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 2v8v_1_A DATA FIRST_RESID 20 DATA SEQUENCE LNLPAAAPLS IASGRLNQTI LETGSQFGGV ARWGQESHEF GMRRLAGTAL DATA SEQUENCE DGAMRDWFTN ECESLGCKVK VDKIGNMFAV YPGKNGGKPT ATGSHLDTQP DATA SEQUENCE EAGKYDGILG VLAGLEVLRT FKDNNYVPNY DVCVVVWFNE EGARFARSCT DATA SEQUENCE GSSVWSHDLS LEEAYGLMSV GEDKPESVYD SLKNIGYIGD TPASYKENEI DATA SEQUENCE DAHFELHIEQ GPILEDENKA IGIVTGVQAY NWQKVTVHGV GAHAGTTPWR DATA SEQUENCE LRKDALLMSS KMIVAASEIA QRHNGLFTCG IIDAKPYSVN IIPGEVSFTL DATA SEQUENCE DFAHPSDDVL ATMLKEAAAE FDRLIKINDG GALSYESETL QVSPAVNFHE DATA SEQUENCE VCIECVSRSA FAQFKKDQVR QIWSGAGHDS CQTAPHVPTS MIFIPSKDGL DATA SEQUENCE SHNYYEYSSP EEIENGFKVL LQAIINYDNY RVIRG 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.928 176.870 0.096 0.000 1.165 20 L CA 0.000 54.875 54.840 0.058 0.000 0.813 20 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 21 N N 1.422 120.164 118.700 0.071 0.000 2.783 21 N HA -0.138 5.152 4.740 0.917 0.000 0.247 21 N C -0.302 175.254 175.510 0.077 0.000 1.089 21 N CA -0.010 53.081 53.050 0.067 0.000 0.690 21 N CB -1.332 37.193 38.487 0.064 0.000 0.991 21 N HN 0.207 nan 8.380 nan 0.000 0.552 22 L N 1.041 122.312 121.223 0.080 0.000 2.439 22 L HA 0.344 5.234 4.340 0.917 0.000 0.269 22 L C -0.727 176.184 176.870 0.068 0.000 1.179 22 L CA -1.261 53.631 54.840 0.088 0.000 0.828 22 L CB -0.003 42.107 42.059 0.086 0.000 1.106 22 L HN 0.073 nan 8.230 nan 0.000 0.467 23 P HA 0.102 nan 4.420 nan 0.000 0.272 23 P C -1.040 176.291 177.300 0.051 0.000 1.254 23 P CA -0.612 62.521 63.100 0.055 0.000 0.795 23 P CB 0.490 32.224 31.700 0.057 0.000 1.022 24 A N 0.730 123.575 122.820 0.041 0.000 2.395 24 A HA 0.474 5.344 4.320 0.917 0.000 0.286 24 A C 0.739 178.344 177.584 0.035 0.000 1.193 24 A CA -0.248 51.809 52.037 0.033 0.000 0.852 24 A CB -0.890 18.125 19.000 0.025 0.000 1.118 24 A HN 0.662 nan 8.150 nan 0.000 0.524 25 A N 3.004 125.841 122.820 0.028 0.000 2.548 25 A HA 0.458 5.328 4.320 0.917 0.000 0.247 25 A C 1.027 178.610 177.584 -0.003 0.000 1.067 25 A CA 0.362 52.410 52.037 0.018 0.000 0.757 25 A CB -0.359 18.638 19.000 -0.005 0.000 0.996 25 A HN 2.147 nan 8.150 nan 0.000 0.504 26 A N 5.117 127.941 122.820 0.006 0.000 2.545 26 A HA 0.479 5.349 4.320 0.917 0.000 0.253 26 A C -2.192 175.340 177.584 -0.087 0.000 1.074 26 A CA -0.770 51.262 52.037 -0.009 0.000 0.760 26 A CB -0.604 18.448 19.000 0.086 0.000 1.005 26 A HN 0.635 nan 8.150 nan 0.000 0.506 27 P HA 0.464 nan 4.420 nan 0.000 0.287 27 P C -0.899 176.364 177.300 -0.061 0.000 1.281 27 P CA -0.019 63.041 63.100 -0.067 0.000 0.781 27 P CB 0.766 32.438 31.700 -0.046 0.000 0.903 28 L N 1.953 123.128 121.223 -0.080 0.000 2.334 28 L HA 0.488 5.378 4.340 0.917 0.000 0.276 28 L C 0.607 177.466 176.870 -0.019 0.000 1.014 28 L CA -0.845 53.968 54.840 -0.046 0.000 0.815 28 L CB 1.772 43.794 42.059 -0.061 0.000 1.268 28 L HN 0.329 nan 8.230 nan 0.000 0.428 29 S N 2.980 118.687 115.700 0.011 0.000 2.545 29 S HA 0.633 5.653 4.470 0.917 0.000 0.275 29 S C -0.330 174.296 174.600 0.043 0.000 1.299 29 S CA -0.782 57.430 58.200 0.020 0.000 1.048 29 S CB 0.768 63.981 63.200 0.022 0.000 0.938 29 S HN 0.537 nan 8.310 nan 0.000 0.496 30 I N -0.475 120.130 120.570 0.057 0.000 2.493 30 I HA 0.784 5.504 4.170 0.917 0.000 0.298 30 I C 0.061 176.220 176.117 0.071 0.000 0.998 30 I CA -1.523 59.841 61.300 0.106 0.000 1.137 30 I CB 1.589 39.721 38.000 0.219 0.000 1.310 30 I HN 0.689 nan 8.210 nan 0.000 0.445 31 A N 4.442 127.292 122.820 0.050 0.000 2.545 31 A HA 0.247 5.117 4.320 0.917 0.000 0.297 31 A C 0.506 178.101 177.584 0.018 0.000 1.340 31 A CA -0.027 52.023 52.037 0.023 0.000 1.016 31 A CB -0.482 18.520 19.000 0.004 0.000 1.122 31 A HN 0.771 nan 8.150 nan 0.000 0.537 32 S N 1.943 117.659 115.700 0.028 0.000 2.544 32 S HA 0.399 5.419 4.470 0.917 0.000 0.290 32 S C 1.583 176.191 174.600 0.014 0.000 1.276 32 S CA 1.218 59.435 58.200 0.030 0.000 1.075 32 S CB -0.008 63.209 63.200 0.029 0.000 0.849 32 S HN 2.177 nan 8.310 nan 0.000 0.494 33 G N 4.255 113.060 108.800 0.009 0.000 2.199 33 G HA2 -0.325 4.185 3.960 0.917 0.000 0.254 33 G HA3 -0.325 4.185 3.960 0.917 0.000 0.254 33 G C 0.918 175.806 174.900 -0.019 0.000 0.982 33 G CA 0.700 45.799 45.100 -0.001 0.000 0.632 33 G HN 0.715 nan 8.290 nan 0.000 0.529 34 R N -0.149 120.328 120.500 -0.038 0.000 2.092 34 R HA 0.141 5.031 4.340 0.917 0.000 0.231 34 R C 2.492 178.746 176.300 -0.076 0.000 1.119 34 R CA 1.932 58.002 56.100 -0.049 0.000 0.970 34 R CB -0.317 29.947 30.300 -0.059 0.000 0.864 34 R HN 0.507 nan 8.270 nan 0.000 0.440 35 L N 1.404 122.540 121.223 -0.145 0.000 1.994 35 L HA -0.147 4.743 4.340 0.917 0.000 0.208 35 L C 1.827 178.654 176.870 -0.071 0.000 1.071 35 L CA 2.165 56.904 54.840 -0.169 0.000 0.745 35 L CB -1.057 40.826 42.059 -0.293 0.000 0.892 35 L HN 0.251 nan 8.230 nan 0.000 0.431 36 N N -1.072 117.600 118.700 -0.048 0.000 2.036 36 N HA -0.253 5.037 4.740 0.917 0.000 0.195 36 N C 1.882 177.397 175.510 0.008 0.000 1.037 36 N CA 1.652 54.698 53.050 -0.007 0.000 0.855 36 N CB -0.143 38.338 38.487 -0.009 0.000 1.033 36 N HN 0.355 nan 8.380 nan 0.000 0.423 37 Q N -0.401 119.401 119.800 0.003 0.000 2.096 37 Q HA -0.158 4.732 4.340 0.917 0.000 0.208 37 Q C 2.067 178.069 176.000 0.004 0.000 0.993 37 Q CA 2.059 57.868 55.803 0.011 0.000 0.862 37 Q CB -1.070 27.674 28.738 0.010 0.000 0.915 37 Q HN 0.513 nan 8.270 nan 0.000 0.416 38 T N 1.305 115.862 114.554 0.005 0.000 2.821 38 T HA -0.044 4.856 4.350 0.917 0.000 0.267 38 T C 2.059 176.739 174.700 -0.035 0.000 1.046 38 T CA 0.804 62.914 62.100 0.016 0.000 1.139 38 T CB -0.198 68.724 68.868 0.089 0.000 0.871 38 T HN 0.183 nan 8.240 nan 0.000 0.454 39 I N 0.896 121.452 120.570 -0.023 0.000 2.163 39 I HA -0.171 4.549 4.170 0.917 0.000 0.243 39 I C 2.181 178.259 176.117 -0.065 0.000 1.085 39 I CA 1.361 62.634 61.300 -0.045 0.000 1.347 39 I CB -0.317 37.679 38.000 -0.006 0.000 1.044 39 I HN 0.215 nan 8.210 nan 0.000 0.408 40 L N -0.348 120.862 121.223 -0.022 0.000 2.179 40 L HA -0.129 4.761 4.340 0.917 0.000 0.208 40 L C 2.359 179.272 176.870 0.071 0.000 1.096 40 L CA 1.123 55.988 54.840 0.041 0.000 0.779 40 L CB -0.561 41.541 42.059 0.072 0.000 0.922 40 L HN 0.248 nan 8.230 nan 0.000 0.443 41 E N 0.124 120.303 120.200 -0.035 0.000 2.028 41 E HA -0.171 4.729 4.350 0.917 0.000 0.190 41 E C 2.190 178.648 176.600 -0.236 0.000 0.984 41 E CA 1.946 58.273 56.400 -0.122 0.000 0.800 41 E CB -0.042 29.590 29.700 -0.114 0.000 0.758 41 E HN 0.521 nan 8.360 nan 0.000 0.448 42 T N -1.261 113.119 114.554 -0.290 0.000 2.746 42 T HA -0.126 4.774 4.350 0.917 0.000 0.267 42 T C 2.106 176.722 174.700 -0.140 0.000 1.039 42 T CA 1.117 63.006 62.100 -0.351 0.000 1.142 42 T CB -0.965 67.614 68.868 -0.482 0.000 0.866 42 T HN 0.227 nan 8.240 nan 0.000 0.444 43 G N 0.873 109.645 108.800 -0.047 0.000 2.476 43 G HA2 -0.253 4.257 3.960 0.917 0.000 0.218 43 G HA3 -0.253 4.257 3.960 0.917 0.000 0.218 43 G C 1.904 176.860 174.900 0.093 0.000 1.164 43 G CA 1.252 46.407 45.100 0.091 0.000 0.768 43 G HN 0.577 nan 8.290 nan 0.000 0.560 44 S N -0.494 115.174 115.700 -0.054 0.000 2.356 44 S HA -0.138 4.882 4.470 0.917 0.000 0.223 44 S C 2.349 176.680 174.600 -0.448 0.000 1.032 44 S CA 1.799 59.681 58.200 -0.530 0.000 1.005 44 S CB -0.327 62.557 63.200 -0.527 0.000 0.867 44 S HN 0.470 nan 8.310 nan 0.000 0.449 45 Q N -1.219 118.291 119.800 -0.484 0.000 2.230 45 Q HA 0.062 4.952 4.340 0.917 0.000 0.202 45 Q C -0.443 175.051 176.000 -0.844 0.000 0.963 45 Q CA 0.781 56.132 55.803 -0.754 0.000 0.866 45 Q CB 0.174 28.262 28.738 -1.082 0.000 0.931 45 Q HN 0.630 nan 8.270 nan 0.000 0.452 46 F N -0.844 119.008 119.950 -0.163 0.000 2.584 46 F HA 0.348 5.425 4.527 0.916 0.000 0.328 46 F C 0.507 176.259 175.800 -0.080 0.000 1.407 46 F CA -0.165 57.766 58.000 -0.115 0.000 1.145 46 F CB 1.706 40.630 39.000 -0.127 0.000 1.440 46 F HN 0.038 nan 8.300 nan 0.000 0.580 47 G N 0.213 109.052 108.800 0.064 0.000 2.183 47 G HA2 -0.149 4.361 3.960 0.917 0.000 0.168 47 G HA3 -0.149 4.361 3.960 0.917 0.000 0.168 47 G C 0.441 175.354 174.900 0.022 0.000 1.008 47 G CA -0.542 44.587 45.100 0.048 0.000 0.677 47 G HN 0.885 nan 8.290 nan 0.000 0.498 48 G N 0.165 108.936 108.800 -0.048 0.000 2.313 48 G HA2 0.624 5.134 3.960 0.917 0.000 0.250 48 G HA3 0.624 5.134 3.960 0.917 0.000 0.250 48 G C 0.393 175.226 174.900 -0.112 0.000 1.281 48 G CA 0.860 45.908 45.100 -0.086 0.000 0.917 48 G HN 1.682 nan 8.290 nan 0.000 0.501 49 V N -0.631 119.258 119.914 -0.042 0.000 3.160 49 V HA 0.849 5.519 4.120 0.917 0.000 0.310 49 V C 0.800 176.763 176.094 -0.220 0.000 1.181 49 V CA -0.328 61.900 62.300 -0.120 0.000 1.047 49 V CB 1.164 32.945 31.823 -0.070 0.000 1.068 49 V HN 2.565 nan 8.190 nan 0.000 0.441 50 A N 0.655 123.328 122.820 -0.246 0.000 2.745 50 A HA -0.191 4.679 4.320 0.917 0.000 0.296 50 A C 0.683 178.188 177.584 -0.132 0.000 1.500 50 A CA 1.292 53.158 52.037 -0.284 0.000 0.766 50 A CB -2.083 16.463 19.000 -0.757 0.000 1.030 50 A HN 1.020 nan 8.150 nan 0.000 0.489 51 R N -1.557 118.875 120.500 -0.114 0.000 2.523 51 R HA 0.074 4.964 4.340 0.917 0.000 0.281 51 R C 0.939 177.237 176.300 -0.002 0.000 0.969 51 R CA 1.303 57.325 56.100 -0.131 0.000 1.093 51 R CB 0.029 30.224 30.300 -0.175 0.000 0.917 51 R HN 1.018 nan 8.270 nan 0.000 0.408 52 W N 1.363 122.636 121.300 -0.046 0.000 2.870 52 W HA 0.476 5.683 4.660 0.912 0.000 0.358 52 W C -0.011 176.515 176.519 0.012 0.000 1.043 52 W CA -0.030 57.317 57.345 0.002 0.000 1.692 52 W CB 0.567 30.071 29.460 0.073 0.000 1.100 52 W HN 0.617 nan 8.180 nan 0.000 0.557 53 G N 0.241 108.958 108.800 -0.138 0.000 2.488 53 G HA2 0.169 4.680 3.960 0.917 0.000 0.301 53 G HA3 0.169 4.680 3.960 0.917 0.000 0.301 53 G C -0.190 174.607 174.900 -0.172 0.000 1.339 53 G CA -0.509 44.540 45.100 -0.086 0.000 0.803 53 G HN -0.122 nan 8.290 nan 0.000 0.482 54 Q N -0.407 119.322 119.800 -0.118 0.000 2.408 54 Q HA 0.127 5.017 4.340 0.917 0.000 0.205 54 Q C 0.297 176.216 176.000 -0.135 0.000 0.919 54 Q CA 0.327 56.063 55.803 -0.111 0.000 0.932 54 Q CB 0.471 29.172 28.738 -0.062 0.000 1.058 54 Q HN 0.486 nan 8.270 nan 0.000 0.517 55 E N 1.083 121.173 120.200 -0.184 0.000 2.398 55 E HA -0.010 4.890 4.350 0.917 0.000 0.263 55 E C 1.131 177.570 176.600 -0.267 0.000 1.046 55 E CA 0.134 56.408 56.400 -0.211 0.000 0.908 55 E CB 1.005 30.555 29.700 -0.251 0.000 0.963 55 E HN 0.141 nan 8.360 nan 0.000 0.431 56 S N 1.879 117.510 115.700 -0.115 0.000 2.447 56 S HA -0.174 4.846 4.470 0.917 0.000 0.233 56 S C 1.312 175.946 174.600 0.056 0.000 1.006 56 S CA 1.284 59.475 58.200 -0.016 0.000 0.957 56 S CB -0.368 62.860 63.200 0.047 0.000 0.773 56 S HN 0.686 nan 8.310 nan 0.000 0.507 57 H N 0.280 119.342 119.070 -0.013 0.000 2.551 57 H HA 0.350 5.456 4.556 0.917 0.000 0.271 57 H C -0.208 174.865 175.328 -0.426 0.000 0.984 57 H CA -0.106 55.853 56.048 -0.149 0.000 1.164 57 H CB -0.283 29.506 29.762 0.044 0.000 1.437 57 H HN 0.513 nan 8.280 nan 0.000 0.550 58 E N 1.688 121.370 120.200 -0.864 0.000 2.232 58 E HA 0.221 5.121 4.350 0.917 0.000 0.296 58 E C -0.988 174.544 176.600 -1.781 0.000 1.372 58 E CA -0.382 55.096 56.400 -1.536 0.000 1.527 58 E CB -0.263 28.641 29.700 -1.327 0.000 1.424 58 E HN 0.446 nan 8.360 nan 0.000 0.485 59 F N -2.289 116.826 119.950 -1.392 0.000 2.662 59 F HA 0.779 5.858 4.527 0.919 0.000 0.312 59 F C 0.033 175.627 175.800 -0.345 0.000 1.113 59 F CA -1.258 56.250 58.000 -0.819 0.000 0.951 59 F CB 0.754 39.456 39.000 -0.495 0.000 1.344 59 F HN -0.078 nan 8.300 nan 0.000 0.462 60 G N 0.957 109.764 108.800 0.011 0.000 2.887 60 G HA2 0.701 5.212 3.960 0.917 0.000 0.277 60 G HA3 0.701 5.212 3.960 0.917 0.000 0.277 60 G C -1.424 173.574 174.900 0.163 0.000 1.346 60 G CA -1.116 44.039 45.100 0.092 0.000 1.058 60 G HN 0.549 nan 8.290 nan 0.000 0.535 61 M N -0.123 119.614 119.600 0.228 0.000 2.602 61 M HA 0.558 5.588 4.480 0.917 0.000 0.312 61 M C -0.573 175.840 176.300 0.189 0.000 1.181 61 M CA -0.784 54.615 55.300 0.165 0.000 0.910 61 M CB 2.207 34.859 32.600 0.086 0.000 1.723 61 M HN 0.633 nan 8.290 nan 0.000 0.459 62 R N 1.498 122.068 120.500 0.118 0.000 2.713 62 R HA 0.391 5.281 4.340 0.917 0.000 0.282 62 R C -1.213 175.114 176.300 0.044 0.000 1.472 62 R CA -0.225 55.924 56.100 0.082 0.000 1.060 62 R CB 1.114 31.470 30.300 0.093 0.000 1.237 62 R HN 0.795 nan 8.270 nan 0.000 0.484 63 R N 6.171 126.686 120.500 0.025 0.000 2.585 63 R HA 0.288 5.178 4.340 0.917 0.000 0.278 63 R C -0.800 175.489 176.300 -0.019 0.000 1.663 63 R CA -0.413 55.693 56.100 0.010 0.000 1.592 63 R CB 0.562 30.872 30.300 0.016 0.000 1.200 63 R HN 0.501 nan 8.270 nan 0.000 0.611 64 L N 2.118 123.322 121.223 -0.032 0.000 2.439 64 L HA 0.289 5.179 4.340 0.917 0.000 0.269 64 L C 0.841 177.672 176.870 -0.065 0.000 1.179 64 L CA -0.285 54.516 54.840 -0.066 0.000 0.828 64 L CB 0.948 42.954 42.059 -0.089 0.000 1.106 64 L HN 0.521 nan 8.230 nan 0.000 0.467 65 A N 2.075 124.837 122.820 -0.097 0.000 2.546 65 A HA 0.373 5.243 4.320 0.917 0.000 0.243 65 A C 1.250 178.886 177.584 0.085 0.000 1.063 65 A CA 0.593 52.568 52.037 -0.104 0.000 0.757 65 A CB -0.260 18.586 19.000 -0.256 0.000 0.991 65 A HN 1.143 nan 8.150 nan 0.000 0.503 66 G N 1.700 110.604 108.800 0.175 0.000 2.212 66 G HA2 -0.233 4.277 3.960 0.917 0.000 0.266 66 G HA3 -0.233 4.277 3.960 0.917 0.000 0.266 66 G C 0.705 175.719 174.900 0.190 0.000 0.978 66 G CA 1.368 46.669 45.100 0.335 0.000 0.632 66 G HN 2.156 nan 8.290 nan 0.000 0.537 67 T N -1.951 112.659 114.554 0.093 0.000 2.828 67 T HA 0.684 5.584 4.350 0.917 0.000 0.290 67 T C 1.801 176.532 174.700 0.051 0.000 1.019 67 T CA 0.560 62.694 62.100 0.058 0.000 1.031 67 T CB 1.577 70.456 68.868 0.018 0.000 1.001 67 T HN 1.466 nan 8.240 nan 0.000 0.531 68 A N 1.136 123.987 122.820 0.051 0.000 1.986 68 A HA -0.016 4.854 4.320 0.917 0.000 0.220 68 A C 2.357 179.962 177.584 0.035 0.000 1.171 68 A CA 1.462 53.529 52.037 0.051 0.000 0.640 68 A CB -1.101 17.931 19.000 0.053 0.000 0.811 68 A HN 0.870 nan 8.150 nan 0.000 0.451 69 L N -0.728 120.513 121.223 0.030 0.000 2.017 69 L HA -0.214 4.676 4.340 0.917 0.000 0.208 69 L C 2.490 179.331 176.870 -0.049 0.000 1.073 69 L CA 1.834 56.687 54.840 0.022 0.000 0.745 69 L CB -0.459 41.625 42.059 0.042 0.000 0.894 69 L HN 0.454 nan 8.230 nan 0.000 0.432 70 D N -0.143 120.230 120.400 -0.045 0.000 2.116 70 D HA -0.178 5.012 4.640 0.917 0.000 0.193 70 D C 2.039 178.248 176.300 -0.153 0.000 0.998 70 D CA 1.555 55.499 54.000 -0.094 0.000 0.836 70 D CB -0.196 40.569 40.800 -0.058 0.000 0.951 70 D HN 0.273 nan 8.370 nan 0.000 0.449 71 G N 0.148 108.897 108.800 -0.085 0.000 2.440 71 G HA2 -0.200 4.310 3.960 0.917 0.000 0.218 71 G HA3 -0.200 4.310 3.960 0.917 0.000 0.218 71 G C 1.761 176.634 174.900 -0.044 0.000 1.154 71 G CA 1.503 46.578 45.100 -0.041 0.000 0.767 71 G HN 0.470 nan 8.290 nan 0.000 0.552 72 A N 0.328 123.084 122.820 -0.108 0.000 1.883 72 A HA -0.038 4.832 4.320 0.917 0.000 0.217 72 A C 2.333 179.546 177.584 -0.619 0.000 1.186 72 A CA 2.395 54.296 52.037 -0.227 0.000 0.624 72 A CB -0.382 18.541 19.000 -0.128 0.000 0.822 72 A HN 0.429 nan 8.150 nan 0.000 0.444 73 M N -0.153 119.006 119.600 -0.735 0.000 2.132 73 M HA -0.056 4.974 4.480 0.917 0.000 0.263 73 M C 1.973 178.183 176.300 -0.151 0.000 1.065 73 M CA 1.645 56.516 55.300 -0.715 0.000 1.122 73 M CB -0.442 31.903 32.600 -0.424 0.000 1.365 73 M HN 0.363 nan 8.290 nan 0.000 0.411 74 R N 0.201 120.621 120.500 -0.132 0.000 2.096 74 R HA -0.118 4.772 4.340 0.917 0.000 0.235 74 R C 1.717 178.158 176.300 0.235 0.000 1.127 74 R CA 1.563 57.658 56.100 -0.008 0.000 0.968 74 R CB -0.661 29.414 30.300 -0.375 0.000 0.861 74 R HN 0.435 nan 8.270 nan 0.000 0.440 75 D N -0.316 120.205 120.400 0.202 0.000 2.117 75 D HA -0.205 4.985 4.640 0.917 0.000 0.197 75 D C 1.445 177.859 176.300 0.189 0.000 0.987 75 D CA 0.868 54.997 54.000 0.216 0.000 0.829 75 D CB -0.350 40.550 40.800 0.167 0.000 0.961 75 D HN 0.293 nan 8.370 nan 0.000 0.460 76 W N 0.897 122.201 121.300 0.006 0.000 2.333 76 W HA -0.236 4.971 4.660 0.912 0.000 0.316 76 W C 2.166 178.748 176.519 0.104 0.000 1.215 76 W CA 1.280 58.666 57.345 0.068 0.000 1.278 76 W CB -0.739 28.773 29.460 0.088 0.000 1.154 76 W HN -0.047 nan 8.180 nan 0.000 0.486 77 F N 1.105 121.161 119.950 0.176 0.000 2.171 77 F HA -0.221 4.862 4.527 0.927 0.000 0.300 77 F C 2.354 178.082 175.800 -0.120 0.000 1.090 77 F CA 2.547 60.542 58.000 -0.009 0.000 1.293 77 F CB -0.838 38.243 39.000 0.134 0.000 1.013 77 F HN -0.255 nan 8.300 nan 0.000 0.486 78 T N 0.668 115.288 114.554 0.110 0.000 2.652 78 T HA -0.231 4.669 4.350 0.917 0.000 0.267 78 T C 1.834 176.437 174.700 -0.163 0.000 1.039 78 T CA 1.769 63.874 62.100 0.008 0.000 1.153 78 T CB -0.509 68.434 68.868 0.125 0.000 0.863 78 T HN 0.392 nan 8.240 nan 0.000 0.428 79 N N 0.543 119.134 118.700 -0.181 0.000 2.104 79 N HA -0.129 5.161 4.740 0.917 0.000 0.190 79 N C 1.935 177.247 175.510 -0.330 0.000 1.024 79 N CA 1.027 53.944 53.050 -0.221 0.000 0.853 79 N CB -0.068 38.302 38.487 -0.195 0.000 1.008 79 N HN 0.480 nan 8.380 nan 0.000 0.424 80 E N 0.673 120.543 120.200 -0.550 0.000 2.047 80 E HA -0.100 4.800 4.350 0.917 0.000 0.191 80 E C 2.264 178.614 176.600 -0.418 0.000 0.987 80 E CA 0.644 56.703 56.400 -0.568 0.000 0.799 80 E CB -0.313 28.859 29.700 -0.880 0.000 0.752 80 E HN 0.425 nan 8.360 nan 0.000 0.449 81 C N 1.072 120.079 119.300 -0.488 0.000 2.440 81 C HA -0.053 4.957 4.460 0.917 0.000 0.278 81 C C 2.521 177.415 174.990 -0.160 0.000 1.295 81 C CA 0.347 59.164 59.018 -0.336 0.000 1.738 81 C CB -0.755 26.738 27.740 -0.411 0.000 1.987 81 C HN 0.467 nan 8.230 nan 0.000 0.492 82 E N 1.101 121.206 120.200 -0.158 0.000 2.150 82 E HA -0.153 4.747 4.350 0.917 0.000 0.193 82 E C 2.221 178.779 176.600 -0.069 0.000 0.985 82 E CA 1.473 57.822 56.400 -0.084 0.000 0.814 82 E CB -0.140 29.516 29.700 -0.073 0.000 0.752 82 E HN 0.765 nan 8.360 nan 0.000 0.466 83 S N 0.207 115.846 115.700 -0.101 0.000 2.555 83 S HA -0.019 5.001 4.470 0.917 0.000 0.230 83 S C 1.716 176.294 174.600 -0.037 0.000 0.978 83 S CA 0.435 58.592 58.200 -0.072 0.000 0.934 83 S CB -0.105 63.037 63.200 -0.097 0.000 0.766 83 S HN 0.175 nan 8.310 nan 0.000 0.533 84 L N 0.121 121.330 121.223 -0.022 0.000 2.554 84 L HA 0.417 5.307 4.340 0.917 0.000 0.225 84 L C 1.826 178.767 176.870 0.118 0.000 1.104 84 L CA 0.400 55.279 54.840 0.065 0.000 0.866 84 L CB -0.119 41.989 42.059 0.081 0.000 1.047 84 L HN 0.556 nan 8.230 nan 0.000 0.468 85 G N -0.643 108.187 108.800 0.050 0.000 2.168 85 G HA2 -0.209 4.301 3.960 0.917 0.000 0.197 85 G HA3 -0.209 4.301 3.960 0.917 0.000 0.197 85 G C 0.216 175.121 174.900 0.009 0.000 0.997 85 G CA -0.204 44.903 45.100 0.012 0.000 0.658 85 G HN 0.258 nan 8.290 nan 0.000 0.513 86 C N 0.343 119.683 119.300 0.066 0.000 2.580 86 C HA 0.685 5.695 4.460 0.917 0.000 0.371 86 C C 0.851 175.867 174.990 0.043 0.000 1.308 86 C CA -0.552 58.515 59.018 0.081 0.000 2.428 86 C CB 1.151 28.968 27.740 0.129 0.000 2.529 86 C HN 0.588 nan 8.230 nan 0.000 0.657 87 K N 0.732 121.166 120.400 0.058 0.000 2.211 87 K HA 0.528 5.398 4.320 0.917 0.000 0.275 87 K C -1.240 175.414 176.600 0.090 0.000 1.024 87 K CA -0.270 56.050 56.287 0.056 0.000 0.887 87 K CB 0.727 33.255 32.500 0.047 0.000 1.084 87 K HN 0.552 nan 8.250 nan 0.000 0.463 88 V N 5.983 125.949 119.914 0.086 0.000 2.334 88 V HA 0.201 4.871 4.120 0.917 0.000 0.267 88 V C -0.308 175.873 176.094 0.145 0.000 1.040 88 V CA -0.652 61.728 62.300 0.134 0.000 0.866 88 V CB 0.828 32.728 31.823 0.128 0.000 1.019 88 V HN 0.733 nan 8.190 nan 0.000 0.468 89 K N 4.065 124.585 120.400 0.199 0.000 2.201 89 K HA 0.665 5.535 4.320 0.917 0.000 0.278 89 K C -0.868 175.901 176.600 0.282 0.000 1.027 89 K CA -0.537 55.871 56.287 0.201 0.000 0.909 89 K CB 2.088 34.689 32.500 0.168 0.000 1.062 89 K HN 0.405 nan 8.250 nan 0.000 0.465 90 V N 2.832 122.874 119.914 0.213 0.000 2.628 90 V HA 0.166 4.836 4.120 0.917 0.000 0.306 90 V C -0.328 175.897 176.094 0.218 0.000 1.045 90 V CA -0.889 61.552 62.300 0.235 0.000 0.905 90 V CB 1.795 33.721 31.823 0.173 0.000 0.997 90 V HN 0.887 nan 8.190 nan 0.000 0.436 91 D N 3.029 123.586 120.400 0.262 0.000 2.506 91 D HA 0.373 5.563 4.640 0.917 0.000 0.254 91 D C 0.788 177.194 176.300 0.178 0.000 1.089 91 D CA -0.877 53.258 54.000 0.225 0.000 1.050 91 D CB 0.791 41.767 40.800 0.295 0.000 1.221 91 D HN 0.188 nan 8.370 nan 0.000 0.589 92 K N -0.466 120.037 120.400 0.171 0.000 2.127 92 K HA -0.147 4.723 4.320 0.917 0.000 0.208 92 K C 1.450 178.182 176.600 0.220 0.000 1.047 92 K CA 1.032 57.437 56.287 0.198 0.000 0.927 92 K CB -0.383 32.225 32.500 0.180 0.000 0.716 92 K HN 0.380 nan 8.250 nan 0.000 0.450 93 I N -0.295 120.358 120.570 0.139 0.000 3.883 93 I HA 0.085 4.805 4.170 0.917 0.000 0.326 93 I C 0.760 176.784 176.117 -0.155 0.000 1.283 93 I CA 0.623 61.931 61.300 0.013 0.000 1.161 93 I CB 0.241 38.261 38.000 0.033 0.000 1.012 93 I HN 0.424 nan 8.210 nan 0.000 0.421 94 G N 0.655 109.469 108.800 0.023 0.000 2.141 94 G HA2 -0.253 4.257 3.960 0.917 0.000 0.231 94 G HA3 -0.253 4.257 3.960 0.917 0.000 0.231 94 G C 0.045 175.040 174.900 0.158 0.000 0.984 94 G CA -0.092 45.057 45.100 0.081 0.000 0.660 94 G HN 0.348 nan 8.290 nan 0.000 0.525 95 N N 0.369 119.165 118.700 0.159 0.000 2.518 95 N HA 0.542 5.832 4.740 0.917 0.000 0.266 95 N C 0.497 175.952 175.510 -0.091 0.000 1.196 95 N CA 0.541 53.583 53.050 -0.014 0.000 0.947 95 N CB 0.563 39.052 38.487 0.003 0.000 1.098 95 N HN 0.408 nan 8.380 nan 0.000 0.450 96 M N 1.702 121.094 119.600 -0.346 0.000 2.383 96 M HA 0.440 5.470 4.480 0.917 0.000 0.325 96 M C -1.094 174.911 176.300 -0.491 0.000 1.092 96 M CA -0.525 54.667 55.300 -0.181 0.000 0.961 96 M CB 1.346 33.929 32.600 -0.029 0.000 1.672 96 M HN 0.282 nan 8.290 nan 0.000 0.438 97 F N 1.660 121.613 119.950 0.005 0.000 2.500 97 F HA 0.574 5.656 4.527 0.925 0.000 0.349 97 F C 0.079 175.935 175.800 0.094 0.000 1.127 97 F CA -0.943 57.060 58.000 0.006 0.000 0.998 97 F CB 1.285 40.283 39.000 -0.003 0.000 1.237 97 F HN 0.584 nan 8.300 nan 0.000 0.439 98 A N 3.469 126.448 122.820 0.265 0.000 2.310 98 A HA 0.657 5.527 4.320 0.917 0.000 0.300 98 A C -0.587 177.125 177.584 0.214 0.000 1.269 98 A CA -0.441 51.723 52.037 0.212 0.000 0.909 98 A CB 0.111 19.201 19.000 0.150 0.000 1.144 98 A HN 0.503 nan 8.150 nan 0.000 0.540 99 V N 3.989 124.024 119.914 0.202 0.000 2.347 99 V HA 0.200 4.870 4.120 0.917 0.000 0.280 99 V C -0.726 175.505 176.094 0.228 0.000 1.021 99 V CA -0.430 62.000 62.300 0.217 0.000 0.847 99 V CB 0.846 32.773 31.823 0.173 0.000 0.990 99 V HN 0.770 nan 8.190 nan 0.000 0.444 100 Y N 8.471 128.849 120.300 0.131 0.000 2.326 100 Y HA 0.495 5.596 4.550 0.918 0.000 0.337 100 Y C -2.070 173.904 175.900 0.124 0.000 1.023 100 Y CA -2.749 55.429 58.100 0.129 0.000 1.143 100 Y CB 1.828 40.399 38.460 0.185 0.000 1.183 100 Y HN 0.449 nan 8.280 nan 0.000 0.485 101 P HA 0.131 nan 4.420 nan 0.000 0.271 101 P C 0.001 177.213 177.300 -0.147 0.000 1.233 101 P CA 0.239 63.225 63.100 -0.189 0.000 0.764 101 P CB 0.927 32.480 31.700 -0.244 0.000 0.825 102 G N 3.079 111.865 108.800 -0.024 0.000 2.532 102 G HA2 0.161 4.671 3.960 0.917 0.000 0.291 102 G HA3 0.161 4.671 3.960 0.917 0.000 0.291 102 G C 0.795 175.615 174.900 -0.132 0.000 1.349 102 G CA -0.539 44.532 45.100 -0.048 0.000 1.038 102 G HN 0.311 nan 8.290 nan 0.000 0.518 103 K N -0.598 119.677 120.400 -0.207 0.000 2.155 103 K HA 0.012 4.882 4.320 0.917 0.000 0.203 103 K C 0.963 177.430 176.600 -0.222 0.000 1.052 103 K CA 0.952 57.105 56.287 -0.225 0.000 0.948 103 K CB 0.084 32.424 32.500 -0.266 0.000 0.728 103 K HN 0.365 nan 8.250 nan 0.000 0.448 104 N N -0.179 118.341 118.700 -0.301 0.000 2.351 104 N HA 0.079 5.369 4.740 0.917 0.000 0.254 104 N C 0.465 175.956 175.510 -0.032 0.000 1.241 104 N CA 0.431 53.347 53.050 -0.223 0.000 0.883 104 N CB 1.550 39.795 38.487 -0.404 0.000 1.202 104 N HN 0.217 nan 8.380 nan 0.000 0.512 105 G N 1.954 110.754 108.800 -0.000 0.000 2.665 105 G HA2 -0.361 4.149 3.960 0.917 0.000 0.326 105 G HA3 -0.361 4.149 3.960 0.917 0.000 0.326 105 G C 0.542 175.558 174.900 0.193 0.000 1.231 105 G CA 0.746 45.892 45.100 0.077 0.000 0.992 105 G HN 0.799 nan 8.290 nan 0.000 0.549 106 G N -0.547 108.356 108.800 0.171 0.000 2.801 106 G HA2 0.120 4.630 3.960 0.917 0.000 0.244 106 G HA3 0.120 4.630 3.960 0.917 0.000 0.244 106 G C 0.161 175.152 174.900 0.152 0.000 1.385 106 G CA 1.191 46.397 45.100 0.176 0.000 0.894 106 G HN 1.888 nan 8.290 nan 0.000 0.562 107 K N 0.842 121.315 120.400 0.122 0.000 2.326 107 K HA 0.440 5.310 4.320 0.917 0.000 0.275 107 K C -2.332 174.374 176.600 0.176 0.000 1.018 107 K CA -1.191 55.175 56.287 0.132 0.000 0.962 107 K CB 1.488 34.062 32.500 0.123 0.000 0.953 107 K HN 0.438 nan 8.250 nan 0.000 0.475 108 P HA 0.026 nan 4.420 nan 0.000 0.274 108 P C -0.653 176.819 177.300 0.287 0.000 1.231 108 P CA -0.314 62.936 63.100 0.251 0.000 0.790 108 P CB 0.582 32.428 31.700 0.243 0.000 0.951 109 T N 1.500 116.258 114.554 0.340 0.000 2.779 109 T HA 0.413 5.313 4.350 0.917 0.000 0.296 109 T C 0.412 175.312 174.700 0.333 0.000 0.938 109 T CA 0.046 62.377 62.100 0.385 0.000 1.119 109 T CB 0.106 69.264 68.868 0.483 0.000 0.891 109 T HN 0.482 nan 8.240 nan 0.000 0.526 110 A N 3.211 126.217 122.820 0.310 0.000 2.324 110 A HA 0.731 5.601 4.320 0.917 0.000 0.330 110 A C 0.294 178.044 177.584 0.277 0.000 1.165 110 A CA -0.684 51.540 52.037 0.311 0.000 0.813 110 A CB 1.272 20.494 19.000 0.371 0.000 1.197 110 A HN 0.686 nan 8.150 nan 0.000 0.484 111 T N 0.657 115.330 114.554 0.198 0.000 2.881 111 T HA 0.720 5.620 4.350 0.917 0.000 0.290 111 T C -0.177 174.571 174.700 0.079 0.000 1.000 111 T CA 0.275 62.422 62.100 0.079 0.000 0.978 111 T CB 1.157 70.064 68.868 0.066 0.000 0.997 111 T HN 1.705 nan 8.240 nan 0.000 0.443 112 G N 1.712 110.552 108.800 0.067 0.000 2.646 112 G HA2 0.660 5.170 3.960 0.917 0.000 0.291 112 G HA3 0.660 5.170 3.960 0.917 0.000 0.291 112 G C -1.226 173.833 174.900 0.264 0.000 1.445 112 G CA -0.279 44.924 45.100 0.172 0.000 0.814 112 G HN 0.866 nan 8.290 nan 0.000 0.495 113 S N -1.819 114.008 115.700 0.211 0.000 2.930 113 S HA 0.673 5.694 4.470 0.917 0.000 0.306 113 S C -1.591 173.154 174.600 0.240 0.000 1.238 113 S CA -0.382 57.985 58.200 0.279 0.000 1.000 113 S CB 0.570 63.828 63.200 0.097 0.000 1.342 113 S HN 1.316 nan 8.310 nan 0.000 0.575 114 H N -0.171 119.004 119.070 0.174 0.000 2.679 114 H HA 0.716 5.752 4.556 0.800 0.000 0.367 114 H C -0.003 175.323 175.328 -0.003 0.000 1.162 114 H CA -0.891 55.211 56.048 0.090 0.000 1.181 114 H CB 0.676 30.519 29.762 0.135 0.000 1.693 114 H HN 0.363 nan 8.280 nan 0.000 0.538 115 L N 0.405 121.640 121.223 0.020 0.000 2.638 115 L HA 0.096 4.986 4.340 0.917 0.000 0.232 115 L C 0.333 177.216 176.870 0.021 0.000 1.099 115 L CA -0.060 54.750 54.840 -0.050 0.000 0.883 115 L CB 0.069 42.042 42.059 -0.143 0.000 1.136 115 L HN 0.788 nan 8.230 nan 0.000 0.492 116 D N 0.391 120.843 120.400 0.086 0.000 2.329 116 D HA 0.174 5.364 4.640 0.917 0.000 0.246 116 D C 0.033 176.395 176.300 0.102 0.000 1.111 116 D CA -0.004 54.015 54.000 0.032 0.000 0.941 116 D CB 1.890 42.647 40.800 -0.072 0.000 1.169 116 D HN -0.055 nan 8.370 nan 0.000 0.441 117 T N -1.886 112.676 114.554 0.013 0.000 2.883 117 T HA 0.307 5.207 4.350 0.917 0.000 0.284 117 T C 0.210 174.850 174.700 -0.100 0.000 1.041 117 T CA -0.928 61.168 62.100 -0.006 0.000 1.007 117 T CB 1.798 70.670 68.868 0.007 0.000 1.220 117 T HN 0.382 nan 8.240 nan 0.000 0.552 118 Q N 0.354 120.051 119.800 -0.171 0.000 2.318 118 Q HA 0.267 5.157 4.340 0.917 0.000 0.222 118 Q C -1.703 174.231 176.000 -0.111 0.000 1.003 118 Q CA -1.943 53.738 55.803 -0.204 0.000 0.936 118 Q CB 0.771 29.296 28.738 -0.355 0.000 1.204 118 Q HN 0.457 nan 8.270 nan 0.000 0.524 119 P HA -0.104 nan 4.420 nan 0.000 0.218 119 P C -0.652 176.628 177.300 -0.034 0.000 1.149 119 P CA 1.367 64.434 63.100 -0.055 0.000 0.817 119 P CB 0.373 32.039 31.700 -0.057 0.000 0.785 120 E N -0.642 119.490 120.200 -0.114 0.000 2.325 120 E HA 0.619 5.519 4.350 0.917 0.000 0.248 120 E C -0.860 175.594 176.600 -0.243 0.000 0.912 120 E CA -0.565 55.673 56.400 -0.270 0.000 0.782 120 E CB 1.586 30.963 29.700 -0.539 0.000 1.264 120 E HN -0.027 nan 8.360 nan 0.000 0.417 121 A N 1.961 124.763 122.820 -0.031 0.000 2.564 121 A HA 0.897 5.767 4.320 0.917 0.000 0.288 121 A C -0.098 177.566 177.584 0.132 0.000 1.164 121 A CA -0.474 51.581 52.037 0.029 0.000 0.712 121 A CB 1.417 20.412 19.000 -0.009 0.000 1.303 121 A HN 0.515 nan 8.150 nan 0.000 0.418 122 G N -0.832 108.029 108.800 0.102 0.000 2.522 122 G HA2 0.477 4.987 3.960 0.917 0.000 0.304 122 G HA3 0.477 4.987 3.960 0.917 0.000 0.304 122 G C 0.183 175.024 174.900 -0.100 0.000 1.210 122 G CA -0.435 44.702 45.100 0.063 0.000 0.960 122 G HN 0.718 nan 8.290 nan 0.000 0.497 123 K N -0.913 119.259 120.400 -0.380 0.000 2.365 123 K HA 0.031 4.901 4.320 0.917 0.000 0.199 123 K C 1.142 177.377 176.600 -0.607 0.000 1.045 123 K CA 1.192 57.085 56.287 -0.658 0.000 0.962 123 K CB -0.004 31.788 32.500 -1.180 0.000 0.759 123 K HN 0.640 nan 8.250 nan 0.000 0.469 124 Y N -0.624 119.626 120.300 -0.083 0.000 2.483 124 Y HA 0.116 5.210 4.550 0.906 0.000 0.258 124 Y C 0.410 176.203 175.900 -0.179 0.000 1.083 124 Y CA -0.987 57.033 58.100 -0.133 0.000 1.283 124 Y CB 0.264 38.633 38.460 -0.153 0.000 1.178 124 Y HN -0.068 nan 8.280 nan 0.000 0.515 125 D N 0.548 120.952 120.400 0.007 0.000 2.348 125 D HA 0.332 5.522 4.640 0.917 0.000 0.253 125 D C 1.280 177.463 176.300 -0.194 0.000 1.161 125 D CA 1.472 55.436 54.000 -0.060 0.000 0.876 125 D CB 1.022 41.966 40.800 0.240 0.000 1.160 125 D HN 0.452 nan 8.370 nan 0.000 0.459 126 G N 3.931 112.399 108.800 -0.553 0.000 4.148 126 G HA2 -0.406 4.104 3.960 0.917 0.000 0.221 126 G HA3 -0.406 4.104 3.960 0.917 0.000 0.221 126 G C 1.498 176.127 174.900 -0.451 0.000 1.373 126 G CA 0.389 44.916 45.100 -0.954 0.000 0.940 126 G HN 0.584 nan 8.290 nan 0.000 0.610 127 I N 1.127 121.524 120.570 -0.288 0.000 2.194 127 I HA -0.211 4.509 4.170 0.917 0.000 0.246 127 I C 2.690 178.744 176.117 -0.106 0.000 1.093 127 I CA 1.860 63.067 61.300 -0.155 0.000 1.355 127 I CB -0.363 37.568 38.000 -0.114 0.000 1.046 127 I HN 0.408 nan 8.210 nan 0.000 0.413 128 L N 1.190 122.345 121.223 -0.112 0.000 2.012 128 L HA -0.133 4.757 4.340 0.917 0.000 0.210 128 L C 2.361 179.198 176.870 -0.054 0.000 1.073 128 L CA 2.392 57.194 54.840 -0.064 0.000 0.748 128 L CB -1.391 40.624 42.059 -0.075 0.000 0.891 128 L HN 0.218 nan 8.230 nan 0.000 0.431 129 G N -0.794 107.958 108.800 -0.081 0.000 2.480 129 G HA2 -0.303 4.207 3.960 0.917 0.000 0.216 129 G HA3 -0.303 4.207 3.960 0.917 0.000 0.216 129 G C 1.692 176.592 174.900 -0.001 0.000 1.200 129 G CA 1.747 46.837 45.100 -0.017 0.000 0.782 129 G HN 0.494 nan 8.290 nan 0.000 0.554 130 V N 0.377 120.274 119.914 -0.028 0.000 2.307 130 V HA 0.020 4.691 4.120 0.917 0.000 0.245 130 V C 2.659 178.809 176.094 0.092 0.000 1.045 130 V CA 1.770 64.067 62.300 -0.006 0.000 1.024 130 V CB -0.385 31.349 31.823 -0.148 0.000 0.651 130 V HN 0.351 nan 8.190 nan 0.000 0.449 131 L N 0.234 121.500 121.223 0.072 0.000 2.191 131 L HA -0.058 4.832 4.340 0.917 0.000 0.212 131 L C 2.853 179.731 176.870 0.013 0.000 1.103 131 L CA 1.489 56.392 54.840 0.105 0.000 0.769 131 L CB -0.754 41.345 42.059 0.066 0.000 0.908 131 L HN 0.534 nan 8.230 nan 0.000 0.438 132 A N -0.104 122.711 122.820 -0.008 0.000 1.929 132 A HA -0.050 4.820 4.320 0.917 0.000 0.216 132 A C 2.357 179.949 177.584 0.014 0.000 1.176 132 A CA 1.366 53.384 52.037 -0.031 0.000 0.628 132 A CB -0.884 18.156 19.000 0.067 0.000 0.816 132 A HN 0.423 nan 8.150 nan 0.000 0.444 133 G N -0.220 108.604 108.800 0.040 0.000 2.402 133 G HA2 -0.173 4.337 3.960 0.917 0.000 0.216 133 G HA3 -0.173 4.337 3.960 0.917 0.000 0.216 133 G C 1.551 176.440 174.900 -0.019 0.000 1.162 133 G CA 0.862 45.979 45.100 0.028 0.000 0.777 133 G HN 0.401 nan 8.290 nan 0.000 0.539 134 L N 0.099 121.336 121.223 0.024 0.000 1.978 134 L HA -0.182 4.708 4.340 0.917 0.000 0.218 134 L C 2.869 179.649 176.870 -0.150 0.000 1.075 134 L CA 2.351 57.153 54.840 -0.062 0.000 0.767 134 L CB -0.308 41.757 42.059 0.010 0.000 0.890 134 L HN 0.227 nan 8.230 nan 0.000 0.434 135 E N -0.450 119.636 120.200 -0.190 0.000 2.130 135 E HA -0.204 4.696 4.350 0.917 0.000 0.196 135 E C 1.998 178.489 176.600 -0.182 0.000 0.998 135 E CA 1.469 57.672 56.400 -0.328 0.000 0.806 135 E CB -0.390 28.805 29.700 -0.842 0.000 0.738 135 E HN 0.391 nan 8.360 nan 0.000 0.459 136 V N 0.437 120.295 119.914 -0.092 0.000 2.261 136 V HA -0.274 4.396 4.120 0.917 0.000 0.246 136 V C 2.430 178.126 176.094 -0.664 0.000 1.047 136 V CA 1.826 63.961 62.300 -0.275 0.000 1.015 136 V CB -0.500 31.138 31.823 -0.308 0.000 0.642 136 V HN 0.307 nan 8.190 nan 0.000 0.446 137 L N -0.748 120.161 121.223 -0.525 0.000 2.083 137 L HA -0.199 4.691 4.340 0.917 0.000 0.209 137 L C 2.745 179.385 176.870 -0.384 0.000 1.083 137 L CA 1.667 56.144 54.840 -0.605 0.000 0.752 137 L CB -0.734 41.053 42.059 -0.453 0.000 0.899 137 L HN 0.263 nan 8.230 nan 0.000 0.433 138 R N -0.440 119.913 120.500 -0.243 0.000 2.091 138 R HA -0.133 4.757 4.340 0.917 0.000 0.238 138 R C 2.333 178.596 176.300 -0.061 0.000 1.136 138 R CA 1.979 58.002 56.100 -0.130 0.000 0.959 138 R CB -0.482 29.744 30.300 -0.123 0.000 0.856 138 R HN 0.345 nan 8.270 nan 0.000 0.437 139 T N 0.512 115.023 114.554 -0.072 0.000 2.777 139 T HA -0.062 4.838 4.350 0.917 0.000 0.266 139 T C 1.562 176.356 174.700 0.156 0.000 1.040 139 T CA 1.095 63.215 62.100 0.033 0.000 1.141 139 T CB -0.269 68.633 68.868 0.057 0.000 0.868 139 T HN 0.190 nan 8.240 nan 0.000 0.444 140 F N 1.368 121.301 119.950 -0.029 0.000 2.095 140 F HA -0.161 4.918 4.527 0.920 0.000 0.298 140 F C 2.672 178.548 175.800 0.126 0.000 1.104 140 F CA 0.986 59.016 58.000 0.049 0.000 1.232 140 F CB -0.152 38.826 39.000 -0.036 0.000 0.987 140 F HN 0.101 nan 8.300 nan 0.000 0.475 141 K N 0.688 121.249 120.400 0.268 0.000 2.025 141 K HA -0.198 4.672 4.320 0.917 0.000 0.207 141 K C 1.513 178.212 176.600 0.164 0.000 1.049 141 K CA 1.895 58.327 56.287 0.242 0.000 0.933 141 K CB -0.211 32.404 32.500 0.191 0.000 0.714 141 K HN -0.018 nan 8.250 nan 0.000 0.438 142 D N 0.474 120.946 120.400 0.120 0.000 2.203 142 D HA -0.167 5.023 4.640 0.917 0.000 0.199 142 D C 1.144 177.507 176.300 0.105 0.000 0.997 142 D CA 1.031 55.086 54.000 0.092 0.000 0.863 142 D CB -0.058 40.783 40.800 0.069 0.000 0.928 142 D HN 0.282 nan 8.370 nan 0.000 0.458 143 N N -0.144 118.645 118.700 0.148 0.000 2.205 143 N HA 0.005 5.295 4.740 0.917 0.000 0.201 143 N C -0.291 175.315 175.510 0.160 0.000 1.128 143 N CA -0.017 53.121 53.050 0.147 0.000 0.867 143 N CB 0.528 39.113 38.487 0.163 0.000 0.996 143 N HN 0.063 nan 8.380 nan 0.000 0.503 144 N N 0.431 119.232 118.700 0.167 0.000 2.714 144 N HA -0.263 5.027 4.740 0.917 0.000 0.250 144 N C -0.615 174.978 175.510 0.139 0.000 1.117 144 N CA 0.615 53.745 53.050 0.134 0.000 0.719 144 N CB -1.894 36.639 38.487 0.077 0.000 1.081 144 N HN 0.471 nan 8.380 nan 0.000 0.557 145 Y N 0.886 121.212 120.300 0.044 0.000 2.393 145 Y HA 0.346 5.446 4.550 0.917 0.000 0.338 145 Y C 0.195 176.025 175.900 -0.118 0.000 1.029 145 Y CA -0.448 57.614 58.100 -0.063 0.000 1.239 145 Y CB 0.839 39.241 38.460 -0.097 0.000 1.170 145 Y HN -0.069 nan 8.280 nan 0.000 0.515 146 V N 9.391 129.081 119.914 -0.374 0.000 2.350 146 V HA 0.316 4.986 4.120 0.917 0.000 0.276 146 V C -2.026 173.776 176.094 -0.488 0.000 1.028 146 V CA -2.005 60.123 62.300 -0.287 0.000 0.860 146 V CB 0.728 32.414 31.823 -0.229 0.000 0.990 146 V HN 0.713 nan 8.190 nan 0.000 0.453 147 P HA 0.173 nan 4.420 nan 0.000 0.272 147 P C 0.545 177.729 177.300 -0.194 0.000 1.230 147 P CA -0.238 62.723 63.100 -0.232 0.000 0.788 147 P CB 0.840 32.531 31.700 -0.016 0.000 0.949 148 N N 0.058 118.660 118.700 -0.163 0.000 2.149 148 N HA -0.137 5.153 4.740 0.917 0.000 0.188 148 N C 0.232 175.395 175.510 -0.578 0.000 1.019 148 N CA 1.612 54.469 53.050 -0.321 0.000 0.857 148 N CB -0.270 38.091 38.487 -0.211 0.000 0.997 148 N HN 0.538 nan 8.380 nan 0.000 0.426 149 Y N 0.228 120.543 120.300 0.024 0.000 2.605 149 Y HA 0.254 5.354 4.550 0.917 0.000 0.343 149 Y C -0.076 175.895 175.900 0.118 0.000 1.036 149 Y CA -1.319 56.818 58.100 0.061 0.000 1.065 149 Y CB 0.956 39.462 38.460 0.078 0.000 1.288 149 Y HN -0.227 nan 8.280 nan 0.000 0.481 150 D N 0.821 121.397 120.400 0.294 0.000 2.449 150 D HA 0.260 5.450 4.640 0.917 0.000 0.236 150 D C -0.772 175.728 176.300 0.333 0.000 1.149 150 D CA 0.500 54.656 54.000 0.261 0.000 0.878 150 D CB 1.032 41.957 40.800 0.207 0.000 1.198 150 D HN 0.127 nan 8.370 nan 0.000 0.446 151 V N 1.108 121.250 119.914 0.380 0.000 2.735 151 V HA 0.492 5.162 4.120 0.917 0.000 0.310 151 V C -0.076 176.220 176.094 0.337 0.000 1.061 151 V CA -0.701 61.832 62.300 0.387 0.000 0.913 151 V CB 1.921 34.034 31.823 0.483 0.000 1.005 151 V HN 0.933 nan 8.190 nan 0.000 0.428 152 C N 3.185 122.655 119.300 0.283 0.000 2.783 152 C HA 0.881 5.891 4.460 0.917 0.000 0.312 152 C C -0.674 174.432 174.990 0.194 0.000 1.182 152 C CA -0.723 58.445 59.018 0.250 0.000 1.432 152 C CB 0.802 28.711 27.740 0.282 0.000 1.933 152 C HN 0.596 nan 8.230 nan 0.000 0.473 153 V N 3.212 123.225 119.914 0.165 0.000 2.509 153 V HA 0.599 5.269 4.120 0.917 0.000 0.284 153 V C 0.073 176.172 176.094 0.008 0.000 1.047 153 V CA -0.195 62.180 62.300 0.126 0.000 0.952 153 V CB 1.434 33.395 31.823 0.231 0.000 0.988 153 V HN 0.839 nan 8.190 nan 0.000 0.469 154 V N 5.210 125.019 119.914 -0.176 0.000 2.448 154 V HA 0.427 5.097 4.120 0.917 0.000 0.295 154 V C -0.246 175.434 176.094 -0.691 0.000 1.025 154 V CA -0.641 61.280 62.300 -0.631 0.000 0.859 154 V CB 1.995 33.240 31.823 -0.963 0.000 0.988 154 V HN 0.598 nan 8.190 nan 0.000 0.431 155 V N 3.970 123.424 119.914 -0.767 0.000 2.333 155 V HA 0.349 5.020 4.120 0.917 0.000 0.274 155 V C -0.683 175.093 176.094 -0.530 0.000 1.028 155 V CA -0.631 61.324 62.300 -0.575 0.000 0.851 155 V CB 0.816 32.315 31.823 -0.541 0.000 1.000 155 V HN 0.887 nan 8.190 nan 0.000 0.456 156 W N 4.161 125.393 121.300 -0.113 0.000 2.322 156 W HA 0.474 5.680 4.660 0.909 0.000 0.307 156 W C 0.204 176.753 176.519 0.050 0.000 1.220 156 W CA -0.728 56.595 57.345 -0.036 0.000 1.210 156 W CB 0.673 30.132 29.460 -0.002 0.000 1.223 156 W HN 0.562 nan 8.180 nan 0.000 0.511 157 F N 4.796 124.862 119.950 0.194 0.000 2.572 157 F HA 0.006 5.087 4.527 0.923 0.000 0.370 157 F C 1.113 177.002 175.800 0.148 0.000 1.103 157 F CA -0.071 58.005 58.000 0.127 0.000 1.286 157 F CB 0.348 39.416 39.000 0.114 0.000 1.105 157 F HN 0.522 nan 8.300 nan 0.000 0.583 158 N N 3.539 121.722 118.700 -0.861 0.000 2.652 158 N HA -0.264 5.026 4.740 0.917 0.000 0.281 158 N C 0.874 176.269 175.510 -0.191 0.000 1.084 158 N CA 1.085 53.758 53.050 -0.628 0.000 0.775 158 N CB -0.460 37.532 38.487 -0.825 0.000 0.923 158 N HN 0.847 nan 8.380 nan 0.000 0.558 159 E N 0.858 120.967 120.200 -0.153 0.000 2.076 159 E HA -0.119 4.781 4.350 0.917 0.000 0.190 159 E C 0.719 177.209 176.600 -0.182 0.000 0.979 159 E CA 0.786 57.101 56.400 -0.143 0.000 0.807 159 E CB 0.161 29.721 29.700 -0.234 0.000 0.761 159 E HN 0.590 nan 8.360 nan 0.000 0.454 160 E N -0.046 120.009 120.200 -0.242 0.000 2.150 160 E HA -0.088 4.812 4.350 0.917 0.000 0.193 160 E C 1.223 177.774 176.600 -0.081 0.000 0.985 160 E CA 1.005 57.295 56.400 -0.183 0.000 0.814 160 E CB -0.308 29.262 29.700 -0.217 0.000 0.752 160 E HN 0.472 nan 8.360 nan 0.000 0.466 161 G N 0.551 109.319 108.800 -0.054 0.000 2.176 161 G HA2 -0.316 4.194 3.960 0.917 0.000 0.252 161 G HA3 -0.316 4.194 3.960 0.917 0.000 0.252 161 G C 0.962 175.862 174.900 0.001 0.000 1.024 161 G CA 0.908 46.015 45.100 0.012 0.000 0.755 161 G HN 0.495 nan 8.290 nan 0.000 0.507 162 A N -0.067 122.724 122.820 -0.050 0.000 1.850 162 A HA 0.355 5.225 4.320 0.917 0.000 0.212 162 A C 2.147 179.676 177.584 -0.092 0.000 1.208 162 A CA 1.959 53.956 52.037 -0.067 0.000 0.609 162 A CB -0.276 18.665 19.000 -0.100 0.000 0.860 162 A HN 0.639 nan 8.150 nan 0.000 0.448 163 R N -1.786 118.614 120.500 -0.167 0.000 2.090 163 R HA 0.068 4.958 4.340 0.917 0.000 0.228 163 R C -0.722 175.298 176.300 -0.466 0.000 1.110 163 R CA 0.700 56.588 56.100 -0.353 0.000 0.973 163 R CB -0.127 29.873 30.300 -0.499 0.000 0.869 163 R HN 0.380 nan 8.270 nan 0.000 0.440 164 F N 0.053 120.015 119.950 0.020 0.000 2.449 164 F HA 0.463 5.536 4.527 0.910 0.000 0.342 164 F C 0.181 176.010 175.800 0.047 0.000 1.127 164 F CA -1.239 56.796 58.000 0.058 0.000 0.975 164 F CB 1.992 41.059 39.000 0.111 0.000 1.146 164 F HN -0.027 nan 8.300 nan 0.000 0.444 165 A N 3.974 126.923 122.820 0.216 0.000 3.051 165 A HA 0.430 5.300 4.320 0.917 0.000 0.257 165 A C 0.140 177.800 177.584 0.128 0.000 1.785 165 A CA 0.046 52.163 52.037 0.133 0.000 1.420 165 A CB -0.733 18.330 19.000 0.105 0.000 1.063 165 A HN 0.641 nan 8.150 nan 0.000 0.630 166 R N 0.267 120.847 120.500 0.134 0.000 2.658 166 R HA 0.312 5.202 4.340 0.917 0.000 0.287 166 R C -0.604 175.751 176.300 0.091 0.000 1.209 166 R CA 0.307 56.471 56.100 0.106 0.000 1.046 166 R CB 0.329 30.698 30.300 0.115 0.000 1.247 166 R HN 0.331 nan 8.270 nan 0.000 0.405 167 S N 1.736 117.470 115.700 0.057 0.000 2.617 167 S HA 0.326 5.346 4.470 0.917 0.000 0.269 167 S C 0.341 174.959 174.600 0.031 0.000 1.292 167 S CA 0.147 58.366 58.200 0.031 0.000 1.010 167 S CB 1.061 64.270 63.200 0.015 0.000 0.944 167 S HN 1.017 nan 8.310 nan 0.000 0.536 168 C N 1.126 120.435 119.300 0.014 0.000 4.356 168 C HA -0.161 4.849 4.460 0.917 0.000 0.296 168 C C 1.876 176.918 174.990 0.087 0.000 1.424 168 C CA 0.648 59.679 59.018 0.022 0.000 2.000 168 C CB -3.457 24.271 27.740 -0.019 0.000 1.262 168 C HN 1.074 nan 8.230 nan 0.000 0.789 169 T N 0.638 115.278 114.554 0.143 0.000 2.635 169 T HA -0.153 4.747 4.350 0.917 0.000 0.267 169 T C 2.098 176.980 174.700 0.304 0.000 1.040 169 T CA 2.184 64.424 62.100 0.234 0.000 1.156 169 T CB -0.392 68.684 68.868 0.347 0.000 0.863 169 T HN 0.920 nan 8.240 nan 0.000 0.430 170 G N 1.778 110.840 108.800 0.438 0.000 2.553 170 G HA2 -0.291 4.219 3.960 0.917 0.000 0.218 170 G HA3 -0.291 4.219 3.960 0.917 0.000 0.218 170 G C 1.917 177.062 174.900 0.408 0.000 1.195 170 G CA 1.761 47.151 45.100 0.484 0.000 0.779 170 G HN 0.660 nan 8.290 nan 0.000 0.577 171 S N -0.145 115.672 115.700 0.194 0.000 2.436 171 S HA 0.056 5.076 4.470 0.917 0.000 0.228 171 S C 2.362 176.996 174.600 0.057 0.000 1.014 171 S CA 1.293 59.409 58.200 -0.141 0.000 0.950 171 S CB 0.002 62.625 63.200 -0.962 0.000 0.784 171 S HN 0.229 nan 8.310 nan 0.000 0.504 172 S N 1.467 117.218 115.700 0.086 0.000 2.402 172 S HA 0.026 5.046 4.470 0.917 0.000 0.229 172 S C 1.870 176.565 174.600 0.157 0.000 1.021 172 S CA 0.966 59.229 58.200 0.105 0.000 0.974 172 S CB -0.404 62.841 63.200 0.076 0.000 0.800 172 S HN 0.413 nan 8.310 nan 0.000 0.484 173 V N -0.011 120.016 119.914 0.187 0.000 2.323 173 V HA -0.138 4.532 4.120 0.917 0.000 0.244 173 V C 1.824 178.081 176.094 0.271 0.000 1.041 173 V CA 1.500 63.897 62.300 0.163 0.000 1.025 173 V CB -0.607 31.290 31.823 0.124 0.000 0.656 173 V HN 0.688 nan 8.190 nan 0.000 0.451 174 W N 1.679 123.101 121.300 0.202 0.000 2.338 174 W HA -0.255 4.962 4.660 0.928 0.000 0.304 174 W C 2.583 179.274 176.519 0.288 0.000 1.212 174 W CA 2.042 59.562 57.345 0.291 0.000 1.264 174 W CB -0.157 29.542 29.460 0.398 0.000 1.142 174 W HN 0.345 nan 8.180 nan 0.000 0.512 175 S N -1.287 114.608 115.700 0.324 0.000 2.671 175 S HA 0.002 5.022 4.470 0.917 0.000 0.220 175 S C 0.357 175.053 174.600 0.161 0.000 0.951 175 S CA 0.724 58.931 58.200 0.013 0.000 0.932 175 S CB -1.207 62.104 63.200 0.185 0.000 0.777 175 S HN 0.585 nan 8.310 nan 0.000 0.508 176 H N -0.620 118.481 119.070 0.051 0.000 2.921 176 H HA -0.191 4.914 4.556 0.914 0.000 0.281 176 H C 0.400 175.766 175.328 0.063 0.000 1.165 176 H CA 0.692 56.779 56.048 0.066 0.000 1.151 176 H CB -1.602 28.222 29.762 0.104 0.000 1.311 176 H HN 0.577 nan 8.280 nan 0.000 0.361 177 D N 0.337 120.837 120.400 0.166 0.000 2.317 177 D HA 0.110 5.300 4.640 0.917 0.000 0.211 177 D C 0.317 176.655 176.300 0.064 0.000 0.966 177 D CA 0.433 54.491 54.000 0.097 0.000 0.876 177 D CB 0.437 41.284 40.800 0.078 0.000 0.927 177 D HN 0.234 nan 8.370 nan 0.000 0.519 178 L N 0.378 121.637 121.223 0.060 0.000 2.505 178 L HA 0.366 5.256 4.340 0.917 0.000 0.266 178 L C -0.781 176.079 176.870 -0.018 0.000 0.954 178 L CA -0.725 54.131 54.840 0.026 0.000 0.852 178 L CB 1.619 43.703 42.059 0.042 0.000 1.282 178 L HN -0.051 nan 8.230 nan 0.000 0.403 179 S N 3.566 119.239 115.700 -0.046 0.000 2.562 179 S HA 0.200 5.220 4.470 0.917 0.000 0.281 179 S C 1.112 175.629 174.600 -0.137 0.000 1.333 179 S CA -0.233 57.906 58.200 -0.102 0.000 1.052 179 S CB 0.919 64.069 63.200 -0.084 0.000 0.884 179 S HN 0.842 nan 8.310 nan 0.000 0.506 180 L N 1.517 122.610 121.223 -0.217 0.000 2.042 180 L HA -0.046 4.844 4.340 0.917 0.000 0.210 180 L C 2.171 178.757 176.870 -0.474 0.000 1.076 180 L CA 1.989 56.605 54.840 -0.373 0.000 0.749 180 L CB -1.058 40.747 42.059 -0.424 0.000 0.893 180 L HN 0.799 nan 8.230 nan 0.000 0.432 181 E N -0.336 119.693 120.200 -0.284 0.000 2.150 181 E HA -0.218 4.682 4.350 0.917 0.000 0.193 181 E C 2.074 178.650 176.600 -0.040 0.000 0.985 181 E CA 1.218 57.536 56.400 -0.137 0.000 0.814 181 E CB -0.178 29.482 29.700 -0.066 0.000 0.752 181 E HN 0.696 nan 8.360 nan 0.000 0.466 182 E N 0.436 120.607 120.200 -0.047 0.000 2.051 182 E HA -0.204 4.696 4.350 0.917 0.000 0.192 182 E C 1.989 178.602 176.600 0.022 0.000 0.991 182 E CA 1.131 57.529 56.400 -0.002 0.000 0.799 182 E CB -0.133 29.566 29.700 -0.001 0.000 0.748 182 E HN 0.228 nan 8.360 nan 0.000 0.449 183 A N 0.545 123.360 122.820 -0.008 0.000 1.883 183 A HA -0.208 4.662 4.320 0.917 0.000 0.217 183 A C 2.052 179.697 177.584 0.103 0.000 1.186 183 A CA 1.579 53.633 52.037 0.028 0.000 0.624 183 A CB -1.093 17.901 19.000 -0.011 0.000 0.822 183 A HN 0.472 nan 8.150 nan 0.000 0.444 184 Y N 0.009 120.299 120.300 -0.016 0.000 2.298 184 Y HA -0.113 4.986 4.550 0.915 0.000 0.287 184 Y C 2.583 178.483 175.900 0.000 0.000 1.164 184 Y CA 0.559 58.665 58.100 0.010 0.000 1.229 184 Y CB -1.150 37.339 38.460 0.049 0.000 0.977 184 Y HN 0.335 nan 8.280 nan 0.000 0.538 185 G N -1.023 107.871 108.800 0.157 0.000 3.042 185 G HA2 0.160 4.670 3.960 0.917 0.000 0.212 185 G HA3 0.160 4.670 3.960 0.917 0.000 0.212 185 G C 0.445 175.398 174.900 0.089 0.000 1.166 185 G CA -0.285 44.874 45.100 0.098 0.000 0.767 185 G HN 0.110 nan 8.290 nan 0.000 0.546 186 L N 1.752 123.022 121.223 0.079 0.000 2.416 186 L HA 0.320 5.210 4.340 0.917 0.000 0.272 186 L C 0.289 177.281 176.870 0.202 0.000 1.161 186 L CA -0.323 54.588 54.840 0.118 0.000 0.845 186 L CB 1.045 43.169 42.059 0.110 0.000 1.119 186 L HN 0.034 nan 8.230 nan 0.000 0.464 187 M N 1.348 121.106 119.600 0.265 0.000 2.367 187 M HA 0.254 5.284 4.480 0.917 0.000 0.339 187 M C 0.147 176.679 176.300 0.387 0.000 1.177 187 M CA -0.579 54.906 55.300 0.308 0.000 1.068 187 M CB 1.497 34.203 32.600 0.176 0.000 1.602 187 M HN 0.455 nan 8.290 nan 0.000 0.457 188 S N 1.352 117.231 115.700 0.298 0.000 2.544 188 S HA 0.203 5.223 4.470 0.917 0.000 0.290 188 S C 0.170 174.758 174.600 -0.019 0.000 1.276 188 S CA -0.679 57.501 58.200 -0.034 0.000 1.075 188 S CB -0.161 62.999 63.200 -0.066 0.000 0.849 188 S HN 0.467 nan 8.310 nan 0.000 0.494 189 V N 3.496 123.362 119.914 -0.081 0.000 2.470 189 V HA 0.433 5.103 4.120 0.917 0.000 0.276 189 V C 1.306 177.375 176.094 -0.041 0.000 1.040 189 V CA 0.589 62.870 62.300 -0.031 0.000 1.008 189 V CB 0.093 31.901 31.823 -0.026 0.000 0.990 189 V HN 1.262 nan 8.190 nan 0.000 0.477 190 G N 4.117 112.909 108.800 -0.013 0.000 2.323 190 G HA2 -0.221 4.289 3.960 0.917 0.000 0.292 190 G HA3 -0.221 4.289 3.960 0.917 0.000 0.292 190 G C -0.047 174.843 174.900 -0.017 0.000 1.040 190 G CA 0.249 45.342 45.100 -0.011 0.000 0.942 190 G HN 0.742 nan 8.290 nan 0.000 0.506 191 E N -0.900 119.292 120.200 -0.014 0.000 2.195 191 E HA 0.365 5.265 4.350 0.917 0.000 0.271 191 E C 0.532 177.134 176.600 0.004 0.000 0.923 191 E CA -0.778 55.614 56.400 -0.012 0.000 0.790 191 E CB 1.290 30.978 29.700 -0.021 0.000 1.155 191 E HN 0.121 nan 8.360 nan 0.000 0.402 192 D N 1.473 121.876 120.400 0.006 0.000 2.106 192 D HA -0.166 5.024 4.640 0.917 0.000 0.191 192 D C 0.437 176.748 176.300 0.018 0.000 0.997 192 D CA 1.612 55.619 54.000 0.011 0.000 0.834 192 D CB 0.238 41.044 40.800 0.010 0.000 0.956 192 D HN 0.112 nan 8.370 nan 0.000 0.448 193 K N 0.705 121.118 120.400 0.022 0.000 2.432 193 K HA 0.252 5.122 4.320 0.917 0.000 0.226 193 K C -2.666 173.960 176.600 0.042 0.000 1.057 193 K CA -1.781 54.525 56.287 0.031 0.000 1.034 193 K CB 1.086 33.605 32.500 0.031 0.000 1.561 193 K HN -0.073 nan 8.250 nan 0.000 0.492 194 P HA -0.017 nan 4.420 nan 0.000 0.268 194 P C -0.987 176.373 177.300 0.101 0.000 1.205 194 P CA 0.046 63.187 63.100 0.068 0.000 0.771 194 P CB 0.707 32.449 31.700 0.070 0.000 0.858 195 E N 0.186 120.476 120.200 0.150 0.000 2.378 195 E HA 0.603 5.503 4.350 0.917 0.000 0.265 195 E C -0.863 175.915 176.600 0.296 0.000 0.932 195 E CA -1.099 55.415 56.400 0.190 0.000 0.795 195 E CB 1.264 31.070 29.700 0.177 0.000 1.296 195 E HN 0.334 nan 8.360 nan 0.000 0.438 196 S N 0.029 115.862 115.700 0.223 0.000 2.616 196 S HA 0.168 5.188 4.470 0.917 0.000 0.277 196 S C 1.218 175.855 174.600 0.061 0.000 1.234 196 S CA -0.725 57.577 58.200 0.170 0.000 1.028 196 S CB 1.471 64.736 63.200 0.110 0.000 0.988 196 S HN 0.435 nan 8.310 nan 0.000 0.522 197 V N 1.669 121.396 119.914 -0.311 0.000 2.277 197 V HA -0.271 4.399 4.120 0.917 0.000 0.253 197 V C 1.959 177.932 176.094 -0.202 0.000 1.067 197 V CA 2.708 64.679 62.300 -0.548 0.000 1.047 197 V CB -1.425 30.094 31.823 -0.507 0.000 0.649 197 V HN 0.963 nan 8.190 nan 0.000 0.447 198 Y N 1.064 121.219 120.300 -0.243 0.000 2.097 198 Y HA -0.282 4.818 4.550 0.917 0.000 0.282 198 Y C 2.524 178.308 175.900 -0.194 0.000 1.152 198 Y CA 2.232 60.109 58.100 -0.370 0.000 1.136 198 Y CB -0.383 37.760 38.460 -0.529 0.000 0.975 198 Y HN 0.329 nan 8.280 nan 0.000 0.498 199 D N -0.487 119.975 120.400 0.103 0.000 2.126 199 D HA -0.217 4.973 4.640 0.917 0.000 0.190 199 D C 2.380 178.700 176.300 0.033 0.000 1.001 199 D CA 1.872 55.926 54.000 0.089 0.000 0.841 199 D CB -0.620 40.255 40.800 0.125 0.000 0.949 199 D HN 0.325 nan 8.370 nan 0.000 0.446 200 S N 0.326 116.084 115.700 0.096 0.000 2.369 200 S HA -0.160 4.860 4.470 0.917 0.000 0.225 200 S C 2.236 176.877 174.600 0.069 0.000 1.043 200 S CA 0.827 59.122 58.200 0.157 0.000 1.074 200 S CB -0.469 62.949 63.200 0.363 0.000 0.962 200 S HN 0.244 nan 8.310 nan 0.000 0.433 201 L N 1.174 122.372 121.223 -0.042 0.000 2.083 201 L HA -0.123 4.767 4.340 0.917 0.000 0.209 201 L C 2.609 179.393 176.870 -0.144 0.000 1.083 201 L CA 1.217 55.998 54.840 -0.097 0.000 0.752 201 L CB -0.400 41.492 42.059 -0.279 0.000 0.899 201 L HN 0.270 nan 8.230 nan 0.000 0.433 202 K N 0.086 120.324 120.400 -0.270 0.000 2.057 202 K HA -0.158 4.712 4.320 0.917 0.000 0.206 202 K C 1.887 178.447 176.600 -0.067 0.000 1.050 202 K CA 1.127 57.280 56.287 -0.222 0.000 0.935 202 K CB 0.020 32.383 32.500 -0.228 0.000 0.715 202 K HN 0.314 nan 8.250 nan 0.000 0.439 203 N N 1.355 120.046 118.700 -0.016 0.000 2.149 203 N HA -0.169 5.121 4.740 0.917 0.000 0.188 203 N C 1.812 177.352 175.510 0.050 0.000 1.019 203 N CA 1.603 54.669 53.050 0.028 0.000 0.857 203 N CB -0.149 38.369 38.487 0.052 0.000 0.997 203 N HN 0.455 nan 8.380 nan 0.000 0.426 204 I N -3.927 116.694 120.570 0.085 0.000 3.883 204 I HA 0.370 5.090 4.170 0.917 0.000 0.326 204 I C 0.886 177.114 176.117 0.185 0.000 1.283 204 I CA 0.145 61.539 61.300 0.158 0.000 1.161 204 I CB -0.019 38.100 38.000 0.199 0.000 1.012 204 I HN -0.051 nan 8.210 nan 0.000 0.421 205 G N 1.411 110.244 108.800 0.055 0.000 2.225 205 G HA2 -0.312 4.198 3.960 0.917 0.000 0.264 205 G HA3 -0.312 4.198 3.960 0.917 0.000 0.264 205 G C -0.241 174.504 174.900 -0.258 0.000 1.060 205 G CA 0.219 45.262 45.100 -0.094 0.000 0.833 205 G HN 0.575 nan 8.290 nan 0.000 0.498 206 Y N -0.942 119.324 120.300 -0.056 0.000 2.699 206 Y HA 0.503 5.606 4.550 0.922 0.000 0.282 206 Y C 1.090 176.930 175.900 -0.100 0.000 1.058 206 Y CA -0.820 57.253 58.100 -0.044 0.000 1.194 206 Y CB 0.580 39.040 38.460 0.000 0.000 1.193 206 Y HN 0.286 nan 8.280 nan 0.000 0.562 207 I N 1.278 121.799 120.570 -0.081 0.000 2.269 207 I HA 0.285 5.005 4.170 0.917 0.000 0.293 207 I C 1.079 177.179 176.117 -0.029 0.000 1.106 207 I CA 0.030 61.264 61.300 -0.110 0.000 1.248 207 I CB 0.256 38.091 38.000 -0.276 0.000 1.444 207 I HN 0.327 nan 8.210 nan 0.000 0.497 208 G N 3.364 112.187 108.800 0.038 0.000 2.616 208 G HA2 0.123 4.633 3.960 0.917 0.000 0.268 208 G HA3 0.123 4.633 3.960 0.917 0.000 0.268 208 G C 0.099 175.039 174.900 0.067 0.000 1.213 208 G CA -0.258 44.875 45.100 0.055 0.000 0.926 208 G HN 0.542 nan 8.290 nan 0.000 0.523 209 D N -1.524 118.911 120.400 0.059 0.000 2.392 209 D HA 0.113 5.303 4.640 0.917 0.000 0.206 209 D C 1.562 177.898 176.300 0.060 0.000 1.046 209 D CA 0.421 54.454 54.000 0.054 0.000 0.865 209 D CB 0.477 41.297 40.800 0.034 0.000 0.969 209 D HN 0.451 nan 8.370 nan 0.000 0.509 210 T N 0.304 114.901 114.554 0.073 0.000 2.897 210 T HA 0.404 5.304 4.350 0.917 0.000 0.294 210 T C -2.727 172.025 174.700 0.086 0.000 1.004 210 T CA -1.920 60.218 62.100 0.064 0.000 1.106 210 T CB 1.641 70.537 68.868 0.048 0.000 0.949 210 T HN -0.279 nan 8.240 nan 0.000 0.520 211 P HA 0.321 nan 4.420 nan 0.000 0.272 211 P C -0.923 176.452 177.300 0.124 0.000 1.223 211 P CA -0.466 62.674 63.100 0.066 0.000 0.784 211 P CB 0.400 32.112 31.700 0.020 0.000 0.923 212 A N 1.488 124.389 122.820 0.134 0.000 3.094 212 A HA 0.491 5.361 4.320 0.917 0.000 0.288 212 A C 0.102 177.794 177.584 0.180 0.000 1.519 212 A CA 0.126 52.314 52.037 0.250 0.000 1.227 212 A CB -0.847 18.283 19.000 0.217 0.000 1.175 212 A HN 0.370 nan 8.150 nan 0.000 0.568 213 S N 0.292 116.055 115.700 0.104 0.000 2.603 213 S HA 0.389 5.409 4.470 0.917 0.000 0.274 213 S C 0.322 174.626 174.600 -0.492 0.000 1.168 213 S CA -0.509 57.665 58.200 -0.044 0.000 0.963 213 S CB 0.484 63.710 63.200 0.044 0.000 1.078 213 S HN 0.928 nan 8.310 nan 0.000 0.477 214 Y N 4.006 123.611 120.300 -1.159 0.000 2.574 214 Y HA 0.280 5.382 4.550 0.920 0.000 0.294 214 Y C 1.388 176.919 175.900 -0.614 0.000 1.142 214 Y CA 1.032 58.238 58.100 -1.491 0.000 1.314 214 Y CB -0.193 36.967 38.460 -2.166 0.000 0.991 214 Y HN 0.558 nan 8.280 nan 0.000 0.555 215 K N 0.199 119.930 120.400 -1.114 0.000 2.314 215 K HA -0.000 4.870 4.320 0.917 0.000 0.198 215 K C 1.407 177.807 176.600 -0.334 0.000 1.045 215 K CA 0.886 56.723 56.287 -0.749 0.000 0.988 215 K CB 0.158 32.193 32.500 -0.775 0.000 0.783 215 K HN 0.420 nan 8.250 nan 0.000 0.484 216 E N 0.575 120.630 120.200 -0.242 0.000 2.175 216 E HA -0.022 4.878 4.350 0.917 0.000 0.195 216 E C 0.326 176.888 176.600 -0.063 0.000 0.934 216 E CA 0.444 56.776 56.400 -0.114 0.000 0.870 216 E CB -0.029 29.629 29.700 -0.071 0.000 0.838 216 E HN 0.029 nan 8.360 nan 0.000 0.474 217 N N 2.364 121.047 118.700 -0.029 0.000 2.699 217 N HA 0.046 5.336 4.740 0.917 0.000 0.232 217 N C -1.038 174.570 175.510 0.163 0.000 1.027 217 N CA 0.018 53.075 53.050 0.011 0.000 0.920 217 N CB 0.432 38.889 38.487 -0.049 0.000 1.148 217 N HN -0.036 nan 8.380 nan 0.000 0.509 218 E N 2.498 122.770 120.200 0.120 0.000 2.313 218 E HA 0.385 5.285 4.350 0.917 0.000 0.272 218 E C 0.143 176.910 176.600 0.279 0.000 1.038 218 E CA -0.654 55.885 56.400 0.232 0.000 0.863 218 E CB 1.698 31.477 29.700 0.131 0.000 1.060 218 E HN 0.579 nan 8.360 nan 0.000 0.402 219 I N -1.923 118.889 120.570 0.405 0.000 2.785 219 I HA 0.356 5.076 4.170 0.917 0.000 0.302 219 I C -0.022 176.270 176.117 0.292 0.000 1.069 219 I CA -0.738 60.759 61.300 0.330 0.000 1.045 219 I CB 2.140 40.351 38.000 0.352 0.000 1.236 219 I HN 0.355 nan 8.210 nan 0.000 0.429 220 D N 2.683 123.233 120.400 0.251 0.000 2.183 220 D HA 0.367 5.557 4.640 0.917 0.000 0.205 220 D C 0.460 176.876 176.300 0.193 0.000 0.962 220 D CA 1.149 55.290 54.000 0.235 0.000 0.849 220 D CB 0.499 41.461 40.800 0.269 0.000 0.978 220 D HN 0.835 nan 8.370 nan 0.000 0.488 221 A N -1.351 121.539 122.820 0.115 0.000 2.581 221 A HA 0.456 5.326 4.320 0.917 0.000 0.290 221 A C -1.676 175.894 177.584 -0.023 0.000 1.119 221 A CA -0.639 51.322 52.037 -0.127 0.000 0.670 221 A CB 1.108 19.703 19.000 -0.674 0.000 1.280 221 A HN 0.254 nan 8.150 nan 0.000 0.425 222 H N 0.349 119.231 119.070 -0.313 0.000 3.013 222 H HA 0.558 5.648 4.556 0.890 0.000 0.326 222 H C -1.989 173.120 175.328 -0.365 0.000 0.973 222 H CA -0.256 55.686 56.048 -0.177 0.000 1.369 222 H CB 0.689 30.429 29.762 -0.036 0.000 1.598 222 H HN 0.455 nan 8.280 nan 0.000 0.518 223 F N 2.873 122.569 119.950 -0.423 0.000 2.443 223 F HA 0.261 5.334 4.527 0.910 0.000 0.335 223 F C 0.326 175.831 175.800 -0.492 0.000 1.104 223 F CA -0.520 57.236 58.000 -0.407 0.000 1.013 223 F CB 1.812 40.667 39.000 -0.242 0.000 1.136 223 F HN 0.511 nan 8.300 nan 0.000 0.470 224 E N 3.825 123.882 120.200 -0.239 0.000 2.241 224 E HA 0.409 5.309 4.350 0.917 0.000 0.263 224 E C -1.913 174.655 176.600 -0.053 0.000 0.882 224 E CA -1.022 55.281 56.400 -0.161 0.000 0.769 224 E CB 1.660 31.260 29.700 -0.166 0.000 1.185 224 E HN 0.569 nan 8.360 nan 0.000 0.415 225 L N 5.365 126.599 121.223 0.019 0.000 2.276 225 L HA 0.464 5.354 4.340 0.917 0.000 0.286 225 L C -1.336 175.616 176.870 0.137 0.000 1.061 225 L CA 0.001 54.878 54.840 0.063 0.000 0.807 225 L CB 0.961 43.047 42.059 0.043 0.000 1.177 225 L HN 0.651 nan 8.230 nan 0.000 0.429 226 H N 4.668 123.793 119.070 0.092 0.000 3.046 226 H HA 0.380 5.789 4.556 1.421 0.000 0.363 226 H C -0.787 174.560 175.328 0.032 0.000 1.203 226 H CA -0.599 55.493 56.048 0.073 0.000 1.169 226 H CB 2.072 31.869 29.762 0.058 0.000 1.851 226 H HN 0.807 nan 8.280 nan 0.000 0.546 227 I N -0.041 120.460 120.570 -0.116 0.000 2.836 227 I HA 0.076 4.796 4.170 0.917 0.000 0.285 227 I C 1.366 177.249 176.117 -0.390 0.000 1.174 227 I CA 0.001 61.203 61.300 -0.165 0.000 1.405 227 I CB 0.846 38.757 38.000 -0.150 0.000 1.385 227 I HN 0.665 nan 8.210 nan 0.000 0.594 228 E N 2.900 122.789 120.200 -0.518 0.000 2.153 228 E HA -0.224 4.676 4.350 0.917 0.000 0.194 228 E C 0.629 176.921 176.600 -0.513 0.000 0.988 228 E CA 1.308 57.199 56.400 -0.847 0.000 0.811 228 E CB 0.044 29.542 29.700 -0.337 0.000 0.746 228 E HN 0.879 nan 8.360 nan 0.000 0.466 229 Q N -1.579 118.080 119.800 -0.235 0.000 2.468 229 Q HA -0.204 4.686 4.340 0.917 0.000 0.256 229 Q C -0.050 175.896 176.000 -0.090 0.000 0.984 229 Q CA 0.506 56.242 55.803 -0.112 0.000 1.110 229 Q CB -1.569 27.126 28.738 -0.071 0.000 1.527 229 Q HN 0.362 nan 8.270 nan 0.000 0.535 230 G N -0.985 107.762 108.800 -0.088 0.000 2.708 230 G HA2 0.572 5.082 3.960 0.917 0.000 0.289 230 G HA3 0.572 5.082 3.960 0.917 0.000 0.289 230 G C -2.862 172.022 174.900 -0.026 0.000 1.416 230 G CA -0.822 44.255 45.100 -0.039 0.000 0.829 230 G HN -0.117 nan 8.290 nan 0.000 0.480 231 P HA 0.189 nan 4.420 nan 0.000 0.261 231 P C 1.682 178.987 177.300 0.009 0.000 1.268 231 P CA -0.127 62.972 63.100 -0.002 0.000 0.833 231 P CB 0.514 32.214 31.700 -0.001 0.000 1.231 232 I N 0.146 120.730 120.570 0.023 0.000 2.099 232 I HA -0.269 4.451 4.170 0.917 0.000 0.239 232 I C 2.458 178.594 176.117 0.031 0.000 1.066 232 I CA 1.616 62.939 61.300 0.039 0.000 1.324 232 I CB -0.863 37.180 38.000 0.071 0.000 1.037 232 I HN -0.139 nan 8.210 nan 0.000 0.401 233 L N 0.084 121.323 121.223 0.028 0.000 2.083 233 L HA -0.217 4.673 4.340 0.917 0.000 0.209 233 L C 2.610 179.478 176.870 -0.004 0.000 1.083 233 L CA 1.340 56.187 54.840 0.012 0.000 0.752 233 L CB -0.717 41.346 42.059 0.006 0.000 0.899 233 L HN 0.368 nan 8.230 nan 0.000 0.433 234 E N 0.596 120.793 120.200 -0.006 0.000 2.047 234 E HA -0.283 4.617 4.350 0.917 0.000 0.191 234 E C 1.707 178.308 176.600 0.001 0.000 0.987 234 E CA 1.826 58.223 56.400 -0.006 0.000 0.799 234 E CB 0.110 29.808 29.700 -0.003 0.000 0.752 234 E HN 0.508 nan 8.360 nan 0.000 0.449 235 D N 0.015 120.419 120.400 0.006 0.000 2.123 235 D HA -0.124 5.066 4.640 0.917 0.000 0.200 235 D C 1.369 177.676 176.300 0.012 0.000 0.976 235 D CA 1.018 55.024 54.000 0.009 0.000 0.831 235 D CB 0.146 40.953 40.800 0.012 0.000 0.974 235 D HN 0.137 nan 8.370 nan 0.000 0.469 236 E N -0.483 119.726 120.200 0.015 0.000 2.502 236 E HA 0.022 4.922 4.350 0.917 0.000 0.194 236 E C -0.058 176.549 176.600 0.012 0.000 1.062 236 E CA -0.027 56.383 56.400 0.018 0.000 0.867 236 E CB -0.038 29.677 29.700 0.025 0.000 0.888 236 E HN 0.281 nan 8.360 nan 0.000 0.510 237 N N 1.136 119.839 118.700 0.006 0.000 2.741 237 N HA -0.135 5.155 4.740 0.917 0.000 0.250 237 N C -0.934 174.570 175.510 -0.010 0.000 1.115 237 N CA 0.726 53.776 53.050 0.001 0.000 0.724 237 N CB -0.300 38.192 38.487 0.008 0.000 1.090 237 N HN 0.004 nan 8.380 nan 0.000 0.558 238 K N -0.268 120.120 120.400 -0.020 0.000 2.126 238 K HA 0.567 5.437 4.320 0.917 0.000 0.257 238 K C 1.106 177.653 176.600 -0.089 0.000 1.007 238 K CA 0.344 56.603 56.287 -0.048 0.000 0.928 238 K CB 0.937 33.415 32.500 -0.037 0.000 1.013 238 K HN 0.140 nan 8.250 nan 0.000 0.473 239 A N 1.676 124.396 122.820 -0.167 0.000 2.085 239 A HA 0.221 5.091 4.320 0.917 0.000 0.208 239 A C 0.394 177.792 177.584 -0.311 0.000 1.191 239 A CA 0.541 52.425 52.037 -0.255 0.000 0.799 239 A CB 0.454 19.220 19.000 -0.390 0.000 0.877 239 A HN 0.479 nan 8.150 nan 0.000 0.473 240 I N -0.403 119.984 120.570 -0.305 0.000 2.607 240 I HA 0.445 5.165 4.170 0.917 0.000 0.290 240 I C -0.298 175.726 176.117 -0.155 0.000 1.129 240 I CA -0.296 60.839 61.300 -0.274 0.000 1.042 240 I CB 1.408 39.146 38.000 -0.436 0.000 1.242 240 I HN 0.097 nan 8.210 nan 0.000 0.421 241 G N 6.726 115.487 108.800 -0.066 0.000 2.437 241 G HA2 0.643 5.153 3.960 0.917 0.000 0.315 241 G HA3 0.643 5.153 3.960 0.917 0.000 0.315 241 G C -0.505 174.331 174.900 -0.106 0.000 1.210 241 G CA -0.360 44.727 45.100 -0.022 0.000 0.943 241 G HN 0.464 nan 8.290 nan 0.000 0.471 242 I N 2.775 123.265 120.570 -0.133 0.000 2.363 242 I HA 0.065 4.785 4.170 0.917 0.000 0.292 242 I C 0.074 176.067 176.117 -0.207 0.000 1.075 242 I CA -0.428 60.776 61.300 -0.160 0.000 1.333 242 I CB 1.382 39.311 38.000 -0.119 0.000 1.415 242 I HN 0.021 nan 8.210 nan 0.000 0.502 243 V N 6.118 125.852 119.914 -0.299 0.000 2.389 243 V HA 0.012 4.682 4.120 0.917 0.000 0.264 243 V C 1.417 177.389 176.094 -0.203 0.000 1.049 243 V CA 0.061 62.152 62.300 -0.348 0.000 0.932 243 V CB 0.859 32.341 31.823 -0.569 0.000 1.011 243 V HN 0.918 nan 8.190 nan 0.000 0.475 244 T N 1.938 116.244 114.554 -0.413 0.000 2.978 244 T HA 0.304 5.204 4.350 0.917 0.000 0.262 244 T C 0.793 175.069 174.700 -0.707 0.000 1.063 244 T CA 0.809 62.605 62.100 -0.506 0.000 1.140 244 T CB 0.227 68.715 68.868 -0.633 0.000 0.886 244 T HN 0.971 nan 8.240 nan 0.000 0.470 245 G N -0.382 107.794 108.800 -1.040 0.000 2.488 245 G HA2 0.507 5.017 3.960 0.917 0.000 0.301 245 G HA3 0.507 5.017 3.960 0.917 0.000 0.301 245 G C -2.077 172.590 174.900 -0.389 0.000 1.339 245 G CA -0.417 44.061 45.100 -1.037 0.000 0.803 245 G HN 0.240 nan 8.290 nan 0.000 0.482 246 V N 1.139 120.976 119.914 -0.129 0.000 2.555 246 V HA 0.515 5.185 4.120 0.917 0.000 0.302 246 V C 0.216 176.490 176.094 0.300 0.000 1.038 246 V CA -0.667 61.731 62.300 0.162 0.000 0.887 246 V CB 1.469 33.309 31.823 0.028 0.000 0.991 246 V HN 0.964 nan 8.190 nan 0.000 0.434 247 Q N 4.115 124.078 119.800 0.272 0.000 2.259 247 Q HA 0.760 5.650 4.340 0.917 0.000 0.246 247 Q C -0.101 175.951 176.000 0.086 0.000 0.920 247 Q CA -0.537 55.315 55.803 0.082 0.000 0.895 247 Q CB 1.618 30.333 28.738 -0.039 0.000 1.220 247 Q HN 0.785 nan 8.270 nan 0.000 0.439 248 A N 2.489 125.316 122.820 0.012 0.000 2.386 248 A HA 0.490 5.360 4.320 0.917 0.000 0.248 248 A C -0.910 176.744 177.584 0.117 0.000 1.082 248 A CA -0.242 51.788 52.037 -0.012 0.000 0.789 248 A CB -0.036 18.935 19.000 -0.048 0.000 1.025 248 A HN 0.792 nan 8.150 nan 0.000 0.490 249 Y N -0.843 119.457 120.300 0.001 0.000 2.689 249 Y HA 0.741 5.833 4.550 0.903 0.000 0.333 249 Y C -0.965 174.948 175.900 0.023 0.000 1.190 249 Y CA -1.551 56.583 58.100 0.058 0.000 1.063 249 Y CB 1.259 39.765 38.460 0.076 0.000 1.294 249 Y HN 0.686 nan 8.280 nan 0.000 0.466 250 N N 0.432 119.398 118.700 0.442 0.000 2.455 250 N HA 0.423 5.713 4.740 0.917 0.000 0.285 250 N C -2.506 173.373 175.510 0.614 0.000 1.080 250 N CA -0.417 52.827 53.050 0.324 0.000 0.932 250 N CB 1.264 39.891 38.487 0.233 0.000 1.610 250 N HN 0.646 nan 8.380 nan 0.000 0.493 251 W N 2.336 123.802 121.300 0.276 0.000 2.529 251 W HA 0.543 5.751 4.660 0.914 0.000 0.321 251 W C -0.282 176.333 176.519 0.159 0.000 1.047 251 W CA -0.581 56.880 57.345 0.193 0.000 1.216 251 W CB 1.308 30.856 29.460 0.146 0.000 1.357 251 W HN 0.343 nan 8.180 nan 0.000 0.489 252 Q N 1.737 121.755 119.800 0.362 0.000 2.413 252 Q HA 0.433 5.323 4.340 0.917 0.000 0.276 252 Q C -0.974 175.105 176.000 0.132 0.000 1.099 252 Q CA -1.128 54.825 55.803 0.249 0.000 0.814 252 Q CB 3.850 32.765 28.738 0.295 0.000 1.379 252 Q HN 0.436 nan 8.270 nan 0.000 0.436 253 K N 0.995 121.444 120.400 0.082 0.000 2.292 253 K HA 0.548 5.418 4.320 0.917 0.000 0.257 253 K C -1.291 175.273 176.600 -0.060 0.000 0.940 253 K CA -0.454 55.823 56.287 -0.016 0.000 0.811 253 K CB 1.461 33.963 32.500 0.003 0.000 1.120 253 K HN 0.318 nan 8.250 nan 0.000 0.428 254 V N 2.974 122.725 119.914 -0.272 0.000 2.513 254 V HA 0.409 5.079 4.120 0.917 0.000 0.299 254 V C -0.544 175.373 176.094 -0.295 0.000 1.035 254 V CA -0.594 61.520 62.300 -0.311 0.000 0.889 254 V CB 1.977 33.388 31.823 -0.687 0.000 0.988 254 V HN 0.858 nan 8.190 nan 0.000 0.440 255 T N 3.896 118.427 114.554 -0.038 0.000 2.840 255 T HA 0.487 5.387 4.350 0.917 0.000 0.287 255 T C -0.525 174.245 174.700 0.116 0.000 0.991 255 T CA -0.295 61.811 62.100 0.009 0.000 0.964 255 T CB 1.525 70.413 68.868 0.033 0.000 0.954 255 T HN 0.328 nan 8.240 nan 0.000 0.438 256 V N 4.395 124.352 119.914 0.072 0.000 2.439 256 V HA 0.374 5.044 4.120 0.917 0.000 0.282 256 V C -0.414 175.664 176.094 -0.027 0.000 1.039 256 V CA -0.665 61.709 62.300 0.124 0.000 0.913 256 V CB 0.881 32.777 31.823 0.123 0.000 0.983 256 V HN 0.840 nan 8.190 nan 0.000 0.460 257 H N 2.335 121.469 119.070 0.106 0.000 2.466 257 H HA 0.734 5.840 4.556 0.917 0.000 0.338 257 H C 0.485 175.853 175.328 0.067 0.000 1.091 257 H CA 0.521 56.614 56.048 0.076 0.000 1.207 257 H CB 1.846 31.645 29.762 0.062 0.000 1.466 257 H HN 0.865 nan 8.280 nan 0.000 0.493 258 G N 1.159 110.038 108.800 0.133 0.000 3.247 258 G HA2 0.519 5.029 3.960 0.917 0.000 0.199 258 G HA3 0.519 5.029 3.960 0.917 0.000 0.199 258 G C -1.313 173.640 174.900 0.088 0.000 1.172 258 G CA -0.592 44.568 45.100 0.099 0.000 0.844 258 G HN 0.481 nan 8.290 nan 0.000 0.619 259 V N 0.470 120.421 119.914 0.061 0.000 2.531 259 V HA 0.648 5.318 4.120 0.917 0.000 0.301 259 V C 0.565 176.680 176.094 0.035 0.000 1.034 259 V CA -0.418 61.913 62.300 0.051 0.000 0.865 259 V CB 1.341 33.191 31.823 0.046 0.000 0.995 259 V HN 1.010 nan 8.190 nan 0.000 0.424 260 G N 3.081 111.900 108.800 0.033 0.000 2.360 260 G HA2 0.597 5.107 3.960 0.917 0.000 0.279 260 G HA3 0.597 5.107 3.960 0.917 0.000 0.279 260 G C -0.099 174.815 174.900 0.022 0.000 1.189 260 G CA 0.551 45.664 45.100 0.021 0.000 0.941 260 G HN 1.212 nan 8.290 nan 0.000 0.445 261 A N 2.827 125.654 122.820 0.011 0.000 2.556 261 A HA 0.652 5.522 4.320 0.917 0.000 0.294 261 A C -0.436 177.160 177.584 0.020 0.000 1.091 261 A CA -0.805 51.247 52.037 0.025 0.000 0.704 261 A CB 1.119 20.130 19.000 0.018 0.000 1.300 261 A HN 0.822 nan 8.150 nan 0.000 0.406 262 H N 1.357 120.402 119.070 -0.042 0.000 2.886 262 H HA 0.298 5.404 4.556 0.917 0.000 0.329 262 H C 1.289 176.571 175.328 -0.077 0.000 1.044 262 H CA 0.722 56.739 56.048 -0.052 0.000 1.456 262 H CB 1.521 31.256 29.762 -0.044 0.000 1.464 262 H HN 0.719 nan 8.280 nan 0.000 0.573 263 A N 3.960 126.497 122.820 -0.472 0.000 1.969 263 A HA -0.078 4.792 4.320 0.917 0.000 0.218 263 A C 2.258 179.720 177.584 -0.204 0.000 1.169 263 A CA 1.352 53.202 52.037 -0.312 0.000 0.635 263 A CB -0.436 18.371 19.000 -0.321 0.000 0.810 263 A HN 0.810 nan 8.150 nan 0.000 0.445 264 G N -2.622 106.125 108.800 -0.089 0.000 2.656 264 G HA2 0.096 4.606 3.960 0.917 0.000 0.211 264 G HA3 0.096 4.606 3.960 0.917 0.000 0.211 264 G C 1.373 176.322 174.900 0.082 0.000 1.137 264 G CA 1.204 46.327 45.100 0.039 0.000 0.802 264 G HN 0.393 nan 8.290 nan 0.000 0.527 265 T N 0.704 115.390 114.554 0.220 0.000 3.044 265 T HA 0.183 5.083 4.350 0.917 0.000 0.250 265 T C 0.449 175.156 174.700 0.012 0.000 1.081 265 T CA 0.497 62.640 62.100 0.073 0.000 1.040 265 T CB 0.015 68.882 68.868 -0.002 0.000 0.962 265 T HN 0.162 nan 8.240 nan 0.000 0.506 266 T N 4.473 119.022 114.554 -0.009 0.000 2.791 266 T HA 0.474 5.374 4.350 0.917 0.000 0.288 266 T C -2.613 172.010 174.700 -0.130 0.000 0.999 266 T CA -1.328 60.742 62.100 -0.051 0.000 0.952 266 T CB 1.822 70.667 68.868 -0.038 0.000 0.938 266 T HN 0.092 nan 8.240 nan 0.000 0.444 267 P HA 0.159 nan 4.420 nan 0.000 0.275 267 P C 0.275 177.505 177.300 -0.117 0.000 1.266 267 P CA -0.655 62.366 63.100 -0.132 0.000 0.793 267 P CB 1.161 32.847 31.700 -0.024 0.000 1.074 268 W N 0.137 121.440 121.300 0.004 0.000 2.317 268 W HA -0.135 5.074 4.660 0.916 0.000 0.318 268 W C 2.823 179.345 176.519 0.005 0.000 1.227 268 W CA 1.199 58.545 57.345 0.002 0.000 1.269 268 W CB -0.606 28.853 29.460 -0.001 0.000 1.155 268 W HN 0.378 nan 8.180 nan 0.000 0.484 269 R N 0.715 121.375 120.500 0.268 0.000 2.276 269 R HA -0.187 4.703 4.340 0.917 0.000 0.243 269 R C 0.945 177.312 176.300 0.112 0.000 1.161 269 R CA 1.385 57.580 56.100 0.158 0.000 1.007 269 R CB -0.475 29.891 30.300 0.111 0.000 0.867 269 R HN 0.314 nan 8.270 nan 0.000 0.472 270 L N -0.321 120.960 121.223 0.097 0.000 3.184 270 L HA 0.336 5.226 4.340 0.917 0.000 0.283 270 L C 0.056 176.962 176.870 0.059 0.000 1.218 270 L CA -0.485 54.393 54.840 0.064 0.000 1.028 270 L CB 0.555 42.637 42.059 0.039 0.000 1.400 270 L HN -0.074 nan 8.230 nan 0.000 0.591 271 R N 1.467 122.019 120.500 0.087 0.000 2.441 271 R HA 0.364 5.254 4.340 0.917 0.000 0.284 271 R C -0.269 176.086 176.300 0.092 0.000 1.070 271 R CA 0.003 56.148 56.100 0.074 0.000 1.047 271 R CB 0.911 31.266 30.300 0.091 0.000 1.016 271 R HN -0.008 nan 8.270 nan 0.000 0.477 272 K N 2.234 122.674 120.400 0.067 0.000 2.626 272 K HA 0.117 4.987 4.320 0.917 0.000 0.223 272 K C -1.336 175.300 176.600 0.059 0.000 0.992 272 K CA -0.489 55.840 56.287 0.071 0.000 1.024 272 K CB 1.347 33.887 32.500 0.066 0.000 1.225 272 K HN 0.436 nan 8.250 nan 0.000 0.498 273 D N 2.160 122.600 120.400 0.066 0.000 2.428 273 D HA 0.203 5.393 4.640 0.917 0.000 0.221 273 D C 0.845 177.164 176.300 0.032 0.000 1.123 273 D CA -0.071 53.957 54.000 0.047 0.000 0.869 273 D CB 1.547 42.393 40.800 0.077 0.000 1.032 273 D HN 0.576 nan 8.370 nan 0.000 0.506 274 A N 4.170 127.002 122.820 0.019 0.000 1.877 274 A HA -0.187 4.683 4.320 0.917 0.000 0.216 274 A C 1.897 179.471 177.584 -0.016 0.000 1.186 274 A CA 0.835 52.879 52.037 0.011 0.000 0.620 274 A CB -0.339 18.662 19.000 0.002 0.000 0.822 274 A HN 0.569 nan 8.150 nan 0.000 0.443 275 L N -0.642 120.564 121.223 -0.028 0.000 2.017 275 L HA -0.104 4.786 4.340 0.917 0.000 0.208 275 L C 2.292 179.116 176.870 -0.078 0.000 1.073 275 L CA 2.116 56.919 54.840 -0.062 0.000 0.745 275 L CB -0.775 41.249 42.059 -0.058 0.000 0.894 275 L HN 0.402 nan 8.230 nan 0.000 0.432 276 L N -1.218 119.984 121.223 -0.036 0.000 2.012 276 L HA -0.219 4.671 4.340 0.917 0.000 0.210 276 L C 2.411 179.247 176.870 -0.057 0.000 1.073 276 L CA 1.873 56.696 54.840 -0.027 0.000 0.748 276 L CB -0.551 41.530 42.059 0.038 0.000 0.891 276 L HN 0.251 nan 8.230 nan 0.000 0.431 277 M N -0.700 118.873 119.600 -0.045 0.000 2.073 277 M HA -0.228 4.802 4.480 0.917 0.000 0.258 277 M C 2.429 178.639 176.300 -0.150 0.000 1.070 277 M CA 2.142 57.401 55.300 -0.069 0.000 1.103 277 M CB -1.175 31.407 32.600 -0.030 0.000 1.321 277 M HN 0.386 nan 8.290 nan 0.000 0.405 278 S N 0.391 115.981 115.700 -0.183 0.000 2.365 278 S HA -0.149 4.872 4.470 0.917 0.000 0.225 278 S C 2.089 176.374 174.600 -0.526 0.000 1.039 278 S CA 1.771 59.715 58.200 -0.428 0.000 1.033 278 S CB -0.391 62.557 63.200 -0.419 0.000 0.887 278 S HN 0.459 nan 8.310 nan 0.000 0.447 279 S N 1.229 116.737 115.700 -0.320 0.000 2.359 279 S HA -0.096 4.924 4.470 0.917 0.000 0.224 279 S C 1.895 176.387 174.600 -0.180 0.000 1.035 279 S CA 1.089 59.147 58.200 -0.237 0.000 1.018 279 S CB -0.240 62.873 63.200 -0.146 0.000 0.876 279 S HN 0.449 nan 8.310 nan 0.000 0.448 280 K N 0.462 120.776 120.400 -0.142 0.000 2.103 280 K HA -0.037 4.833 4.320 0.917 0.000 0.207 280 K C 2.154 178.700 176.600 -0.089 0.000 1.048 280 K CA 1.250 57.480 56.287 -0.095 0.000 0.930 280 K CB -0.257 32.200 32.500 -0.070 0.000 0.716 280 K HN 0.390 nan 8.250 nan 0.000 0.444 281 M N 0.223 119.726 119.600 -0.161 0.000 2.099 281 M HA -0.127 4.903 4.480 0.917 0.000 0.262 281 M C 2.157 178.431 176.300 -0.045 0.000 1.067 281 M CA 1.432 56.643 55.300 -0.148 0.000 1.124 281 M CB -0.310 31.996 32.600 -0.491 0.000 1.353 281 M HN 0.065 nan 8.290 nan 0.000 0.410 282 I N -0.335 120.146 120.570 -0.148 0.000 2.151 282 I HA -0.298 4.422 4.170 0.917 0.000 0.243 282 I C 2.313 178.402 176.117 -0.046 0.000 1.080 282 I CA 1.245 62.525 61.300 -0.033 0.000 1.339 282 I CB -0.445 37.501 38.000 -0.089 0.000 1.039 282 I HN 0.078 nan 8.210 nan 0.000 0.409 283 V N 0.883 120.766 119.914 -0.052 0.000 2.261 283 V HA -0.311 4.359 4.120 0.917 0.000 0.246 283 V C 2.709 178.776 176.094 -0.045 0.000 1.047 283 V CA 2.049 64.328 62.300 -0.035 0.000 1.015 283 V CB -1.093 30.711 31.823 -0.032 0.000 0.642 283 V HN 0.518 nan 8.190 nan 0.000 0.446 284 A N -0.054 122.755 122.820 -0.019 0.000 1.940 284 A HA -0.162 4.708 4.320 0.917 0.000 0.219 284 A C 2.381 179.941 177.584 -0.040 0.000 1.176 284 A CA 2.281 54.322 52.037 0.007 0.000 0.631 284 A CB -0.747 18.300 19.000 0.078 0.000 0.814 284 A HN 0.599 nan 8.150 nan 0.000 0.446 285 A N -1.165 121.586 122.820 -0.116 0.000 1.929 285 A HA -0.026 4.844 4.320 0.917 0.000 0.216 285 A C 2.441 179.719 177.584 -0.510 0.000 1.176 285 A CA 1.920 53.739 52.037 -0.364 0.000 0.628 285 A CB -0.841 17.761 19.000 -0.663 0.000 0.816 285 A HN 0.536 nan 8.150 nan 0.000 0.444 286 S N -0.680 114.762 115.700 -0.430 0.000 2.382 286 S HA -0.200 4.820 4.470 0.917 0.000 0.228 286 S C 1.953 176.559 174.600 0.011 0.000 1.027 286 S CA 1.798 59.954 58.200 -0.072 0.000 0.991 286 S CB -0.260 62.992 63.200 0.088 0.000 0.823 286 S HN 0.641 nan 8.310 nan 0.000 0.469 287 E N 0.375 120.566 120.200 -0.015 0.000 2.077 287 E HA -0.048 4.852 4.350 0.917 0.000 0.193 287 E C 1.891 178.514 176.600 0.039 0.000 0.989 287 E CA 1.320 57.729 56.400 0.016 0.000 0.800 287 E CB -0.173 29.528 29.700 0.002 0.000 0.746 287 E HN 0.593 nan 8.360 nan 0.000 0.452 288 I N 0.352 120.941 120.570 0.032 0.000 2.179 288 I HA -0.290 4.430 4.170 0.917 0.000 0.242 288 I C 2.387 178.604 176.117 0.166 0.000 1.088 288 I CA 1.034 62.384 61.300 0.083 0.000 1.357 288 I CB -0.307 37.701 38.000 0.014 0.000 1.051 288 I HN 0.165 nan 8.210 nan 0.000 0.409 289 A N -0.036 122.885 122.820 0.170 0.000 1.908 289 A HA -0.290 4.580 4.320 0.917 0.000 0.218 289 A C 2.253 179.960 177.584 0.204 0.000 1.181 289 A CA 1.776 53.958 52.037 0.243 0.000 0.627 289 A CB -0.667 18.537 19.000 0.339 0.000 0.818 289 A HN 0.457 nan 8.150 nan 0.000 0.445 290 Q N -1.129 118.759 119.800 0.147 0.000 2.124 290 Q HA -0.131 4.759 4.340 0.917 0.000 0.202 290 Q C 2.396 178.448 176.000 0.086 0.000 0.977 290 Q CA 1.181 57.049 55.803 0.109 0.000 0.850 290 Q CB -0.137 28.646 28.738 0.076 0.000 0.901 290 Q HN 0.594 nan 8.270 nan 0.000 0.429 291 R N -0.105 120.439 120.500 0.074 0.000 2.094 291 R HA -0.159 4.731 4.340 0.917 0.000 0.239 291 R C 1.274 177.534 176.300 -0.068 0.000 1.137 291 R CA 1.429 57.520 56.100 -0.015 0.000 0.943 291 R CB -0.147 30.127 30.300 -0.042 0.000 0.850 291 R HN 0.483 nan 8.270 nan 0.000 0.433 292 H N -0.674 118.409 119.070 0.022 0.000 2.524 292 H HA 0.020 5.126 4.556 0.917 0.000 0.280 292 H C 0.371 175.763 175.328 0.106 0.000 1.018 292 H CA 0.118 56.175 56.048 0.014 0.000 1.165 292 H CB 0.043 29.768 29.762 -0.063 0.000 1.411 292 H HN 0.260 nan 8.280 nan 0.000 0.569 293 N N 0.677 119.494 118.700 0.196 0.000 2.681 293 N HA -0.145 5.145 4.740 0.917 0.000 0.250 293 N C 0.482 176.129 175.510 0.228 0.000 1.133 293 N CA 0.730 53.886 53.050 0.176 0.000 0.732 293 N CB -0.946 37.618 38.487 0.128 0.000 1.107 293 N HN 0.570 nan 8.380 nan 0.000 0.559 294 G N -0.851 108.157 108.800 0.347 0.000 2.525 294 G HA2 0.640 5.150 3.960 0.917 0.000 0.287 294 G HA3 0.640 5.150 3.960 0.917 0.000 0.287 294 G C -0.375 174.663 174.900 0.230 0.000 1.350 294 G CA -0.612 44.707 45.100 0.365 0.000 1.039 294 G HN 0.193 nan 8.290 nan 0.000 0.513 295 L N -0.565 120.796 121.223 0.230 0.000 2.346 295 L HA 0.594 5.484 4.340 0.917 0.000 0.274 295 L C -1.159 175.864 176.870 0.255 0.000 1.007 295 L CA -0.713 54.241 54.840 0.190 0.000 0.818 295 L CB 2.183 44.304 42.059 0.104 0.000 1.284 295 L HN 0.490 nan 8.230 nan 0.000 0.424 296 F N 1.208 121.174 119.950 0.026 0.000 2.556 296 F HA 0.729 5.808 4.527 0.919 0.000 0.314 296 F C -0.777 174.945 175.800 -0.129 0.000 1.106 296 F CA -0.058 57.866 58.000 -0.126 0.000 0.911 296 F CB 2.230 41.154 39.000 -0.126 0.000 1.190 296 F HN 0.337 nan 8.300 nan 0.000 0.448 297 T N 4.520 118.320 114.554 -1.258 0.000 2.956 297 T HA 0.340 5.240 4.350 0.917 0.000 0.312 297 T C -1.851 172.186 174.700 -1.106 0.000 1.151 297 T CA -0.587 60.967 62.100 -0.911 0.000 1.024 297 T CB 1.290 69.885 68.868 -0.456 0.000 1.140 297 T HN 0.779 nan 8.240 nan 0.000 0.473 298 C N 2.316 121.234 119.300 -0.637 0.000 2.301 298 C HA 0.783 5.793 4.460 0.917 0.000 0.323 298 C C 1.474 176.333 174.990 -0.219 0.000 1.265 298 C CA -0.044 58.769 59.018 -0.342 0.000 1.503 298 C CB -0.731 26.971 27.740 -0.063 0.000 2.195 298 C HN 1.139 nan 8.230 nan 0.000 0.477 299 G N 4.553 113.217 108.800 -0.227 0.000 2.939 299 G HA2 0.311 4.821 3.960 0.917 0.000 0.216 299 G HA3 0.311 4.821 3.960 0.917 0.000 0.216 299 G C 0.147 174.969 174.900 -0.129 0.000 1.125 299 G CA 0.198 45.184 45.100 -0.189 0.000 0.766 299 G HN 0.663 nan 8.290 nan 0.000 0.541 300 I N 0.619 121.131 120.570 -0.096 0.000 2.569 300 I HA 0.557 5.277 4.170 0.917 0.000 0.290 300 I C -1.511 174.623 176.117 0.027 0.000 1.088 300 I CA -0.799 60.471 61.300 -0.049 0.000 1.047 300 I CB 2.736 40.694 38.000 -0.071 0.000 1.237 300 I HN -0.072 nan 8.210 nan 0.000 0.421 301 I N 5.571 126.161 120.570 0.032 0.000 2.692 301 I HA 0.446 5.166 4.170 0.917 0.000 0.293 301 I C -1.999 174.151 176.117 0.055 0.000 1.200 301 I CA -0.212 61.131 61.300 0.072 0.000 1.036 301 I CB 2.127 40.140 38.000 0.022 0.000 1.258 301 I HN 0.454 nan 8.210 nan 0.000 0.421 302 D N 7.019 127.463 120.400 0.073 0.000 2.890 302 D HA 0.514 5.704 4.640 0.917 0.000 0.233 302 D C -0.946 175.397 176.300 0.072 0.000 1.306 302 D CA -0.191 53.848 54.000 0.065 0.000 0.929 302 D CB 2.303 43.126 40.800 0.037 0.000 1.512 302 D HN 0.589 nan 8.370 nan 0.000 0.568 303 A N 2.243 125.124 122.820 0.101 0.000 2.294 303 A HA 0.764 5.634 4.320 0.917 0.000 0.330 303 A C -0.129 177.521 177.584 0.110 0.000 1.133 303 A CA -0.450 51.636 52.037 0.083 0.000 0.836 303 A CB 1.446 20.476 19.000 0.049 0.000 1.190 303 A HN 0.340 nan 8.150 nan 0.000 0.492 304 K N 0.796 121.234 120.400 0.064 0.000 2.523 304 K HA 0.467 5.337 4.320 0.917 0.000 0.257 304 K C -3.077 173.545 176.600 0.037 0.000 0.932 304 K CA -1.749 54.575 56.287 0.061 0.000 0.812 304 K CB 2.732 35.252 32.500 0.033 0.000 1.326 304 K HN 0.521 nan 8.250 nan 0.000 0.433 305 P HA 0.054 nan 4.420 nan 0.000 0.277 305 P C -0.965 176.396 177.300 0.101 0.000 1.240 305 P CA -0.280 62.862 63.100 0.071 0.000 0.798 305 P CB 0.435 32.165 31.700 0.049 0.000 0.979 306 Y N 1.729 122.019 120.300 -0.017 0.000 2.594 306 Y HA 0.326 5.425 4.550 0.916 0.000 0.344 306 Y C -0.137 175.749 175.900 -0.023 0.000 1.185 306 Y CA 0.719 58.806 58.100 -0.021 0.000 1.565 306 Y CB -0.143 38.307 38.460 -0.017 0.000 1.415 306 Y HN 0.241 nan 8.280 nan 0.000 0.488 307 S N 2.477 118.129 115.700 -0.080 0.000 2.546 307 S HA 0.311 5.331 4.470 0.917 0.000 0.274 307 S C 0.518 175.025 174.600 -0.155 0.000 1.121 307 S CA -0.777 57.367 58.200 -0.094 0.000 0.887 307 S CB 1.330 64.512 63.200 -0.030 0.000 1.094 307 S HN 0.369 nan 8.310 nan 0.000 0.474 308 V N 2.837 122.665 119.914 -0.144 0.000 2.490 308 V HA -0.128 4.542 4.120 0.917 0.000 0.250 308 V C 1.348 177.353 176.094 -0.150 0.000 1.061 308 V CA 2.087 64.297 62.300 -0.150 0.000 1.064 308 V CB -1.011 30.745 31.823 -0.112 0.000 0.670 308 V HN 0.926 nan 8.190 nan 0.000 0.461 309 N N -0.508 118.097 118.700 -0.159 0.000 2.351 309 N HA 0.319 5.609 4.740 0.917 0.000 0.254 309 N C -0.283 175.052 175.510 -0.291 0.000 1.241 309 N CA -0.293 52.618 53.050 -0.232 0.000 0.883 309 N CB 0.402 38.735 38.487 -0.256 0.000 1.202 309 N HN 0.436 nan 8.380 nan 0.000 0.512 310 I N 1.206 121.665 120.570 -0.186 0.000 2.433 310 I HA 0.379 5.099 4.170 0.917 0.000 0.292 310 I C -0.024 176.025 176.117 -0.113 0.000 1.001 310 I CA -1.108 60.105 61.300 -0.144 0.000 1.119 310 I CB 2.190 40.148 38.000 -0.069 0.000 1.289 310 I HN -0.014 nan 8.210 nan 0.000 0.438 311 I N 7.757 128.266 120.570 -0.101 0.000 2.598 311 I HA 0.088 4.808 4.170 0.917 0.000 0.284 311 I C -2.046 174.048 176.117 -0.040 0.000 1.140 311 I CA -1.218 60.039 61.300 -0.073 0.000 1.420 311 I CB 0.169 38.131 38.000 -0.063 0.000 1.387 311 I HN 0.248 nan 8.210 nan 0.000 0.553 312 P HA 0.055 nan 4.420 nan 0.000 0.268 312 P C 0.591 177.890 177.300 -0.002 0.000 1.204 312 P CA 0.048 63.138 63.100 -0.017 0.000 0.768 312 P CB 0.861 32.548 31.700 -0.021 0.000 0.842 313 G N 1.731 110.534 108.800 0.005 0.000 2.762 313 G HA2 0.036 4.546 3.960 0.917 0.000 0.209 313 G HA3 0.036 4.546 3.960 0.917 0.000 0.209 313 G C 0.006 174.896 174.900 -0.017 0.000 1.134 313 G CA 0.246 45.355 45.100 0.015 0.000 0.781 313 G HN 0.538 nan 8.290 nan 0.000 0.528 314 E N 0.094 120.267 120.200 -0.046 0.000 2.274 314 E HA 0.507 5.407 4.350 0.917 0.000 0.269 314 E C -1.729 174.832 176.600 -0.065 0.000 0.891 314 E CA -0.456 55.865 56.400 -0.132 0.000 0.784 314 E CB 2.434 32.053 29.700 -0.135 0.000 1.225 314 E HN -0.095 nan 8.360 nan 0.000 0.412 315 V N 3.135 123.018 119.914 -0.051 0.000 2.588 315 V HA 0.503 5.173 4.120 0.917 0.000 0.304 315 V C -0.609 175.544 176.094 0.099 0.000 1.042 315 V CA -0.735 61.590 62.300 0.042 0.000 0.877 315 V CB 2.045 33.907 31.823 0.064 0.000 0.996 315 V HN 0.696 nan 8.190 nan 0.000 0.425 316 S N 5.255 121.022 115.700 0.112 0.000 2.472 316 S HA 0.907 5.927 4.470 0.917 0.000 0.303 316 S C -0.749 173.974 174.600 0.206 0.000 1.099 316 S CA -0.538 57.716 58.200 0.089 0.000 1.077 316 S CB 1.269 64.482 63.200 0.023 0.000 1.031 316 S HN 0.697 nan 8.310 nan 0.000 0.487 317 F N -0.940 119.001 119.950 -0.016 0.000 2.645 317 F HA 0.792 5.869 4.527 0.916 0.000 0.310 317 F C -0.293 175.503 175.800 -0.007 0.000 1.102 317 F CA -1.101 56.885 58.000 -0.024 0.000 0.952 317 F CB 0.927 39.909 39.000 -0.030 0.000 1.326 317 F HN 0.485 nan 8.300 nan 0.000 0.456 318 T N 0.721 115.306 114.554 0.052 0.000 2.929 318 T HA 0.792 5.692 4.350 0.917 0.000 0.284 318 T C -0.907 173.778 174.700 -0.026 0.000 1.014 318 T CA -0.746 61.318 62.100 -0.060 0.000 1.051 318 T CB 1.524 70.301 68.868 -0.152 0.000 1.028 318 T HN 0.775 nan 8.240 nan 0.000 0.485 319 L N 2.190 123.395 121.223 -0.030 0.000 2.381 319 L HA 0.556 5.446 4.340 0.917 0.000 0.274 319 L C -0.954 175.817 176.870 -0.166 0.000 0.988 319 L CA -0.919 53.890 54.840 -0.052 0.000 0.824 319 L CB 1.999 44.262 42.059 0.339 0.000 1.263 319 L HN 0.727 nan 8.230 nan 0.000 0.410 320 D N 3.260 123.362 120.400 -0.497 0.000 2.389 320 D HA 0.372 5.562 4.640 0.917 0.000 0.256 320 D C -1.100 175.066 176.300 -0.223 0.000 1.239 320 D CA -0.223 53.652 54.000 -0.209 0.000 0.925 320 D CB 0.650 41.203 40.800 -0.412 0.000 1.145 320 D HN 0.073 nan 8.370 nan 0.000 0.542 321 F N 1.550 121.661 119.950 0.269 0.000 2.397 321 F HA 0.747 5.823 4.527 0.915 0.000 0.331 321 F C 0.912 176.864 175.800 0.253 0.000 1.090 321 F CA -0.642 57.517 58.000 0.264 0.000 1.065 321 F CB 1.776 40.923 39.000 0.245 0.000 1.184 321 F HN 0.299 nan 8.300 nan 0.000 0.499 322 A N 1.833 124.889 122.820 0.393 0.000 2.539 322 A HA 0.730 5.600 4.320 0.917 0.000 0.296 322 A C -1.631 176.108 177.584 0.258 0.000 1.073 322 A CA -0.444 51.774 52.037 0.301 0.000 0.700 322 A CB 1.767 20.899 19.000 0.220 0.000 1.296 322 A HN 0.857 nan 8.150 nan 0.000 0.405 323 H N 0.939 120.035 119.070 0.043 0.000 3.079 323 H HA 0.292 5.400 4.556 0.918 0.000 0.356 323 H C -2.600 172.596 175.328 -0.221 0.000 1.221 323 H CA -1.090 54.914 56.048 -0.073 0.000 1.185 323 H CB 2.658 32.380 29.762 -0.066 0.000 1.882 323 H HN 0.319 nan 8.280 nan 0.000 0.543 324 P HA -0.111 nan 4.420 nan 0.000 0.216 324 P C 0.217 177.242 177.300 -0.457 0.000 1.150 324 P CA 1.038 63.538 63.100 -1.000 0.000 0.837 324 P CB 0.297 30.937 31.700 -1.767 0.000 0.786 325 S N -0.503 115.243 115.700 0.076 0.000 2.429 325 S HA 0.164 5.184 4.470 0.917 0.000 0.302 325 S C 0.976 175.589 174.600 0.022 0.000 1.115 325 S CA -0.705 57.529 58.200 0.055 0.000 1.095 325 S CB 0.129 63.367 63.200 0.064 0.000 0.987 325 S HN -0.117 nan 8.310 nan 0.000 0.474 326 D N 3.473 123.854 120.400 -0.033 0.000 2.158 326 D HA -0.131 5.059 4.640 0.917 0.000 0.197 326 D C 0.860 177.108 176.300 -0.087 0.000 0.995 326 D CA 1.473 55.438 54.000 -0.059 0.000 0.846 326 D CB 0.084 40.849 40.800 -0.059 0.000 0.941 326 D HN 0.674 nan 8.370 nan 0.000 0.456 327 D N -0.220 120.130 120.400 -0.083 0.000 2.183 327 D HA -0.069 5.121 4.640 0.917 0.000 0.203 327 D C 2.288 178.494 176.300 -0.156 0.000 0.969 327 D CA 0.247 54.188 54.000 -0.099 0.000 0.842 327 D CB -0.052 40.708 40.800 -0.067 0.000 0.957 327 D HN 0.124 nan 8.370 nan 0.000 0.484 328 V N 1.099 120.878 119.914 -0.226 0.000 2.346 328 V HA -0.158 4.512 4.120 0.917 0.000 0.244 328 V C 2.430 178.265 176.094 -0.431 0.000 1.037 328 V CA 0.710 62.773 62.300 -0.394 0.000 1.029 328 V CB -0.429 30.927 31.823 -0.779 0.000 0.663 328 V HN 0.113 nan 8.190 nan 0.000 0.454 329 L N 1.412 122.439 121.223 -0.328 0.000 1.997 329 L HA -0.233 4.657 4.340 0.917 0.000 0.216 329 L C 2.487 179.203 176.870 -0.256 0.000 1.074 329 L CA 2.662 57.374 54.840 -0.213 0.000 0.763 329 L CB -1.078 40.935 42.059 -0.076 0.000 0.890 329 L HN 0.248 nan 8.230 nan 0.000 0.434 330 A N -1.473 121.221 122.820 -0.210 0.000 1.917 330 A HA -0.261 4.609 4.320 0.917 0.000 0.219 330 A C 2.238 179.674 177.584 -0.246 0.000 1.182 330 A CA 2.696 54.614 52.037 -0.197 0.000 0.633 330 A CB -1.397 17.517 19.000 -0.142 0.000 0.819 330 A HN 0.637 nan 8.150 nan 0.000 0.448 331 T N -0.955 113.433 114.554 -0.276 0.000 2.867 331 T HA -0.119 4.781 4.350 0.917 0.000 0.268 331 T C 1.891 176.321 174.700 -0.450 0.000 1.057 331 T CA 1.549 63.470 62.100 -0.298 0.000 1.136 331 T CB -0.358 68.365 68.868 -0.241 0.000 0.874 331 T HN 0.411 nan 8.240 nan 0.000 0.466 332 M N 0.650 119.898 119.600 -0.587 0.000 2.065 332 M HA 0.001 5.031 4.480 0.917 0.000 0.259 332 M C 2.318 178.274 176.300 -0.573 0.000 1.069 332 M CA 1.735 56.665 55.300 -0.617 0.000 1.110 332 M CB -0.604 31.691 32.600 -0.509 0.000 1.328 332 M HN 0.183 nan 8.290 nan 0.000 0.405 333 L N -0.451 120.435 121.223 -0.562 0.000 2.046 333 L HA -0.228 4.662 4.340 0.917 0.000 0.208 333 L C 2.584 179.237 176.870 -0.362 0.000 1.077 333 L CA 1.239 55.754 54.840 -0.542 0.000 0.747 333 L CB -0.651 41.180 42.059 -0.379 0.000 0.896 333 L HN 0.322 nan 8.230 nan 0.000 0.432 334 K N 0.275 120.508 120.400 -0.279 0.000 2.063 334 K HA -0.218 4.652 4.320 0.917 0.000 0.208 334 K C 1.955 178.436 176.600 -0.199 0.000 1.048 334 K CA 1.612 57.782 56.287 -0.195 0.000 0.928 334 K CB 0.047 32.454 32.500 -0.154 0.000 0.713 334 K HN 0.363 nan 8.250 nan 0.000 0.442 335 E N -0.323 119.737 120.200 -0.234 0.000 2.107 335 E HA -0.146 4.754 4.350 0.917 0.000 0.191 335 E C 1.930 178.371 176.600 -0.265 0.000 0.982 335 E CA 0.782 57.066 56.400 -0.193 0.000 0.809 335 E CB -0.031 29.580 29.700 -0.148 0.000 0.756 335 E HN 0.356 nan 8.360 nan 0.000 0.459 336 A N 1.718 124.301 122.820 -0.395 0.000 1.865 336 A HA -0.194 4.676 4.320 0.917 0.000 0.217 336 A C 2.422 179.527 177.584 -0.799 0.000 1.191 336 A CA 1.922 53.572 52.037 -0.645 0.000 0.623 336 A CB -0.802 17.814 19.000 -0.641 0.000 0.826 336 A HN 0.306 nan 8.150 nan 0.000 0.444 337 A N -0.173 122.376 122.820 -0.451 0.000 1.883 337 A HA 0.090 4.960 4.320 0.917 0.000 0.217 337 A C 2.534 180.072 177.584 -0.076 0.000 1.186 337 A CA 2.464 54.385 52.037 -0.193 0.000 0.624 337 A CB -1.170 17.791 19.000 -0.064 0.000 0.822 337 A HN 1.213 nan 8.150 nan 0.000 0.444 338 A N -0.913 121.849 122.820 -0.096 0.000 1.972 338 A HA -0.138 4.732 4.320 0.917 0.000 0.219 338 A C 1.974 179.556 177.584 -0.004 0.000 1.169 338 A CA 2.180 54.199 52.037 -0.029 0.000 0.635 338 A CB -0.384 18.589 19.000 -0.045 0.000 0.810 338 A HN 0.501 nan 8.150 nan 0.000 0.446 339 E N -0.587 119.573 120.200 -0.066 0.000 2.076 339 E HA -0.046 4.854 4.350 0.917 0.000 0.190 339 E C 1.560 178.267 176.600 0.178 0.000 0.979 339 E CA 0.865 57.270 56.400 0.009 0.000 0.807 339 E CB -0.400 29.268 29.700 -0.055 0.000 0.761 339 E HN 0.498 nan 8.360 nan 0.000 0.454 340 F N 1.454 121.390 119.950 -0.023 0.000 2.171 340 F HA -0.115 4.961 4.527 0.916 0.000 0.300 340 F C 1.926 177.748 175.800 0.037 0.000 1.090 340 F CA 1.167 59.101 58.000 -0.111 0.000 1.293 340 F CB -1.040 37.752 39.000 -0.347 0.000 1.013 340 F HN 0.097 nan 8.300 nan 0.000 0.486 341 D N -0.410 120.205 120.400 0.359 0.000 2.218 341 D HA -0.141 5.049 4.640 0.917 0.000 0.204 341 D C 2.428 178.839 176.300 0.185 0.000 0.976 341 D CA 0.786 54.968 54.000 0.303 0.000 0.853 341 D CB -0.255 40.670 40.800 0.208 0.000 0.939 341 D HN 0.233 nan 8.370 nan 0.000 0.481 342 R N -0.059 120.525 120.500 0.141 0.000 2.080 342 R HA 0.101 4.992 4.340 0.917 0.000 0.222 342 R C 2.334 178.686 176.300 0.086 0.000 1.107 342 R CA 0.264 56.419 56.100 0.092 0.000 0.980 342 R CB -0.020 30.319 30.300 0.065 0.000 0.879 342 R HN 0.143 nan 8.270 nan 0.000 0.439 343 L N 0.300 121.582 121.223 0.099 0.000 2.109 343 L HA -0.117 4.773 4.340 0.917 0.000 0.207 343 L C 2.243 179.150 176.870 0.061 0.000 1.086 343 L CA 0.526 55.405 54.840 0.065 0.000 0.760 343 L CB -0.203 41.889 42.059 0.055 0.000 0.910 343 L HN 0.206 nan 8.230 nan 0.000 0.437 344 I N -0.141 120.488 120.570 0.098 0.000 2.614 344 I HA -0.229 4.491 4.170 0.917 0.000 0.258 344 I C 2.172 178.351 176.117 0.104 0.000 1.189 344 I CA 1.477 62.848 61.300 0.119 0.000 1.462 344 I CB -0.207 37.938 38.000 0.242 0.000 1.092 344 I HN 0.084 nan 8.210 nan 0.000 0.442 345 K N 0.041 120.495 120.400 0.091 0.000 2.361 345 K HA 0.272 5.142 4.320 0.917 0.000 0.194 345 K C 0.505 177.135 176.600 0.050 0.000 1.032 345 K CA 0.212 56.541 56.287 0.070 0.000 1.048 345 K CB 0.446 32.986 32.500 0.066 0.000 0.842 345 K HN 0.278 nan 8.250 nan 0.000 0.526 346 I N 2.444 123.039 120.570 0.042 0.000 2.260 346 I HA 0.079 4.799 4.170 0.917 0.000 0.297 346 I C -0.631 175.499 176.117 0.022 0.000 1.143 346 I CA -0.336 60.978 61.300 0.024 0.000 1.271 346 I CB -0.385 37.621 38.000 0.011 0.000 1.461 346 I HN 0.036 nan 8.210 nan 0.000 0.530 347 N N 3.468 122.185 118.700 0.028 0.000 2.929 347 N HA 0.101 5.391 4.740 0.917 0.000 0.245 347 N C -0.157 175.381 175.510 0.046 0.000 1.081 347 N CA -0.407 52.666 53.050 0.039 0.000 1.048 347 N CB 1.288 39.808 38.487 0.056 0.000 1.629 347 N HN 0.285 nan 8.380 nan 0.000 0.598 348 D N 1.667 122.097 120.400 0.050 0.000 2.149 348 D HA -0.030 5.160 4.640 0.917 0.000 0.198 348 D C 1.843 178.181 176.300 0.063 0.000 0.990 348 D CA 1.662 55.694 54.000 0.054 0.000 0.839 348 D CB -0.109 40.727 40.800 0.061 0.000 0.948 348 D HN 0.673 nan 8.370 nan 0.000 0.460 349 G N -0.869 107.978 108.800 0.079 0.000 2.625 349 G HA2 0.331 4.841 3.960 0.917 0.000 0.214 349 G HA3 0.331 4.841 3.960 0.917 0.000 0.214 349 G C 0.718 175.652 174.900 0.057 0.000 1.132 349 G CA 0.482 45.624 45.100 0.070 0.000 0.782 349 G HN 0.628 nan 8.290 nan 0.000 0.538 350 G N -2.029 106.804 108.800 0.055 0.000 2.406 350 G HA2 0.486 4.996 3.960 0.917 0.000 0.680 350 G HA3 0.486 4.996 3.960 0.917 0.000 0.680 350 G C -0.294 174.640 174.900 0.056 0.000 1.338 350 G CA -0.370 44.760 45.100 0.050 0.000 0.941 350 G HN 1.134 nan 8.290 nan 0.000 0.633 351 A N 0.250 123.102 122.820 0.055 0.000 2.488 351 A HA 0.626 5.496 4.320 0.917 0.000 0.249 351 A C 0.759 178.389 177.584 0.076 0.000 1.083 351 A CA 0.343 52.419 52.037 0.065 0.000 0.768 351 A CB 0.097 19.134 19.000 0.062 0.000 1.017 351 A HN 1.285 nan 8.150 nan 0.000 0.496 352 L N 1.914 123.193 121.223 0.094 0.000 2.543 352 L HA 0.555 5.445 4.340 0.917 0.000 0.231 352 L C 1.183 178.136 176.870 0.138 0.000 1.194 352 L CA 0.736 55.645 54.840 0.115 0.000 0.823 352 L CB 0.588 42.718 42.059 0.118 0.000 1.374 352 L HN 0.913 nan 8.230 nan 0.000 0.507 353 S N -1.579 114.226 115.700 0.174 0.000 2.685 353 S HA 0.827 5.847 4.470 0.917 0.000 0.282 353 S C -1.279 173.506 174.600 0.307 0.000 1.159 353 S CA -0.698 57.615 58.200 0.188 0.000 0.833 353 S CB 1.837 65.080 63.200 0.071 0.000 1.151 353 S HN 0.584 nan 8.310 nan 0.000 0.485 354 Y N -1.229 119.135 120.300 0.107 0.000 2.571 354 Y HA 0.851 5.951 4.550 0.916 0.000 0.341 354 Y C -1.252 174.707 175.900 0.098 0.000 1.076 354 Y CA -0.948 57.224 58.100 0.120 0.000 1.029 354 Y CB 1.226 39.728 38.460 0.070 0.000 1.308 354 Y HN 0.674 nan 8.280 nan 0.000 0.461 355 E N 1.264 121.523 120.200 0.099 0.000 2.299 355 E HA 0.552 5.452 4.350 0.917 0.000 0.265 355 E C -1.478 175.192 176.600 0.116 0.000 0.911 355 E CA -1.125 55.259 56.400 -0.026 0.000 0.789 355 E CB 2.369 32.070 29.700 0.002 0.000 1.246 355 E HN 0.562 nan 8.360 nan 0.000 0.427 356 S N 0.650 116.397 115.700 0.079 0.000 2.594 356 S HA 0.342 5.362 4.470 0.917 0.000 0.296 356 S C -1.297 173.358 174.600 0.091 0.000 1.124 356 S CA -0.704 57.583 58.200 0.145 0.000 1.011 356 S CB 0.841 64.184 63.200 0.238 0.000 1.016 356 S HN 0.524 nan 8.310 nan 0.000 0.485 357 E N 1.957 122.211 120.200 0.090 0.000 2.293 357 E HA 0.553 5.453 4.350 0.917 0.000 0.270 357 E C -1.095 175.566 176.600 0.102 0.000 0.879 357 E CA -0.809 55.638 56.400 0.079 0.000 0.756 357 E CB 1.408 31.145 29.700 0.062 0.000 1.208 357 E HN 0.326 nan 8.360 nan 0.000 0.428 358 T N 3.435 118.046 114.554 0.096 0.000 2.884 358 T HA 0.194 5.094 4.350 0.917 0.000 0.298 358 T C 0.812 175.589 174.700 0.128 0.000 0.998 358 T CA -0.203 61.966 62.100 0.116 0.000 1.124 358 T CB 0.531 69.446 68.868 0.078 0.000 0.931 358 T HN 0.498 nan 8.240 nan 0.000 0.531 359 L N 1.864 123.201 121.223 0.190 0.000 2.388 359 L HA 0.332 5.222 4.340 0.917 0.000 0.209 359 L C 1.002 177.974 176.870 0.169 0.000 1.061 359 L CA 0.387 55.357 54.840 0.217 0.000 0.834 359 L CB 0.194 42.448 42.059 0.325 0.000 1.029 359 L HN 0.493 nan 8.230 nan 0.000 0.473 360 Q N 0.168 120.045 119.800 0.128 0.000 2.327 360 Q HA 0.458 5.348 4.340 0.917 0.000 0.265 360 Q C -1.628 174.288 176.000 -0.140 0.000 0.993 360 Q CA -0.300 55.457 55.803 -0.077 0.000 0.885 360 Q CB 3.543 32.094 28.738 -0.312 0.000 1.379 360 Q HN -0.123 nan 8.270 nan 0.000 0.408 361 V N 0.371 120.167 119.914 -0.196 0.000 2.769 361 V HA 0.789 5.459 4.120 0.917 0.000 0.312 361 V C -0.289 175.547 176.094 -0.430 0.000 1.058 361 V CA -0.712 61.438 62.300 -0.250 0.000 0.952 361 V CB 1.903 33.640 31.823 -0.142 0.000 1.019 361 V HN 0.703 nan 8.190 nan 0.000 0.445 362 S N 3.312 118.677 115.700 -0.559 0.000 2.614 362 S HA 0.536 5.556 4.470 0.917 0.000 0.259 362 S C -2.953 171.396 174.600 -0.419 0.000 1.118 362 S CA -0.749 57.080 58.200 -0.619 0.000 1.065 362 S CB 1.640 64.116 63.200 -1.206 0.000 1.121 362 S HN 0.613 nan 8.310 nan 0.000 0.458 363 P HA 0.394 nan 4.420 nan 0.000 0.274 363 P C -0.478 176.746 177.300 -0.126 0.000 1.237 363 P CA -0.362 62.642 63.100 -0.160 0.000 0.793 363 P CB 0.471 32.097 31.700 -0.122 0.000 0.977 364 A N 1.612 124.384 122.820 -0.080 0.000 2.386 364 A HA 0.405 5.275 4.320 0.917 0.000 0.246 364 A C -0.344 177.215 177.584 -0.042 0.000 1.089 364 A CA -0.043 51.972 52.037 -0.036 0.000 0.790 364 A CB -0.071 18.920 19.000 -0.015 0.000 1.042 364 A HN 0.368 nan 8.150 nan 0.000 0.497 365 V N 2.009 121.896 119.914 -0.045 0.000 2.531 365 V HA 0.285 4.955 4.120 0.917 0.000 0.301 365 V C -0.825 175.126 176.094 -0.238 0.000 1.034 365 V CA -0.805 61.401 62.300 -0.156 0.000 0.865 365 V CB 1.663 33.334 31.823 -0.252 0.000 0.995 365 V HN 0.891 nan 8.190 nan 0.000 0.424 366 N N 4.120 122.715 118.700 -0.176 0.000 2.425 366 N HA 0.630 5.920 4.740 0.917 0.000 0.268 366 N C -0.705 174.689 175.510 -0.194 0.000 0.991 366 N CA -0.410 52.528 53.050 -0.188 0.000 0.931 366 N CB 0.886 39.353 38.487 -0.033 0.000 1.130 366 N HN 0.419 nan 8.380 nan 0.000 0.493 367 F N 0.701 120.580 119.950 -0.119 0.000 2.440 367 F HA 0.108 5.162 4.527 0.878 0.000 0.323 367 F C 1.577 177.334 175.800 -0.072 0.000 1.192 367 F CA -0.189 57.752 58.000 -0.098 0.000 1.252 367 F CB 0.325 39.234 39.000 -0.152 0.000 1.214 367 F HN 0.379 nan 8.300 nan 0.000 0.578 368 H N 2.234 121.366 119.070 0.103 0.000 2.929 368 H HA -0.024 5.080 4.556 0.913 0.000 0.317 368 H C 1.235 176.559 175.328 -0.007 0.000 1.031 368 H CA 0.405 56.465 56.048 0.018 0.000 1.466 368 H CB 0.743 30.495 29.762 -0.017 0.000 1.482 368 H HN 0.841 nan 8.280 nan 0.000 0.561 369 E N 3.562 123.758 120.200 -0.006 0.000 2.219 369 E HA -0.137 4.763 4.350 0.917 0.000 0.198 369 E C 0.987 177.659 176.600 0.119 0.000 0.998 369 E CA 1.179 57.600 56.400 0.036 0.000 0.818 369 E CB 0.257 29.933 29.700 -0.039 0.000 0.741 369 E HN 0.440 nan 8.360 nan 0.000 0.477 370 V N 0.476 120.568 119.914 0.297 0.000 2.379 370 V HA -0.253 4.417 4.120 0.917 0.000 0.245 370 V C 2.508 178.647 176.094 0.076 0.000 1.044 370 V CA 1.595 63.968 62.300 0.121 0.000 1.036 370 V CB -0.280 31.602 31.823 0.098 0.000 0.664 370 V HN 0.546 nan 8.190 nan 0.000 0.453 371 C N -0.323 119.009 119.300 0.053 0.000 2.450 371 C HA 0.016 5.026 4.460 0.917 0.000 0.279 371 C C 2.544 177.593 174.990 0.099 0.000 1.335 371 C CA 0.300 59.320 59.018 0.003 0.000 1.749 371 C CB -0.894 26.596 27.740 -0.415 0.000 1.963 371 C HN 0.515 nan 8.230 nan 0.000 0.501 372 I N 0.963 121.563 120.570 0.050 0.000 2.226 372 I HA -0.160 4.560 4.170 0.917 0.000 0.245 372 I C 2.496 178.651 176.117 0.064 0.000 1.100 372 I CA 1.392 62.715 61.300 0.038 0.000 1.374 372 I CB -0.391 37.617 38.000 0.014 0.000 1.057 372 I HN 0.213 nan 8.210 nan 0.000 0.413 373 E N -0.121 120.118 120.200 0.065 0.000 2.268 373 E HA -0.168 4.732 4.350 0.917 0.000 0.195 373 E C 2.299 178.946 176.600 0.079 0.000 0.995 373 E CA 0.842 57.280 56.400 0.065 0.000 0.836 373 E CB -0.474 29.244 29.700 0.030 0.000 0.763 373 E HN 0.511 nan 8.360 nan 0.000 0.491 374 C N -0.337 119.029 119.300 0.111 0.000 2.486 374 C HA -0.016 4.994 4.460 0.917 0.000 0.279 374 C C 2.769 177.807 174.990 0.080 0.000 1.302 374 C CA 0.231 59.329 59.018 0.133 0.000 1.720 374 C CB -0.685 27.224 27.740 0.281 0.000 2.030 374 C HN 0.193 nan 8.230 nan 0.000 0.490 375 V N 0.085 120.060 119.914 0.102 0.000 2.270 375 V HA -0.194 4.476 4.120 0.917 0.000 0.245 375 V C 2.625 178.714 176.094 -0.008 0.000 1.043 375 V CA 2.402 64.716 62.300 0.024 0.000 1.014 375 V CB -0.998 30.846 31.823 0.034 0.000 0.645 375 V HN 0.613 nan 8.190 nan 0.000 0.447 376 S N -0.398 115.323 115.700 0.034 0.000 2.359 376 S HA -0.313 4.707 4.470 0.917 0.000 0.223 376 S C 2.197 176.901 174.600 0.174 0.000 1.039 376 S CA 2.340 60.593 58.200 0.089 0.000 1.042 376 S CB -0.290 63.029 63.200 0.197 0.000 0.915 376 S HN 0.480 nan 8.310 nan 0.000 0.439 377 R N 0.856 121.449 120.500 0.154 0.000 2.096 377 R HA 0.024 4.914 4.340 0.917 0.000 0.235 377 R C 2.666 179.026 176.300 0.101 0.000 1.127 377 R CA 1.756 57.950 56.100 0.155 0.000 0.968 377 R CB -0.951 29.410 30.300 0.101 0.000 0.861 377 R HN 0.445 nan 8.270 nan 0.000 0.440 378 S N -0.538 115.183 115.700 0.035 0.000 2.356 378 S HA -0.115 4.905 4.470 0.917 0.000 0.223 378 S C 1.968 176.571 174.600 0.004 0.000 1.032 378 S CA 1.245 59.441 58.200 -0.007 0.000 1.005 378 S CB -0.431 62.734 63.200 -0.059 0.000 0.867 378 S HN 0.469 nan 8.310 nan 0.000 0.449 379 A N 0.753 123.548 122.820 -0.043 0.000 1.851 379 A HA 0.011 4.881 4.320 0.917 0.000 0.216 379 A C 1.919 179.488 177.584 -0.024 0.000 1.195 379 A CA 1.721 53.714 52.037 -0.073 0.000 0.622 379 A CB -1.323 17.458 19.000 -0.364 0.000 0.831 379 A HN 0.653 nan 8.150 nan 0.000 0.444 380 F N -0.003 120.006 119.950 0.099 0.000 2.451 380 F HA -0.019 5.060 4.527 0.920 0.000 0.299 380 F C 2.534 178.360 175.800 0.042 0.000 1.101 380 F CA 0.576 58.623 58.000 0.078 0.000 1.436 380 F CB -0.023 39.005 39.000 0.047 0.000 1.074 380 F HN 0.279 nan 8.300 nan 0.000 0.553 381 A N -0.674 122.241 122.820 0.159 0.000 2.072 381 A HA -0.064 4.806 4.320 0.917 0.000 0.216 381 A C 1.902 179.466 177.584 -0.033 0.000 1.156 381 A CA 0.892 52.965 52.037 0.060 0.000 0.701 381 A CB -0.193 18.826 19.000 0.030 0.000 0.816 381 A HN 0.441 nan 8.150 nan 0.000 0.458 382 Q N -2.312 117.434 119.800 -0.091 0.000 2.245 382 Q HA 0.344 5.234 4.340 0.917 0.000 0.236 382 Q C -1.013 174.550 176.000 -0.728 0.000 0.842 382 Q CA -0.079 55.491 55.803 -0.388 0.000 0.945 382 Q CB 0.889 29.341 28.738 -0.476 0.000 1.122 382 Q HN 0.589 nan 8.270 nan 0.000 0.506 383 F N 0.441 120.382 119.950 -0.016 0.000 2.620 383 F HA 0.402 5.481 4.527 0.920 0.000 0.320 383 F C 0.091 175.921 175.800 0.050 0.000 1.069 383 F CA -1.222 56.773 58.000 -0.008 0.000 0.953 383 F CB 1.321 40.286 39.000 -0.058 0.000 1.322 383 F HN -0.379 nan 8.300 nan 0.000 0.479 384 K N 0.764 121.313 120.400 0.248 0.000 2.276 384 K HA 0.058 4.928 4.320 0.917 0.000 0.259 384 K C 1.063 177.808 176.600 0.242 0.000 1.001 384 K CA -0.238 56.166 56.287 0.194 0.000 0.927 384 K CB 0.659 33.242 32.500 0.137 0.000 0.969 384 K HN 0.583 nan 8.250 nan 0.000 0.490 385 K N 1.539 122.085 120.400 0.244 0.000 2.113 385 K HA -0.204 4.666 4.320 0.917 0.000 0.208 385 K C 0.993 177.738 176.600 0.241 0.000 1.047 385 K CA 2.160 58.632 56.287 0.308 0.000 0.928 385 K CB 0.045 32.640 32.500 0.157 0.000 0.716 385 K HN 0.683 nan 8.250 nan 0.000 0.446 386 D N -0.533 119.954 120.400 0.145 0.000 2.328 386 D HA -0.083 5.107 4.640 0.917 0.000 0.221 386 D C 0.969 177.307 176.300 0.063 0.000 1.072 386 D CA 0.310 54.368 54.000 0.097 0.000 0.850 386 D CB 0.256 41.100 40.800 0.072 0.000 0.922 386 D HN 0.243 nan 8.370 nan 0.000 0.516 387 Q N 0.137 119.972 119.800 0.058 0.000 2.392 387 Q HA 0.160 5.050 4.340 0.917 0.000 0.203 387 Q C 0.131 176.068 176.000 -0.104 0.000 0.917 387 Q CA 0.227 56.018 55.803 -0.020 0.000 0.939 387 Q CB 1.833 30.568 28.738 -0.005 0.000 1.063 387 Q HN 0.196 nan 8.270 nan 0.000 0.516 388 V N 0.946 120.820 119.914 -0.067 0.000 2.680 388 V HA 0.489 5.159 4.120 0.917 0.000 0.309 388 V C -0.269 175.799 176.094 -0.043 0.000 1.052 388 V CA -0.835 61.372 62.300 -0.155 0.000 0.908 388 V CB 2.562 34.157 31.823 -0.380 0.000 1.001 388 V HN 0.021 nan 8.190 nan 0.000 0.431 389 R N 2.273 122.739 120.500 -0.056 0.000 2.621 389 R HA 0.425 5.315 4.340 0.917 0.000 0.284 389 R C -1.036 175.262 176.300 -0.004 0.000 0.998 389 R CA -0.729 55.375 56.100 0.007 0.000 0.895 389 R CB 2.028 32.339 30.300 0.019 0.000 1.195 389 R HN 0.747 nan 8.270 nan 0.000 0.450 390 Q N 3.150 122.965 119.800 0.026 0.000 2.373 390 Q HA 0.314 5.204 4.340 0.917 0.000 0.255 390 Q C -0.126 175.880 176.000 0.010 0.000 0.980 390 Q CA 0.215 56.016 55.803 -0.003 0.000 0.882 390 Q CB 1.518 30.271 28.738 0.025 0.000 1.249 390 Q HN 0.590 nan 8.270 nan 0.000 0.438 391 I N 0.127 120.663 120.570 -0.056 0.000 2.947 391 I HA 0.333 5.053 4.170 0.917 0.000 0.301 391 I C -1.890 174.169 176.117 -0.096 0.000 1.453 391 I CA -0.797 60.520 61.300 0.029 0.000 0.984 391 I CB 1.776 39.840 38.000 0.106 0.000 1.333 391 I HN 0.594 nan 8.210 nan 0.000 0.475 392 W N 4.261 125.600 121.300 0.065 0.000 2.573 392 W HA 0.548 5.753 4.660 0.910 0.000 0.326 392 W C 0.207 176.819 176.519 0.156 0.000 1.049 392 W CA -0.375 57.004 57.345 0.056 0.000 1.220 392 W CB 1.961 31.431 29.460 0.017 0.000 1.373 392 W HN 0.308 nan 8.180 nan 0.000 0.507 393 S N 1.369 117.313 115.700 0.407 0.000 2.565 393 S HA 0.365 5.385 4.470 0.917 0.000 0.276 393 S C 1.072 175.898 174.600 0.378 0.000 1.326 393 S CA 0.253 58.763 58.200 0.516 0.000 1.045 393 S CB 0.815 64.363 63.200 0.580 0.000 0.918 393 S HN 0.720 nan 8.310 nan 0.000 0.505 394 G N 2.623 111.605 108.800 0.304 0.000 2.662 394 G HA2 0.448 4.958 3.960 0.917 0.000 0.212 394 G HA3 0.448 4.958 3.960 0.917 0.000 0.212 394 G C 0.288 175.253 174.900 0.108 0.000 1.141 394 G CA 0.435 45.638 45.100 0.172 0.000 0.797 394 G HN 0.949 nan 8.290 nan 0.000 0.531 395 A N -0.100 122.779 122.820 0.098 0.000 2.320 395 A HA 0.756 5.626 4.320 0.917 0.000 0.334 395 A C 0.543 177.983 177.584 -0.240 0.000 1.147 395 A CA 0.046 52.037 52.037 -0.077 0.000 0.820 395 A CB 1.047 19.961 19.000 -0.143 0.000 1.218 395 A HN 0.496 nan 8.150 nan 0.000 0.482 396 G N 0.409 109.063 108.800 -0.244 0.000 2.503 396 G HA2 0.543 5.053 3.960 0.917 0.000 0.257 396 G HA3 0.543 5.053 3.960 0.917 0.000 0.257 396 G C -0.342 174.210 174.900 -0.581 0.000 1.214 396 G CA -0.158 44.794 45.100 -0.247 0.000 0.839 396 G HN 0.766 nan 8.290 nan 0.000 0.559 397 H N -0.293 118.826 119.070 0.083 0.000 2.960 397 H HA 0.244 4.680 4.556 -0.199 0.000 0.338 397 H C 0.165 175.518 175.328 0.041 0.000 1.261 397 H CA -0.727 55.358 56.048 0.060 0.000 1.136 397 H CB 1.833 31.627 29.762 0.053 0.000 1.875 397 H HN 0.451 nan 8.280 nan 0.000 0.550 398 D N 0.223 120.722 120.400 0.164 0.000 2.218 398 D HA -0.088 5.102 4.640 0.917 0.000 0.204 398 D C 1.459 177.702 176.300 -0.096 0.000 0.976 398 D CA 1.032 54.960 54.000 -0.120 0.000 0.853 398 D CB 0.132 40.689 40.800 -0.405 0.000 0.939 398 D HN 0.316 nan 8.370 nan 0.000 0.481 399 S N 0.334 116.129 115.700 0.158 0.000 2.420 399 S HA -0.170 4.850 4.470 0.917 0.000 0.237 399 S C 2.230 177.000 174.600 0.283 0.000 1.023 399 S CA 0.518 58.857 58.200 0.233 0.000 0.991 399 S CB -0.378 62.898 63.200 0.127 0.000 0.792 399 S HN 0.407 nan 8.310 nan 0.000 0.488 400 C N 1.427 120.861 119.300 0.225 0.000 2.422 400 C HA -0.019 4.991 4.460 0.917 0.000 0.279 400 C C 2.768 177.792 174.990 0.057 0.000 1.305 400 C CA 0.366 59.467 59.018 0.137 0.000 1.757 400 C CB -1.041 26.741 27.740 0.071 0.000 1.962 400 C HN 0.528 nan 8.230 nan 0.000 0.499 401 Q N 0.403 120.198 119.800 -0.009 0.000 2.245 401 Q HA -0.075 4.815 4.340 0.917 0.000 0.201 401 Q C 2.374 178.419 176.000 0.074 0.000 0.955 401 Q CA 2.048 57.842 55.803 -0.015 0.000 0.870 401 Q CB -0.839 27.824 28.738 -0.126 0.000 0.945 401 Q HN 0.874 nan 8.270 nan 0.000 0.461 402 T N -2.405 112.166 114.554 0.029 0.000 2.976 402 T HA 0.198 5.098 4.350 0.917 0.000 0.257 402 T C 2.007 176.820 174.700 0.189 0.000 1.051 402 T CA 0.805 62.995 62.100 0.150 0.000 1.141 402 T CB -0.171 68.661 68.868 -0.059 0.000 0.881 402 T HN 0.134 nan 8.240 nan 0.000 0.461 403 A N 3.575 126.495 122.820 0.167 0.000 1.915 403 A HA -0.089 4.781 4.320 0.917 0.000 0.220 403 A C 0.690 178.313 177.584 0.065 0.000 1.198 403 A CA 1.963 54.104 52.037 0.173 0.000 0.647 403 A CB -1.856 17.282 19.000 0.230 0.000 0.825 403 A HN 0.612 nan 8.150 nan 0.000 0.456 404 P HA -0.117 nan 4.420 nan 0.000 0.226 404 P C 0.732 177.816 177.300 -0.360 0.000 1.153 404 P CA 1.359 64.319 63.100 -0.234 0.000 0.777 404 P CB -0.202 31.270 31.700 -0.380 0.000 0.794 405 H N -0.879 118.153 119.070 -0.063 0.000 2.481 405 H HA 0.184 5.287 4.556 0.912 0.000 0.291 405 H C 1.057 176.411 175.328 0.043 0.000 1.009 405 H CA 0.632 56.606 56.048 -0.122 0.000 1.282 405 H CB 0.772 30.308 29.762 -0.376 0.000 1.457 405 H HN 0.014 nan 8.280 nan 0.000 0.525 406 V N -0.857 119.193 119.914 0.226 0.000 3.040 406 V HA 0.476 5.146 4.120 0.917 0.000 0.312 406 V C -2.798 173.351 176.094 0.091 0.000 1.115 406 V CA -2.780 59.627 62.300 0.178 0.000 0.998 406 V CB 2.717 34.686 31.823 0.242 0.000 1.042 406 V HN -0.145 nan 8.190 nan 0.000 0.433 407 P HA 0.183 nan 4.420 nan 0.000 0.260 407 P C -0.191 176.952 177.300 -0.261 0.000 1.207 407 P CA 0.889 63.837 63.100 -0.253 0.000 0.780 407 P CB 0.179 31.485 31.700 -0.656 0.000 0.789 408 T N 0.782 115.256 114.554 -0.132 0.000 2.906 408 T HA 0.663 5.563 4.350 0.917 0.000 0.295 408 T C -1.061 173.367 174.700 -0.454 0.000 1.075 408 T CA -0.607 61.315 62.100 -0.297 0.000 1.005 408 T CB 1.706 70.542 68.868 -0.055 0.000 1.136 408 T HN 0.245 nan 8.240 nan 0.000 0.498 409 S N 1.609 116.840 115.700 -0.781 0.000 2.567 409 S HA 0.715 5.736 4.470 0.917 0.000 0.270 409 S C -1.633 172.495 174.600 -0.787 0.000 1.152 409 S CA -0.786 56.911 58.200 -0.838 0.000 0.835 409 S CB 1.316 64.254 63.200 -0.437 0.000 1.115 409 S HN 0.850 nan 8.310 nan 0.000 0.459 410 M N 2.731 121.887 119.600 -0.740 0.000 2.644 410 M HA 0.612 5.642 4.480 0.917 0.000 0.304 410 M C -1.333 174.755 176.300 -0.353 0.000 1.215 410 M CA -0.645 54.348 55.300 -0.511 0.000 0.871 410 M CB 2.089 34.323 32.600 -0.609 0.000 1.740 410 M HN 0.500 nan 8.290 nan 0.000 0.464 411 I N 1.304 121.744 120.570 -0.217 0.000 2.436 411 I HA 0.452 5.172 4.170 0.917 0.000 0.289 411 I C -1.261 174.904 176.117 0.081 0.000 1.010 411 I CA -0.295 60.934 61.300 -0.118 0.000 1.098 411 I CB 1.539 39.505 38.000 -0.058 0.000 1.266 411 I HN 0.546 nan 8.210 nan 0.000 0.434 412 F N 6.230 126.141 119.950 -0.065 0.000 2.422 412 F HA 0.622 5.648 4.527 0.833 0.000 0.333 412 F C 0.306 176.060 175.800 -0.077 0.000 1.095 412 F CA -1.107 56.866 58.000 -0.044 0.000 1.038 412 F CB 1.964 40.954 39.000 -0.016 0.000 1.156 412 F HN 0.340 nan 8.300 nan 0.000 0.483 413 I N 0.735 121.365 120.570 0.100 0.000 2.693 413 I HA 0.603 5.323 4.170 0.917 0.000 0.303 413 I C -2.898 173.172 176.117 -0.079 0.000 1.025 413 I CA -3.081 58.200 61.300 -0.032 0.000 1.086 413 I CB 1.606 39.558 38.000 -0.081 0.000 1.268 413 I HN 0.198 nan 8.210 nan 0.000 0.440 414 P HA 0.059 nan 4.420 nan 0.000 0.266 414 P C -0.923 176.308 177.300 -0.116 0.000 1.193 414 P CA 0.143 63.191 63.100 -0.086 0.000 0.770 414 P CB 0.512 32.168 31.700 -0.074 0.000 0.836 415 S N 2.056 117.704 115.700 -0.086 0.000 2.552 415 S HA 0.222 5.242 4.470 0.917 0.000 0.314 415 S C -0.258 174.337 174.600 -0.007 0.000 1.099 415 S CA -0.841 57.319 58.200 -0.067 0.000 1.070 415 S CB 0.687 63.848 63.200 -0.065 0.000 0.998 415 S HN 0.318 nan 8.310 nan 0.000 0.474 416 K N 2.205 122.633 120.400 0.047 0.000 2.530 416 K HA -0.085 4.785 4.320 0.917 0.000 0.280 416 K C -0.320 176.311 176.600 0.051 0.000 1.004 416 K CA 0.709 57.048 56.287 0.086 0.000 1.071 416 K CB 0.079 32.693 32.500 0.190 0.000 0.876 416 K HN 0.619 nan 8.250 nan 0.000 0.487 417 D N 2.630 123.044 120.400 0.023 0.000 3.070 417 D HA -0.208 4.982 4.640 0.917 0.000 0.220 417 D C 0.700 177.000 176.300 -0.000 0.000 1.176 417 D CA 1.582 55.585 54.000 0.005 0.000 0.924 417 D CB -1.385 39.414 40.800 -0.001 0.000 1.124 417 D HN 0.999 nan 8.370 nan 0.000 0.411 418 G N -0.663 108.137 108.800 -0.000 0.000 2.175 418 G HA2 -0.325 4.185 3.960 0.917 0.000 0.265 418 G HA3 -0.325 4.185 3.960 0.917 0.000 0.265 418 G C 0.213 175.108 174.900 -0.010 0.000 0.979 418 G CA 0.624 45.716 45.100 -0.012 0.000 0.663 418 G HN 0.591 nan 8.290 nan 0.000 0.533 419 L N 1.165 122.397 121.223 0.015 0.000 2.331 419 L HA 0.784 5.674 4.340 0.917 0.000 0.278 419 L C 0.272 177.173 176.870 0.053 0.000 1.106 419 L CA 0.673 55.532 54.840 0.032 0.000 0.824 419 L CB 1.599 43.691 42.059 0.056 0.000 1.142 419 L HN 0.319 nan 8.230 nan 0.000 0.443 420 S N 2.759 118.484 115.700 0.042 0.000 2.671 420 S HA 0.445 5.465 4.470 0.917 0.000 0.277 420 S C -0.679 174.003 174.600 0.135 0.000 1.165 420 S CA -0.438 57.810 58.200 0.080 0.000 0.822 420 S CB 0.544 63.753 63.200 0.014 0.000 1.150 420 S HN 0.871 nan 8.310 nan 0.000 0.479 421 H N 0.552 119.656 119.070 0.058 0.000 2.692 421 H HA -0.145 4.946 4.556 0.891 0.000 0.316 421 H C -0.266 175.050 175.328 -0.020 0.000 1.176 421 H CA 0.948 57.011 56.048 0.026 0.000 1.142 421 H CB -1.163 28.607 29.762 0.014 0.000 1.475 421 H HN 0.473 nan 8.280 nan 0.000 0.423 422 N N -0.629 118.131 118.700 0.100 0.000 2.504 422 N HA 0.013 5.303 4.740 0.917 0.000 0.268 422 N C 0.498 176.056 175.510 0.080 0.000 1.184 422 N CA -0.567 52.496 53.050 0.021 0.000 0.875 422 N CB 1.053 39.590 38.487 0.084 0.000 1.630 422 N HN 0.107 nan 8.380 nan 0.000 0.486 423 Y N 0.785 121.099 120.300 0.024 0.000 2.207 423 Y HA -0.195 4.905 4.550 0.917 0.000 0.287 423 Y C 0.860 176.693 175.900 -0.111 0.000 1.156 423 Y CA 1.196 59.245 58.100 -0.086 0.000 1.182 423 Y CB 0.044 38.334 38.460 -0.283 0.000 0.979 423 Y HN 0.554 nan 8.280 nan 0.000 0.521 424 Y N 0.280 120.654 120.300 0.123 0.000 2.470 424 Y HA 0.073 5.172 4.550 0.915 0.000 0.284 424 Y C 0.720 176.739 175.900 0.198 0.000 1.188 424 Y CA -0.462 57.635 58.100 -0.006 0.000 1.269 424 Y CB -0.312 37.981 38.460 -0.278 0.000 1.094 424 Y HN 0.012 nan 8.280 nan 0.000 0.518 425 E N 1.034 121.435 120.200 0.334 0.000 2.465 425 E HA -0.082 4.818 4.350 0.917 0.000 0.260 425 E C -1.393 175.513 176.600 0.509 0.000 0.980 425 E CA 0.236 56.836 56.400 0.333 0.000 0.927 425 E CB 0.354 30.222 29.700 0.279 0.000 0.934 425 E HN 0.327 nan 8.360 nan 0.000 0.459 426 Y N 2.009 122.434 120.300 0.208 0.000 2.457 426 Y HA 0.333 5.435 4.550 0.920 0.000 0.343 426 Y C -1.291 174.452 175.900 -0.261 0.000 0.994 426 Y CA -0.533 57.614 58.100 0.079 0.000 1.031 426 Y CB 2.031 40.553 38.460 0.105 0.000 1.246 426 Y HN 0.386 nan 8.280 nan 0.000 0.449 427 S N 2.934 117.749 115.700 -1.475 0.000 2.575 427 S HA 0.429 5.449 4.470 0.917 0.000 0.278 427 S C -1.036 172.752 174.600 -1.352 0.000 1.139 427 S CA -0.944 56.566 58.200 -1.151 0.000 0.954 427 S CB 1.355 63.994 63.200 -0.936 0.000 1.054 427 S HN 0.770 nan 8.310 nan 0.000 0.483 428 S N 2.525 117.775 115.700 -0.749 0.000 2.603 428 S HA 0.402 5.422 4.470 0.917 0.000 0.268 428 S C -2.080 172.339 174.600 -0.302 0.000 1.317 428 S CA -0.972 56.963 58.200 -0.442 0.000 1.012 428 S CB 0.375 63.536 63.200 -0.065 0.000 0.926 428 S HN 0.350 nan 8.310 nan 0.000 0.539 429 P HA -0.105 nan 4.420 nan 0.000 0.217 429 P C 1.424 178.688 177.300 -0.060 0.000 1.150 429 P CA 1.437 64.481 63.100 -0.094 0.000 0.832 429 P CB -0.007 31.675 31.700 -0.030 0.000 0.787 430 E N 0.717 120.893 120.200 -0.040 0.000 2.051 430 E HA -0.226 4.674 4.350 0.917 0.000 0.192 430 E C 1.770 178.358 176.600 -0.020 0.000 0.991 430 E CA 1.301 57.697 56.400 -0.007 0.000 0.799 430 E CB -0.560 29.147 29.700 0.011 0.000 0.748 430 E HN 0.207 nan 8.360 nan 0.000 0.449 431 E N 0.401 120.555 120.200 -0.076 0.000 2.077 431 E HA -0.180 4.720 4.350 0.917 0.000 0.193 431 E C 2.198 178.745 176.600 -0.090 0.000 0.989 431 E CA 1.470 57.810 56.400 -0.099 0.000 0.800 431 E CB -0.160 29.448 29.700 -0.153 0.000 0.746 431 E HN 0.383 nan 8.360 nan 0.000 0.452 432 I N 0.926 121.427 120.570 -0.115 0.000 2.127 432 I HA -0.294 4.426 4.170 0.917 0.000 0.241 432 I C 2.532 178.671 176.117 0.036 0.000 1.075 432 I CA 1.231 62.489 61.300 -0.071 0.000 1.334 432 I CB -0.153 37.785 38.000 -0.104 0.000 1.040 432 I HN 0.060 nan 8.210 nan 0.000 0.405 433 E N 1.359 121.591 120.200 0.053 0.000 2.068 433 E HA -0.287 4.613 4.350 0.917 0.000 0.207 433 E C 1.902 178.608 176.600 0.176 0.000 1.032 433 E CA 2.096 58.580 56.400 0.140 0.000 0.839 433 E CB -0.191 29.566 29.700 0.095 0.000 0.758 433 E HN 0.358 nan 8.360 nan 0.000 0.457 434 N N -0.346 118.436 118.700 0.137 0.000 2.104 434 N HA -0.120 5.170 4.740 0.917 0.000 0.190 434 N C 1.758 177.329 175.510 0.102 0.000 1.024 434 N CA 1.414 54.590 53.050 0.209 0.000 0.853 434 N CB -0.984 37.582 38.487 0.132 0.000 1.008 434 N HN 0.356 nan 8.380 nan 0.000 0.424 435 G N 0.333 109.151 108.800 0.030 0.000 2.421 435 G HA2 -0.259 4.251 3.960 0.917 0.000 0.216 435 G HA3 -0.259 4.251 3.960 0.917 0.000 0.216 435 G C 1.410 176.342 174.900 0.053 0.000 1.171 435 G CA 0.582 45.688 45.100 0.010 0.000 0.775 435 G HN 0.339 nan 8.290 nan 0.000 0.543 436 F N 1.677 121.607 119.950 -0.033 0.000 2.102 436 F HA 0.035 5.108 4.527 0.910 0.000 0.298 436 F C 2.562 178.336 175.800 -0.042 0.000 1.105 436 F CA 1.780 59.752 58.000 -0.046 0.000 1.239 436 F CB -0.358 38.613 39.000 -0.047 0.000 0.991 436 F HN 0.063 nan 8.300 nan 0.000 0.474 437 K N 0.036 120.218 120.400 -0.364 0.000 2.113 437 K HA -0.170 4.700 4.320 0.917 0.000 0.208 437 K C 2.003 178.445 176.600 -0.264 0.000 1.047 437 K CA 1.825 57.874 56.287 -0.396 0.000 0.928 437 K CB -0.449 31.986 32.500 -0.109 0.000 0.716 437 K HN 0.259 nan 8.250 nan 0.000 0.446 438 V N 0.958 120.805 119.914 -0.111 0.000 2.323 438 V HA -0.207 4.463 4.120 0.917 0.000 0.244 438 V C 2.072 178.055 176.094 -0.185 0.000 1.041 438 V CA 1.342 63.586 62.300 -0.094 0.000 1.025 438 V CB -0.383 31.410 31.823 -0.051 0.000 0.656 438 V HN 0.274 nan 8.190 nan 0.000 0.451 439 L N 0.200 121.307 121.223 -0.194 0.000 1.990 439 L HA -0.205 4.685 4.340 0.917 0.000 0.213 439 L C 2.306 178.995 176.870 -0.300 0.000 1.072 439 L CA 2.313 57.026 54.840 -0.212 0.000 0.755 439 L CB -0.704 41.299 42.059 -0.092 0.000 0.889 439 L HN 0.337 nan 8.230 nan 0.000 0.432 440 L N -0.322 120.653 121.223 -0.413 0.000 1.990 440 L HA -0.290 4.601 4.340 0.917 0.000 0.213 440 L C 2.569 179.281 176.870 -0.262 0.000 1.072 440 L CA 2.535 57.127 54.840 -0.414 0.000 0.755 440 L CB -1.020 40.621 42.059 -0.698 0.000 0.889 440 L HN 0.598 nan 8.230 nan 0.000 0.432 441 Q N -0.879 118.767 119.800 -0.255 0.000 2.167 441 Q HA -0.114 4.776 4.340 0.917 0.000 0.202 441 Q C 2.113 178.022 176.000 -0.150 0.000 0.970 441 Q CA 1.614 57.318 55.803 -0.166 0.000 0.855 441 Q CB -0.235 28.417 28.738 -0.144 0.000 0.911 441 Q HN 0.679 nan 8.270 nan 0.000 0.438 442 A N 0.566 123.247 122.820 -0.232 0.000 1.877 442 A HA -0.186 4.684 4.320 0.917 0.000 0.216 442 A C 2.017 179.344 177.584 -0.428 0.000 1.186 442 A CA 1.431 53.273 52.037 -0.326 0.000 0.620 442 A CB -0.708 18.015 19.000 -0.462 0.000 0.822 442 A HN 0.502 nan 8.150 nan 0.000 0.443 443 I N -0.290 120.013 120.570 -0.446 0.000 2.179 443 I HA -0.279 4.441 4.170 0.917 0.000 0.242 443 I C 2.324 178.497 176.117 0.092 0.000 1.088 443 I CA 1.452 62.629 61.300 -0.204 0.000 1.357 443 I CB -0.295 37.655 38.000 -0.084 0.000 1.051 443 I HN 0.330 nan 8.210 nan 0.000 0.409 444 I N 0.627 121.252 120.570 0.092 0.000 2.208 444 I HA -0.355 4.365 4.170 0.917 0.000 0.245 444 I C 2.093 178.287 176.117 0.129 0.000 1.097 444 I CA 1.854 63.233 61.300 0.133 0.000 1.363 444 I CB -0.654 37.356 38.000 0.017 0.000 1.051 444 I HN 0.340 nan 8.210 nan 0.000 0.413 445 N N -0.192 118.557 118.700 0.080 0.000 2.084 445 N HA -0.257 5.033 4.740 0.917 0.000 0.190 445 N C 2.022 177.658 175.510 0.209 0.000 1.030 445 N CA 1.254 54.373 53.050 0.116 0.000 0.849 445 N CB -0.225 38.306 38.487 0.074 0.000 1.012 445 N HN 0.265 nan 8.380 nan 0.000 0.423 446 Y N 1.899 122.280 120.300 0.134 0.000 2.181 446 Y HA -0.228 4.878 4.550 0.926 0.000 0.288 446 Y C 2.100 178.177 175.900 0.295 0.000 1.146 446 Y CA 1.644 59.911 58.100 0.279 0.000 1.164 446 Y CB -0.397 38.306 38.460 0.405 0.000 0.982 446 Y HN 0.072 nan 8.280 nan 0.000 0.515 447 D N -0.442 120.125 120.400 0.279 0.000 2.123 447 D HA -0.218 4.972 4.640 0.917 0.000 0.196 447 D C 1.770 178.162 176.300 0.153 0.000 0.992 447 D CA 1.749 55.883 54.000 0.223 0.000 0.833 447 D CB -0.326 40.648 40.800 0.290 0.000 0.954 447 D HN 0.283 nan 8.370 nan 0.000 0.455 448 N N -0.794 117.998 118.700 0.153 0.000 2.166 448 N HA -0.196 5.094 4.740 0.917 0.000 0.186 448 N C 1.670 177.242 175.510 0.104 0.000 1.019 448 N CA 0.765 53.890 53.050 0.125 0.000 0.856 448 N CB -0.520 38.044 38.487 0.128 0.000 0.993 448 N HN 0.456 nan 8.380 nan 0.000 0.426 449 Y N 2.170 122.439 120.300 -0.052 0.000 2.128 449 Y HA -0.189 4.911 4.550 0.917 0.000 0.284 449 Y C 2.384 178.189 175.900 -0.160 0.000 1.154 449 Y CA 1.516 59.552 58.100 -0.107 0.000 1.149 449 Y CB -0.020 38.350 38.460 -0.151 0.000 0.976 449 Y HN -0.050 nan 8.280 nan 0.000 0.505 450 R N -0.299 119.938 120.500 -0.438 0.000 2.117 450 R HA -0.202 4.688 4.340 0.917 0.000 0.243 450 R C 2.115 178.274 176.300 -0.235 0.000 1.143 450 R CA 1.773 57.569 56.100 -0.508 0.000 0.968 450 R CB -0.825 29.146 30.300 -0.548 0.000 0.863 450 R HN 0.292 nan 8.270 nan 0.000 0.444 451 V N 1.473 121.389 119.914 0.004 0.000 2.255 451 V HA -0.281 4.389 4.120 0.917 0.000 0.247 451 V C 2.253 178.322 176.094 -0.043 0.000 1.051 451 V CA 2.056 64.389 62.300 0.055 0.000 1.018 451 V CB -0.428 31.431 31.823 0.060 0.000 0.641 451 V HN 0.264 nan 8.190 nan 0.000 0.445 452 I N -0.367 120.156 120.570 -0.079 0.000 2.226 452 I HA -0.248 4.472 4.170 0.917 0.000 0.245 452 I C 2.708 178.729 176.117 -0.160 0.000 1.100 452 I CA 1.784 63.038 61.300 -0.076 0.000 1.374 452 I CB -0.494 37.508 38.000 0.003 0.000 1.057 452 I HN 0.211 nan 8.210 nan 0.000 0.413 453 R N 1.656 121.926 120.500 -0.383 0.000 2.127 453 R HA -0.083 4.807 4.340 0.917 0.000 0.238 453 R C 1.517 177.693 176.300 -0.208 0.000 1.134 453 R CA 0.950 56.798 56.100 -0.419 0.000 0.975 453 R CB -0.620 29.216 30.300 -0.774 0.000 0.865 453 R HN 0.395 nan 8.270 nan 0.000 0.447 454 G N 0.000 108.702 108.800 -0.164 0.000 5.446 454 G HA2 0.000 4.510 3.960 0.917 0.000 0.244 454 G HA3 0.000 4.510 3.960 0.917 0.000 0.244 454 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 454 G HN 0.000 nan 8.290 nan 0.000 0.925