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 2xzn_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKFNISYPLT GAQKCIEIDD DKKCNIFMDK KMGQEVEGDT LGDEFKGYVF DATA SEQUENCE KIAGGNDKDG FPMKQGVMVR GRVRLLLSEG HSCFTSRRSG FRKRKSVRGC DATA SEQUENCE IVGPDMRVLA LQIVKKGVAE IDGLTTVTLP RKLGPKRANN IKKLFGLKKE DATA SEQUENCE DDPILIKKSV IRRTFKTAKG KDRTKCPKIQ RLITPERILR KKVYKAEKTQ DATA SEQUENCE RYVKTNAAKE EYEKFLSEWK KQRAAKAHAA SAPVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 K N 2.463 122.781 120.400 -0.136 0.000 2.144 2 K HA 0.689 5.009 4.320 -0.000 0.000 0.270 2 K C -1.696 174.794 176.600 -0.184 0.000 1.005 2 K CA -0.137 56.141 56.287 -0.015 0.000 0.932 2 K CB 0.931 33.410 32.500 -0.034 0.000 1.021 2 K HN 0.437 nan 8.250 nan 0.000 0.462 3 F N 2.140 122.012 119.950 -0.130 0.000 2.493 3 F HA 0.240 4.767 4.527 -0.000 0.000 0.329 3 F C -0.000 175.767 175.800 -0.054 0.000 1.126 3 F CA -1.027 56.891 58.000 -0.137 0.000 0.937 3 F CB 1.565 40.435 39.000 -0.216 0.000 1.146 3 F HN 0.509 nan 8.300 nan 0.000 0.442 4 N N 4.098 122.849 118.700 0.085 0.000 2.817 4 N HA 0.384 5.124 4.740 -0.000 0.000 0.234 4 N C -1.263 174.334 175.510 0.145 0.000 1.066 4 N CA -0.036 53.071 53.050 0.094 0.000 0.926 4 N CB 0.159 38.672 38.487 0.044 0.000 1.176 4 N HN 0.521 nan 8.380 nan 0.000 0.506 5 I N 2.215 122.903 120.570 0.197 0.000 2.304 5 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 5 I C 0.154 176.423 176.117 0.253 0.000 1.018 5 I CA -0.607 60.850 61.300 0.263 0.000 1.260 5 I CB 0.927 39.125 38.000 0.329 0.000 1.390 5 I HN 0.484 nan 8.210 nan 0.000 0.475 6 S N 6.074 121.924 115.700 0.250 0.000 2.565 6 S HA 0.457 4.927 4.470 -0.000 0.000 0.290 6 S C -0.890 173.888 174.600 0.297 0.000 1.150 6 S CA -0.668 57.667 58.200 0.226 0.000 1.058 6 S CB 1.770 65.065 63.200 0.158 0.000 1.032 6 S HN 0.477 nan 8.310 nan 0.000 0.510 7 Y N 3.415 123.783 120.300 0.114 0.000 2.388 7 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 7 Y C -2.609 173.326 175.900 0.059 0.000 0.963 7 Y CA -2.398 55.755 58.100 0.089 0.000 1.240 7 Y CB 1.126 39.639 38.460 0.088 0.000 1.118 7 Y HN 0.460 nan 8.280 nan 0.000 0.484 8 P HA -0.264 nan 4.420 nan 0.000 0.201 8 P C 1.727 178.748 177.300 -0.465 0.000 1.046 8 P CA 2.568 65.512 63.100 -0.261 0.000 0.942 8 P CB 0.197 31.785 31.700 -0.187 0.000 0.733 9 L N -2.067 118.781 121.223 -0.626 0.000 2.293 9 L HA -0.346 3.994 4.340 -0.000 0.000 0.230 9 L C 1.989 178.632 176.870 -0.380 0.000 1.118 9 L CA 2.742 57.258 54.840 -0.540 0.000 0.846 9 L CB -2.330 39.344 42.059 -0.641 0.000 0.923 9 L HN 0.187 nan 8.230 nan 0.000 0.452 10 T N -1.985 112.295 114.554 -0.456 0.000 3.038 10 T HA 0.321 4.671 4.350 -0.000 0.000 0.244 10 T C 1.069 175.766 174.700 -0.006 0.000 1.016 10 T CA 0.702 62.767 62.100 -0.058 0.000 1.098 10 T CB 0.791 69.793 68.868 0.224 0.000 0.954 10 T HN 0.642 nan 8.240 nan 0.000 0.469 11 G N 1.747 110.542 108.800 -0.008 0.000 2.580 11 G HA2 0.158 4.118 3.960 -0.000 0.000 0.204 11 G HA3 0.158 4.118 3.960 -0.000 0.000 0.204 11 G C -0.112 174.852 174.900 0.108 0.000 1.107 11 G CA -0.385 44.738 45.100 0.038 0.000 0.881 11 G HN 0.752 nan 8.290 nan 0.000 0.497 12 A N 0.923 123.857 122.820 0.190 0.000 2.253 12 A HA 0.730 5.050 4.320 -0.000 0.000 0.316 12 A C 0.306 178.000 177.584 0.183 0.000 1.327 12 A CA -0.432 51.730 52.037 0.208 0.000 0.917 12 A CB 0.593 19.767 19.000 0.291 0.000 1.162 12 A HN 0.411 nan 8.150 nan 0.000 0.535 13 Q N 1.998 121.878 119.800 0.133 0.000 2.368 13 Q HA 0.439 4.779 4.340 -0.000 0.000 0.256 13 Q C -0.715 175.353 176.000 0.115 0.000 0.980 13 Q CA -0.327 55.548 55.803 0.120 0.000 0.887 13 Q CB 1.892 30.683 28.738 0.089 0.000 1.221 13 Q HN 0.641 nan 8.270 nan 0.000 0.458 14 K N 1.020 121.501 120.400 0.135 0.000 2.385 14 K HA 0.596 4.916 4.320 -0.000 0.000 0.248 14 K C -1.607 175.069 176.600 0.127 0.000 0.955 14 K CA -0.422 55.940 56.287 0.125 0.000 0.816 14 K CB 1.766 34.352 32.500 0.143 0.000 1.250 14 K HN 0.645 nan 8.250 nan 0.000 0.434 15 C N 3.754 123.118 119.300 0.107 0.000 2.364 15 C HA 0.612 5.072 4.460 -0.000 0.000 0.324 15 C C -0.760 174.294 174.990 0.106 0.000 1.234 15 C CA -0.829 58.251 59.018 0.104 0.000 1.417 15 C CB -0.244 27.539 27.740 0.073 0.000 2.101 15 C HN 0.710 nan 8.230 nan 0.000 0.466 16 I N 2.584 123.233 120.570 0.132 0.000 2.474 16 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 16 I C -0.326 175.861 176.117 0.117 0.000 1.005 16 I CA -0.278 61.087 61.300 0.108 0.000 1.113 16 I CB 1.775 39.822 38.000 0.078 0.000 1.289 16 I HN 0.495 nan 8.210 nan 0.000 0.436 17 E N 6.397 126.641 120.200 0.075 0.000 2.151 17 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 17 E C -1.113 175.511 176.600 0.039 0.000 0.936 17 E CA -0.235 56.206 56.400 0.069 0.000 0.777 17 E CB 1.044 30.769 29.700 0.041 0.000 1.108 17 E HN 0.412 nan 8.360 nan 0.000 0.401 18 I N 5.167 125.770 120.570 0.054 0.000 2.595 18 I HA 0.176 4.346 4.170 -0.000 0.000 0.275 18 I C 0.476 176.605 176.117 0.021 0.000 1.092 18 I CA -0.406 60.894 61.300 -0.001 0.000 1.145 18 I CB 1.175 39.118 38.000 -0.096 0.000 1.276 18 I HN 0.559 nan 8.210 nan 0.000 0.497 19 D N 3.056 123.463 120.400 0.011 0.000 2.084 19 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 19 D C 0.746 177.049 176.300 0.005 0.000 0.985 19 D CA 1.248 55.253 54.000 0.008 0.000 0.826 19 D CB 0.238 41.041 40.800 0.005 0.000 0.978 19 D HN 0.625 nan 8.370 nan 0.000 0.456 20 D N 1.174 121.576 120.400 0.003 0.000 2.601 20 D HA -0.153 4.487 4.640 -0.000 0.000 0.229 20 D C 0.487 176.792 176.300 0.008 0.000 1.140 20 D CA 0.384 54.387 54.000 0.004 0.000 0.862 20 D CB 1.358 42.160 40.800 0.004 0.000 1.192 20 D HN -0.020 nan 8.370 nan 0.000 0.480 21 D N 2.010 122.416 120.400 0.011 0.000 2.120 21 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 21 D C 1.865 178.180 176.300 0.026 0.000 0.972 21 D CA 0.971 54.981 54.000 0.016 0.000 0.837 21 D CB 0.181 40.988 40.800 0.013 0.000 0.989 21 D HN 0.434 nan 8.370 nan 0.000 0.469 22 K N 0.124 120.537 120.400 0.021 0.000 2.144 22 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 22 K C 2.081 178.702 176.600 0.035 0.000 1.047 22 K CA 1.222 57.524 56.287 0.025 0.000 0.927 22 K CB 0.001 32.512 32.500 0.018 0.000 0.716 22 K HN 0.187 nan 8.250 nan 0.000 0.454 23 K N 0.135 120.553 120.400 0.030 0.000 1.984 23 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 23 K C 2.260 178.922 176.600 0.104 0.000 1.046 23 K CA 1.553 57.862 56.287 0.035 0.000 0.934 23 K CB -0.201 32.291 32.500 -0.013 0.000 0.717 23 K HN 0.204 nan 8.250 nan 0.000 0.438 24 C N 1.998 121.366 119.300 0.113 0.000 2.409 24 C HA -0.050 4.410 4.460 -0.000 0.000 0.284 24 C C 1.971 177.127 174.990 0.276 0.000 1.354 24 C CA 0.224 59.376 59.018 0.224 0.000 1.787 24 C CB -1.413 26.387 27.740 0.101 0.000 1.900 24 C HN 0.440 nan 8.230 nan 0.000 0.520 25 N N 0.911 119.701 118.700 0.150 0.000 2.405 25 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 25 N C 1.359 176.936 175.510 0.112 0.000 1.021 25 N CA 1.074 54.190 53.050 0.110 0.000 0.891 25 N CB -0.374 38.151 38.487 0.062 0.000 0.955 25 N HN 0.661 nan 8.380 nan 0.000 0.443 26 I N -0.673 119.977 120.570 0.133 0.000 2.876 26 I HA -0.090 4.080 4.170 -0.000 0.000 0.264 26 I C 0.869 176.966 176.117 -0.033 0.000 1.204 26 I CA 0.505 61.810 61.300 0.009 0.000 1.485 26 I CB 0.035 37.976 38.000 -0.098 0.000 1.103 26 I HN -0.156 nan 8.210 nan 0.000 0.446 27 F N 0.611 120.574 119.950 0.021 0.000 2.661 27 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 27 F C 1.106 176.911 175.800 0.009 0.000 1.137 27 F CA 0.236 58.250 58.000 0.023 0.000 1.454 27 F CB -0.376 38.647 39.000 0.039 0.000 1.103 27 F HN -0.038 nan 8.300 nan 0.000 0.577 28 M N 1.227 120.933 119.600 0.176 0.000 2.227 28 M HA 0.036 4.516 4.480 -0.000 0.000 0.349 28 M C 0.233 176.568 176.300 0.058 0.000 1.443 28 M CA 0.349 55.708 55.300 0.098 0.000 1.110 28 M CB -0.479 32.165 32.600 0.073 0.000 1.773 28 M HN 0.200 nan 8.290 nan 0.000 0.463 29 D N 1.268 121.697 120.400 0.048 0.000 2.947 29 D HA -0.135 4.505 4.640 -0.000 0.000 0.224 29 D C -0.345 175.971 176.300 0.026 0.000 1.132 29 D CA 0.801 54.819 54.000 0.031 0.000 0.801 29 D CB -0.567 40.247 40.800 0.022 0.000 1.097 29 D HN 0.508 nan 8.370 nan 0.000 0.431 30 K N 0.602 121.024 120.400 0.037 0.000 2.203 30 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 30 K C 0.784 177.406 176.600 0.037 0.000 0.944 30 K CA -0.612 55.690 56.287 0.025 0.000 0.829 30 K CB 2.281 34.788 32.500 0.011 0.000 1.125 30 K HN -0.050 nan 8.250 nan 0.000 0.430 31 K N 0.757 121.174 120.400 0.029 0.000 2.127 31 K HA 0.313 4.633 4.320 -0.000 0.000 0.240 31 K C 0.332 176.958 176.600 0.043 0.000 1.024 31 K CA -0.785 55.522 56.287 0.032 0.000 0.918 31 K CB 0.514 33.029 32.500 0.024 0.000 1.108 31 K HN 0.413 nan 8.250 nan 0.000 0.485 32 M N 0.884 120.508 119.600 0.041 0.000 2.239 32 M HA 0.105 4.585 4.480 -0.000 0.000 0.348 32 M C 0.680 177.011 176.300 0.051 0.000 1.239 32 M CA 1.507 56.835 55.300 0.048 0.000 1.114 32 M CB 0.151 32.775 32.600 0.039 0.000 1.641 32 M HN 0.843 nan 8.290 nan 0.000 0.453 33 G N 2.180 111.019 108.800 0.066 0.000 2.155 33 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 33 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 33 G C -0.007 174.931 174.900 0.063 0.000 0.983 33 G CA 0.163 45.304 45.100 0.068 0.000 0.676 33 G HN 0.706 nan 8.290 nan 0.000 0.528 34 Q N 0.138 119.972 119.800 0.056 0.000 2.471 34 Q HA 0.319 4.659 4.340 -0.000 0.000 0.223 34 Q C 0.453 176.482 176.000 0.048 0.000 1.045 34 Q CA -0.004 55.822 55.803 0.039 0.000 0.956 34 Q CB 0.415 29.165 28.738 0.019 0.000 1.249 34 Q HN 0.426 nan 8.270 nan 0.000 0.549 35 E N 1.091 121.310 120.200 0.032 0.000 2.105 35 E HA 0.200 4.550 4.350 -0.000 0.000 0.285 35 E C -0.712 175.903 176.600 0.025 0.000 1.055 35 E CA -0.283 56.144 56.400 0.044 0.000 0.843 35 E CB 0.774 30.492 29.700 0.030 0.000 1.067 35 E HN 0.195 nan 8.360 nan 0.000 0.398 36 V N 3.080 123.038 119.914 0.073 0.000 2.546 36 V HA 0.072 4.192 4.120 -0.000 0.000 0.284 36 V C 0.482 176.655 176.094 0.132 0.000 1.050 36 V CA -0.477 61.832 62.300 0.016 0.000 0.981 36 V CB 1.454 33.292 31.823 0.025 0.000 0.990 36 V HN 0.488 nan 8.190 nan 0.000 0.474 37 E N 3.246 123.467 120.200 0.034 0.000 2.103 37 E HA 0.400 4.750 4.350 -0.000 0.000 0.254 37 E C 0.697 177.372 176.600 0.126 0.000 0.940 37 E CA -0.197 56.259 56.400 0.093 0.000 0.771 37 E CB 0.763 30.481 29.700 0.030 0.000 1.153 37 E HN 0.744 nan 8.360 nan 0.000 0.428 38 G N 3.941 112.950 108.800 0.348 0.000 3.353 38 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.247 38 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.247 38 G C 0.115 175.154 174.900 0.232 0.000 1.025 38 G CA -0.241 45.061 45.100 0.337 0.000 1.863 38 G HN 0.481 nan 8.290 nan 0.000 0.635 39 D N -0.379 120.101 120.400 0.133 0.000 2.433 39 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 39 D C 1.268 177.606 176.300 0.064 0.000 1.114 39 D CA 0.271 54.339 54.000 0.113 0.000 0.837 39 D CB 0.771 41.627 40.800 0.093 0.000 0.984 39 D HN 0.157 nan 8.370 nan 0.000 0.505 40 T N 0.805 115.376 114.554 0.030 0.000 3.366 40 T HA 0.238 4.588 4.350 -0.000 0.000 0.249 40 T C 0.904 175.603 174.700 -0.001 0.000 1.028 40 T CA 0.227 62.334 62.100 0.012 0.000 0.938 40 T CB 0.015 68.882 68.868 -0.001 0.000 1.046 40 T HN 0.053 nan 8.240 nan 0.000 0.587 41 L N 0.269 121.511 121.223 0.032 0.000 2.613 41 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 41 L C 1.703 178.679 176.870 0.178 0.000 1.453 41 L CA -0.644 54.244 54.840 0.081 0.000 0.725 41 L CB 0.464 42.496 42.059 -0.045 0.000 1.013 41 L HN 0.251 nan 8.230 nan 0.000 0.520 42 G N -0.599 108.259 108.800 0.096 0.000 2.549 42 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.222 42 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.222 42 G C 0.759 175.691 174.900 0.053 0.000 1.100 42 G CA 0.705 45.849 45.100 0.072 0.000 0.739 42 G HN 0.415 nan 8.290 nan 0.000 0.577 43 D N 0.979 121.419 120.400 0.067 0.000 1.409 43 D HA -0.076 4.564 4.640 -0.000 0.000 0.332 43 D C 2.146 178.360 176.300 -0.143 0.000 1.243 43 D CA 0.941 54.931 54.000 -0.017 0.000 1.026 43 D CB -0.332 40.470 40.800 0.004 0.000 1.894 43 D HN 0.414 nan 8.370 nan 0.000 0.621 44 E N -0.440 119.523 120.200 -0.396 0.000 2.347 44 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 44 E C 0.252 176.354 176.600 -0.830 0.000 1.008 44 E CA 0.368 56.372 56.400 -0.660 0.000 0.852 44 E CB -0.165 28.991 29.700 -0.907 0.000 0.783 44 E HN 0.261 nan 8.360 nan 0.000 0.505 45 F N 1.767 121.555 119.950 -0.270 0.000 2.441 45 F HA 0.302 4.829 4.527 -0.000 0.000 0.337 45 F C -0.032 175.689 175.800 -0.131 0.000 1.182 45 F CA -0.769 56.963 58.000 -0.446 0.000 1.279 45 F CB 0.232 39.047 39.000 -0.309 0.000 1.614 45 F HN -0.375 nan 8.300 nan 0.000 0.574 46 K N 1.619 122.058 120.400 0.065 0.000 2.250 46 K HA 0.492 4.812 4.320 -0.000 0.000 0.280 46 K C 0.603 177.356 176.600 0.255 0.000 1.098 46 K CA -0.380 55.991 56.287 0.140 0.000 0.916 46 K CB 0.870 33.413 32.500 0.073 0.000 1.209 46 K HN 0.734 nan 8.250 nan 0.000 0.461 47 G N 2.715 111.671 108.800 0.259 0.000 2.623 47 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.281 47 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.281 47 G C -1.157 173.930 174.900 0.312 0.000 1.087 47 G CA -0.521 44.713 45.100 0.223 0.000 1.244 47 G HN 0.433 nan 8.290 nan 0.000 0.544 48 Y N -1.287 119.037 120.300 0.040 0.000 2.576 48 Y HA 0.700 5.250 4.550 -0.000 0.000 0.346 48 Y C 0.244 176.062 175.900 -0.137 0.000 1.018 48 Y CA -1.316 56.725 58.100 -0.099 0.000 1.050 48 Y CB 2.588 40.985 38.460 -0.106 0.000 1.280 48 Y HN 0.362 nan 8.280 nan 0.000 0.474 49 V N 3.897 123.668 119.914 -0.239 0.000 2.525 49 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 49 V C -1.082 174.861 176.094 -0.251 0.000 1.034 49 V CA -0.932 61.300 62.300 -0.114 0.000 0.863 49 V CB 0.935 32.723 31.823 -0.060 0.000 0.999 49 V HN 0.509 nan 8.190 nan 0.000 0.423 50 F N 2.141 122.154 119.950 0.104 0.000 2.613 50 F HA 0.689 5.216 4.527 -0.000 0.000 0.342 50 F C 0.281 176.137 175.800 0.094 0.000 1.066 50 F CA -1.147 56.930 58.000 0.128 0.000 1.002 50 F CB 1.484 40.586 39.000 0.170 0.000 1.319 50 F HN 0.157 nan 8.300 nan 0.000 0.495 51 K N 1.187 121.788 120.400 0.335 0.000 2.397 51 K HA 0.506 4.826 4.320 -0.000 0.000 0.253 51 K C -1.079 175.652 176.600 0.220 0.000 0.932 51 K CA -0.553 55.858 56.287 0.207 0.000 0.795 51 K CB 1.733 34.320 32.500 0.145 0.000 1.159 51 K HN 0.516 nan 8.250 nan 0.000 0.424 52 I N 4.019 124.696 120.570 0.177 0.000 2.460 52 I HA -0.053 4.117 4.170 -0.000 0.000 0.297 52 I C 1.444 177.634 176.117 0.122 0.000 1.139 52 I CA 0.019 61.423 61.300 0.175 0.000 1.340 52 I CB 0.554 38.651 38.000 0.161 0.000 1.444 52 I HN 0.772 nan 8.210 nan 0.000 0.557 53 A N 5.450 128.345 122.820 0.124 0.000 1.902 53 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 53 A C 1.221 178.841 177.584 0.059 0.000 1.181 53 A CA 1.498 53.591 52.037 0.092 0.000 0.623 53 A CB -0.233 18.828 19.000 0.102 0.000 0.818 53 A HN 0.796 nan 8.150 nan 0.000 0.443 54 G N -3.986 104.838 108.800 0.041 0.000 2.451 54 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 54 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 54 G C -0.558 174.336 174.900 -0.010 0.000 1.427 54 G CA -0.017 45.094 45.100 0.020 0.000 0.792 54 G HN 0.960 nan 8.290 nan 0.000 0.498 55 G N -0.648 108.146 108.800 -0.011 0.000 2.533 55 G HA2 0.656 4.616 3.960 -0.000 0.000 0.304 55 G HA3 0.656 4.616 3.960 -0.000 0.000 0.304 55 G C -1.375 173.515 174.900 -0.018 0.000 1.263 55 G CA -0.623 44.459 45.100 -0.031 0.000 0.964 55 G HN 0.543 nan 8.290 nan 0.000 0.479 56 N N 0.500 119.179 118.700 -0.035 0.000 2.425 56 N HA 0.194 4.934 4.740 -0.000 0.000 0.289 56 N C -1.558 173.939 175.510 -0.021 0.000 1.074 56 N CA -0.506 52.541 53.050 -0.006 0.000 0.905 56 N CB 3.150 41.625 38.487 -0.020 0.000 1.586 56 N HN 0.547 nan 8.380 nan 0.000 0.490 57 D N 0.631 121.043 120.400 0.019 0.000 2.411 57 D HA 0.049 4.689 4.640 -0.000 0.000 0.251 57 D C 0.915 177.168 176.300 -0.078 0.000 1.201 57 D CA -0.185 53.794 54.000 -0.034 0.000 0.996 57 D CB 1.332 42.111 40.800 -0.033 0.000 1.101 57 D HN 0.285 nan 8.370 nan 0.000 0.504 58 K N 0.785 121.119 120.400 -0.111 0.000 2.574 58 K HA -0.096 4.224 4.320 -0.000 0.000 0.193 58 K C -0.379 176.136 176.600 -0.141 0.000 1.035 58 K CA 0.902 57.123 56.287 -0.110 0.000 0.982 58 K CB 0.067 32.504 32.500 -0.105 0.000 0.795 58 K HN 0.336 nan 8.250 nan 0.000 0.491 59 D N -0.312 119.963 120.400 -0.208 0.000 2.650 59 D HA 0.125 4.765 4.640 -0.000 0.000 0.265 59 D C 0.428 176.644 176.300 -0.139 0.000 1.339 59 D CA 0.312 54.136 54.000 -0.293 0.000 0.816 59 D CB 0.690 41.123 40.800 -0.612 0.000 1.091 59 D HN 0.305 nan 8.370 nan 0.000 0.483 60 G N 1.143 109.953 108.800 0.016 0.000 2.166 60 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 60 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 60 G C 0.051 175.161 174.900 0.349 0.000 0.986 60 G CA -0.252 44.939 45.100 0.151 0.000 0.683 60 G HN 0.233 nan 8.290 nan 0.000 0.527 61 F N 2.749 122.681 119.950 -0.030 0.000 2.438 61 F HA 0.374 4.901 4.527 -0.000 0.000 0.360 61 F C -0.840 174.941 175.800 -0.031 0.000 1.118 61 F CA -3.123 54.860 58.000 -0.029 0.000 1.164 61 F CB 0.707 39.689 39.000 -0.029 0.000 1.131 61 F HN -0.016 nan 8.300 nan 0.000 0.527 62 P HA 0.159 nan 4.420 nan 0.000 0.274 62 P C -0.367 176.946 177.300 0.021 0.000 1.256 62 P CA -0.290 62.830 63.100 0.034 0.000 0.795 62 P CB 1.193 32.895 31.700 0.002 0.000 1.038 63 M N 0.340 119.947 119.600 0.013 0.000 2.471 63 M HA 0.335 4.815 4.480 -0.000 0.000 0.309 63 M C 0.619 176.921 176.300 0.004 0.000 1.186 63 M CA -0.353 54.954 55.300 0.010 0.000 1.008 63 M CB 1.067 33.675 32.600 0.013 0.000 1.551 63 M HN 0.069 nan 8.290 nan 0.000 0.477 64 K N 2.473 122.874 120.400 0.002 0.000 2.579 64 K HA 0.235 4.555 4.320 -0.000 0.000 0.225 64 K C -1.063 175.546 176.600 0.016 0.000 0.992 64 K CA -0.566 55.723 56.287 0.004 0.000 1.018 64 K CB 1.413 33.900 32.500 -0.022 0.000 1.249 64 K HN 0.580 nan 8.250 nan 0.000 0.489 65 Q N 0.573 120.389 119.800 0.026 0.000 2.431 65 Q HA 0.014 4.354 4.340 -0.000 0.000 0.349 65 Q C 1.048 177.065 176.000 0.028 0.000 1.119 65 Q CA 2.376 58.196 55.803 0.029 0.000 1.065 65 Q CB 0.168 28.926 28.738 0.033 0.000 1.149 65 Q HN 0.876 nan 8.270 nan 0.000 0.403 66 G N 2.125 110.939 108.800 0.023 0.000 2.956 66 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.210 66 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.210 66 G C 0.183 175.090 174.900 0.013 0.000 1.316 66 G CA -0.140 44.973 45.100 0.021 0.000 0.819 66 G HN 1.258 nan 8.290 nan 0.000 0.544 67 V N 4.331 124.248 119.914 0.005 0.000 2.032 67 V HA 0.376 4.496 4.120 -0.000 0.000 0.233 67 V C 1.114 177.209 176.094 0.001 0.000 1.578 67 V CA 0.632 62.929 62.300 -0.005 0.000 1.560 67 V CB -0.941 30.869 31.823 -0.020 0.000 1.556 67 V HN 0.392 nan 8.190 nan 0.000 0.496 68 M N 5.174 124.777 119.600 0.005 0.000 2.760 68 M HA 0.240 4.720 4.480 -0.000 0.000 0.314 68 M C -0.818 175.485 176.300 0.006 0.000 1.582 68 M CA 0.599 55.904 55.300 0.008 0.000 1.484 68 M CB 0.003 32.609 32.600 0.009 0.000 1.621 68 M HN 0.334 nan 8.290 nan 0.000 0.470 69 V N 2.974 122.892 119.914 0.006 0.000 2.775 69 V HA 0.190 4.310 4.120 -0.000 0.000 0.295 69 V C -0.063 176.036 176.094 0.009 0.000 1.226 69 V CA -0.829 61.475 62.300 0.006 0.000 0.934 69 V CB 2.203 34.028 31.823 0.002 0.000 1.056 69 V HN 0.745 nan 8.190 nan 0.000 0.436 70 R N 2.994 123.500 120.500 0.010 0.000 4.113 70 R HA 0.496 4.836 4.340 -0.000 0.000 0.179 70 R C 0.389 176.695 176.300 0.010 0.000 1.781 70 R CA 0.923 57.029 56.100 0.011 0.000 1.402 70 R CB -0.363 29.944 30.300 0.010 0.000 1.375 70 R HN 1.026 nan 8.270 nan 0.000 0.786 71 G N 0.986 109.794 108.800 0.014 0.000 2.340 71 G HA2 0.160 4.120 3.960 -0.000 0.000 0.299 71 G HA3 0.160 4.120 3.960 -0.000 0.000 0.299 71 G C -1.543 173.376 174.900 0.031 0.000 1.291 71 G CA -1.049 44.061 45.100 0.018 0.000 0.841 71 G HN 0.336 nan 8.290 nan 0.000 0.500 72 R N -0.597 119.931 120.500 0.046 0.000 2.312 72 R HA 0.675 5.015 4.340 -0.000 0.000 0.311 72 R C -0.601 175.722 176.300 0.039 0.000 1.004 72 R CA -0.552 55.591 56.100 0.072 0.000 0.902 72 R CB 1.967 32.353 30.300 0.142 0.000 1.073 72 R HN 0.319 nan 8.270 nan 0.000 0.457 73 V N 2.479 122.401 119.914 0.015 0.000 2.960 73 V HA 0.492 4.612 4.120 -0.000 0.000 0.315 73 V C -0.105 175.971 176.094 -0.030 0.000 1.087 73 V CA -1.051 61.244 62.300 -0.009 0.000 0.982 73 V CB 2.276 34.085 31.823 -0.023 0.000 1.039 73 V HN 0.652 nan 8.190 nan 0.000 0.437 74 R N 1.880 122.358 120.500 -0.037 0.000 2.343 74 R HA 0.790 5.130 4.340 -0.000 0.000 0.320 74 R C -1.490 174.763 176.300 -0.079 0.000 0.956 74 R CA -0.388 55.677 56.100 -0.058 0.000 0.836 74 R CB 1.180 31.459 30.300 -0.034 0.000 1.151 74 R HN 0.612 nan 8.270 nan 0.000 0.450 75 L N 3.484 124.636 121.223 -0.118 0.000 2.303 75 L HA 0.564 4.904 4.340 -0.000 0.000 0.256 75 L C -0.702 176.065 176.870 -0.172 0.000 1.034 75 L CA -1.213 53.541 54.840 -0.143 0.000 0.832 75 L CB 1.950 43.897 42.059 -0.188 0.000 1.403 75 L HN 0.398 nan 8.230 nan 0.000 0.419 76 L N 2.560 123.678 121.223 -0.176 0.000 2.264 76 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 76 L C -0.679 176.009 176.870 -0.303 0.000 1.044 76 L CA -0.394 54.332 54.840 -0.190 0.000 0.807 76 L CB 1.167 43.154 42.059 -0.120 0.000 1.192 76 L HN 0.305 nan 8.230 nan 0.000 0.425 77 L N 2.521 123.466 121.223 -0.463 0.000 2.307 77 L HA 0.479 4.819 4.340 -0.000 0.000 0.282 77 L C 0.275 176.566 176.870 -0.965 0.000 1.051 77 L CA -0.079 54.318 54.840 -0.738 0.000 0.804 77 L CB 1.771 43.275 42.059 -0.926 0.000 1.197 77 L HN 0.580 nan 8.230 nan 0.000 0.431 78 S N 1.374 116.810 115.700 -0.440 0.000 2.689 78 S HA 0.354 4.824 4.470 -0.000 0.000 0.306 78 S C -0.344 174.275 174.600 0.032 0.000 1.104 78 S CA -0.732 57.334 58.200 -0.224 0.000 0.973 78 S CB 1.424 64.610 63.200 -0.023 0.000 1.121 78 S HN 0.618 nan 8.310 nan 0.000 0.523 79 E N 0.030 120.446 120.200 0.360 0.000 2.437 79 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 79 E C 0.965 177.645 176.600 0.133 0.000 1.030 79 E CA 1.034 57.681 56.400 0.412 0.000 0.934 79 E CB 0.247 30.089 29.700 0.237 0.000 0.943 79 E HN 1.013 nan 8.360 nan 0.000 0.444 80 G N 1.745 110.617 108.800 0.121 0.000 2.179 80 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 80 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 80 G C 0.028 174.887 174.900 -0.069 0.000 0.990 80 G CA -0.288 44.796 45.100 -0.027 0.000 0.646 80 G HN 0.584 nan 8.290 nan 0.000 0.517 81 H N 0.863 120.021 119.070 0.146 0.000 2.544 81 H HA 0.703 5.259 4.556 -0.000 0.000 0.342 81 H C 0.722 176.127 175.328 0.130 0.000 1.185 81 H CA 0.388 56.495 56.048 0.098 0.000 1.264 81 H CB 1.615 31.388 29.762 0.019 0.000 1.607 81 H HN 0.428 nan 8.280 nan 0.000 0.550 82 S N -0.928 114.912 115.700 0.234 0.000 2.654 82 S HA 0.269 4.739 4.470 -0.000 0.000 0.283 82 S C 0.507 175.168 174.600 0.102 0.000 1.180 82 S CA -0.276 58.001 58.200 0.127 0.000 1.021 82 S CB 0.823 64.070 63.200 0.077 0.000 1.018 82 S HN 0.843 nan 8.310 nan 0.000 0.532 83 C N -0.428 118.903 119.300 0.053 0.000 4.392 83 C HA -0.138 4.322 4.460 -0.000 0.000 0.280 83 C C -0.240 174.792 174.990 0.071 0.000 1.381 83 C CA 0.524 59.547 59.018 0.009 0.000 1.871 83 C CB -3.216 24.496 27.740 -0.046 0.000 1.323 83 C HN 0.893 nan 8.230 nan 0.000 0.772 84 F N 0.824 120.728 119.950 -0.078 0.000 2.585 84 F HA 0.604 5.131 4.527 -0.000 0.000 0.319 84 F C -0.047 175.701 175.800 -0.086 0.000 1.165 84 F CA -0.252 57.686 58.000 -0.103 0.000 0.949 84 F CB 1.287 40.252 39.000 -0.057 0.000 1.218 84 F HN 0.051 nan 8.300 nan 0.000 0.453 85 T N 3.879 117.956 114.554 -0.794 0.000 2.945 85 T HA 0.553 4.903 4.350 -0.000 0.000 0.286 85 T C 0.090 174.189 174.700 -1.001 0.000 1.025 85 T CA -0.511 61.187 62.100 -0.670 0.000 1.039 85 T CB 1.713 70.371 68.868 -0.350 0.000 1.068 85 T HN 0.593 nan 8.240 nan 0.000 0.497 86 S N 1.069 116.474 115.700 -0.493 0.000 2.307 86 S HA 0.684 5.154 4.470 -0.000 0.000 0.252 86 S C -0.117 174.612 174.600 0.215 0.000 1.204 86 S CA -0.715 57.369 58.200 -0.194 0.000 1.018 86 S CB 0.051 63.211 63.200 -0.067 0.000 1.077 86 S HN 0.591 nan 8.310 nan 0.000 0.454 87 R N 1.275 121.898 120.500 0.205 0.000 1.950 87 R HA -0.048 4.292 4.340 -0.000 0.000 0.375 87 R C -1.322 174.949 176.300 -0.048 0.000 0.996 87 R CA 0.249 56.416 56.100 0.112 0.000 0.562 87 R CB -1.675 28.733 30.300 0.179 0.000 1.867 87 R HN 0.849 nan 8.270 nan 0.000 0.438 88 R N 1.367 121.851 120.500 -0.026 0.000 1.527 88 R HA -0.131 4.209 4.340 -0.000 0.000 0.409 88 R C -0.580 175.729 176.300 0.015 0.000 1.220 88 R CA 0.904 56.970 56.100 -0.055 0.000 0.785 88 R CB -1.075 29.126 30.300 -0.164 0.000 2.676 88 R HN 0.866 nan 8.270 nan 0.000 0.498 89 S N 3.149 118.876 115.700 0.045 0.000 2.711 89 S HA 0.246 4.716 4.470 -0.000 0.000 0.320 89 S C 1.402 176.068 174.600 0.109 0.000 1.240 89 S CA 0.725 58.977 58.200 0.087 0.000 1.034 89 S CB 1.209 64.443 63.200 0.056 0.000 0.741 89 S HN 2.090 nan 8.310 nan 0.000 0.496 90 G N 1.827 110.733 108.800 0.176 0.000 2.137 90 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.237 90 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.237 90 G C -0.027 175.039 174.900 0.277 0.000 1.002 90 G CA 0.122 45.328 45.100 0.177 0.000 0.702 90 G HN 0.977 nan 8.290 nan 0.000 0.515 91 F N 2.834 122.907 119.950 0.206 0.000 2.706 91 F HA 0.122 4.649 4.527 -0.000 0.000 0.295 91 F C 1.681 177.657 175.800 0.293 0.000 1.228 91 F CA -0.374 57.766 58.000 0.234 0.000 1.474 91 F CB -0.551 38.577 39.000 0.213 0.000 1.120 91 F HN 0.371 nan 8.300 nan 0.000 0.605 92 R N 1.508 122.235 120.500 0.379 0.000 2.652 92 R HA -0.110 4.230 4.340 -0.000 0.000 0.266 92 R C 0.053 176.420 176.300 0.112 0.000 0.866 92 R CA 0.685 56.838 56.100 0.088 0.000 1.107 92 R CB -0.134 30.194 30.300 0.045 0.000 0.884 92 R HN 0.127 nan 8.270 nan 0.000 0.421 93 K N 1.922 122.284 120.400 -0.064 0.000 2.502 93 K HA 0.272 4.592 4.320 -0.000 0.000 0.257 93 K C -1.193 175.350 176.600 -0.094 0.000 0.938 93 K CA -0.979 55.295 56.287 -0.022 0.000 0.819 93 K CB 1.672 34.169 32.500 -0.005 0.000 1.333 93 K HN 0.371 nan 8.250 nan 0.000 0.434 94 R N 2.545 123.014 120.500 -0.051 0.000 2.419 94 R HA 0.269 4.609 4.340 -0.000 0.000 0.305 94 R C -0.996 175.257 176.300 -0.079 0.000 1.242 94 R CA -0.362 55.696 56.100 -0.069 0.000 1.105 94 R CB 0.041 30.319 30.300 -0.037 0.000 1.116 94 R HN 0.453 nan 8.270 nan 0.000 0.523 95 K N 1.235 121.563 120.400 -0.120 0.000 2.156 95 K HA 0.404 4.724 4.320 -0.000 0.000 0.254 95 K C -1.035 175.463 176.600 -0.169 0.000 0.950 95 K CA -0.611 55.594 56.287 -0.138 0.000 0.849 95 K CB 1.470 33.889 32.500 -0.134 0.000 1.100 95 K HN 0.458 nan 8.250 nan 0.000 0.434 96 S N 1.511 117.080 115.700 -0.219 0.000 2.475 96 S HA 0.783 5.253 4.470 -0.000 0.000 0.298 96 S C -0.621 173.738 174.600 -0.401 0.000 1.119 96 S CA -0.716 57.352 58.200 -0.219 0.000 1.085 96 S CB 1.308 64.448 63.200 -0.099 0.000 1.028 96 S HN 0.257 nan 8.310 nan 0.000 0.489 97 V N 1.768 121.540 119.914 -0.238 0.000 3.078 97 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 97 V C -0.341 175.735 176.094 -0.029 0.000 1.138 97 V CA -1.125 61.047 62.300 -0.215 0.000 1.007 97 V CB 2.324 34.043 31.823 -0.173 0.000 1.045 97 V HN 0.996 nan 8.190 nan 0.000 0.432 98 R N 1.759 122.284 120.500 0.042 0.000 2.340 98 R HA 0.547 4.887 4.340 -0.000 0.000 0.300 98 R C 0.546 176.865 176.300 0.032 0.000 1.069 98 R CA 0.550 56.701 56.100 0.086 0.000 0.984 98 R CB 0.587 30.961 30.300 0.123 0.000 1.003 98 R HN 1.000 nan 8.270 nan 0.000 0.459 99 G N 1.954 110.771 108.800 0.028 0.000 2.939 99 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 99 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 99 G C 0.797 175.705 174.900 0.013 0.000 1.259 99 G CA 0.115 45.223 45.100 0.014 0.000 0.928 99 G HN 0.897 nan 8.290 nan 0.000 0.615 100 C N -0.769 118.539 119.300 0.012 0.000 2.527 100 C HA 0.342 4.802 4.460 -0.000 0.000 0.280 100 C C 1.068 176.071 174.990 0.021 0.000 1.353 100 C CA -0.603 58.425 59.018 0.017 0.000 1.749 100 C CB -1.020 26.729 27.740 0.016 0.000 2.088 100 C HN 0.422 nan 8.230 nan 0.000 0.508 101 I N 3.039 123.621 120.570 0.019 0.000 2.496 101 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 101 I C 0.298 176.429 176.117 0.024 0.000 1.080 101 I CA 0.227 61.540 61.300 0.023 0.000 1.404 101 I CB 0.798 38.809 38.000 0.018 0.000 1.403 101 I HN -0.035 nan 8.210 nan 0.000 0.539 102 V N 5.969 125.904 119.914 0.035 0.000 2.614 102 V HA 0.620 4.740 4.120 -0.000 0.000 0.291 102 V C 0.788 176.899 176.094 0.027 0.000 1.049 102 V CA -0.258 62.062 62.300 0.034 0.000 1.038 102 V CB 0.935 32.802 31.823 0.074 0.000 0.980 102 V HN 0.998 nan 8.190 nan 0.000 0.481 103 G N 3.735 112.540 108.800 0.007 0.000 2.680 103 G HA2 0.612 4.572 3.960 -0.000 0.000 0.290 103 G HA3 0.612 4.572 3.960 -0.000 0.000 0.290 103 G C -2.123 172.769 174.900 -0.014 0.000 1.355 103 G CA -0.985 44.117 45.100 0.003 0.000 0.903 103 G HN 0.455 nan 8.290 nan 0.000 0.474 104 P HA -0.050 nan 4.420 nan 0.000 0.225 104 P C 0.659 177.935 177.300 -0.039 0.000 1.148 104 P CA 1.058 64.145 63.100 -0.022 0.000 0.779 104 P CB 0.192 31.885 31.700 -0.011 0.000 0.780 105 D N -1.547 118.830 120.400 -0.037 0.000 2.348 105 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 105 D C 0.825 177.087 176.300 -0.062 0.000 0.970 105 D CA 0.347 54.319 54.000 -0.047 0.000 0.889 105 D CB -0.371 40.405 40.800 -0.039 0.000 0.912 105 D HN 0.142 nan 8.370 nan 0.000 0.524 106 M N 1.189 120.748 119.600 -0.070 0.000 2.219 106 M HA 0.106 4.586 4.480 -0.000 0.000 0.353 106 M C 1.324 177.547 176.300 -0.127 0.000 1.304 106 M CA 0.099 55.340 55.300 -0.097 0.000 1.115 106 M CB 1.872 34.401 32.600 -0.119 0.000 1.664 106 M HN -0.066 nan 8.290 nan 0.000 0.459 107 R N 3.222 123.646 120.500 -0.126 0.000 2.103 107 R HA 0.235 4.575 4.340 -0.000 0.000 0.212 107 R C -0.502 175.686 176.300 -0.186 0.000 1.107 107 R CA 1.065 57.087 56.100 -0.130 0.000 1.025 107 R CB 0.362 30.605 30.300 -0.095 0.000 0.929 107 R HN 0.480 nan 8.270 nan 0.000 0.456 108 V N 2.162 121.959 119.914 -0.195 0.000 2.577 108 V HA 0.426 4.546 4.120 -0.000 0.000 0.303 108 V C -0.887 175.021 176.094 -0.310 0.000 1.042 108 V CA -0.782 61.365 62.300 -0.256 0.000 0.872 108 V CB 1.989 33.724 31.823 -0.147 0.000 0.998 108 V HN 0.113 nan 8.190 nan 0.000 0.423 109 L N 4.245 125.147 121.223 -0.536 0.000 2.333 109 L HA 0.776 5.116 4.340 -0.000 0.000 0.280 109 L C 0.408 177.082 176.870 -0.327 0.000 1.004 109 L CA -0.507 54.054 54.840 -0.465 0.000 0.820 109 L CB 1.900 43.551 42.059 -0.681 0.000 1.247 109 L HN 0.760 nan 8.230 nan 0.000 0.416 110 A N 5.330 128.083 122.820 -0.113 0.000 2.302 110 A HA 0.826 5.146 4.320 -0.000 0.000 0.285 110 A C -0.611 177.027 177.584 0.091 0.000 1.105 110 A CA -0.300 51.742 52.037 0.007 0.000 0.816 110 A CB 0.771 19.790 19.000 0.032 0.000 1.067 110 A HN 0.686 nan 8.150 nan 0.000 0.489 111 L N 0.457 121.787 121.223 0.178 0.000 2.393 111 L HA 0.511 4.851 4.340 -0.000 0.000 0.260 111 L C -0.349 176.715 176.870 0.323 0.000 1.002 111 L CA -0.484 54.525 54.840 0.281 0.000 0.818 111 L CB 2.290 44.539 42.059 0.317 0.000 1.369 111 L HN 0.845 nan 8.230 nan 0.000 0.412 112 Q N 2.089 122.095 119.800 0.344 0.000 2.341 112 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 112 Q C -1.059 175.114 176.000 0.289 0.000 1.013 112 Q CA -0.580 55.388 55.803 0.275 0.000 0.798 112 Q CB 1.810 30.654 28.738 0.178 0.000 1.253 112 Q HN 0.529 nan 8.270 nan 0.000 0.457 113 I N 5.017 125.753 120.570 0.277 0.000 2.483 113 I HA -0.043 4.127 4.170 -0.000 0.000 0.291 113 I C 0.893 177.063 176.117 0.089 0.000 1.112 113 I CA -0.156 61.216 61.300 0.119 0.000 1.350 113 I CB 0.631 38.759 38.000 0.213 0.000 1.419 113 I HN 0.592 nan 8.210 nan 0.000 0.523 114 V N 5.962 125.856 119.914 -0.034 0.000 2.278 114 V HA -0.030 4.090 4.120 -0.000 0.000 0.238 114 V C 0.680 176.737 176.094 -0.061 0.000 1.039 114 V CA 1.067 63.356 62.300 -0.019 0.000 1.017 114 V CB -0.385 31.426 31.823 -0.020 0.000 0.657 114 V HN 0.640 nan 8.190 nan 0.000 0.462 115 K N 1.693 121.995 120.400 -0.163 0.000 2.535 115 K HA 0.377 4.697 4.320 -0.000 0.000 0.253 115 K C -0.567 175.763 176.600 -0.451 0.000 0.953 115 K CA -0.400 55.760 56.287 -0.211 0.000 0.863 115 K CB 1.526 33.941 32.500 -0.142 0.000 1.111 115 K HN 0.433 nan 8.250 nan 0.000 0.431 116 K N 0.691 120.737 120.400 -0.591 0.000 2.168 116 K HA 0.484 4.804 4.320 -0.000 0.000 0.258 116 K C 0.174 176.277 176.600 -0.829 0.000 1.010 116 K CA -0.748 54.785 56.287 -1.255 0.000 0.929 116 K CB 0.921 32.848 32.500 -0.954 0.000 0.998 116 K HN 0.505 nan 8.250 nan 0.000 0.479 117 G N 0.258 108.536 108.800 -0.870 0.000 2.702 117 G HA2 0.248 4.208 3.960 -0.000 0.000 0.254 117 G HA3 0.248 4.208 3.960 -0.000 0.000 0.254 117 G C 0.816 175.704 174.900 -0.020 0.000 1.380 117 G CA -0.785 44.218 45.100 -0.162 0.000 1.042 117 G HN 0.366 nan 8.290 nan 0.000 0.557 118 V N 1.170 121.109 119.914 0.041 0.000 2.332 118 V HA -0.050 4.070 4.120 -0.000 0.000 0.248 118 V C 2.257 178.388 176.094 0.063 0.000 1.055 118 V CA 1.637 63.956 62.300 0.033 0.000 1.038 118 V CB -1.441 30.399 31.823 0.029 0.000 0.651 118 V HN 0.831 nan 8.190 nan 0.000 0.450 119 A N 0.715 123.614 122.820 0.132 0.000 2.521 119 A HA 0.191 4.511 4.320 -0.000 0.000 0.237 119 A C 0.361 178.010 177.584 0.108 0.000 1.087 119 A CA 0.387 52.481 52.037 0.096 0.000 0.777 119 A CB 0.023 19.055 19.000 0.053 0.000 1.035 119 A HN 0.460 nan 8.150 nan 0.000 0.510 120 E N 0.179 120.382 120.200 0.005 0.000 2.260 120 E HA 0.475 4.825 4.350 -0.000 0.000 0.266 120 E C -1.543 175.016 176.600 -0.069 0.000 0.887 120 E CA -0.383 56.014 56.400 -0.004 0.000 0.777 120 E CB 1.584 31.273 29.700 -0.019 0.000 1.205 120 E HN 0.427 nan 8.360 nan 0.000 0.414 121 I N 3.531 124.068 120.570 -0.056 0.000 2.392 121 I HA 0.064 4.234 4.170 -0.000 0.000 0.295 121 I C 1.668 177.758 176.117 -0.045 0.000 0.985 121 I CA -0.317 60.925 61.300 -0.096 0.000 1.221 121 I CB 1.037 38.984 38.000 -0.088 0.000 1.366 121 I HN 0.401 nan 8.210 nan 0.000 0.467 122 D N 4.595 124.969 120.400 -0.043 0.000 2.078 122 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 122 D C 1.864 178.167 176.300 0.006 0.000 0.990 122 D CA 1.646 55.635 54.000 -0.018 0.000 0.827 122 D CB -0.703 40.086 40.800 -0.018 0.000 0.975 122 D HN 0.658 nan 8.370 nan 0.000 0.451 123 G N 0.673 109.484 108.800 0.017 0.000 2.485 123 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.221 123 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.221 123 G C 1.959 176.895 174.900 0.061 0.000 1.115 123 G CA 0.985 46.111 45.100 0.043 0.000 0.751 123 G HN 0.324 nan 8.290 nan 0.000 0.567 124 L N -0.324 120.927 121.223 0.045 0.000 2.116 124 L HA 0.063 4.403 4.340 -0.000 0.000 0.200 124 L C 2.938 179.818 176.870 0.017 0.000 1.084 124 L CA 1.374 56.237 54.840 0.038 0.000 0.766 124 L CB -0.831 41.208 42.059 -0.033 0.000 0.930 124 L HN 0.020 nan 8.230 nan 0.000 0.453 125 T N -1.318 113.216 114.554 -0.033 0.000 3.072 125 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 125 T C 1.702 176.419 174.700 0.029 0.000 1.127 125 T CA 1.136 63.228 62.100 -0.014 0.000 1.107 125 T CB -0.171 68.673 68.868 -0.040 0.000 0.910 125 T HN 0.253 nan 8.240 nan 0.000 0.513 126 T N 1.742 116.314 114.554 0.030 0.000 3.085 126 T HA 0.108 4.458 4.350 -0.000 0.000 0.263 126 T C 0.882 175.610 174.700 0.047 0.000 1.127 126 T CA 0.195 62.314 62.100 0.032 0.000 1.103 126 T CB -0.085 68.798 68.868 0.025 0.000 0.921 126 T HN 0.167 nan 8.240 nan 0.000 0.510 127 V N 1.773 121.729 119.914 0.070 0.000 2.732 127 V HA 0.388 4.508 4.120 -0.000 0.000 0.297 127 V C 0.364 176.502 176.094 0.072 0.000 1.060 127 V CA -0.167 62.178 62.300 0.075 0.000 1.038 127 V CB 1.453 33.336 31.823 0.099 0.000 1.003 127 V HN 0.152 nan 8.190 nan 0.000 0.481 128 T N 4.812 119.398 114.554 0.054 0.000 3.305 128 T HA 0.343 4.693 4.350 -0.000 0.000 0.309 128 T C -0.596 174.125 174.700 0.034 0.000 0.889 128 T CA -0.365 61.761 62.100 0.042 0.000 1.386 128 T CB 0.047 68.935 68.868 0.033 0.000 0.929 128 T HN 0.352 nan 8.240 nan 0.000 0.538 129 L N 4.225 125.468 121.223 0.034 0.000 2.319 129 L HA 0.368 4.708 4.340 -0.000 0.000 0.280 129 L C -1.160 175.723 176.870 0.021 0.000 1.099 129 L CA -1.574 53.283 54.840 0.028 0.000 0.828 129 L CB 0.519 42.595 42.059 0.028 0.000 1.150 129 L HN 0.320 nan 8.230 nan 0.000 0.442 130 P HA 0.112 nan 4.420 nan 0.000 0.212 130 P C -0.573 176.740 177.300 0.022 0.000 1.816 130 P CA -0.717 62.395 63.100 0.020 0.000 0.944 130 P CB -0.224 31.491 31.700 0.024 0.000 1.896 131 R N 0.212 120.723 120.500 0.018 0.000 2.669 131 R HA -0.142 4.198 4.340 -0.000 0.000 0.283 131 R C 1.058 177.372 176.300 0.024 0.000 0.851 131 R CA 0.111 56.222 56.100 0.019 0.000 1.126 131 R CB -0.021 30.286 30.300 0.012 0.000 0.883 131 R HN -0.001 nan 8.270 nan 0.000 0.418 132 K N 4.000 124.418 120.400 0.030 0.000 2.116 132 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 132 K C 0.317 176.939 176.600 0.037 0.000 1.052 132 K CA 1.082 57.392 56.287 0.038 0.000 0.952 132 K CB 0.309 32.838 32.500 0.048 0.000 0.729 132 K HN 0.671 nan 8.250 nan 0.000 0.446 133 L N 2.006 123.249 121.223 0.033 0.000 2.363 133 L HA 0.310 4.650 4.340 -0.000 0.000 0.286 133 L C 0.635 177.526 176.870 0.035 0.000 1.106 133 L CA -0.719 54.141 54.840 0.033 0.000 0.859 133 L CB 0.721 42.797 42.059 0.028 0.000 1.223 133 L HN 0.174 nan 8.230 nan 0.000 0.446 134 G N 3.828 112.654 108.800 0.043 0.000 2.476 134 G HA2 0.442 4.402 3.960 -0.000 0.000 0.269 134 G HA3 0.442 4.402 3.960 -0.000 0.000 0.269 134 G C -2.159 172.774 174.900 0.056 0.000 1.195 134 G CA -0.953 44.184 45.100 0.061 0.000 0.843 134 G HN 0.439 nan 8.290 nan 0.000 0.545 135 P HA -0.082 nan 4.420 nan 0.000 0.268 135 P C -0.131 177.181 177.300 0.020 0.000 1.171 135 P CA 0.438 63.567 63.100 0.049 0.000 0.761 135 P CB 1.032 32.777 31.700 0.075 0.000 0.786 136 K N 0.939 121.343 120.400 0.007 0.000 2.538 136 K HA 0.094 4.414 4.320 -0.000 0.000 0.215 136 K C 0.811 177.402 176.600 -0.014 0.000 1.345 136 K CA -0.299 55.985 56.287 -0.006 0.000 0.985 136 K CB 0.715 33.215 32.500 0.001 0.000 1.116 136 K HN 0.303 nan 8.250 nan 0.000 0.582 137 R N 0.488 120.982 120.500 -0.010 0.000 2.349 137 R HA 0.299 4.639 4.340 -0.000 0.000 0.299 137 R C 0.874 177.161 176.300 -0.022 0.000 1.027 137 R CA 0.562 56.654 56.100 -0.013 0.000 0.958 137 R CB 1.221 31.517 30.300 -0.006 0.000 1.047 137 R HN 0.166 nan 8.270 nan 0.000 0.468 138 A N 4.692 127.495 122.820 -0.029 0.000 1.909 138 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 138 A C 1.568 179.133 177.584 -0.032 0.000 1.223 138 A CA 2.138 54.152 52.037 -0.039 0.000 0.658 138 A CB -0.687 18.294 19.000 -0.033 0.000 0.831 138 A HN 0.932 nan 8.150 nan 0.000 0.462 139 N N 0.077 118.767 118.700 -0.017 0.000 2.120 139 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 139 N C 1.394 176.906 175.510 0.003 0.000 1.024 139 N CA 1.515 54.561 53.050 -0.007 0.000 0.852 139 N CB -0.578 37.907 38.487 -0.003 0.000 1.003 139 N HN 0.518 nan 8.380 nan 0.000 0.424 140 N N 1.434 120.137 118.700 0.006 0.000 2.223 140 N HA -0.015 4.725 4.740 -0.000 0.000 0.185 140 N C 1.943 177.476 175.510 0.040 0.000 1.016 140 N CA 0.349 53.413 53.050 0.023 0.000 0.863 140 N CB -0.211 38.289 38.487 0.021 0.000 0.983 140 N HN 0.318 nan 8.380 nan 0.000 0.429 141 I N 1.903 122.474 120.570 0.002 0.000 2.058 141 I HA -0.332 3.838 4.170 -0.000 0.000 0.235 141 I C 2.383 178.501 176.117 0.001 0.000 1.053 141 I CA 1.397 62.673 61.300 -0.039 0.000 1.313 141 I CB -0.341 37.565 38.000 -0.157 0.000 1.039 141 I HN 0.233 nan 8.210 nan 0.000 0.396 142 K N 1.513 121.894 120.400 -0.033 0.000 2.127 142 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 142 K C 1.908 178.569 176.600 0.103 0.000 1.047 142 K CA 1.696 57.994 56.287 0.019 0.000 0.927 142 K CB -0.497 32.001 32.500 -0.003 0.000 0.716 142 K HN 0.261 nan 8.250 nan 0.000 0.450 143 K N 0.277 120.726 120.400 0.081 0.000 2.286 143 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 143 K C 1.959 178.626 176.600 0.111 0.000 1.045 143 K CA 1.186 57.520 56.287 0.079 0.000 0.935 143 K CB -0.138 32.394 32.500 0.053 0.000 0.737 143 K HN 0.164 nan 8.250 nan 0.000 0.460 144 L N -0.824 120.522 121.223 0.206 0.000 2.298 144 L HA 0.105 4.445 4.340 -0.000 0.000 0.209 144 L C 1.165 178.131 176.870 0.159 0.000 1.084 144 L CA 1.395 56.352 54.840 0.196 0.000 0.816 144 L CB 0.077 42.299 42.059 0.271 0.000 0.967 144 L HN -0.055 nan 8.230 nan 0.000 0.460 145 F N -0.050 119.897 119.950 -0.005 0.000 2.727 145 F HA 0.563 5.090 4.527 -0.000 0.000 0.302 145 F C 1.721 177.519 175.800 -0.004 0.000 1.097 145 F CA 0.095 58.092 58.000 -0.005 0.000 1.330 145 F CB -0.396 38.601 39.000 -0.006 0.000 1.084 145 F HN 0.216 nan 8.300 nan 0.000 0.578 146 G N 0.629 109.532 108.800 0.170 0.000 2.848 146 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 146 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 146 G C -0.218 174.733 174.900 0.084 0.000 1.374 146 G CA -0.526 44.630 45.100 0.094 0.000 0.982 146 G HN 0.243 nan 8.290 nan 0.000 0.563 147 L N -0.028 121.235 121.223 0.067 0.000 3.121 147 L HA -0.158 4.182 4.340 -0.000 0.000 0.581 147 L C 0.951 177.837 176.870 0.027 0.000 1.002 147 L CA 0.645 55.510 54.840 0.041 0.000 1.291 147 L CB -0.940 41.139 42.059 0.033 0.000 1.409 147 L HN 0.775 nan 8.230 nan 0.000 0.691 148 K N 2.465 122.877 120.400 0.020 0.000 2.159 148 K HA -0.004 4.316 4.320 -0.000 0.000 0.242 148 K C 1.240 177.845 176.600 0.008 0.000 1.043 148 K CA 0.170 56.465 56.287 0.014 0.000 0.856 148 K CB 0.569 33.075 32.500 0.011 0.000 1.072 148 K HN 0.483 nan 8.250 nan 0.000 0.514 149 K N 1.287 121.691 120.400 0.006 0.000 1.987 149 K HA -0.211 4.109 4.320 -0.000 0.000 0.216 149 K C 1.507 178.107 176.600 -0.000 0.000 1.051 149 K CA 2.073 58.362 56.287 0.003 0.000 0.942 149 K CB -0.077 32.424 32.500 0.003 0.000 0.722 149 K HN 0.511 nan 8.250 nan 0.000 0.444 150 E N 1.459 121.660 120.200 0.001 0.000 2.370 150 E HA -0.218 4.132 4.350 -0.000 0.000 0.205 150 E C -0.229 176.369 176.600 -0.002 0.000 1.037 150 E CA 0.935 57.335 56.400 0.000 0.000 0.845 150 E CB -0.886 28.815 29.700 0.002 0.000 0.753 150 E HN 0.409 nan 8.360 nan 0.000 0.507 151 D N 3.009 123.407 120.400 -0.003 0.000 2.502 151 D HA 0.012 4.652 4.640 -0.000 0.000 0.249 151 D C -0.259 176.033 176.300 -0.013 0.000 1.188 151 D CA 0.548 54.543 54.000 -0.007 0.000 0.890 151 D CB 0.287 41.082 40.800 -0.008 0.000 1.140 151 D HN 0.048 nan 8.370 nan 0.000 0.505 152 D N 3.303 123.695 120.400 -0.013 0.000 2.378 152 D HA -0.009 4.631 4.640 -0.000 0.000 0.238 152 D C -0.839 175.446 176.300 -0.025 0.000 1.180 152 D CA -0.834 53.157 54.000 -0.016 0.000 0.895 152 D CB 0.565 41.357 40.800 -0.013 0.000 1.192 152 D HN 0.176 nan 8.370 nan 0.000 0.438 153 P HA -0.200 nan 4.420 nan 0.000 0.212 153 P C 1.556 178.833 177.300 -0.039 0.000 1.178 153 P CA 1.322 64.401 63.100 -0.033 0.000 0.915 153 P CB 0.104 31.788 31.700 -0.027 0.000 0.788 154 I N -0.834 119.717 120.570 -0.031 0.000 2.285 154 I HA -0.273 3.897 4.170 -0.000 0.000 0.253 154 I C 2.784 178.878 176.117 -0.038 0.000 1.104 154 I CA 1.206 62.487 61.300 -0.031 0.000 1.372 154 I CB -0.755 37.232 38.000 -0.021 0.000 1.057 154 I HN -0.044 nan 8.210 nan 0.000 0.431 155 L N 0.702 121.902 121.223 -0.038 0.000 1.976 155 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 155 L C 2.544 179.368 176.870 -0.077 0.000 1.071 155 L CA 1.733 56.546 54.840 -0.044 0.000 0.746 155 L CB -0.161 41.877 42.059 -0.034 0.000 0.890 155 L HN 0.151 nan 8.230 nan 0.000 0.432 156 I N -0.702 119.813 120.570 -0.091 0.000 2.454 156 I HA -0.302 3.868 4.170 -0.000 0.000 0.254 156 I C 2.401 178.435 176.117 -0.137 0.000 1.156 156 I CA 1.055 62.270 61.300 -0.142 0.000 1.433 156 I CB -0.400 37.528 38.000 -0.120 0.000 1.082 156 I HN 0.250 nan 8.210 nan 0.000 0.432 157 K N 1.386 121.731 120.400 -0.090 0.000 2.009 157 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 157 K C 1.887 178.440 176.600 -0.078 0.000 1.049 157 K CA 1.465 57.708 56.287 -0.074 0.000 0.929 157 K CB -0.093 32.377 32.500 -0.050 0.000 0.714 157 K HN 0.272 nan 8.250 nan 0.000 0.440 158 K N 0.490 120.849 120.400 -0.069 0.000 2.444 158 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 158 K C 1.498 178.056 176.600 -0.069 0.000 1.024 158 K CA 0.729 56.983 56.287 -0.054 0.000 1.077 158 K CB 0.450 32.931 32.500 -0.032 0.000 0.833 158 K HN 0.129 nan 8.250 nan 0.000 0.517 159 S N -0.527 115.091 115.700 -0.137 0.000 2.556 159 S HA 0.091 4.561 4.470 -0.000 0.000 0.216 159 S C 1.062 175.409 174.600 -0.422 0.000 0.970 159 S CA -0.556 57.507 58.200 -0.229 0.000 0.912 159 S CB -0.210 62.807 63.200 -0.304 0.000 0.790 159 S HN -0.130 nan 8.310 nan 0.000 0.504 160 V N 1.720 121.480 119.914 -0.258 0.000 3.923 160 V HA 0.366 4.486 4.120 -0.000 0.000 0.264 160 V C 0.548 176.619 176.094 -0.039 0.000 0.897 160 V CA -0.443 61.731 62.300 -0.209 0.000 0.882 160 V CB -0.046 31.707 31.823 -0.117 0.000 1.206 160 V HN 0.446 nan 8.190 nan 0.000 0.396 161 I N -0.549 120.029 120.570 0.014 0.000 2.828 161 I HA 0.634 4.804 4.170 -0.000 0.000 0.302 161 I C -0.376 175.747 176.117 0.011 0.000 1.101 161 I CA -0.679 60.658 61.300 0.062 0.000 1.031 161 I CB 2.119 40.183 38.000 0.107 0.000 1.231 161 I HN 0.478 nan 8.210 nan 0.000 0.427 162 R N 2.339 122.837 120.500 -0.004 0.000 2.867 162 R HA 0.775 5.115 4.340 -0.000 0.000 0.268 162 R C -1.166 175.089 176.300 -0.074 0.000 1.014 162 R CA -1.118 54.955 56.100 -0.045 0.000 0.946 162 R CB 2.506 32.774 30.300 -0.054 0.000 1.208 162 R HN 0.656 nan 8.270 nan 0.000 0.477 163 R N -0.238 120.174 120.500 -0.147 0.000 2.575 163 R HA 0.510 4.850 4.340 -0.000 0.000 0.293 163 R C -1.385 174.643 176.300 -0.453 0.000 0.983 163 R CA -0.655 55.316 56.100 -0.215 0.000 0.887 163 R CB 2.085 32.292 30.300 -0.154 0.000 1.184 163 R HN 0.452 nan 8.270 nan 0.000 0.445 164 T N 4.062 118.392 114.554 -0.372 0.000 2.888 164 T HA 0.708 5.058 4.350 -0.000 0.000 0.284 164 T C -0.979 173.534 174.700 -0.311 0.000 1.017 164 T CA -0.424 61.410 62.100 -0.444 0.000 1.022 164 T CB 0.804 69.561 68.868 -0.184 0.000 1.013 164 T HN 0.496 nan 8.240 nan 0.000 0.465 165 F N -0.914 119.041 119.950 0.008 0.000 2.713 165 F HA 0.675 5.202 4.527 -0.000 0.000 0.311 165 F C -1.178 174.626 175.800 0.007 0.000 1.141 165 F CA -1.983 56.022 58.000 0.008 0.000 0.939 165 F CB 0.960 39.965 39.000 0.008 0.000 1.325 165 F HN 0.254 nan 8.300 nan 0.000 0.453 166 K N 1.184 121.758 120.400 0.288 0.000 2.206 166 K HA 0.625 4.945 4.320 -0.000 0.000 0.264 166 K C -0.613 176.004 176.600 0.029 0.000 0.967 166 K CA -0.720 55.655 56.287 0.146 0.000 0.844 166 K CB 2.045 34.596 32.500 0.086 0.000 1.099 166 K HN 0.763 nan 8.250 nan 0.000 0.441 167 T N 1.153 115.692 114.554 -0.024 0.000 2.882 167 T HA 0.108 4.458 4.350 -0.000 0.000 0.287 167 T C 1.477 176.140 174.700 -0.062 0.000 1.014 167 T CA -0.437 61.595 62.100 -0.113 0.000 1.049 167 T CB 1.455 70.254 68.868 -0.114 0.000 1.001 167 T HN 0.691 nan 8.240 nan 0.000 0.525 168 A N 1.222 123.997 122.820 -0.074 0.000 2.131 168 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 168 A C 1.793 179.358 177.584 -0.031 0.000 1.158 168 A CA 1.281 53.291 52.037 -0.044 0.000 0.665 168 A CB -0.480 18.492 19.000 -0.047 0.000 0.795 168 A HN 0.763 nan 8.150 nan 0.000 0.460 169 K N -1.089 119.291 120.400 -0.034 0.000 2.476 169 K HA 0.234 4.554 4.320 -0.000 0.000 0.196 169 K C 1.009 177.605 176.600 -0.007 0.000 1.025 169 K CA 0.377 56.652 56.287 -0.020 0.000 1.138 169 K CB -0.178 32.309 32.500 -0.022 0.000 0.860 169 K HN 0.579 nan 8.250 nan 0.000 0.515 170 G N 1.962 110.760 108.800 -0.004 0.000 2.168 170 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 170 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 170 G C -0.035 174.877 174.900 0.021 0.000 0.997 170 G CA 0.358 45.463 45.100 0.010 0.000 0.708 170 G HN 0.118 nan 8.290 nan 0.000 0.520 171 K N 1.106 121.518 120.400 0.021 0.000 2.098 171 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 171 K C -0.122 176.532 176.600 0.089 0.000 0.999 171 K CA -0.202 56.111 56.287 0.043 0.000 0.924 171 K CB 1.162 33.681 32.500 0.032 0.000 1.028 171 K HN 0.506 nan 8.250 nan 0.000 0.466 172 D N 1.939 122.404 120.400 0.108 0.000 2.440 172 D HA 0.241 4.881 4.640 -0.000 0.000 0.252 172 D C -0.253 176.141 176.300 0.158 0.000 1.180 172 D CA -0.688 53.399 54.000 0.145 0.000 0.894 172 D CB 1.054 41.903 40.800 0.081 0.000 1.111 172 D HN 0.131 nan 8.370 nan 0.000 0.544 173 R N 0.982 121.660 120.500 0.298 0.000 2.828 173 R HA 0.671 5.011 4.340 -0.000 0.000 0.264 173 R C -0.269 175.972 176.300 -0.098 0.000 1.022 173 R CA -0.742 55.492 56.100 0.223 0.000 1.021 173 R CB 1.422 31.999 30.300 0.461 0.000 1.163 173 R HN 0.316 nan 8.270 nan 0.000 0.494 174 T N 1.728 116.215 114.554 -0.112 0.000 2.809 174 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 174 T C -0.239 174.366 174.700 -0.158 0.000 0.992 174 T CA -0.725 61.242 62.100 -0.222 0.000 0.957 174 T CB 1.677 70.476 68.868 -0.115 0.000 0.942 174 T HN 0.179 nan 8.240 nan 0.000 0.439 175 K N 1.182 121.442 120.400 -0.233 0.000 2.340 175 K HA 0.837 5.157 4.320 -0.000 0.000 0.244 175 K C -1.126 175.435 176.600 -0.064 0.000 0.973 175 K CA -0.783 55.458 56.287 -0.076 0.000 0.828 175 K CB 2.239 34.761 32.500 0.038 0.000 1.226 175 K HN 0.661 nan 8.250 nan 0.000 0.437 176 C N 1.947 121.236 119.300 -0.019 0.000 3.239 176 C HA 0.587 5.047 4.460 -0.000 0.000 0.329 176 C C -2.579 172.410 174.990 -0.002 0.000 1.252 176 C CA -0.977 58.032 59.018 -0.016 0.000 1.323 176 C CB 1.264 28.989 27.740 -0.026 0.000 1.663 176 C HN 0.831 nan 8.230 nan 0.000 0.487 177 P HA 0.426 nan 4.420 nan 0.000 0.285 177 P C -1.259 176.036 177.300 -0.009 0.000 1.269 177 P CA -0.328 62.772 63.100 -0.000 0.000 0.844 177 P CB 1.009 32.711 31.700 0.004 0.000 1.094 178 K N 0.650 121.045 120.400 -0.008 0.000 2.107 178 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 178 K C -0.037 176.553 176.600 -0.017 0.000 1.012 178 K CA -0.497 55.782 56.287 -0.013 0.000 0.920 178 K CB 0.400 32.894 32.500 -0.010 0.000 1.033 178 K HN 0.340 nan 8.250 nan 0.000 0.478 179 I N 2.002 122.558 120.570 -0.023 0.000 3.010 179 I HA 0.042 4.212 4.170 -0.000 0.000 0.330 179 I C -0.290 175.813 176.117 -0.023 0.000 1.334 179 I CA -0.490 60.794 61.300 -0.027 0.000 0.945 179 I CB 0.452 38.428 38.000 -0.040 0.000 2.027 179 I HN 0.384 nan 8.210 nan 0.000 0.564 180 Q N 3.505 123.295 119.800 -0.018 0.000 2.618 180 Q HA -0.073 4.267 4.340 -0.000 0.000 0.344 180 Q C 0.782 176.771 176.000 -0.018 0.000 1.073 180 Q CA 1.303 57.096 55.803 -0.017 0.000 1.105 180 Q CB 0.141 28.871 28.738 -0.013 0.000 1.028 180 Q HN 0.407 nan 8.270 nan 0.000 0.397 181 R N 1.168 121.656 120.500 -0.019 0.000 1.972 181 R HA -0.132 4.208 4.340 -0.000 0.000 0.403 181 R C -0.709 175.578 176.300 -0.022 0.000 0.255 181 R CA 0.620 56.708 56.100 -0.019 0.000 1.410 181 R CB -2.028 28.262 30.300 -0.018 0.000 1.902 181 R HN 0.612 nan 8.270 nan 0.000 0.216 182 L N 3.690 124.898 121.223 -0.025 0.000 2.534 182 L HA 0.252 4.592 4.340 -0.000 0.000 0.271 182 L C 0.537 177.394 176.870 -0.023 0.000 1.178 182 L CA 0.639 55.462 54.840 -0.028 0.000 0.907 182 L CB 0.026 42.067 42.059 -0.031 0.000 1.164 182 L HN 0.133 nan 8.230 nan 0.000 0.482 183 I N 6.380 126.938 120.570 -0.021 0.000 2.357 183 I HA 0.058 4.228 4.170 -0.000 0.000 0.300 183 I C 0.774 176.882 176.117 -0.016 0.000 1.159 183 I CA -0.103 61.187 61.300 -0.017 0.000 1.339 183 I CB -0.584 37.407 38.000 -0.014 0.000 1.458 183 I HN 0.809 nan 8.210 nan 0.000 0.577 184 T N 3.751 118.296 114.554 -0.015 0.000 2.862 184 T HA 0.348 4.698 4.350 -0.000 0.000 0.276 184 T C -1.406 173.289 174.700 -0.009 0.000 0.974 184 T CA -1.635 60.457 62.100 -0.013 0.000 0.966 184 T CB 1.473 70.333 68.868 -0.014 0.000 1.072 184 T HN 0.270 nan 8.240 nan 0.000 0.538 185 P HA -0.015 nan 4.420 nan 0.000 0.217 185 P C 1.004 178.302 177.300 -0.004 0.000 1.151 185 P CA 1.025 64.122 63.100 -0.005 0.000 0.828 185 P CB 0.142 31.839 31.700 -0.004 0.000 0.788 186 E N 0.507 120.703 120.200 -0.006 0.000 2.070 186 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 186 E C 2.331 178.928 176.600 -0.006 0.000 1.004 186 E CA 1.388 57.784 56.400 -0.006 0.000 0.805 186 E CB -0.600 29.095 29.700 -0.008 0.000 0.744 186 E HN 0.241 nan 8.360 nan 0.000 0.451 187 R N 0.135 120.629 120.500 -0.009 0.000 2.105 187 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 187 R C 2.400 178.698 176.300 -0.005 0.000 1.135 187 R CA 1.409 57.502 56.100 -0.012 0.000 0.967 187 R CB -0.477 29.814 30.300 -0.014 0.000 0.861 187 R HN 0.256 nan 8.270 nan 0.000 0.442 188 I N 0.550 121.120 120.570 -0.001 0.000 2.202 188 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 188 I C 2.405 178.529 176.117 0.013 0.000 1.091 188 I CA 0.743 62.047 61.300 0.006 0.000 1.368 188 I CB -0.323 37.680 38.000 0.004 0.000 1.058 188 I HN 0.108 nan 8.210 nan 0.000 0.410 189 L N 1.279 122.507 121.223 0.009 0.000 1.970 189 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 189 L C 2.710 179.593 176.870 0.022 0.000 1.071 189 L CA 1.889 56.737 54.840 0.013 0.000 0.751 189 L CB -0.568 41.495 42.059 0.008 0.000 0.889 189 L HN 0.058 nan 8.230 nan 0.000 0.432 190 R N -0.368 120.143 120.500 0.017 0.000 2.096 190 R HA -0.265 4.075 4.340 -0.000 0.000 0.240 190 R C 2.412 178.745 176.300 0.054 0.000 1.139 190 R CA 2.130 58.244 56.100 0.024 0.000 0.952 190 R CB -0.510 29.788 30.300 -0.004 0.000 0.854 190 R HN 0.392 nan 8.270 nan 0.000 0.436 191 K N 1.212 121.639 120.400 0.045 0.000 2.063 191 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 191 K C 1.742 178.415 176.600 0.122 0.000 1.048 191 K CA 1.594 57.934 56.287 0.087 0.000 0.928 191 K CB 0.121 32.654 32.500 0.055 0.000 0.713 191 K HN 0.066 nan 8.250 nan 0.000 0.442 192 K N 0.081 120.525 120.400 0.073 0.000 2.057 192 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 192 K C 2.017 178.652 176.600 0.057 0.000 1.050 192 K CA 1.356 57.676 56.287 0.056 0.000 0.935 192 K CB -0.072 32.447 32.500 0.032 0.000 0.715 192 K HN -0.020 nan 8.250 nan 0.000 0.439 193 V N 1.044 120.997 119.914 0.065 0.000 2.282 193 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 193 V C 2.163 178.312 176.094 0.092 0.000 1.057 193 V CA 1.921 64.258 62.300 0.061 0.000 1.032 193 V CB -0.675 31.185 31.823 0.061 0.000 0.645 193 V HN 0.270 nan 8.190 nan 0.000 0.447 194 Y N 1.475 121.768 120.300 -0.010 0.000 2.097 194 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 194 Y C 2.444 178.338 175.900 -0.010 0.000 1.152 194 Y CA 1.778 59.873 58.100 -0.010 0.000 1.136 194 Y CB -0.329 38.128 38.460 -0.004 0.000 0.975 194 Y HN 0.157 nan 8.280 nan 0.000 0.498 195 K N -0.154 120.219 120.400 -0.045 0.000 2.442 195 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 195 K C 2.008 178.535 176.600 -0.123 0.000 1.042 195 K CA 0.627 56.827 56.287 -0.145 0.000 0.958 195 K CB -0.147 32.339 32.500 -0.022 0.000 0.766 195 K HN 0.412 nan 8.250 nan 0.000 0.474 196 A N 1.234 124.005 122.820 -0.082 0.000 2.072 196 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 196 A C 1.674 179.183 177.584 -0.124 0.000 1.156 196 A CA 0.832 52.820 52.037 -0.082 0.000 0.701 196 A CB 0.030 19.006 19.000 -0.041 0.000 0.816 196 A HN 0.244 nan 8.150 nan 0.000 0.458 197 E N -0.477 119.640 120.200 -0.139 0.000 2.166 197 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 197 E C 1.697 178.167 176.600 -0.215 0.000 0.967 197 E CA 0.226 56.538 56.400 -0.147 0.000 0.840 197 E CB 0.009 29.655 29.700 -0.089 0.000 0.795 197 E HN 0.260 nan 8.360 nan 0.000 0.470 198 K N 0.570 120.788 120.400 -0.304 0.000 2.026 198 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 198 K C 2.219 178.679 176.600 -0.233 0.000 1.048 198 K CA 1.272 57.381 56.287 -0.296 0.000 0.929 198 K CB -0.394 31.874 32.500 -0.387 0.000 0.713 198 K HN 0.061 nan 8.250 nan 0.000 0.439 199 T N 1.421 115.814 114.554 -0.269 0.000 2.777 199 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 199 T C 1.745 175.983 174.700 -0.771 0.000 1.040 199 T CA 0.935 62.742 62.100 -0.488 0.000 1.141 199 T CB 0.022 68.744 68.868 -0.242 0.000 0.868 199 T HN 0.163 nan 8.240 nan 0.000 0.444 200 Q N 0.685 120.237 119.800 -0.413 0.000 2.364 200 Q HA -0.002 4.338 4.340 -0.000 0.000 0.209 200 Q C 2.332 178.150 176.000 -0.303 0.000 0.977 200 Q CA 0.894 56.503 55.803 -0.324 0.000 0.885 200 Q CB -0.149 28.478 28.738 -0.184 0.000 0.941 200 Q HN 0.510 nan 8.270 nan 0.000 0.464 201 R N -0.155 120.162 120.500 -0.306 0.000 2.064 201 R HA -0.169 4.171 4.340 -0.000 0.000 0.228 201 R C 2.302 178.538 176.300 -0.107 0.000 1.144 201 R CA 1.842 57.845 56.100 -0.161 0.000 0.932 201 R CB -0.598 29.650 30.300 -0.086 0.000 0.833 201 R HN 0.403 nan 8.270 nan 0.000 0.429 202 Y N -0.363 119.916 120.300 -0.035 0.000 2.497 202 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 202 Y C 1.791 177.679 175.900 -0.019 0.000 1.137 202 Y CA 0.166 58.251 58.100 -0.026 0.000 1.285 202 Y CB -0.837 37.608 38.460 -0.025 0.000 0.991 202 Y HN -0.227 nan 8.280 nan 0.000 0.556 203 V N 1.189 121.000 119.914 -0.172 0.000 2.255 203 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 203 V C 2.560 178.640 176.094 -0.024 0.000 1.038 203 V CA 2.143 64.399 62.300 -0.073 0.000 1.008 203 V CB -0.707 31.006 31.823 -0.184 0.000 0.645 203 V HN 0.352 nan 8.190 nan 0.000 0.449 204 K N -0.312 120.052 120.400 -0.059 0.000 2.152 204 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 204 K C 2.162 178.758 176.600 -0.006 0.000 1.048 204 K CA 1.890 58.158 56.287 -0.033 0.000 0.933 204 K CB -0.206 32.265 32.500 -0.048 0.000 0.721 204 K HN 0.498 nan 8.250 nan 0.000 0.447 205 T N 0.420 114.979 114.554 0.009 0.000 2.812 205 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 205 T C 1.381 176.105 174.700 0.041 0.000 1.042 205 T CA 1.304 63.419 62.100 0.024 0.000 1.140 205 T CB -0.216 68.675 68.868 0.040 0.000 0.870 205 T HN 0.408 nan 8.240 nan 0.000 0.445 206 N N 0.829 119.567 118.700 0.064 0.000 2.142 206 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 206 N C 2.221 177.764 175.510 0.055 0.000 1.023 206 N CA 0.849 53.939 53.050 0.067 0.000 0.852 206 N CB -0.129 38.411 38.487 0.088 0.000 0.998 206 N HN 0.317 nan 8.380 nan 0.000 0.424 207 A N 1.287 124.133 122.820 0.043 0.000 1.883 207 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 207 A C 2.302 179.913 177.584 0.044 0.000 1.186 207 A CA 1.848 53.907 52.037 0.037 0.000 0.624 207 A CB -0.816 18.196 19.000 0.020 0.000 0.822 207 A HN 0.365 nan 8.150 nan 0.000 0.444 208 A N -0.570 122.271 122.820 0.034 0.000 1.929 208 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 208 A C 2.053 179.682 177.584 0.074 0.000 1.176 208 A CA 2.155 54.215 52.037 0.038 0.000 0.628 208 A CB -0.357 18.644 19.000 0.002 0.000 0.816 208 A HN 0.486 nan 8.150 nan 0.000 0.444 209 K N 0.488 120.928 120.400 0.066 0.000 1.985 209 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 209 K C 1.818 178.504 176.600 0.143 0.000 1.047 209 K CA 2.055 58.400 56.287 0.095 0.000 0.932 209 K CB -0.317 32.222 32.500 0.065 0.000 0.716 209 K HN 0.590 nan 8.250 nan 0.000 0.439 210 E N -0.161 120.102 120.200 0.104 0.000 2.150 210 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 210 E C 1.929 178.598 176.600 0.114 0.000 0.985 210 E CA 1.056 57.515 56.400 0.097 0.000 0.814 210 E CB -0.047 29.694 29.700 0.069 0.000 0.752 210 E HN 0.317 nan 8.360 nan 0.000 0.466 211 E N 0.628 120.900 120.200 0.120 0.000 2.031 211 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 211 E C 1.752 178.469 176.600 0.195 0.000 0.994 211 E CA 1.145 57.622 56.400 0.128 0.000 0.800 211 E CB -0.335 29.424 29.700 0.099 0.000 0.752 211 E HN 0.324 nan 8.360 nan 0.000 0.447 212 Y N 1.050 121.397 120.300 0.079 0.000 2.114 212 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 212 Y C 2.257 178.259 175.900 0.169 0.000 1.143 212 Y CA 2.291 60.462 58.100 0.118 0.000 1.135 212 Y CB -0.502 37.996 38.460 0.064 0.000 0.980 212 Y HN 0.105 nan 8.280 nan 0.000 0.499 213 E N 0.734 121.048 120.200 0.190 0.000 2.070 213 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 213 E C 2.034 178.649 176.600 0.025 0.000 1.004 213 E CA 2.016 58.459 56.400 0.071 0.000 0.805 213 E CB -0.261 29.503 29.700 0.107 0.000 0.744 213 E HN 0.457 nan 8.360 nan 0.000 0.451 214 K N -0.782 119.660 120.400 0.069 0.000 2.147 214 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 214 K C 2.159 178.789 176.600 0.051 0.000 1.049 214 K CA 1.260 57.579 56.287 0.055 0.000 0.936 214 K CB -0.368 32.176 32.500 0.074 0.000 0.722 214 K HN 0.228 nan 8.250 nan 0.000 0.446 215 F N 1.814 121.738 119.950 -0.043 0.000 2.128 215 F HA -0.091 4.436 4.527 -0.000 0.000 0.295 215 F C 1.842 177.612 175.800 -0.049 0.000 1.100 215 F CA 0.948 58.918 58.000 -0.050 0.000 1.260 215 F CB -0.326 38.620 39.000 -0.091 0.000 1.009 215 F HN -0.140 nan 8.300 nan 0.000 0.476 216 L N -0.232 120.773 121.223 -0.362 0.000 2.043 216 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 216 L C 2.529 179.258 176.870 -0.235 0.000 1.075 216 L CA 1.790 56.409 54.840 -0.369 0.000 0.752 216 L CB -0.895 41.014 42.059 -0.250 0.000 0.891 216 L HN 0.163 nan 8.230 nan 0.000 0.432 217 S N -0.701 114.899 115.700 -0.167 0.000 2.419 217 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 217 S C 1.697 176.209 174.600 -0.146 0.000 1.016 217 S CA 1.128 59.259 58.200 -0.115 0.000 0.974 217 S CB -0.131 63.029 63.200 -0.068 0.000 0.786 217 S HN 0.495 nan 8.310 nan 0.000 0.492 218 E N -0.570 119.504 120.200 -0.209 0.000 2.122 218 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 218 E C 1.689 178.161 176.600 -0.214 0.000 0.977 218 E CA 0.583 56.875 56.400 -0.180 0.000 0.820 218 E CB -0.089 29.533 29.700 -0.130 0.000 0.770 218 E HN 0.652 nan 8.360 nan 0.000 0.462 219 W N 2.472 123.392 121.300 -0.635 0.000 2.408 219 W HA -0.076 4.584 4.660 -0.000 0.000 0.311 219 W C 1.723 178.080 176.519 -0.270 0.000 1.190 219 W CA 1.319 58.353 57.345 -0.518 0.000 1.321 219 W CB 0.025 28.988 29.460 -0.829 0.000 1.143 219 W HN -0.220 nan 8.180 nan 0.000 0.501 220 K N 0.457 120.699 120.400 -0.264 0.000 2.063 220 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 220 K C 2.157 178.572 176.600 -0.308 0.000 1.048 220 K CA 1.912 57.974 56.287 -0.374 0.000 0.928 220 K CB -0.534 31.888 32.500 -0.130 0.000 0.713 220 K HN 0.160 nan 8.250 nan 0.000 0.442 221 K N 1.634 121.907 120.400 -0.211 0.000 2.063 221 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 221 K C 2.210 178.712 176.600 -0.163 0.000 1.048 221 K CA 1.790 57.986 56.287 -0.152 0.000 0.928 221 K CB -0.003 32.430 32.500 -0.111 0.000 0.713 221 K HN 0.196 nan 8.250 nan 0.000 0.442 222 Q N 0.531 120.203 119.800 -0.213 0.000 2.137 222 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 222 Q C 2.288 178.124 176.000 -0.273 0.000 0.960 222 Q CA 0.876 56.562 55.803 -0.195 0.000 0.847 222 Q CB -0.012 28.628 28.738 -0.163 0.000 0.915 222 Q HN 0.318 nan 8.270 nan 0.000 0.448 223 R N -0.196 120.010 120.500 -0.490 0.000 2.091 223 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 223 R C 1.881 178.008 176.300 -0.288 0.000 1.136 223 R CA 1.585 57.367 56.100 -0.531 0.000 0.959 223 R CB -0.271 29.491 30.300 -0.897 0.000 0.856 223 R HN 0.296 nan 8.270 nan 0.000 0.437 224 A N -0.006 122.678 122.820 -0.227 0.000 2.072 224 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 224 A C 2.178 179.747 177.584 -0.026 0.000 1.156 224 A CA 0.878 52.844 52.037 -0.118 0.000 0.701 224 A CB -0.262 18.671 19.000 -0.111 0.000 0.816 224 A HN 0.504 nan 8.150 nan 0.000 0.458 225 A N 0.148 122.950 122.820 -0.031 0.000 1.969 225 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 225 A C 2.054 179.678 177.584 0.067 0.000 1.169 225 A CA 1.785 53.879 52.037 0.095 0.000 0.635 225 A CB -0.327 18.688 19.000 0.025 0.000 0.810 225 A HN 0.480 nan 8.150 nan 0.000 0.445 226 K N -0.401 119.967 120.400 -0.053 0.000 2.365 226 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 226 K C 1.911 178.453 176.600 -0.096 0.000 1.042 226 K CA 0.754 56.976 56.287 -0.108 0.000 0.987 226 K CB -0.199 32.242 32.500 -0.099 0.000 0.779 226 K HN 0.348 nan 8.250 nan 0.000 0.484 227 A N 1.522 124.321 122.820 -0.035 0.000 1.933 227 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 227 A C 1.896 179.494 177.584 0.023 0.000 1.175 227 A CA 1.604 53.634 52.037 -0.013 0.000 0.628 227 A CB -0.741 18.254 19.000 -0.007 0.000 0.814 227 A HN 0.646 nan 8.150 nan 0.000 0.444 228 H N -2.057 116.983 119.070 -0.050 0.000 2.563 228 H HA 0.422 4.978 4.556 -0.000 0.000 0.264 228 H C 1.773 177.081 175.328 -0.033 0.000 0.957 228 H CA 0.959 56.984 56.048 -0.038 0.000 1.173 228 H CB -0.397 29.343 29.762 -0.038 0.000 1.420 228 H HN 0.348 nan 8.280 nan 0.000 0.551 229 A N 1.313 123.829 122.820 -0.505 0.000 1.970 229 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 229 A C 2.572 180.049 177.584 -0.179 0.000 1.170 229 A CA 1.150 52.947 52.037 -0.399 0.000 0.645 229 A CB -0.597 18.192 19.000 -0.352 0.000 0.816 229 A HN 0.531 nan 8.150 nan 0.000 0.447 230 A N 0.075 122.821 122.820 -0.124 0.000 1.935 230 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 230 A C 2.328 179.885 177.584 -0.046 0.000 1.178 230 A CA 1.705 53.700 52.037 -0.070 0.000 0.640 230 A CB -0.640 18.327 19.000 -0.054 0.000 0.825 230 A HN 0.866 nan 8.150 nan 0.000 0.447 231 S N -0.459 115.221 115.700 -0.035 0.000 2.562 231 S HA 0.363 4.833 4.470 -0.000 0.000 0.221 231 S C 1.755 176.350 174.600 -0.008 0.000 0.975 231 S CA 0.772 58.964 58.200 -0.013 0.000 0.918 231 S CB -0.035 63.166 63.200 0.002 0.000 0.772 231 S HN 0.670 nan 8.310 nan 0.000 0.531 232 A N 3.462 126.270 122.820 -0.020 0.000 1.855 232 A HA 0.196 4.516 4.320 -0.000 0.000 0.213 232 A C 0.452 178.027 177.584 -0.015 0.000 1.195 232 A CA 0.889 52.920 52.037 -0.010 0.000 0.610 232 A CB -1.481 17.506 19.000 -0.021 0.000 0.837 232 A HN 0.591 nan 8.150 nan 0.000 0.444 233 P HA -0.047 nan 4.420 nan 0.000 0.223 233 P C 1.292 178.583 177.300 -0.015 0.000 1.151 233 P CA 1.097 64.184 63.100 -0.021 0.000 0.787 233 P CB -0.106 31.577 31.700 -0.028 0.000 0.788 234 V N 0.001 119.907 119.914 -0.014 0.000 2.667 234 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 234 V C 1.923 178.013 176.094 -0.006 0.000 1.065 234 V CA 0.841 63.135 62.300 -0.010 0.000 1.083 234 V CB -0.733 31.084 31.823 -0.010 0.000 0.692 234 V HN -0.082 nan 8.190 nan 0.000 0.468 235 V N 0.000 119.911 119.914 -0.005 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 235 V CB 0.000 31.824 31.823 0.001 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556