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 2qe7_1_F DATA FIRST_RESID 2 DATA SEQUENCE NKGRIIQVMG PVVDIQFESG QLPDIYNAIT IERPQGGTLT VEAAVHLGDN DATA SEQUENCE VVRCVAMAST DGLVRGLEAV DTGAPISVPV GKATLGRVFN VLGEPIDEQG DATA SEQUENCE EVNAEERHPI HRPAPEFEEL STADEILETG IKVIDLLAPY AKGGKIGLFG DATA SEQUENCE GAGVGKTVLI QELINNVAQE HGGLSVFAGV GERTREGNDL YHEMKDSGVI DATA SEQUENCE SKTSMVFGQM NEPPGARLRV ALTGLTMAEY FRDREGQDVL LFIDNIFRFT DATA SEQUENCE QAGSEVSALL GRMPSAVGYQ PTLATEMGQL QERITSTKKG SITSIQAIYV DATA SEQUENCE PADDYTDPAP ATTFAHLDAT TNLERKLAEM GIYPAVDPLA STSRILSPAV DATA SEQUENCE VGEEHYRVAR GVQQVLQRYN DLQDIIAILG MDELSDEDKL IVARARKIQR DATA SEQUENCE FLSQPFHVAE QFTGMPGKYV PVKETVRGFK EILEGKHDNL PEEAFYMVGT DATA SEQUENCE IDEAVEKAKK L 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.683 175.510 0.288 0.000 1.280 2 N CA 0.000 53.139 53.050 0.148 0.000 0.885 2 N CB 0.000 38.539 38.487 0.087 0.000 1.341 3 K N 0.889 121.420 120.400 0.218 0.000 2.130 3 K HA 0.569 4.889 4.320 -0.001 0.000 0.268 3 K C -0.437 176.120 176.600 -0.072 0.000 0.983 3 K CA -0.487 55.863 56.287 0.105 0.000 0.893 3 K CB 1.847 34.362 32.500 0.025 0.000 1.066 3 K HN 0.316 nan 8.250 nan 0.000 0.450 4 G N 1.230 109.754 108.800 -0.461 0.000 2.733 4 G HA2 0.534 4.493 3.960 -0.001 0.000 0.288 4 G HA3 0.534 4.493 3.960 -0.001 0.000 0.288 4 G C -1.435 173.176 174.900 -0.481 0.000 1.373 4 G CA -0.757 43.805 45.100 -0.896 0.000 0.895 4 G HN 0.607 nan 8.290 nan 0.000 0.479 5 R N 0.022 120.285 120.500 -0.395 0.000 2.686 5 R HA 0.517 4.857 4.340 -0.001 0.000 0.286 5 R C -1.036 175.148 176.300 -0.194 0.000 0.969 5 R CA -0.844 55.122 56.100 -0.224 0.000 0.898 5 R CB 1.679 31.892 30.300 -0.145 0.000 1.183 5 R HN 0.423 nan 8.270 nan 0.000 0.456 6 I N 4.360 124.852 120.570 -0.130 0.000 2.587 6 I HA -0.072 4.098 4.170 -0.001 0.000 0.284 6 I C 1.135 177.212 176.117 -0.066 0.000 1.134 6 I CA -0.184 61.063 61.300 -0.088 0.000 1.410 6 I CB 0.670 38.637 38.000 -0.055 0.000 1.392 6 I HN 0.625 nan 8.210 nan 0.000 0.545 7 I N 4.758 125.296 120.570 -0.054 0.000 2.810 7 I HA 0.082 4.251 4.170 -0.001 0.000 0.262 7 I C 0.834 176.938 176.117 -0.022 0.000 1.131 7 I CA 1.164 62.442 61.300 -0.037 0.000 1.453 7 I CB -0.323 37.659 38.000 -0.031 0.000 1.161 7 I HN 0.606 nan 8.210 nan 0.000 0.444 8 Q N 0.078 119.869 119.800 -0.015 0.000 2.389 8 Q HA 0.556 4.895 4.340 -0.001 0.000 0.277 8 Q C -1.361 174.638 176.000 -0.003 0.000 1.082 8 Q CA -0.362 55.437 55.803 -0.007 0.000 0.810 8 Q CB 3.694 32.431 28.738 -0.001 0.000 1.374 8 Q HN -0.156 nan 8.270 nan 0.000 0.422 9 V N 3.164 123.077 119.914 -0.001 0.000 2.419 9 V HA 0.437 4.556 4.120 -0.001 0.000 0.287 9 V C -0.735 175.362 176.094 0.005 0.000 1.017 9 V CA -0.371 61.931 62.300 0.003 0.000 0.844 9 V CB 1.229 33.053 31.823 0.001 0.000 1.011 9 V HN 0.725 nan 8.190 nan 0.000 0.429 10 M N 3.971 123.575 119.600 0.008 0.000 1.987 10 M HA 0.647 5.126 4.480 -0.001 0.000 0.298 10 M C 0.796 177.102 176.300 0.010 0.000 0.892 10 M CA -0.240 55.065 55.300 0.007 0.000 0.885 10 M CB 1.423 34.028 32.600 0.007 0.000 1.469 10 M HN 0.800 nan 8.290 nan 0.000 0.389 11 G N 3.699 112.505 108.800 0.010 0.000 2.547 11 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.271 11 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.271 11 G C -2.336 172.574 174.900 0.016 0.000 1.209 11 G CA -0.500 44.607 45.100 0.011 0.000 0.959 11 G HN 0.496 nan 8.290 nan 0.000 0.563 12 P HA 0.241 nan 4.420 nan 0.000 0.239 12 P C 0.316 177.633 177.300 0.029 0.000 1.184 12 P CA 0.534 63.649 63.100 0.025 0.000 0.760 12 P CB 0.097 31.812 31.700 0.025 0.000 0.884 13 V N 0.478 120.407 119.914 0.024 0.000 2.370 13 V HA 0.210 4.329 4.120 -0.001 0.000 0.279 13 V C 0.141 176.251 176.094 0.025 0.000 1.029 13 V CA -0.543 61.774 62.300 0.027 0.000 0.870 13 V CB 1.998 33.835 31.823 0.023 0.000 0.984 13 V HN -0.276 nan 8.190 nan 0.000 0.451 14 V N 3.999 123.932 119.914 0.032 0.000 2.487 14 V HA 0.457 4.577 4.120 -0.001 0.000 0.298 14 V C -0.765 175.348 176.094 0.031 0.000 1.028 14 V CA -0.778 61.537 62.300 0.026 0.000 0.860 14 V CB 2.048 33.887 31.823 0.027 0.000 0.991 14 V HN 0.788 nan 8.190 nan 0.000 0.427 15 D N 4.996 125.407 120.400 0.018 0.000 2.274 15 D HA 0.569 5.209 4.640 -0.001 0.000 0.239 15 D C -0.436 175.865 176.300 0.001 0.000 1.104 15 D CA 0.099 54.111 54.000 0.020 0.000 0.840 15 D CB 2.011 42.818 40.800 0.013 0.000 1.100 15 D HN 0.357 nan 8.370 nan 0.000 0.477 16 I N 1.757 122.338 120.570 0.019 0.000 2.418 16 I HA 0.172 4.342 4.170 -0.001 0.000 0.287 16 I C 0.107 176.186 176.117 -0.064 0.000 1.008 16 I CA -0.773 60.491 61.300 -0.059 0.000 1.104 16 I CB 2.053 40.015 38.000 -0.063 0.000 1.264 16 I HN 0.040 nan 8.210 nan 0.000 0.438 17 Q N 5.097 124.806 119.800 -0.153 0.000 2.279 17 Q HA 0.477 4.816 4.340 -0.001 0.000 0.256 17 Q C -1.355 174.503 176.000 -0.237 0.000 0.937 17 Q CA -0.271 55.475 55.803 -0.094 0.000 0.933 17 Q CB 1.047 29.743 28.738 -0.069 0.000 1.189 17 Q HN 0.450 nan 8.270 nan 0.000 0.417 18 F N 0.591 120.505 119.950 -0.061 0.000 2.544 18 F HA 0.386 4.912 4.527 -0.001 0.000 0.378 18 F C 0.692 176.465 175.800 -0.044 0.000 1.112 18 F CA -0.721 57.247 58.000 -0.052 0.000 1.115 18 F CB 0.722 39.682 39.000 -0.068 0.000 1.436 18 F HN 0.427 nan 8.300 nan 0.000 0.496 19 E N 0.174 120.489 120.200 0.192 0.000 2.283 19 E HA 0.132 4.481 4.350 -0.001 0.000 0.271 19 E C -0.693 175.949 176.600 0.070 0.000 1.031 19 E CA -0.257 56.196 56.400 0.089 0.000 0.868 19 E CB 1.772 31.512 29.700 0.066 0.000 1.094 19 E HN 0.468 nan 8.360 nan 0.000 0.401 20 S N 1.199 116.922 115.700 0.037 0.000 2.544 20 S HA 0.235 4.705 4.470 -0.001 0.000 0.290 20 S C 0.977 175.585 174.600 0.014 0.000 1.276 20 S CA 1.175 59.388 58.200 0.021 0.000 1.075 20 S CB -0.290 62.918 63.200 0.013 0.000 0.849 20 S HN 0.757 nan 8.310 nan 0.000 0.494 21 G N 4.155 112.957 108.800 0.002 0.000 2.184 21 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.264 21 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.264 21 G C 0.425 175.317 174.900 -0.014 0.000 0.975 21 G CA 0.448 45.545 45.100 -0.004 0.000 0.642 21 G HN 0.669 nan 8.290 nan 0.000 0.536 22 Q N -0.668 119.124 119.800 -0.014 0.000 2.189 22 Q HA 0.435 4.774 4.340 -0.001 0.000 0.221 22 Q C 0.716 176.627 176.000 -0.148 0.000 0.848 22 Q CA -0.041 55.745 55.803 -0.027 0.000 1.007 22 Q CB 0.446 29.213 28.738 0.047 0.000 1.116 22 Q HN 0.533 nan 8.270 nan 0.000 0.481 23 L N 2.167 123.276 121.223 -0.190 0.000 2.371 23 L HA 0.269 4.608 4.340 -0.001 0.000 0.272 23 L C -2.001 174.679 176.870 -0.317 0.000 1.124 23 L CA -1.350 53.254 54.840 -0.394 0.000 0.816 23 L CB 0.152 41.991 42.059 -0.368 0.000 1.129 23 L HN -0.047 nan 8.230 nan 0.000 0.448 24 P HA 0.102 nan 4.420 nan 0.000 0.271 24 P C -0.971 176.318 177.300 -0.019 0.000 1.216 24 P CA -0.461 62.490 63.100 -0.247 0.000 0.771 24 P CB 0.378 31.887 31.700 -0.318 0.000 0.864 25 D N 1.367 121.740 120.400 -0.046 0.000 2.419 25 D HA 0.032 4.671 4.640 -0.001 0.000 0.236 25 D C 0.693 176.930 176.300 -0.106 0.000 1.165 25 D CA 0.133 54.088 54.000 -0.076 0.000 0.882 25 D CB 0.210 40.971 40.800 -0.065 0.000 1.201 25 D HN 0.318 nan 8.370 nan 0.000 0.443 26 I N -0.503 119.917 120.570 -0.250 0.000 2.720 26 I HA 0.093 4.262 4.170 -0.001 0.000 0.287 26 I C -0.127 175.750 176.117 -0.399 0.000 1.090 26 I CA -0.465 60.606 61.300 -0.381 0.000 1.384 26 I CB 0.342 37.968 38.000 -0.623 0.000 1.420 26 I HN 0.384 nan 8.210 nan 0.000 0.575 27 Y N 1.119 121.336 120.300 -0.139 0.000 4.936 27 Y HA -0.237 4.313 4.550 -0.001 0.000 0.266 27 Y C 0.193 176.068 175.900 -0.040 0.000 0.909 27 Y CA 0.228 58.204 58.100 -0.208 0.000 1.828 27 Y CB -2.899 35.234 38.460 -0.546 0.000 1.283 27 Y HN 0.754 nan 8.280 nan 0.000 0.511 28 N N 1.280 120.031 118.700 0.086 0.000 2.470 28 N HA 0.537 5.277 4.740 -0.001 0.000 0.268 28 N C 0.241 175.805 175.510 0.091 0.000 1.136 28 N CA 0.646 53.740 53.050 0.074 0.000 0.961 28 N CB 0.830 39.325 38.487 0.013 0.000 1.067 28 N HN 0.377 nan 8.380 nan 0.000 0.468 29 A N 3.486 126.365 122.820 0.099 0.000 2.491 29 A HA 0.259 4.579 4.320 -0.001 0.000 0.261 29 A C 0.191 177.829 177.584 0.090 0.000 1.101 29 A CA -0.007 52.088 52.037 0.096 0.000 0.772 29 A CB -0.410 18.641 19.000 0.085 0.000 1.043 29 A HN 0.701 nan 8.150 nan 0.000 0.501 30 I N 2.923 123.557 120.570 0.107 0.000 2.378 30 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 30 I C 0.764 176.941 176.117 0.100 0.000 0.992 30 I CA -0.306 61.072 61.300 0.132 0.000 1.154 30 I CB 2.140 40.255 38.000 0.192 0.000 1.315 30 I HN 0.746 nan 8.210 nan 0.000 0.448 31 T N 4.901 119.506 114.554 0.085 0.000 2.875 31 T HA 0.747 5.097 4.350 -0.001 0.000 0.284 31 T C -0.477 174.252 174.700 0.048 0.000 0.995 31 T CA -0.519 61.618 62.100 0.061 0.000 1.060 31 T CB 1.330 70.229 68.868 0.051 0.000 0.967 31 T HN 0.358 nan 8.240 nan 0.000 0.476 32 I N 1.948 122.540 120.570 0.035 0.000 2.545 32 I HA 0.456 4.625 4.170 -0.001 0.000 0.292 32 I C 0.237 176.363 176.117 0.015 0.000 1.040 32 I CA -0.810 60.501 61.300 0.018 0.000 1.068 32 I CB 2.224 40.233 38.000 0.014 0.000 1.251 32 I HN 0.746 nan 8.210 nan 0.000 0.424 33 E N 3.953 124.157 120.200 0.008 0.000 2.518 33 E HA 0.704 5.053 4.350 -0.001 0.000 0.241 33 E C -0.652 175.949 176.600 0.003 0.000 0.899 33 E CA -1.087 55.318 56.400 0.008 0.000 0.888 33 E CB 1.340 31.045 29.700 0.008 0.000 1.426 33 E HN 0.349 nan 8.360 nan 0.000 0.401 34 R N -0.662 119.840 120.500 0.003 0.000 3.777 34 R HA -0.168 4.171 4.340 -0.001 0.000 0.525 34 R C -2.407 173.894 176.300 0.002 0.000 0.241 34 R CA 0.652 56.752 56.100 0.000 0.000 1.635 34 R CB -1.312 28.985 30.300 -0.004 0.000 1.033 34 R HN 0.404 nan 8.270 nan 0.000 0.552 35 P HA 0.193 nan 4.420 nan 0.000 0.275 35 P C -0.239 177.061 177.300 0.001 0.000 1.310 35 P CA 0.341 63.441 63.100 -0.001 0.000 0.904 35 P CB 0.592 32.290 31.700 -0.003 0.000 1.381 36 Q N -1.532 118.270 119.800 0.002 0.000 2.353 36 Q HA 0.428 4.767 4.340 -0.001 0.000 0.240 36 Q C 1.345 177.347 176.000 0.004 0.000 0.868 36 Q CA 0.883 56.688 55.803 0.003 0.000 0.944 36 Q CB 0.303 29.043 28.738 0.003 0.000 1.104 36 Q HN 0.174 nan 8.270 nan 0.000 0.531 37 G N -0.435 108.368 108.800 0.006 0.000 3.482 37 G HA2 0.274 4.234 3.960 -0.001 0.000 0.120 37 G HA3 0.274 4.234 3.960 -0.001 0.000 0.120 37 G C 0.480 175.386 174.900 0.009 0.000 1.169 37 G CA -0.054 45.050 45.100 0.007 0.000 1.382 37 G HN 0.302 nan 8.290 nan 0.000 0.629 38 G N -0.232 108.575 108.800 0.011 0.000 2.467 38 G HA2 0.429 4.388 3.960 -0.001 0.000 0.243 38 G HA3 0.429 4.388 3.960 -0.001 0.000 0.243 38 G C -0.432 174.478 174.900 0.017 0.000 1.521 38 G CA 1.220 46.329 45.100 0.015 0.000 1.055 38 G HN 0.930 nan 8.290 nan 0.000 0.553 39 T N 0.205 114.772 114.554 0.021 0.000 3.031 39 T HA 0.363 4.713 4.350 -0.001 0.000 0.305 39 T C -1.009 173.709 174.700 0.029 0.000 0.985 39 T CA -0.378 61.736 62.100 0.024 0.000 1.008 39 T CB 1.633 70.517 68.868 0.027 0.000 1.005 39 T HN 0.458 nan 8.240 nan 0.000 0.444 40 L N 3.651 124.891 121.223 0.029 0.000 2.305 40 L HA 0.651 4.990 4.340 -0.001 0.000 0.281 40 L C -0.122 176.774 176.870 0.042 0.000 1.085 40 L CA 0.461 55.322 54.840 0.034 0.000 0.813 40 L CB 0.933 43.010 42.059 0.030 0.000 1.157 40 L HN 0.570 nan 8.230 nan 0.000 0.436 41 T N 5.518 120.102 114.554 0.049 0.000 2.771 41 T HA 0.601 4.951 4.350 -0.001 0.000 0.281 41 T C -0.430 174.310 174.700 0.067 0.000 0.982 41 T CA -0.320 61.816 62.100 0.060 0.000 0.978 41 T CB 1.110 70.015 68.868 0.062 0.000 0.930 41 T HN 0.616 nan 8.240 nan 0.000 0.447 42 V N 1.240 121.199 119.914 0.075 0.000 2.881 42 V HA 0.726 4.845 4.120 -0.001 0.000 0.316 42 V C -0.441 175.714 176.094 0.101 0.000 1.070 42 V CA -1.027 61.323 62.300 0.083 0.000 0.976 42 V CB 2.032 33.902 31.823 0.077 0.000 1.038 42 V HN 0.844 nan 8.190 nan 0.000 0.446 43 E N 1.847 122.113 120.200 0.111 0.000 2.176 43 E HA 0.671 5.021 4.350 -0.001 0.000 0.267 43 E C -0.049 176.621 176.600 0.116 0.000 0.893 43 E CA -0.858 55.623 56.400 0.134 0.000 0.761 43 E CB 1.812 31.617 29.700 0.176 0.000 1.133 43 E HN 1.239 nan 8.360 nan 0.000 0.409 44 A N 3.106 125.982 122.820 0.093 0.000 2.540 44 A HA 0.343 4.662 4.320 -0.001 0.000 0.239 44 A C 0.509 178.099 177.584 0.010 0.000 1.061 44 A CA 1.005 53.077 52.037 0.058 0.000 0.758 44 A CB 0.542 19.560 19.000 0.031 0.000 0.991 44 A HN 0.790 nan 8.150 nan 0.000 0.502 45 A N 2.153 124.982 122.820 0.014 0.000 1.853 45 A HA 0.547 4.866 4.320 -0.001 0.000 0.204 45 A C 0.192 177.746 177.584 -0.050 0.000 1.724 45 A CA 0.878 52.900 52.037 -0.024 0.000 1.105 45 A CB 0.349 19.372 19.000 0.038 0.000 1.101 45 A HN 1.179 nan 8.150 nan 0.000 0.495 46 V N 1.239 121.171 119.914 0.030 0.000 2.777 46 V HA 0.294 4.413 4.120 -0.001 0.000 0.306 46 V C -1.296 174.901 176.094 0.171 0.000 1.112 46 V CA -0.655 61.673 62.300 0.046 0.000 0.917 46 V CB 1.534 33.374 31.823 0.028 0.000 1.018 46 V HN 0.518 nan 8.190 nan 0.000 0.426 47 H N 4.994 124.034 119.070 -0.051 0.000 2.911 47 H HA 0.308 4.863 4.556 -0.001 0.000 0.273 47 H C 0.653 175.971 175.328 -0.018 0.000 1.157 47 H CA -0.403 55.625 56.048 -0.033 0.000 1.402 47 H CB 1.165 30.898 29.762 -0.049 0.000 1.463 47 H HN 0.539 nan 8.280 nan 0.000 0.475 48 L N 2.811 124.084 121.223 0.083 0.000 2.291 48 L HA 0.082 4.421 4.340 -0.001 0.000 0.214 48 L C 1.292 178.183 176.870 0.036 0.000 1.120 48 L CA 0.654 55.522 54.840 0.047 0.000 0.799 48 L CB -0.073 42.004 42.059 0.031 0.000 0.925 48 L HN 0.844 nan 8.230 nan 0.000 0.446 49 G N -0.827 107.992 108.800 0.031 0.000 2.479 49 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.686 49 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.686 49 G C -0.488 174.416 174.900 0.006 0.000 1.295 49 G CA -0.520 44.593 45.100 0.020 0.000 0.922 49 G HN 0.085 nan 8.290 nan 0.000 0.582 50 D N -0.151 120.252 120.400 0.005 0.000 2.772 50 D HA -0.209 4.430 4.640 -0.001 0.000 0.233 50 D C 1.123 177.424 176.300 0.001 0.000 1.143 50 D CA 1.875 55.877 54.000 0.003 0.000 0.700 50 D CB -1.361 39.441 40.800 0.003 0.000 1.076 50 D HN 1.362 nan 8.370 nan 0.000 0.430 51 N N -2.950 115.746 118.700 -0.007 0.000 2.732 51 N HA -0.248 4.491 4.740 -0.001 0.000 0.250 51 N C -0.099 175.420 175.510 0.016 0.000 1.097 51 N CA 0.922 53.969 53.050 -0.005 0.000 0.812 51 N CB -0.655 37.847 38.487 0.025 0.000 1.148 51 N HN 0.264 nan 8.380 nan 0.000 0.572 52 V N 0.866 120.780 119.914 0.001 0.000 2.607 52 V HA 0.528 4.647 4.120 -0.001 0.000 0.289 52 V C 0.411 176.498 176.094 -0.012 0.000 1.053 52 V CA -0.435 61.875 62.300 0.018 0.000 0.996 52 V CB 1.663 33.493 31.823 0.011 0.000 0.995 52 V HN 0.101 nan 8.190 nan 0.000 0.476 53 V N 5.765 125.701 119.914 0.037 0.000 2.577 53 V HA 0.675 4.795 4.120 -0.001 0.000 0.303 53 V C -0.395 175.747 176.094 0.080 0.000 1.042 53 V CA -0.894 61.417 62.300 0.019 0.000 0.872 53 V CB 1.700 33.469 31.823 -0.089 0.000 0.998 53 V HN 0.959 nan 8.190 nan 0.000 0.423 54 R N 4.986 125.529 120.500 0.072 0.000 2.404 54 R HA 0.780 5.120 4.340 -0.001 0.000 0.291 54 R C -0.981 175.361 176.300 0.070 0.000 1.025 54 R CA -0.081 56.056 56.100 0.062 0.000 0.991 54 R CB 1.068 31.396 30.300 0.047 0.000 1.053 54 R HN 0.929 nan 8.270 nan 0.000 0.479 55 C N 2.419 121.759 119.300 0.067 0.000 3.044 55 C HA 0.618 5.077 4.460 -0.001 0.000 0.315 55 C C -0.765 174.264 174.990 0.065 0.000 1.320 55 C CA -0.870 58.192 59.018 0.075 0.000 1.582 55 C CB 1.837 29.631 27.740 0.090 0.000 2.039 55 C HN 0.568 nan 8.230 nan 0.000 0.466 56 V N 1.587 121.546 119.914 0.074 0.000 2.459 56 V HA 0.724 4.844 4.120 -0.001 0.000 0.295 56 V C 0.539 176.674 176.094 0.069 0.000 1.029 56 V CA -0.172 62.168 62.300 0.067 0.000 0.874 56 V CB 1.396 33.264 31.823 0.074 0.000 0.985 56 V HN 1.155 nan 8.190 nan 0.000 0.438 57 A N 4.956 127.810 122.820 0.056 0.000 2.287 57 A HA 0.682 5.002 4.320 -0.001 0.000 0.273 57 A C 0.588 178.206 177.584 0.058 0.000 1.091 57 A CA -0.316 51.754 52.037 0.055 0.000 0.817 57 A CB 0.563 19.588 19.000 0.043 0.000 1.069 57 A HN 0.761 nan 8.150 nan 0.000 0.492 58 M N -0.311 119.323 119.600 0.057 0.000 2.306 58 M HA 0.339 4.818 4.480 -0.001 0.000 0.292 58 M C 0.433 176.764 176.300 0.052 0.000 1.018 58 M CA 0.606 55.941 55.300 0.059 0.000 1.007 58 M CB -0.457 32.181 32.600 0.064 0.000 1.510 58 M HN 0.870 nan 8.290 nan 0.000 0.537 59 A N -0.406 122.441 122.820 0.046 0.000 2.567 59 A HA 0.648 4.968 4.320 -0.001 0.000 0.289 59 A C -0.452 177.152 177.584 0.033 0.000 1.177 59 A CA -0.538 51.522 52.037 0.040 0.000 0.694 59 A CB 0.635 19.658 19.000 0.038 0.000 1.292 59 A HN 0.042 nan 8.150 nan 0.000 0.425 60 S N -0.531 115.186 115.700 0.028 0.000 2.563 60 S HA 0.313 4.783 4.470 -0.001 0.000 0.284 60 S C 1.102 175.715 174.600 0.021 0.000 1.331 60 S CA 0.725 58.938 58.200 0.023 0.000 1.047 60 S CB 0.138 63.349 63.200 0.019 0.000 0.859 60 S HN 1.589 nan 8.310 nan 0.000 0.514 61 T N 0.752 115.317 114.554 0.019 0.000 3.215 61 T HA 0.262 4.612 4.350 -0.001 0.000 0.271 61 T C -0.210 174.497 174.700 0.011 0.000 1.012 61 T CA -0.666 61.443 62.100 0.016 0.000 0.899 61 T CB -0.207 68.671 68.868 0.016 0.000 1.089 61 T HN 0.472 nan 8.240 nan 0.000 0.552 62 D N 1.662 122.069 120.400 0.011 0.000 2.443 62 D HA 0.395 5.034 4.640 -0.001 0.000 0.239 62 D C 1.563 177.867 176.300 0.007 0.000 1.136 62 D CA 1.825 55.830 54.000 0.008 0.000 0.879 62 D CB 0.903 41.708 40.800 0.008 0.000 1.195 62 D HN 0.474 nan 8.370 nan 0.000 0.443 63 G N 1.742 110.544 108.800 0.004 0.000 2.299 63 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.237 63 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.237 63 G C 0.636 175.537 174.900 0.001 0.000 1.027 63 G CA -0.078 45.024 45.100 0.003 0.000 0.619 63 G HN 0.495 nan 8.290 nan 0.000 0.513 64 L N 0.825 122.049 121.223 0.002 0.000 2.554 64 L HA 0.298 4.638 4.340 -0.001 0.000 0.293 64 L C 0.654 177.521 176.870 -0.005 0.000 1.252 64 L CA 0.501 55.340 54.840 -0.001 0.000 0.862 64 L CB 0.567 42.626 42.059 0.000 0.000 1.113 64 L HN 0.097 nan 8.230 nan 0.000 0.510 65 V N 3.313 123.221 119.914 -0.009 0.000 2.789 65 V HA 0.373 4.492 4.120 -0.001 0.000 0.311 65 V C -0.045 176.039 176.094 -0.018 0.000 1.073 65 V CA -0.909 61.384 62.300 -0.012 0.000 0.921 65 V CB 2.193 34.009 31.823 -0.011 0.000 1.009 65 V HN 0.693 nan 8.190 nan 0.000 0.426 66 R N 2.269 122.758 120.500 -0.018 0.000 2.537 66 R HA 0.492 4.831 4.340 -0.001 0.000 0.280 66 R C 1.209 177.491 176.300 -0.030 0.000 1.058 66 R CA 0.712 56.797 56.100 -0.025 0.000 1.057 66 R CB 0.250 30.537 30.300 -0.021 0.000 0.973 66 R HN 1.176 nan 8.270 nan 0.000 0.438 67 G N 1.993 110.768 108.800 -0.042 0.000 2.259 67 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 67 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 67 G C 0.233 175.101 174.900 -0.053 0.000 1.001 67 G CA -0.652 44.420 45.100 -0.047 0.000 0.627 67 G HN 0.416 nan 8.290 nan 0.000 0.501 68 L N 1.881 123.077 121.223 -0.046 0.000 2.559 68 L HA 0.199 4.538 4.340 -0.001 0.000 0.282 68 L C 1.090 177.921 176.870 -0.064 0.000 1.232 68 L CA 0.357 55.171 54.840 -0.044 0.000 0.885 68 L CB 0.384 42.424 42.059 -0.031 0.000 1.131 68 L HN 0.529 nan 8.230 nan 0.000 0.498 69 E N 2.314 122.479 120.200 -0.058 0.000 2.373 69 E HA 0.431 4.781 4.350 -0.001 0.000 0.267 69 E C -0.751 175.805 176.600 -0.072 0.000 1.032 69 E CA -0.430 55.925 56.400 -0.075 0.000 0.889 69 E CB 1.109 30.779 29.700 -0.050 0.000 0.984 69 E HN 0.667 nan 8.360 nan 0.000 0.425 70 A N 3.420 126.172 122.820 -0.113 0.000 2.413 70 A HA 0.582 4.901 4.320 -0.001 0.000 0.307 70 A C -1.351 176.225 177.584 -0.014 0.000 1.087 70 A CA -0.728 51.267 52.037 -0.069 0.000 0.750 70 A CB 1.975 20.913 19.000 -0.104 0.000 1.296 70 A HN 0.406 nan 8.150 nan 0.000 0.423 71 V N 2.053 122.013 119.914 0.077 0.000 2.443 71 V HA 0.269 4.388 4.120 -0.001 0.000 0.293 71 V C -0.737 175.468 176.094 0.185 0.000 1.021 71 V CA -0.593 61.786 62.300 0.131 0.000 0.848 71 V CB 1.612 33.481 31.823 0.077 0.000 0.998 71 V HN 0.996 nan 8.190 nan 0.000 0.424 72 D N 3.393 123.950 120.400 0.262 0.000 2.401 72 D HA 0.058 4.698 4.640 -0.001 0.000 0.254 72 D C 1.483 177.830 176.300 0.078 0.000 1.192 72 D CA 0.647 54.731 54.000 0.141 0.000 0.885 72 D CB 1.686 42.491 40.800 0.009 0.000 1.147 72 D HN 0.746 nan 8.370 nan 0.000 0.478 73 T N 1.093 115.684 114.554 0.062 0.000 3.085 73 T HA 0.164 4.513 4.350 -0.001 0.000 0.263 73 T C 1.620 176.337 174.700 0.027 0.000 1.127 73 T CA 0.491 62.618 62.100 0.045 0.000 1.103 73 T CB -0.276 68.619 68.868 0.046 0.000 0.921 73 T HN 0.734 nan 8.240 nan 0.000 0.510 74 G N 0.647 109.456 108.800 0.016 0.000 2.159 74 G HA2 0.111 4.070 3.960 -0.001 0.000 0.256 74 G HA3 0.111 4.070 3.960 -0.001 0.000 0.256 74 G C 0.185 175.091 174.900 0.010 0.000 0.977 74 G CA -0.185 44.916 45.100 0.002 0.000 0.652 74 G HN 1.482 nan 8.290 nan 0.000 0.531 75 A N -0.969 121.866 122.820 0.025 0.000 2.606 75 A HA 0.900 5.219 4.320 -0.001 0.000 0.293 75 A C -2.963 174.662 177.584 0.068 0.000 1.082 75 A CA -0.903 51.157 52.037 0.039 0.000 0.685 75 A CB 1.334 20.350 19.000 0.027 0.000 1.284 75 A HN 0.073 nan 8.150 nan 0.000 0.408 76 P HA 0.269 nan 4.420 nan 0.000 0.271 76 P C -0.328 177.042 177.300 0.117 0.000 1.244 76 P CA -0.183 63.015 63.100 0.163 0.000 0.793 76 P CB 0.222 32.063 31.700 0.235 0.000 0.984 77 I N 0.512 121.160 120.570 0.130 0.000 2.845 77 I HA -0.090 4.080 4.170 -0.001 0.000 0.290 77 I C 0.418 176.554 176.117 0.031 0.000 1.202 77 I CA 1.163 62.504 61.300 0.069 0.000 1.406 77 I CB -0.503 37.531 38.000 0.057 0.000 1.383 77 I HN 0.202 nan 8.210 nan 0.000 0.549 78 S N 6.110 121.821 115.700 0.018 0.000 2.475 78 S HA 0.660 5.130 4.470 -0.001 0.000 0.298 78 S C -0.290 174.295 174.600 -0.026 0.000 1.119 78 S CA -0.768 57.431 58.200 -0.002 0.000 1.085 78 S CB 1.968 65.166 63.200 -0.004 0.000 1.028 78 S HN 0.492 nan 8.310 nan 0.000 0.489 79 V N 0.429 120.313 119.914 -0.050 0.000 2.823 79 V HA 0.717 4.836 4.120 -0.001 0.000 0.312 79 V C -3.129 172.885 176.094 -0.134 0.000 1.072 79 V CA -3.181 59.052 62.300 -0.111 0.000 0.937 79 V CB 1.247 32.967 31.823 -0.172 0.000 1.013 79 V HN 0.514 nan 8.190 nan 0.000 0.430 80 P HA 0.282 nan 4.420 nan 0.000 0.267 80 P C -0.381 176.755 177.300 -0.274 0.000 1.201 80 P CA 0.358 63.343 63.100 -0.190 0.000 0.775 80 P CB 0.637 32.223 31.700 -0.190 0.000 0.854 81 V N -1.692 118.046 119.914 -0.294 0.000 3.182 81 V HA 0.967 5.086 4.120 -0.001 0.000 0.308 81 V C 0.177 175.787 176.094 -0.807 0.000 1.240 81 V CA -0.188 61.782 62.300 -0.550 0.000 1.063 81 V CB 1.142 32.637 31.823 -0.546 0.000 1.076 81 V HN 0.968 nan 8.190 nan 0.000 0.446 82 G N 0.851 108.841 108.800 -1.350 0.000 2.632 82 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.224 82 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.224 82 G C 0.379 175.228 174.900 -0.084 0.000 1.341 82 G CA 0.296 44.750 45.100 -1.076 0.000 0.880 82 G HN 1.020 nan 8.290 nan 0.000 0.566 83 K N -0.216 120.267 120.400 0.137 0.000 2.144 83 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 83 K C 3.050 179.729 176.600 0.132 0.000 1.047 83 K CA 2.512 58.917 56.287 0.197 0.000 0.927 83 K CB -0.978 31.607 32.500 0.142 0.000 0.716 83 K HN 1.097 nan 8.250 nan 0.000 0.454 84 A N 0.925 123.783 122.820 0.064 0.000 2.024 84 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 84 A C 2.170 179.851 177.584 0.160 0.000 1.164 84 A CA 2.385 54.471 52.037 0.080 0.000 0.643 84 A CB -0.724 18.300 19.000 0.040 0.000 0.806 84 A HN 0.555 nan 8.150 nan 0.000 0.451 85 T N -2.527 112.139 114.554 0.187 0.000 3.065 85 T HA 0.329 4.678 4.350 -0.001 0.000 0.252 85 T C 0.566 175.470 174.700 0.339 0.000 1.099 85 T CA -0.217 62.100 62.100 0.362 0.000 1.063 85 T CB -0.513 68.460 68.868 0.175 0.000 0.948 85 T HN 0.233 nan 8.240 nan 0.000 0.506 86 L N 1.987 123.349 121.223 0.233 0.000 2.462 86 L HA 0.441 4.780 4.340 -0.001 0.000 0.272 86 L C 1.706 178.645 176.870 0.116 0.000 1.166 86 L CA 0.822 55.761 54.840 0.165 0.000 0.880 86 L CB 0.066 42.188 42.059 0.106 0.000 1.142 86 L HN 0.565 nan 8.230 nan 0.000 0.473 87 G N 2.147 111.007 108.800 0.099 0.000 2.199 87 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.254 87 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.254 87 G C 0.327 175.266 174.900 0.066 0.000 0.982 87 G CA -0.387 44.748 45.100 0.058 0.000 0.632 87 G HN 0.479 nan 8.290 nan 0.000 0.529 88 R N 0.135 120.666 120.500 0.051 0.000 2.540 88 R HA 0.669 5.008 4.340 -0.001 0.000 0.287 88 R C 0.310 176.449 176.300 -0.269 0.000 0.980 88 R CA -0.159 55.842 56.100 -0.164 0.000 0.966 88 R CB 1.695 31.808 30.300 -0.312 0.000 1.106 88 R HN 0.847 nan 8.270 nan 0.000 0.480 89 V N 0.211 119.903 119.914 -0.370 0.000 2.459 89 V HA 0.718 4.837 4.120 -0.001 0.000 0.295 89 V C -0.815 175.030 176.094 -0.414 0.000 1.029 89 V CA -0.675 61.513 62.300 -0.187 0.000 0.874 89 V CB 1.089 32.957 31.823 0.075 0.000 0.985 89 V HN 0.511 nan 8.190 nan 0.000 0.438 90 F N 3.159 123.193 119.950 0.140 0.000 2.618 90 F HA 0.604 5.130 4.527 -0.001 0.000 0.332 90 F C 0.616 176.491 175.800 0.125 0.000 1.061 90 F CA -0.713 57.346 58.000 0.098 0.000 0.974 90 F CB 1.824 40.860 39.000 0.060 0.000 1.310 90 F HN 0.839 nan 8.300 nan 0.000 0.491 91 N N -1.218 117.662 118.700 0.299 0.000 2.604 91 N HA 0.410 5.150 4.740 -0.001 0.000 0.297 91 N C 0.371 175.976 175.510 0.159 0.000 1.266 91 N CA -0.863 52.312 53.050 0.209 0.000 0.961 91 N CB 1.319 39.897 38.487 0.151 0.000 1.166 91 N HN 0.274 nan 8.380 nan 0.000 0.601 92 V N -0.583 119.396 119.914 0.108 0.000 2.453 92 V HA -0.197 3.922 4.120 -0.001 0.000 0.252 92 V C 1.844 177.964 176.094 0.044 0.000 1.068 92 V CA 1.364 63.700 62.300 0.059 0.000 1.070 92 V CB -0.836 31.021 31.823 0.056 0.000 0.664 92 V HN 0.558 nan 8.190 nan 0.000 0.461 93 L N 0.754 122.017 121.223 0.067 0.000 2.599 93 L HA 0.359 4.699 4.340 -0.001 0.000 0.230 93 L C 1.854 178.753 176.870 0.048 0.000 1.141 93 L CA 1.105 55.978 54.840 0.055 0.000 0.877 93 L CB -1.043 41.055 42.059 0.065 0.000 1.009 93 L HN 0.573 nan 8.230 nan 0.000 0.447 94 G N -0.604 108.230 108.800 0.056 0.000 2.160 94 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.251 94 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.251 94 G C 0.270 175.299 174.900 0.215 0.000 1.008 94 G CA 0.038 45.150 45.100 0.019 0.000 0.724 94 G HN 0.319 nan 8.290 nan 0.000 0.514 95 E N 0.297 120.643 120.200 0.243 0.000 2.266 95 E HA 0.428 4.778 4.350 -0.001 0.000 0.277 95 E C -2.509 174.239 176.600 0.246 0.000 1.018 95 E CA -2.429 54.105 56.400 0.224 0.000 0.840 95 E CB 1.201 30.974 29.700 0.122 0.000 1.082 95 E HN 0.116 nan 8.360 nan 0.000 0.395 96 P HA 0.221 nan 4.420 nan 0.000 0.276 96 P C 0.347 177.604 177.300 -0.073 0.000 1.264 96 P CA 0.085 63.122 63.100 -0.105 0.000 0.769 96 P CB 0.417 32.050 31.700 -0.111 0.000 0.840 97 I N 2.995 123.508 120.570 -0.095 0.000 3.904 97 I HA 0.027 4.197 4.170 -0.001 0.000 0.333 97 I C 0.146 176.188 176.117 -0.125 0.000 1.361 97 I CA 0.306 61.568 61.300 -0.063 0.000 1.116 97 I CB 0.170 38.167 38.000 -0.006 0.000 1.028 97 I HN 0.211 nan 8.210 nan 0.000 0.398 98 D N 0.188 120.490 120.400 -0.164 0.000 2.402 98 D HA -0.022 4.617 4.640 -0.001 0.000 0.216 98 D C 0.006 176.230 176.300 -0.127 0.000 1.128 98 D CA -0.170 53.716 54.000 -0.190 0.000 0.833 98 D CB -0.247 40.414 40.800 -0.232 0.000 0.971 98 D HN 0.363 nan 8.370 nan 0.000 0.503 99 E N -0.076 120.069 120.200 -0.091 0.000 2.332 99 E HA -0.272 4.078 4.350 -0.001 0.000 0.162 99 E C -0.120 176.450 176.600 -0.050 0.000 1.637 99 E CA 0.275 56.641 56.400 -0.058 0.000 0.654 99 E CB -1.290 28.381 29.700 -0.048 0.000 1.072 99 E HN 0.232 nan 8.360 nan 0.000 0.336 100 Q N 0.054 119.824 119.800 -0.050 0.000 2.028 100 Q HA 0.308 4.648 4.340 -0.001 0.000 0.207 100 Q C 0.120 176.106 176.000 -0.022 0.000 0.776 100 Q CA 0.727 56.508 55.803 -0.036 0.000 1.015 100 Q CB 1.671 30.380 28.738 -0.048 0.000 1.215 100 Q HN 0.717 nan 8.270 nan 0.000 0.445 101 G N 0.313 109.102 108.800 -0.017 0.000 2.434 101 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.671 101 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.671 101 G C -1.321 173.582 174.900 0.004 0.000 1.280 101 G CA -0.501 44.597 45.100 -0.002 0.000 0.975 101 G HN 0.132 nan 8.290 nan 0.000 0.510 102 E N -1.251 118.961 120.200 0.021 0.000 2.250 102 E HA 0.635 4.984 4.350 -0.001 0.000 0.265 102 E C 0.444 177.078 176.600 0.058 0.000 1.033 102 E CA -0.430 55.995 56.400 0.041 0.000 0.888 102 E CB 1.553 31.278 29.700 0.041 0.000 1.151 102 E HN 1.022 nan 8.360 nan 0.000 0.412 103 V N 3.656 123.629 119.914 0.100 0.000 2.455 103 V HA 0.175 4.294 4.120 -0.001 0.000 0.273 103 V C 0.392 176.531 176.094 0.075 0.000 1.045 103 V CA -0.523 61.851 62.300 0.124 0.000 0.976 103 V CB 0.671 32.633 31.823 0.232 0.000 0.993 103 V HN 0.578 nan 8.190 nan 0.000 0.475 104 N N 3.675 122.409 118.700 0.057 0.000 2.878 104 N HA 0.293 5.032 4.740 -0.001 0.000 0.282 104 N C 0.419 175.944 175.510 0.026 0.000 1.284 104 N CA 0.051 53.123 53.050 0.037 0.000 1.053 104 N CB 0.056 38.562 38.487 0.033 0.000 1.382 104 N HN 0.907 nan 8.380 nan 0.000 0.529 105 A N -0.072 122.759 122.820 0.019 0.000 2.425 105 A HA 0.126 4.445 4.320 -0.001 0.000 0.249 105 A C 1.431 179.004 177.584 -0.018 0.000 1.084 105 A CA -0.354 51.672 52.037 -0.018 0.000 0.781 105 A CB 0.434 19.405 19.000 -0.048 0.000 1.019 105 A HN 0.473 nan 8.150 nan 0.000 0.490 106 E N 1.514 121.700 120.200 -0.024 0.000 2.072 106 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 106 E C 0.318 176.910 176.600 -0.013 0.000 0.985 106 E CA 1.814 58.212 56.400 -0.004 0.000 0.801 106 E CB 0.087 29.799 29.700 0.021 0.000 0.750 106 E HN 0.806 nan 8.360 nan 0.000 0.452 107 E N -0.683 119.501 120.200 -0.026 0.000 2.359 107 E HA 0.558 4.907 4.350 -0.001 0.000 0.266 107 E C -0.795 175.774 176.600 -0.052 0.000 0.920 107 E CA -1.005 55.369 56.400 -0.044 0.000 0.788 107 E CB 2.013 31.704 29.700 -0.015 0.000 1.279 107 E HN -0.072 nan 8.360 nan 0.000 0.438 108 R N 1.245 121.687 120.500 -0.096 0.000 2.500 108 R HA 0.367 4.707 4.340 -0.001 0.000 0.299 108 R C -1.180 175.062 176.300 -0.097 0.000 1.038 108 R CA -0.661 55.404 56.100 -0.060 0.000 0.903 108 R CB 1.091 31.358 30.300 -0.054 0.000 1.177 108 R HN 0.495 nan 8.270 nan 0.000 0.455 109 H N 2.129 121.158 119.070 -0.069 0.000 2.472 109 H HA 0.295 4.851 4.556 -0.001 0.000 0.335 109 H C -2.159 173.139 175.328 -0.049 0.000 1.136 109 H CA -1.828 54.192 56.048 -0.046 0.000 1.264 109 H CB 0.972 30.708 29.762 -0.043 0.000 1.486 109 H HN 0.273 nan 8.280 nan 0.000 0.517 110 P HA -0.004 nan 4.420 nan 0.000 0.271 110 P C 0.863 178.170 177.300 0.011 0.000 1.218 110 P CA 0.006 63.136 63.100 0.049 0.000 0.780 110 P CB 0.655 32.397 31.700 0.070 0.000 0.901 111 I N -1.541 118.994 120.570 -0.058 0.000 3.226 111 I HA 0.117 4.287 4.170 -0.001 0.000 0.277 111 I C 0.215 176.159 176.117 -0.287 0.000 1.243 111 I CA 0.644 61.834 61.300 -0.185 0.000 1.459 111 I CB -0.386 37.463 38.000 -0.252 0.000 1.093 111 I HN 0.222 nan 8.210 nan 0.000 0.453 112 H N 3.735 122.770 119.070 -0.059 0.000 2.517 112 H HA 0.658 5.213 4.556 -0.001 0.000 0.317 112 H C -0.583 174.730 175.328 -0.025 0.000 1.080 112 H CA -0.334 55.660 56.048 -0.089 0.000 1.301 112 H CB 1.330 31.018 29.762 -0.123 0.000 1.425 112 H HN 0.401 nan 8.280 nan 0.000 0.471 113 R N 1.675 122.225 120.500 0.083 0.000 2.753 113 R HA 0.405 4.745 4.340 -0.001 0.000 0.272 113 R C -3.392 172.934 176.300 0.042 0.000 1.034 113 R CA -1.407 54.730 56.100 0.062 0.000 0.869 113 R CB -0.174 30.148 30.300 0.035 0.000 1.264 113 R HN 0.276 nan 8.270 nan 0.000 0.481 114 P HA 0.415 nan 4.420 nan 0.000 0.276 114 P C -0.759 176.551 177.300 0.017 0.000 1.244 114 P CA -0.640 62.481 63.100 0.034 0.000 0.801 114 P CB 0.844 32.566 31.700 0.037 0.000 1.006 115 A N 2.352 125.183 122.820 0.017 0.000 2.332 115 A HA 0.478 4.797 4.320 -0.001 0.000 0.258 115 A C -2.085 175.506 177.584 0.011 0.000 1.087 115 A CA -1.194 50.846 52.037 0.005 0.000 0.802 115 A CB -1.362 17.645 19.000 0.011 0.000 1.042 115 A HN 0.434 nan 8.150 nan 0.000 0.489 116 P HA 0.043 nan 4.420 nan 0.000 0.264 116 P C -0.217 177.096 177.300 0.021 0.000 1.179 116 P CA 0.495 63.594 63.100 -0.002 0.000 0.763 116 P CB 0.331 32.018 31.700 -0.022 0.000 0.806 117 E N 0.839 121.057 120.200 0.030 0.000 2.345 117 E HA 0.081 4.430 4.350 -0.001 0.000 0.259 117 E C 0.685 177.342 176.600 0.096 0.000 1.117 117 E CA -0.520 55.923 56.400 0.072 0.000 0.913 117 E CB 0.200 29.941 29.700 0.067 0.000 1.057 117 E HN 0.349 nan 8.360 nan 0.000 0.432 118 F N 2.043 121.990 119.950 -0.005 0.000 2.115 118 F HA -0.250 4.276 4.527 -0.001 0.000 0.300 118 F C 1.853 177.649 175.800 -0.007 0.000 1.092 118 F CA 2.222 60.218 58.000 -0.005 0.000 1.245 118 F CB 0.049 39.046 39.000 -0.004 0.000 0.995 118 F HN 0.539 nan 8.300 nan 0.000 0.481 119 E N -0.586 119.645 120.200 0.051 0.000 2.427 119 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 119 E C 1.389 177.939 176.600 -0.083 0.000 1.028 119 E CA 1.011 57.384 56.400 -0.045 0.000 0.864 119 E CB -0.542 29.185 29.700 0.045 0.000 0.813 119 E HN 0.598 nan 8.360 nan 0.000 0.514 120 E N 0.679 120.841 120.200 -0.064 0.000 2.481 120 E HA 0.016 4.366 4.350 -0.001 0.000 0.195 120 E C -0.137 176.404 176.600 -0.097 0.000 1.047 120 E CA -0.130 56.232 56.400 -0.064 0.000 0.867 120 E CB 0.209 29.886 29.700 -0.038 0.000 0.858 120 E HN 0.083 nan 8.360 nan 0.000 0.513 121 L N 2.227 123.355 121.223 -0.159 0.000 2.360 121 L HA 0.060 4.399 4.340 -0.001 0.000 0.276 121 L C 0.617 177.386 176.870 -0.168 0.000 1.121 121 L CA -0.252 54.483 54.840 -0.174 0.000 0.845 121 L CB 0.959 42.862 42.059 -0.260 0.000 1.143 121 L HN -0.012 nan 8.230 nan 0.000 0.452 122 S N 1.275 116.905 115.700 -0.116 0.000 2.560 122 S HA 0.148 4.618 4.470 -0.001 0.000 0.284 122 S C 0.911 175.443 174.600 -0.113 0.000 1.327 122 S CA 0.188 58.329 58.200 -0.099 0.000 1.055 122 S CB 0.483 63.642 63.200 -0.068 0.000 0.868 122 S HN 0.764 nan 8.310 nan 0.000 0.506 123 T N -0.844 113.649 114.554 -0.102 0.000 3.085 123 T HA 0.581 4.930 4.350 -0.001 0.000 0.264 123 T C 0.168 174.830 174.700 -0.064 0.000 1.019 123 T CA -0.011 62.028 62.100 -0.101 0.000 0.910 123 T CB -0.050 68.754 68.868 -0.108 0.000 1.059 123 T HN 1.082 nan 8.240 nan 0.000 0.542 124 A N 0.867 123.654 122.820 -0.054 0.000 2.393 124 A HA 0.637 4.956 4.320 -0.001 0.000 0.306 124 A C -0.986 176.575 177.584 -0.038 0.000 1.050 124 A CA -0.802 51.210 52.037 -0.042 0.000 0.724 124 A CB 1.124 20.103 19.000 -0.035 0.000 1.248 124 A HN 0.252 nan 8.150 nan 0.000 0.424 125 D N 1.688 122.067 120.400 -0.036 0.000 2.382 125 D HA 0.387 5.026 4.640 -0.001 0.000 0.245 125 D C -0.240 176.044 176.300 -0.026 0.000 1.120 125 D CA 0.796 54.777 54.000 -0.032 0.000 0.890 125 D CB 1.037 41.816 40.800 -0.034 0.000 1.201 125 D HN 0.598 nan 8.370 nan 0.000 0.433 126 E N 0.761 120.950 120.200 -0.017 0.000 2.292 126 E HA 0.372 4.722 4.350 -0.001 0.000 0.272 126 E C -0.338 176.265 176.600 0.006 0.000 0.881 126 E CA -0.811 55.585 56.400 -0.006 0.000 0.754 126 E CB 2.444 32.147 29.700 0.004 0.000 1.201 126 E HN 0.353 nan 8.360 nan 0.000 0.425 127 I N 2.975 123.552 120.570 0.012 0.000 2.618 127 I HA 0.026 4.195 4.170 -0.001 0.000 0.284 127 I C -0.693 175.459 176.117 0.058 0.000 1.146 127 I CA -0.567 60.752 61.300 0.031 0.000 1.425 127 I CB 0.379 38.391 38.000 0.019 0.000 1.383 127 I HN 0.464 nan 8.210 nan 0.000 0.562 128 L N 8.629 129.889 121.223 0.062 0.000 2.342 128 L HA 0.231 4.570 4.340 -0.001 0.000 0.285 128 L C 0.178 177.082 176.870 0.056 0.000 1.095 128 L CA 0.251 55.115 54.840 0.040 0.000 0.843 128 L CB 0.310 42.380 42.059 0.018 0.000 1.201 128 L HN 0.608 nan 8.230 nan 0.000 0.445 129 E N 3.391 123.689 120.200 0.163 0.000 2.220 129 E HA 0.121 4.470 4.350 -0.001 0.000 0.272 129 E C -0.245 176.467 176.600 0.187 0.000 1.099 129 E CA -0.111 56.406 56.400 0.195 0.000 0.907 129 E CB 0.424 30.305 29.700 0.302 0.000 1.022 129 E HN 0.767 nan 8.360 nan 0.000 0.428 130 T N 0.747 115.280 114.554 -0.035 0.000 2.881 130 T HA 0.360 4.709 4.350 -0.001 0.000 0.278 130 T C 1.348 175.844 174.700 -0.340 0.000 0.982 130 T CA -0.357 61.673 62.100 -0.116 0.000 0.989 130 T CB 1.602 70.298 68.868 -0.287 0.000 1.058 130 T HN 0.403 nan 8.240 nan 0.000 0.529 131 G N 0.571 109.114 108.800 -0.428 0.000 2.440 131 G HA2 0.019 3.978 3.960 -0.001 0.000 0.218 131 G HA3 0.019 3.978 3.960 -0.001 0.000 0.218 131 G C 0.814 175.391 174.900 -0.538 0.000 1.154 131 G CA 0.306 44.869 45.100 -0.896 0.000 0.767 131 G HN 0.809 nan 8.290 nan 0.000 0.552 132 I N 0.845 121.236 120.570 -0.298 0.000 2.533 132 I HA 0.157 4.326 4.170 -0.001 0.000 0.284 132 I C 1.100 177.134 176.117 -0.138 0.000 1.109 132 I CA -0.120 61.103 61.300 -0.127 0.000 1.412 132 I CB 0.917 38.892 38.000 -0.042 0.000 1.396 132 I HN 0.088 nan 8.210 nan 0.000 0.543 133 K N 3.860 124.198 120.400 -0.103 0.000 2.057 133 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 133 K C 1.876 178.424 176.600 -0.086 0.000 1.049 133 K CA 1.082 57.316 56.287 -0.087 0.000 0.931 133 K CB 0.087 32.525 32.500 -0.104 0.000 0.714 133 K HN 0.610 nan 8.250 nan 0.000 0.440 134 V N 2.241 122.108 119.914 -0.078 0.000 2.453 134 V HA -0.156 3.963 4.120 -0.001 0.000 0.247 134 V C 1.967 178.008 176.094 -0.088 0.000 1.048 134 V CA 1.561 63.803 62.300 -0.097 0.000 1.049 134 V CB -0.230 31.561 31.823 -0.054 0.000 0.672 134 V HN 0.395 nan 8.190 nan 0.000 0.457 135 I N -1.370 119.147 120.570 -0.088 0.000 2.500 135 I HA -0.087 4.082 4.170 -0.001 0.000 0.252 135 I C 1.935 177.990 176.117 -0.103 0.000 1.142 135 I CA 2.094 63.329 61.300 -0.107 0.000 1.451 135 I CB -0.566 37.289 38.000 -0.243 0.000 1.093 135 I HN 0.220 nan 8.210 nan 0.000 0.430 136 D N 1.151 121.485 120.400 -0.109 0.000 2.194 136 D HA -0.082 4.558 4.640 -0.001 0.000 0.204 136 D C 2.021 178.366 176.300 0.076 0.000 0.964 136 D CA 1.083 55.066 54.000 -0.027 0.000 0.846 136 D CB 0.008 40.783 40.800 -0.042 0.000 0.962 136 D HN 0.377 nan 8.370 nan 0.000 0.490 137 L N -0.238 120.954 121.223 -0.053 0.000 2.068 137 L HA -0.028 4.311 4.340 -0.001 0.000 0.204 137 L C 1.649 178.497 176.870 -0.037 0.000 1.076 137 L CA 1.403 56.138 54.840 -0.175 0.000 0.753 137 L CB -0.131 41.706 42.059 -0.369 0.000 0.910 137 L HN -0.058 nan 8.230 nan 0.000 0.439 138 L N -0.824 120.360 121.223 -0.066 0.000 2.470 138 L HA 0.420 4.760 4.340 -0.001 0.000 0.219 138 L C 1.031 177.918 176.870 0.029 0.000 1.071 138 L CA 0.873 55.685 54.840 -0.046 0.000 0.850 138 L CB -0.544 41.447 42.059 -0.112 0.000 1.040 138 L HN 0.305 nan 8.230 nan 0.000 0.475 139 A N -0.551 122.300 122.820 0.051 0.000 3.365 139 A HA 0.557 4.876 4.320 -0.001 0.000 0.258 139 A C -2.474 175.204 177.584 0.156 0.000 0.964 139 A CA -0.848 51.248 52.037 0.098 0.000 0.988 139 A CB -0.337 18.727 19.000 0.106 0.000 1.193 139 A HN -0.065 nan 8.150 nan 0.000 0.508 140 P HA -0.033 nan 4.420 nan 0.000 0.263 140 P C -0.544 176.929 177.300 0.287 0.000 1.175 140 P CA 0.931 64.113 63.100 0.136 0.000 0.761 140 P CB 0.011 31.759 31.700 0.079 0.000 0.794 141 Y N 1.020 121.314 120.300 -0.010 0.000 2.319 141 Y HA 0.422 4.971 4.550 -0.001 0.000 0.328 141 Y C 1.017 176.895 175.900 -0.037 0.000 1.133 141 Y CA -1.333 56.748 58.100 -0.032 0.000 1.265 141 Y CB 0.934 39.365 38.460 -0.049 0.000 1.218 141 Y HN 0.331 nan 8.280 nan 0.000 0.508 142 A N 4.442 127.311 122.820 0.082 0.000 2.324 142 A HA 0.391 4.711 4.320 -0.001 0.000 0.330 142 A C -0.652 176.928 177.584 -0.006 0.000 1.165 142 A CA -1.087 50.965 52.037 0.025 0.000 0.813 142 A CB 0.593 19.591 19.000 -0.004 0.000 1.197 142 A HN 0.760 nan 8.150 nan 0.000 0.484 143 K N 0.963 121.356 120.400 -0.011 0.000 2.484 143 K HA 0.303 4.622 4.320 -0.001 0.000 0.280 143 K C 0.988 177.559 176.600 -0.048 0.000 1.013 143 K CA 1.095 57.362 56.287 -0.034 0.000 1.029 143 K CB 0.179 32.664 32.500 -0.025 0.000 0.902 143 K HN 1.571 nan 8.250 nan 0.000 0.481 144 G N 1.792 110.552 108.800 -0.066 0.000 2.176 144 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.252 144 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.252 144 G C 0.294 175.150 174.900 -0.073 0.000 1.024 144 G CA -0.061 44.998 45.100 -0.069 0.000 0.755 144 G HN 0.882 nan 8.290 nan 0.000 0.507 145 G N -0.905 107.839 108.800 -0.093 0.000 2.417 145 G HA2 0.672 4.631 3.960 -0.001 0.000 0.334 145 G HA3 0.672 4.631 3.960 -0.001 0.000 0.334 145 G C -0.592 174.215 174.900 -0.155 0.000 1.150 145 G CA -0.803 44.233 45.100 -0.105 0.000 0.923 145 G HN 0.271 nan 8.290 nan 0.000 0.485 146 K N 0.084 120.403 120.400 -0.135 0.000 2.244 146 K HA 0.601 4.921 4.320 -0.001 0.000 0.260 146 K C -0.828 175.654 176.600 -0.198 0.000 0.951 146 K CA -0.313 55.878 56.287 -0.160 0.000 0.826 146 K CB 1.846 34.299 32.500 -0.078 0.000 1.108 146 K HN 0.283 nan 8.250 nan 0.000 0.433 147 I N 1.460 121.855 120.570 -0.291 0.000 2.465 147 I HA 0.373 4.542 4.170 -0.001 0.000 0.291 147 I C 0.414 176.376 176.117 -0.257 0.000 1.014 147 I CA -0.522 60.575 61.300 -0.338 0.000 1.093 147 I CB 2.244 39.835 38.000 -0.681 0.000 1.267 147 I HN 0.594 nan 8.210 nan 0.000 0.431 148 G N 6.405 115.076 108.800 -0.216 0.000 2.333 148 G HA2 0.482 4.442 3.960 -0.001 0.000 0.290 148 G HA3 0.482 4.442 3.960 -0.001 0.000 0.290 148 G C -0.717 173.863 174.900 -0.533 0.000 1.150 148 G CA -0.421 44.436 45.100 -0.404 0.000 0.895 148 G HN 0.575 nan 8.290 nan 0.000 0.444 149 L N 3.445 124.353 121.223 -0.526 0.000 2.262 149 L HA 0.516 4.856 4.340 -0.001 0.000 0.288 149 L C -1.006 175.620 176.870 -0.407 0.000 1.035 149 L CA -0.823 53.845 54.840 -0.287 0.000 0.820 149 L CB 0.488 42.518 42.059 -0.047 0.000 1.204 149 L HN 0.390 nan 8.230 nan 0.000 0.424 150 F N 3.910 123.917 119.950 0.095 0.000 2.361 150 F HA 0.677 5.203 4.527 -0.000 0.000 0.364 150 F C 0.814 176.694 175.800 0.133 0.000 1.117 150 F CA -0.464 57.604 58.000 0.113 0.000 1.071 150 F CB 1.664 40.699 39.000 0.059 0.000 1.188 150 F HN 0.440 nan 8.300 nan 0.000 0.464 151 G N 0.599 109.574 108.800 0.292 0.000 2.687 151 G HA2 0.530 4.490 3.960 -0.001 0.000 0.291 151 G HA3 0.530 4.490 3.960 -0.001 0.000 0.291 151 G C -0.437 174.582 174.900 0.199 0.000 1.420 151 G CA -0.550 44.681 45.100 0.218 0.000 0.796 151 G HN 0.729 nan 8.290 nan 0.000 0.485 152 G N -1.528 107.357 108.800 0.143 0.000 4.658 152 G HA2 0.584 4.544 3.960 -0.001 0.000 0.279 152 G HA3 0.584 4.544 3.960 -0.001 0.000 0.279 152 G C 0.913 175.850 174.900 0.062 0.000 0.997 152 G CA 1.706 46.865 45.100 0.098 0.000 0.765 152 G HN 2.147 nan 8.290 nan 0.000 0.442 153 A N -0.238 122.623 122.820 0.068 0.000 1.691 153 A HA -0.258 4.061 4.320 -0.001 0.000 0.227 153 A C 2.476 180.090 177.584 0.050 0.000 0.423 153 A CA 2.355 54.422 52.037 0.051 0.000 1.102 153 A CB -1.683 17.332 19.000 0.026 0.000 1.455 153 A HN 1.692 nan 8.150 nan 0.000 0.714 154 G N -0.630 108.201 108.800 0.050 0.000 2.498 154 G HA2 0.122 4.081 3.960 -0.001 0.000 0.219 154 G HA3 0.122 4.081 3.960 -0.001 0.000 0.219 154 G C 1.259 176.210 174.900 0.085 0.000 1.119 154 G CA 2.238 47.371 45.100 0.054 0.000 0.766 154 G HN 1.807 nan 8.290 nan 0.000 0.552 155 V N -2.196 117.777 119.914 0.098 0.000 3.633 155 V HA 0.538 4.658 4.120 -0.001 0.000 0.283 155 V C 1.488 177.663 176.094 0.135 0.000 1.305 155 V CA -0.055 62.319 62.300 0.123 0.000 1.153 155 V CB -0.866 31.029 31.823 0.120 0.000 0.950 155 V HN 0.868 nan 8.190 nan 0.000 0.432 156 G N 1.616 110.480 108.800 0.107 0.000 2.291 156 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.271 156 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.271 156 G C 0.720 175.693 174.900 0.121 0.000 1.099 156 G CA 0.645 45.803 45.100 0.098 0.000 0.919 156 G HN 0.668 nan 8.290 nan 0.000 0.496 157 K N -0.365 120.102 120.400 0.110 0.000 2.097 157 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 157 K C 2.659 179.320 176.600 0.102 0.000 1.049 157 K CA 2.219 58.580 56.287 0.123 0.000 0.933 157 K CB -0.237 32.335 32.500 0.121 0.000 0.717 157 K HN 0.630 nan 8.250 nan 0.000 0.442 158 T N -2.076 112.517 114.554 0.065 0.000 3.014 158 T HA -0.020 4.330 4.350 -0.001 0.000 0.263 158 T C 1.917 176.629 174.700 0.020 0.000 1.078 158 T CA 0.681 62.790 62.100 0.015 0.000 1.135 158 T CB -0.151 68.709 68.868 -0.014 0.000 0.895 158 T HN 0.036 nan 8.240 nan 0.000 0.480 159 V N 1.146 121.101 119.914 0.069 0.000 2.407 159 V HA -0.005 4.114 4.120 -0.001 0.000 0.248 159 V C 2.432 178.623 176.094 0.161 0.000 1.055 159 V CA 1.401 63.775 62.300 0.123 0.000 1.049 159 V CB -0.576 31.338 31.823 0.152 0.000 0.662 159 V HN 0.572 nan 8.190 nan 0.000 0.455 160 L N -0.685 120.649 121.223 0.184 0.000 1.994 160 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 160 L C 2.393 179.310 176.870 0.079 0.000 1.071 160 L CA 2.459 57.404 54.840 0.174 0.000 0.745 160 L CB -0.352 41.836 42.059 0.215 0.000 0.892 160 L HN 0.299 nan 8.230 nan 0.000 0.431 161 I N -0.146 120.458 120.570 0.056 0.000 2.145 161 I HA -0.433 3.736 4.170 -0.001 0.000 0.244 161 I C 2.643 178.670 176.117 -0.150 0.000 1.075 161 I CA 1.750 62.990 61.300 -0.099 0.000 1.332 161 I CB -0.306 37.496 38.000 -0.330 0.000 1.033 161 I HN 0.424 nan 8.210 nan 0.000 0.410 162 Q N -0.107 119.624 119.800 -0.115 0.000 2.079 162 Q HA -0.263 4.076 4.340 -0.001 0.000 0.200 162 Q C 2.146 178.107 176.000 -0.065 0.000 0.974 162 Q CA 1.605 57.354 55.803 -0.091 0.000 0.840 162 Q CB -0.115 28.591 28.738 -0.053 0.000 0.898 162 Q HN 0.355 nan 8.270 nan 0.000 0.430 163 E N 0.537 120.657 120.200 -0.134 0.000 2.077 163 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 163 E C 1.634 178.140 176.600 -0.156 0.000 0.989 163 E CA 0.768 56.993 56.400 -0.292 0.000 0.800 163 E CB -0.155 28.958 29.700 -0.979 0.000 0.746 163 E HN 0.124 nan 8.360 nan 0.000 0.452 164 L N 0.690 121.873 121.223 -0.067 0.000 1.990 164 L HA -0.189 4.150 4.340 -0.001 0.000 0.213 164 L C 2.364 179.325 176.870 0.153 0.000 1.072 164 L CA 1.709 56.603 54.840 0.089 0.000 0.755 164 L CB -0.973 41.266 42.059 0.299 0.000 0.889 164 L HN 0.320 nan 8.230 nan 0.000 0.432 165 I N -0.705 119.973 120.570 0.180 0.000 2.163 165 I HA -0.356 3.813 4.170 -0.001 0.000 0.243 165 I C 2.430 178.596 176.117 0.081 0.000 1.085 165 I CA 1.677 63.076 61.300 0.164 0.000 1.347 165 I CB -0.526 37.527 38.000 0.089 0.000 1.044 165 I HN 0.503 nan 8.210 nan 0.000 0.408 166 N N 1.506 120.234 118.700 0.046 0.000 2.043 166 N HA -0.224 4.515 4.740 -0.001 0.000 0.193 166 N C 1.564 177.116 175.510 0.071 0.000 1.037 166 N CA 1.924 54.996 53.050 0.036 0.000 0.851 166 N CB -0.168 38.343 38.487 0.040 0.000 1.027 166 N HN 0.300 nan 8.380 nan 0.000 0.422 167 N N 0.462 119.237 118.700 0.124 0.000 2.244 167 N HA -0.069 4.671 4.740 -0.001 0.000 0.183 167 N C 1.823 177.490 175.510 0.262 0.000 1.016 167 N CA 0.504 53.700 53.050 0.243 0.000 0.866 167 N CB -0.417 38.229 38.487 0.266 0.000 0.980 167 N HN 0.098 nan 8.380 nan 0.000 0.430 168 V N 1.203 121.218 119.914 0.167 0.000 2.323 168 V HA -0.127 3.992 4.120 -0.001 0.000 0.244 168 V C 2.307 178.474 176.094 0.123 0.000 1.041 168 V CA 1.612 63.990 62.300 0.130 0.000 1.025 168 V CB -0.883 30.938 31.823 -0.003 0.000 0.656 168 V HN 0.273 nan 8.190 nan 0.000 0.451 169 A N -0.553 122.306 122.820 0.064 0.000 1.859 169 A HA -0.366 3.954 4.320 -0.001 0.000 0.217 169 A C 2.115 179.707 177.584 0.014 0.000 1.198 169 A CA 2.571 54.620 52.037 0.021 0.000 0.629 169 A CB -0.775 18.222 19.000 -0.006 0.000 0.830 169 A HN 0.561 nan 8.150 nan 0.000 0.446 170 Q N -0.846 118.955 119.800 0.001 0.000 1.914 170 Q HA -0.236 4.104 4.340 -0.001 0.000 0.222 170 Q C 1.742 177.686 176.000 -0.093 0.000 1.031 170 Q CA 2.483 58.250 55.803 -0.061 0.000 0.886 170 Q CB -0.192 28.504 28.738 -0.070 0.000 0.982 170 Q HN 0.660 nan 8.270 nan 0.000 0.417 171 E N -1.275 118.870 120.200 -0.090 0.000 2.474 171 E HA 0.064 4.414 4.350 -0.001 0.000 0.195 171 E C -0.089 176.310 176.600 -0.335 0.000 1.039 171 E CA 0.080 56.304 56.400 -0.293 0.000 0.881 171 E CB 0.418 29.706 29.700 -0.687 0.000 0.970 171 E HN 0.404 nan 8.360 nan 0.000 0.486 172 H N -1.774 117.267 119.070 -0.049 0.000 3.889 172 H HA 0.485 5.040 4.556 -0.001 0.000 0.351 172 H C 0.942 176.246 175.328 -0.039 0.000 1.657 172 H CA -0.226 55.806 56.048 -0.027 0.000 1.319 172 H CB 0.453 30.216 29.762 0.003 0.000 1.314 172 H HN -0.035 nan 8.280 nan 0.000 0.771 173 G N -0.904 107.970 108.800 0.123 0.000 3.969 173 G HA2 0.356 4.315 3.960 -0.001 0.000 0.291 173 G HA3 0.356 4.315 3.960 -0.001 0.000 0.291 173 G C 0.042 174.940 174.900 -0.004 0.000 1.016 173 G CA 0.122 45.240 45.100 0.031 0.000 0.819 173 G HN 0.679 nan 8.290 nan 0.000 0.493 174 G N 0.558 109.365 108.800 0.011 0.000 2.353 174 G HA2 0.538 4.497 3.960 -0.001 0.000 0.284 174 G HA3 0.538 4.497 3.960 -0.001 0.000 0.284 174 G C 0.178 175.030 174.900 -0.081 0.000 1.172 174 G CA -0.384 44.690 45.100 -0.042 0.000 0.854 174 G HN 0.248 nan 8.290 nan 0.000 0.485 175 L N 1.037 122.153 121.223 -0.178 0.000 2.543 175 L HA 0.571 4.910 4.340 -0.001 0.000 0.231 175 L C 0.645 177.477 176.870 -0.062 0.000 1.194 175 L CA -0.550 54.166 54.840 -0.207 0.000 0.823 175 L CB 1.084 42.810 42.059 -0.555 0.000 1.374 175 L HN 0.435 nan 8.230 nan 0.000 0.507 176 S N -0.792 114.919 115.700 0.018 0.000 2.569 176 S HA 0.643 5.113 4.470 -0.001 0.000 0.280 176 S C -0.993 173.724 174.600 0.195 0.000 1.111 176 S CA -0.605 57.687 58.200 0.153 0.000 0.887 176 S CB 2.431 65.820 63.200 0.314 0.000 1.095 176 S HN 0.213 nan 8.310 nan 0.000 0.476 177 V N 2.294 122.343 119.914 0.224 0.000 2.540 177 V HA 0.531 4.650 4.120 -0.001 0.000 0.302 177 V C -1.261 175.005 176.094 0.288 0.000 1.035 177 V CA -0.652 61.775 62.300 0.212 0.000 0.873 177 V CB 1.468 33.359 31.823 0.114 0.000 0.992 177 V HN 0.850 nan 8.190 nan 0.000 0.428 178 F N 4.104 124.113 119.950 0.099 0.000 2.411 178 F HA 0.756 5.283 4.527 -0.001 0.000 0.352 178 F C 0.331 176.058 175.800 -0.122 0.000 1.123 178 F CA -0.505 57.514 58.000 0.031 0.000 1.044 178 F CB 1.166 40.127 39.000 -0.065 0.000 1.135 178 F HN 0.541 nan 8.300 nan 0.000 0.461 179 A N 4.910 127.347 122.820 -0.638 0.000 2.277 179 A HA 0.611 4.931 4.320 -0.001 0.000 0.318 179 A C 0.049 177.251 177.584 -0.637 0.000 1.339 179 A CA -0.341 51.406 52.037 -0.484 0.000 0.875 179 A CB 0.024 18.832 19.000 -0.319 0.000 1.158 179 A HN 0.998 nan 8.150 nan 0.000 0.514 180 G N 1.281 109.821 108.800 -0.435 0.000 2.338 180 G HA2 0.498 4.457 3.960 -0.001 0.000 0.295 180 G HA3 0.498 4.457 3.960 -0.001 0.000 0.295 180 G C -0.611 174.332 174.900 0.072 0.000 1.132 180 G CA -0.136 44.946 45.100 -0.029 0.000 0.922 180 G HN 0.713 nan 8.290 nan 0.000 0.427 181 V N 2.763 122.726 119.914 0.083 0.000 2.376 181 V HA 0.622 4.742 4.120 -0.001 0.000 0.287 181 V C 1.109 177.293 176.094 0.150 0.000 1.015 181 V CA 0.359 62.721 62.300 0.105 0.000 0.834 181 V CB 0.806 32.673 31.823 0.074 0.000 1.001 181 V HN 1.409 nan 8.190 nan 0.000 0.428 182 G N 3.913 112.806 108.800 0.155 0.000 2.175 182 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.265 182 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.265 182 G C 0.196 175.191 174.900 0.159 0.000 0.979 182 G CA 0.792 45.976 45.100 0.139 0.000 0.663 182 G HN 0.645 nan 8.290 nan 0.000 0.533 183 E N -0.267 120.046 120.200 0.188 0.000 2.961 183 E HA 0.662 5.011 4.350 -0.001 0.000 0.254 183 E C 1.058 177.744 176.600 0.143 0.000 1.192 183 E CA -0.964 55.541 56.400 0.176 0.000 1.069 183 E CB 0.286 30.106 29.700 0.201 0.000 1.338 183 E HN 0.337 nan 8.360 nan 0.000 0.596 184 R N 0.116 120.684 120.500 0.112 0.000 2.401 184 R HA 0.125 4.464 4.340 -0.001 0.000 0.299 184 R C 0.828 177.158 176.300 0.050 0.000 1.064 184 R CA 0.198 56.340 56.100 0.070 0.000 1.000 184 R CB 0.322 30.650 30.300 0.046 0.000 0.973 184 R HN 0.501 nan 8.270 nan 0.000 0.438 185 T N 2.358 116.920 114.554 0.014 0.000 2.833 185 T HA -0.173 4.177 4.350 -0.001 0.000 0.269 185 T C 1.767 176.415 174.700 -0.087 0.000 1.054 185 T CA 1.263 63.328 62.100 -0.058 0.000 1.135 185 T CB -0.126 68.706 68.868 -0.061 0.000 0.869 185 T HN 0.550 nan 8.240 nan 0.000 0.466 186 R N 1.286 121.762 120.500 -0.040 0.000 2.096 186 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 186 R C 2.319 178.606 176.300 -0.022 0.000 1.127 186 R CA 1.793 57.872 56.100 -0.036 0.000 0.968 186 R CB -0.203 30.085 30.300 -0.019 0.000 0.861 186 R HN 0.522 nan 8.270 nan 0.000 0.440 187 E N -0.585 119.617 120.200 0.003 0.000 2.106 187 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 187 E C 1.790 178.413 176.600 0.038 0.000 0.984 187 E CA 1.281 57.701 56.400 0.033 0.000 0.806 187 E CB -0.253 29.487 29.700 0.067 0.000 0.750 187 E HN 0.540 nan 8.360 nan 0.000 0.458 188 G N 0.922 109.720 108.800 -0.003 0.000 2.404 188 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.215 188 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.215 188 G C 1.464 176.263 174.900 -0.168 0.000 1.174 188 G CA 0.889 45.929 45.100 -0.100 0.000 0.780 188 G HN 0.399 nan 8.290 nan 0.000 0.537 189 N N 0.852 119.446 118.700 -0.177 0.000 2.069 189 N HA -0.138 4.602 4.740 -0.001 0.000 0.191 189 N C 1.695 177.307 175.510 0.169 0.000 1.031 189 N CA 1.924 54.961 53.050 -0.022 0.000 0.852 189 N CB -0.255 38.207 38.487 -0.041 0.000 1.018 189 N HN 0.144 nan 8.380 nan 0.000 0.423 190 D N -0.138 120.309 120.400 0.078 0.000 2.104 190 D HA -0.147 4.492 4.640 -0.001 0.000 0.194 190 D C 1.935 178.290 176.300 0.092 0.000 0.994 190 D CA 0.795 54.845 54.000 0.083 0.000 0.830 190 D CB -0.546 40.270 40.800 0.027 0.000 0.959 190 D HN 0.307 nan 8.370 nan 0.000 0.452 191 L N -0.093 121.154 121.223 0.041 0.000 2.017 191 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 191 L C 2.263 179.123 176.870 -0.017 0.000 1.073 191 L CA 1.578 56.397 54.840 -0.035 0.000 0.745 191 L CB -0.913 41.050 42.059 -0.160 0.000 0.894 191 L HN 0.093 nan 8.230 nan 0.000 0.432 192 Y N -0.213 120.045 120.300 -0.069 0.000 2.102 192 Y HA -0.405 4.144 4.550 -0.001 0.000 0.280 192 Y C 2.539 178.354 175.900 -0.142 0.000 1.178 192 Y CA 2.502 60.539 58.100 -0.106 0.000 1.146 192 Y CB -0.349 38.026 38.460 -0.140 0.000 0.968 192 Y HN 0.436 nan 8.280 nan 0.000 0.504 193 H N -1.118 117.971 119.070 0.031 0.000 2.403 193 H HA -0.049 4.506 4.556 -0.001 0.000 0.298 193 H C 2.099 177.383 175.328 -0.073 0.000 1.059 193 H CA 1.259 57.283 56.048 -0.039 0.000 1.363 193 H CB -0.116 29.680 29.762 0.058 0.000 1.410 193 H HN 0.366 nan 8.280 nan 0.000 0.528 194 E N 0.749 120.991 120.200 0.071 0.000 2.114 194 E HA -0.216 4.134 4.350 -0.001 0.000 0.199 194 E C 1.681 178.267 176.600 -0.024 0.000 1.008 194 E CA 2.088 58.509 56.400 0.034 0.000 0.810 194 E CB 0.001 29.702 29.700 0.002 0.000 0.739 194 E HN 0.619 nan 8.360 nan 0.000 0.456 195 M N -1.060 118.468 119.600 -0.120 0.000 2.346 195 M HA 0.277 4.757 4.480 -0.001 0.000 0.280 195 M C 1.184 177.344 176.300 -0.234 0.000 1.075 195 M CA 0.150 55.358 55.300 -0.154 0.000 0.989 195 M CB 0.590 33.087 32.600 -0.172 0.000 1.447 195 M HN -0.111 nan 8.290 nan 0.000 0.511 196 K N 1.282 121.496 120.400 -0.309 0.000 2.323 196 K HA 0.036 4.355 4.320 -0.001 0.000 0.197 196 K C 0.236 176.723 176.600 -0.188 0.000 1.043 196 K CA 1.567 57.630 56.287 -0.375 0.000 0.997 196 K CB 0.050 32.168 32.500 -0.638 0.000 0.807 196 K HN 0.446 nan 8.250 nan 0.000 0.497 197 D N -0.144 120.188 120.400 -0.113 0.000 2.501 197 D HA 0.008 4.647 4.640 -0.001 0.000 0.224 197 D C 0.835 177.092 176.300 -0.072 0.000 1.202 197 D CA 0.026 53.984 54.000 -0.070 0.000 0.829 197 D CB 0.799 41.582 40.800 -0.028 0.000 1.023 197 D HN 0.205 nan 8.370 nan 0.000 0.499 198 S N -0.756 114.903 115.700 -0.069 0.000 2.540 198 S HA 0.392 4.861 4.470 -0.001 0.000 0.218 198 S C 1.927 176.487 174.600 -0.066 0.000 0.977 198 S CA 0.281 58.446 58.200 -0.058 0.000 0.918 198 S CB -0.153 63.036 63.200 -0.018 0.000 0.806 198 S HN 0.511 nan 8.310 nan 0.000 0.496 199 G N 0.698 109.447 108.800 -0.085 0.000 2.234 199 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 199 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 199 G C 0.814 175.666 174.900 -0.080 0.000 0.987 199 G CA 0.365 45.416 45.100 -0.082 0.000 0.625 199 G HN 0.679 nan 8.290 nan 0.000 0.532 200 V N 0.656 120.522 119.914 -0.080 0.000 2.759 200 V HA -0.081 4.039 4.120 -0.001 0.000 0.256 200 V C 2.562 178.609 176.094 -0.078 0.000 1.080 200 V CA 2.011 64.270 62.300 -0.069 0.000 1.101 200 V CB -0.228 31.557 31.823 -0.064 0.000 0.698 200 V HN 0.562 nan 8.190 nan 0.000 0.477 201 I N 1.148 121.647 120.570 -0.119 0.000 2.530 201 I HA -0.218 3.951 4.170 -0.001 0.000 0.257 201 I C 2.492 178.571 176.117 -0.063 0.000 1.179 201 I CA 1.880 63.105 61.300 -0.125 0.000 1.440 201 I CB -0.185 37.667 38.000 -0.247 0.000 1.087 201 I HN 0.443 nan 8.210 nan 0.000 0.440 202 S N -0.660 115.004 115.700 -0.058 0.000 2.453 202 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 202 S C 1.686 176.272 174.600 -0.023 0.000 1.005 202 S CA 0.511 58.691 58.200 -0.034 0.000 0.949 202 S CB -0.336 62.841 63.200 -0.039 0.000 0.774 202 S HN 0.347 nan 8.310 nan 0.000 0.510 203 K N 1.725 122.107 120.400 -0.029 0.000 2.410 203 K HA 0.280 4.599 4.320 -0.001 0.000 0.200 203 K C -0.342 176.252 176.600 -0.011 0.000 1.023 203 K CA 0.204 56.469 56.287 -0.037 0.000 1.149 203 K CB 0.524 33.000 32.500 -0.039 0.000 0.859 203 K HN 0.403 nan 8.250 nan 0.000 0.514 204 T N 0.537 115.108 114.554 0.029 0.000 2.893 204 T HA 0.297 4.646 4.350 -0.001 0.000 0.293 204 T C -0.408 174.379 174.700 0.144 0.000 1.027 204 T CA -0.825 61.329 62.100 0.089 0.000 0.988 204 T CB 2.051 70.970 68.868 0.084 0.000 1.043 204 T HN 0.013 nan 8.240 nan 0.000 0.461 205 S N 2.653 118.479 115.700 0.210 0.000 2.475 205 S HA 0.757 5.226 4.470 -0.001 0.000 0.298 205 S C -0.356 174.411 174.600 0.279 0.000 1.119 205 S CA -1.075 57.300 58.200 0.293 0.000 1.085 205 S CB 0.834 64.247 63.200 0.355 0.000 1.028 205 S HN 0.640 nan 8.310 nan 0.000 0.489 206 M N 2.456 122.237 119.600 0.302 0.000 2.436 206 M HA 0.575 5.054 4.480 -0.001 0.000 0.331 206 M C -1.272 175.159 176.300 0.219 0.000 1.135 206 M CA -0.916 54.517 55.300 0.222 0.000 0.987 206 M CB 1.965 34.719 32.600 0.257 0.000 1.687 206 M HN 0.421 nan 8.290 nan 0.000 0.445 207 V N 2.613 122.518 119.914 -0.015 0.000 2.588 207 V HA 0.553 4.673 4.120 -0.001 0.000 0.304 207 V C -1.284 174.675 176.094 -0.225 0.000 1.042 207 V CA -0.582 61.734 62.300 0.027 0.000 0.877 207 V CB 1.915 33.746 31.823 0.015 0.000 0.996 207 V HN 0.627 nan 8.190 nan 0.000 0.425 208 F N 2.196 122.245 119.950 0.165 0.000 2.477 208 F HA 0.716 5.242 4.527 -0.001 0.000 0.335 208 F C 1.009 176.869 175.800 0.101 0.000 1.130 208 F CA -0.190 57.893 58.000 0.138 0.000 0.948 208 F CB 2.251 41.321 39.000 0.118 0.000 1.154 208 F HN 0.593 nan 8.300 nan 0.000 0.439 209 G N 0.737 109.702 108.800 0.274 0.000 2.726 209 G HA2 0.288 4.247 3.960 -0.001 0.000 0.221 209 G HA3 0.288 4.247 3.960 -0.001 0.000 0.221 209 G C -0.339 174.680 174.900 0.197 0.000 1.327 209 G CA 0.117 45.331 45.100 0.190 0.000 0.884 209 G HN 0.441 nan 8.290 nan 0.000 0.581 210 Q N -1.072 118.851 119.800 0.206 0.000 3.234 210 Q HA -0.159 4.180 4.340 -0.001 0.000 0.026 210 Q C 1.087 177.158 176.000 0.119 0.000 1.709 210 Q CA 0.924 56.836 55.803 0.181 0.000 0.241 210 Q CB -1.198 27.645 28.738 0.177 0.000 0.585 210 Q HN 0.842 nan 8.270 nan 0.000 0.322 211 M N 0.161 119.824 119.600 0.104 0.000 2.700 211 M HA -0.056 4.423 4.480 -0.001 0.000 0.249 211 M C 1.200 177.537 176.300 0.061 0.000 1.082 211 M CA 2.036 57.386 55.300 0.082 0.000 1.077 211 M CB -0.359 32.292 32.600 0.085 0.000 1.477 211 M HN 0.584 nan 8.290 nan 0.000 0.529 212 N N 0.599 119.333 118.700 0.057 0.000 2.424 212 N HA -0.036 4.703 4.740 -0.001 0.000 0.178 212 N C 0.118 175.654 175.510 0.043 0.000 1.060 212 N CA 0.331 53.406 53.050 0.042 0.000 0.901 212 N CB 0.043 38.549 38.487 0.032 0.000 0.979 212 N HN 0.406 nan 8.380 nan 0.000 0.451 213 E N 1.876 122.109 120.200 0.055 0.000 2.374 213 E HA 0.363 4.712 4.350 -0.001 0.000 0.260 213 E C -2.305 174.323 176.600 0.046 0.000 1.101 213 E CA -2.019 54.413 56.400 0.055 0.000 0.907 213 E CB 0.855 30.599 29.700 0.073 0.000 1.014 213 E HN 0.128 nan 8.360 nan 0.000 0.427 214 P HA 0.054 nan 4.420 nan 0.000 0.271 214 P C -2.191 175.130 177.300 0.035 0.000 1.244 214 P CA -0.850 62.270 63.100 0.034 0.000 0.793 214 P CB 0.157 31.878 31.700 0.035 0.000 0.984 215 P HA -0.106 nan 4.420 nan 0.000 0.217 215 P C 1.555 178.871 177.300 0.026 0.000 1.151 215 P CA 1.675 64.784 63.100 0.015 0.000 0.828 215 P CB -0.513 31.186 31.700 -0.000 0.000 0.788 216 G N 0.319 109.142 108.800 0.038 0.000 2.442 216 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.219 216 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.219 216 G C 1.659 176.596 174.900 0.062 0.000 1.141 216 G CA 1.107 46.240 45.100 0.054 0.000 0.763 216 G HN 0.356 nan 8.290 nan 0.000 0.554 217 A N 0.729 123.585 122.820 0.059 0.000 1.854 217 A HA 0.076 4.395 4.320 -0.001 0.000 0.214 217 A C 2.423 180.050 177.584 0.072 0.000 1.192 217 A CA 1.497 53.573 52.037 0.066 0.000 0.611 217 A CB -0.416 18.626 19.000 0.069 0.000 0.832 217 A HN 0.321 nan 8.150 nan 0.000 0.442 218 R N -1.053 119.489 120.500 0.069 0.000 2.103 218 R HA -0.182 4.157 4.340 -0.001 0.000 0.242 218 R C 2.085 178.447 176.300 0.103 0.000 1.142 218 R CA 1.606 57.753 56.100 0.079 0.000 0.960 218 R CB -0.630 29.703 30.300 0.056 0.000 0.858 218 R HN 0.486 nan 8.270 nan 0.000 0.439 219 L N 0.784 122.053 121.223 0.077 0.000 2.056 219 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 219 L C 1.942 178.921 176.870 0.182 0.000 1.078 219 L CA 1.823 56.724 54.840 0.101 0.000 0.749 219 L CB -0.138 41.937 42.059 0.028 0.000 0.901 219 L HN -0.024 nan 8.230 nan 0.000 0.433 220 R N -1.102 119.455 120.500 0.095 0.000 2.173 220 R HA 0.116 4.455 4.340 -0.001 0.000 0.208 220 R C 2.240 178.531 176.300 -0.015 0.000 1.035 220 R CA 0.993 57.109 56.100 0.026 0.000 1.004 220 R CB -1.340 28.968 30.300 0.013 0.000 0.917 220 R HN 0.349 nan 8.270 nan 0.000 0.462 221 V N 1.554 121.482 119.914 0.023 0.000 2.317 221 V HA -0.312 3.808 4.120 -0.001 0.000 0.251 221 V C 2.109 178.163 176.094 -0.067 0.000 1.065 221 V CA 2.313 64.612 62.300 -0.001 0.000 1.049 221 V CB -0.566 31.280 31.823 0.038 0.000 0.651 221 V HN 0.336 nan 8.190 nan 0.000 0.450 222 A N -0.516 122.247 122.820 -0.095 0.000 1.877 222 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 222 A C 2.077 179.533 177.584 -0.213 0.000 1.186 222 A CA 1.982 53.898 52.037 -0.201 0.000 0.620 222 A CB -0.765 18.027 19.000 -0.346 0.000 0.822 222 A HN 0.499 nan 8.150 nan 0.000 0.443 223 L N 0.222 121.317 121.223 -0.214 0.000 2.089 223 L HA -0.206 4.133 4.340 -0.001 0.000 0.213 223 L C 2.679 179.428 176.870 -0.202 0.000 1.079 223 L CA 2.395 57.094 54.840 -0.236 0.000 0.758 223 L CB -1.561 40.310 42.059 -0.315 0.000 0.891 223 L HN 0.433 nan 8.230 nan 0.000 0.433 224 T N -1.067 113.388 114.554 -0.164 0.000 2.614 224 T HA -0.124 4.225 4.350 -0.001 0.000 0.263 224 T C 1.846 176.459 174.700 -0.146 0.000 1.055 224 T CA 1.358 63.370 62.100 -0.145 0.000 1.162 224 T CB -0.867 67.937 68.868 -0.106 0.000 0.863 224 T HN 0.498 nan 8.240 nan 0.000 0.414 225 G N 1.715 110.438 108.800 -0.128 0.000 2.505 225 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 225 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 225 G C 1.522 176.353 174.900 -0.116 0.000 1.145 225 G CA 0.701 45.735 45.100 -0.110 0.000 0.761 225 G HN 0.411 nan 8.290 nan 0.000 0.571 226 L N 0.274 121.407 121.223 -0.150 0.000 2.017 226 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 226 L C 3.013 179.804 176.870 -0.132 0.000 1.073 226 L CA 2.248 56.999 54.840 -0.149 0.000 0.745 226 L CB -0.826 41.124 42.059 -0.182 0.000 0.894 226 L HN 0.247 nan 8.230 nan 0.000 0.432 227 T N 0.250 114.717 114.554 -0.145 0.000 2.684 227 T HA -0.263 4.086 4.350 -0.001 0.000 0.267 227 T C 1.960 176.564 174.700 -0.161 0.000 1.036 227 T CA 1.955 63.967 62.100 -0.146 0.000 1.148 227 T CB -0.172 68.615 68.868 -0.135 0.000 0.863 227 T HN 0.299 nan 8.240 nan 0.000 0.436 228 M N 0.955 120.462 119.600 -0.155 0.000 2.082 228 M HA -0.126 4.354 4.480 -0.001 0.000 0.258 228 M C 2.855 179.110 176.300 -0.075 0.000 1.069 228 M CA 1.913 57.118 55.300 -0.157 0.000 1.102 228 M CB -0.758 31.769 32.600 -0.121 0.000 1.336 228 M HN 0.305 nan 8.290 nan 0.000 0.404 229 A N 0.356 123.175 122.820 -0.001 0.000 1.933 229 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 229 A C 1.896 179.496 177.584 0.028 0.000 1.175 229 A CA 1.614 53.703 52.037 0.087 0.000 0.628 229 A CB -0.753 18.263 19.000 0.028 0.000 0.814 229 A HN 0.580 nan 8.150 nan 0.000 0.444 230 E N -1.767 118.394 120.200 -0.065 0.000 2.333 230 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 230 E C 1.615 178.127 176.600 -0.147 0.000 1.007 230 E CA 1.193 57.532 56.400 -0.102 0.000 0.845 230 E CB -0.256 29.365 29.700 -0.132 0.000 0.766 230 E HN 0.870 nan 8.360 nan 0.000 0.507 231 Y N 0.334 120.426 120.300 -0.347 0.000 2.130 231 Y HA -0.197 4.352 4.550 -0.001 0.000 0.287 231 Y C 1.722 177.418 175.900 -0.340 0.000 1.124 231 Y CA 1.558 59.373 58.100 -0.474 0.000 1.118 231 Y CB -0.371 37.667 38.460 -0.702 0.000 0.994 231 Y HN -0.080 nan 8.280 nan 0.000 0.497 232 F N 0.394 120.398 119.950 0.090 0.000 2.408 232 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 232 F C 2.586 178.338 175.800 -0.079 0.000 1.090 232 F CA 1.235 59.244 58.000 0.015 0.000 1.427 232 F CB -0.239 38.816 39.000 0.092 0.000 1.070 232 F HN 0.056 nan 8.300 nan 0.000 0.549 233 R N 0.397 120.921 120.500 0.039 0.000 2.066 233 R HA -0.078 4.261 4.340 -0.001 0.000 0.224 233 R C 1.483 177.732 176.300 -0.084 0.000 1.122 233 R CA 1.624 57.714 56.100 -0.016 0.000 0.974 233 R CB -0.122 30.157 30.300 -0.034 0.000 0.871 233 R HN 0.069 nan 8.270 nan 0.000 0.435 234 D N 0.047 120.353 120.400 -0.156 0.000 2.214 234 D HA -0.011 4.629 4.640 -0.001 0.000 0.217 234 D C 0.530 176.699 176.300 -0.219 0.000 0.973 234 D CA 0.717 54.617 54.000 -0.167 0.000 0.880 234 D CB -0.124 40.575 40.800 -0.168 0.000 1.031 234 D HN -0.071 nan 8.370 nan 0.000 0.468 235 R N 0.896 121.155 120.500 -0.402 0.000 2.707 235 R HA 0.067 4.406 4.340 -0.001 0.000 0.270 235 R C 0.853 176.951 176.300 -0.337 0.000 1.083 235 R CA 0.155 55.961 56.100 -0.490 0.000 1.182 235 R CB 0.098 29.726 30.300 -1.121 0.000 1.084 235 R HN 0.023 nan 8.270 nan 0.000 0.528 236 E N 0.233 120.319 120.200 -0.190 0.000 3.812 236 E HA -0.256 4.093 4.350 -0.001 0.000 0.321 236 E C 0.280 176.880 176.600 -0.001 0.000 0.674 236 E CA 1.266 57.646 56.400 -0.033 0.000 1.113 236 E CB -1.450 28.315 29.700 0.109 0.000 1.602 236 E HN 1.014 nan 8.360 nan 0.000 0.440 237 G N 2.645 111.421 108.800 -0.040 0.000 2.385 237 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.284 237 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.284 237 G C 0.289 175.195 174.900 0.009 0.000 0.899 237 G CA 1.768 46.856 45.100 -0.020 0.000 1.204 237 G HN 0.599 nan 8.290 nan 0.000 0.486 238 Q N -0.946 118.875 119.800 0.035 0.000 2.576 238 Q HA 0.592 4.932 4.340 -0.001 0.000 0.249 238 Q C -1.080 174.931 176.000 0.020 0.000 1.041 238 Q CA -1.014 54.809 55.803 0.033 0.000 0.928 238 Q CB 1.457 30.218 28.738 0.037 0.000 1.302 238 Q HN 0.080 nan 8.270 nan 0.000 0.504 239 D N 1.416 121.819 120.400 0.006 0.000 2.499 239 D HA 0.317 4.957 4.640 -0.001 0.000 0.225 239 D C -0.523 175.750 176.300 -0.046 0.000 1.124 239 D CA -0.186 53.797 54.000 -0.028 0.000 0.938 239 D CB 1.149 41.918 40.800 -0.052 0.000 1.014 239 D HN 0.283 nan 8.370 nan 0.000 0.517 240 V N 2.025 121.925 119.914 -0.022 0.000 2.953 240 V HA 0.096 4.215 4.120 -0.001 0.000 0.304 240 V C 1.364 177.417 176.094 -0.068 0.000 1.073 240 V CA -0.580 61.711 62.300 -0.014 0.000 1.064 240 V CB 1.505 33.367 31.823 0.066 0.000 1.047 240 V HN 0.275 nan 8.190 nan 0.000 0.478 241 L N 2.059 123.236 121.223 -0.076 0.000 2.129 241 L HA 0.409 4.749 4.340 -0.001 0.000 0.200 241 L C 0.463 177.172 176.870 -0.268 0.000 1.159 241 L CA 1.005 55.722 54.840 -0.205 0.000 0.795 241 L CB -0.625 41.312 42.059 -0.204 0.000 0.951 241 L HN 0.649 nan 8.230 nan 0.000 0.463 242 L N -0.300 120.812 121.223 -0.185 0.000 2.648 242 L HA -0.223 4.116 4.340 -0.001 0.000 0.643 242 L C -1.488 175.173 176.870 -0.349 0.000 1.007 242 L CA 0.224 54.961 54.840 -0.172 0.000 1.346 242 L CB -1.033 40.929 42.059 -0.161 0.000 1.929 242 L HN 0.048 nan 8.230 nan 0.000 0.915 243 F N 5.862 125.716 119.950 -0.160 0.000 2.415 243 F HA 0.648 5.175 4.527 -0.001 0.000 0.348 243 F C 0.852 176.348 175.800 -0.507 0.000 1.119 243 F CA -0.583 57.265 58.000 -0.253 0.000 1.069 243 F CB 1.108 40.033 39.000 -0.125 0.000 1.124 243 F HN 0.179 nan 8.300 nan 0.000 0.472 244 I N 3.098 123.520 120.570 -0.246 0.000 2.328 244 I HA 0.184 4.354 4.170 -0.001 0.000 0.287 244 I C -0.496 175.482 176.117 -0.231 0.000 1.012 244 I CA -0.515 60.593 61.300 -0.320 0.000 1.195 244 I CB 0.925 38.778 38.000 -0.246 0.000 1.350 244 I HN 0.481 nan 8.210 nan 0.000 0.464 245 D N 6.750 126.964 120.400 -0.310 0.000 2.249 245 D HA 0.077 4.717 4.640 -0.001 0.000 0.246 245 D C 0.022 176.367 176.300 0.075 0.000 1.114 245 D CA 0.002 53.992 54.000 -0.018 0.000 0.854 245 D CB 0.681 41.607 40.800 0.210 0.000 1.132 245 D HN 0.413 nan 8.370 nan 0.000 0.461 246 N N 3.381 122.167 118.700 0.142 0.000 2.586 246 N HA -0.235 4.504 4.740 -0.001 0.000 0.282 246 N C 0.930 176.553 175.510 0.188 0.000 1.171 246 N CA 0.160 53.340 53.050 0.216 0.000 0.733 246 N CB -0.806 37.857 38.487 0.294 0.000 0.910 246 N HN 0.647 nan 8.380 nan 0.000 0.548 247 I N 0.760 121.421 120.570 0.152 0.000 2.916 247 I HA -0.208 3.962 4.170 -0.001 0.000 0.267 247 I C 1.808 178.099 176.117 0.290 0.000 1.263 247 I CA 0.750 62.141 61.300 0.152 0.000 1.471 247 I CB -0.093 37.942 38.000 0.059 0.000 1.089 247 I HN 0.501 nan 8.210 nan 0.000 0.468 248 F N 1.293 121.344 119.950 0.168 0.000 2.206 248 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 248 F C 2.264 178.161 175.800 0.162 0.000 1.090 248 F CA 0.980 59.075 58.000 0.159 0.000 1.323 248 F CB -0.167 38.929 39.000 0.160 0.000 1.028 248 F HN -0.142 nan 8.300 nan 0.000 0.492 249 R N 0.065 120.570 120.500 0.008 0.000 2.159 249 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 249 R C 1.952 178.206 176.300 -0.077 0.000 1.131 249 R CA 1.652 57.699 56.100 -0.088 0.000 0.982 249 R CB -1.233 29.135 30.300 0.113 0.000 0.868 249 R HN 0.551 nan 8.270 nan 0.000 0.453 250 F N 0.141 120.027 119.950 -0.106 0.000 2.113 250 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 250 F C 2.237 177.975 175.800 -0.104 0.000 1.103 250 F CA 1.882 59.831 58.000 -0.084 0.000 1.248 250 F CB -0.924 38.037 39.000 -0.064 0.000 0.999 250 F HN 0.078 nan 8.300 nan 0.000 0.475 251 T N -1.162 113.084 114.554 -0.514 0.000 2.951 251 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 251 T C 1.934 176.416 174.700 -0.363 0.000 1.073 251 T CA 1.428 63.173 62.100 -0.592 0.000 1.134 251 T CB -0.634 68.078 68.868 -0.260 0.000 0.884 251 T HN 0.641 nan 8.240 nan 0.000 0.479 252 Q N 0.071 119.641 119.800 -0.384 0.000 2.187 252 Q HA 0.094 4.433 4.340 -0.001 0.000 0.199 252 Q C 2.485 178.363 176.000 -0.204 0.000 0.957 252 Q CA 1.079 56.711 55.803 -0.285 0.000 0.857 252 Q CB -0.446 28.008 28.738 -0.474 0.000 0.929 252 Q HN 0.702 nan 8.270 nan 0.000 0.453 253 A N 0.616 123.308 122.820 -0.213 0.000 1.933 253 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 253 A C 2.234 179.722 177.584 -0.161 0.000 1.175 253 A CA 1.513 53.465 52.037 -0.142 0.000 0.628 253 A CB -1.235 17.706 19.000 -0.098 0.000 0.814 253 A HN 0.584 nan 8.150 nan 0.000 0.444 254 G N -0.516 108.119 108.800 -0.275 0.000 2.476 254 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.218 254 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.218 254 G C 1.855 176.690 174.900 -0.109 0.000 1.164 254 G CA 1.420 46.382 45.100 -0.229 0.000 0.768 254 G HN 0.487 nan 8.290 nan 0.000 0.560 255 S N 0.537 116.185 115.700 -0.086 0.000 2.368 255 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 255 S C 2.218 176.779 174.600 -0.065 0.000 1.030 255 S CA 1.473 59.640 58.200 -0.056 0.000 0.999 255 S CB -0.230 62.912 63.200 -0.097 0.000 0.844 255 S HN 0.622 nan 8.310 nan 0.000 0.459 256 E N 0.662 120.819 120.200 -0.072 0.000 2.051 256 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 256 E C 2.152 178.734 176.600 -0.030 0.000 0.991 256 E CA 1.308 57.678 56.400 -0.050 0.000 0.799 256 E CB -0.348 29.326 29.700 -0.043 0.000 0.748 256 E HN 0.287 nan 8.360 nan 0.000 0.449 257 V N 1.223 121.121 119.914 -0.027 0.000 2.343 257 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 257 V C 2.514 178.608 176.094 -0.001 0.000 1.051 257 V CA 1.946 64.243 62.300 -0.006 0.000 1.036 257 V CB -0.507 31.318 31.823 0.004 0.000 0.654 257 V HN 0.262 nan 8.190 nan 0.000 0.451 258 S N -0.330 115.365 115.700 -0.009 0.000 2.368 258 S HA -0.196 4.274 4.470 -0.001 0.000 0.225 258 S C 2.165 176.763 174.600 -0.003 0.000 1.030 258 S CA 1.642 59.842 58.200 -0.001 0.000 0.999 258 S CB -0.361 62.839 63.200 -0.001 0.000 0.844 258 S HN 0.620 nan 8.310 nan 0.000 0.459 259 A N 1.553 124.365 122.820 -0.013 0.000 1.883 259 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 259 A C 2.211 179.791 177.584 -0.006 0.000 1.186 259 A CA 1.668 53.696 52.037 -0.015 0.000 0.624 259 A CB -1.009 17.975 19.000 -0.026 0.000 0.822 259 A HN 0.575 nan 8.150 nan 0.000 0.444 260 L N -0.784 120.436 121.223 -0.004 0.000 2.081 260 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 260 L C 1.974 178.849 176.870 0.009 0.000 1.080 260 L CA 1.019 55.861 54.840 0.003 0.000 0.754 260 L CB -0.418 41.646 42.059 0.008 0.000 0.893 260 L HN 0.373 nan 8.230 nan 0.000 0.433 261 L N -0.327 120.903 121.223 0.011 0.000 2.627 261 L HA 0.158 4.498 4.340 -0.001 0.000 0.233 261 L C 1.181 178.057 176.870 0.010 0.000 1.144 261 L CA 0.236 55.085 54.840 0.014 0.000 0.892 261 L CB -0.648 41.422 42.059 0.019 0.000 1.039 261 L HN 0.391 nan 8.230 nan 0.000 0.442 262 G N 1.165 109.969 108.800 0.006 0.000 2.333 262 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.296 262 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.296 262 G C 0.362 175.264 174.900 0.005 0.000 1.059 262 G CA 0.020 45.122 45.100 0.004 0.000 1.050 262 G HN 0.361 nan 8.290 nan 0.000 0.508 263 R N -0.918 119.585 120.500 0.005 0.000 2.524 263 R HA 0.675 5.015 4.340 -0.001 0.000 0.236 263 R C 2.007 178.311 176.300 0.006 0.000 1.240 263 R CA -0.333 55.771 56.100 0.007 0.000 1.111 263 R CB 0.153 30.459 30.300 0.010 0.000 1.436 263 R HN 0.294 nan 8.270 nan 0.000 0.573 264 M N 0.707 120.313 119.600 0.010 0.000 5.579 264 M HA -0.239 4.241 4.480 -0.001 0.000 0.326 264 M C -1.345 174.959 176.300 0.008 0.000 0.956 264 M CA 2.192 57.499 55.300 0.011 0.000 1.026 264 M CB -0.863 31.747 32.600 0.017 0.000 1.184 264 M HN 0.442 nan 8.290 nan 0.000 0.847 265 P HA 0.290 nan 4.420 nan 0.000 0.307 265 P C -1.335 175.983 177.300 0.029 0.000 1.307 265 P CA -0.628 62.483 63.100 0.018 0.000 0.814 265 P CB 1.059 32.762 31.700 0.005 0.000 1.311 266 S N -0.904 114.827 115.700 0.052 0.000 2.572 266 S HA 0.186 4.656 4.470 -0.001 0.000 0.267 266 S C 1.300 175.930 174.600 0.049 0.000 1.361 266 S CA 0.187 58.425 58.200 0.064 0.000 1.009 266 S CB -0.334 62.933 63.200 0.111 0.000 0.888 266 S HN 0.519 nan 8.310 nan 0.000 0.553 267 A N 2.564 125.412 122.820 0.046 0.000 2.239 267 A HA 0.137 4.457 4.320 -0.001 0.000 0.209 267 A C 1.599 179.205 177.584 0.037 0.000 1.171 267 A CA 0.943 52.999 52.037 0.032 0.000 0.768 267 A CB -0.494 18.523 19.000 0.028 0.000 0.790 267 A HN 1.158 nan 8.150 nan 0.000 0.478 268 V N -1.734 118.222 119.914 0.069 0.000 3.376 268 V HA 0.474 4.594 4.120 -0.001 0.000 0.313 268 V C 1.195 177.281 176.094 -0.012 0.000 1.393 268 V CA 1.247 63.593 62.300 0.077 0.000 1.125 268 V CB -0.329 31.601 31.823 0.178 0.000 1.037 268 V HN 1.099 nan 8.190 nan 0.000 0.440 269 G N -0.361 108.414 108.800 -0.042 0.000 2.284 269 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.216 269 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.216 269 G C 0.052 174.847 174.900 -0.174 0.000 1.009 269 G CA 0.153 45.159 45.100 -0.158 0.000 0.625 269 G HN 0.494 nan 8.290 nan 0.000 0.501 270 Y N 1.937 122.232 120.300 -0.009 0.000 2.335 270 Y HA 0.452 5.001 4.550 -0.001 0.000 0.348 270 Y C 1.436 177.321 175.900 -0.025 0.000 1.280 270 Y CA 0.294 58.380 58.100 -0.023 0.000 1.504 270 Y CB 0.259 38.709 38.460 -0.016 0.000 1.366 270 Y HN 0.388 nan 8.280 nan 0.000 0.621 271 Q N 1.960 121.855 119.800 0.159 0.000 2.432 271 Q HA 0.075 4.414 4.340 -0.001 0.000 0.264 271 Q C -1.831 174.210 176.000 0.068 0.000 1.035 271 Q CA -1.049 54.796 55.803 0.071 0.000 0.908 271 Q CB -0.239 28.521 28.738 0.036 0.000 1.280 271 Q HN 0.320 nan 8.270 nan 0.000 0.455 272 P HA -0.121 nan 4.420 nan 0.000 0.222 272 P C 0.306 177.626 177.300 0.033 0.000 1.147 272 P CA 1.230 64.352 63.100 0.037 0.000 0.790 272 P CB 0.218 31.934 31.700 0.027 0.000 0.780 273 T N -4.849 109.724 114.554 0.032 0.000 3.215 273 T HA 0.212 4.562 4.350 -0.001 0.000 0.271 273 T C 1.200 175.914 174.700 0.022 0.000 1.012 273 T CA -0.405 61.714 62.100 0.031 0.000 0.899 273 T CB -0.805 68.084 68.868 0.036 0.000 1.089 273 T HN -0.169 nan 8.240 nan 0.000 0.552 274 L N 2.285 123.516 121.223 0.014 0.000 1.965 274 L HA -0.118 4.221 4.340 -0.001 0.000 0.226 274 L C 2.745 179.620 176.870 0.010 0.000 1.083 274 L CA 2.722 57.552 54.840 -0.018 0.000 0.790 274 L CB -1.076 40.951 42.059 -0.053 0.000 0.898 274 L HN 0.398 nan 8.230 nan 0.000 0.439 275 A N -2.296 120.541 122.820 0.028 0.000 1.902 275 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 275 A C 2.266 179.906 177.584 0.093 0.000 1.181 275 A CA 2.264 54.342 52.037 0.069 0.000 0.623 275 A CB -1.221 17.812 19.000 0.055 0.000 0.818 275 A HN 0.591 nan 8.150 nan 0.000 0.443 276 T N 0.102 114.698 114.554 0.070 0.000 2.652 276 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 276 T C 1.778 176.533 174.700 0.091 0.000 1.039 276 T CA 1.801 63.946 62.100 0.076 0.000 1.153 276 T CB -0.317 68.588 68.868 0.063 0.000 0.863 276 T HN 0.672 nan 8.240 nan 0.000 0.428 277 E N 0.409 120.661 120.200 0.088 0.000 2.118 277 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 277 E C 2.121 178.844 176.600 0.205 0.000 0.992 277 E CA 1.180 57.655 56.400 0.124 0.000 0.804 277 E CB -0.231 29.506 29.700 0.061 0.000 0.741 277 E HN 0.325 nan 8.360 nan 0.000 0.458 278 M N 0.563 120.273 119.600 0.184 0.000 2.132 278 M HA -0.008 4.471 4.480 -0.001 0.000 0.263 278 M C 2.071 178.360 176.300 -0.018 0.000 1.065 278 M CA 1.947 57.358 55.300 0.185 0.000 1.122 278 M CB -0.479 32.223 32.600 0.170 0.000 1.365 278 M HN 0.056 nan 8.290 nan 0.000 0.411 279 G N -0.736 108.106 108.800 0.070 0.000 2.408 279 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 279 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 279 G C 1.465 176.374 174.900 0.015 0.000 1.150 279 G CA 0.686 45.833 45.100 0.078 0.000 0.776 279 G HN 0.607 nan 8.290 nan 0.000 0.542 280 Q N -0.808 119.013 119.800 0.035 0.000 2.124 280 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 280 Q C 2.418 178.392 176.000 -0.043 0.000 0.977 280 Q CA 1.087 56.902 55.803 0.020 0.000 0.850 280 Q CB -0.166 28.604 28.738 0.053 0.000 0.901 280 Q HN 0.475 nan 8.270 nan 0.000 0.429 281 L N 0.243 121.413 121.223 -0.088 0.000 2.034 281 L HA -0.128 4.211 4.340 -0.001 0.000 0.203 281 L C 2.078 178.810 176.870 -0.231 0.000 1.074 281 L CA 1.711 56.426 54.840 -0.208 0.000 0.748 281 L CB -0.533 41.288 42.059 -0.397 0.000 0.905 281 L HN 0.054 nan 8.230 nan 0.000 0.439 282 Q N 0.062 119.685 119.800 -0.295 0.000 2.135 282 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 282 Q C 2.053 177.955 176.000 -0.163 0.000 0.981 282 Q CA 1.395 56.998 55.803 -0.334 0.000 0.856 282 Q CB -0.341 27.934 28.738 -0.772 0.000 0.902 282 Q HN 0.607 nan 8.270 nan 0.000 0.425 283 E N 0.405 120.550 120.200 -0.092 0.000 2.338 283 E HA -0.098 4.251 4.350 -0.001 0.000 0.197 283 E C 1.812 178.390 176.600 -0.036 0.000 1.007 283 E CA 0.462 56.854 56.400 -0.015 0.000 0.849 283 E CB 0.014 29.729 29.700 0.025 0.000 0.774 283 E HN 0.310 nan 8.360 nan 0.000 0.506 284 R N -0.043 120.414 120.500 -0.071 0.000 2.200 284 R HA 0.154 4.493 4.340 -0.001 0.000 0.208 284 R C 0.850 177.098 176.300 -0.086 0.000 1.033 284 R CA 0.135 56.191 56.100 -0.073 0.000 1.000 284 R CB 0.185 30.431 30.300 -0.090 0.000 0.906 284 R HN 0.051 nan 8.270 nan 0.000 0.462 285 I N 1.856 122.363 120.570 -0.106 0.000 2.372 285 I HA 0.011 4.181 4.170 -0.001 0.000 0.298 285 I C 0.213 176.281 176.117 -0.082 0.000 1.137 285 I CA 0.363 61.597 61.300 -0.110 0.000 1.314 285 I CB 0.597 38.511 38.000 -0.142 0.000 1.444 285 I HN -0.003 nan 8.210 nan 0.000 0.541 286 T N 2.886 117.397 114.554 -0.072 0.000 2.769 286 T HA 0.257 4.606 4.350 -0.001 0.000 0.306 286 T C -0.927 173.738 174.700 -0.058 0.000 1.400 286 T CA -0.625 61.441 62.100 -0.058 0.000 1.007 286 T CB 1.897 70.738 68.868 -0.044 0.000 1.392 286 T HN 0.280 nan 8.240 nan 0.000 0.500 287 S N 2.179 117.846 115.700 -0.055 0.000 2.409 287 S HA 0.488 4.958 4.470 -0.001 0.000 0.308 287 S C 0.373 174.938 174.600 -0.057 0.000 1.080 287 S CA -0.235 57.933 58.200 -0.053 0.000 1.081 287 S CB -0.087 63.084 63.200 -0.048 0.000 1.009 287 S HN 0.830 nan 8.310 nan 0.000 0.502 288 T N 3.546 118.067 114.554 -0.055 0.000 2.793 288 T HA 0.330 4.679 4.350 -0.001 0.000 0.299 288 T C 1.338 176.004 174.700 -0.055 0.000 1.038 288 T CA -0.198 61.867 62.100 -0.059 0.000 0.948 288 T CB 0.518 69.354 68.868 -0.054 0.000 1.231 288 T HN 0.713 nan 8.240 nan 0.000 0.538 289 K N -0.238 120.129 120.400 -0.056 0.000 2.167 289 K HA 0.097 4.416 4.320 -0.001 0.000 0.203 289 K C 2.200 178.777 176.600 -0.039 0.000 1.052 289 K CA 1.009 57.267 56.287 -0.049 0.000 0.956 289 K CB 0.043 32.514 32.500 -0.050 0.000 0.735 289 K HN 0.416 nan 8.250 nan 0.000 0.451 290 K N 0.186 120.562 120.400 -0.040 0.000 2.362 290 K HA 0.023 4.342 4.320 -0.001 0.000 0.200 290 K C 0.475 177.056 176.600 -0.031 0.000 1.046 290 K CA 0.445 56.711 56.287 -0.036 0.000 0.952 290 K CB 0.011 32.484 32.500 -0.045 0.000 0.753 290 K HN 0.276 nan 8.250 nan 0.000 0.466 291 G N 0.503 109.282 108.800 -0.035 0.000 2.797 291 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.686 291 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.686 291 G C -0.072 174.810 174.900 -0.029 0.000 1.452 291 G CA -0.012 45.069 45.100 -0.032 0.000 0.986 291 G HN 0.237 nan 8.290 nan 0.000 0.595 292 S N 0.422 116.100 115.700 -0.035 0.000 7.065 292 S HA 0.167 4.636 4.470 -0.001 0.000 0.081 292 S C 0.368 174.936 174.600 -0.054 0.000 1.518 292 S CA 0.340 58.519 58.200 -0.036 0.000 0.926 292 S CB -0.778 62.407 63.200 -0.026 0.000 1.180 292 S HN 1.509 nan 8.310 nan 0.000 0.546 293 I N 3.225 123.758 120.570 -0.060 0.000 2.742 293 I HA 0.201 4.371 4.170 -0.001 0.000 0.287 293 I C -0.575 175.474 176.117 -0.113 0.000 1.186 293 I CA 0.707 61.957 61.300 -0.084 0.000 1.417 293 I CB 0.373 38.321 38.000 -0.087 0.000 1.377 293 I HN 0.356 nan 8.210 nan 0.000 0.556 294 T N 4.545 119.012 114.554 -0.146 0.000 2.864 294 T HA 0.180 4.530 4.350 -0.001 0.000 0.310 294 T C -0.080 174.461 174.700 -0.266 0.000 1.040 294 T CA -0.495 61.498 62.100 -0.178 0.000 0.977 294 T CB 1.272 70.051 68.868 -0.147 0.000 0.976 294 T HN 0.579 nan 8.240 nan 0.000 0.459 295 S N 2.888 118.427 115.700 -0.268 0.000 2.475 295 S HA 0.526 4.996 4.470 -0.001 0.000 0.281 295 S C -0.134 174.248 174.600 -0.364 0.000 1.198 295 S CA -0.694 57.313 58.200 -0.321 0.000 1.063 295 S CB -0.177 62.871 63.200 -0.253 0.000 0.972 295 S HN 0.472 nan 8.310 nan 0.000 0.486 296 I N 4.995 125.291 120.570 -0.456 0.000 2.307 296 I HA 0.318 4.488 4.170 -0.001 0.000 0.289 296 I C 0.155 176.176 176.117 -0.159 0.000 1.021 296 I CA 0.255 61.366 61.300 -0.315 0.000 1.224 296 I CB 1.396 39.260 38.000 -0.227 0.000 1.376 296 I HN 0.583 nan 8.210 nan 0.000 0.470 297 Q N 4.942 124.649 119.800 -0.155 0.000 2.348 297 Q HA 0.716 5.056 4.340 -0.001 0.000 0.265 297 Q C -0.380 175.555 176.000 -0.108 0.000 0.998 297 Q CA -0.797 54.937 55.803 -0.116 0.000 0.831 297 Q CB 1.976 30.641 28.738 -0.122 0.000 1.251 297 Q HN 0.766 nan 8.270 nan 0.000 0.456 298 A N 4.343 127.146 122.820 -0.029 0.000 2.454 298 A HA 0.396 4.716 4.320 -0.001 0.000 0.260 298 A C -0.305 177.295 177.584 0.027 0.000 1.106 298 A CA -0.076 51.958 52.037 -0.005 0.000 0.780 298 A CB -0.067 18.993 19.000 0.099 0.000 1.044 298 A HN 0.756 nan 8.150 nan 0.000 0.498 299 I N 3.207 123.753 120.570 -0.040 0.000 2.382 299 I HA 0.240 4.409 4.170 -0.001 0.000 0.285 299 I C 0.157 176.476 176.117 0.337 0.000 1.007 299 I CA -0.262 61.124 61.300 0.144 0.000 1.142 299 I CB 1.189 39.268 38.000 0.131 0.000 1.289 299 I HN 0.898 nan 8.210 nan 0.000 0.453 300 Y N 7.226 127.662 120.300 0.227 0.000 2.333 300 Y HA 0.193 4.742 4.550 -0.001 0.000 0.287 300 Y C 1.178 177.154 175.900 0.127 0.000 1.149 300 Y CA 0.887 59.121 58.100 0.224 0.000 1.193 300 Y CB 0.414 38.983 38.460 0.182 0.000 1.175 300 Y HN 0.256 nan 8.280 nan 0.000 0.518 301 V N 3.226 122.924 119.914 -0.360 0.000 4.364 301 V HA -0.222 3.898 4.120 -0.001 0.000 0.463 301 V C -2.132 173.418 176.094 -0.906 0.000 0.683 301 V CA 0.094 61.815 62.300 -0.966 0.000 1.829 301 V CB -0.342 30.792 31.823 -1.150 0.000 2.191 301 V HN 0.424 nan 8.190 nan 0.000 0.495 302 P HA -0.092 nan 4.420 nan 0.000 0.215 302 P C 1.717 178.834 177.300 -0.304 0.000 1.153 302 P CA 2.551 65.460 63.100 -0.318 0.000 0.853 302 P CB 0.001 31.746 31.700 0.076 0.000 0.788 303 A N -0.480 122.171 122.820 -0.281 0.000 2.024 303 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 303 A C 1.170 178.564 177.584 -0.317 0.000 1.164 303 A CA 1.981 53.880 52.037 -0.230 0.000 0.643 303 A CB -1.471 17.422 19.000 -0.179 0.000 0.806 303 A HN 0.148 nan 8.150 nan 0.000 0.451 304 D N -2.166 117.922 120.400 -0.520 0.000 2.946 304 D HA -0.141 4.498 4.640 -0.001 0.000 0.202 304 D C -0.244 175.655 176.300 -0.668 0.000 1.068 304 D CA 1.613 55.232 54.000 -0.635 0.000 1.011 304 D CB -1.168 39.431 40.800 -0.335 0.000 1.105 304 D HN 0.618 nan 8.370 nan 0.000 0.425 305 D N -0.319 119.773 120.400 -0.514 0.000 2.339 305 D HA 0.109 4.748 4.640 -0.001 0.000 0.241 305 D C 0.265 176.333 176.300 -0.386 0.000 1.183 305 D CA -0.196 53.594 54.000 -0.349 0.000 0.859 305 D CB 0.078 40.773 40.800 -0.175 0.000 1.067 305 D HN 0.101 nan 8.370 nan 0.000 0.484 306 Y N 2.061 122.335 120.300 -0.045 0.000 2.470 306 Y HA 0.125 4.675 4.550 -0.001 0.000 0.284 306 Y C 2.107 178.000 175.900 -0.011 0.000 1.188 306 Y CA -0.008 58.075 58.100 -0.029 0.000 1.269 306 Y CB 0.470 39.014 38.460 0.140 0.000 1.094 306 Y HN 0.352 nan 8.280 nan 0.000 0.518 307 T N -0.827 113.773 114.554 0.077 0.000 3.060 307 T HA -0.035 4.315 4.350 -0.001 0.000 0.249 307 T C 0.441 175.149 174.700 0.015 0.000 1.079 307 T CA -0.042 62.092 62.100 0.057 0.000 1.013 307 T CB -0.269 68.625 68.868 0.043 0.000 0.975 307 T HN 0.288 nan 8.240 nan 0.000 0.518 308 D N 1.496 121.890 120.400 -0.009 0.000 2.449 308 D HA 0.003 4.642 4.640 -0.001 0.000 0.236 308 D C -1.657 174.611 176.300 -0.052 0.000 1.149 308 D CA -1.430 52.572 54.000 0.003 0.000 0.878 308 D CB 1.688 42.501 40.800 0.021 0.000 1.198 308 D HN 0.067 nan 8.370 nan 0.000 0.446 309 P HA -0.128 nan 4.420 nan 0.000 0.216 309 P C 0.878 177.980 177.300 -0.330 0.000 1.150 309 P CA 1.714 64.692 63.100 -0.204 0.000 0.837 309 P CB 0.087 31.642 31.700 -0.242 0.000 0.786 310 A N 0.032 122.562 122.820 -0.482 0.000 1.845 310 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 310 A C -0.030 177.498 177.584 -0.093 0.000 1.195 310 A CA 2.118 53.971 52.037 -0.306 0.000 0.616 310 A CB -2.285 16.716 19.000 0.002 0.000 0.832 310 A HN 0.205 nan 8.150 nan 0.000 0.443 311 P HA -0.040 nan 4.420 nan 0.000 0.217 311 P C 1.751 178.674 177.300 -0.629 0.000 1.151 311 P CA 1.768 64.636 63.100 -0.386 0.000 0.828 311 P CB -0.168 31.356 31.700 -0.293 0.000 0.788 312 A N -0.401 122.234 122.820 -0.308 0.000 1.884 312 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 312 A C 2.264 179.823 177.584 -0.042 0.000 1.197 312 A CA 2.989 54.953 52.037 -0.121 0.000 0.637 312 A CB -2.026 16.947 19.000 -0.045 0.000 0.827 312 A HN 0.185 nan 8.150 nan 0.000 0.450 313 T N -0.365 114.159 114.554 -0.050 0.000 2.708 313 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 313 T C 2.015 176.808 174.700 0.155 0.000 1.037 313 T CA 1.925 64.050 62.100 0.041 0.000 1.146 313 T CB -0.702 68.178 68.868 0.019 0.000 0.865 313 T HN 0.588 nan 8.240 nan 0.000 0.435 314 T N 1.792 116.406 114.554 0.101 0.000 2.720 314 T HA -0.025 4.324 4.350 -0.001 0.000 0.268 314 T C 1.643 176.544 174.700 0.336 0.000 1.037 314 T CA 1.061 63.281 62.100 0.200 0.000 1.144 314 T CB -0.630 68.307 68.868 0.115 0.000 0.864 314 T HN 0.430 nan 8.240 nan 0.000 0.444 315 F N 1.345 121.369 119.950 0.123 0.000 2.216 315 F HA -0.104 4.422 4.527 -0.001 0.000 0.300 315 F C 2.847 178.670 175.800 0.040 0.000 1.085 315 F CA 0.216 58.264 58.000 0.081 0.000 1.326 315 F CB -0.314 38.722 39.000 0.061 0.000 1.027 315 F HN 0.170 nan 8.300 nan 0.000 0.497 316 A N -0.598 122.339 122.820 0.194 0.000 2.084 316 A HA -0.234 4.086 4.320 -0.001 0.000 0.221 316 A C 1.633 179.113 177.584 -0.173 0.000 1.161 316 A CA 1.674 53.688 52.037 -0.039 0.000 0.653 316 A CB -0.864 18.040 19.000 -0.160 0.000 0.802 316 A HN 0.473 nan 8.150 nan 0.000 0.457 317 H N -2.139 116.978 119.070 0.080 0.000 2.654 317 H HA 0.209 4.764 4.556 -0.001 0.000 0.264 317 H C -0.167 175.169 175.328 0.014 0.000 0.954 317 H CA -0.293 55.776 56.048 0.034 0.000 1.199 317 H CB 0.060 29.835 29.762 0.021 0.000 1.446 317 H HN 0.272 nan 8.280 nan 0.000 0.516 318 L N 2.049 123.356 121.223 0.141 0.000 2.483 318 L HA -0.065 4.274 4.340 -0.001 0.000 0.276 318 L C 1.135 178.002 176.870 -0.004 0.000 1.213 318 L CA 0.784 55.654 54.840 0.049 0.000 0.843 318 L CB 0.466 42.550 42.059 0.043 0.000 1.107 318 L HN 0.153 nan 8.230 nan 0.000 0.487 319 D N 1.089 121.464 120.400 -0.041 0.000 2.500 319 D HA 0.425 5.065 4.640 -0.001 0.000 0.218 319 D C -0.102 176.171 176.300 -0.046 0.000 1.140 319 D CA 0.415 54.390 54.000 -0.042 0.000 0.830 319 D CB 1.133 41.903 40.800 -0.049 0.000 1.055 319 D HN 0.527 nan 8.370 nan 0.000 0.512 320 A N 0.324 123.104 122.820 -0.066 0.000 2.599 320 A HA 0.568 4.888 4.320 -0.001 0.000 0.294 320 A C -0.913 176.644 177.584 -0.044 0.000 1.055 320 A CA -0.630 51.385 52.037 -0.038 0.000 0.683 320 A CB 1.256 20.247 19.000 -0.015 0.000 1.278 320 A HN -0.051 nan 8.150 nan 0.000 0.412 321 T N -0.945 113.623 114.554 0.024 0.000 2.886 321 T HA 0.764 5.113 4.350 -0.001 0.000 0.292 321 T C -0.528 174.258 174.700 0.144 0.000 1.012 321 T CA -0.500 61.657 62.100 0.094 0.000 0.982 321 T CB 1.657 70.665 68.868 0.234 0.000 1.018 321 T HN 0.718 nan 8.240 nan 0.000 0.451 322 T N 3.310 117.961 114.554 0.161 0.000 2.779 322 T HA 0.479 4.828 4.350 -0.001 0.000 0.280 322 T C -0.419 174.427 174.700 0.244 0.000 0.987 322 T CA -0.714 61.505 62.100 0.198 0.000 0.966 322 T CB 0.434 69.439 68.868 0.229 0.000 0.933 322 T HN 0.693 nan 8.240 nan 0.000 0.442 323 N N 2.689 121.516 118.700 0.212 0.000 2.558 323 N HA 0.363 5.102 4.740 -0.001 0.000 0.242 323 N C -1.131 174.479 175.510 0.166 0.000 0.979 323 N CA -0.713 52.471 53.050 0.223 0.000 0.931 323 N CB 0.626 39.197 38.487 0.141 0.000 1.122 323 N HN 0.260 nan 8.380 nan 0.000 0.508 324 L N 2.241 123.575 121.223 0.186 0.000 2.418 324 L HA 0.162 4.501 4.340 -0.001 0.000 0.274 324 L C 0.334 177.282 176.870 0.129 0.000 1.135 324 L CA 0.470 55.400 54.840 0.151 0.000 0.870 324 L CB 0.055 42.211 42.059 0.161 0.000 1.154 324 L HN 0.439 nan 8.230 nan 0.000 0.462 325 E N 3.783 124.040 120.200 0.095 0.000 2.113 325 E HA 0.176 4.526 4.350 -0.001 0.000 0.273 325 E C 0.874 177.510 176.600 0.060 0.000 0.924 325 E CA -0.312 56.132 56.400 0.073 0.000 0.764 325 E CB 1.339 31.070 29.700 0.051 0.000 1.104 325 E HN 0.390 nan 8.360 nan 0.000 0.406 326 R N 3.403 123.943 120.500 0.066 0.000 2.117 326 R HA -0.184 4.156 4.340 -0.001 0.000 0.243 326 R C 1.268 177.586 176.300 0.028 0.000 1.143 326 R CA 1.557 57.690 56.100 0.055 0.000 0.968 326 R CB 0.238 30.574 30.300 0.060 0.000 0.863 326 R HN 0.312 nan 8.270 nan 0.000 0.444 327 K N 0.249 120.664 120.400 0.025 0.000 2.026 327 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 327 K C 2.163 178.754 176.600 -0.014 0.000 1.048 327 K CA 1.543 57.837 56.287 0.010 0.000 0.929 327 K CB -0.184 32.327 32.500 0.018 0.000 0.713 327 K HN 0.253 nan 8.250 nan 0.000 0.439 328 L N 0.430 121.642 121.223 -0.017 0.000 2.141 328 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 328 L C 2.561 179.350 176.870 -0.135 0.000 1.094 328 L CA 0.737 55.546 54.840 -0.053 0.000 0.763 328 L CB -0.526 41.515 42.059 -0.030 0.000 0.908 328 L HN 0.186 nan 8.230 nan 0.000 0.437 329 A N 1.012 123.768 122.820 -0.106 0.000 1.845 329 A HA -0.213 4.106 4.320 -0.001 0.000 0.215 329 A C 2.062 179.510 177.584 -0.226 0.000 1.195 329 A CA 1.644 53.575 52.037 -0.178 0.000 0.616 329 A CB -0.587 18.434 19.000 0.035 0.000 0.832 329 A HN 0.589 nan 8.150 nan 0.000 0.443 330 E N -0.957 119.195 120.200 -0.080 0.000 2.505 330 E HA 0.008 4.357 4.350 -0.001 0.000 0.197 330 E C 1.362 177.913 176.600 -0.082 0.000 1.111 330 E CA 0.757 57.129 56.400 -0.048 0.000 0.887 330 E CB -0.229 29.468 29.700 -0.004 0.000 0.913 330 E HN 0.681 nan 8.360 nan 0.000 0.517 331 M N -0.530 118.985 119.600 -0.141 0.000 2.331 331 M HA 0.216 4.696 4.480 -0.001 0.000 0.266 331 M C 1.123 177.320 176.300 -0.171 0.000 1.055 331 M CA 0.949 56.177 55.300 -0.120 0.000 1.048 331 M CB 1.029 33.581 32.600 -0.080 0.000 1.460 331 M HN 0.342 nan 8.290 nan 0.000 0.519 332 G N 0.851 109.463 108.800 -0.314 0.000 2.376 332 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.208 332 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.208 332 G C 0.017 174.760 174.900 -0.262 0.000 1.032 332 G CA -0.185 44.742 45.100 -0.289 0.000 0.641 332 G HN 0.254 nan 8.290 nan 0.000 0.503 333 I N 2.298 122.788 120.570 -0.133 0.000 2.792 333 I HA 0.140 4.310 4.170 -0.001 0.000 0.284 333 I C 1.055 177.036 176.117 -0.227 0.000 1.166 333 I CA 0.471 61.719 61.300 -0.086 0.000 1.375 333 I CB -1.007 36.968 38.000 -0.043 0.000 1.421 333 I HN 0.363 nan 8.210 nan 0.000 0.544 334 Y N 5.919 126.160 120.300 -0.098 0.000 2.507 334 Y HA 0.130 4.680 4.550 -0.001 0.000 0.263 334 Y C -1.049 174.708 175.900 -0.238 0.000 1.093 334 Y CA -0.476 57.533 58.100 -0.151 0.000 1.285 334 Y CB 0.112 38.472 38.460 -0.166 0.000 1.115 334 Y HN 0.459 nan 8.280 nan 0.000 0.533 335 P HA 0.137 nan 4.420 nan 0.000 0.274 335 P C -0.518 176.793 177.300 0.018 0.000 1.470 335 P CA 0.218 63.286 63.100 -0.053 0.000 1.001 335 P CB 0.864 32.541 31.700 -0.039 0.000 1.332 336 A N 3.970 126.828 122.820 0.064 0.000 3.074 336 A HA 0.252 4.571 4.320 -0.001 0.000 0.251 336 A C 0.296 177.914 177.584 0.057 0.000 1.695 336 A CA -0.266 51.792 52.037 0.035 0.000 1.343 336 A CB -0.648 18.377 19.000 0.043 0.000 1.078 336 A HN 0.330 nan 8.150 nan 0.000 0.644 337 V N 1.488 121.433 119.914 0.053 0.000 2.406 337 V HA 0.094 4.213 4.120 -0.001 0.000 0.272 337 V C 0.239 176.357 176.094 0.041 0.000 1.043 337 V CA -0.752 61.587 62.300 0.066 0.000 0.915 337 V CB 1.329 33.193 31.823 0.069 0.000 0.988 337 V HN 0.649 nan 8.190 nan 0.000 0.466 338 D N 8.085 128.515 120.400 0.049 0.000 2.368 338 D HA 0.083 4.722 4.640 -0.001 0.000 0.268 338 D C -1.431 174.879 176.300 0.016 0.000 1.298 338 D CA -1.678 52.340 54.000 0.031 0.000 0.938 338 D CB 1.716 42.537 40.800 0.035 0.000 1.101 338 D HN 0.252 nan 8.370 nan 0.000 0.509 339 P HA -0.116 nan 4.420 nan 0.000 0.220 339 P C 1.295 178.580 177.300 -0.026 0.000 1.148 339 P CA 0.342 63.423 63.100 -0.032 0.000 0.803 339 P CB 0.418 32.085 31.700 -0.055 0.000 0.782 340 L N -0.976 120.241 121.223 -0.011 0.000 2.253 340 L HA 0.201 4.540 4.340 -0.001 0.000 0.205 340 L C 2.423 179.288 176.870 -0.008 0.000 1.078 340 L CA 1.304 56.138 54.840 -0.010 0.000 0.805 340 L CB -1.934 40.125 42.059 -0.000 0.000 0.963 340 L HN -0.115 nan 8.230 nan 0.000 0.459 341 A N -1.395 121.423 122.820 -0.003 0.000 1.929 341 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 341 A C 1.445 179.026 177.584 -0.005 0.000 1.176 341 A CA 0.536 52.566 52.037 -0.013 0.000 0.628 341 A CB -0.501 18.493 19.000 -0.010 0.000 0.816 341 A HN 0.357 nan 8.150 nan 0.000 0.444 342 S N 0.410 116.122 115.700 0.021 0.000 2.564 342 S HA 0.466 4.936 4.470 -0.001 0.000 0.278 342 S C 0.197 174.815 174.600 0.030 0.000 1.333 342 S CA 0.288 58.516 58.200 0.046 0.000 1.048 342 S CB 0.720 63.961 63.200 0.069 0.000 0.900 342 S HN 0.729 nan 8.310 nan 0.000 0.505 343 T N -1.040 113.536 114.554 0.037 0.000 2.868 343 T HA 0.718 5.067 4.350 -0.001 0.000 0.306 343 T C -0.812 173.912 174.700 0.041 0.000 1.224 343 T CA -0.876 61.241 62.100 0.028 0.000 1.012 343 T CB 1.781 70.648 68.868 -0.001 0.000 1.221 343 T HN 0.449 nan 8.240 nan 0.000 0.499 344 S N -0.388 115.338 115.700 0.045 0.000 2.548 344 S HA 0.410 4.880 4.470 -0.001 0.000 0.276 344 S C 0.989 175.605 174.600 0.026 0.000 1.129 344 S CA -0.835 57.391 58.200 0.042 0.000 0.931 344 S CB 1.480 64.726 63.200 0.077 0.000 1.068 344 S HN 1.008 nan 8.310 nan 0.000 0.480 345 R N 3.191 123.694 120.500 0.005 0.000 2.189 345 R HA 0.084 4.423 4.340 -0.001 0.000 0.223 345 R C 1.575 177.871 176.300 -0.008 0.000 1.092 345 R CA 1.823 57.921 56.100 -0.003 0.000 0.989 345 R CB -0.909 29.382 30.300 -0.015 0.000 0.876 345 R HN 0.738 nan 8.270 nan 0.000 0.457 346 I N -1.408 119.160 120.570 -0.003 0.000 3.806 346 I HA 0.209 4.378 4.170 -0.001 0.000 0.321 346 I C 0.330 176.435 176.117 -0.020 0.000 1.315 346 I CA -0.264 61.024 61.300 -0.019 0.000 1.148 346 I CB 0.284 38.273 38.000 -0.019 0.000 1.028 346 I HN 0.012 nan 8.210 nan 0.000 0.415 347 L N 1.974 123.209 121.223 0.020 0.000 2.919 347 L HA 0.361 4.701 4.340 -0.001 0.000 0.242 347 L C 0.141 177.043 176.870 0.052 0.000 1.366 347 L CA 0.253 55.138 54.840 0.075 0.000 1.212 347 L CB -0.946 41.203 42.059 0.149 0.000 1.604 347 L HN 0.265 nan 8.230 nan 0.000 0.433 348 S N 0.417 116.057 115.700 -0.100 0.000 2.654 348 S HA 0.452 4.921 4.470 -0.001 0.000 0.283 348 S C -1.723 172.671 174.600 -0.344 0.000 1.180 348 S CA -0.973 57.048 58.200 -0.298 0.000 1.021 348 S CB 1.124 64.201 63.200 -0.204 0.000 1.018 348 S HN 0.184 nan 8.310 nan 0.000 0.532 349 P HA 0.025 nan 4.420 nan 0.000 0.223 349 P C 1.101 178.311 177.300 -0.150 0.000 1.151 349 P CA 0.745 63.679 63.100 -0.276 0.000 0.787 349 P CB -0.049 31.471 31.700 -0.299 0.000 0.788 350 A N -0.537 122.182 122.820 -0.169 0.000 1.972 350 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 350 A C 2.191 179.724 177.584 -0.086 0.000 1.169 350 A CA 1.805 53.778 52.037 -0.105 0.000 0.635 350 A CB -1.456 17.484 19.000 -0.101 0.000 0.810 350 A HN 0.090 nan 8.150 nan 0.000 0.446 351 V N -0.703 119.150 119.914 -0.102 0.000 2.575 351 V HA -0.063 4.056 4.120 -0.001 0.000 0.242 351 V C 2.105 178.137 176.094 -0.104 0.000 1.045 351 V CA 1.581 63.829 62.300 -0.087 0.000 1.065 351 V CB 0.274 32.048 31.823 -0.081 0.000 0.717 351 V HN 0.579 nan 8.190 nan 0.000 0.467 352 V N -1.870 117.955 119.914 -0.149 0.000 3.427 352 V HA 0.764 4.883 4.120 -0.001 0.000 0.305 352 V C 0.690 176.734 176.094 -0.083 0.000 1.412 352 V CA 0.065 62.229 62.300 -0.227 0.000 1.086 352 V CB -0.564 30.849 31.823 -0.683 0.000 0.964 352 V HN 0.783 nan 8.190 nan 0.000 0.439 353 G N 0.653 109.436 108.800 -0.028 0.000 2.733 353 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.686 353 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.686 353 G C 0.125 175.087 174.900 0.104 0.000 1.373 353 G CA 0.099 45.220 45.100 0.034 0.000 0.838 353 G HN 0.229 nan 8.290 nan 0.000 0.588 354 E N 0.305 120.565 120.200 0.100 0.000 2.049 354 E HA -0.165 4.184 4.350 -0.001 0.000 0.198 354 E C 2.129 178.847 176.600 0.197 0.000 1.007 354 E CA 1.742 58.237 56.400 0.157 0.000 0.809 354 E CB -0.159 29.604 29.700 0.105 0.000 0.749 354 E HN 0.779 nan 8.360 nan 0.000 0.450 355 E N 0.143 120.433 120.200 0.151 0.000 2.005 355 E HA -0.270 4.079 4.350 -0.001 0.000 0.198 355 E C 2.218 178.927 176.600 0.183 0.000 1.010 355 E CA 1.660 58.144 56.400 0.139 0.000 0.825 355 E CB -0.323 29.445 29.700 0.113 0.000 0.769 355 E HN 0.410 nan 8.360 nan 0.000 0.456 356 H N -1.375 117.750 119.070 0.092 0.000 2.325 356 H HA -0.274 4.281 4.556 -0.001 0.000 0.293 356 H C 2.194 177.576 175.328 0.091 0.000 1.106 356 H CA 2.172 58.271 56.048 0.085 0.000 1.247 356 H CB -0.337 29.477 29.762 0.085 0.000 1.359 356 H HN 0.354 nan 8.280 nan 0.000 0.488 357 Y N 1.360 121.817 120.300 0.261 0.000 2.128 357 Y HA -0.240 4.310 4.550 -0.001 0.000 0.284 357 Y C 2.853 178.813 175.900 0.099 0.000 1.154 357 Y CA 2.035 60.233 58.100 0.163 0.000 1.149 357 Y CB -0.390 38.110 38.460 0.067 0.000 0.976 357 Y HN 0.115 nan 8.280 nan 0.000 0.505 358 R N 0.156 120.646 120.500 -0.016 0.000 2.092 358 R HA -0.098 4.241 4.340 -0.001 0.000 0.231 358 R C 2.038 178.272 176.300 -0.110 0.000 1.119 358 R CA 1.557 57.583 56.100 -0.123 0.000 0.970 358 R CB -0.735 29.574 30.300 0.015 0.000 0.864 358 R HN 0.398 nan 8.270 nan 0.000 0.440 359 V N 1.298 121.186 119.914 -0.044 0.000 2.407 359 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 359 V C 2.580 178.602 176.094 -0.119 0.000 1.055 359 V CA 1.838 64.108 62.300 -0.050 0.000 1.049 359 V CB -0.733 31.078 31.823 -0.020 0.000 0.662 359 V HN 0.450 nan 8.190 nan 0.000 0.455 360 A N -0.497 122.232 122.820 -0.151 0.000 1.874 360 A HA -0.100 4.219 4.320 -0.001 0.000 0.214 360 A C 2.313 179.779 177.584 -0.197 0.000 1.189 360 A CA 0.930 52.858 52.037 -0.182 0.000 0.615 360 A CB -0.406 18.546 19.000 -0.080 0.000 0.830 360 A HN 0.325 nan 8.150 nan 0.000 0.443 361 R N -0.090 120.238 120.500 -0.286 0.000 2.193 361 R HA -0.083 4.256 4.340 -0.001 0.000 0.229 361 R C 2.136 178.332 176.300 -0.172 0.000 1.110 361 R CA 1.058 56.988 56.100 -0.283 0.000 0.988 361 R CB -1.105 28.912 30.300 -0.473 0.000 0.871 361 R HN 0.557 nan 8.270 nan 0.000 0.458 362 G N -0.200 108.511 108.800 -0.148 0.000 2.404 362 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.214 362 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.214 362 G C 1.504 176.360 174.900 -0.074 0.000 1.189 362 G CA 0.447 45.495 45.100 -0.087 0.000 0.789 362 G HN 0.151 nan 8.290 nan 0.000 0.533 363 V N 0.546 120.400 119.914 -0.099 0.000 2.392 363 V HA -0.254 3.865 4.120 -0.001 0.000 0.249 363 V C 2.853 178.890 176.094 -0.096 0.000 1.059 363 V CA 2.262 64.498 62.300 -0.106 0.000 1.051 363 V CB -0.589 31.094 31.823 -0.233 0.000 0.658 363 V HN 0.388 nan 8.190 nan 0.000 0.455 364 Q N -0.586 119.150 119.800 -0.106 0.000 2.030 364 Q HA -0.283 4.056 4.340 -0.001 0.000 0.204 364 Q C 2.432 178.406 176.000 -0.044 0.000 0.986 364 Q CA 2.168 57.925 55.803 -0.076 0.000 0.843 364 Q CB -0.165 28.525 28.738 -0.080 0.000 0.904 364 Q HN 0.681 nan 8.270 nan 0.000 0.420 365 Q N -0.718 119.055 119.800 -0.045 0.000 2.084 365 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 365 Q C 2.158 178.157 176.000 -0.002 0.000 0.978 365 Q CA 1.524 57.314 55.803 -0.022 0.000 0.844 365 Q CB 0.007 28.729 28.738 -0.027 0.000 0.898 365 Q HN 0.221 nan 8.270 nan 0.000 0.426 366 V N 1.080 120.991 119.914 -0.006 0.000 2.287 366 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 366 V C 2.139 178.260 176.094 0.046 0.000 1.053 366 V CA 1.697 64.005 62.300 0.015 0.000 1.027 366 V CB -0.506 31.315 31.823 -0.003 0.000 0.646 366 V HN 0.370 nan 8.190 nan 0.000 0.447 367 L N -0.826 120.410 121.223 0.021 0.000 2.141 367 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 367 L C 2.617 179.551 176.870 0.107 0.000 1.094 367 L CA 1.361 56.233 54.840 0.053 0.000 0.763 367 L CB -0.547 41.510 42.059 -0.002 0.000 0.908 367 L HN 0.390 nan 8.230 nan 0.000 0.437 368 Q N -0.385 119.448 119.800 0.055 0.000 2.016 368 Q HA -0.221 4.119 4.340 -0.001 0.000 0.200 368 Q C 2.304 178.336 176.000 0.054 0.000 0.978 368 Q CA 1.287 57.117 55.803 0.044 0.000 0.833 368 Q CB -0.110 28.637 28.738 0.015 0.000 0.895 368 Q HN 0.173 nan 8.270 nan 0.000 0.427 369 R N 0.152 120.685 120.500 0.054 0.000 2.117 369 R HA -0.221 4.119 4.340 -0.001 0.000 0.243 369 R C 1.931 178.275 176.300 0.073 0.000 1.143 369 R CA 1.518 57.647 56.100 0.049 0.000 0.968 369 R CB -0.797 29.531 30.300 0.046 0.000 0.863 369 R HN 0.367 nan 8.270 nan 0.000 0.444 370 Y N 0.826 121.118 120.300 -0.012 0.000 2.207 370 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 370 Y C 1.450 177.345 175.900 -0.009 0.000 1.156 370 Y CA 2.051 60.145 58.100 -0.010 0.000 1.182 370 Y CB -0.307 38.147 38.460 -0.010 0.000 0.979 370 Y HN 0.180 nan 8.280 nan 0.000 0.521 371 N N 0.396 119.082 118.700 -0.023 0.000 2.216 371 N HA -0.141 4.598 4.740 -0.001 0.000 0.183 371 N C 1.345 176.787 175.510 -0.114 0.000 1.017 371 N CA 1.458 54.445 53.050 -0.104 0.000 0.861 371 N CB -0.463 38.021 38.487 -0.006 0.000 0.986 371 N HN 0.432 nan 8.380 nan 0.000 0.428 372 D N 0.952 121.313 120.400 -0.065 0.000 2.084 372 D HA -0.089 4.550 4.640 -0.001 0.000 0.194 372 D C 2.086 178.337 176.300 -0.083 0.000 0.990 372 D CA 0.667 54.633 54.000 -0.056 0.000 0.826 372 D CB -0.426 40.357 40.800 -0.028 0.000 0.971 372 D HN 0.214 nan 8.370 nan 0.000 0.453 373 L N 0.385 121.549 121.223 -0.097 0.000 2.127 373 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 373 L C 2.557 179.329 176.870 -0.163 0.000 1.089 373 L CA 0.889 55.665 54.840 -0.106 0.000 0.757 373 L CB -0.440 41.569 42.059 -0.083 0.000 0.899 373 L HN 0.026 nan 8.230 nan 0.000 0.434 374 Q N 0.545 120.187 119.800 -0.264 0.000 2.061 374 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 374 Q C 1.741 177.649 176.000 -0.153 0.000 0.984 374 Q CA 1.981 57.613 55.803 -0.284 0.000 0.846 374 Q CB -0.049 28.474 28.738 -0.359 0.000 0.902 374 Q HN 0.477 nan 8.270 nan 0.000 0.421 375 D N -0.665 119.665 120.400 -0.116 0.000 2.234 375 D HA -0.097 4.542 4.640 -0.001 0.000 0.205 375 D C 1.660 177.924 176.300 -0.060 0.000 0.962 375 D CA 0.460 54.415 54.000 -0.074 0.000 0.855 375 D CB -0.007 40.758 40.800 -0.057 0.000 0.951 375 D HN 0.258 nan 8.370 nan 0.000 0.500 376 I N 2.260 122.792 120.570 -0.064 0.000 2.113 376 I HA -0.205 3.964 4.170 -0.001 0.000 0.238 376 I C 2.729 178.819 176.117 -0.044 0.000 1.070 376 I CA 0.799 62.071 61.300 -0.047 0.000 1.332 376 I CB -1.312 36.661 38.000 -0.044 0.000 1.044 376 I HN 0.088 nan 8.210 nan 0.000 0.402 377 I N -0.425 120.112 120.570 -0.055 0.000 2.567 377 I HA -0.142 4.027 4.170 -0.001 0.000 0.257 377 I C 2.467 178.560 176.117 -0.040 0.000 1.184 377 I CA 1.444 62.718 61.300 -0.044 0.000 1.451 377 I CB -0.608 37.362 38.000 -0.049 0.000 1.089 377 I HN 0.055 nan 8.210 nan 0.000 0.441 378 A N 2.511 125.302 122.820 -0.047 0.000 1.933 378 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 378 A C 2.307 179.874 177.584 -0.028 0.000 1.175 378 A CA 1.964 53.978 52.037 -0.038 0.000 0.628 378 A CB -0.598 18.377 19.000 -0.042 0.000 0.814 378 A HN 0.788 nan 8.150 nan 0.000 0.444 379 I N -4.808 115.745 120.570 -0.028 0.000 4.147 379 I HA 0.451 4.621 4.170 -0.001 0.000 0.329 379 I C 0.255 176.361 176.117 -0.019 0.000 1.424 379 I CA 0.209 61.496 61.300 -0.021 0.000 1.127 379 I CB 0.568 38.556 38.000 -0.021 0.000 1.128 379 I HN 0.088 nan 8.210 nan 0.000 0.417 380 L N 1.230 122.441 121.223 -0.020 0.000 3.664 380 L HA 0.497 4.837 4.340 -0.001 0.000 0.341 380 L C 0.908 177.769 176.870 -0.016 0.000 1.247 380 L CA 0.096 54.926 54.840 -0.017 0.000 1.133 380 L CB 0.658 42.707 42.059 -0.017 0.000 1.498 380 L HN 0.415 nan 8.230 nan 0.000 0.628 381 G N 0.698 109.488 108.800 -0.018 0.000 2.915 381 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.337 381 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.337 381 G C 0.318 175.208 174.900 -0.016 0.000 1.477 381 G CA 0.314 45.404 45.100 -0.016 0.000 0.916 381 G HN 0.185 nan 8.290 nan 0.000 0.550 382 M N 0.014 119.606 119.600 -0.013 0.000 2.630 382 M HA 0.045 4.525 4.480 -0.001 0.000 0.254 382 M C 0.594 176.890 176.300 -0.007 0.000 1.092 382 M CA 0.412 55.706 55.300 -0.010 0.000 1.087 382 M CB -0.229 32.368 32.600 -0.006 0.000 1.453 382 M HN 0.545 nan 8.290 nan 0.000 0.509 383 D N 2.817 123.213 120.400 -0.007 0.000 2.493 383 D HA -0.028 4.612 4.640 -0.001 0.000 0.240 383 D C -0.047 176.249 176.300 -0.006 0.000 1.142 383 D CA 0.918 54.914 54.000 -0.006 0.000 0.872 383 D CB 0.377 41.174 40.800 -0.006 0.000 1.173 383 D HN 0.317 nan 8.370 nan 0.000 0.467 384 E N -0.149 120.048 120.200 -0.004 0.000 2.298 384 E HA -0.239 4.110 4.350 -0.001 0.000 0.235 384 E C -0.732 175.865 176.600 -0.005 0.000 1.167 384 E CA -0.047 56.350 56.400 -0.005 0.000 0.708 384 E CB -1.041 28.655 29.700 -0.006 0.000 1.236 384 E HN 0.119 nan 8.360 nan 0.000 0.386 385 L N 1.126 122.347 121.223 -0.003 0.000 2.324 385 L HA 0.295 4.634 4.340 -0.001 0.000 0.274 385 L C 0.086 176.957 176.870 0.002 0.000 1.012 385 L CA -0.158 54.681 54.840 -0.002 0.000 0.859 385 L CB 1.658 43.715 42.059 -0.002 0.000 1.224 385 L HN 0.189 nan 8.230 nan 0.000 0.429 386 S N 2.740 118.441 115.700 0.002 0.000 2.953 386 S HA -0.125 4.345 4.470 -0.001 0.000 0.348 386 S C 1.224 175.828 174.600 0.007 0.000 1.215 386 S CA 0.160 58.362 58.200 0.004 0.000 1.019 386 S CB 0.105 63.307 63.200 0.003 0.000 0.726 386 S HN 0.728 nan 8.310 nan 0.000 0.503 387 D N 3.229 123.633 120.400 0.006 0.000 2.228 387 D HA -0.138 4.502 4.640 -0.001 0.000 0.203 387 D C 1.646 177.952 176.300 0.010 0.000 0.988 387 D CA 1.589 55.593 54.000 0.008 0.000 0.864 387 D CB 0.035 40.839 40.800 0.006 0.000 0.928 387 D HN 0.808 nan 8.370 nan 0.000 0.469 388 E N 0.779 120.984 120.200 0.009 0.000 2.051 388 E HA -0.098 4.251 4.350 -0.001 0.000 0.189 388 E C 1.529 178.138 176.600 0.015 0.000 0.979 388 E CA 0.892 57.298 56.400 0.010 0.000 0.803 388 E CB -0.012 29.693 29.700 0.008 0.000 0.761 388 E HN 0.069 nan 8.360 nan 0.000 0.451 389 D N 0.402 120.810 120.400 0.014 0.000 2.092 389 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 389 D C 1.730 178.046 176.300 0.028 0.000 0.994 389 D CA 1.181 55.193 54.000 0.018 0.000 0.828 389 D CB -0.181 40.625 40.800 0.010 0.000 0.963 389 D HN 0.150 nan 8.370 nan 0.000 0.450 390 K N 0.388 120.801 120.400 0.023 0.000 2.211 390 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 390 K C 2.065 178.686 176.600 0.035 0.000 1.047 390 K CA 0.427 56.732 56.287 0.029 0.000 0.935 390 K CB 0.002 32.514 32.500 0.020 0.000 0.728 390 K HN 0.076 nan 8.250 nan 0.000 0.452 391 L N 1.632 122.872 121.223 0.028 0.000 2.049 391 L HA -0.067 4.273 4.340 -0.001 0.000 0.203 391 L C 1.927 178.813 176.870 0.027 0.000 1.074 391 L CA 1.515 56.370 54.840 0.024 0.000 0.749 391 L CB -0.482 41.586 42.059 0.016 0.000 0.907 391 L HN 0.289 nan 8.230 nan 0.000 0.439 392 I N -2.307 118.282 120.570 0.031 0.000 3.528 392 I HA -0.063 4.106 4.170 -0.001 0.000 0.298 392 I C 1.459 177.618 176.117 0.070 0.000 1.281 392 I CA 0.218 61.539 61.300 0.035 0.000 1.269 392 I CB -0.152 37.867 38.000 0.032 0.000 1.013 392 I HN -0.020 nan 8.210 nan 0.000 0.512 393 V N 1.318 121.288 119.914 0.093 0.000 2.795 393 V HA 0.095 4.214 4.120 -0.001 0.000 0.243 393 V C 2.881 179.029 176.094 0.089 0.000 1.069 393 V CA 1.454 63.864 62.300 0.185 0.000 1.089 393 V CB 0.118 32.055 31.823 0.190 0.000 0.756 393 V HN 0.578 nan 8.190 nan 0.000 0.471 394 A N 0.363 123.209 122.820 0.044 0.000 1.930 394 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 394 A C 2.297 179.849 177.584 -0.053 0.000 1.175 394 A CA 1.493 53.534 52.037 0.006 0.000 0.627 394 A CB -0.394 18.618 19.000 0.020 0.000 0.815 394 A HN 0.486 nan 8.150 nan 0.000 0.443 395 R N -0.491 119.977 120.500 -0.053 0.000 2.148 395 R HA 0.024 4.364 4.340 -0.001 0.000 0.223 395 R C 2.364 178.582 176.300 -0.136 0.000 1.088 395 R CA 0.934 56.974 56.100 -0.099 0.000 0.985 395 R CB -0.354 29.913 30.300 -0.055 0.000 0.880 395 R HN 0.508 nan 8.270 nan 0.000 0.451 396 A N 1.465 124.200 122.820 -0.141 0.000 1.898 396 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 396 A C 2.001 179.367 177.584 -0.364 0.000 1.181 396 A CA 1.000 52.881 52.037 -0.260 0.000 0.620 396 A CB -0.254 18.532 19.000 -0.356 0.000 0.819 396 A HN 0.192 nan 8.150 nan 0.000 0.442 397 R N -0.047 120.249 120.500 -0.340 0.000 2.115 397 R HA -0.083 4.256 4.340 -0.001 0.000 0.230 397 R C 2.021 178.225 176.300 -0.160 0.000 1.111 397 R CA 1.429 57.375 56.100 -0.257 0.000 0.976 397 R CB -0.278 29.942 30.300 -0.133 0.000 0.870 397 R HN 0.515 nan 8.270 nan 0.000 0.445 398 K N 0.680 120.948 120.400 -0.220 0.000 2.031 398 K HA -0.009 4.310 4.320 -0.001 0.000 0.205 398 K C 2.170 178.556 176.600 -0.357 0.000 1.049 398 K CA 0.945 56.977 56.287 -0.426 0.000 0.939 398 K CB -0.098 31.901 32.500 -0.836 0.000 0.717 398 K HN 0.091 nan 8.250 nan 0.000 0.438 399 I N 1.519 121.966 120.570 -0.205 0.000 2.163 399 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 399 I C 2.692 178.893 176.117 0.141 0.000 1.085 399 I CA 1.420 62.770 61.300 0.084 0.000 1.347 399 I CB -0.193 37.864 38.000 0.095 0.000 1.044 399 I HN 0.279 nan 8.210 nan 0.000 0.408 400 Q N 0.302 120.094 119.800 -0.013 0.000 2.197 400 Q HA -0.242 4.098 4.340 -0.001 0.000 0.207 400 Q C 2.261 178.299 176.000 0.063 0.000 0.984 400 Q CA 1.711 57.506 55.803 -0.013 0.000 0.869 400 Q CB 0.088 28.757 28.738 -0.115 0.000 0.906 400 Q HN 0.404 nan 8.270 nan 0.000 0.426 401 R N -1.342 119.216 120.500 0.098 0.000 2.090 401 R HA 0.017 4.357 4.340 -0.001 0.000 0.219 401 R C 1.647 178.089 176.300 0.237 0.000 1.100 401 R CA 0.729 56.953 56.100 0.206 0.000 0.991 401 R CB -0.098 30.361 30.300 0.266 0.000 0.893 401 R HN 0.215 nan 8.270 nan 0.000 0.443 402 F N 0.846 120.822 119.950 0.043 0.000 2.722 402 F HA 0.015 4.541 4.527 -0.001 0.000 0.298 402 F C 1.157 177.009 175.800 0.087 0.000 1.175 402 F CA 0.537 58.523 58.000 -0.023 0.000 1.462 402 F CB 0.302 39.109 39.000 -0.321 0.000 1.111 402 F HN -0.017 nan 8.300 nan 0.000 0.592 403 L N -0.460 120.837 121.223 0.124 0.000 2.529 403 L HA 0.082 4.421 4.340 -0.001 0.000 0.223 403 L C 1.279 178.117 176.870 -0.054 0.000 1.113 403 L CA -0.041 54.852 54.840 0.089 0.000 0.861 403 L CB -0.236 41.878 42.059 0.092 0.000 1.012 403 L HN 0.124 nan 8.230 nan 0.000 0.461 404 S N 0.114 115.764 115.700 -0.083 0.000 2.632 404 S HA 0.528 4.998 4.470 -0.001 0.000 0.271 404 S C -0.432 174.024 174.600 -0.240 0.000 1.260 404 S CA -0.531 57.567 58.200 -0.171 0.000 1.010 404 S CB 1.800 64.869 63.200 -0.217 0.000 0.965 404 S HN 0.294 nan 8.310 nan 0.000 0.534 405 Q N -0.329 119.296 119.800 -0.291 0.000 2.545 405 Q HA 0.445 4.784 4.340 -0.001 0.000 0.273 405 Q C -3.448 172.368 176.000 -0.307 0.000 0.975 405 Q CA -1.931 53.722 55.803 -0.250 0.000 0.876 405 Q CB 1.295 29.939 28.738 -0.156 0.000 1.472 405 Q HN 0.410 nan 8.270 nan 0.000 0.389 406 P HA 0.199 nan 4.420 nan 0.000 0.276 406 P C -1.155 176.136 177.300 -0.015 0.000 1.235 406 P CA 0.295 63.303 63.100 -0.154 0.000 0.772 406 P CB 0.162 31.810 31.700 -0.086 0.000 0.871 407 F N 2.117 121.985 119.950 -0.136 0.000 2.379 407 F HA 0.164 4.691 4.527 -0.001 0.000 0.332 407 F C 2.227 177.935 175.800 -0.152 0.000 1.096 407 F CA -0.866 57.026 58.000 -0.180 0.000 1.105 407 F CB 0.983 39.943 39.000 -0.067 0.000 1.189 407 F HN 0.481 nan 8.300 nan 0.000 0.515 408 H N 1.536 120.723 119.070 0.195 0.000 2.319 408 H HA -0.133 4.422 4.556 -0.001 0.000 0.299 408 H C 2.166 177.542 175.328 0.081 0.000 1.092 408 H CA 1.462 57.566 56.048 0.093 0.000 1.302 408 H CB -0.466 29.323 29.762 0.045 0.000 1.373 408 H HN 0.369 nan 8.280 nan 0.000 0.497 409 V N 1.078 121.116 119.914 0.207 0.000 2.688 409 V HA -0.183 3.937 4.120 -0.001 0.000 0.256 409 V C 2.542 178.747 176.094 0.186 0.000 1.084 409 V CA 1.412 63.803 62.300 0.151 0.000 1.103 409 V CB -0.884 31.012 31.823 0.122 0.000 0.688 409 V HN 0.482 nan 8.190 nan 0.000 0.480 410 A N -0.456 122.502 122.820 0.230 0.000 2.147 410 A HA -0.006 4.313 4.320 -0.001 0.000 0.211 410 A C 2.027 179.709 177.584 0.163 0.000 1.160 410 A CA 0.914 53.115 52.037 0.275 0.000 0.781 410 A CB -0.211 18.900 19.000 0.185 0.000 0.842 410 A HN 0.546 nan 8.150 nan 0.000 0.475 411 E N 1.309 121.554 120.200 0.076 0.000 2.119 411 E HA -0.392 3.958 4.350 -0.001 0.000 0.221 411 E C 1.877 178.419 176.600 -0.096 0.000 1.062 411 E CA 2.668 59.074 56.400 0.011 0.000 0.894 411 E CB -0.481 29.231 29.700 0.019 0.000 0.785 411 E HN 0.803 nan 8.360 nan 0.000 0.472 412 Q N -1.193 118.448 119.800 -0.267 0.000 2.522 412 Q HA -0.157 4.183 4.340 -0.001 0.000 0.216 412 Q C 1.118 176.720 176.000 -0.664 0.000 0.986 412 Q CA 1.456 56.964 55.803 -0.492 0.000 0.901 412 Q CB -0.207 28.128 28.738 -0.672 0.000 0.954 412 Q HN 0.350 nan 8.270 nan 0.000 0.502 413 F N 0.306 120.250 119.950 -0.010 0.000 2.373 413 F HA 0.105 4.631 4.527 -0.001 0.000 0.253 413 F C 2.595 178.383 175.800 -0.019 0.000 0.954 413 F CA 0.574 58.562 58.000 -0.021 0.000 1.136 413 F CB -1.019 37.958 39.000 -0.039 0.000 1.342 413 F HN 0.029 nan 8.300 nan 0.000 0.701 414 T N -0.969 113.704 114.554 0.198 0.000 2.588 414 T HA 0.181 4.531 4.350 -0.001 0.000 0.261 414 T C 1.470 176.202 174.700 0.053 0.000 1.069 414 T CA 0.920 63.075 62.100 0.092 0.000 1.172 414 T CB -1.354 67.548 68.868 0.057 0.000 0.863 414 T HN 0.901 nan 8.240 nan 0.000 0.408 415 G N 1.245 110.068 108.800 0.039 0.000 2.738 415 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.262 415 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.262 415 G C 0.238 175.152 174.900 0.023 0.000 1.032 415 G CA 0.136 45.248 45.100 0.021 0.000 1.278 415 G HN 0.378 nan 8.290 nan 0.000 0.537 416 M N 0.144 119.759 119.600 0.025 0.000 2.615 416 M HA 0.090 4.569 4.480 -0.001 0.000 0.262 416 M C -0.234 176.080 176.300 0.024 0.000 1.198 416 M CA 0.940 56.251 55.300 0.018 0.000 1.165 416 M CB -1.519 31.080 32.600 -0.002 0.000 1.310 416 M HN 0.483 nan 8.290 nan 0.000 0.494 417 P HA 0.284 nan 4.420 nan 0.000 0.342 417 P C 0.419 177.761 177.300 0.070 0.000 1.384 417 P CA -0.279 62.858 63.100 0.062 0.000 0.837 417 P CB -0.421 31.330 31.700 0.084 0.000 2.025 418 G N -0.402 108.491 108.800 0.155 0.000 2.667 418 G HA2 0.404 4.363 3.960 -0.001 0.000 0.250 418 G HA3 0.404 4.363 3.960 -0.001 0.000 0.250 418 G C -0.476 174.396 174.900 -0.046 0.000 1.212 418 G CA -0.004 45.085 45.100 -0.018 0.000 0.874 418 G HN 0.212 nan 8.290 nan 0.000 0.561 419 K N -0.324 119.911 120.400 -0.274 0.000 2.535 419 K HA 0.246 4.566 4.320 -0.001 0.000 0.250 419 K C -2.008 174.611 176.600 0.032 0.000 0.948 419 K CA -0.699 55.583 56.287 -0.008 0.000 0.796 419 K CB 2.058 34.554 32.500 -0.005 0.000 1.216 419 K HN 0.610 nan 8.250 nan 0.000 0.432 420 Y N 2.288 122.653 120.300 0.108 0.000 2.335 420 Y HA 0.460 5.009 4.550 -0.001 0.000 0.338 420 Y C -0.762 175.176 175.900 0.064 0.000 0.977 420 Y CA -0.764 57.405 58.100 0.115 0.000 1.114 420 Y CB 1.203 39.775 38.460 0.187 0.000 1.182 420 Y HN 0.178 nan 8.280 nan 0.000 0.463 421 V N 8.449 128.312 119.914 -0.085 0.000 2.349 421 V HA 0.337 4.456 4.120 -0.001 0.000 0.284 421 V C -2.364 173.714 176.094 -0.026 0.000 1.014 421 V CA -2.228 60.076 62.300 0.007 0.000 0.826 421 V CB 1.003 32.795 31.823 -0.051 0.000 1.009 421 V HN 0.735 nan 8.190 nan 0.000 0.431 422 P HA 0.017 nan 4.420 nan 0.000 0.264 422 P C 1.272 178.631 177.300 0.099 0.000 1.183 422 P CA 0.175 63.379 63.100 0.174 0.000 0.763 422 P CB 0.733 32.541 31.700 0.179 0.000 0.807 423 V N 2.557 122.531 119.914 0.100 0.000 2.324 423 V HA -0.316 3.804 4.120 -0.001 0.000 0.250 423 V C 2.284 178.448 176.094 0.117 0.000 1.060 423 V CA 2.153 64.519 62.300 0.110 0.000 1.042 423 V CB -1.439 30.496 31.823 0.186 0.000 0.650 423 V HN 0.439 nan 8.190 nan 0.000 0.450 424 K N 0.753 121.225 120.400 0.121 0.000 2.107 424 K HA -0.240 4.080 4.320 -0.001 0.000 0.211 424 K C 2.012 178.672 176.600 0.101 0.000 1.049 424 K CA 2.163 58.515 56.287 0.108 0.000 0.927 424 K CB -0.391 32.165 32.500 0.093 0.000 0.714 424 K HN 0.564 nan 8.250 nan 0.000 0.452 425 E N -0.987 119.275 120.200 0.103 0.000 2.276 425 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 425 E C 1.945 178.626 176.600 0.135 0.000 0.983 425 E CA 0.906 57.371 56.400 0.108 0.000 0.861 425 E CB -0.073 29.689 29.700 0.103 0.000 0.817 425 E HN 0.348 nan 8.360 nan 0.000 0.485 426 T N 1.327 115.958 114.554 0.128 0.000 2.701 426 T HA -0.095 4.254 4.350 -0.001 0.000 0.263 426 T C 2.171 177.037 174.700 0.277 0.000 1.040 426 T CA 1.398 63.614 62.100 0.193 0.000 1.147 426 T CB -0.296 68.642 68.868 0.117 0.000 0.865 426 T HN -0.052 nan 8.240 nan 0.000 0.426 427 V N 1.981 121.966 119.914 0.118 0.000 2.252 427 V HA -0.260 3.859 4.120 -0.001 0.000 0.249 427 V C 2.642 178.820 176.094 0.139 0.000 1.056 427 V CA 2.216 64.557 62.300 0.069 0.000 1.022 427 V CB -0.725 31.104 31.823 0.009 0.000 0.641 427 V HN 0.414 nan 8.190 nan 0.000 0.445 428 R N 0.427 120.998 120.500 0.119 0.000 2.094 428 R HA -0.181 4.158 4.340 -0.001 0.000 0.239 428 R C 2.353 178.712 176.300 0.100 0.000 1.137 428 R CA 2.217 58.377 56.100 0.101 0.000 0.943 428 R CB -1.039 29.313 30.300 0.086 0.000 0.850 428 R HN 0.512 nan 8.270 nan 0.000 0.433 429 G N 0.343 109.216 108.800 0.121 0.000 2.553 429 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 429 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 429 G C 1.255 176.097 174.900 -0.097 0.000 1.195 429 G CA 1.164 46.273 45.100 0.015 0.000 0.779 429 G HN 0.383 nan 8.290 nan 0.000 0.577 430 F N 0.928 120.970 119.950 0.154 0.000 2.407 430 F HA 0.131 4.658 4.527 -0.001 0.000 0.299 430 F C 2.553 178.357 175.800 0.006 0.000 1.097 430 F CA 1.258 59.301 58.000 0.072 0.000 1.422 430 F CB 0.033 39.073 39.000 0.068 0.000 1.067 430 F HN 0.076 nan 8.300 nan 0.000 0.539 431 K N 0.862 121.366 120.400 0.173 0.000 2.057 431 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 431 K C 1.803 178.447 176.600 0.072 0.000 1.049 431 K CA 1.716 58.063 56.287 0.100 0.000 0.931 431 K CB -0.089 32.460 32.500 0.082 0.000 0.714 431 K HN 0.322 nan 8.250 nan 0.000 0.440 432 E N 0.558 120.800 120.200 0.071 0.000 2.072 432 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 432 E C 2.135 178.806 176.600 0.118 0.000 0.985 432 E CA 1.205 57.668 56.400 0.105 0.000 0.801 432 E CB -0.150 29.683 29.700 0.221 0.000 0.750 432 E HN 0.365 nan 8.360 nan 0.000 0.452 433 I N 1.250 121.844 120.570 0.041 0.000 2.208 433 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 433 I C 2.467 178.584 176.117 0.000 0.000 1.097 433 I CA 1.125 62.409 61.300 -0.028 0.000 1.363 433 I CB -0.312 37.562 38.000 -0.210 0.000 1.051 433 I HN 0.110 nan 8.210 nan 0.000 0.413 434 L N 0.282 121.522 121.223 0.028 0.000 2.141 434 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 434 L C 2.240 179.119 176.870 0.015 0.000 1.094 434 L CA 1.364 56.218 54.840 0.024 0.000 0.763 434 L CB -0.454 41.626 42.059 0.036 0.000 0.908 434 L HN 0.262 nan 8.230 nan 0.000 0.437 435 E N -0.375 119.837 120.200 0.020 0.000 2.427 435 E HA -0.005 4.344 4.350 -0.001 0.000 0.196 435 E C 1.263 177.860 176.600 -0.005 0.000 1.028 435 E CA 0.501 56.906 56.400 0.008 0.000 0.864 435 E CB 0.164 29.869 29.700 0.008 0.000 0.813 435 E HN 0.552 nan 8.360 nan 0.000 0.514 436 G N 2.259 111.058 108.800 -0.001 0.000 2.131 436 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.223 436 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.223 436 G C 0.775 175.650 174.900 -0.043 0.000 0.990 436 G CA 0.462 45.556 45.100 -0.010 0.000 0.671 436 G HN 0.274 nan 8.290 nan 0.000 0.521 437 K N -0.123 120.229 120.400 -0.079 0.000 2.555 437 K HA 0.086 4.405 4.320 -0.001 0.000 0.193 437 K C 0.949 177.197 176.600 -0.588 0.000 1.032 437 K CA 1.189 57.303 56.287 -0.289 0.000 1.004 437 K CB -0.100 32.215 32.500 -0.308 0.000 0.804 437 K HN 0.643 nan 8.250 nan 0.000 0.496 438 H N -0.907 118.166 119.070 0.005 0.000 2.904 438 H HA 0.132 4.687 4.556 -0.001 0.000 0.242 438 H C -0.116 175.263 175.328 0.085 0.000 1.193 438 H CA -0.509 55.573 56.048 0.057 0.000 0.946 438 H CB 0.705 30.548 29.762 0.135 0.000 2.135 438 H HN 0.156 nan 8.280 nan 0.000 0.652 439 D N 0.951 121.411 120.400 0.099 0.000 2.149 439 D HA -0.160 4.480 4.640 -0.001 0.000 0.198 439 D C 1.564 177.919 176.300 0.090 0.000 0.990 439 D CA 1.483 55.529 54.000 0.077 0.000 0.839 439 D CB -0.040 40.779 40.800 0.031 0.000 0.948 439 D HN 0.582 nan 8.370 nan 0.000 0.460 440 N N 0.479 119.220 118.700 0.067 0.000 2.364 440 N HA -0.123 4.616 4.740 -0.001 0.000 0.183 440 N C 0.403 175.950 175.510 0.062 0.000 1.022 440 N CA 0.378 53.457 53.050 0.048 0.000 0.883 440 N CB -0.430 38.068 38.487 0.019 0.000 0.965 440 N HN 0.086 nan 8.380 nan 0.000 0.438 441 L N 0.947 122.234 121.223 0.108 0.000 2.417 441 L HA 0.331 4.671 4.340 -0.001 0.000 0.268 441 L C -2.001 174.923 176.870 0.091 0.000 1.158 441 L CA -2.266 52.612 54.840 0.063 0.000 0.819 441 L CB -0.167 41.899 42.059 0.012 0.000 1.112 441 L HN 0.041 nan 8.230 nan 0.000 0.458 442 P HA 0.061 nan 4.420 nan 0.000 0.271 442 P C 0.249 177.612 177.300 0.104 0.000 1.216 442 P CA -0.312 62.812 63.100 0.040 0.000 0.776 442 P CB 0.371 32.066 31.700 -0.008 0.000 0.881 443 E N 1.453 121.746 120.200 0.154 0.000 2.347 443 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 443 E C 0.805 177.551 176.600 0.243 0.000 1.008 443 E CA 0.954 57.510 56.400 0.260 0.000 0.852 443 E CB -0.175 29.608 29.700 0.139 0.000 0.783 443 E HN 0.260 nan 8.360 nan 0.000 0.505 444 E N 0.137 120.403 120.200 0.109 0.000 2.476 444 E HA 0.159 4.508 4.350 -0.001 0.000 0.191 444 E C 1.101 177.745 176.600 0.072 0.000 1.064 444 E CA 0.531 56.984 56.400 0.088 0.000 0.866 444 E CB 0.292 30.001 29.700 0.016 0.000 0.952 444 E HN 0.428 nan 8.360 nan 0.000 0.492 445 A N -0.704 122.090 122.820 -0.043 0.000 2.218 445 A HA 0.073 4.392 4.320 -0.001 0.000 0.209 445 A C 0.950 178.302 177.584 -0.386 0.000 1.168 445 A CA 0.235 52.112 52.037 -0.266 0.000 0.804 445 A CB -0.216 18.509 19.000 -0.460 0.000 0.834 445 A HN 0.263 nan 8.150 nan 0.000 0.482 446 F N -2.889 117.096 119.950 0.059 0.000 2.704 446 F HA 0.246 4.772 4.527 -0.001 0.000 0.304 446 F C 0.505 176.406 175.800 0.168 0.000 1.094 446 F CA -0.671 57.386 58.000 0.096 0.000 1.275 446 F CB 0.014 39.051 39.000 0.061 0.000 1.073 446 F HN 0.256 nan 8.300 nan 0.000 0.586 447 Y N 2.584 122.991 120.300 0.177 0.000 2.480 447 Y HA 0.297 4.846 4.550 -0.001 0.000 0.341 447 Y C 0.612 176.549 175.900 0.062 0.000 1.031 447 Y CA -1.069 57.094 58.100 0.104 0.000 1.295 447 Y CB 0.114 38.613 38.460 0.065 0.000 1.162 447 Y HN 0.111 nan 8.280 nan 0.000 0.523 448 M N 5.492 124.831 119.600 -0.435 0.000 2.403 448 M HA -0.162 4.317 4.480 -0.001 0.000 0.200 448 M C -1.113 175.106 176.300 -0.135 0.000 0.565 448 M CA 0.959 56.028 55.300 -0.386 0.000 0.507 448 M CB -2.683 29.623 32.600 -0.489 0.000 1.535 448 M HN 0.434 nan 8.290 nan 0.000 0.891 449 V N -3.102 116.780 119.914 -0.054 0.000 3.204 449 V HA 1.098 5.217 4.120 -0.001 0.000 0.316 449 V C 0.854 176.942 176.094 -0.009 0.000 1.160 449 V CA 0.063 62.368 62.300 0.009 0.000 1.044 449 V CB 1.628 33.504 31.823 0.089 0.000 1.136 449 V HN 0.398 nan 8.190 nan 0.000 0.455 450 G N 0.765 109.583 108.800 0.030 0.000 2.548 450 G HA2 0.331 4.291 3.960 -0.001 0.000 0.221 450 G HA3 0.331 4.291 3.960 -0.001 0.000 0.221 450 G C 0.655 175.598 174.900 0.070 0.000 1.796 450 G CA 0.654 45.763 45.100 0.015 0.000 0.889 450 G HN 1.252 nan 8.290 nan 0.000 0.599 451 T N -1.292 113.336 114.554 0.123 0.000 2.816 451 T HA 0.312 4.662 4.350 -0.001 0.000 0.282 451 T C 1.433 176.282 174.700 0.249 0.000 0.993 451 T CA -0.239 61.975 62.100 0.191 0.000 0.994 451 T CB 1.522 70.456 68.868 0.110 0.000 1.025 451 T HN 0.115 nan 8.240 nan 0.000 0.529 452 I N 0.751 121.412 120.570 0.151 0.000 2.454 452 I HA -0.098 4.071 4.170 -0.001 0.000 0.254 452 I C 1.699 177.720 176.117 -0.159 0.000 1.156 452 I CA 1.390 62.553 61.300 -0.228 0.000 1.433 452 I CB -0.608 37.149 38.000 -0.405 0.000 1.082 452 I HN 0.640 nan 8.210 nan 0.000 0.432 453 D N 0.643 121.019 120.400 -0.041 0.000 2.123 453 D HA -0.222 4.417 4.640 -0.001 0.000 0.196 453 D C 1.866 178.144 176.300 -0.037 0.000 0.992 453 D CA 1.446 55.431 54.000 -0.025 0.000 0.833 453 D CB -0.302 40.504 40.800 0.010 0.000 0.954 453 D HN 0.555 nan 8.370 nan 0.000 0.455 454 E N 0.470 120.662 120.200 -0.014 0.000 2.347 454 E HA -0.026 4.323 4.350 -0.001 0.000 0.196 454 E C 1.929 178.486 176.600 -0.073 0.000 1.008 454 E CA 0.475 56.864 56.400 -0.019 0.000 0.852 454 E CB 0.088 29.800 29.700 0.019 0.000 0.783 454 E HN 0.200 nan 8.360 nan 0.000 0.505 455 A N 1.011 123.747 122.820 -0.140 0.000 2.021 455 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 455 A C 2.458 179.837 177.584 -0.342 0.000 1.163 455 A CA 0.670 52.527 52.037 -0.301 0.000 0.676 455 A CB -0.269 18.439 19.000 -0.487 0.000 0.818 455 A HN 0.164 nan 8.150 nan 0.000 0.453 456 V N -1.229 118.548 119.914 -0.228 0.000 2.453 456 V HA -0.198 3.922 4.120 -0.001 0.000 0.247 456 V C 1.995 178.025 176.094 -0.107 0.000 1.048 456 V CA 1.745 63.958 62.300 -0.146 0.000 1.049 456 V CB -1.236 30.554 31.823 -0.056 0.000 0.672 456 V HN 0.534 nan 8.190 nan 0.000 0.457 457 E N 0.822 120.971 120.200 -0.086 0.000 2.114 457 E HA -0.298 4.052 4.350 -0.001 0.000 0.199 457 E C 2.105 178.665 176.600 -0.067 0.000 1.008 457 E CA 1.849 58.213 56.400 -0.059 0.000 0.810 457 E CB -0.158 29.517 29.700 -0.042 0.000 0.739 457 E HN 0.619 nan 8.360 nan 0.000 0.456 458 K N -0.120 120.221 120.400 -0.097 0.000 2.404 458 K HA 0.135 4.455 4.320 -0.001 0.000 0.194 458 K C 1.325 177.859 176.600 -0.111 0.000 1.023 458 K CA 0.297 56.531 56.287 -0.089 0.000 1.094 458 K CB 0.368 32.817 32.500 -0.085 0.000 0.841 458 K HN -0.014 nan 8.250 nan 0.000 0.523 459 A N 1.025 123.759 122.820 -0.142 0.000 2.261 459 A HA 0.015 4.334 4.320 -0.001 0.000 0.208 459 A C 0.530 178.070 177.584 -0.074 0.000 1.223 459 A CA 0.444 52.402 52.037 -0.132 0.000 0.833 459 A CB -0.099 18.808 19.000 -0.155 0.000 0.830 459 A HN 0.176 nan 8.150 nan 0.000 0.483 460 K N 0.549 120.913 120.400 -0.060 0.000 2.861 460 K HA 0.204 4.524 4.320 -0.001 0.000 0.210 460 K C -0.879 175.704 176.600 -0.029 0.000 1.112 460 K CA -0.079 56.185 56.287 -0.038 0.000 1.076 460 K CB 0.557 33.038 32.500 -0.033 0.000 0.853 460 K HN 0.051 nan 8.250 nan 0.000 0.463 461 K N 1.192 121.574 120.400 -0.030 0.000 2.535 461 K HA 0.405 4.725 4.320 -0.001 0.000 0.251 461 K C -0.316 176.274 176.600 -0.017 0.000 0.942 461 K CA -0.772 55.504 56.287 -0.020 0.000 0.798 461 K CB 2.416 34.906 32.500 -0.016 0.000 1.267 461 K HN 0.188 nan 8.250 nan 0.000 0.434 462 L N 0.000 121.216 121.223 -0.011 0.000 2.949 462 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 462 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 462 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 462 L HN 0.000 nan 8.230 nan 0.000 0.502