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 1i3r_1_F DATA FIRST_RESID 1 DATA SEQUENCE GKKVITAFNE GLKGGGGSLV GGGSGGGGSR PWFLEYCKSE cHFYNGTQRV DATA SEQUENCE RLLVRYFYNL EENLRFDSDV GEFRAVTELG RPDAENWNSQ PEFLEQKRAE DATA SEQUENCE VDTVcRHNYE IFDNFLVPRR VEPTVTVYPT KTQPLEHHNL LVcSVSDFYP DATA SEQUENCE GNIEVRWFRN GKEEKTGIVS TGLVRNGDWT FQTLVMLETV PQSGEVYTcQ DATA SEQUENCE VEHPSLTDPV TVEWKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.961 174.900 0.101 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 K N 0.878 121.321 120.400 0.071 0.000 2.788 2 K HA 0.515 4.835 4.320 0.000 0.000 0.190 2 K C 0.552 177.114 176.600 -0.063 0.000 1.143 2 K CA 0.254 56.571 56.287 0.050 0.000 1.099 2 K CB 0.559 33.064 32.500 0.009 0.000 0.767 2 K HN 0.473 nan 8.250 nan 0.000 0.466 3 K N 0.480 120.858 120.400 -0.037 0.000 2.477 3 K HA 0.237 4.557 4.320 0.000 0.000 0.208 3 K C -0.794 175.773 176.600 -0.054 0.000 1.117 3 K CA 0.526 56.766 56.287 -0.078 0.000 1.039 3 K CB 1.191 33.651 32.500 -0.067 0.000 0.937 3 K HN 0.160 nan 8.250 nan 0.000 0.570 4 V N 3.360 123.278 119.914 0.007 0.000 2.350 4 V HA 0.365 4.485 4.120 0.000 0.000 0.276 4 V C 0.433 176.582 176.094 0.091 0.000 1.028 4 V CA -0.715 61.608 62.300 0.037 0.000 0.860 4 V CB 1.237 33.086 31.823 0.042 0.000 0.990 4 V HN 0.062 nan 8.190 nan 0.000 0.453 5 I N 4.990 125.581 120.570 0.035 0.000 2.598 5 I HA 0.149 4.320 4.170 0.000 0.000 0.284 5 I C 0.989 177.152 176.117 0.077 0.000 1.140 5 I CA 0.408 61.728 61.300 0.033 0.000 1.420 5 I CB 1.007 39.047 38.000 0.066 0.000 1.387 5 I HN 0.738 nan 8.210 nan 0.000 0.553 6 T N 3.521 118.133 114.554 0.097 0.000 2.837 6 T HA 0.719 5.069 4.350 0.000 0.000 0.285 6 T C -0.150 174.512 174.700 -0.064 0.000 0.984 6 T CA -0.905 61.192 62.100 -0.004 0.000 1.049 6 T CB 1.692 70.499 68.868 -0.101 0.000 0.947 6 T HN 0.637 nan 8.240 nan 0.000 0.472 7 A N 2.920 125.712 122.820 -0.047 0.000 2.303 7 A HA 0.693 5.013 4.320 0.000 0.000 0.317 7 A C -0.224 177.323 177.584 -0.062 0.000 1.149 7 A CA -0.895 51.131 52.037 -0.018 0.000 0.822 7 A CB 0.059 19.101 19.000 0.070 0.000 1.131 7 A HN 0.783 nan 8.150 nan 0.000 0.493 8 F N 1.057 121.037 119.950 0.049 0.000 2.518 8 F HA 0.145 4.672 4.527 -0.000 0.000 0.359 8 F C 1.013 176.830 175.800 0.027 0.000 1.118 8 F CA 0.689 58.702 58.000 0.022 0.000 1.287 8 F CB 0.615 39.622 39.000 0.011 0.000 1.132 8 F HN 0.663 nan 8.300 nan 0.000 0.587 9 N N 1.907 120.730 118.700 0.206 0.000 2.419 9 N HA 0.154 4.894 4.740 0.000 0.000 0.264 9 N C -1.008 174.602 175.510 0.167 0.000 1.031 9 N CA -0.379 52.761 53.050 0.149 0.000 0.951 9 N CB 0.562 39.120 38.487 0.118 0.000 1.101 9 N HN 0.460 nan 8.380 nan 0.000 0.488 10 E N 1.264 121.546 120.200 0.137 0.000 2.283 10 E HA 0.497 4.847 4.350 0.000 0.000 0.278 10 E C 0.063 176.674 176.600 0.018 0.000 1.027 10 E CA -0.460 56.017 56.400 0.127 0.000 0.843 10 E CB 0.939 30.733 29.700 0.157 0.000 1.062 10 E HN 0.620 nan 8.360 nan 0.000 0.401 11 G N 2.985 111.694 108.800 -0.152 0.000 2.476 11 G HA2 0.370 4.330 3.960 0.000 0.000 0.286 11 G HA3 0.370 4.330 3.960 0.000 0.000 0.286 11 G C -0.862 173.968 174.900 -0.118 0.000 1.177 11 G CA -0.620 44.126 45.100 -0.590 0.000 0.870 11 G HN 0.393 nan 8.290 nan 0.000 0.528 12 L N 0.888 122.095 121.223 -0.027 0.000 2.292 12 L HA 0.340 4.680 4.340 0.000 0.000 0.284 12 L C 0.613 177.687 176.870 0.341 0.000 1.065 12 L CA -0.173 54.765 54.840 0.164 0.000 0.806 12 L CB 1.322 43.401 42.059 0.034 0.000 1.175 12 L HN 0.529 nan 8.230 nan 0.000 0.431 13 K N 1.371 121.886 120.400 0.192 0.000 2.118 13 K HA 0.586 4.906 4.320 0.000 0.000 0.264 13 K C 0.315 176.857 176.600 -0.097 0.000 1.000 13 K CA -0.408 55.846 56.287 -0.055 0.000 0.929 13 K CB 1.544 33.961 32.500 -0.139 0.000 1.021 13 K HN 0.788 nan 8.250 nan 0.000 0.463 14 G N -0.131 108.555 108.800 -0.191 0.000 3.016 14 G HA2 0.558 4.518 3.960 0.000 0.000 0.270 14 G HA3 0.558 4.518 3.960 0.000 0.000 0.270 14 G C -0.514 174.296 174.900 -0.150 0.000 1.352 14 G CA -0.870 44.146 45.100 -0.139 0.000 1.060 14 G HN 0.598 nan 8.290 nan 0.000 0.538 15 G N -2.233 106.496 108.800 -0.117 0.000 2.588 15 G HA2 0.647 4.608 3.960 0.000 0.000 0.281 15 G HA3 0.647 4.608 3.960 0.000 0.000 0.281 15 G C 0.494 175.322 174.900 -0.120 0.000 1.236 15 G CA 0.566 45.599 45.100 -0.110 0.000 0.969 15 G HN 1.992 nan 8.290 nan 0.000 0.504 16 G N -2.391 106.345 108.800 -0.106 0.000 2.612 16 G HA2 0.441 4.401 3.960 0.000 0.000 0.686 16 G HA3 0.441 4.401 3.960 0.000 0.000 0.686 16 G C 0.853 175.685 174.900 -0.113 0.000 1.274 16 G CA 0.458 45.496 45.100 -0.102 0.000 0.849 16 G HN 2.502 nan 8.290 nan 0.000 0.595 17 G N -1.168 107.574 108.800 -0.098 0.000 2.283 17 G HA2 0.056 4.016 3.960 0.000 0.000 0.280 17 G HA3 0.056 4.016 3.960 0.000 0.000 0.280 17 G C 0.650 175.494 174.900 -0.093 0.000 1.029 17 G CA 1.388 46.431 45.100 -0.096 0.000 0.840 17 G HN 1.954 nan 8.290 nan 0.000 0.505 18 S N -0.624 115.026 115.700 -0.082 0.000 2.564 18 S HA 0.594 5.064 4.470 0.000 0.000 0.278 18 S C 0.605 175.169 174.600 -0.061 0.000 1.333 18 S CA -0.059 58.094 58.200 -0.078 0.000 1.048 18 S CB 1.162 64.321 63.200 -0.069 0.000 0.900 18 S HN 0.486 nan 8.310 nan 0.000 0.505 19 L N 2.176 123.365 121.223 -0.057 0.000 2.341 19 L HA 0.431 4.771 4.340 0.000 0.000 0.267 19 L C 1.114 177.969 176.870 -0.025 0.000 1.009 19 L CA -0.943 53.874 54.840 -0.038 0.000 0.819 19 L CB 1.388 43.426 42.059 -0.035 0.000 1.323 19 L HN 0.384 nan 8.230 nan 0.000 0.425 20 V N 1.269 121.173 119.914 -0.016 0.000 2.828 20 V HA -0.170 3.950 4.120 0.000 0.000 0.260 20 V C 1.780 177.875 176.094 0.002 0.000 1.101 20 V CA 2.065 64.360 62.300 -0.007 0.000 1.123 20 V CB -1.329 30.491 31.823 -0.004 0.000 0.704 20 V HN 1.207 nan 8.190 nan 0.000 0.493 21 G N -0.695 108.108 108.800 0.005 0.000 4.754 21 G HA2 -0.232 3.728 3.960 0.000 0.000 0.222 21 G HA3 -0.232 3.728 3.960 0.000 0.000 0.222 21 G C 1.410 176.328 174.900 0.029 0.000 1.377 21 G CA 1.047 46.161 45.100 0.024 0.000 0.942 21 G HN 1.650 nan 8.290 nan 0.000 0.671 22 G N -0.176 108.638 108.800 0.023 0.000 5.059 22 G HA2 0.284 4.244 3.960 0.000 0.000 0.336 22 G HA3 0.284 4.244 3.960 0.000 0.000 0.336 22 G C 1.470 176.384 174.900 0.023 0.000 1.364 22 G CA 2.443 47.555 45.100 0.020 0.000 1.020 22 G HN 3.055 nan 8.290 nan 0.000 0.807 23 G N -1.742 107.073 108.800 0.025 0.000 2.484 23 G HA2 0.142 4.102 3.960 0.000 0.000 0.225 23 G HA3 0.142 4.102 3.960 0.000 0.000 0.225 23 G C 0.908 175.815 174.900 0.013 0.000 1.250 23 G CA 1.711 46.821 45.100 0.017 0.000 0.926 23 G HN 2.139 nan 8.290 nan 0.000 0.581 24 S N -1.105 114.599 115.700 0.005 0.000 2.891 24 S HA 0.504 4.974 4.470 0.000 0.000 0.247 24 S C 1.153 175.760 174.600 0.012 0.000 1.063 24 S CA 1.676 59.883 58.200 0.012 0.000 0.857 24 S CB -0.022 63.187 63.200 0.014 0.000 0.800 24 S HN 2.822 nan 8.310 nan 0.000 0.540 25 G N 0.274 109.080 108.800 0.009 0.000 2.607 25 G HA2 0.139 4.099 3.960 0.000 0.000 0.613 25 G HA3 0.139 4.099 3.960 0.000 0.000 0.613 25 G C 0.393 175.302 174.900 0.015 0.000 1.099 25 G CA 0.022 45.129 45.100 0.012 0.000 1.280 25 G HN 0.717 nan 8.290 nan 0.000 0.573 26 G N 0.057 108.866 108.800 0.015 0.000 2.570 26 G HA2 0.538 4.499 3.960 0.000 0.000 0.209 26 G HA3 0.538 4.499 3.960 0.000 0.000 0.209 26 G C 1.847 176.758 174.900 0.020 0.000 1.168 26 G CA 1.950 47.063 45.100 0.021 0.000 0.831 26 G HN 2.376 nan 8.290 nan 0.000 0.564 27 G N -0.181 108.631 108.800 0.019 0.000 5.155 27 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 27 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 27 G C 1.570 176.482 174.900 0.021 0.000 1.409 27 G CA 1.014 46.126 45.100 0.019 0.000 0.927 27 G HN 1.365 nan 8.290 nan 0.000 0.710 28 G N 0.893 109.704 108.800 0.019 0.000 2.595 28 G HA2 0.396 4.356 3.960 0.000 0.000 0.213 28 G HA3 0.396 4.356 3.960 0.000 0.000 0.213 28 G C 1.091 176.004 174.900 0.022 0.000 1.141 28 G CA 1.593 46.704 45.100 0.018 0.000 0.806 28 G HN 1.874 nan 8.290 nan 0.000 0.530 29 S N 0.554 116.269 115.700 0.026 0.000 2.537 29 S HA 0.236 4.706 4.470 0.000 0.000 0.286 29 S C 0.374 175.002 174.600 0.046 0.000 1.299 29 S CA -0.667 57.554 58.200 0.036 0.000 1.067 29 S CB 1.404 64.635 63.200 0.051 0.000 0.864 29 S HN 0.389 nan 8.310 nan 0.000 0.494 30 R N 2.630 123.158 120.500 0.047 0.000 2.522 30 R HA 0.175 4.515 4.340 0.000 0.000 0.284 30 R C -2.439 173.916 176.300 0.092 0.000 1.032 30 R CA -1.202 54.931 56.100 0.054 0.000 1.049 30 R CB -0.268 30.054 30.300 0.037 0.000 0.956 30 R HN 0.463 nan 8.270 nan 0.000 0.422 31 P HA 0.125 nan 4.420 nan 0.000 0.275 31 P C -1.191 175.962 177.300 -0.246 0.000 1.227 31 P CA -0.085 62.923 63.100 -0.153 0.000 0.781 31 P CB 0.423 32.072 31.700 -0.084 0.000 0.906 32 W N 1.956 122.756 121.300 -0.833 0.000 3.167 32 W HA 0.597 5.258 4.660 0.000 0.000 0.324 32 W C -2.466 173.358 176.519 -1.158 0.000 1.230 32 W CA -1.080 55.804 57.345 -0.768 0.000 1.184 32 W CB 0.379 29.629 29.460 -0.350 0.000 1.414 32 W HN 0.154 nan 8.180 nan 0.000 0.551 33 F N 2.877 122.870 119.950 0.071 0.000 2.617 33 F HA 0.528 5.055 4.527 -0.000 0.000 0.325 33 F C -0.860 175.002 175.800 0.102 0.000 1.179 33 F CA -0.894 57.059 58.000 -0.077 0.000 0.965 33 F CB 1.741 40.779 39.000 0.063 0.000 1.232 33 F HN 0.169 nan 8.300 nan 0.000 0.461 34 L N 3.012 124.322 121.223 0.145 0.000 2.356 34 L HA 0.689 5.029 4.340 0.000 0.000 0.277 34 L C -0.854 176.214 176.870 0.330 0.000 0.996 34 L CA -0.518 54.483 54.840 0.268 0.000 0.822 34 L CB 1.761 44.026 42.059 0.343 0.000 1.256 34 L HN 0.583 nan 8.230 nan 0.000 0.413 35 E N 3.810 124.233 120.200 0.372 0.000 2.092 35 E HA 0.333 4.683 4.350 0.000 0.000 0.271 35 E C -2.133 174.738 176.600 0.451 0.000 0.919 35 E CA -0.224 56.434 56.400 0.429 0.000 0.760 35 E CB 0.683 30.594 29.700 0.352 0.000 1.106 35 E HN 0.434 nan 8.360 nan 0.000 0.408 36 Y N 4.445 124.940 120.300 0.327 0.000 2.361 36 Y HA 0.552 5.102 4.550 0.001 0.000 0.337 36 Y C -1.519 174.577 175.900 0.327 0.000 0.965 36 Y CA -1.833 56.432 58.100 0.276 0.000 1.091 36 Y CB 1.197 39.791 38.460 0.223 0.000 1.182 36 Y HN 0.717 nan 8.280 nan 0.000 0.450 37 C N 7.282 126.614 119.300 0.054 0.000 2.547 37 C HA 0.768 5.228 4.460 0.000 0.000 0.313 37 C C -1.647 173.152 174.990 -0.318 0.000 1.191 37 C CA -0.652 58.236 59.018 -0.216 0.000 1.474 37 C CB 0.613 28.215 27.740 -0.229 0.000 2.081 37 C HN 0.934 nan 8.230 nan 0.000 0.476 38 K N 4.032 124.236 120.400 -0.326 0.000 2.471 38 K HA 0.509 4.829 4.320 0.000 0.000 0.252 38 K C -0.964 175.479 176.600 -0.263 0.000 0.938 38 K CA -0.167 55.972 56.287 -0.247 0.000 0.796 38 K CB 2.176 34.554 32.500 -0.203 0.000 1.161 38 K HN 0.652 nan 8.250 nan 0.000 0.425 39 S N 2.512 118.029 115.700 -0.306 0.000 2.438 39 S HA 0.212 4.682 4.470 0.000 0.000 0.316 39 S C -0.812 173.564 174.600 -0.373 0.000 1.084 39 S CA -0.812 57.056 58.200 -0.552 0.000 1.107 39 S CB 0.822 63.281 63.200 -1.234 0.000 0.981 39 S HN 0.429 nan 8.310 nan 0.000 0.466 40 E N 1.517 121.540 120.200 -0.295 0.000 2.133 40 E HA 0.327 4.677 4.350 0.000 0.000 0.274 40 E C -1.046 175.364 176.600 -0.316 0.000 0.930 40 E CA -0.559 55.677 56.400 -0.272 0.000 0.770 40 E CB 1.102 30.615 29.700 -0.312 0.000 1.104 40 E HN 0.431 nan 8.360 nan 0.000 0.403 41 c N 3.930 122.399 118.600 -0.219 0.000 2.255 41 c HA 0.260 4.830 4.570 0.000 0.000 0.326 41 c C -0.105 173.635 174.090 -0.584 0.000 1.258 41 c CA -0.694 55.458 56.329 -0.295 0.000 1.676 41 c CB -0.738 41.768 42.510 -0.006 0.000 2.314 41 c HN 0.665 nan 8.230 nan 0.000 0.509 42 H N 2.896 121.673 119.070 -0.489 0.000 2.519 42 H HA 0.388 4.944 4.556 0.001 0.000 0.316 42 H C -0.768 174.040 175.328 -0.867 0.000 1.065 42 H CA -0.000 55.746 56.048 -0.503 0.000 1.264 42 H CB 0.860 30.423 29.762 -0.332 0.000 1.413 42 H HN 0.512 nan 8.280 nan 0.000 0.465 43 F N 2.730 122.466 119.950 -0.357 0.000 2.458 43 F HA 0.264 4.791 4.527 0.000 0.000 0.336 43 F C -0.471 174.991 175.800 -0.562 0.000 1.114 43 F CA -0.783 56.989 58.000 -0.379 0.000 0.987 43 F CB 1.048 39.938 39.000 -0.183 0.000 1.130 43 F HN 0.373 nan 8.300 nan 0.000 0.458 44 Y N 1.631 122.026 120.300 0.159 0.000 2.338 44 Y HA 0.284 4.835 4.550 0.001 0.000 0.328 44 Y C 0.229 176.173 175.900 0.073 0.000 0.965 44 Y CA -1.974 56.186 58.100 0.099 0.000 1.208 44 Y CB 1.249 39.739 38.460 0.050 0.000 1.132 44 Y HN 0.707 nan 8.280 nan 0.000 0.469 45 N N 2.281 121.102 118.700 0.202 0.000 2.681 45 N HA -0.148 4.593 4.740 0.000 0.000 0.259 45 N C 0.496 176.048 175.510 0.070 0.000 1.066 45 N CA 1.433 54.559 53.050 0.127 0.000 0.717 45 N CB -0.761 37.792 38.487 0.110 0.000 0.885 45 N HN 1.279 nan 8.380 nan 0.000 0.547 46 G N 0.225 109.044 108.800 0.032 0.000 2.550 46 G HA2 -0.387 3.574 3.960 0.000 0.000 0.277 46 G HA3 -0.387 3.574 3.960 0.000 0.000 0.277 46 G C 0.929 175.622 174.900 -0.346 0.000 1.190 46 G CA 1.181 46.158 45.100 -0.204 0.000 0.971 46 G HN 1.398 nan 8.290 nan 0.000 0.559 47 T N -1.021 113.340 114.554 -0.322 0.000 3.148 47 T HA 0.205 4.555 4.350 0.000 0.000 0.253 47 T C 1.932 176.633 174.700 0.002 0.000 1.134 47 T CA 1.525 63.548 62.100 -0.127 0.000 1.051 47 T CB 0.413 69.228 68.868 -0.088 0.000 0.959 47 T HN 0.822 nan 8.240 nan 0.000 0.525 48 Q N 1.481 121.289 119.800 0.013 0.000 1.998 48 Q HA -0.131 4.209 4.340 0.000 0.000 0.209 48 Q C 1.147 177.186 176.000 0.064 0.000 1.002 48 Q CA 1.206 57.035 55.803 0.044 0.000 0.858 48 Q CB 0.094 28.865 28.738 0.055 0.000 0.932 48 Q HN 0.521 nan 8.270 nan 0.000 0.416 49 R N -0.070 120.492 120.500 0.105 0.000 2.480 49 R HA 0.508 4.848 4.340 0.000 0.000 0.306 49 R C -1.876 174.495 176.300 0.118 0.000 0.958 49 R CA -0.472 55.708 56.100 0.133 0.000 0.861 49 R CB 1.911 32.326 30.300 0.193 0.000 1.171 49 R HN 0.075 nan 8.270 nan 0.000 0.445 50 V N 4.280 124.220 119.914 0.043 0.000 2.709 50 V HA 0.561 4.681 4.120 0.000 0.000 0.308 50 V C -0.657 175.413 176.094 -0.041 0.000 1.062 50 V CA -0.918 61.321 62.300 -0.102 0.000 0.901 50 V CB 1.976 33.701 31.823 -0.163 0.000 1.003 50 V HN 0.726 nan 8.190 nan 0.000 0.425 51 R N 3.195 123.656 120.500 -0.065 0.000 2.513 51 R HA 0.690 5.030 4.340 0.000 0.000 0.301 51 R C -1.956 174.354 176.300 0.017 0.000 0.968 51 R CA -0.729 55.386 56.100 0.024 0.000 0.872 51 R CB 1.817 32.183 30.300 0.110 0.000 1.177 51 R HN 0.615 nan 8.270 nan 0.000 0.444 52 L N 5.260 126.503 121.223 0.034 0.000 2.282 52 L HA 0.507 4.847 4.340 0.000 0.000 0.288 52 L C -1.684 175.224 176.870 0.063 0.000 1.033 52 L CA -0.588 54.282 54.840 0.051 0.000 0.807 52 L CB 1.454 43.593 42.059 0.133 0.000 1.209 52 L HN 0.619 nan 8.230 nan 0.000 0.423 53 L N 6.346 127.588 121.223 0.033 0.000 2.404 53 L HA 0.614 4.955 4.340 0.000 0.000 0.272 53 L C -1.248 175.599 176.870 -0.038 0.000 0.980 53 L CA -0.261 54.604 54.840 0.041 0.000 0.836 53 L CB 1.889 44.023 42.059 0.125 0.000 1.238 53 L HN 0.391 nan 8.230 nan 0.000 0.408 54 V N 5.498 125.411 119.914 -0.001 0.000 2.472 54 V HA 0.637 4.758 4.120 0.000 0.000 0.290 54 V C -0.076 175.997 176.094 -0.036 0.000 1.037 54 V CA -0.616 61.629 62.300 -0.091 0.000 0.908 54 V CB 1.726 33.532 31.823 -0.029 0.000 0.985 54 V HN 0.683 nan 8.190 nan 0.000 0.454 55 R N 3.299 123.691 120.500 -0.181 0.000 2.532 55 R HA 0.556 4.896 4.340 0.000 0.000 0.297 55 R C -1.824 174.230 176.300 -0.408 0.000 0.984 55 R CA -0.606 55.368 56.100 -0.210 0.000 0.884 55 R CB 2.056 32.264 30.300 -0.153 0.000 1.182 55 R HN 0.651 nan 8.270 nan 0.000 0.442 56 Y N 2.668 122.796 120.300 -0.287 0.000 2.331 56 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 56 Y C -0.415 175.286 175.900 -0.332 0.000 0.992 56 Y CA -0.555 57.468 58.100 -0.128 0.000 1.121 56 Y CB 1.096 39.596 38.460 0.066 0.000 1.184 56 Y HN 0.378 nan 8.280 nan 0.000 0.469 57 F N 2.492 122.603 119.950 0.269 0.000 2.532 57 F HA 0.375 4.902 4.527 0.001 0.000 0.321 57 F C -0.933 175.092 175.800 0.375 0.000 1.089 57 F CA -1.437 56.738 58.000 0.292 0.000 0.926 57 F CB 1.319 40.496 39.000 0.294 0.000 1.168 57 F HN 0.325 nan 8.300 nan 0.000 0.459 58 Y N 3.953 124.462 120.300 0.348 0.000 2.338 58 Y HA 0.440 4.990 4.550 0.000 0.000 0.328 58 Y C 0.243 176.252 175.900 0.181 0.000 0.965 58 Y CA -1.122 57.120 58.100 0.237 0.000 1.208 58 Y CB 0.117 38.659 38.460 0.137 0.000 1.132 58 Y HN 0.820 nan 8.280 nan 0.000 0.469 59 N N 2.218 120.726 118.700 -0.321 0.000 1.504 59 N HA -0.347 4.393 4.740 0.000 0.000 0.155 59 N C 0.247 175.804 175.510 0.079 0.000 0.736 59 N CA 2.630 55.424 53.050 -0.428 0.000 1.095 59 N CB -1.098 36.805 38.487 -0.973 0.000 1.315 59 N HN 0.694 nan 8.380 nan 0.000 0.467 60 L N 0.581 121.838 121.223 0.056 0.000 2.607 60 L HA 0.318 4.658 4.340 0.000 0.000 0.228 60 L C -0.258 176.751 176.870 0.233 0.000 1.123 60 L CA 0.268 55.225 54.840 0.196 0.000 0.890 60 L CB -0.138 42.022 42.059 0.168 0.000 1.103 60 L HN 0.293 nan 8.230 nan 0.000 0.468 61 E N 0.574 120.923 120.200 0.249 0.000 2.238 61 E HA 0.262 4.612 4.350 0.000 0.000 0.267 61 E C -0.787 175.993 176.600 0.300 0.000 0.887 61 E CA -0.548 56.007 56.400 0.259 0.000 0.769 61 E CB 2.336 32.137 29.700 0.168 0.000 1.187 61 E HN 0.031 nan 8.360 nan 0.000 0.416 62 E N 1.773 122.087 120.200 0.190 0.000 2.289 62 E HA 0.050 4.400 4.350 0.000 0.000 0.278 62 E C -0.115 176.458 176.600 -0.045 0.000 1.032 62 E CA 0.028 56.322 56.400 -0.177 0.000 0.854 62 E CB 0.469 29.986 29.700 -0.304 0.000 1.046 62 E HN 0.566 nan 8.360 nan 0.000 0.409 63 N N 3.933 122.613 118.700 -0.033 0.000 2.166 63 N HA 0.177 4.917 4.740 0.000 0.000 0.213 63 N C -0.677 174.839 175.510 0.011 0.000 1.222 63 N CA -0.366 52.693 53.050 0.015 0.000 0.900 63 N CB 0.672 39.184 38.487 0.042 0.000 1.055 63 N HN 0.287 nan 8.380 nan 0.000 0.515 64 L N 0.153 121.401 121.223 0.043 0.000 2.653 64 L HA 0.591 4.931 4.340 0.000 0.000 0.257 64 L C -1.860 175.159 176.870 0.248 0.000 0.969 64 L CA -0.631 54.280 54.840 0.119 0.000 0.869 64 L CB 1.702 43.788 42.059 0.045 0.000 1.439 64 L HN 0.353 nan 8.230 nan 0.000 0.414 65 R N 2.313 122.982 120.500 0.282 0.000 2.764 65 R HA 0.700 5.040 4.340 0.000 0.000 0.270 65 R C -1.981 174.500 176.300 0.303 0.000 1.014 65 R CA -0.787 55.485 56.100 0.286 0.000 0.904 65 R CB 1.617 31.975 30.300 0.098 0.000 1.236 65 R HN 0.473 nan 8.270 nan 0.000 0.466 66 F N 1.867 121.839 119.950 0.036 0.000 2.577 66 F HA 0.356 4.883 4.527 0.001 0.000 0.344 66 F C -1.290 174.409 175.800 -0.168 0.000 1.145 66 F CA -0.798 57.063 58.000 -0.232 0.000 0.996 66 F CB 1.695 40.328 39.000 -0.612 0.000 1.248 66 F HN 0.617 nan 8.300 nan 0.000 0.447 67 D N 3.445 123.473 120.400 -0.620 0.000 2.329 67 D HA 0.125 4.765 4.640 0.000 0.000 0.232 67 D C 1.060 176.972 176.300 -0.647 0.000 1.088 67 D CA 0.135 53.883 54.000 -0.420 0.000 0.835 67 D CB 1.886 42.530 40.800 -0.260 0.000 1.078 67 D HN 0.611 nan 8.370 nan 0.000 0.495 68 S N 2.565 118.058 115.700 -0.344 0.000 2.465 68 S HA -0.168 4.302 4.470 0.000 0.000 0.241 68 S C 0.898 175.383 174.600 -0.192 0.000 1.000 68 S CA 0.779 58.853 58.200 -0.210 0.000 0.964 68 S CB 0.124 63.344 63.200 0.033 0.000 0.763 68 S HN 0.455 nan 8.310 nan 0.000 0.512 69 D N 0.553 120.843 120.400 -0.184 0.000 2.349 69 D HA 0.187 4.827 4.640 0.000 0.000 0.215 69 D C 1.635 177.840 176.300 -0.159 0.000 1.016 69 D CA 0.299 54.222 54.000 -0.129 0.000 0.870 69 D CB 0.471 41.218 40.800 -0.088 0.000 0.917 69 D HN 0.397 nan 8.370 nan 0.000 0.524 70 V N -0.352 119.409 119.914 -0.254 0.000 2.672 70 V HA 0.200 4.320 4.120 0.000 0.000 0.242 70 V C 1.937 177.878 176.094 -0.256 0.000 1.059 70 V CA 1.188 63.347 62.300 -0.235 0.000 1.081 70 V CB 0.227 31.893 31.823 -0.261 0.000 0.752 70 V HN 0.321 nan 8.190 nan 0.000 0.472 71 G N 0.212 108.752 108.800 -0.433 0.000 2.195 71 G HA2 -0.205 3.756 3.960 0.000 0.000 0.246 71 G HA3 -0.205 3.756 3.960 0.000 0.000 0.246 71 G C 0.058 174.840 174.900 -0.197 0.000 0.984 71 G CA 0.345 45.272 45.100 -0.290 0.000 0.633 71 G HN 0.521 nan 8.290 nan 0.000 0.525 72 E N -1.213 118.811 120.200 -0.293 0.000 2.433 72 E HA 0.629 4.979 4.350 0.000 0.000 0.273 72 E C -0.954 175.609 176.600 -0.061 0.000 0.950 72 E CA -1.115 55.280 56.400 -0.009 0.000 0.796 72 E CB 1.293 31.043 29.700 0.083 0.000 1.330 72 E HN 0.032 nan 8.360 nan 0.000 0.455 73 F N 1.104 121.210 119.950 0.262 0.000 2.418 73 F HA 0.324 4.851 4.527 0.000 0.000 0.341 73 F C 0.729 176.594 175.800 0.109 0.000 1.120 73 F CA -0.081 58.078 58.000 0.266 0.000 1.232 73 F CB 0.633 39.850 39.000 0.361 0.000 1.175 73 F HN -0.052 nan 8.300 nan 0.000 0.569 74 R N 1.749 122.397 120.500 0.247 0.000 2.538 74 R HA 0.537 4.877 4.340 0.000 0.000 0.292 74 R C -0.794 175.570 176.300 0.106 0.000 1.008 74 R CA -1.072 55.102 56.100 0.122 0.000 0.896 74 R CB 1.708 32.035 30.300 0.044 0.000 1.187 74 R HN 0.726 nan 8.270 nan 0.000 0.440 75 A N 2.105 124.961 122.820 0.061 0.000 2.445 75 A HA 0.238 4.558 4.320 0.000 0.000 0.242 75 A C 0.988 178.586 177.584 0.023 0.000 1.075 75 A CA -0.195 51.857 52.037 0.025 0.000 0.777 75 A CB 0.512 19.506 19.000 -0.009 0.000 1.013 75 A HN 0.497 nan 8.150 nan 0.000 0.493 76 V N 1.308 121.232 119.914 0.017 0.000 3.263 76 V HA 0.115 4.236 4.120 0.000 0.000 0.248 76 V C 1.122 177.223 176.094 0.012 0.000 1.145 76 V CA 1.812 64.120 62.300 0.013 0.000 1.107 76 V CB -0.171 31.654 31.823 0.004 0.000 0.797 76 V HN 1.130 nan 8.190 nan 0.000 0.467 77 T N -4.238 110.321 114.554 0.007 0.000 2.864 77 T HA 0.397 4.747 4.350 0.000 0.000 0.299 77 T C 0.520 175.215 174.700 -0.009 0.000 1.166 77 T CA -0.448 61.657 62.100 0.008 0.000 1.007 77 T CB 2.288 71.172 68.868 0.026 0.000 1.219 77 T HN 0.045 nan 8.240 nan 0.000 0.506 78 E N -0.274 119.920 120.200 -0.011 0.000 2.108 78 E HA -0.196 4.154 4.350 0.000 0.000 0.203 78 E C 1.759 178.329 176.600 -0.050 0.000 1.022 78 E CA 1.436 57.819 56.400 -0.028 0.000 0.823 78 E CB -0.261 29.425 29.700 -0.022 0.000 0.744 78 E HN 0.464 nan 8.360 nan 0.000 0.456 79 L N 0.076 121.273 121.223 -0.043 0.000 2.129 79 L HA -0.132 4.208 4.340 0.000 0.000 0.212 79 L C 2.099 178.901 176.870 -0.113 0.000 1.087 79 L CA 2.111 56.906 54.840 -0.074 0.000 0.757 79 L CB -0.775 41.263 42.059 -0.036 0.000 0.896 79 L HN 0.184 nan 8.230 nan 0.000 0.434 80 G N -2.105 106.640 108.800 -0.090 0.000 2.777 80 G HA2 -0.128 3.833 3.960 0.000 0.000 0.211 80 G HA3 -0.128 3.833 3.960 0.000 0.000 0.211 80 G C 1.694 176.495 174.900 -0.165 0.000 1.149 80 G CA 0.315 45.334 45.100 -0.134 0.000 0.785 80 G HN 0.326 nan 8.290 nan 0.000 0.536 81 R N 1.059 121.485 120.500 -0.124 0.000 2.094 81 R HA -0.104 4.236 4.340 0.000 0.000 0.239 81 R C -0.314 175.883 176.300 -0.171 0.000 1.137 81 R CA 1.805 57.836 56.100 -0.116 0.000 0.943 81 R CB -0.842 29.408 30.300 -0.082 0.000 0.850 81 R HN 0.258 nan 8.270 nan 0.000 0.433 82 P HA -0.128 nan 4.420 nan 0.000 0.216 82 P C 0.251 177.317 177.300 -0.390 0.000 1.150 82 P CA 1.441 64.392 63.100 -0.249 0.000 0.837 82 P CB -0.073 31.484 31.700 -0.238 0.000 0.786 83 D N -0.770 119.304 120.400 -0.543 0.000 2.183 83 D HA -0.061 4.579 4.640 0.000 0.000 0.203 83 D C 1.961 177.779 176.300 -0.805 0.000 0.969 83 D CA 1.272 54.672 54.000 -1.000 0.000 0.842 83 D CB -0.533 39.495 40.800 -1.287 0.000 0.957 83 D HN 0.101 nan 8.370 nan 0.000 0.484 84 A N 1.516 124.111 122.820 -0.376 0.000 1.855 84 A HA -0.185 4.136 4.320 0.000 0.000 0.215 84 A C 2.098 179.661 177.584 -0.035 0.000 1.191 84 A CA 1.263 53.249 52.037 -0.085 0.000 0.613 84 A CB -0.503 18.515 19.000 0.030 0.000 0.829 84 A HN 0.158 nan 8.150 nan 0.000 0.442 85 E N -0.278 119.869 120.200 -0.088 0.000 2.077 85 E HA -0.238 4.113 4.350 0.000 0.000 0.193 85 E C 2.025 178.596 176.600 -0.049 0.000 0.989 85 E CA 1.262 57.635 56.400 -0.045 0.000 0.800 85 E CB -0.266 29.395 29.700 -0.066 0.000 0.746 85 E HN 0.656 nan 8.360 nan 0.000 0.452 86 N N 0.488 119.091 118.700 -0.163 0.000 2.058 86 N HA -0.175 4.565 4.740 0.000 0.000 0.191 86 N C 1.387 176.915 175.510 0.030 0.000 1.037 86 N CA 1.376 54.338 53.050 -0.147 0.000 0.848 86 N CB -0.202 38.085 38.487 -0.333 0.000 1.021 86 N HN 0.199 nan 8.380 nan 0.000 0.422 87 W N 0.940 122.189 121.300 -0.085 0.000 2.467 87 W HA 0.166 4.826 4.660 0.000 0.000 0.275 87 W C 1.610 178.248 176.519 0.197 0.000 1.239 87 W CA 0.206 57.563 57.345 0.021 0.000 1.266 87 W CB -1.128 28.177 29.460 -0.258 0.000 1.112 87 W HN 0.188 nan 8.180 nan 0.000 0.576 88 N N 0.052 118.976 118.700 0.373 0.000 2.459 88 N HA -0.108 4.633 4.740 0.000 0.000 0.181 88 N C 1.617 177.263 175.510 0.227 0.000 1.046 88 N CA 1.428 54.679 53.050 0.337 0.000 0.904 88 N CB -0.387 38.260 38.487 0.266 0.000 0.964 88 N HN 0.084 nan 8.380 nan 0.000 0.444 89 S N -0.652 115.159 115.700 0.184 0.000 2.605 89 S HA 0.140 4.610 4.470 0.000 0.000 0.217 89 S C 0.464 175.151 174.600 0.145 0.000 0.958 89 S CA -0.278 58.000 58.200 0.130 0.000 0.919 89 S CB 0.042 63.291 63.200 0.081 0.000 0.780 89 S HN 0.130 nan 8.310 nan 0.000 0.507 90 Q N 2.140 122.068 119.800 0.214 0.000 2.626 90 Q HA 0.289 4.629 4.340 0.000 0.000 0.239 90 Q C -1.876 174.258 176.000 0.224 0.000 1.101 90 Q CA -2.394 53.538 55.803 0.215 0.000 0.918 90 Q CB 1.419 30.319 28.738 0.269 0.000 1.151 90 Q HN 0.304 nan 8.270 nan 0.000 0.531 91 P HA -0.263 nan 4.420 nan 0.000 0.217 91 P C 0.484 177.857 177.300 0.121 0.000 1.151 91 P CA 1.475 64.651 63.100 0.126 0.000 0.849 91 P CB 0.491 32.245 31.700 0.090 0.000 0.787 92 E N -1.402 118.875 120.200 0.129 0.000 2.072 92 E HA -0.160 4.190 4.350 0.000 0.000 0.191 92 E C 2.006 178.708 176.600 0.170 0.000 0.985 92 E CA 0.793 57.265 56.400 0.120 0.000 0.801 92 E CB -0.535 29.227 29.700 0.104 0.000 0.750 92 E HN 0.197 nan 8.360 nan 0.000 0.452 93 F N 1.630 121.596 119.950 0.026 0.000 2.113 93 F HA -0.108 4.419 4.527 0.000 0.000 0.297 93 F C 1.984 177.799 175.800 0.024 0.000 1.103 93 F CA 1.097 59.097 58.000 0.001 0.000 1.248 93 F CB -0.369 38.619 39.000 -0.019 0.000 0.999 93 F HN -0.094 nan 8.300 nan 0.000 0.475 94 L N -0.111 121.123 121.223 0.019 0.000 2.079 94 L HA -0.213 4.127 4.340 0.000 0.000 0.210 94 L C 2.405 179.234 176.870 -0.069 0.000 1.081 94 L CA 1.677 56.484 54.840 -0.054 0.000 0.752 94 L CB -0.638 41.495 42.059 0.124 0.000 0.896 94 L HN 0.135 nan 8.230 nan 0.000 0.433 95 E N 0.026 120.222 120.200 -0.008 0.000 2.072 95 E HA -0.266 4.085 4.350 0.000 0.000 0.191 95 E C 2.148 178.724 176.600 -0.040 0.000 0.985 95 E CA 1.258 57.657 56.400 -0.002 0.000 0.801 95 E CB -0.036 29.680 29.700 0.026 0.000 0.750 95 E HN 0.358 nan 8.360 nan 0.000 0.452 96 Q N -0.200 119.562 119.800 -0.062 0.000 2.079 96 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 96 Q C 1.849 177.753 176.000 -0.161 0.000 0.974 96 Q CA 1.512 57.272 55.803 -0.073 0.000 0.840 96 Q CB -0.024 28.706 28.738 -0.012 0.000 0.898 96 Q HN -0.038 nan 8.270 nan 0.000 0.430 97 K N 0.638 120.829 120.400 -0.348 0.000 2.026 97 K HA -0.096 4.224 4.320 0.000 0.000 0.208 97 K C 2.022 178.431 176.600 -0.318 0.000 1.048 97 K CA 1.466 57.431 56.287 -0.537 0.000 0.929 97 K CB -0.042 31.816 32.500 -1.070 0.000 0.713 97 K HN 0.151 nan 8.250 nan 0.000 0.439 98 R N -0.672 119.747 120.500 -0.134 0.000 2.127 98 R HA -0.065 4.276 4.340 0.000 0.000 0.238 98 R C 1.968 178.293 176.300 0.042 0.000 1.134 98 R CA 1.285 57.429 56.100 0.072 0.000 0.975 98 R CB -0.268 30.084 30.300 0.086 0.000 0.865 98 R HN 0.196 nan 8.270 nan 0.000 0.447 99 A N 0.741 123.559 122.820 -0.004 0.000 2.208 99 A HA -0.034 4.286 4.320 0.000 0.000 0.209 99 A C 1.463 179.051 177.584 0.007 0.000 1.161 99 A CA 0.386 52.426 52.037 0.005 0.000 0.782 99 A CB -0.036 18.959 19.000 -0.008 0.000 0.816 99 A HN 0.256 nan 8.150 nan 0.000 0.477 100 E N 0.018 120.222 120.200 0.007 0.000 2.333 100 E HA -0.110 4.240 4.350 0.000 0.000 0.198 100 E C 1.578 178.225 176.600 0.078 0.000 1.007 100 E CA 0.919 57.334 56.400 0.026 0.000 0.845 100 E CB -0.199 29.566 29.700 0.108 0.000 0.766 100 E HN 0.461 nan 8.360 nan 0.000 0.507 101 V N 1.746 121.719 119.914 0.098 0.000 2.490 101 V HA -0.245 3.875 4.120 0.000 0.000 0.250 101 V C 1.617 177.764 176.094 0.089 0.000 1.061 101 V CA 1.816 64.176 62.300 0.101 0.000 1.064 101 V CB -0.280 31.589 31.823 0.077 0.000 0.670 101 V HN 0.240 nan 8.190 nan 0.000 0.461 102 D N -0.272 120.167 120.400 0.064 0.000 2.566 102 D HA -0.046 4.594 4.640 0.000 0.000 0.253 102 D C 2.350 178.682 176.300 0.053 0.000 0.992 102 D CA 1.670 55.709 54.000 0.066 0.000 0.940 102 D CB -0.287 40.539 40.800 0.044 0.000 1.095 102 D HN 0.579 nan 8.370 nan 0.000 0.480 103 T N -0.916 113.635 114.554 -0.006 0.000 3.007 103 T HA -0.021 4.330 4.350 0.000 0.000 0.270 103 T C 1.878 176.514 174.700 -0.107 0.000 1.107 103 T CA 0.843 62.895 62.100 -0.080 0.000 1.118 103 T CB -0.023 68.783 68.868 -0.103 0.000 0.889 103 T HN -0.059 nan 8.240 nan 0.000 0.506 104 V N -0.703 119.161 119.914 -0.083 0.000 3.134 104 V HA 0.108 4.228 4.120 0.000 0.000 0.222 104 V C 2.843 178.934 176.094 -0.005 0.000 1.247 104 V CA 0.175 62.358 62.300 -0.194 0.000 1.281 104 V CB -0.521 30.856 31.823 -0.743 0.000 1.169 104 V HN 0.479 nan 8.190 nan 0.000 0.512 105 c N 0.967 119.623 118.600 0.094 0.000 2.437 105 c HA -0.182 4.388 4.570 0.000 0.000 0.284 105 c C 2.917 177.308 174.090 0.502 0.000 1.208 105 c CA 1.603 58.137 56.329 0.342 0.000 1.764 105 c CB -1.140 41.489 42.510 0.198 0.000 2.039 105 c HN 0.485 nan 8.230 nan 0.000 0.444 106 R N -0.496 120.229 120.500 0.375 0.000 2.091 106 R HA -0.178 4.162 4.340 0.000 0.000 0.238 106 R C 2.107 178.536 176.300 0.214 0.000 1.136 106 R CA 2.063 58.354 56.100 0.318 0.000 0.959 106 R CB -0.770 29.646 30.300 0.193 0.000 0.856 106 R HN 0.732 nan 8.270 nan 0.000 0.437 107 H N 1.380 120.496 119.070 0.077 0.000 2.251 107 H HA -0.119 4.437 4.556 0.000 0.000 0.294 107 H C 1.792 177.082 175.328 -0.063 0.000 1.078 107 H CA 2.184 58.229 56.048 -0.005 0.000 1.246 107 H CB -0.261 29.472 29.762 -0.047 0.000 1.358 107 H HN 0.095 nan 8.280 nan 0.000 0.488 108 N N -0.470 118.131 118.700 -0.165 0.000 2.205 108 N HA -0.197 4.543 4.740 0.000 0.000 0.186 108 N C 1.841 177.076 175.510 -0.458 0.000 1.015 108 N CA 1.306 54.097 53.050 -0.433 0.000 0.862 108 N CB -0.698 37.700 38.487 -0.148 0.000 0.986 108 N HN 0.488 nan 8.380 nan 0.000 0.429 109 Y N 2.016 122.190 120.300 -0.210 0.000 2.128 109 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 109 Y C 2.116 177.869 175.900 -0.245 0.000 1.154 109 Y CA 1.790 59.716 58.100 -0.290 0.000 1.149 109 Y CB -0.138 37.978 38.460 -0.572 0.000 0.976 109 Y HN 0.112 nan 8.280 nan 0.000 0.505 110 E N 0.001 120.186 120.200 -0.025 0.000 2.160 110 E HA -0.208 4.143 4.350 0.000 0.000 0.195 110 E C 2.105 178.596 176.600 -0.182 0.000 0.991 110 E CA 1.563 57.928 56.400 -0.058 0.000 0.810 110 E CB -0.205 29.477 29.700 -0.029 0.000 0.742 110 E HN 0.588 nan 8.360 nan 0.000 0.466 111 I N -0.050 120.308 120.570 -0.353 0.000 2.286 111 I HA -0.194 3.976 4.170 0.000 0.000 0.245 111 I C 1.559 177.648 176.117 -0.048 0.000 1.104 111 I CA 0.741 61.852 61.300 -0.316 0.000 1.397 111 I CB -0.107 37.555 38.000 -0.564 0.000 1.072 111 I HN 0.054 nan 8.210 nan 0.000 0.417 112 F N 0.751 120.656 119.950 -0.075 0.000 2.558 112 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 112 F C 1.991 177.598 175.800 -0.321 0.000 1.119 112 F CA 0.659 58.525 58.000 -0.224 0.000 1.451 112 F CB -0.988 37.790 39.000 -0.371 0.000 1.091 112 F HN 0.098 nan 8.300 nan 0.000 0.563 113 D N -0.175 120.116 120.400 -0.181 0.000 2.378 113 D HA -0.112 4.529 4.640 0.000 0.000 0.222 113 D C 1.531 177.825 176.300 -0.009 0.000 0.980 113 D CA 0.743 54.626 54.000 -0.196 0.000 0.907 113 D CB -0.218 40.467 40.800 -0.192 0.000 0.899 113 D HN 0.075 nan 8.370 nan 0.000 0.527 114 N N -0.660 118.118 118.700 0.131 0.000 2.392 114 N HA 0.020 4.760 4.740 0.000 0.000 0.177 114 N C 0.560 176.254 175.510 0.306 0.000 1.066 114 N CA 0.468 53.626 53.050 0.181 0.000 0.895 114 N CB 0.372 38.934 38.487 0.125 0.000 0.988 114 N HN 0.422 nan 8.380 nan 0.000 0.457 115 F N -2.811 117.107 119.950 -0.053 0.000 2.959 115 F HA 0.398 4.925 4.527 -0.000 0.000 0.393 115 F C 1.089 176.821 175.800 -0.113 0.000 0.957 115 F CA -0.453 57.499 58.000 -0.080 0.000 1.049 115 F CB -0.186 38.757 39.000 -0.096 0.000 1.189 115 F HN -0.239 nan 8.300 nan 0.000 0.563 116 L N 0.312 121.132 121.223 -0.671 0.000 2.194 116 L HA 0.110 4.450 4.340 0.000 0.000 0.197 116 L C 2.374 179.135 176.870 -0.183 0.000 1.106 116 L CA 0.877 55.374 54.840 -0.572 0.000 0.785 116 L CB -0.730 40.915 42.059 -0.689 0.000 0.960 116 L HN -0.039 nan 8.230 nan 0.000 0.465 117 V N 1.160 120.975 119.914 -0.164 0.000 2.313 117 V HA -0.210 3.910 4.120 0.000 0.000 0.253 117 V C -0.109 176.006 176.094 0.034 0.000 1.070 117 V CA 2.321 64.588 62.300 -0.056 0.000 1.057 117 V CB -1.826 29.913 31.823 -0.140 0.000 0.653 117 V HN 0.459 nan 8.190 nan 0.000 0.450 118 P HA -0.053 nan 4.420 nan 0.000 0.235 118 P C 0.751 178.106 177.300 0.091 0.000 1.177 118 P CA 0.154 63.290 63.100 0.061 0.000 0.785 118 P CB -0.042 31.686 31.700 0.046 0.000 0.885 119 R N 1.661 122.197 120.500 0.059 0.000 2.538 119 R HA -0.038 4.302 4.340 0.000 0.000 0.273 119 R C -0.210 176.229 176.300 0.231 0.000 0.967 119 R CA 0.767 56.897 56.100 0.050 0.000 1.101 119 R CB 0.177 30.386 30.300 -0.152 0.000 0.908 119 R HN 0.031 nan 8.270 nan 0.000 0.411 120 R N 3.299 123.920 120.500 0.201 0.000 2.515 120 R HA 0.323 4.663 4.340 0.000 0.000 0.278 120 R C -1.668 174.761 176.300 0.215 0.000 1.107 120 R CA -0.790 55.483 56.100 0.288 0.000 0.945 120 R CB 2.203 32.631 30.300 0.213 0.000 1.219 120 R HN 0.340 nan 8.270 nan 0.000 0.434 121 V N 2.937 123.011 119.914 0.265 0.000 2.447 121 V HA 0.206 4.327 4.120 0.000 0.000 0.292 121 V C -0.006 176.128 176.094 0.067 0.000 1.021 121 V CA -0.898 61.497 62.300 0.157 0.000 0.850 121 V CB 1.953 33.884 31.823 0.180 0.000 1.005 121 V HN 0.615 nan 8.190 nan 0.000 0.426 122 E N 6.921 127.124 120.200 0.004 0.000 2.465 122 E HA 0.111 4.461 4.350 0.000 0.000 0.260 122 E C -2.202 174.379 176.600 -0.032 0.000 0.980 122 E CA -1.063 55.290 56.400 -0.080 0.000 0.927 122 E CB 0.492 30.175 29.700 -0.029 0.000 0.934 122 E HN 0.446 nan 8.360 nan 0.000 0.459 123 P HA 0.006 nan 4.420 nan 0.000 0.274 123 P C -0.686 176.638 177.300 0.039 0.000 1.231 123 P CA -0.301 62.831 63.100 0.054 0.000 0.790 123 P CB 0.773 32.410 31.700 -0.105 0.000 0.951 124 T N 1.572 116.182 114.554 0.093 0.000 2.770 124 T HA 0.311 4.661 4.350 0.000 0.000 0.297 124 T C 0.073 174.810 174.700 0.063 0.000 0.997 124 T CA -0.366 61.773 62.100 0.066 0.000 0.949 124 T CB 0.301 69.216 68.868 0.077 0.000 0.941 124 T HN 0.084 nan 8.240 nan 0.000 0.457 125 V N 4.215 124.145 119.914 0.027 0.000 2.439 125 V HA 0.626 4.746 4.120 0.000 0.000 0.282 125 V C 0.396 176.514 176.094 0.040 0.000 1.039 125 V CA -0.501 61.805 62.300 0.010 0.000 0.913 125 V CB 1.583 33.379 31.823 -0.044 0.000 0.983 125 V HN 0.907 nan 8.190 nan 0.000 0.460 126 T N 3.488 118.079 114.554 0.062 0.000 2.916 126 T HA 0.641 4.991 4.350 0.000 0.000 0.305 126 T C -0.835 173.930 174.700 0.108 0.000 1.119 126 T CA -0.433 61.739 62.100 0.120 0.000 1.008 126 T CB 2.059 71.036 68.868 0.183 0.000 1.129 126 T HN 0.361 nan 8.240 nan 0.000 0.480 127 V N 3.605 123.603 119.914 0.140 0.000 2.680 127 V HA 0.865 4.985 4.120 0.000 0.000 0.309 127 V C -1.310 174.816 176.094 0.054 0.000 1.052 127 V CA -0.844 61.477 62.300 0.034 0.000 0.908 127 V CB 1.362 33.247 31.823 0.102 0.000 1.001 127 V HN 0.979 nan 8.190 nan 0.000 0.431 128 Y N 3.147 123.318 120.300 -0.215 0.000 2.662 128 Y HA 0.807 5.357 4.550 0.000 0.000 0.334 128 Y C -3.358 172.280 175.900 -0.436 0.000 1.185 128 Y CA -2.429 55.476 58.100 -0.325 0.000 1.074 128 Y CB 1.534 39.940 38.460 -0.091 0.000 1.330 128 Y HN 0.443 nan 8.280 nan 0.000 0.458 129 P HA 0.510 nan 4.420 nan 0.000 0.287 129 P C -1.071 176.234 177.300 0.008 0.000 1.279 129 P CA -0.330 62.599 63.100 -0.286 0.000 0.867 129 P CB 2.510 34.007 31.700 -0.339 0.000 1.127 130 T N -2.721 111.808 114.554 -0.042 0.000 2.903 130 T HA 0.532 4.882 4.350 0.000 0.000 0.299 130 T C -0.807 173.885 174.700 -0.014 0.000 1.093 130 T CA -0.942 61.172 62.100 0.024 0.000 1.002 130 T CB 1.117 70.021 68.868 0.061 0.000 1.127 130 T HN 0.434 nan 8.240 nan 0.000 0.488 131 K N -0.027 120.376 120.400 0.004 0.000 4.021 131 K HA 0.007 4.327 4.320 0.000 0.000 0.363 131 K C -0.369 176.232 176.600 0.002 0.000 1.144 131 K CA 0.798 57.084 56.287 -0.003 0.000 1.015 131 K CB -2.122 30.368 32.500 -0.017 0.000 1.492 131 K HN 1.315 nan 8.250 nan 0.000 0.432 132 T N 0.211 114.772 114.554 0.012 0.000 2.928 132 T HA 0.624 4.974 4.350 0.000 0.000 0.296 132 T C 0.656 175.365 174.700 0.016 0.000 1.000 132 T CA 0.644 62.755 62.100 0.018 0.000 0.989 132 T CB 1.484 70.372 68.868 0.033 0.000 1.005 132 T HN 0.923 nan 8.240 nan 0.000 0.442 133 Q N -0.557 119.251 119.800 0.015 0.000 2.385 133 Q HA 0.171 4.511 4.340 0.000 0.000 0.215 133 Q C -0.965 175.040 176.000 0.008 0.000 0.671 133 Q CA 1.882 57.692 55.803 0.012 0.000 1.335 133 Q CB -2.958 25.788 28.738 0.014 0.000 1.425 133 Q HN 2.491 nan 8.270 nan 0.000 0.781 134 P HA 1.022 nan 4.420 nan 0.000 0.346 134 P C -0.507 176.794 177.300 0.001 0.000 1.115 134 P CA 1.312 64.414 63.100 0.003 0.000 1.165 134 P CB -0.249 31.453 31.700 0.003 0.000 2.583 135 L N -2.733 118.490 121.223 0.000 0.000 3.940 135 L HA 0.844 5.184 4.340 0.000 0.000 0.220 135 L C -0.715 176.153 176.870 -0.004 0.000 1.024 135 L CA 0.023 54.861 54.840 -0.003 0.000 1.026 135 L CB 0.153 42.209 42.059 -0.006 0.000 1.482 135 L HN 0.975 nan 8.230 nan 0.000 0.390 136 E N -0.595 119.601 120.200 -0.006 0.000 2.502 136 E HA 0.970 5.320 4.350 0.000 0.000 0.261 136 E C 0.076 176.671 176.600 -0.009 0.000 0.974 136 E CA 1.354 57.751 56.400 -0.006 0.000 0.795 136 E CB 0.471 30.169 29.700 -0.003 0.000 1.385 136 E HN 3.000 nan 8.360 nan 0.000 0.400 137 H N -1.484 117.579 119.070 -0.012 0.000 2.817 137 H HA 0.677 5.234 4.556 0.000 0.000 0.117 137 H C 0.670 175.985 175.328 -0.021 0.000 1.255 137 H CA 1.537 57.576 56.048 -0.016 0.000 1.086 137 H CB -0.133 29.618 29.762 -0.018 0.000 0.684 137 H HN 1.989 nan 8.280 nan 0.000 0.210 138 H N 0.075 119.127 119.070 -0.029 0.000 3.154 138 H HA 0.632 5.188 4.556 0.000 0.000 0.330 138 H C -0.699 174.594 175.328 -0.057 0.000 1.033 138 H CA -0.069 55.955 56.048 -0.041 0.000 1.393 138 H CB 0.156 29.890 29.762 -0.046 0.000 1.951 138 H HN 0.887 nan 8.280 nan 0.000 0.466 139 N N 0.104 118.767 118.700 -0.063 0.000 2.267 139 N HA 0.357 5.097 4.740 0.000 0.000 0.226 139 N C -0.598 174.826 175.510 -0.143 0.000 1.314 139 N CA 0.128 53.125 53.050 -0.088 0.000 0.887 139 N CB 0.655 39.093 38.487 -0.082 0.000 1.120 139 N HN 0.525 nan 8.380 nan 0.000 0.440 140 L N 1.732 122.841 121.223 -0.190 0.000 2.493 140 L HA 0.409 4.749 4.340 0.000 0.000 0.265 140 L C -1.747 174.896 176.870 -0.379 0.000 0.954 140 L CA -0.562 54.124 54.840 -0.258 0.000 0.844 140 L CB 1.738 43.690 42.059 -0.177 0.000 1.302 140 L HN 0.329 nan 8.230 nan 0.000 0.405 141 L N 5.374 126.268 121.223 -0.547 0.000 2.265 141 L HA 0.609 4.949 4.340 0.000 0.000 0.289 141 L C -0.836 175.741 176.870 -0.488 0.000 1.033 141 L CA -0.141 54.272 54.840 -0.711 0.000 0.814 141 L CB 1.507 42.898 42.059 -1.113 0.000 1.203 141 L HN 0.400 nan 8.230 nan 0.000 0.423 142 V N 4.494 124.128 119.914 -0.467 0.000 2.407 142 V HA 0.247 4.367 4.120 0.000 0.000 0.278 142 V C -0.074 175.873 176.094 -0.244 0.000 1.037 142 V CA -0.598 61.460 62.300 -0.403 0.000 0.900 142 V CB 1.367 32.687 31.823 -0.839 0.000 0.983 142 V HN 0.893 nan 8.190 nan 0.000 0.459 143 c N 5.519 124.166 118.600 0.078 0.000 2.206 143 c HA 0.528 5.099 4.570 0.000 0.000 0.324 143 c C 0.806 174.847 174.090 -0.081 0.000 1.120 143 c CA -0.466 55.812 56.329 -0.084 0.000 1.546 143 c CB -0.406 41.886 42.510 -0.364 0.000 2.023 143 c HN 0.919 nan 8.230 nan 0.000 0.448 144 S N 4.467 120.137 115.700 -0.050 0.000 2.474 144 S HA 0.561 5.031 4.470 0.000 0.000 0.276 144 S C -0.427 174.217 174.600 0.074 0.000 1.227 144 S CA -0.309 57.933 58.200 0.069 0.000 1.050 144 S CB 0.340 63.666 63.200 0.210 0.000 0.939 144 S HN 0.702 nan 8.310 nan 0.000 0.490 145 V N 6.098 126.078 119.914 0.111 0.000 2.304 145 V HA 0.509 4.629 4.120 0.000 0.000 0.278 145 V C 0.020 176.347 176.094 0.388 0.000 1.018 145 V CA -0.650 61.736 62.300 0.144 0.000 0.814 145 V CB 0.849 32.659 31.823 -0.022 0.000 1.021 145 V HN 0.942 nan 8.190 nan 0.000 0.440 146 S N 1.578 117.470 115.700 0.319 0.000 2.600 146 S HA 0.736 5.206 4.470 0.000 0.000 0.300 146 S C -0.376 174.384 174.600 0.267 0.000 1.087 146 S CA -0.560 57.812 58.200 0.287 0.000 0.965 146 S CB 1.819 65.112 63.200 0.154 0.000 1.089 146 S HN 0.705 nan 8.310 nan 0.000 0.496 147 D N -0.209 120.255 120.400 0.106 0.000 2.739 147 D HA -0.105 4.535 4.640 0.000 0.000 0.240 147 D C -0.660 175.738 176.300 0.163 0.000 1.114 147 D CA 1.438 55.483 54.000 0.076 0.000 0.695 147 D CB -1.683 39.170 40.800 0.088 0.000 1.078 147 D HN 0.605 nan 8.370 nan 0.000 0.434 148 F N -1.501 118.545 119.950 0.161 0.000 2.579 148 F HA 0.826 5.353 4.527 0.001 0.000 0.324 148 F C -0.758 175.284 175.800 0.404 0.000 1.058 148 F CA -1.343 56.737 58.000 0.133 0.000 0.944 148 F CB 1.416 40.388 39.000 -0.046 0.000 1.245 148 F HN -0.096 nan 8.300 nan 0.000 0.477 149 Y N 2.118 122.717 120.300 0.498 0.000 2.474 149 Y HA 0.470 5.020 4.550 0.001 0.000 0.326 149 Y C -2.889 173.344 175.900 0.555 0.000 1.160 149 Y CA -2.372 56.048 58.100 0.533 0.000 1.056 149 Y CB 2.278 40.960 38.460 0.370 0.000 1.330 149 Y HN 0.514 nan 8.280 nan 0.000 0.447 150 P HA 0.125 nan 4.420 nan 0.000 0.285 150 P C 0.380 177.464 177.300 -0.361 0.000 1.282 150 P CA 0.850 63.584 63.100 -0.610 0.000 0.778 150 P CB 0.773 32.270 31.700 -0.338 0.000 1.222 151 G N -0.305 108.057 108.800 -0.730 0.000 2.408 151 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 151 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 151 G C 0.620 175.226 174.900 -0.490 0.000 1.156 151 G CA -0.052 44.342 45.100 -1.177 0.000 0.793 151 G HN 0.688 nan 8.290 nan 0.000 0.535 152 N N 0.678 119.158 118.700 -0.366 0.000 2.440 152 N HA 0.142 4.883 4.740 0.000 0.000 0.265 152 N C -0.815 174.528 175.510 -0.277 0.000 1.239 152 N CA 0.341 53.235 53.050 -0.260 0.000 0.909 152 N CB 1.794 40.153 38.487 -0.214 0.000 1.066 152 N HN 0.287 nan 8.380 nan 0.000 0.474 153 I N -0.241 120.207 120.570 -0.204 0.000 2.913 153 I HA 0.275 4.446 4.170 0.000 0.000 0.302 153 I C -1.243 174.776 176.117 -0.164 0.000 1.246 153 I CA -0.795 60.370 61.300 -0.226 0.000 1.010 153 I CB 2.763 40.552 38.000 -0.351 0.000 1.259 153 I HN 0.505 nan 8.210 nan 0.000 0.434 154 E N 4.739 124.851 120.200 -0.146 0.000 2.224 154 E HA 0.593 4.943 4.350 0.000 0.000 0.265 154 E C -1.767 174.768 176.600 -0.109 0.000 0.878 154 E CA -0.624 55.714 56.400 -0.103 0.000 0.759 154 E CB 2.344 32.002 29.700 -0.071 0.000 1.164 154 E HN 0.332 nan 8.360 nan 0.000 0.414 155 V N 4.297 124.148 119.914 -0.105 0.000 2.540 155 V HA 0.573 4.693 4.120 0.000 0.000 0.302 155 V C -0.245 175.783 176.094 -0.109 0.000 1.035 155 V CA -0.755 61.462 62.300 -0.137 0.000 0.873 155 V CB 1.857 33.576 31.823 -0.174 0.000 0.992 155 V HN 0.637 nan 8.190 nan 0.000 0.428 156 R N 2.243 122.673 120.500 -0.116 0.000 2.744 156 R HA 0.514 4.854 4.340 0.000 0.000 0.279 156 R C -1.788 174.435 176.300 -0.128 0.000 0.977 156 R CA -0.577 55.469 56.100 -0.088 0.000 0.906 156 R CB 2.594 32.885 30.300 -0.014 0.000 1.197 156 R HN 0.657 nan 8.270 nan 0.000 0.463 157 W N 1.763 122.960 121.300 -0.171 0.000 2.570 157 W HA 0.500 5.160 4.660 0.000 0.000 0.337 157 W C -0.715 175.620 176.519 -0.307 0.000 1.067 157 W CA -0.287 57.017 57.345 -0.069 0.000 1.229 157 W CB 1.192 30.631 29.460 -0.036 0.000 1.355 157 W HN 0.328 nan 8.180 nan 0.000 0.555 158 F N 2.075 122.286 119.950 0.435 0.000 2.569 158 F HA 0.442 4.969 4.527 0.000 0.000 0.312 158 F C -0.072 175.853 175.800 0.208 0.000 1.109 158 F CA -1.247 56.898 58.000 0.242 0.000 0.919 158 F CB 1.947 41.029 39.000 0.138 0.000 1.211 158 F HN 0.094 nan 8.300 nan 0.000 0.446 159 R N 2.988 123.612 120.500 0.208 0.000 2.393 159 R HA 0.349 4.689 4.340 0.000 0.000 0.315 159 R C -0.244 176.045 176.300 -0.018 0.000 0.952 159 R CA -0.353 55.715 56.100 -0.054 0.000 0.842 159 R CB 0.598 30.821 30.300 -0.128 0.000 1.163 159 R HN 0.825 nan 8.270 nan 0.000 0.450 160 N N 3.150 121.806 118.700 -0.073 0.000 2.710 160 N HA -0.247 4.493 4.740 0.000 0.000 0.249 160 N C 0.669 176.199 175.510 0.032 0.000 1.059 160 N CA 1.632 54.664 53.050 -0.030 0.000 0.720 160 N CB -0.896 37.560 38.487 -0.051 0.000 0.983 160 N HN 1.096 nan 8.380 nan 0.000 0.544 161 G N -1.503 107.352 108.800 0.091 0.000 2.299 161 G HA2 -0.366 3.594 3.960 0.000 0.000 0.237 161 G HA3 -0.366 3.594 3.960 0.000 0.000 0.237 161 G C 0.108 175.149 174.900 0.235 0.000 1.027 161 G CA 0.748 45.911 45.100 0.105 0.000 0.619 161 G HN 0.587 nan 8.290 nan 0.000 0.513 162 K N 1.894 122.414 120.400 0.199 0.000 2.201 162 K HA 0.565 4.885 4.320 0.000 0.000 0.278 162 K C 0.411 177.122 176.600 0.186 0.000 1.027 162 K CA -0.478 55.922 56.287 0.187 0.000 0.909 162 K CB 0.900 33.447 32.500 0.079 0.000 1.062 162 K HN 0.398 nan 8.250 nan 0.000 0.465 163 E N 2.600 122.845 120.200 0.075 0.000 2.390 163 E HA 0.017 4.367 4.350 0.000 0.000 0.261 163 E C -0.607 175.870 176.600 -0.205 0.000 1.076 163 E CA -0.206 55.943 56.400 -0.419 0.000 0.905 163 E CB 0.639 29.970 29.700 -0.615 0.000 0.984 163 E HN 0.487 nan 8.360 nan 0.000 0.427 164 E N 2.529 122.599 120.200 -0.216 0.000 2.202 164 E HA 0.196 4.547 4.350 0.000 0.000 0.272 164 E C -0.424 176.124 176.600 -0.087 0.000 0.951 164 E CA -0.389 55.960 56.400 -0.086 0.000 0.813 164 E CB 1.782 31.469 29.700 -0.023 0.000 1.151 164 E HN 0.444 nan 8.360 nan 0.000 0.398 165 K N 0.636 121.003 120.400 -0.055 0.000 2.665 165 K HA 0.121 4.441 4.320 0.000 0.000 0.194 165 K C -0.929 175.654 176.600 -0.029 0.000 1.135 165 K CA 0.057 56.319 56.287 -0.042 0.000 1.089 165 K CB 0.541 33.015 32.500 -0.043 0.000 0.817 165 K HN 0.629 nan 8.250 nan 0.000 0.506 166 T N -4.446 110.089 114.554 -0.031 0.000 2.853 166 T HA 0.499 4.849 4.350 0.000 0.000 0.311 166 T C 0.535 175.209 174.700 -0.045 0.000 1.307 166 T CA -0.077 62.005 62.100 -0.031 0.000 1.019 166 T CB 1.615 70.467 68.868 -0.027 0.000 1.264 166 T HN 0.135 nan 8.240 nan 0.000 0.497 167 G N 0.926 109.698 108.800 -0.047 0.000 2.147 167 G HA2 -0.155 3.805 3.960 0.000 0.000 0.244 167 G HA3 -0.155 3.805 3.960 0.000 0.000 0.244 167 G C -0.074 174.775 174.900 -0.085 0.000 1.005 167 G CA 0.014 45.073 45.100 -0.069 0.000 0.713 167 G HN 0.868 nan 8.290 nan 0.000 0.515 168 I N 0.982 121.524 120.570 -0.047 0.000 2.321 168 I HA 0.536 4.706 4.170 0.000 0.000 0.291 168 I C 0.550 176.663 176.117 -0.005 0.000 0.998 168 I CA -0.970 60.320 61.300 -0.016 0.000 1.227 168 I CB 1.146 39.167 38.000 0.034 0.000 1.368 168 I HN -0.093 nan 8.210 nan 0.000 0.466 169 V N 4.922 124.834 119.914 -0.003 0.000 2.864 169 V HA 0.694 4.814 4.120 0.000 0.000 0.314 169 V C -0.065 176.045 176.094 0.026 0.000 1.073 169 V CA -0.593 61.708 62.300 0.002 0.000 0.956 169 V CB 2.318 34.131 31.823 -0.018 0.000 1.023 169 V HN 0.829 nan 8.190 nan 0.000 0.435 170 S N 0.351 116.067 115.700 0.025 0.000 2.564 170 S HA 0.453 4.924 4.470 0.000 0.000 0.274 170 S C 0.625 175.245 174.600 0.034 0.000 1.124 170 S CA 0.231 58.453 58.200 0.037 0.000 0.869 170 S CB 2.129 65.352 63.200 0.040 0.000 1.105 170 S HN 1.052 nan 8.310 nan 0.000 0.472 171 T N 0.600 115.181 114.554 0.044 0.000 3.129 171 T HA 0.505 4.855 4.350 0.000 0.000 0.251 171 T C 1.232 175.961 174.700 0.048 0.000 1.117 171 T CA 0.643 62.769 62.100 0.044 0.000 1.034 171 T CB -0.889 68.011 68.868 0.053 0.000 0.968 171 T HN 1.832 nan 8.240 nan 0.000 0.526 172 G N 1.236 110.067 108.800 0.051 0.000 2.828 172 G HA2 -0.086 3.875 3.960 0.000 0.000 0.463 172 G HA3 -0.086 3.875 3.960 0.000 0.000 0.463 172 G C -0.688 174.260 174.900 0.080 0.000 1.394 172 G CA -0.511 44.620 45.100 0.051 0.000 0.862 172 G HN 0.677 nan 8.290 nan 0.000 0.540 173 L N 0.078 121.346 121.223 0.075 0.000 2.433 173 L HA 0.522 4.862 4.340 0.000 0.000 0.275 173 L C 0.546 177.508 176.870 0.152 0.000 1.128 173 L CA 0.054 54.960 54.840 0.110 0.000 0.875 173 L CB 0.863 42.932 42.059 0.016 0.000 1.171 173 L HN 0.622 nan 8.230 nan 0.000 0.463 174 V N 6.423 126.447 119.914 0.184 0.000 2.370 174 V HA 0.433 4.553 4.120 0.000 0.000 0.283 174 V C 0.298 176.471 176.094 0.131 0.000 1.023 174 V CA -0.762 61.615 62.300 0.128 0.000 0.857 174 V CB 1.340 33.206 31.823 0.071 0.000 0.985 174 V HN 0.710 nan 8.190 nan 0.000 0.443 175 R N 3.863 124.385 120.500 0.036 0.000 2.265 175 R HA 0.273 4.613 4.340 0.000 0.000 0.314 175 R C 0.496 176.656 176.300 -0.235 0.000 1.053 175 R CA -0.362 55.586 56.100 -0.254 0.000 0.931 175 R CB 0.565 30.728 30.300 -0.228 0.000 1.024 175 R HN 0.703 nan 8.270 nan 0.000 0.457 176 N N 2.649 121.163 118.700 -0.310 0.000 2.353 176 N HA 0.046 4.786 4.740 0.000 0.000 0.185 176 N C 0.906 176.312 175.510 -0.172 0.000 1.098 176 N CA 0.893 53.831 53.050 -0.188 0.000 0.872 176 N CB 0.895 39.292 38.487 -0.150 0.000 0.970 176 N HN 0.933 nan 8.380 nan 0.000 0.467 177 G N 1.943 110.600 108.800 -0.238 0.000 2.205 177 G HA2 -0.273 3.688 3.960 0.000 0.000 0.261 177 G HA3 -0.273 3.688 3.960 0.000 0.000 0.261 177 G C 0.094 174.915 174.900 -0.131 0.000 0.980 177 G CA 0.654 45.641 45.100 -0.189 0.000 0.632 177 G HN 0.536 nan 8.290 nan 0.000 0.533 178 D N -2.335 118.008 120.400 -0.096 0.000 2.623 178 D HA 0.351 4.992 4.640 0.000 0.000 0.252 178 D C 0.722 177.138 176.300 0.193 0.000 1.294 178 D CA -0.800 53.232 54.000 0.054 0.000 0.824 178 D CB -0.624 40.193 40.800 0.028 0.000 1.070 178 D HN 0.645 nan 8.370 nan 0.000 0.487 179 W N 0.111 121.302 121.300 -0.180 0.000 2.525 179 W HA -0.232 4.428 4.660 -0.000 0.000 0.288 179 W C -0.032 176.441 176.519 -0.076 0.000 1.125 179 W CA 0.839 58.083 57.345 -0.168 0.000 0.538 179 W CB -2.444 26.866 29.460 -0.250 0.000 2.165 179 W HN 0.315 nan 8.180 nan 0.000 1.258 180 T N -2.770 111.746 114.554 -0.063 0.000 2.916 180 T HA 0.829 5.179 4.350 0.000 0.000 0.292 180 T C -0.551 173.910 174.700 -0.398 0.000 1.055 180 T CA -0.772 61.284 62.100 -0.073 0.000 1.009 180 T CB 2.370 71.219 68.868 -0.032 0.000 1.118 180 T HN -0.058 nan 8.240 nan 0.000 0.497 181 F N 0.644 120.345 119.950 -0.415 0.000 2.594 181 F HA 0.719 5.247 4.527 0.001 0.000 0.335 181 F C 0.208 175.585 175.800 -0.706 0.000 1.058 181 F CA -0.688 56.950 58.000 -0.603 0.000 0.981 181 F CB 2.341 40.826 39.000 -0.858 0.000 1.289 181 F HN 0.913 nan 8.300 nan 0.000 0.490 182 Q N -0.167 119.548 119.800 -0.142 0.000 2.435 182 Q HA 0.740 5.081 4.340 0.000 0.000 0.282 182 Q C -1.569 174.555 176.000 0.207 0.000 1.020 182 Q CA -0.917 54.920 55.803 0.056 0.000 0.820 182 Q CB 2.674 31.443 28.738 0.051 0.000 1.436 182 Q HN 0.662 nan 8.270 nan 0.000 0.395 183 T N 0.600 115.321 114.554 0.279 0.000 2.786 183 T HA 0.542 4.892 4.350 0.000 0.000 0.316 183 T C -2.040 172.751 174.700 0.151 0.000 1.503 183 T CA -0.628 61.600 62.100 0.213 0.000 1.019 183 T CB 1.354 70.374 68.868 0.254 0.000 1.415 183 T HN 0.583 nan 8.240 nan 0.000 0.496 184 L N 2.917 124.203 121.223 0.105 0.000 2.404 184 L HA 0.657 4.997 4.340 0.000 0.000 0.272 184 L C -0.841 176.069 176.870 0.066 0.000 0.980 184 L CA -1.068 53.816 54.840 0.074 0.000 0.836 184 L CB 2.141 44.240 42.059 0.068 0.000 1.238 184 L HN 0.392 nan 8.230 nan 0.000 0.408 185 V N 4.434 124.393 119.914 0.074 0.000 2.293 185 V HA 0.413 4.533 4.120 0.000 0.000 0.275 185 V C 0.231 176.492 176.094 0.279 0.000 1.021 185 V CA -0.229 62.149 62.300 0.131 0.000 0.815 185 V CB 1.231 33.103 31.823 0.083 0.000 1.025 185 V HN 0.717 nan 8.190 nan 0.000 0.448 186 M N 5.416 125.106 119.600 0.151 0.000 2.318 186 M HA 0.574 5.054 4.480 0.000 0.000 0.347 186 M C -0.784 175.445 176.300 -0.119 0.000 1.175 186 M CA -0.676 54.646 55.300 0.037 0.000 1.075 186 M CB 1.792 34.356 32.600 -0.061 0.000 1.614 186 M HN 0.426 nan 8.290 nan 0.000 0.456 187 L N 2.555 123.484 121.223 -0.489 0.000 2.313 187 L HA 0.406 4.746 4.340 0.000 0.000 0.283 187 L C -0.851 175.737 176.870 -0.469 0.000 1.013 187 L CA -0.071 54.363 54.840 -0.676 0.000 0.816 187 L CB 1.349 42.534 42.059 -1.456 0.000 1.236 187 L HN 0.640 nan 8.230 nan 0.000 0.419 188 E N 4.325 124.351 120.200 -0.291 0.000 2.044 188 E HA 0.507 4.857 4.350 0.000 0.000 0.282 188 E C -0.663 175.827 176.600 -0.184 0.000 1.031 188 E CA -0.261 56.013 56.400 -0.210 0.000 0.824 188 E CB 0.605 30.226 29.700 -0.132 0.000 1.076 188 E HN 0.749 nan 8.360 nan 0.000 0.395 189 T N -2.017 112.417 114.554 -0.200 0.000 2.769 189 T HA 0.365 4.716 4.350 0.000 0.000 0.306 189 T C -0.673 173.965 174.700 -0.103 0.000 1.400 189 T CA -0.860 61.169 62.100 -0.119 0.000 1.007 189 T CB 1.095 69.920 68.868 -0.072 0.000 1.392 189 T HN 0.060 nan 8.240 nan 0.000 0.500 190 V N 2.192 122.095 119.914 -0.020 0.000 2.311 190 V HA 0.426 4.546 4.120 0.000 0.000 0.275 190 V C -2.428 173.712 176.094 0.076 0.000 1.022 190 V CA -1.730 60.572 62.300 0.004 0.000 0.830 190 V CB 0.618 32.450 31.823 0.016 0.000 1.012 190 V HN 0.771 nan 8.190 nan 0.000 0.452 191 P HA 0.158 nan 4.420 nan 0.000 0.263 191 P C -0.504 176.917 177.300 0.202 0.000 1.195 191 P CA 0.286 63.520 63.100 0.223 0.000 0.762 191 P CB 0.317 32.175 31.700 0.263 0.000 0.799 192 Q N 1.397 121.330 119.800 0.221 0.000 2.333 192 Q HA 0.192 4.532 4.340 0.000 0.000 0.267 192 Q C 1.250 177.312 176.000 0.104 0.000 1.012 192 Q CA -0.487 55.393 55.803 0.128 0.000 0.824 192 Q CB 1.668 30.462 28.738 0.094 0.000 1.290 192 Q HN 0.499 nan 8.270 nan 0.000 0.449 193 S N 1.431 117.167 115.700 0.060 0.000 2.414 193 S HA -0.240 4.230 4.470 0.000 0.000 0.241 193 S C 1.282 175.885 174.600 0.006 0.000 1.079 193 S CA 1.575 59.787 58.200 0.021 0.000 1.087 193 S CB -0.519 62.687 63.200 0.011 0.000 0.927 193 S HN 0.837 nan 8.310 nan 0.000 0.456 194 G N 1.486 110.295 108.800 0.014 0.000 3.709 194 G HA2 0.483 4.444 3.960 0.000 0.000 0.272 194 G HA3 0.483 4.444 3.960 0.000 0.000 0.272 194 G C -0.307 174.589 174.900 -0.006 0.000 1.259 194 G CA -0.538 44.561 45.100 -0.002 0.000 1.512 194 G HN 0.574 nan 8.290 nan 0.000 0.625 195 E N -0.697 119.507 120.200 0.008 0.000 2.317 195 E HA 0.539 4.889 4.350 0.000 0.000 0.270 195 E C -1.349 175.239 176.600 -0.021 0.000 0.885 195 E CA -0.776 55.604 56.400 -0.034 0.000 0.760 195 E CB 3.175 32.867 29.700 -0.013 0.000 1.227 195 E HN -0.032 nan 8.360 nan 0.000 0.434 196 V N 2.935 122.784 119.914 -0.108 0.000 2.443 196 V HA 0.330 4.451 4.120 0.000 0.000 0.293 196 V C -1.378 174.712 176.094 -0.008 0.000 1.021 196 V CA -0.764 61.544 62.300 0.012 0.000 0.848 196 V CB 0.573 32.402 31.823 0.010 0.000 0.998 196 V HN 0.564 nan 8.190 nan 0.000 0.424 197 Y N 1.883 122.365 120.300 0.303 0.000 2.387 197 Y HA 0.714 5.265 4.550 0.000 0.000 0.330 197 Y C 0.723 176.883 175.900 0.433 0.000 1.133 197 Y CA -0.606 57.743 58.100 0.414 0.000 1.152 197 Y CB 2.199 40.965 38.460 0.510 0.000 1.215 197 Y HN 0.502 nan 8.280 nan 0.000 0.466 198 T N 1.658 116.582 114.554 0.617 0.000 2.928 198 T HA 0.254 4.604 4.350 0.000 0.000 0.296 198 T C -1.446 173.407 174.700 0.255 0.000 1.000 198 T CA -0.561 61.764 62.100 0.376 0.000 0.989 198 T CB 0.848 69.845 68.868 0.216 0.000 1.005 198 T HN 0.757 nan 8.240 nan 0.000 0.442 199 c N 4.577 123.106 118.600 -0.118 0.000 2.255 199 c HA 0.605 5.175 4.570 0.000 0.000 0.326 199 c C 0.131 174.090 174.090 -0.218 0.000 1.258 199 c CA -0.375 55.637 56.329 -0.529 0.000 1.676 199 c CB -0.387 41.572 42.510 -0.918 0.000 2.314 199 c HN 0.965 nan 8.230 nan 0.000 0.509 200 Q N 4.652 124.397 119.800 -0.093 0.000 2.307 200 Q HA 0.668 5.008 4.340 0.000 0.000 0.262 200 Q C -1.481 174.468 176.000 -0.085 0.000 0.961 200 Q CA -0.386 55.398 55.803 -0.031 0.000 0.882 200 Q CB 1.403 30.215 28.738 0.124 0.000 1.264 200 Q HN 0.691 nan 8.270 nan 0.000 0.446 201 V N 4.285 124.138 119.914 -0.102 0.000 2.409 201 V HA 0.351 4.471 4.120 0.000 0.000 0.291 201 V C -0.786 175.260 176.094 -0.080 0.000 1.020 201 V CA -0.680 61.547 62.300 -0.122 0.000 0.848 201 V CB 1.721 33.444 31.823 -0.167 0.000 0.990 201 V HN 0.838 nan 8.190 nan 0.000 0.430 202 E N 3.938 124.096 120.200 -0.070 0.000 2.151 202 E HA 0.530 4.880 4.350 0.000 0.000 0.275 202 E C -0.971 175.616 176.600 -0.022 0.000 0.936 202 E CA -0.474 55.904 56.400 -0.036 0.000 0.777 202 E CB 1.401 31.082 29.700 -0.032 0.000 1.108 202 E HN 0.680 nan 8.360 nan 0.000 0.401 203 H N 4.121 123.131 119.070 -0.100 0.000 2.974 203 H HA 0.185 4.741 4.556 0.000 0.000 0.366 203 H C -2.214 173.093 175.328 -0.035 0.000 1.155 203 H CA -2.183 53.808 56.048 -0.094 0.000 1.186 203 H CB 2.175 31.858 29.762 -0.133 0.000 1.799 203 H HN 0.314 nan 8.280 nan 0.000 0.541 204 P HA -0.160 nan 4.420 nan 0.000 0.222 204 P C 0.980 178.405 177.300 0.208 0.000 1.142 204 P CA 1.305 64.428 63.100 0.039 0.000 0.788 204 P CB 0.164 31.821 31.700 -0.072 0.000 0.767 205 S N -1.536 114.463 115.700 0.499 0.000 2.603 205 S HA 0.086 4.556 4.470 0.000 0.000 0.220 205 S C 0.719 175.399 174.600 0.134 0.000 0.967 205 S CA -0.234 58.129 58.200 0.270 0.000 0.920 205 S CB -0.821 62.487 63.200 0.180 0.000 0.773 205 S HN 0.063 nan 8.310 nan 0.000 0.529 206 L N 2.388 123.690 121.223 0.131 0.000 2.325 206 L HA 0.376 4.717 4.340 0.000 0.000 0.281 206 L C 1.719 178.616 176.870 0.046 0.000 1.004 206 L CA -0.477 54.400 54.840 0.061 0.000 0.823 206 L CB 1.749 43.831 42.059 0.039 0.000 1.236 206 L HN 0.252 nan 8.230 nan 0.000 0.415 207 T N -0.951 113.622 114.554 0.032 0.000 2.597 207 T HA -0.119 4.231 4.350 0.000 0.000 0.267 207 T C 0.453 175.162 174.700 0.015 0.000 1.053 207 T CA 1.068 63.182 62.100 0.023 0.000 1.165 207 T CB -0.043 68.835 68.868 0.016 0.000 0.863 207 T HN 0.519 nan 8.240 nan 0.000 0.427 208 D N 1.428 121.833 120.400 0.008 0.000 2.490 208 D HA 0.477 5.117 4.640 0.000 0.000 0.232 208 D C -2.883 173.413 176.300 -0.007 0.000 1.053 208 D CA -1.924 52.075 54.000 -0.001 0.000 0.914 208 D CB 1.571 42.367 40.800 -0.007 0.000 1.431 208 D HN 0.097 nan 8.370 nan 0.000 0.483 209 P HA -0.019 nan 4.420 nan 0.000 0.264 209 P C -0.381 176.898 177.300 -0.035 0.000 1.179 209 P CA 0.038 63.123 63.100 -0.024 0.000 0.763 209 P CB 0.595 32.278 31.700 -0.029 0.000 0.806 210 V N 2.813 122.702 119.914 -0.042 0.000 2.716 210 V HA 0.611 4.731 4.120 0.000 0.000 0.304 210 V C 0.376 176.433 176.094 -0.060 0.000 1.053 210 V CA 0.014 62.286 62.300 -0.047 0.000 0.984 210 V CB 1.748 33.541 31.823 -0.049 0.000 1.021 210 V HN 0.806 nan 8.190 nan 0.000 0.467 211 T N 0.736 115.258 114.554 -0.054 0.000 3.032 211 T HA 0.688 5.038 4.350 0.000 0.000 0.312 211 T C -1.247 173.436 174.700 -0.029 0.000 1.078 211 T CA -0.599 61.465 62.100 -0.059 0.000 1.028 211 T CB 1.370 70.192 68.868 -0.078 0.000 1.091 211 T HN 0.308 nan 8.240 nan 0.000 0.457 212 V N 2.654 122.555 119.914 -0.022 0.000 2.495 212 V HA 0.580 4.700 4.120 0.000 0.000 0.298 212 V C 0.061 176.213 176.094 0.098 0.000 1.031 212 V CA -0.748 61.572 62.300 0.033 0.000 0.871 212 V CB 1.636 33.477 31.823 0.030 0.000 0.988 212 V HN 1.038 nan 8.190 nan 0.000 0.432 213 E N 2.617 122.901 120.200 0.140 0.000 2.214 213 E HA 0.507 4.857 4.350 0.000 0.000 0.274 213 E C -1.777 175.018 176.600 0.325 0.000 0.977 213 E CA -0.650 55.873 56.400 0.206 0.000 0.827 213 E CB 1.792 31.564 29.700 0.119 0.000 1.130 213 E HN 0.633 nan 8.360 nan 0.000 0.394 214 W N 2.972 124.393 121.300 0.202 0.000 3.129 214 W HA 0.411 5.071 4.660 0.000 0.000 0.333 214 W C -1.514 175.149 176.519 0.240 0.000 1.141 214 W CA -0.454 57.014 57.345 0.206 0.000 1.224 214 W CB 1.269 30.867 29.460 0.230 0.000 1.393 214 W HN 0.366 nan 8.180 nan 0.000 0.499 215 K N 3.407 123.337 120.400 -0.784 0.000 2.482 215 K HA 0.870 5.190 4.320 0.000 0.000 0.257 215 K C -0.499 175.324 176.600 -1.295 0.000 0.969 215 K CA -0.969 54.916 56.287 -0.670 0.000 0.842 215 K CB 2.158 34.469 32.500 -0.315 0.000 1.359 215 K HN 0.393 nan 8.250 nan 0.000 0.441 216 A N 0.000 122.395 122.820 -0.709 0.000 2.254 216 A HA 0.000 4.320 4.320 0.000 0.000 0.244 216 A CA 0.000 51.756 52.037 -0.469 0.000 0.836 216 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 216 A HN 0.000 nan 8.150 nan 0.000 0.486