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 2nu7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 N N 1.794 120.290 118.700 -0.340 0.000 2.493 2 N HA 0.781 5.520 4.740 -0.002 0.000 0.275 2 N C -1.281 173.761 175.510 -0.779 0.000 1.186 2 N CA -0.266 52.434 53.050 -0.583 0.000 0.978 2 N CB 1.424 39.463 38.487 -0.747 0.000 1.184 2 N HN 0.644 nan 8.380 nan 0.000 0.487 3 L N 0.624 121.452 121.223 -0.658 0.000 2.319 3 L HA 0.358 4.697 4.340 -0.002 0.000 0.267 3 L C 0.392 177.007 176.870 -0.425 0.000 1.011 3 L CA -0.926 53.627 54.840 -0.478 0.000 0.818 3 L CB 1.437 43.297 42.059 -0.332 0.000 1.316 3 L HN 0.358 nan 8.230 nan 0.000 0.432 4 H N 0.943 119.928 119.070 -0.142 0.000 2.607 4 H HA 0.001 4.556 4.556 -0.002 0.000 0.367 4 H C 0.555 175.769 175.328 -0.190 0.000 1.181 4 H CA 0.176 56.201 56.048 -0.039 0.000 1.402 4 H CB 1.498 31.235 29.762 -0.042 0.000 1.474 4 H HN 0.716 nan 8.280 nan 0.000 0.596 5 E N 2.307 122.570 120.200 0.105 0.000 2.085 5 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 5 E C 1.586 178.168 176.600 -0.030 0.000 0.994 5 E CA 1.531 57.935 56.400 0.007 0.000 0.801 5 E CB -0.218 29.526 29.700 0.074 0.000 0.743 5 E HN 0.742 nan 8.360 nan 0.000 0.453 6 Y N 0.313 120.610 120.300 -0.004 0.000 2.352 6 Y HA -0.045 4.504 4.550 -0.002 0.000 0.292 6 Y C 1.945 177.804 175.900 -0.069 0.000 1.136 6 Y CA 1.208 59.282 58.100 -0.043 0.000 1.227 6 Y CB -0.488 37.954 38.460 -0.029 0.000 0.991 6 Y HN 0.022 nan 8.280 nan 0.000 0.545 7 Q N 0.813 120.164 119.800 -0.748 0.000 2.137 7 Q HA 0.031 4.370 4.340 -0.002 0.000 0.198 7 Q C 2.610 178.359 176.000 -0.418 0.000 0.960 7 Q CA 0.971 56.419 55.803 -0.591 0.000 0.847 7 Q CB -0.215 28.155 28.738 -0.614 0.000 0.915 7 Q HN 0.643 nan 8.270 nan 0.000 0.448 8 A N 1.706 124.245 122.820 -0.469 0.000 1.902 8 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 8 A C 1.903 178.834 177.584 -1.088 0.000 1.181 8 A CA 1.506 53.103 52.037 -0.733 0.000 0.623 8 A CB -0.264 18.326 19.000 -0.683 0.000 0.818 8 A HN 0.156 nan 8.150 nan 0.000 0.443 9 K N -0.600 119.411 120.400 -0.648 0.000 2.097 9 K HA -0.143 4.175 4.320 -0.002 0.000 0.205 9 K C 2.348 178.849 176.600 -0.165 0.000 1.050 9 K CA 1.468 57.532 56.287 -0.372 0.000 0.938 9 K CB -0.178 32.270 32.500 -0.087 0.000 0.718 9 K HN 0.600 nan 8.250 nan 0.000 0.442 10 Q N 0.721 120.438 119.800 -0.138 0.000 2.061 10 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 10 Q C 2.207 178.198 176.000 -0.015 0.000 0.984 10 Q CA 1.291 57.072 55.803 -0.036 0.000 0.846 10 Q CB -0.134 28.592 28.738 -0.020 0.000 0.902 10 Q HN 0.305 nan 8.270 nan 0.000 0.421 11 L N -0.202 120.964 121.223 -0.094 0.000 2.042 11 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 11 L C 2.291 179.328 176.870 0.278 0.000 1.076 11 L CA 0.984 55.857 54.840 0.056 0.000 0.749 11 L CB -0.401 41.631 42.059 -0.045 0.000 0.893 11 L HN 0.230 nan 8.230 nan 0.000 0.432 12 F N 0.109 120.091 119.950 0.054 0.000 2.069 12 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 12 F C 2.692 178.544 175.800 0.086 0.000 1.113 12 F CA 0.974 59.004 58.000 0.050 0.000 1.214 12 F CB -1.571 37.428 39.000 -0.002 0.000 0.978 12 F HN 0.062 nan 8.300 nan 0.000 0.474 13 A N 0.283 123.254 122.820 0.252 0.000 1.908 13 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 13 A C 2.346 179.999 177.584 0.114 0.000 1.181 13 A CA 1.790 53.912 52.037 0.143 0.000 0.627 13 A CB -0.826 18.226 19.000 0.086 0.000 0.818 13 A HN 0.353 nan 8.150 nan 0.000 0.445 14 R N -2.354 118.217 120.500 0.119 0.000 2.193 14 R HA -0.123 4.216 4.340 -0.002 0.000 0.229 14 R C 0.641 176.895 176.300 -0.077 0.000 1.110 14 R CA 1.334 57.444 56.100 0.018 0.000 0.988 14 R CB -0.270 30.034 30.300 0.007 0.000 0.871 14 R HN 0.678 nan 8.270 nan 0.000 0.458 15 Y N -0.604 119.720 120.300 0.042 0.000 2.607 15 Y HA 0.238 4.786 4.550 -0.002 0.000 0.266 15 Y C 1.300 177.199 175.900 -0.002 0.000 1.178 15 Y CA 0.191 58.301 58.100 0.017 0.000 1.226 15 Y CB 0.945 39.419 38.460 0.022 0.000 1.144 15 Y HN 0.200 nan 8.280 nan 0.000 0.528 16 G N 0.711 109.573 108.800 0.104 0.000 2.153 16 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.252 16 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.252 16 G C 0.002 174.928 174.900 0.043 0.000 0.994 16 G CA 0.158 45.290 45.100 0.054 0.000 0.698 16 G HN 0.286 nan 8.290 nan 0.000 0.521 17 L N 1.065 122.328 121.223 0.066 0.000 2.379 17 L HA 0.526 4.865 4.340 -0.002 0.000 0.269 17 L C -1.515 175.368 176.870 0.022 0.000 1.084 17 L CA -2.151 52.681 54.840 -0.015 0.000 0.802 17 L CB 1.267 43.254 42.059 -0.121 0.000 1.175 17 L HN -0.009 nan 8.230 nan 0.000 0.448 18 P HA 0.404 nan 4.420 nan 0.000 0.292 18 P C -1.359 175.967 177.300 0.044 0.000 1.287 18 P CA -0.227 62.882 63.100 0.014 0.000 0.800 18 P CB 1.919 33.614 31.700 -0.008 0.000 0.945 19 A N 4.769 127.631 122.820 0.070 0.000 2.556 19 A HA 0.797 5.116 4.320 -0.002 0.000 0.294 19 A C -2.829 174.778 177.584 0.039 0.000 1.091 19 A CA -1.747 50.342 52.037 0.087 0.000 0.704 19 A CB 0.460 19.550 19.000 0.150 0.000 1.300 19 A HN 0.309 nan 8.150 nan 0.000 0.406 20 P HA 0.298 nan 4.420 nan 0.000 0.271 20 P C -0.487 176.790 177.300 -0.038 0.000 1.233 20 P CA -0.315 62.785 63.100 0.001 0.000 0.789 20 P CB 0.367 32.071 31.700 0.005 0.000 0.951 21 V N 1.322 121.206 119.914 -0.051 0.000 2.521 21 V HA 0.519 4.638 4.120 -0.002 0.000 0.286 21 V C 0.980 176.936 176.094 -0.229 0.000 1.034 21 V CA 0.963 63.186 62.300 -0.128 0.000 1.045 21 V CB 0.010 31.799 31.823 -0.056 0.000 0.974 21 V HN 0.878 nan 8.190 nan 0.000 0.480 22 G N 3.996 112.512 108.800 -0.474 0.000 2.646 22 G HA2 0.656 4.615 3.960 -0.002 0.000 0.291 22 G HA3 0.656 4.615 3.960 -0.002 0.000 0.291 22 G C -2.218 172.167 174.900 -0.859 0.000 1.445 22 G CA -0.495 44.302 45.100 -0.505 0.000 0.814 22 G HN 0.355 nan 8.290 nan 0.000 0.495 23 Y N -0.431 119.868 120.300 -0.003 0.000 2.492 23 Y HA 0.697 5.245 4.550 -0.002 0.000 0.346 23 Y C 0.415 176.259 175.900 -0.093 0.000 0.997 23 Y CA -0.953 57.124 58.100 -0.038 0.000 1.025 23 Y CB 2.520 40.952 38.460 -0.046 0.000 1.263 23 Y HN 0.829 nan 8.280 nan 0.000 0.454 24 A N 1.974 124.776 122.820 -0.029 0.000 2.289 24 A HA 0.690 5.009 4.320 -0.002 0.000 0.298 24 A C -0.910 176.562 177.584 -0.187 0.000 1.208 24 A CA -0.378 51.487 52.037 -0.287 0.000 0.845 24 A CB -0.255 18.241 19.000 -0.841 0.000 1.125 24 A HN 0.810 nan 8.150 nan 0.000 0.517 25 C N 1.702 120.913 119.300 -0.149 0.000 2.455 25 C HA 0.618 5.077 4.460 -0.002 0.000 0.320 25 C C 1.644 176.575 174.990 -0.099 0.000 1.226 25 C CA 0.094 59.055 59.018 -0.095 0.000 1.569 25 C CB 1.219 28.933 27.740 -0.043 0.000 2.200 25 C HN 0.937 nan 8.230 nan 0.000 0.491 26 T N -2.182 112.321 114.554 -0.085 0.000 3.060 26 T HA 0.182 4.531 4.350 -0.002 0.000 0.249 26 T C 0.497 175.172 174.700 -0.042 0.000 1.079 26 T CA 0.436 62.495 62.100 -0.069 0.000 1.013 26 T CB -0.191 68.638 68.868 -0.065 0.000 0.975 26 T HN 0.854 nan 8.240 nan 0.000 0.518 27 T N -1.761 112.772 114.554 -0.037 0.000 2.903 27 T HA 0.549 4.898 4.350 -0.002 0.000 0.299 27 T C -2.682 172.006 174.700 -0.019 0.000 1.093 27 T CA -1.802 60.282 62.100 -0.026 0.000 1.002 27 T CB 2.135 70.985 68.868 -0.031 0.000 1.127 27 T HN -0.338 nan 8.240 nan 0.000 0.488 28 P HA -0.037 nan 4.420 nan 0.000 0.218 28 P C 1.583 178.870 177.300 -0.022 0.000 1.148 28 P CA 0.711 63.809 63.100 -0.002 0.000 0.822 28 P CB 0.129 31.827 31.700 -0.003 0.000 0.784 29 R N 0.401 120.882 120.500 -0.031 0.000 2.081 29 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 29 R C 2.029 178.293 176.300 -0.059 0.000 1.131 29 R CA 1.608 57.681 56.100 -0.044 0.000 0.960 29 R CB -0.397 29.878 30.300 -0.041 0.000 0.856 29 R HN 0.165 nan 8.270 nan 0.000 0.436 30 E N -0.246 119.920 120.200 -0.057 0.000 2.072 30 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 30 E C 1.956 178.511 176.600 -0.074 0.000 0.985 30 E CA 1.104 57.461 56.400 -0.072 0.000 0.801 30 E CB -0.089 29.572 29.700 -0.065 0.000 0.750 30 E HN 0.486 nan 8.360 nan 0.000 0.452 31 A N 1.969 124.759 122.820 -0.050 0.000 1.908 31 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 31 A C 2.063 179.585 177.584 -0.104 0.000 1.181 31 A CA 1.938 53.949 52.037 -0.043 0.000 0.627 31 A CB -0.664 18.344 19.000 0.014 0.000 0.818 31 A HN 0.436 nan 8.150 nan 0.000 0.445 32 E N -0.157 119.980 120.200 -0.104 0.000 2.107 32 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 32 E C 1.613 178.095 176.600 -0.196 0.000 0.982 32 E CA 1.267 57.571 56.400 -0.160 0.000 0.809 32 E CB -0.420 29.216 29.700 -0.107 0.000 0.756 32 E HN 0.726 nan 8.360 nan 0.000 0.459 33 E N 0.774 120.886 120.200 -0.147 0.000 2.208 33 E HA -0.079 4.269 4.350 -0.002 0.000 0.193 33 E C 2.055 178.550 176.600 -0.173 0.000 0.988 33 E CA 0.750 57.061 56.400 -0.148 0.000 0.828 33 E CB -0.046 29.581 29.700 -0.122 0.000 0.763 33 E HN 0.441 nan 8.360 nan 0.000 0.478 34 A N 1.417 124.137 122.820 -0.167 0.000 2.019 34 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 34 A C 2.355 179.858 177.584 -0.135 0.000 1.164 34 A CA 1.384 53.356 52.037 -0.108 0.000 0.644 34 A CB -0.471 18.545 19.000 0.026 0.000 0.805 34 A HN 0.294 nan 8.150 nan 0.000 0.449 35 A N -0.537 122.045 122.820 -0.398 0.000 1.873 35 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 35 A C 2.462 179.890 177.584 -0.260 0.000 1.193 35 A CA 2.256 53.790 52.037 -0.838 0.000 0.629 35 A CB -0.997 17.162 19.000 -1.402 0.000 0.826 35 A HN 0.440 nan 8.150 nan 0.000 0.447 36 S N -0.650 114.958 115.700 -0.152 0.000 2.402 36 S HA -0.097 4.372 4.470 -0.002 0.000 0.229 36 S C 1.889 176.523 174.600 0.057 0.000 1.021 36 S CA 1.501 59.707 58.200 0.011 0.000 0.974 36 S CB -0.196 62.993 63.200 -0.018 0.000 0.800 36 S HN 0.648 nan 8.310 nan 0.000 0.484 37 K N 0.787 121.200 120.400 0.021 0.000 2.148 37 K HA 0.090 4.409 4.320 -0.002 0.000 0.204 37 K C 1.745 178.473 176.600 0.213 0.000 1.050 37 K CA 0.993 57.315 56.287 0.059 0.000 0.942 37 K CB -0.173 32.266 32.500 -0.101 0.000 0.724 37 K HN 0.341 nan 8.250 nan 0.000 0.446 38 I N 0.088 120.821 120.570 0.271 0.000 2.353 38 I HA -0.100 4.069 4.170 -0.002 0.000 0.248 38 I C 1.354 177.644 176.117 0.288 0.000 1.119 38 I CA 0.879 62.367 61.300 0.313 0.000 1.417 38 I CB -0.146 38.074 38.000 0.367 0.000 1.078 38 I HN 0.406 nan 8.210 nan 0.000 0.421 39 G N 0.156 109.159 108.800 0.339 0.000 2.358 39 G HA2 0.008 3.966 3.960 -0.002 0.000 0.198 39 G HA3 0.008 3.966 3.960 -0.002 0.000 0.198 39 G C -0.514 174.597 174.900 0.352 0.000 1.220 39 G CA -0.365 44.898 45.100 0.271 0.000 1.187 39 G HN 0.448 nan 8.290 nan 0.000 0.544 40 A N 0.637 123.540 122.820 0.139 0.000 2.488 40 A HA 0.666 4.985 4.320 -0.002 0.000 0.249 40 A C 1.350 178.711 177.584 -0.372 0.000 1.083 40 A CA 1.452 53.477 52.037 -0.019 0.000 0.768 40 A CB -0.009 18.957 19.000 -0.057 0.000 1.017 40 A HN 2.329 nan 8.150 nan 0.000 0.496 41 G N 2.037 110.302 108.800 -0.892 0.000 2.529 41 G HA2 0.457 4.416 3.960 -0.002 0.000 0.277 41 G HA3 0.457 4.416 3.960 -0.002 0.000 0.277 41 G C -1.849 172.562 174.900 -0.815 0.000 1.383 41 G CA -0.609 43.386 45.100 -1.841 0.000 1.050 41 G HN 0.688 nan 8.290 nan 0.000 0.526 42 P HA 0.228 nan 4.420 nan 0.000 0.277 42 P C -0.835 176.012 177.300 -0.756 0.000 1.271 42 P CA -0.227 62.434 63.100 -0.732 0.000 0.795 42 P CB 0.990 32.509 31.700 -0.301 0.000 1.101 43 W N -1.050 120.235 121.300 -0.025 0.000 2.761 43 W HA 0.371 5.030 4.660 -0.002 0.000 0.340 43 W C -1.002 175.476 176.519 -0.069 0.000 1.072 43 W CA -0.637 56.687 57.345 -0.035 0.000 1.215 43 W CB 2.022 31.468 29.460 -0.023 0.000 1.420 43 W HN -0.051 nan 8.180 nan 0.000 0.519 44 V N 3.494 123.492 119.914 0.140 0.000 2.432 44 V HA 0.294 4.413 4.120 -0.002 0.000 0.275 44 V C 0.098 176.174 176.094 -0.030 0.000 1.043 44 V CA -0.769 61.541 62.300 0.016 0.000 0.925 44 V CB 0.941 32.766 31.823 0.004 0.000 0.985 44 V HN 0.313 nan 8.190 nan 0.000 0.466 45 V N 2.743 122.539 119.914 -0.197 0.000 2.409 45 V HA 0.720 4.838 4.120 -0.002 0.000 0.291 45 V C -0.592 175.297 176.094 -0.342 0.000 1.020 45 V CA -0.858 61.255 62.300 -0.313 0.000 0.848 45 V CB 1.375 32.840 31.823 -0.597 0.000 0.990 45 V HN 0.877 nan 8.190 nan 0.000 0.430 46 K N 4.173 124.536 120.400 -0.061 0.000 2.463 46 K HA 0.570 4.888 4.320 -0.002 0.000 0.255 46 K C -0.913 175.749 176.600 0.103 0.000 0.942 46 K CA -0.441 55.864 56.287 0.030 0.000 0.814 46 K CB 1.949 34.455 32.500 0.010 0.000 1.122 46 K HN 0.770 nan 8.250 nan 0.000 0.425 47 C N 2.742 122.093 119.300 0.086 0.000 2.611 47 C HA 0.019 4.477 4.460 -0.002 0.000 0.416 47 C C 0.459 175.429 174.990 -0.032 0.000 1.366 47 C CA -0.227 58.757 59.018 -0.057 0.000 1.761 47 C CB -0.387 27.138 27.740 -0.358 0.000 2.619 47 C HN 0.586 nan 8.230 nan 0.000 0.606 48 Q N 2.606 122.385 119.800 -0.035 0.000 2.430 48 Q HA 0.511 4.850 4.340 -0.002 0.000 0.245 48 Q C -0.259 175.791 176.000 0.083 0.000 1.021 48 Q CA 0.001 55.815 55.803 0.018 0.000 0.867 48 Q CB 1.149 29.816 28.738 -0.120 0.000 1.210 48 Q HN 0.729 nan 8.270 nan 0.000 0.487 49 V N -1.182 118.850 119.914 0.196 0.000 3.040 49 V HA 0.414 4.533 4.120 -0.002 0.000 0.312 49 V C 0.799 177.021 176.094 0.212 0.000 1.115 49 V CA -0.787 61.624 62.300 0.184 0.000 0.998 49 V CB 1.792 33.630 31.823 0.026 0.000 1.042 49 V HN 0.780 nan 8.190 nan 0.000 0.433 50 H N 1.682 120.743 119.070 -0.014 0.000 2.357 50 H HA 0.221 4.776 4.556 -0.002 0.000 0.301 50 H C 1.583 176.858 175.328 -0.090 0.000 1.082 50 H CA 0.914 56.886 56.048 -0.126 0.000 1.342 50 H CB 0.272 29.918 29.762 -0.193 0.000 1.389 50 H HN 0.939 nan 8.280 nan 0.000 0.511 51 A N 1.264 124.110 122.820 0.043 0.000 2.466 51 A HA 0.339 4.658 4.320 -0.002 0.000 0.238 51 A C 1.051 178.584 177.584 -0.085 0.000 1.074 51 A CA 0.360 52.365 52.037 -0.054 0.000 0.774 51 A CB 0.004 18.947 19.000 -0.095 0.000 1.015 51 A HN 0.404 nan 8.150 nan 0.000 0.498 52 G N -1.098 107.609 108.800 -0.155 0.000 2.532 52 G HA2 0.546 4.505 3.960 -0.002 0.000 0.291 52 G HA3 0.546 4.505 3.960 -0.002 0.000 0.291 52 G C 1.010 175.747 174.900 -0.271 0.000 1.349 52 G CA -0.085 44.924 45.100 -0.151 0.000 1.038 52 G HN 2.271 nan 8.290 nan 0.000 0.518 53 G N -1.282 107.422 108.800 -0.159 0.000 2.160 53 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.251 53 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.251 53 G C 1.211 176.097 174.900 -0.022 0.000 1.008 53 G CA 0.848 45.907 45.100 -0.068 0.000 0.724 53 G HN 0.703 nan 8.290 nan 0.000 0.514 54 R N -0.141 120.334 120.500 -0.041 0.000 2.090 54 R HA 0.072 4.411 4.340 -0.002 0.000 0.228 54 R C 2.986 179.278 176.300 -0.014 0.000 1.110 54 R CA 1.308 57.372 56.100 -0.059 0.000 0.973 54 R CB -0.396 29.861 30.300 -0.071 0.000 0.869 54 R HN 0.410 nan 8.270 nan 0.000 0.440 55 G N 1.807 110.625 108.800 0.029 0.000 2.446 55 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 55 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 55 G C 1.228 176.174 174.900 0.077 0.000 1.168 55 G CA 0.569 45.700 45.100 0.053 0.000 0.771 55 G HN 0.203 nan 8.290 nan 0.000 0.551 56 K N 0.756 121.216 120.400 0.099 0.000 2.365 56 K HA 0.124 4.443 4.320 -0.002 0.000 0.199 56 K C 2.347 179.014 176.600 0.113 0.000 1.045 56 K CA 0.756 57.111 56.287 0.112 0.000 0.962 56 K CB 0.051 32.637 32.500 0.143 0.000 0.759 56 K HN 0.314 nan 8.250 nan 0.000 0.469 57 A N 0.401 123.275 122.820 0.091 0.000 2.275 57 A HA 0.277 4.596 4.320 -0.002 0.000 0.212 57 A C 1.313 178.978 177.584 0.135 0.000 1.201 57 A CA 0.703 52.797 52.037 0.095 0.000 0.843 57 A CB 0.001 19.025 19.000 0.039 0.000 0.873 57 A HN 0.358 nan 8.150 nan 0.000 0.492 58 G N -1.955 106.928 108.800 0.137 0.000 2.157 58 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.239 58 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.239 58 G C 1.031 176.067 174.900 0.227 0.000 0.982 58 G CA 0.275 45.526 45.100 0.253 0.000 0.650 58 G HN 1.295 nan 8.290 nan 0.000 0.527 59 G N -0.801 107.954 108.800 -0.075 0.000 3.088 59 G HA2 0.456 4.415 3.960 -0.002 0.000 0.212 59 G HA3 0.456 4.415 3.960 -0.002 0.000 0.212 59 G C 0.186 175.122 174.900 0.060 0.000 1.173 59 G CA 0.871 45.802 45.100 -0.282 0.000 0.779 59 G HN 1.104 nan 8.290 nan 0.000 0.540 60 V N 0.797 120.765 119.914 0.091 0.000 2.569 60 V HA 0.523 4.642 4.120 -0.002 0.000 0.301 60 V C -1.021 175.061 176.094 -0.020 0.000 1.044 60 V CA -0.989 61.313 62.300 0.002 0.000 0.874 60 V CB 2.076 33.900 31.823 0.001 0.000 1.002 60 V HN -0.009 nan 8.190 nan 0.000 0.424 61 K N 3.024 123.309 120.400 -0.191 0.000 2.477 61 K HA 0.704 5.023 4.320 -0.002 0.000 0.255 61 K C -1.342 175.169 176.600 -0.148 0.000 0.952 61 K CA -0.752 55.450 56.287 -0.141 0.000 0.826 61 K CB 2.940 35.350 32.500 -0.150 0.000 1.331 61 K HN 0.345 nan 8.250 nan 0.000 0.437 62 V N 2.350 122.230 119.914 -0.057 0.000 2.347 62 V HA 0.382 4.501 4.120 -0.002 0.000 0.280 62 V C 0.018 176.110 176.094 -0.002 0.000 1.021 62 V CA -0.858 61.423 62.300 -0.031 0.000 0.847 62 V CB 1.313 33.122 31.823 -0.024 0.000 0.990 62 V HN 0.560 nan 8.190 nan 0.000 0.444 63 V N 2.494 122.434 119.914 0.043 0.000 3.019 63 V HA 0.716 4.835 4.120 -0.002 0.000 0.317 63 V C 0.158 176.343 176.094 0.152 0.000 1.094 63 V CA -0.695 61.667 62.300 0.104 0.000 1.000 63 V CB 2.213 34.113 31.823 0.129 0.000 1.060 63 V HN 0.808 nan 8.190 nan 0.000 0.443 64 N N 0.187 118.973 118.700 0.143 0.000 2.197 64 N HA 0.265 5.004 4.740 -0.002 0.000 0.228 64 N C -0.043 175.651 175.510 0.306 0.000 1.212 64 N CA 0.285 53.377 53.050 0.071 0.000 0.883 64 N CB 0.549 39.016 38.487 -0.034 0.000 1.107 64 N HN 0.981 nan 8.380 nan 0.000 0.519 65 S N -1.126 114.837 115.700 0.439 0.000 2.540 65 S HA 0.406 4.874 4.470 -0.002 0.000 0.275 65 S C 0.402 175.139 174.600 0.229 0.000 1.123 65 S CA -0.913 57.517 58.200 0.382 0.000 0.907 65 S CB 2.333 65.646 63.200 0.188 0.000 1.081 65 S HN 0.019 nan 8.310 nan 0.000 0.476 66 K N 1.110 121.546 120.400 0.060 0.000 2.113 66 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 66 K C 1.291 177.869 176.600 -0.037 0.000 1.047 66 K CA 2.126 58.330 56.287 -0.139 0.000 0.928 66 K CB -0.256 32.165 32.500 -0.131 0.000 0.716 66 K HN 0.652 nan 8.250 nan 0.000 0.446 67 E N 0.965 121.179 120.200 0.024 0.000 2.153 67 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 67 E C 1.539 178.175 176.600 0.060 0.000 0.988 67 E CA 1.236 57.657 56.400 0.034 0.000 0.811 67 E CB -0.158 29.567 29.700 0.042 0.000 0.746 67 E HN 0.247 nan 8.360 nan 0.000 0.466 68 D N -0.107 120.347 120.400 0.091 0.000 2.149 68 D HA -0.029 4.609 4.640 -0.002 0.000 0.201 68 D C 1.925 178.313 176.300 0.145 0.000 0.972 68 D CA 0.549 54.623 54.000 0.124 0.000 0.835 68 D CB -0.058 40.827 40.800 0.142 0.000 0.966 68 D HN 0.181 nan 8.370 nan 0.000 0.476 69 I N 0.658 121.283 120.570 0.093 0.000 2.142 69 I HA -0.274 3.895 4.170 -0.002 0.000 0.240 69 I C 2.590 178.786 176.117 0.133 0.000 1.078 69 I CA 0.954 62.302 61.300 0.079 0.000 1.343 69 I CB -0.172 37.785 38.000 -0.073 0.000 1.046 69 I HN -0.060 nan 8.210 nan 0.000 0.405 70 R N 1.553 122.090 120.500 0.060 0.000 2.080 70 R HA -0.212 4.127 4.340 -0.002 0.000 0.236 70 R C 2.348 178.695 176.300 0.078 0.000 1.137 70 R CA 2.028 58.158 56.100 0.050 0.000 0.943 70 R CB -0.496 29.810 30.300 0.011 0.000 0.846 70 R HN 0.334 nan 8.270 nan 0.000 0.431 71 A N 0.204 123.077 122.820 0.088 0.000 1.883 71 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 71 A C 2.143 179.788 177.584 0.102 0.000 1.186 71 A CA 1.600 53.680 52.037 0.072 0.000 0.624 71 A CB -0.964 18.082 19.000 0.078 0.000 0.822 71 A HN 0.581 nan 8.150 nan 0.000 0.444 72 F N 0.811 120.794 119.950 0.055 0.000 2.075 72 F HA -0.071 4.455 4.527 -0.002 0.000 0.297 72 F C 2.583 178.478 175.800 0.158 0.000 1.113 72 F CA 1.446 59.524 58.000 0.130 0.000 1.218 72 F CB -0.486 38.621 39.000 0.177 0.000 0.984 72 F HN 0.259 nan 8.300 nan 0.000 0.472 73 A N -0.029 122.955 122.820 0.274 0.000 1.883 73 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 73 A C 2.123 179.711 177.584 0.007 0.000 1.186 73 A CA 2.070 54.193 52.037 0.144 0.000 0.624 73 A CB -1.083 17.994 19.000 0.128 0.000 0.822 73 A HN 0.566 nan 8.150 nan 0.000 0.444 74 E N -0.811 119.379 120.200 -0.017 0.000 2.118 74 E HA -0.233 4.116 4.350 -0.002 0.000 0.195 74 E C 1.997 178.504 176.600 -0.155 0.000 0.992 74 E CA 1.261 57.621 56.400 -0.066 0.000 0.804 74 E CB -0.167 29.501 29.700 -0.053 0.000 0.741 74 E HN 0.699 nan 8.360 nan 0.000 0.458 75 N N -0.599 117.944 118.700 -0.262 0.000 2.188 75 N HA -0.151 4.587 4.740 -0.002 0.000 0.184 75 N C 1.103 176.216 175.510 -0.661 0.000 1.018 75 N CA 1.332 54.073 53.050 -0.516 0.000 0.858 75 N CB -0.024 38.028 38.487 -0.725 0.000 0.989 75 N HN 0.203 nan 8.380 nan 0.000 0.426 76 W N 0.155 121.259 121.300 -0.326 0.000 2.640 76 W HA 0.368 5.027 4.660 -0.002 0.000 0.271 76 W C 0.050 176.469 176.519 -0.166 0.000 1.218 76 W CA -0.716 56.459 57.345 -0.284 0.000 1.382 76 W CB -0.144 29.048 29.460 -0.448 0.000 1.067 76 W HN -0.150 nan 8.180 nan 0.000 0.590 77 L N 1.872 123.143 121.223 0.079 0.000 2.628 77 L HA 0.049 4.388 4.340 -0.002 0.000 0.274 77 L C 1.512 178.394 176.870 0.021 0.000 1.209 77 L CA 1.378 56.242 54.840 0.040 0.000 0.930 77 L CB -0.410 41.656 42.059 0.011 0.000 1.183 77 L HN 0.521 nan 8.230 nan 0.000 0.492 78 G N 2.202 111.019 108.800 0.028 0.000 2.179 78 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 78 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 78 G C 0.281 175.199 174.900 0.029 0.000 0.977 78 G CA 0.458 45.568 45.100 0.017 0.000 0.641 78 G HN 0.601 nan 8.290 nan 0.000 0.533 79 K N 0.279 120.716 120.400 0.062 0.000 2.139 79 K HA 0.685 5.004 4.320 -0.002 0.000 0.243 79 K C 0.318 177.006 176.600 0.146 0.000 0.983 79 K CA -1.001 55.334 56.287 0.079 0.000 0.890 79 K CB 0.701 33.225 32.500 0.040 0.000 1.090 79 K HN 0.213 nan 8.250 nan 0.000 0.445 80 R N 1.692 122.278 120.500 0.144 0.000 2.407 80 R HA 0.321 4.660 4.340 -0.002 0.000 0.303 80 R C -0.929 175.500 176.300 0.215 0.000 0.981 80 R CA -0.992 55.188 56.100 0.133 0.000 0.905 80 R CB 1.028 31.377 30.300 0.081 0.000 1.099 80 R HN 0.343 nan 8.270 nan 0.000 0.459 81 L N 3.507 124.799 121.223 0.116 0.000 2.272 81 L HA 0.324 4.663 4.340 -0.002 0.000 0.289 81 L C -0.965 175.919 176.870 0.023 0.000 1.032 81 L CA -0.407 54.454 54.840 0.036 0.000 0.810 81 L CB 1.679 43.586 42.059 -0.252 0.000 1.205 81 L HN 0.304 nan 8.230 nan 0.000 0.422 82 V N 4.781 124.737 119.914 0.070 0.000 2.394 82 V HA 0.678 4.797 4.120 -0.002 0.000 0.282 82 V C 0.507 176.619 176.094 0.030 0.000 1.031 82 V CA 0.008 62.338 62.300 0.049 0.000 0.881 82 V CB 1.238 33.106 31.823 0.076 0.000 0.982 82 V HN 0.966 nan 8.190 nan 0.000 0.451 83 T N 1.126 115.676 114.554 -0.006 0.000 2.858 83 T HA 0.431 4.780 4.350 -0.002 0.000 0.285 83 T C 0.542 175.242 174.700 0.000 0.000 1.052 83 T CA -0.361 61.726 62.100 -0.022 0.000 1.009 83 T CB 1.314 70.102 68.868 -0.134 0.000 1.241 83 T HN 0.612 nan 8.240 nan 0.000 0.542 84 Y N -0.372 119.940 120.300 0.019 0.000 2.632 84 Y HA 0.321 4.869 4.550 -0.002 0.000 0.301 84 Y C 1.716 177.623 175.900 0.013 0.000 1.172 84 Y CA 0.352 58.462 58.100 0.017 0.000 1.328 84 Y CB -0.518 37.952 38.460 0.016 0.000 1.016 84 Y HN 0.601 nan 8.280 nan 0.000 0.529 85 Q N 0.855 120.411 119.800 -0.407 0.000 2.217 85 Q HA 0.169 4.508 4.340 -0.002 0.000 0.217 85 Q C 0.215 176.139 176.000 -0.127 0.000 0.844 85 Q CA 0.408 56.029 55.803 -0.305 0.000 0.957 85 Q CB 0.770 29.219 28.738 -0.482 0.000 1.127 85 Q HN 0.575 nan 8.270 nan 0.000 0.503 86 T N -1.946 112.560 114.554 -0.079 0.000 2.938 86 T HA 0.344 4.692 4.350 -0.002 0.000 0.285 86 T C -0.080 174.620 174.700 -0.000 0.000 1.028 86 T CA -0.935 61.146 62.100 -0.033 0.000 1.005 86 T CB 1.651 70.504 68.868 -0.025 0.000 1.157 86 T HN 0.016 nan 8.240 nan 0.000 0.550 87 D N -0.040 120.367 120.400 0.011 0.000 2.447 87 D HA 0.385 5.024 4.640 -0.002 0.000 0.265 87 D C 1.473 177.791 176.300 0.031 0.000 1.250 87 D CA -0.344 53.669 54.000 0.023 0.000 1.046 87 D CB 0.019 40.833 40.800 0.024 0.000 1.095 87 D HN 0.691 nan 8.370 nan 0.000 0.555 88 A N -0.462 122.379 122.820 0.036 0.000 2.172 88 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 88 A C 1.716 179.324 177.584 0.041 0.000 1.154 88 A CA 1.000 53.061 52.037 0.041 0.000 0.701 88 A CB -0.975 18.048 19.000 0.039 0.000 0.789 88 A HN 0.548 nan 8.150 nan 0.000 0.465 89 N N -0.748 117.974 118.700 0.038 0.000 2.422 89 N HA 0.275 5.014 4.740 -0.002 0.000 0.181 89 N C 1.000 176.534 175.510 0.040 0.000 1.080 89 N CA 1.140 54.213 53.050 0.039 0.000 0.893 89 N CB 0.107 38.617 38.487 0.037 0.000 0.973 89 N HN 0.627 nan 8.380 nan 0.000 0.456 90 G N 0.046 108.867 108.800 0.035 0.000 2.752 90 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.234 90 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.234 90 G C -0.791 174.122 174.900 0.021 0.000 1.367 90 G CA -0.479 44.639 45.100 0.030 0.000 0.879 90 G HN 0.319 nan 8.290 nan 0.000 0.563 91 Q N 0.672 120.479 119.800 0.012 0.000 2.375 91 Q HA 0.520 4.859 4.340 -0.002 0.000 0.271 91 Q C -2.340 173.669 176.000 0.015 0.000 1.074 91 Q CA -1.804 54.000 55.803 0.003 0.000 0.808 91 Q CB 3.142 31.869 28.738 -0.018 0.000 1.327 91 Q HN 0.564 nan 8.270 nan 0.000 0.441 92 P HA 0.012 nan 4.420 nan 0.000 0.271 92 P C -0.719 176.591 177.300 0.018 0.000 1.216 92 P CA -0.044 63.072 63.100 0.027 0.000 0.771 92 P CB 0.814 32.526 31.700 0.020 0.000 0.864 93 V N 4.849 124.781 119.914 0.031 0.000 2.318 93 V HA 0.192 4.311 4.120 -0.002 0.000 0.271 93 V C 1.153 177.245 176.094 -0.003 0.000 1.030 93 V CA -0.118 62.184 62.300 0.005 0.000 0.844 93 V CB 0.238 32.083 31.823 0.036 0.000 1.015 93 V HN 0.546 nan 8.190 nan 0.000 0.460 94 N N 3.408 122.080 118.700 -0.046 0.000 2.184 94 N HA 0.167 4.905 4.740 -0.002 0.000 0.206 94 N C 0.122 175.574 175.510 -0.096 0.000 1.151 94 N CA 0.056 53.075 53.050 -0.051 0.000 0.878 94 N CB 1.422 39.885 38.487 -0.039 0.000 1.014 94 N HN 0.624 nan 8.380 nan 0.000 0.512 95 Q N 0.271 119.988 119.800 -0.138 0.000 2.345 95 Q HA 0.486 4.825 4.340 -0.002 0.000 0.275 95 Q C -1.381 174.546 176.000 -0.122 0.000 1.063 95 Q CA -0.389 55.297 55.803 -0.195 0.000 0.819 95 Q CB 2.737 31.240 28.738 -0.393 0.000 1.356 95 Q HN -0.041 nan 8.270 nan 0.000 0.418 96 I N 2.721 123.248 120.570 -0.072 0.000 2.406 96 I HA 0.338 4.507 4.170 -0.002 0.000 0.290 96 I C -0.952 175.152 176.117 -0.021 0.000 0.999 96 I CA -0.816 60.507 61.300 0.037 0.000 1.124 96 I CB 1.384 39.476 38.000 0.153 0.000 1.289 96 I HN 0.549 nan 8.210 nan 0.000 0.441 97 L N 8.341 129.563 121.223 -0.002 0.000 2.275 97 L HA 0.514 4.853 4.340 -0.002 0.000 0.288 97 L C -0.657 176.218 176.870 0.008 0.000 1.046 97 L CA -0.133 54.697 54.840 -0.017 0.000 0.805 97 L CB 1.387 43.456 42.059 0.016 0.000 1.193 97 L HN 0.292 nan 8.230 nan 0.000 0.426 98 V N 5.879 125.801 119.914 0.014 0.000 2.350 98 V HA 0.528 4.647 4.120 -0.002 0.000 0.285 98 V C -0.243 175.873 176.094 0.035 0.000 1.014 98 V CA -0.525 61.793 62.300 0.030 0.000 0.831 98 V CB 1.019 32.854 31.823 0.021 0.000 1.000 98 V HN 0.905 nan 8.190 nan 0.000 0.433 99 E N 3.861 124.095 120.200 0.058 0.000 2.410 99 E HA 0.870 5.219 4.350 -0.002 0.000 0.269 99 E C -0.437 176.244 176.600 0.134 0.000 0.937 99 E CA -1.162 55.265 56.400 0.045 0.000 0.793 99 E CB 2.096 31.793 29.700 -0.005 0.000 1.314 99 E HN 0.610 nan 8.360 nan 0.000 0.447 100 A N 0.913 123.795 122.820 0.103 0.000 2.483 100 A HA 0.475 4.793 4.320 -0.002 0.000 0.238 100 A C 0.417 178.018 177.584 0.028 0.000 1.070 100 A CA 0.233 52.327 52.037 0.094 0.000 0.770 100 A CB -0.026 19.006 19.000 0.052 0.000 1.008 100 A HN 0.720 nan 8.150 nan 0.000 0.497 101 A N 1.848 124.651 122.820 -0.029 0.000 2.425 101 A HA 0.548 4.866 4.320 -0.002 0.000 0.242 101 A C 0.550 178.115 177.584 -0.032 0.000 1.077 101 A CA 0.351 52.360 52.037 -0.047 0.000 0.781 101 A CB -0.038 18.898 19.000 -0.107 0.000 1.020 101 A HN 0.882 nan 8.150 nan 0.000 0.494 102 T N 1.671 116.213 114.554 -0.021 0.000 2.841 102 T HA 0.368 4.717 4.350 -0.002 0.000 0.283 102 T C -1.148 173.543 174.700 -0.014 0.000 1.000 102 T CA -0.475 61.618 62.100 -0.012 0.000 0.977 102 T CB 1.051 69.920 68.868 0.002 0.000 0.979 102 T HN 0.587 nan 8.240 nan 0.000 0.446 103 D N 3.315 123.707 120.400 -0.013 0.000 2.393 103 D HA 0.235 4.874 4.640 -0.002 0.000 0.232 103 D C 0.185 176.484 176.300 -0.002 0.000 1.192 103 D CA -0.039 53.954 54.000 -0.012 0.000 0.882 103 D CB 0.672 41.464 40.800 -0.013 0.000 1.038 103 D HN 0.451 nan 8.370 nan 0.000 0.499 104 I N 1.808 122.379 120.570 0.002 0.000 2.396 104 I HA 0.119 4.287 4.170 -0.002 0.000 0.289 104 I C 1.320 177.443 176.117 0.010 0.000 1.056 104 I CA -0.260 61.045 61.300 0.010 0.000 1.365 104 I CB 1.514 39.522 38.000 0.014 0.000 1.407 104 I HN 0.334 nan 8.210 nan 0.000 0.509 105 A N 6.379 129.207 122.820 0.013 0.000 1.942 105 A HA 0.185 4.504 4.320 -0.002 0.000 0.209 105 A C 0.855 178.450 177.584 0.018 0.000 1.214 105 A CA 0.703 52.748 52.037 0.013 0.000 0.686 105 A CB 0.353 19.360 19.000 0.012 0.000 0.871 105 A HN 0.696 nan 8.150 nan 0.000 0.460 106 K N 0.089 120.503 120.400 0.023 0.000 2.546 106 K HA 0.398 4.717 4.320 -0.002 0.000 0.264 106 K C -1.833 174.790 176.600 0.039 0.000 0.937 106 K CA -0.423 55.882 56.287 0.029 0.000 0.833 106 K CB 1.630 34.147 32.500 0.027 0.000 1.378 106 K HN 0.263 nan 8.250 nan 0.000 0.432 107 E N 3.734 123.961 120.200 0.045 0.000 2.151 107 E HA 0.372 4.721 4.350 -0.002 0.000 0.275 107 E C -0.758 175.890 176.600 0.079 0.000 0.936 107 E CA -0.583 55.853 56.400 0.060 0.000 0.777 107 E CB 1.486 31.221 29.700 0.059 0.000 1.108 107 E HN 0.330 nan 8.360 nan 0.000 0.401 108 L N 2.014 123.295 121.223 0.097 0.000 2.271 108 L HA 0.582 4.921 4.340 -0.002 0.000 0.265 108 L C -0.980 176.000 176.870 0.183 0.000 1.013 108 L CA -1.284 53.637 54.840 0.135 0.000 0.820 108 L CB 1.082 43.222 42.059 0.135 0.000 1.352 108 L HN 0.507 nan 8.230 nan 0.000 0.443 109 Y N 1.188 121.541 120.300 0.088 0.000 2.391 109 Y HA 0.710 5.259 4.550 -0.002 0.000 0.341 109 Y C -1.465 174.517 175.900 0.137 0.000 0.965 109 Y CA -0.917 57.236 58.100 0.088 0.000 1.067 109 Y CB 1.833 40.326 38.460 0.056 0.000 1.199 109 Y HN 0.383 nan 8.280 nan 0.000 0.450 110 L N 5.510 126.500 121.223 -0.387 0.000 2.464 110 L HA 0.970 5.309 4.340 -0.002 0.000 0.266 110 L C -0.941 175.700 176.870 -0.382 0.000 0.965 110 L CA -0.053 54.742 54.840 -0.075 0.000 0.833 110 L CB 2.054 44.142 42.059 0.049 0.000 1.296 110 L HN 0.796 nan 8.230 nan 0.000 0.405 111 G N 2.551 111.306 108.800 -0.074 0.000 2.645 111 G HA2 0.938 4.896 3.960 -0.002 0.000 0.292 111 G HA3 0.938 4.896 3.960 -0.002 0.000 0.292 111 G C -2.125 172.629 174.900 -0.244 0.000 1.415 111 G CA -0.166 44.853 45.100 -0.135 0.000 0.785 111 G HN 1.139 nan 8.290 nan 0.000 0.483 112 A N -1.182 121.424 122.820 -0.357 0.000 2.589 112 A HA 0.962 5.281 4.320 -0.002 0.000 0.296 112 A C -0.652 176.810 177.584 -0.203 0.000 1.062 112 A CA 0.000 51.634 52.037 -0.672 0.000 0.686 112 A CB 1.458 19.361 19.000 -1.828 0.000 1.282 112 A HN 2.321 nan 8.150 nan 0.000 0.404 113 V N -1.720 118.074 119.914 -0.200 0.000 3.226 113 V HA 0.843 4.962 4.120 -0.002 0.000 0.304 113 V C -0.803 175.269 176.094 -0.036 0.000 1.336 113 V CA -0.937 61.384 62.300 0.036 0.000 1.066 113 V CB 1.354 33.188 31.823 0.019 0.000 1.087 113 V HN 0.986 nan 8.190 nan 0.000 0.451 114 V N 2.259 122.229 119.914 0.094 0.000 2.385 114 V HA 0.352 4.471 4.120 -0.002 0.000 0.269 114 V C -0.173 175.929 176.094 0.014 0.000 1.043 114 V CA 0.156 62.486 62.300 0.049 0.000 0.906 114 V CB 0.824 32.715 31.823 0.113 0.000 0.995 114 V HN 1.002 nan 8.190 nan 0.000 0.467 115 D N 5.050 125.445 120.400 -0.009 0.000 2.316 115 D HA 0.183 4.822 4.640 -0.002 0.000 0.245 115 D C 1.158 177.461 176.300 0.005 0.000 1.171 115 D CA -0.294 53.704 54.000 -0.004 0.000 0.856 115 D CB 1.029 41.825 40.800 -0.007 0.000 1.090 115 D HN 0.419 nan 8.370 nan 0.000 0.476 116 R N 2.291 122.795 120.500 0.007 0.000 2.148 116 R HA -0.072 4.267 4.340 -0.002 0.000 0.223 116 R C 1.905 178.210 176.300 0.008 0.000 1.088 116 R CA 0.373 56.479 56.100 0.009 0.000 0.985 116 R CB -0.064 30.240 30.300 0.006 0.000 0.880 116 R HN 0.356 nan 8.270 nan 0.000 0.451 117 S N 0.941 116.644 115.700 0.006 0.000 2.345 117 S HA -0.109 4.360 4.470 -0.002 0.000 0.219 117 S C 1.975 176.581 174.600 0.010 0.000 1.031 117 S CA 1.734 59.938 58.200 0.006 0.000 0.984 117 S CB -0.020 63.182 63.200 0.005 0.000 0.874 117 S HN 0.438 nan 8.310 nan 0.000 0.451 118 S N 0.399 116.106 115.700 0.011 0.000 2.558 118 S HA 0.242 4.710 4.470 -0.002 0.000 0.217 118 S C 0.526 175.135 174.600 0.016 0.000 0.975 118 S CA -0.030 58.178 58.200 0.015 0.000 0.912 118 S CB -0.408 62.802 63.200 0.017 0.000 0.776 118 S HN 0.601 nan 8.310 nan 0.000 0.526 119 R N 0.900 121.408 120.500 0.014 0.000 3.336 119 R HA -0.098 4.241 4.340 -0.002 0.000 0.260 119 R C -0.792 175.518 176.300 0.017 0.000 1.032 119 R CA 0.483 56.593 56.100 0.017 0.000 0.693 119 R CB -1.516 28.795 30.300 0.019 0.000 1.134 119 R HN 0.373 nan 8.270 nan 0.000 0.433 120 R N -0.646 119.860 120.500 0.010 0.000 2.799 120 R HA 0.436 4.775 4.340 -0.002 0.000 0.270 120 R C -0.499 175.780 176.300 -0.034 0.000 1.010 120 R CA -1.090 55.011 56.100 0.001 0.000 0.916 120 R CB 1.352 31.659 30.300 0.012 0.000 1.228 120 R HN -0.032 nan 8.270 nan 0.000 0.469 121 V N 1.931 121.797 119.914 -0.080 0.000 2.488 121 V HA 0.235 4.354 4.120 -0.002 0.000 0.277 121 V C 0.018 176.023 176.094 -0.149 0.000 1.046 121 V CA -0.355 61.795 62.300 -0.249 0.000 0.986 121 V CB 1.380 32.940 31.823 -0.438 0.000 0.989 121 V HN 0.339 nan 8.190 nan 0.000 0.475 122 V N 6.299 126.112 119.914 -0.168 0.000 2.448 122 V HA 0.482 4.601 4.120 -0.002 0.000 0.295 122 V C -0.460 175.585 176.094 -0.081 0.000 1.025 122 V CA -0.589 61.692 62.300 -0.031 0.000 0.859 122 V CB 1.668 33.485 31.823 -0.010 0.000 0.988 122 V HN 0.631 nan 8.190 nan 0.000 0.431 123 F N 5.709 125.663 119.950 0.008 0.000 2.399 123 F HA 0.715 5.241 4.527 -0.002 0.000 0.334 123 F C 0.395 176.261 175.800 0.110 0.000 1.097 123 F CA -0.510 57.537 58.000 0.078 0.000 1.076 123 F CB 1.685 40.824 39.000 0.232 0.000 1.162 123 F HN 0.399 nan 8.300 nan 0.000 0.495 124 M N 2.900 122.657 119.600 0.261 0.000 2.386 124 M HA 0.905 5.384 4.480 -0.002 0.000 0.293 124 M C -1.785 174.730 176.300 0.358 0.000 1.120 124 M CA -0.772 54.675 55.300 0.245 0.000 0.909 124 M CB 1.946 34.633 32.600 0.145 0.000 1.661 124 M HN 0.554 nan 8.290 nan 0.000 0.452 125 A N 1.809 124.821 122.820 0.320 0.000 2.454 125 A HA 0.930 5.249 4.320 -0.002 0.000 0.302 125 A C -1.070 176.666 177.584 0.254 0.000 1.079 125 A CA -0.679 51.574 52.037 0.360 0.000 0.731 125 A CB 2.142 21.348 19.000 0.343 0.000 1.299 125 A HN 0.966 nan 8.150 nan 0.000 0.413 126 S N -0.967 114.885 115.700 0.253 0.000 2.547 126 S HA 0.523 4.992 4.470 -0.002 0.000 0.270 126 S C 0.662 175.343 174.600 0.135 0.000 1.150 126 S CA 0.358 58.641 58.200 0.137 0.000 0.850 126 S CB 1.252 64.461 63.200 0.014 0.000 1.118 126 S HN 1.564 nan 8.310 nan 0.000 0.461 127 T N 0.085 114.693 114.554 0.090 0.000 3.113 127 T HA 0.188 4.537 4.350 -0.002 0.000 0.256 127 T C 0.253 174.988 174.700 0.059 0.000 1.131 127 T CA 0.391 62.532 62.100 0.069 0.000 1.074 127 T CB -0.183 68.717 68.868 0.054 0.000 0.944 127 T HN 0.474 nan 8.240 nan 0.000 0.516 128 E N 2.418 122.645 120.200 0.044 0.000 2.392 128 E HA 0.345 4.693 4.350 -0.002 0.000 0.307 128 E C 0.831 177.472 176.600 0.067 0.000 1.505 128 E CA -0.325 56.090 56.400 0.025 0.000 1.716 128 E CB -0.237 29.442 29.700 -0.035 0.000 1.450 128 E HN 0.635 nan 8.360 nan 0.000 0.484 129 G N -0.792 108.073 108.800 0.108 0.000 2.606 129 G HA2 0.365 4.324 3.960 -0.002 0.000 0.252 129 G HA3 0.365 4.324 3.960 -0.002 0.000 0.252 129 G C 0.969 175.934 174.900 0.109 0.000 1.206 129 G CA 0.026 45.218 45.100 0.152 0.000 0.861 129 G HN 0.378 nan 8.290 nan 0.000 0.561 130 G N -1.984 106.892 108.800 0.127 0.000 2.159 130 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.256 130 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.256 130 G C 0.134 175.082 174.900 0.080 0.000 0.977 130 G CA 0.488 45.644 45.100 0.094 0.000 0.652 130 G HN 1.298 nan 8.290 nan 0.000 0.531 131 V N 0.354 120.315 119.914 0.078 0.000 2.769 131 V HA 0.574 4.693 4.120 -0.002 0.000 0.312 131 V C 0.169 176.285 176.094 0.038 0.000 1.061 131 V CA -1.416 60.907 62.300 0.037 0.000 0.931 131 V CB 1.971 33.792 31.823 -0.003 0.000 1.010 131 V HN 0.206 nan 8.190 nan 0.000 0.433 132 E N 2.556 122.773 120.200 0.029 0.000 2.366 132 E HA 0.081 4.430 4.350 -0.002 0.000 0.266 132 E C 0.968 177.533 176.600 -0.057 0.000 1.015 132 E CA 0.107 56.528 56.400 0.036 0.000 0.906 132 E CB 0.960 30.697 29.700 0.062 0.000 0.979 132 E HN 0.614 nan 8.360 nan 0.000 0.443 133 I N 3.036 123.532 120.570 -0.123 0.000 2.454 133 I HA -0.261 3.908 4.170 -0.002 0.000 0.254 133 I C 1.611 177.608 176.117 -0.201 0.000 1.156 133 I CA 1.400 62.504 61.300 -0.327 0.000 1.433 133 I CB 0.124 37.737 38.000 -0.644 0.000 1.082 133 I HN 0.582 nan 8.210 nan 0.000 0.432 134 E N 0.630 120.768 120.200 -0.102 0.000 2.110 134 E HA -0.286 4.063 4.350 -0.002 0.000 0.193 134 E C 2.177 178.731 176.600 -0.077 0.000 0.988 134 E CA 1.233 57.590 56.400 -0.072 0.000 0.804 134 E CB 0.034 29.717 29.700 -0.027 0.000 0.745 134 E HN 0.445 nan 8.360 nan 0.000 0.458 135 K N 0.478 120.832 120.400 -0.076 0.000 2.031 135 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 135 K C 2.029 178.572 176.600 -0.095 0.000 1.049 135 K CA 1.188 57.430 56.287 -0.074 0.000 0.939 135 K CB 0.015 32.476 32.500 -0.065 0.000 0.717 135 K HN -0.036 nan 8.250 nan 0.000 0.438 136 V N 1.747 121.586 119.914 -0.124 0.000 2.332 136 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 136 V C 2.553 178.549 176.094 -0.164 0.000 1.055 136 V CA 2.097 64.305 62.300 -0.155 0.000 1.038 136 V CB -0.836 30.867 31.823 -0.200 0.000 0.651 136 V HN 0.540 nan 8.190 nan 0.000 0.450 137 A N -0.916 121.810 122.820 -0.155 0.000 1.969 137 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 137 A C 2.287 179.815 177.584 -0.094 0.000 1.169 137 A CA 1.563 53.520 52.037 -0.133 0.000 0.635 137 A CB -0.369 18.560 19.000 -0.118 0.000 0.810 137 A HN 0.476 nan 8.150 nan 0.000 0.445 138 E N 0.375 120.527 120.200 -0.080 0.000 2.028 138 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 138 E C 1.910 178.479 176.600 -0.051 0.000 0.988 138 E CA 1.632 57.998 56.400 -0.056 0.000 0.799 138 E CB -0.205 29.466 29.700 -0.049 0.000 0.755 138 E HN 0.767 nan 8.360 nan 0.000 0.447 139 E N -0.613 119.549 120.200 -0.062 0.000 2.086 139 E HA -0.028 4.321 4.350 -0.002 0.000 0.190 139 E C 0.584 177.153 176.600 -0.052 0.000 0.975 139 E CA 1.242 57.613 56.400 -0.048 0.000 0.813 139 E CB 0.227 29.897 29.700 -0.049 0.000 0.768 139 E HN 0.165 nan 8.360 nan 0.000 0.457 140 T N -1.399 113.077 114.554 -0.130 0.000 3.418 140 T HA 0.200 4.549 4.350 -0.002 0.000 0.315 140 T C -2.333 172.117 174.700 -0.417 0.000 1.447 140 T CA -1.657 60.282 62.100 -0.268 0.000 1.641 140 T CB 1.088 69.746 68.868 -0.351 0.000 0.904 140 T HN -0.178 nan 8.240 nan 0.000 0.640 141 P HA -0.239 nan 4.420 nan 0.000 0.217 141 P C 1.466 178.645 177.300 -0.201 0.000 1.148 141 P CA 1.500 64.506 63.100 -0.157 0.000 0.828 141 P CB -0.226 31.449 31.700 -0.042 0.000 0.783 142 H N -1.010 118.006 119.070 -0.089 0.000 2.561 142 H HA 0.088 4.643 4.556 -0.002 0.000 0.278 142 H C 1.658 176.868 175.328 -0.197 0.000 1.014 142 H CA 0.281 56.268 56.048 -0.102 0.000 1.211 142 H CB -1.034 28.704 29.762 -0.040 0.000 1.365 142 H HN 0.207 nan 8.280 nan 0.000 0.594 143 L N 0.948 121.820 121.223 -0.586 0.000 2.591 143 L HA 0.226 4.564 4.340 -0.002 0.000 0.228 143 L C 0.410 176.980 176.870 -0.501 0.000 1.133 143 L CA 0.147 54.720 54.840 -0.445 0.000 0.880 143 L CB 0.160 42.000 42.059 -0.365 0.000 1.033 143 L HN 0.131 nan 8.230 nan 0.000 0.450 144 I N -0.213 120.063 120.570 -0.490 0.000 2.330 144 I HA 0.211 4.379 4.170 -0.002 0.000 0.289 144 I C -0.280 175.588 176.117 -0.415 0.000 1.001 144 I CA -0.522 60.558 61.300 -0.367 0.000 1.193 144 I CB 0.988 38.858 38.000 -0.218 0.000 1.345 144 I HN 0.004 nan 8.210 nan 0.000 0.461 145 H N 6.282 125.365 119.070 0.022 0.000 2.473 145 H HA 0.537 5.092 4.556 -0.002 0.000 0.327 145 H C -0.638 174.724 175.328 0.056 0.000 1.105 145 H CA -0.570 55.497 56.048 0.030 0.000 1.280 145 H CB 1.621 31.391 29.762 0.013 0.000 1.450 145 H HN 0.454 nan 8.280 nan 0.000 0.492 146 K N 1.464 121.957 120.400 0.154 0.000 2.385 146 K HA 0.590 4.909 4.320 -0.002 0.000 0.248 146 K C -0.875 175.785 176.600 0.101 0.000 0.955 146 K CA -1.027 55.334 56.287 0.124 0.000 0.816 146 K CB 3.034 35.583 32.500 0.081 0.000 1.250 146 K HN 0.372 nan 8.250 nan 0.000 0.434 147 V N -2.008 117.971 119.914 0.109 0.000 2.888 147 V HA 0.851 4.970 4.120 -0.002 0.000 0.309 147 V C -1.053 175.110 176.094 0.115 0.000 1.114 147 V CA -1.104 61.235 62.300 0.065 0.000 0.940 147 V CB 1.646 33.436 31.823 -0.055 0.000 1.021 147 V HN 0.857 nan 8.190 nan 0.000 0.426 148 A N 4.625 127.496 122.820 0.085 0.000 2.288 148 A HA 0.812 5.131 4.320 -0.002 0.000 0.320 148 A C -0.242 177.393 177.584 0.085 0.000 1.217 148 A CA -0.751 51.335 52.037 0.081 0.000 0.840 148 A CB 0.678 19.712 19.000 0.057 0.000 1.179 148 A HN 1.018 nan 8.150 nan 0.000 0.504 149 L N 2.264 123.541 121.223 0.089 0.000 2.455 149 L HA 0.087 4.426 4.340 -0.002 0.000 0.272 149 L C 0.235 177.134 176.870 0.048 0.000 1.174 149 L CA -0.250 54.630 54.840 0.067 0.000 0.869 149 L CB 0.438 42.513 42.059 0.027 0.000 1.130 149 L HN 0.678 nan 8.230 nan 0.000 0.474 150 D N 5.478 125.910 120.400 0.054 0.000 2.325 150 D HA 0.143 4.782 4.640 -0.002 0.000 0.251 150 D C -1.667 174.659 176.300 0.043 0.000 1.196 150 D CA -1.869 52.165 54.000 0.057 0.000 0.866 150 D CB 1.851 42.698 40.800 0.078 0.000 1.101 150 D HN 0.223 nan 8.370 nan 0.000 0.476 151 P HA -0.114 nan 4.420 nan 0.000 0.219 151 P C 1.477 178.798 177.300 0.035 0.000 1.146 151 P CA 0.364 63.484 63.100 0.034 0.000 0.808 151 P CB 0.263 31.983 31.700 0.034 0.000 0.779 152 L N -0.316 120.930 121.223 0.038 0.000 2.156 152 L HA -0.040 4.298 4.340 -0.002 0.000 0.208 152 L C 1.892 178.786 176.870 0.039 0.000 1.095 152 L CA 2.429 57.291 54.840 0.037 0.000 0.770 152 L CB -1.316 40.765 42.059 0.037 0.000 0.914 152 L HN 0.050 nan 8.230 nan 0.000 0.439 153 T N -3.839 110.743 114.554 0.047 0.000 2.990 153 T HA 0.547 4.896 4.350 -0.002 0.000 0.250 153 T C 0.968 175.692 174.700 0.040 0.000 1.041 153 T CA 0.236 62.366 62.100 0.050 0.000 1.010 153 T CB -0.166 68.747 68.868 0.075 0.000 1.003 153 T HN 0.760 nan 8.240 nan 0.000 0.499 154 G N 2.550 111.368 108.800 0.030 0.000 2.756 154 G HA2 0.009 3.967 3.960 -0.002 0.000 0.678 154 G HA3 0.009 3.967 3.960 -0.002 0.000 0.678 154 G C -3.009 171.890 174.900 -0.001 0.000 1.349 154 G CA -0.648 44.457 45.100 0.007 0.000 0.847 154 G HN 0.442 nan 8.290 nan 0.000 0.548 155 P HA 0.385 nan 4.420 nan 0.000 0.268 155 P C -0.361 176.947 177.300 0.013 0.000 1.205 155 P CA 0.123 63.188 63.100 -0.060 0.000 0.771 155 P CB 0.751 32.242 31.700 -0.349 0.000 0.858 156 M N 3.997 123.625 119.600 0.046 0.000 2.528 156 M HA 0.315 4.794 4.480 -0.002 0.000 0.321 156 M C -1.775 174.514 176.300 -0.017 0.000 1.153 156 M CA -2.964 52.344 55.300 0.014 0.000 0.951 156 M CB 1.256 33.888 32.600 0.053 0.000 1.705 156 M HN 0.061 nan 8.290 nan 0.000 0.451 157 P HA -0.163 nan 4.420 nan 0.000 0.218 157 P C 1.326 178.600 177.300 -0.042 0.000 1.148 157 P CA 1.573 64.695 63.100 0.036 0.000 0.822 157 P CB -0.297 31.444 31.700 0.069 0.000 0.784 158 Y N -0.039 120.256 120.300 -0.008 0.000 2.274 158 Y HA -0.174 4.375 4.550 -0.001 0.000 0.290 158 Y C 1.957 177.789 175.900 -0.113 0.000 1.145 158 Y CA 1.061 59.145 58.100 -0.027 0.000 1.203 158 Y CB -1.756 36.705 38.460 0.001 0.000 0.984 158 Y HN 0.014 nan 8.280 nan 0.000 0.533 159 Q N 0.702 119.905 119.800 -0.996 0.000 2.119 159 Q HA -0.041 4.298 4.340 -0.002 0.000 0.201 159 Q C 2.580 178.004 176.000 -0.962 0.000 0.972 159 Q CA 1.204 56.451 55.803 -0.928 0.000 0.847 159 Q CB -0.444 27.714 28.738 -0.966 0.000 0.903 159 Q HN 0.717 nan 8.270 nan 0.000 0.433 160 G N 0.899 109.083 108.800 -1.027 0.000 2.408 160 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 160 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 160 G C 1.421 176.174 174.900 -0.245 0.000 1.150 160 G CA 0.209 44.884 45.100 -0.709 0.000 0.776 160 G HN 0.145 nan 8.290 nan 0.000 0.542 161 R N 0.111 120.468 120.500 -0.238 0.000 2.075 161 R HA -0.002 4.337 4.340 -0.002 0.000 0.232 161 R C 2.423 178.566 176.300 -0.260 0.000 1.126 161 R CA 1.170 57.081 56.100 -0.315 0.000 0.963 161 R CB -0.339 29.889 30.300 -0.120 0.000 0.858 161 R HN 0.524 nan 8.270 nan 0.000 0.435 162 E N 1.189 121.340 120.200 -0.082 0.000 2.070 162 E HA -0.227 4.121 4.350 -0.002 0.000 0.197 162 E C 1.941 178.471 176.600 -0.116 0.000 1.004 162 E CA 1.335 57.738 56.400 0.004 0.000 0.805 162 E CB -0.053 29.643 29.700 -0.006 0.000 0.744 162 E HN 0.266 nan 8.360 nan 0.000 0.451 163 L N 0.256 121.351 121.223 -0.214 0.000 2.056 163 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 163 L C 2.760 179.310 176.870 -0.533 0.000 1.078 163 L CA 0.959 55.644 54.840 -0.259 0.000 0.749 163 L CB -0.563 41.440 42.059 -0.093 0.000 0.901 163 L HN 0.212 nan 8.230 nan 0.000 0.433 164 A N 0.171 122.552 122.820 -0.731 0.000 1.908 164 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 164 A C 2.013 179.296 177.584 -0.500 0.000 1.181 164 A CA 1.730 53.231 52.037 -0.893 0.000 0.627 164 A CB -0.764 17.822 19.000 -0.690 0.000 0.818 164 A HN 0.315 nan 8.150 nan 0.000 0.445 165 F N -0.005 119.792 119.950 -0.255 0.000 2.259 165 F HA 0.012 4.538 4.527 -0.002 0.000 0.298 165 F C 2.199 177.864 175.800 -0.226 0.000 1.088 165 F CA 1.290 59.176 58.000 -0.189 0.000 1.358 165 F CB -0.292 38.629 39.000 -0.132 0.000 1.040 165 F HN 0.138 nan 8.300 nan 0.000 0.505 166 K N 0.120 120.440 120.400 -0.133 0.000 2.283 166 K HA -0.026 4.293 4.320 -0.002 0.000 0.202 166 K C 1.667 178.091 176.600 -0.293 0.000 1.048 166 K CA 0.776 56.860 56.287 -0.338 0.000 0.948 166 K CB -0.239 31.829 32.500 -0.720 0.000 0.742 166 K HN 0.298 nan 8.250 nan 0.000 0.458 167 L N -0.055 121.027 121.223 -0.236 0.000 2.599 167 L HA 0.088 4.427 4.340 -0.002 0.000 0.230 167 L C 0.989 177.801 176.870 -0.097 0.000 1.141 167 L CA 0.227 54.977 54.840 -0.151 0.000 0.877 167 L CB -0.163 41.740 42.059 -0.260 0.000 1.009 167 L HN 0.368 nan 8.230 nan 0.000 0.447 168 G N 0.724 109.481 108.800 -0.071 0.000 2.160 168 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.251 168 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.251 168 G C 0.265 175.158 174.900 -0.011 0.000 1.008 168 G CA -0.031 45.061 45.100 -0.013 0.000 0.724 168 G HN 0.256 nan 8.290 nan 0.000 0.514 169 L N 0.007 121.191 121.223 -0.065 0.000 2.453 169 L HA 0.634 4.972 4.340 -0.002 0.000 0.261 169 L C 0.874 177.752 176.870 0.014 0.000 1.179 169 L CA -0.090 54.713 54.840 -0.062 0.000 0.813 169 L CB 0.688 42.654 42.059 -0.156 0.000 1.110 169 L HN 0.614 nan 8.230 nan 0.000 0.466 170 E N 0.113 120.326 120.200 0.023 0.000 2.433 170 E HA 0.637 4.986 4.350 -0.002 0.000 0.278 170 E C -0.060 176.566 176.600 0.044 0.000 0.976 170 E CA -0.542 55.902 56.400 0.073 0.000 0.793 170 E CB 1.644 31.394 29.700 0.084 0.000 1.311 170 E HN 0.683 nan 8.360 nan 0.000 0.460 171 G N 2.076 110.913 108.800 0.062 0.000 2.547 171 G HA2 -0.464 3.495 3.960 -0.002 0.000 0.271 171 G HA3 -0.464 3.495 3.960 -0.002 0.000 0.271 171 G C 0.719 175.634 174.900 0.025 0.000 1.209 171 G CA 0.815 45.940 45.100 0.041 0.000 0.959 171 G HN 0.906 nan 8.290 nan 0.000 0.563 172 K N 0.367 120.778 120.400 0.019 0.000 2.211 172 K HA 0.102 4.421 4.320 -0.002 0.000 0.204 172 K C 2.555 179.161 176.600 0.011 0.000 1.047 172 K CA 1.995 58.290 56.287 0.014 0.000 0.935 172 K CB -0.249 32.259 32.500 0.013 0.000 0.728 172 K HN 0.464 nan 8.250 nan 0.000 0.452 173 L N 1.327 122.557 121.223 0.011 0.000 2.191 173 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 173 L C 2.381 179.258 176.870 0.012 0.000 1.103 173 L CA 0.534 55.385 54.840 0.019 0.000 0.769 173 L CB -0.322 41.746 42.059 0.015 0.000 0.908 173 L HN 0.045 nan 8.230 nan 0.000 0.438 174 V N -0.651 119.236 119.914 -0.045 0.000 2.307 174 V HA -0.300 3.819 4.120 -0.002 0.000 0.245 174 V C 2.427 178.488 176.094 -0.056 0.000 1.045 174 V CA 1.666 63.883 62.300 -0.138 0.000 1.024 174 V CB -0.420 31.240 31.823 -0.272 0.000 0.651 174 V HN 0.423 nan 8.190 nan 0.000 0.449 175 Q N -0.340 119.443 119.800 -0.028 0.000 2.079 175 Q HA -0.206 4.133 4.340 -0.002 0.000 0.200 175 Q C 2.297 178.297 176.000 0.000 0.000 0.974 175 Q CA 1.662 57.458 55.803 -0.011 0.000 0.840 175 Q CB -0.309 28.428 28.738 -0.002 0.000 0.898 175 Q HN 0.655 nan 8.270 nan 0.000 0.430 176 Q N -0.878 118.929 119.800 0.012 0.000 2.084 176 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 176 Q C 1.774 177.770 176.000 -0.007 0.000 0.978 176 Q CA 1.274 57.078 55.803 0.002 0.000 0.844 176 Q CB -0.177 28.569 28.738 0.014 0.000 0.898 176 Q HN 0.359 nan 8.270 nan 0.000 0.426 177 F N 0.970 120.872 119.950 -0.081 0.000 2.146 177 F HA -0.170 4.355 4.527 -0.002 0.000 0.298 177 F C 2.182 177.940 175.800 -0.069 0.000 1.096 177 F CA 1.493 59.444 58.000 -0.083 0.000 1.275 177 F CB -0.244 38.688 39.000 -0.115 0.000 1.008 177 F HN -0.077 nan 8.300 nan 0.000 0.480 178 T N 0.592 115.186 114.554 0.068 0.000 2.720 178 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 178 T C 2.048 176.728 174.700 -0.034 0.000 1.037 178 T CA 1.684 63.797 62.100 0.023 0.000 1.144 178 T CB -0.334 68.538 68.868 0.006 0.000 0.864 178 T HN 0.237 nan 8.240 nan 0.000 0.444 179 K N 0.657 121.017 120.400 -0.068 0.000 2.057 179 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 179 K C 2.232 178.734 176.600 -0.163 0.000 1.049 179 K CA 1.221 57.457 56.287 -0.086 0.000 0.931 179 K CB -0.280 32.181 32.500 -0.064 0.000 0.714 179 K HN 0.328 nan 8.250 nan 0.000 0.440 180 I N 0.512 120.935 120.570 -0.246 0.000 2.252 180 I HA -0.242 3.926 4.170 -0.002 0.000 0.245 180 I C 2.244 178.122 176.117 -0.399 0.000 1.102 180 I CA 0.887 61.983 61.300 -0.340 0.000 1.385 180 I CB -0.282 37.467 38.000 -0.420 0.000 1.064 180 I HN 0.170 nan 8.210 nan 0.000 0.414 181 F N 1.475 121.060 119.950 -0.610 0.000 2.075 181 F HA -0.271 4.255 4.527 -0.002 0.000 0.297 181 F C 2.486 177.969 175.800 -0.529 0.000 1.113 181 F CA 1.723 59.341 58.000 -0.636 0.000 1.218 181 F CB -0.223 38.425 39.000 -0.587 0.000 0.984 181 F HN -0.095 nan 8.300 nan 0.000 0.472 182 M N 0.769 120.073 119.600 -0.494 0.000 2.108 182 M HA -0.111 4.367 4.480 -0.002 0.000 0.261 182 M C 2.542 178.590 176.300 -0.420 0.000 1.066 182 M CA 1.613 56.618 55.300 -0.492 0.000 1.107 182 M CB -2.320 30.181 32.600 -0.165 0.000 1.356 182 M HN 0.375 nan 8.290 nan 0.000 0.406 183 G N -0.169 108.449 108.800 -0.303 0.000 2.394 183 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.215 183 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.215 183 G C 1.706 176.429 174.900 -0.296 0.000 1.165 183 G CA 0.273 45.251 45.100 -0.204 0.000 0.784 183 G HN 0.390 nan 8.290 nan 0.000 0.535 184 L N 0.665 121.684 121.223 -0.339 0.000 2.093 184 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 184 L C 3.388 180.231 176.870 -0.045 0.000 1.085 184 L CA 0.936 55.665 54.840 -0.185 0.000 0.755 184 L CB -0.360 41.664 42.059 -0.058 0.000 0.904 184 L HN 0.307 nan 8.230 nan 0.000 0.435 185 A N -0.432 122.145 122.820 -0.405 0.000 1.902 185 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 185 A C 2.362 179.852 177.584 -0.157 0.000 1.181 185 A CA 2.261 54.078 52.037 -0.366 0.000 0.623 185 A CB -0.823 17.511 19.000 -1.109 0.000 0.818 185 A HN 0.366 nan 8.150 nan 0.000 0.443 186 T N 0.392 114.809 114.554 -0.229 0.000 2.737 186 T HA -0.070 4.279 4.350 -0.002 0.000 0.265 186 T C 1.796 176.419 174.700 -0.128 0.000 1.038 186 T CA 1.461 63.491 62.100 -0.117 0.000 1.144 186 T CB -0.409 68.423 68.868 -0.060 0.000 0.866 186 T HN 0.428 nan 8.240 nan 0.000 0.434 187 I N 0.285 120.656 120.570 -0.331 0.000 2.208 187 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 187 I C 2.131 178.159 176.117 -0.149 0.000 1.097 187 I CA 1.316 62.333 61.300 -0.472 0.000 1.363 187 I CB -0.424 37.212 38.000 -0.607 0.000 1.051 187 I HN 0.138 nan 8.210 nan 0.000 0.413 188 F N 1.609 121.468 119.950 -0.153 0.000 2.095 188 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 188 F C 2.230 177.985 175.800 -0.075 0.000 1.104 188 F CA 1.812 59.760 58.000 -0.087 0.000 1.232 188 F CB -0.233 38.758 39.000 -0.015 0.000 0.987 188 F HN -0.114 nan 8.300 nan 0.000 0.475 189 L N -0.586 120.780 121.223 0.238 0.000 2.072 189 L HA -0.132 4.207 4.340 -0.002 0.000 0.205 189 L C 2.292 179.189 176.870 0.045 0.000 1.079 189 L CA 1.373 56.303 54.840 0.149 0.000 0.752 189 L CB -0.848 41.269 42.059 0.097 0.000 0.906 189 L HN 0.113 nan 8.230 nan 0.000 0.436 190 E N 0.128 120.342 120.200 0.023 0.000 2.106 190 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 190 E C 1.751 178.339 176.600 -0.020 0.000 0.984 190 E CA 0.615 57.028 56.400 0.021 0.000 0.806 190 E CB 0.103 29.854 29.700 0.086 0.000 0.750 190 E HN 0.306 nan 8.360 nan 0.000 0.458 191 R N 0.880 121.339 120.500 -0.067 0.000 2.359 191 R HA 0.055 4.394 4.340 -0.002 0.000 0.231 191 R C -0.333 175.861 176.300 -0.177 0.000 0.913 191 R CA 0.026 56.059 56.100 -0.112 0.000 1.075 191 R CB -0.309 29.913 30.300 -0.129 0.000 1.087 191 R HN 0.089 nan 8.270 nan 0.000 0.515 192 D N 1.385 121.684 120.400 -0.169 0.000 2.705 192 D HA -0.180 4.459 4.640 -0.002 0.000 0.240 192 D C -0.334 175.765 176.300 -0.336 0.000 1.137 192 D CA 0.688 54.568 54.000 -0.200 0.000 0.677 192 D CB -0.832 39.858 40.800 -0.184 0.000 1.049 192 D HN 0.213 nan 8.370 nan 0.000 0.427 193 L N -0.431 120.434 121.223 -0.596 0.000 2.466 193 L HA 0.398 4.737 4.340 -0.002 0.000 0.257 193 L C 1.707 178.000 176.870 -0.961 0.000 1.189 193 L CA 0.108 54.444 54.840 -0.841 0.000 0.813 193 L CB 0.923 42.296 42.059 -1.144 0.000 1.118 193 L HN 0.155 nan 8.230 nan 0.000 0.471 194 A N 2.054 124.506 122.820 -0.613 0.000 2.127 194 A HA 0.381 4.699 4.320 -0.002 0.000 0.204 194 A C 0.079 177.581 177.584 -0.136 0.000 1.243 194 A CA 0.198 52.075 52.037 -0.267 0.000 0.887 194 A CB 0.561 19.474 19.000 -0.145 0.000 0.933 194 A HN 0.530 nan 8.150 nan 0.000 0.479 195 L N -0.701 120.371 121.223 -0.252 0.000 2.505 195 L HA 0.699 5.038 4.340 -0.002 0.000 0.259 195 L C -2.150 174.683 176.870 -0.063 0.000 0.952 195 L CA -0.522 54.295 54.840 -0.038 0.000 0.840 195 L CB 1.887 43.923 42.059 -0.039 0.000 1.358 195 L HN 0.119 nan 8.230 nan 0.000 0.409 196 I N 3.331 123.923 120.570 0.036 0.000 2.533 196 I HA 0.505 4.674 4.170 -0.002 0.000 0.290 196 I C -1.170 174.927 176.117 -0.034 0.000 1.056 196 I CA -0.398 60.907 61.300 0.009 0.000 1.057 196 I CB 2.181 40.206 38.000 0.040 0.000 1.240 196 I HN 0.687 nan 8.210 nan 0.000 0.423 197 E N 7.210 127.392 120.200 -0.031 0.000 2.281 197 E HA 0.405 4.754 4.350 -0.002 0.000 0.266 197 E C -1.700 174.825 176.600 -0.125 0.000 0.893 197 E CA -0.593 55.735 56.400 -0.120 0.000 0.798 197 E CB 1.590 31.285 29.700 -0.009 0.000 1.245 197 E HN 0.385 nan 8.360 nan 0.000 0.410 198 I N 4.240 124.641 120.570 -0.281 0.000 2.371 198 I HA 0.353 4.522 4.170 -0.002 0.000 0.282 198 I C -0.509 175.448 176.117 -0.266 0.000 1.031 198 I CA -0.765 60.433 61.300 -0.169 0.000 1.180 198 I CB 0.418 38.309 38.000 -0.181 0.000 1.336 198 I HN 0.457 nan 8.210 nan 0.000 0.467 199 N N 8.943 127.583 118.700 -0.100 0.000 2.581 199 N HA 0.447 5.186 4.740 -0.002 0.000 0.279 199 N C -2.970 172.577 175.510 0.062 0.000 1.124 199 N CA -1.164 51.895 53.050 0.014 0.000 0.833 199 N CB 2.625 41.209 38.487 0.161 0.000 1.338 199 N HN 0.228 nan 8.380 nan 0.000 0.533 200 P HA 0.312 nan 4.420 nan 0.000 0.287 200 P C -0.976 176.339 177.300 0.025 0.000 1.270 200 P CA -0.797 62.336 63.100 0.054 0.000 0.844 200 P CB 1.880 33.619 31.700 0.066 0.000 1.068 201 L N 3.438 124.674 121.223 0.022 0.000 2.257 201 L HA 0.349 4.688 4.340 -0.002 0.000 0.290 201 L C -0.852 176.047 176.870 0.048 0.000 1.044 201 L CA -0.475 54.375 54.840 0.015 0.000 0.810 201 L CB 0.719 42.794 42.059 0.026 0.000 1.193 201 L HN 0.046 nan 8.230 nan 0.000 0.425 202 V N 6.703 126.639 119.914 0.037 0.000 2.472 202 V HA 0.418 4.537 4.120 -0.002 0.000 0.290 202 V C 0.328 176.445 176.094 0.039 0.000 1.037 202 V CA -0.473 61.850 62.300 0.039 0.000 0.908 202 V CB 1.741 33.583 31.823 0.030 0.000 0.985 202 V HN 0.630 nan 8.190 nan 0.000 0.454 203 I N 4.483 125.076 120.570 0.039 0.000 2.304 203 I HA 0.280 4.448 4.170 -0.002 0.000 0.291 203 I C 0.852 176.983 176.117 0.023 0.000 1.018 203 I CA -0.196 61.124 61.300 0.033 0.000 1.260 203 I CB 1.695 39.713 38.000 0.031 0.000 1.390 203 I HN 0.751 nan 8.210 nan 0.000 0.475 204 T N 2.719 117.284 114.554 0.018 0.000 2.828 204 T HA 0.221 4.570 4.350 -0.002 0.000 0.290 204 T C 1.117 175.822 174.700 0.009 0.000 1.019 204 T CA -0.724 61.383 62.100 0.012 0.000 1.031 204 T CB 1.334 70.207 68.868 0.009 0.000 1.001 204 T HN 0.463 nan 8.240 nan 0.000 0.531 205 K N 0.801 121.204 120.400 0.005 0.000 2.152 205 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 205 K C 2.030 178.632 176.600 0.004 0.000 1.048 205 K CA 1.351 57.640 56.287 0.003 0.000 0.933 205 K CB -0.259 32.240 32.500 -0.001 0.000 0.721 205 K HN 0.612 nan 8.250 nan 0.000 0.447 206 Q N -0.519 119.283 119.800 0.003 0.000 2.515 206 Q HA 0.051 4.390 4.340 -0.002 0.000 0.212 206 Q C 0.762 176.766 176.000 0.007 0.000 0.970 206 Q CA 0.738 56.543 55.803 0.004 0.000 0.941 206 Q CB 0.110 28.849 28.738 0.003 0.000 0.998 206 Q HN 0.503 nan 8.270 nan 0.000 0.518 207 G N 0.089 108.894 108.800 0.009 0.000 2.149 207 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.235 207 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.235 207 G C -0.711 174.197 174.900 0.014 0.000 1.018 207 G CA 0.062 45.169 45.100 0.012 0.000 0.728 207 G HN 0.291 nan 8.290 nan 0.000 0.508 208 D N -0.471 119.938 120.400 0.014 0.000 2.433 208 D HA 0.544 5.183 4.640 -0.002 0.000 0.236 208 D C 0.475 176.786 176.300 0.019 0.000 1.026 208 D CA -0.591 53.418 54.000 0.015 0.000 0.884 208 D CB 1.731 42.537 40.800 0.010 0.000 1.384 208 D HN 0.122 nan 8.370 nan 0.000 0.477 209 L N 1.550 122.786 121.223 0.021 0.000 2.326 209 L HA 0.513 4.852 4.340 -0.002 0.000 0.278 209 L C 0.087 176.959 176.870 0.003 0.000 1.092 209 L CA -0.285 54.569 54.840 0.024 0.000 0.810 209 L CB 0.979 43.059 42.059 0.035 0.000 1.153 209 L HN 0.225 nan 8.230 nan 0.000 0.439 210 I N 1.650 122.222 120.570 0.004 0.000 2.692 210 I HA 0.248 4.417 4.170 -0.002 0.000 0.293 210 I C -0.970 175.148 176.117 0.002 0.000 1.200 210 I CA -0.469 60.832 61.300 0.001 0.000 1.036 210 I CB 2.084 40.091 38.000 0.012 0.000 1.258 210 I HN 0.581 nan 8.210 nan 0.000 0.421 211 C N 7.041 126.343 119.300 0.003 0.000 2.416 211 C HA 0.193 4.652 4.460 -0.002 0.000 0.355 211 C C 1.411 176.444 174.990 0.073 0.000 1.211 211 C CA -0.395 58.637 59.018 0.024 0.000 1.699 211 C CB -0.198 27.558 27.740 0.027 0.000 2.310 211 C HN 0.690 nan 8.230 nan 0.000 0.539 212 L N 2.138 123.394 121.223 0.054 0.000 2.270 212 L HA 0.216 4.555 4.340 -0.002 0.000 0.210 212 L C 0.767 177.676 176.870 0.065 0.000 1.104 212 L CA 1.827 56.699 54.840 0.053 0.000 0.804 212 L CB -0.209 41.874 42.059 0.040 0.000 0.937 212 L HN 0.681 nan 8.230 nan 0.000 0.450 213 D N -2.015 118.433 120.400 0.080 0.000 2.570 213 D HA 0.599 5.237 4.640 -0.002 0.000 0.244 213 D C -1.030 175.353 176.300 0.138 0.000 1.178 213 D CA -0.069 53.980 54.000 0.081 0.000 0.881 213 D CB 2.421 43.255 40.800 0.058 0.000 1.453 213 D HN -0.028 nan 8.370 nan 0.000 0.447 214 G N 1.003 109.867 108.800 0.107 0.000 2.734 214 G HA2 0.460 4.419 3.960 -0.002 0.000 0.293 214 G HA3 0.460 4.419 3.960 -0.002 0.000 0.293 214 G C -1.501 173.403 174.900 0.007 0.000 1.422 214 G CA -0.589 44.604 45.100 0.154 0.000 1.177 214 G HN 0.312 nan 8.290 nan 0.000 0.565 215 K N 3.135 123.545 120.400 0.017 0.000 2.502 215 K HA 0.652 4.971 4.320 -0.002 0.000 0.254 215 K C -0.935 175.624 176.600 -0.068 0.000 0.947 215 K CA -0.702 55.555 56.287 -0.050 0.000 0.834 215 K CB 1.124 33.607 32.500 -0.028 0.000 1.112 215 K HN 0.377 nan 8.250 nan 0.000 0.427 216 L N 2.766 123.900 121.223 -0.149 0.000 2.362 216 L HA 0.662 5.001 4.340 -0.002 0.000 0.271 216 L C 0.112 176.849 176.870 -0.222 0.000 1.002 216 L CA -1.180 53.560 54.840 -0.167 0.000 0.818 216 L CB 2.207 44.147 42.059 -0.199 0.000 1.298 216 L HN 0.822 nan 8.230 nan 0.000 0.420 217 G N 1.234 109.902 108.800 -0.220 0.000 2.609 217 G HA2 0.673 4.632 3.960 -0.002 0.000 0.308 217 G HA3 0.673 4.632 3.960 -0.002 0.000 0.308 217 G C -0.976 173.767 174.900 -0.261 0.000 1.369 217 G CA -0.337 44.625 45.100 -0.230 0.000 0.958 217 G HN 0.708 nan 8.290 nan 0.000 0.499 218 A N 2.030 124.706 122.820 -0.240 0.000 2.304 218 A HA 0.610 4.929 4.320 -0.002 0.000 0.301 218 A C -0.047 177.420 177.584 -0.195 0.000 1.132 218 A CA -0.558 51.335 52.037 -0.239 0.000 0.819 218 A CB 1.003 19.881 19.000 -0.204 0.000 1.094 218 A HN 0.612 nan 8.150 nan 0.000 0.492 219 D N 2.063 122.344 120.400 -0.198 0.000 2.346 219 D HA 0.238 4.877 4.640 -0.002 0.000 0.260 219 D C 1.461 177.699 176.300 -0.104 0.000 1.252 219 D CA 0.791 54.712 54.000 -0.133 0.000 0.895 219 D CB 0.868 41.598 40.800 -0.117 0.000 1.097 219 D HN 0.491 nan 8.370 nan 0.000 0.489 220 G N 4.219 112.975 108.800 -0.073 0.000 2.462 220 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.220 220 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.220 220 G C 1.357 176.253 174.900 -0.007 0.000 1.121 220 G CA 0.141 45.214 45.100 -0.044 0.000 0.758 220 G HN 0.482 nan 8.290 nan 0.000 0.559 221 N N 0.704 119.409 118.700 0.009 0.000 2.550 221 N HA 0.085 4.823 4.740 -0.002 0.000 0.186 221 N C 1.701 177.273 175.510 0.102 0.000 1.110 221 N CA 0.817 53.915 53.050 0.080 0.000 0.912 221 N CB 0.102 38.638 38.487 0.081 0.000 0.968 221 N HN 0.358 nan 8.380 nan 0.000 0.448 222 A N -0.499 122.278 122.820 -0.072 0.000 2.470 222 A HA 0.280 4.598 4.320 -0.002 0.000 0.251 222 A C 1.759 179.062 177.584 -0.469 0.000 1.245 222 A CA -0.296 51.540 52.037 -0.335 0.000 0.932 222 A CB -0.053 18.774 19.000 -0.287 0.000 1.037 222 A HN 0.118 nan 8.150 nan 0.000 0.522 223 L N -0.469 120.630 121.223 -0.207 0.000 2.187 223 L HA -0.188 4.151 4.340 -0.002 0.000 0.213 223 L C 2.419 179.197 176.870 -0.155 0.000 1.100 223 L CA 1.586 56.331 54.840 -0.159 0.000 0.765 223 L CB -0.733 41.292 42.059 -0.058 0.000 0.904 223 L HN 0.746 nan 8.230 nan 0.000 0.437 224 F N 1.309 121.247 119.950 -0.020 0.000 2.307 224 F HA -0.171 4.355 4.527 -0.002 0.000 0.301 224 F C 2.098 177.891 175.800 -0.013 0.000 1.076 224 F CA 0.758 58.749 58.000 -0.015 0.000 1.383 224 F CB -0.736 38.257 39.000 -0.012 0.000 1.055 224 F HN 0.065 nan 8.300 nan 0.000 0.526 225 R N 0.083 120.100 120.500 -0.806 0.000 2.586 225 R HA 0.289 4.627 4.340 -0.002 0.000 0.336 225 R C -0.364 175.778 176.300 -0.264 0.000 1.060 225 R CA -0.218 55.630 56.100 -0.420 0.000 1.079 225 R CB -0.103 29.886 30.300 -0.519 0.000 1.317 225 R HN 0.257 nan 8.270 nan 0.000 0.568 226 Q N 1.517 121.185 119.800 -0.221 0.000 3.075 226 Q HA 0.208 4.546 4.340 -0.002 0.000 0.318 226 Q C -2.115 173.831 176.000 -0.089 0.000 0.907 226 Q CA -1.776 53.940 55.803 -0.144 0.000 0.882 226 Q CB 1.932 30.569 28.738 -0.168 0.000 1.386 226 Q HN 0.131 nan 8.270 nan 0.000 0.408 227 P HA -0.186 nan 4.420 nan 0.000 0.216 227 P C 0.435 177.718 177.300 -0.028 0.000 1.150 227 P CA 1.186 64.268 63.100 -0.030 0.000 0.837 227 P CB 0.593 32.285 31.700 -0.013 0.000 0.786 228 D N 0.097 120.478 120.400 -0.031 0.000 2.097 228 D HA -0.090 4.549 4.640 -0.002 0.000 0.195 228 D C 2.278 178.554 176.300 -0.041 0.000 0.989 228 D CA 0.936 54.920 54.000 -0.027 0.000 0.827 228 D CB -0.805 39.983 40.800 -0.020 0.000 0.966 228 D HN 0.195 nan 8.370 nan 0.000 0.456 229 L N 0.374 121.561 121.223 -0.060 0.000 2.046 229 L HA -0.123 4.215 4.340 -0.002 0.000 0.208 229 L C 2.665 179.495 176.870 -0.066 0.000 1.077 229 L CA 0.876 55.668 54.840 -0.080 0.000 0.747 229 L CB -0.360 41.634 42.059 -0.109 0.000 0.896 229 L HN 0.000 nan 8.230 nan 0.000 0.432 230 R N 0.233 120.700 120.500 -0.055 0.000 2.103 230 R HA -0.193 4.146 4.340 -0.002 0.000 0.242 230 R C 2.080 178.368 176.300 -0.019 0.000 1.142 230 R CA 1.468 57.546 56.100 -0.035 0.000 0.960 230 R CB -0.001 30.284 30.300 -0.025 0.000 0.858 230 R HN 0.301 nan 8.270 nan 0.000 0.439 231 E N 0.054 120.245 120.200 -0.016 0.000 2.268 231 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 231 E C 1.718 178.320 176.600 0.004 0.000 0.995 231 E CA 0.946 57.345 56.400 -0.001 0.000 0.836 231 E CB -0.020 29.681 29.700 0.002 0.000 0.763 231 E HN 0.494 nan 8.360 nan 0.000 0.491 232 M N 0.257 119.848 119.600 -0.014 0.000 2.595 232 M HA 0.015 4.494 4.480 -0.002 0.000 0.248 232 M C 1.088 177.395 176.300 0.011 0.000 1.119 232 M CA -0.007 55.286 55.300 -0.011 0.000 1.079 232 M CB 0.064 32.625 32.600 -0.065 0.000 1.472 232 M HN -0.156 nan 8.290 nan 0.000 0.501 233 R N 2.148 122.652 120.500 0.006 0.000 2.538 233 R HA -0.077 4.262 4.340 -0.002 0.000 0.282 233 R C -0.731 175.608 176.300 0.065 0.000 1.009 233 R CA 0.639 56.754 56.100 0.025 0.000 1.063 233 R CB 0.309 30.616 30.300 0.013 0.000 0.945 233 R HN -0.080 nan 8.270 nan 0.000 0.414 234 D N 3.552 124.012 120.400 0.100 0.000 2.464 234 D HA 0.097 4.736 4.640 -0.002 0.000 0.243 234 D C 0.193 176.517 176.300 0.041 0.000 1.104 234 D CA -0.239 53.812 54.000 0.084 0.000 0.883 234 D CB 1.434 42.296 40.800 0.103 0.000 1.050 234 D HN 0.645 nan 8.370 nan 0.000 0.524 235 Q N 1.001 120.826 119.800 0.041 0.000 2.364 235 Q HA -0.107 4.232 4.340 -0.002 0.000 0.207 235 Q C 1.773 177.784 176.000 0.019 0.000 0.970 235 Q CA 1.054 56.877 55.803 0.034 0.000 0.888 235 Q CB 0.235 28.995 28.738 0.037 0.000 0.951 235 Q HN 0.564 nan 8.270 nan 0.000 0.469 236 S N -0.042 115.664 115.700 0.010 0.000 2.447 236 S HA -0.123 4.346 4.470 -0.002 0.000 0.233 236 S C 1.633 176.217 174.600 -0.026 0.000 1.006 236 S CA 0.565 58.767 58.200 0.003 0.000 0.957 236 S CB 0.045 63.253 63.200 0.012 0.000 0.773 236 S HN 0.267 nan 8.310 nan 0.000 0.507 237 Q N 0.741 120.489 119.800 -0.087 0.000 2.435 237 Q HA 0.275 4.614 4.340 -0.002 0.000 0.207 237 Q C 0.181 176.161 176.000 -0.033 0.000 0.956 237 Q CA 0.741 56.455 55.803 -0.148 0.000 0.917 237 Q CB -0.013 28.406 28.738 -0.531 0.000 0.997 237 Q HN 0.635 nan 8.270 nan 0.000 0.497 238 E N 0.564 120.769 120.200 0.008 0.000 2.320 238 E HA 0.134 4.482 4.350 -0.002 0.000 0.264 238 E C -0.838 175.792 176.600 0.050 0.000 0.923 238 E CA -0.724 55.700 56.400 0.038 0.000 0.796 238 E CB 1.103 30.836 29.700 0.055 0.000 1.262 238 E HN -0.053 nan 8.360 nan 0.000 0.428 239 D N 2.489 122.931 120.400 0.070 0.000 2.472 239 D HA -0.023 4.616 4.640 -0.002 0.000 0.248 239 D C -1.399 174.958 176.300 0.095 0.000 1.174 239 D CA -1.225 52.831 54.000 0.094 0.000 0.883 239 D CB 0.849 41.736 40.800 0.146 0.000 1.149 239 D HN 0.007 nan 8.370 nan 0.000 0.488 240 P HA -0.142 nan 4.420 nan 0.000 0.221 240 P C 1.045 178.381 177.300 0.059 0.000 1.145 240 P CA 0.834 63.969 63.100 0.058 0.000 0.795 240 P CB 0.275 32.000 31.700 0.041 0.000 0.775 241 R N 0.196 120.732 120.500 0.060 0.000 2.148 241 R HA -0.082 4.257 4.340 -0.002 0.000 0.227 241 R C 2.346 178.691 176.300 0.076 0.000 1.103 241 R CA 1.063 57.155 56.100 -0.014 0.000 0.983 241 R CB -0.344 29.851 30.300 -0.175 0.000 0.874 241 R HN 0.382 nan 8.270 nan 0.000 0.451 242 E N 0.592 120.907 120.200 0.192 0.000 2.047 242 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 242 E C 2.098 178.784 176.600 0.143 0.000 0.987 242 E CA 1.213 57.746 56.400 0.222 0.000 0.799 242 E CB -0.120 29.691 29.700 0.186 0.000 0.752 242 E HN 0.346 nan 8.360 nan 0.000 0.449 243 A N 1.312 124.195 122.820 0.105 0.000 1.933 243 A HA -0.253 4.065 4.320 -0.002 0.000 0.218 243 A C 2.074 179.714 177.584 0.095 0.000 1.175 243 A CA 1.422 53.510 52.037 0.085 0.000 0.628 243 A CB -0.452 18.587 19.000 0.064 0.000 0.814 243 A HN 0.175 nan 8.150 nan 0.000 0.444 244 Q N -0.533 119.324 119.800 0.094 0.000 2.061 244 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 244 Q C 2.477 178.592 176.000 0.192 0.000 0.984 244 Q CA 1.548 57.430 55.803 0.131 0.000 0.846 244 Q CB -0.433 28.353 28.738 0.080 0.000 0.902 244 Q HN 0.682 nan 8.270 nan 0.000 0.421 245 A N 1.228 124.126 122.820 0.131 0.000 1.883 245 A HA -0.190 4.128 4.320 -0.002 0.000 0.217 245 A C 2.350 180.053 177.584 0.199 0.000 1.186 245 A CA 1.779 53.912 52.037 0.160 0.000 0.624 245 A CB -1.058 18.034 19.000 0.153 0.000 0.822 245 A HN 0.423 nan 8.150 nan 0.000 0.444 246 A N 0.301 123.214 122.820 0.154 0.000 1.917 246 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 246 A C 2.194 179.828 177.584 0.084 0.000 1.182 246 A CA 2.001 54.109 52.037 0.118 0.000 0.633 246 A CB -0.785 18.270 19.000 0.091 0.000 0.819 246 A HN 0.823 nan 8.150 nan 0.000 0.448 247 Q N -2.762 117.076 119.800 0.064 0.000 2.488 247 Q HA -0.133 4.206 4.340 -0.002 0.000 0.211 247 Q C 1.154 177.044 176.000 -0.182 0.000 0.967 247 Q CA 1.029 56.796 55.803 -0.059 0.000 0.926 247 Q CB -0.296 28.389 28.738 -0.088 0.000 0.992 247 Q HN 0.810 nan 8.270 nan 0.000 0.506 248 W N 1.310 122.619 121.300 0.016 0.000 3.132 248 W HA 0.285 4.944 4.660 -0.002 0.000 0.364 248 W C -0.533 175.996 176.519 0.016 0.000 1.129 248 W CA -0.246 57.106 57.345 0.012 0.000 1.815 248 W CB 0.827 30.290 29.460 0.005 0.000 1.099 248 W HN 0.181 nan 8.180 nan 0.000 0.605 249 E N 0.491 120.794 120.200 0.172 0.000 2.340 249 E HA -0.214 4.135 4.350 -0.002 0.000 0.240 249 E C -0.791 175.896 176.600 0.145 0.000 1.154 249 E CA 0.271 56.749 56.400 0.129 0.000 0.717 249 E CB -1.897 27.862 29.700 0.099 0.000 1.250 249 E HN 0.248 nan 8.360 nan 0.000 0.386 250 L N 0.363 121.682 121.223 0.161 0.000 2.401 250 L HA 0.510 4.849 4.340 -0.002 0.000 0.266 250 L C 0.147 177.115 176.870 0.164 0.000 0.991 250 L CA -1.027 53.894 54.840 0.134 0.000 0.818 250 L CB 1.697 43.829 42.059 0.121 0.000 1.321 250 L HN -0.000 nan 8.230 nan 0.000 0.413 251 N N 1.900 120.706 118.700 0.177 0.000 2.444 251 N HA 0.323 5.062 4.740 -0.002 0.000 0.262 251 N C -1.620 174.105 175.510 0.359 0.000 0.974 251 N CA -0.311 52.907 53.050 0.280 0.000 0.933 251 N CB 2.189 40.898 38.487 0.370 0.000 1.137 251 N HN 0.455 nan 8.380 nan 0.000 0.498 252 Y N 1.862 122.290 120.300 0.214 0.000 2.376 252 Y HA 0.518 5.067 4.550 -0.002 0.000 0.340 252 Y C -1.265 174.770 175.900 0.224 0.000 0.965 252 Y CA -0.673 57.548 58.100 0.202 0.000 1.078 252 Y CB 1.229 39.746 38.460 0.096 0.000 1.193 252 Y HN 0.162 nan 8.280 nan 0.000 0.452 253 V N 5.867 125.544 119.914 -0.395 0.000 2.524 253 V HA 0.663 4.781 4.120 -0.002 0.000 0.297 253 V C -0.295 175.396 176.094 -0.672 0.000 1.035 253 V CA -0.833 61.237 62.300 -0.384 0.000 0.867 253 V CB 1.299 33.017 31.823 -0.176 0.000 1.004 253 V HN 1.015 nan 8.190 nan 0.000 0.426 254 A N 5.234 127.706 122.820 -0.580 0.000 2.440 254 A HA 0.740 5.059 4.320 -0.002 0.000 0.251 254 A C -0.571 176.932 177.584 -0.135 0.000 1.089 254 A CA 0.200 52.047 52.037 -0.317 0.000 0.779 254 A CB 0.343 19.342 19.000 -0.000 0.000 1.022 254 A HN 0.692 nan 8.150 nan 0.000 0.492 255 L N 0.603 121.782 121.223 -0.074 0.000 2.216 255 L HA 0.423 4.761 4.340 -0.002 0.000 0.260 255 L C 1.605 178.477 176.870 0.003 0.000 1.036 255 L CA -0.060 54.763 54.840 -0.029 0.000 0.914 255 L CB 0.994 43.043 42.059 -0.018 0.000 1.501 255 L HN 0.873 nan 8.230 nan 0.000 0.485 256 D N -0.861 119.544 120.400 0.009 0.000 2.162 256 D HA 0.008 4.647 4.640 -0.002 0.000 0.205 256 D C 0.958 177.273 176.300 0.024 0.000 0.964 256 D CA 0.752 54.763 54.000 0.019 0.000 0.847 256 D CB -0.398 40.412 40.800 0.016 0.000 0.988 256 D HN 0.496 nan 8.370 nan 0.000 0.480 257 G N 1.473 110.286 108.800 0.022 0.000 2.492 257 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.308 257 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.308 257 G C 0.698 175.616 174.900 0.031 0.000 1.323 257 G CA 0.633 45.749 45.100 0.026 0.000 1.132 257 G HN 0.468 nan 8.290 nan 0.000 0.630 258 N N -2.001 116.717 118.700 0.031 0.000 2.118 258 N HA 0.101 4.839 4.740 -0.002 0.000 0.226 258 N C -0.060 175.471 175.510 0.035 0.000 1.305 258 N CA -0.164 52.906 53.050 0.034 0.000 0.890 258 N CB 0.431 38.937 38.487 0.031 0.000 1.118 258 N HN 0.377 nan 8.380 nan 0.000 0.511 259 I N 1.429 122.018 120.570 0.031 0.000 2.330 259 I HA 0.403 4.572 4.170 -0.002 0.000 0.286 259 I C 0.572 176.703 176.117 0.023 0.000 1.025 259 I CA -1.062 60.255 61.300 0.028 0.000 1.197 259 I CB 1.266 39.282 38.000 0.027 0.000 1.358 259 I HN 0.023 nan 8.210 nan 0.000 0.467 260 G N 5.306 114.119 108.800 0.022 0.000 2.491 260 G HA2 0.297 4.256 3.960 -0.002 0.000 0.242 260 G HA3 0.297 4.256 3.960 -0.002 0.000 0.242 260 G C -0.620 174.262 174.900 -0.030 0.000 1.266 260 G CA -0.031 45.073 45.100 0.007 0.000 0.844 260 G HN 0.664 nan 8.290 nan 0.000 0.571 261 C N 2.345 121.614 119.300 -0.052 0.000 2.431 261 C HA 0.658 5.116 4.460 -0.002 0.000 0.321 261 C C 0.121 175.022 174.990 -0.149 0.000 1.202 261 C CA -0.681 58.284 59.018 -0.088 0.000 1.398 261 C CB 0.775 28.474 27.740 -0.068 0.000 2.047 261 C HN 0.815 nan 8.230 nan 0.000 0.465 262 M N 4.374 123.866 119.600 -0.181 0.000 2.093 262 M HA 0.761 5.240 4.480 -0.002 0.000 0.297 262 M C -1.731 174.469 176.300 -0.167 0.000 0.938 262 M CA -0.038 55.128 55.300 -0.222 0.000 0.920 262 M CB 0.825 33.223 32.600 -0.336 0.000 1.517 262 M HN 0.548 nan 8.290 nan 0.000 0.427 263 V N 4.034 123.843 119.914 -0.176 0.000 3.049 263 V HA 0.528 4.646 4.120 -0.002 0.000 0.309 263 V C -0.867 175.160 176.094 -0.113 0.000 1.148 263 V CA -1.029 61.199 62.300 -0.121 0.000 0.990 263 V CB 2.500 34.247 31.823 -0.127 0.000 1.039 263 V HN 0.901 nan 8.190 nan 0.000 0.430 264 N N 1.968 120.640 118.700 -0.047 0.000 2.437 264 N HA 0.668 5.407 4.740 -0.002 0.000 0.259 264 N C -0.159 175.339 175.510 -0.019 0.000 0.983 264 N CA 0.269 53.303 53.050 -0.026 0.000 0.937 264 N CB 1.681 40.175 38.487 0.013 0.000 1.122 264 N HN 1.409 nan 8.380 nan 0.000 0.499 265 G N 0.115 108.902 108.800 -0.022 0.000 3.226 265 G HA2 0.263 4.222 3.960 -0.002 0.000 0.685 265 G HA3 0.263 4.222 3.960 -0.002 0.000 0.685 265 G C 0.416 175.330 174.900 0.023 0.000 1.207 265 G CA -0.289 44.813 45.100 0.003 0.000 0.877 265 G HN 0.800 nan 8.290 nan 0.000 0.585 266 A N 1.322 124.205 122.820 0.106 0.000 1.898 266 A HA 0.313 4.632 4.320 -0.002 0.000 0.216 266 A C 2.770 180.485 177.584 0.218 0.000 1.181 266 A CA 2.620 54.819 52.037 0.268 0.000 0.620 266 A CB -0.787 18.364 19.000 0.252 0.000 0.819 266 A HN 2.267 nan 8.150 nan 0.000 0.442 267 G N -0.380 108.481 108.800 0.103 0.000 2.418 267 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.217 267 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.217 267 G C 1.470 176.401 174.900 0.051 0.000 1.158 267 G CA 1.190 46.329 45.100 0.064 0.000 0.771 267 G HN 0.412 nan 8.290 nan 0.000 0.545 268 L N 1.395 122.631 121.223 0.022 0.000 2.056 268 L HA 0.206 4.545 4.340 -0.002 0.000 0.207 268 L C 3.107 179.986 176.870 0.015 0.000 1.078 268 L CA 1.896 56.740 54.840 0.007 0.000 0.749 268 L CB -0.910 41.142 42.059 -0.012 0.000 0.901 268 L HN 0.252 nan 8.230 nan 0.000 0.433 269 A N -0.627 122.189 122.820 -0.007 0.000 1.865 269 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 269 A C 2.302 179.935 177.584 0.082 0.000 1.191 269 A CA 2.457 54.448 52.037 -0.076 0.000 0.623 269 A CB -0.611 18.155 19.000 -0.390 0.000 0.826 269 A HN 0.503 nan 8.150 nan 0.000 0.444 270 M N -0.748 118.984 119.600 0.219 0.000 2.159 270 M HA -0.102 4.377 4.480 -0.002 0.000 0.263 270 M C 2.279 178.637 176.300 0.096 0.000 1.063 270 M CA 1.407 56.821 55.300 0.190 0.000 1.110 270 M CB -0.550 32.138 32.600 0.147 0.000 1.374 270 M HN 0.532 nan 8.290 nan 0.000 0.411 271 G N -0.640 108.202 108.800 0.070 0.000 2.408 271 G HA2 -0.157 3.801 3.960 -0.002 0.000 0.217 271 G HA3 -0.157 3.801 3.960 -0.002 0.000 0.217 271 G C 1.466 176.396 174.900 0.051 0.000 1.150 271 G CA 1.291 46.421 45.100 0.050 0.000 0.776 271 G HN 0.355 nan 8.290 nan 0.000 0.542 272 T N 1.267 115.847 114.554 0.044 0.000 2.777 272 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 272 T C 2.530 177.256 174.700 0.043 0.000 1.040 272 T CA 1.308 63.430 62.100 0.037 0.000 1.141 272 T CB -0.201 68.674 68.868 0.011 0.000 0.868 272 T HN 0.194 nan 8.240 nan 0.000 0.444 273 M N 1.029 120.658 119.600 0.048 0.000 2.117 273 M HA -0.112 4.367 4.480 -0.002 0.000 0.262 273 M C 1.958 178.289 176.300 0.052 0.000 1.065 273 M CA 1.405 56.736 55.300 0.052 0.000 1.114 273 M CB -0.365 32.279 32.600 0.075 0.000 1.361 273 M HN 0.061 nan 8.290 nan 0.000 0.408 274 D N 0.376 120.808 120.400 0.052 0.000 2.144 274 D HA -0.094 4.545 4.640 -0.002 0.000 0.200 274 D C 1.847 178.177 176.300 0.050 0.000 0.978 274 D CA 1.095 55.120 54.000 0.041 0.000 0.833 274 D CB -0.243 40.578 40.800 0.034 0.000 0.961 274 D HN 0.364 nan 8.370 nan 0.000 0.470 275 I N 0.187 120.802 120.570 0.075 0.000 2.315 275 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 275 I C 2.020 178.246 176.117 0.180 0.000 1.117 275 I CA 0.581 61.961 61.300 0.133 0.000 1.404 275 I CB 0.253 38.337 38.000 0.141 0.000 1.071 275 I HN -0.165 nan 8.210 nan 0.000 0.419 276 V N 0.977 120.959 119.914 0.113 0.000 2.343 276 V HA -0.292 3.826 4.120 -0.002 0.000 0.247 276 V C 2.464 178.612 176.094 0.090 0.000 1.051 276 V CA 1.946 64.308 62.300 0.103 0.000 1.036 276 V CB -0.602 31.256 31.823 0.059 0.000 0.654 276 V HN 0.361 nan 8.190 nan 0.000 0.451 277 K N 0.239 120.673 120.400 0.057 0.000 2.057 277 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 277 K C 1.851 178.452 176.600 0.003 0.000 1.049 277 K CA 1.500 57.805 56.287 0.029 0.000 0.931 277 K CB -0.682 31.830 32.500 0.019 0.000 0.714 277 K HN 0.315 nan 8.250 nan 0.000 0.440 278 L N 0.553 121.764 121.223 -0.020 0.000 2.191 278 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 278 L C 1.090 177.795 176.870 -0.274 0.000 1.103 278 L CA 1.754 56.512 54.840 -0.137 0.000 0.769 278 L CB -0.350 41.609 42.059 -0.167 0.000 0.908 278 L HN 0.348 nan 8.230 nan 0.000 0.438 279 H N -0.792 118.285 119.070 0.011 0.000 2.605 279 H HA 0.340 4.895 4.556 -0.002 0.000 0.308 279 H C 1.358 176.692 175.328 0.011 0.000 1.080 279 H CA 0.544 56.599 56.048 0.011 0.000 1.119 279 H CB -0.092 29.677 29.762 0.012 0.000 1.479 279 H HN 0.412 nan 8.280 nan 0.000 0.537 280 G N 0.512 109.341 108.800 0.048 0.000 2.159 280 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.256 280 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.256 280 G C 0.791 175.718 174.900 0.044 0.000 0.977 280 G CA 0.147 45.271 45.100 0.039 0.000 0.652 280 G HN 0.696 nan 8.290 nan 0.000 0.531 281 G N -0.896 107.938 108.800 0.057 0.000 2.502 281 G HA2 0.580 4.539 3.960 -0.002 0.000 0.305 281 G HA3 0.580 4.539 3.960 -0.002 0.000 0.305 281 G C -0.615 174.306 174.900 0.036 0.000 1.190 281 G CA -0.229 44.900 45.100 0.048 0.000 0.933 281 G HN 0.223 nan 8.290 nan 0.000 0.503 282 E N 1.005 121.224 120.200 0.032 0.000 2.331 282 E HA 0.351 4.699 4.350 -0.002 0.000 0.243 282 E C -2.342 174.275 176.600 0.027 0.000 0.925 282 E CA -2.175 54.241 56.400 0.027 0.000 0.760 282 E CB 1.977 31.691 29.700 0.024 0.000 1.254 282 E HN 0.200 nan 8.360 nan 0.000 0.419 283 P HA 0.007 nan 4.420 nan 0.000 0.267 283 P C -0.100 177.214 177.300 0.024 0.000 1.205 283 P CA 0.123 63.239 63.100 0.026 0.000 0.765 283 P CB 1.623 33.342 31.700 0.031 0.000 0.828 284 A N 3.663 126.499 122.820 0.026 0.000 2.132 284 A HA 0.055 4.374 4.320 -0.002 0.000 0.213 284 A C 0.900 178.495 177.584 0.018 0.000 1.154 284 A CA 0.648 52.703 52.037 0.031 0.000 0.753 284 A CB -0.363 18.666 19.000 0.048 0.000 0.826 284 A HN 0.800 nan 8.150 nan 0.000 0.469 285 N N -2.212 116.491 118.700 0.005 0.000 3.185 285 N HA 0.252 4.991 4.740 -0.002 0.000 0.238 285 N C -1.548 173.961 175.510 -0.002 0.000 1.451 285 N CA -0.545 52.474 53.050 -0.051 0.000 0.888 285 N CB 0.640 39.115 38.487 -0.020 0.000 1.413 285 N HN 0.068 nan 8.380 nan 0.000 0.511 286 F N 1.374 121.201 119.950 -0.204 0.000 2.444 286 F HA 0.705 5.230 4.527 -0.002 0.000 0.342 286 F C -1.381 174.361 175.800 -0.095 0.000 1.121 286 F CA -0.785 57.140 58.000 -0.125 0.000 0.997 286 F CB 1.040 39.962 39.000 -0.129 0.000 1.130 286 F HN 0.469 nan 8.300 nan 0.000 0.454 287 L N 6.883 127.705 121.223 -0.669 0.000 2.541 287 L HA 0.375 4.714 4.340 -0.002 0.000 0.266 287 L C -1.996 174.513 176.870 -0.601 0.000 0.966 287 L CA -0.391 54.218 54.840 -0.385 0.000 0.871 287 L CB 1.096 43.114 42.059 -0.067 0.000 1.232 287 L HN 0.787 nan 8.230 nan 0.000 0.408 288 D N 3.828 123.886 120.400 -0.570 0.000 2.349 288 D HA 0.377 5.015 4.640 -0.002 0.000 0.232 288 D C 0.658 176.888 176.300 -0.117 0.000 1.071 288 D CA -0.433 53.350 54.000 -0.363 0.000 0.832 288 D CB 1.772 42.416 40.800 -0.259 0.000 1.086 288 D HN 0.295 nan 8.370 nan 0.000 0.504 289 V N 3.524 123.383 119.914 -0.092 0.000 2.407 289 V HA 0.180 4.299 4.120 -0.002 0.000 0.245 289 V C 1.383 177.484 176.094 0.012 0.000 1.041 289 V CA 1.115 63.398 62.300 -0.028 0.000 1.040 289 V CB -1.228 30.575 31.823 -0.034 0.000 0.671 289 V HN 1.026 nan 8.190 nan 0.000 0.455 290 G N 0.630 109.434 108.800 0.007 0.000 2.587 290 G HA2 0.105 4.064 3.960 -0.002 0.000 0.245 290 G HA3 0.105 4.064 3.960 -0.002 0.000 0.245 290 G C 0.504 175.425 174.900 0.035 0.000 0.959 290 G CA 0.036 45.153 45.100 0.028 0.000 1.268 290 G HN 1.518 nan 8.290 nan 0.000 0.448 291 G N 0.387 109.207 108.800 0.033 0.000 2.130 291 G HA2 0.389 4.348 3.960 -0.002 0.000 0.234 291 G HA3 0.389 4.348 3.960 -0.002 0.000 0.234 291 G C 1.395 176.320 174.900 0.041 0.000 0.562 291 G CA 1.419 46.541 45.100 0.037 0.000 1.039 291 G HN 2.662 nan 8.290 nan 0.000 0.378 292 G N 0.005 108.832 108.800 0.044 0.000 4.553 292 G HA2 0.453 4.412 3.960 -0.002 0.000 0.222 292 G HA3 0.453 4.412 3.960 -0.002 0.000 0.222 292 G C 0.601 175.536 174.900 0.059 0.000 0.795 292 G CA 0.792 45.924 45.100 0.053 0.000 1.181 292 G HN 1.907 nan 8.290 nan 0.000 0.766 293 A N 1.782 124.630 122.820 0.046 0.000 2.879 293 A HA 0.437 4.755 4.320 -0.002 0.000 0.246 293 A C 1.520 179.132 177.584 0.046 0.000 1.921 293 A CA 1.258 53.320 52.037 0.041 0.000 1.626 293 A CB -1.397 17.622 19.000 0.031 0.000 0.790 293 A HN 1.453 nan 8.150 nan 0.000 0.625 294 T N -2.707 111.883 114.554 0.059 0.000 2.748 294 T HA 0.127 4.476 4.350 -0.002 0.000 0.304 294 T C 1.177 175.904 174.700 0.045 0.000 1.041 294 T CA 0.310 62.445 62.100 0.058 0.000 1.033 294 T CB 0.751 69.668 68.868 0.081 0.000 0.995 294 T HN 0.484 nan 8.240 nan 0.000 0.536 295 K N 0.351 120.773 120.400 0.036 0.000 2.032 295 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 295 K C 2.089 178.686 176.600 -0.006 0.000 1.048 295 K CA 1.986 58.284 56.287 0.018 0.000 0.927 295 K CB -0.256 32.251 32.500 0.012 0.000 0.712 295 K HN 0.708 nan 8.250 nan 0.000 0.441 296 E N 0.248 120.453 120.200 0.008 0.000 2.051 296 E HA -0.184 4.164 4.350 -0.002 0.000 0.192 296 E C 2.043 178.528 176.600 -0.190 0.000 0.991 296 E CA 1.362 57.733 56.400 -0.047 0.000 0.799 296 E CB -0.170 29.598 29.700 0.113 0.000 0.748 296 E HN 0.271 nan 8.360 nan 0.000 0.449 297 R N 0.312 120.789 120.500 -0.039 0.000 2.096 297 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 297 R C 1.968 178.213 176.300 -0.093 0.000 1.127 297 R CA 1.037 57.107 56.100 -0.049 0.000 0.968 297 R CB -0.134 30.241 30.300 0.124 0.000 0.861 297 R HN 0.082 nan 8.270 nan 0.000 0.440 298 V N 0.187 120.089 119.914 -0.021 0.000 2.548 298 V HA -0.181 3.938 4.120 -0.002 0.000 0.249 298 V C 2.051 178.211 176.094 0.111 0.000 1.055 298 V CA 2.097 64.422 62.300 0.043 0.000 1.065 298 V CB -0.276 31.614 31.823 0.112 0.000 0.681 298 V HN 0.460 nan 8.190 nan 0.000 0.462 299 T N -0.496 114.057 114.554 -0.001 0.000 2.708 299 T HA -0.172 4.177 4.350 -0.002 0.000 0.266 299 T C 1.933 176.565 174.700 -0.113 0.000 1.037 299 T CA 1.421 63.502 62.100 -0.032 0.000 1.146 299 T CB -0.223 68.570 68.868 -0.126 0.000 0.865 299 T HN 0.407 nan 8.240 nan 0.000 0.435 300 E N 1.197 121.188 120.200 -0.349 0.000 2.085 300 E HA -0.067 4.282 4.350 -0.002 0.000 0.194 300 E C 2.547 178.988 176.600 -0.264 0.000 0.994 300 E CA 1.178 57.285 56.400 -0.489 0.000 0.801 300 E CB -0.621 28.452 29.700 -1.045 0.000 0.743 300 E HN 0.498 nan 8.360 nan 0.000 0.453 301 A N 0.525 123.233 122.820 -0.187 0.000 1.883 301 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 301 A C 2.137 179.620 177.584 -0.169 0.000 1.186 301 A CA 1.436 53.370 52.037 -0.172 0.000 0.624 301 A CB -0.921 17.964 19.000 -0.192 0.000 0.822 301 A HN 0.187 nan 8.150 nan 0.000 0.444 302 F N 0.136 120.012 119.950 -0.124 0.000 2.102 302 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 302 F C 2.375 178.109 175.800 -0.110 0.000 1.105 302 F CA 1.912 59.855 58.000 -0.096 0.000 1.239 302 F CB -0.206 38.743 39.000 -0.086 0.000 0.991 302 F HN 0.123 nan 8.300 nan 0.000 0.474 303 K N 0.227 120.660 120.400 0.055 0.000 2.044 303 K HA -0.203 4.116 4.320 -0.002 0.000 0.210 303 K C 2.033 178.584 176.600 -0.082 0.000 1.049 303 K CA 1.859 58.127 56.287 -0.032 0.000 0.927 303 K CB -0.508 31.936 32.500 -0.093 0.000 0.713 303 K HN 0.276 nan 8.250 nan 0.000 0.443 304 I N 0.918 121.395 120.570 -0.155 0.000 2.202 304 I HA -0.276 3.892 4.170 -0.002 0.000 0.242 304 I C 2.271 178.223 176.117 -0.275 0.000 1.091 304 I CA 1.232 62.364 61.300 -0.279 0.000 1.368 304 I CB -0.230 37.530 38.000 -0.400 0.000 1.058 304 I HN 0.121 nan 8.210 nan 0.000 0.410 305 I N 0.456 120.933 120.570 -0.155 0.000 2.226 305 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 305 I C 2.180 178.312 176.117 0.025 0.000 1.100 305 I CA 1.485 62.773 61.300 -0.019 0.000 1.374 305 I CB -0.262 37.716 38.000 -0.037 0.000 1.057 305 I HN 0.211 nan 8.210 nan 0.000 0.413 306 L N 0.527 121.768 121.223 0.030 0.000 2.552 306 L HA -0.062 4.277 4.340 -0.002 0.000 0.227 306 L C 2.465 179.349 176.870 0.023 0.000 1.146 306 L CA 0.609 55.479 54.840 0.049 0.000 0.858 306 L CB -0.496 41.611 42.059 0.079 0.000 0.969 306 L HN 0.309 nan 8.230 nan 0.000 0.451 307 S N -1.781 113.915 115.700 -0.006 0.000 2.547 307 S HA -0.125 4.344 4.470 -0.002 0.000 0.235 307 S C 0.669 175.283 174.600 0.022 0.000 0.980 307 S CA 0.193 58.389 58.200 -0.007 0.000 0.941 307 S CB -0.452 62.724 63.200 -0.041 0.000 0.763 307 S HN 0.387 nan 8.310 nan 0.000 0.532 308 D N 1.206 121.633 120.400 0.045 0.000 2.359 308 D HA 0.257 4.896 4.640 -0.002 0.000 0.230 308 D C 0.261 176.592 176.300 0.051 0.000 1.118 308 D CA -0.568 53.470 54.000 0.064 0.000 0.844 308 D CB 0.991 41.852 40.800 0.102 0.000 1.059 308 D HN -0.147 nan 8.370 nan 0.000 0.493 309 D N 2.906 123.330 120.400 0.041 0.000 2.221 309 D HA -0.144 4.495 4.640 -0.002 0.000 0.204 309 D C 1.374 177.695 176.300 0.035 0.000 0.982 309 D CA 0.808 54.828 54.000 0.033 0.000 0.857 309 D CB 0.397 41.213 40.800 0.028 0.000 0.934 309 D HN 0.474 nan 8.370 nan 0.000 0.475 310 K N 0.426 120.850 120.400 0.040 0.000 2.283 310 K HA 0.002 4.321 4.320 -0.002 0.000 0.202 310 K C 0.685 177.309 176.600 0.040 0.000 1.048 310 K CA 0.037 56.347 56.287 0.038 0.000 0.948 310 K CB -0.199 32.325 32.500 0.040 0.000 0.742 310 K HN 0.076 nan 8.250 nan 0.000 0.458 311 V N 3.507 123.449 119.914 0.047 0.000 2.485 311 V HA -0.024 4.095 4.120 -0.002 0.000 0.287 311 V C 1.274 177.394 176.094 0.044 0.000 1.022 311 V CA 0.540 62.869 62.300 0.049 0.000 1.067 311 V CB 0.637 32.496 31.823 0.059 0.000 0.967 311 V HN 0.151 nan 8.190 nan 0.000 0.479 312 K N 3.180 123.604 120.400 0.040 0.000 2.380 312 K HA 0.519 4.838 4.320 -0.002 0.000 0.198 312 K C 0.250 176.873 176.600 0.039 0.000 1.070 312 K CA 0.503 56.811 56.287 0.035 0.000 1.040 312 K CB 1.427 33.944 32.500 0.029 0.000 0.903 312 K HN 0.735 nan 8.250 nan 0.000 0.549 313 A N 0.294 123.140 122.820 0.044 0.000 2.612 313 A HA 0.622 4.941 4.320 -0.002 0.000 0.293 313 A C -1.478 176.139 177.584 0.054 0.000 1.075 313 A CA -0.569 51.497 52.037 0.049 0.000 0.680 313 A CB 1.652 20.674 19.000 0.037 0.000 1.279 313 A HN -0.137 nan 8.150 nan 0.000 0.411 314 V N 1.393 121.348 119.914 0.069 0.000 2.577 314 V HA 0.552 4.671 4.120 -0.002 0.000 0.303 314 V C -1.057 175.055 176.094 0.030 0.000 1.042 314 V CA -0.451 61.876 62.300 0.046 0.000 0.872 314 V CB 1.491 33.370 31.823 0.094 0.000 0.998 314 V HN 0.925 nan 8.190 nan 0.000 0.423 315 L N 6.910 128.127 121.223 -0.010 0.000 2.272 315 L HA 0.723 5.062 4.340 -0.002 0.000 0.289 315 L C -0.574 176.266 176.870 -0.050 0.000 1.032 315 L CA 0.096 54.929 54.840 -0.012 0.000 0.810 315 L CB 1.618 43.672 42.059 -0.008 0.000 1.205 315 L HN 0.429 nan 8.230 nan 0.000 0.422 316 V N 5.145 125.040 119.914 -0.032 0.000 2.384 316 V HA 0.510 4.629 4.120 -0.002 0.000 0.287 316 V C -0.474 175.607 176.094 -0.021 0.000 1.020 316 V CA -0.579 61.690 62.300 -0.052 0.000 0.850 316 V CB 1.416 33.233 31.823 -0.010 0.000 0.987 316 V HN 0.833 nan 8.190 nan 0.000 0.436 317 N N 5.316 124.001 118.700 -0.026 0.000 2.531 317 N HA 0.471 5.209 4.740 -0.002 0.000 0.268 317 N C -1.430 174.095 175.510 0.024 0.000 1.023 317 N CA -0.424 52.630 53.050 0.007 0.000 0.896 317 N CB 1.001 39.498 38.487 0.015 0.000 1.233 317 N HN 0.430 nan 8.380 nan 0.000 0.512 318 I N 3.511 124.104 120.570 0.038 0.000 2.410 318 I HA 0.381 4.550 4.170 -0.002 0.000 0.286 318 I C -1.020 175.163 176.117 0.111 0.000 1.009 318 I CA -0.694 60.642 61.300 0.061 0.000 1.111 318 I CB 0.711 38.729 38.000 0.030 0.000 1.262 318 I HN 0.423 nan 8.210 nan 0.000 0.443 319 F N 5.983 125.927 119.950 -0.010 0.000 2.434 319 F HA 0.690 5.216 4.527 -0.002 0.000 0.355 319 F C 0.669 176.468 175.800 -0.001 0.000 1.115 319 F CA -0.066 57.931 58.000 -0.004 0.000 1.010 319 F CB 0.921 39.919 39.000 -0.003 0.000 1.234 319 F HN 0.789 nan 8.300 nan 0.000 0.439 320 G N 3.166 112.146 108.800 0.300 0.000 2.525 320 G HA2 0.360 4.319 3.960 -0.002 0.000 0.248 320 G HA3 0.360 4.319 3.960 -0.002 0.000 0.248 320 G C 0.237 175.214 174.900 0.128 0.000 1.238 320 G CA -0.049 45.189 45.100 0.230 0.000 0.926 320 G HN 2.262 nan 8.290 nan 0.000 0.574 321 G N -2.362 106.498 108.800 0.100 0.000 2.396 321 G HA2 0.338 4.297 3.960 -0.002 0.000 0.254 321 G HA3 0.338 4.297 3.960 -0.002 0.000 0.254 321 G C 0.785 175.716 174.900 0.051 0.000 1.248 321 G CA 0.918 46.057 45.100 0.065 0.000 1.033 321 G HN 2.308 nan 8.290 nan 0.000 0.502 322 I N -1.935 118.660 120.570 0.042 0.000 3.941 322 I HA 0.486 4.655 4.170 -0.002 0.000 0.321 322 I C 0.516 176.651 176.117 0.031 0.000 1.284 322 I CA -0.182 61.138 61.300 0.035 0.000 1.226 322 I CB 0.259 38.278 38.000 0.032 0.000 1.045 322 I HN 0.309 nan 8.210 nan 0.000 0.420 323 V N 2.499 122.432 119.914 0.032 0.000 2.539 323 V HA 0.393 4.512 4.120 -0.002 0.000 0.292 323 V C 0.436 176.543 176.094 0.022 0.000 1.045 323 V CA -0.700 61.616 62.300 0.027 0.000 0.945 323 V CB 1.230 33.071 31.823 0.029 0.000 0.993 323 V HN 0.253 nan 8.190 nan 0.000 0.464 324 R N 1.713 122.222 120.500 0.015 0.000 2.590 324 R HA 0.134 4.473 4.340 -0.002 0.000 0.274 324 R C 0.997 177.299 176.300 0.004 0.000 1.061 324 R CA -0.421 55.684 56.100 0.008 0.000 1.081 324 R CB 0.227 30.530 30.300 0.005 0.000 0.984 324 R HN 0.859 nan 8.270 nan 0.000 0.448 325 C N 1.801 121.097 119.300 -0.006 0.000 2.391 325 C HA -0.179 4.280 4.460 -0.002 0.000 0.276 325 C C 2.292 177.279 174.990 -0.005 0.000 1.217 325 C CA 1.542 60.553 59.018 -0.010 0.000 1.766 325 C CB -0.905 26.818 27.740 -0.029 0.000 2.046 325 C HN 0.926 nan 8.230 nan 0.000 0.475 326 D N 0.732 121.128 120.400 -0.006 0.000 2.144 326 D HA -0.155 4.484 4.640 -0.002 0.000 0.199 326 D C 1.857 178.158 176.300 0.001 0.000 0.984 326 D CA 1.231 55.228 54.000 -0.005 0.000 0.834 326 D CB -0.656 40.141 40.800 -0.006 0.000 0.955 326 D HN 0.499 nan 8.370 nan 0.000 0.465 327 L N 0.189 121.415 121.223 0.005 0.000 2.156 327 L HA -0.009 4.329 4.340 -0.002 0.000 0.208 327 L C 2.820 179.698 176.870 0.014 0.000 1.095 327 L CA 0.419 55.264 54.840 0.009 0.000 0.770 327 L CB -0.250 41.816 42.059 0.013 0.000 0.914 327 L HN -0.032 nan 8.230 nan 0.000 0.439 328 I N 0.091 120.670 120.570 0.016 0.000 2.315 328 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 328 I C 2.800 178.933 176.117 0.027 0.000 1.117 328 I CA 1.055 62.369 61.300 0.024 0.000 1.404 328 I CB -0.342 37.672 38.000 0.023 0.000 1.071 328 I HN 0.199 nan 8.210 nan 0.000 0.419 329 A N 0.537 123.366 122.820 0.015 0.000 1.873 329 A HA -0.229 4.090 4.320 -0.002 0.000 0.215 329 A C 1.973 179.559 177.584 0.005 0.000 1.186 329 A CA 1.882 53.926 52.037 0.012 0.000 0.616 329 A CB -0.565 18.436 19.000 0.001 0.000 0.823 329 A HN 0.315 nan 8.150 nan 0.000 0.442 330 D N -0.276 120.124 120.400 0.001 0.000 2.123 330 D HA -0.116 4.523 4.640 -0.002 0.000 0.196 330 D C 2.035 178.330 176.300 -0.008 0.000 0.992 330 D CA 1.593 55.589 54.000 -0.007 0.000 0.833 330 D CB -0.627 40.171 40.800 -0.004 0.000 0.954 330 D HN 0.456 nan 8.370 nan 0.000 0.455 331 G N 0.428 109.231 108.800 0.006 0.000 2.421 331 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.217 331 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.217 331 G C 1.813 176.721 174.900 0.013 0.000 1.143 331 G CA 0.067 45.173 45.100 0.010 0.000 0.784 331 G HN 0.260 nan 8.290 nan 0.000 0.541 332 I N 0.340 120.932 120.570 0.037 0.000 2.315 332 I HA -0.070 4.099 4.170 -0.002 0.000 0.248 332 I C 2.585 178.646 176.117 -0.094 0.000 1.117 332 I CA 0.614 61.947 61.300 0.055 0.000 1.404 332 I CB -0.120 37.949 38.000 0.115 0.000 1.071 332 I HN 0.140 nan 8.210 nan 0.000 0.419 333 I N 0.680 121.211 120.570 -0.065 0.000 2.179 333 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 333 I C 2.661 178.708 176.117 -0.118 0.000 1.088 333 I CA 1.728 62.974 61.300 -0.090 0.000 1.357 333 I CB -0.815 37.153 38.000 -0.053 0.000 1.051 333 I HN 0.250 nan 8.210 nan 0.000 0.409 334 G N 0.273 109.019 108.800 -0.090 0.000 2.422 334 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 334 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 334 G C 1.841 176.661 174.900 -0.133 0.000 1.146 334 G CA 0.810 45.857 45.100 -0.089 0.000 0.769 334 G HN 0.492 nan 8.290 nan 0.000 0.547 335 A N 0.284 123.002 122.820 -0.171 0.000 1.877 335 A HA 0.052 4.371 4.320 -0.002 0.000 0.216 335 A C 2.600 179.932 177.584 -0.419 0.000 1.186 335 A CA 1.887 53.770 52.037 -0.257 0.000 0.620 335 A CB -0.734 18.126 19.000 -0.233 0.000 0.822 335 A HN 0.263 nan 8.150 nan 0.000 0.443 336 V N -0.134 119.471 119.914 -0.515 0.000 2.407 336 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 336 V C 2.959 178.902 176.094 -0.253 0.000 1.055 336 V CA 1.958 63.978 62.300 -0.466 0.000 1.049 336 V CB -1.298 30.299 31.823 -0.377 0.000 0.662 336 V HN 0.640 nan 8.190 nan 0.000 0.455 337 A N -0.430 122.279 122.820 -0.185 0.000 1.832 337 A HA -0.201 4.117 4.320 -0.002 0.000 0.214 337 A C 2.304 179.822 177.584 -0.111 0.000 1.204 337 A CA 1.512 53.476 52.037 -0.122 0.000 0.606 337 A CB -0.634 18.311 19.000 -0.093 0.000 0.849 337 A HN 0.486 nan 8.150 nan 0.000 0.445 338 E N -0.236 119.899 120.200 -0.109 0.000 2.267 338 E HA -0.118 4.231 4.350 -0.002 0.000 0.197 338 E C 1.510 178.055 176.600 -0.092 0.000 0.998 338 E CA 1.295 57.642 56.400 -0.088 0.000 0.830 338 E CB 0.002 29.654 29.700 -0.080 0.000 0.751 338 E HN 0.327 nan 8.360 nan 0.000 0.491 339 V N -0.420 119.419 119.914 -0.125 0.000 3.307 339 V HA 0.094 4.213 4.120 -0.002 0.000 0.253 339 V C 1.009 177.049 176.094 -0.090 0.000 1.149 339 V CA 0.804 63.040 62.300 -0.106 0.000 1.112 339 V CB 0.468 32.213 31.823 -0.131 0.000 0.777 339 V HN 0.448 nan 8.190 nan 0.000 0.464 340 G N 1.465 110.202 108.800 -0.106 0.000 2.368 340 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.290 340 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.290 340 G C -0.092 174.762 174.900 -0.077 0.000 1.098 340 G CA 0.166 45.217 45.100 -0.081 0.000 1.073 340 G HN 0.359 nan 8.290 nan 0.000 0.511 341 V N 1.018 120.865 119.914 -0.112 0.000 2.446 341 V HA 0.078 4.197 4.120 -0.002 0.000 0.276 341 V C 1.727 177.796 176.094 -0.043 0.000 1.030 341 V CA 0.701 62.954 62.300 -0.078 0.000 1.033 341 V CB 0.924 32.661 31.823 -0.142 0.000 0.993 341 V HN 0.664 nan 8.190 nan 0.000 0.477 342 N N 2.523 121.214 118.700 -0.014 0.000 2.109 342 N HA -0.055 4.684 4.740 -0.002 0.000 0.188 342 N C 0.793 176.304 175.510 0.001 0.000 1.034 342 N CA 0.871 53.916 53.050 -0.008 0.000 0.846 342 N CB 0.235 38.722 38.487 0.000 0.000 1.010 342 N HN 0.673 nan 8.380 nan 0.000 0.425 343 V N 0.829 120.753 119.914 0.018 0.000 3.096 343 V HA 0.256 4.375 4.120 -0.002 0.000 0.306 343 V C -2.248 173.865 176.094 0.032 0.000 1.088 343 V CA -1.644 60.673 62.300 0.028 0.000 1.129 343 V CB 0.468 32.317 31.823 0.044 0.000 1.014 343 V HN 0.079 nan 8.190 nan 0.000 0.486 344 P HA 0.284 nan 4.420 nan 0.000 0.271 344 P C -0.846 176.488 177.300 0.057 0.000 1.218 344 P CA -0.098 63.020 63.100 0.031 0.000 0.780 344 P CB 1.243 32.957 31.700 0.023 0.000 0.901 345 V N 3.398 123.348 119.914 0.060 0.000 2.531 345 V HA 0.243 4.362 4.120 -0.002 0.000 0.301 345 V C 0.213 176.345 176.094 0.064 0.000 1.034 345 V CA -0.731 61.629 62.300 0.100 0.000 0.865 345 V CB 2.150 34.067 31.823 0.157 0.000 0.995 345 V HN 0.271 nan 8.190 nan 0.000 0.424 346 V N 5.621 125.568 119.914 0.055 0.000 2.435 346 V HA 0.584 4.703 4.120 -0.002 0.000 0.290 346 V C -0.261 175.852 176.094 0.031 0.000 1.030 346 V CA -0.522 61.795 62.300 0.030 0.000 0.881 346 V CB 1.923 33.755 31.823 0.014 0.000 0.983 346 V HN 0.615 nan 8.190 nan 0.000 0.445 347 V N 5.109 125.037 119.914 0.023 0.000 2.540 347 V HA 0.638 4.757 4.120 -0.002 0.000 0.302 347 V C -0.164 175.931 176.094 0.001 0.000 1.035 347 V CA -0.824 61.488 62.300 0.020 0.000 0.873 347 V CB 2.072 33.913 31.823 0.031 0.000 0.992 347 V HN 0.781 nan 8.190 nan 0.000 0.428 348 R N 4.849 125.347 120.500 -0.004 0.000 2.409 348 R HA 0.621 4.960 4.340 -0.002 0.000 0.313 348 R C -1.850 174.435 176.300 -0.026 0.000 0.953 348 R CA -0.514 55.576 56.100 -0.016 0.000 0.849 348 R CB 1.150 31.447 30.300 -0.006 0.000 1.171 348 R HN 0.763 nan 8.270 nan 0.000 0.458 349 L N 3.286 124.479 121.223 -0.051 0.000 2.341 349 L HA 0.526 4.865 4.340 -0.002 0.000 0.278 349 L C -0.074 176.703 176.870 -0.154 0.000 1.005 349 L CA -0.801 53.994 54.840 -0.074 0.000 0.818 349 L CB 2.103 44.131 42.059 -0.051 0.000 1.259 349 L HN 0.377 nan 8.230 nan 0.000 0.418 350 E N 1.804 121.856 120.200 -0.248 0.000 2.275 350 E HA 0.775 5.123 4.350 -0.002 0.000 0.270 350 E C -0.199 176.171 176.600 -0.384 0.000 0.882 350 E CA -0.183 55.935 56.400 -0.469 0.000 0.758 350 E CB 2.504 31.562 29.700 -1.070 0.000 1.195 350 E HN 0.774 nan 8.360 nan 0.000 0.419 351 G N 2.824 111.455 108.800 -0.281 0.000 2.316 351 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.349 351 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.349 351 G C -0.988 173.864 174.900 -0.080 0.000 1.274 351 G CA -1.104 43.913 45.100 -0.139 0.000 1.018 351 G HN 0.402 nan 8.290 nan 0.000 0.486 352 N N 1.860 120.538 118.700 -0.037 0.000 2.411 352 N HA 0.184 4.922 4.740 -0.002 0.000 0.265 352 N C 0.583 176.077 175.510 -0.026 0.000 1.266 352 N CA 1.023 54.058 53.050 -0.025 0.000 0.889 352 N CB 0.269 38.751 38.487 -0.007 0.000 1.069 352 N HN 0.702 nan 8.380 nan 0.000 0.476 353 N N -0.254 118.429 118.700 -0.028 0.000 2.869 353 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 353 N C 0.795 176.284 175.510 -0.034 0.000 1.104 353 N CA 0.845 53.880 53.050 -0.025 0.000 0.760 353 N CB -1.427 37.050 38.487 -0.016 0.000 1.108 353 N HN 0.661 nan 8.380 nan 0.000 0.555 354 A N 0.361 123.151 122.820 -0.051 0.000 1.865 354 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 354 A C 1.990 179.545 177.584 -0.048 0.000 1.191 354 A CA 1.955 53.954 52.037 -0.063 0.000 0.623 354 A CB -0.324 18.617 19.000 -0.099 0.000 0.826 354 A HN 0.556 nan 8.150 nan 0.000 0.444 355 E N -1.005 119.170 120.200 -0.042 0.000 2.150 355 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 355 E C 1.914 178.499 176.600 -0.025 0.000 0.985 355 E CA 1.040 57.420 56.400 -0.033 0.000 0.814 355 E CB -0.185 29.498 29.700 -0.029 0.000 0.752 355 E HN 0.530 nan 8.360 nan 0.000 0.466 356 L N 0.286 121.495 121.223 -0.023 0.000 2.141 356 L HA 0.022 4.360 4.340 -0.002 0.000 0.209 356 L C 2.026 178.886 176.870 -0.016 0.000 1.094 356 L CA 1.887 56.717 54.840 -0.017 0.000 0.763 356 L CB -0.546 41.504 42.059 -0.015 0.000 0.908 356 L HN 0.044 nan 8.230 nan 0.000 0.437 357 G N -1.026 107.763 108.800 -0.019 0.000 2.403 357 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.216 357 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.216 357 G C 1.590 176.481 174.900 -0.015 0.000 1.154 357 G CA 0.605 45.696 45.100 -0.015 0.000 0.784 357 G HN 0.599 nan 8.290 nan 0.000 0.538 358 A N 0.847 123.655 122.820 -0.019 0.000 1.902 358 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 358 A C 2.191 179.766 177.584 -0.015 0.000 1.181 358 A CA 2.133 54.159 52.037 -0.018 0.000 0.623 358 A CB -0.436 18.550 19.000 -0.023 0.000 0.818 358 A HN 0.388 nan 8.150 nan 0.000 0.443 359 K N -0.196 120.194 120.400 -0.015 0.000 2.032 359 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 359 K C 2.103 178.695 176.600 -0.013 0.000 1.048 359 K CA 1.841 58.120 56.287 -0.014 0.000 0.927 359 K CB -0.201 32.291 32.500 -0.013 0.000 0.712 359 K HN 0.405 nan 8.250 nan 0.000 0.441 360 K N 0.423 120.816 120.400 -0.012 0.000 2.103 360 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 360 K C 2.085 178.677 176.600 -0.013 0.000 1.048 360 K CA 1.455 57.734 56.287 -0.012 0.000 0.930 360 K CB -0.054 32.440 32.500 -0.011 0.000 0.716 360 K HN 0.177 nan 8.250 nan 0.000 0.444 361 L N -0.273 120.943 121.223 -0.012 0.000 2.027 361 L HA -0.136 4.203 4.340 -0.002 0.000 0.206 361 L C 2.518 179.380 176.870 -0.013 0.000 1.074 361 L CA 1.097 55.931 54.840 -0.011 0.000 0.745 361 L CB -0.525 41.531 42.059 -0.006 0.000 0.898 361 L HN 0.202 nan 8.230 nan 0.000 0.433 362 A N -0.304 122.509 122.820 -0.012 0.000 1.933 362 A HA -0.199 4.119 4.320 -0.002 0.000 0.218 362 A C 1.625 179.202 177.584 -0.013 0.000 1.175 362 A CA 1.747 53.777 52.037 -0.012 0.000 0.628 362 A CB -0.430 18.563 19.000 -0.012 0.000 0.814 362 A HN 0.348 nan 8.150 nan 0.000 0.444 363 D N -0.402 119.990 120.400 -0.014 0.000 2.336 363 D HA 0.002 4.641 4.640 -0.002 0.000 0.229 363 D C 1.730 178.020 176.300 -0.017 0.000 1.061 363 D CA 1.000 54.992 54.000 -0.014 0.000 0.875 363 D CB 0.070 40.863 40.800 -0.013 0.000 0.904 363 D HN 0.546 nan 8.370 nan 0.000 0.525 364 S N -0.966 114.723 115.700 -0.019 0.000 2.524 364 S HA 0.212 4.681 4.470 -0.002 0.000 0.216 364 S C 1.857 176.441 174.600 -0.026 0.000 0.987 364 S CA 0.861 59.047 58.200 -0.024 0.000 0.909 364 S CB 0.240 63.422 63.200 -0.030 0.000 0.781 364 S HN 0.257 nan 8.310 nan 0.000 0.521 365 G N 1.147 109.933 108.800 -0.022 0.000 2.328 365 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.256 365 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.256 365 G C 0.144 175.028 174.900 -0.026 0.000 1.014 365 G CA 0.648 45.735 45.100 -0.022 0.000 0.620 365 G HN 0.566 nan 8.290 nan 0.000 0.530 366 L N 0.418 121.621 121.223 -0.034 0.000 2.472 366 L HA 0.295 4.633 4.340 -0.002 0.000 0.260 366 L C 0.949 177.800 176.870 -0.032 0.000 1.209 366 L CA -0.545 54.270 54.840 -0.041 0.000 0.817 366 L CB 0.284 42.307 42.059 -0.061 0.000 1.106 366 L HN 0.150 nan 8.230 nan 0.000 0.479 367 N N 2.438 121.120 118.700 -0.031 0.000 2.895 367 N HA 0.287 5.025 4.740 -0.002 0.000 0.277 367 N C -1.140 174.364 175.510 -0.011 0.000 1.185 367 N CA 0.156 53.196 53.050 -0.017 0.000 1.106 367 N CB -0.458 38.021 38.487 -0.013 0.000 1.422 367 N HN 0.342 nan 8.380 nan 0.000 0.521 368 I N 3.659 124.224 120.570 -0.009 0.000 2.500 368 I HA 0.298 4.466 4.170 -0.002 0.000 0.286 368 I C -0.544 175.574 176.117 0.003 0.000 1.063 368 I CA -0.832 60.469 61.300 0.002 0.000 1.062 368 I CB 1.586 39.583 38.000 -0.005 0.000 1.223 368 I HN -0.002 nan 8.210 nan 0.000 0.435 369 I N 4.845 125.421 120.570 0.009 0.000 2.331 369 I HA 0.408 4.577 4.170 -0.002 0.000 0.292 369 I C 0.708 176.826 176.117 0.002 0.000 0.998 369 I CA -0.532 60.770 61.300 0.002 0.000 1.267 369 I CB 1.462 39.463 38.000 0.001 0.000 1.386 369 I HN 0.565 nan 8.210 nan 0.000 0.476 370 A N 5.924 128.742 122.820 -0.004 0.000 2.316 370 A HA 0.698 5.016 4.320 -0.002 0.000 0.311 370 A C 0.561 178.137 177.584 -0.013 0.000 1.339 370 A CA -0.454 51.579 52.037 -0.008 0.000 0.960 370 A CB 0.072 19.065 19.000 -0.011 0.000 1.152 370 A HN 0.868 nan 8.150 nan 0.000 0.547 371 A N 3.036 125.847 122.820 -0.015 0.000 2.346 371 A HA 0.522 4.841 4.320 -0.002 0.000 0.252 371 A C 0.349 177.917 177.584 -0.026 0.000 1.089 371 A CA -0.196 51.829 52.037 -0.021 0.000 0.797 371 A CB 0.217 19.203 19.000 -0.023 0.000 1.047 371 A HN 0.718 nan 8.150 nan 0.000 0.494 372 K N 1.006 121.389 120.400 -0.028 0.000 2.423 372 K HA 0.512 4.831 4.320 -0.002 0.000 0.234 372 K C 0.098 176.680 176.600 -0.030 0.000 1.051 372 K CA 0.413 56.682 56.287 -0.029 0.000 1.021 372 K CB 0.777 33.262 32.500 -0.025 0.000 1.474 372 K HN 1.495 nan 8.250 nan 0.000 0.474 373 G N 1.031 109.812 108.800 -0.031 0.000 2.707 373 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.686 373 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.686 373 G C -0.020 174.870 174.900 -0.017 0.000 1.315 373 G CA -0.795 44.293 45.100 -0.021 0.000 0.832 373 G HN 0.377 nan 8.290 nan 0.000 0.573 374 L N 0.575 121.799 121.223 0.003 0.000 2.044 374 L HA 0.117 4.456 4.340 -0.002 0.000 0.205 374 L C 3.067 179.914 176.870 -0.039 0.000 1.075 374 L CA 3.370 58.213 54.840 0.004 0.000 0.747 374 L CB -1.039 41.048 42.059 0.046 0.000 0.903 374 L HN 0.866 nan 8.230 nan 0.000 0.435 375 T N -0.751 113.773 114.554 -0.050 0.000 2.684 375 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 375 T C 1.523 176.086 174.700 -0.227 0.000 1.036 375 T CA 1.671 63.676 62.100 -0.158 0.000 1.148 375 T CB -0.400 68.419 68.868 -0.081 0.000 0.863 375 T HN 0.481 nan 8.240 nan 0.000 0.436 376 D N 1.250 121.577 120.400 -0.121 0.000 2.104 376 D HA -0.072 4.567 4.640 -0.002 0.000 0.194 376 D C 2.233 178.476 176.300 -0.096 0.000 0.994 376 D CA 1.387 55.326 54.000 -0.101 0.000 0.830 376 D CB -0.396 40.370 40.800 -0.056 0.000 0.959 376 D HN 0.345 nan 8.370 nan 0.000 0.452 377 A N 0.420 123.196 122.820 -0.072 0.000 1.902 377 A HA 0.040 4.359 4.320 -0.002 0.000 0.217 377 A C 2.397 179.946 177.584 -0.060 0.000 1.181 377 A CA 2.321 54.329 52.037 -0.049 0.000 0.623 377 A CB -1.100 17.884 19.000 -0.026 0.000 0.818 377 A HN 0.353 nan 8.150 nan 0.000 0.443 378 A N -0.690 122.071 122.820 -0.098 0.000 1.858 378 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 378 A C 2.128 179.653 177.584 -0.099 0.000 1.190 378 A CA 1.718 53.703 52.037 -0.087 0.000 0.617 378 A CB -0.676 18.262 19.000 -0.104 0.000 0.827 378 A HN 0.627 nan 8.150 nan 0.000 0.443 379 Q N -0.607 119.069 119.800 -0.207 0.000 2.061 379 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 379 Q C 2.364 178.336 176.000 -0.046 0.000 0.984 379 Q CA 1.896 57.628 55.803 -0.118 0.000 0.846 379 Q CB -0.239 28.413 28.738 -0.144 0.000 0.902 379 Q HN 0.748 nan 8.270 nan 0.000 0.421 380 Q N -0.167 119.603 119.800 -0.049 0.000 2.124 380 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 380 Q C 2.286 178.282 176.000 -0.006 0.000 0.977 380 Q CA 1.805 57.595 55.803 -0.022 0.000 0.850 380 Q CB -0.072 28.653 28.738 -0.021 0.000 0.901 380 Q HN 0.405 nan 8.270 nan 0.000 0.429 381 V N -2.335 117.576 119.914 -0.005 0.000 2.548 381 V HA -0.121 3.998 4.120 -0.002 0.000 0.249 381 V C 2.200 178.304 176.094 0.018 0.000 1.055 381 V CA 0.930 63.236 62.300 0.010 0.000 1.065 381 V CB -0.807 31.025 31.823 0.014 0.000 0.681 381 V HN 0.045 nan 8.190 nan 0.000 0.462 382 V N 1.070 120.996 119.914 0.020 0.000 2.358 382 V HA -0.161 3.957 4.120 -0.002 0.000 0.246 382 V C 2.994 179.103 176.094 0.026 0.000 1.047 382 V CA 2.218 64.537 62.300 0.033 0.000 1.035 382 V CB -1.015 30.840 31.823 0.054 0.000 0.658 382 V HN 0.599 nan 8.190 nan 0.000 0.452 383 A N -0.110 122.721 122.820 0.018 0.000 1.969 383 A HA 0.011 4.330 4.320 -0.002 0.000 0.218 383 A C 2.254 179.846 177.584 0.014 0.000 1.169 383 A CA 1.516 53.562 52.037 0.015 0.000 0.635 383 A CB -0.595 18.410 19.000 0.008 0.000 0.810 383 A HN 0.576 nan 8.150 nan 0.000 0.445 384 A N -0.514 122.314 122.820 0.013 0.000 2.248 384 A HA 0.366 4.685 4.320 -0.002 0.000 0.210 384 A C 1.008 178.602 177.584 0.018 0.000 1.174 384 A CA 1.138 53.183 52.037 0.015 0.000 0.750 384 A CB -1.054 17.956 19.000 0.016 0.000 0.780 384 A HN 1.037 nan 8.150 nan 0.000 0.478 385 V N 0.000 119.926 119.914 0.019 0.000 2.409 385 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 385 V CA 0.000 62.312 62.300 0.021 0.000 1.235 385 V CB 0.000 31.837 31.823 0.024 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556