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 3g7v_1_D DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA KCNTATCATQ RLANFLVHSS NNFGAIL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.565 176.600 -0.058 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 1 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 2 I N 2.583 123.111 120.570 -0.070 0.000 2.533 2 I HA 0.035 4.207 4.170 0.003 0.000 0.284 2 I C 0.637 176.722 176.117 -0.052 0.000 1.109 2 I CA 0.153 61.409 61.300 -0.073 0.000 1.412 2 I CB 0.817 38.761 38.000 -0.092 0.000 1.396 2 I HN 0.524 nan 8.210 nan 0.000 0.543 3 E N 6.470 126.643 120.200 -0.044 0.000 2.376 3 E HA 0.008 4.360 4.350 0.003 0.000 0.266 3 E C -0.161 176.422 176.600 -0.028 0.000 1.009 3 E CA -0.257 56.124 56.400 -0.031 0.000 0.902 3 E CB 0.697 30.383 29.700 -0.024 0.000 0.972 3 E HN 0.508 nan 8.360 nan 0.000 0.439 4 E N 2.301 122.488 120.200 -0.022 0.000 2.354 4 E HA 0.225 4.576 4.350 0.003 0.000 0.269 4 E C 0.218 176.812 176.600 -0.010 0.000 1.036 4 E CA 0.666 57.056 56.400 -0.015 0.000 0.876 4 E CB 0.605 30.297 29.700 -0.013 0.000 1.009 4 E HN 0.802 nan 8.360 nan 0.000 0.416 5 G N 3.411 112.210 108.800 -0.002 0.000 2.149 5 G HA2 -0.282 3.680 3.960 0.003 0.000 0.235 5 G HA3 -0.282 3.680 3.960 0.003 0.000 0.235 5 G C -0.084 174.820 174.900 0.007 0.000 1.018 5 G CA 0.653 45.755 45.100 0.003 0.000 0.728 5 G HN 0.546 nan 8.290 nan 0.000 0.508 6 K N -0.792 119.611 120.400 0.005 0.000 2.556 6 K HA 0.730 5.052 4.320 0.003 0.000 0.274 6 K C -1.232 175.357 176.600 -0.018 0.000 0.966 6 K CA -1.137 55.151 56.287 0.001 0.000 0.865 6 K CB 1.182 33.676 32.500 -0.009 0.000 1.444 6 K HN 0.137 nan 8.250 nan 0.000 0.433 7 L N 3.016 124.212 121.223 -0.046 0.000 2.349 7 L HA 0.487 4.829 4.340 0.003 0.000 0.278 7 L C -0.863 175.937 176.870 -0.116 0.000 0.996 7 L CA -1.228 53.541 54.840 -0.119 0.000 0.825 7 L CB 1.962 43.869 42.059 -0.254 0.000 1.243 7 L HN 0.325 nan 8.230 nan 0.000 0.412 8 V N 4.991 124.845 119.914 -0.100 0.000 2.394 8 V HA 0.465 4.587 4.120 0.003 0.000 0.282 8 V C 0.116 176.168 176.094 -0.071 0.000 1.031 8 V CA -0.283 61.982 62.300 -0.059 0.000 0.881 8 V CB 1.845 33.639 31.823 -0.049 0.000 0.982 8 V HN 0.501 nan 8.190 nan 0.000 0.451 9 I N 3.762 124.351 120.570 0.032 0.000 2.465 9 I HA 0.448 4.619 4.170 0.003 0.000 0.291 9 I C -1.108 175.238 176.117 0.382 0.000 1.014 9 I CA -0.450 60.930 61.300 0.133 0.000 1.093 9 I CB 2.111 40.176 38.000 0.109 0.000 1.267 9 I HN 0.506 nan 8.210 nan 0.000 0.431 10 W N 7.063 128.446 121.300 0.139 0.000 2.529 10 W HA 0.713 5.374 4.660 0.003 0.000 0.321 10 W C -0.397 176.256 176.519 0.222 0.000 1.047 10 W CA -1.015 56.409 57.345 0.131 0.000 1.216 10 W CB 1.356 30.883 29.460 0.112 0.000 1.357 10 W HN 0.220 nan 8.180 nan 0.000 0.489 11 I N 2.807 123.581 120.570 0.340 0.000 2.913 11 I HA 0.307 4.478 4.170 0.003 0.000 0.302 11 I C -0.464 175.754 176.117 0.169 0.000 1.246 11 I CA -0.843 60.599 61.300 0.236 0.000 1.010 11 I CB 1.856 39.846 38.000 -0.017 0.000 1.259 11 I HN 0.235 nan 8.210 nan 0.000 0.434 12 N N 2.958 121.733 118.700 0.126 0.000 2.508 12 N HA 0.249 4.991 4.740 0.003 0.000 0.264 12 N C 0.943 176.443 175.510 -0.017 0.000 1.216 12 N CA 0.952 54.035 53.050 0.056 0.000 0.943 12 N CB 1.554 39.991 38.487 -0.083 0.000 1.113 12 N HN 0.734 nan 8.380 nan 0.000 0.447 13 G N 0.718 109.507 108.800 -0.019 0.000 2.625 13 G HA2 -0.196 3.765 3.960 0.003 0.000 0.214 13 G HA3 -0.196 3.765 3.960 0.003 0.000 0.214 13 G C 0.622 175.498 174.900 -0.040 0.000 1.132 13 G CA 0.620 45.704 45.100 -0.027 0.000 0.782 13 G HN 0.798 nan 8.290 nan 0.000 0.538 14 D N -0.160 120.116 120.400 -0.206 0.000 2.355 14 D HA 0.040 4.682 4.640 0.003 0.000 0.218 14 D C 0.971 177.152 176.300 -0.198 0.000 1.004 14 D CA 0.330 54.170 54.000 -0.268 0.000 0.880 14 D CB 0.223 40.663 40.800 -0.600 0.000 0.911 14 D HN 0.045 nan 8.370 nan 0.000 0.528 15 K N 0.216 120.509 120.400 -0.179 0.000 2.177 15 K HA 0.517 4.839 4.320 0.003 0.000 0.238 15 K C 0.944 177.461 176.600 -0.139 0.000 1.015 15 K CA -0.746 55.460 56.287 -0.134 0.000 0.922 15 K CB 0.500 32.904 32.500 -0.161 0.000 1.127 15 K HN 0.008 nan 8.250 nan 0.000 0.469 16 G N 1.712 110.433 108.800 -0.131 0.000 3.197 16 G HA2 0.064 4.026 3.960 0.003 0.000 0.257 16 G HA3 0.064 4.026 3.960 0.003 0.000 0.257 16 G C 0.742 175.535 174.900 -0.179 0.000 0.835 16 G CA -0.132 44.857 45.100 -0.186 0.000 2.001 16 G HN 0.587 nan 8.290 nan 0.000 0.625 17 Y N -0.740 119.487 120.300 -0.122 0.000 2.352 17 Y HA -0.045 4.506 4.550 0.003 0.000 0.292 17 Y C 2.051 177.923 175.900 -0.047 0.000 1.136 17 Y CA 0.621 58.660 58.100 -0.102 0.000 1.227 17 Y CB -0.419 37.979 38.460 -0.102 0.000 0.991 17 Y HN 0.235 nan 8.280 nan 0.000 0.545 18 N N 1.073 119.646 118.700 -0.212 0.000 2.171 18 N HA -0.071 4.670 4.740 0.003 0.000 0.184 18 N C 2.145 177.646 175.510 -0.015 0.000 1.021 18 N CA 1.408 54.427 53.050 -0.052 0.000 0.854 18 N CB -0.833 37.574 38.487 -0.134 0.000 0.994 18 N HN 0.603 nan 8.380 nan 0.000 0.426 19 G N 1.368 110.136 108.800 -0.055 0.000 2.422 19 G HA2 -0.189 3.772 3.960 0.003 0.000 0.218 19 G HA3 -0.189 3.772 3.960 0.003 0.000 0.218 19 G C 1.570 176.485 174.900 0.025 0.000 1.146 19 G CA 0.384 45.477 45.100 -0.012 0.000 0.769 19 G HN 0.222 nan 8.290 nan 0.000 0.547 20 L N 1.391 122.626 121.223 0.020 0.000 2.083 20 L HA 0.169 4.511 4.340 0.003 0.000 0.209 20 L C 3.032 179.984 176.870 0.137 0.000 1.083 20 L CA 1.950 56.829 54.840 0.065 0.000 0.752 20 L CB -0.703 41.347 42.059 -0.015 0.000 0.899 20 L HN 0.234 nan 8.230 nan 0.000 0.433 21 A N -0.889 121.998 122.820 0.112 0.000 1.972 21 A HA -0.221 4.101 4.320 0.003 0.000 0.219 21 A C 2.133 179.791 177.584 0.123 0.000 1.169 21 A CA 1.739 53.846 52.037 0.117 0.000 0.635 21 A CB -0.549 18.522 19.000 0.117 0.000 0.810 21 A HN 0.613 nan 8.150 nan 0.000 0.446 22 E N -0.309 119.953 120.200 0.104 0.000 2.077 22 E HA -0.119 4.233 4.350 0.003 0.000 0.193 22 E C 1.929 178.613 176.600 0.140 0.000 0.989 22 E CA 1.278 57.738 56.400 0.101 0.000 0.800 22 E CB -0.280 29.461 29.700 0.068 0.000 0.746 22 E HN 0.430 nan 8.360 nan 0.000 0.452 23 V N 0.933 120.944 119.914 0.162 0.000 2.407 23 V HA -0.198 3.923 4.120 0.003 0.000 0.248 23 V C 2.373 178.694 176.094 0.378 0.000 1.055 23 V CA 1.922 64.351 62.300 0.215 0.000 1.049 23 V CB -1.057 30.849 31.823 0.139 0.000 0.662 23 V HN 0.410 nan 8.190 nan 0.000 0.455 24 G N -0.004 109.030 108.800 0.391 0.000 2.442 24 G HA2 -0.220 3.741 3.960 0.003 0.000 0.219 24 G HA3 -0.220 3.741 3.960 0.003 0.000 0.219 24 G C 1.647 176.698 174.900 0.252 0.000 1.141 24 G CA 0.592 45.887 45.100 0.325 0.000 0.763 24 G HN 0.388 nan 8.290 nan 0.000 0.554 25 K N 0.565 121.077 120.400 0.186 0.000 2.097 25 K HA -0.058 4.264 4.320 0.003 0.000 0.206 25 K C 2.331 179.022 176.600 0.152 0.000 1.049 25 K CA 1.288 57.658 56.287 0.139 0.000 0.933 25 K CB -0.222 32.342 32.500 0.106 0.000 0.717 25 K HN 0.284 nan 8.250 nan 0.000 0.442 26 K N 0.730 121.250 120.400 0.199 0.000 2.057 26 K HA -0.114 4.208 4.320 0.003 0.000 0.207 26 K C 1.955 178.703 176.600 0.247 0.000 1.049 26 K CA 0.982 57.406 56.287 0.230 0.000 0.931 26 K CB -0.462 32.205 32.500 0.279 0.000 0.714 26 K HN 0.013 nan 8.250 nan 0.000 0.440 27 F N 1.689 121.654 119.950 0.026 0.000 2.134 27 F HA -0.115 4.414 4.527 0.003 0.000 0.299 27 F C 2.139 177.862 175.800 -0.128 0.000 1.097 27 F CA 1.976 59.800 58.000 -0.293 0.000 1.264 27 F CB -0.260 38.633 39.000 -0.179 0.000 1.001 27 F HN 0.265 nan 8.300 nan 0.000 0.479 28 E N 0.317 120.546 120.200 0.048 0.000 2.077 28 E HA -0.290 4.061 4.350 0.003 0.000 0.193 28 E C 2.336 178.894 176.600 -0.071 0.000 0.989 28 E CA 1.371 57.748 56.400 -0.038 0.000 0.800 28 E CB -0.244 29.483 29.700 0.045 0.000 0.746 28 E HN 0.436 nan 8.360 nan 0.000 0.452 29 K N 0.141 120.535 120.400 -0.010 0.000 2.063 29 K HA -0.191 4.131 4.320 0.003 0.000 0.208 29 K C 1.416 177.999 176.600 -0.029 0.000 1.048 29 K CA 1.973 58.261 56.287 0.000 0.000 0.928 29 K CB 0.068 32.595 32.500 0.045 0.000 0.713 29 K HN 0.089 nan 8.250 nan 0.000 0.442 30 D N -0.794 119.575 120.400 -0.051 0.000 2.162 30 D HA -0.084 4.558 4.640 0.003 0.000 0.203 30 D C 1.786 177.985 176.300 -0.167 0.000 0.967 30 D CA 1.739 55.704 54.000 -0.058 0.000 0.840 30 D CB 0.052 40.886 40.800 0.057 0.000 0.972 30 D HN 0.461 nan 8.370 nan 0.000 0.482 31 T N -4.160 110.182 114.554 -0.353 0.000 2.990 31 T HA 0.364 4.715 4.350 0.003 0.000 0.250 31 T C 1.719 176.270 174.700 -0.249 0.000 1.041 31 T CA 0.720 62.586 62.100 -0.391 0.000 1.010 31 T CB 0.798 69.188 68.868 -0.796 0.000 1.003 31 T HN 0.168 nan 8.240 nan 0.000 0.499 32 G N 1.711 110.395 108.800 -0.193 0.000 2.179 32 G HA2 -0.184 3.778 3.960 0.003 0.000 0.260 32 G HA3 -0.184 3.778 3.960 0.003 0.000 0.260 32 G C -0.005 174.841 174.900 -0.090 0.000 0.977 32 G CA 0.098 45.133 45.100 -0.108 0.000 0.641 32 G HN 0.564 nan 8.290 nan 0.000 0.533 33 I N 1.473 121.961 120.570 -0.136 0.000 2.312 33 I HA 0.299 4.471 4.170 0.003 0.000 0.291 33 I C 0.805 176.948 176.117 0.044 0.000 1.031 33 I CA -0.908 60.372 61.300 -0.033 0.000 1.293 33 I CB 1.190 39.202 38.000 0.021 0.000 1.403 33 I HN 0.137 nan 8.210 nan 0.000 0.484 34 K N 5.663 126.084 120.400 0.034 0.000 2.298 34 K HA 0.405 4.727 4.320 0.003 0.000 0.280 34 K C -1.065 175.555 176.600 0.033 0.000 1.032 34 K CA -0.300 56.010 56.287 0.038 0.000 0.958 34 K CB 0.971 33.482 32.500 0.019 0.000 0.978 34 K HN 0.381 nan 8.250 nan 0.000 0.472 35 V N 3.622 123.548 119.914 0.020 0.000 2.409 35 V HA 0.215 4.337 4.120 0.003 0.000 0.291 35 V C -0.504 175.571 176.094 -0.032 0.000 1.020 35 V CA -0.771 61.490 62.300 -0.065 0.000 0.848 35 V CB 1.722 33.453 31.823 -0.154 0.000 0.990 35 V HN 0.816 nan 8.190 nan 0.000 0.430 36 T N 4.645 119.180 114.554 -0.032 0.000 2.772 36 T HA 0.491 4.843 4.350 0.003 0.000 0.288 36 T C -0.209 174.510 174.700 0.031 0.000 0.994 36 T CA -0.308 61.798 62.100 0.011 0.000 0.951 36 T CB 1.339 70.220 68.868 0.022 0.000 0.933 36 T HN 0.340 nan 8.240 nan 0.000 0.447 37 V N 4.571 124.517 119.914 0.053 0.000 2.407 37 V HA 0.413 4.535 4.120 0.003 0.000 0.278 37 V C 0.221 176.360 176.094 0.075 0.000 1.037 37 V CA -0.625 61.727 62.300 0.086 0.000 0.900 37 V CB 1.245 33.129 31.823 0.101 0.000 0.983 37 V HN 0.834 nan 8.190 nan 0.000 0.459 38 E N 2.661 122.919 120.200 0.097 0.000 2.299 38 E HA 0.596 4.948 4.350 0.003 0.000 0.265 38 E C -1.179 175.338 176.600 -0.137 0.000 0.911 38 E CA -0.812 55.536 56.400 -0.085 0.000 0.789 38 E CB 2.093 31.743 29.700 -0.084 0.000 1.246 38 E HN 0.993 nan 8.360 nan 0.000 0.427 39 H N -1.233 117.611 119.070 -0.376 0.000 2.379 39 H HA 0.341 4.898 4.556 0.003 0.000 0.229 39 H C -2.696 172.407 175.328 -0.375 0.000 1.423 39 H CA -2.258 53.570 56.048 -0.365 0.000 1.375 39 H CB -0.391 29.087 29.762 -0.474 0.000 1.592 39 H HN 0.154 nan 8.280 nan 0.000 0.507 40 P HA 0.046 nan 4.420 nan 0.000 0.269 40 P C -0.117 176.999 177.300 -0.307 0.000 1.215 40 P CA -0.155 62.630 63.100 -0.525 0.000 0.780 40 P CB 1.080 32.276 31.700 -0.840 0.000 0.898 41 D N 1.441 121.703 120.400 -0.230 0.000 2.399 41 D HA 0.026 4.668 4.640 0.003 0.000 0.241 41 D C 0.473 176.687 176.300 -0.144 0.000 1.133 41 D CA 0.193 54.111 54.000 -0.137 0.000 0.890 41 D CB 0.102 40.840 40.800 -0.104 0.000 1.201 41 D HN 0.308 nan 8.370 nan 0.000 0.432 42 K N 0.529 120.872 120.400 -0.095 0.000 3.156 42 K HA -0.224 4.098 4.320 0.003 0.000 0.266 42 K C 1.104 177.606 176.600 -0.163 0.000 0.966 42 K CA -0.005 56.216 56.287 -0.111 0.000 0.719 42 K CB -1.299 31.152 32.500 -0.082 0.000 1.333 42 K HN 0.366 nan 8.250 nan 0.000 0.468 43 L N -0.330 120.785 121.223 -0.180 0.000 2.201 43 L HA -0.115 4.227 4.340 0.003 0.000 0.212 43 L C 2.271 179.059 176.870 -0.137 0.000 1.105 43 L CA 1.894 56.649 54.840 -0.143 0.000 0.775 43 L CB -0.373 41.655 42.059 -0.052 0.000 0.913 43 L HN 0.323 nan 8.230 nan 0.000 0.440 44 E N 0.902 120.782 120.200 -0.533 0.000 2.268 44 E HA -0.229 4.123 4.350 0.003 0.000 0.195 44 E C 1.548 178.044 176.600 -0.173 0.000 0.995 44 E CA 1.575 57.593 56.400 -0.637 0.000 0.836 44 E CB -0.380 28.358 29.700 -1.604 0.000 0.763 44 E HN 0.816 nan 8.360 nan 0.000 0.491 45 E N 0.664 120.782 120.200 -0.136 0.000 2.166 45 E HA 0.044 4.396 4.350 0.003 0.000 0.192 45 E C 2.030 178.631 176.600 0.002 0.000 0.967 45 E CA 0.291 56.671 56.400 -0.034 0.000 0.840 45 E CB 0.139 29.814 29.700 -0.042 0.000 0.795 45 E HN 0.194 nan 8.360 nan 0.000 0.470 46 K N 0.444 120.852 120.400 0.012 0.000 2.097 46 K HA -0.111 4.211 4.320 0.003 0.000 0.205 46 K C 1.911 178.609 176.600 0.164 0.000 1.050 46 K CA 0.852 57.182 56.287 0.071 0.000 0.938 46 K CB -0.147 32.379 32.500 0.043 0.000 0.718 46 K HN 0.029 nan 8.250 nan 0.000 0.442 47 F N 3.095 123.095 119.950 0.082 0.000 2.069 47 F HA -0.146 4.382 4.527 0.003 0.000 0.298 47 F C -1.121 174.515 175.800 -0.273 0.000 1.113 47 F CA 1.168 59.118 58.000 -0.083 0.000 1.214 47 F CB -0.853 37.989 39.000 -0.264 0.000 0.978 47 F HN -0.014 nan 8.300 nan 0.000 0.474 48 P HA -0.198 nan 4.420 nan 0.000 0.221 48 P C 1.391 178.526 177.300 -0.276 0.000 1.150 48 P CA 1.516 64.398 63.100 -0.364 0.000 0.800 48 P CB -0.314 31.362 31.700 -0.040 0.000 0.787 49 Q N 0.605 120.300 119.800 -0.175 0.000 2.046 49 Q HA -0.099 4.243 4.340 0.003 0.000 0.200 49 Q C 2.119 178.012 176.000 -0.178 0.000 0.975 49 Q CA 2.166 57.889 55.803 -0.134 0.000 0.836 49 Q CB -0.285 28.411 28.738 -0.069 0.000 0.896 49 Q HN 0.164 nan 8.270 nan 0.000 0.428 50 V N -2.189 117.601 119.914 -0.205 0.000 2.535 50 V HA 0.099 4.220 4.120 0.003 0.000 0.246 50 V C 2.145 178.024 176.094 -0.357 0.000 1.045 50 V CA 1.390 63.564 62.300 -0.209 0.000 1.058 50 V CB -1.040 30.730 31.823 -0.089 0.000 0.689 50 V HN 0.334 nan 8.190 nan 0.000 0.461 51 A N 0.824 123.262 122.820 -0.637 0.000 2.019 51 A HA 0.142 4.463 4.320 0.003 0.000 0.219 51 A C 2.404 179.727 177.584 -0.435 0.000 1.164 51 A CA 1.956 53.557 52.037 -0.726 0.000 0.644 51 A CB -0.938 17.191 19.000 -1.453 0.000 0.805 51 A HN 1.019 nan 8.150 nan 0.000 0.449 52 A N -0.323 122.287 122.820 -0.351 0.000 2.121 52 A HA -0.001 4.320 4.320 0.003 0.000 0.218 52 A C 2.117 179.601 177.584 -0.166 0.000 1.154 52 A CA 1.962 53.868 52.037 -0.218 0.000 0.679 52 A CB -0.923 17.975 19.000 -0.170 0.000 0.795 52 A HN 0.759 nan 8.150 nan 0.000 0.458 53 T N -4.869 109.581 114.554 -0.173 0.000 3.122 53 T HA 0.418 4.769 4.350 0.003 0.000 0.250 53 T C 1.215 175.838 174.700 -0.129 0.000 1.067 53 T CA 0.971 62.994 62.100 -0.128 0.000 0.966 53 T CB 0.026 68.829 68.868 -0.109 0.000 1.002 53 T HN 1.612 nan 8.240 nan 0.000 0.542 54 G N 0.671 109.374 108.800 -0.163 0.000 2.136 54 G HA2 -0.192 3.769 3.960 0.003 0.000 0.242 54 G HA3 -0.192 3.769 3.960 0.003 0.000 0.242 54 G C -0.283 174.524 174.900 -0.154 0.000 0.989 54 G CA 0.156 45.168 45.100 -0.147 0.000 0.682 54 G HN 0.661 nan 8.290 nan 0.000 0.522 55 D N -0.662 119.624 120.400 -0.190 0.000 2.650 55 D HA 0.724 5.366 4.640 0.003 0.000 0.255 55 D C 0.910 177.046 176.300 -0.273 0.000 1.135 55 D CA 1.210 55.103 54.000 -0.179 0.000 1.099 55 D CB 1.391 42.113 40.800 -0.130 0.000 1.273 55 D HN 1.403 nan 8.370 nan 0.000 0.628 56 G N 0.040 108.676 108.800 -0.272 0.000 2.526 56 G HA2 -0.053 3.909 3.960 0.003 0.000 0.250 56 G HA3 -0.053 3.909 3.960 0.003 0.000 0.250 56 G C -2.733 171.841 174.900 -0.544 0.000 1.289 56 G CA -0.438 44.363 45.100 -0.498 0.000 0.947 56 G HN 0.489 nan 8.290 nan 0.000 0.517 57 P HA 0.317 nan 4.420 nan 0.000 0.276 57 P C 0.048 177.158 177.300 -0.315 0.000 1.244 57 P CA -0.163 62.539 63.100 -0.664 0.000 0.801 57 P CB 0.985 32.059 31.700 -1.044 0.000 1.006 58 D N 0.514 120.787 120.400 -0.212 0.000 2.144 58 D HA -0.005 4.637 4.640 0.003 0.000 0.200 58 D C 0.650 176.880 176.300 -0.115 0.000 0.978 58 D CA 1.512 55.431 54.000 -0.134 0.000 0.833 58 D CB 0.273 41.005 40.800 -0.114 0.000 0.961 58 D HN 0.372 nan 8.370 nan 0.000 0.470 59 I N 1.052 121.551 120.570 -0.118 0.000 2.466 59 I HA 0.318 4.489 4.170 0.003 0.000 0.289 59 I C -0.590 175.501 176.117 -0.044 0.000 1.026 59 I CA -0.675 60.580 61.300 -0.075 0.000 1.078 59 I CB 3.118 41.123 38.000 0.008 0.000 1.249 59 I HN -0.182 nan 8.210 nan 0.000 0.429 60 I N 5.712 126.190 120.570 -0.154 0.000 2.378 60 I HA 0.461 4.632 4.170 0.003 0.000 0.291 60 I C -1.401 174.796 176.117 0.133 0.000 0.992 60 I CA -0.481 60.776 61.300 -0.071 0.000 1.154 60 I CB 1.193 38.794 38.000 -0.665 0.000 1.315 60 I HN 0.347 nan 8.210 nan 0.000 0.448 61 F N 8.120 128.231 119.950 0.270 0.000 2.404 61 F HA 0.480 5.009 4.527 0.003 0.000 0.354 61 F C -0.342 175.697 175.800 0.398 0.000 1.122 61 F CA -0.107 58.074 58.000 0.300 0.000 1.080 61 F CB 1.016 40.129 39.000 0.188 0.000 1.131 61 F HN 0.447 nan 8.300 nan 0.000 0.471 62 W N 2.211 123.598 121.300 0.146 0.000 3.005 62 W HA 0.644 5.306 4.660 0.003 0.000 0.343 62 W C -1.190 175.115 176.519 -0.357 0.000 1.243 62 W CA -1.355 55.950 57.345 -0.067 0.000 1.186 62 W CB 1.667 31.159 29.460 0.052 0.000 1.453 62 W HN 0.591 nan 8.180 nan 0.000 0.575 63 A N 2.474 124.834 122.820 -0.767 0.000 2.520 63 A HA -0.040 4.281 4.320 0.003 0.000 0.235 63 A C 1.396 178.714 177.584 -0.445 0.000 1.065 63 A CA 0.976 52.717 52.037 -0.494 0.000 0.764 63 A CB -0.166 18.509 19.000 -0.542 0.000 1.002 63 A HN 0.778 nan 8.150 nan 0.000 0.502 64 H N 1.399 120.236 119.070 -0.388 0.000 2.518 64 H HA -0.148 4.410 4.556 0.003 0.000 0.289 64 H C 1.087 176.290 175.328 -0.209 0.000 1.051 64 H CA 1.416 57.222 56.048 -0.403 0.000 1.280 64 H CB -0.364 29.279 29.762 -0.199 0.000 1.380 64 H HN 0.843 nan 8.280 nan 0.000 0.566 65 D N 1.553 121.467 120.400 -0.810 0.000 2.144 65 D HA -0.195 4.447 4.640 0.003 0.000 0.199 65 D C 1.872 178.041 176.300 -0.218 0.000 0.984 65 D CA 0.614 54.324 54.000 -0.483 0.000 0.834 65 D CB -0.328 40.284 40.800 -0.314 0.000 0.955 65 D HN 0.263 nan 8.370 nan 0.000 0.465 66 R N -0.602 119.789 120.500 -0.182 0.000 2.235 66 R HA 0.018 4.360 4.340 0.003 0.000 0.213 66 R C 2.026 177.995 176.300 -0.552 0.000 1.059 66 R CA 0.122 56.000 56.100 -0.370 0.000 0.997 66 R CB -0.513 29.508 30.300 -0.466 0.000 0.884 66 R HN 0.258 nan 8.270 nan 0.000 0.462 67 F N 0.292 119.953 119.950 -0.481 0.000 2.293 67 F HA 0.044 4.573 4.527 0.003 0.000 0.300 67 F C 2.440 178.047 175.800 -0.321 0.000 1.086 67 F CA 0.708 58.514 58.000 -0.322 0.000 1.375 67 F CB -1.161 37.802 39.000 -0.062 0.000 1.045 67 F HN 0.085 nan 8.300 nan 0.000 0.516 68 G N -0.106 108.572 108.800 -0.203 0.000 2.421 68 G HA2 -0.173 3.789 3.960 0.003 0.000 0.216 68 G HA3 -0.173 3.789 3.960 0.003 0.000 0.216 68 G C 2.097 176.563 174.900 -0.723 0.000 1.171 68 G CA 0.857 45.553 45.100 -0.673 0.000 0.775 68 G HN 0.479 nan 8.290 nan 0.000 0.543 69 G N 0.007 108.581 108.800 -0.376 0.000 2.446 69 G HA2 -0.208 3.754 3.960 0.003 0.000 0.217 69 G HA3 -0.208 3.754 3.960 0.003 0.000 0.217 69 G C 1.643 176.513 174.900 -0.051 0.000 1.168 69 G CA 1.109 46.087 45.100 -0.204 0.000 0.771 69 G HN 0.376 nan 8.290 nan 0.000 0.551 70 Y N 1.326 121.575 120.300 -0.084 0.000 2.181 70 Y HA 0.029 4.581 4.550 0.003 0.000 0.288 70 Y C 3.135 178.978 175.900 -0.095 0.000 1.146 70 Y CA 0.161 58.234 58.100 -0.044 0.000 1.164 70 Y CB -1.248 37.203 38.460 -0.016 0.000 0.982 70 Y HN 0.274 nan 8.280 nan 0.000 0.515 71 A N -0.223 122.585 122.820 -0.021 0.000 1.902 71 A HA -0.253 4.069 4.320 0.003 0.000 0.217 71 A C 2.232 179.810 177.584 -0.010 0.000 1.181 71 A CA 1.833 53.847 52.037 -0.039 0.000 0.623 71 A CB -0.760 18.207 19.000 -0.055 0.000 0.818 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 Q N 0.424 120.148 119.800 -0.126 0.000 2.096 72 Q HA -0.105 4.237 4.340 0.003 0.000 0.204 72 Q C 1.984 178.013 176.000 0.049 0.000 0.982 72 Q CA 2.266 58.102 55.803 0.054 0.000 0.850 72 Q CB -0.542 28.212 28.738 0.026 0.000 0.901 72 Q HN 0.511 nan 8.270 nan 0.000 0.422 73 S N -0.970 114.743 115.700 0.022 0.000 2.555 73 S HA 0.162 4.633 4.470 0.003 0.000 0.230 73 S C 1.031 175.634 174.600 0.004 0.000 0.978 73 S CA 0.699 58.909 58.200 0.017 0.000 0.934 73 S CB -0.186 63.026 63.200 0.020 0.000 0.766 73 S HN 0.721 nan 8.310 nan 0.000 0.533 74 G N 0.993 109.803 108.800 0.017 0.000 2.132 74 G HA2 -0.207 3.755 3.960 0.003 0.000 0.228 74 G HA3 -0.207 3.755 3.960 0.003 0.000 0.228 74 G C 0.440 175.330 174.900 -0.018 0.000 1.000 74 G CA 0.215 45.318 45.100 0.005 0.000 0.693 74 G HN 0.505 nan 8.290 nan 0.000 0.515 75 L N -0.905 120.313 121.223 -0.009 0.000 2.585 75 L HA 0.439 4.780 4.340 0.003 0.000 0.226 75 L C 1.016 177.898 176.870 0.020 0.000 1.113 75 L CA 0.329 55.147 54.840 -0.038 0.000 0.876 75 L CB 0.118 42.132 42.059 -0.074 0.000 1.072 75 L HN 0.189 nan 8.230 nan 0.000 0.468 76 L N 0.236 121.467 121.223 0.014 0.000 2.362 76 L HA 0.615 4.956 4.340 0.003 0.000 0.275 76 L C 0.120 176.987 176.870 -0.005 0.000 0.998 76 L CA -0.611 54.219 54.840 -0.017 0.000 0.820 76 L CB 1.975 43.990 42.059 -0.074 0.000 1.270 76 L HN -0.102 nan 8.230 nan 0.000 0.415 77 A N 2.317 125.132 122.820 -0.009 0.000 2.425 77 A HA 0.208 4.530 4.320 0.003 0.000 0.249 77 A C 0.087 177.677 177.584 0.011 0.000 1.084 77 A CA -0.210 51.830 52.037 0.004 0.000 0.781 77 A CB 0.369 19.373 19.000 0.008 0.000 1.019 77 A HN 0.800 nan 8.150 nan 0.000 0.490 78 E N 1.602 121.811 120.200 0.016 0.000 2.384 78 E HA 0.217 4.569 4.350 0.003 0.000 0.266 78 E C -0.702 175.898 176.600 -0.001 0.000 1.012 78 E CA -0.397 56.012 56.400 0.014 0.000 0.901 78 E CB 0.328 30.037 29.700 0.014 0.000 0.967 78 E HN 0.435 nan 8.360 nan 0.000 0.435 79 I N 4.310 124.862 120.570 -0.029 0.000 2.353 79 I HA 0.099 4.271 4.170 0.003 0.000 0.293 79 I C 0.397 176.464 176.117 -0.085 0.000 0.992 79 I CA -0.186 61.062 61.300 -0.088 0.000 1.268 79 I CB 0.937 38.797 38.000 -0.234 0.000 1.387 79 I HN 0.594 nan 8.210 nan 0.000 0.478 80 T N 4.401 118.923 114.554 -0.053 0.000 3.317 80 T HA 0.459 4.811 4.350 0.003 0.000 0.361 80 T C -2.395 172.287 174.700 -0.029 0.000 1.499 80 T CA -1.429 60.638 62.100 -0.054 0.000 1.529 80 T CB 0.686 69.539 68.868 -0.025 0.000 0.997 80 T HN 0.319 nan 8.240 nan 0.000 0.624 81 P HA 0.328 nan 4.420 nan 0.000 0.278 81 P C -0.365 176.943 177.300 0.012 0.000 1.238 81 P CA -0.241 62.885 63.100 0.043 0.000 0.794 81 P CB 1.000 32.803 31.700 0.173 0.000 0.955 82 D N 1.509 121.954 120.400 0.074 0.000 2.377 82 D HA 0.039 4.681 4.640 0.003 0.000 0.245 82 D C 0.923 177.258 176.300 0.059 0.000 1.196 82 D CA -0.327 53.703 54.000 0.050 0.000 0.962 82 D CB 0.904 41.741 40.800 0.062 0.000 1.127 82 D HN 0.219 nan 8.370 nan 0.000 0.471 83 K N 0.050 120.462 120.400 0.020 0.000 2.103 83 K HA -0.154 4.168 4.320 0.003 0.000 0.207 83 K C 2.001 178.627 176.600 0.043 0.000 1.048 83 K CA 1.646 57.935 56.287 0.003 0.000 0.930 83 K CB -0.321 32.177 32.500 -0.005 0.000 0.716 83 K HN 0.542 nan 8.250 nan 0.000 0.444 84 A N 0.870 123.737 122.820 0.078 0.000 1.908 84 A HA -0.198 4.124 4.320 0.003 0.000 0.218 84 A C 1.999 179.661 177.584 0.129 0.000 1.181 84 A CA 1.335 53.425 52.037 0.090 0.000 0.627 84 A CB -0.645 18.414 19.000 0.097 0.000 0.818 84 A HN 0.358 nan 8.150 nan 0.000 0.445 85 F N 0.485 120.482 119.950 0.078 0.000 2.128 85 F HA -0.126 4.402 4.527 0.003 0.000 0.295 85 F C 2.547 178.488 175.800 0.235 0.000 1.100 85 F CA 1.984 60.074 58.000 0.151 0.000 1.260 85 F CB -0.451 38.662 39.000 0.188 0.000 1.009 85 F HN 0.290 nan 8.300 nan 0.000 0.476 86 Q N -0.083 119.824 119.800 0.177 0.000 2.112 86 Q HA -0.248 4.094 4.340 0.003 0.000 0.206 86 Q C 1.647 177.754 176.000 0.178 0.000 0.987 86 Q CA 1.788 57.646 55.803 0.092 0.000 0.858 86 Q CB -0.409 28.133 28.738 -0.327 0.000 0.905 86 Q HN 0.402 nan 8.270 nan 0.000 0.420 87 D N 0.360 120.786 120.400 0.044 0.000 2.309 87 D HA -0.103 4.539 4.640 0.003 0.000 0.212 87 D C 1.235 177.511 176.300 -0.039 0.000 0.968 87 D CA 1.003 55.017 54.000 0.022 0.000 0.882 87 D CB 0.038 40.841 40.800 0.004 0.000 0.918 87 D HN 0.246 nan 8.370 nan 0.000 0.503 88 K N -0.389 119.938 120.400 -0.122 0.000 2.296 88 K HA 0.092 4.414 4.320 0.003 0.000 0.200 88 K C 0.712 177.155 176.600 -0.262 0.000 1.048 88 K CA 0.395 56.551 56.287 -0.217 0.000 0.966 88 K CB 0.495 32.795 32.500 -0.332 0.000 0.754 88 K HN 0.117 nan 8.250 nan 0.000 0.466 89 L N 0.648 121.768 121.223 -0.173 0.000 2.334 89 L HA 0.334 4.676 4.340 0.003 0.000 0.272 89 L C -0.284 176.518 176.870 -0.113 0.000 1.020 89 L CA -1.359 53.343 54.840 -0.231 0.000 0.812 89 L CB 0.586 42.413 42.059 -0.387 0.000 1.264 89 L HN -0.074 nan 8.230 nan 0.000 0.439 90 Y N 1.648 121.937 120.300 -0.018 0.000 2.620 90 Y HA 0.029 4.581 4.550 0.003 0.000 0.330 90 Y C -1.385 174.612 175.900 0.162 0.000 1.186 90 Y CA -1.109 57.030 58.100 0.065 0.000 1.467 90 Y CB -0.007 38.477 38.460 0.041 0.000 1.262 90 Y HN 0.437 nan 8.280 nan 0.000 0.550 91 P HA -0.261 nan 4.420 nan 0.000 0.216 91 P C 1.661 179.176 177.300 0.358 0.000 1.153 91 P CA 1.536 64.870 63.100 0.390 0.000 0.858 91 P CB -0.072 31.799 31.700 0.284 0.000 0.789 92 F N 0.804 120.878 119.950 0.207 0.000 2.126 92 F HA -0.258 4.271 4.527 0.003 0.000 0.299 92 F C 2.162 178.038 175.800 0.126 0.000 1.096 92 F CA 2.318 60.418 58.000 0.166 0.000 1.255 92 F CB -1.031 38.068 39.000 0.166 0.000 0.997 92 F HN -0.026 nan 8.300 nan 0.000 0.479 93 T N -2.704 112.009 114.554 0.265 0.000 2.788 93 T HA -0.276 4.076 4.350 0.003 0.000 0.268 93 T C 1.792 176.443 174.700 -0.082 0.000 1.044 93 T CA 1.485 63.614 62.100 0.048 0.000 1.139 93 T CB -1.322 67.560 68.868 0.023 0.000 0.867 93 T HN 0.569 nan 8.240 nan 0.000 0.454 94 W N 2.072 123.399 121.300 0.045 0.000 2.363 94 W HA 0.017 4.679 4.660 0.003 0.000 0.296 94 W C 2.235 178.728 176.519 -0.044 0.000 1.212 94 W CA 0.468 57.823 57.345 0.017 0.000 1.260 94 W CB -0.175 29.307 29.460 0.037 0.000 1.131 94 W HN 0.232 nan 8.180 nan 0.000 0.530 95 D N 0.023 120.500 120.400 0.128 0.000 2.178 95 D HA -0.146 4.496 4.640 0.003 0.000 0.201 95 D C 2.155 178.382 176.300 -0.122 0.000 0.980 95 D CA 1.632 55.626 54.000 -0.010 0.000 0.842 95 D CB -0.765 39.989 40.800 -0.077 0.000 0.948 95 D HN 0.150 nan 8.370 nan 0.000 0.472 96 A N 0.616 123.263 122.820 -0.288 0.000 2.121 96 A HA -0.065 4.257 4.320 0.003 0.000 0.218 96 A C 1.995 179.518 177.584 -0.103 0.000 1.154 96 A CA 1.158 52.976 52.037 -0.364 0.000 0.679 96 A CB -0.190 18.440 19.000 -0.617 0.000 0.795 96 A HN 0.237 nan 8.150 nan 0.000 0.458 97 V N -3.222 116.713 119.914 0.035 0.000 3.214 97 V HA 0.356 4.478 4.120 0.003 0.000 0.330 97 V C 0.275 176.490 176.094 0.201 0.000 1.403 97 V CA -0.666 61.730 62.300 0.160 0.000 1.143 97 V CB -0.837 31.097 31.823 0.184 0.000 1.098 97 V HN 0.356 nan 8.190 nan 0.000 0.463 98 R N 0.785 121.385 120.500 0.166 0.000 2.357 98 R HA 0.570 4.912 4.340 0.003 0.000 0.296 98 R C -1.348 175.091 176.300 0.232 0.000 1.052 98 R CA -0.469 55.728 56.100 0.163 0.000 0.988 98 R CB 1.278 31.641 30.300 0.106 0.000 1.025 98 R HN 0.475 nan 8.270 nan 0.000 0.469 99 Y N 2.828 123.174 120.300 0.077 0.000 2.332 99 Y HA 0.135 4.687 4.550 0.003 0.000 0.325 99 Y C -0.795 175.137 175.900 0.054 0.000 1.054 99 Y CA -1.210 56.932 58.100 0.070 0.000 1.119 99 Y CB 0.989 39.496 38.460 0.078 0.000 1.168 99 Y HN 0.695 nan 8.280 nan 0.000 0.439 100 N N 4.266 122.657 118.700 -0.515 0.000 2.714 100 N HA -0.201 4.540 4.740 0.003 0.000 0.252 100 N C 0.952 176.381 175.510 -0.134 0.000 1.014 100 N CA 1.900 54.728 53.050 -0.371 0.000 0.735 100 N CB -1.128 37.056 38.487 -0.505 0.000 0.924 100 N HN 1.435 nan 8.380 nan 0.000 0.540 101 G N -1.733 107.028 108.800 -0.065 0.000 2.179 101 G HA2 -0.343 3.619 3.960 0.003 0.000 0.260 101 G HA3 -0.343 3.619 3.960 0.003 0.000 0.260 101 G C -0.023 174.879 174.900 0.003 0.000 0.977 101 G CA 0.773 45.861 45.100 -0.020 0.000 0.641 101 G HN 0.536 nan 8.290 nan 0.000 0.533 102 K N -0.160 120.257 120.400 0.029 0.000 2.316 102 K HA 0.642 4.964 4.320 0.003 0.000 0.251 102 K C 0.181 176.827 176.600 0.076 0.000 0.934 102 K CA -0.940 55.374 56.287 0.045 0.000 0.802 102 K CB 1.926 34.463 32.500 0.061 0.000 1.171 102 K HN 0.105 nan 8.250 nan 0.000 0.426 103 L N 4.317 125.568 121.223 0.046 0.000 2.410 103 L HA 0.103 4.444 4.340 0.003 0.000 0.273 103 L C 0.774 177.690 176.870 0.077 0.000 1.144 103 L CA -0.092 54.794 54.840 0.075 0.000 0.863 103 L CB 0.176 42.246 42.059 0.018 0.000 1.140 103 L HN 0.668 nan 8.230 nan 0.000 0.463 104 I N 0.378 121.025 120.570 0.130 0.000 4.081 104 I HA 0.650 4.822 4.170 0.003 0.000 0.333 104 I C 0.293 176.477 176.117 0.112 0.000 1.413 104 I CA -0.274 61.090 61.300 0.107 0.000 1.110 104 I CB 0.257 38.337 38.000 0.133 0.000 1.082 104 I HN 0.416 nan 8.210 nan 0.000 0.402 105 A N -0.435 122.472 122.820 0.144 0.000 2.566 105 A HA 0.713 5.035 4.320 0.003 0.000 0.290 105 A C -2.031 175.610 177.584 0.094 0.000 1.071 105 A CA -0.553 51.595 52.037 0.184 0.000 0.658 105 A CB 0.380 19.662 19.000 0.470 0.000 1.285 105 A HN 0.087 nan 8.150 nan 0.000 0.427 106 Y N 1.388 121.789 120.300 0.167 0.000 2.341 106 Y HA 0.468 5.020 4.550 0.003 0.000 0.340 106 Y C -1.947 173.923 175.900 -0.050 0.000 0.997 106 Y CA -1.774 56.380 58.100 0.091 0.000 1.149 106 Y CB 1.301 39.823 38.460 0.103 0.000 1.171 106 Y HN 0.425 nan 8.280 nan 0.000 0.494 107 P HA 0.126 nan 4.420 nan 0.000 0.278 107 P C -0.074 177.201 177.300 -0.042 0.000 1.238 107 P CA 0.029 63.061 63.100 -0.114 0.000 0.794 107 P CB 1.842 33.378 31.700 -0.274 0.000 0.955 108 I N 0.460 121.051 120.570 0.035 0.000 3.673 108 I HA 0.369 4.541 4.170 0.003 0.000 0.281 108 I C 1.025 177.202 176.117 0.100 0.000 1.182 108 I CA 0.183 61.542 61.300 0.098 0.000 1.391 108 I CB -0.736 37.381 38.000 0.196 0.000 1.383 108 I HN 0.380 nan 8.210 nan 0.000 0.456 109 A N 0.447 123.326 122.820 0.097 0.000 2.608 109 A HA 0.649 4.971 4.320 0.003 0.000 0.292 109 A C -1.389 176.266 177.584 0.118 0.000 1.066 109 A CA -0.379 51.725 52.037 0.112 0.000 0.676 109 A CB 1.364 20.434 19.000 0.117 0.000 1.277 109 A HN -0.178 nan 8.150 nan 0.000 0.413 110 V N 1.679 121.672 119.914 0.132 0.000 2.407 110 V HA 0.425 4.547 4.120 0.003 0.000 0.278 110 V C -0.085 176.108 176.094 0.165 0.000 1.037 110 V CA -0.179 62.225 62.300 0.174 0.000 0.900 110 V CB 1.079 33.021 31.823 0.198 0.000 0.983 110 V HN 0.856 nan 8.190 nan 0.000 0.459 111 E N 3.185 123.502 120.200 0.196 0.000 2.183 111 E HA 0.823 5.174 4.350 0.003 0.000 0.271 111 E C -0.509 176.232 176.600 0.235 0.000 0.919 111 E CA -0.612 55.921 56.400 0.222 0.000 0.781 111 E CB 2.353 32.240 29.700 0.311 0.000 1.140 111 E HN 0.822 nan 8.360 nan 0.000 0.402 112 A N 2.842 125.763 122.820 0.168 0.000 2.594 112 A HA 0.514 4.836 4.320 0.003 0.000 0.295 112 A C -1.173 176.429 177.584 0.030 0.000 1.071 112 A CA -0.735 51.382 52.037 0.133 0.000 0.685 112 A CB 0.916 19.985 19.000 0.115 0.000 1.285 112 A HN 0.547 nan 8.150 nan 0.000 0.405 113 L N 1.337 122.538 121.223 -0.036 0.000 2.417 113 L HA 0.526 4.868 4.340 0.003 0.000 0.268 113 L C 0.508 177.355 176.870 -0.039 0.000 1.158 113 L CA -0.015 54.768 54.840 -0.095 0.000 0.819 113 L CB 1.425 43.375 42.059 -0.181 0.000 1.112 113 L HN 0.734 nan 8.230 nan 0.000 0.458 114 S N 1.585 117.271 115.700 -0.023 0.000 2.667 114 S HA 0.537 5.009 4.470 0.003 0.000 0.292 114 S C -1.009 173.578 174.600 -0.022 0.000 1.126 114 S CA -0.634 57.572 58.200 0.009 0.000 0.881 114 S CB 2.050 65.301 63.200 0.086 0.000 1.132 114 S HN 0.360 nan 8.310 nan 0.000 0.492 115 L N 2.398 123.600 121.223 -0.034 0.000 2.319 115 L HA 0.533 4.875 4.340 0.003 0.000 0.280 115 L C -1.212 175.677 176.870 0.031 0.000 1.099 115 L CA 0.352 55.156 54.840 -0.060 0.000 0.828 115 L CB -0.219 41.769 42.059 -0.118 0.000 1.150 115 L HN 0.517 nan 8.230 nan 0.000 0.442 116 I N 6.587 127.141 120.570 -0.027 0.000 2.378 116 I HA 0.358 4.530 4.170 0.003 0.000 0.291 116 I C -1.061 175.077 176.117 0.034 0.000 0.992 116 I CA -0.801 60.470 61.300 -0.049 0.000 1.154 116 I CB 1.215 39.026 38.000 -0.315 0.000 1.315 116 I HN 0.627 nan 8.210 nan 0.000 0.448 117 Y N 4.358 124.716 120.300 0.097 0.000 2.553 117 Y HA 0.499 5.051 4.550 0.003 0.000 0.347 117 Y C -0.759 175.399 175.900 0.430 0.000 1.019 117 Y CA -1.607 56.658 58.100 0.276 0.000 1.032 117 Y CB 0.893 39.417 38.460 0.108 0.000 1.284 117 Y HN 0.451 nan 8.280 nan 0.000 0.466 118 N N 3.105 122.035 118.700 0.383 0.000 2.439 118 N HA 0.121 4.863 4.740 0.003 0.000 0.243 118 N C 0.150 175.697 175.510 0.061 0.000 1.088 118 N CA 0.010 53.105 53.050 0.075 0.000 0.940 118 N CB 0.843 39.256 38.487 -0.123 0.000 1.180 118 N HN 0.908 nan 8.380 nan 0.000 0.505 119 K N 1.787 122.149 120.400 -0.064 0.000 2.209 119 K HA -0.109 4.213 4.320 0.003 0.000 0.204 119 K C 0.430 177.044 176.600 0.023 0.000 1.048 119 K CA 1.074 57.358 56.287 -0.005 0.000 0.940 119 K CB 0.357 32.796 32.500 -0.102 0.000 0.729 119 K HN 0.493 nan 8.250 nan 0.000 0.451 120 D N 0.802 121.197 120.400 -0.009 0.000 2.123 120 D HA -0.080 4.562 4.640 0.003 0.000 0.200 120 D C 1.854 178.157 176.300 0.005 0.000 0.976 120 D CA 0.947 54.941 54.000 -0.010 0.000 0.831 120 D CB -0.014 40.767 40.800 -0.032 0.000 0.974 120 D HN 0.123 nan 8.370 nan 0.000 0.469 121 L N -0.571 120.658 121.223 0.009 0.000 2.179 121 L HA 0.040 4.381 4.340 0.003 0.000 0.208 121 L C 0.530 177.431 176.870 0.052 0.000 1.096 121 L CA 0.361 55.213 54.840 0.021 0.000 0.779 121 L CB 0.352 42.416 42.059 0.009 0.000 0.922 121 L HN -0.017 nan 8.230 nan 0.000 0.443 122 L N 0.144 121.425 121.223 0.098 0.000 2.492 122 L HA 0.335 4.676 4.340 0.003 0.000 0.259 122 L C -1.968 175.007 176.870 0.176 0.000 1.229 122 L CA -1.229 53.683 54.840 0.119 0.000 0.903 122 L CB 0.966 43.110 42.059 0.141 0.000 1.114 122 L HN -0.275 nan 8.230 nan 0.000 0.494 123 P HA -0.088 nan 4.420 nan 0.000 0.218 123 P C -0.330 177.037 177.300 0.113 0.000 1.148 123 P CA 1.073 64.246 63.100 0.122 0.000 0.822 123 P CB 0.166 31.899 31.700 0.055 0.000 0.784 124 N N 0.719 119.431 118.700 0.020 0.000 2.479 124 N HA 0.245 4.987 4.740 0.003 0.000 0.261 124 N C -2.521 172.878 175.510 -0.185 0.000 0.979 124 N CA -1.490 51.516 53.050 -0.073 0.000 0.930 124 N CB 1.476 39.930 38.487 -0.055 0.000 1.172 124 N HN 0.133 nan 8.380 nan 0.000 0.499 125 P HA 0.254 nan 4.420 nan 0.000 0.274 125 P C -2.587 174.536 177.300 -0.294 0.000 1.231 125 P CA -0.989 61.809 63.100 -0.504 0.000 0.790 125 P CB -0.000 31.111 31.700 -0.982 0.000 0.951 126 P HA 0.158 nan 4.420 nan 0.000 0.276 126 P C 0.413 177.596 177.300 -0.194 0.000 1.230 126 P CA -0.154 62.839 63.100 -0.178 0.000 0.776 126 P CB 0.854 32.460 31.700 -0.157 0.000 0.888 127 K N 0.428 120.744 120.400 -0.140 0.000 2.361 127 K HA 0.077 4.398 4.320 0.003 0.000 0.196 127 K C 1.038 177.577 176.600 -0.101 0.000 1.039 127 K CA 0.821 57.035 56.287 -0.120 0.000 1.001 127 K CB -0.115 32.334 32.500 -0.084 0.000 0.795 127 K HN 0.670 nan 8.250 nan 0.000 0.495 128 T N -4.392 110.108 114.554 -0.089 0.000 2.907 128 T HA 0.297 4.649 4.350 0.003 0.000 0.292 128 T C 0.522 175.201 174.700 -0.036 0.000 1.043 128 T CA -0.889 61.194 62.100 -0.028 0.000 1.003 128 T CB 1.039 69.915 68.868 0.013 0.000 1.084 128 T HN 0.095 nan 8.240 nan 0.000 0.483 129 W N 0.765 122.023 121.300 -0.069 0.000 2.388 129 W HA 0.087 4.749 4.660 0.003 0.000 0.294 129 W C 2.181 178.719 176.519 0.033 0.000 1.212 129 W CA 0.963 58.258 57.345 -0.085 0.000 1.271 129 W CB -0.243 29.005 29.460 -0.354 0.000 1.126 129 W HN 0.828 nan 8.180 nan 0.000 0.535 130 E N 0.230 120.550 120.200 0.200 0.000 2.219 130 E HA -0.245 4.107 4.350 0.003 0.000 0.198 130 E C 1.784 178.541 176.600 0.261 0.000 0.998 130 E CA 1.765 58.341 56.400 0.294 0.000 0.818 130 E CB -0.429 29.364 29.700 0.155 0.000 0.741 130 E HN 0.522 nan 8.360 nan 0.000 0.477 131 E N 0.141 120.429 120.200 0.147 0.000 2.489 131 E HA 0.001 4.352 4.350 0.003 0.000 0.193 131 E C 1.625 178.257 176.600 0.054 0.000 1.057 131 E CA 0.084 56.530 56.400 0.076 0.000 0.866 131 E CB -0.036 29.677 29.700 0.021 0.000 0.916 131 E HN 0.291 nan 8.360 nan 0.000 0.500 132 I N 1.555 122.188 120.570 0.105 0.000 2.315 132 I HA -0.115 4.057 4.170 0.003 0.000 0.248 132 I C -0.568 175.501 176.117 -0.080 0.000 1.117 132 I CA 0.634 61.961 61.300 0.044 0.000 1.404 132 I CB -1.075 36.996 38.000 0.120 0.000 1.071 132 I HN 0.091 nan 8.210 nan 0.000 0.419 133 P HA -0.199 nan 4.420 nan 0.000 0.214 133 P C 1.593 178.697 177.300 -0.327 0.000 1.163 133 P CA 1.954 64.715 63.100 -0.565 0.000 0.883 133 P CB -0.035 31.476 31.700 -0.315 0.000 0.788 134 A N -0.903 121.853 122.820 -0.106 0.000 1.908 134 A HA -0.210 4.112 4.320 0.003 0.000 0.218 134 A C 2.177 179.743 177.584 -0.030 0.000 1.181 134 A CA 1.611 53.627 52.037 -0.034 0.000 0.627 134 A CB -1.706 17.294 19.000 -0.001 0.000 0.818 134 A HN 0.119 nan 8.150 nan 0.000 0.445 135 L N 0.081 121.280 121.223 -0.039 0.000 2.046 135 L HA -0.149 4.192 4.340 0.003 0.000 0.208 135 L C 2.017 178.882 176.870 -0.007 0.000 1.077 135 L CA 2.559 57.388 54.840 -0.019 0.000 0.747 135 L CB -0.706 41.341 42.059 -0.020 0.000 0.896 135 L HN 0.539 nan 8.230 nan 0.000 0.432 136 D N -0.901 119.479 120.400 -0.034 0.000 2.117 136 D HA -0.255 4.387 4.640 0.003 0.000 0.197 136 D C 2.276 178.622 176.300 0.078 0.000 0.987 136 D CA 1.317 55.337 54.000 0.033 0.000 0.829 136 D CB 0.000 40.838 40.800 0.063 0.000 0.961 136 D HN 0.239 nan 8.370 nan 0.000 0.460 137 K N 0.274 120.717 120.400 0.071 0.000 2.044 137 K HA -0.224 4.098 4.320 0.003 0.000 0.210 137 K C 1.995 178.628 176.600 0.055 0.000 1.049 137 K CA 1.631 57.972 56.287 0.091 0.000 0.927 137 K CB -0.049 32.502 32.500 0.084 0.000 0.713 137 K HN 0.224 nan 8.250 nan 0.000 0.443 138 E N 0.422 120.643 120.200 0.036 0.000 2.077 138 E HA -0.202 4.150 4.350 0.003 0.000 0.193 138 E C 2.150 178.767 176.600 0.028 0.000 0.989 138 E CA 1.362 57.778 56.400 0.027 0.000 0.800 138 E CB -0.093 29.618 29.700 0.018 0.000 0.746 138 E HN 0.323 nan 8.360 nan 0.000 0.452 139 L N 0.862 122.105 121.223 0.033 0.000 2.109 139 L HA -0.139 4.203 4.340 0.003 0.000 0.207 139 L C 2.381 179.272 176.870 0.035 0.000 1.086 139 L CA 0.768 55.627 54.840 0.033 0.000 0.760 139 L CB -0.218 41.864 42.059 0.039 0.000 0.910 139 L HN -0.011 nan 8.230 nan 0.000 0.437 140 K N 0.294 120.722 120.400 0.046 0.000 2.147 140 K HA -0.115 4.207 4.320 0.003 0.000 0.205 140 K C 2.111 178.728 176.600 0.029 0.000 1.049 140 K CA 1.396 57.708 56.287 0.042 0.000 0.936 140 K CB -0.343 32.190 32.500 0.056 0.000 0.722 140 K HN 0.283 nan 8.250 nan 0.000 0.446 141 A N 1.488 124.325 122.820 0.028 0.000 2.067 141 A HA -0.136 4.186 4.320 0.003 0.000 0.219 141 A C 1.570 179.163 177.584 0.015 0.000 1.158 141 A CA 1.291 53.340 52.037 0.020 0.000 0.661 141 A CB -0.142 18.870 19.000 0.020 0.000 0.801 141 A HN 0.255 nan 8.150 nan 0.000 0.452 142 K N -1.224 119.186 120.400 0.015 0.000 2.397 142 K HA 0.317 4.639 4.320 0.003 0.000 0.202 142 K C 0.814 177.419 176.600 0.009 0.000 1.022 142 K CA 0.363 56.656 56.287 0.010 0.000 1.141 142 K CB 0.148 32.654 32.500 0.010 0.000 0.857 142 K HN 0.540 nan 8.250 nan 0.000 0.514 143 G N 1.807 110.614 108.800 0.011 0.000 2.143 143 G HA2 -0.247 3.715 3.960 0.003 0.000 0.248 143 G HA3 -0.247 3.715 3.960 0.003 0.000 0.248 143 G C -0.035 174.871 174.900 0.010 0.000 0.991 143 G CA 0.396 45.501 45.100 0.009 0.000 0.689 143 G HN 0.131 nan 8.290 nan 0.000 0.522 144 K N -0.452 119.957 120.400 0.016 0.000 2.246 144 K HA 0.875 5.197 4.320 0.003 0.000 0.239 144 K C 0.298 176.919 176.600 0.035 0.000 1.089 144 K CA 0.043 56.341 56.287 0.019 0.000 0.892 144 K CB 1.422 33.930 32.500 0.013 0.000 1.334 144 K HN 0.761 nan 8.250 nan 0.000 0.507 145 S N -1.885 113.843 115.700 0.046 0.000 2.618 145 S HA 0.642 5.114 4.470 0.003 0.000 0.277 145 S C 0.490 175.137 174.600 0.079 0.000 1.138 145 S CA -0.277 57.964 58.200 0.068 0.000 0.844 145 S CB 1.731 64.975 63.200 0.074 0.000 1.127 145 S HN 0.532 nan 8.310 nan 0.000 0.474 146 A N 0.453 123.326 122.820 0.088 0.000 1.855 146 A HA 0.481 4.803 4.320 0.003 0.000 0.213 146 A C 0.582 178.235 177.584 0.116 0.000 1.195 146 A CA 1.183 53.270 52.037 0.085 0.000 0.610 146 A CB -0.634 18.400 19.000 0.057 0.000 0.837 146 A HN 1.219 nan 8.150 nan 0.000 0.444 147 L N -1.246 120.062 121.223 0.141 0.000 2.464 147 L HA 0.707 5.049 4.340 0.003 0.000 0.266 147 L C -1.237 175.762 176.870 0.214 0.000 0.965 147 L CA -0.155 54.798 54.840 0.188 0.000 0.833 147 L CB 1.845 44.022 42.059 0.197 0.000 1.296 147 L HN 0.316 nan 8.230 nan 0.000 0.405 148 M N 6.025 125.762 119.600 0.228 0.000 2.267 148 M HA 0.594 5.076 4.480 0.003 0.000 0.289 148 M C -1.590 174.848 176.300 0.230 0.000 1.043 148 M CA -0.450 54.944 55.300 0.157 0.000 0.928 148 M CB 1.962 34.617 32.600 0.091 0.000 1.613 148 M HN 0.620 nan 8.290 nan 0.000 0.450 149 F N 0.514 120.470 119.950 0.010 0.000 2.686 149 F HA 0.556 5.085 4.527 0.002 0.000 0.311 149 F C -0.641 175.092 175.800 -0.111 0.000 1.128 149 F CA -1.344 56.625 58.000 -0.053 0.000 0.946 149 F CB 0.825 39.862 39.000 0.061 0.000 1.336 149 F HN 0.449 nan 8.300 nan 0.000 0.457 150 N N 2.106 120.662 118.700 -0.241 0.000 2.418 150 N HA 0.073 4.815 4.740 0.003 0.000 0.277 150 N C 0.303 175.690 175.510 -0.204 0.000 1.317 150 N CA 0.208 53.040 53.050 -0.363 0.000 0.922 150 N CB 0.271 38.308 38.487 -0.750 0.000 1.194 150 N HN 0.801 nan 8.380 nan 0.000 0.485 151 L N 2.002 123.084 121.223 -0.234 0.000 2.591 151 L HA 0.055 4.397 4.340 0.003 0.000 0.228 151 L C 1.481 178.356 176.870 0.008 0.000 1.133 151 L CA 0.170 54.926 54.840 -0.140 0.000 0.880 151 L CB -0.033 41.890 42.059 -0.227 0.000 1.033 151 L HN 0.449 nan 8.230 nan 0.000 0.450 152 Q N -0.150 119.662 119.800 0.020 0.000 2.354 152 Q HA 0.115 4.457 4.340 0.003 0.000 0.203 152 Q C 0.311 176.388 176.000 0.127 0.000 0.933 152 Q CA 0.686 56.523 55.803 0.056 0.000 0.901 152 Q CB 0.403 29.163 28.738 0.036 0.000 1.007 152 Q HN 0.347 nan 8.270 nan 0.000 0.495 153 E N 1.450 121.788 120.200 0.230 0.000 2.158 153 E HA 0.168 4.520 4.350 0.003 0.000 0.271 153 E C -1.810 175.051 176.600 0.434 0.000 0.911 153 E CA -2.041 54.551 56.400 0.319 0.000 0.767 153 E CB 1.951 31.914 29.700 0.438 0.000 1.120 153 E HN -0.095 nan 8.360 nan 0.000 0.405 154 P HA -0.177 nan 4.420 nan 0.000 0.225 154 P C 1.312 178.981 177.300 0.615 0.000 1.148 154 P CA 0.815 64.193 63.100 0.463 0.000 0.779 154 P CB 0.144 32.119 31.700 0.458 0.000 0.780 155 Y N 0.620 121.087 120.300 0.278 0.000 2.151 155 Y HA -0.230 4.322 4.550 0.003 0.000 0.284 155 Y C 1.951 177.996 175.900 0.242 0.000 1.166 155 Y CA 1.755 59.961 58.100 0.177 0.000 1.163 155 Y CB -1.088 37.258 38.460 -0.189 0.000 0.974 155 Y HN -0.204 nan 8.280 nan 0.000 0.511 156 F N -0.914 119.281 119.950 0.408 0.000 2.416 156 F HA -0.061 4.467 4.527 0.003 0.000 0.296 156 F C 2.492 178.513 175.800 0.368 0.000 1.099 156 F CA 1.448 59.658 58.000 0.350 0.000 1.427 156 F CB -0.694 38.628 39.000 0.536 0.000 1.079 156 F HN 0.099 nan 8.300 nan 0.000 0.536 157 T N -3.686 111.223 114.554 0.592 0.000 3.051 157 T HA -0.143 4.209 4.350 0.003 0.000 0.255 157 T C 1.884 176.745 174.700 0.268 0.000 1.085 157 T CA -0.021 62.340 62.100 0.435 0.000 1.109 157 T CB -0.733 68.363 68.868 0.380 0.000 0.921 157 T HN 0.495 nan 8.240 nan 0.000 0.488 158 W N 2.987 124.398 121.300 0.185 0.000 2.321 158 W HA -0.078 4.584 4.660 0.004 0.000 0.306 158 W C -1.678 174.837 176.519 -0.007 0.000 1.217 158 W CA 1.172 58.595 57.345 0.130 0.000 1.257 158 W CB -1.074 28.563 29.460 0.295 0.000 1.145 158 W HN 0.290 nan 8.180 nan 0.000 0.509 159 P HA -0.224 nan 4.420 nan 0.000 0.216 159 P C 1.772 178.920 177.300 -0.254 0.000 1.150 159 P CA 1.638 64.661 63.100 -0.129 0.000 0.843 159 P CB -0.465 31.234 31.700 -0.002 0.000 0.787 160 L N -0.971 120.065 121.223 -0.311 0.000 2.072 160 L HA -0.031 4.311 4.340 0.003 0.000 0.205 160 L C 2.173 178.702 176.870 -0.569 0.000 1.079 160 L CA 1.579 56.064 54.840 -0.591 0.000 0.752 160 L CB -1.120 40.373 42.059 -0.943 0.000 0.906 160 L HN -0.149 nan 8.230 nan 0.000 0.436 161 I N -0.225 120.029 120.570 -0.526 0.000 2.286 161 I HA -0.242 3.930 4.170 0.003 0.000 0.248 161 I C 2.443 178.151 176.117 -0.682 0.000 1.115 161 I CA 1.157 62.126 61.300 -0.551 0.000 1.392 161 I CB -0.588 37.099 38.000 -0.522 0.000 1.065 161 I HN 0.342 nan 8.210 nan 0.000 0.418 162 A N 0.548 122.804 122.820 -0.940 0.000 2.067 162 A HA 0.097 4.418 4.320 0.003 0.000 0.217 162 A C 2.531 179.918 177.584 -0.329 0.000 1.156 162 A CA 1.118 52.706 52.037 -0.749 0.000 0.683 162 A CB -0.514 17.946 19.000 -0.901 0.000 0.808 162 A HN 0.380 nan 8.150 nan 0.000 0.455 163 A N 0.295 122.963 122.820 -0.253 0.000 1.873 163 A HA -0.252 4.069 4.320 0.003 0.000 0.218 163 A C 1.737 179.308 177.584 -0.022 0.000 1.193 163 A CA 2.179 54.168 52.037 -0.080 0.000 0.629 163 A CB -0.568 18.439 19.000 0.010 0.000 0.826 163 A HN 0.434 nan 8.150 nan 0.000 0.447 164 D N -2.608 117.806 120.400 0.023 0.000 2.325 164 D HA 0.347 4.989 4.640 0.003 0.000 0.225 164 D C 0.907 177.197 176.300 -0.016 0.000 1.096 164 D CA 1.071 55.069 54.000 -0.004 0.000 0.844 164 D CB 0.002 40.812 40.800 0.016 0.000 0.925 164 D HN 0.539 nan 8.370 nan 0.000 0.513 165 G N -1.258 107.526 108.800 -0.027 0.000 2.273 165 G HA2 -0.084 3.878 3.960 0.003 0.000 0.162 165 G HA3 -0.084 3.878 3.960 0.003 0.000 0.162 165 G C 0.713 175.638 174.900 0.042 0.000 1.006 165 G CA -0.262 44.854 45.100 0.028 0.000 0.704 165 G HN 0.510 nan 8.290 nan 0.000 0.487 166 G N 0.412 109.148 108.800 -0.106 0.000 2.432 166 G HA2 0.619 4.581 3.960 0.003 0.000 0.239 166 G HA3 0.619 4.581 3.960 0.003 0.000 0.239 166 G C -0.216 174.678 174.900 -0.009 0.000 1.291 166 G CA 0.687 45.673 45.100 -0.190 0.000 0.863 166 G HN 1.503 nan 8.290 nan 0.000 0.560 167 Y N -1.336 119.053 120.300 0.149 0.000 2.625 167 Y HA 0.740 5.291 4.550 0.003 0.000 0.338 167 Y C 0.599 176.705 175.900 0.343 0.000 1.123 167 Y CA -0.848 57.438 58.100 0.310 0.000 1.046 167 Y CB 0.852 39.414 38.460 0.169 0.000 1.299 167 Y HN 0.657 nan 8.280 nan 0.000 0.464 168 A N 1.365 124.364 122.820 0.298 0.000 1.903 168 A HA 0.374 4.696 4.320 0.003 0.000 0.217 168 A C -0.382 176.912 177.584 -0.484 0.000 1.387 168 A CA 0.884 52.609 52.037 -0.520 0.000 0.604 168 A CB -0.499 17.668 19.000 -1.388 0.000 1.043 168 A HN 0.560 nan 8.150 nan 0.000 0.481 169 F N -0.864 119.183 119.950 0.162 0.000 2.508 169 F HA 0.554 5.083 4.527 0.003 0.000 0.325 169 F C 0.098 176.123 175.800 0.375 0.000 1.090 169 F CA -1.142 57.022 58.000 0.274 0.000 0.945 169 F CB 1.516 40.586 39.000 0.118 0.000 1.156 169 F HN 0.030 nan 8.300 nan 0.000 0.463 170 K N 2.049 122.725 120.400 0.459 0.000 2.447 170 K HA 0.058 4.379 4.320 0.003 0.000 0.281 170 K C -1.648 175.048 176.600 0.160 0.000 1.031 170 K CA 0.264 56.602 56.287 0.085 0.000 1.019 170 K CB -0.109 32.415 32.500 0.040 0.000 0.918 170 K HN 0.563 nan 8.250 nan 0.000 0.476 171 Y N 3.683 123.917 120.300 -0.110 0.000 2.328 171 Y HA 0.378 4.930 4.550 0.003 0.000 0.333 171 Y C -1.063 174.652 175.900 -0.308 0.000 0.958 171 Y CA -0.500 57.433 58.100 -0.279 0.000 1.167 171 Y CB 1.028 39.282 38.460 -0.345 0.000 1.151 171 Y HN 0.717 nan 8.280 nan 0.000 0.470 172 E N 4.135 123.806 120.200 -0.882 0.000 2.321 172 E HA 0.179 4.531 4.350 0.003 0.000 0.278 172 E C -0.831 175.317 176.600 -0.753 0.000 0.902 172 E CA -1.050 54.934 56.400 -0.693 0.000 0.758 172 E CB 1.618 31.114 29.700 -0.341 0.000 1.213 172 E HN 0.647 nan 8.360 nan 0.000 0.426 173 N N 1.274 119.618 118.700 -0.594 0.000 2.727 173 N HA -0.236 4.506 4.740 0.003 0.000 0.249 173 N C 0.501 175.602 175.510 -0.682 0.000 1.048 173 N CA 1.668 54.494 53.050 -0.373 0.000 0.714 173 N CB -1.146 37.237 38.487 -0.174 0.000 0.959 173 N HN 0.981 nan 8.380 nan 0.000 0.544 174 G N -1.490 106.491 108.800 -1.364 0.000 2.162 174 G HA2 -0.330 3.632 3.960 0.003 0.000 0.260 174 G HA3 -0.330 3.632 3.960 0.003 0.000 0.260 174 G C -0.055 174.433 174.900 -0.688 0.000 0.976 174 G CA 0.914 45.170 45.100 -1.407 0.000 0.655 174 G HN 0.636 nan 8.290 nan 0.000 0.533 175 K N -0.741 119.223 120.400 -0.727 0.000 2.422 175 K HA 0.578 4.900 4.320 0.003 0.000 0.251 175 K C -1.090 175.289 176.600 -0.369 0.000 0.933 175 K CA -0.920 55.139 56.287 -0.381 0.000 0.798 175 K CB 1.635 33.996 32.500 -0.232 0.000 1.238 175 K HN 0.096 nan 8.250 nan 0.000 0.428 176 Y N 0.682 121.006 120.300 0.039 0.000 2.323 176 Y HA 0.118 4.669 4.550 0.003 0.000 0.331 176 Y C 0.245 176.152 175.900 0.012 0.000 1.092 176 Y CA -0.552 57.597 58.100 0.081 0.000 1.150 176 Y CB 0.939 39.434 38.460 0.059 0.000 1.200 176 Y HN 0.479 nan 8.280 nan 0.000 0.472 177 D N 4.170 124.693 120.400 0.203 0.000 2.428 177 D HA 0.112 4.754 4.640 0.003 0.000 0.221 177 D C 0.844 177.272 176.300 0.214 0.000 1.123 177 D CA -0.337 53.751 54.000 0.147 0.000 0.869 177 D CB 0.391 41.259 40.800 0.115 0.000 1.032 177 D HN 0.635 nan 8.370 nan 0.000 0.506 178 I N 0.510 121.136 120.570 0.093 0.000 2.916 178 I HA -0.058 4.114 4.170 0.003 0.000 0.267 178 I C 1.288 177.539 176.117 0.223 0.000 1.263 178 I CA 0.456 61.785 61.300 0.048 0.000 1.471 178 I CB -0.009 37.857 38.000 -0.223 0.000 1.089 178 I HN 0.051 nan 8.210 nan 0.000 0.468 179 K N 0.675 121.182 120.400 0.177 0.000 2.365 179 K HA 0.008 4.330 4.320 0.003 0.000 0.197 179 K C 0.184 176.905 176.600 0.200 0.000 1.042 179 K CA 0.377 56.763 56.287 0.165 0.000 0.987 179 K CB -0.004 32.562 32.500 0.110 0.000 0.779 179 K HN 0.283 nan 8.250 nan 0.000 0.484 180 D N 1.571 122.128 120.400 0.261 0.000 2.472 180 D HA 0.100 4.742 4.640 0.003 0.000 0.234 180 D C -0.880 175.637 176.300 0.362 0.000 1.088 180 D CA -0.524 53.640 54.000 0.272 0.000 0.882 180 D CB 0.962 41.912 40.800 0.249 0.000 1.037 180 D HN -0.120 nan 8.370 nan 0.000 0.520 181 V N 1.062 121.104 119.914 0.213 0.000 2.732 181 V HA 0.927 5.049 4.120 0.003 0.000 0.310 181 V C 0.817 176.781 176.094 -0.217 0.000 1.053 181 V CA -0.648 61.676 62.300 0.039 0.000 0.957 181 V CB 1.817 33.618 31.823 -0.037 0.000 1.018 181 V HN 0.421 nan 8.190 nan 0.000 0.452 182 G N 1.119 109.514 108.800 -0.675 0.000 4.144 182 G HA2 0.354 4.316 3.960 0.003 0.000 0.297 182 G HA3 0.354 4.316 3.960 0.003 0.000 0.297 182 G C 0.550 175.170 174.900 -0.467 0.000 1.090 182 G CA 0.537 44.899 45.100 -1.231 0.000 0.870 182 G HN 1.450 nan 8.290 nan 0.000 0.532 183 V N -3.105 116.711 119.914 -0.163 0.000 3.623 183 V HA 0.261 4.382 4.120 0.003 0.000 0.271 183 V C 0.731 176.803 176.094 -0.036 0.000 1.248 183 V CA 1.159 63.466 62.300 0.011 0.000 1.156 183 V CB 0.538 32.418 31.823 0.095 0.000 0.870 183 V HN 0.131 nan 8.190 nan 0.000 0.453 184 D N 1.204 121.558 120.400 -0.077 0.000 2.740 184 D HA 0.178 4.819 4.640 0.003 0.000 0.301 184 D C 0.287 176.558 176.300 -0.049 0.000 1.408 184 D CA -0.249 53.724 54.000 -0.046 0.000 0.808 184 D CB 0.002 40.789 40.800 -0.022 0.000 1.128 184 D HN 0.730 nan 8.370 nan 0.000 0.465 185 N N -0.676 117.977 118.700 -0.078 0.000 2.448 185 N HA 0.392 5.134 4.740 0.003 0.000 0.274 185 N C 1.329 176.823 175.510 -0.025 0.000 1.239 185 N CA -0.101 52.923 53.050 -0.045 0.000 0.982 185 N CB 0.319 38.778 38.487 -0.046 0.000 1.199 185 N HN -0.141 nan 8.380 nan 0.000 0.576 186 A N -0.567 122.250 122.820 -0.004 0.000 1.940 186 A HA 0.002 4.324 4.320 0.003 0.000 0.219 186 A C 1.986 179.573 177.584 0.005 0.000 1.176 186 A CA 1.954 53.994 52.037 0.004 0.000 0.631 186 A CB -1.686 17.319 19.000 0.008 0.000 0.814 186 A HN 0.804 nan 8.150 nan 0.000 0.446 187 G N -0.649 108.149 108.800 -0.004 0.000 2.402 187 G HA2 0.039 4.000 3.960 0.003 0.000 0.216 187 G HA3 0.039 4.000 3.960 0.003 0.000 0.216 187 G C 1.749 176.630 174.900 -0.031 0.000 1.162 187 G CA 1.377 46.475 45.100 -0.003 0.000 0.777 187 G HN 0.775 nan 8.290 nan 0.000 0.539 188 A N 1.024 123.796 122.820 -0.080 0.000 1.877 188 A HA -0.004 4.318 4.320 0.003 0.000 0.216 188 A C 2.302 179.844 177.584 -0.070 0.000 1.186 188 A CA 2.012 53.976 52.037 -0.120 0.000 0.620 188 A CB -0.394 18.537 19.000 -0.115 0.000 0.822 188 A HN 0.370 nan 8.150 nan 0.000 0.443 189 K N -0.157 120.224 120.400 -0.031 0.000 2.063 189 K HA -0.106 4.216 4.320 0.003 0.000 0.208 189 K C 2.294 178.907 176.600 0.021 0.000 1.048 189 K CA 1.259 57.542 56.287 -0.007 0.000 0.928 189 K CB -0.372 32.131 32.500 0.005 0.000 0.713 189 K HN 0.451 nan 8.250 nan 0.000 0.442 190 A N 1.187 124.045 122.820 0.065 0.000 1.877 190 A HA -0.105 4.216 4.320 0.003 0.000 0.216 190 A C 2.463 180.140 177.584 0.155 0.000 1.186 190 A CA 1.991 54.137 52.037 0.181 0.000 0.620 190 A CB -1.318 17.829 19.000 0.245 0.000 0.822 190 A HN 0.434 nan 8.150 nan 0.000 0.443 191 G N -0.432 108.355 108.800 -0.022 0.000 2.421 191 G HA2 -0.128 3.833 3.960 0.003 0.000 0.216 191 G HA3 -0.128 3.833 3.960 0.003 0.000 0.216 191 G C 1.480 176.185 174.900 -0.325 0.000 1.171 191 G CA 1.226 46.055 45.100 -0.452 0.000 0.775 191 G HN 0.467 nan 8.290 nan 0.000 0.543 192 L N 0.978 122.103 121.223 -0.163 0.000 2.109 192 L HA 0.074 4.416 4.340 0.003 0.000 0.207 192 L C 2.873 179.709 176.870 -0.057 0.000 1.086 192 L CA 2.249 57.029 54.840 -0.100 0.000 0.760 192 L CB -0.931 41.095 42.059 -0.055 0.000 0.910 192 L HN 0.173 nan 8.230 nan 0.000 0.437 193 T N -0.609 113.933 114.554 -0.020 0.000 2.720 193 T HA -0.240 4.111 4.350 0.003 0.000 0.268 193 T C 1.659 176.367 174.700 0.013 0.000 1.037 193 T CA 1.954 64.061 62.100 0.011 0.000 1.144 193 T CB -0.566 68.334 68.868 0.053 0.000 0.864 193 T HN 0.367 nan 8.240 nan 0.000 0.444 194 F N 1.246 121.118 119.950 -0.129 0.000 2.134 194 F HA -0.036 4.492 4.527 0.002 0.000 0.299 194 F C 1.962 177.686 175.800 -0.127 0.000 1.097 194 F CA 0.739 58.656 58.000 -0.139 0.000 1.264 194 F CB -0.358 38.422 39.000 -0.366 0.000 1.001 194 F HN 0.030 nan 8.300 nan 0.000 0.479 195 L N -0.250 120.944 121.223 -0.048 0.000 2.017 195 L HA -0.146 4.195 4.340 0.003 0.000 0.208 195 L C 2.244 179.080 176.870 -0.058 0.000 1.073 195 L CA 1.618 56.437 54.840 -0.036 0.000 0.745 195 L CB -0.938 41.103 42.059 -0.030 0.000 0.894 195 L HN 0.031 nan 8.230 nan 0.000 0.432 196 V N -0.116 119.762 119.914 -0.061 0.000 2.343 196 V HA -0.288 3.834 4.120 0.003 0.000 0.247 196 V C 2.243 178.292 176.094 -0.076 0.000 1.051 196 V CA 1.922 64.189 62.300 -0.055 0.000 1.036 196 V CB -0.843 30.956 31.823 -0.039 0.000 0.654 196 V HN 0.455 nan 8.190 nan 0.000 0.451 197 D N 0.028 120.360 120.400 -0.113 0.000 2.144 197 D HA -0.121 4.521 4.640 0.003 0.000 0.199 197 D C 2.145 178.364 176.300 -0.135 0.000 0.984 197 D CA 1.056 54.976 54.000 -0.134 0.000 0.834 197 D CB -0.222 40.471 40.800 -0.179 0.000 0.955 197 D HN 0.342 nan 8.370 nan 0.000 0.465 198 L N 0.370 121.492 121.223 -0.169 0.000 2.079 198 L HA -0.157 4.185 4.340 0.003 0.000 0.210 198 L C 2.440 179.309 176.870 -0.001 0.000 1.081 198 L CA 0.769 55.595 54.840 -0.023 0.000 0.752 198 L CB -0.244 41.831 42.059 0.026 0.000 0.896 198 L HN 0.050 nan 8.230 nan 0.000 0.433 199 I N -0.499 120.048 120.570 -0.040 0.000 2.233 199 I HA -0.270 3.902 4.170 0.003 0.000 0.243 199 I C 2.485 178.555 176.117 -0.079 0.000 1.093 199 I CA 1.240 62.509 61.300 -0.052 0.000 1.380 199 I CB -0.293 37.678 38.000 -0.048 0.000 1.067 199 I HN 0.160 nan 8.210 nan 0.000 0.413 200 K N 0.766 121.120 120.400 -0.076 0.000 2.103 200 K HA -0.144 4.177 4.320 0.003 0.000 0.207 200 K C 1.243 177.774 176.600 -0.115 0.000 1.048 200 K CA 1.245 57.485 56.287 -0.079 0.000 0.930 200 K CB -0.219 32.244 32.500 -0.061 0.000 0.716 200 K HN 0.295 nan 8.250 nan 0.000 0.444 201 N N 1.045 119.650 118.700 -0.157 0.000 2.370 201 N HA 0.006 4.748 4.740 0.003 0.000 0.198 201 N C -0.653 174.513 175.510 -0.574 0.000 1.156 201 N CA 0.319 53.199 53.050 -0.283 0.000 0.839 201 N CB 0.485 38.869 38.487 -0.172 0.000 0.989 201 N HN 0.106 nan 8.380 nan 0.000 0.468 202 K N 0.142 120.332 120.400 -0.350 0.000 3.096 202 K HA -0.183 4.139 4.320 0.003 0.000 0.266 202 K C -0.242 176.177 176.600 -0.303 0.000 1.043 202 K CA 0.441 56.563 56.287 -0.274 0.000 0.758 202 K CB -1.294 31.087 32.500 -0.199 0.000 1.260 202 K HN 0.469 nan 8.250 nan 0.000 0.481 203 H N -1.296 117.770 119.070 -0.007 0.000 2.648 203 H HA 0.291 4.849 4.556 0.002 0.000 0.265 203 H C 0.884 176.228 175.328 0.027 0.000 0.961 203 H CA 0.484 56.542 56.048 0.016 0.000 1.185 203 H CB 0.441 30.216 29.762 0.023 0.000 1.449 203 H HN 0.239 nan 8.280 nan 0.000 0.523 204 M N 0.308 119.957 119.600 0.081 0.000 2.644 204 M HA 0.277 4.759 4.480 0.003 0.000 0.273 204 M C -1.055 175.233 176.300 -0.021 0.000 1.253 204 M CA -0.732 54.586 55.300 0.031 0.000 0.852 204 M CB 2.693 35.308 32.600 0.025 0.000 1.708 204 M HN -0.138 nan 8.290 nan 0.000 0.471 205 N N 0.183 118.858 118.700 -0.042 0.000 2.321 205 N HA 0.484 5.225 4.740 0.003 0.000 0.299 205 N C 0.166 175.636 175.510 -0.067 0.000 1.048 205 N CA -0.204 52.817 53.050 -0.048 0.000 0.836 205 N CB 2.078 40.542 38.487 -0.039 0.000 1.269 205 N HN 0.827 nan 8.380 nan 0.000 0.486 206 A N 1.134 123.920 122.820 -0.057 0.000 2.019 206 A HA -0.180 4.142 4.320 0.003 0.000 0.219 206 A C 1.302 178.852 177.584 -0.056 0.000 1.164 206 A CA 1.499 53.501 52.037 -0.058 0.000 0.644 206 A CB -0.251 18.724 19.000 -0.042 0.000 0.805 206 A HN 0.750 nan 8.150 nan 0.000 0.449 207 D N -0.769 119.603 120.400 -0.047 0.000 2.349 207 D HA -0.013 4.628 4.640 0.003 0.000 0.224 207 D C 0.027 176.298 176.300 -0.048 0.000 1.029 207 D CA 0.480 54.456 54.000 -0.039 0.000 0.879 207 D CB -1.121 39.664 40.800 -0.025 0.000 0.906 207 D HN 0.157 nan 8.370 nan 0.000 0.528 208 T N 2.630 117.139 114.554 -0.074 0.000 2.831 208 T HA 0.155 4.506 4.350 0.003 0.000 0.291 208 T C 0.125 174.765 174.700 -0.099 0.000 0.981 208 T CA 0.098 62.144 62.100 -0.090 0.000 1.174 208 T CB 0.678 69.468 68.868 -0.131 0.000 0.929 208 T HN 0.392 nan 8.240 nan 0.000 0.532 209 D N 1.887 122.249 120.400 -0.062 0.000 2.666 209 D HA 0.126 4.767 4.640 0.003 0.000 0.252 209 D C 1.067 177.347 176.300 -0.033 0.000 1.143 209 D CA -0.919 53.059 54.000 -0.036 0.000 1.096 209 D CB 0.151 40.959 40.800 0.014 0.000 1.260 209 D HN 0.334 nan 8.370 nan 0.000 0.633 210 Y N 0.445 120.685 120.300 -0.101 0.000 2.163 210 Y HA -0.186 4.366 4.550 0.003 0.000 0.288 210 Y C 2.698 178.587 175.900 -0.018 0.000 1.136 210 Y CA 3.186 61.232 58.100 -0.090 0.000 1.147 210 Y CB -0.263 38.173 38.460 -0.039 0.000 0.987 210 Y HN 0.448 nan 8.280 nan 0.000 0.509 211 S N -0.163 115.662 115.700 0.209 0.000 2.368 211 S HA -0.216 4.256 4.470 0.003 0.000 0.224 211 S C 2.022 176.649 174.600 0.044 0.000 1.029 211 S CA 1.581 59.870 58.200 0.148 0.000 0.988 211 S CB -1.096 62.183 63.200 0.132 0.000 0.838 211 S HN 0.520 nan 8.310 nan 0.000 0.462 212 I N 2.415 122.996 120.570 0.018 0.000 2.179 212 I HA -0.167 4.005 4.170 0.003 0.000 0.242 212 I C 3.119 179.228 176.117 -0.013 0.000 1.088 212 I CA 1.295 62.596 61.300 0.001 0.000 1.357 212 I CB -0.680 37.313 38.000 -0.010 0.000 1.051 212 I HN 0.445 nan 8.210 nan 0.000 0.409 213 A N 0.113 122.900 122.820 -0.056 0.000 1.902 213 A HA -0.267 4.054 4.320 0.003 0.000 0.217 213 A C 2.311 179.873 177.584 -0.036 0.000 1.181 213 A CA 1.945 53.952 52.037 -0.050 0.000 0.623 213 A CB -0.666 18.273 19.000 -0.101 0.000 0.818 213 A HN 0.515 nan 8.150 nan 0.000 0.443 214 E N -0.097 120.026 120.200 -0.128 0.000 2.051 214 E HA -0.129 4.223 4.350 0.003 0.000 0.192 214 E C 2.135 178.761 176.600 0.043 0.000 0.991 214 E CA 1.125 57.478 56.400 -0.078 0.000 0.799 214 E CB -0.278 29.345 29.700 -0.128 0.000 0.748 214 E HN 0.511 nan 8.360 nan 0.000 0.449 215 A N 1.198 124.039 122.820 0.035 0.000 1.902 215 A HA -0.079 4.243 4.320 0.003 0.000 0.217 215 A C 2.406 180.014 177.584 0.040 0.000 1.181 215 A CA 1.816 53.878 52.037 0.043 0.000 0.623 215 A CB -0.802 18.219 19.000 0.036 0.000 0.818 215 A HN 0.430 nan 8.150 nan 0.000 0.443 216 A N -1.275 121.572 122.820 0.046 0.000 1.902 216 A HA -0.055 4.267 4.320 0.003 0.000 0.217 216 A C 2.078 179.695 177.584 0.055 0.000 1.181 216 A CA 1.631 53.694 52.037 0.044 0.000 0.623 216 A CB -0.703 18.327 19.000 0.050 0.000 0.818 216 A HN 0.656 nan 8.150 nan 0.000 0.443 217 F N 1.351 121.288 119.950 -0.021 0.000 2.146 217 F HA -0.141 4.388 4.527 0.003 0.000 0.298 217 F C 1.791 177.575 175.800 -0.027 0.000 1.096 217 F CA 1.933 59.921 58.000 -0.020 0.000 1.275 217 F CB -0.143 38.837 39.000 -0.032 0.000 1.008 217 F HN 0.216 nan 8.300 nan 0.000 0.480 218 N N 0.404 119.148 118.700 0.073 0.000 2.396 218 N HA -0.082 4.660 4.740 0.003 0.000 0.180 218 N C 1.157 176.628 175.510 -0.065 0.000 1.028 218 N CA 0.954 54.005 53.050 0.001 0.000 0.893 218 N CB -0.283 38.245 38.487 0.068 0.000 0.967 218 N HN 0.356 nan 8.380 nan 0.000 0.440 219 K N -0.352 120.011 120.400 -0.061 0.000 2.404 219 K HA 0.199 4.521 4.320 0.003 0.000 0.194 219 K C 0.572 177.116 176.600 -0.093 0.000 1.023 219 K CA 0.179 56.432 56.287 -0.057 0.000 1.094 219 K CB 0.418 32.903 32.500 -0.025 0.000 0.841 219 K HN 0.138 nan 8.250 nan 0.000 0.523 220 G N 1.937 110.634 108.800 -0.172 0.000 2.160 220 G HA2 -0.301 3.661 3.960 0.003 0.000 0.251 220 G HA3 -0.301 3.661 3.960 0.003 0.000 0.251 220 G C 0.401 175.225 174.900 -0.126 0.000 1.008 220 G CA 0.533 45.514 45.100 -0.198 0.000 0.724 220 G HN 0.473 nan 8.290 nan 0.000 0.514 221 E N -1.069 119.078 120.200 -0.088 0.000 2.250 221 E HA 0.150 4.502 4.350 0.003 0.000 0.192 221 E C 1.207 177.801 176.600 -0.010 0.000 0.986 221 E CA 0.985 57.364 56.400 -0.035 0.000 0.849 221 E CB 0.448 30.140 29.700 -0.013 0.000 0.797 221 E HN 0.356 nan 8.360 nan 0.000 0.482 222 T N -1.529 113.023 114.554 -0.003 0.000 2.907 222 T HA 0.511 4.862 4.350 0.003 0.000 0.292 222 T C 0.277 175.021 174.700 0.072 0.000 1.043 222 T CA -0.197 61.941 62.100 0.064 0.000 1.003 222 T CB 1.738 70.683 68.868 0.128 0.000 1.084 222 T HN -0.025 nan 8.240 nan 0.000 0.483 223 A N 3.475 126.370 122.820 0.126 0.000 2.021 223 A HA 0.466 4.787 4.320 0.003 0.000 0.216 223 A C 0.774 178.580 177.584 0.371 0.000 1.163 223 A CA 0.628 52.761 52.037 0.160 0.000 0.676 223 A CB -0.140 18.932 19.000 0.121 0.000 0.818 223 A HN 0.730 nan 8.150 nan 0.000 0.453 224 M N -1.924 117.903 119.600 0.379 0.000 2.531 224 M HA 0.463 4.945 4.480 0.003 0.000 0.286 224 M C -0.686 175.729 176.300 0.192 0.000 1.232 224 M CA -0.257 55.231 55.300 0.314 0.000 0.877 224 M CB 2.513 35.193 32.600 0.133 0.000 1.726 224 M HN 0.070 nan 8.290 nan 0.000 0.463 225 T N 0.991 115.490 114.554 -0.091 0.000 2.812 225 T HA 0.798 5.150 4.350 0.003 0.000 0.294 225 T C -1.914 172.715 174.700 -0.118 0.000 1.159 225 T CA -0.553 61.488 62.100 -0.098 0.000 1.008 225 T CB 1.487 70.201 68.868 -0.257 0.000 1.289 225 T HN 0.578 nan 8.240 nan 0.000 0.514 226 I N 3.444 124.007 120.570 -0.012 0.000 2.418 226 I HA 0.552 4.723 4.170 0.003 0.000 0.287 226 I C -0.255 175.963 176.117 0.168 0.000 1.008 226 I CA -0.728 60.565 61.300 -0.012 0.000 1.104 226 I CB 1.671 39.575 38.000 -0.160 0.000 1.264 226 I HN 0.491 nan 8.210 nan 0.000 0.438 227 N N 2.896 121.633 118.700 0.061 0.000 3.116 227 N HA 0.509 5.251 4.740 0.003 0.000 0.244 227 N C -0.830 174.519 175.510 -0.269 0.000 1.485 227 N CA -0.351 52.743 53.050 0.073 0.000 0.884 227 N CB 2.374 40.840 38.487 -0.034 0.000 1.415 227 N HN 0.639 nan 8.380 nan 0.000 0.524 228 G N 0.110 108.399 108.800 -0.851 0.000 2.531 228 G HA2 0.434 4.396 3.960 0.003 0.000 0.313 228 G HA3 0.434 4.396 3.960 0.003 0.000 0.313 228 G C -1.856 171.998 174.900 -1.744 0.000 1.238 228 G CA -1.019 43.129 45.100 -1.588 0.000 0.994 228 G HN 0.341 nan 8.290 nan 0.000 0.493 229 P HA -0.113 nan 4.420 nan 0.000 0.216 229 P C 1.431 177.865 177.300 -1.443 0.000 1.150 229 P CA 1.705 63.535 63.100 -2.117 0.000 0.837 229 P CB -0.026 30.927 31.700 -1.244 0.000 0.786 230 W N 0.045 121.017 121.300 -0.546 0.000 2.364 230 W HA -0.059 4.603 4.660 0.003 0.000 0.281 230 W C 1.897 178.300 176.519 -0.194 0.000 1.219 230 W CA 1.020 58.192 57.345 -0.288 0.000 1.220 230 W CB -1.997 27.362 29.460 -0.168 0.000 1.127 230 W HN -0.138 nan 8.180 nan 0.000 0.556 231 A N 0.236 122.767 122.820 -0.481 0.000 2.119 231 A HA -0.010 4.312 4.320 0.003 0.000 0.216 231 A C 1.577 179.128 177.584 -0.055 0.000 1.152 231 A CA 0.949 52.900 52.037 -0.144 0.000 0.708 231 A CB -1.201 17.678 19.000 -0.201 0.000 0.805 231 A HN 0.452 nan 8.150 nan 0.000 0.460 232 W N 1.149 122.370 121.300 -0.132 0.000 2.374 232 W HA -0.139 4.522 4.660 0.003 0.000 0.288 232 W C 2.583 179.068 176.519 -0.057 0.000 1.218 232 W CA 1.116 58.383 57.345 -0.130 0.000 1.245 232 W CB -1.527 27.938 29.460 0.007 0.000 1.126 232 W HN 0.555 nan 8.180 nan 0.000 0.545 233 S N 0.442 116.256 115.700 0.189 0.000 2.383 233 S HA -0.158 4.314 4.470 0.003 0.000 0.227 233 S C 1.593 176.249 174.600 0.093 0.000 1.026 233 S CA 1.222 59.507 58.200 0.142 0.000 0.981 233 S CB -0.728 62.535 63.200 0.105 0.000 0.818 233 S HN 0.113 nan 8.310 nan 0.000 0.472 234 N N 1.967 120.712 118.700 0.075 0.000 2.244 234 N HA 0.142 4.884 4.740 0.003 0.000 0.183 234 N C 1.608 177.145 175.510 0.044 0.000 1.016 234 N CA 1.152 54.239 53.050 0.062 0.000 0.866 234 N CB -0.494 38.040 38.487 0.077 0.000 0.980 234 N HN 0.535 nan 8.380 nan 0.000 0.430 235 I N 0.687 121.257 120.570 0.000 0.000 2.353 235 I HA -0.176 3.995 4.170 0.003 0.000 0.248 235 I C 1.405 177.536 176.117 0.023 0.000 1.119 235 I CA 0.849 62.106 61.300 -0.072 0.000 1.417 235 I CB -0.194 37.541 38.000 -0.442 0.000 1.078 235 I HN -0.068 nan 8.210 nan 0.000 0.421 236 D N 0.838 121.299 120.400 0.102 0.000 2.104 236 D HA -0.161 4.481 4.640 0.003 0.000 0.194 236 D C 2.217 178.579 176.300 0.105 0.000 0.994 236 D CA 1.707 55.812 54.000 0.175 0.000 0.830 236 D CB -0.469 40.435 40.800 0.174 0.000 0.959 236 D HN 0.248 nan 8.370 nan 0.000 0.452 237 T N 0.185 114.784 114.554 0.076 0.000 2.833 237 T HA -0.129 4.223 4.350 0.003 0.000 0.269 237 T C 2.058 176.784 174.700 0.043 0.000 1.054 237 T CA 1.528 63.660 62.100 0.054 0.000 1.135 237 T CB -0.222 68.673 68.868 0.046 0.000 0.869 237 T HN 0.238 nan 8.240 nan 0.000 0.466 238 S N 0.930 116.656 115.700 0.042 0.000 2.453 238 S HA -0.074 4.397 4.470 0.003 0.000 0.231 238 S C 1.015 175.628 174.600 0.021 0.000 1.005 238 S CA 0.604 58.819 58.200 0.024 0.000 0.949 238 S CB -0.213 62.995 63.200 0.013 0.000 0.774 238 S HN 0.335 nan 8.310 nan 0.000 0.510 239 K N -0.494 119.933 120.400 0.045 0.000 3.407 239 K HA -0.106 4.216 4.320 0.003 0.000 0.312 239 K C -0.141 176.478 176.600 0.031 0.000 1.302 239 K CA 0.738 57.050 56.287 0.041 0.000 0.931 239 K CB -3.038 29.474 32.500 0.018 0.000 1.257 239 K HN 0.475 nan 8.250 nan 0.000 0.454 240 V N 2.269 122.201 119.914 0.030 0.000 2.673 240 V HA -0.011 4.110 4.120 0.003 0.000 0.303 240 V C 1.078 177.230 176.094 0.097 0.000 1.046 240 V CA -0.258 62.038 62.300 -0.005 0.000 1.126 240 V CB 0.909 32.663 31.823 -0.115 0.000 0.934 240 V HN 0.253 nan 8.190 nan 0.000 0.487 241 N N 4.936 123.649 118.700 0.022 0.000 2.415 241 N HA 0.195 4.936 4.740 0.003 0.000 0.250 241 N C -0.852 174.657 175.510 -0.003 0.000 1.127 241 N CA -0.242 52.803 53.050 -0.008 0.000 0.945 241 N CB 0.032 38.484 38.487 -0.058 0.000 1.196 241 N HN 0.578 nan 8.380 nan 0.000 0.499 242 Y N 0.620 120.844 120.300 -0.126 0.000 2.549 242 Y HA 0.875 5.427 4.550 0.003 0.000 0.339 242 Y C 0.271 175.960 175.900 -0.352 0.000 1.053 242 Y CA -1.544 56.451 58.100 -0.175 0.000 1.105 242 Y CB 0.824 39.317 38.460 0.054 0.000 1.258 242 Y HN 0.295 nan 8.280 nan 0.000 0.478 243 G N 0.729 109.175 108.800 -0.590 0.000 2.453 243 G HA2 0.592 4.553 3.960 0.003 0.000 0.323 243 G HA3 0.592 4.553 3.960 0.003 0.000 0.323 243 G C -1.999 172.799 174.900 -0.170 0.000 1.198 243 G CA -1.133 43.611 45.100 -0.592 0.000 0.959 243 G HN 0.671 nan 8.290 nan 0.000 0.482 244 V N 0.606 120.474 119.914 -0.077 0.000 2.444 244 V HA 0.750 4.872 4.120 0.003 0.000 0.294 244 V C 0.241 176.372 176.094 0.062 0.000 1.022 244 V CA -0.425 61.883 62.300 0.012 0.000 0.850 244 V CB 1.230 32.960 31.823 -0.155 0.000 0.992 244 V HN 0.943 nan 8.190 nan 0.000 0.426 245 T N 2.744 117.361 114.554 0.105 0.000 2.696 245 T HA 0.513 4.865 4.350 0.003 0.000 0.291 245 T C -0.846 173.854 174.700 0.000 0.000 1.095 245 T CA -0.327 61.803 62.100 0.049 0.000 1.026 245 T CB 1.975 70.868 68.868 0.042 0.000 1.390 245 T HN 0.494 nan 8.240 nan 0.000 0.513 246 V N 2.931 122.827 119.914 -0.029 0.000 2.763 246 V HA 0.347 4.469 4.120 0.003 0.000 0.306 246 V C 0.232 176.280 176.094 -0.076 0.000 1.059 246 V CA 0.012 62.289 62.300 -0.039 0.000 1.138 246 V CB -0.042 31.757 31.823 -0.040 0.000 0.940 246 V HN 0.709 nan 8.190 nan 0.000 0.489 247 L N 8.223 129.407 121.223 -0.064 0.000 2.467 247 L HA 0.296 4.638 4.340 0.003 0.000 0.270 247 L C -1.933 174.863 176.870 -0.123 0.000 1.205 247 L CA -1.400 53.378 54.840 -0.103 0.000 0.828 247 L CB 0.321 42.364 42.059 -0.027 0.000 1.101 247 L HN 0.558 nan 8.230 nan 0.000 0.479 248 P HA 0.090 nan 4.420 nan 0.000 0.272 248 P C -0.620 176.700 177.300 0.032 0.000 1.230 248 P CA -0.494 62.456 63.100 -0.250 0.000 0.788 248 P CB 0.443 31.770 31.700 -0.623 0.000 0.949 249 T N -1.145 113.451 114.554 0.071 0.000 2.882 249 T HA 0.522 4.874 4.350 0.003 0.000 0.287 249 T C -0.716 174.172 174.700 0.312 0.000 1.014 249 T CA -0.313 61.876 62.100 0.148 0.000 1.049 249 T CB 0.192 69.085 68.868 0.042 0.000 1.001 249 T HN 0.231 nan 8.240 nan 0.000 0.525 250 F N 1.325 121.293 119.950 0.031 0.000 2.539 250 F HA 0.485 5.013 4.527 0.002 0.000 0.318 250 F C 0.400 176.125 175.800 -0.125 0.000 1.135 250 F CA -1.384 56.549 58.000 -0.112 0.000 0.915 250 F CB 1.386 40.200 39.000 -0.309 0.000 1.176 250 F HN 0.889 nan 8.300 nan 0.000 0.440 251 K N 4.488 124.409 120.400 -0.798 0.000 3.012 251 K HA -0.201 4.120 4.320 0.003 0.000 0.259 251 K C 0.908 177.334 176.600 -0.289 0.000 0.989 251 K CA 0.925 56.846 56.287 -0.611 0.000 0.728 251 K CB -1.649 30.363 32.500 -0.813 0.000 1.260 251 K HN 1.457 nan 8.250 nan 0.000 0.480 252 G N -0.380 108.315 108.800 -0.176 0.000 2.184 252 G HA2 -0.347 3.615 3.960 0.003 0.000 0.264 252 G HA3 -0.347 3.615 3.960 0.003 0.000 0.264 252 G C -0.120 174.741 174.900 -0.066 0.000 0.975 252 G CA 0.795 45.837 45.100 -0.096 0.000 0.642 252 G HN 0.453 nan 8.290 nan 0.000 0.536 253 Q N 0.453 120.215 119.800 -0.063 0.000 2.309 253 Q HA 0.480 4.822 4.340 0.003 0.000 0.264 253 Q C -2.594 173.415 176.000 0.015 0.000 1.008 253 Q CA -2.248 53.538 55.803 -0.029 0.000 0.853 253 Q CB 2.410 31.122 28.738 -0.044 0.000 1.314 253 Q HN 0.131 nan 8.270 nan 0.000 0.448 254 P HA -0.022 nan 4.420 nan 0.000 0.266 254 P C -0.697 176.626 177.300 0.038 0.000 1.195 254 P CA 0.161 63.277 63.100 0.026 0.000 0.768 254 P CB 0.586 32.291 31.700 0.009 0.000 0.838 255 S N 2.319 118.065 115.700 0.076 0.000 2.562 255 S HA 0.097 4.569 4.470 0.003 0.000 0.281 255 S C 0.378 174.979 174.600 0.001 0.000 1.333 255 S CA -0.116 58.122 58.200 0.064 0.000 1.052 255 S CB -0.060 63.243 63.200 0.172 0.000 0.884 255 S HN 0.276 nan 8.310 nan 0.000 0.506 256 K N 3.397 123.761 120.400 -0.059 0.000 2.562 256 K HA 0.272 4.594 4.320 0.003 0.000 0.206 256 K C -2.668 173.904 176.600 -0.047 0.000 1.033 256 K CA -1.743 54.505 56.287 -0.064 0.000 1.029 256 K CB 1.038 33.475 32.500 -0.105 0.000 1.393 256 K HN 0.391 nan 8.250 nan 0.000 0.539 257 P HA 0.034 nan 4.420 nan 0.000 0.271 257 P C -0.522 176.862 177.300 0.141 0.000 1.218 257 P CA -0.294 62.835 63.100 0.049 0.000 0.780 257 P CB 0.516 32.209 31.700 -0.012 0.000 0.901 258 F N 1.538 121.629 119.950 0.235 0.000 2.504 258 F HA 0.082 4.611 4.527 0.003 0.000 0.369 258 F C 0.695 176.626 175.800 0.220 0.000 1.082 258 F CA -0.097 58.053 58.000 0.250 0.000 1.216 258 F CB 0.408 39.606 39.000 0.330 0.000 1.108 258 F HN -0.002 nan 8.300 nan 0.000 0.554 259 V N 4.015 124.195 119.914 0.444 0.000 2.465 259 V HA 0.597 4.719 4.120 0.003 0.000 0.279 259 V C 0.528 176.849 176.094 0.379 0.000 1.045 259 V CA -0.555 61.933 62.300 0.313 0.000 0.938 259 V CB 1.019 32.927 31.823 0.142 0.000 0.986 259 V HN 0.865 nan 8.190 nan 0.000 0.467 260 G N 3.134 112.140 108.800 0.344 0.000 2.448 260 G HA2 0.590 4.552 3.960 0.003 0.000 0.324 260 G HA3 0.590 4.552 3.960 0.003 0.000 0.324 260 G C -1.171 173.899 174.900 0.282 0.000 1.203 260 G CA -0.498 44.791 45.100 0.316 0.000 0.954 260 G HN 0.525 nan 8.290 nan 0.000 0.480 261 V N 3.127 123.259 119.914 0.364 0.000 2.311 261 V HA 0.201 4.322 4.120 0.003 0.000 0.275 261 V C 0.190 176.315 176.094 0.052 0.000 1.022 261 V CA -0.720 61.671 62.300 0.151 0.000 0.830 261 V CB 0.924 32.746 31.823 -0.001 0.000 1.012 261 V HN 0.703 nan 8.190 nan 0.000 0.452 262 L N 5.889 127.116 121.223 0.007 0.000 2.559 262 L HA 0.309 4.651 4.340 0.003 0.000 0.274 262 L C 0.339 177.201 176.870 -0.014 0.000 1.205 262 L CA 1.391 56.202 54.840 -0.049 0.000 0.907 262 L CB 0.504 42.566 42.059 0.005 0.000 1.153 262 L HN 0.721 nan 8.230 nan 0.000 0.490 263 S N 3.218 118.865 115.700 -0.088 0.000 2.569 263 S HA 0.886 5.358 4.470 0.003 0.000 0.280 263 S C -0.926 173.650 174.600 -0.040 0.000 1.111 263 S CA -0.350 57.811 58.200 -0.065 0.000 0.887 263 S CB 1.861 64.948 63.200 -0.188 0.000 1.095 263 S HN 0.904 nan 8.310 nan 0.000 0.476 264 A N 1.313 124.103 122.820 -0.050 0.000 2.310 264 A HA 0.777 5.099 4.320 0.003 0.000 0.304 264 A C 0.199 177.815 177.584 0.054 0.000 1.231 264 A CA -0.567 51.265 52.037 -0.342 0.000 0.799 264 A CB 0.381 18.893 19.000 -0.815 0.000 1.162 264 A HN 0.910 nan 8.150 nan 0.000 0.486 265 G N 1.130 109.932 108.800 0.004 0.000 2.410 265 G HA2 0.589 4.551 3.960 0.003 0.000 0.330 265 G HA3 0.589 4.551 3.960 0.003 0.000 0.330 265 G C -0.549 174.254 174.900 -0.163 0.000 1.142 265 G CA -0.614 44.383 45.100 -0.172 0.000 0.902 265 G HN 0.673 nan 8.290 nan 0.000 0.491 266 I N 1.632 122.150 120.570 -0.087 0.000 2.339 266 I HA 0.132 4.304 4.170 0.003 0.000 0.290 266 I C -0.077 176.011 176.117 -0.049 0.000 0.994 266 I CA -0.969 60.304 61.300 -0.045 0.000 1.191 266 I CB 1.628 39.644 38.000 0.026 0.000 1.343 266 I HN 0.336 nan 8.210 nan 0.000 0.458 267 N N 4.679 123.359 118.700 -0.034 0.000 2.447 267 N HA 0.033 4.775 4.740 0.003 0.000 0.263 267 N C 0.872 176.368 175.510 -0.023 0.000 1.226 267 N CA 0.301 53.361 53.050 0.016 0.000 0.906 267 N CB 1.531 40.015 38.487 -0.005 0.000 1.060 267 N HN 0.788 nan 8.380 nan 0.000 0.468 268 A N 3.955 126.761 122.820 -0.025 0.000 2.070 268 A HA -0.066 4.256 4.320 0.003 0.000 0.220 268 A C 1.840 179.395 177.584 -0.048 0.000 1.159 268 A CA 1.718 53.735 52.037 -0.033 0.000 0.656 268 A CB -0.445 18.537 19.000 -0.031 0.000 0.800 268 A HN 0.752 nan 8.150 nan 0.000 0.453 269 A N -0.718 122.057 122.820 -0.074 0.000 2.208 269 A HA 0.311 4.633 4.320 0.003 0.000 0.209 269 A C 1.386 178.927 177.584 -0.071 0.000 1.161 269 A CA 0.700 52.687 52.037 -0.082 0.000 0.782 269 A CB -0.493 18.436 19.000 -0.118 0.000 0.816 269 A HN 0.439 nan 8.150 nan 0.000 0.477 270 S N 0.951 116.613 115.700 -0.063 0.000 2.549 270 S HA 0.268 4.739 4.470 0.003 0.000 0.283 270 S C -1.331 173.247 174.600 -0.037 0.000 1.320 270 S CA -0.865 57.302 58.200 -0.056 0.000 1.058 270 S CB 0.770 63.940 63.200 -0.051 0.000 0.882 270 S HN 0.300 nan 8.310 nan 0.000 0.498 271 P HA 0.171 nan 4.420 nan 0.000 0.255 271 P C -0.352 176.943 177.300 -0.010 0.000 1.248 271 P CA 0.171 63.258 63.100 -0.021 0.000 0.807 271 P CB 0.026 31.712 31.700 -0.024 0.000 1.150 272 N N 0.312 119.006 118.700 -0.011 0.000 2.467 272 N HA 0.126 4.867 4.740 0.003 0.000 0.278 272 N C 0.969 176.488 175.510 0.015 0.000 1.306 272 N CA -0.233 52.821 53.050 0.006 0.000 0.905 272 N CB 0.562 39.049 38.487 -0.001 0.000 1.236 272 N HN 0.182 nan 8.380 nan 0.000 0.509 273 K N 0.826 121.235 120.400 0.015 0.000 2.057 273 K HA -0.077 4.244 4.320 0.003 0.000 0.207 273 K C 1.287 177.917 176.600 0.050 0.000 1.049 273 K CA 0.966 57.269 56.287 0.027 0.000 0.931 273 K CB 0.286 32.800 32.500 0.023 0.000 0.714 273 K HN 0.164 nan 8.250 nan 0.000 0.440 274 E N 1.048 121.280 120.200 0.053 0.000 2.072 274 E HA -0.131 4.220 4.350 0.003 0.000 0.191 274 E C 2.194 178.855 176.600 0.101 0.000 0.985 274 E CA 0.853 57.295 56.400 0.070 0.000 0.801 274 E CB -0.181 29.555 29.700 0.060 0.000 0.750 274 E HN 0.293 nan 8.360 nan 0.000 0.452 275 L N 0.650 121.944 121.223 0.117 0.000 2.046 275 L HA -0.181 4.161 4.340 0.003 0.000 0.208 275 L C 2.593 179.540 176.870 0.129 0.000 1.077 275 L CA 1.219 56.187 54.840 0.214 0.000 0.747 275 L CB -0.540 41.655 42.059 0.227 0.000 0.896 275 L HN 0.066 nan 8.230 nan 0.000 0.432 276 A N 0.166 123.010 122.820 0.039 0.000 1.877 276 A HA -0.270 4.052 4.320 0.003 0.000 0.216 276 A C 2.401 179.999 177.584 0.023 0.000 1.186 276 A CA 2.073 54.102 52.037 -0.012 0.000 0.620 276 A CB -0.506 18.490 19.000 -0.007 0.000 0.822 276 A HN 0.371 nan 8.150 nan 0.000 0.443 277 K N -0.129 120.303 120.400 0.054 0.000 2.032 277 K HA -0.247 4.075 4.320 0.003 0.000 0.209 277 K C 2.068 178.638 176.600 -0.050 0.000 1.048 277 K CA 1.904 58.211 56.287 0.033 0.000 0.927 277 K CB -0.244 32.320 32.500 0.108 0.000 0.712 277 K HN 0.613 nan 8.250 nan 0.000 0.441 278 E N -0.326 119.913 120.200 0.064 0.000 2.077 278 E HA -0.223 4.128 4.350 0.003 0.000 0.193 278 E C 1.907 178.615 176.600 0.180 0.000 0.989 278 E CA 1.261 57.754 56.400 0.154 0.000 0.800 278 E CB -0.269 29.610 29.700 0.298 0.000 0.746 278 E HN 0.402 nan 8.360 nan 0.000 0.452 279 F N 1.265 121.103 119.950 -0.186 0.000 2.065 279 F HA -0.228 4.301 4.527 0.003 0.000 0.298 279 F C 1.878 177.574 175.800 -0.173 0.000 1.112 279 F CA 1.669 59.379 58.000 -0.484 0.000 1.212 279 F CB -0.229 38.171 39.000 -0.999 0.000 0.975 279 F HN 0.014 nan 8.300 nan 0.000 0.476 280 L N -0.148 120.939 121.223 -0.227 0.000 2.027 280 L HA -0.173 4.169 4.340 0.003 0.000 0.206 280 L C 2.433 179.034 176.870 -0.448 0.000 1.074 280 L CA 1.712 56.312 54.840 -0.401 0.000 0.745 280 L CB -0.782 40.934 42.059 -0.572 0.000 0.898 280 L HN 0.186 nan 8.230 nan 0.000 0.433 281 E N -0.110 119.784 120.200 -0.509 0.000 2.076 281 E HA -0.103 4.249 4.350 0.003 0.000 0.190 281 E C 1.390 177.897 176.600 -0.155 0.000 0.979 281 E CA 0.841 56.916 56.400 -0.541 0.000 0.807 281 E CB 0.073 29.293 29.700 -0.800 0.000 0.761 281 E HN 0.499 nan 8.360 nan 0.000 0.454 282 N N -1.013 117.642 118.700 -0.074 0.000 2.220 282 N HA 0.042 4.784 4.740 0.003 0.000 0.195 282 N C 0.584 175.905 175.510 -0.314 0.000 1.123 282 N CA 0.431 53.431 53.050 -0.084 0.000 0.874 282 N CB 0.582 39.073 38.487 0.007 0.000 0.995 282 N HN 0.177 nan 8.380 nan 0.000 0.498 283 Y N -0.119 120.069 120.300 -0.187 0.000 2.697 283 Y HA 0.201 4.753 4.550 0.003 0.000 0.268 283 Y C 1.871 177.570 175.900 -0.335 0.000 1.092 283 Y CA -0.287 57.671 58.100 -0.236 0.000 1.304 283 Y CB -0.408 37.902 38.460 -0.250 0.000 1.446 283 Y HN -0.160 nan 8.280 nan 0.000 0.491 284 L N 0.430 121.418 121.223 -0.392 0.000 1.988 284 L HA 0.021 4.363 4.340 0.003 0.000 0.207 284 L C 0.887 177.688 176.870 -0.114 0.000 1.071 284 L CA 1.833 56.497 54.840 -0.294 0.000 0.744 284 L CB -0.703 41.165 42.059 -0.319 0.000 0.893 284 L HN 0.146 nan 8.230 nan 0.000 0.433 285 L N 1.256 122.449 121.223 -0.049 0.000 2.650 285 L HA 0.152 4.494 4.340 0.003 0.000 0.239 285 L C -0.036 176.863 176.870 0.049 0.000 1.412 285 L CA -0.110 54.768 54.840 0.062 0.000 1.219 285 L CB -1.401 40.803 42.059 0.242 0.000 1.534 285 L HN 0.410 nan 8.230 nan 0.000 0.430 286 T N -6.503 108.024 114.554 -0.045 0.000 2.916 286 T HA 0.299 4.651 4.350 0.003 0.000 0.292 286 T C 0.627 175.237 174.700 -0.148 0.000 1.064 286 T CA -0.890 61.167 62.100 -0.072 0.000 1.011 286 T CB 2.065 70.872 68.868 -0.103 0.000 1.152 286 T HN -0.048 nan 8.240 nan 0.000 0.510 287 D N 0.703 121.016 120.400 -0.146 0.000 2.123 287 D HA -0.083 4.558 4.640 0.003 0.000 0.196 287 D C 1.790 177.859 176.300 -0.386 0.000 0.992 287 D CA 1.564 55.402 54.000 -0.270 0.000 0.833 287 D CB -0.057 40.690 40.800 -0.089 0.000 0.954 287 D HN 0.753 nan 8.370 nan 0.000 0.455 288 E N 0.182 120.256 120.200 -0.210 0.000 2.072 288 E HA -0.022 4.330 4.350 0.003 0.000 0.191 288 E C 2.203 178.703 176.600 -0.165 0.000 0.985 288 E CA 1.153 57.456 56.400 -0.161 0.000 0.801 288 E CB -0.675 28.971 29.700 -0.089 0.000 0.750 288 E HN 0.295 nan 8.360 nan 0.000 0.452 289 G N 0.975 109.680 108.800 -0.159 0.000 2.414 289 G HA2 -0.203 3.759 3.960 0.003 0.000 0.215 289 G HA3 -0.203 3.759 3.960 0.003 0.000 0.215 289 G C 1.545 176.359 174.900 -0.143 0.000 1.188 289 G CA 0.574 45.601 45.100 -0.122 0.000 0.783 289 G HN 0.138 nan 8.290 nan 0.000 0.537 290 L N 0.285 121.372 121.223 -0.226 0.000 2.141 290 L HA -0.028 4.314 4.340 0.003 0.000 0.209 290 L C 2.735 179.455 176.870 -0.249 0.000 1.094 290 L CA 1.371 56.089 54.840 -0.204 0.000 0.763 290 L CB -0.372 41.577 42.059 -0.184 0.000 0.908 290 L HN 0.396 nan 8.230 nan 0.000 0.437 291 E N 0.712 120.616 120.200 -0.494 0.000 2.085 291 E HA -0.260 4.092 4.350 0.003 0.000 0.194 291 E C 2.232 178.810 176.600 -0.037 0.000 0.994 291 E CA 1.335 57.599 56.400 -0.226 0.000 0.801 291 E CB 0.007 29.578 29.700 -0.215 0.000 0.743 291 E HN 0.442 nan 8.360 nan 0.000 0.453 292 A N 0.464 123.249 122.820 -0.058 0.000 1.902 292 A HA -0.144 4.178 4.320 0.003 0.000 0.217 292 A C 2.393 179.978 177.584 0.003 0.000 1.181 292 A CA 1.615 53.646 52.037 -0.010 0.000 0.623 292 A CB -0.613 18.385 19.000 -0.003 0.000 0.818 292 A HN 0.239 nan 8.150 nan 0.000 0.443 293 V N 0.371 120.283 119.914 -0.003 0.000 2.323 293 V HA -0.213 3.908 4.120 0.003 0.000 0.244 293 V C 2.359 178.472 176.094 0.031 0.000 1.041 293 V CA 2.207 64.508 62.300 0.001 0.000 1.025 293 V CB -1.097 30.724 31.823 -0.003 0.000 0.656 293 V HN 0.719 nan 8.190 nan 0.000 0.451 294 N N 0.277 119.027 118.700 0.084 0.000 2.166 294 N HA -0.163 4.579 4.740 0.003 0.000 0.186 294 N C 1.779 177.361 175.510 0.120 0.000 1.019 294 N CA 1.269 54.402 53.050 0.139 0.000 0.856 294 N CB -0.137 38.515 38.487 0.274 0.000 0.993 294 N HN 0.400 nan 8.380 nan 0.000 0.426 295 K N -0.381 120.081 120.400 0.102 0.000 2.283 295 K HA -0.117 4.205 4.320 0.003 0.000 0.202 295 K C 1.066 177.698 176.600 0.052 0.000 1.048 295 K CA 1.023 57.361 56.287 0.086 0.000 0.948 295 K CB -0.026 32.518 32.500 0.073 0.000 0.742 295 K HN 0.309 nan 8.250 nan 0.000 0.458 296 D N 0.686 121.098 120.400 0.021 0.000 2.107 296 D HA -0.046 4.596 4.640 0.003 0.000 0.204 296 D C -0.059 176.233 176.300 -0.015 0.000 0.978 296 D CA 1.285 55.270 54.000 -0.023 0.000 0.852 296 D CB 0.458 41.212 40.800 -0.076 0.000 1.008 296 D HN -0.192 nan 8.370 nan 0.000 0.458 297 K N 0.535 120.932 120.400 -0.005 0.000 2.565 297 K HA 0.386 4.708 4.320 0.003 0.000 0.249 297 K C -2.682 173.945 176.600 0.045 0.000 0.958 297 K CA -2.090 54.211 56.287 0.024 0.000 0.806 297 K CB 2.030 34.536 32.500 0.011 0.000 1.194 297 K HN -0.008 nan 8.250 nan 0.000 0.434 298 P HA 0.088 nan 4.420 nan 0.000 0.265 298 P C 0.600 177.892 177.300 -0.014 0.000 1.187 298 P CA 0.024 63.143 63.100 0.031 0.000 0.766 298 P CB 0.631 32.348 31.700 0.028 0.000 0.820 299 L N 1.620 122.873 121.223 0.050 0.000 2.375 299 L HA 0.218 4.560 4.340 0.003 0.000 0.215 299 L C 1.466 178.368 176.870 0.054 0.000 1.108 299 L CA 1.063 55.947 54.840 0.074 0.000 0.830 299 L CB -0.647 41.481 42.059 0.115 0.000 0.959 299 L HN 0.748 nan 8.230 nan 0.000 0.457 300 G N -0.169 108.637 108.800 0.010 0.000 2.418 300 G HA2 -0.108 3.854 3.960 0.003 0.000 0.206 300 G HA3 -0.108 3.854 3.960 0.003 0.000 0.206 300 G C -0.511 174.440 174.900 0.085 0.000 1.202 300 G CA -0.404 44.717 45.100 0.035 0.000 1.061 300 G HN 0.306 nan 8.290 nan 0.000 0.563 301 A N 0.439 123.304 122.820 0.074 0.000 2.310 301 A HA 0.704 5.026 4.320 0.003 0.000 0.300 301 A C 0.926 178.556 177.584 0.077 0.000 1.269 301 A CA 0.545 52.606 52.037 0.040 0.000 0.909 301 A CB -0.216 18.764 19.000 -0.034 0.000 1.144 301 A HN 2.282 nan 8.150 nan 0.000 0.540 302 V N 0.737 120.718 119.914 0.112 0.000 2.924 302 V HA 0.509 4.630 4.120 0.003 0.000 0.305 302 V C 1.234 177.453 176.094 0.209 0.000 1.073 302 V CA 0.257 62.654 62.300 0.163 0.000 1.098 302 V CB 0.630 32.589 31.823 0.226 0.000 1.000 302 V HN 1.078 nan 8.190 nan 0.000 0.484 303 A N 3.224 126.140 122.820 0.160 0.000 2.014 303 A HA 0.177 4.498 4.320 0.003 0.000 0.218 303 A C 1.172 178.778 177.584 0.036 0.000 1.163 303 A CA 0.659 52.784 52.037 0.147 0.000 0.652 303 A CB -0.455 18.533 19.000 -0.020 0.000 0.808 303 A HN 1.004 nan 8.150 nan 0.000 0.449 304 L N 0.833 122.069 121.223 0.021 0.000 2.325 304 L HA 0.214 4.556 4.340 0.003 0.000 0.284 304 L C 1.018 177.830 176.870 -0.097 0.000 1.089 304 L CA 0.074 54.871 54.840 -0.072 0.000 0.836 304 L CB 0.384 42.449 42.059 0.010 0.000 1.184 304 L HN 0.259 nan 8.230 nan 0.000 0.444 305 K N 1.586 121.771 120.400 -0.358 0.000 2.044 305 K HA -0.212 4.110 4.320 0.003 0.000 0.210 305 K C 1.997 178.541 176.600 -0.093 0.000 1.049 305 K CA 1.906 57.943 56.287 -0.418 0.000 0.927 305 K CB -0.239 31.943 32.500 -0.531 0.000 0.713 305 K HN 0.896 nan 8.250 nan 0.000 0.443 306 S N 0.247 115.916 115.700 -0.051 0.000 2.383 306 S HA -0.217 4.255 4.470 0.003 0.000 0.229 306 S C 2.042 176.711 174.600 0.116 0.000 1.030 306 S CA 1.071 59.286 58.200 0.025 0.000 1.002 306 S CB -0.527 62.687 63.200 0.022 0.000 0.829 306 S HN 0.356 nan 8.310 nan 0.000 0.467 307 Y N 2.169 122.462 120.300 -0.011 0.000 2.314 307 Y HA 0.201 4.752 4.550 0.003 0.000 0.294 307 Y C 2.442 178.369 175.900 0.045 0.000 1.119 307 Y CA 1.128 59.239 58.100 0.017 0.000 1.179 307 Y CB -0.513 37.958 38.460 0.018 0.000 1.025 307 Y HN 0.312 nan 8.280 nan 0.000 0.541 308 E N 0.800 121.026 120.200 0.044 0.000 2.153 308 E HA -0.197 4.154 4.350 0.003 0.000 0.194 308 E C 1.790 178.379 176.600 -0.017 0.000 0.988 308 E CA 1.808 58.218 56.400 0.017 0.000 0.811 308 E CB -0.155 29.682 29.700 0.229 0.000 0.746 308 E HN 0.601 nan 8.360 nan 0.000 0.466 309 E N 0.151 120.361 120.200 0.017 0.000 2.110 309 E HA -0.197 4.155 4.350 0.003 0.000 0.193 309 E C 1.938 178.512 176.600 -0.045 0.000 0.988 309 E CA 1.397 57.799 56.400 0.003 0.000 0.804 309 E CB -0.097 29.615 29.700 0.020 0.000 0.745 309 E HN 0.437 nan 8.360 nan 0.000 0.458 310 E N 0.166 120.315 120.200 -0.085 0.000 2.274 310 E HA -0.097 4.255 4.350 0.003 0.000 0.194 310 E C 1.846 178.331 176.600 -0.191 0.000 0.996 310 E CA 0.575 56.903 56.400 -0.120 0.000 0.840 310 E CB 0.132 29.773 29.700 -0.099 0.000 0.772 310 E HN 0.285 nan 8.360 nan 0.000 0.491 311 L N -0.104 120.964 121.223 -0.258 0.000 2.463 311 L HA 0.176 4.518 4.340 0.003 0.000 0.219 311 L C 2.347 179.155 176.870 -0.102 0.000 1.088 311 L CA 0.155 54.869 54.840 -0.210 0.000 0.849 311 L CB -0.071 41.829 42.059 -0.266 0.000 1.012 311 L HN 0.065 nan 8.230 nan 0.000 0.468 312 A N 1.545 124.315 122.820 -0.083 0.000 2.125 312 A HA -0.205 4.116 4.320 0.003 0.000 0.219 312 A C 2.218 179.768 177.584 -0.058 0.000 1.156 312 A CA 1.545 53.546 52.037 -0.061 0.000 0.671 312 A CB -0.446 18.523 19.000 -0.052 0.000 0.794 312 A HN 0.542 nan 8.150 nan 0.000 0.459 313 K N -0.373 119.991 120.400 -0.059 0.000 2.504 313 K HA -0.071 4.251 4.320 0.003 0.000 0.195 313 K C -0.168 176.392 176.600 -0.065 0.000 1.036 313 K CA 0.702 56.956 56.287 -0.056 0.000 0.984 313 K CB -0.161 32.309 32.500 -0.050 0.000 0.788 313 K HN 0.247 nan 8.250 nan 0.000 0.488 314 D N 2.137 122.496 120.400 -0.069 0.000 2.325 314 D HA 0.113 4.755 4.640 0.003 0.000 0.251 314 D C -1.798 174.436 176.300 -0.110 0.000 1.196 314 D CA -2.584 51.363 54.000 -0.089 0.000 0.866 314 D CB 1.779 42.540 40.800 -0.065 0.000 1.101 314 D HN -0.096 nan 8.370 nan 0.000 0.476 315 P HA -0.074 nan 4.420 nan 0.000 0.219 315 P C 1.043 178.236 177.300 -0.179 0.000 1.146 315 P CA 0.992 64.007 63.100 -0.143 0.000 0.808 315 P CB 0.307 31.911 31.700 -0.159 0.000 0.779 316 R N -0.854 119.465 120.500 -0.301 0.000 2.115 316 R HA 0.029 4.370 4.340 0.003 0.000 0.226 316 R C 2.266 178.477 176.300 -0.149 0.000 1.100 316 R CA 0.943 56.761 56.100 -0.470 0.000 0.980 316 R CB -0.711 28.858 30.300 -1.218 0.000 0.875 316 R HN 0.255 nan 8.270 nan 0.000 0.445 317 I N 0.578 121.136 120.570 -0.022 0.000 2.353 317 I HA -0.196 3.976 4.170 0.003 0.000 0.248 317 I C 2.556 178.700 176.117 0.045 0.000 1.119 317 I CA 0.976 62.349 61.300 0.121 0.000 1.417 317 I CB -0.384 37.669 38.000 0.087 0.000 1.078 317 I HN 0.171 nan 8.210 nan 0.000 0.421 318 A N 0.975 123.786 122.820 -0.015 0.000 1.908 318 A HA -0.193 4.129 4.320 0.003 0.000 0.218 318 A C 2.558 180.141 177.584 -0.001 0.000 1.181 318 A CA 1.950 53.973 52.037 -0.023 0.000 0.627 318 A CB -0.803 18.171 19.000 -0.043 0.000 0.818 318 A HN 0.428 nan 8.150 nan 0.000 0.445 319 A N -1.016 121.803 122.820 -0.002 0.000 1.902 319 A HA -0.090 4.232 4.320 0.003 0.000 0.217 319 A C 2.307 179.928 177.584 0.061 0.000 1.181 319 A CA 2.319 54.366 52.037 0.017 0.000 0.623 319 A CB -1.335 17.665 19.000 -0.000 0.000 0.818 319 A HN 0.438 nan 8.150 nan 0.000 0.443 320 T N 0.165 114.787 114.554 0.113 0.000 2.684 320 T HA -0.165 4.187 4.350 0.003 0.000 0.267 320 T C 1.924 176.689 174.700 0.109 0.000 1.036 320 T CA 1.759 63.943 62.100 0.140 0.000 1.148 320 T CB -0.260 68.733 68.868 0.209 0.000 0.863 320 T HN 0.295 nan 8.240 nan 0.000 0.436 321 M N 0.923 120.575 119.600 0.086 0.000 2.254 321 M HA 0.043 4.524 4.480 0.003 0.000 0.265 321 M C 2.271 178.632 176.300 0.100 0.000 1.066 321 M CA 1.073 56.429 55.300 0.093 0.000 1.123 321 M CB -1.014 31.583 32.600 -0.006 0.000 1.388 321 M HN 0.394 nan 8.290 nan 0.000 0.425 322 E N 0.547 120.780 120.200 0.056 0.000 2.047 322 E HA -0.194 4.157 4.350 0.003 0.000 0.191 322 E C 1.712 178.339 176.600 0.046 0.000 0.987 322 E CA 1.011 57.436 56.400 0.042 0.000 0.799 322 E CB 0.141 29.852 29.700 0.017 0.000 0.752 322 E HN 0.444 nan 8.360 nan 0.000 0.449 323 N N 0.509 119.237 118.700 0.046 0.000 2.166 323 N HA -0.161 4.581 4.740 0.003 0.000 0.186 323 N C 1.735 177.272 175.510 0.045 0.000 1.019 323 N CA 1.263 54.336 53.050 0.038 0.000 0.856 323 N CB -0.312 38.194 38.487 0.033 0.000 0.993 323 N HN 0.224 nan 8.380 nan 0.000 0.426 324 A N 1.320 124.187 122.820 0.079 0.000 1.933 324 A HA -0.166 4.156 4.320 0.003 0.000 0.218 324 A C 2.155 179.724 177.584 -0.024 0.000 1.175 324 A CA 1.220 53.292 52.037 0.058 0.000 0.628 324 A CB -0.549 18.560 19.000 0.182 0.000 0.814 324 A HN 0.345 nan 8.150 nan 0.000 0.444 325 Q N -0.566 119.271 119.800 0.061 0.000 2.170 325 Q HA -0.151 4.191 4.340 0.003 0.000 0.203 325 Q C 1.845 177.843 176.000 -0.002 0.000 0.976 325 Q CA 1.628 57.452 55.803 0.034 0.000 0.858 325 Q CB -0.140 28.654 28.738 0.093 0.000 0.907 325 Q HN 0.642 nan 8.270 nan 0.000 0.433 326 K N -0.194 120.210 120.400 0.007 0.000 2.366 326 K HA 0.017 4.338 4.320 0.003 0.000 0.198 326 K C 1.066 177.662 176.600 -0.006 0.000 1.044 326 K CA 0.563 56.852 56.287 0.003 0.000 0.973 326 K CB 0.255 32.759 32.500 0.008 0.000 0.767 326 K HN 0.145 nan 8.250 nan 0.000 0.475 327 G N 0.471 109.264 108.800 -0.012 0.000 2.630 327 G HA2 0.235 4.196 3.960 0.003 0.000 0.223 327 G HA3 0.235 4.196 3.960 0.003 0.000 0.223 327 G C -0.607 174.289 174.900 -0.008 0.000 1.434 327 G CA -0.400 44.696 45.100 -0.007 0.000 1.057 327 G HN -0.059 nan 8.290 nan 0.000 0.570 328 E N -1.042 119.182 120.200 0.039 0.000 2.314 328 E HA 0.280 4.632 4.350 0.003 0.000 0.272 328 E C -1.195 175.533 176.600 0.213 0.000 0.884 328 E CA -0.860 55.596 56.400 0.093 0.000 0.753 328 E CB 2.910 32.704 29.700 0.157 0.000 1.213 328 E HN 0.272 nan 8.360 nan 0.000 0.432 329 I N 1.872 122.484 120.570 0.069 0.000 2.710 329 I HA -0.018 4.153 4.170 0.003 0.000 0.286 329 I C 0.393 176.668 176.117 0.263 0.000 1.181 329 I CA 0.355 61.728 61.300 0.121 0.000 1.430 329 I CB 0.213 38.165 38.000 -0.080 0.000 1.367 329 I HN 0.475 nan 8.210 nan 0.000 0.577 330 M N 9.304 129.051 119.600 0.246 0.000 2.238 330 M HA 0.184 4.666 4.480 0.003 0.000 0.350 330 M C -2.019 174.267 176.300 -0.025 0.000 1.321 330 M CA -1.303 53.892 55.300 -0.175 0.000 1.097 330 M CB -0.020 32.357 32.600 -0.372 0.000 1.713 330 M HN 0.398 nan 8.290 nan 0.000 0.455 331 P HA -0.018 nan 4.420 nan 0.000 0.269 331 P C -0.271 176.918 177.300 -0.185 0.000 1.217 331 P CA 0.114 63.067 63.100 -0.244 0.000 0.783 331 P CB 0.351 31.636 31.700 -0.692 0.000 0.898 332 N N 1.595 120.258 118.700 -0.062 0.000 2.204 332 N HA 0.034 4.776 4.740 0.003 0.000 0.219 332 N C 0.321 175.795 175.510 -0.060 0.000 1.151 332 N CA -0.232 52.798 53.050 -0.033 0.000 0.867 332 N CB -0.713 37.854 38.487 0.133 0.000 1.043 332 N HN 0.398 nan 8.380 nan 0.000 0.516 333 I N -2.183 118.311 120.570 -0.127 0.000 2.813 333 I HA 0.234 4.405 4.170 0.003 0.000 0.287 333 I C -1.512 174.520 176.117 -0.141 0.000 1.196 333 I CA -1.447 59.791 61.300 -0.104 0.000 1.421 333 I CB 0.381 38.230 38.000 -0.253 0.000 1.365 333 I HN -0.296 nan 8.210 nan 0.000 0.591 334 P HA -0.207 nan 4.420 nan 0.000 0.217 334 P C 1.344 178.603 177.300 -0.067 0.000 1.148 334 P CA 1.268 64.316 63.100 -0.087 0.000 0.828 334 P CB 0.043 31.718 31.700 -0.042 0.000 0.783 335 Q N -1.394 118.331 119.800 -0.125 0.000 2.439 335 Q HA -0.084 4.258 4.340 0.003 0.000 0.211 335 Q C 1.843 177.902 176.000 0.099 0.000 0.978 335 Q CA 1.074 56.832 55.803 -0.074 0.000 0.897 335 Q CB -0.784 27.770 28.738 -0.307 0.000 0.956 335 Q HN 0.086 nan 8.270 nan 0.000 0.483 336 M N -0.812 118.803 119.600 0.024 0.000 2.202 336 M HA -0.169 4.313 4.480 0.003 0.000 0.262 336 M C 2.146 178.570 176.300 0.206 0.000 1.063 336 M CA 1.572 56.925 55.300 0.088 0.000 1.097 336 M CB -1.267 31.306 32.600 -0.045 0.000 1.382 336 M HN 0.289 nan 8.290 nan 0.000 0.413 337 S N 0.295 116.105 115.700 0.182 0.000 2.370 337 S HA -0.104 4.367 4.470 0.003 0.000 0.226 337 S C 1.985 176.732 174.600 0.245 0.000 1.033 337 S CA 1.580 59.913 58.200 0.221 0.000 1.011 337 S CB -0.068 63.202 63.200 0.118 0.000 0.852 337 S HN 0.516 nan 8.310 nan 0.000 0.457 338 A N 0.443 123.390 122.820 0.212 0.000 1.929 338 A HA 0.079 4.401 4.320 0.003 0.000 0.216 338 A C 1.949 179.693 177.584 0.267 0.000 1.176 338 A CA 1.361 53.536 52.037 0.230 0.000 0.628 338 A CB -1.009 18.106 19.000 0.191 0.000 0.816 338 A HN 0.695 nan 8.150 nan 0.000 0.444 339 F N -0.575 119.428 119.950 0.088 0.000 2.069 339 F HA -0.217 4.312 4.527 0.003 0.000 0.298 339 F C 2.018 177.761 175.800 -0.095 0.000 1.113 339 F CA 1.858 59.777 58.000 -0.135 0.000 1.214 339 F CB -0.614 38.134 39.000 -0.420 0.000 0.978 339 F HN 0.392 nan 8.300 nan 0.000 0.474 340 W N -1.116 120.108 121.300 -0.126 0.000 2.358 340 W HA -0.212 4.450 4.660 0.003 0.000 0.303 340 W C 2.511 178.955 176.519 -0.125 0.000 1.208 340 W CA 1.224 58.429 57.345 -0.234 0.000 1.274 340 W CB -0.943 28.513 29.460 -0.006 0.000 1.138 340 W HN 0.242 nan 8.180 nan 0.000 0.515 341 Y N 1.317 121.696 120.300 0.130 0.000 2.128 341 Y HA -0.279 4.273 4.550 0.003 0.000 0.284 341 Y C 2.321 178.228 175.900 0.012 0.000 1.154 341 Y CA 2.279 60.421 58.100 0.071 0.000 1.149 341 Y CB -0.917 37.584 38.460 0.068 0.000 0.976 341 Y HN -0.093 nan 8.280 nan 0.000 0.505 342 A N -0.355 122.447 122.820 -0.030 0.000 1.883 342 A HA -0.174 4.147 4.320 0.003 0.000 0.217 342 A C 2.295 179.752 177.584 -0.212 0.000 1.186 342 A CA 2.351 54.302 52.037 -0.144 0.000 0.624 342 A CB -1.331 17.652 19.000 -0.027 0.000 0.822 342 A HN 0.372 nan 8.150 nan 0.000 0.444 343 V N -0.288 119.466 119.914 -0.266 0.000 2.488 343 V HA -0.163 3.959 4.120 0.003 0.000 0.246 343 V C 2.577 178.643 176.094 -0.047 0.000 1.046 343 V CA 1.929 64.126 62.300 -0.171 0.000 1.053 343 V CB -0.807 30.843 31.823 -0.288 0.000 0.679 343 V HN 0.651 nan 8.190 nan 0.000 0.458 344 R N 0.208 120.689 120.500 -0.032 0.000 2.083 344 R HA -0.179 4.163 4.340 0.003 0.000 0.237 344 R C 2.361 178.615 176.300 -0.077 0.000 1.137 344 R CA 2.214 58.315 56.100 0.003 0.000 0.951 344 R CB -0.501 29.814 30.300 0.024 0.000 0.851 344 R HN 0.514 nan 8.270 nan 0.000 0.434 345 T N 0.664 115.089 114.554 -0.214 0.000 2.684 345 T HA -0.143 4.209 4.350 0.003 0.000 0.267 345 T C 1.828 176.454 174.700 -0.124 0.000 1.036 345 T CA 1.471 63.433 62.100 -0.230 0.000 1.148 345 T CB -0.370 68.236 68.868 -0.438 0.000 0.863 345 T HN 0.483 nan 8.240 nan 0.000 0.436 346 A N 0.952 123.709 122.820 -0.105 0.000 1.883 346 A HA -0.073 4.249 4.320 0.003 0.000 0.217 346 A C 2.607 180.178 177.584 -0.022 0.000 1.186 346 A CA 1.582 53.588 52.037 -0.052 0.000 0.624 346 A CB -1.058 17.921 19.000 -0.036 0.000 0.822 346 A HN 0.360 nan 8.150 nan 0.000 0.444 347 V N 0.075 119.990 119.914 0.001 0.000 2.307 347 V HA -0.251 3.871 4.120 0.003 0.000 0.245 347 V C 2.424 178.521 176.094 0.005 0.000 1.045 347 V CA 1.963 64.278 62.300 0.024 0.000 1.024 347 V CB -0.683 31.186 31.823 0.076 0.000 0.651 347 V HN 0.562 nan 8.190 nan 0.000 0.449 348 I N 0.539 121.107 120.570 -0.003 0.000 2.226 348 I HA -0.227 3.944 4.170 0.003 0.000 0.245 348 I C 2.350 178.455 176.117 -0.019 0.000 1.100 348 I CA 1.488 62.781 61.300 -0.011 0.000 1.374 348 I CB -0.443 37.548 38.000 -0.015 0.000 1.057 348 I HN 0.358 nan 8.210 nan 0.000 0.413 349 N N 0.913 119.597 118.700 -0.026 0.000 2.188 349 N HA -0.082 4.660 4.740 0.003 0.000 0.184 349 N C 1.807 177.306 175.510 -0.019 0.000 1.018 349 N CA 1.480 54.516 53.050 -0.023 0.000 0.858 349 N CB -0.289 38.180 38.487 -0.029 0.000 0.989 349 N HN 0.345 nan 8.380 nan 0.000 0.426 350 A N 0.598 123.407 122.820 -0.018 0.000 1.930 350 A HA 0.197 4.519 4.320 0.003 0.000 0.215 350 A C 2.270 179.842 177.584 -0.019 0.000 1.176 350 A CA 1.491 53.518 52.037 -0.016 0.000 0.632 350 A CB -0.611 18.381 19.000 -0.014 0.000 0.819 350 A HN 0.273 nan 8.150 nan 0.000 0.445 351 A N 0.311 123.119 122.820 -0.020 0.000 1.968 351 A HA -0.031 4.291 4.320 0.003 0.000 0.217 351 A C 2.408 179.975 177.584 -0.028 0.000 1.169 351 A CA 2.025 54.046 52.037 -0.026 0.000 0.638 351 A CB -0.754 18.229 19.000 -0.028 0.000 0.812 351 A HN 0.945 nan 8.150 nan 0.000 0.446 352 S N -1.911 113.775 115.700 -0.023 0.000 2.522 352 S HA 0.331 4.803 4.470 0.003 0.000 0.227 352 S C 1.522 176.110 174.600 -0.020 0.000 0.986 352 S CA 1.187 59.374 58.200 -0.022 0.000 0.929 352 S CB -0.315 62.874 63.200 -0.018 0.000 0.769 352 S HN 1.906 nan 8.310 nan 0.000 0.529 353 G N 1.562 110.351 108.800 -0.020 0.000 2.179 353 G HA2 -0.304 3.657 3.960 0.003 0.000 0.260 353 G HA3 -0.304 3.657 3.960 0.003 0.000 0.260 353 G C 0.904 175.796 174.900 -0.014 0.000 0.977 353 G CA 0.354 45.444 45.100 -0.017 0.000 0.641 353 G HN 0.501 nan 8.290 nan 0.000 0.533 354 R N -0.316 120.176 120.500 -0.013 0.000 2.120 354 R HA 0.015 4.356 4.340 0.003 0.000 0.234 354 R C 1.177 177.472 176.300 -0.009 0.000 1.123 354 R CA 1.570 57.664 56.100 -0.010 0.000 0.975 354 R CB -0.003 30.291 30.300 -0.010 0.000 0.866 354 R HN 0.604 nan 8.270 nan 0.000 0.446 355 Q N -0.973 118.821 119.800 -0.010 0.000 2.456 355 Q HA 0.185 4.526 4.340 0.003 0.000 0.284 355 Q C -0.804 175.190 176.000 -0.009 0.000 1.061 355 Q CA -0.628 55.170 55.803 -0.008 0.000 0.799 355 Q CB 2.440 31.173 28.738 -0.009 0.000 1.445 355 Q HN 0.084 nan 8.270 nan 0.000 0.411 356 T N -2.470 112.080 114.554 -0.006 0.000 2.813 356 T HA 0.137 4.489 4.350 0.003 0.000 0.297 356 T C 1.288 175.984 174.700 -0.007 0.000 1.036 356 T CA -0.604 61.492 62.100 -0.006 0.000 1.044 356 T CB 0.533 69.400 68.868 -0.002 0.000 0.993 356 T HN 0.322 nan 8.240 nan 0.000 0.535 357 V N 1.273 121.184 119.914 -0.006 0.000 2.343 357 V HA -0.147 3.975 4.120 0.003 0.000 0.247 357 V C 2.493 178.585 176.094 -0.004 0.000 1.051 357 V CA 2.144 64.440 62.300 -0.007 0.000 1.036 357 V CB -0.840 30.980 31.823 -0.006 0.000 0.654 357 V HN 0.868 nan 8.190 nan 0.000 0.451 358 D N 0.320 120.720 120.400 -0.001 0.000 2.117 358 D HA -0.105 4.536 4.640 0.003 0.000 0.197 358 D C 2.208 178.508 176.300 0.001 0.000 0.987 358 D CA 1.642 55.642 54.000 0.001 0.000 0.829 358 D CB -0.358 40.444 40.800 0.004 0.000 0.961 358 D HN 0.442 nan 8.370 nan 0.000 0.460 359 A N 0.876 123.697 122.820 0.001 0.000 1.898 359 A HA 0.020 4.342 4.320 0.003 0.000 0.216 359 A C 2.286 179.870 177.584 -0.001 0.000 1.181 359 A CA 2.034 54.072 52.037 0.002 0.000 0.620 359 A CB -0.684 18.317 19.000 0.001 0.000 0.819 359 A HN 0.224 nan 8.150 nan 0.000 0.442 360 A N -0.207 122.609 122.820 -0.006 0.000 1.877 360 A HA -0.029 4.293 4.320 0.003 0.000 0.216 360 A C 2.142 179.719 177.584 -0.011 0.000 1.186 360 A CA 1.509 53.539 52.037 -0.012 0.000 0.620 360 A CB -0.581 18.409 19.000 -0.015 0.000 0.822 360 A HN 0.461 nan 8.150 nan 0.000 0.443 361 L N -0.964 120.255 121.223 -0.007 0.000 2.217 361 L HA -0.098 4.244 4.340 0.003 0.000 0.211 361 L C 3.032 179.902 176.870 -0.000 0.000 1.107 361 L CA 0.716 55.553 54.840 -0.005 0.000 0.783 361 L CB -0.510 41.545 42.059 -0.007 0.000 0.919 361 L HN 0.442 nan 8.230 nan 0.000 0.442 362 A N 0.392 123.214 122.820 0.003 0.000 1.902 362 A HA -0.182 4.140 4.320 0.003 0.000 0.217 362 A C 2.539 180.133 177.584 0.016 0.000 1.181 362 A CA 1.790 53.833 52.037 0.010 0.000 0.623 362 A CB -0.607 18.400 19.000 0.011 0.000 0.818 362 A HN 0.385 nan 8.150 nan 0.000 0.443 363 A N -0.275 122.553 122.820 0.013 0.000 1.930 363 A HA 0.217 4.539 4.320 0.003 0.000 0.217 363 A C 2.480 180.078 177.584 0.022 0.000 1.175 363 A CA 1.886 53.935 52.037 0.020 0.000 0.627 363 A CB -0.935 18.071 19.000 0.011 0.000 0.815 363 A HN 1.033 nan 8.150 nan 0.000 0.443 364 A N -0.593 122.229 122.820 0.004 0.000 1.902 364 A HA -0.233 4.089 4.320 0.003 0.000 0.217 364 A C 2.187 179.786 177.584 0.023 0.000 1.181 364 A CA 1.899 53.935 52.037 -0.003 0.000 0.623 364 A CB -0.599 18.388 19.000 -0.021 0.000 0.818 364 A HN 0.668 nan 8.150 nan 0.000 0.443 365 Q N -0.717 119.097 119.800 0.024 0.000 2.050 365 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 365 Q C 2.005 178.041 176.000 0.060 0.000 0.980 365 Q CA 2.351 58.175 55.803 0.034 0.000 0.840 365 Q CB -0.350 28.402 28.738 0.023 0.000 0.898 365 Q HN 0.592 nan 8.270 nan 0.000 0.424 366 T N 1.112 115.701 114.554 0.058 0.000 2.833 366 T HA -0.085 4.267 4.350 0.003 0.000 0.269 366 T C 1.427 176.183 174.700 0.094 0.000 1.054 366 T CA 1.260 63.402 62.100 0.071 0.000 1.135 366 T CB -0.222 68.682 68.868 0.060 0.000 0.869 366 T HN 0.324 nan 8.240 nan 0.000 0.466 367 N N 1.040 119.803 118.700 0.106 0.000 2.300 367 N HA 0.126 4.868 4.740 0.003 0.000 0.179 367 N C 1.931 177.545 175.510 0.174 0.000 1.016 367 N CA 1.014 54.160 53.050 0.159 0.000 0.876 367 N CB -0.253 38.356 38.487 0.204 0.000 0.979 367 N HN 0.450 nan 8.380 nan 0.000 0.432 368 A N 0.348 123.256 122.820 0.147 0.000 1.943 368 A HA 0.434 4.756 4.320 0.003 0.000 0.213 368 A C 1.094 178.837 177.584 0.264 0.000 1.181 368 A CA 0.374 52.523 52.037 0.188 0.000 0.653 368 A CB -0.298 18.767 19.000 0.107 0.000 0.833 368 A HN 0.221 nan 8.150 nan 0.000 0.451 369 A N 0.427 123.369 122.820 0.203 0.000 2.409 369 A HA 0.607 4.929 4.320 0.003 0.000 0.262 369 A C 0.644 178.336 177.584 0.181 0.000 1.113 369 A CA 0.154 52.327 52.037 0.227 0.000 0.790 369 A CB -0.235 18.861 19.000 0.161 0.000 1.046 369 A HN 1.130 nan 8.150 nan 0.000 0.496 370 A N 2.546 125.472 122.820 0.177 0.000 2.366 370 A HA 0.485 4.807 4.320 0.003 0.000 0.249 370 A C 1.080 178.715 177.584 0.085 0.000 1.084 370 A CA -0.438 51.662 52.037 0.104 0.000 0.794 370 A CB 0.291 19.329 19.000 0.062 0.000 1.034 370 A HN 0.783 nan 8.150 nan 0.000 0.491 371 K N -0.004 120.434 120.400 0.062 0.000 2.155 371 K HA -0.021 4.301 4.320 0.003 0.000 0.203 371 K C 0.843 177.472 176.600 0.047 0.000 1.052 371 K CA 1.390 57.708 56.287 0.052 0.000 0.948 371 K CB -1.349 31.174 32.500 0.040 0.000 0.728 371 K HN 0.882 nan 8.250 nan 0.000 0.448 372 C N -0.656 118.669 119.300 0.042 0.000 3.171 372 C HA 0.608 5.069 4.460 0.003 0.000 0.308 372 C C -0.839 174.169 174.990 0.031 0.000 1.334 372 C CA -1.570 57.469 59.018 0.035 0.000 1.473 372 C CB 1.029 28.785 27.740 0.026 0.000 1.866 372 C HN 0.283 nan 8.230 nan 0.000 0.465 373 N N 1.435 120.152 118.700 0.029 0.000 2.457 373 N HA 0.520 5.261 4.740 0.003 0.000 0.250 373 N C 0.221 175.738 175.510 0.013 0.000 0.982 373 N CA 0.139 53.203 53.050 0.023 0.000 0.941 373 N CB 1.227 39.733 38.487 0.032 0.000 1.120 373 N HN 1.007 nan 8.380 nan 0.000 0.505 374 T N 0.573 115.130 114.554 0.005 0.000 2.828 374 T HA 0.590 4.941 4.350 0.003 0.000 0.290 374 T C 0.759 175.461 174.700 0.003 0.000 1.019 374 T CA -0.857 61.246 62.100 0.004 0.000 1.031 374 T CB 0.842 69.712 68.868 0.003 0.000 1.001 374 T HN 0.513 nan 8.240 nan 0.000 0.531 375 A N 1.212 124.032 122.820 0.001 0.000 2.327 375 A HA 0.563 4.885 4.320 0.003 0.000 0.255 375 A C 0.876 178.457 177.584 -0.005 0.000 1.099 375 A CA -0.260 51.775 52.037 -0.003 0.000 0.801 375 A CB -0.253 18.744 19.000 -0.005 0.000 1.062 375 A HN 1.268 nan 8.150 nan 0.000 0.496 376 T N -1.228 113.320 114.554 -0.010 0.000 2.809 376 T HA 0.462 4.814 4.350 0.003 0.000 0.284 376 T C -0.173 174.514 174.700 -0.022 0.000 0.992 376 T CA -0.667 61.425 62.100 -0.014 0.000 0.957 376 T CB 0.007 68.872 68.868 -0.005 0.000 0.942 376 T HN 0.689 nan 8.240 nan 0.000 0.439 377 C N 3.220 122.495 119.300 -0.042 0.000 2.665 377 C HA 0.442 4.904 4.460 0.003 0.000 0.416 377 C C 2.464 177.442 174.990 -0.021 0.000 1.305 377 C CA 0.284 59.276 59.018 -0.043 0.000 1.903 377 C CB -0.631 27.060 27.740 -0.082 0.000 2.704 377 C HN 1.137 nan 8.230 nan 0.000 0.629 378 A N 2.548 125.364 122.820 -0.006 0.000 1.940 378 A HA -0.173 4.148 4.320 0.003 0.000 0.219 378 A C 2.219 179.818 177.584 0.025 0.000 1.176 378 A CA 2.537 54.584 52.037 0.018 0.000 0.631 378 A CB -1.136 17.873 19.000 0.016 0.000 0.814 378 A HN 1.026 nan 8.150 nan 0.000 0.446 379 T N -2.584 111.970 114.554 0.000 0.000 2.720 379 T HA -0.245 4.106 4.350 0.003 0.000 0.268 379 T C 1.926 176.631 174.700 0.008 0.000 1.037 379 T CA 1.760 63.861 62.100 0.001 0.000 1.144 379 T CB -0.335 68.518 68.868 -0.025 0.000 0.864 379 T HN 0.385 nan 8.240 nan 0.000 0.444 380 Q N 1.135 120.920 119.800 -0.025 0.000 2.187 380 Q HA 0.168 4.510 4.340 0.003 0.000 0.199 380 Q C 2.399 178.425 176.000 0.044 0.000 0.957 380 Q CA 1.157 56.952 55.803 -0.013 0.000 0.857 380 Q CB -0.403 28.284 28.738 -0.084 0.000 0.929 380 Q HN 0.636 nan 8.270 nan 0.000 0.453 381 R N -0.541 119.983 120.500 0.039 0.000 2.091 381 R HA -0.158 4.183 4.340 0.003 0.000 0.238 381 R C 2.016 178.420 176.300 0.174 0.000 1.136 381 R CA 1.452 57.580 56.100 0.046 0.000 0.959 381 R CB -0.393 29.942 30.300 0.057 0.000 0.856 381 R HN 0.370 nan 8.270 nan 0.000 0.437 382 L N 0.598 121.942 121.223 0.201 0.000 2.017 382 L HA -0.076 4.265 4.340 0.003 0.000 0.208 382 L C 2.252 179.257 176.870 0.225 0.000 1.073 382 L CA 2.258 57.250 54.840 0.253 0.000 0.745 382 L CB -0.818 41.325 42.059 0.140 0.000 0.894 382 L HN 0.222 nan 8.230 nan 0.000 0.432 383 A N -0.346 122.560 122.820 0.143 0.000 1.940 383 A HA -0.238 4.083 4.320 0.003 0.000 0.219 383 A C 2.085 179.758 177.584 0.149 0.000 1.176 383 A CA 1.915 54.025 52.037 0.120 0.000 0.631 383 A CB -0.862 18.189 19.000 0.086 0.000 0.814 383 A HN 0.636 nan 8.150 nan 0.000 0.446 384 N N -0.622 118.172 118.700 0.158 0.000 2.084 384 N HA -0.134 4.608 4.740 0.003 0.000 0.190 384 N C 1.363 177.038 175.510 0.275 0.000 1.030 384 N CA 1.460 54.620 53.050 0.183 0.000 0.849 384 N CB -0.666 37.864 38.487 0.073 0.000 1.012 384 N HN 0.475 nan 8.380 nan 0.000 0.423 385 F N 1.327 121.406 119.950 0.215 0.000 2.126 385 F HA -0.048 4.481 4.527 0.003 0.000 0.299 385 F C 2.284 178.209 175.800 0.208 0.000 1.096 385 F CA 0.724 58.846 58.000 0.203 0.000 1.255 385 F CB -0.646 38.422 39.000 0.113 0.000 0.997 385 F HN -0.021 nan 8.300 nan 0.000 0.479 386 L N -0.267 121.167 121.223 0.351 0.000 2.046 386 L HA -0.181 4.160 4.340 0.003 0.000 0.208 386 L C 2.374 179.374 176.870 0.216 0.000 1.077 386 L CA 1.297 56.284 54.840 0.244 0.000 0.747 386 L CB -0.829 41.325 42.059 0.159 0.000 0.896 386 L HN 0.140 nan 8.230 nan 0.000 0.432 387 V N -4.428 115.548 119.914 0.103 0.000 3.380 387 V HA -0.150 3.972 4.120 0.003 0.000 0.268 387 V C 1.480 177.608 176.094 0.057 0.000 1.168 387 V CA 1.214 63.478 62.300 -0.061 0.000 1.156 387 V CB -0.993 30.639 31.823 -0.317 0.000 0.785 387 V HN 0.436 nan 8.190 nan 0.000 0.487 388 H N 0.119 119.297 119.070 0.179 0.000 2.586 388 H HA 0.405 4.962 4.556 0.003 0.000 0.273 388 H C 1.342 176.797 175.328 0.213 0.000 0.997 388 H CA 0.578 56.721 56.048 0.159 0.000 1.177 388 H CB 0.387 30.219 29.762 0.116 0.000 1.471 388 H HN 0.490 nan 8.280 nan 0.000 0.538 389 S N -0.047 115.857 115.700 0.341 0.000 2.481 389 S HA 0.072 4.544 4.470 0.003 0.000 0.276 389 S C 1.310 176.054 174.600 0.241 0.000 1.247 389 S CA -0.374 57.994 58.200 0.280 0.000 1.053 389 S CB 0.784 64.144 63.200 0.266 0.000 0.925 389 S HN 0.321 nan 8.310 nan 0.000 0.491 390 S N 5.025 120.833 115.700 0.179 0.000 2.368 390 S HA -0.093 4.379 4.470 0.003 0.000 0.225 390 S C 1.885 176.568 174.600 0.137 0.000 1.030 390 S CA 0.966 59.256 58.200 0.150 0.000 0.999 390 S CB -0.361 62.905 63.200 0.110 0.000 0.844 390 S HN 0.799 nan 8.310 nan 0.000 0.459 391 N N 1.820 120.593 118.700 0.122 0.000 2.120 391 N HA -0.067 4.674 4.740 0.003 0.000 0.188 391 N C 1.600 177.175 175.510 0.108 0.000 1.024 391 N CA 0.859 53.965 53.050 0.093 0.000 0.852 391 N CB -0.654 37.883 38.487 0.084 0.000 1.003 391 N HN 0.302 nan 8.380 nan 0.000 0.424 392 N N 0.638 119.445 118.700 0.178 0.000 2.084 392 N HA -0.119 4.623 4.740 0.003 0.000 0.190 392 N C 1.515 177.140 175.510 0.192 0.000 1.030 392 N CA 0.782 53.979 53.050 0.246 0.000 0.849 392 N CB -0.478 38.232 38.487 0.373 0.000 1.012 392 N HN 0.103 nan 8.380 nan 0.000 0.423 393 F N 0.869 120.764 119.950 -0.092 0.000 2.186 393 F HA 0.120 4.649 4.527 0.003 0.000 0.299 393 F C 2.163 177.758 175.800 -0.342 0.000 1.090 393 F CA 1.482 59.156 58.000 -0.544 0.000 1.307 393 F CB -0.817 37.807 39.000 -0.627 0.000 1.019 393 F HN 0.086 nan 8.300 nan 0.000 0.489 394 G N -0.226 108.474 108.800 -0.168 0.000 2.462 394 G HA2 -0.264 3.698 3.960 0.003 0.000 0.220 394 G HA3 -0.264 3.698 3.960 0.003 0.000 0.220 394 G C 1.839 176.588 174.900 -0.251 0.000 1.121 394 G CA 0.765 45.745 45.100 -0.199 0.000 0.758 394 G HN 0.582 nan 8.290 nan 0.000 0.559 395 A N 0.571 123.272 122.820 -0.199 0.000 2.024 395 A HA 0.042 4.364 4.320 0.003 0.000 0.220 395 A C 2.341 179.692 177.584 -0.387 0.000 1.164 395 A CA 1.193 53.144 52.037 -0.144 0.000 0.643 395 A CB -0.271 18.748 19.000 0.031 0.000 0.806 395 A HN 0.431 nan 8.150 nan 0.000 0.451 396 I N -0.631 119.494 120.570 -0.742 0.000 2.286 396 I HA -0.070 4.102 4.170 0.003 0.000 0.245 396 I C 1.117 176.832 176.117 -0.670 0.000 1.104 396 I CA 0.425 61.049 61.300 -1.127 0.000 1.397 396 I CB -0.333 36.989 38.000 -1.131 0.000 1.072 396 I HN 0.474 nan 8.210 nan 0.000 0.417 397 L N 0.000 120.895 121.223 -0.547 0.000 2.949 397 L HA 0.000 4.342 4.340 0.003 0.000 0.249 397 L CA 0.000 54.639 54.840 -0.335 0.000 0.813 397 L CB 0.000 41.864 42.059 -0.325 0.000 0.961 397 L HN 0.000 nan 8.230 nan 0.000 0.502