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_D 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 0.000 175.685 175.510 0.292 0.000 1.280 2 N CA 0.000 53.144 53.050 0.156 0.000 0.885 2 N CB 0.000 38.541 38.487 0.089 0.000 1.341 3 K N 0.876 121.402 120.400 0.212 0.000 2.138 3 K HA 0.574 4.892 4.320 -0.003 0.000 0.263 3 K C -0.475 176.064 176.600 -0.102 0.000 0.965 3 K CA -0.489 55.850 56.287 0.087 0.000 0.868 3 K CB 1.857 34.369 32.500 0.019 0.000 1.083 3 K HN 0.324 nan 8.250 nan 0.000 0.443 4 G N 1.256 109.772 108.800 -0.473 0.000 2.733 4 G HA2 0.539 4.497 3.960 -0.003 0.000 0.288 4 G HA3 0.539 4.497 3.960 -0.003 0.000 0.288 4 G C -1.474 173.138 174.900 -0.480 0.000 1.373 4 G CA -0.763 43.811 45.100 -0.876 0.000 0.895 4 G HN 0.605 nan 8.290 nan 0.000 0.479 5 R N 0.044 120.310 120.500 -0.391 0.000 2.628 5 R HA 0.511 4.849 4.340 -0.003 0.000 0.288 5 R C -1.068 175.119 176.300 -0.189 0.000 0.980 5 R CA -0.843 55.124 56.100 -0.221 0.000 0.891 5 R CB 1.674 31.888 30.300 -0.143 0.000 1.188 5 R HN 0.428 nan 8.270 nan 0.000 0.450 6 I N 4.440 124.933 120.570 -0.128 0.000 2.587 6 I HA -0.073 4.095 4.170 -0.003 0.000 0.284 6 I C 1.138 177.217 176.117 -0.064 0.000 1.134 6 I CA -0.186 61.062 61.300 -0.086 0.000 1.410 6 I CB 0.684 38.651 38.000 -0.055 0.000 1.392 6 I HN 0.631 nan 8.210 nan 0.000 0.545 7 I N 4.758 125.297 120.570 -0.051 0.000 2.628 7 I HA 0.081 4.249 4.170 -0.003 0.000 0.255 7 I C 0.839 176.944 176.117 -0.020 0.000 1.119 7 I CA 1.170 62.449 61.300 -0.034 0.000 1.448 7 I CB -0.335 37.648 38.000 -0.028 0.000 1.133 7 I HN 0.610 nan 8.210 nan 0.000 0.438 8 Q N -0.022 119.770 119.800 -0.014 0.000 2.379 8 Q HA 0.563 4.902 4.340 -0.003 0.000 0.278 8 Q C -1.377 174.622 176.000 -0.002 0.000 1.068 8 Q CA -0.369 55.430 55.803 -0.006 0.000 0.816 8 Q CB 3.710 32.448 28.738 -0.001 0.000 1.387 8 Q HN -0.163 nan 8.270 nan 0.000 0.413 9 V N 2.982 122.896 119.914 -0.000 0.000 2.462 9 V HA 0.427 4.545 4.120 -0.003 0.000 0.288 9 V C -0.786 175.311 176.094 0.005 0.000 1.020 9 V CA -0.364 61.938 62.300 0.003 0.000 0.857 9 V CB 1.259 33.083 31.823 0.001 0.000 1.013 9 V HN 0.726 nan 8.190 nan 0.000 0.431 10 M N 3.972 123.576 119.600 0.008 0.000 1.987 10 M HA 0.649 5.127 4.480 -0.003 0.000 0.298 10 M C 0.794 177.100 176.300 0.010 0.000 0.892 10 M CA -0.216 55.089 55.300 0.007 0.000 0.885 10 M CB 1.427 34.031 32.600 0.007 0.000 1.469 10 M HN 0.808 nan 8.290 nan 0.000 0.389 11 G N 3.573 112.378 108.800 0.009 0.000 2.547 11 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.271 11 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.271 11 G C -2.373 172.536 174.900 0.016 0.000 1.209 11 G CA -0.539 44.568 45.100 0.011 0.000 0.959 11 G HN 0.487 nan 8.290 nan 0.000 0.563 12 P HA 0.254 nan 4.420 nan 0.000 0.239 12 P C 0.271 177.589 177.300 0.029 0.000 1.184 12 P CA 0.543 63.658 63.100 0.025 0.000 0.760 12 P CB 0.132 31.847 31.700 0.025 0.000 0.884 13 V N 0.428 120.356 119.914 0.024 0.000 2.394 13 V HA 0.227 4.345 4.120 -0.003 0.000 0.282 13 V C 0.098 176.208 176.094 0.025 0.000 1.031 13 V CA -0.573 61.743 62.300 0.027 0.000 0.881 13 V CB 2.083 33.919 31.823 0.022 0.000 0.982 13 V HN -0.286 nan 8.190 nan 0.000 0.451 14 V N 3.974 123.907 119.914 0.032 0.000 2.531 14 V HA 0.471 4.590 4.120 -0.003 0.000 0.301 14 V C -0.823 175.290 176.094 0.032 0.000 1.034 14 V CA -0.748 61.568 62.300 0.027 0.000 0.865 14 V CB 2.067 33.907 31.823 0.028 0.000 0.995 14 V HN 0.793 nan 8.190 nan 0.000 0.424 15 D N 4.912 125.324 120.400 0.020 0.000 2.233 15 D HA 0.596 5.234 4.640 -0.003 0.000 0.240 15 D C -0.475 175.828 176.300 0.005 0.000 1.074 15 D CA 0.061 54.074 54.000 0.022 0.000 0.838 15 D CB 2.128 42.936 40.800 0.014 0.000 1.124 15 D HN 0.353 nan 8.370 nan 0.000 0.475 16 I N 1.691 122.275 120.570 0.023 0.000 2.418 16 I HA 0.179 4.347 4.170 -0.003 0.000 0.287 16 I C 0.053 176.141 176.117 -0.048 0.000 1.008 16 I CA -0.782 60.486 61.300 -0.052 0.000 1.104 16 I CB 2.138 40.102 38.000 -0.059 0.000 1.264 16 I HN 0.040 nan 8.210 nan 0.000 0.438 17 Q N 5.018 124.738 119.800 -0.135 0.000 2.274 17 Q HA 0.483 4.821 4.340 -0.003 0.000 0.256 17 Q C -1.378 174.501 176.000 -0.203 0.000 0.927 17 Q CA -0.281 55.476 55.803 -0.077 0.000 0.939 17 Q CB 1.070 29.773 28.738 -0.059 0.000 1.201 17 Q HN 0.448 nan 8.270 nan 0.000 0.426 18 F N 0.581 120.494 119.950 -0.061 0.000 2.544 18 F HA 0.382 4.907 4.527 -0.003 0.000 0.378 18 F C 0.684 176.457 175.800 -0.045 0.000 1.112 18 F CA -0.721 57.248 58.000 -0.053 0.000 1.115 18 F CB 0.729 39.688 39.000 -0.068 0.000 1.436 18 F HN 0.427 nan 8.300 nan 0.000 0.496 19 E N 0.212 120.527 120.200 0.191 0.000 2.283 19 E HA 0.121 4.469 4.350 -0.003 0.000 0.271 19 E C -0.654 175.987 176.600 0.070 0.000 1.031 19 E CA -0.231 56.222 56.400 0.089 0.000 0.868 19 E CB 1.737 31.477 29.700 0.066 0.000 1.094 19 E HN 0.472 nan 8.360 nan 0.000 0.401 20 S N 1.360 117.082 115.700 0.037 0.000 2.544 20 S HA 0.211 4.679 4.470 -0.003 0.000 0.290 20 S C 0.994 175.602 174.600 0.013 0.000 1.276 20 S CA 1.185 59.397 58.200 0.020 0.000 1.075 20 S CB -0.307 62.901 63.200 0.013 0.000 0.849 20 S HN 0.760 nan 8.310 nan 0.000 0.494 21 G N 4.176 112.976 108.800 0.001 0.000 2.184 21 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.264 21 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.264 21 G C 0.431 175.322 174.900 -0.015 0.000 0.975 21 G CA 0.472 45.568 45.100 -0.005 0.000 0.642 21 G HN 0.675 nan 8.290 nan 0.000 0.536 22 Q N -0.692 119.099 119.800 -0.015 0.000 2.189 22 Q HA 0.431 4.769 4.340 -0.003 0.000 0.221 22 Q C 0.745 176.653 176.000 -0.152 0.000 0.848 22 Q CA -0.038 55.749 55.803 -0.027 0.000 1.007 22 Q CB 0.443 29.211 28.738 0.050 0.000 1.116 22 Q HN 0.537 nan 8.270 nan 0.000 0.481 23 L N 2.168 123.271 121.223 -0.199 0.000 2.371 23 L HA 0.265 4.603 4.340 -0.003 0.000 0.272 23 L C -2.001 174.669 176.870 -0.334 0.000 1.124 23 L CA -1.343 53.249 54.840 -0.412 0.000 0.816 23 L CB 0.158 41.987 42.059 -0.383 0.000 1.129 23 L HN -0.045 nan 8.230 nan 0.000 0.448 24 P HA 0.101 nan 4.420 nan 0.000 0.271 24 P C -0.992 176.294 177.300 -0.022 0.000 1.216 24 P CA -0.452 62.493 63.100 -0.258 0.000 0.771 24 P CB 0.394 31.899 31.700 -0.326 0.000 0.864 25 D N 1.261 121.635 120.400 -0.042 0.000 2.400 25 D HA 0.057 4.696 4.640 -0.003 0.000 0.238 25 D C 0.650 176.894 176.300 -0.094 0.000 1.157 25 D CA 0.070 54.031 54.000 -0.065 0.000 0.889 25 D CB 0.227 40.993 40.800 -0.057 0.000 1.199 25 D HN 0.311 nan 8.370 nan 0.000 0.436 26 I N -0.406 120.023 120.570 -0.236 0.000 2.638 26 I HA 0.088 4.256 4.170 -0.003 0.000 0.286 26 I C -0.146 175.746 176.117 -0.374 0.000 1.088 26 I CA -0.432 60.646 61.300 -0.370 0.000 1.397 26 I CB 0.336 37.959 38.000 -0.627 0.000 1.414 26 I HN 0.380 nan 8.210 nan 0.000 0.566 27 Y N 1.236 121.458 120.300 -0.130 0.000 4.936 27 Y HA -0.237 4.311 4.550 -0.003 0.000 0.266 27 Y C 0.242 176.122 175.900 -0.034 0.000 0.909 27 Y CA 0.223 58.207 58.100 -0.194 0.000 1.828 27 Y CB -2.870 35.290 38.460 -0.500 0.000 1.283 27 Y HN 0.760 nan 8.280 nan 0.000 0.511 28 N N 1.294 120.052 118.700 0.096 0.000 2.475 28 N HA 0.519 5.257 4.740 -0.003 0.000 0.267 28 N C 0.272 175.839 175.510 0.096 0.000 1.169 28 N CA 0.685 53.783 53.050 0.080 0.000 0.947 28 N CB 0.786 39.285 38.487 0.019 0.000 1.061 28 N HN 0.382 nan 8.380 nan 0.000 0.466 29 A N 3.411 126.291 122.820 0.101 0.000 2.491 29 A HA 0.273 4.591 4.320 -0.003 0.000 0.261 29 A C 0.171 177.810 177.584 0.092 0.000 1.101 29 A CA -0.007 52.088 52.037 0.097 0.000 0.772 29 A CB -0.385 18.666 19.000 0.085 0.000 1.043 29 A HN 0.699 nan 8.150 nan 0.000 0.501 30 I N 2.865 123.500 120.570 0.108 0.000 2.378 30 I HA 0.297 4.465 4.170 -0.003 0.000 0.291 30 I C 0.730 176.907 176.117 0.100 0.000 0.992 30 I CA -0.317 61.063 61.300 0.133 0.000 1.154 30 I CB 2.199 40.316 38.000 0.194 0.000 1.315 30 I HN 0.747 nan 8.210 nan 0.000 0.448 31 T N 4.925 119.529 114.554 0.085 0.000 2.882 31 T HA 0.740 5.088 4.350 -0.003 0.000 0.287 31 T C -0.457 174.271 174.700 0.046 0.000 0.992 31 T CA -0.507 61.629 62.100 0.060 0.000 1.076 31 T CB 1.269 70.167 68.868 0.050 0.000 0.961 31 T HN 0.349 nan 8.240 nan 0.000 0.490 32 I N 1.972 122.562 120.570 0.034 0.000 2.545 32 I HA 0.468 4.636 4.170 -0.003 0.000 0.292 32 I C 0.303 176.429 176.117 0.014 0.000 1.040 32 I CA -0.839 60.471 61.300 0.016 0.000 1.068 32 I CB 2.189 40.196 38.000 0.012 0.000 1.251 32 I HN 0.745 nan 8.210 nan 0.000 0.424 33 E N 3.849 124.053 120.200 0.006 0.000 2.518 33 E HA 0.694 5.042 4.350 -0.003 0.000 0.241 33 E C -0.690 175.911 176.600 0.002 0.000 0.899 33 E CA -1.110 55.294 56.400 0.007 0.000 0.888 33 E CB 1.313 31.017 29.700 0.007 0.000 1.426 33 E HN 0.341 nan 8.360 nan 0.000 0.401 34 R N -0.581 119.920 120.500 0.002 0.000 3.752 34 R HA -0.171 4.168 4.340 -0.003 0.000 0.536 34 R C -2.393 173.908 176.300 0.001 0.000 0.241 34 R CA 0.670 56.770 56.100 -0.000 0.000 1.666 34 R CB -1.190 29.107 30.300 -0.005 0.000 1.026 34 R HN 0.407 nan 8.270 nan 0.000 0.556 35 P HA 0.188 nan 4.420 nan 0.000 0.281 35 P C -0.198 177.102 177.300 0.000 0.000 1.291 35 P CA 0.272 63.371 63.100 -0.001 0.000 0.906 35 P CB 0.611 32.309 31.700 -0.003 0.000 1.388 36 Q N -1.246 118.555 119.800 0.002 0.000 2.423 36 Q HA 0.412 4.750 4.340 -0.003 0.000 0.231 36 Q C 1.481 177.484 176.000 0.004 0.000 0.894 36 Q CA 1.149 56.954 55.803 0.003 0.000 0.938 36 Q CB -0.078 28.662 28.738 0.003 0.000 1.079 36 Q HN 0.190 nan 8.270 nan 0.000 0.552 37 G N -0.438 108.365 108.800 0.005 0.000 3.958 37 G HA2 0.266 4.224 3.960 -0.003 0.000 0.127 37 G HA3 0.266 4.224 3.960 -0.003 0.000 0.127 37 G C 0.610 175.515 174.900 0.009 0.000 1.260 37 G CA 0.026 45.130 45.100 0.007 0.000 1.105 37 G HN 0.344 nan 8.290 nan 0.000 0.431 38 G N -0.108 108.698 108.800 0.011 0.000 2.522 38 G HA2 0.415 4.373 3.960 -0.003 0.000 0.223 38 G HA3 0.415 4.373 3.960 -0.003 0.000 0.223 38 G C -0.377 174.533 174.900 0.017 0.000 1.565 38 G CA 1.321 46.429 45.100 0.015 0.000 1.053 38 G HN 0.874 nan 8.290 nan 0.000 0.547 39 T N 0.100 114.667 114.554 0.021 0.000 3.143 39 T HA 0.352 4.700 4.350 -0.003 0.000 0.312 39 T C -1.035 173.682 174.700 0.029 0.000 0.986 39 T CA -0.420 61.694 62.100 0.024 0.000 1.024 39 T CB 1.668 70.552 68.868 0.026 0.000 1.030 39 T HN 0.469 nan 8.240 nan 0.000 0.448 40 L N 3.554 124.794 121.223 0.028 0.000 2.305 40 L HA 0.656 4.994 4.340 -0.003 0.000 0.281 40 L C -0.123 176.772 176.870 0.042 0.000 1.085 40 L CA 0.538 55.398 54.840 0.034 0.000 0.813 40 L CB 0.899 42.975 42.059 0.029 0.000 1.157 40 L HN 0.588 nan 8.230 nan 0.000 0.436 41 T N 5.538 120.121 114.554 0.049 0.000 2.758 41 T HA 0.599 4.947 4.350 -0.003 0.000 0.285 41 T C -0.495 174.244 174.700 0.066 0.000 0.981 41 T CA -0.338 61.797 62.100 0.059 0.000 0.965 41 T CB 1.072 69.977 68.868 0.061 0.000 0.927 41 T HN 0.609 nan 8.240 nan 0.000 0.448 42 V N 1.282 121.241 119.914 0.075 0.000 2.769 42 V HA 0.720 4.838 4.120 -0.003 0.000 0.312 42 V C -0.410 175.745 176.094 0.102 0.000 1.058 42 V CA -1.025 61.325 62.300 0.083 0.000 0.952 42 V CB 2.035 33.904 31.823 0.077 0.000 1.019 42 V HN 0.838 nan 8.190 nan 0.000 0.445 43 E N 1.966 122.233 120.200 0.111 0.000 2.158 43 E HA 0.667 5.015 4.350 -0.003 0.000 0.271 43 E C -0.036 176.635 176.600 0.118 0.000 0.911 43 E CA -0.867 55.614 56.400 0.135 0.000 0.767 43 E CB 1.808 31.614 29.700 0.177 0.000 1.120 43 E HN 1.227 nan 8.360 nan 0.000 0.405 44 A N 3.165 126.044 122.820 0.097 0.000 2.546 44 A HA 0.328 4.647 4.320 -0.003 0.000 0.243 44 A C 0.506 178.096 177.584 0.011 0.000 1.063 44 A CA 0.990 53.062 52.037 0.059 0.000 0.757 44 A CB 0.529 19.548 19.000 0.031 0.000 0.991 44 A HN 0.788 nan 8.150 nan 0.000 0.503 45 A N 2.407 125.236 122.820 0.015 0.000 1.971 45 A HA 0.554 4.872 4.320 -0.003 0.000 0.200 45 A C 0.268 177.820 177.584 -0.054 0.000 1.658 45 A CA 0.882 52.904 52.037 -0.025 0.000 0.962 45 A CB 0.296 19.318 19.000 0.035 0.000 1.053 45 A HN 1.135 nan 8.150 nan 0.000 0.533 46 V N 1.165 121.095 119.914 0.027 0.000 2.733 46 V HA 0.292 4.410 4.120 -0.003 0.000 0.306 46 V C -1.294 174.903 176.094 0.171 0.000 1.084 46 V CA -0.671 61.654 62.300 0.041 0.000 0.905 46 V CB 1.550 33.388 31.823 0.025 0.000 1.010 46 V HN 0.532 nan 8.190 nan 0.000 0.424 47 H N 4.923 123.961 119.070 -0.054 0.000 2.846 47 H HA 0.311 4.866 4.556 -0.003 0.000 0.278 47 H C 0.593 175.909 175.328 -0.020 0.000 1.117 47 H CA -0.407 55.619 56.048 -0.036 0.000 1.406 47 H CB 1.228 30.960 29.762 -0.051 0.000 1.445 47 H HN 0.529 nan 8.280 nan 0.000 0.469 48 L N 2.879 124.153 121.223 0.084 0.000 2.313 48 L HA 0.115 4.453 4.340 -0.003 0.000 0.214 48 L C 1.256 178.148 176.870 0.037 0.000 1.119 48 L CA 0.584 55.453 54.840 0.048 0.000 0.809 48 L CB -0.015 42.063 42.059 0.032 0.000 0.933 48 L HN 0.863 nan 8.230 nan 0.000 0.449 49 G N -0.666 108.154 108.800 0.034 0.000 2.555 49 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.686 49 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.686 49 G C -0.448 174.457 174.900 0.008 0.000 1.275 49 G CA -0.525 44.588 45.100 0.022 0.000 0.871 49 G HN 0.102 nan 8.290 nan 0.000 0.603 50 D N -0.145 120.259 120.400 0.006 0.000 2.837 50 D HA -0.208 4.430 4.640 -0.003 0.000 0.230 50 D C 1.132 177.434 176.300 0.003 0.000 1.152 50 D CA 1.884 55.887 54.000 0.004 0.000 0.736 50 D CB -1.372 39.430 40.800 0.004 0.000 1.084 50 D HN 1.385 nan 8.370 nan 0.000 0.429 51 N N -2.958 115.739 118.700 -0.005 0.000 2.765 51 N HA -0.250 4.488 4.740 -0.003 0.000 0.248 51 N C -0.068 175.452 175.510 0.017 0.000 1.063 51 N CA 0.955 54.002 53.050 -0.005 0.000 0.862 51 N CB -0.654 37.849 38.487 0.026 0.000 1.145 51 N HN 0.271 nan 8.380 nan 0.000 0.581 52 V N 0.968 120.884 119.914 0.004 0.000 2.583 52 V HA 0.471 4.589 4.120 -0.003 0.000 0.287 52 V C 0.426 176.514 176.094 -0.010 0.000 1.051 52 V CA -0.369 61.944 62.300 0.021 0.000 1.010 52 V CB 1.605 33.437 31.823 0.014 0.000 0.988 52 V HN 0.108 nan 8.190 nan 0.000 0.478 53 V N 6.017 125.953 119.914 0.037 0.000 2.531 53 V HA 0.658 4.776 4.120 -0.003 0.000 0.301 53 V C -0.305 175.837 176.094 0.080 0.000 1.034 53 V CA -0.907 61.404 62.300 0.018 0.000 0.865 53 V CB 1.651 33.415 31.823 -0.098 0.000 0.995 53 V HN 0.956 nan 8.190 nan 0.000 0.424 54 R N 5.042 125.585 120.500 0.071 0.000 2.410 54 R HA 0.740 5.078 4.340 -0.003 0.000 0.288 54 R C -0.912 175.430 176.300 0.070 0.000 1.051 54 R CA -0.072 56.066 56.100 0.062 0.000 1.021 54 R CB 0.947 31.275 30.300 0.047 0.000 1.032 54 R HN 0.923 nan 8.270 nan 0.000 0.481 55 C N 2.403 121.744 119.300 0.068 0.000 3.044 55 C HA 0.618 5.077 4.460 -0.003 0.000 0.315 55 C C -0.738 174.291 174.990 0.065 0.000 1.320 55 C CA -0.859 58.204 59.018 0.075 0.000 1.582 55 C CB 1.841 29.636 27.740 0.091 0.000 2.039 55 C HN 0.567 nan 8.230 nan 0.000 0.466 56 V N 1.607 121.566 119.914 0.075 0.000 2.459 56 V HA 0.705 4.823 4.120 -0.003 0.000 0.295 56 V C 0.550 176.685 176.094 0.069 0.000 1.029 56 V CA -0.181 62.159 62.300 0.068 0.000 0.874 56 V CB 1.346 33.214 31.823 0.075 0.000 0.985 56 V HN 1.145 nan 8.190 nan 0.000 0.438 57 A N 5.092 127.946 122.820 0.056 0.000 2.313 57 A HA 0.648 4.967 4.320 -0.003 0.000 0.261 57 A C 0.613 178.231 177.584 0.058 0.000 1.090 57 A CA -0.275 51.794 52.037 0.054 0.000 0.807 57 A CB 0.467 19.492 19.000 0.042 0.000 1.055 57 A HN 0.761 nan 8.150 nan 0.000 0.492 58 M N -0.205 119.430 119.600 0.058 0.000 2.313 58 M HA 0.349 4.827 4.480 -0.003 0.000 0.273 58 M C 0.408 176.739 176.300 0.052 0.000 1.049 58 M CA 0.589 55.924 55.300 0.059 0.000 1.004 58 M CB -0.576 32.063 32.600 0.064 0.000 1.461 58 M HN 0.877 nan 8.290 nan 0.000 0.514 59 A N -0.453 122.394 122.820 0.045 0.000 2.529 59 A HA 0.644 4.962 4.320 -0.003 0.000 0.296 59 A C -0.497 177.107 177.584 0.033 0.000 1.205 59 A CA -0.536 51.524 52.037 0.039 0.000 0.671 59 A CB 0.567 19.590 19.000 0.038 0.000 1.301 59 A HN 0.040 nan 8.150 nan 0.000 0.450 60 S N -0.573 115.144 115.700 0.028 0.000 2.568 60 S HA 0.343 4.811 4.470 -0.003 0.000 0.282 60 S C 1.074 175.687 174.600 0.021 0.000 1.338 60 S CA 0.710 58.924 58.200 0.023 0.000 1.045 60 S CB 0.176 63.388 63.200 0.019 0.000 0.873 60 S HN 1.603 nan 8.310 nan 0.000 0.516 61 T N 0.648 115.213 114.554 0.018 0.000 3.215 61 T HA 0.267 4.615 4.350 -0.003 0.000 0.271 61 T C -0.228 174.478 174.700 0.011 0.000 1.012 61 T CA -0.671 61.439 62.100 0.016 0.000 0.899 61 T CB -0.222 68.656 68.868 0.016 0.000 1.089 61 T HN 0.469 nan 8.240 nan 0.000 0.552 62 D N 1.719 122.125 120.400 0.011 0.000 2.443 62 D HA 0.385 5.023 4.640 -0.003 0.000 0.239 62 D C 1.576 177.880 176.300 0.006 0.000 1.136 62 D CA 1.844 55.849 54.000 0.008 0.000 0.879 62 D CB 0.861 41.665 40.800 0.008 0.000 1.195 62 D HN 0.482 nan 8.370 nan 0.000 0.443 63 G N 1.719 110.521 108.800 0.004 0.000 2.284 63 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.247 63 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.247 63 G C 0.623 175.523 174.900 0.001 0.000 1.012 63 G CA -0.084 45.017 45.100 0.002 0.000 0.618 63 G HN 0.492 nan 8.290 nan 0.000 0.521 64 L N 0.871 122.095 121.223 0.002 0.000 2.543 64 L HA 0.320 4.658 4.340 -0.003 0.000 0.285 64 L C 0.648 177.515 176.870 -0.005 0.000 1.236 64 L CA 0.407 55.246 54.840 -0.001 0.000 0.871 64 L CB 0.737 42.796 42.059 0.000 0.000 1.121 64 L HN 0.072 nan 8.230 nan 0.000 0.501 65 V N 3.769 123.677 119.914 -0.009 0.000 2.735 65 V HA 0.367 4.485 4.120 -0.003 0.000 0.310 65 V C 0.020 176.103 176.094 -0.018 0.000 1.061 65 V CA -0.921 61.372 62.300 -0.012 0.000 0.913 65 V CB 2.134 33.950 31.823 -0.011 0.000 1.005 65 V HN 0.699 nan 8.190 nan 0.000 0.428 66 R N 2.444 122.933 120.500 -0.018 0.000 2.522 66 R HA 0.446 4.784 4.340 -0.003 0.000 0.284 66 R C 1.223 177.505 176.300 -0.030 0.000 1.032 66 R CA 0.780 56.865 56.100 -0.024 0.000 1.049 66 R CB 0.097 30.384 30.300 -0.020 0.000 0.956 66 R HN 1.180 nan 8.270 nan 0.000 0.422 67 G N 2.052 110.826 108.800 -0.042 0.000 2.259 67 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.217 67 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.217 67 G C 0.250 175.118 174.900 -0.054 0.000 1.001 67 G CA -0.636 44.435 45.100 -0.048 0.000 0.627 67 G HN 0.423 nan 8.290 nan 0.000 0.501 68 L N 1.789 122.984 121.223 -0.046 0.000 2.559 68 L HA 0.206 4.544 4.340 -0.003 0.000 0.282 68 L C 1.105 177.936 176.870 -0.065 0.000 1.232 68 L CA 0.277 55.090 54.840 -0.044 0.000 0.885 68 L CB 0.413 42.453 42.059 -0.032 0.000 1.131 68 L HN 0.507 nan 8.230 nan 0.000 0.498 69 E N 2.233 122.398 120.200 -0.059 0.000 2.392 69 E HA 0.397 4.745 4.350 -0.003 0.000 0.264 69 E C -0.738 175.817 176.600 -0.076 0.000 1.024 69 E CA -0.406 55.948 56.400 -0.077 0.000 0.903 69 E CB 1.033 30.702 29.700 -0.052 0.000 0.963 69 E HN 0.657 nan 8.360 nan 0.000 0.432 70 A N 3.570 126.318 122.820 -0.120 0.000 2.401 70 A HA 0.578 4.896 4.320 -0.003 0.000 0.310 70 A C -1.320 176.246 177.584 -0.030 0.000 1.075 70 A CA -0.729 51.261 52.037 -0.079 0.000 0.746 70 A CB 1.953 20.885 19.000 -0.114 0.000 1.277 70 A HN 0.411 nan 8.150 nan 0.000 0.425 71 V N 2.138 122.091 119.914 0.066 0.000 2.443 71 V HA 0.265 4.383 4.120 -0.003 0.000 0.293 71 V C -0.733 175.470 176.094 0.181 0.000 1.021 71 V CA -0.589 61.785 62.300 0.123 0.000 0.848 71 V CB 1.605 33.471 31.823 0.072 0.000 0.998 71 V HN 0.996 nan 8.190 nan 0.000 0.424 72 D N 3.389 123.948 120.400 0.265 0.000 2.401 72 D HA 0.072 4.710 4.640 -0.003 0.000 0.254 72 D C 1.474 177.824 176.300 0.084 0.000 1.192 72 D CA 0.604 54.696 54.000 0.154 0.000 0.885 72 D CB 1.706 42.526 40.800 0.034 0.000 1.147 72 D HN 0.736 nan 8.370 nan 0.000 0.478 73 T N 1.055 115.648 114.554 0.066 0.000 3.085 73 T HA 0.172 4.521 4.350 -0.003 0.000 0.263 73 T C 1.609 176.327 174.700 0.030 0.000 1.127 73 T CA 0.457 62.586 62.100 0.048 0.000 1.103 73 T CB -0.248 68.648 68.868 0.047 0.000 0.921 73 T HN 0.734 nan 8.240 nan 0.000 0.510 74 G N 0.633 109.445 108.800 0.020 0.000 2.159 74 G HA2 0.134 4.092 3.960 -0.003 0.000 0.256 74 G HA3 0.134 4.092 3.960 -0.003 0.000 0.256 74 G C 0.179 175.086 174.900 0.012 0.000 0.977 74 G CA -0.212 44.891 45.100 0.005 0.000 0.652 74 G HN 1.480 nan 8.290 nan 0.000 0.531 75 A N -1.047 121.789 122.820 0.027 0.000 2.610 75 A HA 0.898 5.216 4.320 -0.003 0.000 0.291 75 A C -3.001 174.624 177.584 0.069 0.000 1.086 75 A CA -0.838 51.223 52.037 0.039 0.000 0.677 75 A CB 1.241 20.256 19.000 0.025 0.000 1.278 75 A HN 0.080 nan 8.150 nan 0.000 0.414 76 P HA 0.290 nan 4.420 nan 0.000 0.271 76 P C -0.320 177.048 177.300 0.113 0.000 1.244 76 P CA -0.210 62.986 63.100 0.160 0.000 0.793 76 P CB 0.217 32.054 31.700 0.227 0.000 0.984 77 I N 0.490 121.135 120.570 0.124 0.000 2.845 77 I HA -0.095 4.073 4.170 -0.003 0.000 0.290 77 I C 0.401 176.535 176.117 0.027 0.000 1.202 77 I CA 1.179 62.518 61.300 0.065 0.000 1.406 77 I CB -0.559 37.473 38.000 0.053 0.000 1.383 77 I HN 0.196 nan 8.210 nan 0.000 0.549 78 S N 6.108 121.818 115.700 0.016 0.000 2.475 78 S HA 0.648 5.116 4.470 -0.003 0.000 0.298 78 S C -0.262 174.322 174.600 -0.027 0.000 1.119 78 S CA -0.772 57.425 58.200 -0.005 0.000 1.085 78 S CB 1.969 65.164 63.200 -0.008 0.000 1.028 78 S HN 0.491 nan 8.310 nan 0.000 0.489 79 V N 0.518 120.401 119.914 -0.050 0.000 2.914 79 V HA 0.733 4.851 4.120 -0.003 0.000 0.314 79 V C -3.118 172.898 176.094 -0.129 0.000 1.084 79 V CA -3.194 59.041 62.300 -0.109 0.000 0.963 79 V CB 1.258 32.977 31.823 -0.173 0.000 1.025 79 V HN 0.513 nan 8.190 nan 0.000 0.432 80 P HA 0.329 nan 4.420 nan 0.000 0.267 80 P C -0.427 176.710 177.300 -0.272 0.000 1.200 80 P CA 0.258 63.251 63.100 -0.179 0.000 0.772 80 P CB 0.771 32.376 31.700 -0.158 0.000 0.855 81 V N -1.565 118.175 119.914 -0.290 0.000 3.182 81 V HA 0.975 5.093 4.120 -0.003 0.000 0.308 81 V C 0.123 175.733 176.094 -0.807 0.000 1.240 81 V CA -0.192 61.777 62.300 -0.551 0.000 1.063 81 V CB 1.166 32.654 31.823 -0.559 0.000 1.076 81 V HN 0.971 nan 8.190 nan 0.000 0.446 82 G N 0.925 108.912 108.800 -1.355 0.000 2.681 82 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.220 82 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.220 82 G C 0.327 175.162 174.900 -0.108 0.000 1.353 82 G CA 0.220 44.667 45.100 -1.089 0.000 0.872 82 G HN 1.029 nan 8.290 nan 0.000 0.557 83 K N -0.319 120.161 120.400 0.133 0.000 2.127 83 K HA -0.246 4.072 4.320 -0.003 0.000 0.212 83 K C 3.024 179.700 176.600 0.125 0.000 1.050 83 K CA 2.598 58.998 56.287 0.188 0.000 0.929 83 K CB -0.968 31.613 32.500 0.135 0.000 0.715 83 K HN 1.143 nan 8.250 nan 0.000 0.457 84 A N 0.884 123.739 122.820 0.059 0.000 2.076 84 A HA -0.147 4.172 4.320 -0.003 0.000 0.220 84 A C 2.151 179.829 177.584 0.157 0.000 1.160 84 A CA 2.304 54.388 52.037 0.078 0.000 0.653 84 A CB -0.689 18.336 19.000 0.042 0.000 0.801 84 A HN 0.555 nan 8.150 nan 0.000 0.455 85 T N -2.544 112.117 114.554 0.179 0.000 3.065 85 T HA 0.343 4.691 4.350 -0.003 0.000 0.252 85 T C 0.532 175.431 174.700 0.332 0.000 1.099 85 T CA -0.237 62.075 62.100 0.354 0.000 1.063 85 T CB -0.499 68.468 68.868 0.165 0.000 0.948 85 T HN 0.228 nan 8.240 nan 0.000 0.506 86 L N 1.909 123.268 121.223 0.227 0.000 2.462 86 L HA 0.459 4.797 4.340 -0.003 0.000 0.272 86 L C 1.701 178.639 176.870 0.115 0.000 1.166 86 L CA 0.760 55.699 54.840 0.164 0.000 0.880 86 L CB 0.158 42.282 42.059 0.108 0.000 1.142 86 L HN 0.549 nan 8.230 nan 0.000 0.473 87 G N 2.119 110.978 108.800 0.098 0.000 2.205 87 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.261 87 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.261 87 G C 0.342 175.282 174.900 0.067 0.000 0.980 87 G CA -0.351 44.785 45.100 0.059 0.000 0.632 87 G HN 0.479 nan 8.290 nan 0.000 0.533 88 R N 0.121 120.653 120.500 0.054 0.000 2.540 88 R HA 0.664 5.002 4.340 -0.003 0.000 0.287 88 R C 0.342 176.495 176.300 -0.244 0.000 0.980 88 R CA -0.147 55.859 56.100 -0.156 0.000 0.966 88 R CB 1.666 31.779 30.300 -0.312 0.000 1.106 88 R HN 0.843 nan 8.270 nan 0.000 0.480 89 V N 0.164 119.867 119.914 -0.352 0.000 2.513 89 V HA 0.723 4.841 4.120 -0.003 0.000 0.299 89 V C -0.806 175.058 176.094 -0.383 0.000 1.035 89 V CA -0.676 61.525 62.300 -0.165 0.000 0.889 89 V CB 1.112 32.989 31.823 0.091 0.000 0.988 89 V HN 0.512 nan 8.190 nan 0.000 0.440 90 F N 3.063 123.091 119.950 0.129 0.000 2.631 90 F HA 0.609 5.134 4.527 -0.003 0.000 0.328 90 F C 0.591 176.461 175.800 0.117 0.000 1.067 90 F CA -0.720 57.335 58.000 0.091 0.000 0.969 90 F CB 1.835 40.867 39.000 0.053 0.000 1.332 90 F HN 0.840 nan 8.300 nan 0.000 0.490 91 N N -1.256 117.623 118.700 0.299 0.000 2.671 91 N HA 0.422 5.160 4.740 -0.003 0.000 0.303 91 N C 0.355 175.957 175.510 0.153 0.000 1.277 91 N CA -0.865 52.309 53.050 0.206 0.000 0.933 91 N CB 1.325 39.902 38.487 0.150 0.000 1.190 91 N HN 0.266 nan 8.380 nan 0.000 0.600 92 V N -0.531 119.445 119.914 0.105 0.000 2.453 92 V HA -0.202 3.916 4.120 -0.003 0.000 0.252 92 V C 1.890 178.008 176.094 0.040 0.000 1.068 92 V CA 1.399 63.733 62.300 0.057 0.000 1.070 92 V CB -0.831 31.024 31.823 0.054 0.000 0.664 92 V HN 0.554 nan 8.190 nan 0.000 0.461 93 L N 0.704 121.966 121.223 0.064 0.000 2.599 93 L HA 0.340 4.678 4.340 -0.003 0.000 0.230 93 L C 1.857 178.755 176.870 0.046 0.000 1.141 93 L CA 1.159 56.031 54.840 0.053 0.000 0.877 93 L CB -1.129 40.968 42.059 0.064 0.000 1.009 93 L HN 0.593 nan 8.230 nan 0.000 0.447 94 G N -0.574 108.259 108.800 0.055 0.000 2.160 94 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.251 94 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.251 94 G C 0.240 175.270 174.900 0.217 0.000 1.008 94 G CA -0.023 45.089 45.100 0.018 0.000 0.724 94 G HN 0.309 nan 8.290 nan 0.000 0.514 95 E N 0.354 120.702 120.200 0.245 0.000 2.266 95 E HA 0.427 4.776 4.350 -0.003 0.000 0.277 95 E C -2.484 174.265 176.600 0.248 0.000 1.018 95 E CA -2.447 54.088 56.400 0.225 0.000 0.840 95 E CB 1.220 30.993 29.700 0.122 0.000 1.082 95 E HN 0.127 nan 8.360 nan 0.000 0.395 96 P HA 0.190 nan 4.420 nan 0.000 0.276 96 P C 0.388 177.642 177.300 -0.077 0.000 1.264 96 P CA 0.126 63.148 63.100 -0.130 0.000 0.769 96 P CB 0.371 31.988 31.700 -0.138 0.000 0.840 97 I N 2.938 123.454 120.570 -0.091 0.000 3.861 97 I HA 0.021 4.189 4.170 -0.003 0.000 0.329 97 I C 0.169 176.216 176.117 -0.117 0.000 1.321 97 I CA 0.313 61.579 61.300 -0.057 0.000 1.126 97 I CB 0.153 38.154 38.000 0.002 0.000 1.018 97 I HN 0.205 nan 8.210 nan 0.000 0.407 98 D N 0.203 120.508 120.400 -0.159 0.000 2.402 98 D HA -0.026 4.613 4.640 -0.003 0.000 0.216 98 D C 0.004 176.229 176.300 -0.126 0.000 1.128 98 D CA -0.172 53.717 54.000 -0.186 0.000 0.833 98 D CB -0.255 40.409 40.800 -0.226 0.000 0.971 98 D HN 0.367 nan 8.370 nan 0.000 0.503 99 E N -0.079 120.066 120.200 -0.092 0.000 2.332 99 E HA -0.271 4.077 4.350 -0.003 0.000 0.162 99 E C -0.150 176.419 176.600 -0.052 0.000 1.637 99 E CA 0.271 56.636 56.400 -0.059 0.000 0.654 99 E CB -1.268 28.403 29.700 -0.049 0.000 1.072 99 E HN 0.230 nan 8.360 nan 0.000 0.336 100 Q N 0.100 119.868 119.800 -0.053 0.000 2.023 100 Q HA 0.308 4.646 4.340 -0.003 0.000 0.211 100 Q C 0.099 176.083 176.000 -0.026 0.000 0.787 100 Q CA 0.726 56.505 55.803 -0.039 0.000 1.035 100 Q CB 1.644 30.352 28.738 -0.051 0.000 1.221 100 Q HN 0.730 nan 8.270 nan 0.000 0.443 101 G N 0.357 109.144 108.800 -0.021 0.000 2.525 101 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.685 101 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.685 101 G C -1.247 173.652 174.900 -0.001 0.000 1.290 101 G CA -0.495 44.601 45.100 -0.006 0.000 0.915 101 G HN 0.141 nan 8.290 nan 0.000 0.548 102 E N -1.269 118.940 120.200 0.016 0.000 2.280 102 E HA 0.626 4.974 4.350 -0.003 0.000 0.264 102 E C 0.491 177.123 176.600 0.052 0.000 1.064 102 E CA -0.403 56.019 56.400 0.036 0.000 0.900 102 E CB 1.503 31.226 29.700 0.038 0.000 1.123 102 E HN 1.033 nan 8.360 nan 0.000 0.418 103 V N 3.673 123.644 119.914 0.094 0.000 2.455 103 V HA 0.168 4.286 4.120 -0.003 0.000 0.273 103 V C 0.420 176.559 176.094 0.075 0.000 1.045 103 V CA -0.507 61.865 62.300 0.119 0.000 0.976 103 V CB 0.680 32.642 31.823 0.232 0.000 0.993 103 V HN 0.579 nan 8.190 nan 0.000 0.475 104 N N 3.633 122.367 118.700 0.056 0.000 2.652 104 N HA 0.286 5.024 4.740 -0.003 0.000 0.259 104 N C 0.449 175.975 175.510 0.027 0.000 1.240 104 N CA 0.060 53.132 53.050 0.037 0.000 0.951 104 N CB 0.036 38.543 38.487 0.032 0.000 1.281 104 N HN 0.908 nan 8.380 nan 0.000 0.507 105 A N -0.088 122.746 122.820 0.022 0.000 2.425 105 A HA 0.113 4.431 4.320 -0.003 0.000 0.249 105 A C 1.438 179.016 177.584 -0.012 0.000 1.084 105 A CA -0.327 51.702 52.037 -0.012 0.000 0.781 105 A CB 0.418 19.393 19.000 -0.041 0.000 1.019 105 A HN 0.470 nan 8.150 nan 0.000 0.490 106 E N 1.398 121.588 120.200 -0.016 0.000 2.072 106 E HA -0.082 4.266 4.350 -0.003 0.000 0.190 106 E C 0.328 176.929 176.600 0.000 0.000 0.982 106 E CA 1.805 58.208 56.400 0.005 0.000 0.803 106 E CB 0.089 29.807 29.700 0.030 0.000 0.755 106 E HN 0.806 nan 8.360 nan 0.000 0.453 107 E N -0.743 119.454 120.200 -0.006 0.000 2.359 107 E HA 0.562 4.911 4.350 -0.003 0.000 0.266 107 E C -0.804 175.782 176.600 -0.024 0.000 0.920 107 E CA -1.015 55.377 56.400 -0.014 0.000 0.788 107 E CB 2.014 31.737 29.700 0.039 0.000 1.279 107 E HN -0.081 nan 8.360 nan 0.000 0.438 108 R N 1.165 121.623 120.500 -0.070 0.000 2.500 108 R HA 0.369 4.707 4.340 -0.003 0.000 0.299 108 R C -1.218 175.026 176.300 -0.092 0.000 1.038 108 R CA -0.672 55.402 56.100 -0.043 0.000 0.903 108 R CB 1.118 31.390 30.300 -0.046 0.000 1.177 108 R HN 0.487 nan 8.270 nan 0.000 0.455 109 H N 2.121 121.151 119.070 -0.067 0.000 2.472 109 H HA 0.301 4.855 4.556 -0.003 0.000 0.335 109 H C -2.182 173.116 175.328 -0.050 0.000 1.136 109 H CA -1.859 54.162 56.048 -0.046 0.000 1.264 109 H CB 1.003 30.739 29.762 -0.043 0.000 1.486 109 H HN 0.261 nan 8.280 nan 0.000 0.517 110 P HA 0.010 nan 4.420 nan 0.000 0.271 110 P C 0.869 178.174 177.300 0.009 0.000 1.218 110 P CA -0.045 63.080 63.100 0.042 0.000 0.780 110 P CB 0.634 32.372 31.700 0.063 0.000 0.901 111 I N -1.441 119.091 120.570 -0.063 0.000 3.419 111 I HA 0.114 4.282 4.170 -0.003 0.000 0.286 111 I C 0.152 176.092 176.117 -0.294 0.000 1.268 111 I CA 0.695 61.882 61.300 -0.189 0.000 1.414 111 I CB -0.386 37.458 38.000 -0.260 0.000 1.074 111 I HN 0.228 nan 8.210 nan 0.000 0.457 112 H N 3.524 122.556 119.070 -0.062 0.000 2.476 112 H HA 0.686 5.240 4.556 -0.003 0.000 0.328 112 H C -0.620 174.690 175.328 -0.030 0.000 1.073 112 H CA -0.397 55.594 56.048 -0.095 0.000 1.229 112 H CB 1.448 31.125 29.762 -0.141 0.000 1.432 112 H HN 0.393 nan 8.280 nan 0.000 0.477 113 R N 1.645 122.196 120.500 0.084 0.000 2.765 113 R HA 0.403 4.741 4.340 -0.003 0.000 0.277 113 R C -3.405 172.921 176.300 0.043 0.000 1.028 113 R CA -1.378 54.759 56.100 0.062 0.000 0.860 113 R CB -0.178 30.145 30.300 0.038 0.000 1.270 113 R HN 0.277 nan 8.270 nan 0.000 0.484 114 P HA 0.431 nan 4.420 nan 0.000 0.276 114 P C -0.753 176.559 177.300 0.020 0.000 1.244 114 P CA -0.653 62.469 63.100 0.036 0.000 0.801 114 P CB 0.929 32.652 31.700 0.038 0.000 1.006 115 A N 2.543 125.375 122.820 0.019 0.000 2.366 115 A HA 0.458 4.776 4.320 -0.003 0.000 0.249 115 A C -2.064 175.528 177.584 0.014 0.000 1.084 115 A CA -1.123 50.919 52.037 0.009 0.000 0.794 115 A CB -1.411 17.598 19.000 0.015 0.000 1.034 115 A HN 0.436 nan 8.150 nan 0.000 0.491 116 P HA 0.049 nan 4.420 nan 0.000 0.264 116 P C -0.235 177.079 177.300 0.023 0.000 1.179 116 P CA 0.453 63.553 63.100 0.000 0.000 0.763 116 P CB 0.327 32.016 31.700 -0.020 0.000 0.806 117 E N 0.899 121.118 120.200 0.031 0.000 2.345 117 E HA 0.061 4.409 4.350 -0.003 0.000 0.259 117 E C 0.694 177.352 176.600 0.097 0.000 1.117 117 E CA -0.476 55.968 56.400 0.072 0.000 0.913 117 E CB 0.191 29.930 29.700 0.066 0.000 1.057 117 E HN 0.357 nan 8.360 nan 0.000 0.432 118 F N 2.172 122.119 119.950 -0.004 0.000 2.111 118 F HA -0.269 4.256 4.527 -0.003 0.000 0.300 118 F C 1.860 177.656 175.800 -0.006 0.000 1.088 118 F CA 2.289 60.286 58.000 -0.005 0.000 1.243 118 F CB 0.049 39.047 39.000 -0.004 0.000 0.996 118 F HN 0.549 nan 8.300 nan 0.000 0.483 119 E N -0.626 119.607 120.200 0.055 0.000 2.427 119 E HA -0.126 4.222 4.350 -0.003 0.000 0.196 119 E C 1.410 177.962 176.600 -0.081 0.000 1.028 119 E CA 1.010 57.385 56.400 -0.041 0.000 0.864 119 E CB -0.529 29.199 29.700 0.048 0.000 0.813 119 E HN 0.600 nan 8.360 nan 0.000 0.514 120 E N 0.680 120.842 120.200 -0.062 0.000 2.481 120 E HA 0.017 4.365 4.350 -0.003 0.000 0.195 120 E C -0.116 176.427 176.600 -0.096 0.000 1.047 120 E CA -0.136 56.227 56.400 -0.062 0.000 0.867 120 E CB 0.206 29.884 29.700 -0.036 0.000 0.858 120 E HN 0.081 nan 8.360 nan 0.000 0.513 121 L N 2.191 123.320 121.223 -0.156 0.000 2.367 121 L HA 0.054 4.392 4.340 -0.003 0.000 0.275 121 L C 0.622 177.391 176.870 -0.168 0.000 1.129 121 L CA -0.192 54.544 54.840 -0.172 0.000 0.839 121 L CB 0.967 42.872 42.059 -0.257 0.000 1.133 121 L HN -0.014 nan 8.230 nan 0.000 0.453 122 S N 1.115 116.745 115.700 -0.116 0.000 2.562 122 S HA 0.175 4.643 4.470 -0.003 0.000 0.281 122 S C 0.907 175.440 174.600 -0.113 0.000 1.333 122 S CA 0.157 58.298 58.200 -0.098 0.000 1.052 122 S CB 0.545 63.704 63.200 -0.067 0.000 0.884 122 S HN 0.761 nan 8.310 nan 0.000 0.506 123 T N -0.737 113.756 114.554 -0.102 0.000 3.085 123 T HA 0.574 4.922 4.350 -0.003 0.000 0.264 123 T C 0.211 174.872 174.700 -0.064 0.000 1.019 123 T CA 0.003 62.042 62.100 -0.101 0.000 0.910 123 T CB -0.047 68.756 68.868 -0.107 0.000 1.059 123 T HN 1.069 nan 8.240 nan 0.000 0.542 124 A N 0.856 123.643 122.820 -0.054 0.000 2.393 124 A HA 0.634 4.952 4.320 -0.003 0.000 0.306 124 A C -1.022 176.539 177.584 -0.038 0.000 1.050 124 A CA -0.805 51.207 52.037 -0.041 0.000 0.724 124 A CB 1.133 20.112 19.000 -0.035 0.000 1.248 124 A HN 0.240 nan 8.150 nan 0.000 0.424 125 D N 1.702 122.081 120.400 -0.036 0.000 2.389 125 D HA 0.390 5.028 4.640 -0.003 0.000 0.247 125 D C -0.244 176.041 176.300 -0.026 0.000 1.128 125 D CA 0.782 54.763 54.000 -0.032 0.000 0.884 125 D CB 1.057 41.836 40.800 -0.034 0.000 1.194 125 D HN 0.594 nan 8.370 nan 0.000 0.441 126 E N 0.813 121.003 120.200 -0.017 0.000 2.314 126 E HA 0.382 4.730 4.350 -0.003 0.000 0.272 126 E C -0.321 176.283 176.600 0.006 0.000 0.884 126 E CA -0.829 55.568 56.400 -0.005 0.000 0.753 126 E CB 2.474 32.177 29.700 0.005 0.000 1.213 126 E HN 0.354 nan 8.360 nan 0.000 0.432 127 I N 2.914 123.492 120.570 0.012 0.000 2.556 127 I HA 0.035 4.203 4.170 -0.003 0.000 0.284 127 I C -0.728 175.424 176.117 0.059 0.000 1.114 127 I CA -0.582 60.736 61.300 0.031 0.000 1.418 127 I CB 0.385 38.396 38.000 0.018 0.000 1.394 127 I HN 0.454 nan 8.210 nan 0.000 0.552 128 L N 8.601 129.861 121.223 0.062 0.000 2.342 128 L HA 0.237 4.575 4.340 -0.003 0.000 0.285 128 L C 0.158 177.061 176.870 0.055 0.000 1.095 128 L CA 0.238 55.103 54.840 0.041 0.000 0.843 128 L CB 0.366 42.438 42.059 0.022 0.000 1.201 128 L HN 0.605 nan 8.230 nan 0.000 0.445 129 E N 3.420 123.715 120.200 0.159 0.000 2.220 129 E HA 0.130 4.478 4.350 -0.003 0.000 0.272 129 E C -0.238 176.472 176.600 0.183 0.000 1.099 129 E CA -0.141 56.374 56.400 0.191 0.000 0.907 129 E CB 0.422 30.304 29.700 0.304 0.000 1.022 129 E HN 0.765 nan 8.360 nan 0.000 0.428 130 T N 0.721 115.253 114.554 -0.036 0.000 2.881 130 T HA 0.356 4.704 4.350 -0.003 0.000 0.278 130 T C 1.349 175.854 174.700 -0.324 0.000 0.982 130 T CA -0.339 61.693 62.100 -0.113 0.000 0.989 130 T CB 1.596 70.295 68.868 -0.281 0.000 1.058 130 T HN 0.397 nan 8.240 nan 0.000 0.529 131 G N 0.544 109.103 108.800 -0.401 0.000 2.440 131 G HA2 0.025 3.983 3.960 -0.003 0.000 0.218 131 G HA3 0.025 3.983 3.960 -0.003 0.000 0.218 131 G C 0.799 175.382 174.900 -0.528 0.000 1.154 131 G CA 0.298 44.884 45.100 -0.856 0.000 0.767 131 G HN 0.798 nan 8.290 nan 0.000 0.552 132 I N 0.880 121.271 120.570 -0.298 0.000 2.533 132 I HA 0.165 4.333 4.170 -0.003 0.000 0.284 132 I C 1.106 177.139 176.117 -0.140 0.000 1.109 132 I CA -0.189 61.033 61.300 -0.130 0.000 1.412 132 I CB 0.969 38.942 38.000 -0.045 0.000 1.396 132 I HN 0.087 nan 8.210 nan 0.000 0.543 133 K N 3.857 124.194 120.400 -0.105 0.000 2.063 133 K HA -0.133 4.185 4.320 -0.003 0.000 0.208 133 K C 1.869 178.414 176.600 -0.091 0.000 1.048 133 K CA 1.162 57.394 56.287 -0.092 0.000 0.928 133 K CB 0.065 32.501 32.500 -0.108 0.000 0.713 133 K HN 0.605 nan 8.250 nan 0.000 0.442 134 V N 2.252 122.117 119.914 -0.081 0.000 2.453 134 V HA -0.157 3.961 4.120 -0.003 0.000 0.247 134 V C 1.961 178.000 176.094 -0.091 0.000 1.048 134 V CA 1.590 63.829 62.300 -0.101 0.000 1.049 134 V CB -0.243 31.546 31.823 -0.057 0.000 0.672 134 V HN 0.398 nan 8.190 nan 0.000 0.457 135 I N -1.553 118.962 120.570 -0.092 0.000 2.500 135 I HA -0.066 4.102 4.170 -0.003 0.000 0.252 135 I C 1.966 178.017 176.117 -0.111 0.000 1.142 135 I CA 2.004 63.237 61.300 -0.112 0.000 1.451 135 I CB -0.588 37.257 38.000 -0.259 0.000 1.093 135 I HN 0.201 nan 8.210 nan 0.000 0.430 136 D N 1.248 121.577 120.400 -0.118 0.000 2.149 136 D HA -0.101 4.537 4.640 -0.003 0.000 0.201 136 D C 2.028 178.372 176.300 0.072 0.000 0.972 136 D CA 1.201 55.181 54.000 -0.033 0.000 0.835 136 D CB -0.035 40.735 40.800 -0.050 0.000 0.966 136 D HN 0.386 nan 8.370 nan 0.000 0.476 137 L N -0.321 120.871 121.223 -0.051 0.000 2.068 137 L HA -0.021 4.317 4.340 -0.003 0.000 0.204 137 L C 1.638 178.492 176.870 -0.027 0.000 1.076 137 L CA 1.412 56.156 54.840 -0.160 0.000 0.753 137 L CB -0.129 41.713 42.059 -0.361 0.000 0.910 137 L HN -0.055 nan 8.230 nan 0.000 0.439 138 L N -0.790 120.394 121.223 -0.064 0.000 2.470 138 L HA 0.437 4.775 4.340 -0.003 0.000 0.219 138 L C 0.959 177.846 176.870 0.027 0.000 1.071 138 L CA 0.823 55.635 54.840 -0.046 0.000 0.850 138 L CB -0.442 41.548 42.059 -0.115 0.000 1.040 138 L HN 0.314 nan 8.230 nan 0.000 0.475 139 A N -0.479 122.370 122.820 0.049 0.000 3.453 139 A HA 0.561 4.879 4.320 -0.003 0.000 0.262 139 A C -2.501 175.172 177.584 0.149 0.000 1.026 139 A CA -0.815 51.279 52.037 0.094 0.000 0.938 139 A CB -0.317 18.744 19.000 0.102 0.000 1.246 139 A HN -0.071 nan 8.150 nan 0.000 0.546 140 P HA -0.011 nan 4.420 nan 0.000 0.265 140 P C -0.583 176.885 177.300 0.280 0.000 1.187 140 P CA 0.873 64.049 63.100 0.127 0.000 0.766 140 P CB 0.040 31.782 31.700 0.070 0.000 0.820 141 Y N 0.925 121.219 120.300 -0.011 0.000 2.304 141 Y HA 0.435 4.983 4.550 -0.003 0.000 0.328 141 Y C 1.007 176.884 175.900 -0.037 0.000 1.123 141 Y CA -1.367 56.714 58.100 -0.032 0.000 1.218 141 Y CB 0.980 39.411 38.460 -0.049 0.000 1.207 141 Y HN 0.335 nan 8.280 nan 0.000 0.495 142 A N 4.599 127.471 122.820 0.086 0.000 2.312 142 A HA 0.394 4.712 4.320 -0.003 0.000 0.326 142 A C -0.610 176.972 177.584 -0.003 0.000 1.172 142 A CA -1.065 50.988 52.037 0.027 0.000 0.821 142 A CB 0.559 19.558 19.000 -0.002 0.000 1.166 142 A HN 0.762 nan 8.150 nan 0.000 0.493 143 K N 0.962 121.358 120.400 -0.008 0.000 2.451 143 K HA 0.338 4.656 4.320 -0.003 0.000 0.280 143 K C 0.950 177.523 176.600 -0.044 0.000 1.020 143 K CA 0.968 57.237 56.287 -0.031 0.000 1.008 143 K CB 0.254 32.740 32.500 -0.023 0.000 0.917 143 K HN 1.541 nan 8.250 nan 0.000 0.478 144 G N 1.755 110.518 108.800 -0.062 0.000 2.176 144 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.252 144 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.252 144 G C 0.293 175.151 174.900 -0.070 0.000 1.024 144 G CA -0.045 45.015 45.100 -0.066 0.000 0.755 144 G HN 0.882 nan 8.290 nan 0.000 0.507 145 G N -0.976 107.770 108.800 -0.089 0.000 2.441 145 G HA2 0.683 4.641 3.960 -0.003 0.000 0.334 145 G HA3 0.683 4.641 3.960 -0.003 0.000 0.334 145 G C -0.595 174.215 174.900 -0.150 0.000 1.161 145 G CA -0.808 44.231 45.100 -0.102 0.000 0.935 145 G HN 0.279 nan 8.290 nan 0.000 0.488 146 K N -0.100 120.220 120.400 -0.134 0.000 2.244 146 K HA 0.617 4.936 4.320 -0.003 0.000 0.260 146 K C -0.880 175.599 176.600 -0.201 0.000 0.951 146 K CA -0.333 55.858 56.287 -0.160 0.000 0.826 146 K CB 1.932 34.385 32.500 -0.079 0.000 1.108 146 K HN 0.283 nan 8.250 nan 0.000 0.433 147 I N 1.334 121.728 120.570 -0.293 0.000 2.465 147 I HA 0.376 4.544 4.170 -0.003 0.000 0.291 147 I C 0.366 176.329 176.117 -0.256 0.000 1.014 147 I CA -0.528 60.569 61.300 -0.339 0.000 1.093 147 I CB 2.275 39.858 38.000 -0.695 0.000 1.267 147 I HN 0.601 nan 8.210 nan 0.000 0.431 148 G N 6.489 115.164 108.800 -0.207 0.000 2.338 148 G HA2 0.471 4.429 3.960 -0.003 0.000 0.295 148 G HA3 0.471 4.429 3.960 -0.003 0.000 0.295 148 G C -0.685 173.901 174.900 -0.522 0.000 1.132 148 G CA -0.408 44.458 45.100 -0.390 0.000 0.922 148 G HN 0.576 nan 8.290 nan 0.000 0.427 149 L N 3.544 124.459 121.223 -0.513 0.000 2.262 149 L HA 0.520 4.859 4.340 -0.003 0.000 0.288 149 L C -1.004 175.628 176.870 -0.398 0.000 1.035 149 L CA -0.815 53.862 54.840 -0.273 0.000 0.820 149 L CB 0.476 42.507 42.059 -0.048 0.000 1.204 149 L HN 0.379 nan 8.230 nan 0.000 0.424 150 F N 4.004 124.008 119.950 0.090 0.000 2.361 150 F HA 0.669 5.195 4.527 -0.002 0.000 0.364 150 F C 0.808 176.686 175.800 0.130 0.000 1.117 150 F CA -0.425 57.639 58.000 0.107 0.000 1.071 150 F CB 1.663 40.693 39.000 0.050 0.000 1.188 150 F HN 0.450 nan 8.300 nan 0.000 0.464 151 G N 0.617 109.587 108.800 0.284 0.000 2.687 151 G HA2 0.530 4.488 3.960 -0.003 0.000 0.291 151 G HA3 0.530 4.488 3.960 -0.003 0.000 0.291 151 G C -0.396 174.624 174.900 0.199 0.000 1.420 151 G CA -0.512 44.717 45.100 0.216 0.000 0.796 151 G HN 0.716 nan 8.290 nan 0.000 0.485 152 G N -1.612 107.274 108.800 0.143 0.000 4.658 152 G HA2 0.582 4.540 3.960 -0.003 0.000 0.279 152 G HA3 0.582 4.540 3.960 -0.003 0.000 0.279 152 G C 0.907 175.845 174.900 0.063 0.000 0.997 152 G CA 1.728 46.889 45.100 0.101 0.000 0.765 152 G HN 2.149 nan 8.290 nan 0.000 0.442 153 A N -0.254 122.607 122.820 0.068 0.000 1.691 153 A HA -0.251 4.067 4.320 -0.003 0.000 0.227 153 A C 2.447 180.061 177.584 0.050 0.000 0.423 153 A CA 2.317 54.385 52.037 0.051 0.000 1.102 153 A CB -1.683 17.332 19.000 0.025 0.000 1.455 153 A HN 1.685 nan 8.150 nan 0.000 0.714 154 G N -0.636 108.195 108.800 0.051 0.000 2.559 154 G HA2 0.157 4.115 3.960 -0.003 0.000 0.216 154 G HA3 0.157 4.115 3.960 -0.003 0.000 0.216 154 G C 1.214 176.165 174.900 0.084 0.000 1.126 154 G CA 2.148 47.281 45.100 0.054 0.000 0.778 154 G HN 1.790 nan 8.290 nan 0.000 0.543 155 V N -2.320 117.652 119.914 0.097 0.000 3.633 155 V HA 0.545 4.664 4.120 -0.003 0.000 0.283 155 V C 1.480 177.654 176.094 0.134 0.000 1.305 155 V CA -0.074 62.300 62.300 0.123 0.000 1.153 155 V CB -0.802 31.093 31.823 0.121 0.000 0.950 155 V HN 0.817 nan 8.190 nan 0.000 0.432 156 G N 1.669 110.532 108.800 0.105 0.000 2.248 156 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.263 156 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.263 156 G C 0.739 175.711 174.900 0.120 0.000 1.082 156 G CA 0.670 45.827 45.100 0.096 0.000 0.863 156 G HN 0.668 nan 8.290 nan 0.000 0.495 157 K N -0.342 120.125 120.400 0.111 0.000 2.097 157 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 157 K C 2.667 179.331 176.600 0.107 0.000 1.049 157 K CA 2.211 58.573 56.287 0.125 0.000 0.933 157 K CB -0.255 32.318 32.500 0.122 0.000 0.717 157 K HN 0.628 nan 8.250 nan 0.000 0.442 158 T N -2.004 112.592 114.554 0.070 0.000 3.014 158 T HA -0.026 4.322 4.350 -0.003 0.000 0.263 158 T C 1.917 176.633 174.700 0.027 0.000 1.078 158 T CA 0.720 62.835 62.100 0.024 0.000 1.135 158 T CB -0.147 68.718 68.868 -0.005 0.000 0.895 158 T HN 0.041 nan 8.240 nan 0.000 0.480 159 V N 1.090 121.048 119.914 0.073 0.000 2.407 159 V HA 0.008 4.126 4.120 -0.003 0.000 0.248 159 V C 2.422 178.615 176.094 0.164 0.000 1.055 159 V CA 1.375 63.751 62.300 0.126 0.000 1.049 159 V CB -0.561 31.353 31.823 0.151 0.000 0.662 159 V HN 0.576 nan 8.190 nan 0.000 0.455 160 L N -0.653 120.683 121.223 0.187 0.000 1.994 160 L HA -0.192 4.147 4.340 -0.003 0.000 0.208 160 L C 2.392 179.311 176.870 0.082 0.000 1.071 160 L CA 2.446 57.394 54.840 0.180 0.000 0.745 160 L CB -0.342 41.847 42.059 0.218 0.000 0.892 160 L HN 0.299 nan 8.230 nan 0.000 0.431 161 I N -0.168 120.438 120.570 0.061 0.000 2.145 161 I HA -0.426 3.742 4.170 -0.003 0.000 0.244 161 I C 2.630 178.657 176.117 -0.151 0.000 1.075 161 I CA 1.716 62.963 61.300 -0.089 0.000 1.332 161 I CB -0.312 37.507 38.000 -0.302 0.000 1.033 161 I HN 0.427 nan 8.210 nan 0.000 0.410 162 Q N -0.079 119.654 119.800 -0.111 0.000 2.079 162 Q HA -0.254 4.085 4.340 -0.003 0.000 0.200 162 Q C 2.147 178.109 176.000 -0.063 0.000 0.974 162 Q CA 1.500 57.249 55.803 -0.089 0.000 0.840 162 Q CB -0.104 28.604 28.738 -0.049 0.000 0.898 162 Q HN 0.346 nan 8.270 nan 0.000 0.430 163 E N 0.582 120.705 120.200 -0.129 0.000 2.077 163 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 163 E C 1.633 178.140 176.600 -0.156 0.000 0.989 163 E CA 0.799 57.027 56.400 -0.287 0.000 0.800 163 E CB -0.150 28.966 29.700 -0.974 0.000 0.746 163 E HN 0.125 nan 8.360 nan 0.000 0.452 164 L N 0.622 121.806 121.223 -0.065 0.000 1.990 164 L HA -0.178 4.160 4.340 -0.003 0.000 0.213 164 L C 2.358 179.319 176.870 0.152 0.000 1.072 164 L CA 1.681 56.575 54.840 0.091 0.000 0.755 164 L CB -0.945 41.295 42.059 0.301 0.000 0.889 164 L HN 0.316 nan 8.230 nan 0.000 0.432 165 I N -0.757 119.915 120.570 0.170 0.000 2.179 165 I HA -0.347 3.822 4.170 -0.003 0.000 0.242 165 I C 2.429 178.593 176.117 0.078 0.000 1.088 165 I CA 1.597 62.991 61.300 0.158 0.000 1.357 165 I CB -0.504 37.543 38.000 0.079 0.000 1.051 165 I HN 0.494 nan 8.210 nan 0.000 0.409 166 N N 1.531 120.256 118.700 0.042 0.000 2.043 166 N HA -0.232 4.506 4.740 -0.003 0.000 0.193 166 N C 1.539 177.090 175.510 0.069 0.000 1.037 166 N CA 1.952 55.023 53.050 0.034 0.000 0.851 166 N CB -0.173 38.336 38.487 0.038 0.000 1.027 166 N HN 0.302 nan 8.380 nan 0.000 0.422 167 N N 0.351 119.124 118.700 0.121 0.000 2.309 167 N HA -0.060 4.678 4.740 -0.003 0.000 0.182 167 N C 1.745 177.406 175.510 0.252 0.000 1.018 167 N CA 0.427 53.620 53.050 0.238 0.000 0.876 167 N CB -0.284 38.366 38.487 0.273 0.000 0.972 167 N HN 0.113 nan 8.380 nan 0.000 0.434 168 V N 0.966 120.974 119.914 0.157 0.000 2.407 168 V HA -0.053 4.065 4.120 -0.003 0.000 0.245 168 V C 2.258 178.421 176.094 0.115 0.000 1.041 168 V CA 1.450 63.822 62.300 0.120 0.000 1.040 168 V CB -0.734 31.085 31.823 -0.007 0.000 0.671 168 V HN 0.251 nan 8.190 nan 0.000 0.455 169 A N -0.486 122.370 122.820 0.061 0.000 1.851 169 A HA -0.344 3.974 4.320 -0.003 0.000 0.216 169 A C 2.107 179.697 177.584 0.009 0.000 1.195 169 A CA 2.463 54.509 52.037 0.016 0.000 0.622 169 A CB -0.720 18.274 19.000 -0.010 0.000 0.831 169 A HN 0.549 nan 8.150 nan 0.000 0.444 170 Q N -0.792 119.007 119.800 -0.002 0.000 1.914 170 Q HA -0.234 4.105 4.340 -0.003 0.000 0.222 170 Q C 1.766 177.707 176.000 -0.099 0.000 1.031 170 Q CA 2.469 58.233 55.803 -0.065 0.000 0.886 170 Q CB -0.181 28.511 28.738 -0.075 0.000 0.982 170 Q HN 0.651 nan 8.270 nan 0.000 0.417 171 E N -1.332 118.809 120.200 -0.097 0.000 2.474 171 E HA 0.061 4.409 4.350 -0.003 0.000 0.195 171 E C -0.042 176.366 176.600 -0.320 0.000 1.039 171 E CA 0.088 56.311 56.400 -0.295 0.000 0.881 171 E CB 0.424 29.702 29.700 -0.703 0.000 0.970 171 E HN 0.408 nan 8.360 nan 0.000 0.486 172 H N -1.693 117.344 119.070 -0.054 0.000 3.779 172 H HA 0.494 5.049 4.556 -0.003 0.000 0.320 172 H C 0.962 176.264 175.328 -0.044 0.000 1.666 172 H CA -0.193 55.836 56.048 -0.031 0.000 1.439 172 H CB 0.424 30.186 29.762 0.000 0.000 1.281 172 H HN -0.034 nan 8.280 nan 0.000 0.809 173 G N -0.943 107.927 108.800 0.117 0.000 4.110 173 G HA2 0.355 4.314 3.960 -0.003 0.000 0.292 173 G HA3 0.355 4.314 3.960 -0.003 0.000 0.292 173 G C 0.028 174.922 174.900 -0.011 0.000 1.020 173 G CA 0.119 45.233 45.100 0.024 0.000 0.808 173 G HN 0.684 nan 8.290 nan 0.000 0.474 174 G N 0.579 109.383 108.800 0.006 0.000 2.353 174 G HA2 0.540 4.499 3.960 -0.003 0.000 0.284 174 G HA3 0.540 4.499 3.960 -0.003 0.000 0.284 174 G C 0.206 175.056 174.900 -0.084 0.000 1.172 174 G CA -0.396 44.676 45.100 -0.046 0.000 0.854 174 G HN 0.251 nan 8.290 nan 0.000 0.485 175 L N 1.039 122.152 121.223 -0.183 0.000 2.543 175 L HA 0.553 4.891 4.340 -0.003 0.000 0.231 175 L C 0.661 177.498 176.870 -0.055 0.000 1.194 175 L CA -0.520 54.197 54.840 -0.205 0.000 0.823 175 L CB 0.990 42.721 42.059 -0.546 0.000 1.374 175 L HN 0.434 nan 8.230 nan 0.000 0.507 176 S N -0.818 114.897 115.700 0.026 0.000 2.595 176 S HA 0.656 5.124 4.470 -0.003 0.000 0.281 176 S C -0.976 173.742 174.600 0.196 0.000 1.117 176 S CA -0.617 57.677 58.200 0.156 0.000 0.873 176 S CB 2.433 65.818 63.200 0.308 0.000 1.108 176 S HN 0.218 nan 8.310 nan 0.000 0.477 177 V N 2.236 122.284 119.914 0.223 0.000 2.540 177 V HA 0.534 4.652 4.120 -0.003 0.000 0.302 177 V C -1.265 174.995 176.094 0.276 0.000 1.035 177 V CA -0.662 61.761 62.300 0.206 0.000 0.873 177 V CB 1.491 33.380 31.823 0.110 0.000 0.992 177 V HN 0.851 nan 8.190 nan 0.000 0.428 178 F N 4.006 124.011 119.950 0.092 0.000 2.411 178 F HA 0.764 5.289 4.527 -0.003 0.000 0.352 178 F C 0.309 176.035 175.800 -0.123 0.000 1.123 178 F CA -0.491 57.527 58.000 0.030 0.000 1.044 178 F CB 1.191 40.152 39.000 -0.064 0.000 1.135 178 F HN 0.546 nan 8.300 nan 0.000 0.461 179 A N 4.873 127.327 122.820 -0.610 0.000 2.277 179 A HA 0.613 4.931 4.320 -0.003 0.000 0.318 179 A C 0.015 177.255 177.584 -0.574 0.000 1.339 179 A CA -0.359 51.409 52.037 -0.449 0.000 0.875 179 A CB 0.094 18.916 19.000 -0.296 0.000 1.158 179 A HN 1.007 nan 8.150 nan 0.000 0.514 180 G N 1.233 109.815 108.800 -0.364 0.000 2.338 180 G HA2 0.496 4.454 3.960 -0.003 0.000 0.295 180 G HA3 0.496 4.454 3.960 -0.003 0.000 0.295 180 G C -0.602 174.363 174.900 0.109 0.000 1.132 180 G CA -0.118 45.011 45.100 0.049 0.000 0.922 180 G HN 0.726 nan 8.290 nan 0.000 0.427 181 V N 2.804 122.781 119.914 0.106 0.000 2.376 181 V HA 0.618 4.736 4.120 -0.003 0.000 0.287 181 V C 1.097 177.285 176.094 0.157 0.000 1.015 181 V CA 0.370 62.740 62.300 0.117 0.000 0.834 181 V CB 0.792 32.663 31.823 0.081 0.000 1.001 181 V HN 1.420 nan 8.190 nan 0.000 0.428 182 G N 3.949 112.845 108.800 0.160 0.000 2.168 182 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.263 182 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.263 182 G C 0.195 175.190 174.900 0.157 0.000 0.977 182 G CA 0.753 45.937 45.100 0.140 0.000 0.659 182 G HN 0.640 nan 8.290 nan 0.000 0.533 183 E N -0.187 120.124 120.200 0.186 0.000 2.790 183 E HA 0.654 5.002 4.350 -0.003 0.000 0.256 183 E C 1.088 177.770 176.600 0.136 0.000 1.246 183 E CA -0.958 55.545 56.400 0.172 0.000 1.041 183 E CB 0.273 30.091 29.700 0.198 0.000 1.272 183 E HN 0.354 nan 8.360 nan 0.000 0.603 184 R N 0.112 120.675 120.500 0.104 0.000 2.401 184 R HA 0.105 4.443 4.340 -0.003 0.000 0.299 184 R C 0.871 177.196 176.300 0.041 0.000 1.064 184 R CA 0.232 56.370 56.100 0.063 0.000 1.000 184 R CB 0.254 30.578 30.300 0.040 0.000 0.973 184 R HN 0.510 nan 8.270 nan 0.000 0.438 185 T N 2.353 116.910 114.554 0.005 0.000 2.833 185 T HA -0.176 4.172 4.350 -0.003 0.000 0.269 185 T C 1.770 176.413 174.700 -0.096 0.000 1.054 185 T CA 1.283 63.341 62.100 -0.069 0.000 1.135 185 T CB -0.132 68.695 68.868 -0.067 0.000 0.869 185 T HN 0.556 nan 8.240 nan 0.000 0.466 186 R N 1.309 121.781 120.500 -0.048 0.000 2.081 186 R HA -0.126 4.212 4.340 -0.003 0.000 0.235 186 R C 2.343 178.625 176.300 -0.030 0.000 1.131 186 R CA 1.864 57.939 56.100 -0.041 0.000 0.960 186 R CB -0.223 30.063 30.300 -0.023 0.000 0.856 186 R HN 0.518 nan 8.270 nan 0.000 0.436 187 E N -0.682 119.515 120.200 -0.005 0.000 2.150 187 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 187 E C 1.753 178.368 176.600 0.026 0.000 0.985 187 E CA 1.253 57.668 56.400 0.024 0.000 0.814 187 E CB -0.219 29.516 29.700 0.058 0.000 0.752 187 E HN 0.552 nan 8.360 nan 0.000 0.466 188 G N 0.957 109.739 108.800 -0.030 0.000 2.404 188 G HA2 -0.346 3.613 3.960 -0.003 0.000 0.214 188 G HA3 -0.346 3.613 3.960 -0.003 0.000 0.214 188 G C 1.454 176.240 174.900 -0.190 0.000 1.189 188 G CA 0.842 45.853 45.100 -0.149 0.000 0.789 188 G HN 0.396 nan 8.290 nan 0.000 0.533 189 N N 0.967 119.549 118.700 -0.196 0.000 2.061 189 N HA -0.154 4.584 4.740 -0.003 0.000 0.193 189 N C 1.705 177.316 175.510 0.168 0.000 1.030 189 N CA 2.019 55.054 53.050 -0.025 0.000 0.856 189 N CB -0.295 38.164 38.487 -0.046 0.000 1.023 189 N HN 0.157 nan 8.380 nan 0.000 0.424 190 D N -0.138 120.307 120.400 0.075 0.000 2.106 190 D HA -0.165 4.473 4.640 -0.003 0.000 0.191 190 D C 1.944 178.300 176.300 0.092 0.000 0.997 190 D CA 0.937 54.985 54.000 0.081 0.000 0.834 190 D CB -0.600 40.214 40.800 0.024 0.000 0.956 190 D HN 0.324 nan 8.370 nan 0.000 0.448 191 L N -0.184 121.064 121.223 0.041 0.000 2.017 191 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 191 L C 2.268 179.131 176.870 -0.012 0.000 1.073 191 L CA 1.562 56.383 54.840 -0.032 0.000 0.745 191 L CB -0.868 41.099 42.059 -0.153 0.000 0.894 191 L HN 0.099 nan 8.230 nan 0.000 0.432 192 Y N -0.252 120.010 120.300 -0.063 0.000 2.102 192 Y HA -0.393 4.155 4.550 -0.003 0.000 0.280 192 Y C 2.534 178.350 175.900 -0.140 0.000 1.178 192 Y CA 2.474 60.515 58.100 -0.098 0.000 1.146 192 Y CB -0.343 38.041 38.460 -0.127 0.000 0.968 192 Y HN 0.428 nan 8.280 nan 0.000 0.504 193 H N -1.017 118.076 119.070 0.038 0.000 2.395 193 H HA -0.061 4.493 4.556 -0.003 0.000 0.299 193 H C 2.104 177.390 175.328 -0.070 0.000 1.070 193 H CA 1.331 57.358 56.048 -0.035 0.000 1.356 193 H CB -0.163 29.635 29.762 0.061 0.000 1.401 193 H HN 0.357 nan 8.280 nan 0.000 0.524 194 E N 0.689 120.935 120.200 0.077 0.000 2.136 194 E HA -0.222 4.126 4.350 -0.003 0.000 0.202 194 E C 1.647 178.235 176.600 -0.020 0.000 1.019 194 E CA 2.141 58.564 56.400 0.037 0.000 0.819 194 E CB -0.004 29.699 29.700 0.005 0.000 0.739 194 E HN 0.620 nan 8.360 nan 0.000 0.458 195 M N -1.121 118.408 119.600 -0.118 0.000 2.405 195 M HA 0.278 4.756 4.480 -0.003 0.000 0.292 195 M C 1.156 177.315 176.300 -0.234 0.000 1.111 195 M CA 0.120 55.329 55.300 -0.152 0.000 0.979 195 M CB 0.613 33.112 32.600 -0.167 0.000 1.426 195 M HN -0.108 nan 8.290 nan 0.000 0.509 196 K N 1.271 121.483 120.400 -0.313 0.000 2.284 196 K HA 0.033 4.351 4.320 -0.003 0.000 0.198 196 K C 0.295 176.782 176.600 -0.187 0.000 1.048 196 K CA 1.599 57.661 56.287 -0.374 0.000 0.987 196 K CB 0.036 32.158 32.500 -0.630 0.000 0.800 196 K HN 0.436 nan 8.250 nan 0.000 0.486 197 D N -0.134 120.198 120.400 -0.112 0.000 2.479 197 D HA 0.003 4.641 4.640 -0.003 0.000 0.218 197 D C 0.856 177.114 176.300 -0.069 0.000 1.177 197 D CA 0.038 53.996 54.000 -0.068 0.000 0.830 197 D CB 0.770 41.554 40.800 -0.026 0.000 1.014 197 D HN 0.207 nan 8.370 nan 0.000 0.503 198 S N -0.786 114.875 115.700 -0.066 0.000 2.540 198 S HA 0.398 4.866 4.470 -0.003 0.000 0.218 198 S C 1.916 176.478 174.600 -0.063 0.000 0.977 198 S CA 0.269 58.437 58.200 -0.053 0.000 0.918 198 S CB -0.160 63.033 63.200 -0.012 0.000 0.806 198 S HN 0.511 nan 8.310 nan 0.000 0.496 199 G N 0.691 109.441 108.800 -0.084 0.000 2.234 199 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.260 199 G HA3 -0.316 3.642 3.960 -0.003 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 -0.081 0.000 0.625 199 G HN 0.676 nan 8.290 nan 0.000 0.532 200 V N 0.661 120.527 119.914 -0.080 0.000 2.759 200 V HA -0.073 4.045 4.120 -0.003 0.000 0.256 200 V C 2.563 178.611 176.094 -0.078 0.000 1.080 200 V CA 2.012 64.271 62.300 -0.068 0.000 1.101 200 V CB -0.219 31.566 31.823 -0.063 0.000 0.698 200 V HN 0.560 nan 8.190 nan 0.000 0.477 201 I N 1.149 121.648 120.570 -0.118 0.000 2.530 201 I HA -0.225 3.943 4.170 -0.003 0.000 0.257 201 I C 2.504 178.584 176.117 -0.062 0.000 1.179 201 I CA 1.900 63.126 61.300 -0.124 0.000 1.440 201 I CB -0.183 37.670 38.000 -0.246 0.000 1.087 201 I HN 0.445 nan 8.210 nan 0.000 0.440 202 S N -0.622 115.043 115.700 -0.058 0.000 2.447 202 S HA -0.053 4.415 4.470 -0.003 0.000 0.233 202 S C 1.714 176.300 174.600 -0.023 0.000 1.006 202 S CA 0.552 58.732 58.200 -0.034 0.000 0.957 202 S CB -0.352 62.825 63.200 -0.039 0.000 0.773 202 S HN 0.347 nan 8.310 nan 0.000 0.507 203 K N 1.690 122.072 120.400 -0.029 0.000 2.387 203 K HA 0.277 4.595 4.320 -0.003 0.000 0.198 203 K C -0.296 176.298 176.600 -0.010 0.000 1.022 203 K CA 0.221 56.485 56.287 -0.038 0.000 1.128 203 K CB 0.469 32.946 32.500 -0.040 0.000 0.853 203 K HN 0.411 nan 8.250 nan 0.000 0.523 204 T N 0.530 115.101 114.554 0.029 0.000 2.893 204 T HA 0.310 4.658 4.350 -0.003 0.000 0.293 204 T C -0.440 174.346 174.700 0.144 0.000 1.027 204 T CA -0.832 61.321 62.100 0.089 0.000 0.988 204 T CB 2.060 70.977 68.868 0.082 0.000 1.043 204 T HN 0.013 nan 8.240 nan 0.000 0.461 205 S N 2.557 118.381 115.700 0.207 0.000 2.472 205 S HA 0.769 5.237 4.470 -0.003 0.000 0.303 205 S C -0.428 174.334 174.600 0.269 0.000 1.099 205 S CA -1.065 57.307 58.200 0.286 0.000 1.077 205 S CB 0.904 64.308 63.200 0.340 0.000 1.031 205 S HN 0.638 nan 8.310 nan 0.000 0.487 206 M N 2.456 122.231 119.600 0.293 0.000 2.436 206 M HA 0.596 5.074 4.480 -0.003 0.000 0.331 206 M C -1.303 175.105 176.300 0.179 0.000 1.135 206 M CA -0.931 54.485 55.300 0.193 0.000 0.987 206 M CB 2.074 34.800 32.600 0.210 0.000 1.687 206 M HN 0.438 nan 8.290 nan 0.000 0.445 207 V N 2.558 122.433 119.914 -0.064 0.000 2.577 207 V HA 0.544 4.663 4.120 -0.003 0.000 0.303 207 V C -1.333 174.612 176.094 -0.248 0.000 1.042 207 V CA -0.582 61.712 62.300 -0.011 0.000 0.872 207 V CB 1.877 33.698 31.823 -0.004 0.000 0.998 207 V HN 0.624 nan 8.190 nan 0.000 0.423 208 F N 2.254 122.304 119.950 0.167 0.000 2.493 208 F HA 0.741 5.266 4.527 -0.003 0.000 0.329 208 F C 0.990 176.851 175.800 0.102 0.000 1.126 208 F CA -0.173 57.910 58.000 0.140 0.000 0.937 208 F CB 2.309 41.380 39.000 0.118 0.000 1.146 208 F HN 0.586 nan 8.300 nan 0.000 0.442 209 G N 0.613 109.587 108.800 0.290 0.000 2.728 209 G HA2 0.300 4.259 3.960 -0.003 0.000 0.223 209 G HA3 0.300 4.259 3.960 -0.003 0.000 0.223 209 G C -0.363 174.654 174.900 0.196 0.000 1.379 209 G CA 0.058 45.274 45.100 0.193 0.000 0.870 209 G HN 0.431 nan 8.290 nan 0.000 0.591 210 Q N -0.953 118.971 119.800 0.206 0.000 3.236 210 Q HA -0.163 4.175 4.340 -0.003 0.000 0.025 210 Q C 1.118 177.187 176.000 0.116 0.000 1.711 210 Q CA 0.934 56.843 55.803 0.178 0.000 0.240 210 Q CB -1.194 27.645 28.738 0.169 0.000 0.585 210 Q HN 0.850 nan 8.270 nan 0.000 0.322 211 M N 0.188 119.849 119.600 0.102 0.000 2.706 211 M HA -0.078 4.400 4.480 -0.003 0.000 0.251 211 M C 1.210 177.546 176.300 0.060 0.000 1.070 211 M CA 2.117 57.465 55.300 0.080 0.000 1.073 211 M CB -0.379 32.270 32.600 0.083 0.000 1.449 211 M HN 0.592 nan 8.290 nan 0.000 0.531 212 N N 0.631 119.364 118.700 0.055 0.000 2.424 212 N HA -0.041 4.697 4.740 -0.003 0.000 0.178 212 N C 0.138 175.673 175.510 0.042 0.000 1.060 212 N CA 0.336 53.410 53.050 0.041 0.000 0.901 212 N CB 0.031 38.536 38.487 0.030 0.000 0.979 212 N HN 0.421 nan 8.380 nan 0.000 0.451 213 E N 1.915 122.147 120.200 0.054 0.000 2.373 213 E HA 0.350 4.698 4.350 -0.003 0.000 0.263 213 E C -2.296 174.332 176.600 0.046 0.000 1.073 213 E CA -2.018 54.414 56.400 0.054 0.000 0.894 213 E CB 0.858 30.601 29.700 0.072 0.000 1.008 213 E HN 0.123 nan 8.360 nan 0.000 0.420 214 P HA 0.024 nan 4.420 nan 0.000 0.271 214 P C -2.203 175.118 177.300 0.035 0.000 1.244 214 P CA -0.776 62.344 63.100 0.034 0.000 0.793 214 P CB 0.118 31.840 31.700 0.035 0.000 0.984 215 P HA -0.093 nan 4.420 nan 0.000 0.217 215 P C 1.553 178.869 177.300 0.026 0.000 1.151 215 P CA 1.635 64.744 63.100 0.015 0.000 0.828 215 P CB -0.501 31.198 31.700 -0.001 0.000 0.788 216 G N 0.335 109.157 108.800 0.037 0.000 2.442 216 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.219 216 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.219 216 G C 1.650 176.587 174.900 0.062 0.000 1.141 216 G CA 1.076 46.209 45.100 0.054 0.000 0.763 216 G HN 0.354 nan 8.290 nan 0.000 0.554 217 A N 0.716 123.572 122.820 0.059 0.000 1.872 217 A HA 0.086 4.404 4.320 -0.003 0.000 0.214 217 A C 2.425 180.053 177.584 0.073 0.000 1.187 217 A CA 1.443 53.520 52.037 0.066 0.000 0.614 217 A CB -0.385 18.656 19.000 0.069 0.000 0.826 217 A HN 0.322 nan 8.150 nan 0.000 0.442 218 R N -1.058 119.484 120.500 0.070 0.000 2.117 218 R HA -0.157 4.181 4.340 -0.003 0.000 0.243 218 R C 2.058 178.422 176.300 0.106 0.000 1.143 218 R CA 1.530 57.679 56.100 0.081 0.000 0.968 218 R CB -0.557 29.778 30.300 0.058 0.000 0.863 218 R HN 0.484 nan 8.270 nan 0.000 0.444 219 L N 0.701 121.971 121.223 0.079 0.000 2.093 219 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 219 L C 1.901 178.879 176.870 0.181 0.000 1.085 219 L CA 1.787 56.688 54.840 0.102 0.000 0.755 219 L CB -0.093 41.982 42.059 0.026 0.000 0.904 219 L HN -0.041 nan 8.230 nan 0.000 0.435 220 R N -1.156 119.403 120.500 0.098 0.000 2.189 220 R HA 0.125 4.463 4.340 -0.003 0.000 0.203 220 R C 2.223 178.515 176.300 -0.013 0.000 1.012 220 R CA 0.969 57.086 56.100 0.029 0.000 1.015 220 R CB -1.306 29.001 30.300 0.013 0.000 0.938 220 R HN 0.327 nan 8.270 nan 0.000 0.472 221 V N 1.642 121.571 119.914 0.024 0.000 2.277 221 V HA -0.341 3.777 4.120 -0.003 0.000 0.253 221 V C 2.137 178.192 176.094 -0.066 0.000 1.067 221 V CA 2.406 64.706 62.300 0.000 0.000 1.047 221 V CB -0.607 31.241 31.823 0.042 0.000 0.649 221 V HN 0.351 nan 8.190 nan 0.000 0.447 222 A N -0.630 122.135 122.820 -0.091 0.000 1.877 222 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 222 A C 2.076 179.534 177.584 -0.209 0.000 1.186 222 A CA 2.033 53.951 52.037 -0.197 0.000 0.620 222 A CB -0.758 18.035 19.000 -0.345 0.000 0.822 222 A HN 0.508 nan 8.150 nan 0.000 0.443 223 L N 0.208 121.308 121.223 -0.206 0.000 2.137 223 L HA -0.187 4.151 4.340 -0.003 0.000 0.213 223 L C 2.662 179.411 176.870 -0.203 0.000 1.085 223 L CA 2.346 57.046 54.840 -0.233 0.000 0.760 223 L CB -1.563 40.306 42.059 -0.317 0.000 0.893 223 L HN 0.428 nan 8.230 nan 0.000 0.434 224 T N -1.070 113.384 114.554 -0.166 0.000 2.668 224 T HA -0.114 4.234 4.350 -0.003 0.000 0.262 224 T C 1.857 176.466 174.700 -0.152 0.000 1.045 224 T CA 1.322 63.332 62.100 -0.150 0.000 1.152 224 T CB -0.822 67.979 68.868 -0.112 0.000 0.864 224 T HN 0.490 nan 8.240 nan 0.000 0.419 225 G N 1.780 110.499 108.800 -0.135 0.000 2.513 225 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 225 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 225 G C 1.524 176.351 174.900 -0.121 0.000 1.160 225 G CA 0.706 45.736 45.100 -0.118 0.000 0.767 225 G HN 0.411 nan 8.290 nan 0.000 0.571 226 L N 0.303 121.434 121.223 -0.152 0.000 2.012 226 L HA -0.121 4.218 4.340 -0.003 0.000 0.210 226 L C 3.009 179.799 176.870 -0.133 0.000 1.073 226 L CA 2.304 57.054 54.840 -0.150 0.000 0.748 226 L CB -0.813 41.138 42.059 -0.180 0.000 0.891 226 L HN 0.249 nan 8.230 nan 0.000 0.431 227 T N 0.140 114.607 114.554 -0.146 0.000 2.684 227 T HA -0.251 4.097 4.350 -0.003 0.000 0.267 227 T C 1.950 176.552 174.700 -0.163 0.000 1.036 227 T CA 1.867 63.881 62.100 -0.144 0.000 1.148 227 T CB -0.147 68.641 68.868 -0.133 0.000 0.863 227 T HN 0.305 nan 8.240 nan 0.000 0.436 228 M N 0.859 120.361 119.600 -0.164 0.000 2.080 228 M HA -0.083 4.395 4.480 -0.003 0.000 0.260 228 M C 2.836 179.073 176.300 -0.105 0.000 1.068 228 M CA 1.741 56.933 55.300 -0.180 0.000 1.109 228 M CB -0.671 31.840 32.600 -0.149 0.000 1.342 228 M HN 0.289 nan 8.290 nan 0.000 0.405 229 A N 0.316 123.123 122.820 -0.021 0.000 1.969 229 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 229 A C 1.898 179.495 177.584 0.021 0.000 1.169 229 A CA 1.459 53.539 52.037 0.072 0.000 0.635 229 A CB -0.670 18.343 19.000 0.022 0.000 0.810 229 A HN 0.556 nan 8.150 nan 0.000 0.445 230 E N -1.756 118.403 120.200 -0.068 0.000 2.268 230 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 230 E C 1.610 178.125 176.600 -0.142 0.000 0.995 230 E CA 1.081 57.421 56.400 -0.099 0.000 0.836 230 E CB -0.234 29.391 29.700 -0.125 0.000 0.763 230 E HN 0.859 nan 8.360 nan 0.000 0.491 231 Y N 0.425 120.513 120.300 -0.353 0.000 2.109 231 Y HA -0.215 4.333 4.550 -0.003 0.000 0.285 231 Y C 1.743 177.447 175.900 -0.326 0.000 1.131 231 Y CA 1.618 59.433 58.100 -0.474 0.000 1.121 231 Y CB -0.393 37.638 38.460 -0.715 0.000 0.987 231 Y HN -0.072 nan 8.280 nan 0.000 0.495 232 F N 0.361 120.384 119.950 0.121 0.000 2.408 232 F HA -0.155 4.371 4.527 -0.003 0.000 0.300 232 F C 2.615 178.373 175.800 -0.070 0.000 1.090 232 F CA 1.287 59.311 58.000 0.040 0.000 1.427 232 F CB -0.242 38.818 39.000 0.100 0.000 1.070 232 F HN 0.064 nan 8.300 nan 0.000 0.549 233 R N 0.426 120.955 120.500 0.049 0.000 2.066 233 R HA -0.082 4.256 4.340 -0.003 0.000 0.224 233 R C 1.499 177.751 176.300 -0.079 0.000 1.122 233 R CA 1.661 57.755 56.100 -0.011 0.000 0.974 233 R CB -0.137 30.146 30.300 -0.029 0.000 0.871 233 R HN 0.073 nan 8.270 nan 0.000 0.435 234 D N 0.059 120.369 120.400 -0.150 0.000 2.202 234 D HA -0.017 4.621 4.640 -0.003 0.000 0.214 234 D C 0.553 176.720 176.300 -0.221 0.000 0.967 234 D CA 0.738 54.640 54.000 -0.164 0.000 0.871 234 D CB -0.126 40.576 40.800 -0.164 0.000 1.020 234 D HN -0.062 nan 8.370 nan 0.000 0.474 235 R N 0.818 121.072 120.500 -0.409 0.000 2.637 235 R HA 0.080 4.418 4.340 -0.003 0.000 0.269 235 R C 0.838 176.938 176.300 -0.334 0.000 1.089 235 R CA 0.118 55.921 56.100 -0.494 0.000 1.177 235 R CB 0.151 29.773 30.300 -1.129 0.000 1.091 235 R HN 0.004 nan 8.270 nan 0.000 0.540 236 E N 0.307 120.398 120.200 -0.182 0.000 3.904 236 E HA -0.254 4.094 4.350 -0.003 0.000 0.316 236 E C 0.264 176.866 176.600 0.004 0.000 0.643 236 E CA 1.259 57.646 56.400 -0.022 0.000 1.129 236 E CB -1.451 28.329 29.700 0.133 0.000 1.635 236 E HN 1.019 nan 8.360 nan 0.000 0.424 237 G N 2.672 111.451 108.800 -0.035 0.000 2.385 237 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.284 237 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.284 237 G C 0.267 175.174 174.900 0.011 0.000 0.899 237 G CA 1.766 46.856 45.100 -0.018 0.000 1.204 237 G HN 0.596 nan 8.290 nan 0.000 0.486 238 Q N -0.920 118.902 119.800 0.036 0.000 2.576 238 Q HA 0.590 4.928 4.340 -0.003 0.000 0.249 238 Q C -1.096 174.917 176.000 0.021 0.000 1.041 238 Q CA -1.023 54.800 55.803 0.033 0.000 0.928 238 Q CB 1.497 30.255 28.738 0.033 0.000 1.302 238 Q HN 0.079 nan 8.270 nan 0.000 0.504 239 D N 1.447 121.852 120.400 0.008 0.000 2.499 239 D HA 0.312 4.950 4.640 -0.003 0.000 0.225 239 D C -0.494 175.781 176.300 -0.042 0.000 1.124 239 D CA -0.179 53.807 54.000 -0.024 0.000 0.938 239 D CB 1.128 41.901 40.800 -0.046 0.000 1.014 239 D HN 0.284 nan 8.370 nan 0.000 0.517 240 V N 2.030 121.933 119.914 -0.017 0.000 2.953 240 V HA 0.091 4.209 4.120 -0.003 0.000 0.304 240 V C 1.341 177.398 176.094 -0.061 0.000 1.073 240 V CA -0.544 61.751 62.300 -0.008 0.000 1.064 240 V CB 1.487 33.354 31.823 0.074 0.000 1.047 240 V HN 0.278 nan 8.190 nan 0.000 0.478 241 L N 1.990 123.175 121.223 -0.065 0.000 2.140 241 L HA 0.443 4.781 4.340 -0.003 0.000 0.201 241 L C 0.382 177.092 176.870 -0.266 0.000 1.191 241 L CA 0.949 55.675 54.840 -0.190 0.000 0.825 241 L CB -0.547 41.409 42.059 -0.171 0.000 0.970 241 L HN 0.644 nan 8.230 nan 0.000 0.477 242 L N -0.330 120.775 121.223 -0.196 0.000 2.443 242 L HA -0.206 4.133 4.340 -0.003 0.000 0.645 242 L C -1.540 175.112 176.870 -0.363 0.000 1.007 242 L CA 0.194 54.927 54.840 -0.180 0.000 1.350 242 L CB -1.081 40.878 42.059 -0.165 0.000 2.011 242 L HN 0.048 nan 8.230 nan 0.000 0.954 243 F N 5.772 125.621 119.950 -0.168 0.000 2.420 243 F HA 0.672 5.197 4.527 -0.003 0.000 0.342 243 F C 0.839 176.338 175.800 -0.502 0.000 1.113 243 F CA -0.557 57.286 58.000 -0.261 0.000 1.059 243 F CB 1.194 40.101 39.000 -0.155 0.000 1.128 243 F HN 0.180 nan 8.300 nan 0.000 0.475 244 I N 3.022 123.443 120.570 -0.250 0.000 2.354 244 I HA 0.182 4.350 4.170 -0.003 0.000 0.286 244 I C -0.558 175.422 176.117 -0.228 0.000 1.007 244 I CA -0.509 60.602 61.300 -0.316 0.000 1.167 244 I CB 0.959 38.812 38.000 -0.245 0.000 1.320 244 I HN 0.478 nan 8.210 nan 0.000 0.458 245 D N 6.693 126.911 120.400 -0.304 0.000 2.277 245 D HA 0.077 4.715 4.640 -0.003 0.000 0.249 245 D C 0.052 176.403 176.300 0.084 0.000 1.134 245 D CA 0.040 54.031 54.000 -0.014 0.000 0.863 245 D CB 0.680 41.609 40.800 0.215 0.000 1.143 245 D HN 0.411 nan 8.370 nan 0.000 0.458 246 N N 3.407 122.194 118.700 0.145 0.000 2.586 246 N HA -0.236 4.502 4.740 -0.003 0.000 0.282 246 N C 0.977 176.603 175.510 0.193 0.000 1.171 246 N CA 0.154 53.335 53.050 0.219 0.000 0.733 246 N CB -0.826 37.839 38.487 0.296 0.000 0.910 246 N HN 0.650 nan 8.380 nan 0.000 0.548 247 I N 0.618 121.279 120.570 0.153 0.000 2.700 247 I HA -0.227 3.941 4.170 -0.003 0.000 0.261 247 I C 1.842 178.134 176.117 0.292 0.000 1.219 247 I CA 0.869 62.259 61.300 0.150 0.000 1.463 247 I CB -0.090 37.941 38.000 0.051 0.000 1.092 247 I HN 0.497 nan 8.210 nan 0.000 0.452 248 F N 1.346 121.398 119.950 0.170 0.000 2.206 248 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 248 F C 2.279 178.179 175.800 0.167 0.000 1.090 248 F CA 1.005 59.102 58.000 0.162 0.000 1.323 248 F CB -0.201 38.896 39.000 0.162 0.000 1.028 248 F HN -0.145 nan 8.300 nan 0.000 0.492 249 R N 0.123 120.629 120.500 0.010 0.000 2.159 249 R HA -0.181 4.158 4.340 -0.003 0.000 0.237 249 R C 1.970 178.222 176.300 -0.079 0.000 1.131 249 R CA 1.737 57.783 56.100 -0.089 0.000 0.982 249 R CB -1.308 29.059 30.300 0.112 0.000 0.868 249 R HN 0.563 nan 8.270 nan 0.000 0.453 250 F N 0.128 120.014 119.950 -0.106 0.000 2.163 250 F HA -0.144 4.381 4.527 -0.003 0.000 0.297 250 F C 2.210 177.949 175.800 -0.103 0.000 1.094 250 F CA 1.835 59.785 58.000 -0.082 0.000 1.290 250 F CB -0.852 38.111 39.000 -0.062 0.000 1.017 250 F HN 0.079 nan 8.300 nan 0.000 0.483 251 T N -1.281 112.982 114.554 -0.484 0.000 2.985 251 T HA -0.166 4.182 4.350 -0.003 0.000 0.266 251 T C 1.923 176.405 174.700 -0.363 0.000 1.076 251 T CA 1.330 63.084 62.100 -0.578 0.000 1.135 251 T CB -0.615 68.105 68.868 -0.247 0.000 0.890 251 T HN 0.632 nan 8.240 nan 0.000 0.480 252 Q N 0.119 119.690 119.800 -0.382 0.000 2.187 252 Q HA 0.105 4.443 4.340 -0.003 0.000 0.199 252 Q C 2.462 178.342 176.000 -0.201 0.000 0.957 252 Q CA 1.053 56.687 55.803 -0.282 0.000 0.857 252 Q CB -0.432 28.021 28.738 -0.474 0.000 0.929 252 Q HN 0.700 nan 8.270 nan 0.000 0.453 253 A N 0.588 123.282 122.820 -0.210 0.000 1.933 253 A HA -0.089 4.229 4.320 -0.003 0.000 0.218 253 A C 2.228 179.716 177.584 -0.161 0.000 1.175 253 A CA 1.488 53.441 52.037 -0.141 0.000 0.628 253 A CB -1.179 17.765 19.000 -0.094 0.000 0.814 253 A HN 0.579 nan 8.150 nan 0.000 0.444 254 G N -0.549 108.087 108.800 -0.274 0.000 2.476 254 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.218 254 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.218 254 G C 1.842 176.678 174.900 -0.107 0.000 1.164 254 G CA 1.384 46.347 45.100 -0.227 0.000 0.768 254 G HN 0.487 nan 8.290 nan 0.000 0.560 255 S N 0.523 116.173 115.700 -0.083 0.000 2.368 255 S HA -0.074 4.394 4.470 -0.003 0.000 0.225 255 S C 2.204 176.765 174.600 -0.065 0.000 1.030 255 S CA 1.436 59.605 58.200 -0.053 0.000 0.999 255 S CB -0.221 62.923 63.200 -0.092 0.000 0.844 255 S HN 0.611 nan 8.310 nan 0.000 0.459 256 E N 0.723 120.880 120.200 -0.072 0.000 2.031 256 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 256 E C 2.176 178.757 176.600 -0.031 0.000 0.994 256 E CA 1.375 57.745 56.400 -0.050 0.000 0.800 256 E CB -0.417 29.256 29.700 -0.044 0.000 0.752 256 E HN 0.274 nan 8.360 nan 0.000 0.447 257 V N 1.329 121.227 119.914 -0.027 0.000 2.332 257 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 257 V C 2.537 178.630 176.094 -0.002 0.000 1.055 257 V CA 1.992 64.289 62.300 -0.006 0.000 1.038 257 V CB -0.551 31.274 31.823 0.003 0.000 0.651 257 V HN 0.271 nan 8.190 nan 0.000 0.450 258 S N -0.385 115.309 115.700 -0.010 0.000 2.356 258 S HA -0.195 4.274 4.470 -0.003 0.000 0.223 258 S C 2.163 176.761 174.600 -0.004 0.000 1.032 258 S CA 1.652 59.851 58.200 -0.002 0.000 1.005 258 S CB -0.358 62.841 63.200 -0.002 0.000 0.867 258 S HN 0.626 nan 8.310 nan 0.000 0.449 259 A N 1.612 124.424 122.820 -0.014 0.000 1.865 259 A HA -0.026 4.293 4.320 -0.003 0.000 0.217 259 A C 2.221 179.801 177.584 -0.007 0.000 1.191 259 A CA 1.680 53.708 52.037 -0.015 0.000 0.623 259 A CB -1.043 17.941 19.000 -0.027 0.000 0.826 259 A HN 0.576 nan 8.150 nan 0.000 0.444 260 L N -0.765 120.455 121.223 -0.005 0.000 2.081 260 L HA -0.199 4.139 4.340 -0.003 0.000 0.212 260 L C 2.030 178.904 176.870 0.008 0.000 1.080 260 L CA 1.115 55.956 54.840 0.002 0.000 0.754 260 L CB -0.454 41.608 42.059 0.006 0.000 0.893 260 L HN 0.376 nan 8.230 nan 0.000 0.433 261 L N -0.233 120.996 121.223 0.010 0.000 2.627 261 L HA 0.136 4.474 4.340 -0.003 0.000 0.233 261 L C 1.150 178.025 176.870 0.009 0.000 1.144 261 L CA 0.198 55.046 54.840 0.013 0.000 0.892 261 L CB -0.742 41.328 42.059 0.017 0.000 1.039 261 L HN 0.405 nan 8.230 nan 0.000 0.442 262 G N 1.351 110.154 108.800 0.005 0.000 2.359 262 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.298 262 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.298 262 G C 0.311 175.213 174.900 0.004 0.000 1.030 262 G CA 0.053 45.155 45.100 0.003 0.000 1.149 262 G HN 0.367 nan 8.290 nan 0.000 0.512 263 R N -0.539 119.963 120.500 0.004 0.000 2.602 263 R HA 0.675 5.014 4.340 -0.003 0.000 0.237 263 R C 1.955 178.258 176.300 0.005 0.000 1.219 263 R CA -0.391 55.713 56.100 0.006 0.000 1.121 263 R CB 0.246 30.552 30.300 0.009 0.000 1.408 263 R HN 0.316 nan 8.270 nan 0.000 0.559 264 M N 0.757 120.363 119.600 0.009 0.000 5.170 264 M HA -0.248 4.230 4.480 -0.003 0.000 0.314 264 M C -1.353 174.952 176.300 0.007 0.000 0.934 264 M CA 2.220 57.526 55.300 0.010 0.000 1.011 264 M CB -0.884 31.726 32.600 0.017 0.000 1.252 264 M HN 0.454 nan 8.290 nan 0.000 0.787 265 P HA 0.296 nan 4.420 nan 0.000 0.309 265 P C -1.337 175.979 177.300 0.027 0.000 1.302 265 P CA -0.624 62.486 63.100 0.017 0.000 0.835 265 P CB 1.112 32.814 31.700 0.003 0.000 1.324 266 S N -0.894 114.837 115.700 0.052 0.000 2.572 266 S HA 0.175 4.644 4.470 -0.003 0.000 0.267 266 S C 1.322 175.951 174.600 0.048 0.000 1.361 266 S CA 0.189 58.427 58.200 0.064 0.000 1.009 266 S CB -0.351 62.917 63.200 0.113 0.000 0.888 266 S HN 0.525 nan 8.310 nan 0.000 0.553 267 A N 2.674 125.521 122.820 0.045 0.000 2.239 267 A HA 0.128 4.446 4.320 -0.003 0.000 0.209 267 A C 1.583 179.189 177.584 0.035 0.000 1.171 267 A CA 0.973 53.029 52.037 0.032 0.000 0.768 267 A CB -0.486 18.530 19.000 0.028 0.000 0.790 267 A HN 1.147 nan 8.150 nan 0.000 0.478 268 V N -1.717 118.237 119.914 0.066 0.000 3.319 268 V HA 0.473 4.591 4.120 -0.003 0.000 0.317 268 V C 1.206 177.288 176.094 -0.019 0.000 1.411 268 V CA 1.215 63.559 62.300 0.074 0.000 1.112 268 V CB -0.349 31.579 31.823 0.176 0.000 1.031 268 V HN 1.109 nan 8.190 nan 0.000 0.448 269 G N -0.306 108.464 108.800 -0.049 0.000 2.279 269 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.223 269 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.223 269 G C 0.047 174.835 174.900 -0.186 0.000 1.015 269 G CA 0.197 45.198 45.100 -0.165 0.000 0.621 269 G HN 0.500 nan 8.290 nan 0.000 0.506 270 Y N 1.826 122.121 120.300 -0.009 0.000 2.296 270 Y HA 0.476 5.024 4.550 -0.003 0.000 0.343 270 Y C 1.419 177.304 175.900 -0.026 0.000 1.292 270 Y CA 0.152 58.238 58.100 -0.023 0.000 1.490 270 Y CB 0.271 38.721 38.460 -0.017 0.000 1.359 270 Y HN 0.373 nan 8.280 nan 0.000 0.599 271 Q N 2.000 121.896 119.800 0.160 0.000 2.432 271 Q HA 0.055 4.393 4.340 -0.003 0.000 0.264 271 Q C -1.785 174.256 176.000 0.069 0.000 1.035 271 Q CA -0.966 54.880 55.803 0.072 0.000 0.908 271 Q CB -0.283 28.477 28.738 0.037 0.000 1.280 271 Q HN 0.325 nan 8.270 nan 0.000 0.455 272 P HA -0.135 nan 4.420 nan 0.000 0.220 272 P C 0.361 177.681 177.300 0.033 0.000 1.148 272 P CA 1.305 64.427 63.100 0.037 0.000 0.803 272 P CB 0.169 31.884 31.700 0.026 0.000 0.782 273 T N -4.607 109.965 114.554 0.031 0.000 3.214 273 T HA 0.207 4.555 4.350 -0.003 0.000 0.264 273 T C 1.246 175.959 174.700 0.022 0.000 1.012 273 T CA -0.405 61.713 62.100 0.030 0.000 0.901 273 T CB -0.817 68.072 68.868 0.035 0.000 1.070 273 T HN -0.171 nan 8.240 nan 0.000 0.561 274 L N 2.318 123.549 121.223 0.013 0.000 1.987 274 L HA -0.157 4.181 4.340 -0.003 0.000 0.230 274 L C 2.745 179.621 176.870 0.010 0.000 1.089 274 L CA 2.708 57.537 54.840 -0.018 0.000 0.802 274 L CB -1.146 40.882 42.059 -0.051 0.000 0.905 274 L HN 0.392 nan 8.230 nan 0.000 0.441 275 A N -2.305 120.531 122.820 0.028 0.000 1.902 275 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 275 A C 2.266 179.906 177.584 0.093 0.000 1.181 275 A CA 2.372 54.450 52.037 0.069 0.000 0.623 275 A CB -1.267 17.767 19.000 0.056 0.000 0.818 275 A HN 0.599 nan 8.150 nan 0.000 0.443 276 T N 0.050 114.646 114.554 0.070 0.000 2.684 276 T HA -0.160 4.188 4.350 -0.003 0.000 0.267 276 T C 1.774 176.529 174.700 0.092 0.000 1.036 276 T CA 1.804 63.950 62.100 0.077 0.000 1.148 276 T CB -0.289 68.617 68.868 0.063 0.000 0.863 276 T HN 0.671 nan 8.240 nan 0.000 0.436 277 E N 0.301 120.555 120.200 0.089 0.000 2.106 277 E HA -0.106 4.242 4.350 -0.003 0.000 0.192 277 E C 2.128 178.853 176.600 0.209 0.000 0.984 277 E CA 0.972 57.448 56.400 0.126 0.000 0.806 277 E CB -0.206 29.531 29.700 0.062 0.000 0.750 277 E HN 0.305 nan 8.360 nan 0.000 0.458 278 M N 0.667 120.379 119.600 0.186 0.000 2.086 278 M HA -0.038 4.440 4.480 -0.003 0.000 0.261 278 M C 2.116 178.404 176.300 -0.020 0.000 1.067 278 M CA 2.009 57.414 55.300 0.175 0.000 1.116 278 M CB -0.670 32.024 32.600 0.156 0.000 1.348 278 M HN 0.071 nan 8.290 nan 0.000 0.407 279 G N -0.844 108.003 108.800 0.079 0.000 2.432 279 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.219 279 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.219 279 G C 1.485 176.402 174.900 0.029 0.000 1.135 279 G CA 0.809 45.970 45.100 0.102 0.000 0.767 279 G HN 0.622 nan 8.290 nan 0.000 0.550 280 Q N -0.933 118.891 119.800 0.041 0.000 2.172 280 Q HA 0.040 4.378 4.340 -0.003 0.000 0.200 280 Q C 2.391 178.371 176.000 -0.033 0.000 0.964 280 Q CA 0.776 56.596 55.803 0.027 0.000 0.855 280 Q CB -0.111 28.663 28.738 0.059 0.000 0.918 280 Q HN 0.474 nan 8.270 nan 0.000 0.444 281 L N 0.304 121.481 121.223 -0.077 0.000 2.034 281 L HA -0.134 4.204 4.340 -0.003 0.000 0.203 281 L C 2.088 178.822 176.870 -0.226 0.000 1.074 281 L CA 1.712 56.432 54.840 -0.200 0.000 0.748 281 L CB -0.579 41.247 42.059 -0.388 0.000 0.905 281 L HN 0.049 nan 8.230 nan 0.000 0.439 282 Q N 0.133 119.758 119.800 -0.293 0.000 2.112 282 Q HA -0.219 4.119 4.340 -0.003 0.000 0.206 282 Q C 2.064 177.981 176.000 -0.138 0.000 0.987 282 Q CA 1.623 57.236 55.803 -0.316 0.000 0.858 282 Q CB -0.456 27.832 28.738 -0.749 0.000 0.905 282 Q HN 0.608 nan 8.270 nan 0.000 0.420 283 E N 0.359 120.518 120.200 -0.068 0.000 2.338 283 E HA -0.109 4.240 4.350 -0.003 0.000 0.197 283 E C 1.806 178.390 176.600 -0.026 0.000 1.007 283 E CA 0.497 56.898 56.400 0.001 0.000 0.849 283 E CB -0.013 29.709 29.700 0.037 0.000 0.774 283 E HN 0.313 nan 8.360 nan 0.000 0.506 284 R N -0.113 120.349 120.500 -0.062 0.000 2.210 284 R HA 0.170 4.508 4.340 -0.003 0.000 0.203 284 R C 0.801 177.053 176.300 -0.080 0.000 1.010 284 R CA 0.068 56.128 56.100 -0.067 0.000 1.008 284 R CB 0.234 30.485 30.300 -0.083 0.000 0.923 284 R HN 0.044 nan 8.270 nan 0.000 0.469 285 I N 1.762 122.273 120.570 -0.098 0.000 2.372 285 I HA 0.017 4.186 4.170 -0.003 0.000 0.298 285 I C 0.176 176.248 176.117 -0.076 0.000 1.137 285 I CA 0.390 61.628 61.300 -0.104 0.000 1.314 285 I CB 0.655 38.573 38.000 -0.137 0.000 1.444 285 I HN -0.027 nan 8.210 nan 0.000 0.541 286 T N 2.958 117.472 114.554 -0.067 0.000 2.802 286 T HA 0.240 4.588 4.350 -0.003 0.000 0.311 286 T C -0.901 173.766 174.700 -0.055 0.000 1.405 286 T CA -0.611 61.456 62.100 -0.054 0.000 1.016 286 T CB 1.866 70.710 68.868 -0.040 0.000 1.352 286 T HN 0.277 nan 8.240 nan 0.000 0.498 287 S N 2.311 117.979 115.700 -0.052 0.000 2.409 287 S HA 0.468 4.936 4.470 -0.003 0.000 0.308 287 S C 0.428 174.995 174.600 -0.055 0.000 1.080 287 S CA -0.216 57.954 58.200 -0.050 0.000 1.081 287 S CB -0.192 62.980 63.200 -0.046 0.000 1.009 287 S HN 0.806 nan 8.310 nan 0.000 0.502 288 T N 3.563 118.086 114.554 -0.053 0.000 2.793 288 T HA 0.311 4.659 4.350 -0.003 0.000 0.299 288 T C 1.356 176.024 174.700 -0.054 0.000 1.038 288 T CA -0.183 61.883 62.100 -0.057 0.000 0.948 288 T CB 0.488 69.325 68.868 -0.052 0.000 1.231 288 T HN 0.710 nan 8.240 nan 0.000 0.538 289 K N -0.246 120.122 120.400 -0.054 0.000 2.167 289 K HA 0.094 4.412 4.320 -0.003 0.000 0.203 289 K C 2.176 178.753 176.600 -0.037 0.000 1.052 289 K CA 1.001 57.260 56.287 -0.048 0.000 0.956 289 K CB 0.051 32.522 32.500 -0.048 0.000 0.735 289 K HN 0.410 nan 8.250 nan 0.000 0.451 290 K N 0.181 120.558 120.400 -0.039 0.000 2.439 290 K HA 0.033 4.351 4.320 -0.003 0.000 0.197 290 K C 0.470 177.052 176.600 -0.030 0.000 1.041 290 K CA 0.411 56.677 56.287 -0.035 0.000 0.970 290 K CB 0.073 32.546 32.500 -0.044 0.000 0.773 290 K HN 0.269 nan 8.250 nan 0.000 0.479 291 G N 0.536 109.316 108.800 -0.033 0.000 2.797 291 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.686 291 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.686 291 G C -0.054 174.830 174.900 -0.027 0.000 1.452 291 G CA -0.009 45.074 45.100 -0.029 0.000 0.986 291 G HN 0.240 nan 8.290 nan 0.000 0.595 292 S N 0.275 115.955 115.700 -0.032 0.000 7.065 292 S HA 0.139 4.608 4.470 -0.003 0.000 0.081 292 S C 0.362 174.931 174.600 -0.050 0.000 1.518 292 S CA 0.361 58.541 58.200 -0.032 0.000 0.926 292 S CB -0.812 62.375 63.200 -0.021 0.000 1.180 292 S HN 1.532 nan 8.310 nan 0.000 0.546 293 I N 3.261 123.797 120.570 -0.057 0.000 2.742 293 I HA 0.203 4.371 4.170 -0.003 0.000 0.287 293 I C -0.543 175.509 176.117 -0.109 0.000 1.186 293 I CA 0.694 61.946 61.300 -0.080 0.000 1.417 293 I CB 0.373 38.323 38.000 -0.083 0.000 1.377 293 I HN 0.365 nan 8.210 nan 0.000 0.556 294 T N 4.508 118.977 114.554 -0.142 0.000 2.833 294 T HA 0.187 4.535 4.350 -0.003 0.000 0.297 294 T C -0.070 174.470 174.700 -0.267 0.000 1.015 294 T CA -0.512 61.482 62.100 -0.176 0.000 0.963 294 T CB 1.323 70.106 68.868 -0.142 0.000 0.955 294 T HN 0.579 nan 8.240 nan 0.000 0.449 295 S N 2.918 118.456 115.700 -0.271 0.000 2.452 295 S HA 0.521 4.989 4.470 -0.003 0.000 0.284 295 S C -0.151 174.226 174.600 -0.372 0.000 1.171 295 S CA -0.711 57.292 58.200 -0.327 0.000 1.064 295 S CB -0.220 62.826 63.200 -0.256 0.000 0.967 295 S HN 0.470 nan 8.310 nan 0.000 0.484 296 I N 5.008 125.296 120.570 -0.471 0.000 2.304 296 I HA 0.325 4.493 4.170 -0.003 0.000 0.291 296 I C 0.186 176.196 176.117 -0.178 0.000 1.018 296 I CA 0.269 61.370 61.300 -0.332 0.000 1.260 296 I CB 1.393 39.245 38.000 -0.246 0.000 1.390 296 I HN 0.584 nan 8.210 nan 0.000 0.475 297 Q N 4.906 124.606 119.800 -0.166 0.000 2.341 297 Q HA 0.722 5.060 4.340 -0.003 0.000 0.268 297 Q C -0.448 175.480 176.000 -0.119 0.000 1.013 297 Q CA -0.785 54.942 55.803 -0.126 0.000 0.798 297 Q CB 2.008 30.668 28.738 -0.130 0.000 1.253 297 Q HN 0.769 nan 8.270 nan 0.000 0.457 298 A N 4.340 127.136 122.820 -0.041 0.000 2.404 298 A HA 0.434 4.752 4.320 -0.003 0.000 0.273 298 A C -0.335 177.258 177.584 0.014 0.000 1.144 298 A CA -0.122 51.903 52.037 -0.019 0.000 0.806 298 A CB -0.047 19.006 19.000 0.088 0.000 1.080 298 A HN 0.759 nan 8.150 nan 0.000 0.509 299 I N 3.229 123.761 120.570 -0.064 0.000 2.411 299 I HA 0.237 4.405 4.170 -0.003 0.000 0.284 299 I C 0.140 176.441 176.117 0.306 0.000 1.012 299 I CA -0.261 61.108 61.300 0.115 0.000 1.119 299 I CB 1.191 39.245 38.000 0.091 0.000 1.261 299 I HN 0.896 nan 8.210 nan 0.000 0.448 300 Y N 7.168 127.597 120.300 0.215 0.000 2.333 300 Y HA 0.191 4.739 4.550 -0.003 0.000 0.287 300 Y C 1.197 177.172 175.900 0.127 0.000 1.149 300 Y CA 0.927 59.157 58.100 0.217 0.000 1.193 300 Y CB 0.406 38.973 38.460 0.178 0.000 1.175 300 Y HN 0.251 nan 8.280 nan 0.000 0.518 301 V N 3.235 122.930 119.914 -0.364 0.000 4.156 301 V HA -0.223 3.896 4.120 -0.003 0.000 0.472 301 V C -2.108 173.451 176.094 -0.891 0.000 0.683 301 V CA 0.072 61.788 62.300 -0.974 0.000 1.888 301 V CB -0.386 30.728 31.823 -1.182 0.000 2.269 301 V HN 0.422 nan 8.190 nan 0.000 0.499 302 P HA -0.126 nan 4.420 nan 0.000 0.216 302 P C 1.714 178.830 177.300 -0.306 0.000 1.153 302 P CA 2.660 65.576 63.100 -0.307 0.000 0.858 302 P CB 0.002 31.748 31.700 0.077 0.000 0.789 303 A N -0.629 122.020 122.820 -0.285 0.000 2.024 303 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 303 A C 1.163 178.558 177.584 -0.315 0.000 1.164 303 A CA 1.935 53.835 52.037 -0.229 0.000 0.643 303 A CB -1.417 17.478 19.000 -0.176 0.000 0.806 303 A HN 0.148 nan 8.150 nan 0.000 0.451 304 D N -2.129 117.959 120.400 -0.521 0.000 2.946 304 D HA -0.142 4.496 4.640 -0.003 0.000 0.202 304 D C -0.249 175.645 176.300 -0.677 0.000 1.068 304 D CA 1.620 55.236 54.000 -0.640 0.000 1.011 304 D CB -1.168 39.433 40.800 -0.332 0.000 1.105 304 D HN 0.613 nan 8.370 nan 0.000 0.425 305 D N -0.381 119.708 120.400 -0.518 0.000 2.339 305 D HA 0.116 4.754 4.640 -0.003 0.000 0.241 305 D C 0.297 176.356 176.300 -0.401 0.000 1.183 305 D CA -0.190 53.600 54.000 -0.350 0.000 0.859 305 D CB 0.116 40.812 40.800 -0.173 0.000 1.067 305 D HN 0.093 nan 8.370 nan 0.000 0.484 306 Y N 2.015 122.289 120.300 -0.044 0.000 2.470 306 Y HA 0.123 4.671 4.550 -0.004 0.000 0.284 306 Y C 2.129 178.016 175.900 -0.023 0.000 1.188 306 Y CA 0.006 58.086 58.100 -0.032 0.000 1.269 306 Y CB 0.455 38.998 38.460 0.139 0.000 1.094 306 Y HN 0.356 nan 8.280 nan 0.000 0.518 307 T N -0.762 113.835 114.554 0.073 0.000 3.060 307 T HA -0.036 4.312 4.350 -0.003 0.000 0.249 307 T C 0.433 175.139 174.700 0.011 0.000 1.079 307 T CA -0.034 62.098 62.100 0.053 0.000 1.013 307 T CB -0.286 68.607 68.868 0.041 0.000 0.975 307 T HN 0.279 nan 8.240 nan 0.000 0.518 308 D N 1.442 121.834 120.400 -0.013 0.000 2.449 308 D HA 0.010 4.648 4.640 -0.003 0.000 0.236 308 D C -1.645 174.621 176.300 -0.056 0.000 1.149 308 D CA -1.487 52.514 54.000 0.001 0.000 0.878 308 D CB 1.717 42.530 40.800 0.020 0.000 1.198 308 D HN 0.063 nan 8.370 nan 0.000 0.446 309 P HA -0.143 nan 4.420 nan 0.000 0.215 309 P C 0.936 178.037 177.300 -0.331 0.000 1.153 309 P CA 1.837 64.813 63.100 -0.207 0.000 0.853 309 P CB 0.062 31.610 31.700 -0.253 0.000 0.788 310 A N 0.027 122.545 122.820 -0.503 0.000 1.851 310 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 310 A C -0.019 177.515 177.584 -0.084 0.000 1.195 310 A CA 2.322 54.172 52.037 -0.311 0.000 0.622 310 A CB -2.348 16.651 19.000 -0.002 0.000 0.831 310 A HN 0.214 nan 8.150 nan 0.000 0.444 311 P HA -0.042 nan 4.420 nan 0.000 0.217 311 P C 1.737 178.652 177.300 -0.642 0.000 1.151 311 P CA 1.770 64.641 63.100 -0.381 0.000 0.828 311 P CB -0.168 31.362 31.700 -0.283 0.000 0.788 312 A N -0.460 122.164 122.820 -0.326 0.000 1.873 312 A HA -0.243 4.076 4.320 -0.003 0.000 0.218 312 A C 2.256 179.803 177.584 -0.061 0.000 1.193 312 A CA 2.849 54.794 52.037 -0.152 0.000 0.629 312 A CB -2.009 16.958 19.000 -0.054 0.000 0.826 312 A HN 0.179 nan 8.150 nan 0.000 0.447 313 T N -0.287 114.232 114.554 -0.058 0.000 2.708 313 T HA -0.117 4.231 4.350 -0.003 0.000 0.266 313 T C 2.009 176.806 174.700 0.161 0.000 1.037 313 T CA 1.921 64.046 62.100 0.041 0.000 1.146 313 T CB -0.663 68.217 68.868 0.020 0.000 0.865 313 T HN 0.585 nan 8.240 nan 0.000 0.435 314 T N 1.780 116.393 114.554 0.098 0.000 2.746 314 T HA -0.011 4.338 4.350 -0.003 0.000 0.267 314 T C 1.650 176.552 174.700 0.337 0.000 1.039 314 T CA 1.037 63.255 62.100 0.197 0.000 1.142 314 T CB -0.621 68.317 68.868 0.117 0.000 0.866 314 T HN 0.432 nan 8.240 nan 0.000 0.444 315 F N 1.420 121.448 119.950 0.130 0.000 2.216 315 F HA -0.103 4.422 4.527 -0.003 0.000 0.300 315 F C 2.868 178.697 175.800 0.049 0.000 1.085 315 F CA 0.231 58.284 58.000 0.089 0.000 1.326 315 F CB -0.338 38.701 39.000 0.065 0.000 1.027 315 F HN 0.165 nan 8.300 nan 0.000 0.497 316 A N -0.546 122.398 122.820 0.207 0.000 2.093 316 A HA -0.239 4.079 4.320 -0.003 0.000 0.222 316 A C 1.639 179.132 177.584 -0.151 0.000 1.162 316 A CA 1.709 53.736 52.037 -0.017 0.000 0.655 316 A CB -0.912 18.010 19.000 -0.130 0.000 0.805 316 A HN 0.484 nan 8.150 nan 0.000 0.461 317 H N -2.140 116.980 119.070 0.082 0.000 2.654 317 H HA 0.204 4.758 4.556 -0.003 0.000 0.264 317 H C -0.169 175.168 175.328 0.015 0.000 0.954 317 H CA -0.269 55.801 56.048 0.036 0.000 1.199 317 H CB 0.073 29.848 29.762 0.022 0.000 1.446 317 H HN 0.273 nan 8.280 nan 0.000 0.516 318 L N 1.941 123.251 121.223 0.144 0.000 2.483 318 L HA -0.050 4.288 4.340 -0.003 0.000 0.276 318 L C 1.117 177.986 176.870 -0.001 0.000 1.213 318 L CA 0.749 55.620 54.840 0.052 0.000 0.843 318 L CB 0.495 42.583 42.059 0.048 0.000 1.107 318 L HN 0.141 nan 8.230 nan 0.000 0.487 319 D N 1.116 121.493 120.400 -0.038 0.000 2.500 319 D HA 0.441 5.079 4.640 -0.003 0.000 0.217 319 D C -0.193 176.081 176.300 -0.043 0.000 1.159 319 D CA 0.391 54.366 54.000 -0.040 0.000 0.828 319 D CB 1.137 41.909 40.800 -0.048 0.000 1.039 319 D HN 0.520 nan 8.370 nan 0.000 0.512 320 A N 0.373 123.157 122.820 -0.061 0.000 2.590 320 A HA 0.531 4.849 4.320 -0.003 0.000 0.296 320 A C -0.859 176.701 177.584 -0.040 0.000 1.050 320 A CA -0.665 51.352 52.037 -0.033 0.000 0.697 320 A CB 1.071 20.063 19.000 -0.014 0.000 1.277 320 A HN -0.054 nan 8.150 nan 0.000 0.411 321 T N -0.736 113.835 114.554 0.028 0.000 2.861 321 T HA 0.770 5.118 4.350 -0.003 0.000 0.287 321 T C -0.448 174.343 174.700 0.152 0.000 1.003 321 T CA -0.490 61.673 62.100 0.106 0.000 0.977 321 T CB 1.624 70.627 68.868 0.226 0.000 0.996 321 T HN 0.739 nan 8.240 nan 0.000 0.448 322 T N 3.439 118.099 114.554 0.176 0.000 2.771 322 T HA 0.477 4.825 4.350 -0.003 0.000 0.281 322 T C -0.404 174.447 174.700 0.250 0.000 0.982 322 T CA -0.723 61.501 62.100 0.206 0.000 0.978 322 T CB 0.438 69.449 68.868 0.239 0.000 0.930 322 T HN 0.694 nan 8.240 nan 0.000 0.447 323 N N 2.682 121.506 118.700 0.208 0.000 2.564 323 N HA 0.364 5.102 4.740 -0.003 0.000 0.248 323 N C -1.129 174.479 175.510 0.163 0.000 0.986 323 N CA -0.706 52.474 53.050 0.216 0.000 0.921 323 N CB 0.614 39.179 38.487 0.129 0.000 1.136 323 N HN 0.266 nan 8.380 nan 0.000 0.509 324 L N 2.118 123.451 121.223 0.183 0.000 2.418 324 L HA 0.153 4.491 4.340 -0.003 0.000 0.274 324 L C 0.358 177.306 176.870 0.129 0.000 1.135 324 L CA 0.572 55.502 54.840 0.150 0.000 0.870 324 L CB 0.048 42.203 42.059 0.160 0.000 1.154 324 L HN 0.440 nan 8.230 nan 0.000 0.462 325 E N 3.737 123.994 120.200 0.095 0.000 2.129 325 E HA 0.183 4.532 4.350 -0.003 0.000 0.268 325 E C 0.825 177.460 176.600 0.060 0.000 0.900 325 E CA -0.341 56.102 56.400 0.073 0.000 0.755 325 E CB 1.399 31.129 29.700 0.050 0.000 1.117 325 E HN 0.399 nan 8.360 nan 0.000 0.410 326 R N 3.335 123.875 120.500 0.067 0.000 2.117 326 R HA -0.179 4.159 4.340 -0.003 0.000 0.243 326 R C 1.245 177.563 176.300 0.029 0.000 1.143 326 R CA 1.553 57.686 56.100 0.056 0.000 0.968 326 R CB 0.243 30.580 30.300 0.061 0.000 0.863 326 R HN 0.303 nan 8.270 nan 0.000 0.444 327 K N 0.266 120.681 120.400 0.025 0.000 2.026 327 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 327 K C 2.170 178.761 176.600 -0.014 0.000 1.048 327 K CA 1.508 57.802 56.287 0.010 0.000 0.929 327 K CB -0.180 32.331 32.500 0.018 0.000 0.713 327 K HN 0.255 nan 8.250 nan 0.000 0.439 328 L N 0.442 121.654 121.223 -0.017 0.000 2.141 328 L HA -0.139 4.199 4.340 -0.003 0.000 0.209 328 L C 2.566 179.356 176.870 -0.134 0.000 1.094 328 L CA 0.760 55.568 54.840 -0.052 0.000 0.763 328 L CB -0.521 41.520 42.059 -0.030 0.000 0.908 328 L HN 0.194 nan 8.230 nan 0.000 0.437 329 A N 0.943 123.700 122.820 -0.105 0.000 1.855 329 A HA -0.205 4.113 4.320 -0.003 0.000 0.215 329 A C 2.047 179.495 177.584 -0.226 0.000 1.191 329 A CA 1.575 53.504 52.037 -0.180 0.000 0.613 329 A CB -0.551 18.473 19.000 0.040 0.000 0.829 329 A HN 0.586 nan 8.150 nan 0.000 0.442 330 E N -0.970 119.183 120.200 -0.079 0.000 2.505 330 E HA 0.023 4.371 4.350 -0.003 0.000 0.197 330 E C 1.349 177.901 176.600 -0.081 0.000 1.111 330 E CA 0.698 57.070 56.400 -0.047 0.000 0.887 330 E CB -0.215 29.483 29.700 -0.003 0.000 0.913 330 E HN 0.675 nan 8.360 nan 0.000 0.517 331 M N -0.499 119.018 119.600 -0.139 0.000 2.331 331 M HA 0.217 4.695 4.480 -0.003 0.000 0.266 331 M C 1.108 177.307 176.300 -0.169 0.000 1.055 331 M CA 0.941 56.170 55.300 -0.119 0.000 1.048 331 M CB 1.025 33.578 32.600 -0.079 0.000 1.460 331 M HN 0.345 nan 8.290 nan 0.000 0.519 332 G N 0.865 109.480 108.800 -0.309 0.000 2.376 332 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.208 332 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.208 332 G C 0.009 174.772 174.900 -0.228 0.000 1.032 332 G CA -0.195 44.742 45.100 -0.270 0.000 0.641 332 G HN 0.256 nan 8.290 nan 0.000 0.503 333 I N 2.279 122.773 120.570 -0.126 0.000 2.792 333 I HA 0.161 4.329 4.170 -0.003 0.000 0.284 333 I C 1.050 177.033 176.117 -0.223 0.000 1.166 333 I CA 0.383 61.633 61.300 -0.085 0.000 1.375 333 I CB -0.967 37.008 38.000 -0.042 0.000 1.421 333 I HN 0.355 nan 8.210 nan 0.000 0.544 334 Y N 5.902 126.141 120.300 -0.102 0.000 2.481 334 Y HA 0.133 4.681 4.550 -0.002 0.000 0.258 334 Y C -1.036 174.717 175.900 -0.245 0.000 1.103 334 Y CA -0.481 57.526 58.100 -0.156 0.000 1.287 334 Y CB 0.117 38.474 38.460 -0.171 0.000 1.108 334 Y HN 0.458 nan 8.280 nan 0.000 0.529 335 P HA 0.128 nan 4.420 nan 0.000 0.266 335 P C -0.468 176.842 177.300 0.017 0.000 1.586 335 P CA 0.214 63.281 63.100 -0.055 0.000 1.088 335 P CB 0.802 32.479 31.700 -0.039 0.000 1.584 336 A N 3.865 126.723 122.820 0.063 0.000 3.033 336 A HA 0.212 4.531 4.320 -0.003 0.000 0.250 336 A C 0.367 177.985 177.584 0.057 0.000 1.633 336 A CA -0.221 51.838 52.037 0.036 0.000 1.290 336 A CB -0.725 18.302 19.000 0.044 0.000 1.048 336 A HN 0.324 nan 8.150 nan 0.000 0.648 337 V N 1.504 121.450 119.914 0.054 0.000 2.432 337 V HA 0.078 4.197 4.120 -0.003 0.000 0.271 337 V C 0.267 176.385 176.094 0.039 0.000 1.046 337 V CA -0.699 61.640 62.300 0.065 0.000 0.945 337 V CB 1.222 33.085 31.823 0.067 0.000 0.992 337 V HN 0.645 nan 8.190 nan 0.000 0.471 338 D N 8.165 128.593 120.400 0.047 0.000 2.363 338 D HA 0.102 4.740 4.640 -0.003 0.000 0.263 338 D C -1.439 174.868 176.300 0.012 0.000 1.258 338 D CA -1.775 52.241 54.000 0.027 0.000 0.907 338 D CB 1.764 42.582 40.800 0.031 0.000 1.107 338 D HN 0.239 nan 8.370 nan 0.000 0.495 339 P HA -0.112 nan 4.420 nan 0.000 0.218 339 P C 1.322 178.604 177.300 -0.030 0.000 1.149 339 P CA 0.349 63.428 63.100 -0.036 0.000 0.817 339 P CB 0.399 32.064 31.700 -0.059 0.000 0.785 340 L N -0.965 120.248 121.223 -0.016 0.000 2.202 340 L HA 0.176 4.514 4.340 -0.003 0.000 0.205 340 L C 2.420 179.283 176.870 -0.013 0.000 1.083 340 L CA 1.315 56.146 54.840 -0.014 0.000 0.790 340 L CB -1.925 40.132 42.059 -0.004 0.000 0.942 340 L HN -0.108 nan 8.230 nan 0.000 0.452 341 A N -1.422 121.393 122.820 -0.008 0.000 1.930 341 A HA 0.015 4.334 4.320 -0.003 0.000 0.215 341 A C 1.453 179.030 177.584 -0.013 0.000 1.176 341 A CA 0.480 52.505 52.037 -0.020 0.000 0.632 341 A CB -0.509 18.480 19.000 -0.018 0.000 0.819 341 A HN 0.358 nan 8.150 nan 0.000 0.445 342 S N 0.393 116.102 115.700 0.015 0.000 2.572 342 S HA 0.454 4.922 4.470 -0.003 0.000 0.279 342 S C 0.203 174.818 174.600 0.025 0.000 1.341 342 S CA 0.366 58.590 58.200 0.041 0.000 1.043 342 S CB 0.625 63.866 63.200 0.068 0.000 0.887 342 S HN 0.756 nan 8.310 nan 0.000 0.516 343 T N -1.272 113.303 114.554 0.034 0.000 2.853 343 T HA 0.701 5.049 4.350 -0.003 0.000 0.311 343 T C -0.849 173.875 174.700 0.040 0.000 1.307 343 T CA -0.870 61.245 62.100 0.025 0.000 1.019 343 T CB 1.759 70.624 68.868 -0.005 0.000 1.264 343 T HN 0.478 nan 8.240 nan 0.000 0.497 344 S N -0.388 115.338 115.700 0.043 0.000 2.548 344 S HA 0.437 4.905 4.470 -0.003 0.000 0.276 344 S C 0.897 175.513 174.600 0.026 0.000 1.129 344 S CA -0.823 57.402 58.200 0.043 0.000 0.931 344 S CB 1.530 64.776 63.200 0.076 0.000 1.068 344 S HN 1.019 nan 8.310 nan 0.000 0.480 345 R N 3.139 123.643 120.500 0.007 0.000 2.235 345 R HA 0.153 4.491 4.340 -0.003 0.000 0.213 345 R C 1.601 177.897 176.300 -0.008 0.000 1.059 345 R CA 1.611 57.710 56.100 -0.003 0.000 0.997 345 R CB -0.864 29.427 30.300 -0.014 0.000 0.884 345 R HN 0.732 nan 8.270 nan 0.000 0.462 346 I N -1.387 119.180 120.570 -0.003 0.000 3.749 346 I HA 0.198 4.367 4.170 -0.003 0.000 0.314 346 I C 0.363 176.466 176.117 -0.024 0.000 1.278 346 I CA -0.234 61.053 61.300 -0.020 0.000 1.158 346 I CB 0.241 38.229 38.000 -0.019 0.000 1.018 346 I HN 0.016 nan 8.210 nan 0.000 0.435 347 L N 2.052 123.285 121.223 0.017 0.000 2.821 347 L HA 0.334 4.672 4.340 -0.003 0.000 0.239 347 L C 0.133 177.033 176.870 0.050 0.000 1.391 347 L CA 0.294 55.176 54.840 0.069 0.000 1.231 347 L CB -1.019 41.127 42.059 0.146 0.000 1.598 347 L HN 0.258 nan 8.230 nan 0.000 0.428 348 S N 0.470 116.110 115.700 -0.101 0.000 2.654 348 S HA 0.464 4.932 4.470 -0.003 0.000 0.283 348 S C -1.734 172.660 174.600 -0.345 0.000 1.180 348 S CA -0.967 57.056 58.200 -0.296 0.000 1.021 348 S CB 1.164 64.241 63.200 -0.204 0.000 1.018 348 S HN 0.180 nan 8.310 nan 0.000 0.532 349 P HA 0.051 nan 4.420 nan 0.000 0.223 349 P C 1.062 178.270 177.300 -0.154 0.000 1.151 349 P CA 0.660 63.591 63.100 -0.281 0.000 0.787 349 P CB -0.052 31.469 31.700 -0.299 0.000 0.788 350 A N -0.517 122.199 122.820 -0.172 0.000 1.972 350 A HA -0.107 4.211 4.320 -0.003 0.000 0.219 350 A C 2.175 179.708 177.584 -0.086 0.000 1.169 350 A CA 1.753 53.726 52.037 -0.107 0.000 0.635 350 A CB -1.424 17.515 19.000 -0.103 0.000 0.810 350 A HN 0.089 nan 8.150 nan 0.000 0.446 351 V N -0.748 119.105 119.914 -0.103 0.000 2.575 351 V HA -0.058 4.060 4.120 -0.003 0.000 0.242 351 V C 2.086 178.118 176.094 -0.104 0.000 1.045 351 V CA 1.571 63.818 62.300 -0.088 0.000 1.065 351 V CB 0.338 32.111 31.823 -0.083 0.000 0.717 351 V HN 0.580 nan 8.190 nan 0.000 0.467 352 V N -1.894 117.931 119.914 -0.149 0.000 3.427 352 V HA 0.766 4.885 4.120 -0.003 0.000 0.305 352 V C 0.677 176.729 176.094 -0.070 0.000 1.412 352 V CA 0.083 62.252 62.300 -0.219 0.000 1.086 352 V CB -0.529 30.879 31.823 -0.693 0.000 0.964 352 V HN 0.785 nan 8.190 nan 0.000 0.439 353 G N 0.684 109.470 108.800 -0.024 0.000 2.733 353 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.686 353 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.686 353 G C 0.125 175.089 174.900 0.105 0.000 1.373 353 G CA 0.113 45.235 45.100 0.037 0.000 0.838 353 G HN 0.233 nan 8.290 nan 0.000 0.588 354 E N 0.212 120.473 120.200 0.101 0.000 2.085 354 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 354 E C 2.133 178.851 176.600 0.198 0.000 0.994 354 E CA 1.687 58.181 56.400 0.157 0.000 0.801 354 E CB -0.085 29.678 29.700 0.106 0.000 0.743 354 E HN 0.770 nan 8.360 nan 0.000 0.453 355 E N 0.135 120.428 120.200 0.154 0.000 2.007 355 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 355 E C 2.202 178.910 176.600 0.180 0.000 0.999 355 E CA 1.410 57.894 56.400 0.140 0.000 0.811 355 E CB -0.277 29.490 29.700 0.112 0.000 0.762 355 E HN 0.387 nan 8.360 nan 0.000 0.450 356 H N -1.261 117.865 119.070 0.093 0.000 2.325 356 H HA -0.277 4.277 4.556 -0.003 0.000 0.293 356 H C 2.182 177.566 175.328 0.094 0.000 1.106 356 H CA 2.234 58.334 56.048 0.087 0.000 1.247 356 H CB -0.340 29.474 29.762 0.086 0.000 1.359 356 H HN 0.333 nan 8.280 nan 0.000 0.488 357 Y N 1.347 121.812 120.300 0.275 0.000 2.128 357 Y HA -0.251 4.297 4.550 -0.003 0.000 0.284 357 Y C 2.855 178.815 175.900 0.100 0.000 1.154 357 Y CA 2.080 60.281 58.100 0.168 0.000 1.149 357 Y CB -0.382 38.120 38.460 0.071 0.000 0.976 357 Y HN 0.123 nan 8.280 nan 0.000 0.505 358 R N 0.101 120.601 120.500 0.001 0.000 2.092 358 R HA -0.094 4.245 4.340 -0.003 0.000 0.231 358 R C 2.043 178.282 176.300 -0.102 0.000 1.119 358 R CA 1.513 57.548 56.100 -0.109 0.000 0.970 358 R CB -0.709 29.604 30.300 0.022 0.000 0.864 358 R HN 0.396 nan 8.270 nan 0.000 0.440 359 V N 1.289 121.178 119.914 -0.041 0.000 2.407 359 V HA -0.201 3.917 4.120 -0.003 0.000 0.248 359 V C 2.582 178.607 176.094 -0.116 0.000 1.055 359 V CA 1.864 64.136 62.300 -0.048 0.000 1.049 359 V CB -0.738 31.072 31.823 -0.021 0.000 0.662 359 V HN 0.448 nan 8.190 nan 0.000 0.455 360 A N -0.517 122.214 122.820 -0.149 0.000 1.874 360 A HA -0.104 4.214 4.320 -0.003 0.000 0.214 360 A C 2.314 179.781 177.584 -0.196 0.000 1.189 360 A CA 0.947 52.877 52.037 -0.179 0.000 0.615 360 A CB -0.407 18.547 19.000 -0.078 0.000 0.830 360 A HN 0.327 nan 8.150 nan 0.000 0.443 361 R N -0.109 120.219 120.500 -0.288 0.000 2.193 361 R HA -0.086 4.253 4.340 -0.003 0.000 0.229 361 R C 2.160 178.357 176.300 -0.173 0.000 1.110 361 R CA 1.078 57.007 56.100 -0.285 0.000 0.988 361 R CB -1.151 28.863 30.300 -0.476 0.000 0.871 361 R HN 0.554 nan 8.270 nan 0.000 0.458 362 G N -0.121 108.591 108.800 -0.147 0.000 2.404 362 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.214 362 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.214 362 G C 1.513 176.370 174.900 -0.072 0.000 1.189 362 G CA 0.533 45.583 45.100 -0.085 0.000 0.789 362 G HN 0.155 nan 8.290 nan 0.000 0.533 363 V N 0.535 120.390 119.914 -0.097 0.000 2.392 363 V HA -0.262 3.856 4.120 -0.003 0.000 0.249 363 V C 2.844 178.879 176.094 -0.097 0.000 1.059 363 V CA 2.290 64.526 62.300 -0.107 0.000 1.051 363 V CB -0.625 31.057 31.823 -0.235 0.000 0.658 363 V HN 0.388 nan 8.190 nan 0.000 0.455 364 Q N -0.564 119.171 119.800 -0.107 0.000 2.030 364 Q HA -0.274 4.064 4.340 -0.003 0.000 0.204 364 Q C 2.445 178.417 176.000 -0.046 0.000 0.986 364 Q CA 2.139 57.895 55.803 -0.078 0.000 0.843 364 Q CB -0.172 28.517 28.738 -0.082 0.000 0.904 364 Q HN 0.681 nan 8.270 nan 0.000 0.420 365 Q N -0.675 119.097 119.800 -0.047 0.000 2.084 365 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 365 Q C 2.166 178.165 176.000 -0.003 0.000 0.978 365 Q CA 1.618 57.407 55.803 -0.024 0.000 0.844 365 Q CB -0.052 28.670 28.738 -0.028 0.000 0.898 365 Q HN 0.224 nan 8.270 nan 0.000 0.426 366 V N 1.154 121.064 119.914 -0.007 0.000 2.255 366 V HA -0.288 3.830 4.120 -0.003 0.000 0.247 366 V C 2.167 178.288 176.094 0.044 0.000 1.051 366 V CA 1.764 64.073 62.300 0.014 0.000 1.018 366 V CB -0.556 31.265 31.823 -0.003 0.000 0.641 366 V HN 0.371 nan 8.190 nan 0.000 0.445 367 L N -0.830 120.403 121.223 0.018 0.000 2.141 367 L HA -0.215 4.123 4.340 -0.003 0.000 0.209 367 L C 2.611 179.543 176.870 0.103 0.000 1.094 367 L CA 1.414 56.282 54.840 0.047 0.000 0.763 367 L CB -0.561 41.493 42.059 -0.007 0.000 0.908 367 L HN 0.394 nan 8.230 nan 0.000 0.437 368 Q N -0.433 119.399 119.800 0.053 0.000 2.016 368 Q HA -0.213 4.125 4.340 -0.003 0.000 0.200 368 Q C 2.305 178.337 176.000 0.052 0.000 0.978 368 Q CA 1.239 57.067 55.803 0.043 0.000 0.833 368 Q CB -0.106 28.640 28.738 0.013 0.000 0.895 368 Q HN 0.164 nan 8.270 nan 0.000 0.427 369 R N 0.133 120.664 120.500 0.052 0.000 2.103 369 R HA -0.233 4.105 4.340 -0.003 0.000 0.242 369 R C 1.941 178.284 176.300 0.072 0.000 1.142 369 R CA 1.622 57.750 56.100 0.048 0.000 0.960 369 R CB -0.870 29.457 30.300 0.046 0.000 0.858 369 R HN 0.372 nan 8.270 nan 0.000 0.439 370 Y N 0.922 121.214 120.300 -0.013 0.000 2.165 370 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 370 Y C 1.558 177.452 175.900 -0.010 0.000 1.155 370 Y CA 2.170 60.263 58.100 -0.011 0.000 1.164 370 Y CB -0.370 38.084 38.460 -0.011 0.000 0.978 370 Y HN 0.189 nan 8.280 nan 0.000 0.513 371 N N 0.422 119.111 118.700 -0.019 0.000 2.188 371 N HA -0.147 4.591 4.740 -0.003 0.000 0.184 371 N C 1.354 176.796 175.510 -0.112 0.000 1.018 371 N CA 1.485 54.475 53.050 -0.099 0.000 0.858 371 N CB -0.474 38.011 38.487 -0.003 0.000 0.989 371 N HN 0.450 nan 8.380 nan 0.000 0.426 372 D N 0.969 121.330 120.400 -0.065 0.000 2.078 372 D HA -0.080 4.558 4.640 -0.003 0.000 0.193 372 D C 2.123 178.374 176.300 -0.082 0.000 0.990 372 D CA 0.633 54.600 54.000 -0.056 0.000 0.827 372 D CB -0.455 40.328 40.800 -0.028 0.000 0.975 372 D HN 0.203 nan 8.370 nan 0.000 0.451 373 L N 0.439 121.605 121.223 -0.094 0.000 2.127 373 L HA -0.231 4.107 4.340 -0.003 0.000 0.211 373 L C 2.573 179.344 176.870 -0.165 0.000 1.089 373 L CA 0.963 55.739 54.840 -0.107 0.000 0.757 373 L CB -0.500 41.507 42.059 -0.087 0.000 0.899 373 L HN 0.034 nan 8.230 nan 0.000 0.434 374 Q N 0.590 120.230 119.800 -0.268 0.000 2.077 374 Q HA -0.230 4.108 4.340 -0.003 0.000 0.206 374 Q C 1.758 177.666 176.000 -0.153 0.000 0.989 374 Q CA 2.070 57.703 55.803 -0.284 0.000 0.853 374 Q CB -0.090 28.438 28.738 -0.349 0.000 0.907 374 Q HN 0.484 nan 8.270 nan 0.000 0.418 375 D N -0.722 119.609 120.400 -0.115 0.000 2.224 375 D HA -0.097 4.541 4.640 -0.003 0.000 0.205 375 D C 1.648 177.912 176.300 -0.060 0.000 0.965 375 D CA 0.463 54.419 54.000 -0.074 0.000 0.852 375 D CB 0.009 40.775 40.800 -0.057 0.000 0.947 375 D HN 0.263 nan 8.370 nan 0.000 0.494 376 I N 2.193 122.724 120.570 -0.065 0.000 2.113 376 I HA -0.193 3.976 4.170 -0.003 0.000 0.238 376 I C 2.732 178.822 176.117 -0.045 0.000 1.070 376 I CA 0.748 62.020 61.300 -0.048 0.000 1.332 376 I CB -1.280 36.693 38.000 -0.045 0.000 1.044 376 I HN 0.078 nan 8.210 nan 0.000 0.402 377 I N -0.337 120.200 120.570 -0.055 0.000 2.567 377 I HA -0.159 4.010 4.170 -0.003 0.000 0.257 377 I C 2.491 178.584 176.117 -0.040 0.000 1.184 377 I CA 1.477 62.750 61.300 -0.045 0.000 1.451 377 I CB -0.630 37.340 38.000 -0.050 0.000 1.089 377 I HN 0.053 nan 8.210 nan 0.000 0.441 378 A N 2.510 125.301 122.820 -0.048 0.000 1.933 378 A HA -0.090 4.228 4.320 -0.003 0.000 0.218 378 A C 2.334 179.900 177.584 -0.028 0.000 1.175 378 A CA 2.066 54.080 52.037 -0.038 0.000 0.628 378 A CB -0.627 18.347 19.000 -0.043 0.000 0.814 378 A HN 0.793 nan 8.150 nan 0.000 0.444 379 I N -4.864 115.690 120.570 -0.028 0.000 4.154 379 I HA 0.436 4.604 4.170 -0.003 0.000 0.334 379 I C 0.387 176.493 176.117 -0.019 0.000 1.371 379 I CA 0.243 61.531 61.300 -0.022 0.000 1.110 379 I CB 0.566 38.553 38.000 -0.021 0.000 1.085 379 I HN 0.092 nan 8.210 nan 0.000 0.398 380 L N 1.262 122.472 121.223 -0.021 0.000 3.520 380 L HA 0.522 4.860 4.340 -0.003 0.000 0.323 380 L C 0.915 177.775 176.870 -0.016 0.000 1.246 380 L CA 0.113 54.943 54.840 -0.017 0.000 1.085 380 L CB 0.679 42.728 42.059 -0.017 0.000 1.477 380 L HN 0.414 nan 8.230 nan 0.000 0.624 381 G N 0.678 109.467 108.800 -0.019 0.000 2.915 381 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.337 381 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.337 381 G C 0.300 175.190 174.900 -0.017 0.000 1.477 381 G CA 0.284 45.374 45.100 -0.017 0.000 0.916 381 G HN 0.170 nan 8.290 nan 0.000 0.550 382 M N 0.011 119.602 119.600 -0.014 0.000 2.630 382 M HA 0.044 4.522 4.480 -0.003 0.000 0.254 382 M C 0.626 176.921 176.300 -0.008 0.000 1.092 382 M CA 0.445 55.739 55.300 -0.011 0.000 1.087 382 M CB -0.235 32.361 32.600 -0.007 0.000 1.453 382 M HN 0.551 nan 8.290 nan 0.000 0.509 383 D N 2.815 123.211 120.400 -0.008 0.000 2.488 383 D HA -0.036 4.602 4.640 -0.003 0.000 0.238 383 D C -0.027 176.268 176.300 -0.007 0.000 1.138 383 D CA 0.932 54.929 54.000 -0.006 0.000 0.873 383 D CB 0.368 41.164 40.800 -0.006 0.000 1.183 383 D HN 0.321 nan 8.370 nan 0.000 0.458 384 E N -0.212 119.985 120.200 -0.005 0.000 2.298 384 E HA -0.241 4.107 4.350 -0.003 0.000 0.235 384 E C -0.707 175.889 176.600 -0.006 0.000 1.167 384 E CA -0.049 56.348 56.400 -0.005 0.000 0.708 384 E CB -1.044 28.652 29.700 -0.006 0.000 1.236 384 E HN 0.119 nan 8.360 nan 0.000 0.386 385 L N 1.127 122.348 121.223 -0.004 0.000 2.324 385 L HA 0.289 4.628 4.340 -0.003 0.000 0.274 385 L C 0.105 176.976 176.870 0.001 0.000 1.012 385 L CA -0.144 54.694 54.840 -0.003 0.000 0.859 385 L CB 1.643 43.700 42.059 -0.003 0.000 1.224 385 L HN 0.187 nan 8.230 nan 0.000 0.429 386 S N 2.743 118.444 115.700 0.001 0.000 2.953 386 S HA -0.128 4.340 4.470 -0.003 0.000 0.348 386 S C 1.227 175.831 174.600 0.006 0.000 1.215 386 S CA 0.152 58.354 58.200 0.003 0.000 1.019 386 S CB 0.101 63.302 63.200 0.003 0.000 0.726 386 S HN 0.727 nan 8.310 nan 0.000 0.503 387 D N 3.209 123.612 120.400 0.006 0.000 2.228 387 D HA -0.134 4.504 4.640 -0.003 0.000 0.203 387 D C 1.644 177.950 176.300 0.010 0.000 0.988 387 D CA 1.556 55.560 54.000 0.008 0.000 0.864 387 D CB 0.045 40.849 40.800 0.006 0.000 0.928 387 D HN 0.800 nan 8.370 nan 0.000 0.469 388 E N 0.780 120.985 120.200 0.009 0.000 2.060 388 E HA -0.096 4.252 4.350 -0.003 0.000 0.189 388 E C 1.529 178.137 176.600 0.015 0.000 0.974 388 E CA 0.873 57.279 56.400 0.010 0.000 0.808 388 E CB -0.017 29.688 29.700 0.008 0.000 0.768 388 E HN 0.063 nan 8.360 nan 0.000 0.453 389 D N 0.430 120.838 120.400 0.014 0.000 2.092 389 D HA -0.189 4.450 4.640 -0.003 0.000 0.193 389 D C 1.728 178.044 176.300 0.027 0.000 0.994 389 D CA 1.184 55.194 54.000 0.018 0.000 0.828 389 D CB -0.176 40.629 40.800 0.009 0.000 0.963 389 D HN 0.151 nan 8.370 nan 0.000 0.450 390 K N 0.370 120.783 120.400 0.022 0.000 2.211 390 K HA -0.113 4.205 4.320 -0.003 0.000 0.204 390 K C 2.062 178.683 176.600 0.035 0.000 1.047 390 K CA 0.435 56.738 56.287 0.028 0.000 0.935 390 K CB 0.003 32.515 32.500 0.019 0.000 0.728 390 K HN 0.081 nan 8.250 nan 0.000 0.452 391 L N 1.625 122.864 121.223 0.027 0.000 2.049 391 L HA -0.059 4.279 4.340 -0.003 0.000 0.203 391 L C 1.928 178.815 176.870 0.028 0.000 1.074 391 L CA 1.454 56.308 54.840 0.024 0.000 0.749 391 L CB -0.465 41.603 42.059 0.016 0.000 0.907 391 L HN 0.284 nan 8.230 nan 0.000 0.439 392 I N -2.285 118.304 120.570 0.032 0.000 3.528 392 I HA -0.068 4.100 4.170 -0.003 0.000 0.298 392 I C 1.451 177.610 176.117 0.071 0.000 1.281 392 I CA 0.243 61.565 61.300 0.036 0.000 1.269 392 I CB -0.154 37.866 38.000 0.033 0.000 1.013 392 I HN -0.020 nan 8.210 nan 0.000 0.512 393 V N 1.311 121.281 119.914 0.094 0.000 2.949 393 V HA 0.099 4.217 4.120 -0.003 0.000 0.245 393 V C 2.872 179.023 176.094 0.095 0.000 1.086 393 V CA 1.444 63.855 62.300 0.186 0.000 1.097 393 V CB 0.124 32.058 31.823 0.186 0.000 0.762 393 V HN 0.578 nan 8.190 nan 0.000 0.470 394 A N 0.346 123.193 122.820 0.046 0.000 1.930 394 A HA -0.161 4.158 4.320 -0.003 0.000 0.217 394 A C 2.300 179.855 177.584 -0.050 0.000 1.175 394 A CA 1.426 53.468 52.037 0.009 0.000 0.627 394 A CB -0.379 18.633 19.000 0.021 0.000 0.815 394 A HN 0.483 nan 8.150 nan 0.000 0.443 395 R N -0.447 120.023 120.500 -0.050 0.000 2.115 395 R HA 0.015 4.353 4.340 -0.003 0.000 0.230 395 R C 2.388 178.607 176.300 -0.135 0.000 1.111 395 R CA 0.962 57.004 56.100 -0.096 0.000 0.976 395 R CB -0.376 29.893 30.300 -0.053 0.000 0.870 395 R HN 0.502 nan 8.270 nan 0.000 0.445 396 A N 1.500 124.237 122.820 -0.138 0.000 1.898 396 A HA -0.151 4.167 4.320 -0.003 0.000 0.216 396 A C 2.011 179.376 177.584 -0.365 0.000 1.181 396 A CA 1.083 52.964 52.037 -0.260 0.000 0.620 396 A CB -0.283 18.500 19.000 -0.361 0.000 0.819 396 A HN 0.199 nan 8.150 nan 0.000 0.442 397 R N -0.162 120.136 120.500 -0.336 0.000 2.115 397 R HA -0.071 4.267 4.340 -0.003 0.000 0.230 397 R C 2.010 178.212 176.300 -0.163 0.000 1.111 397 R CA 1.396 57.343 56.100 -0.255 0.000 0.976 397 R CB -0.257 29.965 30.300 -0.129 0.000 0.870 397 R HN 0.517 nan 8.270 nan 0.000 0.445 398 K N 0.625 120.890 120.400 -0.225 0.000 2.076 398 K HA 0.007 4.325 4.320 -0.003 0.000 0.204 398 K C 2.151 178.528 176.600 -0.370 0.000 1.051 398 K CA 0.871 56.897 56.287 -0.435 0.000 0.949 398 K CB -0.055 31.943 32.500 -0.836 0.000 0.726 398 K HN 0.090 nan 8.250 nan 0.000 0.443 399 I N 1.491 121.937 120.570 -0.207 0.000 2.163 399 I HA -0.339 3.829 4.170 -0.003 0.000 0.243 399 I C 2.670 178.870 176.117 0.139 0.000 1.085 399 I CA 1.398 62.747 61.300 0.082 0.000 1.347 399 I CB -0.165 37.892 38.000 0.094 0.000 1.044 399 I HN 0.270 nan 8.210 nan 0.000 0.408 400 Q N 0.319 120.110 119.800 -0.015 0.000 2.181 400 Q HA -0.239 4.099 4.340 -0.003 0.000 0.205 400 Q C 2.267 178.304 176.000 0.062 0.000 0.980 400 Q CA 1.695 57.489 55.803 -0.016 0.000 0.862 400 Q CB 0.089 28.757 28.738 -0.117 0.000 0.905 400 Q HN 0.400 nan 8.270 nan 0.000 0.429 401 R N -1.287 119.271 120.500 0.097 0.000 2.090 401 R HA 0.009 4.347 4.340 -0.003 0.000 0.219 401 R C 1.665 178.113 176.300 0.247 0.000 1.100 401 R CA 0.773 56.999 56.100 0.210 0.000 0.991 401 R CB -0.108 30.354 30.300 0.270 0.000 0.893 401 R HN 0.221 nan 8.270 nan 0.000 0.443 402 F N 0.792 120.770 119.950 0.047 0.000 2.722 402 F HA 0.010 4.535 4.527 -0.003 0.000 0.298 402 F C 1.182 177.043 175.800 0.102 0.000 1.175 402 F CA 0.510 58.502 58.000 -0.013 0.000 1.462 402 F CB 0.313 39.125 39.000 -0.313 0.000 1.111 402 F HN -0.014 nan 8.300 nan 0.000 0.592 403 L N -0.469 120.837 121.223 0.138 0.000 2.529 403 L HA 0.075 4.414 4.340 -0.003 0.000 0.223 403 L C 1.294 178.137 176.870 -0.044 0.000 1.113 403 L CA -0.039 54.856 54.840 0.091 0.000 0.861 403 L CB -0.233 41.876 42.059 0.084 0.000 1.012 403 L HN 0.117 nan 8.230 nan 0.000 0.461 404 S N 0.098 115.756 115.700 -0.071 0.000 2.632 404 S HA 0.511 4.979 4.470 -0.003 0.000 0.271 404 S C -0.427 174.038 174.600 -0.226 0.000 1.260 404 S CA -0.529 57.574 58.200 -0.161 0.000 1.010 404 S CB 1.792 64.867 63.200 -0.209 0.000 0.965 404 S HN 0.294 nan 8.310 nan 0.000 0.534 405 Q N -0.232 119.401 119.800 -0.279 0.000 2.479 405 Q HA 0.446 4.785 4.340 -0.003 0.000 0.276 405 Q C -3.434 172.389 176.000 -0.296 0.000 0.989 405 Q CA -1.948 53.712 55.803 -0.238 0.000 0.864 405 Q CB 1.383 30.035 28.738 -0.143 0.000 1.444 405 Q HN 0.412 nan 8.270 nan 0.000 0.388 406 P HA 0.187 nan 4.420 nan 0.000 0.276 406 P C -1.156 176.142 177.300 -0.004 0.000 1.235 406 P CA 0.325 63.338 63.100 -0.146 0.000 0.772 406 P CB 0.146 31.797 31.700 -0.081 0.000 0.871 407 F N 2.152 122.025 119.950 -0.129 0.000 2.379 407 F HA 0.161 4.686 4.527 -0.003 0.000 0.332 407 F C 2.216 177.935 175.800 -0.135 0.000 1.096 407 F CA -0.860 57.039 58.000 -0.167 0.000 1.105 407 F CB 0.990 39.955 39.000 -0.059 0.000 1.189 407 F HN 0.482 nan 8.300 nan 0.000 0.515 408 H N 1.588 120.777 119.070 0.198 0.000 2.319 408 H HA -0.129 4.425 4.556 -0.003 0.000 0.299 408 H C 2.146 177.525 175.328 0.085 0.000 1.092 408 H CA 1.423 57.529 56.048 0.096 0.000 1.302 408 H CB -0.406 29.385 29.762 0.048 0.000 1.373 408 H HN 0.366 nan 8.280 nan 0.000 0.497 409 V N 1.015 121.059 119.914 0.217 0.000 2.720 409 V HA -0.161 3.957 4.120 -0.003 0.000 0.256 409 V C 2.507 178.721 176.094 0.199 0.000 1.082 409 V CA 1.360 63.756 62.300 0.160 0.000 1.101 409 V CB -0.834 31.068 31.823 0.130 0.000 0.693 409 V HN 0.473 nan 8.190 nan 0.000 0.479 410 A N -0.426 122.538 122.820 0.240 0.000 2.147 410 A HA 0.011 4.330 4.320 -0.003 0.000 0.211 410 A C 2.016 179.705 177.584 0.176 0.000 1.160 410 A CA 0.878 53.085 52.037 0.284 0.000 0.781 410 A CB -0.187 18.925 19.000 0.187 0.000 0.842 410 A HN 0.536 nan 8.150 nan 0.000 0.475 411 E N 1.351 121.601 120.200 0.084 0.000 2.119 411 E HA -0.388 3.960 4.350 -0.003 0.000 0.221 411 E C 1.858 178.405 176.600 -0.090 0.000 1.062 411 E CA 2.660 59.070 56.400 0.016 0.000 0.894 411 E CB -0.480 29.234 29.700 0.022 0.000 0.785 411 E HN 0.803 nan 8.360 nan 0.000 0.472 412 Q N -1.210 118.431 119.800 -0.265 0.000 2.515 412 Q HA -0.141 4.197 4.340 -0.003 0.000 0.215 412 Q C 1.067 176.644 176.000 -0.705 0.000 0.983 412 Q CA 1.382 56.881 55.803 -0.508 0.000 0.905 412 Q CB -0.179 28.146 28.738 -0.688 0.000 0.961 412 Q HN 0.351 nan 8.270 nan 0.000 0.503 413 F N 0.209 120.154 119.950 -0.009 0.000 2.444 413 F HA 0.106 4.631 4.527 -0.003 0.000 0.263 413 F C 2.568 178.357 175.800 -0.018 0.000 0.912 413 F CA 0.566 58.554 58.000 -0.020 0.000 1.122 413 F CB -0.977 38.001 39.000 -0.038 0.000 1.246 413 F HN 0.034 nan 8.300 nan 0.000 0.752 414 T N -0.959 113.716 114.554 0.202 0.000 2.588 414 T HA 0.188 4.536 4.350 -0.003 0.000 0.261 414 T C 1.465 176.198 174.700 0.054 0.000 1.069 414 T CA 0.903 63.060 62.100 0.094 0.000 1.172 414 T CB -1.351 67.553 68.868 0.059 0.000 0.863 414 T HN 0.889 nan 8.240 nan 0.000 0.408 415 G N 1.242 110.067 108.800 0.041 0.000 2.788 415 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.249 415 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.249 415 G C 0.227 175.142 174.900 0.025 0.000 1.008 415 G CA 0.130 45.244 45.100 0.022 0.000 1.220 415 G HN 0.379 nan 8.290 nan 0.000 0.506 416 M N 0.330 119.947 119.600 0.027 0.000 2.653 416 M HA 0.089 4.567 4.480 -0.003 0.000 0.259 416 M C -0.251 176.065 176.300 0.025 0.000 1.244 416 M CA 0.937 56.249 55.300 0.019 0.000 1.163 416 M CB -1.485 31.115 32.600 0.001 0.000 1.309 416 M HN 0.492 nan 8.290 nan 0.000 0.509 417 P HA 0.286 nan 4.420 nan 0.000 0.342 417 P C 0.413 177.755 177.300 0.070 0.000 1.384 417 P CA -0.274 62.864 63.100 0.063 0.000 0.837 417 P CB -0.411 31.339 31.700 0.085 0.000 2.025 418 G N -0.436 108.454 108.800 0.149 0.000 2.667 418 G HA2 0.411 4.369 3.960 -0.003 0.000 0.250 418 G HA3 0.411 4.369 3.960 -0.003 0.000 0.250 418 G C -0.493 174.366 174.900 -0.068 0.000 1.212 418 G CA -0.030 45.050 45.100 -0.033 0.000 0.874 418 G HN 0.210 nan 8.290 nan 0.000 0.561 419 K N -0.303 119.923 120.400 -0.290 0.000 2.535 419 K HA 0.239 4.558 4.320 -0.003 0.000 0.250 419 K C -1.997 174.607 176.600 0.007 0.000 0.948 419 K CA -0.702 55.568 56.287 -0.028 0.000 0.796 419 K CB 2.047 34.541 32.500 -0.010 0.000 1.216 419 K HN 0.603 nan 8.250 nan 0.000 0.432 420 Y N 2.390 122.748 120.300 0.096 0.000 2.328 420 Y HA 0.443 4.991 4.550 -0.003 0.000 0.337 420 Y C -0.724 175.213 175.900 0.061 0.000 0.966 420 Y CA -0.734 57.432 58.100 0.111 0.000 1.136 420 Y CB 1.152 39.726 38.460 0.190 0.000 1.170 420 Y HN 0.177 nan 8.280 nan 0.000 0.470 421 V N 8.591 128.428 119.914 -0.128 0.000 2.349 421 V HA 0.337 4.455 4.120 -0.003 0.000 0.284 421 V C -2.355 173.710 176.094 -0.048 0.000 1.014 421 V CA -2.232 60.058 62.300 -0.016 0.000 0.826 421 V CB 1.038 32.822 31.823 -0.065 0.000 1.009 421 V HN 0.736 nan 8.190 nan 0.000 0.431 422 P HA 0.024 nan 4.420 nan 0.000 0.264 422 P C 1.269 178.623 177.300 0.090 0.000 1.183 422 P CA 0.147 63.345 63.100 0.163 0.000 0.763 422 P CB 0.752 32.557 31.700 0.175 0.000 0.807 423 V N 2.501 122.470 119.914 0.092 0.000 2.324 423 V HA -0.315 3.803 4.120 -0.003 0.000 0.250 423 V C 2.273 178.433 176.094 0.110 0.000 1.060 423 V CA 2.142 64.504 62.300 0.102 0.000 1.042 423 V CB -1.439 30.490 31.823 0.176 0.000 0.650 423 V HN 0.440 nan 8.190 nan 0.000 0.450 424 K N 0.762 121.232 120.400 0.116 0.000 2.107 424 K HA -0.237 4.082 4.320 -0.003 0.000 0.211 424 K C 2.013 178.670 176.600 0.096 0.000 1.049 424 K CA 2.141 58.490 56.287 0.104 0.000 0.927 424 K CB -0.388 32.166 32.500 0.091 0.000 0.714 424 K HN 0.565 nan 8.250 nan 0.000 0.452 425 E N -0.941 119.318 120.200 0.098 0.000 2.276 425 E HA 0.013 4.361 4.350 -0.003 0.000 0.193 425 E C 1.956 178.632 176.600 0.126 0.000 0.983 425 E CA 0.937 57.398 56.400 0.102 0.000 0.861 425 E CB -0.124 29.635 29.700 0.098 0.000 0.817 425 E HN 0.348 nan 8.360 nan 0.000 0.485 426 T N 1.354 115.977 114.554 0.116 0.000 2.674 426 T HA -0.098 4.250 4.350 -0.003 0.000 0.265 426 T C 2.171 177.029 174.700 0.262 0.000 1.039 426 T CA 1.434 63.638 62.100 0.174 0.000 1.150 426 T CB -0.310 68.620 68.868 0.102 0.000 0.864 426 T HN -0.050 nan 8.240 nan 0.000 0.427 427 V N 1.949 121.932 119.914 0.114 0.000 2.252 427 V HA -0.250 3.868 4.120 -0.003 0.000 0.249 427 V C 2.645 178.820 176.094 0.135 0.000 1.056 427 V CA 2.177 64.517 62.300 0.066 0.000 1.022 427 V CB -0.722 31.100 31.823 -0.001 0.000 0.641 427 V HN 0.412 nan 8.190 nan 0.000 0.445 428 R N 0.425 120.994 120.500 0.116 0.000 2.094 428 R HA -0.181 4.157 4.340 -0.003 0.000 0.239 428 R C 2.349 178.710 176.300 0.102 0.000 1.137 428 R CA 2.207 58.367 56.100 0.100 0.000 0.943 428 R CB -1.034 29.317 30.300 0.085 0.000 0.850 428 R HN 0.510 nan 8.270 nan 0.000 0.433 429 G N 0.391 109.268 108.800 0.128 0.000 2.553 429 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.218 429 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.218 429 G C 1.252 176.112 174.900 -0.067 0.000 1.195 429 G CA 1.189 46.317 45.100 0.047 0.000 0.779 429 G HN 0.382 nan 8.290 nan 0.000 0.577 430 F N 0.959 121.016 119.950 0.178 0.000 2.293 430 F HA 0.119 4.644 4.527 -0.003 0.000 0.300 430 F C 2.555 178.365 175.800 0.015 0.000 1.086 430 F CA 1.297 59.349 58.000 0.086 0.000 1.375 430 F CB 0.008 39.048 39.000 0.067 0.000 1.045 430 F HN 0.080 nan 8.300 nan 0.000 0.516 431 K N 0.844 121.349 120.400 0.174 0.000 2.057 431 K HA -0.189 4.129 4.320 -0.003 0.000 0.207 431 K C 1.822 178.467 176.600 0.075 0.000 1.049 431 K CA 1.700 58.048 56.287 0.102 0.000 0.931 431 K CB -0.089 32.461 32.500 0.083 0.000 0.714 431 K HN 0.321 nan 8.250 nan 0.000 0.440 432 E N 0.594 120.839 120.200 0.075 0.000 2.077 432 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 432 E C 2.140 178.813 176.600 0.122 0.000 0.989 432 E CA 1.233 57.699 56.400 0.110 0.000 0.800 432 E CB -0.172 29.661 29.700 0.221 0.000 0.746 432 E HN 0.364 nan 8.360 nan 0.000 0.452 433 I N 1.287 121.881 120.570 0.041 0.000 2.163 433 I HA -0.294 3.874 4.170 -0.003 0.000 0.243 433 I C 2.500 178.620 176.117 0.004 0.000 1.085 433 I CA 1.169 62.454 61.300 -0.025 0.000 1.347 433 I CB -0.346 37.535 38.000 -0.199 0.000 1.044 433 I HN 0.112 nan 8.210 nan 0.000 0.408 434 L N 0.292 121.534 121.223 0.032 0.000 2.093 434 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 434 L C 2.294 179.175 176.870 0.019 0.000 1.085 434 L CA 1.382 56.238 54.840 0.027 0.000 0.755 434 L CB -0.477 41.605 42.059 0.040 0.000 0.904 434 L HN 0.263 nan 8.230 nan 0.000 0.435 435 E N -0.327 119.888 120.200 0.024 0.000 2.427 435 E HA -0.030 4.318 4.350 -0.003 0.000 0.196 435 E C 1.283 177.883 176.600 -0.000 0.000 1.028 435 E CA 0.520 56.927 56.400 0.012 0.000 0.864 435 E CB 0.106 29.813 29.700 0.012 0.000 0.813 435 E HN 0.570 nan 8.360 nan 0.000 0.514 436 G N 2.170 110.973 108.800 0.004 0.000 2.131 436 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.223 436 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.223 436 G C 0.778 175.655 174.900 -0.038 0.000 0.990 436 G CA 0.456 45.553 45.100 -0.006 0.000 0.671 436 G HN 0.275 nan 8.290 nan 0.000 0.521 437 K N -0.108 120.250 120.400 -0.069 0.000 2.555 437 K HA 0.070 4.388 4.320 -0.003 0.000 0.193 437 K C 0.938 177.190 176.600 -0.580 0.000 1.032 437 K CA 1.228 57.349 56.287 -0.276 0.000 1.004 437 K CB -0.101 32.227 32.500 -0.287 0.000 0.804 437 K HN 0.644 nan 8.250 nan 0.000 0.496 438 H N -0.880 118.194 119.070 0.007 0.000 2.885 438 H HA 0.134 4.688 4.556 -0.003 0.000 0.237 438 H C -0.147 175.231 175.328 0.084 0.000 1.229 438 H CA -0.514 55.567 56.048 0.055 0.000 0.947 438 H CB 0.713 30.553 29.762 0.129 0.000 2.223 438 H HN 0.153 nan 8.280 nan 0.000 0.628 439 D N 0.903 121.363 120.400 0.100 0.000 2.144 439 D HA -0.156 4.482 4.640 -0.003 0.000 0.199 439 D C 1.574 177.928 176.300 0.089 0.000 0.984 439 D CA 1.433 55.480 54.000 0.078 0.000 0.834 439 D CB -0.027 40.792 40.800 0.032 0.000 0.955 439 D HN 0.578 nan 8.370 nan 0.000 0.465 440 N N 0.495 119.234 118.700 0.065 0.000 2.364 440 N HA -0.126 4.612 4.740 -0.003 0.000 0.183 440 N C 0.408 175.954 175.510 0.059 0.000 1.022 440 N CA 0.389 53.467 53.050 0.046 0.000 0.883 440 N CB -0.441 38.056 38.487 0.017 0.000 0.965 440 N HN 0.085 nan 8.380 nan 0.000 0.438 441 L N 0.909 122.193 121.223 0.102 0.000 2.417 441 L HA 0.332 4.670 4.340 -0.003 0.000 0.268 441 L C -1.995 174.926 176.870 0.084 0.000 1.158 441 L CA -2.242 52.631 54.840 0.056 0.000 0.819 441 L CB -0.182 41.875 42.059 -0.003 0.000 1.112 441 L HN 0.041 nan 8.230 nan 0.000 0.458 442 P HA 0.064 nan 4.420 nan 0.000 0.271 442 P C 0.230 177.591 177.300 0.101 0.000 1.216 442 P CA -0.316 62.806 63.100 0.037 0.000 0.776 442 P CB 0.373 32.067 31.700 -0.010 0.000 0.881 443 E N 1.410 121.700 120.200 0.150 0.000 2.347 443 E HA -0.203 4.145 4.350 -0.003 0.000 0.196 443 E C 0.781 177.526 176.600 0.242 0.000 1.008 443 E CA 0.922 57.476 56.400 0.257 0.000 0.852 443 E CB -0.170 29.613 29.700 0.138 0.000 0.783 443 E HN 0.260 nan 8.360 nan 0.000 0.505 444 E N 0.138 120.404 120.200 0.109 0.000 2.476 444 E HA 0.163 4.511 4.350 -0.003 0.000 0.191 444 E C 1.069 177.713 176.600 0.074 0.000 1.064 444 E CA 0.513 56.966 56.400 0.088 0.000 0.866 444 E CB 0.324 30.033 29.700 0.015 0.000 0.952 444 E HN 0.427 nan 8.360 nan 0.000 0.492 445 A N -0.712 122.086 122.820 -0.038 0.000 2.218 445 A HA 0.082 4.400 4.320 -0.003 0.000 0.209 445 A C 0.970 178.320 177.584 -0.390 0.000 1.168 445 A CA 0.196 52.076 52.037 -0.261 0.000 0.804 445 A CB -0.205 18.520 19.000 -0.457 0.000 0.834 445 A HN 0.261 nan 8.150 nan 0.000 0.482 446 F N -2.777 117.204 119.950 0.051 0.000 2.704 446 F HA 0.242 4.767 4.527 -0.003 0.000 0.304 446 F C 0.565 176.467 175.800 0.169 0.000 1.094 446 F CA -0.654 57.399 58.000 0.089 0.000 1.275 446 F CB -0.053 38.978 39.000 0.052 0.000 1.073 446 F HN 0.257 nan 8.300 nan 0.000 0.586 447 Y N 2.550 122.959 120.300 0.181 0.000 2.496 447 Y HA 0.273 4.821 4.550 -0.003 0.000 0.334 447 Y C 0.640 176.582 175.900 0.069 0.000 1.080 447 Y CA -1.085 57.081 58.100 0.109 0.000 1.355 447 Y CB 0.131 38.632 38.460 0.068 0.000 1.193 447 Y HN 0.108 nan 8.280 nan 0.000 0.523 448 M N 5.453 124.803 119.600 -0.416 0.000 2.353 448 M HA -0.163 4.315 4.480 -0.003 0.000 0.202 448 M C -1.082 175.142 176.300 -0.127 0.000 0.434 448 M CA 0.967 56.044 55.300 -0.372 0.000 0.477 448 M CB -2.747 29.562 32.600 -0.486 0.000 1.592 448 M HN 0.432 nan 8.290 nan 0.000 0.895 449 V N -3.122 116.767 119.914 -0.042 0.000 3.166 449 V HA 1.091 5.210 4.120 -0.003 0.000 0.317 449 V C 0.880 176.977 176.094 0.005 0.000 1.136 449 V CA 0.047 62.358 62.300 0.018 0.000 1.035 449 V CB 1.629 33.508 31.823 0.093 0.000 1.110 449 V HN 0.393 nan 8.190 nan 0.000 0.450 450 G N 0.844 109.666 108.800 0.036 0.000 2.549 450 G HA2 0.314 4.272 3.960 -0.003 0.000 0.219 450 G HA3 0.314 4.272 3.960 -0.003 0.000 0.219 450 G C 0.669 175.612 174.900 0.071 0.000 1.677 450 G CA 0.668 45.779 45.100 0.018 0.000 0.929 450 G HN 1.255 nan 8.290 nan 0.000 0.549 451 T N -1.298 113.328 114.554 0.121 0.000 2.816 451 T HA 0.303 4.651 4.350 -0.003 0.000 0.282 451 T C 1.443 176.291 174.700 0.247 0.000 0.993 451 T CA -0.226 61.987 62.100 0.188 0.000 0.994 451 T CB 1.510 70.443 68.868 0.108 0.000 1.025 451 T HN 0.119 nan 8.240 nan 0.000 0.529 452 I N 0.758 121.424 120.570 0.160 0.000 2.454 452 I HA -0.102 4.066 4.170 -0.003 0.000 0.254 452 I C 1.721 177.740 176.117 -0.162 0.000 1.156 452 I CA 1.406 62.571 61.300 -0.225 0.000 1.433 452 I CB -0.610 37.153 38.000 -0.394 0.000 1.082 452 I HN 0.648 nan 8.210 nan 0.000 0.432 453 D N 0.624 120.998 120.400 -0.043 0.000 2.123 453 D HA -0.224 4.414 4.640 -0.003 0.000 0.196 453 D C 1.858 178.133 176.300 -0.041 0.000 0.992 453 D CA 1.442 55.425 54.000 -0.028 0.000 0.833 453 D CB -0.286 40.519 40.800 0.008 0.000 0.954 453 D HN 0.559 nan 8.370 nan 0.000 0.455 454 E N 0.403 120.593 120.200 -0.018 0.000 2.347 454 E HA -0.019 4.329 4.350 -0.003 0.000 0.196 454 E C 1.912 178.467 176.600 -0.076 0.000 1.008 454 E CA 0.419 56.807 56.400 -0.021 0.000 0.852 454 E CB 0.113 29.825 29.700 0.019 0.000 0.783 454 E HN 0.198 nan 8.360 nan 0.000 0.505 455 A N 0.952 123.683 122.820 -0.148 0.000 2.021 455 A HA -0.063 4.255 4.320 -0.003 0.000 0.216 455 A C 2.449 179.824 177.584 -0.349 0.000 1.163 455 A CA 0.651 52.501 52.037 -0.311 0.000 0.676 455 A CB -0.254 18.438 19.000 -0.513 0.000 0.818 455 A HN 0.164 nan 8.150 nan 0.000 0.453 456 V N -1.251 118.522 119.914 -0.235 0.000 2.453 456 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 456 V C 1.990 178.019 176.094 -0.108 0.000 1.048 456 V CA 1.751 63.961 62.300 -0.149 0.000 1.049 456 V CB -1.260 30.527 31.823 -0.059 0.000 0.672 456 V HN 0.533 nan 8.190 nan 0.000 0.457 457 E N 0.841 120.990 120.200 -0.086 0.000 2.114 457 E HA -0.305 4.043 4.350 -0.003 0.000 0.199 457 E C 2.097 178.656 176.600 -0.068 0.000 1.008 457 E CA 1.904 58.268 56.400 -0.060 0.000 0.810 457 E CB -0.168 29.506 29.700 -0.043 0.000 0.739 457 E HN 0.623 nan 8.360 nan 0.000 0.456 458 K N -0.139 120.203 120.400 -0.098 0.000 2.404 458 K HA 0.138 4.456 4.320 -0.003 0.000 0.194 458 K C 1.270 177.804 176.600 -0.111 0.000 1.023 458 K CA 0.285 56.519 56.287 -0.089 0.000 1.094 458 K CB 0.379 32.828 32.500 -0.084 0.000 0.841 458 K HN -0.012 nan 8.250 nan 0.000 0.523 459 A N 0.997 123.732 122.820 -0.141 0.000 2.276 459 A HA 0.029 4.347 4.320 -0.003 0.000 0.212 459 A C 0.496 178.036 177.584 -0.074 0.000 1.230 459 A CA 0.374 52.333 52.037 -0.131 0.000 0.844 459 A CB -0.082 18.825 19.000 -0.155 0.000 0.860 459 A HN 0.174 nan 8.150 nan 0.000 0.486 460 K N 0.571 120.936 120.400 -0.059 0.000 2.861 460 K HA 0.207 4.525 4.320 -0.003 0.000 0.210 460 K C -0.888 175.694 176.600 -0.029 0.000 1.112 460 K CA -0.085 56.179 56.287 -0.038 0.000 1.076 460 K CB 0.579 33.059 32.500 -0.034 0.000 0.853 460 K HN 0.052 nan 8.250 nan 0.000 0.463 461 K N 1.200 121.582 120.400 -0.030 0.000 2.535 461 K HA 0.406 4.724 4.320 -0.003 0.000 0.251 461 K C -0.316 176.274 176.600 -0.017 0.000 0.942 461 K CA -0.774 55.502 56.287 -0.019 0.000 0.798 461 K CB 2.438 34.928 32.500 -0.016 0.000 1.267 461 K HN 0.187 nan 8.250 nan 0.000 0.434 462 L N 0.000 121.217 121.223 -0.011 0.000 2.949 462 L HA 0.000 4.338 4.340 -0.003 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