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 2ogr_1_A DATA FIRST_RESID 6 DATA SEQUENCE HGLKEEMTMK YHMEGCVNGH KFVITGEGIG YPFKGKQTIN LCVIEGGPLP DATA SEQUENCE FSEDILSAGX XXXDRIFTEY PQDIVDYFKN SCPAGYTWGR SFLFEDGAVC DATA SEQUENCE ICNVDITVSV KENCIYHKSI FNGMNFPADG PVMKKMTTNW EASCEKIMPV DATA SEQUENCE PKQGILKGDV SMYLLLKDGG RYRCQFDTVY KAKSVPSKMP EWHFIQHKLL DATA SEQUENCE REDRSDAKNQ KWQLTEHAIA FPSALA 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.344 175.328 0.027 0.000 0.993 6 H CA 0.000 56.064 56.048 0.026 0.000 1.023 6 H CB 0.000 29.768 29.762 0.010 0.000 1.292 7 G N 0.810 109.670 108.800 0.101 0.000 2.159 7 G HA2 -0.288 3.673 3.960 0.002 0.000 0.256 7 G HA3 -0.288 3.673 3.960 0.002 0.000 0.256 7 G C -0.037 174.920 174.900 0.095 0.000 0.977 7 G CA 0.382 45.532 45.100 0.082 0.000 0.652 7 G HN 0.302 nan 8.290 nan 0.000 0.531 8 L N -0.501 120.804 121.223 0.137 0.000 2.334 8 L HA 0.730 5.071 4.340 0.002 0.000 0.272 8 L C 0.552 177.553 176.870 0.218 0.000 1.020 8 L CA -0.910 54.020 54.840 0.150 0.000 0.812 8 L CB 1.675 43.811 42.059 0.129 0.000 1.264 8 L HN 0.028 nan 8.230 nan 0.000 0.439 9 K N 0.551 121.076 120.400 0.208 0.000 2.395 9 K HA 0.306 4.627 4.320 0.002 0.000 0.245 9 K C 0.272 177.062 176.600 0.316 0.000 1.017 9 K CA -0.945 55.476 56.287 0.223 0.000 0.852 9 K CB 1.926 34.502 32.500 0.127 0.000 1.311 9 K HN 0.383 nan 8.250 nan 0.000 0.452 10 E N 1.248 121.615 120.200 0.277 0.000 2.110 10 E HA -0.167 4.184 4.350 0.002 0.000 0.193 10 E C -0.155 176.628 176.600 0.304 0.000 0.988 10 E CA 1.404 58.017 56.400 0.355 0.000 0.804 10 E CB 0.295 30.146 29.700 0.251 0.000 0.745 10 E HN 0.455 nan 8.360 nan 0.000 0.458 11 E N -0.197 120.090 120.200 0.145 0.000 2.248 11 E HA 0.434 4.785 4.350 0.002 0.000 0.267 11 E C -0.914 175.659 176.600 -0.044 0.000 0.877 11 E CA -0.240 56.103 56.400 -0.096 0.000 0.759 11 E CB 1.238 30.910 29.700 -0.047 0.000 1.182 11 E HN -0.134 nan 8.360 nan 0.000 0.418 12 M N 1.652 121.204 119.600 -0.080 0.000 2.618 12 M HA 0.335 4.816 4.480 0.002 0.000 0.281 12 M C -0.439 175.859 176.300 -0.004 0.000 1.267 12 M CA -0.938 54.375 55.300 0.021 0.000 0.845 12 M CB 2.410 35.082 32.600 0.119 0.000 1.732 12 M HN 0.606 nan 8.290 nan 0.000 0.461 13 T N -0.556 114.003 114.554 0.008 0.000 2.936 13 T HA 0.912 5.263 4.350 0.002 0.000 0.282 13 T C -0.422 174.269 174.700 -0.015 0.000 1.003 13 T CA -0.891 61.197 62.100 -0.020 0.000 1.005 13 T CB 1.474 70.320 68.868 -0.036 0.000 1.097 13 T HN 0.710 nan 8.240 nan 0.000 0.532 14 M N -0.413 119.154 119.600 -0.056 0.000 2.618 14 M HA 0.651 5.132 4.480 0.002 0.000 0.281 14 M C -1.717 174.418 176.300 -0.276 0.000 1.267 14 M CA -0.958 54.251 55.300 -0.151 0.000 0.845 14 M CB 1.866 34.452 32.600 -0.024 0.000 1.732 14 M HN 0.653 nan 8.290 nan 0.000 0.461 15 K N 0.769 120.855 120.400 -0.524 0.000 2.375 15 K HA 0.761 5.082 4.320 0.002 0.000 0.249 15 K C -2.058 174.214 176.600 -0.547 0.000 0.942 15 K CA -0.482 55.550 56.287 -0.425 0.000 0.806 15 K CB 2.787 34.989 32.500 -0.497 0.000 1.227 15 K HN 0.642 nan 8.250 nan 0.000 0.430 16 Y N 0.566 120.898 120.300 0.054 0.000 2.442 16 Y HA 0.323 4.874 4.550 0.001 0.000 0.344 16 Y C -0.339 175.644 175.900 0.137 0.000 0.976 16 Y CA -0.843 57.314 58.100 0.095 0.000 1.040 16 Y CB 1.849 40.298 38.460 -0.019 0.000 1.228 16 Y HN 0.481 nan 8.280 nan 0.000 0.451 17 H N 4.765 123.967 119.070 0.221 0.000 2.840 17 H HA 0.469 5.026 4.556 0.002 0.000 0.340 17 H C -1.749 173.671 175.328 0.153 0.000 1.004 17 H CA -0.596 55.544 56.048 0.153 0.000 1.288 17 H CB 1.713 31.542 29.762 0.112 0.000 1.607 17 H HN 0.858 nan 8.280 nan 0.000 0.522 18 M N 4.978 124.483 119.600 -0.159 0.000 2.259 18 M HA 0.348 4.829 4.480 0.002 0.000 0.304 18 M C -1.375 174.861 176.300 -0.106 0.000 1.019 18 M CA -0.483 54.824 55.300 0.011 0.000 0.922 18 M CB 1.710 34.401 32.600 0.153 0.000 1.600 18 M HN 0.557 nan 8.290 nan 0.000 0.433 19 E N 3.104 123.278 120.200 -0.043 0.000 2.183 19 E HA 0.744 5.095 4.350 0.002 0.000 0.271 19 E C -0.540 175.874 176.600 -0.310 0.000 0.919 19 E CA -0.729 55.570 56.400 -0.169 0.000 0.781 19 E CB 2.409 32.089 29.700 -0.033 0.000 1.140 19 E HN 0.903 nan 8.360 nan 0.000 0.402 20 G N 0.281 108.577 108.800 -0.840 0.000 2.687 20 G HA2 0.491 4.452 3.960 0.002 0.000 0.291 20 G HA3 0.491 4.452 3.960 0.002 0.000 0.291 20 G C -1.662 172.798 174.900 -0.732 0.000 1.420 20 G CA -0.479 44.136 45.100 -0.809 0.000 0.796 20 G HN 0.570 nan 8.290 nan 0.000 0.485 21 C N 0.401 119.623 119.300 -0.130 0.000 2.607 21 C HA 0.729 5.190 4.460 0.002 0.000 0.350 21 C C -1.016 174.147 174.990 0.289 0.000 1.101 21 C CA -0.301 58.780 59.018 0.105 0.000 1.282 21 C CB 0.236 27.997 27.740 0.035 0.000 1.825 21 C HN 0.649 nan 8.230 nan 0.000 0.460 22 V N 6.899 127.033 119.914 0.365 0.000 2.487 22 V HA 0.489 4.610 4.120 0.002 0.000 0.298 22 V C 0.168 176.366 176.094 0.174 0.000 1.028 22 V CA -0.320 62.068 62.300 0.147 0.000 0.860 22 V CB 1.680 33.205 31.823 -0.497 0.000 0.991 22 V HN 0.986 nan 8.190 nan 0.000 0.427 23 N N 3.894 122.701 118.700 0.179 0.000 2.710 23 N HA -0.221 4.520 4.740 0.002 0.000 0.249 23 N C 1.148 176.762 175.510 0.173 0.000 1.059 23 N CA 1.788 54.938 53.050 0.168 0.000 0.720 23 N CB -0.982 37.614 38.487 0.181 0.000 0.983 23 N HN 1.502 nan 8.380 nan 0.000 0.544 24 G N -1.747 107.152 108.800 0.164 0.000 2.179 24 G HA2 -0.374 3.587 3.960 0.002 0.000 0.260 24 G HA3 -0.374 3.587 3.960 0.002 0.000 0.260 24 G C -0.137 174.878 174.900 0.192 0.000 0.977 24 G CA 0.574 45.760 45.100 0.143 0.000 0.641 24 G HN 0.861 nan 8.290 nan 0.000 0.533 25 H N 1.654 120.841 119.070 0.194 0.000 2.705 25 H HA 0.569 5.126 4.556 0.002 0.000 0.291 25 H C 0.495 176.029 175.328 0.344 0.000 1.085 25 H CA -0.540 55.665 56.048 0.261 0.000 1.357 25 H CB 0.502 30.466 29.762 0.337 0.000 1.419 25 H HN 0.070 nan 8.280 nan 0.000 0.462 26 K N 5.533 125.847 120.400 -0.144 0.000 2.218 26 K HA 0.242 4.563 4.320 0.002 0.000 0.276 26 K C -0.743 175.864 176.600 0.012 0.000 1.022 26 K CA -0.379 55.858 56.287 -0.084 0.000 0.946 26 K CB 0.895 33.327 32.500 -0.113 0.000 1.000 26 K HN 0.568 nan 8.250 nan 0.000 0.468 27 F N -2.371 117.604 119.950 0.042 0.000 2.678 27 F HA 0.583 5.111 4.527 0.002 0.000 0.308 27 F C -1.288 174.547 175.800 0.059 0.000 1.118 27 F CA -1.363 56.686 58.000 0.081 0.000 0.959 27 F CB 1.051 40.176 39.000 0.208 0.000 1.305 27 F HN 0.063 nan 8.300 nan 0.000 0.443 28 V N 3.119 123.144 119.914 0.185 0.000 2.656 28 V HA 0.613 4.734 4.120 0.002 0.000 0.307 28 V C -0.511 175.647 176.094 0.107 0.000 1.051 28 V CA -0.727 61.604 62.300 0.052 0.000 0.893 28 V CB 1.962 33.777 31.823 -0.013 0.000 0.999 28 V HN 0.760 nan 8.190 nan 0.000 0.426 29 I N 3.630 124.210 120.570 0.016 0.000 2.498 29 I HA 0.634 4.805 4.170 0.002 0.000 0.290 29 I C 0.054 176.093 176.117 -0.130 0.000 1.032 29 I CA -0.300 60.988 61.300 -0.022 0.000 1.073 29 I CB 2.592 40.623 38.000 0.052 0.000 1.251 29 I HN 0.782 nan 8.210 nan 0.000 0.426 30 T N 1.440 115.935 114.554 -0.100 0.000 2.930 30 T HA 0.963 5.314 4.350 0.002 0.000 0.290 30 T C -0.253 174.421 174.700 -0.045 0.000 1.052 30 T CA -0.873 61.208 62.100 -0.031 0.000 1.017 30 T CB 2.371 71.263 68.868 0.040 0.000 1.137 30 T HN 0.904 nan 8.240 nan 0.000 0.511 31 G N 0.226 109.059 108.800 0.055 0.000 2.550 31 G HA2 0.624 4.585 3.960 0.002 0.000 0.293 31 G HA3 0.624 4.585 3.960 0.002 0.000 0.293 31 G C -2.086 172.917 174.900 0.172 0.000 1.402 31 G CA -0.920 44.196 45.100 0.027 0.000 0.784 31 G HN 1.066 nan 8.290 nan 0.000 0.482 32 E N -1.555 118.715 120.200 0.118 0.000 2.392 32 E HA 0.791 5.142 4.350 0.002 0.000 0.279 32 E C -0.121 176.534 176.600 0.091 0.000 0.964 32 E CA -0.405 56.072 56.400 0.127 0.000 0.777 32 E CB 1.459 31.175 29.700 0.027 0.000 1.249 32 E HN 1.404 nan 8.360 nan 0.000 0.449 33 G N 0.339 109.197 108.800 0.097 0.000 2.749 33 G HA2 0.676 4.637 3.960 0.002 0.000 0.300 33 G HA3 0.676 4.637 3.960 0.002 0.000 0.300 33 G C -1.524 173.365 174.900 -0.019 0.000 1.352 33 G CA -0.787 44.330 45.100 0.027 0.000 0.789 33 G HN 0.387 nan 8.290 nan 0.000 0.509 34 I N 0.338 120.871 120.570 -0.061 0.000 2.607 34 I HA 0.697 4.868 4.170 0.002 0.000 0.290 34 I C 0.306 176.310 176.117 -0.188 0.000 1.129 34 I CA -0.482 60.755 61.300 -0.105 0.000 1.042 34 I CB 1.224 39.188 38.000 -0.060 0.000 1.242 34 I HN 0.905 nan 8.210 nan 0.000 0.421 35 G N 4.462 113.093 108.800 -0.282 0.000 2.725 35 G HA2 0.684 4.645 3.960 0.002 0.000 0.288 35 G HA3 0.684 4.645 3.960 0.002 0.000 0.288 35 G C -2.283 172.434 174.900 -0.304 0.000 1.399 35 G CA -0.340 44.613 45.100 -0.245 0.000 0.859 35 G HN 0.320 nan 8.290 nan 0.000 0.479 36 Y N 0.630 121.165 120.300 0.391 0.000 2.646 36 Y HA 0.344 4.895 4.550 0.003 0.000 0.334 36 Y C -1.759 174.339 175.900 0.329 0.000 1.004 36 Y CA -1.819 56.473 58.100 0.319 0.000 1.301 36 Y CB 2.434 41.019 38.460 0.209 0.000 1.093 36 Y HN 0.325 nan 8.280 nan 0.000 0.530 37 P HA -0.191 nan 4.420 nan 0.000 0.216 37 P C 1.011 178.142 177.300 -0.282 0.000 1.153 37 P CA 1.761 64.649 63.100 -0.354 0.000 0.858 37 P CB 0.105 31.337 31.700 -0.780 0.000 0.789 38 F N -0.752 119.281 119.950 0.138 0.000 2.710 38 F HA 0.094 4.623 4.527 0.003 0.000 0.298 38 F C 1.872 177.757 175.800 0.142 0.000 1.137 38 F CA 0.808 58.882 58.000 0.123 0.000 1.444 38 F CB -0.528 38.531 39.000 0.098 0.000 1.111 38 F HN -0.158 nan 8.300 nan 0.000 0.580 39 K N -0.043 120.547 120.400 0.316 0.000 2.374 39 K HA 0.231 4.552 4.320 0.002 0.000 0.196 39 K C 1.276 178.036 176.600 0.266 0.000 1.023 39 K CA 0.479 56.915 56.287 0.248 0.000 1.103 39 K CB 0.240 32.857 32.500 0.195 0.000 0.848 39 K HN 0.206 nan 8.250 nan 0.000 0.528 40 G N 2.833 111.800 108.800 0.277 0.000 2.323 40 G HA2 -0.301 3.660 3.960 0.002 0.000 0.292 40 G HA3 -0.301 3.660 3.960 0.002 0.000 0.292 40 G C -0.531 174.604 174.900 0.392 0.000 1.040 40 G CA 0.576 45.862 45.100 0.311 0.000 0.942 40 G HN 0.249 nan 8.290 nan 0.000 0.506 41 K N -0.130 120.506 120.400 0.394 0.000 2.378 41 K HA 0.623 4.944 4.320 0.002 0.000 0.252 41 K C 0.081 176.822 176.600 0.235 0.000 0.931 41 K CA -0.749 55.708 56.287 0.284 0.000 0.794 41 K CB 1.769 34.369 32.500 0.167 0.000 1.181 41 K HN 0.573 nan 8.250 nan 0.000 0.425 42 Q N 0.159 120.004 119.800 0.075 0.000 2.435 42 Q HA 0.518 4.859 4.340 0.002 0.000 0.282 42 Q C -1.369 174.606 176.000 -0.042 0.000 1.020 42 Q CA -1.017 54.719 55.803 -0.111 0.000 0.820 42 Q CB 2.193 30.647 28.738 -0.473 0.000 1.436 42 Q HN 0.341 nan 8.270 nan 0.000 0.395 43 T N 2.479 117.000 114.554 -0.056 0.000 2.928 43 T HA 0.673 5.024 4.350 0.002 0.000 0.296 43 T C -0.658 174.001 174.700 -0.068 0.000 1.000 43 T CA -0.586 61.498 62.100 -0.027 0.000 0.989 43 T CB 0.763 69.644 68.868 0.022 0.000 1.005 43 T HN 0.627 nan 8.240 nan 0.000 0.442 44 I N 0.773 121.283 120.570 -0.099 0.000 2.969 44 I HA 0.751 4.922 4.170 0.002 0.000 0.307 44 I C -1.409 174.601 176.117 -0.178 0.000 1.149 44 I CA -1.087 60.119 61.300 -0.156 0.000 1.008 44 I CB 2.575 40.376 38.000 -0.332 0.000 1.232 44 I HN 0.408 nan 8.210 nan 0.000 0.435 45 N N 4.560 123.144 118.700 -0.193 0.000 2.346 45 N HA 0.619 5.360 4.740 0.002 0.000 0.289 45 N C -1.504 173.807 175.510 -0.332 0.000 1.027 45 N CA -0.671 52.242 53.050 -0.228 0.000 0.864 45 N CB 1.842 40.251 38.487 -0.130 0.000 1.370 45 N HN 0.339 nan 8.380 nan 0.000 0.481 46 L N 1.270 122.153 121.223 -0.566 0.000 2.334 46 L HA 0.626 4.967 4.340 0.002 0.000 0.273 46 L C -0.333 176.155 176.870 -0.637 0.000 1.013 46 L CA -0.852 53.562 54.840 -0.711 0.000 0.816 46 L CB 1.336 42.657 42.059 -1.230 0.000 1.278 46 L HN 0.657 nan 8.230 nan 0.000 0.431 47 C N 2.309 121.348 119.300 -0.435 0.000 2.535 47 C HA 0.643 5.104 4.460 0.002 0.000 0.319 47 C C -0.205 174.677 174.990 -0.180 0.000 1.171 47 C CA -0.444 58.415 59.018 -0.264 0.000 1.394 47 C CB 1.272 28.926 27.740 -0.143 0.000 1.990 47 C HN 0.531 nan 8.230 nan 0.000 0.466 48 V N 8.390 128.247 119.914 -0.094 0.000 2.372 48 V HA 0.160 4.281 4.120 0.002 0.000 0.261 48 V C 1.085 177.192 176.094 0.021 0.000 1.055 48 V CA 0.324 62.626 62.300 0.003 0.000 0.930 48 V CB 0.524 32.388 31.823 0.067 0.000 1.031 48 V HN 0.839 nan 8.190 nan 0.000 0.479 49 I N 1.064 121.650 120.570 0.027 0.000 3.427 49 I HA 0.392 4.563 4.170 0.002 0.000 0.288 49 I C 0.631 176.780 176.117 0.054 0.000 1.249 49 I CA 0.611 61.930 61.300 0.032 0.000 1.421 49 I CB 0.297 38.312 38.000 0.025 0.000 1.086 49 I HN 0.478 nan 8.210 nan 0.000 0.448 50 E N 0.657 120.906 120.200 0.082 0.000 2.314 50 E HA 0.535 4.886 4.350 0.002 0.000 0.272 50 E C 0.097 176.784 176.600 0.145 0.000 0.884 50 E CA -0.290 56.163 56.400 0.089 0.000 0.753 50 E CB 1.975 31.715 29.700 0.067 0.000 1.213 50 E HN 0.259 nan 8.360 nan 0.000 0.432 51 G N 1.820 110.699 108.800 0.132 0.000 2.157 51 G HA2 -0.222 3.739 3.960 0.002 0.000 0.248 51 G HA3 -0.222 3.739 3.960 0.002 0.000 0.248 51 G C 0.429 175.506 174.900 0.295 0.000 0.979 51 G CA -0.214 45.020 45.100 0.222 0.000 0.650 51 G HN 0.732 nan 8.290 nan 0.000 0.529 52 G N 0.481 109.365 108.800 0.141 0.000 2.476 52 G HA2 0.656 4.617 3.960 0.002 0.000 0.269 52 G HA3 0.656 4.617 3.960 0.002 0.000 0.269 52 G C -1.078 173.842 174.900 0.033 0.000 1.195 52 G CA -0.321 44.812 45.100 0.056 0.000 0.843 52 G HN 0.340 nan 8.290 nan 0.000 0.545 53 P HA 0.217 nan 4.420 nan 0.000 0.275 53 P C -0.054 177.118 177.300 -0.214 0.000 1.227 53 P CA -0.411 62.626 63.100 -0.105 0.000 0.781 53 P CB 1.123 32.753 31.700 -0.116 0.000 0.906 54 L N 4.765 125.770 121.223 -0.363 0.000 2.499 54 L HA 0.066 4.407 4.340 0.002 0.000 0.273 54 L C -0.928 175.521 176.870 -0.701 0.000 1.195 54 L CA -1.276 53.127 54.840 -0.729 0.000 0.882 54 L CB -0.000 41.329 42.059 -1.217 0.000 1.133 54 L HN 0.317 nan 8.230 nan 0.000 0.483 55 P HA -0.047 nan 4.420 nan 0.000 0.242 55 P C -0.453 176.683 177.300 -0.272 0.000 1.197 55 P CA 0.669 63.536 63.100 -0.388 0.000 0.765 55 P CB -0.148 31.371 31.700 -0.303 0.000 0.936 56 F N -2.578 117.164 119.950 -0.347 0.000 2.603 56 F HA 0.679 5.206 4.527 0.001 0.000 0.317 56 F C 0.217 175.767 175.800 -0.417 0.000 1.066 56 F CA -2.124 55.645 58.000 -0.384 0.000 0.941 56 F CB 0.441 39.181 39.000 -0.432 0.000 1.291 56 F HN -0.396 nan 8.300 nan 0.000 0.472 57 S N 0.792 116.371 115.700 -0.202 0.000 2.544 57 S HA 0.043 4.514 4.470 0.002 0.000 0.290 57 S C 0.804 175.237 174.600 -0.279 0.000 1.276 57 S CA -0.164 57.861 58.200 -0.292 0.000 1.075 57 S CB 0.258 63.291 63.200 -0.278 0.000 0.849 57 S HN 0.736 nan 8.310 nan 0.000 0.494 58 E N 3.154 123.039 120.200 -0.525 0.000 2.265 58 E HA -0.105 4.247 4.350 0.002 0.000 0.196 58 E C 1.244 177.620 176.600 -0.374 0.000 0.996 58 E CA 1.175 57.169 56.400 -0.676 0.000 0.832 58 E CB -0.011 28.789 29.700 -1.499 0.000 0.756 58 E HN 0.640 nan 8.360 nan 0.000 0.491 59 D N 0.520 120.764 120.400 -0.260 0.000 2.218 59 D HA -0.134 4.507 4.640 0.002 0.000 0.204 59 D C 1.984 178.478 176.300 0.323 0.000 0.976 59 D CA 0.874 54.862 54.000 -0.021 0.000 0.853 59 D CB -0.165 40.504 40.800 -0.217 0.000 0.939 59 D HN 0.428 nan 8.370 nan 0.000 0.481 60 I N -1.948 118.725 120.570 0.172 0.000 2.493 60 I HA -0.153 4.018 4.170 0.002 0.000 0.254 60 I C 1.898 178.103 176.117 0.146 0.000 1.160 60 I CA 1.029 62.537 61.300 0.346 0.000 1.445 60 I CB -0.324 37.725 38.000 0.082 0.000 1.086 60 I HN -0.116 nan 8.210 nan 0.000 0.433 61 L N 0.386 121.571 121.223 -0.063 0.000 2.509 61 L HA 0.060 4.401 4.340 0.002 0.000 0.222 61 L C 2.532 179.472 176.870 0.117 0.000 1.123 61 L CA 0.227 54.928 54.840 -0.231 0.000 0.856 61 L CB -0.458 41.501 42.059 -0.166 0.000 0.985 61 L HN 0.199 nan 8.230 nan 0.000 0.456 62 S N 1.053 116.914 115.700 0.268 0.000 2.359 62 S HA -0.220 4.251 4.470 0.002 0.000 0.224 62 S C 2.160 176.912 174.600 0.253 0.000 1.035 62 S CA 1.576 59.954 58.200 0.297 0.000 1.018 62 S CB -0.245 63.182 63.200 0.379 0.000 0.876 62 S HN 0.526 nan 8.310 nan 0.000 0.448 63 A N 1.325 124.308 122.820 0.271 0.000 2.168 63 A HA 0.353 4.674 4.320 0.002 0.000 0.215 63 A C 1.279 179.129 177.584 0.443 0.000 1.152 63 A CA 0.831 53.018 52.037 0.250 0.000 0.716 63 A CB -0.756 18.360 19.000 0.193 0.000 0.794 63 A HN 0.472 nan 8.150 nan 0.000 0.465 70 R N 2.671 123.255 120.500 0.140 0.000 2.316 70 R HA 0.152 4.493 4.340 0.002 0.000 0.202 70 R C 1.694 177.810 176.300 -0.307 0.000 1.029 70 R CA 0.062 55.903 56.100 -0.431 0.000 1.018 70 R CB 0.029 29.332 30.300 -1.661 0.000 0.888 70 R HN 0.585 nan 8.270 nan 0.000 0.471 71 I N 0.132 120.685 120.570 -0.028 0.000 2.315 71 I HA -0.252 3.919 4.170 0.002 0.000 0.251 71 I C 0.456 176.351 176.117 -0.370 0.000 1.125 71 I CA 1.323 62.514 61.300 -0.182 0.000 1.392 71 I CB -0.165 37.683 38.000 -0.253 0.000 1.065 71 I HN -0.054 nan 8.210 nan 0.000 0.424 72 F N 1.234 121.224 119.950 0.066 0.000 2.573 72 F HA 0.211 4.738 4.527 0.001 0.000 0.349 72 F C 0.251 176.091 175.800 0.066 0.000 1.213 72 F CA 0.079 58.123 58.000 0.073 0.000 1.300 72 F CB -0.220 38.855 39.000 0.124 0.000 1.661 72 F HN -0.203 nan 8.300 nan 0.000 0.616 73 T N 0.001 114.626 114.554 0.117 0.000 2.921 73 T HA 0.127 4.478 4.350 0.002 0.000 0.297 73 T C -0.608 174.144 174.700 0.087 0.000 1.013 73 T CA -0.863 61.282 62.100 0.075 0.000 0.990 73 T CB 1.879 70.786 68.868 0.064 0.000 1.023 73 T HN 0.300 nan 8.240 nan 0.000 0.447 74 E N 2.790 122.996 120.200 0.010 0.000 2.104 74 E HA 0.150 4.501 4.350 0.002 0.000 0.278 74 E C -1.139 175.394 176.600 -0.111 0.000 1.127 74 E CA -0.191 56.219 56.400 0.017 0.000 0.897 74 E CB 0.339 30.041 29.700 0.003 0.000 1.043 74 E HN 0.529 nan 8.360 nan 0.000 0.410 75 Y N 5.219 125.491 120.300 -0.048 0.000 2.342 75 Y HA 0.284 4.835 4.550 0.001 0.000 0.334 75 Y C -1.621 174.234 175.900 -0.075 0.000 1.067 75 Y CA -1.931 56.116 58.100 -0.089 0.000 1.128 75 Y CB 1.108 39.534 38.460 -0.057 0.000 1.200 75 Y HN 0.535 nan 8.280 nan 0.000 0.464 76 P HA 0.105 nan 4.420 nan 0.000 0.276 76 P C -0.338 176.991 177.300 0.048 0.000 1.244 76 P CA -0.298 62.804 63.100 0.003 0.000 0.801 76 P CB 1.036 32.706 31.700 -0.050 0.000 1.006 77 Q N 0.486 120.305 119.800 0.033 0.000 2.248 77 Q HA -0.178 4.163 4.340 0.002 0.000 0.208 77 Q C 0.820 176.824 176.000 0.007 0.000 0.984 77 Q CA 1.740 57.558 55.803 0.026 0.000 0.875 77 Q CB -0.236 28.510 28.738 0.015 0.000 0.910 77 Q HN 0.601 nan 8.270 nan 0.000 0.433 78 D N -0.583 119.815 120.400 -0.004 0.000 2.358 78 D HA 0.076 4.717 4.640 0.002 0.000 0.224 78 D C -0.010 176.267 176.300 -0.039 0.000 1.123 78 D CA 0.026 54.014 54.000 -0.021 0.000 0.833 78 D CB 0.023 40.810 40.800 -0.022 0.000 0.946 78 D HN 0.156 nan 8.370 nan 0.000 0.505 79 I N 0.937 121.489 120.570 -0.030 0.000 2.418 79 I HA 0.166 4.337 4.170 0.002 0.000 0.287 79 I C -0.057 176.020 176.117 -0.066 0.000 1.008 79 I CA -1.346 59.916 61.300 -0.064 0.000 1.104 79 I CB 2.552 40.482 38.000 -0.116 0.000 1.264 79 I HN -0.303 nan 8.210 nan 0.000 0.438 80 V N 4.852 124.697 119.914 -0.114 0.000 2.617 80 V HA -0.102 4.019 4.120 0.002 0.000 0.304 80 V C 0.436 176.305 176.094 -0.374 0.000 1.040 80 V CA 0.528 62.728 62.300 -0.167 0.000 1.149 80 V CB 0.398 32.158 31.823 -0.106 0.000 0.914 80 V HN 0.687 nan 8.190 nan 0.000 0.487 81 D N 3.637 123.738 120.400 -0.498 0.000 2.499 81 D HA 0.089 4.730 4.640 0.002 0.000 0.225 81 D C 0.631 176.593 176.300 -0.563 0.000 1.124 81 D CA -0.445 53.029 54.000 -0.877 0.000 0.938 81 D CB 0.282 40.671 40.800 -0.686 0.000 1.014 81 D HN 0.591 nan 8.370 nan 0.000 0.517 82 Y N 3.055 122.919 120.300 -0.727 0.000 2.241 82 Y HA -0.266 4.285 4.550 0.001 0.000 0.286 82 Y C 1.057 176.491 175.900 -0.776 0.000 1.166 82 Y CA 1.812 59.476 58.100 -0.727 0.000 1.203 82 Y CB -0.085 37.843 38.460 -0.887 0.000 0.977 82 Y HN 0.302 nan 8.280 nan 0.000 0.529 83 F N -0.038 119.719 119.950 -0.322 0.000 2.149 83 F HA -0.066 4.461 4.527 0.001 0.000 0.294 83 F C 2.259 177.816 175.800 -0.405 0.000 1.095 83 F CA 1.351 59.083 58.000 -0.447 0.000 1.276 83 F CB -0.527 38.219 39.000 -0.423 0.000 1.023 83 F HN -0.219 nan 8.300 nan 0.000 0.480 84 K N 0.194 120.458 120.400 -0.227 0.000 2.148 84 K HA -0.118 4.203 4.320 0.002 0.000 0.204 84 K C 1.517 177.774 176.600 -0.572 0.000 1.050 84 K CA 1.212 57.320 56.287 -0.298 0.000 0.942 84 K CB -0.339 32.024 32.500 -0.228 0.000 0.724 84 K HN 0.143 nan 8.250 nan 0.000 0.446 85 N N 0.736 119.044 118.700 -0.654 0.000 2.443 85 N HA -0.111 4.630 4.740 0.002 0.000 0.184 85 N C 1.619 176.806 175.510 -0.538 0.000 1.037 85 N CA 1.311 53.893 53.050 -0.780 0.000 0.896 85 N CB -0.085 38.093 38.487 -0.515 0.000 0.959 85 N HN 0.213 nan 8.380 nan 0.000 0.442 86 S N -1.341 114.092 115.700 -0.446 0.000 2.562 86 S HA 0.096 4.567 4.470 0.002 0.000 0.221 86 S C 0.944 175.476 174.600 -0.114 0.000 0.975 86 S CA -0.418 57.612 58.200 -0.283 0.000 0.918 86 S CB -0.260 62.776 63.200 -0.273 0.000 0.772 86 S HN 0.112 nan 8.310 nan 0.000 0.531 87 C N 3.497 122.725 119.300 -0.120 0.000 2.459 87 C HA 0.513 4.974 4.460 0.002 0.000 0.374 87 C C -0.714 174.310 174.990 0.057 0.000 1.241 87 C CA -1.337 57.680 59.018 -0.002 0.000 2.352 87 C CB 1.268 29.014 27.740 0.010 0.000 2.490 87 C HN 0.402 nan 8.230 nan 0.000 0.583 88 P HA 0.056 nan 4.420 nan 0.000 0.251 88 P C 0.980 178.305 177.300 0.042 0.000 1.223 88 P CA 0.807 63.939 63.100 0.054 0.000 0.796 88 P CB 0.075 31.806 31.700 0.053 0.000 1.068 89 A N 0.521 123.360 122.820 0.032 0.000 1.908 89 A HA 0.257 4.578 4.320 0.002 0.000 0.218 89 A C 1.428 179.039 177.584 0.046 0.000 1.181 89 A CA 1.905 53.958 52.037 0.026 0.000 0.627 89 A CB -1.436 17.573 19.000 0.016 0.000 0.818 89 A HN 0.423 nan 8.150 nan 0.000 0.445 90 G N -2.354 106.496 108.800 0.083 0.000 2.472 90 G HA2 0.177 4.138 3.960 0.002 0.000 0.205 90 G HA3 0.177 4.138 3.960 0.002 0.000 0.205 90 G C -0.286 174.787 174.900 0.289 0.000 1.270 90 G CA 0.117 45.327 45.100 0.183 0.000 0.974 90 G HN 1.970 nan 8.290 nan 0.000 0.542 91 Y N -2.255 118.110 120.300 0.109 0.000 2.725 91 Y HA 0.825 5.377 4.550 0.002 0.000 0.333 91 Y C 0.007 176.029 175.900 0.203 0.000 1.242 91 Y CA -0.252 57.955 58.100 0.178 0.000 1.059 91 Y CB 1.154 39.786 38.460 0.286 0.000 1.306 91 Y HN 1.514 nan 8.280 nan 0.000 0.454 92 T N -0.687 113.990 114.554 0.205 0.000 2.916 92 T HA 0.736 5.087 4.350 0.002 0.000 0.292 92 T C -1.289 173.603 174.700 0.319 0.000 1.055 92 T CA -0.593 61.534 62.100 0.045 0.000 1.009 92 T CB 2.053 70.941 68.868 0.033 0.000 1.118 92 T HN 1.251 nan 8.240 nan 0.000 0.497 93 W N -0.054 121.301 121.300 0.091 0.000 3.107 93 W HA 0.718 5.379 4.660 0.002 0.000 0.331 93 W C -1.050 175.467 176.519 -0.003 0.000 1.204 93 W CA -1.759 55.644 57.345 0.098 0.000 1.184 93 W CB 1.522 31.095 29.460 0.189 0.000 1.421 93 W HN 1.106 nan 8.180 nan 0.000 0.544 94 G N 1.665 110.660 108.800 0.326 0.000 2.524 94 G HA2 0.672 4.633 3.960 0.002 0.000 0.310 94 G HA3 0.672 4.633 3.960 0.002 0.000 0.310 94 G C -1.913 173.106 174.900 0.198 0.000 1.279 94 G CA -1.222 43.996 45.100 0.197 0.000 0.974 94 G HN 0.611 nan 8.290 nan 0.000 0.484 95 R N 0.306 120.904 120.500 0.163 0.000 2.604 95 R HA 0.580 4.921 4.340 0.002 0.000 0.281 95 R C -0.524 175.658 176.300 -0.196 0.000 1.020 95 R CA -0.510 55.517 56.100 -0.121 0.000 0.899 95 R CB 1.827 31.962 30.300 -0.274 0.000 1.205 95 R HN 0.721 nan 8.270 nan 0.000 0.450 96 S N 3.035 118.561 115.700 -0.291 0.000 2.525 96 S HA 0.607 5.078 4.470 0.002 0.000 0.290 96 S C -0.802 173.577 174.600 -0.370 0.000 1.152 96 S CA -0.620 57.472 58.200 -0.180 0.000 1.072 96 S CB 0.915 64.057 63.200 -0.097 0.000 1.027 96 S HN 0.368 nan 8.310 nan 0.000 0.500 97 F N 1.939 121.791 119.950 -0.163 0.000 2.434 97 F HA 0.464 4.992 4.527 0.002 0.000 0.355 97 F C -0.328 175.368 175.800 -0.174 0.000 1.115 97 F CA -0.945 56.931 58.000 -0.207 0.000 1.010 97 F CB 1.278 40.186 39.000 -0.153 0.000 1.234 97 F HN 0.397 nan 8.300 nan 0.000 0.439 98 L N 4.831 126.008 121.223 -0.078 0.000 2.283 98 L HA 0.450 4.791 4.340 0.002 0.000 0.281 98 L C -0.686 176.104 176.870 -0.133 0.000 1.033 98 L CA -0.523 54.290 54.840 -0.045 0.000 0.848 98 L CB 0.483 42.520 42.059 -0.037 0.000 1.226 98 L HN 0.407 nan 8.230 nan 0.000 0.429 99 F N 1.175 121.144 119.950 0.032 0.000 2.389 99 F HA 0.071 4.599 4.527 0.002 0.000 0.337 99 F C 1.761 177.518 175.800 -0.071 0.000 1.112 99 F CA -0.444 57.524 58.000 -0.053 0.000 1.192 99 F CB 0.834 39.847 39.000 0.022 0.000 1.185 99 F HN 0.555 nan 8.300 nan 0.000 0.552 100 E N -0.044 120.179 120.200 0.038 0.000 2.267 100 E HA -0.240 4.111 4.350 0.002 0.000 0.197 100 E C 0.381 177.070 176.600 0.148 0.000 0.998 100 E CA 1.628 58.068 56.400 0.067 0.000 0.830 100 E CB -0.446 29.285 29.700 0.051 0.000 0.751 100 E HN 0.687 nan 8.360 nan 0.000 0.491 101 D N -0.669 119.876 120.400 0.241 0.000 2.427 101 D HA 0.169 4.810 4.640 0.002 0.000 0.224 101 D C 1.156 177.531 176.300 0.124 0.000 1.157 101 D CA 0.156 54.277 54.000 0.201 0.000 0.828 101 D CB 0.513 41.471 40.800 0.263 0.000 0.974 101 D HN 0.325 nan 8.370 nan 0.000 0.498 102 G N -0.542 108.319 108.800 0.102 0.000 2.175 102 G HA2 -0.169 3.792 3.960 0.002 0.000 0.244 102 G HA3 -0.169 3.792 3.960 0.002 0.000 0.244 102 G C 0.559 175.451 174.900 -0.014 0.000 0.982 102 G CA -0.032 45.093 45.100 0.042 0.000 0.641 102 G HN 0.827 nan 8.290 nan 0.000 0.527 103 A N -0.317 122.469 122.820 -0.056 0.000 2.462 103 A HA 0.641 4.962 4.320 0.002 0.000 0.243 103 A C 0.272 177.811 177.584 -0.075 0.000 1.076 103 A CA 0.792 52.620 52.037 -0.348 0.000 0.773 103 A CB 0.946 19.261 19.000 -1.142 0.000 1.010 103 A HN 1.256 nan 8.150 nan 0.000 0.493 104 V N 1.836 121.655 119.914 -0.159 0.000 2.577 104 V HA 0.411 4.532 4.120 0.002 0.000 0.303 104 V C -0.381 175.730 176.094 0.028 0.000 1.042 104 V CA -0.549 61.768 62.300 0.028 0.000 0.872 104 V CB 1.310 33.130 31.823 -0.005 0.000 0.998 104 V HN 1.103 nan 8.190 nan 0.000 0.423 105 C N 5.419 124.819 119.300 0.166 0.000 2.614 105 C HA 0.741 5.202 4.460 0.002 0.000 0.320 105 C C -0.307 174.714 174.990 0.051 0.000 1.200 105 C CA -0.829 58.190 59.018 0.001 0.000 1.700 105 C CB 1.497 29.115 27.740 -0.205 0.000 2.275 105 C HN 0.718 nan 8.230 nan 0.000 0.492 106 I N 1.238 121.719 120.570 -0.149 0.000 2.582 106 I HA 0.468 4.639 4.170 0.002 0.000 0.292 106 I C -0.751 175.261 176.117 -0.175 0.000 1.066 106 I CA -0.059 61.211 61.300 -0.050 0.000 1.053 106 I CB 1.819 39.792 38.000 -0.044 0.000 1.241 106 I HN 0.663 nan 8.210 nan 0.000 0.421 107 C N 6.269 125.599 119.300 0.050 0.000 2.547 107 C HA 0.558 5.019 4.460 0.002 0.000 0.313 107 C C -0.836 174.135 174.990 -0.031 0.000 1.191 107 C CA -0.389 58.659 59.018 0.050 0.000 1.474 107 C CB 1.350 29.320 27.740 0.384 0.000 2.081 107 C HN 0.747 nan 8.230 nan 0.000 0.476 108 N N 3.256 121.856 118.700 -0.166 0.000 2.296 108 N HA 0.683 5.424 4.740 0.002 0.000 0.294 108 N C -1.422 173.799 175.510 -0.482 0.000 1.033 108 N CA -0.225 52.646 53.050 -0.299 0.000 0.839 108 N CB 2.273 40.670 38.487 -0.150 0.000 1.395 108 N HN 0.487 nan 8.380 nan 0.000 0.479 109 V N 0.997 120.415 119.914 -0.825 0.000 2.709 109 V HA 0.341 4.462 4.120 0.002 0.000 0.308 109 V C -0.524 175.264 176.094 -0.510 0.000 1.062 109 V CA -0.838 61.009 62.300 -0.756 0.000 0.901 109 V CB 2.530 33.611 31.823 -1.237 0.000 1.003 109 V HN 0.543 nan 8.190 nan 0.000 0.425 110 D N 3.647 123.880 120.400 -0.279 0.000 2.344 110 D HA 0.557 5.198 4.640 0.002 0.000 0.239 110 D C -1.075 175.113 176.300 -0.185 0.000 1.064 110 D CA -0.203 53.678 54.000 -0.198 0.000 0.829 110 D CB 1.663 42.394 40.800 -0.115 0.000 1.129 110 D HN 0.419 nan 8.370 nan 0.000 0.506 111 I N 2.474 122.894 120.570 -0.249 0.000 2.404 111 I HA 0.296 4.467 4.170 0.002 0.000 0.293 111 I C -0.080 175.961 176.117 -0.128 0.000 0.992 111 I CA -0.251 60.892 61.300 -0.261 0.000 1.149 111 I CB 2.181 39.964 38.000 -0.361 0.000 1.315 111 I HN 0.182 nan 8.210 nan 0.000 0.446 112 T N 4.878 119.379 114.554 -0.090 0.000 2.916 112 T HA 0.439 4.790 4.350 0.002 0.000 0.298 112 T C -0.506 174.216 174.700 0.037 0.000 1.031 112 T CA -0.561 61.532 62.100 -0.011 0.000 0.993 112 T CB 1.987 70.843 68.868 -0.021 0.000 1.045 112 T HN 0.102 nan 8.240 nan 0.000 0.454 113 V N 2.684 122.628 119.914 0.050 0.000 2.432 113 V HA 0.434 4.555 4.120 0.002 0.000 0.275 113 V C 0.639 176.788 176.094 0.092 0.000 1.043 113 V CA -0.521 61.824 62.300 0.075 0.000 0.925 113 V CB 1.537 33.395 31.823 0.058 0.000 0.985 113 V HN 0.980 nan 8.190 nan 0.000 0.466 114 S N 4.097 119.889 115.700 0.153 0.000 2.409 114 S HA 0.170 4.641 4.470 0.002 0.000 0.308 114 S C 1.089 175.745 174.600 0.093 0.000 1.080 114 S CA -0.342 57.936 58.200 0.130 0.000 1.081 114 S CB 0.798 64.139 63.200 0.235 0.000 1.009 114 S HN 0.779 nan 8.310 nan 0.000 0.502 115 V N 4.522 124.474 119.914 0.062 0.000 2.427 115 V HA -0.080 4.041 4.120 0.002 0.000 0.248 115 V C 2.200 178.323 176.094 0.048 0.000 1.051 115 V CA 1.332 63.663 62.300 0.053 0.000 1.048 115 V CB -0.867 30.981 31.823 0.042 0.000 0.666 115 V HN 0.788 nan 8.190 nan 0.000 0.456 116 K N 0.504 120.931 120.400 0.044 0.000 2.074 116 K HA -0.203 4.118 4.320 0.002 0.000 0.209 116 K C 2.074 178.704 176.600 0.050 0.000 1.048 116 K CA 2.372 58.683 56.287 0.040 0.000 0.926 116 K CB -0.207 32.312 32.500 0.031 0.000 0.713 116 K HN 0.676 nan 8.250 nan 0.000 0.444 117 E N -0.046 120.197 120.200 0.071 0.000 2.476 117 E HA -0.014 4.337 4.350 0.002 0.000 0.199 117 E C -0.210 176.426 176.600 0.061 0.000 1.021 117 E CA -0.257 56.188 56.400 0.075 0.000 0.907 117 E CB 0.197 29.968 29.700 0.119 0.000 0.974 117 E HN 0.199 nan 8.360 nan 0.000 0.489 118 N N 0.828 119.565 118.700 0.061 0.000 2.714 118 N HA -0.203 4.538 4.740 0.002 0.000 0.252 118 N C -1.772 173.766 175.510 0.047 0.000 1.014 118 N CA 0.559 53.642 53.050 0.056 0.000 0.735 118 N CB -1.409 37.106 38.487 0.048 0.000 0.924 118 N HN 0.266 nan 8.380 nan 0.000 0.540 119 C N 1.056 120.387 119.300 0.052 0.000 2.535 119 C HA 0.669 5.130 4.460 0.002 0.000 0.319 119 C C -0.187 174.797 174.990 -0.009 0.000 1.171 119 C CA -1.116 57.893 59.018 -0.014 0.000 1.394 119 C CB 0.659 28.345 27.740 -0.089 0.000 1.990 119 C HN 0.340 nan 8.230 nan 0.000 0.466 120 I N 6.080 126.622 120.570 -0.047 0.000 2.312 120 I HA 0.300 4.471 4.170 0.002 0.000 0.290 120 I C -0.808 175.153 176.117 -0.259 0.000 1.008 120 I CA -0.296 60.977 61.300 -0.044 0.000 1.226 120 I CB 0.670 38.731 38.000 0.102 0.000 1.371 120 I HN 0.594 nan 8.210 nan 0.000 0.468 121 Y N 4.656 124.821 120.300 -0.225 0.000 2.304 121 Y HA 0.329 4.880 4.550 0.002 0.000 0.328 121 Y C -0.056 175.609 175.900 -0.392 0.000 1.123 121 Y CA -0.072 57.900 58.100 -0.213 0.000 1.218 121 Y CB 0.787 39.175 38.460 -0.120 0.000 1.207 121 Y HN 0.453 nan 8.280 nan 0.000 0.495 122 H N 1.216 120.249 119.070 -0.063 0.000 2.744 122 H HA 0.399 4.956 4.556 0.001 0.000 0.339 122 H C -0.962 174.410 175.328 0.074 0.000 1.004 122 H CA -1.162 54.878 56.048 -0.014 0.000 1.257 122 H CB 1.560 31.309 29.762 -0.021 0.000 1.552 122 H HN 0.395 nan 8.280 nan 0.000 0.522 123 K N 2.337 122.822 120.400 0.142 0.000 2.394 123 K HA 0.587 4.908 4.320 0.002 0.000 0.260 123 K C -1.047 175.594 176.600 0.070 0.000 0.967 123 K CA -0.484 55.883 56.287 0.133 0.000 0.855 123 K CB 0.900 33.435 32.500 0.059 0.000 1.101 123 K HN 0.600 nan 8.250 nan 0.000 0.433 124 S N 4.149 119.921 115.700 0.121 0.000 2.532 124 S HA 0.575 5.046 4.470 0.002 0.000 0.301 124 S C -0.780 173.869 174.600 0.081 0.000 1.083 124 S CA -0.889 57.347 58.200 0.060 0.000 1.025 124 S CB 1.057 64.342 63.200 0.142 0.000 1.056 124 S HN 0.436 nan 8.310 nan 0.000 0.494 125 I N 2.620 123.213 120.570 0.037 0.000 2.418 125 I HA 0.441 4.612 4.170 0.002 0.000 0.287 125 I C -1.153 175.029 176.117 0.108 0.000 1.008 125 I CA -0.594 60.736 61.300 0.051 0.000 1.104 125 I CB 1.159 39.157 38.000 -0.003 0.000 1.264 125 I HN 0.682 nan 8.210 nan 0.000 0.438 126 F N 7.021 126.973 119.950 0.005 0.000 2.460 126 F HA 0.493 5.021 4.527 0.002 0.000 0.341 126 F C -0.519 175.310 175.800 0.048 0.000 1.130 126 F CA -0.362 57.681 58.000 0.071 0.000 0.962 126 F CB 1.053 40.165 39.000 0.186 0.000 1.171 126 F HN 0.378 nan 8.300 nan 0.000 0.436 127 N N 3.828 122.415 118.700 -0.188 0.000 2.295 127 N HA 0.633 5.374 4.740 0.002 0.000 0.293 127 N C -0.864 174.582 175.510 -0.106 0.000 1.040 127 N CA -0.595 52.434 53.050 -0.034 0.000 0.840 127 N CB 2.257 40.719 38.487 -0.041 0.000 1.468 127 N HN 0.821 nan 8.380 nan 0.000 0.478 128 G N 0.571 109.421 108.800 0.083 0.000 2.690 128 G HA2 0.737 4.698 3.960 0.002 0.000 0.293 128 G HA3 0.737 4.698 3.960 0.002 0.000 0.293 128 G C -0.997 173.959 174.900 0.094 0.000 1.399 128 G CA -0.561 44.599 45.100 0.100 0.000 0.890 128 G HN 0.451 nan 8.290 nan 0.000 0.485 129 M N -0.759 118.810 119.600 -0.052 0.000 2.773 129 M HA 0.704 5.185 4.480 0.002 0.000 0.270 129 M C -0.109 176.043 176.300 -0.246 0.000 1.238 129 M CA -0.939 54.322 55.300 -0.065 0.000 0.832 129 M CB 1.163 33.754 32.600 -0.014 0.000 1.672 129 M HN 0.387 nan 8.290 nan 0.000 0.480 130 N N -0.270 118.354 118.700 -0.127 0.000 2.776 130 N HA -0.143 4.598 4.740 0.002 0.000 0.249 130 N C -1.629 173.755 175.510 -0.209 0.000 1.111 130 N CA 0.552 53.523 53.050 -0.133 0.000 0.711 130 N CB -1.101 37.316 38.487 -0.115 0.000 1.065 130 N HN 0.714 nan 8.380 nan 0.000 0.556 131 F N 1.235 121.167 119.950 -0.030 0.000 2.472 131 F HA 0.268 4.796 4.527 0.002 0.000 0.364 131 F C -1.331 174.446 175.800 -0.037 0.000 1.090 131 F CA -1.523 56.441 58.000 -0.061 0.000 1.188 131 F CB 0.534 39.459 39.000 -0.124 0.000 1.105 131 F HN -0.092 nan 8.300 nan 0.000 0.536 132 P HA 0.009 nan 4.420 nan 0.000 0.267 132 P C 0.222 177.552 177.300 0.050 0.000 1.205 132 P CA 0.147 63.287 63.100 0.067 0.000 0.765 132 P CB 1.014 32.744 31.700 0.049 0.000 0.828 133 A N 3.662 126.502 122.820 0.034 0.000 1.948 133 A HA -0.216 4.105 4.320 0.002 0.000 0.220 133 A C 1.452 179.028 177.584 -0.013 0.000 1.177 133 A CA 1.847 53.892 52.037 0.013 0.000 0.636 133 A CB -0.832 18.175 19.000 0.012 0.000 0.815 133 A HN 0.506 nan 8.150 nan 0.000 0.449 134 D N -0.522 119.870 120.400 -0.013 0.000 2.339 134 D HA 0.172 4.813 4.640 0.002 0.000 0.217 134 D C 1.026 177.294 176.300 -0.053 0.000 1.050 134 D CA 0.670 54.652 54.000 -0.031 0.000 0.856 134 D CB -0.079 40.709 40.800 -0.020 0.000 0.922 134 D HN 0.405 nan 8.370 nan 0.000 0.518 135 G N 1.778 110.544 108.800 -0.057 0.000 2.616 135 G HA2 0.195 4.156 3.960 0.002 0.000 0.268 135 G HA3 0.195 4.156 3.960 0.002 0.000 0.268 135 G C -1.402 173.376 174.900 -0.202 0.000 1.213 135 G CA -0.846 44.185 45.100 -0.116 0.000 0.926 135 G HN -0.115 nan 8.290 nan 0.000 0.523 136 P HA -0.066 nan 4.420 nan 0.000 0.222 136 P C 1.784 178.866 177.300 -0.362 0.000 1.147 136 P CA 0.432 63.312 63.100 -0.367 0.000 0.790 136 P CB 0.195 31.591 31.700 -0.507 0.000 0.780 137 V N -0.102 119.574 119.914 -0.397 0.000 2.302 137 V HA -0.163 3.958 4.120 0.002 0.000 0.243 137 V C 2.624 178.541 176.094 -0.294 0.000 1.036 137 V CA 1.618 63.676 62.300 -0.403 0.000 1.020 137 V CB -1.020 30.399 31.823 -0.673 0.000 0.657 137 V HN 0.008 nan 8.190 nan 0.000 0.453 138 M N -0.345 119.129 119.600 -0.209 0.000 2.229 138 M HA -0.033 4.448 4.480 0.002 0.000 0.264 138 M C 1.726 177.949 176.300 -0.129 0.000 1.063 138 M CA 1.334 56.561 55.300 -0.123 0.000 1.114 138 M CB -0.998 31.573 32.600 -0.049 0.000 1.387 138 M HN 0.200 nan 8.290 nan 0.000 0.420 139 K N 0.825 121.138 120.400 -0.144 0.000 2.458 139 K HA 0.089 4.410 4.320 0.002 0.000 0.194 139 K C 0.073 176.578 176.600 -0.158 0.000 1.024 139 K CA 0.002 56.208 56.287 -0.135 0.000 1.108 139 K CB -0.212 32.215 32.500 -0.121 0.000 0.846 139 K HN 0.362 nan 8.250 nan 0.000 0.518 140 K N 0.609 120.894 120.400 -0.192 0.000 3.278 140 K HA -0.167 4.154 4.320 0.002 0.000 0.270 140 K C 0.229 176.715 176.600 -0.191 0.000 0.955 140 K CA 0.397 56.557 56.287 -0.211 0.000 0.723 140 K CB -0.704 31.670 32.500 -0.211 0.000 1.382 140 K HN 0.057 nan 8.250 nan 0.000 0.461 141 M N 0.103 119.585 119.600 -0.196 0.000 2.475 141 M HA 0.008 4.489 4.480 0.002 0.000 0.261 141 M C 0.714 176.909 176.300 -0.176 0.000 1.177 141 M CA 0.479 55.677 55.300 -0.170 0.000 0.979 141 M CB -0.128 32.378 32.600 -0.157 0.000 1.482 141 M HN 0.313 nan 8.290 nan 0.000 0.484 142 T N -2.205 112.227 114.554 -0.204 0.000 2.929 142 T HA 0.563 4.914 4.350 0.002 0.000 0.284 142 T C 1.083 175.671 174.700 -0.187 0.000 1.014 142 T CA -0.119 61.857 62.100 -0.206 0.000 1.051 142 T CB 2.132 70.844 68.868 -0.260 0.000 1.028 142 T HN 0.323 nan 8.240 nan 0.000 0.485 143 T N -1.103 113.352 114.554 -0.165 0.000 3.098 143 T HA 0.362 4.713 4.350 0.002 0.000 0.246 143 T C 0.398 175.027 174.700 -0.118 0.000 0.983 143 T CA -0.198 61.826 62.100 -0.128 0.000 1.094 143 T CB 0.090 68.909 68.868 -0.081 0.000 1.035 143 T HN 0.601 nan 8.240 nan 0.000 0.456 144 N N -0.687 117.938 118.700 -0.125 0.000 2.935 144 N HA 0.259 5.000 4.740 0.002 0.000 0.248 144 N C -2.091 173.380 175.510 -0.066 0.000 1.276 144 N CA -0.589 52.429 53.050 -0.054 0.000 0.906 144 N CB 1.301 39.814 38.487 0.043 0.000 1.564 144 N HN 0.295 nan 8.380 nan 0.000 0.500 145 W N 1.264 122.618 121.300 0.091 0.000 2.190 145 W HA 0.237 4.898 4.660 0.002 0.000 0.330 145 W C 1.329 177.900 176.519 0.087 0.000 1.299 145 W CA -0.011 57.396 57.345 0.104 0.000 1.215 145 W CB 0.377 29.899 29.460 0.103 0.000 1.147 145 W HN 0.381 nan 8.180 nan 0.000 0.563 146 E N 1.837 122.244 120.200 0.346 0.000 2.390 146 E HA 0.369 4.720 4.350 0.002 0.000 0.261 146 E C 0.146 176.870 176.600 0.208 0.000 1.076 146 E CA -0.436 56.098 56.400 0.223 0.000 0.905 146 E CB 0.677 30.492 29.700 0.192 0.000 0.984 146 E HN 0.513 nan 8.360 nan 0.000 0.427 147 A N 2.425 125.329 122.820 0.139 0.000 2.507 147 A HA 0.304 4.626 4.320 0.002 0.000 0.235 147 A C -0.127 177.516 177.584 0.099 0.000 1.070 147 A CA 0.475 52.582 52.037 0.117 0.000 0.768 147 A CB 0.196 19.244 19.000 0.079 0.000 1.011 147 A HN 0.628 nan 8.150 nan 0.000 0.502 148 S N -0.711 115.051 115.700 0.102 0.000 2.685 148 S HA 0.608 5.080 4.470 0.002 0.000 0.282 148 S C -0.896 173.755 174.600 0.085 0.000 1.159 148 S CA -0.403 57.847 58.200 0.083 0.000 0.833 148 S CB 1.286 64.516 63.200 0.050 0.000 1.151 148 S HN 1.627 nan 8.310 nan 0.000 0.485 149 C N 1.430 120.766 119.300 0.060 0.000 2.383 149 C HA 0.659 5.120 4.460 0.002 0.000 0.330 149 C C -0.326 174.750 174.990 0.143 0.000 1.168 149 C CA -0.194 58.855 59.018 0.052 0.000 1.374 149 C CB -0.315 27.360 27.740 -0.108 0.000 2.014 149 C HN 1.015 nan 8.230 nan 0.000 0.439 150 E N 4.168 124.508 120.200 0.233 0.000 2.249 150 E HA 0.323 4.674 4.350 0.002 0.000 0.280 150 E C -0.586 176.203 176.600 0.314 0.000 1.016 150 E CA -0.364 56.181 56.400 0.241 0.000 0.830 150 E CB 0.804 30.688 29.700 0.305 0.000 1.081 150 E HN 0.698 nan 8.360 nan 0.000 0.395 151 K N 5.000 125.545 120.400 0.241 0.000 2.227 151 K HA 0.253 4.574 4.320 0.002 0.000 0.280 151 K C -0.766 175.851 176.600 0.028 0.000 1.041 151 K CA -0.552 55.819 56.287 0.141 0.000 0.905 151 K CB 0.597 33.119 32.500 0.036 0.000 1.068 151 K HN 0.435 nan 8.250 nan 0.000 0.470 152 I N 6.653 127.171 120.570 -0.086 0.000 2.378 152 I HA 0.319 4.490 4.170 0.002 0.000 0.291 152 I C -0.113 175.928 176.117 -0.126 0.000 0.992 152 I CA -0.611 60.597 61.300 -0.153 0.000 1.154 152 I CB 1.167 38.912 38.000 -0.424 0.000 1.315 152 I HN 0.771 nan 8.210 nan 0.000 0.448 153 M N 7.684 127.257 119.600 -0.044 0.000 2.457 153 M HA 0.661 5.142 4.480 0.002 0.000 0.300 153 M C -3.100 173.189 176.300 -0.018 0.000 1.141 153 M CA -1.746 53.554 55.300 -0.001 0.000 0.901 153 M CB 2.817 35.398 32.600 -0.031 0.000 1.687 153 M HN 0.075 nan 8.290 nan 0.000 0.449 154 P HA 0.336 nan 4.420 nan 0.000 0.282 154 P C -0.836 176.454 177.300 -0.017 0.000 1.249 154 P CA -0.397 62.685 63.100 -0.029 0.000 0.806 154 P CB 1.536 33.243 31.700 0.011 0.000 0.984 155 V N 4.870 124.769 119.914 -0.025 0.000 2.266 155 V HA 0.163 4.284 4.120 0.002 0.000 0.271 155 V C -1.548 174.550 176.094 0.006 0.000 1.032 155 V CA -1.407 60.888 62.300 -0.007 0.000 0.806 155 V CB 0.954 32.773 31.823 -0.006 0.000 1.052 155 V HN 0.456 nan 8.190 nan 0.000 0.449 156 P HA -0.069 nan 4.420 nan 0.000 0.217 156 P C 1.309 178.622 177.300 0.022 0.000 1.151 156 P CA 1.076 64.188 63.100 0.020 0.000 0.828 156 P CB 0.216 31.928 31.700 0.021 0.000 0.788 157 K N -0.500 119.911 120.400 0.018 0.000 2.515 157 K HA -0.060 4.261 4.320 0.002 0.000 0.196 157 K C 1.564 178.178 176.600 0.023 0.000 1.038 157 K CA 0.868 57.166 56.287 0.018 0.000 0.967 157 K CB -0.108 32.399 32.500 0.013 0.000 0.780 157 K HN 0.364 nan 8.250 nan 0.000 0.483 158 Q N -1.081 118.736 119.800 0.028 0.000 2.179 158 Q HA 0.105 4.446 4.340 0.002 0.000 0.244 158 Q C 0.474 176.509 176.000 0.058 0.000 0.808 158 Q CA 0.239 56.064 55.803 0.037 0.000 0.955 158 Q CB 1.519 30.276 28.738 0.031 0.000 1.141 158 Q HN 0.389 nan 8.270 nan 0.000 0.485 159 G N 2.732 111.571 108.800 0.064 0.000 2.221 159 G HA2 -0.259 3.702 3.960 0.002 0.000 0.265 159 G HA3 -0.259 3.702 3.960 0.002 0.000 0.265 159 G C 0.117 175.123 174.900 0.178 0.000 1.041 159 G CA 0.915 46.085 45.100 0.116 0.000 0.807 159 G HN 0.465 nan 8.290 nan 0.000 0.502 160 I N -3.923 116.688 120.570 0.068 0.000 3.042 160 I HA 0.897 5.068 4.170 0.002 0.000 0.310 160 I C -0.701 175.308 176.117 -0.179 0.000 1.117 160 I CA -1.894 59.410 61.300 0.008 0.000 1.003 160 I CB 1.801 39.844 38.000 0.072 0.000 1.228 160 I HN -0.130 nan 8.210 nan 0.000 0.443 161 L N 2.732 123.802 121.223 -0.254 0.000 2.334 161 L HA 0.595 4.936 4.340 0.002 0.000 0.273 161 L C -0.276 176.642 176.870 0.081 0.000 1.013 161 L CA -0.575 54.167 54.840 -0.163 0.000 0.816 161 L CB 1.756 43.608 42.059 -0.345 0.000 1.278 161 L HN 0.603 nan 8.230 nan 0.000 0.431 162 K N 1.187 121.627 120.400 0.066 0.000 2.207 162 K HA 0.783 5.104 4.320 0.002 0.000 0.255 162 K C -0.244 176.445 176.600 0.148 0.000 0.941 162 K CA -0.727 55.606 56.287 0.076 0.000 0.825 162 K CB 2.148 34.648 32.500 -0.000 0.000 1.119 162 K HN 0.745 nan 8.250 nan 0.000 0.430 163 G N 0.746 109.641 108.800 0.157 0.000 2.448 163 G HA2 0.371 4.332 3.960 0.002 0.000 0.324 163 G HA3 0.371 4.332 3.960 0.002 0.000 0.324 163 G C -1.448 173.479 174.900 0.044 0.000 1.203 163 G CA -0.220 44.990 45.100 0.184 0.000 0.954 163 G HN 0.527 nan 8.290 nan 0.000 0.480 164 D N 0.089 120.514 120.400 0.041 0.000 2.602 164 D HA 0.434 5.075 4.640 0.002 0.000 0.245 164 D C -1.422 174.884 176.300 0.009 0.000 1.325 164 D CA -0.418 53.581 54.000 -0.001 0.000 0.952 164 D CB 1.814 42.601 40.800 -0.022 0.000 1.317 164 D HN 0.371 nan 8.370 nan 0.000 0.577 165 V N 3.004 122.894 119.914 -0.041 0.000 2.668 165 V HA 0.563 4.684 4.120 0.002 0.000 0.304 165 V C -1.081 174.876 176.094 -0.227 0.000 1.071 165 V CA -0.551 61.684 62.300 -0.108 0.000 0.894 165 V CB 2.015 33.762 31.823 -0.127 0.000 1.008 165 V HN 0.574 nan 8.190 nan 0.000 0.425 166 S N 8.313 123.909 115.700 -0.174 0.000 2.430 166 S HA 0.632 5.104 4.470 0.002 0.000 0.289 166 S C -0.322 174.101 174.600 -0.295 0.000 1.143 166 S CA -0.620 57.441 58.200 -0.232 0.000 1.067 166 S CB 0.214 63.345 63.200 -0.114 0.000 0.964 166 S HN 0.663 nan 8.310 nan 0.000 0.485 167 M N 4.381 123.688 119.600 -0.489 0.000 2.578 167 M HA 0.435 4.916 4.480 0.002 0.000 0.321 167 M C -1.536 174.605 176.300 -0.266 0.000 1.182 167 M CA -0.420 54.661 55.300 -0.365 0.000 0.965 167 M CB 1.590 33.694 32.600 -0.827 0.000 1.694 167 M HN 0.658 nan 8.290 nan 0.000 0.461 168 Y N 1.728 122.186 120.300 0.264 0.000 2.329 168 Y HA 0.440 4.991 4.550 0.002 0.000 0.328 168 Y C -0.625 175.404 175.900 0.215 0.000 0.992 168 Y CA -0.894 57.332 58.100 0.209 0.000 1.151 168 Y CB 1.578 40.103 38.460 0.108 0.000 1.150 168 Y HN 0.457 nan 8.280 nan 0.000 0.450 169 L N 5.054 126.326 121.223 0.081 0.000 2.265 169 L HA 0.479 4.820 4.340 0.002 0.000 0.288 169 L C -0.840 176.007 176.870 -0.039 0.000 1.058 169 L CA -0.458 54.186 54.840 -0.326 0.000 0.809 169 L CB 0.340 42.001 42.059 -0.664 0.000 1.179 169 L HN 0.567 nan 8.230 nan 0.000 0.429 170 L N 5.782 126.969 121.223 -0.059 0.000 2.371 170 L HA 0.351 4.692 4.340 0.002 0.000 0.272 170 L C -0.151 176.685 176.870 -0.056 0.000 1.124 170 L CA -0.375 54.459 54.840 -0.010 0.000 0.816 170 L CB 0.898 42.956 42.059 -0.001 0.000 1.129 170 L HN 0.526 nan 8.230 nan 0.000 0.448 171 L N 2.329 123.532 121.223 -0.034 0.000 2.334 171 L HA 0.348 4.689 4.340 0.002 0.000 0.270 171 L C 1.167 178.000 176.870 -0.062 0.000 1.018 171 L CA -0.811 53.990 54.840 -0.065 0.000 0.811 171 L CB 1.791 43.820 42.059 -0.050 0.000 1.271 171 L HN 0.602 nan 8.230 nan 0.000 0.443 172 K N 0.653 121.007 120.400 -0.078 0.000 2.063 172 K HA -0.195 4.126 4.320 0.002 0.000 0.208 172 K C 1.215 177.786 176.600 -0.048 0.000 1.048 172 K CA 1.953 58.200 56.287 -0.066 0.000 0.928 172 K CB -0.123 32.331 32.500 -0.076 0.000 0.713 172 K HN 0.735 nan 8.250 nan 0.000 0.442 173 D N -0.772 119.601 120.400 -0.046 0.000 2.378 173 D HA -0.053 4.588 4.640 0.002 0.000 0.227 173 D C 1.075 177.361 176.300 -0.023 0.000 1.012 173 D CA 1.080 55.061 54.000 -0.033 0.000 0.905 173 D CB 0.032 40.813 40.800 -0.031 0.000 0.895 173 D HN 0.364 nan 8.370 nan 0.000 0.532 174 G N -1.209 107.577 108.800 -0.022 0.000 2.176 174 G HA2 -0.146 3.816 3.960 0.002 0.000 0.232 174 G HA3 -0.146 3.816 3.960 0.002 0.000 0.232 174 G C 0.624 175.521 174.900 -0.004 0.000 0.986 174 G CA 0.087 45.179 45.100 -0.014 0.000 0.643 174 G HN 0.801 nan 8.290 nan 0.000 0.522 175 G N -0.277 108.525 108.800 0.002 0.000 2.588 175 G HA2 0.693 4.654 3.960 0.002 0.000 0.281 175 G HA3 0.693 4.654 3.960 0.002 0.000 0.281 175 G C 0.171 175.104 174.900 0.055 0.000 1.236 175 G CA -0.135 44.980 45.100 0.026 0.000 0.969 175 G HN 0.997 nan 8.290 nan 0.000 0.504 176 R N -1.720 118.844 120.500 0.107 0.000 2.750 176 R HA 0.598 4.939 4.340 0.002 0.000 0.281 176 R C -1.950 174.535 176.300 0.309 0.000 0.972 176 R CA -1.006 55.212 56.100 0.197 0.000 0.912 176 R CB 1.933 32.353 30.300 0.200 0.000 1.187 176 R HN 0.461 nan 8.270 nan 0.000 0.464 177 Y N 1.715 122.114 120.300 0.166 0.000 2.329 177 Y HA 0.389 4.940 4.550 0.002 0.000 0.328 177 Y C -0.938 175.058 175.900 0.159 0.000 0.992 177 Y CA -1.304 56.884 58.100 0.147 0.000 1.151 177 Y CB 1.507 40.017 38.460 0.083 0.000 1.150 177 Y HN 0.743 nan 8.280 nan 0.000 0.450 178 R N 5.225 125.619 120.500 -0.176 0.000 2.404 178 R HA 0.696 5.037 4.340 0.002 0.000 0.291 178 R C -1.545 174.519 176.300 -0.392 0.000 1.025 178 R CA -0.298 55.562 56.100 -0.399 0.000 0.991 178 R CB 0.828 30.904 30.300 -0.374 0.000 1.053 178 R HN 0.826 nan 8.270 nan 0.000 0.479 179 C N 4.010 123.100 119.300 -0.350 0.000 2.481 179 C HA 0.324 4.785 4.460 0.002 0.000 0.324 179 C C -0.946 173.864 174.990 -0.299 0.000 1.170 179 C CA -0.631 58.166 59.018 -0.368 0.000 1.361 179 C CB 1.583 29.123 27.740 -0.333 0.000 1.977 179 C HN 0.916 nan 8.230 nan 0.000 0.459 180 Q N 4.192 123.861 119.800 -0.217 0.000 2.322 180 Q HA 0.546 4.887 4.340 0.002 0.000 0.256 180 Q C -1.460 174.536 176.000 -0.007 0.000 0.960 180 Q CA 0.079 55.794 55.803 -0.147 0.000 0.934 180 Q CB 0.292 28.958 28.738 -0.120 0.000 1.200 180 Q HN 0.582 nan 8.270 nan 0.000 0.435 181 F N 2.964 122.714 119.950 -0.333 0.000 2.410 181 F HA 0.412 4.939 4.527 0.002 0.000 0.349 181 F C -0.008 175.596 175.800 -0.327 0.000 1.117 181 F CA -0.961 56.773 58.000 -0.442 0.000 1.104 181 F CB 1.198 39.906 39.000 -0.486 0.000 1.122 181 F HN 0.492 nan 8.300 nan 0.000 0.483 182 D N 2.371 122.672 120.400 -0.166 0.000 2.593 182 D HA 0.346 4.987 4.640 0.002 0.000 0.251 182 D C -0.729 175.440 176.300 -0.218 0.000 1.140 182 D CA -0.171 53.742 54.000 -0.146 0.000 0.855 182 D CB 2.425 43.158 40.800 -0.112 0.000 1.267 182 D HN 0.351 nan 8.370 nan 0.000 0.532 183 T N 0.692 115.111 114.554 -0.225 0.000 2.863 183 T HA 0.432 4.783 4.350 0.002 0.000 0.285 183 T C -0.088 174.405 174.700 -0.345 0.000 1.009 183 T CA -0.623 61.254 62.100 -0.373 0.000 0.989 183 T CB 2.205 70.680 68.868 -0.654 0.000 1.004 183 T HN -0.005 nan 8.240 nan 0.000 0.455 184 V N 3.182 122.920 119.914 -0.294 0.000 2.384 184 V HA 0.436 4.557 4.120 0.002 0.000 0.287 184 V C -1.313 174.706 176.094 -0.125 0.000 1.020 184 V CA -0.903 61.302 62.300 -0.158 0.000 0.850 184 V CB 0.669 32.477 31.823 -0.026 0.000 0.987 184 V HN 0.827 nan 8.190 nan 0.000 0.436 185 Y N 3.386 123.815 120.300 0.215 0.000 2.331 185 Y HA 0.602 5.154 4.550 0.003 0.000 0.338 185 Y C 0.251 176.347 175.900 0.327 0.000 0.992 185 Y CA -0.629 57.702 58.100 0.385 0.000 1.121 185 Y CB 1.638 40.338 38.460 0.401 0.000 1.184 185 Y HN 0.487 nan 8.280 nan 0.000 0.469 186 K N 2.797 123.568 120.400 0.618 0.000 2.604 186 K HA 0.724 5.045 4.320 0.002 0.000 0.247 186 K C -0.729 176.154 176.600 0.473 0.000 0.956 186 K CA -0.588 55.982 56.287 0.471 0.000 0.896 186 K CB 0.809 33.481 32.500 0.287 0.000 1.131 186 K HN 0.838 nan 8.250 nan 0.000 0.440 187 A N 3.499 126.548 122.820 0.382 0.000 2.555 187 A HA 0.013 4.334 4.320 0.002 0.000 0.233 187 A C 0.604 178.256 177.584 0.113 0.000 1.060 187 A CA 0.347 52.440 52.037 0.092 0.000 0.759 187 A CB 0.280 19.080 19.000 -0.333 0.000 0.995 187 A HN 0.954 nan 8.150 nan 0.000 0.506 188 K N 0.548 121.004 120.400 0.093 0.000 2.217 188 K HA -0.002 4.319 4.320 0.002 0.000 0.202 188 K C 0.186 176.800 176.600 0.024 0.000 1.051 188 K CA 1.210 57.534 56.287 0.062 0.000 0.952 188 K CB -0.002 32.529 32.500 0.052 0.000 0.736 188 K HN 0.622 nan 8.250 nan 0.000 0.453 189 S N 0.406 116.100 115.700 -0.010 0.000 2.532 189 S HA 0.277 4.748 4.470 0.002 0.000 0.301 189 S C -0.355 174.220 174.600 -0.042 0.000 1.083 189 S CA -0.955 57.232 58.200 -0.022 0.000 1.025 189 S CB 2.487 65.668 63.200 -0.032 0.000 1.056 189 S HN -0.170 nan 8.310 nan 0.000 0.494 190 V N 4.622 124.522 119.914 -0.022 0.000 2.493 190 V HA 0.112 4.233 4.120 0.002 0.000 0.292 190 V C -1.644 174.420 176.094 -0.050 0.000 1.016 190 V CA -0.969 61.321 62.300 -0.017 0.000 1.097 190 V CB -0.642 31.181 31.823 0.001 0.000 0.947 190 V HN 0.702 nan 8.190 nan 0.000 0.479 191 P HA 0.145 nan 4.420 nan 0.000 0.268 191 P C 0.736 178.004 177.300 -0.054 0.000 1.205 191 P CA -0.154 62.878 63.100 -0.114 0.000 0.771 191 P CB 0.885 32.515 31.700 -0.117 0.000 0.858 192 S N 1.806 117.470 115.700 -0.060 0.000 2.395 192 S HA -0.007 4.464 4.470 0.002 0.000 0.225 192 S C 0.651 175.236 174.600 -0.024 0.000 1.027 192 S CA 0.722 58.903 58.200 -0.032 0.000 0.965 192 S CB -0.151 63.034 63.200 -0.025 0.000 0.812 192 S HN 0.452 nan 8.310 nan 0.000 0.482 193 K N 0.488 120.866 120.400 -0.036 0.000 2.318 193 K HA 0.562 4.883 4.320 0.002 0.000 0.249 193 K C -1.081 175.519 176.600 -0.000 0.000 0.942 193 K CA -0.571 55.703 56.287 -0.022 0.000 0.808 193 K CB 1.525 34.003 32.500 -0.036 0.000 1.189 193 K HN 0.075 nan 8.250 nan 0.000 0.428 194 M N 2.822 122.434 119.600 0.020 0.000 2.465 194 M HA 0.401 4.882 4.480 0.002 0.000 0.316 194 M C -2.442 173.872 176.300 0.022 0.000 1.121 194 M CA -2.408 52.922 55.300 0.051 0.000 0.934 194 M CB 1.412 34.042 32.600 0.050 0.000 1.692 194 M HN 0.438 nan 8.290 nan 0.000 0.444 195 P HA 0.255 nan 4.420 nan 0.000 0.276 195 P C -0.597 176.742 177.300 0.065 0.000 1.244 195 P CA -0.265 62.854 63.100 0.031 0.000 0.801 195 P CB 0.910 32.665 31.700 0.091 0.000 1.006 196 E N 0.652 120.880 120.200 0.046 0.000 2.376 196 E HA 0.073 4.424 4.350 0.002 0.000 0.254 196 E C 0.155 176.849 176.600 0.157 0.000 1.213 196 E CA -0.385 56.046 56.400 0.051 0.000 0.945 196 E CB 0.454 30.110 29.700 -0.072 0.000 1.057 196 E HN 0.571 nan 8.360 nan 0.000 0.479 197 W N 2.520 123.838 121.300 0.030 0.000 2.193 197 W HA 0.105 4.767 4.660 0.003 0.000 0.338 197 W C -0.341 176.163 176.519 -0.025 0.000 1.310 197 W CA -0.076 57.234 57.345 -0.059 0.000 1.243 197 W CB -0.001 29.375 29.460 -0.139 0.000 1.165 197 W HN 0.619 nan 8.180 nan 0.000 0.566 198 H N 0.879 119.950 119.070 0.002 0.000 2.928 198 H HA 0.571 5.129 4.556 0.002 0.000 0.285 198 H C -1.937 173.325 175.328 -0.111 0.000 1.438 198 H CA -1.322 54.572 56.048 -0.258 0.000 1.176 198 H CB 0.789 30.468 29.762 -0.138 0.000 1.864 198 H HN 0.437 nan 8.280 nan 0.000 0.567 199 F N -0.015 120.084 119.950 0.249 0.000 2.507 199 F HA 0.597 5.125 4.527 0.001 0.000 0.327 199 F C 0.196 176.072 175.800 0.126 0.000 1.068 199 F CA -0.929 57.181 58.000 0.185 0.000 0.965 199 F CB 2.055 41.185 39.000 0.217 0.000 1.192 199 F HN 0.201 nan 8.300 nan 0.000 0.476 200 I N 2.049 122.761 120.570 0.238 0.000 2.418 200 I HA 0.251 4.422 4.170 0.002 0.000 0.287 200 I C -0.788 175.244 176.117 -0.142 0.000 1.008 200 I CA -0.680 60.599 61.300 -0.035 0.000 1.104 200 I CB 1.820 39.701 38.000 -0.199 0.000 1.264 200 I HN 0.495 nan 8.210 nan 0.000 0.438 201 Q N 5.452 125.195 119.800 -0.095 0.000 2.243 201 Q HA 0.425 4.766 4.340 0.002 0.000 0.252 201 Q C -1.024 174.806 176.000 -0.283 0.000 0.909 201 Q CA -0.460 55.292 55.803 -0.085 0.000 0.922 201 Q CB 1.603 30.395 28.738 0.090 0.000 1.215 201 Q HN 0.530 nan 8.270 nan 0.000 0.427 202 H N 1.446 120.525 119.070 0.017 0.000 2.690 202 H HA 0.440 4.998 4.556 0.002 0.000 0.368 202 H C -0.893 174.455 175.328 0.034 0.000 1.150 202 H CA -0.723 55.334 56.048 0.015 0.000 1.174 202 H CB 2.220 31.991 29.762 0.014 0.000 1.684 202 H HN 0.395 nan 8.280 nan 0.000 0.538 203 K N 2.615 123.131 120.400 0.193 0.000 2.578 203 K HA 0.302 4.623 4.320 0.002 0.000 0.250 203 K C -1.805 174.910 176.600 0.192 0.000 0.955 203 K CA -0.766 55.626 56.287 0.175 0.000 0.825 203 K CB 1.510 34.100 32.500 0.150 0.000 1.151 203 K HN 0.294 nan 8.250 nan 0.000 0.432 204 L N 5.953 127.290 121.223 0.190 0.000 2.333 204 L HA 0.577 4.918 4.340 0.002 0.000 0.280 204 L C -1.946 175.047 176.870 0.206 0.000 1.004 204 L CA -0.451 54.503 54.840 0.191 0.000 0.820 204 L CB 1.376 43.539 42.059 0.173 0.000 1.247 204 L HN 0.679 nan 8.230 nan 0.000 0.416 205 L N 4.779 126.106 121.223 0.173 0.000 2.401 205 L HA 0.650 4.991 4.340 0.002 0.000 0.266 205 L C -0.494 176.464 176.870 0.147 0.000 0.991 205 L CA -0.753 54.178 54.840 0.151 0.000 0.818 205 L CB 2.212 44.340 42.059 0.115 0.000 1.321 205 L HN 0.630 nan 8.230 nan 0.000 0.413 206 R N 1.871 122.447 120.500 0.127 0.000 2.514 206 R HA 0.514 4.855 4.340 0.002 0.000 0.301 206 R C -1.154 175.198 176.300 0.086 0.000 0.962 206 R CA -0.485 55.690 56.100 0.126 0.000 0.882 206 R CB 1.529 31.858 30.300 0.048 0.000 1.143 206 R HN 0.629 nan 8.270 nan 0.000 0.452 207 E N 2.498 122.770 120.200 0.120 0.000 2.218 207 E HA 0.087 4.438 4.350 0.002 0.000 0.263 207 E C -1.468 175.203 176.600 0.118 0.000 0.879 207 E CA -0.825 55.625 56.400 0.083 0.000 0.762 207 E CB 2.009 31.750 29.700 0.068 0.000 1.166 207 E HN 0.538 nan 8.360 nan 0.000 0.415 208 D N 1.524 121.965 120.400 0.068 0.000 2.399 208 D HA 0.027 4.668 4.640 0.002 0.000 0.241 208 D C 0.177 176.529 176.300 0.088 0.000 1.133 208 D CA 0.346 54.399 54.000 0.089 0.000 0.890 208 D CB 0.649 41.453 40.800 0.007 0.000 1.201 208 D HN 0.265 nan 8.370 nan 0.000 0.432 209 R N 1.849 122.415 120.500 0.110 0.000 2.563 209 R HA 0.173 4.514 4.340 0.002 0.000 0.443 209 R C -0.356 175.974 176.300 0.050 0.000 0.956 209 R CA -0.409 55.729 56.100 0.063 0.000 1.141 209 R CB 0.098 30.428 30.300 0.049 0.000 1.553 209 R HN 0.282 nan 8.270 nan 0.000 0.577 210 S N 2.165 117.899 115.700 0.057 0.000 2.579 210 S HA 0.164 4.635 4.470 0.002 0.000 0.275 210 S C 0.271 174.880 174.600 0.015 0.000 1.345 210 S CA 0.086 58.310 58.200 0.040 0.000 1.031 210 S CB 0.862 64.082 63.200 0.032 0.000 0.892 210 S HN 0.364 nan 8.310 nan 0.000 0.529 211 D N -0.218 120.187 120.400 0.008 0.000 2.895 211 D HA 0.525 5.166 4.640 0.002 0.000 0.320 211 D C 0.647 176.945 176.300 -0.002 0.000 1.249 211 D CA -0.384 53.617 54.000 0.001 0.000 0.997 211 D CB 0.122 40.923 40.800 0.001 0.000 1.430 211 D HN 0.361 nan 8.370 nan 0.000 0.558 212 A N -0.313 122.505 122.820 -0.003 0.000 1.972 212 A HA -0.147 4.175 4.320 0.002 0.000 0.219 212 A C 1.913 179.495 177.584 -0.002 0.000 1.169 212 A CA 1.614 53.648 52.037 -0.004 0.000 0.635 212 A CB -0.660 18.338 19.000 -0.004 0.000 0.810 212 A HN 0.459 nan 8.150 nan 0.000 0.446 213 K N -1.176 119.223 120.400 -0.001 0.000 2.044 213 K HA 0.026 4.347 4.320 0.002 0.000 0.204 213 K C -0.178 176.423 176.600 0.001 0.000 1.049 213 K CA 0.758 57.045 56.287 0.000 0.000 0.945 213 K CB 0.023 32.523 32.500 -0.000 0.000 0.724 213 K HN 0.448 nan 8.250 nan 0.000 0.440 214 N N 0.145 118.846 118.700 0.002 0.000 2.329 214 N HA 0.034 4.775 4.740 0.002 0.000 0.282 214 N C -1.557 173.962 175.510 0.015 0.000 1.198 214 N CA -0.456 52.596 53.050 0.004 0.000 0.790 214 N CB 2.101 40.584 38.487 -0.006 0.000 1.579 214 N HN 0.028 nan 8.380 nan 0.000 0.475 215 Q N 1.767 121.584 119.800 0.028 0.000 2.293 215 Q HA 0.197 4.538 4.340 0.002 0.000 0.263 215 Q C -0.905 175.161 176.000 0.109 0.000 1.002 215 Q CA 0.106 55.955 55.803 0.078 0.000 0.910 215 Q CB 0.429 29.214 28.738 0.079 0.000 1.185 215 Q HN 0.511 nan 8.270 nan 0.000 0.401 216 K N 2.740 123.237 120.400 0.161 0.000 2.556 216 K HA 0.645 4.966 4.320 0.002 0.000 0.274 216 K C -1.593 175.157 176.600 0.251 0.000 0.966 216 K CA -0.974 55.349 56.287 0.061 0.000 0.865 216 K CB 1.356 33.814 32.500 -0.070 0.000 1.444 216 K HN 0.658 nan 8.250 nan 0.000 0.433 217 W N -0.104 121.159 121.300 -0.062 0.000 3.005 217 W HA 0.406 5.066 4.660 0.001 0.000 0.343 217 W C -1.934 174.553 176.519 -0.053 0.000 1.243 217 W CA -0.842 56.468 57.345 -0.057 0.000 1.186 217 W CB 1.090 30.511 29.460 -0.065 0.000 1.453 217 W HN 0.739 nan 8.180 nan 0.000 0.575 218 Q N 1.885 121.786 119.800 0.168 0.000 2.337 218 Q HA 0.684 5.025 4.340 0.002 0.000 0.266 218 Q C -1.668 174.430 176.000 0.164 0.000 1.023 218 Q CA -0.756 55.079 55.803 0.053 0.000 0.829 218 Q CB 1.923 30.687 28.738 0.044 0.000 1.306 218 Q HN 0.748 nan 8.270 nan 0.000 0.449 219 L N 1.853 123.124 121.223 0.080 0.000 2.342 219 L HA 0.642 4.983 4.340 0.002 0.000 0.271 219 L C -0.330 176.571 176.870 0.052 0.000 1.008 219 L CA -0.719 54.190 54.840 0.115 0.000 0.818 219 L CB 2.460 44.585 42.059 0.111 0.000 1.296 219 L HN 0.604 nan 8.230 nan 0.000 0.427 220 T N 1.617 116.219 114.554 0.081 0.000 2.916 220 T HA 0.375 4.726 4.350 0.002 0.000 0.298 220 T C -1.339 173.425 174.700 0.106 0.000 1.031 220 T CA -0.457 61.686 62.100 0.072 0.000 0.993 220 T CB 1.860 70.773 68.868 0.074 0.000 1.045 220 T HN 0.627 nan 8.240 nan 0.000 0.454 221 E N 1.920 122.188 120.200 0.112 0.000 2.340 221 E HA 0.411 4.763 4.350 0.002 0.000 0.273 221 E C -1.838 174.903 176.600 0.234 0.000 0.891 221 E CA -0.705 55.797 56.400 0.169 0.000 0.757 221 E CB 1.459 31.254 29.700 0.159 0.000 1.231 221 E HN 0.598 nan 8.360 nan 0.000 0.439 222 H N 1.595 120.741 119.070 0.126 0.000 2.744 222 H HA 0.696 5.253 4.556 0.001 0.000 0.339 222 H C -1.894 173.497 175.328 0.106 0.000 1.004 222 H CA -0.389 55.727 56.048 0.114 0.000 1.257 222 H CB 1.416 31.234 29.762 0.094 0.000 1.552 222 H HN 0.530 nan 8.280 nan 0.000 0.522 223 A N 5.689 128.576 122.820 0.110 0.000 2.414 223 A HA 0.740 5.061 4.320 0.002 0.000 0.306 223 A C -1.300 176.169 177.584 -0.192 0.000 1.054 223 A CA -0.656 51.314 52.037 -0.112 0.000 0.724 223 A CB 0.936 19.909 19.000 -0.045 0.000 1.267 223 A HN 0.615 nan 8.150 nan 0.000 0.418 224 I N 1.283 121.661 120.570 -0.320 0.000 2.569 224 I HA 0.540 4.711 4.170 0.002 0.000 0.290 224 I C 0.370 176.114 176.117 -0.622 0.000 1.088 224 I CA -0.631 60.397 61.300 -0.453 0.000 1.047 224 I CB 2.191 39.894 38.000 -0.494 0.000 1.237 224 I HN 0.776 nan 8.210 nan 0.000 0.421 225 A N 6.059 128.418 122.820 -0.768 0.000 2.327 225 A HA 0.839 5.160 4.320 0.002 0.000 0.283 225 A C -1.128 176.002 177.584 -0.758 0.000 1.127 225 A CA 0.130 51.745 52.037 -0.704 0.000 0.810 225 A CB 0.262 18.547 19.000 -1.192 0.000 1.066 225 A HN 0.552 nan 8.150 nan 0.000 0.492 226 F N 1.861 121.790 119.950 -0.036 0.000 2.601 226 F HA 0.528 5.055 4.527 0.000 0.000 0.309 226 F C -2.098 173.745 175.800 0.071 0.000 1.089 226 F CA -1.760 56.251 58.000 0.019 0.000 0.940 226 F CB 2.660 41.698 39.000 0.063 0.000 1.273 226 F HN 0.406 nan 8.300 nan 0.000 0.450 227 P HA 0.073 nan 4.420 nan 0.000 0.277 227 P C -0.369 177.021 177.300 0.150 0.000 1.271 227 P CA -0.336 62.778 63.100 0.024 0.000 0.795 227 P CB 1.119 32.795 31.700 -0.039 0.000 1.101 228 S N -0.538 115.149 115.700 -0.020 0.000 2.558 228 S HA 0.126 4.597 4.470 0.002 0.000 0.288 228 S C 1.474 176.157 174.600 0.138 0.000 1.318 228 S CA 0.114 58.444 58.200 0.216 0.000 1.056 228 S CB -0.451 62.829 63.200 0.132 0.000 0.853 228 S HN 0.493 nan 8.310 nan 0.000 0.505 229 A N 5.101 128.004 122.820 0.138 0.000 2.206 229 A HA 0.260 4.581 4.320 0.002 0.000 0.211 229 A C 0.386 178.000 177.584 0.050 0.000 1.158 229 A CA 0.272 52.342 52.037 0.053 0.000 0.761 229 A CB -0.208 18.790 19.000 -0.004 0.000 0.801 229 A HN 0.624 nan 8.150 nan 0.000 0.473 230 L N 0.107 121.377 121.223 0.078 0.000 2.289 230 L HA 0.587 4.928 4.340 0.002 0.000 0.285 230 L C 0.949 177.849 176.870 0.050 0.000 1.049 230 L CA -0.568 54.311 54.840 0.064 0.000 0.804 230 L CB 0.197 42.309 42.059 0.088 0.000 1.195 230 L HN 0.259 nan 8.230 nan 0.000 0.428 231 A N 0.000 122.841 122.820 0.035 0.000 2.254 231 A HA 0.000 4.321 4.320 0.002 0.000 0.244 231 A CA 0.000 52.052 52.037 0.025 0.000 0.836 231 A CB 0.000 19.012 19.000 0.019 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486