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 2xzm_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 0.000 176.277 176.300 -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 -0.207 0.000 1.302 2 K N 2.450 122.767 120.400 -0.138 0.000 2.144 2 K HA 0.683 5.003 4.320 -0.000 0.000 0.270 2 K C -1.686 174.799 176.600 -0.192 0.000 1.005 2 K CA -0.125 56.152 56.287 -0.017 0.000 0.932 2 K CB 0.920 33.398 32.500 -0.036 0.000 1.021 2 K HN 0.435 nan 8.250 nan 0.000 0.462 3 F N 2.177 122.049 119.950 -0.131 0.000 2.493 3 F HA 0.240 4.766 4.527 -0.000 0.000 0.329 3 F C -0.001 175.767 175.800 -0.053 0.000 1.126 3 F CA -1.032 56.886 58.000 -0.137 0.000 0.937 3 F CB 1.549 40.420 39.000 -0.215 0.000 1.146 3 F HN 0.508 nan 8.300 nan 0.000 0.442 4 N N 4.141 122.890 118.700 0.082 0.000 2.817 4 N HA 0.383 5.123 4.740 -0.000 0.000 0.234 4 N C -1.254 174.342 175.510 0.144 0.000 1.066 4 N CA -0.037 53.068 53.050 0.093 0.000 0.926 4 N CB 0.161 38.673 38.487 0.042 0.000 1.176 4 N HN 0.521 nan 8.380 nan 0.000 0.506 5 I N 2.206 122.894 120.570 0.198 0.000 2.304 5 I HA 0.205 4.375 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 -0.611 60.847 61.300 0.263 0.000 1.260 5 I CB 0.939 39.137 38.000 0.331 0.000 1.390 5 I HN 0.484 nan 8.210 nan 0.000 0.475 6 S N 6.067 121.917 115.700 0.250 0.000 2.565 6 S HA 0.458 4.927 4.470 -0.000 0.000 0.290 6 S C -0.891 173.887 174.600 0.298 0.000 1.150 6 S CA -0.671 57.665 58.200 0.226 0.000 1.058 6 S CB 1.772 65.067 63.200 0.158 0.000 1.032 6 S HN 0.478 nan 8.310 nan 0.000 0.510 7 Y N 3.423 123.792 120.300 0.115 0.000 2.388 7 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 7 Y C -2.610 173.326 175.900 0.060 0.000 0.963 7 Y CA -2.405 55.748 58.100 0.090 0.000 1.240 7 Y CB 1.121 39.634 38.460 0.089 0.000 1.118 7 Y HN 0.459 nan 8.280 nan 0.000 0.484 8 P HA -0.263 nan 4.420 nan 0.000 0.203 8 P C 1.729 178.745 177.300 -0.473 0.000 0.967 8 P CA 2.550 65.490 63.100 -0.267 0.000 0.946 8 P CB 0.197 31.784 31.700 -0.189 0.000 0.690 9 L N -2.058 118.787 121.223 -0.630 0.000 2.293 9 L HA -0.345 3.995 4.340 -0.000 0.000 0.230 9 L C 1.993 178.637 176.870 -0.377 0.000 1.118 9 L CA 2.743 57.261 54.840 -0.535 0.000 0.846 9 L CB -2.334 39.350 42.059 -0.626 0.000 0.923 9 L HN 0.187 nan 8.230 nan 0.000 0.452 10 T N -1.976 112.306 114.554 -0.453 0.000 3.038 10 T HA 0.321 4.671 4.350 -0.000 0.000 0.244 10 T C 1.069 175.765 174.700 -0.006 0.000 1.016 10 T CA 0.704 62.770 62.100 -0.056 0.000 1.098 10 T CB 0.785 69.789 68.868 0.227 0.000 0.954 10 T HN 0.642 nan 8.240 nan 0.000 0.469 11 G N 1.741 110.536 108.800 -0.009 0.000 2.580 11 G HA2 0.160 4.120 3.960 -0.000 0.000 0.204 11 G HA3 0.160 4.120 3.960 -0.000 0.000 0.204 11 G C -0.115 174.850 174.900 0.108 0.000 1.107 11 G CA -0.388 44.734 45.100 0.037 0.000 0.881 11 G HN 0.750 nan 8.290 nan 0.000 0.497 12 A N 0.937 123.872 122.820 0.192 0.000 2.253 12 A HA 0.730 5.050 4.320 -0.000 0.000 0.316 12 A C 0.302 177.997 177.584 0.185 0.000 1.327 12 A CA -0.433 51.730 52.037 0.211 0.000 0.917 12 A CB 0.594 19.771 19.000 0.295 0.000 1.162 12 A HN 0.409 nan 8.150 nan 0.000 0.535 13 Q N 2.013 121.894 119.800 0.134 0.000 2.368 13 Q HA 0.431 4.771 4.340 -0.000 0.000 0.256 13 Q C -0.714 175.355 176.000 0.115 0.000 0.980 13 Q CA -0.322 55.554 55.803 0.121 0.000 0.887 13 Q CB 1.883 30.675 28.738 0.089 0.000 1.221 13 Q HN 0.644 nan 8.270 nan 0.000 0.458 14 K N 1.013 121.495 120.400 0.136 0.000 2.385 14 K HA 0.596 4.915 4.320 -0.000 0.000 0.248 14 K C -1.588 175.088 176.600 0.127 0.000 0.955 14 K CA -0.422 55.941 56.287 0.125 0.000 0.816 14 K CB 1.752 34.338 32.500 0.144 0.000 1.250 14 K HN 0.638 nan 8.250 nan 0.000 0.434 15 C N 3.772 123.136 119.300 0.107 0.000 2.364 15 C HA 0.608 5.068 4.460 -0.000 0.000 0.324 15 C C -0.756 174.299 174.990 0.107 0.000 1.234 15 C CA -0.836 58.245 59.018 0.104 0.000 1.417 15 C CB -0.271 27.513 27.740 0.073 0.000 2.101 15 C HN 0.708 nan 8.230 nan 0.000 0.466 16 I N 2.604 123.255 120.570 0.134 0.000 2.474 16 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 16 I C -0.310 175.879 176.117 0.120 0.000 1.005 16 I CA -0.269 61.098 61.300 0.111 0.000 1.113 16 I CB 1.756 39.804 38.000 0.081 0.000 1.289 16 I HN 0.496 nan 8.210 nan 0.000 0.436 17 E N 6.444 126.690 120.200 0.077 0.000 2.151 17 E HA 0.527 4.877 4.350 -0.000 0.000 0.275 17 E C -1.106 175.519 176.600 0.041 0.000 0.936 17 E CA -0.237 56.206 56.400 0.071 0.000 0.777 17 E CB 1.043 30.768 29.700 0.042 0.000 1.108 17 E HN 0.413 nan 8.360 nan 0.000 0.401 18 I N 5.159 125.762 120.570 0.056 0.000 2.555 18 I HA 0.176 4.346 4.170 -0.000 0.000 0.275 18 I C 0.476 176.606 176.117 0.022 0.000 1.082 18 I CA -0.405 60.895 61.300 0.001 0.000 1.167 18 I CB 1.176 39.119 38.000 -0.096 0.000 1.312 18 I HN 0.559 nan 8.210 nan 0.000 0.493 19 D N 3.050 123.457 120.400 0.012 0.000 2.084 19 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 19 D C 0.745 177.048 176.300 0.006 0.000 0.985 19 D CA 1.242 55.247 54.000 0.008 0.000 0.826 19 D CB 0.245 41.048 40.800 0.005 0.000 0.978 19 D HN 0.625 nan 8.370 nan 0.000 0.456 20 D N 1.173 121.576 120.400 0.004 0.000 2.548 20 D HA -0.151 4.489 4.640 -0.000 0.000 0.231 20 D C 0.488 176.793 176.300 0.009 0.000 1.142 20 D CA 0.374 54.377 54.000 0.005 0.000 0.866 20 D CB 1.378 42.180 40.800 0.004 0.000 1.190 20 D HN -0.021 nan 8.370 nan 0.000 0.469 21 D N 2.052 122.458 120.400 0.011 0.000 2.120 21 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 21 D C 1.862 178.177 176.300 0.026 0.000 0.972 21 D CA 0.979 54.989 54.000 0.017 0.000 0.837 21 D CB 0.181 40.989 40.800 0.013 0.000 0.989 21 D HN 0.435 nan 8.370 nan 0.000 0.469 22 K N 0.117 120.529 120.400 0.021 0.000 2.144 22 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 22 K C 2.078 178.699 176.600 0.035 0.000 1.047 22 K CA 1.216 57.518 56.287 0.025 0.000 0.927 22 K CB 0.002 32.513 32.500 0.018 0.000 0.716 22 K HN 0.188 nan 8.250 nan 0.000 0.454 23 K N 0.130 120.548 120.400 0.030 0.000 1.991 23 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 23 K C 2.253 178.916 176.600 0.104 0.000 1.045 23 K CA 1.548 57.856 56.287 0.035 0.000 0.937 23 K CB -0.199 32.293 32.500 -0.013 0.000 0.720 23 K HN 0.202 nan 8.250 nan 0.000 0.438 24 C N 2.012 121.380 119.300 0.114 0.000 2.409 24 C HA -0.047 4.413 4.460 -0.000 0.000 0.284 24 C C 1.976 177.131 174.990 0.274 0.000 1.354 24 C CA 0.213 59.366 59.018 0.225 0.000 1.787 24 C CB -1.421 26.380 27.740 0.101 0.000 1.900 24 C HN 0.437 nan 8.230 nan 0.000 0.520 25 N N 0.933 119.723 118.700 0.150 0.000 2.405 25 N HA -0.122 4.618 4.740 -0.000 0.000 0.189 25 N C 1.370 176.947 175.510 0.113 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 0.658 nan 8.380 nan 0.000 0.443 26 I N -0.634 120.015 120.570 0.132 0.000 2.876 26 I HA -0.096 4.074 4.170 -0.000 0.000 0.264 26 I C 0.869 176.969 176.117 -0.029 0.000 1.204 26 I CA 0.529 61.836 61.300 0.012 0.000 1.485 26 I CB 0.030 37.975 38.000 -0.092 0.000 1.103 26 I HN -0.153 nan 8.210 nan 0.000 0.446 27 F N 0.579 120.542 119.950 0.022 0.000 2.661 27 F HA 0.071 4.598 4.527 0.000 0.000 0.298 27 F C 1.109 176.916 175.800 0.010 0.000 1.137 27 F CA 0.227 58.242 58.000 0.024 0.000 1.454 27 F CB -0.383 38.642 39.000 0.041 0.000 1.103 27 F HN -0.039 nan 8.300 nan 0.000 0.577 28 M N 1.237 120.943 119.600 0.176 0.000 2.227 28 M HA 0.035 4.515 4.480 -0.000 0.000 0.349 28 M C 0.229 176.564 176.300 0.059 0.000 1.443 28 M CA 0.351 55.710 55.300 0.099 0.000 1.110 28 M CB -0.492 32.152 32.600 0.073 0.000 1.773 28 M HN 0.201 nan 8.290 nan 0.000 0.463 29 D N 1.287 121.717 120.400 0.049 0.000 2.947 29 D HA -0.135 4.504 4.640 -0.000 0.000 0.224 29 D C -0.346 175.970 176.300 0.027 0.000 1.132 29 D CA 0.798 54.817 54.000 0.032 0.000 0.801 29 D CB -0.560 40.254 40.800 0.023 0.000 1.097 29 D HN 0.506 nan 8.370 nan 0.000 0.431 30 K N 0.595 121.018 120.400 0.038 0.000 2.203 30 K HA 0.525 4.845 4.320 -0.000 0.000 0.251 30 K C 0.779 177.401 176.600 0.037 0.000 0.944 30 K CA -0.614 55.689 56.287 0.026 0.000 0.829 30 K CB 2.280 34.788 32.500 0.013 0.000 1.125 30 K HN -0.051 nan 8.250 nan 0.000 0.430 31 K N 0.761 121.179 120.400 0.029 0.000 2.127 31 K HA 0.313 4.632 4.320 -0.000 0.000 0.240 31 K C 0.335 176.960 176.600 0.043 0.000 1.024 31 K CA -0.780 55.526 56.287 0.032 0.000 0.918 31 K CB 0.516 33.031 32.500 0.024 0.000 1.108 31 K HN 0.413 nan 8.250 nan 0.000 0.485 32 M N 0.891 120.516 119.600 0.041 0.000 2.239 32 M HA 0.102 4.582 4.480 -0.000 0.000 0.348 32 M C 0.685 177.015 176.300 0.050 0.000 1.239 32 M CA 1.517 56.846 55.300 0.048 0.000 1.114 32 M CB 0.149 32.773 32.600 0.039 0.000 1.641 32 M HN 0.844 nan 8.290 nan 0.000 0.453 33 G N 2.171 111.010 108.800 0.065 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 -0.009 174.928 174.900 0.062 0.000 0.983 33 G CA 0.155 45.296 45.100 0.068 0.000 0.676 33 G HN 0.705 nan 8.290 nan 0.000 0.528 34 Q N 0.145 119.978 119.800 0.056 0.000 2.535 34 Q HA 0.315 4.655 4.340 -0.000 0.000 0.228 34 Q C 0.453 176.482 176.000 0.047 0.000 1.062 34 Q CA -0.000 55.825 55.803 0.038 0.000 0.967 34 Q CB 0.416 29.165 28.738 0.019 0.000 1.273 34 Q HN 0.424 nan 8.270 nan 0.000 0.554 35 E N 1.106 121.325 120.200 0.032 0.000 2.105 35 E HA 0.196 4.546 4.350 -0.000 0.000 0.285 35 E C -0.706 175.909 176.600 0.025 0.000 1.055 35 E CA -0.277 56.149 56.400 0.043 0.000 0.843 35 E CB 0.745 30.463 29.700 0.029 0.000 1.067 35 E HN 0.196 nan 8.360 nan 0.000 0.398 36 V N 3.079 123.036 119.914 0.072 0.000 2.546 36 V HA 0.069 4.189 4.120 -0.000 0.000 0.284 36 V C 0.496 176.668 176.094 0.130 0.000 1.050 36 V CA -0.469 61.840 62.300 0.015 0.000 0.981 36 V CB 1.439 33.277 31.823 0.025 0.000 0.990 36 V HN 0.486 nan 8.190 nan 0.000 0.474 37 E N 3.246 123.466 120.200 0.033 0.000 2.103 37 E HA 0.399 4.749 4.350 -0.000 0.000 0.254 37 E C 0.706 177.382 176.600 0.126 0.000 0.940 37 E CA -0.197 56.258 56.400 0.092 0.000 0.771 37 E CB 0.755 30.473 29.700 0.029 0.000 1.153 37 E HN 0.744 nan 8.360 nan 0.000 0.428 38 G N 3.935 112.943 108.800 0.347 0.000 3.353 38 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.247 38 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.247 38 G C 0.120 175.159 174.900 0.233 0.000 1.025 38 G CA -0.238 45.066 45.100 0.340 0.000 1.863 38 G HN 0.479 nan 8.290 nan 0.000 0.635 39 D N -0.403 120.077 120.400 0.134 0.000 2.433 39 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 39 D C 1.264 177.603 176.300 0.064 0.000 1.114 39 D CA 0.271 54.339 54.000 0.113 0.000 0.837 39 D CB 0.770 41.626 40.800 0.093 0.000 0.984 39 D HN 0.155 nan 8.370 nan 0.000 0.505 40 T N 0.787 115.359 114.554 0.030 0.000 3.366 40 T HA 0.239 4.589 4.350 -0.000 0.000 0.249 40 T C 0.908 175.608 174.700 -0.001 0.000 1.028 40 T CA 0.217 62.324 62.100 0.012 0.000 0.938 40 T CB 0.035 68.902 68.868 -0.001 0.000 1.046 40 T HN 0.052 nan 8.240 nan 0.000 0.587 41 L N 0.308 121.550 121.223 0.032 0.000 2.613 41 L HA 0.329 4.669 4.340 -0.000 0.000 0.275 41 L C 1.705 178.682 176.870 0.179 0.000 1.453 41 L CA -0.639 54.252 54.840 0.084 0.000 0.725 41 L CB 0.475 42.511 42.059 -0.038 0.000 1.013 41 L HN 0.252 nan 8.230 nan 0.000 0.520 42 G N -0.594 108.263 108.800 0.096 0.000 2.549 42 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.222 42 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.222 42 G C 0.758 175.688 174.900 0.050 0.000 1.100 42 G CA 0.693 45.835 45.100 0.071 0.000 0.739 42 G HN 0.414 nan 8.290 nan 0.000 0.577 43 D N 0.983 121.422 120.400 0.064 0.000 1.409 43 D HA -0.075 4.565 4.640 -0.000 0.000 0.332 43 D C 2.142 178.353 176.300 -0.150 0.000 1.243 43 D CA 0.935 54.922 54.000 -0.021 0.000 1.026 43 D CB -0.329 40.469 40.800 -0.002 0.000 1.894 43 D HN 0.415 nan 8.370 nan 0.000 0.621 44 E N -0.444 119.513 120.200 -0.406 0.000 2.347 44 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 44 E C 0.247 176.346 176.600 -0.834 0.000 1.008 44 E CA 0.358 56.362 56.400 -0.660 0.000 0.852 44 E CB -0.167 28.993 29.700 -0.900 0.000 0.783 44 E HN 0.261 nan 8.360 nan 0.000 0.505 45 F N 1.778 121.564 119.950 -0.273 0.000 2.441 45 F HA 0.302 4.829 4.527 -0.000 0.000 0.337 45 F C -0.028 175.692 175.800 -0.134 0.000 1.182 45 F CA -0.771 56.958 58.000 -0.451 0.000 1.279 45 F CB 0.231 39.046 39.000 -0.308 0.000 1.614 45 F HN -0.374 nan 8.300 nan 0.000 0.574 46 K N 1.608 122.045 120.400 0.062 0.000 2.250 46 K HA 0.491 4.811 4.320 -0.000 0.000 0.280 46 K C 0.598 177.352 176.600 0.257 0.000 1.098 46 K CA -0.387 55.984 56.287 0.139 0.000 0.916 46 K CB 0.896 33.440 32.500 0.072 0.000 1.209 46 K HN 0.729 nan 8.250 nan 0.000 0.461 47 G N 2.747 111.703 108.800 0.259 0.000 2.623 47 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.281 47 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.281 47 G C -1.163 173.927 174.900 0.317 0.000 1.087 47 G CA -0.509 44.726 45.100 0.224 0.000 1.244 47 G HN 0.435 nan 8.290 nan 0.000 0.544 48 Y N -1.236 119.087 120.300 0.039 0.000 2.576 48 Y HA 0.694 5.244 4.550 -0.000 0.000 0.346 48 Y C 0.237 176.054 175.900 -0.139 0.000 1.018 48 Y CA -1.311 56.729 58.100 -0.100 0.000 1.050 48 Y CB 2.590 40.987 38.460 -0.105 0.000 1.280 48 Y HN 0.368 nan 8.280 nan 0.000 0.474 49 V N 3.973 123.743 119.914 -0.240 0.000 2.525 49 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 49 V C -1.076 174.866 176.094 -0.253 0.000 1.034 49 V CA -0.924 61.305 62.300 -0.118 0.000 0.863 49 V CB 0.899 32.684 31.823 -0.063 0.000 0.999 49 V HN 0.508 nan 8.190 nan 0.000 0.423 50 F N 2.162 122.173 119.950 0.102 0.000 2.613 50 F HA 0.688 5.215 4.527 -0.000 0.000 0.342 50 F C 0.284 176.139 175.800 0.092 0.000 1.066 50 F CA -1.146 56.930 58.000 0.126 0.000 1.002 50 F CB 1.488 40.589 39.000 0.168 0.000 1.319 50 F HN 0.156 nan 8.300 nan 0.000 0.495 51 K N 1.214 121.813 120.400 0.330 0.000 2.426 51 K HA 0.505 4.825 4.320 -0.000 0.000 0.254 51 K C -1.073 175.658 176.600 0.218 0.000 0.936 51 K CA -0.554 55.855 56.287 0.204 0.000 0.801 51 K CB 1.724 34.310 32.500 0.144 0.000 1.139 51 K HN 0.519 nan 8.250 nan 0.000 0.424 52 I N 4.006 124.682 120.570 0.177 0.000 2.460 52 I HA -0.056 4.114 4.170 -0.000 0.000 0.297 52 I C 1.449 177.639 176.117 0.122 0.000 1.139 52 I CA 0.020 61.425 61.300 0.175 0.000 1.340 52 I CB 0.552 38.649 38.000 0.162 0.000 1.444 52 I HN 0.769 nan 8.210 nan 0.000 0.557 53 A N 5.452 128.346 122.820 0.123 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 1.494 53.586 52.037 0.091 0.000 0.623 53 A CB -0.233 18.828 19.000 0.101 0.000 0.818 53 A HN 0.798 nan 8.150 nan 0.000 0.443 54 G N -3.970 104.855 108.800 0.040 0.000 2.451 54 G HA2 0.548 4.508 3.960 -0.000 0.000 0.292 54 G HA3 0.548 4.508 3.960 -0.000 0.000 0.292 54 G C -0.552 174.342 174.900 -0.011 0.000 1.427 54 G CA -0.018 45.093 45.100 0.019 0.000 0.792 54 G HN 0.951 nan 8.290 nan 0.000 0.498 55 G N -0.665 108.128 108.800 -0.011 0.000 2.533 55 G HA2 0.661 4.621 3.960 -0.000 0.000 0.304 55 G HA3 0.661 4.621 3.960 -0.000 0.000 0.304 55 G C -1.351 173.538 174.900 -0.019 0.000 1.263 55 G CA -0.633 44.448 45.100 -0.032 0.000 0.964 55 G HN 0.547 nan 8.290 nan 0.000 0.479 56 N N 0.483 119.162 118.700 -0.036 0.000 2.425 56 N HA 0.187 4.927 4.740 -0.000 0.000 0.289 56 N C -1.582 173.915 175.510 -0.022 0.000 1.074 56 N CA -0.505 52.541 53.050 -0.007 0.000 0.905 56 N CB 3.142 41.616 38.487 -0.022 0.000 1.586 56 N HN 0.545 nan 8.380 nan 0.000 0.490 57 D N 0.642 121.052 120.400 0.018 0.000 2.411 57 D HA 0.053 4.693 4.640 -0.000 0.000 0.251 57 D C 0.919 177.172 176.300 -0.078 0.000 1.201 57 D CA -0.191 53.789 54.000 -0.035 0.000 0.996 57 D CB 1.347 42.128 40.800 -0.033 0.000 1.101 57 D HN 0.285 nan 8.370 nan 0.000 0.504 58 K N 0.777 121.111 120.400 -0.110 0.000 2.574 58 K HA -0.098 4.222 4.320 -0.000 0.000 0.193 58 K C -0.372 176.145 176.600 -0.139 0.000 1.035 58 K CA 0.914 57.136 56.287 -0.109 0.000 0.982 58 K CB 0.070 32.508 32.500 -0.104 0.000 0.795 58 K HN 0.336 nan 8.250 nan 0.000 0.491 59 D N -0.303 119.975 120.400 -0.204 0.000 2.650 59 D HA 0.125 4.765 4.640 -0.000 0.000 0.265 59 D C 0.415 176.631 176.300 -0.141 0.000 1.339 59 D CA 0.308 54.136 54.000 -0.287 0.000 0.816 59 D CB 0.682 41.124 40.800 -0.597 0.000 1.091 59 D HN 0.306 nan 8.370 nan 0.000 0.483 60 G N 1.156 109.963 108.800 0.010 0.000 2.166 60 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 60 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 60 G C 0.038 175.142 174.900 0.340 0.000 0.986 60 G CA -0.249 44.936 45.100 0.143 0.000 0.683 60 G HN 0.231 nan 8.290 nan 0.000 0.527 61 F N 2.678 122.609 119.950 -0.030 0.000 2.413 61 F HA 0.380 4.907 4.527 -0.000 0.000 0.359 61 F C -0.869 174.912 175.800 -0.031 0.000 1.122 61 F CA -3.164 54.819 58.000 -0.029 0.000 1.160 61 F CB 0.787 39.770 39.000 -0.029 0.000 1.146 61 F HN -0.021 nan 8.300 nan 0.000 0.514 62 P HA 0.162 nan 4.420 nan 0.000 0.274 62 P C -0.376 176.936 177.300 0.020 0.000 1.256 62 P CA -0.294 62.826 63.100 0.033 0.000 0.795 62 P CB 1.184 32.885 31.700 0.002 0.000 1.038 63 M N 0.423 120.031 119.600 0.012 0.000 2.471 63 M HA 0.332 4.812 4.480 -0.000 0.000 0.309 63 M C 0.630 176.932 176.300 0.003 0.000 1.186 63 M CA -0.318 54.988 55.300 0.010 0.000 1.008 63 M CB 1.033 33.641 32.600 0.013 0.000 1.551 63 M HN 0.069 nan 8.290 nan 0.000 0.477 64 K N 2.488 122.889 120.400 0.001 0.000 2.579 64 K HA 0.233 4.553 4.320 -0.000 0.000 0.225 64 K C -1.065 175.544 176.600 0.015 0.000 0.992 64 K CA -0.571 55.718 56.287 0.003 0.000 1.018 64 K CB 1.422 33.907 32.500 -0.024 0.000 1.249 64 K HN 0.581 nan 8.250 nan 0.000 0.489 65 Q N 0.596 120.411 119.800 0.025 0.000 2.431 65 Q HA 0.012 4.352 4.340 -0.000 0.000 0.349 65 Q C 1.043 177.059 176.000 0.027 0.000 1.119 65 Q CA 2.373 58.193 55.803 0.028 0.000 1.065 65 Q CB 0.161 28.919 28.738 0.033 0.000 1.149 65 Q HN 0.878 nan 8.270 nan 0.000 0.403 66 G N 2.148 110.961 108.800 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 0.187 175.094 174.900 0.012 0.000 1.316 66 G CA -0.142 44.970 45.100 0.021 0.000 0.819 66 G HN 1.260 nan 8.290 nan 0.000 0.544 67 V N 4.337 124.254 119.914 0.005 0.000 2.032 67 V HA 0.372 4.492 4.120 -0.000 0.000 0.233 67 V C 1.115 177.210 176.094 0.001 0.000 1.578 67 V CA 0.639 62.936 62.300 -0.005 0.000 1.560 67 V CB -0.950 30.860 31.823 -0.021 0.000 1.556 67 V HN 0.392 nan 8.190 nan 0.000 0.496 68 M N 5.146 124.749 119.600 0.005 0.000 2.760 68 M HA 0.241 4.720 4.480 -0.000 0.000 0.314 68 M C -0.815 175.488 176.300 0.006 0.000 1.582 68 M CA 0.599 55.904 55.300 0.008 0.000 1.484 68 M CB 0.007 32.612 32.600 0.009 0.000 1.621 68 M HN 0.332 nan 8.290 nan 0.000 0.470 69 V N 2.988 122.906 119.914 0.006 0.000 2.775 69 V HA 0.193 4.313 4.120 -0.000 0.000 0.295 69 V C -0.065 176.034 176.094 0.009 0.000 1.226 69 V CA -0.829 61.474 62.300 0.006 0.000 0.934 69 V CB 2.217 34.041 31.823 0.002 0.000 1.056 69 V HN 0.745 nan 8.190 nan 0.000 0.436 70 R N 2.985 123.491 120.500 0.010 0.000 4.113 70 R HA 0.499 4.839 4.340 -0.000 0.000 0.179 70 R C 0.382 176.688 176.300 0.010 0.000 1.781 70 R CA 0.911 57.017 56.100 0.011 0.000 1.402 70 R CB -0.356 29.950 30.300 0.010 0.000 1.375 70 R HN 1.025 nan 8.270 nan 0.000 0.786 71 G N 0.978 109.786 108.800 0.014 0.000 2.340 71 G HA2 0.163 4.123 3.960 -0.000 0.000 0.299 71 G HA3 0.163 4.123 3.960 -0.000 0.000 0.299 71 G C -1.542 173.377 174.900 0.031 0.000 1.291 71 G CA -1.046 44.065 45.100 0.018 0.000 0.841 71 G HN 0.334 nan 8.290 nan 0.000 0.500 72 R N -0.628 119.899 120.500 0.045 0.000 2.312 72 R HA 0.680 5.020 4.340 -0.000 0.000 0.311 72 R C -0.604 175.719 176.300 0.039 0.000 1.004 72 R CA -0.560 55.583 56.100 0.071 0.000 0.902 72 R CB 1.981 32.365 30.300 0.141 0.000 1.073 72 R HN 0.321 nan 8.270 nan 0.000 0.457 73 V N 2.418 122.341 119.914 0.014 0.000 2.960 73 V HA 0.493 4.613 4.120 -0.000 0.000 0.315 73 V C -0.125 175.951 176.094 -0.030 0.000 1.087 73 V CA -1.051 61.244 62.300 -0.009 0.000 0.982 73 V CB 2.279 34.088 31.823 -0.023 0.000 1.039 73 V HN 0.651 nan 8.190 nan 0.000 0.437 74 R N 1.881 122.359 120.500 -0.037 0.000 2.343 74 R HA 0.789 5.129 4.340 -0.000 0.000 0.320 74 R C -1.500 174.754 176.300 -0.078 0.000 0.956 74 R CA -0.389 55.677 56.100 -0.057 0.000 0.836 74 R CB 1.169 31.450 30.300 -0.033 0.000 1.151 74 R HN 0.612 nan 8.270 nan 0.000 0.450 75 L N 3.531 124.684 121.223 -0.118 0.000 2.303 75 L HA 0.561 4.901 4.340 -0.000 0.000 0.256 75 L C -0.686 176.081 176.870 -0.171 0.000 1.034 75 L CA -1.211 53.544 54.840 -0.143 0.000 0.832 75 L CB 1.971 43.917 42.059 -0.187 0.000 1.403 75 L HN 0.400 nan 8.230 nan 0.000 0.419 76 L N 2.596 123.715 121.223 -0.174 0.000 2.264 76 L HA 0.460 4.799 4.340 -0.000 0.000 0.289 76 L C -0.673 176.016 176.870 -0.302 0.000 1.044 76 L CA -0.400 54.328 54.840 -0.188 0.000 0.807 76 L CB 1.155 43.144 42.059 -0.118 0.000 1.192 76 L HN 0.307 nan 8.230 nan 0.000 0.425 77 L N 2.584 123.530 121.223 -0.461 0.000 2.307 77 L HA 0.468 4.808 4.340 -0.000 0.000 0.282 77 L C 0.271 176.553 176.870 -0.980 0.000 1.051 77 L CA -0.069 54.321 54.840 -0.750 0.000 0.804 77 L CB 1.755 43.248 42.059 -0.944 0.000 1.197 77 L HN 0.579 nan 8.230 nan 0.000 0.431 78 S N 1.508 116.937 115.700 -0.452 0.000 2.704 78 S HA 0.352 4.822 4.470 -0.000 0.000 0.305 78 S C -0.319 174.291 174.600 0.017 0.000 1.107 78 S CA -0.726 57.339 58.200 -0.226 0.000 0.993 78 S CB 1.417 64.603 63.200 -0.023 0.000 1.110 78 S HN 0.618 nan 8.310 nan 0.000 0.534 79 E N 0.059 120.471 120.200 0.353 0.000 2.437 79 E HA 0.345 4.695 4.350 -0.000 0.000 0.263 79 E C 0.970 177.648 176.600 0.129 0.000 1.030 79 E CA 1.036 57.684 56.400 0.413 0.000 0.934 79 E CB 0.244 30.088 29.700 0.240 0.000 0.943 79 E HN 1.013 nan 8.360 nan 0.000 0.444 80 G N 1.750 110.621 108.800 0.118 0.000 2.179 80 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 80 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 80 G C 0.016 174.874 174.900 -0.070 0.000 0.990 80 G CA -0.290 44.792 45.100 -0.030 0.000 0.646 80 G HN 0.584 nan 8.290 nan 0.000 0.517 81 H N 0.845 120.000 119.070 0.142 0.000 2.544 81 H HA 0.704 5.260 4.556 -0.000 0.000 0.342 81 H C 0.715 176.120 175.328 0.129 0.000 1.185 81 H CA 0.375 56.480 56.048 0.095 0.000 1.264 81 H CB 1.628 31.398 29.762 0.013 0.000 1.607 81 H HN 0.428 nan 8.280 nan 0.000 0.550 82 S N -0.925 114.914 115.700 0.231 0.000 2.654 82 S HA 0.270 4.740 4.470 -0.000 0.000 0.283 82 S C 0.518 175.178 174.600 0.100 0.000 1.180 82 S CA -0.267 58.009 58.200 0.126 0.000 1.021 82 S CB 0.828 64.074 63.200 0.076 0.000 1.018 82 S HN 0.845 nan 8.310 nan 0.000 0.532 83 C N -0.458 118.873 119.300 0.052 0.000 4.392 83 C HA -0.138 4.322 4.460 -0.000 0.000 0.280 83 C C -0.241 174.791 174.990 0.069 0.000 1.381 83 C CA 0.536 59.559 59.018 0.008 0.000 1.871 83 C CB -3.207 24.505 27.740 -0.047 0.000 1.323 83 C HN 0.891 nan 8.230 nan 0.000 0.772 84 F N 0.865 120.766 119.950 -0.081 0.000 2.585 84 F HA 0.600 5.127 4.527 -0.000 0.000 0.319 84 F C -0.036 175.710 175.800 -0.089 0.000 1.165 84 F CA -0.245 57.691 58.000 -0.106 0.000 0.949 84 F CB 1.277 40.241 39.000 -0.060 0.000 1.218 84 F HN 0.050 nan 8.300 nan 0.000 0.453 85 T N 3.888 117.965 114.554 -0.794 0.000 2.945 85 T HA 0.547 4.897 4.350 -0.000 0.000 0.286 85 T C 0.111 174.206 174.700 -1.008 0.000 1.025 85 T CA -0.505 61.192 62.100 -0.671 0.000 1.039 85 T CB 1.713 70.368 68.868 -0.356 0.000 1.068 85 T HN 0.591 nan 8.240 nan 0.000 0.497 86 S N 1.077 116.477 115.700 -0.501 0.000 2.307 86 S HA 0.677 5.146 4.470 -0.000 0.000 0.252 86 S C -0.114 174.612 174.600 0.211 0.000 1.204 86 S CA -0.704 57.373 58.200 -0.206 0.000 1.018 86 S CB 0.046 63.204 63.200 -0.069 0.000 1.077 86 S HN 0.592 nan 8.310 nan 0.000 0.454 87 R N 1.275 121.903 120.500 0.214 0.000 1.950 87 R HA -0.049 4.291 4.340 -0.000 0.000 0.375 87 R C -1.313 174.966 176.300 -0.035 0.000 0.996 87 R CA 0.251 56.426 56.100 0.125 0.000 0.562 87 R CB -1.682 28.736 30.300 0.196 0.000 1.867 87 R HN 0.845 nan 8.270 nan 0.000 0.438 88 R N 1.381 121.869 120.500 -0.019 0.000 1.527 88 R HA -0.132 4.208 4.340 -0.000 0.000 0.409 88 R C -0.562 175.750 176.300 0.020 0.000 1.220 88 R CA 0.907 56.976 56.100 -0.051 0.000 0.785 88 R CB -1.071 29.133 30.300 -0.160 0.000 2.676 88 R HN 0.868 nan 8.270 nan 0.000 0.498 89 S N 3.110 118.839 115.700 0.049 0.000 2.711 89 S HA 0.241 4.711 4.470 -0.000 0.000 0.320 89 S C 1.406 176.074 174.600 0.113 0.000 1.240 89 S CA 0.715 58.970 58.200 0.091 0.000 1.034 89 S CB 1.205 64.440 63.200 0.058 0.000 0.741 89 S HN 2.081 nan 8.310 nan 0.000 0.496 90 G N 1.762 110.670 108.800 0.179 0.000 2.136 90 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 90 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 90 G C -0.031 175.037 174.900 0.279 0.000 0.989 90 G CA 0.128 45.335 45.100 0.179 0.000 0.682 90 G HN 0.980 nan 8.290 nan 0.000 0.522 91 F N 2.873 122.948 119.950 0.208 0.000 2.754 91 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 91 F C 1.675 177.656 175.800 0.303 0.000 1.234 91 F CA -0.435 57.707 58.000 0.236 0.000 1.460 91 F CB -0.560 38.564 39.000 0.206 0.000 1.120 91 F HN 0.367 nan 8.300 nan 0.000 0.592 92 R N 1.520 122.250 120.500 0.385 0.000 2.652 92 R HA -0.105 4.235 4.340 -0.000 0.000 0.266 92 R C 0.054 176.425 176.300 0.118 0.000 0.866 92 R CA 0.671 56.826 56.100 0.092 0.000 1.107 92 R CB -0.129 30.199 30.300 0.047 0.000 0.884 92 R HN 0.131 nan 8.270 nan 0.000 0.421 93 K N 1.896 122.263 120.400 -0.056 0.000 2.502 93 K HA 0.278 4.598 4.320 -0.000 0.000 0.257 93 K C -1.193 175.354 176.600 -0.088 0.000 0.938 93 K CA -0.990 55.291 56.287 -0.011 0.000 0.819 93 K CB 1.681 34.188 32.500 0.012 0.000 1.333 93 K HN 0.370 nan 8.250 nan 0.000 0.434 94 R N 2.486 122.959 120.500 -0.046 0.000 2.408 94 R HA 0.273 4.613 4.340 -0.000 0.000 0.308 94 R C -1.011 175.244 176.300 -0.075 0.000 1.210 94 R CA -0.367 55.693 56.100 -0.066 0.000 1.115 94 R CB 0.043 30.322 30.300 -0.034 0.000 1.127 94 R HN 0.454 nan 8.270 nan 0.000 0.523 95 K N 1.217 121.547 120.400 -0.117 0.000 2.156 95 K HA 0.409 4.729 4.320 -0.000 0.000 0.254 95 K C -1.035 175.464 176.600 -0.169 0.000 0.950 95 K CA -0.612 55.594 56.287 -0.136 0.000 0.849 95 K CB 1.469 33.890 32.500 -0.132 0.000 1.100 95 K HN 0.457 nan 8.250 nan 0.000 0.434 96 S N 1.474 117.042 115.700 -0.220 0.000 2.475 96 S HA 0.791 5.261 4.470 -0.000 0.000 0.298 96 S C -0.623 173.736 174.600 -0.402 0.000 1.119 96 S CA -0.717 57.351 58.200 -0.220 0.000 1.085 96 S CB 1.338 64.478 63.200 -0.100 0.000 1.028 96 S HN 0.258 nan 8.310 nan 0.000 0.489 97 V N 1.675 121.446 119.914 -0.239 0.000 3.078 97 V HA 0.618 4.738 4.120 -0.000 0.000 0.311 97 V C -0.372 175.705 176.094 -0.028 0.000 1.138 97 V CA -1.124 61.046 62.300 -0.217 0.000 1.007 97 V CB 2.328 34.046 31.823 -0.174 0.000 1.045 97 V HN 0.995 nan 8.190 nan 0.000 0.432 98 R N 1.722 122.247 120.500 0.042 0.000 2.340 98 R HA 0.553 4.893 4.340 -0.000 0.000 0.300 98 R C 0.547 176.865 176.300 0.031 0.000 1.069 98 R CA 0.541 56.692 56.100 0.085 0.000 0.984 98 R CB 0.589 30.962 30.300 0.123 0.000 1.003 98 R HN 1.004 nan 8.270 nan 0.000 0.459 99 G N 1.972 110.788 108.800 0.027 0.000 2.777 99 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.286 99 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.286 99 G C 0.807 175.715 174.900 0.013 0.000 1.283 99 G CA 0.127 45.234 45.100 0.013 0.000 1.060 99 G HN 0.897 nan 8.290 nan 0.000 0.641 100 C N -0.830 118.478 119.300 0.012 0.000 2.527 100 C HA 0.344 4.803 4.460 -0.000 0.000 0.280 100 C C 1.083 176.086 174.990 0.021 0.000 1.353 100 C CA -0.598 58.430 59.018 0.016 0.000 1.749 100 C CB -1.003 26.746 27.740 0.016 0.000 2.088 100 C HN 0.423 nan 8.230 nan 0.000 0.508 101 I N 3.092 123.673 120.570 0.019 0.000 2.496 101 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 101 I C 0.300 176.431 176.117 0.024 0.000 1.080 101 I CA 0.249 61.563 61.300 0.023 0.000 1.404 101 I CB 0.752 38.763 38.000 0.018 0.000 1.403 101 I HN -0.026 nan 8.210 nan 0.000 0.539 102 V N 6.014 125.949 119.914 0.035 0.000 2.614 102 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 102 V C 0.790 176.901 176.094 0.028 0.000 1.049 102 V CA -0.263 62.058 62.300 0.034 0.000 1.038 102 V CB 0.933 32.800 31.823 0.074 0.000 0.980 102 V HN 0.998 nan 8.190 nan 0.000 0.481 103 G N 3.718 112.522 108.800 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 -2.134 172.758 174.900 -0.014 0.000 1.355 103 G CA -0.981 44.121 45.100 0.003 0.000 0.903 103 G HN 0.455 nan 8.290 nan 0.000 0.474 104 P HA -0.047 nan 4.420 nan 0.000 0.225 104 P C 0.648 177.924 177.300 -0.039 0.000 1.148 104 P CA 1.050 64.137 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 -1.583 118.795 120.400 -0.037 0.000 2.348 105 D HA -0.039 4.601 4.640 -0.000 0.000 0.216 105 D C 0.815 177.077 176.300 -0.062 0.000 0.970 105 D CA 0.332 54.304 54.000 -0.047 0.000 0.889 105 D CB -0.353 40.424 40.800 -0.038 0.000 0.912 105 D HN 0.140 nan 8.370 nan 0.000 0.524 106 M N 1.217 120.775 119.600 -0.070 0.000 2.219 106 M HA 0.108 4.588 4.480 -0.000 0.000 0.353 106 M C 1.318 177.541 176.300 -0.127 0.000 1.304 106 M CA 0.093 55.334 55.300 -0.097 0.000 1.115 106 M CB 1.889 34.418 32.600 -0.119 0.000 1.664 106 M HN -0.067 nan 8.290 nan 0.000 0.459 107 R N 3.274 123.698 120.500 -0.126 0.000 2.103 107 R HA 0.231 4.571 4.340 -0.000 0.000 0.212 107 R C -0.495 175.694 176.300 -0.186 0.000 1.107 107 R CA 1.079 57.100 56.100 -0.130 0.000 1.025 107 R CB 0.343 30.586 30.300 -0.095 0.000 0.929 107 R HN 0.479 nan 8.270 nan 0.000 0.456 108 V N 2.192 121.988 119.914 -0.195 0.000 2.483 108 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 108 V C -0.872 175.036 176.094 -0.310 0.000 1.027 108 V CA -0.779 61.368 62.300 -0.255 0.000 0.855 108 V CB 1.971 33.707 31.823 -0.146 0.000 0.995 108 V HN 0.117 nan 8.190 nan 0.000 0.424 109 L N 4.290 125.192 121.223 -0.535 0.000 2.325 109 L HA 0.767 5.107 4.340 -0.000 0.000 0.281 109 L C 0.427 177.099 176.870 -0.329 0.000 1.004 109 L CA -0.498 54.062 54.840 -0.467 0.000 0.823 109 L CB 1.879 43.530 42.059 -0.680 0.000 1.236 109 L HN 0.761 nan 8.230 nan 0.000 0.415 110 A N 5.347 128.098 122.820 -0.115 0.000 2.322 110 A HA 0.820 5.140 4.320 -0.000 0.000 0.269 110 A C -0.591 177.047 177.584 0.089 0.000 1.094 110 A CA -0.281 51.758 52.037 0.004 0.000 0.807 110 A CB 0.752 19.770 19.000 0.030 0.000 1.047 110 A HN 0.687 nan 8.150 nan 0.000 0.487 111 L N 0.410 121.740 121.223 0.178 0.000 2.393 111 L HA 0.509 4.849 4.340 -0.000 0.000 0.260 111 L C -0.345 176.720 176.870 0.324 0.000 1.002 111 L CA -0.481 54.528 54.840 0.282 0.000 0.818 111 L CB 2.281 44.531 42.059 0.318 0.000 1.369 111 L HN 0.845 nan 8.230 nan 0.000 0.412 112 Q N 2.086 122.092 119.800 0.344 0.000 2.341 112 Q HA 0.500 4.840 4.340 -0.000 0.000 0.268 112 Q C -1.062 175.112 176.000 0.290 0.000 1.013 112 Q CA -0.579 55.389 55.803 0.275 0.000 0.798 112 Q CB 1.815 30.660 28.738 0.178 0.000 1.253 112 Q HN 0.528 nan 8.270 nan 0.000 0.457 113 I N 5.015 125.752 120.570 0.279 0.000 2.483 113 I HA -0.040 4.130 4.170 -0.000 0.000 0.291 113 I C 0.893 177.065 176.117 0.092 0.000 1.112 113 I CA -0.163 61.212 61.300 0.124 0.000 1.350 113 I CB 0.641 38.772 38.000 0.219 0.000 1.419 113 I HN 0.592 nan 8.210 nan 0.000 0.523 114 V N 5.977 125.872 119.914 -0.032 0.000 2.278 114 V HA -0.032 4.088 4.120 -0.000 0.000 0.238 114 V C 0.679 176.736 176.094 -0.061 0.000 1.039 114 V CA 1.069 63.357 62.300 -0.020 0.000 1.017 114 V CB -0.383 31.427 31.823 -0.021 0.000 0.657 114 V HN 0.640 nan 8.190 nan 0.000 0.462 115 K N 1.690 121.992 120.400 -0.164 0.000 2.559 115 K HA 0.375 4.695 4.320 -0.000 0.000 0.249 115 K C -0.567 175.761 176.600 -0.453 0.000 0.958 115 K CA -0.397 55.762 56.287 -0.212 0.000 0.901 115 K CB 1.514 33.928 32.500 -0.143 0.000 1.124 115 K HN 0.435 nan 8.250 nan 0.000 0.437 116 K N 0.697 120.741 120.400 -0.592 0.000 2.168 116 K HA 0.479 4.799 4.320 -0.000 0.000 0.258 116 K C 0.178 176.276 176.600 -0.837 0.000 1.010 116 K CA -0.741 54.793 56.287 -1.256 0.000 0.929 116 K CB 0.922 32.857 32.500 -0.942 0.000 0.998 116 K HN 0.504 nan 8.250 nan 0.000 0.479 117 G N 0.299 108.566 108.800 -0.887 0.000 2.702 117 G HA2 0.244 4.204 3.960 -0.000 0.000 0.254 117 G HA3 0.244 4.204 3.960 -0.000 0.000 0.254 117 G C 0.815 175.705 174.900 -0.017 0.000 1.380 117 G CA -0.786 44.216 45.100 -0.163 0.000 1.042 117 G HN 0.369 nan 8.290 nan 0.000 0.557 118 V N 1.172 121.112 119.914 0.043 0.000 2.332 118 V HA -0.048 4.072 4.120 -0.000 0.000 0.248 118 V C 2.260 178.392 176.094 0.063 0.000 1.055 118 V CA 1.633 63.953 62.300 0.034 0.000 1.038 118 V CB -1.432 30.408 31.823 0.029 0.000 0.651 118 V HN 0.831 nan 8.190 nan 0.000 0.450 119 A N 0.721 123.620 122.820 0.133 0.000 2.521 119 A HA 0.187 4.507 4.320 -0.000 0.000 0.237 119 A C 0.359 178.009 177.584 0.109 0.000 1.087 119 A CA 0.397 52.492 52.037 0.096 0.000 0.777 119 A CB 0.020 19.053 19.000 0.054 0.000 1.035 119 A HN 0.461 nan 8.150 nan 0.000 0.510 120 E N 0.190 120.394 120.200 0.006 0.000 2.260 120 E HA 0.474 4.824 4.350 -0.000 0.000 0.266 120 E C -1.543 175.016 176.600 -0.068 0.000 0.887 120 E CA -0.385 56.013 56.400 -0.003 0.000 0.777 120 E CB 1.580 31.268 29.700 -0.018 0.000 1.205 120 E HN 0.428 nan 8.360 nan 0.000 0.414 121 I N 3.537 124.075 120.570 -0.054 0.000 2.392 121 I HA 0.062 4.232 4.170 -0.000 0.000 0.295 121 I C 1.668 177.759 176.117 -0.044 0.000 0.985 121 I CA -0.309 60.935 61.300 -0.094 0.000 1.221 121 I CB 1.036 38.985 38.000 -0.085 0.000 1.366 121 I HN 0.401 nan 8.210 nan 0.000 0.467 122 D N 4.578 124.953 120.400 -0.042 0.000 2.078 122 D HA -0.165 4.475 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 1.640 55.629 54.000 -0.017 0.000 0.827 122 D CB -0.697 40.092 40.800 -0.018 0.000 0.975 122 D HN 0.657 nan 8.370 nan 0.000 0.451 123 G N 0.714 109.525 108.800 0.018 0.000 2.485 123 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.221 123 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.221 123 G C 1.965 176.902 174.900 0.062 0.000 1.115 123 G CA 0.999 46.125 45.100 0.044 0.000 0.751 123 G HN 0.322 nan 8.290 nan 0.000 0.567 124 L N -0.283 120.968 121.223 0.046 0.000 2.116 124 L HA 0.057 4.396 4.340 -0.000 0.000 0.200 124 L C 2.953 179.834 176.870 0.018 0.000 1.084 124 L CA 1.403 56.267 54.840 0.039 0.000 0.766 124 L CB -0.862 41.177 42.059 -0.033 0.000 0.930 124 L HN 0.025 nan 8.230 nan 0.000 0.453 125 T N -1.328 113.205 114.554 -0.034 0.000 3.035 125 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 125 T C 1.705 176.422 174.700 0.029 0.000 1.109 125 T CA 1.151 63.242 62.100 -0.015 0.000 1.119 125 T CB -0.179 68.665 68.868 -0.041 0.000 0.900 125 T HN 0.257 nan 8.240 nan 0.000 0.503 126 T N 1.741 116.313 114.554 0.030 0.000 3.085 126 T HA 0.106 4.456 4.350 -0.000 0.000 0.263 126 T C 0.886 175.614 174.700 0.047 0.000 1.127 126 T CA 0.195 62.314 62.100 0.032 0.000 1.103 126 T CB -0.088 68.795 68.868 0.025 0.000 0.921 126 T HN 0.168 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 0.385 4.505 4.120 -0.000 0.000 0.297 127 V C 0.368 176.506 176.094 0.073 0.000 1.060 127 V CA -0.164 62.181 62.300 0.076 0.000 1.038 127 V CB 1.449 33.332 31.823 0.099 0.000 1.003 127 V HN 0.153 nan 8.190 nan 0.000 0.481 128 T N 4.769 119.356 114.554 0.055 0.000 3.305 128 T HA 0.342 4.692 4.350 -0.000 0.000 0.309 128 T C -0.595 174.126 174.700 0.035 0.000 0.889 128 T CA -0.365 61.760 62.100 0.043 0.000 1.386 128 T CB 0.042 68.930 68.868 0.033 0.000 0.929 128 T HN 0.352 nan 8.240 nan 0.000 0.538 129 L N 4.205 125.448 121.223 0.034 0.000 2.319 129 L HA 0.365 4.705 4.340 -0.000 0.000 0.280 129 L C -1.155 175.728 176.870 0.021 0.000 1.099 129 L CA -1.575 53.282 54.840 0.029 0.000 0.828 129 L CB 0.525 42.601 42.059 0.029 0.000 1.150 129 L HN 0.319 nan 8.230 nan 0.000 0.442 130 P HA 0.109 nan 4.420 nan 0.000 0.212 130 P C -0.567 176.746 177.300 0.022 0.000 1.816 130 P CA -0.713 62.400 63.100 0.020 0.000 0.944 130 P CB -0.232 31.482 31.700 0.024 0.000 1.896 131 R N 0.195 120.705 120.500 0.018 0.000 2.669 131 R HA -0.141 4.199 4.340 -0.000 0.000 0.283 131 R C 1.060 177.375 176.300 0.024 0.000 0.851 131 R CA 0.110 56.221 56.100 0.019 0.000 1.126 131 R CB -0.021 30.287 30.300 0.012 0.000 0.883 131 R HN -0.004 nan 8.270 nan 0.000 0.418 132 K N 4.008 124.426 120.400 0.030 0.000 2.116 132 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 132 K C 0.321 176.943 176.600 0.037 0.000 1.052 132 K CA 1.091 57.401 56.287 0.038 0.000 0.952 132 K CB 0.301 32.830 32.500 0.048 0.000 0.729 132 K HN 0.671 nan 8.250 nan 0.000 0.446 133 L N 2.005 123.247 121.223 0.033 0.000 2.363 133 L HA 0.309 4.649 4.340 -0.000 0.000 0.286 133 L C 0.637 177.528 176.870 0.035 0.000 1.106 133 L CA -0.715 54.145 54.840 0.033 0.000 0.859 133 L CB 0.716 42.792 42.059 0.028 0.000 1.223 133 L HN 0.175 nan 8.230 nan 0.000 0.446 134 G N 3.816 112.642 108.800 0.043 0.000 2.476 134 G HA2 0.444 4.404 3.960 -0.000 0.000 0.269 134 G HA3 0.444 4.404 3.960 -0.000 0.000 0.269 134 G C -2.164 172.769 174.900 0.056 0.000 1.195 134 G CA -0.962 44.175 45.100 0.061 0.000 0.843 134 G HN 0.440 nan 8.290 nan 0.000 0.545 135 P HA -0.085 nan 4.420 nan 0.000 0.268 135 P C -0.134 177.178 177.300 0.020 0.000 1.171 135 P CA 0.445 63.574 63.100 0.048 0.000 0.761 135 P CB 1.025 32.769 31.700 0.073 0.000 0.786 136 K N 1.011 121.415 120.400 0.007 0.000 2.529 136 K HA 0.096 4.416 4.320 -0.000 0.000 0.215 136 K C 0.808 177.400 176.600 -0.014 0.000 1.286 136 K CA -0.294 55.989 56.287 -0.006 0.000 0.997 136 K CB 0.707 33.207 32.500 0.001 0.000 1.063 136 K HN 0.300 nan 8.250 nan 0.000 0.590 137 R N 0.484 120.978 120.500 -0.010 0.000 2.297 137 R HA 0.299 4.639 4.340 -0.000 0.000 0.308 137 R C 0.865 177.152 176.300 -0.022 0.000 1.029 137 R CA 0.533 56.625 56.100 -0.014 0.000 0.929 137 R CB 1.225 31.521 30.300 -0.007 0.000 1.046 137 R HN 0.166 nan 8.270 nan 0.000 0.461 138 A N 4.718 127.521 122.820 -0.029 0.000 1.909 138 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 138 A C 1.560 179.125 177.584 -0.033 0.000 1.223 138 A CA 2.148 54.162 52.037 -0.039 0.000 0.658 138 A CB -0.679 18.302 19.000 -0.033 0.000 0.831 138 A HN 0.929 nan 8.150 nan 0.000 0.462 139 N N 0.063 118.752 118.700 -0.018 0.000 2.120 139 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 139 N C 1.393 176.905 175.510 0.003 0.000 1.024 139 N CA 1.515 54.561 53.050 -0.007 0.000 0.852 139 N CB -0.576 37.910 38.487 -0.003 0.000 1.003 139 N HN 0.522 nan 8.380 nan 0.000 0.424 140 N N 1.431 120.134 118.700 0.005 0.000 2.244 140 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 140 N C 1.946 177.479 175.510 0.037 0.000 1.016 140 N CA 0.334 53.397 53.050 0.022 0.000 0.866 140 N CB -0.208 38.291 38.487 0.020 0.000 0.980 140 N HN 0.313 nan 8.380 nan 0.000 0.430 141 I N 1.928 122.498 120.570 -0.001 0.000 2.058 141 I HA -0.338 3.831 4.170 -0.000 0.000 0.235 141 I C 2.389 178.502 176.117 -0.006 0.000 1.053 141 I CA 1.425 62.699 61.300 -0.044 0.000 1.313 141 I CB -0.350 37.556 38.000 -0.157 0.000 1.039 141 I HN 0.235 nan 8.210 nan 0.000 0.396 142 K N 1.515 121.893 120.400 -0.038 0.000 2.127 142 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 142 K C 1.907 178.566 176.600 0.099 0.000 1.047 142 K CA 1.727 58.022 56.287 0.014 0.000 0.927 142 K CB -0.504 31.992 32.500 -0.006 0.000 0.716 142 K HN 0.264 nan 8.250 nan 0.000 0.450 143 K N 0.269 120.716 120.400 0.079 0.000 2.286 143 K HA -0.132 4.187 4.320 -0.000 0.000 0.203 143 K C 1.965 178.632 176.600 0.111 0.000 1.045 143 K CA 1.204 57.538 56.287 0.078 0.000 0.935 143 K CB -0.142 32.389 32.500 0.053 0.000 0.737 143 K HN 0.165 nan 8.250 nan 0.000 0.460 144 L N -0.814 120.533 121.223 0.206 0.000 2.298 144 L HA 0.102 4.442 4.340 -0.000 0.000 0.209 144 L C 1.182 178.155 176.870 0.173 0.000 1.084 144 L CA 1.401 56.362 54.840 0.202 0.000 0.816 144 L CB 0.067 42.294 42.059 0.280 0.000 0.967 144 L HN -0.054 nan 8.230 nan 0.000 0.460 145 F N -0.040 119.907 119.950 -0.005 0.000 2.727 145 F HA 0.558 5.085 4.527 -0.000 0.000 0.302 145 F C 1.726 177.523 175.800 -0.004 0.000 1.097 145 F CA 0.100 58.097 58.000 -0.005 0.000 1.330 145 F CB -0.405 38.592 39.000 -0.005 0.000 1.084 145 F HN 0.219 nan 8.300 nan 0.000 0.578 146 G N 0.610 109.511 108.800 0.169 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 -0.212 174.737 174.900 0.082 0.000 1.374 146 G CA -0.527 44.629 45.100 0.093 0.000 0.982 146 G HN 0.238 nan 8.290 nan 0.000 0.563 147 L N 0.015 121.277 121.223 0.065 0.000 3.121 147 L HA -0.160 4.180 4.340 -0.000 0.000 0.581 147 L C 0.951 177.837 176.870 0.026 0.000 1.002 147 L CA 0.661 55.525 54.840 0.040 0.000 1.291 147 L CB -0.933 41.144 42.059 0.031 0.000 1.409 147 L HN 0.771 nan 8.230 nan 0.000 0.691 148 K N 2.490 122.901 120.400 0.019 0.000 2.159 148 K HA -0.000 4.320 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 0.145 56.440 56.287 0.014 0.000 0.856 148 K CB 0.566 33.072 32.500 0.011 0.000 1.072 148 K HN 0.486 nan 8.250 nan 0.000 0.514 149 K N 1.279 121.683 120.400 0.006 0.000 2.001 149 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 149 K C 1.502 178.102 176.600 -0.000 0.000 1.050 149 K CA 2.052 58.341 56.287 0.002 0.000 0.934 149 K CB -0.074 32.428 32.500 0.003 0.000 0.718 149 K HN 0.508 nan 8.250 nan 0.000 0.443 150 E N 1.462 121.662 120.200 0.001 0.000 2.370 150 E HA -0.217 4.133 4.350 -0.000 0.000 0.205 150 E C -0.228 176.370 176.600 -0.003 0.000 1.037 150 E CA 0.924 57.324 56.400 -0.000 0.000 0.845 150 E CB -0.878 28.823 29.700 0.002 0.000 0.753 150 E HN 0.407 nan 8.360 nan 0.000 0.507 151 D N 3.022 123.420 120.400 -0.003 0.000 2.502 151 D HA 0.011 4.651 4.640 -0.000 0.000 0.249 151 D C -0.251 176.041 176.300 -0.013 0.000 1.188 151 D CA 0.554 54.550 54.000 -0.007 0.000 0.890 151 D CB 0.280 41.075 40.800 -0.008 0.000 1.140 151 D HN 0.048 nan 8.370 nan 0.000 0.505 152 D N 3.290 123.682 120.400 -0.013 0.000 2.378 152 D HA -0.012 4.628 4.640 -0.000 0.000 0.238 152 D C -0.839 175.446 176.300 -0.024 0.000 1.180 152 D CA -0.822 53.169 54.000 -0.016 0.000 0.895 152 D CB 0.563 41.355 40.800 -0.012 0.000 1.192 152 D HN 0.178 nan 8.370 nan 0.000 0.438 153 P HA -0.193 nan 4.420 nan 0.000 0.212 153 P C 1.555 178.832 177.300 -0.039 0.000 1.178 153 P CA 1.304 64.384 63.100 -0.033 0.000 0.915 153 P CB 0.099 31.783 31.700 -0.026 0.000 0.788 154 I N -0.831 119.721 120.570 -0.030 0.000 2.358 154 I HA -0.269 3.901 4.170 -0.000 0.000 0.257 154 I C 2.773 178.867 176.117 -0.037 0.000 1.123 154 I CA 1.173 62.455 61.300 -0.030 0.000 1.393 154 I CB -0.733 37.254 38.000 -0.021 0.000 1.073 154 I HN -0.044 nan 8.210 nan 0.000 0.437 155 L N 0.689 121.889 121.223 -0.038 0.000 1.994 155 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 155 L C 2.538 179.362 176.870 -0.076 0.000 1.071 155 L CA 1.712 56.526 54.840 -0.043 0.000 0.745 155 L CB -0.150 41.888 42.059 -0.034 0.000 0.892 155 L HN 0.151 nan 8.230 nan 0.000 0.431 156 I N -0.695 119.821 120.570 -0.091 0.000 2.454 156 I HA -0.299 3.871 4.170 -0.000 0.000 0.254 156 I C 2.401 178.436 176.117 -0.136 0.000 1.156 156 I CA 1.034 62.250 61.300 -0.140 0.000 1.433 156 I CB -0.394 37.534 38.000 -0.119 0.000 1.082 156 I HN 0.248 nan 8.210 nan 0.000 0.432 157 K N 1.406 121.752 120.400 -0.089 0.000 2.009 157 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 157 K C 1.866 178.420 176.600 -0.076 0.000 1.049 157 K CA 1.490 57.733 56.287 -0.073 0.000 0.929 157 K CB -0.097 32.374 32.500 -0.049 0.000 0.714 157 K HN 0.273 nan 8.250 nan 0.000 0.440 158 K N 0.489 120.849 120.400 -0.067 0.000 2.444 158 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 158 K C 1.496 178.056 176.600 -0.067 0.000 1.024 158 K CA 0.697 56.953 56.287 -0.053 0.000 1.077 158 K CB 0.465 32.947 32.500 -0.031 0.000 0.833 158 K HN 0.131 nan 8.250 nan 0.000 0.517 159 S N -0.563 115.057 115.700 -0.133 0.000 2.556 159 S HA 0.088 4.558 4.470 -0.000 0.000 0.216 159 S C 1.089 175.442 174.600 -0.411 0.000 0.970 159 S CA -0.542 57.525 58.200 -0.222 0.000 0.912 159 S CB -0.205 62.816 63.200 -0.299 0.000 0.790 159 S HN -0.126 nan 8.310 nan 0.000 0.504 160 V N 1.774 121.535 119.914 -0.254 0.000 3.950 160 V HA 0.348 4.468 4.120 -0.000 0.000 0.265 160 V C 0.566 176.639 176.094 -0.035 0.000 0.909 160 V CA -0.387 61.789 62.300 -0.206 0.000 0.910 160 V CB -0.080 31.675 31.823 -0.115 0.000 1.213 160 V HN 0.450 nan 8.190 nan 0.000 0.409 161 I N -0.571 120.009 120.570 0.017 0.000 2.828 161 I HA 0.630 4.800 4.170 -0.000 0.000 0.302 161 I C -0.387 175.737 176.117 0.012 0.000 1.101 161 I CA -0.684 60.654 61.300 0.064 0.000 1.031 161 I CB 2.119 40.184 38.000 0.109 0.000 1.231 161 I HN 0.472 nan 8.210 nan 0.000 0.427 162 R N 2.364 122.862 120.500 -0.004 0.000 2.867 162 R HA 0.773 5.113 4.340 -0.000 0.000 0.268 162 R C -1.153 175.102 176.300 -0.075 0.000 1.014 162 R CA -1.110 54.962 56.100 -0.045 0.000 0.946 162 R CB 2.519 32.787 30.300 -0.054 0.000 1.208 162 R HN 0.655 nan 8.270 nan 0.000 0.477 163 R N -0.217 120.195 120.500 -0.147 0.000 2.575 163 R HA 0.505 4.845 4.340 -0.000 0.000 0.293 163 R C -1.375 174.652 176.300 -0.454 0.000 0.983 163 R CA -0.650 55.322 56.100 -0.214 0.000 0.887 163 R CB 2.068 32.277 30.300 -0.152 0.000 1.184 163 R HN 0.448 nan 8.270 nan 0.000 0.445 164 T N 4.076 118.407 114.554 -0.371 0.000 2.888 164 T HA 0.709 5.059 4.350 -0.000 0.000 0.284 164 T C -0.969 173.544 174.700 -0.311 0.000 1.017 164 T CA -0.420 61.413 62.100 -0.446 0.000 1.022 164 T CB 0.804 69.562 68.868 -0.184 0.000 1.013 164 T HN 0.498 nan 8.240 nan 0.000 0.465 165 F N -0.932 119.023 119.950 0.008 0.000 2.713 165 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 165 F C -1.195 174.609 175.800 0.007 0.000 1.141 165 F CA -1.971 56.033 58.000 0.008 0.000 0.939 165 F CB 0.957 39.962 39.000 0.008 0.000 1.325 165 F HN 0.256 nan 8.300 nan 0.000 0.453 166 K N 1.168 121.742 120.400 0.290 0.000 2.206 166 K HA 0.632 4.952 4.320 -0.000 0.000 0.264 166 K C -0.622 175.997 176.600 0.031 0.000 0.967 166 K CA -0.730 55.645 56.287 0.147 0.000 0.844 166 K CB 2.070 34.623 32.500 0.087 0.000 1.099 166 K HN 0.764 nan 8.250 nan 0.000 0.441 167 T N 1.123 115.664 114.554 -0.023 0.000 2.899 167 T HA 0.112 4.462 4.350 -0.000 0.000 0.284 167 T C 1.474 176.137 174.700 -0.061 0.000 1.004 167 T CA -0.444 61.588 62.100 -0.113 0.000 1.043 167 T CB 1.460 70.258 68.868 -0.116 0.000 1.013 167 T HN 0.690 nan 8.240 nan 0.000 0.518 168 A N 1.176 123.952 122.820 -0.074 0.000 2.131 168 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 168 A C 1.792 179.357 177.584 -0.031 0.000 1.158 168 A CA 1.279 53.290 52.037 -0.044 0.000 0.665 168 A CB -0.484 18.488 19.000 -0.047 0.000 0.795 168 A HN 0.763 nan 8.150 nan 0.000 0.460 169 K N -1.063 119.317 120.400 -0.034 0.000 2.476 169 K HA 0.233 4.552 4.320 -0.000 0.000 0.196 169 K C 1.010 177.606 176.600 -0.007 0.000 1.025 169 K CA 0.377 56.652 56.287 -0.020 0.000 1.138 169 K CB -0.189 32.297 32.500 -0.022 0.000 0.860 169 K HN 0.580 nan 8.250 nan 0.000 0.515 170 G N 1.957 110.755 108.800 -0.003 0.000 2.168 170 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 170 G HA3 -0.271 3.689 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 0.360 45.465 45.100 0.010 0.000 0.708 170 G HN 0.119 nan 8.290 nan 0.000 0.520 171 K N 1.098 121.511 120.400 0.022 0.000 2.098 171 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 171 K C -0.114 176.540 176.600 0.090 0.000 0.999 171 K CA -0.202 56.111 56.287 0.044 0.000 0.924 171 K CB 1.153 33.673 32.500 0.033 0.000 1.028 171 K HN 0.505 nan 8.250 nan 0.000 0.466 172 D N 1.921 122.386 120.400 0.108 0.000 2.440 172 D HA 0.240 4.880 4.640 -0.000 0.000 0.252 172 D C -0.259 176.137 176.300 0.159 0.000 1.180 172 D CA -0.688 53.399 54.000 0.145 0.000 0.894 172 D CB 1.049 41.898 40.800 0.081 0.000 1.111 172 D HN 0.129 nan 8.370 nan 0.000 0.544 173 R N 0.974 121.654 120.500 0.300 0.000 2.828 173 R HA 0.664 5.004 4.340 -0.000 0.000 0.264 173 R C -0.270 175.967 176.300 -0.105 0.000 1.022 173 R CA -0.739 55.496 56.100 0.225 0.000 1.021 173 R CB 1.446 32.031 30.300 0.474 0.000 1.163 173 R HN 0.312 nan 8.270 nan 0.000 0.494 174 T N 1.796 116.280 114.554 -0.116 0.000 2.809 174 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 174 T C -0.231 174.373 174.700 -0.160 0.000 0.992 174 T CA -0.718 61.248 62.100 -0.224 0.000 0.957 174 T CB 1.622 70.421 68.868 -0.114 0.000 0.942 174 T HN 0.173 nan 8.240 nan 0.000 0.439 175 K N 1.238 121.496 120.400 -0.236 0.000 2.328 175 K HA 0.826 5.145 4.320 -0.000 0.000 0.246 175 K C -1.117 175.445 176.600 -0.064 0.000 0.955 175 K CA -0.777 55.464 56.287 -0.078 0.000 0.817 175 K CB 2.221 34.743 32.500 0.037 0.000 1.208 175 K HN 0.660 nan 8.250 nan 0.000 0.432 176 C N 2.124 121.413 119.300 -0.019 0.000 3.239 176 C HA 0.596 5.056 4.460 -0.000 0.000 0.329 176 C C -2.565 172.424 174.990 -0.002 0.000 1.252 176 C CA -0.996 58.013 59.018 -0.016 0.000 1.323 176 C CB 1.248 28.973 27.740 -0.025 0.000 1.663 176 C HN 0.830 nan 8.230 nan 0.000 0.487 177 P HA 0.424 nan 4.420 nan 0.000 0.285 177 P C -1.252 176.043 177.300 -0.009 0.000 1.269 177 P CA -0.327 62.773 63.100 -0.000 0.000 0.844 177 P CB 1.005 32.707 31.700 0.004 0.000 1.094 178 K N 0.621 121.017 120.400 -0.007 0.000 2.107 178 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 178 K C -0.043 176.546 176.600 -0.017 0.000 1.012 178 K CA -0.509 55.770 56.287 -0.013 0.000 0.920 178 K CB 0.406 32.900 32.500 -0.009 0.000 1.033 178 K HN 0.337 nan 8.250 nan 0.000 0.478 179 I N 1.988 122.544 120.570 -0.023 0.000 3.010 179 I HA 0.042 4.212 4.170 -0.000 0.000 0.330 179 I C -0.287 175.816 176.117 -0.023 0.000 1.334 179 I CA -0.491 60.793 61.300 -0.027 0.000 0.945 179 I CB 0.426 38.402 38.000 -0.040 0.000 2.027 179 I HN 0.382 nan 8.210 nan 0.000 0.564 180 Q N 3.534 123.323 119.800 -0.017 0.000 2.618 180 Q HA -0.071 4.269 4.340 -0.000 0.000 0.344 180 Q C 0.772 176.762 176.000 -0.018 0.000 1.073 180 Q CA 1.297 57.090 55.803 -0.016 0.000 1.105 180 Q CB 0.132 28.862 28.738 -0.013 0.000 1.028 180 Q HN 0.407 nan 8.270 nan 0.000 0.397 181 R N 1.204 121.692 120.500 -0.019 0.000 1.972 181 R HA -0.131 4.209 4.340 -0.000 0.000 0.403 181 R C -0.712 175.575 176.300 -0.022 0.000 0.255 181 R CA 0.615 56.703 56.100 -0.019 0.000 1.410 181 R CB -2.030 28.260 30.300 -0.018 0.000 1.902 181 R HN 0.611 nan 8.270 nan 0.000 0.216 182 L N 3.673 124.881 121.223 -0.025 0.000 2.534 182 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 182 L C 0.554 177.410 176.870 -0.022 0.000 1.178 182 L CA 0.631 55.455 54.840 -0.027 0.000 0.907 182 L CB 0.024 42.065 42.059 -0.030 0.000 1.164 182 L HN 0.135 nan 8.230 nan 0.000 0.482 183 I N 6.386 126.943 120.570 -0.021 0.000 2.357 183 I HA 0.050 4.219 4.170 -0.000 0.000 0.300 183 I C 0.791 176.899 176.117 -0.015 0.000 1.159 183 I CA -0.096 61.194 61.300 -0.016 0.000 1.339 183 I CB -0.656 37.335 38.000 -0.014 0.000 1.458 183 I HN 0.809 nan 8.210 nan 0.000 0.577 184 T N 3.659 118.204 114.554 -0.015 0.000 2.862 184 T HA 0.335 4.684 4.350 -0.000 0.000 0.276 184 T C -1.386 173.308 174.700 -0.009 0.000 0.974 184 T CA -1.600 60.492 62.100 -0.013 0.000 0.966 184 T CB 1.405 70.265 68.868 -0.014 0.000 1.072 184 T HN 0.266 nan 8.240 nan 0.000 0.538 185 P HA -0.005 nan 4.420 nan 0.000 0.218 185 P C 1.008 178.306 177.300 -0.003 0.000 1.152 185 P CA 1.000 64.098 63.100 -0.004 0.000 0.826 185 P CB 0.139 31.837 31.700 -0.004 0.000 0.790 186 E N 0.512 120.709 120.200 -0.006 0.000 2.058 186 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 186 E C 2.331 178.927 176.600 -0.006 0.000 0.997 186 E CA 1.375 57.772 56.400 -0.006 0.000 0.801 186 E CB -0.596 29.099 29.700 -0.008 0.000 0.746 186 E HN 0.238 nan 8.360 nan 0.000 0.450 187 R N 0.140 120.634 120.500 -0.009 0.000 2.105 187 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 187 R C 2.400 178.697 176.300 -0.004 0.000 1.135 187 R CA 1.408 57.501 56.100 -0.011 0.000 0.967 187 R CB -0.478 29.813 30.300 -0.014 0.000 0.861 187 R HN 0.256 nan 8.270 nan 0.000 0.442 188 I N 0.556 121.126 120.570 -0.000 0.000 2.202 188 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 188 I C 2.410 178.535 176.117 0.013 0.000 1.091 188 I CA 0.751 62.055 61.300 0.007 0.000 1.368 188 I CB -0.327 37.675 38.000 0.005 0.000 1.058 188 I HN 0.107 nan 8.210 nan 0.000 0.410 189 L N 1.275 122.504 121.223 0.009 0.000 1.970 189 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 189 L C 2.711 179.594 176.870 0.022 0.000 1.071 189 L CA 1.892 56.739 54.840 0.013 0.000 0.751 189 L CB -0.564 41.499 42.059 0.008 0.000 0.889 189 L HN 0.059 nan 8.230 nan 0.000 0.432 190 R N -0.376 120.134 120.500 0.016 0.000 2.096 190 R HA -0.263 4.076 4.340 -0.000 0.000 0.240 190 R C 2.412 178.743 176.300 0.052 0.000 1.139 190 R CA 2.118 58.231 56.100 0.022 0.000 0.952 190 R CB -0.506 29.791 30.300 -0.005 0.000 0.854 190 R HN 0.390 nan 8.270 nan 0.000 0.436 191 K N 1.205 121.632 120.400 0.045 0.000 2.063 191 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 191 K C 1.740 178.413 176.600 0.121 0.000 1.048 191 K CA 1.592 57.931 56.287 0.087 0.000 0.928 191 K CB 0.124 32.658 32.500 0.057 0.000 0.713 191 K HN 0.066 nan 8.250 nan 0.000 0.442 192 K N 0.073 120.516 120.400 0.073 0.000 2.057 192 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 192 K C 2.023 178.658 176.600 0.058 0.000 1.050 192 K CA 1.366 57.687 56.287 0.056 0.000 0.935 192 K CB -0.090 32.429 32.500 0.032 0.000 0.715 192 K HN -0.023 nan 8.250 nan 0.000 0.439 193 V N 1.082 121.036 119.914 0.065 0.000 2.282 193 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 193 V C 2.175 178.326 176.094 0.095 0.000 1.057 193 V CA 1.956 64.293 62.300 0.062 0.000 1.032 193 V CB -0.680 31.179 31.823 0.060 0.000 0.645 193 V HN 0.272 nan 8.190 nan 0.000 0.447 194 Y N 1.463 121.757 120.300 -0.010 0.000 2.097 194 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 194 Y C 2.446 178.341 175.900 -0.009 0.000 1.152 194 Y CA 1.770 59.865 58.100 -0.009 0.000 1.136 194 Y CB -0.344 38.113 38.460 -0.004 0.000 0.975 194 Y HN 0.160 nan 8.280 nan 0.000 0.498 195 K N -0.155 120.222 120.400 -0.038 0.000 2.442 195 K HA 0.003 4.322 4.320 -0.000 0.000 0.198 195 K C 2.014 178.542 176.600 -0.120 0.000 1.042 195 K CA 0.647 56.847 56.287 -0.145 0.000 0.958 195 K CB -0.156 32.330 32.500 -0.023 0.000 0.766 195 K HN 0.413 nan 8.250 nan 0.000 0.474 196 A N 1.219 123.993 122.820 -0.077 0.000 2.072 196 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 196 A C 1.666 179.179 177.584 -0.118 0.000 1.156 196 A CA 0.821 52.812 52.037 -0.077 0.000 0.701 196 A CB 0.033 19.011 19.000 -0.037 0.000 0.816 196 A HN 0.245 nan 8.150 nan 0.000 0.458 197 E N -0.492 119.630 120.200 -0.130 0.000 2.166 197 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 197 E C 1.687 178.162 176.600 -0.208 0.000 0.967 197 E CA 0.204 56.521 56.400 -0.138 0.000 0.840 197 E CB 0.013 29.667 29.700 -0.076 0.000 0.795 197 E HN 0.257 nan 8.360 nan 0.000 0.470 198 K N 0.582 120.804 120.400 -0.297 0.000 2.026 198 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 198 K C 2.215 178.679 176.600 -0.227 0.000 1.048 198 K CA 1.277 57.387 56.287 -0.295 0.000 0.929 198 K CB -0.392 31.871 32.500 -0.394 0.000 0.713 198 K HN 0.060 nan 8.250 nan 0.000 0.439 199 T N 1.416 115.814 114.554 -0.261 0.000 2.777 199 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 199 T C 1.747 175.982 174.700 -0.775 0.000 1.040 199 T CA 0.928 62.743 62.100 -0.475 0.000 1.141 199 T CB 0.023 68.753 68.868 -0.230 0.000 0.868 199 T HN 0.161 nan 8.240 nan 0.000 0.444 200 Q N 0.695 120.247 119.800 -0.413 0.000 2.364 200 Q HA -0.002 4.338 4.340 -0.000 0.000 0.209 200 Q C 2.333 178.150 176.000 -0.305 0.000 0.977 200 Q CA 0.902 56.510 55.803 -0.324 0.000 0.885 200 Q CB -0.151 28.477 28.738 -0.183 0.000 0.941 200 Q HN 0.510 nan 8.270 nan 0.000 0.464 201 R N -0.157 120.158 120.500 -0.308 0.000 2.075 201 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 201 R C 2.306 178.539 176.300 -0.112 0.000 1.140 201 R CA 1.856 57.858 56.100 -0.163 0.000 0.928 201 R CB -0.611 29.637 30.300 -0.086 0.000 0.834 201 R HN 0.404 nan 8.270 nan 0.000 0.429 202 Y N -0.359 119.920 120.300 -0.035 0.000 2.497 202 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 202 Y C 1.788 177.677 175.900 -0.019 0.000 1.137 202 Y CA 0.170 58.254 58.100 -0.025 0.000 1.285 202 Y CB -0.830 37.615 38.460 -0.025 0.000 0.991 202 Y HN -0.225 nan 8.280 nan 0.000 0.556 203 V N 1.184 120.987 119.914 -0.186 0.000 2.255 203 V HA -0.236 3.884 4.120 -0.000 0.000 0.243 203 V C 2.562 178.639 176.094 -0.028 0.000 1.038 203 V CA 2.138 64.389 62.300 -0.081 0.000 1.008 203 V CB -0.702 31.007 31.823 -0.190 0.000 0.645 203 V HN 0.352 nan 8.190 nan 0.000 0.449 204 K N -0.315 120.047 120.400 -0.063 0.000 2.152 204 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 204 K C 2.163 178.759 176.600 -0.008 0.000 1.048 204 K CA 1.896 58.162 56.287 -0.035 0.000 0.933 204 K CB -0.207 32.263 32.500 -0.049 0.000 0.721 204 K HN 0.496 nan 8.250 nan 0.000 0.447 205 T N 0.424 114.982 114.554 0.007 0.000 2.812 205 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 205 T C 1.380 176.104 174.700 0.040 0.000 1.042 205 T CA 1.303 63.416 62.100 0.022 0.000 1.140 205 T CB -0.217 68.674 68.868 0.038 0.000 0.870 205 T HN 0.408 nan 8.240 nan 0.000 0.445 206 N N 0.837 119.575 118.700 0.063 0.000 2.142 206 N HA -0.044 4.696 4.740 -0.000 0.000 0.186 206 N C 2.224 177.767 175.510 0.055 0.000 1.023 206 N CA 0.854 53.944 53.050 0.067 0.000 0.852 206 N CB -0.131 38.409 38.487 0.088 0.000 0.998 206 N HN 0.317 nan 8.380 nan 0.000 0.424 207 A N 1.291 124.137 122.820 0.042 0.000 1.883 207 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 207 A C 2.304 179.914 177.584 0.044 0.000 1.186 207 A CA 1.858 53.917 52.037 0.037 0.000 0.624 207 A CB -0.828 18.184 19.000 0.019 0.000 0.822 207 A HN 0.366 nan 8.150 nan 0.000 0.444 208 A N -0.572 122.268 122.820 0.034 0.000 1.929 208 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 208 A C 2.055 179.684 177.584 0.075 0.000 1.176 208 A CA 2.168 54.228 52.037 0.038 0.000 0.628 208 A CB -0.361 18.639 19.000 0.001 0.000 0.816 208 A HN 0.483 nan 8.150 nan 0.000 0.444 209 K N 0.486 120.926 120.400 0.066 0.000 1.985 209 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 209 K C 1.820 178.506 176.600 0.143 0.000 1.047 209 K CA 2.071 58.415 56.287 0.095 0.000 0.932 209 K CB -0.320 32.219 32.500 0.066 0.000 0.716 209 K HN 0.593 nan 8.250 nan 0.000 0.439 210 E N -0.173 120.090 120.200 0.105 0.000 2.150 210 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 210 E C 1.934 178.603 176.600 0.115 0.000 0.985 210 E CA 1.057 57.516 56.400 0.098 0.000 0.814 210 E CB -0.051 29.691 29.700 0.070 0.000 0.752 210 E HN 0.317 nan 8.360 nan 0.000 0.466 211 E N 0.619 120.891 120.200 0.120 0.000 2.051 211 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 211 E C 1.747 178.465 176.600 0.195 0.000 0.991 211 E CA 1.143 57.620 56.400 0.128 0.000 0.799 211 E CB -0.323 29.436 29.700 0.099 0.000 0.748 211 E HN 0.325 nan 8.360 nan 0.000 0.449 212 Y N 1.022 121.369 120.300 0.079 0.000 2.114 212 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 212 Y C 2.255 178.257 175.900 0.170 0.000 1.143 212 Y CA 2.265 60.436 58.100 0.118 0.000 1.135 212 Y CB -0.505 37.993 38.460 0.064 0.000 0.980 212 Y HN 0.100 nan 8.280 nan 0.000 0.499 213 E N 0.743 121.057 120.200 0.191 0.000 2.070 213 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 213 E C 2.032 178.647 176.600 0.025 0.000 1.004 213 E CA 2.025 58.468 56.400 0.071 0.000 0.805 213 E CB -0.259 29.505 29.700 0.107 0.000 0.744 213 E HN 0.458 nan 8.360 nan 0.000 0.451 214 K N -0.782 119.660 120.400 0.070 0.000 2.147 214 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 214 K C 2.164 178.795 176.600 0.052 0.000 1.049 214 K CA 1.263 57.583 56.287 0.055 0.000 0.936 214 K CB -0.372 32.173 32.500 0.075 0.000 0.722 214 K HN 0.229 nan 8.250 nan 0.000 0.446 215 F N 1.836 121.759 119.950 -0.044 0.000 2.128 215 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 215 F C 1.842 177.614 175.800 -0.048 0.000 1.100 215 F CA 0.958 58.928 58.000 -0.049 0.000 1.260 215 F CB -0.332 38.614 39.000 -0.089 0.000 1.009 215 F HN -0.139 nan 8.300 nan 0.000 0.476 216 L N -0.221 120.785 121.223 -0.362 0.000 2.043 216 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 216 L C 2.535 179.262 176.870 -0.238 0.000 1.075 216 L CA 1.804 56.423 54.840 -0.369 0.000 0.752 216 L CB -0.899 41.011 42.059 -0.248 0.000 0.891 216 L HN 0.169 nan 8.230 nan 0.000 0.432 217 S N -0.709 114.890 115.700 -0.169 0.000 2.419 217 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 217 S C 1.697 176.207 174.600 -0.150 0.000 1.016 217 S CA 1.131 59.261 58.200 -0.117 0.000 0.974 217 S CB -0.128 63.031 63.200 -0.069 0.000 0.786 217 S HN 0.495 nan 8.310 nan 0.000 0.492 218 E N -0.577 119.494 120.200 -0.214 0.000 2.122 218 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 218 E C 1.689 178.156 176.600 -0.220 0.000 0.977 218 E CA 0.585 56.874 56.400 -0.185 0.000 0.820 218 E CB -0.089 29.531 29.700 -0.134 0.000 0.770 218 E HN 0.650 nan 8.360 nan 0.000 0.462 219 W N 2.472 123.383 121.300 -0.649 0.000 2.408 219 W HA -0.074 4.586 4.660 -0.000 0.000 0.311 219 W C 1.722 178.077 176.519 -0.273 0.000 1.190 219 W CA 1.313 58.341 57.345 -0.529 0.000 1.321 219 W CB 0.026 28.979 29.460 -0.846 0.000 1.143 219 W HN -0.221 nan 8.180 nan 0.000 0.501 220 K N 0.458 120.696 120.400 -0.270 0.000 2.063 220 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 220 K C 2.157 178.571 176.600 -0.310 0.000 1.048 220 K CA 1.916 57.977 56.287 -0.376 0.000 0.928 220 K CB -0.533 31.887 32.500 -0.133 0.000 0.713 220 K HN 0.161 nan 8.250 nan 0.000 0.442 221 K N 1.636 121.908 120.400 -0.213 0.000 2.063 221 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 221 K C 2.216 178.717 176.600 -0.165 0.000 1.048 221 K CA 1.798 57.993 56.287 -0.154 0.000 0.928 221 K CB -0.007 32.426 32.500 -0.112 0.000 0.713 221 K HN 0.195 nan 8.250 nan 0.000 0.442 222 Q N 0.535 120.206 119.800 -0.214 0.000 2.137 222 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 222 Q C 2.291 178.126 176.000 -0.274 0.000 0.960 222 Q CA 0.897 56.583 55.803 -0.196 0.000 0.847 222 Q CB -0.015 28.625 28.738 -0.163 0.000 0.915 222 Q HN 0.319 nan 8.270 nan 0.000 0.448 223 R N -0.200 120.005 120.500 -0.491 0.000 2.091 223 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 223 R C 1.882 178.009 176.300 -0.289 0.000 1.136 223 R CA 1.583 57.364 56.100 -0.531 0.000 0.959 223 R CB -0.272 29.491 30.300 -0.895 0.000 0.856 223 R HN 0.297 nan 8.270 nan 0.000 0.437 224 A N -0.003 122.680 122.820 -0.228 0.000 2.072 224 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 224 A C 2.179 179.747 177.584 -0.027 0.000 1.156 224 A CA 0.880 52.846 52.037 -0.119 0.000 0.701 224 A CB -0.264 18.669 19.000 -0.112 0.000 0.816 224 A HN 0.503 nan 8.150 nan 0.000 0.458 225 A N 0.148 122.948 122.820 -0.032 0.000 1.969 225 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 225 A C 2.055 179.680 177.584 0.069 0.000 1.169 225 A CA 1.787 53.880 52.037 0.094 0.000 0.635 225 A CB -0.328 18.687 19.000 0.025 0.000 0.810 225 A HN 0.480 nan 8.150 nan 0.000 0.445 226 K N -0.403 119.966 120.400 -0.052 0.000 2.365 226 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 226 K C 1.909 178.452 176.600 -0.095 0.000 1.042 226 K CA 0.754 56.977 56.287 -0.107 0.000 0.987 226 K CB -0.198 32.243 32.500 -0.098 0.000 0.779 226 K HN 0.348 nan 8.250 nan 0.000 0.484 227 A N 1.510 124.309 122.820 -0.034 0.000 1.933 227 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 227 A C 1.891 179.489 177.584 0.023 0.000 1.175 227 A CA 1.592 53.621 52.037 -0.013 0.000 0.628 227 A CB -0.735 18.261 19.000 -0.008 0.000 0.814 227 A HN 0.644 nan 8.150 nan 0.000 0.444 228 H N -2.076 116.964 119.070 -0.050 0.000 2.563 228 H HA 0.422 4.978 4.556 -0.000 0.000 0.264 228 H C 1.772 177.080 175.328 -0.033 0.000 0.957 228 H CA 0.955 56.980 56.048 -0.038 0.000 1.173 228 H CB -0.401 29.338 29.762 -0.038 0.000 1.420 228 H HN 0.346 nan 8.280 nan 0.000 0.551 229 A N 1.314 123.827 122.820 -0.512 0.000 1.970 229 A HA 0.268 4.588 4.320 -0.000 0.000 0.216 229 A C 2.570 180.046 177.584 -0.180 0.000 1.170 229 A CA 1.157 52.952 52.037 -0.404 0.000 0.645 229 A CB -0.597 18.191 19.000 -0.353 0.000 0.816 229 A HN 0.532 nan 8.150 nan 0.000 0.447 230 A N 0.063 122.809 122.820 -0.124 0.000 1.935 230 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 230 A C 2.324 179.880 177.584 -0.046 0.000 1.178 230 A CA 1.693 53.688 52.037 -0.070 0.000 0.640 230 A CB -0.629 18.339 19.000 -0.054 0.000 0.825 230 A HN 0.862 nan 8.150 nan 0.000 0.447 231 S N -0.464 115.215 115.700 -0.035 0.000 2.562 231 S HA 0.364 4.834 4.470 -0.000 0.000 0.221 231 S C 1.758 176.353 174.600 -0.008 0.000 0.975 231 S CA 0.766 58.959 58.200 -0.013 0.000 0.918 231 S CB -0.032 63.169 63.200 0.002 0.000 0.772 231 S HN 0.668 nan 8.310 nan 0.000 0.531 232 A N 3.473 126.280 122.820 -0.021 0.000 1.855 232 A HA 0.194 4.514 4.320 -0.000 0.000 0.213 232 A C 0.449 178.023 177.584 -0.015 0.000 1.195 232 A CA 0.900 52.930 52.037 -0.010 0.000 0.610 232 A CB -1.486 17.501 19.000 -0.022 0.000 0.837 232 A HN 0.589 nan 8.150 nan 0.000 0.444 233 P HA -0.048 nan 4.420 nan 0.000 0.223 233 P C 1.296 178.587 177.300 -0.015 0.000 1.151 233 P CA 1.105 64.193 63.100 -0.021 0.000 0.787 233 P CB -0.110 31.573 31.700 -0.028 0.000 0.788 234 V N 0.004 119.910 119.914 -0.014 0.000 2.667 234 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 234 V C 1.925 178.015 176.094 -0.006 0.000 1.065 234 V CA 0.848 63.142 62.300 -0.010 0.000 1.083 234 V CB -0.740 31.078 31.823 -0.010 0.000 0.692 234 V HN -0.081 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