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 1jkj_1_B 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 VVAAVEGK 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 0.000 176.159 176.300 -0.235 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 N N 1.394 119.889 118.700 -0.341 0.000 2.515 2 N HA 0.778 5.518 4.740 0.000 0.000 0.279 2 N C -1.321 173.718 175.510 -0.784 0.000 1.164 2 N CA -0.659 52.039 53.050 -0.587 0.000 0.982 2 N CB 1.241 39.270 38.487 -0.762 0.000 1.170 2 N HN 0.449 nan 8.380 nan 0.000 0.474 3 L N 0.951 121.786 121.223 -0.647 0.000 2.322 3 L HA 0.417 4.758 4.340 0.000 0.000 0.269 3 L C 0.206 176.806 176.870 -0.450 0.000 1.012 3 L CA -1.018 53.531 54.840 -0.486 0.000 0.815 3 L CB 1.195 43.052 42.059 -0.337 0.000 1.295 3 L HN 0.483 nan 8.230 nan 0.000 0.438 4 H N 0.742 119.720 119.070 -0.154 0.000 2.607 4 H HA 0.003 4.559 4.556 0.000 0.000 0.367 4 H C 0.531 175.734 175.328 -0.208 0.000 1.181 4 H CA 0.098 56.101 56.048 -0.075 0.000 1.402 4 H CB 1.461 31.140 29.762 -0.138 0.000 1.474 4 H HN 0.692 nan 8.280 nan 0.000 0.596 5 E N 2.067 122.318 120.200 0.084 0.000 2.085 5 E HA -0.251 4.099 4.350 0.000 0.000 0.194 5 E C 1.613 178.193 176.600 -0.034 0.000 0.994 5 E CA 1.548 57.952 56.400 0.007 0.000 0.801 5 E CB -0.192 29.556 29.700 0.079 0.000 0.743 5 E HN 0.729 nan 8.360 nan 0.000 0.453 6 Y N 0.265 120.572 120.300 0.011 0.000 2.352 6 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 6 Y C 1.950 177.809 175.900 -0.068 0.000 1.136 6 Y CA 1.241 59.320 58.100 -0.034 0.000 1.227 6 Y CB -0.498 37.945 38.460 -0.028 0.000 0.991 6 Y HN 0.018 nan 8.280 nan 0.000 0.545 7 Q N 0.731 120.121 119.800 -0.683 0.000 2.137 7 Q HA 0.029 4.370 4.340 0.000 0.000 0.198 7 Q C 2.604 178.360 176.000 -0.405 0.000 0.960 7 Q CA 0.972 56.446 55.803 -0.548 0.000 0.847 7 Q CB -0.209 28.180 28.738 -0.581 0.000 0.915 7 Q HN 0.650 nan 8.270 nan 0.000 0.448 8 A N 1.575 124.123 122.820 -0.455 0.000 1.933 8 A HA -0.201 4.119 4.320 0.000 0.000 0.218 8 A C 1.887 178.822 177.584 -1.082 0.000 1.175 8 A CA 1.394 52.995 52.037 -0.728 0.000 0.628 8 A CB -0.226 18.392 19.000 -0.637 0.000 0.814 8 A HN 0.147 nan 8.150 nan 0.000 0.444 9 K N -0.522 119.531 120.400 -0.578 0.000 2.097 9 K HA -0.140 4.180 4.320 0.000 0.000 0.205 9 K C 2.322 178.831 176.600 -0.151 0.000 1.050 9 K CA 1.494 57.606 56.287 -0.292 0.000 0.938 9 K CB -0.169 32.302 32.500 -0.048 0.000 0.718 9 K HN 0.623 nan 8.250 nan 0.000 0.442 10 Q N 0.705 120.421 119.800 -0.139 0.000 2.050 10 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 10 Q C 2.222 178.197 176.000 -0.041 0.000 0.980 10 Q CA 1.148 56.918 55.803 -0.056 0.000 0.840 10 Q CB -0.142 28.576 28.738 -0.033 0.000 0.898 10 Q HN 0.286 nan 8.270 nan 0.000 0.424 11 L N -0.142 121.007 121.223 -0.122 0.000 2.012 11 L HA -0.218 4.123 4.340 0.000 0.000 0.210 11 L C 2.275 179.279 176.870 0.223 0.000 1.073 11 L CA 1.057 55.902 54.840 0.008 0.000 0.748 11 L CB -0.341 41.654 42.059 -0.108 0.000 0.891 11 L HN 0.212 nan 8.230 nan 0.000 0.431 12 F N -0.040 119.948 119.950 0.063 0.000 2.126 12 F HA -0.236 4.291 4.527 0.000 0.000 0.299 12 F C 2.641 178.492 175.800 0.085 0.000 1.096 12 F CA 0.943 58.980 58.000 0.062 0.000 1.255 12 F CB -1.526 37.477 39.000 0.006 0.000 0.997 12 F HN 0.074 nan 8.300 nan 0.000 0.479 13 A N 0.110 123.071 122.820 0.235 0.000 1.908 13 A HA -0.208 4.112 4.320 0.000 0.000 0.218 13 A C 2.356 179.991 177.584 0.084 0.000 1.181 13 A CA 1.561 53.671 52.037 0.122 0.000 0.627 13 A CB -0.743 18.291 19.000 0.057 0.000 0.818 13 A HN 0.321 nan 8.150 nan 0.000 0.445 14 R N -2.292 118.257 120.500 0.081 0.000 2.193 14 R HA -0.101 4.239 4.340 0.000 0.000 0.229 14 R C 0.481 176.678 176.300 -0.171 0.000 1.110 14 R CA 1.212 57.283 56.100 -0.049 0.000 0.988 14 R CB -0.235 30.015 30.300 -0.082 0.000 0.871 14 R HN 0.670 nan 8.270 nan 0.000 0.458 15 Y N -0.567 119.753 120.300 0.035 0.000 2.625 15 Y HA 0.235 4.785 4.550 0.000 0.000 0.285 15 Y C 1.328 177.227 175.900 -0.000 0.000 1.168 15 Y CA 0.144 58.253 58.100 0.016 0.000 1.250 15 Y CB 0.853 39.330 38.460 0.028 0.000 1.130 15 Y HN 0.187 nan 8.280 nan 0.000 0.526 16 G N 0.574 109.425 108.800 0.085 0.000 2.180 16 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 16 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 16 G C 0.174 175.100 174.900 0.044 0.000 0.989 16 G CA 0.236 45.365 45.100 0.047 0.000 0.692 16 G HN 0.312 nan 8.290 nan 0.000 0.526 17 L N 1.286 122.552 121.223 0.072 0.000 2.418 17 L HA 0.455 4.795 4.340 0.000 0.000 0.265 17 L C -1.449 175.436 176.870 0.026 0.000 1.143 17 L CA -1.842 52.995 54.840 -0.005 0.000 0.809 17 L CB 0.892 42.896 42.059 -0.091 0.000 1.124 17 L HN 0.019 nan 8.230 nan 0.000 0.456 18 P HA 0.479 nan 4.420 nan 0.000 0.294 18 P C -1.405 175.920 177.300 0.040 0.000 1.294 18 P CA -0.333 62.777 63.100 0.017 0.000 0.827 18 P CB 2.161 33.860 31.700 -0.002 0.000 0.992 19 A N 4.221 127.082 122.820 0.069 0.000 2.594 19 A HA 0.788 5.108 4.320 0.000 0.000 0.291 19 A C -2.900 174.718 177.584 0.058 0.000 1.105 19 A CA -1.728 50.363 52.037 0.090 0.000 0.694 19 A CB 0.460 19.554 19.000 0.157 0.000 1.291 19 A HN 0.312 nan 8.150 nan 0.000 0.410 20 P HA 0.311 nan 4.420 nan 0.000 0.269 20 P C -0.346 176.971 177.300 0.028 0.000 1.209 20 P CA -0.234 62.893 63.100 0.045 0.000 0.776 20 P CB 0.459 32.190 31.700 0.053 0.000 0.876 21 V N 2.353 122.285 119.914 0.029 0.000 2.599 21 V HA 0.422 4.542 4.120 0.000 0.000 0.300 21 V C 1.113 177.203 176.094 -0.007 0.000 1.034 21 V CA 1.289 63.588 62.300 -0.001 0.000 1.115 21 V CB -0.188 31.669 31.823 0.057 0.000 0.934 21 V HN 0.927 nan 8.190 nan 0.000 0.485 22 G N 3.845 112.543 108.800 -0.169 0.000 2.576 22 G HA2 0.623 4.583 3.960 0.000 0.000 0.290 22 G HA3 0.623 4.583 3.960 0.000 0.000 0.290 22 G C -2.203 172.403 174.900 -0.491 0.000 1.442 22 G CA -0.568 44.451 45.100 -0.135 0.000 0.792 22 G HN 0.388 nan 8.290 nan 0.000 0.491 23 Y N -0.380 119.918 120.300 -0.004 0.000 2.457 23 Y HA 0.665 5.215 4.550 0.000 0.000 0.343 23 Y C 0.441 176.284 175.900 -0.094 0.000 0.994 23 Y CA -0.651 57.423 58.100 -0.042 0.000 1.031 23 Y CB 2.553 40.980 38.460 -0.054 0.000 1.246 23 Y HN 0.839 nan 8.280 nan 0.000 0.449 24 A N 2.184 124.965 122.820 -0.065 0.000 2.301 24 A HA 0.690 5.010 4.320 0.000 0.000 0.298 24 A C -0.859 176.608 177.584 -0.196 0.000 1.185 24 A CA -0.338 51.516 52.037 -0.305 0.000 0.830 24 A CB -0.115 18.356 19.000 -0.881 0.000 1.112 24 A HN 0.824 nan 8.150 nan 0.000 0.508 25 C N 1.505 120.709 119.300 -0.161 0.000 2.498 25 C HA 0.638 5.098 4.460 0.000 0.000 0.316 25 C C 1.588 176.516 174.990 -0.102 0.000 1.209 25 C CA 0.139 59.098 59.018 -0.098 0.000 1.518 25 C CB 1.345 29.058 27.740 -0.046 0.000 2.147 25 C HN 0.950 nan 8.230 nan 0.000 0.483 26 T N -2.280 112.224 114.554 -0.083 0.000 3.054 26 T HA 0.219 4.569 4.350 0.000 0.000 0.255 26 T C 0.442 175.119 174.700 -0.039 0.000 1.035 26 T CA 0.376 62.436 62.100 -0.066 0.000 0.941 26 T CB -0.124 68.706 68.868 -0.063 0.000 1.026 26 T HN 0.858 nan 8.240 nan 0.000 0.533 27 T N -1.868 112.665 114.554 -0.035 0.000 2.896 27 T HA 0.562 4.913 4.350 0.000 0.000 0.297 27 T C -2.694 171.993 174.700 -0.021 0.000 1.108 27 T CA -1.696 60.388 62.100 -0.026 0.000 1.004 27 T CB 2.001 70.851 68.868 -0.031 0.000 1.159 27 T HN -0.350 nan 8.240 nan 0.000 0.499 28 P HA 0.031 nan 4.420 nan 0.000 0.218 28 P C 1.604 178.885 177.300 -0.032 0.000 1.149 28 P CA 0.603 63.699 63.100 -0.008 0.000 0.817 28 P CB 0.126 31.823 31.700 -0.006 0.000 0.785 29 R N 0.513 120.989 120.500 -0.040 0.000 2.081 29 R HA -0.165 4.175 4.340 0.000 0.000 0.235 29 R C 1.965 178.219 176.300 -0.078 0.000 1.131 29 R CA 1.656 57.722 56.100 -0.056 0.000 0.960 29 R CB -0.374 29.897 30.300 -0.049 0.000 0.856 29 R HN 0.192 nan 8.270 nan 0.000 0.436 30 E N -0.255 119.901 120.200 -0.073 0.000 2.072 30 E HA -0.153 4.198 4.350 0.000 0.000 0.191 30 E C 1.975 178.507 176.600 -0.114 0.000 0.985 30 E CA 1.016 57.360 56.400 -0.095 0.000 0.801 30 E CB -0.090 29.566 29.700 -0.073 0.000 0.750 30 E HN 0.473 nan 8.360 nan 0.000 0.452 31 A N 2.181 124.954 122.820 -0.077 0.000 1.902 31 A HA -0.261 4.059 4.320 0.000 0.000 0.217 31 A C 2.117 179.614 177.584 -0.146 0.000 1.181 31 A CA 1.852 53.845 52.037 -0.074 0.000 0.623 31 A CB -0.606 18.394 19.000 0.000 0.000 0.818 31 A HN 0.413 nan 8.150 nan 0.000 0.443 32 E N -0.103 120.016 120.200 -0.136 0.000 2.152 32 E HA -0.192 4.158 4.350 0.000 0.000 0.192 32 E C 1.532 177.985 176.600 -0.245 0.000 0.983 32 E CA 1.254 57.540 56.400 -0.190 0.000 0.818 32 E CB -0.389 29.234 29.700 -0.128 0.000 0.758 32 E HN 0.722 nan 8.360 nan 0.000 0.467 33 E N 0.661 120.735 120.200 -0.209 0.000 2.347 33 E HA -0.054 4.296 4.350 0.000 0.000 0.196 33 E C 1.973 178.384 176.600 -0.316 0.000 1.008 33 E CA 0.658 56.921 56.400 -0.227 0.000 0.852 33 E CB 0.008 29.598 29.700 -0.184 0.000 0.783 33 E HN 0.446 nan 8.360 nan 0.000 0.505 34 A N 1.395 124.003 122.820 -0.354 0.000 1.969 34 A HA -0.094 4.226 4.320 0.000 0.000 0.218 34 A C 2.348 179.692 177.584 -0.400 0.000 1.169 34 A CA 1.352 53.126 52.037 -0.438 0.000 0.635 34 A CB -0.470 18.378 19.000 -0.253 0.000 0.810 34 A HN 0.300 nan 8.150 nan 0.000 0.445 35 A N -0.377 122.103 122.820 -0.567 0.000 1.859 35 A HA -0.180 4.141 4.320 0.000 0.000 0.217 35 A C 2.458 179.855 177.584 -0.311 0.000 1.198 35 A CA 2.349 53.822 52.037 -0.940 0.000 0.629 35 A CB -1.065 17.180 19.000 -1.258 0.000 0.830 35 A HN 0.450 nan 8.150 nan 0.000 0.446 36 S N -0.759 114.821 115.700 -0.200 0.000 2.428 36 S HA -0.068 4.402 4.470 0.000 0.000 0.230 36 S C 1.876 176.470 174.600 -0.010 0.000 1.014 36 S CA 1.256 59.439 58.200 -0.028 0.000 0.957 36 S CB -0.176 62.999 63.200 -0.042 0.000 0.784 36 S HN 0.586 nan 8.310 nan 0.000 0.499 37 K N 0.765 121.101 120.400 -0.107 0.000 2.097 37 K HA 0.040 4.361 4.320 0.000 0.000 0.205 37 K C 1.758 178.424 176.600 0.110 0.000 1.050 37 K CA 1.035 57.276 56.287 -0.077 0.000 0.938 37 K CB -0.210 32.059 32.500 -0.384 0.000 0.718 37 K HN 0.358 nan 8.250 nan 0.000 0.442 38 I N -0.094 120.572 120.570 0.160 0.000 2.333 38 I HA -0.098 4.072 4.170 0.000 0.000 0.246 38 I C 1.313 177.597 176.117 0.278 0.000 1.106 38 I CA 0.857 62.337 61.300 0.300 0.000 1.411 38 I CB -0.034 38.208 38.000 0.403 0.000 1.082 38 I HN 0.345 nan 8.210 nan 0.000 0.420 39 G N -0.117 108.881 108.800 0.329 0.000 2.265 39 G HA2 0.153 4.113 3.960 0.000 0.000 0.246 39 G HA3 0.153 4.113 3.960 0.000 0.000 0.246 39 G C -0.773 174.325 174.900 0.330 0.000 1.299 39 G CA -0.467 44.785 45.100 0.252 0.000 1.117 39 G HN 0.410 nan 8.290 nan 0.000 0.485 40 A N 0.178 123.072 122.820 0.123 0.000 2.540 40 A HA 0.616 4.936 4.320 0.000 0.000 0.239 40 A C 1.387 178.743 177.584 -0.380 0.000 1.061 40 A CA 1.594 53.614 52.037 -0.027 0.000 0.758 40 A CB -0.123 18.839 19.000 -0.063 0.000 0.991 40 A HN 2.344 nan 8.150 nan 0.000 0.502 41 G N 1.865 110.120 108.800 -0.910 0.000 2.570 41 G HA2 0.492 4.452 3.960 0.000 0.000 0.276 41 G HA3 0.492 4.452 3.960 0.000 0.000 0.276 41 G C -1.801 172.598 174.900 -0.836 0.000 1.346 41 G CA -0.636 43.324 45.100 -1.900 0.000 1.034 41 G HN 0.707 nan 8.290 nan 0.000 0.512 42 P HA 0.235 nan 4.420 nan 0.000 0.277 42 P C -0.861 175.980 177.300 -0.765 0.000 1.276 42 P CA -0.190 62.467 63.100 -0.739 0.000 0.788 42 P CB 0.968 32.495 31.700 -0.289 0.000 1.114 43 W N -1.411 119.878 121.300 -0.019 0.000 2.844 43 W HA 0.365 5.025 4.660 0.000 0.000 0.340 43 W C -1.080 175.405 176.519 -0.056 0.000 1.093 43 W CA -0.616 56.714 57.345 -0.024 0.000 1.212 43 W CB 2.036 31.485 29.460 -0.018 0.000 1.422 43 W HN -0.057 nan 8.180 nan 0.000 0.515 44 V N 3.340 123.350 119.914 0.161 0.000 2.439 44 V HA 0.345 4.466 4.120 0.000 0.000 0.282 44 V C 0.111 176.195 176.094 -0.017 0.000 1.039 44 V CA -0.779 61.541 62.300 0.034 0.000 0.913 44 V CB 0.958 32.797 31.823 0.026 0.000 0.983 44 V HN 0.312 nan 8.190 nan 0.000 0.460 45 V N 2.595 122.389 119.914 -0.200 0.000 2.495 45 V HA 0.761 4.881 4.120 0.000 0.000 0.298 45 V C -0.636 175.255 176.094 -0.338 0.000 1.031 45 V CA -0.871 61.233 62.300 -0.327 0.000 0.871 45 V CB 1.544 32.966 31.823 -0.668 0.000 0.988 45 V HN 0.889 nan 8.190 nan 0.000 0.432 46 K N 3.741 124.114 120.400 -0.046 0.000 2.507 46 K HA 0.575 4.895 4.320 0.000 0.000 0.251 46 K C -1.144 175.541 176.600 0.141 0.000 0.943 46 K CA -0.453 55.871 56.287 0.061 0.000 0.794 46 K CB 2.072 34.593 32.500 0.035 0.000 1.188 46 K HN 0.781 nan 8.250 nan 0.000 0.428 47 C N 2.741 122.105 119.300 0.108 0.000 2.653 47 C HA 0.056 4.517 4.460 0.000 0.000 0.421 47 C C 0.356 175.332 174.990 -0.023 0.000 1.334 47 C CA -0.328 58.658 59.018 -0.053 0.000 1.885 47 C CB -0.337 27.178 27.740 -0.375 0.000 2.645 47 C HN 0.568 nan 8.230 nan 0.000 0.601 48 Q N 2.667 122.453 119.800 -0.023 0.000 2.390 48 Q HA 0.538 4.878 4.340 0.000 0.000 0.249 48 Q C -0.276 175.766 176.000 0.070 0.000 0.996 48 Q CA 0.005 55.823 55.803 0.024 0.000 0.899 48 Q CB 1.239 29.925 28.738 -0.086 0.000 1.216 48 Q HN 0.738 nan 8.270 nan 0.000 0.465 49 V N -0.883 119.143 119.914 0.186 0.000 3.049 49 V HA 0.393 4.513 4.120 0.000 0.000 0.309 49 V C 0.644 176.853 176.094 0.192 0.000 1.148 49 V CA -0.814 61.585 62.300 0.165 0.000 0.990 49 V CB 1.878 33.709 31.823 0.014 0.000 1.039 49 V HN 0.611 nan 8.190 nan 0.000 0.430 50 H N 1.913 120.975 119.070 -0.014 0.000 2.387 50 H HA 0.292 4.848 4.556 0.000 0.000 0.299 50 H C 1.576 176.853 175.328 -0.085 0.000 1.090 50 H CA 1.590 57.563 56.048 -0.124 0.000 1.332 50 H CB -0.236 29.414 29.762 -0.186 0.000 1.386 50 H HN 1.020 nan 8.280 nan 0.000 0.516 51 A N 0.789 123.636 122.820 0.044 0.000 2.448 51 A HA 0.445 4.765 4.320 0.000 0.000 0.239 51 A C 1.280 178.821 177.584 -0.072 0.000 1.080 51 A CA 0.366 52.374 52.037 -0.049 0.000 0.779 51 A CB -0.094 18.846 19.000 -0.099 0.000 1.026 51 A HN 0.416 nan 8.150 nan 0.000 0.499 52 G N -1.491 107.228 108.800 -0.134 0.000 2.535 52 G HA2 0.557 4.518 3.960 0.000 0.000 0.303 52 G HA3 0.557 4.518 3.960 0.000 0.000 0.303 52 G C 0.942 175.731 174.900 -0.185 0.000 1.237 52 G CA -0.073 44.967 45.100 -0.100 0.000 0.986 52 G HN 2.263 nan 8.290 nan 0.000 0.494 53 G N -1.103 107.693 108.800 -0.007 0.000 2.147 53 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 53 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 53 G C 1.170 176.097 174.900 0.045 0.000 1.005 53 G CA 0.738 45.908 45.100 0.116 0.000 0.713 53 G HN 0.723 nan 8.290 nan 0.000 0.515 54 R N -0.101 120.402 120.500 0.005 0.000 2.115 54 R HA 0.075 4.415 4.340 0.000 0.000 0.226 54 R C 2.945 179.247 176.300 0.004 0.000 1.100 54 R CA 1.346 57.426 56.100 -0.033 0.000 0.980 54 R CB -0.333 29.938 30.300 -0.048 0.000 0.875 54 R HN 0.421 nan 8.270 nan 0.000 0.445 55 G N 1.479 110.308 108.800 0.048 0.000 2.453 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.215 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.215 55 G C 1.208 176.160 174.900 0.087 0.000 1.201 55 G CA 0.505 45.645 45.100 0.067 0.000 0.784 55 G HN 0.194 nan 8.290 nan 0.000 0.545 56 K N 0.580 121.044 120.400 0.106 0.000 2.281 56 K HA -0.012 4.308 4.320 0.000 0.000 0.203 56 K C 2.435 179.105 176.600 0.116 0.000 1.046 56 K CA 0.877 57.232 56.287 0.113 0.000 0.938 56 K CB -0.124 32.459 32.500 0.138 0.000 0.737 56 K HN 0.306 nan 8.250 nan 0.000 0.458 57 A N -0.157 122.725 122.820 0.102 0.000 2.275 57 A HA 0.234 4.554 4.320 0.000 0.000 0.212 57 A C 1.231 178.900 177.584 0.142 0.000 1.201 57 A CA 0.715 52.815 52.037 0.104 0.000 0.843 57 A CB -0.017 19.016 19.000 0.054 0.000 0.873 57 A HN 0.385 nan 8.150 nan 0.000 0.492 58 G N -1.962 106.927 108.800 0.149 0.000 2.157 58 G HA2 -0.163 3.797 3.960 0.000 0.000 0.248 58 G HA3 -0.163 3.797 3.960 0.000 0.000 0.248 58 G C 1.045 176.094 174.900 0.248 0.000 0.979 58 G CA 0.304 45.557 45.100 0.256 0.000 0.650 58 G HN 1.316 nan 8.290 nan 0.000 0.529 59 G N -0.842 107.938 108.800 -0.035 0.000 3.088 59 G HA2 0.454 4.415 3.960 0.000 0.000 0.212 59 G HA3 0.454 4.415 3.960 0.000 0.000 0.212 59 G C 0.179 175.137 174.900 0.096 0.000 1.173 59 G CA 0.865 45.828 45.100 -0.228 0.000 0.779 59 G HN 1.096 nan 8.290 nan 0.000 0.540 60 V N 0.237 120.221 119.914 0.117 0.000 2.569 60 V HA 0.503 4.623 4.120 0.000 0.000 0.301 60 V C -0.601 175.501 176.094 0.013 0.000 1.044 60 V CA -0.898 61.421 62.300 0.032 0.000 0.874 60 V CB 1.921 33.759 31.823 0.024 0.000 1.002 60 V HN 0.132 nan 8.190 nan 0.000 0.424 61 K N 2.937 123.252 120.400 -0.141 0.000 2.502 61 K HA 0.748 5.068 4.320 0.000 0.000 0.257 61 K C -1.552 174.972 176.600 -0.127 0.000 0.938 61 K CA -0.838 55.390 56.287 -0.099 0.000 0.819 61 K CB 3.113 35.578 32.500 -0.058 0.000 1.333 61 K HN 0.386 nan 8.250 nan 0.000 0.434 62 V N 3.053 122.943 119.914 -0.041 0.000 2.350 62 V HA 0.337 4.457 4.120 0.000 0.000 0.276 62 V C 0.017 176.116 176.094 0.009 0.000 1.028 62 V CA -0.741 61.549 62.300 -0.018 0.000 0.860 62 V CB 0.941 32.758 31.823 -0.011 0.000 0.990 62 V HN 0.575 nan 8.190 nan 0.000 0.453 63 V N 2.348 122.295 119.914 0.056 0.000 3.103 63 V HA 0.754 4.874 4.120 0.000 0.000 0.318 63 V C 0.065 176.261 176.094 0.170 0.000 1.114 63 V CA -0.705 61.662 62.300 0.112 0.000 1.020 63 V CB 2.292 34.190 31.823 0.126 0.000 1.085 63 V HN 0.827 nan 8.190 nan 0.000 0.446 64 N N -0.154 118.647 118.700 0.168 0.000 2.299 64 N HA 0.299 5.039 4.740 0.000 0.000 0.246 64 N C -0.243 175.462 175.510 0.324 0.000 1.254 64 N CA 0.291 53.407 53.050 0.110 0.000 0.879 64 N CB 0.494 38.961 38.487 -0.033 0.000 1.214 64 N HN 1.050 nan 8.380 nan 0.000 0.510 65 S N -1.229 114.736 115.700 0.441 0.000 2.546 65 S HA 0.424 4.894 4.470 0.000 0.000 0.274 65 S C 0.324 175.042 174.600 0.198 0.000 1.121 65 S CA -0.857 57.550 58.200 0.345 0.000 0.887 65 S CB 2.244 65.546 63.200 0.170 0.000 1.094 65 S HN 0.020 nan 8.310 nan 0.000 0.474 66 K N 0.843 121.268 120.400 0.043 0.000 2.152 66 K HA -0.131 4.189 4.320 0.000 0.000 0.206 66 K C 1.300 177.874 176.600 -0.044 0.000 1.048 66 K CA 1.886 58.093 56.287 -0.133 0.000 0.933 66 K CB -0.211 32.208 32.500 -0.135 0.000 0.721 66 K HN 0.626 nan 8.250 nan 0.000 0.447 67 E N 1.098 121.308 120.200 0.015 0.000 2.077 67 E HA -0.173 4.177 4.350 0.000 0.000 0.193 67 E C 1.555 178.186 176.600 0.051 0.000 0.989 67 E CA 1.338 57.754 56.400 0.027 0.000 0.800 67 E CB -0.216 29.506 29.700 0.037 0.000 0.746 67 E HN 0.231 nan 8.360 nan 0.000 0.452 68 D N -0.066 120.381 120.400 0.080 0.000 2.144 68 D HA -0.054 4.586 4.640 0.000 0.000 0.200 68 D C 1.950 178.328 176.300 0.130 0.000 0.978 68 D CA 0.580 54.647 54.000 0.112 0.000 0.833 68 D CB -0.119 40.757 40.800 0.128 0.000 0.961 68 D HN 0.177 nan 8.370 nan 0.000 0.470 69 I N 0.669 121.284 120.570 0.075 0.000 2.142 69 I HA -0.273 3.897 4.170 0.000 0.000 0.240 69 I C 2.580 178.766 176.117 0.116 0.000 1.078 69 I CA 1.014 62.349 61.300 0.058 0.000 1.343 69 I CB -0.165 37.780 38.000 -0.092 0.000 1.046 69 I HN -0.058 nan 8.210 nan 0.000 0.405 70 R N 1.526 122.055 120.500 0.048 0.000 2.091 70 R HA -0.199 4.141 4.340 0.000 0.000 0.238 70 R C 2.286 178.631 176.300 0.076 0.000 1.136 70 R CA 1.831 57.958 56.100 0.044 0.000 0.959 70 R CB -0.384 29.917 30.300 0.002 0.000 0.856 70 R HN 0.339 nan 8.270 nan 0.000 0.437 71 A N 0.382 123.255 122.820 0.090 0.000 1.902 71 A HA -0.165 4.156 4.320 0.000 0.000 0.217 71 A C 2.077 179.727 177.584 0.110 0.000 1.181 71 A CA 1.341 53.423 52.037 0.074 0.000 0.623 71 A CB -0.875 18.171 19.000 0.076 0.000 0.818 71 A HN 0.567 nan 8.150 nan 0.000 0.443 72 F N 1.014 120.998 119.950 0.056 0.000 2.095 72 F HA -0.102 4.425 4.527 0.000 0.000 0.298 72 F C 2.514 178.414 175.800 0.167 0.000 1.104 72 F CA 1.438 59.520 58.000 0.136 0.000 1.232 72 F CB -0.384 38.724 39.000 0.180 0.000 0.987 72 F HN 0.248 nan 8.300 nan 0.000 0.475 73 A N -0.127 122.867 122.820 0.289 0.000 1.902 73 A HA -0.213 4.108 4.320 0.000 0.000 0.217 73 A C 2.124 179.720 177.584 0.019 0.000 1.181 73 A CA 1.918 54.048 52.037 0.155 0.000 0.623 73 A CB -0.933 18.150 19.000 0.140 0.000 0.818 73 A HN 0.557 nan 8.150 nan 0.000 0.443 74 E N -0.698 119.498 120.200 -0.006 0.000 2.106 74 E HA -0.202 4.149 4.350 0.000 0.000 0.192 74 E C 1.995 178.517 176.600 -0.131 0.000 0.984 74 E CA 1.108 57.477 56.400 -0.052 0.000 0.806 74 E CB -0.153 29.521 29.700 -0.042 0.000 0.750 74 E HN 0.691 nan 8.360 nan 0.000 0.458 75 N N -0.347 118.224 118.700 -0.216 0.000 2.120 75 N HA -0.170 4.570 4.740 0.000 0.000 0.188 75 N C 1.146 176.318 175.510 -0.563 0.000 1.024 75 N CA 1.451 54.237 53.050 -0.441 0.000 0.852 75 N CB -0.077 38.039 38.487 -0.619 0.000 1.003 75 N HN 0.197 nan 8.380 nan 0.000 0.424 76 W N 0.188 121.294 121.300 -0.323 0.000 2.683 76 W HA 0.364 5.024 4.660 0.000 0.000 0.267 76 W C 0.084 176.500 176.519 -0.171 0.000 1.243 76 W CA -0.707 56.464 57.345 -0.290 0.000 1.380 76 W CB -0.084 29.096 29.460 -0.467 0.000 1.063 76 W HN -0.119 nan 8.180 nan 0.000 0.599 77 L N 1.594 122.868 121.223 0.085 0.000 2.578 77 L HA 0.089 4.429 4.340 0.000 0.000 0.279 77 L C 1.573 178.459 176.870 0.026 0.000 1.227 77 L CA 1.297 56.164 54.840 0.046 0.000 0.900 77 L CB -0.216 41.852 42.059 0.016 0.000 1.144 77 L HN 0.482 nan 8.230 nan 0.000 0.496 78 G N 2.096 110.913 108.800 0.029 0.000 2.184 78 G HA2 -0.320 3.641 3.960 0.000 0.000 0.264 78 G HA3 -0.320 3.641 3.960 0.000 0.000 0.264 78 G C 0.243 175.161 174.900 0.029 0.000 0.975 78 G CA 0.621 45.732 45.100 0.018 0.000 0.642 78 G HN 0.634 nan 8.290 nan 0.000 0.536 79 K N 0.082 120.519 120.400 0.062 0.000 2.168 79 K HA 0.715 5.035 4.320 0.000 0.000 0.239 79 K C 0.265 176.953 176.600 0.147 0.000 0.999 79 K CA -1.078 55.259 56.287 0.083 0.000 0.900 79 K CB 0.814 33.345 32.500 0.051 0.000 1.111 79 K HN 0.212 nan 8.250 nan 0.000 0.452 80 R N 1.538 122.128 120.500 0.150 0.000 2.532 80 R HA 0.365 4.705 4.340 0.000 0.000 0.295 80 R C -1.056 175.372 176.300 0.213 0.000 0.968 80 R CA -1.045 55.136 56.100 0.136 0.000 0.916 80 R CB 1.164 31.512 30.300 0.080 0.000 1.124 80 R HN 0.353 nan 8.270 nan 0.000 0.463 81 L N 3.152 124.440 121.223 0.109 0.000 2.282 81 L HA 0.365 4.706 4.340 0.000 0.000 0.288 81 L C -0.985 175.898 176.870 0.023 0.000 1.033 81 L CA -0.477 54.383 54.840 0.034 0.000 0.807 81 L CB 1.817 43.732 42.059 -0.240 0.000 1.209 81 L HN 0.324 nan 8.230 nan 0.000 0.423 82 V N 4.575 124.527 119.914 0.064 0.000 2.394 82 V HA 0.708 4.828 4.120 0.000 0.000 0.282 82 V C 0.372 176.480 176.094 0.023 0.000 1.031 82 V CA -0.048 62.277 62.300 0.042 0.000 0.881 82 V CB 1.466 33.330 31.823 0.070 0.000 0.982 82 V HN 0.965 nan 8.190 nan 0.000 0.451 83 T N 1.135 115.677 114.554 -0.020 0.000 2.864 83 T HA 0.432 4.782 4.350 0.000 0.000 0.289 83 T C 0.467 175.132 174.700 -0.058 0.000 1.082 83 T CA -0.411 61.664 62.100 -0.041 0.000 1.009 83 T CB 1.368 70.148 68.868 -0.147 0.000 1.234 83 T HN 0.626 nan 8.240 nan 0.000 0.526 84 Y N -0.391 119.923 120.300 0.023 0.000 2.632 84 Y HA 0.326 4.876 4.550 0.000 0.000 0.301 84 Y C 1.685 177.594 175.900 0.016 0.000 1.172 84 Y CA 0.259 58.371 58.100 0.020 0.000 1.328 84 Y CB -0.489 37.982 38.460 0.019 0.000 1.016 84 Y HN 0.609 nan 8.280 nan 0.000 0.529 85 Q N 0.766 120.214 119.800 -0.586 0.000 2.217 85 Q HA 0.159 4.499 4.340 0.000 0.000 0.217 85 Q C 0.188 176.079 176.000 -0.180 0.000 0.844 85 Q CA 0.386 55.938 55.803 -0.418 0.000 0.957 85 Q CB 0.808 29.220 28.738 -0.544 0.000 1.127 85 Q HN 0.581 nan 8.270 nan 0.000 0.503 86 T N -1.822 112.656 114.554 -0.126 0.000 2.938 86 T HA 0.376 4.726 4.350 0.000 0.000 0.285 86 T C -0.126 174.561 174.700 -0.022 0.000 1.028 86 T CA -0.945 61.121 62.100 -0.058 0.000 1.005 86 T CB 1.616 70.459 68.868 -0.042 0.000 1.157 86 T HN 0.023 nan 8.240 nan 0.000 0.550 87 D N -0.109 120.289 120.400 -0.003 0.000 2.433 87 D HA 0.442 5.082 4.640 0.000 0.000 0.255 87 D C 1.466 177.779 176.300 0.021 0.000 1.226 87 D CA -0.404 53.604 54.000 0.012 0.000 1.015 87 D CB 0.100 40.910 40.800 0.017 0.000 1.091 87 D HN 0.664 nan 8.370 nan 0.000 0.527 88 A N -0.327 122.511 122.820 0.029 0.000 2.225 88 A HA -0.180 4.140 4.320 0.000 0.000 0.215 88 A C 1.772 179.378 177.584 0.037 0.000 1.164 88 A CA 1.367 53.426 52.037 0.035 0.000 0.710 88 A CB -1.091 17.931 19.000 0.036 0.000 0.780 88 A HN 0.607 nan 8.150 nan 0.000 0.473 89 N N -0.890 117.829 118.700 0.033 0.000 2.392 89 N HA 0.266 5.007 4.740 0.000 0.000 0.177 89 N C 0.933 176.465 175.510 0.036 0.000 1.066 89 N CA 1.217 54.288 53.050 0.035 0.000 0.895 89 N CB 0.049 38.556 38.487 0.034 0.000 0.988 89 N HN 0.620 nan 8.380 nan 0.000 0.457 90 G N 0.068 108.885 108.800 0.028 0.000 2.749 90 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 90 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 90 G C -0.923 173.986 174.900 0.014 0.000 1.364 90 G CA -0.385 44.728 45.100 0.021 0.000 0.888 90 G HN 0.410 nan 8.290 nan 0.000 0.566 91 Q N 0.834 120.637 119.800 0.004 0.000 2.342 91 Q HA 0.526 4.867 4.340 0.000 0.000 0.267 91 Q C -2.208 173.796 176.000 0.007 0.000 1.038 91 Q CA -1.781 54.019 55.803 -0.005 0.000 0.832 91 Q CB 2.829 31.550 28.738 -0.029 0.000 1.323 91 Q HN 0.571 nan 8.270 nan 0.000 0.448 92 P HA -0.009 nan 4.420 nan 0.000 0.268 92 P C -0.714 176.593 177.300 0.012 0.000 1.205 92 P CA -0.025 63.088 63.100 0.022 0.000 0.771 92 P CB 0.783 32.492 31.700 0.017 0.000 0.858 93 V N 4.621 124.551 119.914 0.026 0.000 2.304 93 V HA 0.176 4.296 4.120 0.000 0.000 0.269 93 V C 1.014 177.107 176.094 -0.001 0.000 1.036 93 V CA 0.073 62.374 62.300 0.002 0.000 0.840 93 V CB -0.115 31.727 31.823 0.031 0.000 1.036 93 V HN 0.519 nan 8.190 nan 0.000 0.466 94 N N 3.306 121.984 118.700 -0.038 0.000 2.184 94 N HA 0.217 4.958 4.740 0.000 0.000 0.206 94 N C 0.015 175.475 175.510 -0.083 0.000 1.151 94 N CA -0.119 52.906 53.050 -0.043 0.000 0.878 94 N CB 0.729 39.198 38.487 -0.031 0.000 1.014 94 N HN 0.620 nan 8.380 nan 0.000 0.512 95 Q N 0.449 120.177 119.800 -0.119 0.000 2.315 95 Q HA 0.446 4.786 4.340 0.000 0.000 0.273 95 Q C -1.645 174.295 176.000 -0.100 0.000 1.053 95 Q CA -0.473 55.228 55.803 -0.171 0.000 0.817 95 Q CB 2.404 30.940 28.738 -0.338 0.000 1.326 95 Q HN 0.015 nan 8.270 nan 0.000 0.423 96 I N 3.059 123.595 120.570 -0.056 0.000 2.406 96 I HA 0.313 4.483 4.170 0.000 0.000 0.290 96 I C -0.902 175.216 176.117 0.003 0.000 0.999 96 I CA -0.827 60.503 61.300 0.051 0.000 1.124 96 I CB 1.360 39.456 38.000 0.159 0.000 1.289 96 I HN 0.556 nan 8.210 nan 0.000 0.441 97 L N 8.475 129.715 121.223 0.028 0.000 2.276 97 L HA 0.455 4.796 4.340 0.000 0.000 0.286 97 L C -0.590 176.307 176.870 0.046 0.000 1.061 97 L CA -0.043 54.811 54.840 0.024 0.000 0.807 97 L CB 1.238 43.333 42.059 0.060 0.000 1.177 97 L HN 0.301 nan 8.230 nan 0.000 0.429 98 V N 6.029 125.980 119.914 0.063 0.000 2.357 98 V HA 0.554 4.674 4.120 0.000 0.000 0.284 98 V C -0.181 175.993 176.094 0.134 0.000 1.018 98 V CA -0.514 61.830 62.300 0.072 0.000 0.841 98 V CB 1.074 32.913 31.823 0.026 0.000 0.991 98 V HN 0.910 nan 8.190 nan 0.000 0.437 99 E N 3.860 124.146 120.200 0.143 0.000 2.433 99 E HA 0.859 5.209 4.350 0.000 0.000 0.273 99 E C -0.559 176.173 176.600 0.220 0.000 0.950 99 E CA -1.194 55.303 56.400 0.161 0.000 0.796 99 E CB 2.094 31.849 29.700 0.092 0.000 1.330 99 E HN 0.622 nan 8.360 nan 0.000 0.455 100 A N 0.787 123.719 122.820 0.186 0.000 2.462 100 A HA 0.497 4.817 4.320 0.000 0.000 0.243 100 A C 0.385 178.013 177.584 0.073 0.000 1.076 100 A CA 0.249 52.376 52.037 0.151 0.000 0.773 100 A CB -0.005 19.059 19.000 0.106 0.000 1.010 100 A HN 0.702 nan 8.150 nan 0.000 0.493 101 A N 2.127 124.951 122.820 0.007 0.000 2.386 101 A HA 0.564 4.884 4.320 0.000 0.000 0.248 101 A C 0.555 178.132 177.584 -0.012 0.000 1.082 101 A CA 0.269 52.294 52.037 -0.021 0.000 0.789 101 A CB -0.013 18.935 19.000 -0.088 0.000 1.025 101 A HN 0.882 nan 8.150 nan 0.000 0.490 102 T N 1.546 116.098 114.554 -0.004 0.000 2.841 102 T HA 0.383 4.733 4.350 0.000 0.000 0.283 102 T C -1.135 173.562 174.700 -0.004 0.000 1.000 102 T CA -0.495 61.606 62.100 0.002 0.000 0.977 102 T CB 1.144 70.021 68.868 0.016 0.000 0.979 102 T HN 0.579 nan 8.240 nan 0.000 0.446 103 D N 3.148 123.545 120.400 -0.005 0.000 2.422 103 D HA 0.241 4.881 4.640 0.000 0.000 0.227 103 D C 0.166 176.467 176.300 0.003 0.000 1.190 103 D CA -0.056 53.940 54.000 -0.006 0.000 0.905 103 D CB 0.546 41.341 40.800 -0.009 0.000 1.034 103 D HN 0.445 nan 8.370 nan 0.000 0.507 104 I N 1.691 122.265 120.570 0.006 0.000 2.396 104 I HA 0.129 4.299 4.170 0.000 0.000 0.289 104 I C 1.342 177.466 176.117 0.012 0.000 1.056 104 I CA -0.301 61.006 61.300 0.013 0.000 1.365 104 I CB 1.488 39.498 38.000 0.017 0.000 1.407 104 I HN 0.300 nan 8.210 nan 0.000 0.509 105 A N 6.375 129.203 122.820 0.014 0.000 1.920 105 A HA 0.180 4.500 4.320 0.000 0.000 0.209 105 A C 0.883 178.477 177.584 0.017 0.000 1.229 105 A CA 0.738 52.783 52.037 0.013 0.000 0.671 105 A CB 0.343 19.350 19.000 0.012 0.000 0.886 105 A HN 0.700 nan 8.150 nan 0.000 0.461 106 K N 0.092 120.505 120.400 0.022 0.000 2.527 106 K HA 0.404 4.724 4.320 0.000 0.000 0.260 106 K C -1.816 174.805 176.600 0.036 0.000 0.937 106 K CA -0.414 55.889 56.287 0.027 0.000 0.826 106 K CB 1.676 34.190 32.500 0.023 0.000 1.359 106 K HN 0.269 nan 8.250 nan 0.000 0.434 107 E N 3.826 124.051 120.200 0.043 0.000 2.145 107 E HA 0.352 4.702 4.350 0.000 0.000 0.270 107 E C -0.725 175.920 176.600 0.075 0.000 0.906 107 E CA -0.550 55.884 56.400 0.057 0.000 0.761 107 E CB 1.447 31.181 29.700 0.057 0.000 1.116 107 E HN 0.334 nan 8.360 nan 0.000 0.408 108 L N 2.106 123.384 121.223 0.092 0.000 2.271 108 L HA 0.576 4.916 4.340 0.000 0.000 0.265 108 L C -0.915 176.062 176.870 0.179 0.000 1.013 108 L CA -1.282 53.637 54.840 0.131 0.000 0.820 108 L CB 0.997 43.138 42.059 0.136 0.000 1.352 108 L HN 0.510 nan 8.230 nan 0.000 0.443 109 Y N 1.166 121.518 120.300 0.086 0.000 2.391 109 Y HA 0.693 5.243 4.550 0.000 0.000 0.341 109 Y C -1.501 174.480 175.900 0.135 0.000 0.965 109 Y CA -0.963 57.187 58.100 0.084 0.000 1.067 109 Y CB 1.798 40.288 38.460 0.050 0.000 1.199 109 Y HN 0.361 nan 8.280 nan 0.000 0.450 110 L N 5.455 126.470 121.223 -0.346 0.000 2.464 110 L HA 0.971 5.311 4.340 0.000 0.000 0.266 110 L C -0.903 175.766 176.870 -0.335 0.000 0.965 110 L CA -0.083 54.720 54.840 -0.062 0.000 0.833 110 L CB 2.057 44.123 42.059 0.013 0.000 1.296 110 L HN 0.811 nan 8.230 nan 0.000 0.405 111 G N 2.624 111.394 108.800 -0.050 0.000 2.623 111 G HA2 0.911 4.871 3.960 0.000 0.000 0.290 111 G HA3 0.911 4.871 3.960 0.000 0.000 0.290 111 G C -2.174 172.575 174.900 -0.251 0.000 1.437 111 G CA -0.119 44.906 45.100 -0.126 0.000 0.798 111 G HN 1.062 nan 8.290 nan 0.000 0.488 112 A N -1.042 121.547 122.820 -0.383 0.000 2.594 112 A HA 0.996 5.317 4.320 0.000 0.000 0.295 112 A C -0.611 176.830 177.584 -0.239 0.000 1.071 112 A CA -0.060 51.575 52.037 -0.669 0.000 0.685 112 A CB 1.603 19.501 19.000 -1.836 0.000 1.285 112 A HN 2.337 nan 8.150 nan 0.000 0.405 113 V N -1.827 117.946 119.914 -0.235 0.000 3.226 113 V HA 0.827 4.947 4.120 0.000 0.000 0.304 113 V C -0.753 175.307 176.094 -0.057 0.000 1.336 113 V CA -0.933 61.373 62.300 0.010 0.000 1.066 113 V CB 1.283 33.110 31.823 0.006 0.000 1.087 113 V HN 0.961 nan 8.190 nan 0.000 0.451 114 V N 2.248 122.218 119.914 0.092 0.000 2.432 114 V HA 0.328 4.448 4.120 0.000 0.000 0.271 114 V C -0.096 176.002 176.094 0.007 0.000 1.046 114 V CA 0.227 62.553 62.300 0.043 0.000 0.945 114 V CB 0.878 32.767 31.823 0.110 0.000 0.992 114 V HN 1.013 nan 8.190 nan 0.000 0.471 115 D N 5.059 125.449 120.400 -0.017 0.000 2.316 115 D HA 0.183 4.823 4.640 0.000 0.000 0.245 115 D C 1.144 177.445 176.300 0.002 0.000 1.171 115 D CA -0.299 53.695 54.000 -0.009 0.000 0.856 115 D CB 0.981 41.774 40.800 -0.013 0.000 1.090 115 D HN 0.430 nan 8.370 nan 0.000 0.476 116 R N 2.210 122.712 120.500 0.004 0.000 2.189 116 R HA -0.070 4.270 4.340 0.000 0.000 0.218 116 R C 1.895 178.198 176.300 0.006 0.000 1.074 116 R CA 0.402 56.507 56.100 0.007 0.000 0.991 116 R CB 0.005 30.308 30.300 0.005 0.000 0.883 116 R HN 0.351 nan 8.270 nan 0.000 0.457 117 S N 0.818 116.520 115.700 0.004 0.000 2.371 117 S HA -0.090 4.380 4.470 0.000 0.000 0.224 117 S C 1.897 176.501 174.600 0.008 0.000 1.029 117 S CA 1.542 59.744 58.200 0.005 0.000 0.978 117 S CB 0.040 63.241 63.200 0.003 0.000 0.833 117 S HN 0.403 nan 8.310 nan 0.000 0.466 118 S N 0.502 116.207 115.700 0.009 0.000 2.548 118 S HA 0.293 4.763 4.470 0.000 0.000 0.215 118 S C 0.488 175.096 174.600 0.014 0.000 0.976 118 S CA -0.195 58.013 58.200 0.013 0.000 0.908 118 S CB -0.377 62.832 63.200 0.016 0.000 0.781 118 S HN 0.610 nan 8.310 nan 0.000 0.519 119 R N 1.024 121.531 120.500 0.012 0.000 3.336 119 R HA -0.104 4.236 4.340 0.000 0.000 0.260 119 R C -0.835 175.475 176.300 0.016 0.000 1.032 119 R CA 0.448 56.557 56.100 0.016 0.000 0.693 119 R CB -1.490 28.821 30.300 0.018 0.000 1.134 119 R HN 0.347 nan 8.270 nan 0.000 0.433 120 R N -0.568 119.937 120.500 0.008 0.000 2.739 120 R HA 0.404 4.744 4.340 0.000 0.000 0.271 120 R C -0.501 175.776 176.300 -0.038 0.000 1.010 120 R CA -1.095 55.005 56.100 -0.000 0.000 0.897 120 R CB 1.474 31.780 30.300 0.010 0.000 1.236 120 R HN -0.028 nan 8.270 nan 0.000 0.466 121 V N 2.105 121.971 119.914 -0.081 0.000 2.470 121 V HA 0.198 4.318 4.120 0.000 0.000 0.276 121 V C 0.028 176.022 176.094 -0.166 0.000 1.040 121 V CA -0.238 61.909 62.300 -0.255 0.000 1.008 121 V CB 1.321 32.893 31.823 -0.419 0.000 0.990 121 V HN 0.338 nan 8.190 nan 0.000 0.477 122 V N 6.531 126.324 119.914 -0.201 0.000 2.448 122 V HA 0.482 4.602 4.120 0.000 0.000 0.295 122 V C -0.425 175.597 176.094 -0.119 0.000 1.025 122 V CA -0.599 61.665 62.300 -0.060 0.000 0.859 122 V CB 1.657 33.464 31.823 -0.027 0.000 0.988 122 V HN 0.625 nan 8.190 nan 0.000 0.431 123 F N 4.645 124.594 119.950 -0.000 0.000 2.397 123 F HA 0.680 5.207 4.527 0.000 0.000 0.331 123 F C 0.257 176.122 175.800 0.108 0.000 1.090 123 F CA -0.379 57.664 58.000 0.073 0.000 1.065 123 F CB 1.662 40.801 39.000 0.232 0.000 1.184 123 F HN 0.354 nan 8.300 nan 0.000 0.499 124 M N 3.354 123.107 119.600 0.256 0.000 2.326 124 M HA 0.787 5.267 4.480 0.000 0.000 0.292 124 M C -1.905 174.607 176.300 0.354 0.000 1.081 124 M CA -0.390 55.052 55.300 0.236 0.000 0.919 124 M CB 1.777 34.466 32.600 0.148 0.000 1.634 124 M HN 0.651 nan 8.290 nan 0.000 0.451 125 A N 2.858 125.864 122.820 0.309 0.000 2.435 125 A HA 0.914 5.234 4.320 0.000 0.000 0.304 125 A C -1.263 176.454 177.584 0.222 0.000 1.064 125 A CA -0.584 51.666 52.037 0.355 0.000 0.727 125 A CB 2.169 21.399 19.000 0.384 0.000 1.284 125 A HN 0.799 nan 8.150 nan 0.000 0.415 126 S N -0.977 114.862 115.700 0.232 0.000 2.550 126 S HA 0.530 5.000 4.470 0.000 0.000 0.270 126 S C 0.759 175.430 174.600 0.119 0.000 1.145 126 S CA 0.327 58.591 58.200 0.107 0.000 0.852 126 S CB 1.266 64.464 63.200 -0.004 0.000 1.119 126 S HN 1.462 nan 8.310 nan 0.000 0.465 127 T N 0.005 114.595 114.554 0.062 0.000 3.088 127 T HA 0.160 4.510 4.350 0.000 0.000 0.259 127 T C 0.352 175.078 174.700 0.043 0.000 1.122 127 T CA 0.435 62.563 62.100 0.047 0.000 1.095 127 T CB -0.187 68.696 68.868 0.024 0.000 0.930 127 T HN 0.479 nan 8.240 nan 0.000 0.508 128 E N 2.497 122.713 120.200 0.026 0.000 2.594 128 E HA 0.296 4.646 4.350 0.000 0.000 0.300 128 E C 0.872 177.513 176.600 0.069 0.000 1.568 128 E CA -0.280 56.130 56.400 0.015 0.000 1.811 128 E CB -0.479 29.193 29.700 -0.046 0.000 1.458 128 E HN 0.646 nan 8.360 nan 0.000 0.470 129 G N -0.749 108.115 108.800 0.108 0.000 2.569 129 G HA2 0.338 4.298 3.960 0.000 0.000 0.249 129 G HA3 0.338 4.298 3.960 0.000 0.000 0.249 129 G C 1.012 175.977 174.900 0.108 0.000 1.216 129 G CA 0.032 45.222 45.100 0.150 0.000 0.845 129 G HN 0.364 nan 8.290 nan 0.000 0.568 130 G N -1.510 107.365 108.800 0.126 0.000 2.162 130 G HA2 -0.159 3.801 3.960 0.000 0.000 0.260 130 G HA3 -0.159 3.801 3.960 0.000 0.000 0.260 130 G C 0.227 175.174 174.900 0.078 0.000 0.976 130 G CA 0.547 45.703 45.100 0.093 0.000 0.655 130 G HN 1.225 nan 8.290 nan 0.000 0.533 131 V N -0.127 119.833 119.914 0.076 0.000 3.019 131 V HA 0.592 4.712 4.120 0.000 0.000 0.317 131 V C 0.575 176.693 176.094 0.041 0.000 1.094 131 V CA -0.814 61.508 62.300 0.036 0.000 1.000 131 V CB 1.975 33.799 31.823 0.001 0.000 1.060 131 V HN 0.391 nan 8.190 nan 0.000 0.443 132 E N 0.795 121.004 120.200 0.014 0.000 2.344 132 E HA 0.079 4.429 4.350 0.000 0.000 0.270 132 E C 0.686 177.250 176.600 -0.061 0.000 1.021 132 E CA -0.282 56.129 56.400 0.018 0.000 0.887 132 E CB 0.955 30.660 29.700 0.008 0.000 0.997 132 E HN 0.568 nan 8.360 nan 0.000 0.429 133 I N 4.795 125.290 120.570 -0.125 0.000 2.361 133 I HA -0.235 3.935 4.170 0.000 0.000 0.251 133 I C 1.589 177.576 176.117 -0.217 0.000 1.133 133 I CA 1.585 62.679 61.300 -0.343 0.000 1.413 133 I CB -0.155 37.386 38.000 -0.765 0.000 1.073 133 I HN 0.717 nan 8.210 nan 0.000 0.424 134 E N 0.035 120.163 120.200 -0.120 0.000 2.077 134 E HA -0.289 4.062 4.350 0.000 0.000 0.193 134 E C 2.190 178.742 176.600 -0.080 0.000 0.989 134 E CA 1.409 57.758 56.400 -0.086 0.000 0.800 134 E CB -0.209 29.465 29.700 -0.043 0.000 0.746 134 E HN 0.421 nan 8.360 nan 0.000 0.452 135 K N 0.753 121.109 120.400 -0.073 0.000 1.991 135 K HA -0.188 4.132 4.320 0.000 0.000 0.212 135 K C 2.068 178.625 176.600 -0.072 0.000 1.049 135 K CA 1.630 57.879 56.287 -0.063 0.000 0.932 135 K CB -0.169 32.297 32.500 -0.058 0.000 0.717 135 K HN -0.005 nan 8.250 nan 0.000 0.441 136 V N 1.471 121.326 119.914 -0.098 0.000 2.380 136 V HA -0.292 3.828 4.120 0.000 0.000 0.251 136 V C 2.505 178.529 176.094 -0.117 0.000 1.063 136 V CA 2.033 64.265 62.300 -0.113 0.000 1.055 136 V CB -0.869 30.861 31.823 -0.156 0.000 0.657 136 V HN 0.535 nan 8.190 nan 0.000 0.455 137 A N -0.789 121.957 122.820 -0.124 0.000 1.877 137 A HA -0.192 4.128 4.320 0.000 0.000 0.216 137 A C 2.265 179.811 177.584 -0.062 0.000 1.186 137 A CA 1.607 53.582 52.037 -0.105 0.000 0.620 137 A CB -0.410 18.527 19.000 -0.105 0.000 0.822 137 A HN 0.509 nan 8.150 nan 0.000 0.443 138 E N 0.043 120.212 120.200 -0.052 0.000 2.012 138 E HA -0.207 4.143 4.350 0.000 0.000 0.197 138 E C 2.045 178.635 176.600 -0.016 0.000 1.007 138 E CA 1.780 58.161 56.400 -0.031 0.000 0.816 138 E CB -0.338 29.343 29.700 -0.030 0.000 0.762 138 E HN 0.789 nan 8.360 nan 0.000 0.451 139 E N -0.273 119.917 120.200 -0.017 0.000 2.051 139 E HA -0.066 4.284 4.350 0.000 0.000 0.189 139 E C 0.948 177.573 176.600 0.042 0.000 0.979 139 E CA 1.290 57.693 56.400 0.005 0.000 0.803 139 E CB 0.082 29.780 29.700 -0.003 0.000 0.761 139 E HN 0.164 nan 8.360 nan 0.000 0.451 140 T N -1.211 113.351 114.554 0.014 0.000 3.444 140 T HA 0.265 4.615 4.350 0.000 0.000 0.265 140 T C -2.531 172.120 174.700 -0.082 0.000 1.537 140 T CA -1.741 60.375 62.100 0.028 0.000 1.530 140 T CB 0.991 69.807 68.868 -0.087 0.000 0.958 140 T HN -0.208 nan 8.240 nan 0.000 0.684 141 P HA -0.252 nan 4.420 nan 0.000 0.215 141 P C 1.807 179.068 177.300 -0.065 0.000 1.163 141 P CA 1.501 64.592 63.100 -0.016 0.000 0.894 141 P CB -0.168 31.557 31.700 0.041 0.000 0.791 142 H N -0.712 118.322 119.070 -0.060 0.000 2.539 142 H HA -0.083 4.473 4.556 0.000 0.000 0.292 142 H C 1.366 176.649 175.328 -0.074 0.000 1.069 142 H CA 0.972 56.997 56.048 -0.037 0.000 1.244 142 H CB -1.389 28.376 29.762 0.004 0.000 1.365 142 H HN 0.233 nan 8.280 nan 0.000 0.575 143 L N 0.532 121.385 121.223 -0.617 0.000 2.607 143 L HA 0.266 4.606 4.340 0.000 0.000 0.228 143 L C 0.699 177.250 176.870 -0.532 0.000 1.123 143 L CA -0.042 54.503 54.840 -0.492 0.000 0.890 143 L CB 0.372 42.158 42.059 -0.455 0.000 1.103 143 L HN 0.078 nan 8.230 nan 0.000 0.468 144 I N 0.110 120.344 120.570 -0.560 0.000 2.331 144 I HA 0.237 4.407 4.170 0.000 0.000 0.292 144 I C -0.345 175.330 176.117 -0.737 0.000 0.998 144 I CA -0.383 60.623 61.300 -0.490 0.000 1.267 144 I CB 0.979 38.817 38.000 -0.270 0.000 1.386 144 I HN 0.053 nan 8.210 nan 0.000 0.476 145 H N 5.755 124.831 119.070 0.009 0.000 2.569 145 H HA 0.601 5.157 4.556 0.000 0.000 0.357 145 H C -0.846 174.516 175.328 0.057 0.000 1.153 145 H CA -0.814 55.248 56.048 0.023 0.000 1.193 145 H CB 2.264 32.031 29.762 0.007 0.000 1.602 145 H HN 0.453 nan 8.280 nan 0.000 0.523 146 K N 1.042 121.529 120.400 0.145 0.000 2.477 146 K HA 0.597 4.917 4.320 0.000 0.000 0.255 146 K C -1.048 175.621 176.600 0.116 0.000 0.952 146 K CA -0.992 55.371 56.287 0.126 0.000 0.826 146 K CB 3.236 35.783 32.500 0.078 0.000 1.331 146 K HN 0.371 nan 8.250 nan 0.000 0.437 147 V N -2.065 117.929 119.914 0.133 0.000 2.971 147 V HA 0.865 4.985 4.120 0.000 0.000 0.309 147 V C -1.118 175.059 176.094 0.139 0.000 1.130 147 V CA -1.118 61.242 62.300 0.100 0.000 0.964 147 V CB 1.668 33.496 31.823 0.008 0.000 1.029 147 V HN 0.861 nan 8.190 nan 0.000 0.427 148 A N 4.393 127.273 122.820 0.101 0.000 2.288 148 A HA 0.811 5.132 4.320 0.000 0.000 0.320 148 A C -0.254 177.383 177.584 0.089 0.000 1.217 148 A CA -0.735 51.355 52.037 0.088 0.000 0.840 148 A CB 0.667 19.703 19.000 0.060 0.000 1.179 148 A HN 1.005 nan 8.150 nan 0.000 0.504 149 L N 2.204 123.478 121.223 0.085 0.000 2.455 149 L HA 0.097 4.437 4.340 0.000 0.000 0.272 149 L C 0.189 177.085 176.870 0.043 0.000 1.174 149 L CA -0.226 54.648 54.840 0.057 0.000 0.869 149 L CB 0.474 42.544 42.059 0.018 0.000 1.130 149 L HN 0.693 nan 8.230 nan 0.000 0.474 150 D N 5.302 125.731 120.400 0.048 0.000 2.295 150 D HA 0.172 4.812 4.640 0.000 0.000 0.248 150 D C -1.723 174.601 176.300 0.040 0.000 1.154 150 D CA -2.060 51.972 54.000 0.053 0.000 0.857 150 D CB 1.903 42.748 40.800 0.074 0.000 1.117 150 D HN 0.187 nan 8.370 nan 0.000 0.468 151 P HA -0.118 nan 4.420 nan 0.000 0.218 151 P C 1.467 178.786 177.300 0.033 0.000 1.148 151 P CA 0.377 63.496 63.100 0.033 0.000 0.822 151 P CB 0.237 31.957 31.700 0.033 0.000 0.784 152 L N -0.385 120.860 121.223 0.036 0.000 2.217 152 L HA -0.040 4.301 4.340 0.000 0.000 0.211 152 L C 1.805 178.697 176.870 0.037 0.000 1.107 152 L CA 2.410 57.271 54.840 0.035 0.000 0.783 152 L CB -1.261 40.820 42.059 0.037 0.000 0.919 152 L HN 0.068 nan 8.230 nan 0.000 0.442 153 T N -4.234 110.346 114.554 0.042 0.000 2.955 153 T HA 0.560 4.910 4.350 0.000 0.000 0.251 153 T C 0.969 175.688 174.700 0.032 0.000 1.002 153 T CA 0.236 62.363 62.100 0.045 0.000 0.970 153 T CB -0.088 68.822 68.868 0.069 0.000 1.091 153 T HN 0.718 nan 8.240 nan 0.000 0.495 154 G N 2.676 111.489 108.800 0.022 0.000 2.795 154 G HA2 0.014 3.974 3.960 0.000 0.000 0.664 154 G HA3 0.014 3.974 3.960 0.000 0.000 0.664 154 G C -2.973 171.917 174.900 -0.017 0.000 1.381 154 G CA -0.621 44.478 45.100 -0.002 0.000 0.853 154 G HN 0.469 nan 8.290 nan 0.000 0.545 155 P HA 0.376 nan 4.420 nan 0.000 0.268 155 P C -0.419 176.870 177.300 -0.019 0.000 1.205 155 P CA 0.140 63.182 63.100 -0.095 0.000 0.771 155 P CB 0.772 32.243 31.700 -0.382 0.000 0.858 156 M N 4.197 123.802 119.600 0.009 0.000 2.456 156 M HA 0.312 4.792 4.480 0.000 0.000 0.324 156 M C -1.743 174.529 176.300 -0.047 0.000 1.124 156 M CA -2.978 52.307 55.300 -0.025 0.000 0.959 156 M CB 1.254 33.836 32.600 -0.030 0.000 1.692 156 M HN 0.078 nan 8.290 nan 0.000 0.444 157 P HA -0.190 nan 4.420 nan 0.000 0.217 157 P C 1.292 178.568 177.300 -0.040 0.000 1.148 157 P CA 1.645 64.762 63.100 0.029 0.000 0.828 157 P CB -0.285 31.454 31.700 0.065 0.000 0.783 158 Y N -0.187 120.111 120.300 -0.002 0.000 2.274 158 Y HA -0.152 4.399 4.550 0.000 0.000 0.290 158 Y C 1.965 177.804 175.900 -0.102 0.000 1.145 158 Y CA 1.001 59.089 58.100 -0.020 0.000 1.203 158 Y CB -1.724 36.740 38.460 0.006 0.000 0.984 158 Y HN 0.017 nan 8.280 nan 0.000 0.533 159 Q N 0.730 119.979 119.800 -0.918 0.000 2.119 159 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 159 Q C 2.593 178.039 176.000 -0.922 0.000 0.972 159 Q CA 1.263 56.556 55.803 -0.850 0.000 0.847 159 Q CB -0.491 27.737 28.738 -0.850 0.000 0.903 159 Q HN 0.714 nan 8.270 nan 0.000 0.433 160 G N 1.114 109.285 108.800 -1.048 0.000 2.418 160 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 160 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 160 G C 1.422 176.161 174.900 -0.269 0.000 1.158 160 G CA 0.381 44.993 45.100 -0.813 0.000 0.771 160 G HN 0.167 nan 8.290 nan 0.000 0.545 161 R N 0.212 120.577 120.500 -0.225 0.000 2.075 161 R HA -0.012 4.328 4.340 0.000 0.000 0.232 161 R C 2.436 178.621 176.300 -0.191 0.000 1.126 161 R CA 1.212 57.148 56.100 -0.272 0.000 0.963 161 R CB -0.365 29.901 30.300 -0.058 0.000 0.858 161 R HN 0.563 nan 8.270 nan 0.000 0.435 162 E N 1.331 121.507 120.200 -0.039 0.000 2.033 162 E HA -0.228 4.123 4.350 0.000 0.000 0.199 162 E C 1.989 178.534 176.600 -0.091 0.000 1.011 162 E CA 1.363 57.780 56.400 0.030 0.000 0.815 162 E CB -0.098 29.619 29.700 0.029 0.000 0.755 162 E HN 0.252 nan 8.360 nan 0.000 0.451 163 L N 0.382 121.504 121.223 -0.168 0.000 2.046 163 L HA -0.187 4.153 4.340 0.000 0.000 0.208 163 L C 2.768 179.343 176.870 -0.492 0.000 1.077 163 L CA 1.097 55.828 54.840 -0.182 0.000 0.747 163 L CB -0.607 41.479 42.059 0.045 0.000 0.896 163 L HN 0.270 nan 8.230 nan 0.000 0.432 164 A N 0.105 122.506 122.820 -0.698 0.000 1.883 164 A HA -0.221 4.099 4.320 0.000 0.000 0.217 164 A C 2.005 179.252 177.584 -0.561 0.000 1.186 164 A CA 1.722 53.185 52.037 -0.955 0.000 0.624 164 A CB -0.801 17.743 19.000 -0.760 0.000 0.822 164 A HN 0.306 nan 8.150 nan 0.000 0.444 165 F N 0.092 119.882 119.950 -0.267 0.000 2.234 165 F HA -0.023 4.504 4.527 0.000 0.000 0.299 165 F C 2.204 177.860 175.800 -0.240 0.000 1.087 165 F CA 1.358 59.237 58.000 -0.203 0.000 1.340 165 F CB -0.325 38.589 39.000 -0.143 0.000 1.031 165 F HN 0.141 nan 8.300 nan 0.000 0.500 166 K N 0.100 120.414 120.400 -0.143 0.000 2.283 166 K HA -0.036 4.284 4.320 0.000 0.000 0.202 166 K C 1.622 178.041 176.600 -0.302 0.000 1.048 166 K CA 0.748 56.811 56.287 -0.373 0.000 0.948 166 K CB -0.215 31.811 32.500 -0.790 0.000 0.742 166 K HN 0.311 nan 8.250 nan 0.000 0.458 167 L N -0.237 120.847 121.223 -0.231 0.000 2.592 167 L HA 0.119 4.460 4.340 0.000 0.000 0.227 167 L C 0.932 177.736 176.870 -0.110 0.000 1.127 167 L CA 0.164 54.911 54.840 -0.154 0.000 0.884 167 L CB -0.065 41.838 42.059 -0.261 0.000 1.065 167 L HN 0.331 nan 8.230 nan 0.000 0.457 168 G N 1.085 109.834 108.800 -0.086 0.000 2.198 168 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 168 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 168 G C 0.203 175.087 174.900 -0.027 0.000 1.025 168 G CA -0.034 45.051 45.100 -0.025 0.000 0.769 168 G HN 0.251 nan 8.290 nan 0.000 0.507 169 L N 0.067 121.238 121.223 -0.087 0.000 2.436 169 L HA 0.654 4.994 4.340 0.000 0.000 0.265 169 L C 0.859 177.719 176.870 -0.018 0.000 1.168 169 L CA -0.209 54.574 54.840 -0.095 0.000 0.815 169 L CB 0.821 42.755 42.059 -0.209 0.000 1.109 169 L HN 0.613 nan 8.230 nan 0.000 0.462 170 E N 0.543 120.744 120.200 0.001 0.000 2.449 170 E HA 0.617 4.967 4.350 0.000 0.000 0.278 170 E C -0.056 176.564 176.600 0.032 0.000 0.992 170 E CA -0.458 55.977 56.400 0.059 0.000 0.807 170 E CB 1.722 31.468 29.700 0.075 0.000 1.350 170 E HN 0.675 nan 8.360 nan 0.000 0.462 171 G N 2.155 110.988 108.800 0.054 0.000 2.547 171 G HA2 -0.456 3.504 3.960 0.000 0.000 0.271 171 G HA3 -0.456 3.504 3.960 0.000 0.000 0.271 171 G C 0.658 175.569 174.900 0.018 0.000 1.209 171 G CA 0.804 45.925 45.100 0.035 0.000 0.959 171 G HN 0.883 nan 8.290 nan 0.000 0.563 172 K N 0.514 120.923 120.400 0.014 0.000 2.362 172 K HA 0.218 4.538 4.320 0.000 0.000 0.200 172 K C 2.503 179.107 176.600 0.006 0.000 1.046 172 K CA 1.698 57.991 56.287 0.010 0.000 0.952 172 K CB -0.156 32.351 32.500 0.012 0.000 0.753 172 K HN 0.459 nan 8.250 nan 0.000 0.466 173 L N 1.157 122.382 121.223 0.003 0.000 2.131 173 L HA -0.137 4.203 4.340 0.000 0.000 0.210 173 L C 2.335 179.202 176.870 -0.004 0.000 1.092 173 L CA 0.523 55.368 54.840 0.008 0.000 0.759 173 L CB -0.310 41.749 42.059 -0.000 0.000 0.903 173 L HN 0.038 nan 8.230 nan 0.000 0.435 174 V N -0.588 119.286 119.914 -0.067 0.000 2.307 174 V HA -0.299 3.821 4.120 0.000 0.000 0.245 174 V C 2.434 178.487 176.094 -0.069 0.000 1.045 174 V CA 1.635 63.834 62.300 -0.168 0.000 1.024 174 V CB -0.397 31.244 31.823 -0.303 0.000 0.651 174 V HN 0.423 nan 8.190 nan 0.000 0.449 175 Q N -0.386 119.395 119.800 -0.031 0.000 2.079 175 Q HA -0.196 4.145 4.340 0.000 0.000 0.200 175 Q C 2.291 178.296 176.000 0.010 0.000 0.974 175 Q CA 1.627 57.426 55.803 -0.007 0.000 0.840 175 Q CB -0.320 28.419 28.738 0.002 0.000 0.898 175 Q HN 0.652 nan 8.270 nan 0.000 0.430 176 Q N -0.878 118.934 119.800 0.020 0.000 2.084 176 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 176 Q C 1.812 177.826 176.000 0.024 0.000 0.978 176 Q CA 1.332 57.145 55.803 0.017 0.000 0.844 176 Q CB -0.214 28.540 28.738 0.026 0.000 0.898 176 Q HN 0.365 nan 8.270 nan 0.000 0.426 177 F N 1.057 120.957 119.950 -0.083 0.000 2.134 177 F HA -0.204 4.323 4.527 0.000 0.000 0.299 177 F C 2.217 177.977 175.800 -0.067 0.000 1.097 177 F CA 1.568 59.517 58.000 -0.085 0.000 1.264 177 F CB -0.223 38.703 39.000 -0.122 0.000 1.001 177 F HN -0.051 nan 8.300 nan 0.000 0.479 178 T N 0.607 115.219 114.554 0.097 0.000 2.720 178 T HA -0.233 4.117 4.350 0.000 0.000 0.268 178 T C 2.088 176.781 174.700 -0.012 0.000 1.037 178 T CA 1.588 63.712 62.100 0.041 0.000 1.144 178 T CB -0.325 68.553 68.868 0.016 0.000 0.864 178 T HN 0.197 nan 8.240 nan 0.000 0.444 179 K N 0.684 121.057 120.400 -0.045 0.000 2.032 179 K HA -0.063 4.257 4.320 0.000 0.000 0.209 179 K C 2.293 178.811 176.600 -0.138 0.000 1.048 179 K CA 1.323 57.570 56.287 -0.067 0.000 0.927 179 K CB -0.374 32.097 32.500 -0.048 0.000 0.712 179 K HN 0.334 nan 8.250 nan 0.000 0.441 180 I N 0.548 120.993 120.570 -0.207 0.000 2.226 180 I HA -0.280 3.890 4.170 0.000 0.000 0.245 180 I C 2.319 178.218 176.117 -0.364 0.000 1.100 180 I CA 1.076 62.195 61.300 -0.301 0.000 1.374 180 I CB -0.326 37.451 38.000 -0.372 0.000 1.057 180 I HN 0.158 nan 8.210 nan 0.000 0.413 181 F N 1.425 121.020 119.950 -0.591 0.000 2.069 181 F HA -0.293 4.234 4.527 0.000 0.000 0.298 181 F C 2.499 177.981 175.800 -0.529 0.000 1.113 181 F CA 1.787 59.403 58.000 -0.640 0.000 1.214 181 F CB -0.257 38.384 39.000 -0.599 0.000 0.978 181 F HN -0.080 nan 8.300 nan 0.000 0.474 182 M N 0.695 120.024 119.600 -0.451 0.000 2.149 182 M HA -0.106 4.374 4.480 0.000 0.000 0.261 182 M C 2.510 178.575 176.300 -0.392 0.000 1.064 182 M CA 1.538 56.563 55.300 -0.457 0.000 1.102 182 M CB -2.331 30.180 32.600 -0.149 0.000 1.369 182 M HN 0.380 nan 8.290 nan 0.000 0.408 183 G N -0.127 108.503 108.800 -0.285 0.000 2.394 183 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 183 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 183 G C 1.697 176.434 174.900 -0.273 0.000 1.176 183 G CA 0.197 45.186 45.100 -0.184 0.000 0.786 183 G HN 0.384 nan 8.290 nan 0.000 0.533 184 L N 0.770 121.809 121.223 -0.306 0.000 2.079 184 L HA -0.092 4.248 4.340 0.000 0.000 0.210 184 L C 3.387 180.223 176.870 -0.057 0.000 1.081 184 L CA 1.072 55.806 54.840 -0.176 0.000 0.752 184 L CB -0.356 41.656 42.059 -0.078 0.000 0.896 184 L HN 0.321 nan 8.230 nan 0.000 0.433 185 A N -0.681 121.891 122.820 -0.414 0.000 1.930 185 A HA -0.165 4.155 4.320 0.000 0.000 0.217 185 A C 2.344 179.836 177.584 -0.154 0.000 1.175 185 A CA 2.119 53.943 52.037 -0.355 0.000 0.627 185 A CB -0.738 17.632 19.000 -1.050 0.000 0.815 185 A HN 0.369 nan 8.150 nan 0.000 0.443 186 T N 0.392 114.811 114.554 -0.225 0.000 2.737 186 T HA -0.066 4.284 4.350 0.000 0.000 0.265 186 T C 1.793 176.406 174.700 -0.146 0.000 1.038 186 T CA 1.473 63.496 62.100 -0.128 0.000 1.144 186 T CB -0.393 68.431 68.868 -0.074 0.000 0.866 186 T HN 0.430 nan 8.240 nan 0.000 0.434 187 I N 0.272 120.642 120.570 -0.335 0.000 2.226 187 I HA -0.148 4.022 4.170 0.000 0.000 0.245 187 I C 2.122 178.143 176.117 -0.159 0.000 1.100 187 I CA 1.273 62.292 61.300 -0.468 0.000 1.374 187 I CB -0.415 37.228 38.000 -0.595 0.000 1.057 187 I HN 0.132 nan 8.210 nan 0.000 0.413 188 F N 1.534 121.392 119.950 -0.154 0.000 2.091 188 F HA -0.249 4.278 4.527 0.000 0.000 0.299 188 F C 2.209 177.960 175.800 -0.081 0.000 1.103 188 F CA 1.813 59.759 58.000 -0.091 0.000 1.228 188 F CB -0.199 38.788 39.000 -0.021 0.000 0.984 188 F HN -0.104 nan 8.300 nan 0.000 0.477 189 L N -0.637 120.709 121.223 0.206 0.000 2.068 189 L HA -0.126 4.214 4.340 0.000 0.000 0.204 189 L C 2.296 179.178 176.870 0.020 0.000 1.076 189 L CA 1.350 56.264 54.840 0.123 0.000 0.753 189 L CB -0.780 41.330 42.059 0.085 0.000 0.910 189 L HN 0.083 nan 8.230 nan 0.000 0.439 190 E N 0.056 120.255 120.200 -0.002 0.000 2.152 190 E HA -0.108 4.242 4.350 0.000 0.000 0.192 190 E C 1.536 178.110 176.600 -0.043 0.000 0.983 190 E CA 0.585 56.984 56.400 -0.002 0.000 0.818 190 E CB 0.161 29.895 29.700 0.058 0.000 0.758 190 E HN 0.284 nan 8.360 nan 0.000 0.467 191 R N 0.942 121.386 120.500 -0.093 0.000 2.388 191 R HA 0.068 4.409 4.340 0.000 0.000 0.247 191 R C -0.420 175.762 176.300 -0.198 0.000 0.931 191 R CA -0.036 55.985 56.100 -0.131 0.000 1.082 191 R CB -0.324 29.892 30.300 -0.140 0.000 1.135 191 R HN 0.086 nan 8.270 nan 0.000 0.525 192 D N 1.619 121.903 120.400 -0.193 0.000 2.697 192 D HA -0.193 4.447 4.640 0.000 0.000 0.235 192 D C -0.325 175.760 176.300 -0.358 0.000 1.167 192 D CA 0.756 54.622 54.000 -0.223 0.000 0.656 192 D CB -0.727 39.957 40.800 -0.193 0.000 1.025 192 D HN 0.233 nan 8.370 nan 0.000 0.419 193 L N -0.350 120.502 121.223 -0.618 0.000 2.453 193 L HA 0.345 4.685 4.340 0.000 0.000 0.261 193 L C 1.691 177.973 176.870 -0.980 0.000 1.179 193 L CA 0.029 54.370 54.840 -0.832 0.000 0.813 193 L CB 0.951 42.378 42.059 -1.053 0.000 1.110 193 L HN 0.143 nan 8.230 nan 0.000 0.466 194 A N 2.703 125.179 122.820 -0.574 0.000 2.108 194 A HA 0.368 4.688 4.320 0.000 0.000 0.206 194 A C 0.153 177.675 177.584 -0.103 0.000 1.212 194 A CA 0.226 52.111 52.037 -0.253 0.000 0.843 194 A CB 0.487 19.405 19.000 -0.137 0.000 0.902 194 A HN 0.552 nan 8.150 nan 0.000 0.477 195 L N -0.587 120.514 121.223 -0.202 0.000 2.505 195 L HA 0.699 5.039 4.340 0.000 0.000 0.259 195 L C -2.127 174.730 176.870 -0.022 0.000 0.952 195 L CA -0.631 54.207 54.840 -0.004 0.000 0.840 195 L CB 1.943 43.985 42.059 -0.027 0.000 1.358 195 L HN 0.127 nan 8.230 nan 0.000 0.409 196 I N 3.454 124.058 120.570 0.057 0.000 2.582 196 I HA 0.510 4.680 4.170 0.000 0.000 0.292 196 I C -1.153 174.945 176.117 -0.032 0.000 1.066 196 I CA -0.385 60.928 61.300 0.022 0.000 1.053 196 I CB 2.221 40.252 38.000 0.052 0.000 1.241 196 I HN 0.662 nan 8.210 nan 0.000 0.421 197 E N 6.954 127.136 120.200 -0.031 0.000 2.317 197 E HA 0.350 4.700 4.350 0.000 0.000 0.270 197 E C -1.750 174.768 176.600 -0.136 0.000 0.899 197 E CA -0.550 55.775 56.400 -0.125 0.000 0.814 197 E CB 1.464 31.151 29.700 -0.022 0.000 1.296 197 E HN 0.374 nan 8.360 nan 0.000 0.404 198 I N 4.124 124.519 120.570 -0.290 0.000 2.337 198 I HA 0.355 4.525 4.170 0.000 0.000 0.285 198 I C -0.450 175.495 176.117 -0.287 0.000 1.041 198 I CA -0.713 60.469 61.300 -0.197 0.000 1.199 198 I CB 0.361 38.232 38.000 -0.214 0.000 1.370 198 I HN 0.438 nan 8.210 nan 0.000 0.470 199 N N 8.935 127.558 118.700 -0.127 0.000 2.581 199 N HA 0.458 5.199 4.740 0.000 0.000 0.279 199 N C -2.933 172.605 175.510 0.046 0.000 1.124 199 N CA -1.202 51.833 53.050 -0.024 0.000 0.833 199 N CB 2.696 41.248 38.487 0.107 0.000 1.338 199 N HN 0.224 nan 8.380 nan 0.000 0.533 200 P HA 0.292 nan 4.420 nan 0.000 0.290 200 P C -0.954 176.356 177.300 0.016 0.000 1.275 200 P CA -0.784 62.343 63.100 0.045 0.000 0.841 200 P CB 1.802 33.539 31.700 0.062 0.000 1.042 201 L N 4.066 125.296 121.223 0.011 0.000 2.261 201 L HA 0.301 4.641 4.340 0.000 0.000 0.289 201 L C -0.787 176.110 176.870 0.045 0.000 1.059 201 L CA -0.419 54.426 54.840 0.007 0.000 0.816 201 L CB 0.449 42.520 42.059 0.020 0.000 1.191 201 L HN 0.054 nan 8.230 nan 0.000 0.431 202 V N 6.870 126.805 119.914 0.034 0.000 2.481 202 V HA 0.392 4.512 4.120 0.000 0.000 0.286 202 V C 0.398 176.515 176.094 0.038 0.000 1.042 202 V CA -0.485 61.838 62.300 0.038 0.000 0.928 202 V CB 1.685 33.526 31.823 0.031 0.000 0.986 202 V HN 0.612 nan 8.190 nan 0.000 0.462 203 I N 4.833 125.426 120.570 0.038 0.000 2.304 203 I HA 0.255 4.426 4.170 0.000 0.000 0.291 203 I C 0.915 177.046 176.117 0.023 0.000 1.018 203 I CA -0.175 61.144 61.300 0.032 0.000 1.260 203 I CB 1.595 39.611 38.000 0.028 0.000 1.390 203 I HN 0.743 nan 8.210 nan 0.000 0.475 204 T N 2.889 117.455 114.554 0.019 0.000 2.828 204 T HA 0.212 4.562 4.350 0.000 0.000 0.290 204 T C 1.114 175.821 174.700 0.011 0.000 1.019 204 T CA -0.722 61.386 62.100 0.014 0.000 1.031 204 T CB 1.316 70.192 68.868 0.012 0.000 1.001 204 T HN 0.463 nan 8.240 nan 0.000 0.531 205 K N 0.790 121.195 120.400 0.007 0.000 2.147 205 K HA -0.112 4.208 4.320 0.000 0.000 0.205 205 K C 2.023 178.626 176.600 0.005 0.000 1.049 205 K CA 1.282 57.572 56.287 0.005 0.000 0.936 205 K CB -0.237 32.264 32.500 0.001 0.000 0.722 205 K HN 0.605 nan 8.250 nan 0.000 0.446 206 Q N -0.516 119.287 119.800 0.005 0.000 2.482 206 Q HA 0.067 4.408 4.340 0.000 0.000 0.209 206 Q C 0.727 176.732 176.000 0.008 0.000 0.961 206 Q CA 0.702 56.508 55.803 0.006 0.000 0.945 206 Q CB 0.229 28.970 28.738 0.005 0.000 1.012 206 Q HN 0.494 nan 8.270 nan 0.000 0.515 207 G N 0.210 109.016 108.800 0.010 0.000 2.171 207 G HA2 -0.181 3.779 3.960 0.000 0.000 0.238 207 G HA3 -0.181 3.779 3.960 0.000 0.000 0.238 207 G C -0.758 174.150 174.900 0.014 0.000 1.039 207 G CA 0.030 45.136 45.100 0.011 0.000 0.759 207 G HN 0.269 nan 8.290 nan 0.000 0.501 208 D N -0.551 119.858 120.400 0.015 0.000 2.490 208 D HA 0.554 5.194 4.640 0.000 0.000 0.232 208 D C 0.480 176.792 176.300 0.021 0.000 1.053 208 D CA -0.594 53.416 54.000 0.017 0.000 0.914 208 D CB 1.729 42.536 40.800 0.013 0.000 1.431 208 D HN 0.130 nan 8.370 nan 0.000 0.483 209 L N 1.387 122.625 121.223 0.024 0.000 2.371 209 L HA 0.520 4.861 4.340 0.000 0.000 0.272 209 L C 0.089 176.963 176.870 0.007 0.000 1.124 209 L CA -0.300 54.556 54.840 0.027 0.000 0.816 209 L CB 0.981 43.065 42.059 0.042 0.000 1.129 209 L HN 0.229 nan 8.230 nan 0.000 0.448 210 I N 1.414 121.987 120.570 0.005 0.000 2.752 210 I HA 0.264 4.434 4.170 0.000 0.000 0.295 210 I C -1.055 175.059 176.117 -0.005 0.000 1.219 210 I CA -0.463 60.837 61.300 0.001 0.000 1.030 210 I CB 2.051 40.061 38.000 0.017 0.000 1.259 210 I HN 0.575 nan 8.210 nan 0.000 0.423 211 C N 7.115 126.409 119.300 -0.010 0.000 2.322 211 C HA 0.230 4.690 4.460 0.000 0.000 0.343 211 C C 1.372 176.400 174.990 0.062 0.000 1.190 211 C CA -0.443 58.573 59.018 -0.003 0.000 1.704 211 C CB -0.122 27.591 27.740 -0.046 0.000 2.293 211 C HN 0.697 nan 8.230 nan 0.000 0.523 212 L N 1.982 123.235 121.223 0.049 0.000 2.209 212 L HA 0.190 4.530 4.340 0.000 0.000 0.207 212 L C 0.934 177.847 176.870 0.073 0.000 1.094 212 L CA 1.894 56.768 54.840 0.058 0.000 0.790 212 L CB -0.225 41.861 42.059 0.045 0.000 0.932 212 L HN 0.687 nan 8.230 nan 0.000 0.447 213 D N -2.142 118.305 120.400 0.079 0.000 2.531 213 D HA 0.603 5.243 4.640 0.000 0.000 0.244 213 D C -0.950 175.431 176.300 0.134 0.000 1.090 213 D CA -0.119 53.933 54.000 0.087 0.000 0.989 213 D CB 2.444 43.282 40.800 0.064 0.000 1.433 213 D HN -0.013 nan 8.370 nan 0.000 0.492 214 G N 1.028 109.902 108.800 0.123 0.000 2.659 214 G HA2 0.411 4.371 3.960 0.000 0.000 0.291 214 G HA3 0.411 4.371 3.960 0.000 0.000 0.291 214 G C -1.474 173.451 174.900 0.042 0.000 1.379 214 G CA -0.562 44.650 45.100 0.186 0.000 1.254 214 G HN 0.293 nan 8.290 nan 0.000 0.590 215 K N 3.076 123.500 120.400 0.039 0.000 2.450 215 K HA 0.665 4.985 4.320 0.000 0.000 0.257 215 K C -0.848 175.723 176.600 -0.049 0.000 0.953 215 K CA -0.728 55.541 56.287 -0.030 0.000 0.844 215 K CB 1.154 33.645 32.500 -0.014 0.000 1.103 215 K HN 0.369 nan 8.250 nan 0.000 0.429 216 L N 2.919 124.064 121.223 -0.130 0.000 2.365 216 L HA 0.603 4.944 4.340 0.000 0.000 0.273 216 L C 0.125 176.869 176.870 -0.209 0.000 1.000 216 L CA -1.119 53.628 54.840 -0.154 0.000 0.819 216 L CB 2.148 44.088 42.059 -0.197 0.000 1.284 216 L HN 0.809 nan 8.230 nan 0.000 0.418 217 G N 1.490 110.168 108.800 -0.203 0.000 2.544 217 G HA2 0.673 4.633 3.960 0.000 0.000 0.313 217 G HA3 0.673 4.633 3.960 0.000 0.000 0.313 217 G C -0.789 173.961 174.900 -0.250 0.000 1.316 217 G CA -0.311 44.659 45.100 -0.217 0.000 0.944 217 G HN 0.707 nan 8.290 nan 0.000 0.489 218 A N 2.028 124.707 122.820 -0.235 0.000 2.293 218 A HA 0.616 4.936 4.320 0.000 0.000 0.302 218 A C -0.091 177.375 177.584 -0.197 0.000 1.119 218 A CA -0.562 51.332 52.037 -0.238 0.000 0.823 218 A CB 1.018 19.895 19.000 -0.206 0.000 1.097 218 A HN 0.598 nan 8.150 nan 0.000 0.491 219 D N 1.719 121.999 120.400 -0.200 0.000 2.338 219 D HA 0.273 4.913 4.640 0.000 0.000 0.255 219 D C 1.448 177.685 176.300 -0.104 0.000 1.237 219 D CA 0.747 54.666 54.000 -0.136 0.000 0.883 219 D CB 0.965 41.690 40.800 -0.124 0.000 1.087 219 D HN 0.484 nan 8.370 nan 0.000 0.485 220 G N 4.253 113.009 108.800 -0.073 0.000 2.450 220 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 220 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 220 G C 1.374 176.271 174.900 -0.006 0.000 1.130 220 G CA 0.176 45.250 45.100 -0.043 0.000 0.760 220 G HN 0.488 nan 8.290 nan 0.000 0.557 221 N N 0.889 119.596 118.700 0.011 0.000 2.453 221 N HA 0.025 4.766 4.740 0.000 0.000 0.183 221 N C 1.936 177.510 175.510 0.107 0.000 1.041 221 N CA 0.923 54.021 53.050 0.081 0.000 0.900 221 N CB -0.074 38.463 38.487 0.082 0.000 0.961 221 N HN 0.361 nan 8.380 nan 0.000 0.443 222 A N -0.157 122.626 122.820 -0.062 0.000 2.348 222 A HA 0.239 4.559 4.320 0.000 0.000 0.224 222 A C 1.941 179.260 177.584 -0.442 0.000 1.227 222 A CA -0.246 51.609 52.037 -0.303 0.000 0.885 222 A CB -0.164 18.678 19.000 -0.263 0.000 0.933 222 A HN 0.126 nan 8.150 nan 0.000 0.506 223 L N -0.498 120.609 121.223 -0.193 0.000 2.129 223 L HA -0.234 4.106 4.340 0.000 0.000 0.212 223 L C 2.467 179.248 176.870 -0.149 0.000 1.087 223 L CA 1.795 56.545 54.840 -0.150 0.000 0.757 223 L CB -0.843 41.185 42.059 -0.052 0.000 0.896 223 L HN 0.744 nan 8.230 nan 0.000 0.434 224 F N 1.479 121.415 119.950 -0.024 0.000 2.307 224 F HA -0.177 4.350 4.527 0.000 0.000 0.301 224 F C 2.067 177.857 175.800 -0.017 0.000 1.076 224 F CA 0.851 58.839 58.000 -0.019 0.000 1.383 224 F CB -0.709 38.281 39.000 -0.016 0.000 1.055 224 F HN 0.083 nan 8.300 nan 0.000 0.526 225 R N -0.119 119.889 120.500 -0.819 0.000 2.613 225 R HA 0.302 4.642 4.340 0.000 0.000 0.361 225 R C -0.350 175.777 176.300 -0.287 0.000 1.072 225 R CA -0.264 55.562 56.100 -0.456 0.000 1.089 225 R CB -0.074 29.880 30.300 -0.577 0.000 1.343 225 R HN 0.212 nan 8.270 nan 0.000 0.571 226 Q N 1.506 121.164 119.800 -0.237 0.000 3.122 226 Q HA 0.214 4.555 4.340 0.000 0.000 0.282 226 Q C -2.083 173.858 176.000 -0.097 0.000 0.947 226 Q CA -1.947 53.763 55.803 -0.156 0.000 0.812 226 Q CB 1.872 30.504 28.738 -0.176 0.000 1.333 226 Q HN 0.128 nan 8.270 nan 0.000 0.430 227 P HA -0.197 nan 4.420 nan 0.000 0.216 227 P C 0.549 177.829 177.300 -0.035 0.000 1.153 227 P CA 1.228 64.307 63.100 -0.036 0.000 0.858 227 P CB 0.553 32.241 31.700 -0.020 0.000 0.789 228 D N 0.069 120.447 120.400 -0.037 0.000 2.097 228 D HA -0.096 4.544 4.640 0.000 0.000 0.195 228 D C 2.275 178.548 176.300 -0.046 0.000 0.989 228 D CA 0.962 54.943 54.000 -0.033 0.000 0.827 228 D CB -0.612 40.172 40.800 -0.028 0.000 0.966 228 D HN 0.203 nan 8.370 nan 0.000 0.456 229 L N 0.474 121.658 121.223 -0.065 0.000 2.083 229 L HA -0.137 4.203 4.340 0.000 0.000 0.209 229 L C 2.707 179.536 176.870 -0.069 0.000 1.083 229 L CA 0.796 55.586 54.840 -0.084 0.000 0.752 229 L CB -0.294 41.697 42.059 -0.113 0.000 0.899 229 L HN -0.016 nan 8.230 nan 0.000 0.433 230 R N 0.063 120.529 120.500 -0.057 0.000 2.083 230 R HA -0.171 4.169 4.340 0.000 0.000 0.237 230 R C 2.148 178.435 176.300 -0.021 0.000 1.137 230 R CA 1.339 57.417 56.100 -0.037 0.000 0.951 230 R CB 0.003 30.287 30.300 -0.026 0.000 0.851 230 R HN 0.302 nan 8.270 nan 0.000 0.434 231 E N 0.059 120.249 120.200 -0.017 0.000 2.268 231 E HA -0.172 4.178 4.350 0.000 0.000 0.195 231 E C 1.719 178.320 176.600 0.003 0.000 0.995 231 E CA 1.013 57.411 56.400 -0.003 0.000 0.836 231 E CB -0.047 29.653 29.700 0.000 0.000 0.763 231 E HN 0.462 nan 8.360 nan 0.000 0.491 232 M N 0.302 119.893 119.600 -0.016 0.000 2.595 232 M HA -0.007 4.473 4.480 0.000 0.000 0.248 232 M C 1.108 177.411 176.300 0.005 0.000 1.119 232 M CA 0.049 55.341 55.300 -0.014 0.000 1.079 232 M CB 0.059 32.619 32.600 -0.067 0.000 1.472 232 M HN -0.155 nan 8.290 nan 0.000 0.501 233 R N 1.914 122.415 120.500 0.002 0.000 2.585 233 R HA -0.066 4.274 4.340 0.000 0.000 0.275 233 R C -0.727 175.611 176.300 0.065 0.000 1.018 233 R CA 0.603 56.715 56.100 0.021 0.000 1.072 233 R CB 0.341 30.647 30.300 0.011 0.000 0.953 233 R HN -0.086 nan 8.270 nan 0.000 0.419 234 D N 3.311 123.773 120.400 0.102 0.000 2.446 234 D HA 0.089 4.730 4.640 0.000 0.000 0.251 234 D C 0.343 176.676 176.300 0.055 0.000 1.137 234 D CA -0.291 53.767 54.000 0.097 0.000 0.890 234 D CB 1.409 42.289 40.800 0.134 0.000 1.071 234 D HN 0.581 nan 8.370 nan 0.000 0.528 235 Q N 1.349 121.177 119.800 0.047 0.000 2.170 235 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 235 Q C 1.766 177.779 176.000 0.023 0.000 0.976 235 Q CA 1.339 57.165 55.803 0.038 0.000 0.858 235 Q CB -0.055 28.706 28.738 0.038 0.000 0.907 235 Q HN 0.610 nan 8.270 nan 0.000 0.433 236 S N 0.694 116.403 115.700 0.016 0.000 2.440 236 S HA -0.161 4.309 4.470 0.000 0.000 0.238 236 S C 1.738 176.324 174.600 -0.023 0.000 1.010 236 S CA 0.809 59.012 58.200 0.006 0.000 0.972 236 S CB -0.037 63.171 63.200 0.013 0.000 0.774 236 S HN 0.236 nan 8.310 nan 0.000 0.501 237 Q N 0.734 120.486 119.800 -0.079 0.000 2.435 237 Q HA 0.280 4.620 4.340 0.000 0.000 0.207 237 Q C 0.287 176.267 176.000 -0.032 0.000 0.956 237 Q CA 0.785 56.500 55.803 -0.147 0.000 0.917 237 Q CB -0.062 28.366 28.738 -0.517 0.000 0.997 237 Q HN 0.638 nan 8.270 nan 0.000 0.497 238 E N 0.525 120.731 120.200 0.010 0.000 2.281 238 E HA 0.126 4.476 4.350 0.000 0.000 0.262 238 E C -0.793 175.836 176.600 0.049 0.000 0.933 238 E CA -0.720 55.703 56.400 0.039 0.000 0.809 238 E CB 1.039 30.773 29.700 0.056 0.000 1.242 238 E HN -0.040 nan 8.360 nan 0.000 0.418 239 D N 2.633 123.074 120.400 0.069 0.000 2.520 239 D HA -0.036 4.604 4.640 0.000 0.000 0.243 239 D C -1.403 174.952 176.300 0.091 0.000 1.160 239 D CA -1.083 52.972 54.000 0.092 0.000 0.877 239 D CB 0.827 41.714 40.800 0.144 0.000 1.150 239 D HN 0.022 nan 8.370 nan 0.000 0.494 240 P HA -0.125 nan 4.420 nan 0.000 0.225 240 P C 1.045 178.375 177.300 0.050 0.000 1.148 240 P CA 0.737 63.869 63.100 0.053 0.000 0.779 240 P CB 0.303 32.026 31.700 0.037 0.000 0.780 241 R N 0.148 120.677 120.500 0.048 0.000 2.148 241 R HA -0.059 4.281 4.340 0.000 0.000 0.227 241 R C 2.347 178.676 176.300 0.048 0.000 1.103 241 R CA 0.979 57.056 56.100 -0.038 0.000 0.983 241 R CB -0.298 29.874 30.300 -0.214 0.000 0.874 241 R HN 0.348 nan 8.270 nan 0.000 0.451 242 E N 0.568 120.876 120.200 0.180 0.000 2.031 242 E HA -0.179 4.171 4.350 0.000 0.000 0.193 242 E C 2.086 178.770 176.600 0.140 0.000 0.994 242 E CA 1.290 57.820 56.400 0.217 0.000 0.800 242 E CB -0.126 29.687 29.700 0.187 0.000 0.752 242 E HN 0.344 nan 8.360 nan 0.000 0.447 243 A N 1.119 124.000 122.820 0.102 0.000 1.933 243 A HA -0.270 4.051 4.320 0.000 0.000 0.218 243 A C 2.053 179.695 177.584 0.096 0.000 1.175 243 A CA 1.515 53.603 52.037 0.084 0.000 0.628 243 A CB -0.479 18.559 19.000 0.063 0.000 0.814 243 A HN 0.187 nan 8.150 nan 0.000 0.444 244 Q N -0.576 119.280 119.800 0.093 0.000 2.030 244 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 244 Q C 2.495 178.617 176.000 0.203 0.000 0.986 244 Q CA 1.629 57.513 55.803 0.135 0.000 0.843 244 Q CB -0.442 28.340 28.738 0.073 0.000 0.904 244 Q HN 0.684 nan 8.270 nan 0.000 0.420 245 A N 1.158 124.054 122.820 0.127 0.000 1.865 245 A HA -0.225 4.095 4.320 0.000 0.000 0.217 245 A C 2.341 180.048 177.584 0.204 0.000 1.191 245 A CA 1.908 54.040 52.037 0.159 0.000 0.623 245 A CB -1.173 17.916 19.000 0.147 0.000 0.826 245 A HN 0.441 nan 8.150 nan 0.000 0.444 246 A N -0.185 122.729 122.820 0.157 0.000 1.948 246 A HA -0.284 4.036 4.320 0.000 0.000 0.220 246 A C 2.216 179.851 177.584 0.086 0.000 1.177 246 A CA 2.068 54.176 52.037 0.119 0.000 0.636 246 A CB -0.708 18.347 19.000 0.092 0.000 0.815 246 A HN 0.802 nan 8.150 nan 0.000 0.449 247 Q N -2.479 117.364 119.800 0.072 0.000 2.436 247 Q HA -0.141 4.199 4.340 0.000 0.000 0.209 247 Q C 1.066 176.946 176.000 -0.200 0.000 0.965 247 Q CA 1.043 56.812 55.803 -0.055 0.000 0.910 247 Q CB -0.214 28.486 28.738 -0.062 0.000 0.980 247 Q HN 0.797 nan 8.270 nan 0.000 0.491 248 W N 1.219 122.525 121.300 0.010 0.000 3.123 248 W HA 0.299 4.959 4.660 0.000 0.000 0.383 248 W C -0.510 176.015 176.519 0.010 0.000 1.102 248 W CA -0.206 57.143 57.345 0.006 0.000 1.865 248 W CB 0.758 30.217 29.460 -0.002 0.000 1.111 248 W HN 0.206 nan 8.180 nan 0.000 0.621 249 E N 0.449 120.747 120.200 0.163 0.000 2.389 249 E HA -0.218 4.132 4.350 0.000 0.000 0.243 249 E C -0.747 175.935 176.600 0.137 0.000 1.154 249 E CA 0.284 56.755 56.400 0.120 0.000 0.723 249 E CB -1.746 28.006 29.700 0.087 0.000 1.261 249 E HN 0.249 nan 8.360 nan 0.000 0.390 250 L N 0.213 121.529 121.223 0.156 0.000 2.381 250 L HA 0.492 4.832 4.340 0.000 0.000 0.268 250 L C 0.200 177.162 176.870 0.154 0.000 0.997 250 L CA -0.985 53.931 54.840 0.126 0.000 0.818 250 L CB 1.695 43.824 42.059 0.117 0.000 1.310 250 L HN -0.012 nan 8.230 nan 0.000 0.416 251 N N 2.056 120.849 118.700 0.155 0.000 2.501 251 N HA 0.268 5.008 4.740 0.000 0.000 0.245 251 N C -1.606 174.112 175.510 0.348 0.000 0.974 251 N CA -0.242 52.967 53.050 0.265 0.000 0.941 251 N CB 1.735 40.435 38.487 0.355 0.000 1.122 251 N HN 0.450 nan 8.380 nan 0.000 0.507 252 Y N 2.116 122.538 120.300 0.203 0.000 2.393 252 Y HA 0.520 5.070 4.550 0.000 0.000 0.341 252 Y C -1.074 174.957 175.900 0.219 0.000 0.988 252 Y CA -0.654 57.566 58.100 0.200 0.000 1.078 252 Y CB 1.176 39.691 38.460 0.092 0.000 1.203 252 Y HN 0.122 nan 8.280 nan 0.000 0.453 253 V N 5.902 125.531 119.914 -0.475 0.000 2.567 253 V HA 0.633 4.753 4.120 0.000 0.000 0.298 253 V C -0.239 175.451 176.094 -0.674 0.000 1.047 253 V CA -0.848 61.201 62.300 -0.419 0.000 0.880 253 V CB 1.119 32.827 31.823 -0.192 0.000 1.009 253 V HN 1.021 nan 8.190 nan 0.000 0.429 254 A N 5.131 127.606 122.820 -0.574 0.000 2.407 254 A HA 0.816 5.136 4.320 0.000 0.000 0.248 254 A C -0.646 176.865 177.584 -0.123 0.000 1.082 254 A CA 0.146 52.010 52.037 -0.287 0.000 0.785 254 A CB 0.473 19.483 19.000 0.016 0.000 1.020 254 A HN 0.697 nan 8.150 nan 0.000 0.489 255 L N 0.166 121.353 121.223 -0.060 0.000 2.230 255 L HA 0.394 4.734 4.340 0.000 0.000 0.255 255 L C 1.520 178.394 176.870 0.007 0.000 1.039 255 L CA -0.218 54.608 54.840 -0.023 0.000 0.846 255 L CB 1.253 43.303 42.059 -0.016 0.000 1.419 255 L HN 0.886 nan 8.230 nan 0.000 0.435 256 D N -0.354 120.053 120.400 0.012 0.000 2.084 256 D HA -0.050 4.590 4.640 0.000 0.000 0.196 256 D C 0.967 177.283 176.300 0.026 0.000 0.985 256 D CA 0.928 54.941 54.000 0.021 0.000 0.826 256 D CB -0.502 40.309 40.800 0.018 0.000 0.978 256 D HN 0.542 nan 8.370 nan 0.000 0.456 257 G N 1.156 109.970 108.800 0.024 0.000 2.711 257 G HA2 -0.189 3.771 3.960 0.000 0.000 0.367 257 G HA3 -0.189 3.771 3.960 0.000 0.000 0.367 257 G C 0.629 175.550 174.900 0.034 0.000 1.276 257 G CA 0.608 45.725 45.100 0.028 0.000 1.193 257 G HN 0.647 nan 8.290 nan 0.000 0.704 258 N N -2.424 116.296 118.700 0.035 0.000 2.118 258 N HA 0.173 4.913 4.740 0.000 0.000 0.226 258 N C -0.137 175.397 175.510 0.040 0.000 1.305 258 N CA -0.356 52.717 53.050 0.038 0.000 0.890 258 N CB 0.547 39.054 38.487 0.034 0.000 1.118 258 N HN 0.323 nan 8.380 nan 0.000 0.511 259 I N 2.077 122.669 120.570 0.037 0.000 2.330 259 I HA 0.330 4.500 4.170 0.000 0.000 0.286 259 I C 0.526 176.663 176.117 0.033 0.000 1.025 259 I CA -0.876 60.446 61.300 0.036 0.000 1.197 259 I CB 1.306 39.325 38.000 0.033 0.000 1.358 259 I HN 0.063 nan 8.210 nan 0.000 0.467 260 G N 5.409 114.230 108.800 0.035 0.000 2.441 260 G HA2 0.300 4.260 3.960 0.000 0.000 0.243 260 G HA3 0.300 4.260 3.960 0.000 0.000 0.243 260 G C -0.574 174.319 174.900 -0.012 0.000 1.281 260 G CA -0.067 45.048 45.100 0.024 0.000 0.854 260 G HN 0.660 nan 8.290 nan 0.000 0.560 261 C N 2.777 122.056 119.300 -0.034 0.000 2.369 261 C HA 0.649 5.109 4.460 0.000 0.000 0.322 261 C C 0.221 175.131 174.990 -0.134 0.000 1.258 261 C CA -0.693 58.282 59.018 -0.071 0.000 1.487 261 C CB 0.630 28.337 27.740 -0.055 0.000 2.165 261 C HN 0.802 nan 8.230 nan 0.000 0.483 262 M N 4.464 123.964 119.600 -0.166 0.000 2.085 262 M HA 0.733 5.213 4.480 0.000 0.000 0.309 262 M C -1.621 174.582 176.300 -0.161 0.000 0.947 262 M CA -0.006 55.165 55.300 -0.215 0.000 0.918 262 M CB 0.689 33.091 32.600 -0.329 0.000 1.504 262 M HN 0.567 nan 8.290 nan 0.000 0.420 263 V N 3.963 123.773 119.914 -0.173 0.000 3.078 263 V HA 0.550 4.670 4.120 0.000 0.000 0.311 263 V C -0.850 175.174 176.094 -0.117 0.000 1.138 263 V CA -1.026 61.201 62.300 -0.121 0.000 1.007 263 V CB 2.507 34.258 31.823 -0.121 0.000 1.045 263 V HN 0.889 nan 8.190 nan 0.000 0.432 264 N N 1.840 120.509 118.700 -0.052 0.000 2.444 264 N HA 0.677 5.417 4.740 0.000 0.000 0.262 264 N C -0.232 175.264 175.510 -0.023 0.000 0.974 264 N CA 0.199 53.231 53.050 -0.031 0.000 0.933 264 N CB 1.761 40.255 38.487 0.011 0.000 1.137 264 N HN 1.392 nan 8.380 nan 0.000 0.498 265 G N 0.068 108.848 108.800 -0.033 0.000 3.014 265 G HA2 0.276 4.236 3.960 0.000 0.000 0.683 265 G HA3 0.276 4.236 3.960 0.000 0.000 0.683 265 G C 0.283 175.184 174.900 0.002 0.000 1.271 265 G CA -0.309 44.786 45.100 -0.008 0.000 0.843 265 G HN 0.763 nan 8.290 nan 0.000 0.612 266 A N 1.097 123.968 122.820 0.086 0.000 1.872 266 A HA 0.381 4.701 4.320 0.000 0.000 0.214 266 A C 2.727 180.445 177.584 0.224 0.000 1.187 266 A CA 2.463 54.650 52.037 0.250 0.000 0.614 266 A CB -0.788 18.375 19.000 0.272 0.000 0.826 266 A HN 2.238 nan 8.150 nan 0.000 0.442 267 G N -0.300 108.565 108.800 0.109 0.000 2.402 267 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 267 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 267 G C 1.471 176.405 174.900 0.058 0.000 1.162 267 G CA 1.182 46.326 45.100 0.074 0.000 0.777 267 G HN 0.432 nan 8.290 nan 0.000 0.539 268 L N 1.364 122.602 121.223 0.025 0.000 2.093 268 L HA 0.226 4.566 4.340 0.000 0.000 0.208 268 L C 3.029 179.911 176.870 0.019 0.000 1.085 268 L CA 1.849 56.696 54.840 0.011 0.000 0.755 268 L CB -0.750 41.304 42.059 -0.008 0.000 0.904 268 L HN 0.237 nan 8.230 nan 0.000 0.435 269 A N -0.634 122.186 122.820 -0.000 0.000 1.865 269 A HA -0.257 4.063 4.320 0.000 0.000 0.217 269 A C 2.299 179.938 177.584 0.092 0.000 1.191 269 A CA 2.282 54.276 52.037 -0.072 0.000 0.623 269 A CB -0.563 18.193 19.000 -0.406 0.000 0.826 269 A HN 0.499 nan 8.150 nan 0.000 0.444 270 M N -0.721 119.017 119.600 0.230 0.000 2.159 270 M HA -0.092 4.388 4.480 0.000 0.000 0.263 270 M C 2.270 178.632 176.300 0.103 0.000 1.063 270 M CA 1.353 56.775 55.300 0.203 0.000 1.110 270 M CB -0.504 32.191 32.600 0.159 0.000 1.374 270 M HN 0.531 nan 8.290 nan 0.000 0.411 271 G N -0.676 108.170 108.800 0.076 0.000 2.422 271 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 271 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 271 G C 1.465 176.399 174.900 0.056 0.000 1.140 271 G CA 1.276 46.408 45.100 0.054 0.000 0.775 271 G HN 0.345 nan 8.290 nan 0.000 0.545 272 T N 1.250 115.834 114.554 0.050 0.000 2.737 272 T HA -0.061 4.289 4.350 0.000 0.000 0.265 272 T C 2.547 177.276 174.700 0.048 0.000 1.038 272 T CA 1.276 63.401 62.100 0.042 0.000 1.144 272 T CB -0.205 68.674 68.868 0.017 0.000 0.866 272 T HN 0.197 nan 8.240 nan 0.000 0.434 273 M N 1.071 120.704 119.600 0.055 0.000 2.108 273 M HA -0.135 4.345 4.480 0.000 0.000 0.261 273 M C 2.007 178.342 176.300 0.057 0.000 1.066 273 M CA 1.513 56.849 55.300 0.059 0.000 1.107 273 M CB -0.444 32.206 32.600 0.082 0.000 1.356 273 M HN 0.074 nan 8.290 nan 0.000 0.406 274 D N 0.405 120.839 120.400 0.057 0.000 2.117 274 D HA -0.119 4.521 4.640 0.000 0.000 0.197 274 D C 1.819 178.155 176.300 0.060 0.000 0.987 274 D CA 1.146 55.175 54.000 0.048 0.000 0.829 274 D CB -0.295 40.529 40.800 0.040 0.000 0.961 274 D HN 0.366 nan 8.370 nan 0.000 0.460 275 I N 0.047 120.667 120.570 0.084 0.000 2.394 275 I HA -0.196 3.974 4.170 0.000 0.000 0.251 275 I C 1.982 178.220 176.117 0.202 0.000 1.136 275 I CA 0.627 62.016 61.300 0.147 0.000 1.425 275 I CB 0.270 38.355 38.000 0.142 0.000 1.079 275 I HN -0.180 nan 8.210 nan 0.000 0.425 276 V N 0.889 120.876 119.914 0.122 0.000 2.427 276 V HA -0.263 3.858 4.120 0.000 0.000 0.248 276 V C 2.470 178.625 176.094 0.101 0.000 1.051 276 V CA 1.919 64.285 62.300 0.110 0.000 1.048 276 V CB -0.563 31.298 31.823 0.064 0.000 0.666 276 V HN 0.369 nan 8.190 nan 0.000 0.456 277 K N 0.217 120.658 120.400 0.067 0.000 2.097 277 K HA -0.135 4.185 4.320 0.000 0.000 0.205 277 K C 1.841 178.450 176.600 0.015 0.000 1.050 277 K CA 1.414 57.725 56.287 0.039 0.000 0.938 277 K CB -0.626 31.890 32.500 0.026 0.000 0.718 277 K HN 0.300 nan 8.250 nan 0.000 0.442 278 L N 0.665 121.887 121.223 -0.001 0.000 2.131 278 L HA -0.108 4.232 4.340 0.000 0.000 0.210 278 L C 1.079 177.806 176.870 -0.239 0.000 1.092 278 L CA 1.762 56.532 54.840 -0.116 0.000 0.759 278 L CB -0.380 41.590 42.059 -0.148 0.000 0.903 278 L HN 0.350 nan 8.230 nan 0.000 0.435 279 H N -0.699 118.379 119.070 0.013 0.000 2.605 279 H HA 0.320 4.876 4.556 0.000 0.000 0.308 279 H C 1.339 176.675 175.328 0.012 0.000 1.080 279 H CA 0.548 56.603 56.048 0.012 0.000 1.119 279 H CB -0.238 29.532 29.762 0.013 0.000 1.479 279 H HN 0.423 nan 8.280 nan 0.000 0.537 280 G N 0.605 109.437 108.800 0.053 0.000 2.162 280 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 280 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 280 G C 0.777 175.707 174.900 0.049 0.000 0.976 280 G CA 0.200 45.325 45.100 0.043 0.000 0.655 280 G HN 0.700 nan 8.290 nan 0.000 0.533 281 G N -0.969 107.868 108.800 0.062 0.000 2.502 281 G HA2 0.589 4.549 3.960 0.000 0.000 0.305 281 G HA3 0.589 4.549 3.960 0.000 0.000 0.305 281 G C -0.622 174.301 174.900 0.040 0.000 1.190 281 G CA -0.251 44.880 45.100 0.052 0.000 0.933 281 G HN 0.237 nan 8.290 nan 0.000 0.503 282 E N 0.982 121.204 120.200 0.035 0.000 2.267 282 E HA 0.356 4.706 4.350 0.000 0.000 0.248 282 E C -2.349 174.270 176.600 0.031 0.000 0.899 282 E CA -2.205 54.213 56.400 0.030 0.000 0.764 282 E CB 1.971 31.687 29.700 0.027 0.000 1.227 282 E HN 0.197 nan 8.360 nan 0.000 0.421 283 P HA 0.006 nan 4.420 nan 0.000 0.267 283 P C -0.086 177.231 177.300 0.028 0.000 1.205 283 P CA 0.128 63.247 63.100 0.032 0.000 0.765 283 P CB 1.629 33.351 31.700 0.036 0.000 0.828 284 A N 3.789 126.628 122.820 0.031 0.000 2.072 284 A HA 0.034 4.354 4.320 0.000 0.000 0.216 284 A C 0.928 178.526 177.584 0.024 0.000 1.156 284 A CA 0.741 52.800 52.037 0.036 0.000 0.701 284 A CB -0.386 18.646 19.000 0.053 0.000 0.816 284 A HN 0.804 nan 8.150 nan 0.000 0.458 285 N N -2.419 116.286 118.700 0.009 0.000 3.227 285 N HA 0.260 5.000 4.740 0.000 0.000 0.241 285 N C -1.493 174.019 175.510 0.003 0.000 1.480 285 N CA -0.544 52.473 53.050 -0.055 0.000 0.886 285 N CB 0.628 39.094 38.487 -0.034 0.000 1.406 285 N HN 0.100 nan 8.380 nan 0.000 0.514 286 F N 1.043 120.860 119.950 -0.221 0.000 2.482 286 F HA 0.720 5.247 4.527 0.000 0.000 0.331 286 F C -1.476 174.254 175.800 -0.117 0.000 1.115 286 F CA -0.806 57.112 58.000 -0.136 0.000 0.955 286 F CB 1.152 40.070 39.000 -0.137 0.000 1.136 286 F HN 0.468 nan 8.300 nan 0.000 0.452 287 L N 6.746 127.614 121.223 -0.592 0.000 2.541 287 L HA 0.363 4.703 4.340 0.000 0.000 0.266 287 L C -1.938 174.571 176.870 -0.602 0.000 0.966 287 L CA -0.369 54.253 54.840 -0.362 0.000 0.871 287 L CB 1.065 43.085 42.059 -0.066 0.000 1.232 287 L HN 0.789 nan 8.230 nan 0.000 0.408 288 D N 3.852 123.884 120.400 -0.614 0.000 2.373 288 D HA 0.242 4.882 4.640 0.000 0.000 0.227 288 D C 0.259 176.471 176.300 -0.147 0.000 1.091 288 D CA -0.323 53.431 54.000 -0.409 0.000 0.840 288 D CB 1.549 42.162 40.800 -0.311 0.000 1.060 288 D HN 0.316 nan 8.370 nan 0.000 0.502 289 V N 5.037 124.880 119.914 -0.117 0.000 3.387 289 V HA 0.107 4.227 4.120 0.000 0.000 0.353 289 V C 2.263 178.355 176.094 -0.002 0.000 1.193 289 V CA 0.774 63.044 62.300 -0.049 0.000 1.379 289 V CB -0.587 31.202 31.823 -0.058 0.000 1.157 289 V HN 0.859 nan 8.190 nan 0.000 0.431 290 G N 1.397 110.203 108.800 0.010 0.000 3.062 290 G HA2 -0.310 3.651 3.960 0.000 0.000 0.235 290 G HA3 -0.310 3.651 3.960 0.000 0.000 0.235 290 G C 0.935 175.859 174.900 0.040 0.000 1.083 290 G CA 1.105 46.226 45.100 0.034 0.000 0.728 290 G HN 0.728 nan 8.290 nan 0.000 0.669 291 G N -0.791 108.041 108.800 0.054 0.000 2.588 291 G HA2 0.527 4.487 3.960 0.000 0.000 0.281 291 G HA3 0.527 4.487 3.960 0.000 0.000 0.281 291 G C 0.544 175.475 174.900 0.051 0.000 1.236 291 G CA -0.027 45.108 45.100 0.058 0.000 0.969 291 G HN 0.748 nan 8.290 nan 0.000 0.504 292 G N -0.901 107.930 108.800 0.052 0.000 2.343 292 G HA2 0.496 4.456 3.960 0.000 0.000 0.254 292 G HA3 0.496 4.456 3.960 0.000 0.000 0.254 292 G C 0.839 175.769 174.900 0.051 0.000 1.277 292 G CA 0.432 45.559 45.100 0.046 0.000 0.909 292 G HN 1.186 nan 8.290 nan 0.000 0.502 293 A N 3.440 126.283 122.820 0.039 0.000 3.146 293 A HA 0.316 4.636 4.320 0.000 0.000 0.260 293 A C 1.585 179.194 177.584 0.042 0.000 2.029 293 A CA 0.645 52.703 52.037 0.034 0.000 1.552 293 A CB -1.355 17.660 19.000 0.025 0.000 0.824 293 A HN 1.153 nan 8.150 nan 0.000 0.602 294 T N -2.592 111.995 114.554 0.056 0.000 2.802 294 T HA 0.162 4.512 4.350 0.000 0.000 0.305 294 T C 1.156 175.886 174.700 0.050 0.000 1.053 294 T CA 0.203 62.338 62.100 0.058 0.000 1.058 294 T CB 0.844 69.761 68.868 0.082 0.000 0.988 294 T HN 0.491 nan 8.240 nan 0.000 0.539 295 K N 0.420 120.846 120.400 0.043 0.000 2.044 295 K HA -0.206 4.114 4.320 0.000 0.000 0.210 295 K C 2.071 178.679 176.600 0.014 0.000 1.049 295 K CA 2.072 58.377 56.287 0.029 0.000 0.927 295 K CB -0.209 32.305 32.500 0.023 0.000 0.713 295 K HN 0.721 nan 8.250 nan 0.000 0.443 296 E N 0.089 120.307 120.200 0.029 0.000 2.047 296 E HA -0.161 4.189 4.350 0.000 0.000 0.191 296 E C 2.013 178.529 176.600 -0.139 0.000 0.987 296 E CA 1.205 57.596 56.400 -0.015 0.000 0.799 296 E CB -0.160 29.627 29.700 0.144 0.000 0.752 296 E HN 0.250 nan 8.360 nan 0.000 0.449 297 R N 0.401 120.909 120.500 0.013 0.000 2.096 297 R HA -0.103 4.237 4.340 0.000 0.000 0.235 297 R C 1.956 178.199 176.300 -0.095 0.000 1.127 297 R CA 1.125 57.221 56.100 -0.007 0.000 0.968 297 R CB -0.170 30.214 30.300 0.140 0.000 0.861 297 R HN 0.085 nan 8.270 nan 0.000 0.440 298 V N 0.113 120.008 119.914 -0.031 0.000 2.548 298 V HA -0.185 3.935 4.120 0.000 0.000 0.249 298 V C 2.063 178.200 176.094 0.071 0.000 1.055 298 V CA 2.120 64.424 62.300 0.007 0.000 1.065 298 V CB -0.306 31.565 31.823 0.081 0.000 0.681 298 V HN 0.464 nan 8.190 nan 0.000 0.462 299 T N -0.576 113.978 114.554 0.001 0.000 2.708 299 T HA -0.177 4.173 4.350 0.000 0.000 0.266 299 T C 1.935 176.563 174.700 -0.120 0.000 1.037 299 T CA 1.400 63.492 62.100 -0.012 0.000 1.146 299 T CB -0.235 68.573 68.868 -0.100 0.000 0.865 299 T HN 0.397 nan 8.240 nan 0.000 0.435 300 E N 1.186 121.163 120.200 -0.373 0.000 2.058 300 E HA -0.120 4.230 4.350 0.000 0.000 0.194 300 E C 2.565 178.978 176.600 -0.311 0.000 0.997 300 E CA 1.301 57.374 56.400 -0.545 0.000 0.801 300 E CB -0.616 28.416 29.700 -1.114 0.000 0.746 300 E HN 0.496 nan 8.360 nan 0.000 0.450 301 A N 0.521 123.199 122.820 -0.237 0.000 1.892 301 A HA -0.201 4.119 4.320 0.000 0.000 0.218 301 A C 2.144 179.596 177.584 -0.220 0.000 1.188 301 A CA 1.533 53.438 52.037 -0.221 0.000 0.631 301 A CB -0.919 17.933 19.000 -0.248 0.000 0.822 301 A HN 0.185 nan 8.150 nan 0.000 0.447 302 F N 0.014 119.886 119.950 -0.130 0.000 2.102 302 F HA -0.111 4.416 4.527 0.000 0.000 0.298 302 F C 2.349 178.080 175.800 -0.115 0.000 1.105 302 F CA 1.928 59.868 58.000 -0.099 0.000 1.239 302 F CB -0.340 38.607 39.000 -0.088 0.000 0.991 302 F HN 0.122 nan 8.300 nan 0.000 0.474 303 K N 0.236 120.660 120.400 0.041 0.000 2.020 303 K HA -0.222 4.098 4.320 0.000 0.000 0.212 303 K C 2.045 178.591 176.600 -0.089 0.000 1.050 303 K CA 2.012 58.274 56.287 -0.042 0.000 0.929 303 K CB -0.549 31.885 32.500 -0.110 0.000 0.714 303 K HN 0.233 nan 8.250 nan 0.000 0.443 304 I N 0.837 121.306 120.570 -0.168 0.000 2.142 304 I HA -0.298 3.872 4.170 0.000 0.000 0.240 304 I C 2.263 178.221 176.117 -0.264 0.000 1.078 304 I CA 1.288 62.420 61.300 -0.279 0.000 1.343 304 I CB -0.236 37.522 38.000 -0.404 0.000 1.046 304 I HN 0.149 nan 8.210 nan 0.000 0.405 305 I N 0.403 120.881 120.570 -0.153 0.000 2.208 305 I HA -0.300 3.870 4.170 0.000 0.000 0.245 305 I C 2.095 178.233 176.117 0.034 0.000 1.097 305 I CA 1.592 62.888 61.300 -0.007 0.000 1.363 305 I CB -0.269 37.716 38.000 -0.024 0.000 1.051 305 I HN 0.218 nan 8.210 nan 0.000 0.413 306 L N 0.501 121.747 121.223 0.038 0.000 2.599 306 L HA -0.030 4.310 4.340 0.000 0.000 0.230 306 L C 2.377 179.260 176.870 0.022 0.000 1.141 306 L CA 0.390 55.262 54.840 0.055 0.000 0.877 306 L CB -0.436 41.673 42.059 0.084 0.000 1.009 306 L HN 0.292 nan 8.230 nan 0.000 0.447 307 S N -1.949 113.745 115.700 -0.010 0.000 2.515 307 S HA -0.120 4.351 4.470 0.000 0.000 0.231 307 S C 0.695 175.304 174.600 0.016 0.000 0.987 307 S CA 0.123 58.315 58.200 -0.013 0.000 0.936 307 S CB -0.416 62.754 63.200 -0.050 0.000 0.766 307 S HN 0.413 nan 8.310 nan 0.000 0.528 308 D N 1.349 121.774 120.400 0.042 0.000 2.359 308 D HA 0.299 4.939 4.640 0.000 0.000 0.230 308 D C -0.047 176.284 176.300 0.051 0.000 1.118 308 D CA -0.503 53.535 54.000 0.063 0.000 0.844 308 D CB 1.027 41.890 40.800 0.105 0.000 1.059 308 D HN -0.075 nan 8.370 nan 0.000 0.493 309 D N 2.598 123.022 120.400 0.040 0.000 2.271 309 D HA -0.166 4.474 4.640 0.000 0.000 0.207 309 D C 1.350 177.672 176.300 0.036 0.000 0.983 309 D CA 0.947 54.967 54.000 0.033 0.000 0.878 309 D CB 0.310 41.127 40.800 0.027 0.000 0.920 309 D HN 0.411 nan 8.370 nan 0.000 0.479 310 K N 0.254 120.679 120.400 0.041 0.000 2.288 310 K HA 0.038 4.358 4.320 0.000 0.000 0.201 310 K C 0.394 177.019 176.600 0.042 0.000 1.048 310 K CA 0.093 56.404 56.287 0.039 0.000 0.956 310 K CB -0.138 32.387 32.500 0.041 0.000 0.746 310 K HN 0.128 nan 8.250 nan 0.000 0.461 311 V N 3.567 123.511 119.914 0.050 0.000 2.458 311 V HA -0.035 4.085 4.120 0.000 0.000 0.287 311 V C 1.261 177.383 176.094 0.047 0.000 1.009 311 V CA 0.576 62.908 62.300 0.053 0.000 1.091 311 V CB 0.548 32.411 31.823 0.066 0.000 0.960 311 V HN 0.127 nan 8.190 nan 0.000 0.476 312 K N 3.162 123.587 120.400 0.043 0.000 2.360 312 K HA 0.512 4.832 4.320 0.000 0.000 0.196 312 K C 0.284 176.909 176.600 0.040 0.000 1.049 312 K CA 0.552 56.861 56.287 0.037 0.000 1.049 312 K CB 1.292 33.810 32.500 0.030 0.000 0.881 312 K HN 0.754 nan 8.250 nan 0.000 0.542 313 A N 0.183 123.032 122.820 0.049 0.000 2.604 313 A HA 0.599 4.919 4.320 0.000 0.000 0.295 313 A C -1.458 176.167 177.584 0.068 0.000 1.067 313 A CA -0.582 51.488 52.037 0.055 0.000 0.683 313 A CB 1.593 20.618 19.000 0.041 0.000 1.281 313 A HN -0.144 nan 8.150 nan 0.000 0.407 314 V N 1.790 121.759 119.914 0.092 0.000 2.444 314 V HA 0.530 4.650 4.120 0.000 0.000 0.294 314 V C -0.886 175.245 176.094 0.062 0.000 1.022 314 V CA -0.463 61.889 62.300 0.086 0.000 0.850 314 V CB 1.402 33.337 31.823 0.187 0.000 0.992 314 V HN 0.890 nan 8.190 nan 0.000 0.426 315 L N 7.186 128.418 121.223 0.015 0.000 2.272 315 L HA 0.666 5.006 4.340 0.000 0.000 0.289 315 L C -0.484 176.369 176.870 -0.029 0.000 1.032 315 L CA 0.152 54.996 54.840 0.005 0.000 0.810 315 L CB 1.548 43.608 42.059 0.002 0.000 1.205 315 L HN 0.424 nan 8.230 nan 0.000 0.422 316 V N 5.299 125.205 119.914 -0.013 0.000 2.347 316 V HA 0.457 4.578 4.120 0.000 0.000 0.280 316 V C -0.359 175.725 176.094 -0.017 0.000 1.021 316 V CA -0.553 61.724 62.300 -0.038 0.000 0.847 316 V CB 1.183 33.006 31.823 0.000 0.000 0.990 316 V HN 0.821 nan 8.190 nan 0.000 0.444 317 N N 5.627 124.313 118.700 -0.023 0.000 2.569 317 N HA 0.426 5.166 4.740 0.000 0.000 0.254 317 N C -1.255 174.268 175.510 0.022 0.000 1.004 317 N CA -0.422 52.632 53.050 0.006 0.000 0.904 317 N CB 0.795 39.292 38.487 0.016 0.000 1.165 317 N HN 0.408 nan 8.380 nan 0.000 0.513 318 I N 3.235 123.822 120.570 0.027 0.000 2.362 318 I HA 0.387 4.557 4.170 0.000 0.000 0.289 318 I C -0.801 175.372 176.117 0.093 0.000 0.994 318 I CA -0.771 60.559 61.300 0.050 0.000 1.158 318 I CB 0.611 38.623 38.000 0.021 0.000 1.315 318 I HN 0.395 nan 8.210 nan 0.000 0.451 319 F N 6.023 125.965 119.950 -0.013 0.000 2.434 319 F HA 0.654 5.181 4.527 0.000 0.000 0.367 319 F C 0.636 176.434 175.800 -0.003 0.000 1.093 319 F CA -0.086 57.910 58.000 -0.006 0.000 1.085 319 F CB 0.712 39.708 39.000 -0.005 0.000 1.322 319 F HN 0.794 nan 8.300 nan 0.000 0.452 320 G N 3.113 112.073 108.800 0.267 0.000 2.498 320 G HA2 0.329 4.289 3.960 0.000 0.000 0.251 320 G HA3 0.329 4.289 3.960 0.000 0.000 0.251 320 G C 0.418 175.392 174.900 0.124 0.000 1.170 320 G CA 0.070 45.302 45.100 0.219 0.000 0.944 320 G HN 2.223 nan 8.290 nan 0.000 0.567 321 G N -1.901 106.960 108.800 0.102 0.000 2.660 321 G HA2 0.225 4.185 3.960 0.000 0.000 0.247 321 G HA3 0.225 4.185 3.960 0.000 0.000 0.247 321 G C 0.950 175.880 174.900 0.049 0.000 1.328 321 G CA 1.139 46.277 45.100 0.063 0.000 0.884 321 G HN 2.344 nan 8.290 nan 0.000 0.531 322 I N -2.021 118.572 120.570 0.038 0.000 2.876 322 I HA 0.331 4.501 4.170 0.000 0.000 0.264 322 I C 0.901 177.035 176.117 0.028 0.000 1.204 322 I CA 0.271 61.590 61.300 0.031 0.000 1.485 322 I CB -0.370 37.647 38.000 0.027 0.000 1.103 322 I HN 0.320 nan 8.210 nan 0.000 0.446 323 V N 2.418 122.349 119.914 0.029 0.000 2.644 323 V HA 0.333 4.453 4.120 0.000 0.000 0.295 323 V C 0.509 176.615 176.094 0.020 0.000 1.053 323 V CA -0.685 61.630 62.300 0.024 0.000 0.987 323 V CB 1.241 33.080 31.823 0.026 0.000 1.006 323 V HN 0.263 nan 8.190 nan 0.000 0.472 324 R N 1.586 122.094 120.500 0.014 0.000 2.543 324 R HA 0.165 4.506 4.340 0.000 0.000 0.277 324 R C 0.997 177.298 176.300 0.001 0.000 1.074 324 R CA -0.475 55.628 56.100 0.006 0.000 1.076 324 R CB 0.300 30.602 30.300 0.003 0.000 0.993 324 R HN 0.855 nan 8.270 nan 0.000 0.459 325 C N 1.615 120.909 119.300 -0.010 0.000 2.396 325 C HA -0.168 4.292 4.460 0.000 0.000 0.277 325 C C 2.247 177.231 174.990 -0.009 0.000 1.231 325 C CA 1.447 60.456 59.018 -0.016 0.000 1.775 325 C CB -0.880 26.839 27.740 -0.036 0.000 2.036 325 C HN 0.917 nan 8.230 nan 0.000 0.484 326 D N 0.558 120.953 120.400 -0.008 0.000 2.178 326 D HA -0.128 4.512 4.640 0.000 0.000 0.202 326 D C 1.868 178.169 176.300 0.000 0.000 0.974 326 D CA 1.086 55.083 54.000 -0.005 0.000 0.841 326 D CB -0.645 40.151 40.800 -0.006 0.000 0.953 326 D HN 0.480 nan 8.370 nan 0.000 0.478 327 L N 0.080 121.305 121.223 0.004 0.000 2.240 327 L HA 0.062 4.402 4.340 0.000 0.000 0.211 327 L C 2.688 179.567 176.870 0.014 0.000 1.106 327 L CA 0.223 55.068 54.840 0.009 0.000 0.793 327 L CB -0.067 41.999 42.059 0.012 0.000 0.927 327 L HN -0.032 nan 8.230 nan 0.000 0.446 328 I N -0.276 120.303 120.570 0.014 0.000 2.353 328 I HA -0.209 3.961 4.170 0.000 0.000 0.248 328 I C 2.728 178.860 176.117 0.025 0.000 1.119 328 I CA 0.968 62.281 61.300 0.022 0.000 1.417 328 I CB -0.268 37.742 38.000 0.018 0.000 1.078 328 I HN 0.179 nan 8.210 nan 0.000 0.421 329 A N 0.493 123.322 122.820 0.014 0.000 1.933 329 A HA -0.226 4.094 4.320 0.000 0.000 0.218 329 A C 1.900 179.490 177.584 0.010 0.000 1.175 329 A CA 1.859 53.904 52.037 0.013 0.000 0.628 329 A CB -0.500 18.500 19.000 0.002 0.000 0.814 329 A HN 0.322 nan 8.150 nan 0.000 0.444 330 D N -0.292 120.112 120.400 0.006 0.000 2.178 330 D HA -0.070 4.570 4.640 0.000 0.000 0.201 330 D C 2.035 178.338 176.300 0.004 0.000 0.980 330 D CA 1.362 55.363 54.000 0.001 0.000 0.842 330 D CB -0.577 40.224 40.800 0.001 0.000 0.948 330 D HN 0.447 nan 8.370 nan 0.000 0.472 331 G N 0.768 109.580 108.800 0.019 0.000 2.402 331 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 331 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 331 G C 1.786 176.714 174.900 0.046 0.000 1.162 331 G CA 0.152 45.270 45.100 0.030 0.000 0.777 331 G HN 0.248 nan 8.290 nan 0.000 0.539 332 I N 0.515 121.124 120.570 0.065 0.000 2.202 332 I HA -0.122 4.049 4.170 0.000 0.000 0.242 332 I C 2.692 178.787 176.117 -0.036 0.000 1.091 332 I CA 0.840 62.201 61.300 0.101 0.000 1.368 332 I CB -0.299 37.776 38.000 0.125 0.000 1.058 332 I HN 0.141 nan 8.210 nan 0.000 0.410 333 I N 1.002 121.551 120.570 -0.035 0.000 2.163 333 I HA -0.245 3.925 4.170 0.000 0.000 0.243 333 I C 2.712 178.776 176.117 -0.088 0.000 1.085 333 I CA 1.824 63.084 61.300 -0.067 0.000 1.347 333 I CB -0.925 37.051 38.000 -0.039 0.000 1.044 333 I HN 0.273 nan 8.210 nan 0.000 0.408 334 G N 0.294 109.059 108.800 -0.059 0.000 2.418 334 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 334 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 334 G C 1.855 176.699 174.900 -0.094 0.000 1.158 334 G CA 0.835 45.898 45.100 -0.060 0.000 0.771 334 G HN 0.501 nan 8.290 nan 0.000 0.545 335 A N 0.176 122.934 122.820 -0.103 0.000 1.877 335 A HA 0.069 4.390 4.320 0.000 0.000 0.216 335 A C 2.601 179.985 177.584 -0.333 0.000 1.186 335 A CA 1.800 53.747 52.037 -0.150 0.000 0.620 335 A CB -0.745 18.255 19.000 -0.001 0.000 0.822 335 A HN 0.255 nan 8.150 nan 0.000 0.443 336 V N -0.154 119.492 119.914 -0.447 0.000 2.332 336 V HA -0.288 3.832 4.120 0.000 0.000 0.248 336 V C 2.995 178.933 176.094 -0.259 0.000 1.055 336 V CA 2.112 64.133 62.300 -0.465 0.000 1.038 336 V CB -1.179 30.413 31.823 -0.385 0.000 0.651 336 V HN 0.647 nan 8.190 nan 0.000 0.450 337 A N -0.835 121.879 122.820 -0.177 0.000 1.840 337 A HA -0.204 4.116 4.320 0.000 0.000 0.214 337 A C 2.294 179.814 177.584 -0.107 0.000 1.198 337 A CA 1.599 53.565 52.037 -0.119 0.000 0.608 337 A CB -0.599 18.349 19.000 -0.086 0.000 0.839 337 A HN 0.526 nan 8.150 nan 0.000 0.443 338 E N -0.288 119.851 120.200 -0.101 0.000 2.097 338 E HA -0.161 4.189 4.350 0.000 0.000 0.196 338 E C 1.758 178.306 176.600 -0.085 0.000 1.000 338 E CA 1.625 57.977 56.400 -0.080 0.000 0.804 338 E CB -0.099 29.560 29.700 -0.069 0.000 0.740 338 E HN 0.296 nan 8.360 nan 0.000 0.454 339 V N 0.028 119.873 119.914 -0.115 0.000 3.217 339 V HA -0.035 4.085 4.120 0.000 0.000 0.264 339 V C 1.135 177.173 176.094 -0.093 0.000 1.135 339 V CA 0.965 63.207 62.300 -0.097 0.000 1.142 339 V CB -0.251 31.510 31.823 -0.103 0.000 0.754 339 V HN 0.567 nan 8.190 nan 0.000 0.484 340 G N 1.068 109.801 108.800 -0.110 0.000 2.333 340 G HA2 -0.208 3.752 3.960 0.000 0.000 0.296 340 G HA3 -0.208 3.752 3.960 0.000 0.000 0.296 340 G C -0.008 174.833 174.900 -0.097 0.000 1.059 340 G CA 0.228 45.274 45.100 -0.090 0.000 1.050 340 G HN 0.390 nan 8.290 nan 0.000 0.508 341 V N 1.045 120.866 119.914 -0.156 0.000 2.485 341 V HA 0.108 4.228 4.120 0.000 0.000 0.287 341 V C 1.007 177.043 176.094 -0.096 0.000 1.022 341 V CA 0.174 62.381 62.300 -0.154 0.000 1.067 341 V CB 0.990 32.614 31.823 -0.332 0.000 0.967 341 V HN 0.564 nan 8.190 nan 0.000 0.479 342 N N 3.354 122.025 118.700 -0.048 0.000 2.328 342 N HA 0.193 4.933 4.740 0.000 0.000 0.247 342 N C -0.318 175.184 175.510 -0.014 0.000 1.165 342 N CA 0.146 53.178 53.050 -0.031 0.000 0.873 342 N CB 1.511 39.987 38.487 -0.019 0.000 1.125 342 N HN 0.622 nan 8.380 nan 0.000 0.513 343 V N -2.330 117.578 119.914 -0.009 0.000 3.102 343 V HA 0.707 4.827 4.120 0.000 0.000 0.312 343 V C -2.745 173.357 176.094 0.013 0.000 1.135 343 V CA -2.357 59.951 62.300 0.013 0.000 1.022 343 V CB 2.400 34.247 31.823 0.040 0.000 1.056 343 V HN -0.169 nan 8.190 nan 0.000 0.436 344 P HA 0.315 nan 4.420 nan 0.000 0.275 344 P C -0.794 176.533 177.300 0.045 0.000 1.227 344 P CA 0.012 63.123 63.100 0.019 0.000 0.781 344 P CB 1.460 33.170 31.700 0.016 0.000 0.906 345 V N 4.165 124.107 119.914 0.046 0.000 2.448 345 V HA 0.241 4.361 4.120 0.000 0.000 0.295 345 V C 0.331 176.462 176.094 0.061 0.000 1.025 345 V CA -0.714 61.641 62.300 0.091 0.000 0.859 345 V CB 2.044 33.944 31.823 0.128 0.000 0.988 345 V HN 0.284 nan 8.190 nan 0.000 0.431 346 V N 5.794 125.743 119.914 0.057 0.000 2.435 346 V HA 0.563 4.683 4.120 0.000 0.000 0.290 346 V C -0.214 175.901 176.094 0.034 0.000 1.030 346 V CA -0.486 61.833 62.300 0.032 0.000 0.881 346 V CB 1.907 33.740 31.823 0.016 0.000 0.983 346 V HN 0.616 nan 8.190 nan 0.000 0.445 347 V N 5.100 125.028 119.914 0.023 0.000 2.604 347 V HA 0.661 4.782 4.120 0.000 0.000 0.305 347 V C -0.181 175.912 176.094 -0.002 0.000 1.043 347 V CA -0.846 61.465 62.300 0.019 0.000 0.888 347 V CB 2.136 33.976 31.823 0.028 0.000 0.995 347 V HN 0.772 nan 8.190 nan 0.000 0.429 348 R N 4.545 125.040 120.500 -0.008 0.000 2.388 348 R HA 0.612 4.952 4.340 0.000 0.000 0.314 348 R C -1.880 174.398 176.300 -0.036 0.000 0.959 348 R CA -0.476 55.610 56.100 -0.023 0.000 0.851 348 R CB 1.135 31.427 30.300 -0.012 0.000 1.168 348 R HN 0.763 nan 8.270 nan 0.000 0.472 349 L N 3.078 124.264 121.223 -0.062 0.000 2.346 349 L HA 0.550 4.891 4.340 0.000 0.000 0.274 349 L C -0.125 176.639 176.870 -0.177 0.000 1.007 349 L CA -0.828 53.958 54.840 -0.090 0.000 0.818 349 L CB 2.117 44.139 42.059 -0.061 0.000 1.284 349 L HN 0.393 nan 8.230 nan 0.000 0.424 350 E N 1.657 121.688 120.200 -0.282 0.000 2.290 350 E HA 0.717 5.067 4.350 0.000 0.000 0.274 350 E C -0.189 176.164 176.600 -0.412 0.000 0.889 350 E CA -0.116 55.977 56.400 -0.512 0.000 0.760 350 E CB 2.412 31.392 29.700 -1.201 0.000 1.206 350 E HN 0.787 nan 8.360 nan 0.000 0.419 351 G N 3.108 111.742 108.800 -0.277 0.000 2.265 351 G HA2 -0.177 3.783 3.960 0.000 0.000 0.246 351 G HA3 -0.177 3.783 3.960 0.000 0.000 0.246 351 G C -0.961 173.894 174.900 -0.075 0.000 1.299 351 G CA -1.043 43.977 45.100 -0.132 0.000 1.117 351 G HN 0.381 nan 8.290 nan 0.000 0.485 352 N N 2.631 121.310 118.700 -0.035 0.000 2.429 352 N HA 0.218 4.958 4.740 0.000 0.000 0.271 352 N C 0.589 176.083 175.510 -0.027 0.000 1.272 352 N CA 0.842 53.879 53.050 -0.023 0.000 0.921 352 N CB -0.023 38.461 38.487 -0.006 0.000 1.128 352 N HN 0.633 nan 8.380 nan 0.000 0.481 353 N N -0.015 118.667 118.700 -0.029 0.000 2.862 353 N HA -0.191 4.549 4.740 0.000 0.000 0.248 353 N C 0.784 176.272 175.510 -0.037 0.000 1.116 353 N CA 0.756 53.789 53.050 -0.027 0.000 0.727 353 N CB -1.268 37.208 38.487 -0.018 0.000 1.083 353 N HN 0.630 nan 8.380 nan 0.000 0.555 354 A N 0.708 123.496 122.820 -0.054 0.000 1.892 354 A HA -0.210 4.110 4.320 0.000 0.000 0.218 354 A C 2.027 179.582 177.584 -0.049 0.000 1.188 354 A CA 1.880 53.877 52.037 -0.067 0.000 0.631 354 A CB -0.245 18.695 19.000 -0.099 0.000 0.822 354 A HN 0.550 nan 8.150 nan 0.000 0.447 355 E N -1.029 119.146 120.200 -0.041 0.000 2.216 355 E HA -0.080 4.270 4.350 0.000 0.000 0.192 355 E C 1.860 178.445 176.600 -0.024 0.000 0.988 355 E CA 0.842 57.223 56.400 -0.032 0.000 0.834 355 E CB -0.154 29.529 29.700 -0.028 0.000 0.772 355 E HN 0.527 nan 8.360 nan 0.000 0.479 356 L N 0.576 121.785 121.223 -0.022 0.000 2.156 356 L HA 0.065 4.405 4.340 0.000 0.000 0.208 356 L C 2.045 178.905 176.870 -0.016 0.000 1.095 356 L CA 1.797 56.626 54.840 -0.017 0.000 0.770 356 L CB -0.583 41.467 42.059 -0.015 0.000 0.914 356 L HN 0.030 nan 8.230 nan 0.000 0.439 357 G N -0.909 107.880 108.800 -0.019 0.000 2.394 357 G HA2 -0.167 3.794 3.960 0.000 0.000 0.215 357 G HA3 -0.167 3.794 3.960 0.000 0.000 0.215 357 G C 1.586 176.477 174.900 -0.016 0.000 1.165 357 G CA 0.624 45.715 45.100 -0.016 0.000 0.784 357 G HN 0.591 nan 8.290 nan 0.000 0.535 358 A N 0.675 123.483 122.820 -0.020 0.000 1.933 358 A HA 0.003 4.323 4.320 0.000 0.000 0.218 358 A C 2.193 179.768 177.584 -0.016 0.000 1.175 358 A CA 2.089 54.115 52.037 -0.019 0.000 0.628 358 A CB -0.382 18.603 19.000 -0.024 0.000 0.814 358 A HN 0.393 nan 8.150 nan 0.000 0.444 359 K N -0.218 120.173 120.400 -0.016 0.000 2.057 359 K HA -0.144 4.177 4.320 0.000 0.000 0.206 359 K C 2.065 178.657 176.600 -0.013 0.000 1.050 359 K CA 1.638 57.917 56.287 -0.014 0.000 0.935 359 K CB -0.179 32.313 32.500 -0.013 0.000 0.715 359 K HN 0.394 nan 8.250 nan 0.000 0.439 360 K N 0.534 120.927 120.400 -0.012 0.000 2.063 360 K HA -0.117 4.203 4.320 0.000 0.000 0.208 360 K C 2.090 178.682 176.600 -0.013 0.000 1.048 360 K CA 1.436 57.716 56.287 -0.012 0.000 0.928 360 K CB -0.050 32.444 32.500 -0.010 0.000 0.713 360 K HN 0.147 nan 8.250 nan 0.000 0.442 361 L N -0.137 121.079 121.223 -0.012 0.000 2.005 361 L HA -0.163 4.178 4.340 0.000 0.000 0.207 361 L C 2.552 179.414 176.870 -0.014 0.000 1.072 361 L CA 1.204 56.037 54.840 -0.012 0.000 0.744 361 L CB -0.632 41.423 42.059 -0.007 0.000 0.895 361 L HN 0.214 nan 8.230 nan 0.000 0.433 362 A N -0.037 122.776 122.820 -0.013 0.000 1.908 362 A HA -0.240 4.080 4.320 0.000 0.000 0.218 362 A C 1.791 179.367 177.584 -0.014 0.000 1.181 362 A CA 2.139 54.168 52.037 -0.013 0.000 0.627 362 A CB -0.540 18.452 19.000 -0.012 0.000 0.818 362 A HN 0.405 nan 8.150 nan 0.000 0.445 363 D N -0.377 120.015 120.400 -0.014 0.000 2.349 363 D HA -0.027 4.613 4.640 0.000 0.000 0.224 363 D C 2.123 178.413 176.300 -0.016 0.000 1.029 363 D CA 1.081 55.073 54.000 -0.014 0.000 0.879 363 D CB -0.069 40.724 40.800 -0.013 0.000 0.906 363 D HN 0.618 nan 8.370 nan 0.000 0.528 364 S N -0.526 115.162 115.700 -0.019 0.000 2.436 364 S HA 0.084 4.554 4.470 0.000 0.000 0.228 364 S C 1.955 176.540 174.600 -0.025 0.000 1.014 364 S CA 1.018 59.204 58.200 -0.023 0.000 0.950 364 S CB -0.007 63.176 63.200 -0.029 0.000 0.784 364 S HN 0.270 nan 8.310 nan 0.000 0.504 365 G N 0.833 109.619 108.800 -0.023 0.000 2.176 365 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 365 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 365 G C 0.024 174.907 174.900 -0.028 0.000 0.979 365 G CA 0.346 45.432 45.100 -0.023 0.000 0.641 365 G HN 0.553 nan 8.290 nan 0.000 0.530 366 L N 0.290 121.492 121.223 -0.035 0.000 2.466 366 L HA 0.342 4.682 4.340 0.000 0.000 0.257 366 L C 1.008 177.856 176.870 -0.037 0.000 1.189 366 L CA -0.702 54.111 54.840 -0.044 0.000 0.813 366 L CB 0.358 42.380 42.059 -0.062 0.000 1.118 366 L HN 0.128 nan 8.230 nan 0.000 0.471 367 N N 2.672 121.349 118.700 -0.039 0.000 2.671 367 N HA 0.275 5.015 4.740 0.000 0.000 0.274 367 N C -1.190 174.306 175.510 -0.024 0.000 1.188 367 N CA 0.246 53.280 53.050 -0.027 0.000 1.065 367 N CB -0.442 38.031 38.487 -0.024 0.000 1.415 367 N HN 0.387 nan 8.380 nan 0.000 0.511 368 I N 3.919 124.479 120.570 -0.017 0.000 2.529 368 I HA 0.256 4.426 4.170 0.000 0.000 0.284 368 I C -0.662 175.454 176.117 -0.002 0.000 1.088 368 I CA -0.829 60.468 61.300 -0.006 0.000 1.062 368 I CB 1.449 39.443 38.000 -0.012 0.000 1.218 368 I HN 0.047 nan 8.210 nan 0.000 0.442 369 I N 4.566 125.138 120.570 0.004 0.000 2.396 369 I HA 0.409 4.579 4.170 0.000 0.000 0.292 369 I C 0.775 176.892 176.117 -0.000 0.000 0.999 369 I CA -0.482 60.817 61.300 -0.001 0.000 1.310 369 I CB 1.474 39.473 38.000 -0.002 0.000 1.404 369 I HN 0.575 nan 8.210 nan 0.000 0.496 370 A N 5.871 128.687 122.820 -0.006 0.000 2.366 370 A HA 0.707 5.027 4.320 0.000 0.000 0.322 370 A C 0.497 178.071 177.584 -0.015 0.000 1.397 370 A CA -0.506 51.525 52.037 -0.010 0.000 0.984 370 A CB 0.049 19.041 19.000 -0.013 0.000 1.149 370 A HN 0.858 nan 8.150 nan 0.000 0.540 371 A N 2.727 125.536 122.820 -0.017 0.000 2.346 371 A HA 0.545 4.866 4.320 0.000 0.000 0.252 371 A C 0.196 177.763 177.584 -0.028 0.000 1.089 371 A CA -0.145 51.879 52.037 -0.023 0.000 0.797 371 A CB 0.148 19.133 19.000 -0.025 0.000 1.047 371 A HN 0.671 nan 8.150 nan 0.000 0.494 372 K N 0.958 121.340 120.400 -0.029 0.000 2.423 372 K HA 0.551 4.872 4.320 0.000 0.000 0.234 372 K C 0.129 176.711 176.600 -0.030 0.000 1.051 372 K CA 0.744 57.013 56.287 -0.030 0.000 1.021 372 K CB 0.791 33.276 32.500 -0.025 0.000 1.474 372 K HN 1.601 nan 8.250 nan 0.000 0.474 373 G N 0.767 109.547 108.800 -0.033 0.000 2.662 373 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 373 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 373 G C -0.075 174.813 174.900 -0.020 0.000 1.271 373 G CA -0.742 44.345 45.100 -0.023 0.000 0.816 373 G HN 0.351 nan 8.290 nan 0.000 0.608 374 L N 0.847 122.070 121.223 0.001 0.000 1.994 374 L HA 0.068 4.408 4.340 0.000 0.000 0.208 374 L C 3.129 179.974 176.870 -0.043 0.000 1.071 374 L CA 3.491 58.332 54.840 0.002 0.000 0.745 374 L CB -1.145 40.940 42.059 0.044 0.000 0.892 374 L HN 0.903 nan 8.230 nan 0.000 0.431 375 T N -0.759 113.765 114.554 -0.050 0.000 2.665 375 T HA -0.263 4.087 4.350 0.000 0.000 0.268 375 T C 1.544 176.109 174.700 -0.224 0.000 1.035 375 T CA 1.755 63.761 62.100 -0.158 0.000 1.151 375 T CB -0.472 68.352 68.868 -0.073 0.000 0.862 375 T HN 0.505 nan 8.240 nan 0.000 0.438 376 D N 1.077 121.407 120.400 -0.117 0.000 2.117 376 D HA -0.050 4.590 4.640 0.000 0.000 0.197 376 D C 2.227 178.472 176.300 -0.092 0.000 0.987 376 D CA 1.299 55.241 54.000 -0.096 0.000 0.829 376 D CB -0.375 40.392 40.800 -0.054 0.000 0.961 376 D HN 0.356 nan 8.370 nan 0.000 0.460 377 A N 0.374 123.151 122.820 -0.073 0.000 1.933 377 A HA 0.064 4.385 4.320 0.000 0.000 0.218 377 A C 2.362 179.908 177.584 -0.062 0.000 1.175 377 A CA 2.154 54.160 52.037 -0.050 0.000 0.628 377 A CB -1.038 17.945 19.000 -0.029 0.000 0.814 377 A HN 0.342 nan 8.150 nan 0.000 0.444 378 A N -0.536 122.219 122.820 -0.107 0.000 1.845 378 A HA -0.220 4.100 4.320 0.000 0.000 0.215 378 A C 2.121 179.636 177.584 -0.115 0.000 1.195 378 A CA 1.708 53.679 52.037 -0.110 0.000 0.616 378 A CB -0.746 18.143 19.000 -0.184 0.000 0.832 378 A HN 0.613 nan 8.150 nan 0.000 0.443 379 Q N -0.592 119.080 119.800 -0.214 0.000 2.112 379 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 379 Q C 2.369 178.341 176.000 -0.046 0.000 0.987 379 Q CA 1.889 57.622 55.803 -0.116 0.000 0.858 379 Q CB -0.245 28.415 28.738 -0.130 0.000 0.905 379 Q HN 0.745 nan 8.270 nan 0.000 0.420 380 Q N -0.113 119.657 119.800 -0.049 0.000 2.079 380 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 380 Q C 2.344 178.340 176.000 -0.007 0.000 0.974 380 Q CA 1.841 57.631 55.803 -0.022 0.000 0.840 380 Q CB -0.123 28.603 28.738 -0.021 0.000 0.898 380 Q HN 0.423 nan 8.270 nan 0.000 0.430 381 V N -2.129 117.782 119.914 -0.005 0.000 2.626 381 V HA -0.141 3.979 4.120 0.000 0.000 0.252 381 V C 2.199 178.303 176.094 0.018 0.000 1.067 381 V CA 1.036 63.343 62.300 0.011 0.000 1.081 381 V CB -0.857 30.975 31.823 0.016 0.000 0.686 381 V HN 0.046 nan 8.190 nan 0.000 0.468 382 V N 0.997 120.922 119.914 0.018 0.000 2.270 382 V HA -0.157 3.963 4.120 0.000 0.000 0.245 382 V C 3.062 179.171 176.094 0.026 0.000 1.043 382 V CA 2.196 64.515 62.300 0.032 0.000 1.014 382 V CB -1.127 30.727 31.823 0.052 0.000 0.645 382 V HN 0.599 nan 8.190 nan 0.000 0.447 383 A N 0.228 123.059 122.820 0.018 0.000 1.892 383 A HA -0.220 4.100 4.320 0.000 0.000 0.218 383 A C 2.406 179.999 177.584 0.015 0.000 1.188 383 A CA 2.331 54.377 52.037 0.016 0.000 0.631 383 A CB -1.039 17.966 19.000 0.009 0.000 0.822 383 A HN 0.648 nan 8.150 nan 0.000 0.447 384 A N -0.428 122.400 122.820 0.013 0.000 2.139 384 A HA 0.001 4.321 4.320 0.000 0.000 0.221 384 A C 1.817 179.412 177.584 0.018 0.000 1.159 384 A CA 1.985 54.031 52.037 0.014 0.000 0.662 384 A CB -0.936 18.073 19.000 0.016 0.000 0.796 384 A HN 1.273 nan 8.150 nan 0.000 0.463 385 V N -2.944 116.982 119.914 0.020 0.000 3.376 385 V HA 0.281 4.401 4.120 0.000 0.000 0.313 385 V C 0.305 176.411 176.094 0.020 0.000 1.393 385 V CA -0.071 62.242 62.300 0.022 0.000 1.125 385 V CB -0.631 31.207 31.823 0.026 0.000 1.037 385 V HN 0.435 nan 8.190 nan 0.000 0.440 386 E N 1.907 122.118 120.200 0.018 0.000 2.351 386 E HA 0.440 4.790 4.350 0.000 0.000 0.266 386 E C 1.238 177.846 176.600 0.015 0.000 1.031 386 E CA 0.730 57.141 56.400 0.017 0.000 0.911 386 E CB 0.235 29.945 29.700 0.016 0.000 0.986 386 E HN 0.815 nan 8.360 nan 0.000 0.446 387 G N 3.975 112.784 108.800 0.015 0.000 2.225 387 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 387 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 387 G C -0.184 174.723 174.900 0.013 0.000 1.060 387 G CA 0.587 45.694 45.100 0.013 0.000 0.833 387 G HN 0.486 nan 8.290 nan 0.000 0.498 388 K N 0.000 120.409 120.400 0.015 0.000 2.780 388 K HA 0.000 4.320 4.320 0.000 0.000 0.191 388 K CA 0.000 56.296 56.287 0.015 0.000 0.838 388 K CB 0.000 32.510 32.500 0.016 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543