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 3nbw_1_B DATA FIRST_RESID 0 DATA SEQUENCE VPRGSQILCV GLVVLDVISL VDKYPKEDSE IRCLSQRWQR GGNASNSCTV DATA SEQUENCE LSLLGAPCAF MGSMAPGHVA DFLVADFRRR GVDVSQVAWQ SKGDTPSSCC DATA SEQUENCE IINNSNGNRT IVLHDTSLPD VSATDFEKVD LTQFKWIHIE GRNASEQVKM DATA SEQUENCE LQRIDAHNTR QPPEQKIRVS VEVEKPREEL FQLFGYGDVV FVSKDVAKHL DATA SEQUENCE GFQSAEEALR GLYGRVRKGA VLVCAWAEEG ADALGPDGKL LHSDAFPPPR DATA SEQUENCE VVDTLGAGDT FNASVIFSLS QGRSVQEALR FGCQVAGKKC GLQGFDGIV 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.057 176.094 -0.061 0.000 1.182 0 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 0 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 1 P HA 0.198 nan 4.420 nan 0.000 0.266 1 P C 0.133 177.404 177.300 -0.049 0.000 1.195 1 P CA -0.255 62.825 63.100 -0.033 0.000 0.768 1 P CB 0.480 32.173 31.700 -0.012 0.000 0.838 2 R N 1.994 122.467 120.500 -0.045 0.000 2.566 2 R HA 0.157 4.496 4.340 -0.001 0.000 0.273 2 R C 0.986 177.273 176.300 -0.020 0.000 0.981 2 R CA 1.166 57.238 56.100 -0.047 0.000 1.091 2 R CB -0.641 29.646 30.300 -0.022 0.000 0.924 2 R HN 0.837 nan 8.270 nan 0.000 0.411 3 G N 2.679 111.467 108.800 -0.020 0.000 2.305 3 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.287 3 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.287 3 G C 0.441 175.376 174.900 0.058 0.000 1.036 3 G CA 0.743 45.866 45.100 0.038 0.000 0.887 3 G HN 0.783 nan 8.290 nan 0.000 0.505 4 S N -2.291 113.435 115.700 0.043 0.000 2.520 4 S HA 0.367 4.836 4.470 -0.001 0.000 0.219 4 S C 0.689 175.358 174.600 0.115 0.000 1.028 4 S CA 0.376 58.616 58.200 0.066 0.000 0.921 4 S CB 0.591 63.812 63.200 0.035 0.000 0.844 4 S HN 0.573 nan 8.310 nan 0.000 0.495 5 Q N 0.493 120.389 119.800 0.159 0.000 2.266 5 Q HA 0.608 4.947 4.340 -0.001 0.000 0.261 5 Q C -1.252 174.965 176.000 0.362 0.000 0.985 5 Q CA -0.614 55.343 55.803 0.256 0.000 0.873 5 Q CB 2.001 30.925 28.738 0.310 0.000 1.306 5 Q HN 0.413 nan 8.270 nan 0.000 0.447 6 I N 2.872 123.611 120.570 0.281 0.000 2.336 6 I HA 0.234 4.403 4.170 -0.001 0.000 0.292 6 I C -0.827 175.389 176.117 0.166 0.000 0.991 6 I CA -0.747 60.703 61.300 0.250 0.000 1.227 6 I CB 1.092 39.179 38.000 0.144 0.000 1.366 6 I HN 0.316 nan 8.210 nan 0.000 0.466 7 L N 7.722 128.973 121.223 0.048 0.000 2.295 7 L HA 0.541 4.881 4.340 -0.001 0.000 0.285 7 L C -0.887 175.973 176.870 -0.018 0.000 1.035 7 L CA 0.071 54.807 54.840 -0.173 0.000 0.806 7 L CB 1.176 42.755 42.059 -0.799 0.000 1.214 7 L HN 0.636 nan 8.230 nan 0.000 0.426 8 C N 4.418 123.718 119.300 -0.000 0.000 2.379 8 C HA 0.723 5.182 4.460 -0.001 0.000 0.323 8 C C -0.297 174.633 174.990 -0.101 0.000 1.262 8 C CA -1.001 58.063 59.018 0.076 0.000 1.581 8 C CB 1.207 29.061 27.740 0.190 0.000 2.221 8 C HN 0.576 nan 8.230 nan 0.000 0.497 9 V N 3.619 123.451 119.914 -0.136 0.000 2.384 9 V HA 0.962 5.081 4.120 -0.001 0.000 0.287 9 V C 0.594 176.575 176.094 -0.188 0.000 1.020 9 V CA 0.524 62.662 62.300 -0.270 0.000 0.850 9 V CB 0.870 32.535 31.823 -0.262 0.000 0.987 9 V HN 1.281 nan 8.190 nan 0.000 0.436 10 G N 3.460 112.133 108.800 -0.211 0.000 2.399 10 G HA2 0.363 4.322 3.960 -0.001 0.000 0.256 10 G HA3 0.363 4.322 3.960 -0.001 0.000 0.256 10 G C -1.815 173.142 174.900 0.095 0.000 1.236 10 G CA -0.831 44.249 45.100 -0.034 0.000 0.914 10 G HN 0.640 nan 8.290 nan 0.000 0.482 11 L N 0.783 122.098 121.223 0.153 0.000 2.331 11 L HA 0.754 5.094 4.340 -0.001 0.000 0.278 11 L C 0.107 177.132 176.870 0.259 0.000 1.106 11 L CA -0.507 54.424 54.840 0.152 0.000 0.824 11 L CB 1.394 43.481 42.059 0.047 0.000 1.142 11 L HN 0.694 nan 8.230 nan 0.000 0.443 12 V N 6.511 126.561 119.914 0.226 0.000 2.555 12 V HA 0.764 4.883 4.120 -0.001 0.000 0.302 12 V C -1.124 174.940 176.094 -0.050 0.000 1.038 12 V CA -0.332 61.981 62.300 0.022 0.000 0.887 12 V CB 2.061 33.816 31.823 -0.114 0.000 0.991 12 V HN 0.701 nan 8.190 nan 0.000 0.434 13 V N 7.429 127.293 119.914 -0.085 0.000 2.925 13 V HA 0.601 4.721 4.120 -0.001 0.000 0.311 13 V C -1.355 174.700 176.094 -0.066 0.000 1.104 13 V CA -0.888 61.356 62.300 -0.094 0.000 0.954 13 V CB 2.131 33.886 31.823 -0.113 0.000 1.022 13 V HN 0.977 nan 8.190 nan 0.000 0.427 14 L N 5.320 126.500 121.223 -0.071 0.000 2.278 14 L HA 0.599 4.938 4.340 -0.001 0.000 0.287 14 L C -0.468 176.305 176.870 -0.162 0.000 1.072 14 L CA 0.249 55.027 54.840 -0.104 0.000 0.819 14 L CB 0.435 42.383 42.059 -0.185 0.000 1.176 14 L HN 0.652 nan 8.230 nan 0.000 0.435 15 D N 4.840 125.166 120.400 -0.124 0.000 2.233 15 D HA 0.299 4.939 4.640 -0.001 0.000 0.240 15 D C -0.651 175.534 176.300 -0.192 0.000 1.074 15 D CA -0.070 53.857 54.000 -0.121 0.000 0.838 15 D CB 2.259 43.029 40.800 -0.050 0.000 1.124 15 D HN 0.308 nan 8.370 nan 0.000 0.475 16 V N 4.195 123.967 119.914 -0.238 0.000 2.347 16 V HA 0.373 4.493 4.120 -0.001 0.000 0.280 16 V C 0.317 176.352 176.094 -0.098 0.000 1.021 16 V CA -0.607 61.537 62.300 -0.260 0.000 0.847 16 V CB 1.058 32.628 31.823 -0.422 0.000 0.990 16 V HN 0.361 nan 8.190 nan 0.000 0.444 17 I N 3.846 124.403 120.570 -0.022 0.000 2.382 17 I HA 0.442 4.611 4.170 -0.001 0.000 0.286 17 I C 0.070 176.201 176.117 0.024 0.000 1.002 17 I CA 0.050 61.351 61.300 0.001 0.000 1.135 17 I CB 1.862 39.865 38.000 0.005 0.000 1.288 17 I HN 0.467 nan 8.210 nan 0.000 0.448 18 S N 6.472 122.182 115.700 0.017 0.000 2.498 18 S HA 0.506 4.975 4.470 -0.001 0.000 0.317 18 S C -0.648 173.965 174.600 0.022 0.000 1.090 18 S CA -0.466 57.748 58.200 0.023 0.000 1.089 18 S CB 1.450 64.659 63.200 0.015 0.000 0.997 18 S HN 0.390 nan 8.310 nan 0.000 0.470 19 L N 6.370 127.605 121.223 0.021 0.000 2.276 19 L HA 0.690 5.029 4.340 -0.001 0.000 0.286 19 L C -0.489 176.392 176.870 0.019 0.000 1.061 19 L CA -0.151 54.700 54.840 0.020 0.000 0.807 19 L CB 0.826 42.893 42.059 0.015 0.000 1.177 19 L HN 0.475 nan 8.230 nan 0.000 0.429 20 V N 1.459 121.388 119.914 0.025 0.000 3.001 20 V HA 0.590 4.709 4.120 -0.001 0.000 0.314 20 V C 0.416 176.525 176.094 0.026 0.000 1.099 20 V CA -0.708 61.604 62.300 0.021 0.000 0.989 20 V CB 1.669 33.502 31.823 0.018 0.000 1.040 20 V HN 0.692 nan 8.190 nan 0.000 0.434 21 D N 1.619 122.030 120.400 0.019 0.000 2.077 21 D HA -0.020 4.620 4.640 -0.001 0.000 0.193 21 D C 0.652 176.972 176.300 0.033 0.000 0.989 21 D CA 2.050 56.062 54.000 0.020 0.000 0.831 21 D CB 0.208 41.015 40.800 0.012 0.000 0.979 21 D HN 0.842 nan 8.370 nan 0.000 0.449 22 K N -0.820 119.602 120.400 0.036 0.000 2.328 22 K HA 0.266 4.585 4.320 -0.001 0.000 0.246 22 K C -0.783 175.871 176.600 0.090 0.000 0.955 22 K CA -0.983 55.342 56.287 0.064 0.000 0.817 22 K CB 1.400 33.928 32.500 0.047 0.000 1.208 22 K HN -0.169 nan 8.250 nan 0.000 0.432 23 Y N 2.618 122.915 120.300 -0.005 0.000 2.632 23 Y HA 0.077 4.627 4.550 -0.000 0.000 0.329 23 Y C -2.067 173.830 175.900 -0.006 0.000 1.174 23 Y CA -1.298 56.798 58.100 -0.006 0.000 1.469 23 Y CB 0.272 38.728 38.460 -0.007 0.000 1.242 23 Y HN 0.483 nan 8.280 nan 0.000 0.540 24 P HA 0.046 nan 4.420 nan 0.000 0.267 24 P C -1.051 176.038 177.300 -0.352 0.000 1.205 24 P CA 0.060 62.933 63.100 -0.378 0.000 0.765 24 P CB 0.424 31.896 31.700 -0.381 0.000 0.828 25 K N 2.513 122.823 120.400 -0.150 0.000 2.298 25 K HA 0.085 4.405 4.320 -0.001 0.000 0.280 25 K C 0.470 177.017 176.600 -0.088 0.000 1.032 25 K CA -0.405 55.835 56.287 -0.078 0.000 0.958 25 K CB 0.757 33.239 32.500 -0.031 0.000 0.978 25 K HN 0.523 nan 8.250 nan 0.000 0.472 26 E N 1.751 121.916 120.200 -0.058 0.000 2.481 26 E HA -0.200 4.150 4.350 -0.001 0.000 0.263 26 E C -0.355 176.221 176.600 -0.039 0.000 0.992 26 E CA 0.458 56.829 56.400 -0.048 0.000 0.938 26 E CB 0.254 29.942 29.700 -0.019 0.000 0.933 26 E HN 0.614 nan 8.360 nan 0.000 0.453 27 D N 1.178 121.554 120.400 -0.040 0.000 3.006 27 D HA -0.175 4.464 4.640 -0.001 0.000 0.205 27 D C -0.848 175.431 176.300 -0.034 0.000 1.075 27 D CA 1.382 55.363 54.000 -0.031 0.000 1.000 27 D CB -1.282 39.505 40.800 -0.021 0.000 1.097 27 D HN 0.417 nan 8.370 nan 0.000 0.426 28 S N -0.759 114.913 115.700 -0.047 0.000 2.681 28 S HA 0.717 5.186 4.470 -0.001 0.000 0.299 28 S C -0.144 174.428 174.600 -0.047 0.000 1.113 28 S CA -0.728 57.446 58.200 -0.044 0.000 1.013 28 S CB 2.323 65.493 63.200 -0.049 0.000 1.076 28 S HN 0.132 nan 8.310 nan 0.000 0.534 29 E N 0.954 121.131 120.200 -0.038 0.000 2.158 29 E HA 0.605 4.954 4.350 -0.001 0.000 0.271 29 E C -0.611 175.968 176.600 -0.034 0.000 0.911 29 E CA -0.614 55.765 56.400 -0.035 0.000 0.767 29 E CB 1.601 31.287 29.700 -0.024 0.000 1.120 29 E HN 0.723 nan 8.360 nan 0.000 0.405 30 I N -1.276 119.272 120.570 -0.038 0.000 2.934 30 I HA 0.591 4.760 4.170 -0.001 0.000 0.306 30 I C -0.676 175.426 176.117 -0.024 0.000 1.110 30 I CA -1.360 59.921 61.300 -0.032 0.000 1.019 30 I CB 1.929 39.903 38.000 -0.043 0.000 1.227 30 I HN 0.217 nan 8.210 nan 0.000 0.434 31 R N 2.415 122.905 120.500 -0.016 0.000 2.457 31 R HA 0.607 4.946 4.340 -0.001 0.000 0.284 31 R C -0.365 175.930 176.300 -0.008 0.000 1.024 31 R CA -0.586 55.508 56.100 -0.010 0.000 1.025 31 R CB 1.208 31.503 30.300 -0.007 0.000 1.063 31 R HN 0.916 nan 8.270 nan 0.000 0.493 32 C N 0.948 120.246 119.300 -0.002 0.000 2.362 32 C HA 0.414 4.873 4.460 -0.001 0.000 0.363 32 C C 1.795 176.788 174.990 0.004 0.000 1.220 32 C CA -0.917 58.103 59.018 0.002 0.000 2.379 32 C CB -0.164 27.582 27.740 0.009 0.000 2.351 32 C HN 0.881 nan 8.230 nan 0.000 0.582 33 L N 1.578 122.805 121.223 0.006 0.000 2.095 33 L HA 0.122 4.461 4.340 -0.001 0.000 0.204 33 L C 1.356 178.230 176.870 0.007 0.000 1.080 33 L CA 1.495 56.339 54.840 0.006 0.000 0.759 33 L CB -0.749 41.314 42.059 0.006 0.000 0.914 33 L HN 1.002 nan 8.230 nan 0.000 0.439 34 S N -1.660 114.047 115.700 0.012 0.000 2.588 34 S HA 0.512 4.981 4.470 -0.001 0.000 0.269 34 S C -1.073 173.544 174.600 0.028 0.000 1.157 34 S CA -0.827 57.383 58.200 0.015 0.000 0.824 34 S CB 2.692 65.899 63.200 0.012 0.000 1.126 34 S HN 0.155 nan 8.310 nan 0.000 0.464 35 Q N 0.466 120.291 119.800 0.041 0.000 2.295 35 Q HA 0.518 4.858 4.340 -0.001 0.000 0.268 35 Q C -1.869 174.196 176.000 0.109 0.000 1.010 35 Q CA -0.458 55.392 55.803 0.077 0.000 0.856 35 Q CB 1.882 30.681 28.738 0.101 0.000 1.349 35 Q HN 0.794 nan 8.270 nan 0.000 0.412 36 R N 2.174 122.759 120.500 0.141 0.000 2.670 36 R HA 0.512 4.851 4.340 -0.001 0.000 0.289 36 R C -1.484 175.008 176.300 0.320 0.000 0.965 36 R CA -0.387 55.819 56.100 0.176 0.000 0.899 36 R CB 1.392 31.751 30.300 0.099 0.000 1.173 36 R HN 0.448 nan 8.270 nan 0.000 0.456 37 W N 2.283 123.552 121.300 -0.051 0.000 2.391 37 W HA 0.430 5.088 4.660 -0.002 0.000 0.311 37 W C -0.223 176.336 176.519 0.067 0.000 1.087 37 W CA -0.441 56.819 57.345 -0.141 0.000 1.209 37 W CB 1.227 30.407 29.460 -0.465 0.000 1.273 37 W HN 0.343 nan 8.180 nan 0.000 0.482 38 Q N 1.706 121.643 119.800 0.229 0.000 2.389 38 Q HA 0.420 4.759 4.340 -0.001 0.000 0.277 38 Q C -0.550 175.570 176.000 0.200 0.000 1.082 38 Q CA -1.401 54.539 55.803 0.228 0.000 0.810 38 Q CB 3.267 32.057 28.738 0.087 0.000 1.374 38 Q HN 0.375 nan 8.270 nan 0.000 0.422 39 R N 0.672 121.262 120.500 0.151 0.000 2.267 39 R HA 0.503 4.843 4.340 -0.001 0.000 0.319 39 R C -0.381 175.892 176.300 -0.046 0.000 1.067 39 R CA 0.184 56.276 56.100 -0.014 0.000 0.936 39 R CB 0.320 30.476 30.300 -0.240 0.000 1.006 39 R HN 0.767 nan 8.270 nan 0.000 0.452 40 G N 1.262 110.030 108.800 -0.054 0.000 3.108 40 G HA2 0.687 4.646 3.960 -0.001 0.000 0.268 40 G HA3 0.687 4.646 3.960 -0.001 0.000 0.268 40 G C -0.602 174.279 174.900 -0.031 0.000 1.361 40 G CA -0.610 44.478 45.100 -0.020 0.000 1.047 40 G HN 0.913 nan 8.290 nan 0.000 0.540 41 G N -0.872 107.938 108.800 0.016 0.000 2.911 41 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.686 41 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.686 41 G C 0.264 175.209 174.900 0.076 0.000 1.136 41 G CA 0.216 45.341 45.100 0.042 0.000 0.764 41 G HN 0.663 nan 8.290 nan 0.000 0.626 42 N N 0.661 119.417 118.700 0.093 0.000 2.025 42 N HA -0.075 4.664 4.740 -0.001 0.000 0.194 42 N C 2.852 178.437 175.510 0.125 0.000 1.044 42 N CA 2.734 55.843 53.050 0.100 0.000 0.851 42 N CB -0.459 38.087 38.487 0.099 0.000 1.036 42 N HN 1.198 nan 8.380 nan 0.000 0.422 43 A N -0.001 122.934 122.820 0.191 0.000 1.933 43 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 43 A C 2.393 180.162 177.584 0.308 0.000 1.175 43 A CA 1.939 54.134 52.037 0.264 0.000 0.628 43 A CB -0.978 18.196 19.000 0.290 0.000 0.814 43 A HN 0.341 nan 8.150 nan 0.000 0.444 44 S N 0.357 116.228 115.700 0.286 0.000 2.353 44 S HA -0.228 4.241 4.470 -0.001 0.000 0.222 44 S C 1.974 176.585 174.600 0.018 0.000 1.035 44 S CA 1.851 60.117 58.200 0.109 0.000 1.025 44 S CB -0.569 62.552 63.200 -0.132 0.000 0.902 44 S HN 0.637 nan 8.310 nan 0.000 0.440 45 N N 1.208 119.913 118.700 0.008 0.000 2.120 45 N HA 0.002 4.742 4.740 -0.001 0.000 0.188 45 N C 1.976 177.351 175.510 -0.225 0.000 1.024 45 N CA 1.470 54.482 53.050 -0.063 0.000 0.852 45 N CB -0.858 37.683 38.487 0.090 0.000 1.003 45 N HN 0.409 nan 8.380 nan 0.000 0.424 46 S N 0.192 115.825 115.700 -0.111 0.000 2.382 46 S HA -0.091 4.378 4.470 -0.001 0.000 0.228 46 S C 2.294 176.813 174.600 -0.135 0.000 1.027 46 S CA 0.633 58.734 58.200 -0.164 0.000 0.991 46 S CB -0.386 62.731 63.200 -0.139 0.000 0.823 46 S HN 0.432 nan 8.310 nan 0.000 0.469 47 C N 1.548 120.842 119.300 -0.009 0.000 2.413 47 C HA -0.100 4.360 4.460 -0.001 0.000 0.276 47 C C 2.987 177.947 174.990 -0.050 0.000 1.236 47 C CA 1.279 60.323 59.018 0.043 0.000 1.735 47 C CB -1.668 26.206 27.740 0.223 0.000 2.031 47 C HN 0.609 nan 8.230 nan 0.000 0.474 48 T N 0.749 115.225 114.554 -0.130 0.000 2.684 48 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 48 T C 1.809 176.330 174.700 -0.299 0.000 1.036 48 T CA 1.801 63.777 62.100 -0.206 0.000 1.148 48 T CB -0.370 68.315 68.868 -0.305 0.000 0.863 48 T HN 0.370 nan 8.240 nan 0.000 0.436 49 V N 1.589 121.236 119.914 -0.445 0.000 2.343 49 V HA -0.135 3.984 4.120 -0.001 0.000 0.247 49 V C 2.510 178.429 176.094 -0.292 0.000 1.051 49 V CA 1.463 63.517 62.300 -0.410 0.000 1.036 49 V CB -0.773 30.783 31.823 -0.444 0.000 0.654 49 V HN 0.437 nan 8.190 nan 0.000 0.451 50 L N -0.374 120.705 121.223 -0.241 0.000 2.042 50 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 50 L C 2.657 179.397 176.870 -0.217 0.000 1.076 50 L CA 1.736 56.444 54.840 -0.221 0.000 0.749 50 L CB -0.659 41.333 42.059 -0.112 0.000 0.893 50 L HN 0.282 nan 8.230 nan 0.000 0.432 51 S N -0.160 115.453 115.700 -0.145 0.000 2.368 51 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 51 S C 1.924 176.444 174.600 -0.133 0.000 1.029 51 S CA 1.112 59.250 58.200 -0.104 0.000 0.988 51 S CB -0.182 62.986 63.200 -0.052 0.000 0.838 51 S HN 0.289 nan 8.310 nan 0.000 0.462 52 L N 0.962 122.092 121.223 -0.155 0.000 2.156 52 L HA 0.000 4.339 4.340 -0.001 0.000 0.208 52 L C 1.967 178.724 176.870 -0.187 0.000 1.095 52 L CA 0.743 55.501 54.840 -0.137 0.000 0.770 52 L CB -0.532 41.459 42.059 -0.113 0.000 0.914 52 L HN 0.280 nan 8.230 nan 0.000 0.439 53 L N -0.118 120.918 121.223 -0.311 0.000 2.275 53 L HA -0.022 4.317 4.340 -0.001 0.000 0.215 53 L C 1.482 178.044 176.870 -0.514 0.000 1.119 53 L CA 0.917 55.457 54.840 -0.501 0.000 0.790 53 L CB -0.544 40.959 42.059 -0.927 0.000 0.919 53 L HN 0.545 nan 8.230 nan 0.000 0.443 54 G N -0.578 108.023 108.800 -0.333 0.000 2.138 54 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.193 54 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.193 54 G C 0.140 175.001 174.900 -0.064 0.000 0.998 54 G CA -0.199 44.808 45.100 -0.156 0.000 0.668 54 G HN 0.458 nan 8.290 nan 0.000 0.516 55 A N 0.564 123.317 122.820 -0.111 0.000 2.301 55 A HA 0.814 5.133 4.320 -0.001 0.000 0.312 55 A C -2.015 175.600 177.584 0.051 0.000 1.182 55 A CA -1.457 50.627 52.037 0.079 0.000 0.826 55 A CB 0.751 19.847 19.000 0.160 0.000 1.134 55 A HN 0.094 nan 8.150 nan 0.000 0.501 56 P HA 0.290 nan 4.420 nan 0.000 0.267 56 P C -0.360 177.000 177.300 0.101 0.000 1.205 56 P CA 0.037 63.183 63.100 0.077 0.000 0.765 56 P CB 0.162 31.911 31.700 0.082 0.000 0.828 57 C N 1.692 121.048 119.300 0.092 0.000 3.173 57 C HA 0.941 5.400 4.460 -0.001 0.000 0.310 57 C C -0.950 174.112 174.990 0.120 0.000 1.306 57 C CA -0.890 58.195 59.018 0.112 0.000 1.426 57 C CB 1.301 29.084 27.740 0.072 0.000 1.800 57 C HN 0.651 nan 8.230 nan 0.000 0.470 58 A N 1.472 124.375 122.820 0.137 0.000 2.435 58 A HA 0.861 5.180 4.320 -0.001 0.000 0.304 58 A C -1.370 176.265 177.584 0.085 0.000 1.064 58 A CA -0.358 51.754 52.037 0.124 0.000 0.727 58 A CB 1.307 20.449 19.000 0.238 0.000 1.284 58 A HN 1.720 nan 8.150 nan 0.000 0.415 59 F N 2.256 122.114 119.950 -0.155 0.000 2.458 59 F HA 0.725 5.251 4.527 -0.001 0.000 0.336 59 F C -0.343 175.338 175.800 -0.199 0.000 1.114 59 F CA -0.835 57.042 58.000 -0.205 0.000 0.987 59 F CB 1.564 40.300 39.000 -0.440 0.000 1.130 59 F HN 0.563 nan 8.300 nan 0.000 0.458 60 M N 6.583 125.614 119.600 -0.948 0.000 2.125 60 M HA 0.671 5.150 4.480 -0.001 0.000 0.321 60 M C -0.865 174.708 176.300 -1.212 0.000 0.983 60 M CA -0.153 54.634 55.300 -0.855 0.000 0.934 60 M CB 1.026 33.394 32.600 -0.386 0.000 1.542 60 M HN 0.874 nan 8.290 nan 0.000 0.424 61 G N 1.742 109.956 108.800 -0.977 0.000 2.600 61 G HA2 0.496 4.455 3.960 -0.001 0.000 0.293 61 G HA3 0.496 4.455 3.960 -0.001 0.000 0.293 61 G C -1.848 172.938 174.900 -0.191 0.000 1.408 61 G CA -0.591 44.223 45.100 -0.476 0.000 0.782 61 G HN 0.561 nan 8.290 nan 0.000 0.482 62 S N 0.002 115.645 115.700 -0.095 0.000 2.525 62 S HA 0.739 5.209 4.470 -0.001 0.000 0.278 62 S C -0.017 174.512 174.600 -0.119 0.000 1.234 62 S CA -0.155 57.974 58.200 -0.118 0.000 1.058 62 S CB 0.848 64.009 63.200 -0.065 0.000 0.983 62 S HN 0.456 nan 8.310 nan 0.000 0.495 63 M N 2.040 121.493 119.600 -0.245 0.000 2.531 63 M HA 0.543 5.023 4.480 -0.001 0.000 0.286 63 M C -0.967 175.356 176.300 0.039 0.000 1.232 63 M CA -0.690 54.498 55.300 -0.186 0.000 0.877 63 M CB 2.273 34.614 32.600 -0.431 0.000 1.726 63 M HN 0.649 nan 8.290 nan 0.000 0.463 64 A N 2.491 125.428 122.820 0.194 0.000 2.305 64 A HA 0.861 5.180 4.320 -0.001 0.000 0.322 64 A C -2.690 175.150 177.584 0.427 0.000 1.187 64 A CA -1.602 50.617 52.037 0.304 0.000 0.825 64 A CB 0.127 19.230 19.000 0.171 0.000 1.164 64 A HN 0.390 nan 8.150 nan 0.000 0.498 65 P HA 0.427 nan 4.420 nan 0.000 0.266 65 P C 0.547 177.923 177.300 0.127 0.000 1.195 65 P CA 1.063 64.264 63.100 0.169 0.000 0.768 65 P CB 0.827 32.503 31.700 -0.039 0.000 0.838 66 G N 0.958 109.805 108.800 0.079 0.000 2.369 66 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.293 66 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.293 66 G C -0.131 174.800 174.900 0.052 0.000 1.301 66 G CA -0.532 44.608 45.100 0.066 0.000 0.913 66 G HN 0.472 nan 8.290 nan 0.000 0.540 67 H N -1.008 118.140 119.070 0.130 0.000 2.436 67 H HA 0.116 4.672 4.556 -0.001 0.000 0.294 67 H C 2.699 178.152 175.328 0.209 0.000 1.048 67 H CA 1.811 57.955 56.048 0.161 0.000 1.353 67 H CB 0.184 30.033 29.762 0.144 0.000 1.414 67 H HN 0.247 nan 8.280 nan 0.000 0.536 68 V N 0.733 120.807 119.914 0.266 0.000 2.255 68 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 68 V C 2.617 178.870 176.094 0.266 0.000 1.051 68 V CA 1.793 64.217 62.300 0.208 0.000 1.018 68 V CB -1.077 30.802 31.823 0.093 0.000 0.641 68 V HN 0.585 nan 8.190 nan 0.000 0.445 69 A N -0.068 122.904 122.820 0.254 0.000 1.948 69 A HA -0.304 4.016 4.320 -0.001 0.000 0.220 69 A C 1.992 179.769 177.584 0.322 0.000 1.177 69 A CA 2.260 54.484 52.037 0.313 0.000 0.636 69 A CB -0.680 18.603 19.000 0.471 0.000 0.815 69 A HN 0.590 nan 8.150 nan 0.000 0.449 70 D N -1.241 119.319 120.400 0.266 0.000 2.097 70 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 70 D C 1.672 178.117 176.300 0.241 0.000 0.984 70 D CA 1.387 55.514 54.000 0.212 0.000 0.826 70 D CB -0.502 40.373 40.800 0.125 0.000 0.973 70 D HN 0.532 nan 8.370 nan 0.000 0.460 71 F N 1.492 121.549 119.950 0.179 0.000 2.134 71 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 71 F C 2.139 178.012 175.800 0.122 0.000 1.097 71 F CA 1.139 59.244 58.000 0.176 0.000 1.264 71 F CB -0.188 38.979 39.000 0.278 0.000 1.001 71 F HN -0.132 nan 8.300 nan 0.000 0.479 72 L N -0.681 120.712 121.223 0.282 0.000 2.056 72 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 72 L C 2.413 179.333 176.870 0.083 0.000 1.078 72 L CA 0.877 55.775 54.840 0.097 0.000 0.749 72 L CB -0.865 41.284 42.059 0.150 0.000 0.901 72 L HN 0.036 nan 8.230 nan 0.000 0.433 73 V N 0.162 120.209 119.914 0.222 0.000 2.295 73 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 73 V C 2.762 178.940 176.094 0.140 0.000 1.049 73 V CA 1.845 64.310 62.300 0.275 0.000 1.024 73 V CB -0.726 31.263 31.823 0.278 0.000 0.648 73 V HN 0.474 nan 8.190 nan 0.000 0.447 74 A N -0.613 122.222 122.820 0.025 0.000 1.902 74 A HA -0.304 4.016 4.320 -0.001 0.000 0.217 74 A C 2.216 179.720 177.584 -0.134 0.000 1.181 74 A CA 2.023 54.029 52.037 -0.052 0.000 0.623 74 A CB -0.691 18.257 19.000 -0.088 0.000 0.818 74 A HN 0.602 nan 8.150 nan 0.000 0.443 75 D N -1.297 118.922 120.400 -0.302 0.000 2.117 75 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 75 D C 1.778 177.977 176.300 -0.168 0.000 0.987 75 D CA 1.118 54.923 54.000 -0.325 0.000 0.829 75 D CB -0.138 40.354 40.800 -0.513 0.000 0.961 75 D HN 0.484 nan 8.370 nan 0.000 0.460 76 F N 1.081 120.947 119.950 -0.140 0.000 2.065 76 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 76 F C 2.909 178.669 175.800 -0.067 0.000 1.112 76 F CA 1.277 59.210 58.000 -0.111 0.000 1.212 76 F CB -0.016 38.916 39.000 -0.113 0.000 0.975 76 F HN -0.146 nan 8.300 nan 0.000 0.476 77 R N -0.361 120.233 120.500 0.156 0.000 2.092 77 R HA -0.146 4.194 4.340 -0.001 0.000 0.231 77 R C 2.234 178.555 176.300 0.034 0.000 1.119 77 R CA 1.113 57.261 56.100 0.081 0.000 0.970 77 R CB -0.389 29.948 30.300 0.062 0.000 0.864 77 R HN 0.195 nan 8.270 nan 0.000 0.440 78 R N 0.699 121.198 120.500 -0.002 0.000 2.133 78 R HA -0.129 4.210 4.340 -0.001 0.000 0.247 78 R C 0.965 177.261 176.300 -0.006 0.000 1.151 78 R CA 1.423 57.511 56.100 -0.021 0.000 0.971 78 R CB 0.133 30.397 30.300 -0.059 0.000 0.866 78 R HN -0.009 nan 8.270 nan 0.000 0.447 79 R N -0.510 119.993 120.500 0.006 0.000 2.426 79 R HA 0.136 4.475 4.340 -0.001 0.000 0.263 79 R C 0.647 176.963 176.300 0.026 0.000 0.961 79 R CA 0.529 56.635 56.100 0.010 0.000 1.086 79 R CB 0.129 30.429 30.300 0.000 0.000 1.186 79 R HN 0.504 nan 8.270 nan 0.000 0.537 80 G N 0.915 109.736 108.800 0.035 0.000 2.225 80 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.267 80 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.267 80 G C 0.179 175.110 174.900 0.053 0.000 1.024 80 G CA 0.484 45.605 45.100 0.036 0.000 0.784 80 G HN 0.179 nan 8.290 nan 0.000 0.507 81 V N 0.839 120.808 119.914 0.091 0.000 2.498 81 V HA 0.341 4.460 4.120 -0.001 0.000 0.279 81 V C 0.646 176.766 176.094 0.045 0.000 1.048 81 V CA -0.686 61.672 62.300 0.097 0.000 0.967 81 V CB 1.770 33.722 31.823 0.216 0.000 0.988 81 V HN 0.415 nan 8.190 nan 0.000 0.473 82 D N 3.948 124.369 120.400 0.036 0.000 2.343 82 D HA 0.102 4.741 4.640 -0.001 0.000 0.255 82 D C 0.635 176.921 176.300 -0.023 0.000 1.187 82 D CA -0.115 53.902 54.000 0.029 0.000 0.875 82 D CB 1.784 42.624 40.800 0.067 0.000 1.136 82 D HN 0.421 nan 8.370 nan 0.000 0.469 83 V N 1.616 121.511 119.914 -0.032 0.000 3.427 83 V HA 0.066 4.185 4.120 -0.001 0.000 0.305 83 V C 1.885 178.004 176.094 0.041 0.000 1.412 83 V CA 0.491 62.749 62.300 -0.069 0.000 1.086 83 V CB -0.465 31.290 31.823 -0.113 0.000 0.964 83 V HN 0.522 nan 8.190 nan 0.000 0.439 84 S N 0.606 116.345 115.700 0.066 0.000 2.440 84 S HA -0.223 4.246 4.470 -0.001 0.000 0.238 84 S C 1.653 176.307 174.600 0.089 0.000 1.010 84 S CA 1.529 59.785 58.200 0.094 0.000 0.972 84 S CB -0.475 62.767 63.200 0.070 0.000 0.774 84 S HN 0.640 nan 8.310 nan 0.000 0.501 85 Q N 0.774 120.603 119.800 0.049 0.000 2.319 85 Q HA 0.376 4.716 4.340 -0.001 0.000 0.202 85 Q C 0.212 176.171 176.000 -0.069 0.000 0.896 85 Q CA -0.110 55.702 55.803 0.015 0.000 0.942 85 Q CB -0.006 28.749 28.738 0.029 0.000 1.083 85 Q HN 0.448 nan 8.270 nan 0.000 0.510 86 V N 1.958 121.815 119.914 -0.096 0.000 2.694 86 V HA -0.001 4.119 4.120 -0.001 0.000 0.306 86 V C 0.427 176.339 176.094 -0.305 0.000 1.054 86 V CA 0.176 62.309 62.300 -0.277 0.000 1.161 86 V CB 0.734 32.273 31.823 -0.473 0.000 0.916 86 V HN 0.254 nan 8.190 nan 0.000 0.490 87 A N 6.537 129.170 122.820 -0.313 0.000 2.478 87 A HA 0.419 4.738 4.320 -0.001 0.000 0.327 87 A C -0.593 176.877 177.584 -0.190 0.000 1.431 87 A CA -0.553 51.384 52.037 -0.167 0.000 1.014 87 A CB -0.257 18.683 19.000 -0.100 0.000 1.143 87 A HN 0.811 nan 8.150 nan 0.000 0.532 88 W N 1.947 123.263 121.300 0.027 0.000 2.253 88 W HA 0.337 4.996 4.660 -0.001 0.000 0.322 88 W C 0.538 177.072 176.519 0.025 0.000 1.342 88 W CA 0.066 57.429 57.345 0.031 0.000 1.218 88 W CB 0.686 30.162 29.460 0.027 0.000 1.205 88 W HN 0.506 nan 8.180 nan 0.000 0.551 89 Q N 1.174 121.121 119.800 0.244 0.000 2.257 89 Q HA 0.235 4.574 4.340 -0.001 0.000 0.262 89 Q C 0.765 176.855 176.000 0.149 0.000 0.997 89 Q CA -0.285 55.607 55.803 0.148 0.000 0.873 89 Q CB 1.776 30.569 28.738 0.092 0.000 1.312 89 Q HN 0.607 nan 8.270 nan 0.000 0.450 90 S N -0.473 115.287 115.700 0.100 0.000 2.540 90 S HA 0.219 4.688 4.470 -0.001 0.000 0.218 90 S C 0.315 174.954 174.600 0.066 0.000 0.977 90 S CA -0.041 58.206 58.200 0.080 0.000 0.918 90 S CB 0.399 63.635 63.200 0.059 0.000 0.806 90 S HN 0.370 nan 8.310 nan 0.000 0.496 91 K N 0.763 121.202 120.400 0.065 0.000 2.468 91 K HA 0.614 4.933 4.320 -0.001 0.000 0.252 91 K C -0.030 176.602 176.600 0.054 0.000 0.932 91 K CA 0.597 56.915 56.287 0.052 0.000 0.794 91 K CB 1.538 34.062 32.500 0.040 0.000 1.241 91 K HN 0.432 nan 8.250 nan 0.000 0.428 92 G N 2.141 110.972 108.800 0.051 0.000 2.661 92 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.685 92 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.685 92 G C -1.548 173.386 174.900 0.058 0.000 1.298 92 G CA -0.769 44.361 45.100 0.050 0.000 0.855 92 G HN 0.577 nan 8.290 nan 0.000 0.560 93 D N 0.585 121.017 120.400 0.054 0.000 2.210 93 D HA 0.524 5.164 4.640 -0.001 0.000 0.249 93 D C 0.831 177.162 176.300 0.050 0.000 1.062 93 D CA 0.177 54.210 54.000 0.055 0.000 0.891 93 D CB 1.188 42.016 40.800 0.047 0.000 1.186 93 D HN 0.457 nan 8.370 nan 0.000 0.432 94 T N 3.340 117.930 114.554 0.059 0.000 2.902 94 T HA 0.167 4.517 4.350 -0.001 0.000 0.301 94 T C -2.170 172.532 174.700 0.004 0.000 1.012 94 T CA -0.812 61.312 62.100 0.040 0.000 1.151 94 T CB 0.402 69.317 68.868 0.079 0.000 0.946 94 T HN 0.088 nan 8.240 nan 0.000 0.542 95 P HA 0.204 nan 4.420 nan 0.000 0.264 95 P C -0.681 176.580 177.300 -0.066 0.000 1.193 95 P CA 0.005 63.042 63.100 -0.105 0.000 0.763 95 P CB 0.521 32.000 31.700 -0.368 0.000 0.810 96 S N 2.166 117.856 115.700 -0.016 0.000 2.540 96 S HA 0.708 5.177 4.470 -0.001 0.000 0.275 96 S C -1.062 173.522 174.600 -0.028 0.000 1.123 96 S CA -0.420 57.736 58.200 -0.074 0.000 0.907 96 S CB 0.883 64.002 63.200 -0.136 0.000 1.081 96 S HN 0.227 nan 8.310 nan 0.000 0.476 97 S N 1.768 117.426 115.700 -0.071 0.000 2.570 97 S HA 0.676 5.145 4.470 -0.001 0.000 0.286 97 S C -1.357 173.187 174.600 -0.094 0.000 1.099 97 S CA -0.542 57.633 58.200 -0.041 0.000 0.913 97 S CB 1.420 64.625 63.200 0.008 0.000 1.085 97 S HN 0.853 nan 8.310 nan 0.000 0.480 98 C N 2.032 121.290 119.300 -0.071 0.000 2.345 98 C HA 0.726 5.186 4.460 -0.001 0.000 0.323 98 C C 0.250 175.217 174.990 -0.037 0.000 1.276 98 C CA -0.880 58.092 59.018 -0.076 0.000 1.543 98 C CB -0.178 27.515 27.740 -0.077 0.000 2.211 98 C HN 0.937 nan 8.230 nan 0.000 0.493 99 C N 5.847 125.128 119.300 -0.032 0.000 2.455 99 C HA 0.772 5.231 4.460 -0.001 0.000 0.320 99 C C -0.600 174.397 174.990 0.012 0.000 1.226 99 C CA -0.442 58.574 59.018 -0.005 0.000 1.569 99 C CB -0.363 27.372 27.740 -0.008 0.000 2.200 99 C HN 0.854 nan 8.230 nan 0.000 0.491 100 I N 6.759 127.355 120.570 0.042 0.000 2.382 100 I HA 0.393 4.562 4.170 -0.001 0.000 0.286 100 I C -0.437 175.722 176.117 0.070 0.000 1.002 100 I CA -0.306 61.032 61.300 0.064 0.000 1.135 100 I CB 1.369 39.434 38.000 0.108 0.000 1.288 100 I HN 0.530 nan 8.210 nan 0.000 0.448 101 I N 5.874 126.473 120.570 0.048 0.000 2.306 101 I HA 0.179 4.348 4.170 -0.001 0.000 0.288 101 I C 0.349 176.495 176.117 0.048 0.000 1.036 101 I CA -0.462 60.861 61.300 0.038 0.000 1.221 101 I CB 0.661 38.672 38.000 0.018 0.000 1.385 101 I HN 0.513 nan 8.210 nan 0.000 0.472 102 N N 6.230 124.965 118.700 0.057 0.000 2.416 102 N HA -0.056 4.684 4.740 -0.001 0.000 0.271 102 N C 0.920 176.449 175.510 0.032 0.000 1.245 102 N CA 0.552 53.639 53.050 0.061 0.000 0.940 102 N CB 0.387 38.910 38.487 0.061 0.000 1.175 102 N HN 0.606 nan 8.380 nan 0.000 0.483 103 N N 2.072 120.790 118.700 0.029 0.000 2.205 103 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 103 N C 0.208 175.726 175.510 0.013 0.000 1.015 103 N CA 1.091 54.151 53.050 0.017 0.000 0.862 103 N CB 0.169 38.665 38.487 0.016 0.000 0.986 103 N HN 0.529 nan 8.380 nan 0.000 0.429 104 S N 0.048 115.758 115.700 0.017 0.000 2.582 104 S HA 0.162 4.632 4.470 -0.001 0.000 0.249 104 S C 0.167 174.771 174.600 0.007 0.000 1.072 104 S CA -0.308 57.900 58.200 0.012 0.000 1.115 104 S CB -0.205 63.005 63.200 0.015 0.000 0.790 104 S HN 0.600 nan 8.310 nan 0.000 0.459 105 N N -1.416 117.286 118.700 0.004 0.000 2.031 105 N HA 0.038 4.777 4.740 -0.001 0.000 0.268 105 N C 0.923 176.429 175.510 -0.007 0.000 1.408 105 N CA 0.500 53.548 53.050 -0.004 0.000 1.088 105 N CB -0.934 37.548 38.487 -0.009 0.000 1.411 105 N HN 0.735 nan 8.380 nan 0.000 0.738 106 G N 0.471 109.269 108.800 -0.003 0.000 2.179 106 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.260 106 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.260 106 G C -0.387 174.507 174.900 -0.010 0.000 0.977 106 G CA 0.239 45.336 45.100 -0.006 0.000 0.641 106 G HN 0.629 nan 8.290 nan 0.000 0.533 107 N N 0.471 119.160 118.700 -0.018 0.000 2.407 107 N HA 0.260 4.999 4.740 -0.001 0.000 0.250 107 N C 0.265 175.763 175.510 -0.021 0.000 1.236 107 N CA 0.356 53.385 53.050 -0.034 0.000 0.879 107 N CB 0.220 38.666 38.487 -0.068 0.000 1.088 107 N HN 0.297 nan 8.380 nan 0.000 0.450 108 R N 1.441 121.924 120.500 -0.027 0.000 2.360 108 R HA 0.273 4.612 4.340 -0.001 0.000 0.318 108 R C -0.889 175.401 176.300 -0.016 0.000 0.950 108 R CA -0.469 55.625 56.100 -0.010 0.000 0.837 108 R CB 1.608 31.902 30.300 -0.010 0.000 1.165 108 R HN 0.444 nan 8.270 nan 0.000 0.458 109 T N 4.613 119.178 114.554 0.018 0.000 2.779 109 T HA 0.525 4.874 4.350 -0.001 0.000 0.280 109 T C 0.071 174.799 174.700 0.047 0.000 0.987 109 T CA -0.461 61.659 62.100 0.033 0.000 0.966 109 T CB 1.055 69.992 68.868 0.114 0.000 0.933 109 T HN 0.355 nan 8.240 nan 0.000 0.442 110 I N 2.640 123.223 120.570 0.023 0.000 2.466 110 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 110 I C -0.602 175.516 176.117 0.001 0.000 1.026 110 I CA -1.255 60.051 61.300 0.009 0.000 1.078 110 I CB 2.144 40.143 38.000 -0.002 0.000 1.249 110 I HN 0.263 nan 8.210 nan 0.000 0.429 111 V N 6.952 126.863 119.914 -0.005 0.000 2.334 111 V HA 0.329 4.449 4.120 -0.001 0.000 0.267 111 V C 0.383 176.458 176.094 -0.031 0.000 1.040 111 V CA -0.420 61.869 62.300 -0.019 0.000 0.866 111 V CB 0.849 32.661 31.823 -0.019 0.000 1.019 111 V HN 0.483 nan 8.190 nan 0.000 0.468 112 L N 4.591 125.781 121.223 -0.054 0.000 2.439 112 L HA 0.439 4.778 4.340 -0.001 0.000 0.261 112 L C 0.819 177.625 176.870 -0.108 0.000 1.153 112 L CA -0.864 53.926 54.840 -0.083 0.000 0.808 112 L CB 0.325 42.294 42.059 -0.151 0.000 1.126 112 L HN 0.846 nan 8.230 nan 0.000 0.460 113 H N -1.144 117.908 119.070 -0.031 0.000 2.929 113 H HA 0.128 4.683 4.556 -0.001 0.000 0.358 113 H C -0.488 174.828 175.328 -0.021 0.000 1.111 113 H CA -0.813 55.217 56.048 -0.030 0.000 1.409 113 H CB 0.010 29.757 29.762 -0.025 0.000 1.373 113 H HN 0.652 nan 8.280 nan 0.000 0.610 114 D N 0.204 120.642 120.400 0.063 0.000 2.398 114 D HA 0.081 4.720 4.640 -0.001 0.000 0.264 114 D C 0.466 176.820 176.300 0.090 0.000 1.263 114 D CA -0.439 53.570 54.000 0.014 0.000 1.037 114 D CB 0.148 40.962 40.800 0.023 0.000 1.101 114 D HN 0.652 nan 8.370 nan 0.000 0.551 115 T N -1.915 112.666 114.554 0.044 0.000 3.132 115 T HA 0.124 4.473 4.350 -0.001 0.000 0.274 115 T C 1.304 176.038 174.700 0.056 0.000 1.011 115 T CA 0.306 62.439 62.100 0.055 0.000 0.899 115 T CB -0.546 68.323 68.868 0.003 0.000 1.089 115 T HN 0.459 nan 8.240 nan 0.000 0.543 116 S N 0.337 116.072 115.700 0.058 0.000 2.461 116 S HA 0.178 4.648 4.470 -0.001 0.000 0.228 116 S C 0.633 175.258 174.600 0.042 0.000 1.005 116 S CA -0.189 58.036 58.200 0.042 0.000 0.942 116 S CB -0.231 62.993 63.200 0.039 0.000 0.776 116 S HN 0.338 nan 8.310 nan 0.000 0.514 117 L N 3.601 124.854 121.223 0.050 0.000 2.290 117 L HA 0.503 4.842 4.340 -0.001 0.000 0.284 117 L C -2.628 174.257 176.870 0.025 0.000 1.078 117 L CA -2.169 52.692 54.840 0.036 0.000 0.815 117 L CB 0.326 42.401 42.059 0.027 0.000 1.162 117 L HN -0.023 nan 8.230 nan 0.000 0.435 118 P HA 0.126 nan 4.420 nan 0.000 0.271 118 P C -0.809 176.487 177.300 -0.007 0.000 1.216 118 P CA -0.281 62.823 63.100 0.007 0.000 0.771 118 P CB 0.445 32.150 31.700 0.008 0.000 0.864 119 D N 0.713 121.104 120.400 -0.015 0.000 2.363 119 D HA 0.032 4.671 4.640 -0.001 0.000 0.240 119 D C 0.164 176.437 176.300 -0.045 0.000 1.236 119 D CA -0.010 53.969 54.000 -0.034 0.000 0.927 119 D CB 0.750 41.526 40.800 -0.041 0.000 1.150 119 D HN 0.020 nan 8.370 nan 0.000 0.458 120 V N 1.371 121.244 119.914 -0.069 0.000 2.673 120 V HA 0.031 4.151 4.120 -0.001 0.000 0.303 120 V C 0.862 176.923 176.094 -0.056 0.000 1.046 120 V CA 0.213 62.473 62.300 -0.068 0.000 1.126 120 V CB 0.775 32.538 31.823 -0.101 0.000 0.934 120 V HN 0.579 nan 8.190 nan 0.000 0.487 121 S N 3.819 119.505 115.700 -0.024 0.000 2.681 121 S HA 0.695 5.164 4.470 -0.001 0.000 0.299 121 S C 1.071 175.677 174.600 0.011 0.000 1.113 121 S CA -0.179 58.010 58.200 -0.018 0.000 1.013 121 S CB 1.886 65.083 63.200 -0.005 0.000 1.076 121 S HN 0.974 nan 8.310 nan 0.000 0.534 122 A N 1.238 124.057 122.820 -0.002 0.000 1.933 122 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 122 A C 2.308 179.940 177.584 0.081 0.000 1.175 122 A CA 2.180 54.238 52.037 0.034 0.000 0.628 122 A CB -1.908 17.090 19.000 -0.004 0.000 0.814 122 A HN 1.150 nan 8.150 nan 0.000 0.444 123 T N -2.134 112.446 114.554 0.045 0.000 2.821 123 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 123 T C 1.371 176.098 174.700 0.045 0.000 1.046 123 T CA 1.382 63.506 62.100 0.040 0.000 1.139 123 T CB -0.487 68.394 68.868 0.023 0.000 0.871 123 T HN 0.389 nan 8.240 nan 0.000 0.454 124 D N 0.632 121.061 120.400 0.048 0.000 2.123 124 D HA -0.055 4.585 4.640 -0.001 0.000 0.196 124 D C 1.627 177.964 176.300 0.062 0.000 0.992 124 D CA 0.910 54.936 54.000 0.044 0.000 0.833 124 D CB -0.537 40.283 40.800 0.033 0.000 0.954 124 D HN 0.417 nan 8.370 nan 0.000 0.455 125 F N 1.810 121.729 119.950 -0.052 0.000 2.146 125 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 125 F C 2.182 177.964 175.800 -0.029 0.000 1.096 125 F CA 1.193 59.160 58.000 -0.056 0.000 1.275 125 F CB -0.061 38.891 39.000 -0.080 0.000 1.008 125 F HN -0.106 nan 8.300 nan 0.000 0.480 126 E N 0.078 120.295 120.200 0.028 0.000 2.171 126 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 126 E C 1.876 178.415 176.600 -0.103 0.000 0.997 126 E CA 1.562 57.939 56.400 -0.037 0.000 0.810 126 E CB -0.221 29.489 29.700 0.016 0.000 0.738 126 E HN 0.461 nan 8.360 nan 0.000 0.467 127 K N 0.451 120.798 120.400 -0.088 0.000 2.439 127 K HA 0.001 4.320 4.320 -0.001 0.000 0.197 127 K C 0.146 176.677 176.600 -0.115 0.000 1.041 127 K CA 0.207 56.449 56.287 -0.075 0.000 0.970 127 K CB 0.342 32.820 32.500 -0.036 0.000 0.773 127 K HN -0.060 nan 8.250 nan 0.000 0.479 128 V N 2.535 122.315 119.914 -0.223 0.000 2.461 128 V HA 0.004 4.123 4.120 -0.001 0.000 0.275 128 V C -0.011 175.970 176.094 -0.188 0.000 1.047 128 V CA -0.872 61.298 62.300 -0.217 0.000 0.955 128 V CB 1.179 32.787 31.823 -0.359 0.000 0.988 128 V HN 0.130 nan 8.190 nan 0.000 0.471 129 D N 4.328 124.663 120.400 -0.108 0.000 2.338 129 D HA 0.127 4.766 4.640 -0.001 0.000 0.255 129 D C 0.938 177.166 176.300 -0.119 0.000 1.237 129 D CA 0.078 54.016 54.000 -0.103 0.000 0.883 129 D CB 1.116 41.858 40.800 -0.096 0.000 1.087 129 D HN 0.470 nan 8.370 nan 0.000 0.485 130 L N 2.950 124.104 121.223 -0.115 0.000 2.376 130 L HA -0.110 4.229 4.340 -0.001 0.000 0.219 130 L C 2.429 179.199 176.870 -0.167 0.000 1.133 130 L CA 1.037 55.832 54.840 -0.075 0.000 0.816 130 L CB -0.614 41.258 42.059 -0.311 0.000 0.933 130 L HN 0.491 nan 8.230 nan 0.000 0.449 131 T N -3.371 111.086 114.554 -0.163 0.000 2.897 131 T HA -0.296 4.053 4.350 -0.001 0.000 0.271 131 T C 1.711 176.300 174.700 -0.185 0.000 1.084 131 T CA 1.238 63.279 62.100 -0.097 0.000 1.123 131 T CB -0.214 68.634 68.868 -0.035 0.000 0.865 131 T HN 0.359 nan 8.240 nan 0.000 0.496 132 Q N -0.329 119.207 119.800 -0.440 0.000 2.224 132 Q HA 0.105 4.445 4.340 -0.001 0.000 0.203 132 Q C -0.530 175.207 176.000 -0.439 0.000 0.970 132 Q CA 0.600 56.056 55.803 -0.578 0.000 0.865 132 Q CB 0.020 28.069 28.738 -1.148 0.000 0.922 132 Q HN 0.605 nan 8.270 nan 0.000 0.445 133 F N -0.001 119.951 119.950 0.003 0.000 2.421 133 F HA 0.242 4.769 4.527 -0.001 0.000 0.337 133 F C 0.827 176.665 175.800 0.062 0.000 1.105 133 F CA -0.898 57.126 58.000 0.041 0.000 1.049 133 F CB 1.378 40.397 39.000 0.031 0.000 1.139 133 F HN -0.099 nan 8.300 nan 0.000 0.479 134 K N 0.956 121.544 120.400 0.314 0.000 2.352 134 K HA 0.110 4.429 4.320 -0.001 0.000 0.194 134 K C -0.307 176.475 176.600 0.302 0.000 1.038 134 K CA 0.137 56.573 56.287 0.248 0.000 1.023 134 K CB 1.076 33.709 32.500 0.221 0.000 0.840 134 K HN 0.529 nan 8.250 nan 0.000 0.519 135 W N 1.366 122.752 121.300 0.142 0.000 3.439 135 W HA 0.473 5.132 4.660 -0.001 0.000 0.323 135 W C -2.141 174.423 176.519 0.074 0.000 1.174 135 W CA -1.256 56.152 57.345 0.106 0.000 1.224 135 W CB 1.344 30.865 29.460 0.101 0.000 1.348 135 W HN -0.154 nan 8.180 nan 0.000 0.498 136 I N 5.236 125.914 120.570 0.180 0.000 2.466 136 I HA 0.150 4.319 4.170 -0.001 0.000 0.289 136 I C -0.867 175.400 176.117 0.251 0.000 1.026 136 I CA -0.776 60.612 61.300 0.147 0.000 1.078 136 I CB 2.298 40.287 38.000 -0.018 0.000 1.249 136 I HN 0.368 nan 8.210 nan 0.000 0.429 137 H N 6.868 126.068 119.070 0.217 0.000 2.489 137 H HA 0.650 5.205 4.556 -0.001 0.000 0.343 137 H C -1.457 173.912 175.328 0.068 0.000 1.086 137 H CA -0.368 55.822 56.048 0.236 0.000 1.198 137 H CB 1.522 31.467 29.762 0.304 0.000 1.490 137 H HN 0.465 nan 8.280 nan 0.000 0.504 138 I N 4.652 124.859 120.570 -0.605 0.000 2.410 138 I HA 0.139 4.308 4.170 -0.001 0.000 0.286 138 I C -0.245 175.589 176.117 -0.470 0.000 1.009 138 I CA -0.668 60.368 61.300 -0.440 0.000 1.111 138 I CB 1.588 39.396 38.000 -0.319 0.000 1.262 138 I HN 0.651 nan 8.210 nan 0.000 0.443 139 E N 6.071 126.103 120.200 -0.280 0.000 2.217 139 E HA 0.186 4.536 4.350 -0.001 0.000 0.279 139 E C 0.341 176.875 176.600 -0.110 0.000 1.068 139 E CA -0.487 55.842 56.400 -0.119 0.000 0.882 139 E CB 0.985 30.687 29.700 0.005 0.000 1.039 139 E HN 0.791 nan 8.360 nan 0.000 0.418 140 G N 4.811 113.557 108.800 -0.090 0.000 2.255 140 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.267 140 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.267 140 G C 0.115 174.969 174.900 -0.077 0.000 1.177 140 G CA -0.136 44.905 45.100 -0.098 0.000 1.027 140 G HN 0.709 nan 8.290 nan 0.000 0.437 141 R N 1.710 122.155 120.500 -0.093 0.000 3.953 141 R HA 0.091 4.430 4.340 -0.001 0.000 0.120 141 R C 0.148 176.398 176.300 -0.083 0.000 1.633 141 R CA -0.427 55.630 56.100 -0.071 0.000 1.197 141 R CB -0.040 30.227 30.300 -0.055 0.000 1.240 141 R HN 0.572 nan 8.270 nan 0.000 0.431 142 N N 2.269 120.915 118.700 -0.089 0.000 2.719 142 N HA 0.172 4.911 4.740 -0.001 0.000 0.243 142 N C 0.279 175.723 175.510 -0.110 0.000 1.104 142 N CA 0.199 53.197 53.050 -0.088 0.000 0.981 142 N CB 1.528 39.970 38.487 -0.074 0.000 1.290 142 N HN 0.355 nan 8.380 nan 0.000 0.513 143 A N 2.644 125.397 122.820 -0.112 0.000 1.877 143 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 143 A C 2.239 179.744 177.584 -0.132 0.000 1.186 143 A CA 1.879 53.839 52.037 -0.128 0.000 0.620 143 A CB -0.855 18.076 19.000 -0.115 0.000 0.822 143 A HN 0.736 nan 8.150 nan 0.000 0.443 144 S N -0.034 115.606 115.700 -0.101 0.000 2.370 144 S HA -0.198 4.271 4.470 -0.001 0.000 0.226 144 S C 1.673 176.206 174.600 -0.111 0.000 1.033 144 S CA 1.400 59.547 58.200 -0.090 0.000 1.011 144 S CB -0.448 62.716 63.200 -0.060 0.000 0.852 144 S HN 0.550 nan 8.310 nan 0.000 0.457 145 E N 1.767 121.901 120.200 -0.109 0.000 2.077 145 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 145 E C 2.351 178.843 176.600 -0.180 0.000 0.989 145 E CA 1.259 57.588 56.400 -0.118 0.000 0.800 145 E CB -0.486 29.156 29.700 -0.097 0.000 0.746 145 E HN 0.739 nan 8.360 nan 0.000 0.452 146 Q N 0.251 119.922 119.800 -0.216 0.000 2.224 146 Q HA -0.067 4.273 4.340 -0.001 0.000 0.203 146 Q C 2.331 178.109 176.000 -0.370 0.000 0.970 146 Q CA 0.761 56.385 55.803 -0.300 0.000 0.865 146 Q CB 0.031 28.605 28.738 -0.274 0.000 0.922 146 Q HN 0.074 nan 8.270 nan 0.000 0.445 147 V N 1.588 121.285 119.914 -0.362 0.000 2.332 147 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 147 V C 2.014 177.875 176.094 -0.388 0.000 1.055 147 V CA 1.936 63.922 62.300 -0.522 0.000 1.038 147 V CB -0.402 31.194 31.823 -0.379 0.000 0.651 147 V HN 0.341 nan 8.190 nan 0.000 0.450 148 K N -0.445 119.816 120.400 -0.231 0.000 2.097 148 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 148 K C 2.130 178.649 176.600 -0.136 0.000 1.049 148 K CA 1.611 57.816 56.287 -0.137 0.000 0.933 148 K CB -0.301 32.154 32.500 -0.075 0.000 0.717 148 K HN 0.436 nan 8.250 nan 0.000 0.442 149 M N 0.773 120.226 119.600 -0.244 0.000 2.086 149 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 149 M C 2.179 178.300 176.300 -0.299 0.000 1.067 149 M CA 1.657 56.728 55.300 -0.383 0.000 1.116 149 M CB -0.613 31.418 32.600 -0.947 0.000 1.348 149 M HN 0.054 nan 8.290 nan 0.000 0.407 150 L N -0.082 120.937 121.223 -0.340 0.000 2.046 150 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 150 L C 2.604 179.421 176.870 -0.088 0.000 1.077 150 L CA 1.400 56.095 54.840 -0.241 0.000 0.747 150 L CB -0.721 41.112 42.059 -0.377 0.000 0.896 150 L HN 0.346 nan 8.230 nan 0.000 0.432 151 Q N -0.434 119.306 119.800 -0.099 0.000 2.124 151 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 151 Q C 2.328 178.359 176.000 0.053 0.000 0.977 151 Q CA 1.478 57.293 55.803 0.020 0.000 0.850 151 Q CB -0.180 28.568 28.738 0.016 0.000 0.901 151 Q HN 0.357 nan 8.270 nan 0.000 0.429 152 R N 0.710 121.246 120.500 0.061 0.000 2.081 152 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 152 R C 1.971 178.368 176.300 0.162 0.000 1.131 152 R CA 1.345 57.521 56.100 0.128 0.000 0.960 152 R CB -0.194 30.225 30.300 0.198 0.000 0.856 152 R HN 0.238 nan 8.270 nan 0.000 0.436 153 I N 1.160 121.825 120.570 0.160 0.000 2.252 153 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 153 I C 1.707 177.909 176.117 0.142 0.000 1.102 153 I CA 1.215 62.608 61.300 0.154 0.000 1.385 153 I CB -0.355 37.701 38.000 0.094 0.000 1.064 153 I HN 0.193 nan 8.210 nan 0.000 0.414 154 D N 1.275 121.735 120.400 0.099 0.000 2.104 154 D HA -0.207 4.433 4.640 -0.001 0.000 0.194 154 D C 2.298 178.649 176.300 0.084 0.000 0.994 154 D CA 1.787 55.838 54.000 0.085 0.000 0.830 154 D CB -0.309 40.541 40.800 0.084 0.000 0.959 154 D HN 0.364 nan 8.370 nan 0.000 0.452 155 A N 0.511 123.385 122.820 0.090 0.000 1.873 155 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 155 A C 2.075 179.705 177.584 0.076 0.000 1.193 155 A CA 2.346 54.426 52.037 0.072 0.000 0.629 155 A CB -1.211 17.832 19.000 0.072 0.000 0.826 155 A HN 0.431 nan 8.150 nan 0.000 0.447 156 H N -0.083 119.009 119.070 0.037 0.000 2.353 156 H HA -0.159 4.396 4.556 -0.001 0.000 0.298 156 H C 1.950 177.292 175.328 0.023 0.000 1.103 156 H CA 2.362 58.429 56.048 0.032 0.000 1.293 156 H CB -0.363 29.427 29.762 0.046 0.000 1.372 156 H HN 0.649 nan 8.280 nan 0.000 0.501 157 N N -1.230 117.529 118.700 0.099 0.000 2.188 157 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 157 N C 1.572 177.062 175.510 -0.033 0.000 1.018 157 N CA 1.305 54.385 53.050 0.049 0.000 0.858 157 N CB 0.018 38.557 38.487 0.086 0.000 0.989 157 N HN 0.309 nan 8.380 nan 0.000 0.426 158 T N 0.941 115.482 114.554 -0.021 0.000 2.714 158 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 158 T C 1.419 176.086 174.700 -0.054 0.000 1.036 158 T CA 1.329 63.413 62.100 -0.028 0.000 1.148 158 T CB -0.166 68.693 68.868 -0.015 0.000 0.856 158 T HN 0.345 nan 8.240 nan 0.000 0.462 159 R N 0.490 120.930 120.500 -0.101 0.000 2.317 159 R HA 0.169 4.508 4.340 -0.001 0.000 0.208 159 R C 0.212 176.439 176.300 -0.122 0.000 0.914 159 R CA 0.137 56.171 56.100 -0.110 0.000 1.060 159 R CB 0.267 30.488 30.300 -0.132 0.000 1.015 159 R HN 0.366 nan 8.270 nan 0.000 0.498 160 Q N 1.061 120.789 119.800 -0.120 0.000 2.274 160 Q HA 0.369 4.708 4.340 -0.001 0.000 0.260 160 Q C -2.409 173.568 176.000 -0.039 0.000 0.974 160 Q CA -2.700 53.050 55.803 -0.088 0.000 0.876 160 Q CB 1.090 29.782 28.738 -0.077 0.000 1.297 160 Q HN -0.115 nan 8.270 nan 0.000 0.446 161 P HA 0.005 nan 4.420 nan 0.000 0.270 161 P C -1.834 175.464 177.300 -0.003 0.000 1.221 161 P CA -0.819 62.274 63.100 -0.011 0.000 0.788 161 P CB -0.106 31.590 31.700 -0.006 0.000 0.904 162 P HA -0.127 nan 4.420 nan 0.000 0.219 162 P C 1.023 178.331 177.300 0.012 0.000 1.146 162 P CA 1.448 64.550 63.100 0.004 0.000 0.808 162 P CB -0.028 31.673 31.700 0.002 0.000 0.779 163 E N -0.843 119.366 120.200 0.014 0.000 2.435 163 E HA -0.035 4.314 4.350 -0.001 0.000 0.195 163 E C 1.119 177.739 176.600 0.033 0.000 1.029 163 E CA 0.412 56.824 56.400 0.021 0.000 0.865 163 E CB 0.019 29.729 29.700 0.017 0.000 0.833 163 E HN 0.428 nan 8.360 nan 0.000 0.510 164 Q N 0.319 120.140 119.800 0.036 0.000 2.175 164 Q HA 0.140 4.480 4.340 -0.001 0.000 0.225 164 Q C -0.482 175.569 176.000 0.085 0.000 0.837 164 Q CA -0.112 55.727 55.803 0.059 0.000 1.032 164 Q CB 0.722 29.489 28.738 0.049 0.000 1.137 164 Q HN -0.147 nan 8.270 nan 0.000 0.483 165 K N 1.262 121.699 120.400 0.061 0.000 2.270 165 K HA 0.286 4.605 4.320 -0.001 0.000 0.276 165 K C -0.463 176.176 176.600 0.065 0.000 1.023 165 K CA 0.049 56.376 56.287 0.066 0.000 0.955 165 K CB 0.825 33.339 32.500 0.023 0.000 0.975 165 K HN 0.072 nan 8.250 nan 0.000 0.471 166 I N 4.650 125.265 120.570 0.075 0.000 2.304 166 I HA 0.208 4.378 4.170 -0.001 0.000 0.291 166 I C 0.481 176.528 176.117 -0.118 0.000 1.018 166 I CA -0.744 60.571 61.300 0.025 0.000 1.260 166 I CB 0.882 38.910 38.000 0.048 0.000 1.390 166 I HN 0.325 nan 8.210 nan 0.000 0.475 167 R N 4.872 125.215 120.500 -0.261 0.000 2.594 167 R HA 0.479 4.818 4.340 -0.001 0.000 0.272 167 R C -0.668 175.105 176.300 -0.878 0.000 1.074 167 R CA -0.354 55.347 56.100 -0.665 0.000 1.105 167 R CB 1.242 30.885 30.300 -1.094 0.000 1.008 167 R HN 0.332 nan 8.270 nan 0.000 0.472 168 V N 1.276 120.736 119.914 -0.757 0.000 2.709 168 V HA 0.399 4.519 4.120 -0.001 0.000 0.308 168 V C -0.284 175.659 176.094 -0.251 0.000 1.062 168 V CA -0.755 61.276 62.300 -0.449 0.000 0.901 168 V CB 2.148 33.854 31.823 -0.194 0.000 1.003 168 V HN 0.976 nan 8.190 nan 0.000 0.425 169 S N 2.737 118.495 115.700 0.096 0.000 2.570 169 S HA 0.927 5.396 4.470 -0.001 0.000 0.286 169 S C -1.113 173.632 174.600 0.242 0.000 1.099 169 S CA -0.819 57.611 58.200 0.383 0.000 0.913 169 S CB 2.193 65.977 63.200 0.974 0.000 1.085 169 S HN 0.485 nan 8.310 nan 0.000 0.480 170 V N 1.186 121.237 119.914 0.229 0.000 2.789 170 V HA 0.596 4.715 4.120 -0.001 0.000 0.311 170 V C -0.744 175.496 176.094 0.244 0.000 1.073 170 V CA -0.557 61.780 62.300 0.060 0.000 0.921 170 V CB 1.863 33.703 31.823 0.029 0.000 1.009 170 V HN 1.021 nan 8.190 nan 0.000 0.426 171 E N 2.725 122.998 120.200 0.121 0.000 2.199 171 E HA 0.608 4.957 4.350 -0.001 0.000 0.265 171 E C -1.871 174.788 176.600 0.099 0.000 0.882 171 E CA -0.457 56.095 56.400 0.254 0.000 0.759 171 E CB 2.193 32.071 29.700 0.296 0.000 1.148 171 E HN 0.454 nan 8.360 nan 0.000 0.412 172 V N 5.201 125.182 119.914 0.112 0.000 2.313 172 V HA 0.160 4.279 4.120 -0.001 0.000 0.278 172 V C 0.408 176.581 176.094 0.132 0.000 1.017 172 V CA -0.279 62.043 62.300 0.038 0.000 0.823 172 V CB 1.010 32.749 31.823 -0.139 0.000 1.010 172 V HN 0.837 nan 8.190 nan 0.000 0.443 173 E N 3.573 123.835 120.200 0.103 0.000 2.606 173 E HA 0.233 4.583 4.350 -0.001 0.000 0.224 173 E C 0.178 176.824 176.600 0.076 0.000 0.930 173 E CA -0.134 56.330 56.400 0.107 0.000 1.125 173 E CB 0.656 30.412 29.700 0.094 0.000 1.123 173 E HN 0.407 nan 8.360 nan 0.000 0.522 174 K N 1.755 122.189 120.400 0.056 0.000 2.182 174 K HA 0.351 4.671 4.320 -0.001 0.000 0.262 174 K C -2.554 174.064 176.600 0.031 0.000 0.957 174 K CA -2.554 53.741 56.287 0.013 0.000 0.842 174 K CB 1.388 33.876 32.500 -0.020 0.000 1.099 174 K HN -0.104 nan 8.250 nan 0.000 0.438 175 P HA 0.187 nan 4.420 nan 0.000 0.237 175 P C -0.823 176.437 177.300 -0.066 0.000 1.788 175 P CA -0.062 63.030 63.100 -0.014 0.000 1.061 175 P CB 0.025 31.442 31.700 -0.473 0.000 1.967 176 R N 1.406 121.801 120.500 -0.176 0.000 2.476 176 R HA 0.188 4.528 4.340 -0.001 0.000 0.305 176 R C 1.023 176.820 176.300 -0.839 0.000 0.965 176 R CA -0.699 55.192 56.100 -0.348 0.000 0.867 176 R CB 1.555 31.717 30.300 -0.230 0.000 1.176 176 R HN 0.127 nan 8.270 nan 0.000 0.447 177 E N 2.686 122.438 120.200 -0.745 0.000 2.108 177 E HA -0.282 4.068 4.350 -0.001 0.000 0.203 177 E C 1.463 177.636 176.600 -0.712 0.000 1.022 177 E CA 2.051 57.932 56.400 -0.865 0.000 0.823 177 E CB 0.351 29.889 29.700 -0.269 0.000 0.744 177 E HN 0.634 nan 8.360 nan 0.000 0.456 178 E N 0.637 120.591 120.200 -0.409 0.000 2.160 178 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 178 E C 2.379 178.849 176.600 -0.216 0.000 0.991 178 E CA 0.828 57.089 56.400 -0.232 0.000 0.810 178 E CB -0.737 28.866 29.700 -0.161 0.000 0.742 178 E HN 0.351 nan 8.360 nan 0.000 0.466 179 L N -0.103 120.931 121.223 -0.315 0.000 2.201 179 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 179 L C 2.370 179.198 176.870 -0.070 0.000 1.105 179 L CA 0.640 55.365 54.840 -0.192 0.000 0.775 179 L CB -0.540 41.419 42.059 -0.165 0.000 0.913 179 L HN -0.049 nan 8.230 nan 0.000 0.440 180 F N 1.135 121.054 119.950 -0.051 0.000 2.307 180 F HA -0.226 4.300 4.527 -0.001 0.000 0.301 180 F C 2.609 178.484 175.800 0.125 0.000 1.076 180 F CA 0.826 58.865 58.000 0.066 0.000 1.383 180 F CB -1.211 37.971 39.000 0.304 0.000 1.055 180 F HN 0.368 nan 8.300 nan 0.000 0.526 181 Q N 0.005 119.937 119.800 0.221 0.000 2.488 181 Q HA -0.070 4.269 4.340 -0.001 0.000 0.211 181 Q C 1.640 177.782 176.000 0.238 0.000 0.967 181 Q CA 0.983 56.916 55.803 0.217 0.000 0.926 181 Q CB -0.589 28.244 28.738 0.157 0.000 0.992 181 Q HN 0.428 nan 8.270 nan 0.000 0.506 182 L N -0.445 120.829 121.223 0.085 0.000 2.313 182 L HA 0.040 4.379 4.340 -0.001 0.000 0.214 182 L C 1.652 178.592 176.870 0.117 0.000 1.119 182 L CA 0.426 55.316 54.840 0.083 0.000 0.809 182 L CB -0.256 41.742 42.059 -0.102 0.000 0.933 182 L HN 0.186 nan 8.230 nan 0.000 0.449 183 F N 0.420 120.465 119.950 0.159 0.000 2.192 183 F HA -0.190 4.336 4.527 -0.001 0.000 0.301 183 F C 2.382 178.175 175.800 -0.012 0.000 1.079 183 F CA 1.062 59.103 58.000 0.067 0.000 1.303 183 F CB -0.572 38.448 39.000 0.032 0.000 1.024 183 F HN 0.111 nan 8.300 nan 0.000 0.494 184 G N -1.833 107.041 108.800 0.123 0.000 2.776 184 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.209 184 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.209 184 G C -0.345 174.260 174.900 -0.492 0.000 1.145 184 G CA 0.205 45.170 45.100 -0.224 0.000 0.791 184 G HN 0.278 nan 8.290 nan 0.000 0.530 185 Y N -1.256 119.045 120.300 0.001 0.000 2.576 185 Y HA 0.586 5.135 4.550 -0.001 0.000 0.346 185 Y C 0.639 176.517 175.900 -0.037 0.000 1.018 185 Y CA -0.506 57.576 58.100 -0.030 0.000 1.050 185 Y CB 2.065 40.495 38.460 -0.049 0.000 1.280 185 Y HN 0.351 nan 8.280 nan 0.000 0.474 186 G N 1.633 110.495 108.800 0.103 0.000 2.721 186 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.686 186 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.686 186 G C -0.229 174.654 174.900 -0.028 0.000 1.236 186 G CA -0.331 44.778 45.100 0.015 0.000 0.786 186 G HN 0.684 nan 8.290 nan 0.000 0.616 187 D N -0.836 119.514 120.400 -0.083 0.000 2.178 187 D HA -0.015 4.624 4.640 -0.001 0.000 0.202 187 D C 1.275 177.552 176.300 -0.037 0.000 0.974 187 D CA 1.833 55.783 54.000 -0.084 0.000 0.841 187 D CB 0.300 40.998 40.800 -0.170 0.000 0.953 187 D HN 0.382 nan 8.370 nan 0.000 0.478 188 V N 1.374 121.278 119.914 -0.017 0.000 2.577 188 V HA 0.266 4.385 4.120 -0.001 0.000 0.303 188 V C -0.254 175.802 176.094 -0.063 0.000 1.042 188 V CA -0.773 61.508 62.300 -0.032 0.000 0.872 188 V CB 2.746 34.598 31.823 0.050 0.000 0.998 188 V HN -0.254 nan 8.190 nan 0.000 0.423 189 V N 5.189 125.035 119.914 -0.112 0.000 2.444 189 V HA 0.537 4.657 4.120 -0.001 0.000 0.294 189 V C -0.811 175.262 176.094 -0.035 0.000 1.022 189 V CA -0.496 61.812 62.300 0.014 0.000 0.850 189 V CB 1.496 33.408 31.823 0.148 0.000 0.992 189 V HN 0.665 nan 8.190 nan 0.000 0.426 190 F N 3.881 123.995 119.950 0.273 0.000 2.415 190 F HA 0.655 5.182 4.527 -0.001 0.000 0.348 190 F C 0.151 176.114 175.800 0.271 0.000 1.119 190 F CA -0.623 57.552 58.000 0.291 0.000 1.069 190 F CB 1.848 41.035 39.000 0.311 0.000 1.124 190 F HN 0.315 nan 8.300 nan 0.000 0.472 191 V N 3.674 123.857 119.914 0.449 0.000 2.680 191 V HA 0.664 4.783 4.120 -0.001 0.000 0.309 191 V C -0.378 175.903 176.094 0.312 0.000 1.052 191 V CA -0.511 62.023 62.300 0.390 0.000 0.908 191 V CB 1.987 34.075 31.823 0.442 0.000 1.001 191 V HN 0.838 nan 8.190 nan 0.000 0.431 192 S N 4.946 120.793 115.700 0.244 0.000 2.632 192 S HA 0.325 4.794 4.470 -0.001 0.000 0.271 192 S C 1.089 175.741 174.600 0.086 0.000 1.260 192 S CA 0.195 58.484 58.200 0.148 0.000 1.010 192 S CB 1.331 64.593 63.200 0.104 0.000 0.965 192 S HN 0.963 nan 8.310 nan 0.000 0.534 193 K N 0.842 121.197 120.400 -0.075 0.000 2.074 193 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 193 K C 0.845 177.293 176.600 -0.253 0.000 1.048 193 K CA 2.221 58.266 56.287 -0.403 0.000 0.926 193 K CB -0.477 31.552 32.500 -0.784 0.000 0.713 193 K HN 0.707 nan 8.250 nan 0.000 0.444 194 D N 0.124 120.464 120.400 -0.101 0.000 2.178 194 D HA -0.105 4.535 4.640 -0.001 0.000 0.202 194 D C 1.921 178.342 176.300 0.200 0.000 0.974 194 D CA 0.767 54.789 54.000 0.037 0.000 0.841 194 D CB 0.004 40.836 40.800 0.054 0.000 0.953 194 D HN 0.066 nan 8.370 nan 0.000 0.478 195 V N 1.133 121.157 119.914 0.183 0.000 2.379 195 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 195 V C 2.482 178.757 176.094 0.302 0.000 1.044 195 V CA 1.545 64.000 62.300 0.260 0.000 1.036 195 V CB -0.651 31.339 31.823 0.278 0.000 0.664 195 V HN 0.164 nan 8.190 nan 0.000 0.453 196 A N 0.102 123.104 122.820 0.302 0.000 1.865 196 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 196 A C 2.253 180.091 177.584 0.423 0.000 1.191 196 A CA 2.226 54.536 52.037 0.455 0.000 0.623 196 A CB -0.503 18.808 19.000 0.519 0.000 0.826 196 A HN 0.541 nan 8.150 nan 0.000 0.444 197 K N -1.274 119.292 120.400 0.275 0.000 2.209 197 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 197 K C 1.960 178.593 176.600 0.055 0.000 1.048 197 K CA 1.281 57.669 56.287 0.168 0.000 0.940 197 K CB -0.285 32.251 32.500 0.061 0.000 0.729 197 K HN 0.628 nan 8.250 nan 0.000 0.451 198 H N 0.388 119.509 119.070 0.086 0.000 2.395 198 H HA 0.006 4.561 4.556 -0.001 0.000 0.299 198 H C 1.779 177.122 175.328 0.025 0.000 1.070 198 H CA 1.044 57.133 56.048 0.069 0.000 1.356 198 H CB 0.189 30.020 29.762 0.115 0.000 1.401 198 H HN 0.123 nan 8.280 nan 0.000 0.524 199 L N -0.352 120.934 121.223 0.104 0.000 2.610 199 L HA 0.075 4.415 4.340 -0.001 0.000 0.232 199 L C 1.438 178.035 176.870 -0.454 0.000 1.149 199 L CA 0.585 55.350 54.840 -0.125 0.000 0.872 199 L CB 0.133 42.142 42.059 -0.085 0.000 0.992 199 L HN 0.365 nan 8.230 nan 0.000 0.447 200 G N -0.547 108.081 108.800 -0.287 0.000 2.131 200 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.223 200 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.223 200 G C -0.026 174.683 174.900 -0.318 0.000 0.990 200 G CA -0.537 44.386 45.100 -0.295 0.000 0.671 200 G HN 0.149 nan 8.290 nan 0.000 0.521 201 F N 0.362 120.368 119.950 0.094 0.000 2.385 201 F HA 0.557 5.084 4.527 -0.001 0.000 0.336 201 F C 1.493 177.402 175.800 0.181 0.000 1.100 201 F CA -0.505 57.556 58.000 0.103 0.000 1.116 201 F CB 1.305 40.372 39.000 0.112 0.000 1.166 201 F HN 0.041 nan 8.300 nan 0.000 0.511 202 Q N 0.825 120.790 119.800 0.275 0.000 2.219 202 Q HA 0.206 4.546 4.340 -0.001 0.000 0.209 202 Q C -0.385 175.591 176.000 -0.040 0.000 0.854 202 Q CA -0.101 55.829 55.803 0.211 0.000 0.960 202 Q CB 0.691 29.494 28.738 0.108 0.000 1.116 202 Q HN 0.726 nan 8.270 nan 0.000 0.500 203 S N -2.728 112.727 115.700 -0.407 0.000 2.587 203 S HA 0.543 5.013 4.470 -0.001 0.000 0.269 203 S C 0.324 174.295 174.600 -1.048 0.000 1.154 203 S CA -0.328 57.149 58.200 -1.205 0.000 0.824 203 S CB 0.977 63.801 63.200 -0.628 0.000 1.118 203 S HN 0.010 nan 8.310 nan 0.000 0.462 204 A N 1.060 123.227 122.820 -1.088 0.000 1.940 204 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 204 A C 1.995 179.460 177.584 -0.198 0.000 1.176 204 A CA 1.940 53.803 52.037 -0.290 0.000 0.631 204 A CB -0.988 17.988 19.000 -0.040 0.000 0.814 204 A HN 0.918 nan 8.150 nan 0.000 0.446 205 E N 0.420 120.473 120.200 -0.244 0.000 2.047 205 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 205 E C 1.823 178.313 176.600 -0.184 0.000 0.987 205 E CA 1.578 57.873 56.400 -0.174 0.000 0.799 205 E CB -0.320 29.279 29.700 -0.168 0.000 0.752 205 E HN 0.744 nan 8.360 nan 0.000 0.449 206 E N 0.315 120.402 120.200 -0.188 0.000 2.085 206 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 206 E C 2.073 178.405 176.600 -0.446 0.000 0.994 206 E CA 1.124 57.437 56.400 -0.145 0.000 0.801 206 E CB -0.157 29.569 29.700 0.043 0.000 0.743 206 E HN 0.348 nan 8.360 nan 0.000 0.453 207 A N 1.429 123.958 122.820 -0.484 0.000 1.855 207 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 207 A C 2.238 179.481 177.584 -0.569 0.000 1.191 207 A CA 0.982 52.533 52.037 -0.810 0.000 0.613 207 A CB -0.672 18.227 19.000 -0.170 0.000 0.829 207 A HN 0.108 nan 8.150 nan 0.000 0.442 208 L N -1.054 120.011 121.223 -0.263 0.000 2.017 208 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 208 L C 2.875 179.658 176.870 -0.144 0.000 1.073 208 L CA 1.329 56.087 54.840 -0.136 0.000 0.745 208 L CB -0.622 41.406 42.059 -0.052 0.000 0.894 208 L HN 0.319 nan 8.230 nan 0.000 0.432 209 R N 0.133 120.527 120.500 -0.177 0.000 2.120 209 R HA -0.080 4.259 4.340 -0.001 0.000 0.234 209 R C 2.128 178.347 176.300 -0.135 0.000 1.123 209 R CA 1.334 57.356 56.100 -0.130 0.000 0.975 209 R CB -0.991 29.241 30.300 -0.113 0.000 0.866 209 R HN 0.417 nan 8.270 nan 0.000 0.446 210 G N -0.456 108.171 108.800 -0.288 0.000 2.623 210 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.214 210 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.214 210 G C 1.313 176.090 174.900 -0.205 0.000 1.138 210 G CA -0.078 44.886 45.100 -0.228 0.000 0.794 210 G HN 0.200 nan 8.290 nan 0.000 0.535 211 L N -1.680 119.364 121.223 -0.298 0.000 2.781 211 L HA 0.308 4.648 4.340 -0.001 0.000 0.245 211 L C 2.010 178.729 176.870 -0.251 0.000 1.118 211 L CA -0.266 54.372 54.840 -0.338 0.000 0.918 211 L CB 0.135 41.885 42.059 -0.516 0.000 1.246 211 L HN 0.141 nan 8.230 nan 0.000 0.526 212 Y N 1.565 121.736 120.300 -0.215 0.000 2.256 212 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 212 Y C 2.187 178.019 175.900 -0.114 0.000 1.155 212 Y CA 1.634 59.648 58.100 -0.143 0.000 1.203 212 Y CB -0.165 38.232 38.460 -0.105 0.000 0.980 212 Y HN 0.118 nan 8.280 nan 0.000 0.530 213 G N -0.369 108.397 108.800 -0.057 0.000 2.625 213 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.214 213 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.214 213 G C 1.676 176.486 174.900 -0.149 0.000 1.132 213 G CA 0.236 45.294 45.100 -0.071 0.000 0.782 213 G HN 0.326 nan 8.290 nan 0.000 0.538 214 R N -0.190 120.180 120.500 -0.216 0.000 2.280 214 R HA 0.146 4.485 4.340 -0.001 0.000 0.195 214 R C 1.003 177.215 176.300 -0.147 0.000 0.935 214 R CA 0.158 56.158 56.100 -0.168 0.000 1.033 214 R CB 0.223 30.384 30.300 -0.232 0.000 0.964 214 R HN 0.404 nan 8.270 nan 0.000 0.489 215 V N 0.266 120.013 119.914 -0.279 0.000 2.997 215 V HA 0.367 4.486 4.120 -0.001 0.000 0.311 215 V C 0.145 176.078 176.094 -0.268 0.000 1.066 215 V CA -1.259 60.890 62.300 -0.252 0.000 1.039 215 V CB 1.198 32.802 31.823 -0.365 0.000 1.081 215 V HN 0.145 nan 8.190 nan 0.000 0.467 216 R N 1.470 121.846 120.500 -0.206 0.000 2.560 216 R HA 0.406 4.746 4.340 -0.001 0.000 0.270 216 R C 0.061 176.275 176.300 -0.143 0.000 1.074 216 R CA -0.757 55.237 56.100 -0.177 0.000 1.140 216 R CB 0.384 30.576 30.300 -0.180 0.000 1.073 216 R HN 0.840 nan 8.270 nan 0.000 0.527 217 K N 0.872 121.215 120.400 -0.095 0.000 2.504 217 K HA -0.047 4.272 4.320 -0.001 0.000 0.278 217 K C 0.561 177.148 176.600 -0.022 0.000 1.025 217 K CA 1.474 57.736 56.287 -0.042 0.000 1.093 217 K CB -0.252 32.232 32.500 -0.026 0.000 0.873 217 K HN 0.879 nan 8.250 nan 0.000 0.483 218 G N 1.905 110.720 108.800 0.024 0.000 2.217 218 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 218 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 218 G C 0.140 175.066 174.900 0.044 0.000 0.990 218 G CA 0.035 45.157 45.100 0.038 0.000 0.627 218 G HN 0.970 nan 8.290 nan 0.000 0.522 219 A N -0.063 122.763 122.820 0.010 0.000 2.351 219 A HA 0.690 5.009 4.320 -0.001 0.000 0.257 219 A C 0.446 178.087 177.584 0.095 0.000 1.087 219 A CA 0.387 52.424 52.037 0.001 0.000 0.798 219 A CB 1.030 19.987 19.000 -0.073 0.000 1.033 219 A HN 1.146 nan 8.150 nan 0.000 0.488 220 V N 2.769 122.731 119.914 0.079 0.000 2.394 220 V HA 0.324 4.443 4.120 -0.001 0.000 0.282 220 V C -0.258 175.886 176.094 0.084 0.000 1.031 220 V CA -0.408 61.965 62.300 0.121 0.000 0.881 220 V CB 1.010 32.876 31.823 0.072 0.000 0.982 220 V HN 0.747 nan 8.190 nan 0.000 0.451 221 L N 6.900 128.225 121.223 0.170 0.000 2.282 221 L HA 0.699 5.038 4.340 -0.001 0.000 0.288 221 L C -0.431 176.509 176.870 0.116 0.000 1.033 221 L CA 0.242 55.159 54.840 0.129 0.000 0.807 221 L CB 1.612 43.782 42.059 0.185 0.000 1.209 221 L HN 0.448 nan 8.230 nan 0.000 0.423 222 V N 4.344 124.318 119.914 0.100 0.000 2.656 222 V HA 0.523 4.642 4.120 -0.001 0.000 0.307 222 V C -0.878 175.405 176.094 0.315 0.000 1.051 222 V CA -0.613 61.805 62.300 0.196 0.000 0.893 222 V CB 1.747 33.660 31.823 0.150 0.000 0.999 222 V HN 0.905 nan 8.190 nan 0.000 0.426 223 C N 4.870 124.352 119.300 0.304 0.000 2.505 223 C HA 0.835 5.294 4.460 -0.001 0.000 0.342 223 C C 0.286 175.392 174.990 0.194 0.000 1.121 223 C CA -0.332 58.855 59.018 0.282 0.000 1.306 223 C CB 0.119 28.020 27.740 0.269 0.000 1.897 223 C HN 1.119 nan 8.230 nan 0.000 0.446 224 A N 5.026 127.864 122.820 0.030 0.000 2.310 224 A HA 0.702 5.021 4.320 -0.001 0.000 0.299 224 A C -0.284 177.327 177.584 0.045 0.000 1.147 224 A CA -0.328 51.569 52.037 -0.232 0.000 0.818 224 A CB 0.519 19.021 19.000 -0.830 0.000 1.096 224 A HN 1.056 nan 8.150 nan 0.000 0.495 225 W N 2.530 123.756 121.300 -0.123 0.000 1.433 225 W HA 0.420 5.079 4.660 -0.001 0.000 0.307 225 W C 0.581 177.076 176.519 -0.039 0.000 0.846 225 W CA 0.162 57.483 57.345 -0.040 0.000 2.535 225 W CB 0.284 29.748 29.460 0.006 0.000 1.570 225 W HN 1.317 nan 8.180 nan 0.000 0.544 226 A N 1.429 124.248 122.820 -0.001 0.000 5.236 226 A HA -0.418 3.901 4.320 -0.001 0.000 0.326 226 A C 1.619 179.237 177.584 0.057 0.000 1.825 226 A CA 2.388 54.419 52.037 -0.009 0.000 0.710 226 A CB -1.448 17.524 19.000 -0.046 0.000 1.383 226 A HN 0.467 nan 8.150 nan 0.000 0.386 227 E N 0.611 120.857 120.200 0.077 0.000 2.338 227 E HA -0.103 4.246 4.350 -0.001 0.000 0.197 227 E C 0.968 177.632 176.600 0.108 0.000 1.007 227 E CA 1.194 57.642 56.400 0.079 0.000 0.849 227 E CB -0.282 29.459 29.700 0.067 0.000 0.774 227 E HN 0.687 nan 8.360 nan 0.000 0.506 228 E N 1.015 121.327 120.200 0.186 0.000 2.476 228 E HA 0.142 4.491 4.350 -0.001 0.000 0.191 228 E C 1.017 177.733 176.600 0.193 0.000 1.064 228 E CA 0.526 57.040 56.400 0.190 0.000 0.866 228 E CB 0.111 29.945 29.700 0.223 0.000 0.952 228 E HN 0.363 nan 8.360 nan 0.000 0.492 229 G N 1.113 109.984 108.800 0.118 0.000 2.525 229 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.248 229 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.248 229 G C -0.296 174.617 174.900 0.023 0.000 1.238 229 G CA -0.200 44.915 45.100 0.025 0.000 0.926 229 G HN 0.598 nan 8.290 nan 0.000 0.574 230 A N -0.777 122.012 122.820 -0.051 0.000 2.572 230 A HA 0.748 5.067 4.320 -0.001 0.000 0.295 230 A C -1.349 176.294 177.584 0.099 0.000 1.072 230 A CA 0.171 52.223 52.037 0.024 0.000 0.691 230 A CB 1.951 20.919 19.000 -0.054 0.000 1.291 230 A HN 0.876 nan 8.150 nan 0.000 0.404 231 D N -0.197 120.308 120.400 0.174 0.000 2.419 231 D HA 0.788 5.427 4.640 -0.001 0.000 0.234 231 D C -0.348 176.059 176.300 0.178 0.000 1.014 231 D CA 0.248 54.355 54.000 0.178 0.000 0.919 231 D CB 2.079 42.964 40.800 0.142 0.000 1.366 231 D HN 0.904 nan 8.370 nan 0.000 0.490 232 A N 0.731 123.635 122.820 0.140 0.000 2.475 232 A HA 0.727 5.046 4.320 -0.001 0.000 0.301 232 A C -1.857 175.764 177.584 0.062 0.000 1.059 232 A CA -0.604 51.505 52.037 0.121 0.000 0.710 232 A CB 1.383 20.462 19.000 0.131 0.000 1.288 232 A HN 0.383 nan 8.150 nan 0.000 0.408 233 L N 1.687 122.941 121.223 0.052 0.000 2.441 233 L HA 0.769 5.108 4.340 -0.001 0.000 0.270 233 L C 0.252 177.117 176.870 -0.010 0.000 0.973 233 L CA 0.320 55.132 54.840 -0.048 0.000 0.842 233 L CB 1.540 43.523 42.059 -0.126 0.000 1.239 233 L HN 1.010 nan 8.230 nan 0.000 0.406 234 G N 3.809 112.572 108.800 -0.062 0.000 2.795 234 G HA2 0.523 4.483 3.960 -0.001 0.000 0.267 234 G HA3 0.523 4.483 3.960 -0.001 0.000 0.267 234 G C -2.205 172.648 174.900 -0.078 0.000 1.362 234 G CA -1.010 44.111 45.100 0.035 0.000 1.048 234 G HN 0.487 nan 8.290 nan 0.000 0.547 235 P HA -0.017 nan 4.420 nan 0.000 0.220 235 P C 0.860 178.141 177.300 -0.032 0.000 1.148 235 P CA 1.367 64.512 63.100 0.075 0.000 0.803 235 P CB 0.117 31.867 31.700 0.084 0.000 0.782 236 D N -1.726 118.642 120.400 -0.054 0.000 2.336 236 D HA 0.087 4.726 4.640 -0.001 0.000 0.229 236 D C 1.447 177.686 176.300 -0.101 0.000 1.061 236 D CA 0.416 54.381 54.000 -0.058 0.000 0.875 236 D CB -1.169 39.611 40.800 -0.033 0.000 0.904 236 D HN 0.170 nan 8.370 nan 0.000 0.525 237 G N 0.374 109.062 108.800 -0.186 0.000 2.196 237 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.268 237 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.268 237 G C 0.307 175.110 174.900 -0.162 0.000 0.975 237 G CA 0.414 45.382 45.100 -0.220 0.000 0.648 237 G HN 0.529 nan 8.290 nan 0.000 0.538 238 K N 0.272 120.601 120.400 -0.118 0.000 2.310 238 K HA 0.458 4.777 4.320 -0.001 0.000 0.290 238 K C 0.343 176.901 176.600 -0.070 0.000 1.077 238 K CA -0.833 55.408 56.287 -0.076 0.000 0.922 238 K CB 0.366 32.840 32.500 -0.044 0.000 1.057 238 K HN 0.165 nan 8.250 nan 0.000 0.479 239 L N 6.615 127.799 121.223 -0.064 0.000 2.530 239 L HA 0.141 4.480 4.340 -0.001 0.000 0.273 239 L C -0.964 175.914 176.870 0.013 0.000 1.141 239 L CA 0.434 55.252 54.840 -0.038 0.000 0.905 239 L CB 0.073 42.102 42.059 -0.050 0.000 1.202 239 L HN 0.502 nan 8.230 nan 0.000 0.473 240 L N 5.206 126.457 121.223 0.046 0.000 2.360 240 L HA 0.547 4.886 4.340 -0.001 0.000 0.271 240 L C -0.639 176.329 176.870 0.164 0.000 1.057 240 L CA -0.769 54.125 54.840 0.090 0.000 0.803 240 L CB 1.423 43.530 42.059 0.080 0.000 1.207 240 L HN 0.662 nan 8.230 nan 0.000 0.445 241 H N 0.471 119.574 119.070 0.054 0.000 3.038 241 H HA 0.511 5.067 4.556 -0.001 0.000 0.362 241 H C -1.505 173.875 175.328 0.088 0.000 1.167 241 H CA -0.418 55.667 56.048 0.062 0.000 1.197 241 H CB 2.061 31.835 29.762 0.021 0.000 1.840 241 H HN 0.501 nan 8.280 nan 0.000 0.540 242 S N 3.341 118.680 115.700 -0.602 0.000 2.538 242 S HA 0.341 4.811 4.470 -0.001 0.000 0.288 242 S C -1.103 173.110 174.600 -0.646 0.000 1.108 242 S CA -0.943 57.035 58.200 -0.370 0.000 0.971 242 S CB 0.963 64.178 63.200 0.025 0.000 1.041 242 S HN 0.688 nan 8.310 nan 0.000 0.483 243 D N 2.655 122.858 120.400 -0.328 0.000 2.368 243 D HA 0.433 5.073 4.640 -0.001 0.000 0.240 243 D C 0.684 176.859 176.300 -0.209 0.000 1.169 243 D CA 0.177 54.059 54.000 -0.196 0.000 0.906 243 D CB 0.881 41.578 40.800 -0.171 0.000 1.187 243 D HN 0.757 nan 8.370 nan 0.000 0.435 244 A N 0.754 123.506 122.820 -0.113 0.000 2.448 244 A HA 0.243 4.562 4.320 -0.001 0.000 0.239 244 A C -0.340 177.121 177.584 -0.205 0.000 1.080 244 A CA 0.091 52.115 52.037 -0.023 0.000 0.779 244 A CB -0.074 18.939 19.000 0.022 0.000 1.026 244 A HN 0.477 nan 8.150 nan 0.000 0.499 245 F N 1.349 121.313 119.950 0.023 0.000 2.366 245 F HA 0.317 4.844 4.527 -0.001 0.000 0.357 245 F C -2.108 173.702 175.800 0.017 0.000 1.107 245 F CA -1.759 56.254 58.000 0.021 0.000 1.208 245 F CB 1.063 40.074 39.000 0.018 0.000 1.464 245 F HN 0.294 nan 8.300 nan 0.000 0.501 246 P HA 0.127 nan 4.420 nan 0.000 0.268 246 P C -2.387 174.962 177.300 0.082 0.000 1.204 246 P CA -0.910 62.235 63.100 0.075 0.000 0.768 246 P CB 0.030 31.752 31.700 0.036 0.000 0.842 247 P HA 0.200 nan 4.420 nan 0.000 0.274 247 P C -1.788 175.535 177.300 0.037 0.000 1.237 247 P CA -1.451 61.679 63.100 0.050 0.000 0.793 247 P CB -0.618 31.103 31.700 0.035 0.000 0.977 248 P HA -0.164 nan 4.420 nan 0.000 0.216 248 P C 0.075 177.386 177.300 0.018 0.000 1.167 248 P CA 1.802 64.917 63.100 0.024 0.000 0.914 248 P CB 0.037 31.750 31.700 0.021 0.000 0.793 249 R N -2.258 118.251 120.500 0.015 0.000 2.725 249 R HA 0.571 4.911 4.340 -0.001 0.000 0.277 249 R C -1.557 174.748 176.300 0.009 0.000 0.987 249 R CA -0.984 55.123 56.100 0.011 0.000 0.901 249 R CB 1.196 31.500 30.300 0.007 0.000 1.207 249 R HN -0.330 nan 8.270 nan 0.000 0.463 250 V N 3.663 123.581 119.914 0.007 0.000 2.427 250 V HA 0.072 4.192 4.120 -0.001 0.000 0.268 250 V C 0.740 176.831 176.094 -0.004 0.000 1.046 250 V CA -0.162 62.140 62.300 0.003 0.000 0.970 250 V CB 1.204 33.029 31.823 0.004 0.000 1.001 250 V HN 0.771 nan 8.190 nan 0.000 0.476 251 V N 2.930 122.838 119.914 -0.011 0.000 2.806 251 V HA 0.238 4.358 4.120 -0.001 0.000 0.239 251 V C 0.309 176.386 176.094 -0.029 0.000 1.113 251 V CA 0.754 63.043 62.300 -0.019 0.000 1.137 251 V CB 0.351 32.161 31.823 -0.022 0.000 0.865 251 V HN 0.948 nan 8.190 nan 0.000 0.482 252 D N -0.587 119.791 120.400 -0.037 0.000 2.452 252 D HA 0.200 4.839 4.640 -0.001 0.000 0.226 252 D C 0.497 176.765 176.300 -0.054 0.000 1.366 252 D CA 0.525 54.491 54.000 -0.057 0.000 0.986 252 D CB 1.592 42.338 40.800 -0.089 0.000 1.420 252 D HN 0.210 nan 8.370 nan 0.000 0.583 253 T N 1.100 115.631 114.554 -0.039 0.000 3.060 253 T HA 0.191 4.540 4.350 -0.001 0.000 0.249 253 T C 1.087 175.774 174.700 -0.022 0.000 1.079 253 T CA -0.254 61.833 62.100 -0.022 0.000 1.013 253 T CB -0.149 68.711 68.868 -0.013 0.000 0.975 253 T HN 0.272 nan 8.240 nan 0.000 0.518 254 L N 2.463 123.659 121.223 -0.045 0.000 2.615 254 L HA 0.409 4.749 4.340 -0.001 0.000 0.271 254 L C 1.401 178.256 176.870 -0.025 0.000 1.183 254 L CA 1.716 56.533 54.840 -0.039 0.000 0.933 254 L CB -0.105 41.914 42.059 -0.066 0.000 1.199 254 L HN 0.594 nan 8.230 nan 0.000 0.487 255 G N 2.484 111.315 108.800 0.052 0.000 2.157 255 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.248 255 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.248 255 G C 1.014 176.032 174.900 0.198 0.000 0.979 255 G CA 0.499 45.700 45.100 0.169 0.000 0.650 255 G HN 1.022 nan 8.290 nan 0.000 0.529 256 A N 0.314 123.201 122.820 0.112 0.000 1.883 256 A HA 0.238 4.558 4.320 -0.001 0.000 0.217 256 A C 2.852 180.503 177.584 0.111 0.000 1.186 256 A CA 2.491 54.591 52.037 0.106 0.000 0.624 256 A CB -1.095 17.939 19.000 0.056 0.000 0.822 256 A HN 1.664 nan 8.150 nan 0.000 0.444 257 G N -0.303 108.545 108.800 0.081 0.000 2.442 257 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 257 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 257 G C 1.091 176.043 174.900 0.085 0.000 1.141 257 G CA 1.211 46.363 45.100 0.087 0.000 0.763 257 G HN 0.515 nan 8.290 nan 0.000 0.554 258 D N 0.145 120.577 120.400 0.054 0.000 2.224 258 D HA -0.044 4.595 4.640 -0.001 0.000 0.205 258 D C 2.570 178.826 176.300 -0.075 0.000 0.965 258 D CA 1.170 55.159 54.000 -0.019 0.000 0.852 258 D CB -0.298 40.512 40.800 0.018 0.000 0.947 258 D HN 0.234 nan 8.370 nan 0.000 0.494 259 T N 0.692 115.249 114.554 0.006 0.000 2.812 259 T HA -0.102 4.247 4.350 -0.001 0.000 0.264 259 T C 1.687 176.354 174.700 -0.055 0.000 1.042 259 T CA 0.405 62.478 62.100 -0.045 0.000 1.140 259 T CB -0.392 68.514 68.868 0.063 0.000 0.870 259 T HN 0.115 nan 8.240 nan 0.000 0.445 260 F N 3.305 123.194 119.950 -0.101 0.000 2.069 260 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 260 F C 2.017 177.730 175.800 -0.145 0.000 1.113 260 F CA 1.340 59.290 58.000 -0.085 0.000 1.214 260 F CB -0.547 38.438 39.000 -0.024 0.000 0.978 260 F HN 0.020 nan 8.300 nan 0.000 0.474 261 N N 0.948 119.467 118.700 -0.301 0.000 2.061 261 N HA -0.206 4.533 4.740 -0.001 0.000 0.193 261 N C 1.971 177.135 175.510 -0.576 0.000 1.030 261 N CA 1.835 54.430 53.050 -0.758 0.000 0.856 261 N CB -1.047 36.938 38.487 -0.837 0.000 1.023 261 N HN 0.472 nan 8.380 nan 0.000 0.424 262 A N 0.137 122.719 122.820 -0.397 0.000 1.968 262 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 262 A C 2.418 179.887 177.584 -0.192 0.000 1.169 262 A CA 1.451 53.303 52.037 -0.308 0.000 0.638 262 A CB -0.441 18.401 19.000 -0.264 0.000 0.812 262 A HN 0.270 nan 8.150 nan 0.000 0.446 263 S N -0.387 115.203 115.700 -0.184 0.000 2.371 263 S HA -0.081 4.389 4.470 -0.001 0.000 0.224 263 S C 1.885 176.522 174.600 0.061 0.000 1.029 263 S CA 1.208 59.406 58.200 -0.004 0.000 0.978 263 S CB -0.387 62.691 63.200 -0.204 0.000 0.833 263 S HN 0.327 nan 8.310 nan 0.000 0.466 264 V N 2.458 122.255 119.914 -0.195 0.000 2.255 264 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 264 V C 2.115 178.156 176.094 -0.088 0.000 1.051 264 V CA 1.642 63.866 62.300 -0.127 0.000 1.018 264 V CB -0.717 30.996 31.823 -0.184 0.000 0.641 264 V HN 0.423 nan 8.190 nan 0.000 0.445 265 I N -0.770 119.699 120.570 -0.168 0.000 2.118 265 I HA -0.317 3.853 4.170 -0.001 0.000 0.241 265 I C 2.333 178.101 176.117 -0.581 0.000 1.070 265 I CA 2.242 63.209 61.300 -0.554 0.000 1.327 265 I CB -0.471 37.147 38.000 -0.638 0.000 1.034 265 I HN 0.348 nan 8.210 nan 0.000 0.405 266 F N 1.017 120.735 119.950 -0.387 0.000 2.069 266 F HA -0.293 4.234 4.527 -0.001 0.000 0.298 266 F C 2.859 178.519 175.800 -0.233 0.000 1.113 266 F CA 1.996 59.832 58.000 -0.274 0.000 1.214 266 F CB -0.673 38.251 39.000 -0.126 0.000 0.978 266 F HN -0.026 nan 8.300 nan 0.000 0.474 267 S N 0.523 116.063 115.700 -0.267 0.000 2.368 267 S HA -0.241 4.228 4.470 -0.001 0.000 0.226 267 S C 2.192 176.602 174.600 -0.317 0.000 1.044 267 S CA 1.989 59.966 58.200 -0.372 0.000 1.062 267 S CB -0.731 62.374 63.200 -0.158 0.000 0.931 267 S HN 0.454 nan 8.310 nan 0.000 0.440 268 L N 1.461 122.559 121.223 -0.208 0.000 2.042 268 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 268 L C 2.839 179.674 176.870 -0.058 0.000 1.076 268 L CA 1.630 56.428 54.840 -0.070 0.000 0.749 268 L CB -0.764 41.349 42.059 0.091 0.000 0.893 268 L HN 0.525 nan 8.230 nan 0.000 0.432 269 S N -1.130 114.424 115.700 -0.244 0.000 2.442 269 S HA -0.176 4.294 4.470 -0.001 0.000 0.236 269 S C 1.767 176.261 174.600 -0.177 0.000 1.007 269 S CA 0.695 58.841 58.200 -0.091 0.000 0.965 269 S CB -0.197 62.885 63.200 -0.198 0.000 0.773 269 S HN 0.406 nan 8.310 nan 0.000 0.504 270 Q N 0.574 120.151 119.800 -0.372 0.000 2.415 270 Q HA 0.243 4.582 4.340 -0.001 0.000 0.206 270 Q C 1.480 177.366 176.000 -0.191 0.000 0.946 270 Q CA 0.650 56.238 55.803 -0.358 0.000 0.951 270 Q CB -0.087 28.310 28.738 -0.570 0.000 1.026 270 Q HN 0.835 nan 8.270 nan 0.000 0.510 271 G N 1.267 110.001 108.800 -0.111 0.000 2.179 271 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 271 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 271 G C 0.223 175.086 174.900 -0.062 0.000 0.977 271 G CA -0.091 44.974 45.100 -0.058 0.000 0.641 271 G HN 0.144 nan 8.290 nan 0.000 0.533 272 R N 1.159 121.599 120.500 -0.101 0.000 2.774 272 R HA 0.515 4.854 4.340 -0.001 0.000 0.269 272 R C 1.288 177.570 176.300 -0.030 0.000 1.068 272 R CA 0.277 56.328 56.100 -0.081 0.000 1.180 272 R CB 0.106 30.330 30.300 -0.126 0.000 1.077 272 R HN 0.772 nan 8.270 nan 0.000 0.513 273 S N -0.876 114.817 115.700 -0.013 0.000 2.600 273 S HA 0.067 4.536 4.470 -0.001 0.000 0.265 273 S C 1.535 176.153 174.600 0.030 0.000 1.325 273 S CA -0.779 57.429 58.200 0.014 0.000 1.002 273 S CB 0.787 63.997 63.200 0.017 0.000 0.921 273 S HN 0.258 nan 8.310 nan 0.000 0.554 274 V N 1.412 121.353 119.914 0.046 0.000 2.324 274 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 274 V C 2.961 179.100 176.094 0.074 0.000 1.060 274 V CA 2.467 64.805 62.300 0.063 0.000 1.042 274 V CB -1.316 30.546 31.823 0.064 0.000 0.650 274 V HN 0.983 nan 8.190 nan 0.000 0.450 275 Q N 0.578 120.417 119.800 0.065 0.000 2.050 275 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 275 Q C 2.082 178.134 176.000 0.087 0.000 0.980 275 Q CA 2.235 58.084 55.803 0.077 0.000 0.840 275 Q CB -0.353 28.424 28.738 0.064 0.000 0.898 275 Q HN 0.737 nan 8.270 nan 0.000 0.424 276 E N -0.288 119.951 120.200 0.064 0.000 2.077 276 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 276 E C 1.951 178.604 176.600 0.087 0.000 0.989 276 E CA 0.982 57.418 56.400 0.061 0.000 0.800 276 E CB -0.305 29.402 29.700 0.012 0.000 0.746 276 E HN 0.494 nan 8.360 nan 0.000 0.452 277 A N 1.317 124.177 122.820 0.068 0.000 1.902 277 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 277 A C 2.197 179.854 177.584 0.122 0.000 1.181 277 A CA 1.105 53.192 52.037 0.083 0.000 0.623 277 A CB -0.594 18.431 19.000 0.042 0.000 0.818 277 A HN 0.204 nan 8.150 nan 0.000 0.443 278 L N -0.178 121.128 121.223 0.138 0.000 2.046 278 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 278 L C 2.528 179.546 176.870 0.247 0.000 1.077 278 L CA 2.375 57.343 54.840 0.213 0.000 0.747 278 L CB -0.513 41.672 42.059 0.210 0.000 0.896 278 L HN 0.506 nan 8.230 nan 0.000 0.432 279 R N -1.594 119.029 120.500 0.206 0.000 2.062 279 R HA -0.228 4.112 4.340 -0.001 0.000 0.231 279 R C 2.390 178.776 176.300 0.144 0.000 1.136 279 R CA 1.838 58.071 56.100 0.221 0.000 0.948 279 R CB -0.648 29.770 30.300 0.197 0.000 0.845 279 R HN 0.345 nan 8.270 nan 0.000 0.430 280 F N 1.150 121.089 119.950 -0.019 0.000 2.091 280 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 280 F C 2.089 177.856 175.800 -0.055 0.000 1.103 280 F CA 2.012 59.970 58.000 -0.070 0.000 1.228 280 F CB -0.962 38.012 39.000 -0.043 0.000 0.984 280 F HN 0.167 nan 8.300 nan 0.000 0.477 281 G N -0.536 108.257 108.800 -0.011 0.000 2.476 281 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.218 281 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.218 281 G C 1.824 176.812 174.900 0.146 0.000 1.164 281 G CA 1.289 46.310 45.100 -0.131 0.000 0.768 281 G HN 0.528 nan 8.290 nan 0.000 0.560 282 C N 0.249 119.726 119.300 0.294 0.000 2.429 282 C HA -0.049 4.411 4.460 -0.001 0.000 0.277 282 C C 3.019 178.072 174.990 0.105 0.000 1.262 282 C CA 1.156 60.364 59.018 0.316 0.000 1.733 282 C CB -1.056 26.956 27.740 0.453 0.000 2.010 282 C HN 0.566 nan 8.230 nan 0.000 0.483 283 Q N 0.232 119.854 119.800 -0.296 0.000 2.061 283 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 283 Q C 2.332 178.135 176.000 -0.328 0.000 0.984 283 Q CA 1.734 57.188 55.803 -0.580 0.000 0.846 283 Q CB -0.362 27.910 28.738 -0.777 0.000 0.902 283 Q HN 0.588 nan 8.270 nan 0.000 0.421 284 V N 1.039 120.700 119.914 -0.420 0.000 2.358 284 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 284 V C 2.287 178.297 176.094 -0.139 0.000 1.047 284 V CA 1.761 63.846 62.300 -0.358 0.000 1.035 284 V CB -1.033 30.449 31.823 -0.568 0.000 0.658 284 V HN 0.404 nan 8.190 nan 0.000 0.452 285 A N 0.592 123.381 122.820 -0.051 0.000 1.933 285 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 285 A C 2.376 179.992 177.584 0.055 0.000 1.175 285 A CA 1.893 53.961 52.037 0.052 0.000 0.628 285 A CB -1.067 18.026 19.000 0.155 0.000 0.814 285 A HN 0.532 nan 8.150 nan 0.000 0.444 286 G N -0.567 108.270 108.800 0.062 0.000 2.403 286 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.216 286 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.216 286 G C 1.611 176.542 174.900 0.052 0.000 1.154 286 G CA 1.048 46.201 45.100 0.088 0.000 0.784 286 G HN 0.567 nan 8.290 nan 0.000 0.538 287 K N 0.527 120.934 120.400 0.012 0.000 2.026 287 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 287 K C 2.449 179.054 176.600 0.008 0.000 1.048 287 K CA 1.301 57.587 56.287 -0.001 0.000 0.929 287 K CB -0.138 32.337 32.500 -0.043 0.000 0.713 287 K HN 0.105 nan 8.250 nan 0.000 0.439 288 K N 0.838 121.248 120.400 0.017 0.000 2.113 288 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 288 K C 1.814 178.421 176.600 0.013 0.000 1.047 288 K CA 1.726 58.037 56.287 0.040 0.000 0.928 288 K CB -0.449 32.113 32.500 0.104 0.000 0.716 288 K HN 0.322 nan 8.250 nan 0.000 0.446 289 C N -0.029 119.282 119.300 0.019 0.000 2.437 289 C HA 0.005 4.465 4.460 -0.001 0.000 0.283 289 C C 2.243 177.233 174.990 -0.001 0.000 1.424 289 C CA 0.849 59.872 59.018 0.007 0.000 1.782 289 C CB -1.073 26.679 27.740 0.021 0.000 1.833 289 C HN 0.620 nan 8.230 nan 0.000 0.532 290 G N -0.931 107.872 108.800 0.005 0.000 3.233 290 G HA2 0.386 4.346 3.960 -0.001 0.000 0.227 290 G HA3 0.386 4.346 3.960 -0.001 0.000 0.227 290 G C 0.015 174.910 174.900 -0.009 0.000 1.175 290 G CA 0.344 45.445 45.100 0.001 0.000 0.781 290 G HN 0.253 nan 8.290 nan 0.000 0.542 291 L N -0.763 120.448 121.223 -0.020 0.000 2.333 291 L HA 0.534 4.873 4.340 -0.001 0.000 0.263 291 L C -0.495 176.338 176.870 -0.062 0.000 1.014 291 L CA -1.624 53.197 54.840 -0.031 0.000 0.820 291 L CB 2.035 44.081 42.059 -0.021 0.000 1.352 291 L HN -0.000 nan 8.230 nan 0.000 0.421 292 Q N 0.705 120.466 119.800 -0.065 0.000 2.296 292 Q HA 0.577 4.916 4.340 -0.001 0.000 0.257 292 Q C 0.402 176.316 176.000 -0.142 0.000 0.942 292 Q CA 0.859 56.605 55.803 -0.094 0.000 0.939 292 Q CB 0.969 29.669 28.738 -0.063 0.000 1.198 292 Q HN 0.849 nan 8.270 nan 0.000 0.429 293 G N 2.735 111.380 108.800 -0.257 0.000 2.569 293 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.259 293 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.259 293 G C -0.154 174.468 174.900 -0.464 0.000 1.263 293 G CA 0.140 44.980 45.100 -0.433 0.000 0.928 293 G HN 0.625 nan 8.290 nan 0.000 0.572 294 F N 0.879 120.810 119.950 -0.032 0.000 2.661 294 F HA 0.309 4.836 4.527 -0.001 0.000 0.306 294 F C 1.962 177.736 175.800 -0.042 0.000 1.094 294 F CA 0.197 58.171 58.000 -0.042 0.000 1.254 294 F CB 0.406 39.376 39.000 -0.051 0.000 1.040 294 F HN 0.319 nan 8.300 nan 0.000 0.562 295 D N 0.580 121.034 120.400 0.091 0.000 2.097 295 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 295 D C 2.517 178.838 176.300 0.035 0.000 0.989 295 D CA 1.724 55.754 54.000 0.050 0.000 0.827 295 D CB -0.465 40.346 40.800 0.018 0.000 0.966 295 D HN 0.345 nan 8.370 nan 0.000 0.456 296 G N 1.557 110.373 108.800 0.025 0.000 2.443 296 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 296 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 296 G C 1.807 176.713 174.900 0.011 0.000 1.131 296 G CA 0.763 45.871 45.100 0.014 0.000 0.775 296 G HN 0.463 nan 8.290 nan 0.000 0.547 297 I N 0.430 121.015 120.570 0.024 0.000 2.248 297 I HA -0.095 4.074 4.170 -0.001 0.000 0.248 297 I C 1.586 177.684 176.117 -0.032 0.000 1.107 297 I CA 0.877 62.173 61.300 -0.006 0.000 1.373 297 I CB -1.355 36.646 38.000 0.001 0.000 1.055 297 I HN 0.337 nan 8.210 nan 0.000 0.418 298 V N 0.000 119.899 119.914 -0.024 0.000 2.409 298 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 298 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 298 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556