HN 1.738 nan 8.290 nan 0.000 0.490 101 c N -0.887 117.865 118.600 0.254 0.000 2.712 101 c HA 0.886 5.456 4.570 -0.000 0.000 0.308 101 c C -1.158 173.043 174.090 0.186 0.000 1.201 101 c CA -1.316 55.127 56.329 0.190 0.000 1.554 101 c CB 1.684 44.249 42.510 0.091 0.000 2.117 101 c HN 0.756 nan 8.230 nan 0.000 0.480 102 D N 1.747 122.246 120.400 0.164 0.000 2.278 102 D HA 0.586 5.226 4.640 -0.000 0.000 0.245 102 D C -0.083 176.269 176.300 0.087 0.000 1.052 102 D CA -0.059 54.023 54.000 0.137 0.000 0.834 102 D CB 2.101 42.994 40.800 0.154 0.000 1.194 102 D HN 0.829 nan 8.370 nan 0.000 0.481 103 V N -0.843 119.125 119.914 0.090 0.000 2.715 103 V HA 0.943 5.063 4.120 -0.000 0.000 0.310 103 V C 0.646 176.777 176.094 0.062 0.000 1.054 103 V CA -0.775 61.566 62.300 0.067 0.000 0.928 103 V CB 1.562 33.424 31.823 0.065 0.000 1.007 103 V HN 0.468 nan 8.190 nan 0.000 0.437 104 G N 2.077 110.900 108.800 0.038 0.000 2.588 104 G HA2 0.519 4.479 3.960 -0.000 0.000 0.281 104 G HA3 0.519 4.479 3.960 -0.000 0.000 0.281 104 G C -1.616 173.310 174.900 0.043 0.000 1.236 104 G CA -1.159 43.957 45.100 0.026 0.000 0.969 104 G HN 0.646 nan 8.290 nan 0.000 0.504 105 P HA -0.097 nan 4.420 nan 0.000 0.218 105 P C 0.992 178.313 177.300 0.035 0.000 1.146 105 P CA 1.553 64.677 63.100 0.040 0.000 0.820 105 P CB 0.170 31.880 31.700 0.017 0.000 0.778 106 D N -2.348 118.063 120.400 0.018 0.000 2.342 106 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 106 D C 1.340 177.640 176.300 -0.000 0.000 1.101 106 D CA 0.289 54.292 54.000 0.005 0.000 0.837 106 D CB -0.826 39.973 40.800 -0.002 0.000 0.938 106 D HN 0.216 nan 8.370 nan 0.000 0.508 107 G N 0.684 109.491 108.800 0.011 0.000 2.179 107 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 107 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 107 G C 0.364 175.261 174.900 -0.006 0.000 0.977 107 G CA 0.021 45.120 45.100 -0.001 0.000 0.641 107 G HN 0.468 nan 8.290 nan 0.000 0.533 108 R N -0.454 120.045 120.500 -0.003 0.000 2.490 108 R HA 0.518 4.858 4.340 -0.000 0.000 0.278 108 R C 0.608 176.908 176.300 -0.001 0.000 1.069 108 R CA -0.882 55.213 56.100 -0.008 0.000 1.080 108 R CB 0.769 31.063 30.300 -0.010 0.000 1.030 108 R HN 0.242 nan 8.270 nan 0.000 0.491 109 L N 3.426 124.645 121.223 -0.007 0.000 2.667 109 L HA -0.119 4.221 4.340 -0.000 0.000 0.278 109 L C 0.466 177.335 176.870 -0.003 0.000 1.217 109 L CA 0.978 55.816 54.840 -0.004 0.000 0.935 109 L CB 0.246 42.294 42.059 -0.017 0.000 1.193 109 L HN 0.683 nan 8.230 nan 0.000 0.493 110 L N 4.795 126.023 121.223 0.009 0.000 2.253 110 L HA 0.226 4.566 4.340 -0.000 0.000 0.205 110 L C 0.662 177.524 176.870 -0.013 0.000 1.078 110 L CA 0.282 55.124 54.840 0.004 0.000 0.805 110 L CB -0.164 41.906 42.059 0.019 0.000 0.963 110 L HN 0.823 nan 8.230 nan 0.000 0.459 111 R N -1.026 119.464 120.500 -0.017 0.000 2.728 111 R HA 0.518 4.858 4.340 -0.000 0.000 0.259 111 R C -1.078 175.143 176.300 -0.133 0.000 1.057 111 R CA -0.547 55.498 56.100 -0.091 0.000 0.908 111 R CB 0.560 30.784 30.300 -0.128 0.000 1.259 111 R HN -0.109 nan 8.270 nan 0.000 0.472 112 G N 1.314 109.983 108.800 -0.219 0.000 2.432 112 G HA2 0.653 4.613 3.960 -0.000 0.000 0.331 112 G HA3 0.653 4.613 3.960 -0.000 0.000 0.331 112 G C -1.177 173.519 174.900 -0.339 0.000 1.170 112 G CA -0.555 44.459 45.100 -0.143 0.000 0.943 112 G HN 0.573 nan 8.290 nan 0.000 0.483 113 H N 0.405 119.542 119.070 0.112 0.000 2.806 113 H HA 0.453 5.009 4.556 -0.000 0.000 0.367 113 H C -1.094 174.356 175.328 0.203 0.000 1.136 113 H CA -0.694 55.433 56.048 0.131 0.000 1.178 113 H CB 2.685 32.511 29.762 0.107 0.000 1.718 113 H HN 0.599 nan 8.280 nan 0.000 0.540 114 N N 2.367 121.273 118.700 0.343 0.000 3.049 114 N HA 0.015 4.755 4.740 -0.000 0.000 0.241 114 N C -1.681 174.120 175.510 0.486 0.000 1.323 114 N CA -0.183 53.107 53.050 0.400 0.000 0.824 114 N CB 1.540 40.242 38.487 0.358 0.000 1.557 114 N HN 0.643 nan 8.380 nan 0.000 0.612 115 Q N 2.075 122.155 119.800 0.466 0.000 2.423 115 Q HA 0.458 4.798 4.340 -0.000 0.000 0.278 115 Q C -1.586 174.762 176.000 0.580 0.000 1.097 115 Q CA -0.823 55.295 55.803 0.526 0.000 0.809 115 Q CB 2.129 31.082 28.738 0.358 0.000 1.391 115 Q HN 0.348 nan 8.270 nan 0.000 0.428 116 Y N -0.087 120.444 120.300 0.384 0.000 2.446 116 Y HA 0.734 5.283 4.550 -0.000 0.000 0.345 116 Y C -0.361 175.762 175.900 0.372 0.000 0.984 116 Y CA -0.888 57.447 58.100 0.391 0.000 1.058 116 Y CB 2.372 41.122 38.460 0.483 0.000 1.220 116 Y HN 0.819 nan 8.280 nan 0.000 0.455 117 A N 2.100 125.172 122.820 0.419 0.000 2.384 117 A HA 0.757 5.077 4.320 -0.000 0.000 0.312 117 A C -2.344 175.456 177.584 0.361 0.000 1.113 117 A CA -0.715 51.541 52.037 0.365 0.000 0.779 117 A CB 1.332 20.473 19.000 0.236 0.000 1.307 117 A HN 0.649 nan 8.150 nan 0.000 0.436 118 Y N 0.719 121.127 120.300 0.180 0.000 2.373 118 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 118 Y C -0.408 175.527 175.900 0.058 0.000 0.979 118 Y CA -0.929 57.218 58.100 0.078 0.000 1.080 118 Y CB 1.322 39.787 38.460 0.008 0.000 1.190 118 Y HN 0.882 nan 8.280 nan 0.000 0.446 119 D N 4.406 124.564 120.400 -0.405 0.000 2.737 119 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 119 D C 1.143 177.380 176.300 -0.104 0.000 1.155 119 D CA 2.094 55.916 54.000 -0.296 0.000 0.667 119 D CB -1.177 39.376 40.800 -0.412 0.000 1.060 119 D HN 1.339 nan 8.370 nan 0.000 0.427 120 G N -0.868 107.919 108.800 -0.021 0.000 2.143 120 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.248 120 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.248 120 G C 0.223 175.158 174.900 0.058 0.000 0.991 120 G CA 0.595 45.709 45.100 0.024 0.000 0.689 120 G HN 0.498 nan 8.290 nan 0.000 0.522 121 K N 0.604 121.060 120.400 0.094 0.000 2.378 121 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 121 K C -0.678 176.046 176.600 0.206 0.000 0.931 121 K CA -0.841 55.521 56.287 0.124 0.000 0.794 121 K CB 1.089 33.648 32.500 0.100 0.000 1.181 121 K HN 0.029 nan 8.250 nan 0.000 0.425 122 D N 2.608 123.123 120.400 0.192 0.000 2.648 122 D HA -0.126 4.513 4.640 -0.000 0.000 0.229 122 D C 0.304 176.789 176.300 0.309 0.000 1.119 122 D CA 0.771 54.913 54.000 0.235 0.000 0.850 122 D CB 0.293 41.198 40.800 0.174 0.000 1.169 122 D HN 0.464 nan 8.370 nan 0.000 0.489 123 Y N 2.681 123.122 120.300 0.236 0.000 2.624 123 Y HA 0.404 4.954 4.550 -0.000 0.000 0.260 123 Y C 0.242 176.239 175.900 0.161 0.000 1.090 123 Y CA 0.086 58.324 58.100 0.230 0.000 1.347 123 Y CB 0.590 39.230 38.460 0.300 0.000 1.349 123 Y HN 0.429 nan 8.280 nan 0.000 0.502 124 I N 0.666 121.387 120.570 0.252 0.000 2.827 124 I HA 0.659 4.829 4.170 -0.000 0.000 0.298 124 I C -1.797 174.559 176.117 0.397 0.000 1.235 124 I CA -1.075 60.323 61.300 0.164 0.000 1.021 124 I CB 2.100 40.051 38.000 -0.081 0.000 1.259 124 I HN 0.172 nan 8.210 nan 0.000 0.427 125 A N 6.178 129.248 122.820 0.417 0.000 2.422 125 A HA 0.620 4.940 4.320 -0.000 0.000 0.302 125 A C -1.512 176.361 177.584 0.481 0.000 1.041 125 A CA -0.535 51.774 52.037 0.454 0.000 0.708 125 A CB 1.587 20.769 19.000 0.302 0.000 1.257 125 A HN 0.648 nan 8.150 nan 0.000 0.414 126 L N 2.351 123.805 121.223 0.385 0.000 2.462 126 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 126 L C 0.108 176.934 176.870 -0.074 0.000 1.166 126 L CA 0.186 54.950 54.840 -0.127 0.000 0.880 126 L CB -0.086 41.803 42.059 -0.282 0.000 1.142 126 L HN 0.703 nan 8.230 nan 0.000 0.473 127 N N 3.316 121.919 118.700 -0.161 0.000 2.399 127 N HA -0.022 4.718 4.740 -0.000 0.000 0.250 127 N C 0.740 176.180 175.510 -0.116 0.000 1.272 127 N CA -0.094 52.902 53.050 -0.089 0.000 0.928 127 N CB 0.511 38.952 38.487 -0.077 0.000 1.158 127 N HN 0.714 nan 8.380 nan 0.000 0.463 128 E N 0.213 120.364 120.200 -0.081 0.000 2.267 128 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 128 E C 0.280 176.819 176.600 -0.102 0.000 0.998 128 E CA 1.189 57.531 56.400 -0.097 0.000 0.830 128 E CB 0.087 29.745 29.700 -0.070 0.000 0.751 128 E HN 0.557 nan 8.360 nan 0.000 0.491 129 D N 0.073 120.412 120.400 -0.101 0.000 2.350 129 D HA -0.187 4.453 4.640 -0.000 0.000 0.216 129 D C 1.066 177.292 176.300 -0.124 0.000 0.968 129 D CA 0.473 54.414 54.000 -0.099 0.000 0.894 129 D CB -0.391 40.357 40.800 -0.087 0.000 0.909 129 D HN 0.363 nan 8.370 nan 0.000 0.520 130 L N -0.771 120.352 121.223 -0.167 0.000 4.001 130 L HA -0.259 4.081 4.340 -0.000 0.000 0.413 130 L C 0.426 177.160 176.870 -0.227 0.000 1.185 130 L CA 0.637 55.360 54.840 -0.196 0.000 0.963 130 L CB -2.467 39.518 42.059 -0.124 0.000 1.976 130 L HN 0.131 nan 8.230 nan 0.000 0.939 131 S N -2.717 112.826 115.700 -0.262 0.000 2.691 131 S HA 0.163 4.633 4.470 -0.000 0.000 0.258 131 S C 0.550 174.964 174.600 -0.310 0.000 1.078 131 S CA 0.341 58.403 58.200 -0.231 0.000 1.000 131 S CB 1.095 64.223 63.200 -0.121 0.000 0.942 131 S HN 0.604 nan 8.310 nan 0.000 0.521 132 S N -0.108 115.375 115.700 -0.362 0.000 2.709 132 S HA 0.819 5.289 4.470 -0.000 0.000 0.302 132 S C -1.823 172.520 174.600 -0.429 0.000 1.127 132 S CA -0.843 57.184 58.200 -0.288 0.000 0.905 132 S CB 1.274 64.423 63.200 -0.084 0.000 1.151 132 S HN 0.412 nan 8.310 nan 0.000 0.510 133 W N -0.266 121.067 121.300 0.055 0.000 2.915 133 W HA 0.557 5.217 4.660 0.000 0.000 0.337 133 W C -0.876 175.664 176.519 0.034 0.000 1.102 133 W CA -0.595 56.792 57.345 0.070 0.000 1.224 133 W CB 2.439 31.951 29.460 0.087 0.000 1.416 133 W HN 0.581 nan 8.180 nan 0.000 0.503 134 T N 2.663 117.387 114.554 0.283 0.000 2.788 134 T HA 0.593 4.943 4.350 -0.000 0.000 0.296 134 T C -0.132 174.637 174.700 0.116 0.000 1.009 134 T CA -0.418 61.776 62.100 0.156 0.000 0.949 134 T CB 0.601 69.538 68.868 0.115 0.000 0.946 134 T HN 0.475 nan 8.240 nan 0.000 0.453 135 A N 2.262 125.095 122.820 0.022 0.000 2.331 135 A HA 0.727 5.047 4.320 -0.000 0.000 0.283 135 A C 1.321 178.856 177.584 -0.081 0.000 1.142 135 A CA -0.512 51.459 52.037 -0.110 0.000 0.812 135 A CB 0.399 19.281 19.000 -0.196 0.000 1.074 135 A HN 0.943 nan 8.150 nan 0.000 0.497 136 A N 1.823 124.583 122.820 -0.100 0.000 2.132 136 A HA 0.385 4.704 4.320 -0.000 0.000 0.213 136 A C 0.488 178.059 177.584 -0.022 0.000 1.154 136 A CA 1.359 53.384 52.037 -0.020 0.000 0.753 136 A CB -0.297 18.731 19.000 0.045 0.000 0.826 136 A HN 0.955 nan 8.150 nan 0.000 0.469 137 D N -4.575 115.773 120.400 -0.086 0.000 2.692 137 D HA 0.213 4.853 4.640 -0.000 0.000 0.303 137 D C 0.595 176.809 176.300 -0.143 0.000 1.278 137 D CA 0.314 54.282 54.000 -0.052 0.000 0.852 137 D CB -0.128 40.712 40.800 0.066 0.000 1.375 137 D HN -0.049 nan 8.370 nan 0.000 0.453 138 T N -3.193 111.284 114.554 -0.129 0.000 2.995 138 T HA 0.089 4.439 4.350 -0.000 0.000 0.269 138 T C 1.820 176.330 174.700 -0.317 0.000 1.091 138 T CA 1.248 63.233 62.100 -0.192 0.000 1.128 138 T CB -0.532 68.249 68.868 -0.145 0.000 0.891 138 T HN 0.569 nan 8.240 nan 0.000 0.492 139 A N 2.003 124.601 122.820 -0.370 0.000 1.873 139 A HA 0.392 4.712 4.320 -0.000 0.000 0.215 139 A C 2.813 180.058 177.584 -0.566 0.000 1.186 139 A CA 1.631 53.327 52.037 -0.568 0.000 0.616 139 A CB -1.414 17.128 19.000 -0.763 0.000 0.823 139 A HN 0.740 nan 8.150 nan 0.000 0.442 140 A N -0.730 121.724 122.820 -0.609 0.000 2.067 140 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 140 A C 2.014 179.250 177.584 -0.580 0.000 1.158 140 A CA 1.505 52.999 52.037 -0.904 0.000 0.661 140 A CB -0.504 17.775 19.000 -1.202 0.000 0.801 140 A HN 0.685 nan 8.150 nan 0.000 0.452 141 Q N -0.525 119.019 119.800 -0.428 0.000 2.224 141 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 141 Q C 1.736 177.522 176.000 -0.357 0.000 0.970 141 Q CA 0.906 56.514 55.803 -0.325 0.000 0.865 141 Q CB -0.186 28.415 28.738 -0.229 0.000 0.922 141 Q HN 0.602 nan 8.270 nan 0.000 0.445 142 I N 0.415 120.712 120.570 -0.455 0.000 2.202 142 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 142 I C 2.096 177.942 176.117 -0.452 0.000 1.091 142 I CA 1.471 62.488 61.300 -0.472 0.000 1.368 142 I CB -1.440 36.116 38.000 -0.740 0.000 1.058 142 I HN 0.179 nan 8.210 nan 0.000 0.410 143 T N 0.561 114.793 114.554 -0.536 0.000 2.708 143 T HA -0.261 4.089 4.350 -0.000 0.000 0.266 143 T C 1.874 176.044 174.700 -0.884 0.000 1.037 143 T CA 1.661 63.324 62.100 -0.728 0.000 1.146 143 T CB -0.292 68.088 68.868 -0.813 0.000 0.865 143 T HN 0.362 nan 8.240 nan 0.000 0.435 144 Q N 0.803 120.181 119.800 -0.703 0.000 2.062 144 Q HA -0.239 4.101 4.340 -0.000 0.000 0.209 144 Q C 2.488 178.315 176.000 -0.287 0.000 0.996 144 Q CA 1.709 57.204 55.803 -0.514 0.000 0.859 144 Q CB -0.088 28.480 28.738 -0.284 0.000 0.920 144 Q HN 0.447 nan 8.270 nan 0.000 0.415 145 R N 0.040 120.402 120.500 -0.230 0.000 2.083 145 R HA -0.161 4.178 4.340 -0.000 0.000 0.237 145 R C 2.460 178.699 176.300 -0.101 0.000 1.137 145 R CA 1.961 57.982 56.100 -0.132 0.000 0.951 145 R CB -0.155 30.061 30.300 -0.140 0.000 0.851 145 R HN 0.216 nan 8.270 nan 0.000 0.434 146 K N -0.664 119.639 120.400 -0.161 0.000 2.063 146 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 146 K C 1.898 178.545 176.600 0.077 0.000 1.048 146 K CA 1.497 57.741 56.287 -0.073 0.000 0.928 146 K CB -0.106 32.320 32.500 -0.123 0.000 0.713 146 K HN 0.235 nan 8.250 nan 0.000 0.442 147 W N 1.558 122.722 121.300 -0.227 0.000 2.418 147 W HA -0.034 4.626 4.660 -0.000 0.000 0.292 147 W C 1.788 178.289 176.519 -0.030 0.000 1.213 147 W CA 0.467 57.673 57.345 -0.232 0.000 1.283 147 W CB -0.760 28.322 29.460 -0.629 0.000 1.119 147 W HN 0.207 nan 8.180 nan 0.000 0.542 148 E N 0.170 120.493 120.200 0.205 0.000 2.058 148 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 148 E C 2.329 179.007 176.600 0.130 0.000 0.997 148 E CA 1.761 58.284 56.400 0.204 0.000 0.801 148 E CB -0.465 29.325 29.700 0.151 0.000 0.746 148 E HN 0.110 nan 8.360 nan 0.000 0.450 149 A N 1.083 123.954 122.820 0.085 0.000 1.933 149 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 149 A C 2.208 179.830 177.584 0.063 0.000 1.175 149 A CA 1.618 53.689 52.037 0.058 0.000 0.628 149 A CB -0.330 18.688 19.000 0.031 0.000 0.814 149 A HN 0.274 nan 8.150 nan 0.000 0.444 150 A N -1.696 121.175 122.820 0.084 0.000 2.275 150 A HA 0.312 4.631 4.320 -0.000 0.000 0.212 150 A C 0.890 178.511 177.584 0.062 0.000 1.201 150 A CA 0.097 52.172 52.037 0.064 0.000 0.843 150 A CB -0.132 18.905 19.000 0.062 0.000 0.873 150 A HN 0.362 nan 8.150 nan 0.000 0.492 151 R N -1.389 119.169 120.500 0.096 0.000 3.422 151 R HA -0.157 4.183 4.340 -0.000 0.000 0.267 151 R C 0.801 177.154 176.300 0.088 0.000 1.074 151 R CA 0.788 56.946 56.100 0.097 0.000 0.718 151 R CB -2.830 27.504 30.300 0.057 0.000 1.157 151 R HN 0.367 nan 8.270 nan 0.000 0.440 152 V N -0.062 119.919 119.914 0.111 0.000 2.407 152 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 152 V C 2.631 178.813 176.094 0.147 0.000 1.055 152 V CA 2.391 64.710 62.300 0.031 0.000 1.049 152 V CB -0.412 31.245 31.823 -0.277 0.000 0.662 152 V HN 0.645 nan 8.190 nan 0.000 0.455 153 A N -0.185 122.812 122.820 0.295 0.000 1.902 153 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 153 A C 2.084 179.660 177.584 -0.014 0.000 1.181 153 A CA 1.896 53.968 52.037 0.058 0.000 0.623 153 A CB -0.507 18.389 19.000 -0.172 0.000 0.818 153 A HN 0.547 nan 8.150 nan 0.000 0.443 154 E N -0.048 120.164 120.200 0.019 0.000 2.130 154 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 154 E C 2.197 178.802 176.600 0.009 0.000 0.998 154 E CA 1.882 58.286 56.400 0.007 0.000 0.806 154 E CB -0.248 29.463 29.700 0.018 0.000 0.738 154 E HN 0.782 nan 8.360 nan 0.000 0.459 155 Q N -0.652 119.153 119.800 0.007 0.000 2.083 155 Q HA -0.080 4.259 4.340 -0.000 0.000 0.198 155 Q C 1.872 177.883 176.000 0.020 0.000 0.969 155 Q CA 0.587 56.390 55.803 0.000 0.000 0.838 155 Q CB 0.001 28.717 28.738 -0.036 0.000 0.900 155 Q HN 0.174 nan 8.270 nan 0.000 0.436 156 L N 0.843 122.069 121.223 0.006 0.000 2.046 156 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 156 L C 2.328 179.249 176.870 0.084 0.000 1.077 156 L CA 1.747 56.613 54.840 0.043 0.000 0.747 156 L CB -0.879 41.185 42.059 0.009 0.000 0.896 156 L HN 0.188 nan 8.230 nan 0.000 0.432 157 R N -0.575 119.937 120.500 0.021 0.000 2.081 157 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 157 R C 2.181 178.499 176.300 0.030 0.000 1.131 157 R CA 1.382 57.485 56.100 0.005 0.000 0.960 157 R CB -0.138 30.144 30.300 -0.031 0.000 0.856 157 R HN 0.324 nan 8.270 nan 0.000 0.436 158 A N 0.247 123.094 122.820 0.045 0.000 1.908 158 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 158 A C 2.014 179.650 177.584 0.087 0.000 1.181 158 A CA 1.527 53.596 52.037 0.052 0.000 0.627 158 A CB -0.877 18.154 19.000 0.053 0.000 0.818 158 A HN 0.652 nan 8.150 nan 0.000 0.445 159 Y N 0.366 120.669 120.300 0.006 0.000 2.133 159 Y HA -0.092 4.458 4.550 -0.000 0.000 0.287 159 Y C 1.946 177.883 175.900 0.061 0.000 1.134 159 Y CA 1.757 59.874 58.100 0.029 0.000 1.133 159 Y CB -0.381 38.079 38.460 -0.000 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.502 160 L N 0.190 121.389 121.223 -0.039 0.000 2.042 160 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 160 L C 2.169 178.972 176.870 -0.111 0.000 1.076 160 L CA 1.968 56.747 54.840 -0.102 0.000 0.749 160 L CB -0.519 41.566 42.059 0.045 0.000 0.893 160 L HN 0.312 nan 8.230 nan 0.000 0.432 161 E N -0.618 119.545 120.200 -0.062 0.000 2.371 161 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 161 E C 1.767 178.334 176.600 -0.055 0.000 1.012 161 E CA 0.551 56.921 56.400 -0.050 0.000 0.860 161 E CB 0.119 29.802 29.700 -0.029 0.000 0.811 161 E HN 0.545 nan 8.360 nan 0.000 0.502 162 G N 0.932 109.692 108.800 -0.066 0.000 2.529 162 G HA2 0.030 3.990 3.960 -0.000 0.000 0.220 162 G HA3 0.030 3.990 3.960 -0.000 0.000 0.220 162 G C 1.270 176.147 174.900 -0.038 0.000 1.976 162 G CA -0.336 44.745 45.100 -0.032 0.000 0.789 162 G HN -0.024 nan 8.290 nan 0.000 0.695 163 L N 0.175 121.391 121.223 -0.011 0.000 2.083 163 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 163 L C 2.990 179.886 176.870 0.044 0.000 1.083 163 L CA 0.806 55.724 54.840 0.129 0.000 0.752 163 L CB -0.440 41.779 42.059 0.267 0.000 0.899 163 L HN 0.467 nan 8.230 nan 0.000 0.433 164 c N -0.485 117.882 118.600 -0.388 0.000 2.413 164 c HA -0.170 4.400 4.570 -0.000 0.000 0.278 164 c C 2.817 176.883 174.090 -0.040 0.000 1.224 164 c CA 1.051 57.195 56.329 -0.307 0.000 1.732 164 c CB -0.473 41.695 42.510 -0.571 0.000 2.050 164 c HN 0.358 nan 8.230 nan 0.000 0.463 165 V N 0.564 120.435 119.914 -0.072 0.000 2.343 165 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 165 V C 2.382 178.441 176.094 -0.059 0.000 1.051 165 V CA 2.513 64.790 62.300 -0.040 0.000 1.036 165 V CB -0.740 31.055 31.823 -0.047 0.000 0.654 165 V HN 0.619 nan 8.190 nan 0.000 0.451 166 E N -1.323 118.838 120.200 -0.064 0.000 2.051 166 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 166 E C 2.018 178.449 176.600 -0.282 0.000 0.991 166 E CA 1.862 58.168 56.400 -0.155 0.000 0.799 166 E CB -0.227 29.383 29.700 -0.150 0.000 0.748 166 E HN 0.714 nan 8.360 nan 0.000 0.449 167 W N 0.644 121.807 121.300 -0.228 0.000 2.381 167 W HA -0.111 4.549 4.660 -0.000 0.000 0.301 167 W C 2.159 178.267 176.519 -0.686 0.000 1.205 167 W CA 0.284 57.345 57.345 -0.473 0.000 1.285 167 W CB -0.555 28.694 29.460 -0.350 0.000 1.133 167 W HN 0.129 nan 8.180 nan 0.000 0.521 168 L N 1.228 122.376 121.223 -0.126 0.000 1.990 168 L HA -0.214 4.125 4.340 -0.000 0.000 0.213 168 L C 2.343 179.119 176.870 -0.157 0.000 1.072 168 L CA 1.989 56.791 54.840 -0.065 0.000 0.755 168 L CB -0.877 41.212 42.059 0.050 0.000 0.889 168 L HN -0.047 nan 8.230 nan 0.000 0.432 169 R N -0.925 119.472 120.500 -0.172 0.000 2.105 169 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 169 R C 2.465 178.626 176.300 -0.232 0.000 1.135 169 R CA 1.516 57.505 56.100 -0.186 0.000 0.967 169 R CB -0.461 29.744 30.300 -0.159 0.000 0.861 169 R HN 0.437 nan 8.270 nan 0.000 0.442 170 R N 0.178 120.488 120.500 -0.317 0.000 2.073 170 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 170 R C 1.800 178.001 176.300 -0.164 0.000 1.134 170 R CA 1.619 57.534 56.100 -0.310 0.000 0.952 170 R CB -0.193 29.801 30.300 -0.509 0.000 0.850 170 R HN 0.196 nan 8.270 nan 0.000 0.433 171 Y N 0.876 121.067 120.300 -0.181 0.000 2.242 171 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 171 Y C 2.185 177.716 175.900 -0.614 0.000 1.137 171 Y CA 0.718 58.600 58.100 -0.364 0.000 1.181 171 Y CB -0.636 37.584 38.460 -0.399 0.000 0.989 171 Y HN 0.053 nan 8.280 nan 0.000 0.527 172 L N -0.449 120.584 121.223 -0.317 0.000 2.141 172 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 172 L C 2.455 179.137 176.870 -0.313 0.000 1.094 172 L CA 1.564 56.168 54.840 -0.394 0.000 0.763 172 L CB -0.351 41.474 42.059 -0.391 0.000 0.908 172 L HN 0.105 nan 8.230 nan 0.000 0.437 173 E N 0.836 120.899 120.200 -0.228 0.000 2.028 173 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 173 E C 1.790 178.308 176.600 -0.137 0.000 0.984 173 E CA 1.585 57.888 56.400 -0.161 0.000 0.800 173 E CB -0.165 29.455 29.700 -0.132 0.000 0.758 173 E HN 0.438 nan 8.360 nan 0.000 0.448 174 N N -0.795 117.835 118.700 -0.117 0.000 2.223 174 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 174 N C 1.196 176.655 175.510 -0.084 0.000 1.016 174 N CA 0.882 53.911 53.050 -0.034 0.000 0.863 174 N CB -0.092 38.458 38.487 0.104 0.000 0.983 174 N HN 0.214 nan 8.380 nan 0.000 0.429 175 G N 1.207 109.775 108.800 -0.387 0.000 3.605 175 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.277 175 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.277 175 G C 1.109 175.797 174.900 -0.353 0.000 1.093 175 G CA -0.384 44.350 45.100 -0.611 0.000 0.821 175 G HN 0.291 nan 8.290 nan 0.000 0.532 176 K N 0.637 120.906 120.400 -0.217 0.000 2.152 176 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 176 K C 1.515 178.069 176.600 -0.076 0.000 1.048 176 K CA 1.403 57.603 56.287 -0.144 0.000 0.933 176 K CB -0.167 32.269 32.500 -0.106 0.000 0.721 176 K HN 0.313 nan 8.250 nan 0.000 0.447 177 E N 0.527 120.699 120.200 -0.047 0.000 2.333 177 E HA -0.125 4.224 4.350 -0.000 0.000 0.198 177 E C 1.547 178.142 176.600 -0.009 0.000 1.007 177 E CA 1.676 58.069 56.400 -0.012 0.000 0.845 177 E CB 0.076 29.781 29.700 0.007 0.000 0.766 177 E HN 0.755 nan 8.360 nan 0.000 0.507 178 T N -2.389 112.147 114.554 -0.031 0.000 3.174 178 T HA 0.113 4.463 4.350 -0.000 0.000 0.252 178 T C 1.952 176.615 174.700 -0.062 0.000 0.984 178 T CA -0.368 61.704 62.100 -0.046 0.000 1.113 178 T CB -0.464 68.400 68.868 -0.007 0.000 1.088 178 T HN -0.023 nan 8.240 nan 0.000 0.442 179 L N 0.998 122.164 121.223 -0.096 0.000 2.131 179 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 179 L C 2.237 179.161 176.870 0.091 0.000 1.092 179 L CA 1.351 56.167 54.840 -0.040 0.000 0.759 179 L CB -0.639 41.265 42.059 -0.259 0.000 0.903 179 L HN 0.375 nan 8.230 nan 0.000 0.435 180 Q N -0.063 119.755 119.800 0.029 0.000 2.211 180 Q HA 0.163 4.503 4.340 -0.000 0.000 0.231 180 Q C 0.075 176.148 176.000 0.122 0.000 0.865 180 Q CA -0.062 55.804 55.803 0.104 0.000 0.997 180 Q CB 0.510 29.258 28.738 0.017 0.000 1.101 180 Q HN 0.229 nan 8.270 nan 0.000 0.468 181 R N 0.890 121.475 120.500 0.142 0.000 2.435 181 R HA 0.538 4.878 4.340 -0.000 0.000 0.308 181 R C -1.321 175.127 176.300 0.248 0.000 0.975 181 R CA -0.264 55.923 56.100 0.145 0.000 0.867 181 R CB 1.205 31.556 30.300 0.085 0.000 1.171 181 R HN 0.114 nan 8.270 nan 0.000 0.470 182 A N 3.681 126.651 122.820 0.250 0.000 2.331 182 A HA 0.288 4.608 4.320 -0.000 0.000 0.283 182 A C -0.789 176.978 177.584 0.304 0.000 1.142 182 A CA -0.433 51.806 52.037 0.336 0.000 0.812 182 A CB 0.568 19.724 19.000 0.259 0.000 1.074 182 A HN 0.692 nan 8.150 nan 0.000 0.497 183 D N 4.135 124.755 120.400 0.367 0.000 2.414 183 D HA 0.383 5.022 4.640 -0.000 0.000 0.232 183 D C -2.478 173.939 176.300 0.195 0.000 1.070 183 D CA -0.988 53.161 54.000 0.249 0.000 0.839 183 D CB 1.649 42.589 40.800 0.233 0.000 1.079 183 D HN 0.328 nan 8.370 nan 0.000 0.521 184 P HA 0.178 nan 4.420 nan 0.000 0.272 184 P C -2.602 174.691 177.300 -0.013 0.000 1.230 184 P CA -1.307 61.804 63.100 0.019 0.000 0.788 184 P CB 0.054 31.799 31.700 0.076 0.000 0.949 185 P HA 0.174 nan 4.420 nan 0.000 0.271 185 P C -0.509 176.833 177.300 0.070 0.000 1.216 185 P CA 0.013 63.123 63.100 0.015 0.000 0.771 185 P CB 0.323 31.906 31.700 -0.196 0.000 0.864 186 K N 1.857 122.338 120.400 0.135 0.000 2.312 186 K HA 0.399 4.719 4.320 -0.000 0.000 0.287 186 K C 0.434 177.148 176.600 0.191 0.000 1.062 186 K CA 0.060 56.425 56.287 0.130 0.000 0.934 186 K CB 0.031 32.602 32.500 0.119 0.000 1.027 186 K HN 0.499 nan 8.250 nan 0.000 0.478 187 T N 0.849 115.509 114.554 0.177 0.000 2.887 187 T HA 0.681 5.031 4.350 -0.000 0.000 0.288 187 T C -0.698 174.191 174.700 0.314 0.000 1.021 187 T CA -0.895 61.339 62.100 0.223 0.000 1.000 187 T CB 1.366 70.294 68.868 0.099 0.000 1.034 187 T HN 0.740 nan 8.240 nan 0.000 0.467 188 H N -0.567 118.614 119.070 0.184 0.000 3.003 188 H HA 0.597 5.153 4.556 -0.000 0.000 0.327 188 H C -2.198 173.302 175.328 0.287 0.000 1.353 188 H CA -0.957 55.201 56.048 0.184 0.000 1.142 188 H CB 0.983 30.823 29.762 0.130 0.000 1.864 188 H HN 0.575 nan 8.280 nan 0.000 0.529 189 V N 2.293 122.321 119.914 0.190 0.000 2.459 189 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 189 V C 0.525 176.788 176.094 0.282 0.000 1.029 189 V CA -0.121 62.323 62.300 0.240 0.000 0.874 189 V CB 1.428 33.475 31.823 0.374 0.000 0.985 189 V HN 1.028 nan 8.190 nan 0.000 0.438 190 T N 0.684 115.362 114.554 0.206 0.000 2.952 190 T HA 0.568 4.918 4.350 -0.000 0.000 0.286 190 T C -0.701 173.851 174.700 -0.247 0.000 1.024 190 T CA -0.641 61.496 62.100 0.062 0.000 1.029 190 T CB 1.888 70.817 68.868 0.102 0.000 1.094 190 T HN 0.755 nan 8.240 nan 0.000 0.515 191 H N 0.896 119.540 119.070 -0.710 0.000 2.782 191 H HA 0.351 4.907 4.556 -0.000 0.000 0.347 191 H C -1.553 173.285 175.328 -0.817 0.000 1.038 191 H CA -0.534 54.979 56.048 -0.892 0.000 1.255 191 H CB 1.117 29.987 29.762 -1.486 0.000 1.623 191 H HN 0.905 nan 8.280 nan 0.000 0.525 192 H N 4.881 123.588 119.070 -0.605 0.000 2.970 192 H HA 0.280 4.836 4.556 -0.000 0.000 0.315 192 H C -2.597 172.442 175.328 -0.482 0.000 0.992 192 H CA -1.802 54.015 56.048 -0.386 0.000 1.363 192 H CB 1.324 30.940 29.762 -0.243 0.000 1.532 192 H HN 0.471 nan 8.280 nan 0.000 0.514 193 P HA -0.036 nan 4.420 nan 0.000 0.266 193 P C 0.938 178.158 177.300 -0.134 0.000 1.195 193 P CA 0.123 63.088 63.100 -0.224 0.000 0.768 193 P CB 0.927 32.573 31.700 -0.089 0.000 0.838 194 I N -0.362 120.134 120.570 -0.123 0.000 4.139 194 I HA 0.203 4.373 4.170 -0.000 0.000 0.320 194 I C 0.247 176.339 176.117 -0.042 0.000 1.290 194 I CA 0.249 61.501 61.300 -0.081 0.000 1.253 194 I CB 0.179 38.123 38.000 -0.094 0.000 1.122 194 I HN 0.314 nan 8.210 nan 0.000 0.421 195 S N 0.033 115.719 115.700 -0.022 0.000 2.752 195 S HA 0.360 4.830 4.470 -0.000 0.000 0.284 195 S C -0.240 174.401 174.600 0.068 0.000 1.189 195 S CA -0.436 57.783 58.200 0.031 0.000 0.835 195 S CB 1.661 64.886 63.200 0.041 0.000 1.192 195 S HN 0.023 nan 8.310 nan 0.000 0.506 196 D N 0.248 120.743 120.400 0.159 0.000 2.310 196 D HA 0.050 4.689 4.640 -0.000 0.000 0.212 196 D C 0.896 177.188 176.300 -0.014 0.000 0.965 196 D CA 1.499 55.547 54.000 0.081 0.000 0.879 196 D CB -0.236 40.595 40.800 0.052 0.000 0.921 196 D HN 0.651 nan 8.370 nan 0.000 0.510 197 H N -0.854 118.204 119.070 -0.020 0.000 2.885 197 H HA 0.381 4.937 4.556 -0.000 0.000 0.260 197 H C 0.165 175.471 175.328 -0.036 0.000 0.985 197 H CA 0.005 56.042 56.048 -0.018 0.000 1.210 197 H CB 0.957 30.710 29.762 -0.015 0.000 1.466 197 H HN 0.022 nan 8.280 nan 0.000 0.493 198 E N -0.123 120.103 120.200 0.043 0.000 2.393 198 E HA 0.774 5.124 4.350 -0.000 0.000 0.273 198 E C -1.127 175.401 176.600 -0.121 0.000 0.918 198 E CA -1.175 55.197 56.400 -0.047 0.000 0.773 198 E CB 3.052 32.718 29.700 -0.057 0.000 1.275 198 E HN 0.170 nan 8.360 nan 0.000 0.451 199 A N 0.802 123.494 122.820 -0.213 0.000 2.572 199 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 199 A C -0.925 176.418 177.584 -0.401 0.000 1.072 199 A CA -0.673 51.146 52.037 -0.364 0.000 0.691 199 A CB 1.863 20.514 19.000 -0.583 0.000 1.291 199 A HN 0.400 nan 8.150 nan 0.000 0.404 200 T N 2.047 116.365 114.554 -0.393 0.000 2.806 200 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 200 T C -0.280 174.188 174.700 -0.386 0.000 0.966 200 T CA 0.121 62.019 62.100 -0.337 0.000 1.060 200 T CB 0.091 68.826 68.868 -0.221 0.000 0.927 200 T HN 0.404 nan 8.240 nan 0.000 0.485 201 L N 3.679 124.632 121.223 -0.450 0.000 2.296 201 L HA 0.576 4.916 4.340 -0.000 0.000 0.286 201 L C 0.381 177.186 176.870 -0.108 0.000 1.023 201 L CA -0.733 53.895 54.840 -0.354 0.000 0.812 201 L CB 1.441 43.138 42.059 -0.603 0.000 1.223 201 L HN 0.408 nan 8.230 nan 0.000 0.421 202 R N 2.714 123.271 120.500 0.095 0.000 2.393 202 R HA 0.417 4.757 4.340 -0.000 0.000 0.315 202 R C -1.250 175.166 176.300 0.193 0.000 0.952 202 R CA -0.445 55.703 56.100 0.080 0.000 0.842 202 R CB 1.589 31.763 30.300 -0.209 0.000 1.163 202 R HN 0.699 nan 8.270 nan 0.000 0.450 203 c N 6.594 125.336 118.600 0.237 0.000 2.265 203 c HA 0.509 5.078 4.570 -0.000 0.000 0.332 203 c C -0.826 173.235 174.090 -0.049 0.000 1.248 203 c CA -0.663 55.694 56.329 0.047 0.000 1.727 203 c CB -0.635 41.693 42.510 -0.303 0.000 2.348 203 c HN 0.889 nan 8.230 nan 0.000 0.519 204 W N 4.477 125.764 121.300 -0.022 0.000 2.469 204 W HA 0.600 5.260 4.660 -0.000 0.000 0.320 204 W C 0.082 176.667 176.519 0.111 0.000 1.086 204 W CA -0.344 57.044 57.345 0.072 0.000 1.211 204 W CB 1.404 30.819 29.460 -0.075 0.000 1.298 204 W HN 0.913 nan 8.180 nan 0.000 0.525 205 A N 4.688 127.759 122.820 0.419 0.000 2.330 205 A HA 0.888 5.208 4.320 -0.000 0.000 0.313 205 A C -1.415 176.522 177.584 0.588 0.000 1.124 205 A CA -0.611 51.627 52.037 0.336 0.000 0.774 205 A CB 0.674 19.665 19.000 -0.015 0.000 1.198 205 A HN 0.685 nan 8.150 nan 0.000 0.465 206 L N 1.360 122.885 121.223 0.504 0.000 2.388 206 L HA 0.710 5.050 4.340 -0.000 0.000 0.264 206 L C 1.070 178.148 176.870 0.347 0.000 0.998 206 L CA -0.154 54.941 54.840 0.426 0.000 0.817 206 L CB 2.251 44.483 42.059 0.290 0.000 1.338 206 L HN 1.291 nan 8.230 nan 0.000 0.414 207 G N 1.631 110.545 108.800 0.189 0.000 2.143 207 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 207 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 207 G C -0.284 174.707 174.900 0.153 0.000 0.991 207 G CA 0.414 45.581 45.100 0.112 0.000 0.689 207 G HN 0.540 nan 8.290 nan 0.000 0.522 208 F N -0.996 119.016 119.950 0.103 0.000 2.399 208 F HA 0.861 5.388 4.527 0.000 0.000 0.328 208 F C -0.265 175.722 175.800 0.311 0.000 1.084 208 F CA -2.973 55.058 58.000 0.052 0.000 1.053 208 F CB 1.089 39.925 39.000 -0.274 0.000 1.209 208 F HN 0.165 nan 8.300 nan 0.000 0.502 209 Y N 3.614 124.144 120.300 0.383 0.000 2.441 209 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 209 Y C -2.912 173.306 175.900 0.529 0.000 1.061 209 Y CA -2.478 55.884 58.100 0.437 0.000 1.032 209 Y CB 2.372 41.003 38.460 0.285 0.000 1.266 209 Y HN 0.544 nan 8.280 nan 0.000 0.441 210 P HA 0.236 nan 4.420 nan 0.000 0.297 210 P C -0.118 177.150 177.300 -0.054 0.000 1.303 210 P CA 0.356 63.074 63.100 -0.636 0.000 0.753 210 P CB 1.028 32.363 31.700 -0.608 0.000 1.281 211 A N -1.088 121.479 122.820 -0.422 0.000 1.969 211 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 211 A C 1.181 178.739 177.584 -0.044 0.000 1.169 211 A CA 1.123 52.810 52.037 -0.583 0.000 0.635 211 A CB -1.186 17.090 19.000 -1.208 0.000 0.810 211 A HN 0.579 nan 8.150 nan 0.000 0.445 212 E N 0.073 120.218 120.200 -0.092 0.000 2.417 212 E HA 0.392 4.742 4.350 -0.000 0.000 0.261 212 E C -0.592 176.017 176.600 0.015 0.000 1.000 212 E CA 0.433 56.790 56.400 -0.071 0.000 0.919 212 E CB -0.028 29.590 29.700 -0.136 0.000 0.955 212 E HN 0.409 nan 8.360 nan 0.000 0.455 213 I N 2.898 123.467 120.570 -0.002 0.000 3.004 213 I HA 0.343 4.513 4.170 -0.000 0.000 0.305 213 I C -1.268 174.804 176.117 -0.074 0.000 1.312 213 I CA -0.492 60.775 61.300 -0.055 0.000 0.992 213 I CB 2.366 40.222 38.000 -0.239 0.000 1.282 213 I HN 0.439 nan 8.210 nan 0.000 0.449 214 T N 6.357 120.860 114.554 -0.084 0.000 2.840 214 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 214 T C -0.816 173.836 174.700 -0.079 0.000 0.991 214 T CA -0.412 61.648 62.100 -0.068 0.000 0.964 214 T CB 1.160 69.998 68.868 -0.050 0.000 0.954 214 T HN 0.251 nan 8.240 nan 0.000 0.438 215 L N 3.968 125.146 121.223 -0.075 0.000 2.333 215 L HA 0.742 5.082 4.340 -0.000 0.000 0.280 215 L C 0.238 177.069 176.870 -0.065 0.000 1.004 215 L CA -0.804 53.980 54.840 -0.093 0.000 0.820 215 L CB 1.832 43.830 42.059 -0.101 0.000 1.247 215 L HN 0.772 nan 8.230 nan 0.000 0.416 216 T N -2.088 112.423 114.554 -0.071 0.000 2.916 216 T HA 0.529 4.879 4.350 -0.000 0.000 0.305 216 T C -1.339 173.378 174.700 0.028 0.000 1.119 216 T CA -0.708 61.397 62.100 0.008 0.000 1.008 216 T CB 1.374 70.254 68.868 0.021 0.000 1.129 216 T HN 0.393 nan 8.240 nan 0.000 0.480 217 W N 1.204 122.591 121.300 0.146 0.000 2.520 217 W HA 0.574 5.234 4.660 -0.000 0.000 0.323 217 W C 0.242 176.863 176.519 0.169 0.000 1.062 217 W CA -0.622 56.846 57.345 0.206 0.000 1.215 217 W CB 1.827 31.415 29.460 0.213 0.000 1.340 217 W HN 0.621 nan 8.180 nan 0.000 0.516 218 Q N 2.824 122.929 119.800 0.507 0.000 2.337 218 Q HA 0.421 4.761 4.340 -0.000 0.000 0.266 218 Q C -0.517 175.554 176.000 0.118 0.000 1.023 218 Q CA -1.131 54.820 55.803 0.247 0.000 0.829 218 Q CB 2.559 31.406 28.738 0.180 0.000 1.306 218 Q HN 0.351 nan 8.270 nan 0.000 0.449 219 R N 2.513 122.934 120.500 -0.132 0.000 2.265 219 R HA 0.124 4.464 4.340 -0.000 0.000 0.328 219 R C -0.980 175.178 176.300 -0.237 0.000 0.969 219 R CA -0.127 55.663 56.100 -0.517 0.000 0.832 219 R CB 0.571 30.470 30.300 -0.668 0.000 1.139 219 R HN 0.662 nan 8.270 nan 0.000 0.457 220 D N 3.708 124.001 120.400 -0.178 0.000 2.772 220 D HA -0.184 4.455 4.640 -0.000 0.000 0.233 220 D C 0.755 177.037 176.300 -0.030 0.000 1.143 220 D CA 1.777 55.732 54.000 -0.074 0.000 0.700 220 D CB -1.133 39.624 40.800 -0.072 0.000 1.076 220 D HN 1.074 nan 8.370 nan 0.000 0.430 221 G N -0.013 108.788 108.800 0.001 0.000 2.184 221 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.264 221 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.264 221 G C 0.101 174.991 174.900 -0.017 0.000 0.975 221 G CA 0.681 45.787 45.100 0.011 0.000 0.642 221 G HN 0.638 nan 8.290 nan 0.000 0.536 222 E N 1.031 121.217 120.200 -0.023 0.000 2.151 222 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 222 E C -0.651 175.949 176.600 -0.001 0.000 0.936 222 E CA -0.926 55.462 56.400 -0.021 0.000 0.777 222 E CB 0.528 30.214 29.700 -0.023 0.000 1.108 222 E HN 0.137 nan 8.360 nan 0.000 0.401 223 D N 3.811 124.208 120.400 -0.004 0.000 2.583 223 D HA -0.067 4.573 4.640 -0.000 0.000 0.232 223 D C -0.037 176.298 176.300 0.059 0.000 1.128 223 D CA 0.677 54.692 54.000 0.025 0.000 0.859 223 D CB 0.720 41.521 40.800 0.001 0.000 1.169 223 D HN 0.419 nan 8.370 nan 0.000 0.481 224 Q N 1.987 121.858 119.800 0.118 0.000 2.375 224 Q HA 0.074 4.414 4.340 -0.000 0.000 0.316 224 Q C 1.082 177.151 176.000 0.115 0.000 0.927 224 Q CA -0.116 55.762 55.803 0.125 0.000 1.029 224 Q CB 0.146 28.998 28.738 0.191 0.000 1.202 224 Q HN 0.430 nan 8.270 nan 0.000 0.431 225 T N 0.610 115.212 114.554 0.080 0.000 2.597 225 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 225 T C 1.647 176.380 174.700 0.055 0.000 1.053 225 T CA 1.336 63.474 62.100 0.063 0.000 1.165 225 T CB 0.123 69.013 68.868 0.037 0.000 0.863 225 T HN 0.296 nan 8.240 nan 0.000 0.427 226 Q N 0.846 120.672 119.800 0.043 0.000 2.291 226 Q HA -0.048 4.292 4.340 -0.000 0.000 0.205 226 Q C 1.373 177.396 176.000 0.038 0.000 0.970 226 Q CA 0.976 56.799 55.803 0.034 0.000 0.876 226 Q CB -0.152 28.601 28.738 0.025 0.000 0.935 226 Q HN 0.642 nan 8.270 nan 0.000 0.455 227 D N -0.084 120.347 120.400 0.053 0.000 2.369 227 D HA 0.050 4.690 4.640 -0.000 0.000 0.211 227 D C -0.187 176.146 176.300 0.056 0.000 1.077 227 D CA 0.185 54.215 54.000 0.049 0.000 0.842 227 D CB 0.775 41.606 40.800 0.052 0.000 0.947 227 D HN 0.016 nan 8.370 nan 0.000 0.509 228 T N 1.103 115.711 114.554 0.089 0.000 2.767 228 T HA 0.150 4.500 4.350 -0.000 0.000 0.288 228 T C 0.066 174.830 174.700 0.106 0.000 0.963 228 T CA -0.484 61.694 62.100 0.130 0.000 1.019 228 T CB 2.363 71.361 68.868 0.218 0.000 0.923 228 T HN -0.036 nan 8.240 nan 0.000 0.468 229 E N 4.076 124.349 120.200 0.122 0.000 2.152 229 E HA 0.286 4.635 4.350 -0.000 0.000 0.285 229 E C -0.956 175.697 176.600 0.088 0.000 1.043 229 E CA -0.416 56.048 56.400 0.107 0.000 0.839 229 E CB 0.411 30.208 29.700 0.161 0.000 1.069 229 E HN 0.526 nan 8.360 nan 0.000 0.399 230 L N 5.864 127.060 121.223 -0.045 0.000 2.287 230 L HA 0.321 4.661 4.340 -0.000 0.000 0.287 230 L C 0.046 176.696 176.870 -0.367 0.000 1.022 230 L CA -1.098 53.643 54.840 -0.165 0.000 0.814 230 L CB 1.554 43.557 42.059 -0.093 0.000 1.217 230 L HN 0.457 nan 8.230 nan 0.000 0.420 231 V N 0.334 119.816 119.914 -0.721 0.000 2.834 231 V HA 0.274 4.394 4.120 -0.000 0.000 0.301 231 V C 0.298 176.174 176.094 -0.364 0.000 1.066 231 V CA -0.838 61.063 62.300 -0.666 0.000 1.052 231 V CB 1.273 32.458 31.823 -1.063 0.000 1.021 231 V HN 0.901 nan 8.190 nan 0.000 0.480 232 E N 2.254 122.313 120.200 -0.234 0.000 2.452 232 E HA 0.049 4.399 4.350 -0.000 0.000 0.261 232 E C 0.026 176.568 176.600 -0.096 0.000 0.987 232 E CA -0.230 56.090 56.400 -0.134 0.000 0.926 232 E CB 0.413 30.056 29.700 -0.094 0.000 0.934 232 E HN 0.877 nan 8.360 nan 0.000 0.452 233 T N 5.486 120.019 114.554 -0.035 0.000 2.905 233 T HA 0.027 4.377 4.350 -0.000 0.000 0.299 233 T C 0.078 174.833 174.700 0.091 0.000 1.024 233 T CA 0.271 62.408 62.100 0.061 0.000 1.151 233 T CB 0.064 68.967 68.868 0.058 0.000 0.987 233 T HN 0.514 nan 8.240 nan 0.000 0.535 234 R N 3.248 123.848 120.500 0.166 0.000 2.744 234 R HA 0.583 4.923 4.340 -0.000 0.000 0.279 234 R C -3.300 173.122 176.300 0.204 0.000 0.977 234 R CA -2.445 53.747 56.100 0.154 0.000 0.906 234 R CB 1.617 31.965 30.300 0.081 0.000 1.197 234 R HN 0.275 nan 8.270 nan 0.000 0.463 235 P HA 0.131 nan 4.420 nan 0.000 0.284 235 P C -0.134 177.072 177.300 -0.156 0.000 1.253 235 P CA -0.266 62.727 63.100 -0.177 0.000 0.800 235 P CB 1.793 33.420 31.700 -0.121 0.000 0.961 236 A N 2.849 125.518 122.820 -0.251 0.000 2.021 236 A HA 0.319 4.639 4.320 -0.000 0.000 0.216 236 A C 1.640 179.156 177.584 -0.113 0.000 1.163 236 A CA 1.455 53.411 52.037 -0.134 0.000 0.676 236 A CB -1.176 17.747 19.000 -0.127 0.000 0.818 236 A HN 0.690 nan 8.150 nan 0.000 0.453 237 G N -0.077 108.630 108.800 -0.155 0.000 2.218 237 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 237 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 237 G C 0.172 175.012 174.900 -0.100 0.000 0.994 237 G CA 0.645 45.681 45.100 -0.106 0.000 0.637 237 G HN 0.804 nan 8.290 nan 0.000 0.505 238 D N -0.099 120.231 120.400 -0.117 0.000 2.559 238 D HA 0.342 4.982 4.640 -0.000 0.000 0.234 238 D C 1.272 177.509 176.300 -0.106 0.000 1.226 238 D CA 0.304 54.250 54.000 -0.090 0.000 0.830 238 D CB -0.192 40.566 40.800 -0.069 0.000 1.028 238 D HN 1.107 nan 8.370 nan 0.000 0.492 239 R N -1.479 118.935 120.500 -0.143 0.000 3.590 239 R HA -0.237 4.103 4.340 -0.000 0.000 0.463 239 R C -0.350 175.822 176.300 -0.215 0.000 0.657 239 R CA 1.755 57.774 56.100 -0.134 0.000 1.512 239 R CB -2.955 27.288 30.300 -0.096 0.000 2.154 239 R HN 0.343 nan 8.270 nan 0.000 0.409 240 T N -1.546 112.842 114.554 -0.277 0.000 2.862 240 T HA 0.711 5.061 4.350 -0.000 0.000 0.276 240 T C 0.025 174.263 174.700 -0.771 0.000 0.974 240 T CA -0.467 61.453 62.100 -0.301 0.000 0.966 240 T CB 0.965 69.761 68.868 -0.120 0.000 1.072 240 T HN 0.205 nan 8.240 nan 0.000 0.538 241 F N -0.398 119.288 119.950 -0.441 0.000 2.611 241 F HA 0.608 5.135 4.527 -0.000 0.000 0.324 241 F C 0.394 175.746 175.800 -0.747 0.000 1.061 241 F CA -1.015 56.608 58.000 -0.629 0.000 0.954 241 F CB 2.348 40.875 39.000 -0.787 0.000 1.301 241 F HN 0.568 nan 8.300 nan 0.000 0.482 242 Q N 1.054 120.810 119.800 -0.073 0.000 2.423 242 Q HA 0.641 4.981 4.340 -0.000 0.000 0.278 242 Q C -1.416 174.820 176.000 0.393 0.000 1.097 242 Q CA -1.293 54.671 55.803 0.269 0.000 0.809 242 Q CB 3.769 32.676 28.738 0.281 0.000 1.391 242 Q HN 0.508 nan 8.270 nan 0.000 0.428 243 K N 1.513 122.194 120.400 0.468 0.000 2.578 243 K HA 0.431 4.751 4.320 -0.000 0.000 0.269 243 K C -1.920 174.754 176.600 0.124 0.000 0.941 243 K CA -0.573 55.833 56.287 0.199 0.000 0.847 243 K CB 1.871 34.503 32.500 0.219 0.000 1.397 243 K HN 0.745 nan 8.250 nan 0.000 0.422 244 W N 0.817 122.010 121.300 -0.180 0.000 2.992 244 W HA 0.836 5.496 4.660 -0.000 0.000 0.342 244 W C -1.754 174.641 176.519 -0.207 0.000 1.176 244 W CA -1.151 55.974 57.345 -0.367 0.000 1.118 244 W CB 1.316 30.207 29.460 -0.949 0.000 1.457 244 W HN 0.650 nan 8.180 nan 0.000 0.573 245 A N 1.144 124.158 122.820 0.324 0.000 2.374 245 A HA 0.839 5.159 4.320 -0.000 0.000 0.305 245 A C -1.351 176.589 177.584 0.593 0.000 1.053 245 A CA -0.543 51.723 52.037 0.382 0.000 0.726 245 A CB 1.218 20.338 19.000 0.200 0.000 1.229 245 A HN 1.228 nan 8.150 nan 0.000 0.431 246 A N 1.273 124.400 122.820 0.512 0.000 2.401 246 A HA 0.847 5.166 4.320 -0.000 0.000 0.310 246 A C -1.156 176.427 177.584 -0.001 0.000 1.075 246 A CA -0.659 51.513 52.037 0.225 0.000 0.746 246 A CB 1.702 20.736 19.000 0.056 0.000 1.277 246 A HN 1.821 nan 8.150 nan 0.000 0.425 247 V N 1.914 121.606 119.914 -0.370 0.000 2.876 247 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 247 V C -0.935 174.885 176.094 -0.456 0.000 1.085 247 V CA -0.479 61.547 62.300 -0.457 0.000 0.945 247 V CB 2.283 33.638 31.823 -0.780 0.000 1.017 247 V HN 0.787 nan 8.190 nan 0.000 0.428 248 V N 6.249 125.974 119.914 -0.315 0.000 2.370 248 V HA 0.570 4.690 4.120 -0.000 0.000 0.279 248 V C -0.168 175.744 176.094 -0.304 0.000 1.029 248 V CA -0.293 61.838 62.300 -0.282 0.000 0.870 248 V CB 1.461 33.186 31.823 -0.163 0.000 0.984 248 V HN 0.802 nan 8.190 nan 0.000 0.451 249 V N 3.813 123.511 119.914 -0.361 0.000 2.735 249 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 249 V C -2.852 173.156 176.094 -0.143 0.000 1.061 249 V CA -2.936 59.160 62.300 -0.341 0.000 0.913 249 V CB 2.009 33.383 31.823 -0.748 0.000 1.005 249 V HN 0.649 nan 8.190 nan 0.000 0.428 250 P HA 0.226 nan 4.420 nan 0.000 0.268 250 P C -0.084 177.225 177.300 0.014 0.000 1.204 250 P CA 0.403 63.511 63.100 0.014 0.000 0.768 250 P CB 0.485 32.218 31.700 0.055 0.000 0.842 251 S N 2.208 117.914 115.700 0.010 0.000 2.549 251 S HA 0.363 4.833 4.470 -0.000 0.000 0.286 251 S C 1.569 176.195 174.600 0.044 0.000 1.314 251 S CA 0.917 59.132 58.200 0.025 0.000 1.062 251 S CB -0.128 63.078 63.200 0.008 0.000 0.865 251 S HN 0.900 nan 8.310 nan 0.000 0.498 252 G N 2.679 111.524 108.800 0.075 0.000 2.232 252 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 252 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 252 G C 0.303 175.264 174.900 0.101 0.000 0.996 252 G CA 0.119 45.265 45.100 0.078 0.000 0.626 252 G HN 0.666 nan 8.290 nan 0.000 0.509 253 E N 0.277 120.548 120.200 0.119 0.000 2.476 253 E HA 0.266 4.616 4.350 -0.000 0.000 0.196 253 E C 1.586 178.338 176.600 0.253 0.000 1.029 253 E CA 0.092 56.594 56.400 0.170 0.000 0.896 253 E CB 0.209 30.020 29.700 0.186 0.000 1.012 253 E HN 0.524 nan 8.360 nan 0.000 0.475 254 E N 1.029 121.356 120.200 0.213 0.000 2.118 254 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 254 E C 1.630 178.438 176.600 0.346 0.000 0.992 254 E CA 0.970 57.517 56.400 0.244 0.000 0.804 254 E CB 0.077 29.957 29.700 0.301 0.000 0.741 254 E HN 0.119 nan 8.360 nan 0.000 0.458 255 Q N -0.091 119.875 119.800 0.278 0.000 2.482 255 Q HA 0.012 4.352 4.340 -0.000 0.000 0.209 255 Q C 1.297 177.422 176.000 0.208 0.000 0.961 255 Q CA 0.538 56.479 55.803 0.230 0.000 0.945 255 Q CB 0.139 28.965 28.738 0.146 0.000 1.012 255 Q HN 0.291 nan 8.270 nan 0.000 0.515 256 R N -0.745 119.889 120.500 0.223 0.000 2.313 256 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 256 R C -0.191 176.118 176.300 0.016 0.000 0.958 256 R CA 0.181 56.332 56.100 0.085 0.000 1.047 256 R CB 0.349 30.649 30.300 0.001 0.000 0.955 256 R HN 0.104 nan 8.270 nan 0.000 0.481 257 Y N 0.224 120.626 120.300 0.170 0.000 2.360 257 Y HA 0.245 4.795 4.550 0.000 0.000 0.337 257 Y C 0.438 176.599 175.900 0.435 0.000 1.039 257 Y CA -0.872 57.395 58.100 0.278 0.000 1.109 257 Y CB 1.908 40.440 38.460 0.119 0.000 1.201 257 Y HN -0.137 nan 8.280 nan 0.000 0.458 258 T N -0.676 114.245 114.554 0.612 0.000 2.848 258 T HA 0.432 4.782 4.350 -0.000 0.000 0.285 258 T C -0.853 173.902 174.700 0.091 0.000 0.995 258 T CA -0.824 61.467 62.100 0.319 0.000 0.970 258 T CB 0.928 69.871 68.868 0.125 0.000 0.976 258 T HN 0.779 nan 8.240 nan 0.000 0.441 259 c N 4.602 122.922 118.600 -0.466 0.000 2.388 259 c HA 0.562 5.132 4.570 -0.000 0.000 0.362 259 c C -0.218 173.509 174.090 -0.605 0.000 1.266 259 c CA -0.316 55.517 56.329 -0.827 0.000 2.028 259 c CB -0.803 41.018 42.510 -1.148 0.000 2.440 259 c HN 0.988 nan 8.230 nan 0.000 0.547 260 H N 4.198 123.102 119.070 -0.276 0.000 2.505 260 H HA 0.541 5.097 4.556 -0.000 0.000 0.338 260 H C -0.898 174.342 175.328 -0.147 0.000 1.057 260 H CA -0.407 55.550 56.048 -0.151 0.000 1.202 260 H CB 1.763 31.472 29.762 -0.088 0.000 1.466 260 H HN 0.503 nan 8.280 nan 0.000 0.499 261 V N 4.016 123.909 119.914 -0.036 0.000 2.487 261 V HA 0.220 4.340 4.120 -0.000 0.000 0.298 261 V C -0.381 175.696 176.094 -0.029 0.000 1.028 261 V CA -0.822 61.440 62.300 -0.064 0.000 0.860 261 V CB 1.924 33.690 31.823 -0.096 0.000 0.991 261 V HN 0.732 nan 8.190 nan 0.000 0.427 262 Q N 3.221 123.001 119.800 -0.033 0.000 2.333 262 Q HA 0.740 5.080 4.340 -0.000 0.000 0.267 262 Q C -1.142 174.861 176.000 0.006 0.000 1.012 262 Q CA -0.711 55.084 55.803 -0.013 0.000 0.824 262 Q CB 2.723 31.447 28.738 -0.023 0.000 1.290 262 Q HN 0.880 nan 8.270 nan 0.000 0.449 263 H N -0.123 118.898 119.070 -0.081 0.000 3.085 263 H HA 0.034 4.590 4.556 -0.000 0.000 0.356 263 H C 0.251 175.562 175.328 -0.029 0.000 1.178 263 H CA -0.350 55.651 56.048 -0.079 0.000 1.214 263 H CB 1.593 31.285 29.762 -0.117 0.000 1.881 263 H HN 0.805 nan 8.280 nan 0.000 0.538 264 E N 2.683 122.606 120.200 -0.461 0.000 2.169 264 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 264 E C 1.422 178.024 176.600 0.004 0.000 1.016 264 E CA 1.913 58.168 56.400 -0.241 0.000 0.817 264 E CB -0.431 29.074 29.700 -0.325 0.000 0.736 264 E HN 0.821 nan 8.360 nan 0.000 0.462 265 G N 0.563 109.531 108.800 0.281 0.000 2.679 265 G HA2 0.019 3.979 3.960 -0.000 0.000 0.212 265 G HA3 0.019 3.979 3.960 -0.000 0.000 0.212 265 G C 0.592 175.607 174.900 0.192 0.000 1.137 265 G CA -0.044 45.241 45.100 0.309 0.000 0.787 265 G HN 0.109 nan 8.290 nan 0.000 0.534 266 L N 0.726 122.045 121.223 0.160 0.000 2.307 266 L HA 0.291 4.631 4.340 -0.000 0.000 0.282 266 L C -0.983 175.922 176.870 0.058 0.000 1.051 266 L CA -1.909 52.986 54.840 0.091 0.000 0.804 266 L CB 1.939 44.043 42.059 0.075 0.000 1.197 266 L HN -0.096 nan 8.230 nan 0.000 0.431 267 P HA -0.104 nan 4.420 nan 0.000 0.217 267 P C -0.602 176.712 177.300 0.024 0.000 1.150 267 P CA 1.279 64.398 63.100 0.032 0.000 0.832 267 P CB 0.123 31.841 31.700 0.029 0.000 0.787 268 K N -1.990 118.424 120.400 0.025 0.000 2.536 268 K HA 0.567 4.887 4.320 -0.000 0.000 0.269 268 K C -3.169 173.444 176.600 0.021 0.000 0.965 268 K CA -2.408 53.891 56.287 0.020 0.000 0.860 268 K CB 0.799 33.310 32.500 0.018 0.000 1.423 268 K HN -0.315 nan 8.250 nan 0.000 0.438 269 P HA 0.079 nan 4.420 nan 0.000 0.269 269 P C -0.681 176.629 177.300 0.017 0.000 1.209 269 P CA -0.185 62.929 63.100 0.023 0.000 0.776 269 P CB 0.490 32.211 31.700 0.035 0.000 0.876 270 L N 1.731 122.953 121.223 -0.003 0.000 2.334 270 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 270 L C 0.460 177.275 176.870 -0.092 0.000 1.036 270 L CA -0.347 54.473 54.840 -0.033 0.000 0.807 270 L CB 1.621 43.658 42.059 -0.037 0.000 1.231 270 L HN 0.296 nan 8.230 nan 0.000 0.438 271 T N 3.576 118.053 114.554 -0.128 0.000 2.792 271 T HA 0.685 5.035 4.350 -0.000 0.000 0.280 271 T C -0.490 174.098 174.700 -0.187 0.000 0.990 271 T CA -0.429 61.500 62.100 -0.285 0.000 0.960 271 T CB 1.548 70.275 68.868 -0.234 0.000 0.939 271 T HN 0.139 nan 8.240 nan 0.000 0.439 272 L N 3.175 124.268 121.223 -0.218 0.000 2.333 272 L HA 0.799 5.139 4.340 -0.000 0.000 0.263 272 L C 0.190 177.044 176.870 -0.026 0.000 1.014 272 L CA -0.934 53.852 54.840 -0.090 0.000 0.820 272 L CB 1.813 43.832 42.059 -0.067 0.000 1.352 272 L HN 0.658 nan 8.230 nan 0.000 0.421 273 R N -0.607 119.948 120.500 0.091 0.000 2.817 273 R HA 0.493 4.833 4.340 -0.000 0.000 0.268 273 R C -1.718 174.765 176.300 0.305 0.000 1.027 273 R CA -0.884 55.356 56.100 0.233 0.000 0.928 273 R CB 0.881 31.299 30.300 0.197 0.000 1.228 273 R HN 0.494 nan 8.270 nan 0.000 0.469 274 W N 1.388 122.796 121.300 0.180 0.000 2.368 274 W HA 0.429 5.088 4.660 -0.000 0.000 0.316 274 W C -0.403 176.150 176.519 0.056 0.000 1.375 274 W CA 1.390 58.805 57.345 0.116 0.000 1.261 274 W CB -0.196 29.320 29.460 0.093 0.000 1.298 274 W HN 1.021 nan 8.180 nan 0.000 0.539 275 E N 0.000 120.045 120.200 -0.258 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