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 3a16_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ VVMGYLGVQF DATA SEQUENCE RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY ENLIVVGYWK DATA SEQUENCE DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE QFETLYAFQE DATA SEQUENCE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS GELRVIAGDP DATA SEQUENCE AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP TLQSGMDFLR DATA SEQUENCE DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE RWSESHPTHL DATA SEQUENCE RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG TGMLRDAVTI DATA SEQUENCE AEH 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 E N 1.115 121.313 120.200 -0.002 0.000 2.418 2 E HA 0.244 4.594 4.350 0.000 0.000 0.261 2 E C -0.443 176.161 176.600 0.007 0.000 1.070 2 E CA 0.088 56.492 56.400 0.007 0.000 0.931 2 E CB 1.252 30.963 29.700 0.018 0.000 0.954 2 E HN 0.435 nan 8.360 nan 0.000 0.439 3 S N 0.715 116.420 115.700 0.009 0.000 2.565 3 S HA 0.380 4.850 4.470 0.000 0.000 0.290 3 S C 0.783 175.385 174.600 0.003 0.000 1.150 3 S CA -0.092 58.113 58.200 0.009 0.000 1.058 3 S CB 1.514 64.715 63.200 0.002 0.000 1.032 3 S HN 0.564 nan 8.310 nan 0.000 0.510 4 A N 4.387 127.207 122.820 0.000 0.000 2.019 4 A HA 0.139 4.459 4.320 0.000 0.000 0.219 4 A C 0.809 178.370 177.584 -0.038 0.000 1.164 4 A CA 0.882 52.910 52.037 -0.016 0.000 0.644 4 A CB -0.722 18.263 19.000 -0.024 0.000 0.805 4 A HN 0.812 nan 8.150 nan 0.000 0.449 5 I N 0.852 121.396 120.570 -0.043 0.000 2.352 5 I HA 0.286 4.456 4.170 0.000 0.000 0.290 5 I C 1.181 177.254 176.117 -0.074 0.000 1.036 5 I CA -0.430 60.824 61.300 -0.077 0.000 1.336 5 I CB 0.985 38.941 38.000 -0.073 0.000 1.407 5 I HN 0.219 nan 8.210 nan 0.000 0.497 6 G N 4.258 112.995 108.800 -0.104 0.000 2.391 6 G HA2 -0.057 3.903 3.960 0.000 0.000 0.234 6 G HA3 -0.057 3.903 3.960 0.000 0.000 0.234 6 G C 0.757 175.609 174.900 -0.080 0.000 1.284 6 G CA -0.241 44.819 45.100 -0.067 0.000 0.873 6 G HN 0.858 nan 8.290 nan 0.000 0.549 7 E N 0.471 120.682 120.200 0.018 0.000 2.086 7 E HA -0.291 4.059 4.350 0.000 0.000 0.200 7 E C 2.057 178.669 176.600 0.020 0.000 1.012 7 E CA 1.736 58.151 56.400 0.025 0.000 0.812 7 E CB -0.099 29.635 29.700 0.056 0.000 0.743 7 E HN 0.829 nan 8.360 nan 0.000 0.453 8 H N -0.423 118.640 119.070 -0.013 0.000 2.524 8 H HA -0.041 4.515 4.556 0.000 0.000 0.282 8 H C 1.768 177.086 175.328 -0.016 0.000 1.016 8 H CA 0.717 56.758 56.048 -0.011 0.000 1.270 8 H CB -0.189 29.568 29.762 -0.008 0.000 1.394 8 H HN 0.237 nan 8.280 nan 0.000 0.568 9 L N 0.643 121.553 121.223 -0.522 0.000 2.585 9 L HA 0.134 4.474 4.340 0.000 0.000 0.226 9 L C 0.636 177.395 176.870 -0.184 0.000 1.113 9 L CA -0.049 54.556 54.840 -0.391 0.000 0.876 9 L CB 0.110 41.881 42.059 -0.479 0.000 1.072 9 L HN 0.093 nan 8.230 nan 0.000 0.468 10 Q N 0.569 120.292 119.800 -0.128 0.000 2.352 10 Q HA 0.307 4.647 4.340 0.000 0.000 0.260 10 Q C -0.433 175.534 176.000 -0.054 0.000 0.976 10 Q CA -0.060 55.699 55.803 -0.074 0.000 0.881 10 Q CB 1.476 30.185 28.738 -0.048 0.000 1.235 10 Q HN 0.421 nan 8.270 nan 0.000 0.419 11 C N -0.063 119.209 119.300 -0.047 0.000 3.318 11 C HA 0.646 5.106 4.460 0.000 0.000 0.322 11 C C -2.846 172.124 174.990 -0.034 0.000 1.398 11 C CA -2.290 56.707 59.018 -0.036 0.000 1.339 11 C CB 0.335 28.052 27.740 -0.039 0.000 1.668 11 C HN 0.596 nan 8.230 nan 0.000 0.462 12 P HA 0.259 nan 4.420 nan 0.000 0.263 12 P C -0.338 176.940 177.300 -0.037 0.000 1.195 12 P CA 0.594 63.679 63.100 -0.026 0.000 0.762 12 P CB 0.268 31.957 31.700 -0.019 0.000 0.799 13 R N 1.623 122.099 120.500 -0.041 0.000 2.490 13 R HA 0.299 4.639 4.340 0.000 0.000 0.278 13 R C 0.934 177.199 176.300 -0.057 0.000 1.069 13 R CA 0.078 56.144 56.100 -0.057 0.000 1.080 13 R CB 0.490 30.756 30.300 -0.057 0.000 1.030 13 R HN 0.478 nan 8.270 nan 0.000 0.491 14 T N 0.374 114.878 114.554 -0.082 0.000 2.964 14 T HA 0.225 4.575 4.350 0.000 0.000 0.249 14 T C 0.597 175.229 174.700 -0.114 0.000 1.000 14 T CA -0.097 61.956 62.100 -0.077 0.000 0.992 14 T CB 0.389 69.217 68.868 -0.067 0.000 1.087 14 T HN 0.223 nan 8.240 nan 0.000 0.489 15 L N 2.780 123.889 121.223 -0.190 0.000 2.325 15 L HA 0.652 4.992 4.340 0.000 0.000 0.278 15 L C 0.242 177.010 176.870 -0.169 0.000 1.023 15 L CA -0.925 53.756 54.840 -0.265 0.000 0.811 15 L CB 1.791 43.517 42.059 -0.555 0.000 1.249 15 L HN 0.175 nan 8.230 nan 0.000 0.431 16 T N -1.012 113.470 114.554 -0.120 0.000 2.940 16 T HA 0.592 4.942 4.350 0.000 0.000 0.288 16 T C 0.064 174.736 174.700 -0.048 0.000 1.045 16 T CA -1.045 61.015 62.100 -0.066 0.000 1.018 16 T CB 1.729 70.576 68.868 -0.035 0.000 1.151 16 T HN 0.463 nan 8.240 nan 0.000 0.529 17 R N -0.038 120.443 120.500 -0.031 0.000 2.652 17 R HA 0.402 4.742 4.340 0.000 0.000 0.271 17 R C 1.583 177.866 176.300 -0.029 0.000 1.129 17 R CA -0.652 55.439 56.100 -0.015 0.000 1.200 17 R CB 0.383 30.672 30.300 -0.018 0.000 1.146 17 R HN 0.855 nan 8.270 nan 0.000 0.581 18 R N -0.693 119.780 120.500 -0.045 0.000 2.397 18 R HA 0.136 4.476 4.340 0.000 0.000 0.241 18 R C -0.097 176.083 176.300 -0.199 0.000 0.914 18 R CA -0.115 55.943 56.100 -0.070 0.000 1.071 18 R CB 0.235 30.536 30.300 0.002 0.000 1.116 18 R HN 0.337 nan 8.270 nan 0.000 0.524 19 V N -1.035 118.690 119.914 -0.315 0.000 2.715 19 V HA 0.657 4.777 4.120 0.000 0.000 0.310 19 V C -2.531 173.451 176.094 -0.186 0.000 1.054 19 V CA -2.836 59.237 62.300 -0.378 0.000 0.928 19 V CB 1.617 32.953 31.823 -0.812 0.000 1.007 19 V HN -0.016 nan 8.190 nan 0.000 0.437 20 P HA 0.270 nan 4.420 nan 0.000 0.272 20 P C -0.193 177.095 177.300 -0.020 0.000 1.230 20 P CA -0.073 62.997 63.100 -0.050 0.000 0.788 20 P CB 0.752 32.434 31.700 -0.030 0.000 0.949 21 D N 0.087 120.481 120.400 -0.009 0.000 2.378 21 D HA -0.066 4.574 4.640 0.000 0.000 0.227 21 D C 1.480 177.789 176.300 0.015 0.000 1.012 21 D CA 0.922 54.926 54.000 0.008 0.000 0.905 21 D CB -0.283 40.517 40.800 -0.000 0.000 0.895 21 D HN 0.482 nan 8.370 nan 0.000 0.532 22 T N -2.571 111.990 114.554 0.013 0.000 3.088 22 T HA -0.114 4.236 4.350 0.000 0.000 0.259 22 T C 1.027 175.727 174.700 0.000 0.000 1.122 22 T CA -0.373 61.726 62.100 -0.001 0.000 1.095 22 T CB -0.491 68.371 68.868 -0.009 0.000 0.930 22 T HN 0.067 nan 8.240 nan 0.000 0.508 23 Y N 3.296 123.540 120.300 -0.093 0.000 2.810 23 Y HA 0.279 4.828 4.550 -0.002 0.000 0.332 23 Y C -0.351 175.488 175.900 -0.101 0.000 1.243 23 Y CA 0.222 58.252 58.100 -0.117 0.000 1.537 23 Y CB 0.187 38.539 38.460 -0.181 0.000 1.265 23 Y HN 0.040 nan 8.280 nan 0.000 0.572 24 T N 9.133 123.125 114.554 -0.936 0.000 2.881 24 T HA 0.303 4.653 4.350 0.000 0.000 0.291 24 T C -2.739 171.278 174.700 -1.140 0.000 0.990 24 T CA -1.364 60.258 62.100 -0.795 0.000 0.976 24 T CB 1.402 70.033 68.868 -0.394 0.000 0.970 24 T HN 0.451 nan 8.240 nan 0.000 0.438 25 P HA 0.187 nan 4.420 nan 0.000 0.269 25 P C -1.947 175.038 177.300 -0.525 0.000 1.209 25 P CA -1.126 61.514 63.100 -0.766 0.000 0.776 25 P CB 0.477 31.673 31.700 -0.840 0.000 0.876 26 P HA 0.075 nan 4.420 nan 0.000 0.236 26 P C -0.155 177.106 177.300 -0.065 0.000 1.177 26 P CA 0.830 63.820 63.100 -0.184 0.000 0.773 26 P CB -0.022 31.694 31.700 0.026 0.000 0.878 27 F N -2.301 117.578 119.950 -0.117 0.000 2.668 27 F HA 0.746 5.272 4.527 -0.001 0.000 0.309 27 F C -3.259 172.512 175.800 -0.048 0.000 1.117 27 F CA -3.367 54.576 58.000 -0.095 0.000 0.951 27 F CB 0.079 38.987 39.000 -0.153 0.000 1.323 27 F HN -0.415 nan 8.300 nan 0.000 0.451 28 P HA 0.382 nan 4.420 nan 0.000 0.280 28 P C -1.046 175.868 177.300 -0.643 0.000 1.244 28 P CA -0.082 62.786 63.100 -0.387 0.000 0.784 28 P CB 1.336 32.762 31.700 -0.457 0.000 0.913 29 M N 2.020 121.007 119.600 -1.022 0.000 2.593 29 M HA 0.480 4.960 4.480 0.000 0.000 0.290 29 M C -0.805 174.977 176.300 -0.863 0.000 1.244 29 M CA -0.325 54.444 55.300 -0.886 0.000 0.857 29 M CB 2.445 34.493 32.600 -0.920 0.000 1.738 29 M HN 0.424 nan 8.290 nan 0.000 0.461 30 W N 1.132 122.356 121.300 -0.127 0.000 2.902 30 W HA 0.773 5.434 4.660 0.001 0.000 0.346 30 W C -0.594 175.925 176.519 0.000 0.000 1.139 30 W CA -0.824 56.487 57.345 -0.056 0.000 1.139 30 W CB 1.695 31.125 29.460 -0.050 0.000 1.439 30 W HN 0.550 nan 8.180 nan 0.000 0.558 31 V N -0.851 119.215 119.914 0.253 0.000 3.074 31 V HA 0.927 5.047 4.120 0.000 0.000 0.314 31 V C 0.011 176.251 176.094 0.242 0.000 1.117 31 V CA -0.900 61.540 62.300 0.234 0.000 1.014 31 V CB 1.064 32.932 31.823 0.076 0.000 1.057 31 V HN 0.626 nan 8.190 nan 0.000 0.438 32 G N 1.843 110.829 108.800 0.310 0.000 2.441 32 G HA2 0.514 4.474 3.960 0.000 0.000 0.243 32 G HA3 0.514 4.474 3.960 0.000 0.000 0.243 32 G C -0.253 174.713 174.900 0.110 0.000 1.281 32 G CA -0.537 44.666 45.100 0.171 0.000 0.854 32 G HN 0.738 nan 8.290 nan 0.000 0.560 33 R N 0.228 120.765 120.500 0.062 0.000 2.637 33 R HA 0.745 5.085 4.340 0.000 0.000 0.291 33 R C -0.500 175.835 176.300 0.060 0.000 0.963 33 R CA -0.590 55.546 56.100 0.059 0.000 0.901 33 R CB 2.070 32.394 30.300 0.041 0.000 1.160 33 R HN 0.729 nan 8.270 nan 0.000 0.457 34 A N 1.743 124.614 122.820 0.086 0.000 2.574 34 A HA 0.417 4.737 4.320 0.000 0.000 0.297 34 A C -0.929 176.701 177.584 0.076 0.000 1.062 34 A CA -0.892 51.190 52.037 0.075 0.000 0.686 34 A CB 1.416 20.478 19.000 0.104 0.000 1.285 34 A HN 0.722 nan 8.150 nan 0.000 0.403 35 D N 0.229 120.603 120.400 -0.043 0.000 2.425 35 D HA 0.211 4.851 4.640 0.000 0.000 0.274 35 D C 0.501 176.486 176.300 -0.526 0.000 1.242 35 D CA 0.346 54.199 54.000 -0.245 0.000 1.060 35 D CB 0.172 40.875 40.800 -0.163 0.000 1.112 35 D HN 0.458 nan 8.370 nan 0.000 0.561 36 D N -1.620 118.343 120.400 -0.728 0.000 2.378 36 D HA 0.001 4.641 4.640 0.000 0.000 0.227 36 D C 1.545 177.746 176.300 -0.165 0.000 1.012 36 D CA 0.712 54.376 54.000 -0.561 0.000 0.905 36 D CB -0.532 40.049 40.800 -0.364 0.000 0.895 36 D HN 0.402 nan 8.370 nan 0.000 0.532 37 A N 0.092 122.840 122.820 -0.119 0.000 1.968 37 A HA 0.062 4.382 4.320 0.000 0.000 0.217 37 A C 1.277 178.869 177.584 0.014 0.000 1.169 37 A CA 0.150 52.165 52.037 -0.035 0.000 0.638 37 A CB -0.442 18.540 19.000 -0.029 0.000 0.812 37 A HN 0.300 nan 8.150 nan 0.000 0.446 38 L N 0.897 122.137 121.223 0.029 0.000 2.356 38 L HA 0.224 4.564 4.340 0.000 0.000 0.282 38 L C 0.882 177.832 176.870 0.134 0.000 1.132 38 L CA 0.162 55.060 54.840 0.098 0.000 0.923 38 L CB 0.453 42.588 42.059 0.127 0.000 1.278 38 L HN 0.397 nan 8.230 nan 0.000 0.436 39 Q N 2.131 122.005 119.800 0.124 0.000 2.304 39 Q HA 0.161 4.501 4.340 0.000 0.000 0.204 39 Q C 0.095 176.187 176.000 0.154 0.000 0.936 39 Q CA 0.453 56.333 55.803 0.128 0.000 0.878 39 Q CB 0.569 29.364 28.738 0.095 0.000 0.983 39 Q HN 0.646 nan 8.270 nan 0.000 0.516 40 Q N 0.857 120.759 119.800 0.170 0.000 2.313 40 Q HA 0.340 4.680 4.340 0.000 0.000 0.255 40 Q C -1.454 174.670 176.000 0.207 0.000 0.944 40 Q CA -0.518 55.405 55.803 0.200 0.000 0.881 40 Q CB 2.146 30.974 28.738 0.150 0.000 1.375 40 Q HN 0.117 nan 8.270 nan 0.000 0.422 41 V N 0.369 120.442 119.914 0.264 0.000 3.109 41 V HA 0.833 4.953 4.120 0.000 0.000 0.317 41 V C -0.444 175.765 176.094 0.191 0.000 1.074 41 V CA -0.495 61.942 62.300 0.228 0.000 1.033 41 V CB 1.759 33.711 31.823 0.215 0.000 1.111 41 V HN 0.468 nan 8.190 nan 0.000 0.458 42 V N 2.994 123.024 119.914 0.193 0.000 2.531 42 V HA 0.514 4.634 4.120 0.000 0.000 0.301 42 V C -0.220 175.973 176.094 0.164 0.000 1.034 42 V CA -0.364 62.015 62.300 0.131 0.000 0.865 42 V CB 1.476 33.301 31.823 0.003 0.000 0.995 42 V HN 0.934 nan 8.190 nan 0.000 0.424 43 M N 4.057 123.690 119.600 0.055 0.000 2.066 43 M HA 0.600 5.080 4.480 0.000 0.000 0.340 43 M C 0.386 176.670 176.300 -0.027 0.000 1.053 43 M CA -0.087 55.143 55.300 -0.118 0.000 0.983 43 M CB 1.689 34.295 32.600 0.010 0.000 1.520 43 M HN 0.759 nan 8.290 nan 0.000 0.428 44 G N 3.198 111.966 108.800 -0.054 0.000 2.588 44 G HA2 0.537 4.497 3.960 0.000 0.000 0.312 44 G HA3 0.537 4.497 3.960 0.000 0.000 0.312 44 G C -1.526 173.392 174.900 0.030 0.000 1.257 44 G CA -0.265 44.888 45.100 0.087 0.000 0.994 44 G HN 0.564 nan 8.290 nan 0.000 0.498 45 Y N 2.358 122.737 120.300 0.132 0.000 2.425 45 Y HA 0.405 4.955 4.550 -0.000 0.000 0.347 45 Y C -0.067 175.943 175.900 0.184 0.000 0.976 45 Y CA -0.818 57.407 58.100 0.208 0.000 1.190 45 Y CB 1.563 40.214 38.460 0.319 0.000 1.136 45 Y HN 0.214 nan 8.280 nan 0.000 0.517 46 L N 3.718 125.064 121.223 0.205 0.000 2.298 46 L HA 0.663 5.003 4.340 0.000 0.000 0.284 46 L C 0.475 177.263 176.870 -0.137 0.000 1.013 46 L CA -0.466 54.398 54.840 0.040 0.000 0.824 46 L CB 1.340 43.437 42.059 0.063 0.000 1.221 46 L HN 0.713 nan 8.230 nan 0.000 0.418 47 G N 2.610 111.046 108.800 -0.607 0.000 2.453 47 G HA2 0.699 4.659 3.960 0.000 0.000 0.323 47 G HA3 0.699 4.659 3.960 0.000 0.000 0.323 47 G C -1.527 173.082 174.900 -0.485 0.000 1.198 47 G CA -0.482 44.002 45.100 -1.027 0.000 0.959 47 G HN 0.271 nan 8.290 nan 0.000 0.482 48 V N 0.720 120.544 119.914 -0.150 0.000 2.531 48 V HA 0.531 4.651 4.120 0.000 0.000 0.301 48 V C -0.287 175.896 176.094 0.149 0.000 1.034 48 V CA -0.736 61.586 62.300 0.037 0.000 0.865 48 V CB 1.469 33.383 31.823 0.152 0.000 0.995 48 V HN 0.851 nan 8.190 nan 0.000 0.424 49 Q N 4.345 124.232 119.800 0.144 0.000 2.353 49 Q HA 0.807 5.147 4.340 0.000 0.000 0.268 49 Q C -1.721 174.498 176.000 0.365 0.000 1.045 49 Q CA -0.577 55.389 55.803 0.272 0.000 0.811 49 Q CB 2.366 31.268 28.738 0.274 0.000 1.305 49 Q HN 0.760 nan 8.270 nan 0.000 0.447 50 F N 0.330 120.382 119.950 0.171 0.000 2.713 50 F HA 0.586 5.113 4.527 0.000 0.000 0.311 50 F C -0.654 175.197 175.800 0.085 0.000 1.141 50 F CA -0.974 57.108 58.000 0.137 0.000 0.939 50 F CB 1.269 40.295 39.000 0.044 0.000 1.325 50 F HN 0.531 nan 8.300 nan 0.000 0.453 51 R N -0.468 120.001 120.500 -0.052 0.000 2.492 51 R HA 0.184 4.524 4.340 0.000 0.000 0.219 51 R C -0.999 175.217 176.300 -0.140 0.000 0.886 51 R CA 0.142 56.006 56.100 -0.392 0.000 1.003 51 R CB 0.339 30.096 30.300 -0.905 0.000 1.345 51 R HN 0.779 nan 8.270 nan 0.000 0.631 52 D N 1.033 121.470 120.400 0.061 0.000 2.210 52 D HA 0.012 4.652 4.640 0.000 0.000 0.249 52 D C 0.800 177.217 176.300 0.195 0.000 1.078 52 D CA -0.017 54.031 54.000 0.081 0.000 0.875 52 D CB 1.906 42.739 40.800 0.056 0.000 1.175 52 D HN -0.043 nan 8.370 nan 0.000 0.440 53 E N 1.540 121.816 120.200 0.127 0.000 2.171 53 E HA -0.229 4.121 4.350 0.000 0.000 0.197 53 E C 1.145 177.799 176.600 0.090 0.000 0.997 53 E CA 1.458 57.942 56.400 0.141 0.000 0.810 53 E CB 0.055 29.799 29.700 0.075 0.000 0.738 53 E HN 0.503 nan 8.360 nan 0.000 0.467 54 D N -0.286 120.147 120.400 0.055 0.000 2.371 54 D HA -0.167 4.473 4.640 0.000 0.000 0.221 54 D C 1.307 177.597 176.300 -0.017 0.000 0.986 54 D CA 0.718 54.727 54.000 0.015 0.000 0.899 54 D CB -0.306 40.502 40.800 0.013 0.000 0.902 54 D HN 0.381 nan 8.370 nan 0.000 0.530 55 Q N -0.387 119.409 119.800 -0.007 0.000 2.398 55 Q HA 0.093 4.433 4.340 0.000 0.000 0.204 55 Q C 2.112 177.843 176.000 -0.449 0.000 0.932 55 Q CA -0.087 55.644 55.803 -0.120 0.000 0.916 55 Q CB 0.233 28.989 28.738 0.031 0.000 1.024 55 Q HN 0.243 nan 8.270 nan 0.000 0.504 56 R N 1.035 121.275 120.500 -0.432 0.000 2.083 56 R HA -0.147 4.193 4.340 0.000 0.000 0.237 56 R C -0.838 175.247 176.300 -0.358 0.000 1.137 56 R CA 1.602 57.353 56.100 -0.582 0.000 0.951 56 R CB -0.755 29.459 30.300 -0.143 0.000 0.851 56 R HN 0.152 nan 8.270 nan 0.000 0.434 57 P HA -0.115 nan 4.420 nan 0.000 0.215 57 P C 0.852 178.080 177.300 -0.121 0.000 1.157 57 P CA 2.021 65.047 63.100 -0.124 0.000 0.868 57 P CB -0.116 31.538 31.700 -0.075 0.000 0.788 58 A N -0.194 122.548 122.820 -0.130 0.000 1.933 58 A HA -0.099 4.221 4.320 0.000 0.000 0.218 58 A C 2.315 179.851 177.584 -0.079 0.000 1.175 58 A CA 2.090 54.083 52.037 -0.072 0.000 0.628 58 A CB -1.566 17.405 19.000 -0.049 0.000 0.814 58 A HN 0.202 nan 8.150 nan 0.000 0.444 59 A N -0.313 122.358 122.820 -0.249 0.000 1.898 59 A HA 0.029 4.349 4.320 0.000 0.000 0.216 59 A C 2.146 179.675 177.584 -0.093 0.000 1.181 59 A CA 1.360 53.256 52.037 -0.235 0.000 0.620 59 A CB -0.565 18.015 19.000 -0.699 0.000 0.819 59 A HN 0.452 nan 8.150 nan 0.000 0.442 60 L N -0.988 120.155 121.223 -0.132 0.000 2.083 60 L HA -0.223 4.117 4.340 0.000 0.000 0.209 60 L C 2.841 179.699 176.870 -0.020 0.000 1.083 60 L CA 1.631 56.440 54.840 -0.053 0.000 0.752 60 L CB -0.385 41.634 42.059 -0.067 0.000 0.899 60 L HN 0.451 nan 8.230 nan 0.000 0.433 61 Q N 0.204 119.995 119.800 -0.014 0.000 2.079 61 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 61 Q C 2.202 178.236 176.000 0.057 0.000 0.974 61 Q CA 1.970 57.782 55.803 0.015 0.000 0.840 61 Q CB -0.244 28.508 28.738 0.024 0.000 0.898 61 Q HN 0.428 nan 8.270 nan 0.000 0.430 62 A N 0.444 123.340 122.820 0.127 0.000 1.883 62 A HA -0.224 4.096 4.320 0.000 0.000 0.217 62 A C 2.189 179.831 177.584 0.097 0.000 1.186 62 A CA 1.830 54.020 52.037 0.254 0.000 0.624 62 A CB -0.788 18.500 19.000 0.480 0.000 0.822 62 A HN 0.592 nan 8.150 nan 0.000 0.444 63 M N -0.910 118.725 119.600 0.058 0.000 2.108 63 M HA -0.215 4.265 4.480 0.000 0.000 0.261 63 M C 2.330 178.564 176.300 -0.109 0.000 1.066 63 M CA 1.821 57.106 55.300 -0.025 0.000 1.107 63 M CB -0.199 32.409 32.600 0.013 0.000 1.356 63 M HN 0.406 nan 8.290 nan 0.000 0.406 64 R N 0.016 120.471 120.500 -0.075 0.000 2.092 64 R HA -0.139 4.201 4.340 0.000 0.000 0.231 64 R C 1.631 177.843 176.300 -0.146 0.000 1.119 64 R CA 1.633 57.675 56.100 -0.096 0.000 0.970 64 R CB -0.387 29.882 30.300 -0.053 0.000 0.864 64 R HN 0.447 nan 8.270 nan 0.000 0.440 65 D N 0.669 120.981 120.400 -0.147 0.000 2.117 65 D HA -0.142 4.498 4.640 0.000 0.000 0.197 65 D C 1.848 177.904 176.300 -0.406 0.000 0.987 65 D CA 1.126 54.986 54.000 -0.233 0.000 0.829 65 D CB -0.150 40.532 40.800 -0.196 0.000 0.961 65 D HN 0.217 nan 8.370 nan 0.000 0.460 66 I N 0.274 120.557 120.570 -0.478 0.000 2.202 66 I HA -0.214 3.956 4.170 0.000 0.000 0.242 66 I C 2.342 178.057 176.117 -0.670 0.000 1.091 66 I CA 0.595 61.542 61.300 -0.589 0.000 1.368 66 I CB -0.150 37.531 38.000 -0.531 0.000 1.058 66 I HN -0.107 nan 8.210 nan 0.000 0.410 67 V N 1.077 120.644 119.914 -0.579 0.000 2.407 67 V HA -0.276 3.844 4.120 0.000 0.000 0.248 67 V C 2.703 178.614 176.094 -0.304 0.000 1.055 67 V CA 1.881 63.832 62.300 -0.581 0.000 1.049 67 V CB -1.022 30.593 31.823 -0.347 0.000 0.662 67 V HN 0.495 nan 8.190 nan 0.000 0.455 68 A N 0.630 123.327 122.820 -0.204 0.000 1.933 68 A HA -0.079 4.241 4.320 0.000 0.000 0.218 68 A C 2.375 179.947 177.584 -0.020 0.000 1.175 68 A CA 1.793 53.773 52.037 -0.095 0.000 0.628 68 A CB -1.035 17.909 19.000 -0.093 0.000 0.814 68 A HN 0.538 nan 8.150 nan 0.000 0.444 69 G N -1.825 106.962 108.800 -0.022 0.000 2.471 69 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 69 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 69 G C 1.116 176.357 174.900 0.569 0.000 1.125 69 G CA 0.645 45.853 45.100 0.179 0.000 0.775 69 G HN 0.379 nan 8.290 nan 0.000 0.548 70 F N 1.280 121.284 119.950 0.090 0.000 2.502 70 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 70 F C 1.889 177.646 175.800 -0.071 0.000 1.111 70 F CA -0.032 57.916 58.000 -0.088 0.000 1.445 70 F CB -0.006 38.742 39.000 -0.421 0.000 1.081 70 F HN 0.109 nan 8.300 nan 0.000 0.558 71 D N -0.097 120.402 120.400 0.165 0.000 2.249 71 D HA 0.025 4.665 4.640 0.000 0.000 0.205 71 D C 1.106 177.476 176.300 0.117 0.000 0.962 71 D CA 0.377 54.432 54.000 0.092 0.000 0.860 71 D CB 0.065 40.899 40.800 0.056 0.000 0.955 71 D HN 0.098 nan 8.370 nan 0.000 0.505 72 L N 1.416 122.751 121.223 0.188 0.000 2.482 72 L HA 0.121 4.461 4.340 0.000 0.000 0.273 72 L C -1.863 175.133 176.870 0.210 0.000 1.228 72 L CA -1.527 53.420 54.840 0.178 0.000 0.827 72 L CB -0.608 41.557 42.059 0.177 0.000 1.099 72 L HN -0.213 nan 8.230 nan 0.000 0.494 73 P HA -0.078 nan 4.420 nan 0.000 0.263 73 P C -0.351 177.103 177.300 0.257 0.000 1.175 73 P CA 0.537 63.728 63.100 0.153 0.000 0.761 73 P CB 0.203 31.966 31.700 0.105 0.000 0.794 74 D N -0.063 120.467 120.400 0.217 0.000 3.076 74 D HA -0.132 4.508 4.640 0.000 0.000 0.218 74 D C 0.887 177.403 176.300 0.360 0.000 1.156 74 D CA 1.546 55.715 54.000 0.282 0.000 0.921 74 D CB -1.512 39.464 40.800 0.294 0.000 1.113 74 D HN 0.593 nan 8.370 nan 0.000 0.418 75 G N 0.845 109.758 108.800 0.189 0.000 2.699 75 G HA2 0.341 4.301 3.960 0.000 0.000 0.246 75 G HA3 0.341 4.301 3.960 0.000 0.000 0.246 75 G C -2.098 172.387 174.900 -0.691 0.000 1.219 75 G CA -0.587 44.346 45.100 -0.278 0.000 0.866 75 G HN 0.045 nan 8.290 nan 0.000 0.572 76 P HA 0.213 nan 4.420 nan 0.000 0.274 76 P C 0.494 177.284 177.300 -0.850 0.000 1.231 76 P CA 0.208 62.127 63.100 -1.968 0.000 0.790 76 P CB 1.432 31.584 31.700 -2.580 0.000 0.951 77 A N 1.474 123.960 122.820 -0.556 0.000 2.014 77 A HA -0.079 4.241 4.320 0.000 0.000 0.218 77 A C 0.899 178.416 177.584 -0.112 0.000 1.163 77 A CA 1.586 53.482 52.037 -0.235 0.000 0.652 77 A CB -0.950 17.970 19.000 -0.132 0.000 0.808 77 A HN 0.777 nan 8.150 nan 0.000 0.449 78 H N -1.185 117.725 119.070 -0.268 0.000 3.012 78 H HA 0.593 5.149 4.556 -0.000 0.000 0.367 78 H C -0.933 174.357 175.328 -0.064 0.000 1.211 78 H CA -0.575 55.384 56.048 -0.149 0.000 1.139 78 H CB 1.190 30.857 29.762 -0.159 0.000 1.838 78 H HN 0.392 nan 8.280 nan 0.000 0.550 79 H N 1.191 119.744 119.070 -0.861 0.000 3.042 79 H HA 0.482 5.038 4.556 0.000 0.000 0.346 79 H C -1.827 173.221 175.328 -0.466 0.000 1.294 79 H CA -0.745 55.020 56.048 -0.472 0.000 1.141 79 H CB 1.901 31.604 29.762 -0.099 0.000 1.872 79 H HN 0.758 nan 8.280 nan 0.000 0.541 80 D N 1.159 121.484 120.400 -0.125 0.000 2.596 80 D HA 0.540 5.180 4.640 0.000 0.000 0.262 80 D C -1.182 175.227 176.300 0.182 0.000 1.210 80 D CA -0.863 53.123 54.000 -0.022 0.000 0.873 80 D CB 1.997 42.833 40.800 0.059 0.000 1.408 80 D HN 0.497 nan 8.370 nan 0.000 0.441 81 L N 0.298 121.626 121.223 0.175 0.000 2.346 81 L HA 0.775 5.115 4.340 0.000 0.000 0.276 81 L C -0.195 176.796 176.870 0.201 0.000 1.006 81 L CA -0.700 54.249 54.840 0.181 0.000 0.817 81 L CB 2.006 44.146 42.059 0.136 0.000 1.272 81 L HN 0.778 nan 8.230 nan 0.000 0.421 82 T N -2.520 112.163 114.554 0.215 0.000 2.901 82 T HA 0.485 4.835 4.350 0.000 0.000 0.293 82 T C -1.105 173.771 174.700 0.293 0.000 1.084 82 T CA -0.733 61.491 62.100 0.208 0.000 1.008 82 T CB 2.235 71.145 68.868 0.070 0.000 1.170 82 T HN 0.653 nan 8.240 nan 0.000 0.509 83 H N 1.392 120.599 119.070 0.228 0.000 2.637 83 H HA 0.510 5.066 4.556 -0.000 0.000 0.363 83 H C -1.278 174.226 175.328 0.293 0.000 1.131 83 H CA -0.492 55.714 56.048 0.263 0.000 1.183 83 H CB 1.877 31.827 29.762 0.313 0.000 1.637 83 H HN 1.045 nan 8.280 nan 0.000 0.531 84 H N 3.901 122.680 119.070 -0.485 0.000 3.037 84 H HA 0.328 4.884 4.556 0.000 0.000 0.355 84 H C -1.478 173.606 175.328 -0.408 0.000 1.263 84 H CA -0.882 54.957 56.048 -0.349 0.000 1.129 84 H CB 1.293 30.996 29.762 -0.097 0.000 1.861 84 H HN 0.473 nan 8.280 nan 0.000 0.546 85 I N 2.855 123.318 120.570 -0.179 0.000 2.336 85 I HA 0.119 4.289 4.170 0.000 0.000 0.292 85 I C -0.089 176.057 176.117 0.048 0.000 0.991 85 I CA -0.677 60.544 61.300 -0.130 0.000 1.227 85 I CB 1.375 39.365 38.000 -0.017 0.000 1.366 85 I HN 0.584 nan 8.210 nan 0.000 0.466 86 D N 4.369 124.790 120.400 0.035 0.000 2.433 86 D HA 0.014 4.654 4.640 0.000 0.000 0.255 86 D C 0.770 177.124 176.300 0.090 0.000 1.226 86 D CA -0.617 53.473 54.000 0.150 0.000 1.015 86 D CB 0.343 41.258 40.800 0.191 0.000 1.091 86 D HN 0.548 nan 8.370 nan 0.000 0.527 87 N N -0.578 118.165 118.700 0.072 0.000 2.571 87 N HA -0.154 4.586 4.740 0.000 0.000 0.189 87 N C 0.509 176.016 175.510 -0.005 0.000 1.154 87 N CA 0.660 53.727 53.050 0.028 0.000 0.907 87 N CB -0.175 38.318 38.487 0.010 0.000 0.977 87 N HN 0.346 nan 8.380 nan 0.000 0.449 88 Q N -0.770 119.019 119.800 -0.018 0.000 2.282 88 Q HA 0.241 4.581 4.340 0.000 0.000 0.206 88 Q C 0.788 176.800 176.000 0.020 0.000 0.878 88 Q CA 0.511 56.282 55.803 -0.054 0.000 0.944 88 Q CB 0.308 28.840 28.738 -0.343 0.000 1.100 88 Q HN 0.574 nan 8.270 nan 0.000 0.509 89 G N 0.673 109.476 108.800 0.005 0.000 2.141 89 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 89 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 89 G C -0.384 174.408 174.900 -0.180 0.000 0.982 89 G CA -0.154 44.897 45.100 -0.083 0.000 0.662 89 G HN 0.273 nan 8.290 nan 0.000 0.527 90 Y N 1.532 121.732 120.300 -0.167 0.000 2.316 90 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 90 Y C 1.054 176.779 175.900 -0.291 0.000 1.083 90 Y CA -0.494 57.491 58.100 -0.191 0.000 1.206 90 Y CB 0.745 39.179 38.460 -0.043 0.000 1.195 90 Y HN 0.227 nan 8.280 nan 0.000 0.497 91 E N 3.368 123.329 120.200 -0.399 0.000 2.331 91 E HA 0.212 4.562 4.350 0.000 0.000 0.272 91 E C -0.789 175.586 176.600 -0.376 0.000 1.036 91 E CA -0.495 55.584 56.400 -0.535 0.000 0.864 91 E CB 0.665 29.894 29.700 -0.785 0.000 1.035 91 E HN 0.586 nan 8.360 nan 0.000 0.408 92 N N 3.220 121.704 118.700 -0.359 0.000 2.461 92 N HA 0.263 5.003 4.740 0.000 0.000 0.284 92 N C -1.058 174.473 175.510 0.035 0.000 1.049 92 N CA -0.397 52.590 53.050 -0.105 0.000 0.889 92 N CB 1.614 39.974 38.487 -0.211 0.000 1.365 92 N HN 0.227 nan 8.380 nan 0.000 0.499 93 L N 3.525 124.870 121.223 0.203 0.000 2.264 93 L HA 0.590 4.930 4.340 0.000 0.000 0.289 93 L C -0.120 176.856 176.870 0.177 0.000 1.044 93 L CA -0.445 54.532 54.840 0.228 0.000 0.807 93 L CB 0.867 43.068 42.059 0.237 0.000 1.192 93 L HN 0.345 nan 8.230 nan 0.000 0.425 94 I N 3.818 124.524 120.570 0.226 0.000 2.436 94 I HA 0.359 4.529 4.170 0.000 0.000 0.289 94 I C -0.515 175.723 176.117 0.203 0.000 1.010 94 I CA -0.813 60.627 61.300 0.233 0.000 1.098 94 I CB 2.324 40.581 38.000 0.428 0.000 1.266 94 I HN 0.201 nan 8.210 nan 0.000 0.434 95 V N 6.831 126.817 119.914 0.120 0.000 2.370 95 V HA 0.310 4.430 4.120 0.000 0.000 0.279 95 V C -0.055 176.112 176.094 0.121 0.000 1.029 95 V CA -0.736 61.621 62.300 0.095 0.000 0.870 95 V CB 1.931 33.691 31.823 -0.105 0.000 0.984 95 V HN 0.487 nan 8.190 nan 0.000 0.451 96 V N 5.155 125.118 119.914 0.082 0.000 2.370 96 V HA 0.859 4.979 4.120 0.000 0.000 0.279 96 V C 0.548 176.525 176.094 -0.194 0.000 1.029 96 V CA 0.152 62.312 62.300 -0.232 0.000 0.870 96 V CB 1.274 32.762 31.823 -0.559 0.000 0.984 96 V HN 0.972 nan 8.190 nan 0.000 0.451 97 G N 5.307 113.880 108.800 -0.378 0.000 2.416 97 G HA2 0.606 4.566 3.960 0.000 0.000 0.329 97 G HA3 0.606 4.566 3.960 0.000 0.000 0.329 97 G C -1.755 172.648 174.900 -0.829 0.000 1.173 97 G CA -0.435 44.199 45.100 -0.777 0.000 0.929 97 G HN 0.662 nan 8.290 nan 0.000 0.475 98 Y N 0.628 120.561 120.300 -0.612 0.000 2.328 98 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 98 Y C -0.090 175.555 175.900 -0.424 0.000 0.960 98 Y CA -0.874 57.041 58.100 -0.308 0.000 1.134 98 Y CB 1.543 39.906 38.460 -0.161 0.000 1.166 98 Y HN 0.419 nan 8.280 nan 0.000 0.464 99 W N 3.386 124.628 121.300 -0.096 0.000 2.570 99 W HA 0.334 4.994 4.660 -0.000 0.000 0.337 99 W C 0.496 177.007 176.519 -0.013 0.000 1.067 99 W CA -0.904 56.378 57.345 -0.106 0.000 1.229 99 W CB 1.915 31.278 29.460 -0.161 0.000 1.355 99 W HN 0.568 nan 8.180 nan 0.000 0.555 100 K N 0.781 121.295 120.400 0.190 0.000 2.444 100 K HA -0.030 4.290 4.320 0.000 0.000 0.193 100 K C 0.147 176.834 176.600 0.145 0.000 1.024 100 K CA 0.611 56.982 56.287 0.140 0.000 1.077 100 K CB 0.315 32.864 32.500 0.082 0.000 0.833 100 K HN 0.407 nan 8.250 nan 0.000 0.517 101 D N -1.946 118.552 120.400 0.163 0.000 2.623 101 D HA -0.003 4.637 4.640 0.000 0.000 0.241 101 D C 0.606 176.956 176.300 0.083 0.000 1.241 101 D CA -0.549 53.522 54.000 0.117 0.000 0.788 101 D CB 1.321 42.176 40.800 0.091 0.000 1.413 101 D HN -0.289 nan 8.370 nan 0.000 0.429 102 V N 1.403 121.346 119.914 0.048 0.000 2.453 102 V HA -0.181 3.939 4.120 0.000 0.000 0.247 102 V C 2.639 178.725 176.094 -0.014 0.000 1.048 102 V CA 2.509 64.806 62.300 -0.004 0.000 1.049 102 V CB -0.775 31.046 31.823 -0.004 0.000 0.672 102 V HN 0.768 nan 8.190 nan 0.000 0.457 103 S N 1.066 116.777 115.700 0.019 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 2.196 176.837 174.600 0.068 0.000 1.026 103 S CA 1.656 59.884 58.200 0.047 0.000 0.981 103 S CB -0.696 62.530 63.200 0.044 0.000 0.818 103 S HN 0.718 nan 8.310 nan 0.000 0.472 104 S N 1.418 117.154 115.700 0.059 0.000 2.368 104 S HA -0.186 4.284 4.470 0.000 0.000 0.225 104 S C 2.131 176.722 174.600 -0.016 0.000 1.030 104 S CA 1.129 59.385 58.200 0.092 0.000 0.999 104 S CB -0.848 62.461 63.200 0.182 0.000 0.844 104 S HN 0.511 nan 8.310 nan 0.000 0.459 105 Q N 0.864 120.473 119.800 -0.318 0.000 2.119 105 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 105 Q C 2.064 177.885 176.000 -0.300 0.000 0.972 105 Q CA 2.143 57.428 55.803 -0.864 0.000 0.847 105 Q CB -0.572 27.401 28.738 -1.274 0.000 0.903 105 Q HN 0.884 nan 8.270 nan 0.000 0.433 106 H N 0.299 119.245 119.070 -0.208 0.000 2.357 106 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 106 H C 2.051 177.355 175.328 -0.041 0.000 1.082 106 H CA 1.901 57.883 56.048 -0.109 0.000 1.342 106 H CB 0.188 29.902 29.762 -0.080 0.000 1.389 106 H HN 0.118 nan 8.280 nan 0.000 0.511 107 R N -1.076 119.425 120.500 0.001 0.000 2.096 107 R HA -0.173 4.167 4.340 0.000 0.000 0.235 107 R C 2.058 178.357 176.300 -0.001 0.000 1.127 107 R CA 1.406 57.497 56.100 -0.015 0.000 0.968 107 R CB -0.513 29.830 30.300 0.071 0.000 0.861 107 R HN 0.464 nan 8.270 nan 0.000 0.440 108 W N 1.197 122.422 121.300 -0.126 0.000 2.378 108 W HA -0.129 4.531 4.660 0.000 0.000 0.313 108 W C 2.184 178.628 176.519 -0.124 0.000 1.197 108 W CA 1.613 58.913 57.345 -0.075 0.000 1.304 108 W CB -0.304 29.154 29.460 -0.002 0.000 1.148 108 W HN -0.124 nan 8.180 nan 0.000 0.494 109 S N -0.444 115.224 115.700 -0.053 0.000 2.399 109 S HA -0.208 4.262 4.470 0.000 0.000 0.231 109 S C 1.656 176.066 174.600 -0.317 0.000 1.022 109 S CA 1.994 60.041 58.200 -0.255 0.000 0.983 109 S CB -0.913 62.207 63.200 -0.133 0.000 0.803 109 S HN 0.507 nan 8.310 nan 0.000 0.480 110 T N 0.296 114.653 114.554 -0.327 0.000 3.081 110 T HA 0.140 4.490 4.350 0.000 0.000 0.250 110 T C 0.831 175.407 174.700 -0.206 0.000 1.100 110 T CA 0.181 62.111 62.100 -0.283 0.000 1.038 110 T CB -0.293 68.339 68.868 -0.393 0.000 0.962 110 T HN 0.345 nan 8.240 nan 0.000 0.516 111 S N 1.279 116.841 115.700 -0.230 0.000 2.562 111 S HA 0.146 4.616 4.470 0.000 0.000 0.281 111 S C 1.324 175.820 174.600 -0.172 0.000 1.333 111 S CA -0.259 57.832 58.200 -0.182 0.000 1.052 111 S CB 0.850 63.934 63.200 -0.193 0.000 0.884 111 S HN 0.243 nan 8.310 nan 0.000 0.506 112 T N 4.314 118.803 114.554 -0.109 0.000 2.620 112 T HA -0.099 4.251 4.350 0.000 0.000 0.267 112 T C -0.862 173.792 174.700 -0.076 0.000 1.044 112 T CA 2.204 64.259 62.100 -0.076 0.000 1.161 112 T CB -1.735 67.104 68.868 -0.048 0.000 0.862 112 T HN 0.633 nan 8.240 nan 0.000 0.438 113 P HA 0.002 nan 4.420 nan 0.000 0.216 113 P C 1.396 178.636 177.300 -0.100 0.000 1.150 113 P CA 0.809 63.861 63.100 -0.079 0.000 0.837 113 P CB -0.151 31.489 31.700 -0.099 0.000 0.786 114 I N -0.601 119.820 120.570 -0.248 0.000 2.277 114 I HA -0.069 4.101 4.170 0.000 0.000 0.243 114 I C 2.255 178.316 176.117 -0.094 0.000 1.094 114 I CA 1.349 62.442 61.300 -0.344 0.000 1.393 114 I CB -1.998 35.458 38.000 -0.906 0.000 1.078 114 I HN -0.109 nan 8.210 nan 0.000 0.417 115 A N 1.354 124.109 122.820 -0.109 0.000 1.930 115 A HA -0.171 4.149 4.320 0.000 0.000 0.217 115 A C 2.533 180.157 177.584 0.066 0.000 1.175 115 A CA 2.190 54.226 52.037 -0.001 0.000 0.627 115 A CB -0.814 18.152 19.000 -0.056 0.000 0.815 115 A HN 0.551 nan 8.150 nan 0.000 0.443 116 S N -2.122 113.599 115.700 0.035 0.000 2.402 116 S HA -0.207 4.263 4.470 0.000 0.000 0.229 116 S C 1.745 176.376 174.600 0.052 0.000 1.021 116 S CA 1.218 59.434 58.200 0.026 0.000 0.974 116 S CB -0.731 62.474 63.200 0.008 0.000 0.800 116 S HN 0.734 nan 8.310 nan 0.000 0.484 117 W N 1.424 122.687 121.300 -0.062 0.000 2.379 117 W HA 0.053 4.713 4.660 -0.000 0.000 0.307 117 W C 2.337 178.827 176.519 -0.049 0.000 1.200 117 W CA 1.201 58.505 57.345 -0.070 0.000 1.297 117 W CB -0.465 28.953 29.460 -0.071 0.000 1.140 117 W HN 0.390 nan 8.180 nan 0.000 0.507 118 W N 1.169 122.520 121.300 0.084 0.000 2.388 118 W HA -0.145 4.515 4.660 0.000 0.000 0.294 118 W C 1.141 177.554 176.519 -0.176 0.000 1.212 118 W CA 1.746 59.058 57.345 -0.054 0.000 1.271 118 W CB -0.201 29.307 29.460 0.079 0.000 1.126 118 W HN -0.009 nan 8.180 nan 0.000 0.535 119 E N 0.311 120.447 120.200 -0.107 0.000 2.489 119 E HA -0.045 4.305 4.350 0.000 0.000 0.193 119 E C 0.918 177.375 176.600 -0.237 0.000 1.057 119 E CA -0.160 56.126 56.400 -0.189 0.000 0.866 119 E CB 0.281 29.947 29.700 -0.058 0.000 0.916 119 E HN -0.135 nan 8.360 nan 0.000 0.500 120 S N 1.013 116.536 115.700 -0.296 0.000 2.568 120 S HA -0.049 4.421 4.470 0.000 0.000 0.282 120 S C 1.201 175.625 174.600 -0.293 0.000 1.338 120 S CA -0.294 57.734 58.200 -0.286 0.000 1.045 120 S CB 0.655 63.639 63.200 -0.360 0.000 0.873 120 S HN 0.110 nan 8.310 nan 0.000 0.516 121 E N 2.291 122.369 120.200 -0.203 0.000 2.338 121 E HA -0.104 4.246 4.350 0.000 0.000 0.197 121 E C 1.153 177.649 176.600 -0.174 0.000 1.007 121 E CA 0.657 56.957 56.400 -0.166 0.000 0.849 121 E CB -0.132 29.501 29.700 -0.111 0.000 0.774 121 E HN 0.657 nan 8.360 nan 0.000 0.506 122 D N 0.643 120.914 120.400 -0.214 0.000 2.182 122 D HA -0.152 4.488 4.640 0.000 0.000 0.201 122 D C 1.812 177.973 176.300 -0.231 0.000 0.986 122 D CA 0.645 54.521 54.000 -0.206 0.000 0.847 122 D CB -0.001 40.651 40.800 -0.246 0.000 0.942 122 D HN 0.082 nan 8.370 nan 0.000 0.467 123 R N 0.279 120.546 120.500 -0.388 0.000 2.115 123 R HA -0.006 4.334 4.340 0.000 0.000 0.230 123 R C 2.464 178.745 176.300 -0.032 0.000 1.111 123 R CA 0.321 56.192 56.100 -0.381 0.000 0.976 123 R CB -0.676 29.186 30.300 -0.730 0.000 0.870 123 R HN 0.319 nan 8.270 nan 0.000 0.445 124 L N 0.638 121.805 121.223 -0.094 0.000 2.270 124 L HA -0.019 4.321 4.340 0.000 0.000 0.210 124 L C 2.230 179.096 176.870 -0.006 0.000 1.104 124 L CA 1.095 55.913 54.840 -0.037 0.000 0.804 124 L CB -0.214 41.803 42.059 -0.069 0.000 0.937 124 L HN 0.176 nan 8.230 nan 0.000 0.450 125 S N -2.378 113.310 115.700 -0.020 0.000 2.503 125 S HA -0.041 4.429 4.470 0.000 0.000 0.217 125 S C 1.415 176.028 174.600 0.021 0.000 0.999 125 S CA 0.090 58.286 58.200 -0.006 0.000 0.914 125 S CB -0.094 63.091 63.200 -0.026 0.000 0.782 125 S HN 0.213 nan 8.310 nan 0.000 0.520 126 D N 2.272 122.706 120.400 0.056 0.000 2.182 126 D HA 0.058 4.698 4.640 0.000 0.000 0.201 126 D C 1.808 178.148 176.300 0.067 0.000 0.986 126 D CA 1.819 55.877 54.000 0.097 0.000 0.847 126 D CB -0.757 40.194 40.800 0.252 0.000 0.942 126 D HN 0.655 nan 8.370 nan 0.000 0.467 127 G N -0.862 107.972 108.800 0.057 0.000 2.199 127 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 127 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 127 G C 0.316 175.224 174.900 0.014 0.000 0.982 127 G CA 0.458 45.580 45.100 0.037 0.000 0.632 127 G HN 0.352 nan 8.290 nan 0.000 0.529 128 L N 0.897 122.078 121.223 -0.070 0.000 2.421 128 L HA 0.650 4.990 4.340 0.000 0.000 0.263 128 L C 1.372 177.998 176.870 -0.407 0.000 1.122 128 L CA -0.356 54.336 54.840 -0.246 0.000 0.804 128 L CB 0.891 42.655 42.059 -0.490 0.000 1.150 128 L HN 0.180 nan 8.230 nan 0.000 0.457 129 G N 0.494 109.116 108.800 -0.295 0.000 2.395 129 G HA2 0.555 4.515 3.960 0.000 0.000 0.283 129 G HA3 0.555 4.515 3.960 0.000 0.000 0.283 129 G C -1.186 173.459 174.900 -0.425 0.000 1.178 129 G CA -0.182 44.806 45.100 -0.187 0.000 0.837 129 G HN 0.259 nan 8.290 nan 0.000 0.518 130 F N 0.656 120.750 119.950 0.240 0.000 2.556 130 F HA 0.653 5.180 4.527 -0.000 0.000 0.314 130 F C -0.223 175.851 175.800 0.456 0.000 1.106 130 F CA -0.921 57.244 58.000 0.275 0.000 0.911 130 F CB 2.264 41.391 39.000 0.213 0.000 1.190 130 F HN 0.582 nan 8.300 nan 0.000 0.448 131 F N -0.268 120.013 119.950 0.551 0.000 2.626 131 F HA 0.854 5.381 4.527 0.000 0.000 0.311 131 F C -1.317 174.605 175.800 0.202 0.000 1.088 131 F CA -1.407 56.784 58.000 0.318 0.000 0.949 131 F CB 1.916 40.920 39.000 0.007 0.000 1.322 131 F HN 0.318 nan 8.300 nan 0.000 0.461 132 R N 1.573 122.182 120.500 0.181 0.000 2.483 132 R HA 0.361 4.701 4.340 0.000 0.000 0.303 132 R C -1.560 174.759 176.300 0.031 0.000 0.987 132 R CA -0.739 55.340 56.100 -0.035 0.000 0.881 132 R CB 2.257 32.279 30.300 -0.464 0.000 1.177 132 R HN 0.801 nan 8.270 nan 0.000 0.451 133 E N 4.264 124.576 120.200 0.187 0.000 2.183 133 E HA 0.333 4.683 4.350 0.000 0.000 0.250 133 E C -0.641 176.032 176.600 0.121 0.000 0.901 133 E CA -0.238 56.286 56.400 0.206 0.000 0.741 133 E CB 1.591 31.540 29.700 0.415 0.000 1.182 133 E HN 0.370 nan 8.360 nan 0.000 0.425 134 I N 3.764 124.246 120.570 -0.148 0.000 2.410 134 I HA 0.313 4.483 4.170 0.000 0.000 0.286 134 I C -0.403 175.537 176.117 -0.295 0.000 1.009 134 I CA -1.157 60.049 61.300 -0.157 0.000 1.111 134 I CB 1.448 39.339 38.000 -0.182 0.000 1.262 134 I HN 0.203 nan 8.210 nan 0.000 0.443 135 V N 2.716 122.482 119.914 -0.247 0.000 2.735 135 V HA 0.924 5.044 4.120 0.000 0.000 0.310 135 V C -0.186 175.788 176.094 -0.201 0.000 1.061 135 V CA -0.617 61.405 62.300 -0.463 0.000 0.913 135 V CB 1.808 33.029 31.823 -1.004 0.000 1.005 135 V HN 0.762 nan 8.190 nan 0.000 0.428 136 A N 4.734 127.495 122.820 -0.098 0.000 3.159 136 A HA 0.774 5.094 4.320 0.000 0.000 0.330 136 A C -2.571 175.184 177.584 0.285 0.000 1.032 136 A CA -1.445 50.651 52.037 0.098 0.000 0.841 136 A CB 0.366 19.387 19.000 0.036 0.000 1.093 136 A HN 0.736 nan 8.150 nan 0.000 0.478 137 P HA 0.249 nan 4.420 nan 0.000 0.279 137 P C -0.228 177.311 177.300 0.399 0.000 1.239 137 P CA -0.125 63.287 63.100 0.520 0.000 0.789 137 P CB 0.927 32.999 31.700 0.619 0.000 0.933 138 R N 1.520 122.200 120.500 0.300 0.000 2.726 138 R HA 0.284 4.624 4.340 0.000 0.000 0.272 138 R C 1.760 178.186 176.300 0.210 0.000 1.097 138 R CA -0.197 56.039 56.100 0.225 0.000 1.198 138 R CB -0.044 30.343 30.300 0.145 0.000 1.114 138 R HN 0.477 nan 8.270 nan 0.000 0.550 139 A N 1.485 124.371 122.820 0.111 0.000 2.024 139 A HA -0.213 4.107 4.320 0.000 0.000 0.220 139 A C 1.775 179.167 177.584 -0.320 0.000 1.164 139 A CA 1.889 53.850 52.037 -0.126 0.000 0.643 139 A CB -0.585 18.413 19.000 -0.004 0.000 0.806 139 A HN 0.889 nan 8.150 nan 0.000 0.451 140 E N -0.678 119.452 120.200 -0.117 0.000 2.427 140 E HA -0.107 4.243 4.350 0.000 0.000 0.196 140 E C 1.241 177.853 176.600 0.021 0.000 1.028 140 E CA 0.795 57.141 56.400 -0.089 0.000 0.864 140 E CB -0.181 29.498 29.700 -0.035 0.000 0.813 140 E HN 0.737 nan 8.360 nan 0.000 0.514 141 Q N 0.266 120.116 119.800 0.084 0.000 2.198 141 Q HA 0.211 4.551 4.340 0.000 0.000 0.209 141 Q C -0.863 175.381 176.000 0.407 0.000 0.848 141 Q CA -0.291 55.677 55.803 0.276 0.000 0.974 141 Q CB 0.325 29.198 28.738 0.224 0.000 1.115 141 Q HN 0.341 nan 8.270 nan 0.000 0.494 142 F N -0.815 119.178 119.950 0.072 0.000 2.626 142 F HA 0.694 5.221 4.527 -0.000 0.000 0.311 142 F C -1.179 174.314 175.800 -0.512 0.000 1.088 142 F CA -1.494 56.382 58.000 -0.206 0.000 0.949 142 F CB 1.277 40.271 39.000 -0.010 0.000 1.322 142 F HN -0.170 nan 8.300 nan 0.000 0.461 143 E N -0.085 119.842 120.200 -0.455 0.000 2.343 143 E HA 0.687 5.037 4.350 0.000 0.000 0.270 143 E C -1.289 175.291 176.600 -0.034 0.000 0.895 143 E CA -0.782 55.396 56.400 -0.370 0.000 0.767 143 E CB 1.934 31.230 29.700 -0.674 0.000 1.248 143 E HN 0.842 nan 8.360 nan 0.000 0.440 144 T N 0.071 114.616 114.554 -0.014 0.000 2.924 144 T HA 0.752 5.102 4.350 0.000 0.000 0.291 144 T C -0.971 173.553 174.700 -0.293 0.000 1.045 144 T CA -0.995 61.034 62.100 -0.118 0.000 1.015 144 T CB 1.202 70.031 68.868 -0.064 0.000 1.103 144 T HN 0.539 nan 8.240 nan 0.000 0.496 145 L N 1.638 122.486 121.223 -0.625 0.000 2.543 145 L HA 0.630 4.970 4.340 0.000 0.000 0.265 145 L C -2.207 174.206 176.870 -0.762 0.000 0.945 145 L CA -0.610 53.876 54.840 -0.591 0.000 0.869 145 L CB 1.611 43.314 42.059 -0.594 0.000 1.294 145 L HN 0.847 nan 8.230 nan 0.000 0.405 146 Y N 3.130 123.311 120.300 -0.199 0.000 2.425 146 Y HA 0.657 5.207 4.550 0.000 0.000 0.344 146 Y C 0.601 176.430 175.900 -0.118 0.000 0.969 146 Y CA -0.637 57.248 58.100 -0.358 0.000 1.052 146 Y CB 2.288 40.277 38.460 -0.785 0.000 1.215 146 Y HN 0.643 nan 8.280 nan 0.000 0.451 147 A N 3.928 126.846 122.820 0.163 0.000 2.579 147 A HA 0.500 4.820 4.320 0.000 0.000 0.273 147 A C -0.643 177.336 177.584 0.658 0.000 1.363 147 A CA 0.076 52.418 52.037 0.508 0.000 0.953 147 A CB -1.248 18.109 19.000 0.595 0.000 1.034 147 A HN 0.620 nan 8.150 nan 0.000 0.536 148 F N -5.244 114.913 119.950 0.345 0.000 2.877 148 F HA 0.520 5.047 4.527 -0.000 0.000 0.319 148 F C 0.206 175.777 175.800 -0.382 0.000 1.174 148 F CA -0.984 56.958 58.000 -0.098 0.000 0.903 148 F CB 0.681 39.655 39.000 -0.043 0.000 1.357 148 F HN -0.103 nan 8.300 nan 0.000 0.472 149 Q N -0.636 118.937 119.800 -0.378 0.000 2.288 149 Q HA 0.180 4.520 4.340 0.000 0.000 0.256 149 Q C -0.545 175.277 176.000 -0.296 0.000 0.835 149 Q CA -0.076 55.385 55.803 -0.571 0.000 0.958 149 Q CB 1.223 29.468 28.738 -0.823 0.000 1.125 149 Q HN 0.669 nan 8.270 nan 0.000 0.513 150 E N 1.086 121.220 120.200 -0.111 0.000 2.221 150 E HA 0.214 4.564 4.350 0.000 0.000 0.268 150 E C -0.587 175.972 176.600 -0.068 0.000 0.933 150 E CA -0.694 55.637 56.400 -0.115 0.000 0.809 150 E CB 1.242 30.869 29.700 -0.121 0.000 1.190 150 E HN -0.018 nan 8.360 nan 0.000 0.406 151 D N 1.010 121.325 120.400 -0.141 0.000 2.828 151 D HA -0.165 4.475 4.640 0.000 0.000 0.241 151 D C -0.887 175.311 176.300 -0.171 0.000 1.142 151 D CA 0.359 54.263 54.000 -0.161 0.000 0.755 151 D CB -1.154 39.556 40.800 -0.150 0.000 1.014 151 D HN 0.491 nan 8.370 nan 0.000 0.420 152 L N 1.262 122.316 121.223 -0.282 0.000 2.410 152 L HA 0.348 4.688 4.340 0.000 0.000 0.273 152 L C -1.212 175.420 176.870 -0.395 0.000 1.144 152 L CA -1.259 53.327 54.840 -0.423 0.000 0.863 152 L CB 0.198 41.837 42.059 -0.700 0.000 1.140 152 L HN 0.157 nan 8.230 nan 0.000 0.463 153 P HA 0.302 nan 4.420 nan 0.000 0.279 153 P C 0.371 177.468 177.300 -0.339 0.000 1.276 153 P CA 0.193 63.092 63.100 -0.335 0.000 0.801 153 P CB 1.224 32.699 31.700 -0.375 0.000 1.127 154 G N -0.328 108.324 108.800 -0.246 0.000 2.564 154 G HA2 -0.324 3.636 3.960 0.000 0.000 0.273 154 G HA3 -0.324 3.636 3.960 0.000 0.000 0.273 154 G C 0.950 175.269 174.900 -0.968 0.000 1.242 154 G CA 0.157 45.002 45.100 -0.424 0.000 0.951 154 G HN 0.453 nan 8.290 nan 0.000 0.564 155 V N 1.919 121.252 119.914 -0.969 0.000 2.568 155 V HA -0.013 4.107 4.120 0.000 0.000 0.253 155 V C 2.985 178.829 176.094 -0.415 0.000 1.072 155 V CA 3.358 65.174 62.300 -0.806 0.000 1.084 155 V CB -1.026 30.501 31.823 -0.494 0.000 0.676 155 V HN 1.681 nan 8.190 nan 0.000 0.469 156 G N -0.729 107.922 108.800 -0.248 0.000 2.450 156 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 156 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 156 G C 1.719 176.427 174.900 -0.320 0.000 1.130 156 G CA 0.901 45.889 45.100 -0.186 0.000 0.760 156 G HN 0.722 nan 8.290 nan 0.000 0.557 157 A N 0.341 122.877 122.820 -0.473 0.000 2.070 157 A HA 0.095 4.415 4.320 0.000 0.000 0.220 157 A C 2.425 179.793 177.584 -0.360 0.000 1.159 157 A CA 2.070 53.779 52.037 -0.547 0.000 0.656 157 A CB -0.398 17.937 19.000 -1.108 0.000 0.800 157 A HN 1.002 nan 8.150 nan 0.000 0.453 158 V N -3.809 115.937 119.914 -0.280 0.000 3.621 158 V HA 0.345 4.465 4.120 0.000 0.000 0.285 158 V C 0.725 176.778 176.094 -0.068 0.000 1.346 158 V CA -0.109 62.106 62.300 -0.141 0.000 1.104 158 V CB -0.879 30.896 31.823 -0.081 0.000 0.913 158 V HN 0.401 nan 8.190 nan 0.000 0.432 159 M N 0.709 120.264 119.600 -0.075 0.000 2.267 159 M HA 0.398 4.878 4.480 0.000 0.000 0.303 159 M C 0.714 176.986 176.300 -0.046 0.000 1.164 159 M CA -0.342 54.952 55.300 -0.011 0.000 1.060 159 M CB 0.602 33.224 32.600 0.037 0.000 1.455 159 M HN 0.021 nan 8.290 nan 0.000 0.483 160 D N 0.047 120.435 120.400 -0.021 0.000 2.289 160 D HA 0.212 4.852 4.640 0.000 0.000 0.207 160 D C 0.742 177.011 176.300 -0.053 0.000 0.966 160 D CA 0.684 54.663 54.000 -0.035 0.000 0.868 160 D CB 0.491 41.280 40.800 -0.019 0.000 0.943 160 D HN 0.786 nan 8.370 nan 0.000 0.514 161 G N -0.232 108.534 108.800 -0.056 0.000 2.335 161 G HA2 0.341 4.301 3.960 0.000 0.000 0.291 161 G HA3 0.341 4.301 3.960 0.000 0.000 0.291 161 G C -1.871 172.984 174.900 -0.076 0.000 1.261 161 G CA -0.759 44.295 45.100 -0.077 0.000 0.871 161 G HN 0.039 nan 8.290 nan 0.000 0.491 162 I N 1.103 121.625 120.570 -0.080 0.000 2.525 162 I HA 0.671 4.841 4.170 0.000 0.000 0.301 162 I C 0.944 177.074 176.117 0.021 0.000 0.992 162 I CA -0.348 60.914 61.300 -0.063 0.000 1.162 162 I CB 1.923 39.831 38.000 -0.154 0.000 1.332 162 I HN 0.880 nan 8.210 nan 0.000 0.458 163 S N 4.725 120.487 115.700 0.103 0.000 2.661 163 S HA 0.748 5.218 4.470 0.000 0.000 0.265 163 S C 0.418 175.170 174.600 0.254 0.000 1.225 163 S CA -0.222 58.063 58.200 0.142 0.000 0.986 163 S CB 0.718 63.999 63.200 0.135 0.000 1.008 163 S HN 0.895 nan 8.310 nan 0.000 0.565 164 G N -0.620 108.305 108.800 0.208 0.000 2.563 164 G HA2 0.385 4.345 3.960 0.000 0.000 0.283 164 G HA3 0.385 4.345 3.960 0.000 0.000 0.283 164 G C -0.739 174.263 174.900 0.170 0.000 1.309 164 G CA -0.922 44.338 45.100 0.265 0.000 1.022 164 G HN 0.831 nan 8.290 nan 0.000 0.501 165 E N -0.671 119.514 120.200 -0.026 0.000 2.529 165 E HA 0.130 4.480 4.350 0.000 0.000 0.259 165 E C 0.214 176.696 176.600 -0.197 0.000 0.966 165 E CA 0.359 56.517 56.400 -0.403 0.000 0.937 165 E CB 0.547 30.053 29.700 -0.324 0.000 0.923 165 E HN 0.435 nan 8.360 nan 0.000 0.468 166 I N -0.270 120.175 120.570 -0.210 0.000 2.607 166 I HA 0.241 4.411 4.170 0.000 0.000 0.305 166 I C 0.916 177.054 176.117 0.034 0.000 0.995 166 I CA -0.615 60.652 61.300 -0.055 0.000 1.148 166 I CB 1.421 39.401 38.000 -0.034 0.000 1.323 166 I HN 0.400 nan 8.210 nan 0.000 0.461 167 N N 2.094 120.824 118.700 0.050 0.000 2.250 167 N HA -0.076 4.664 4.740 0.000 0.000 0.181 167 N C 0.216 175.849 175.510 0.205 0.000 1.017 167 N CA 0.794 53.900 53.050 0.094 0.000 0.866 167 N CB 0.272 38.813 38.487 0.089 0.000 0.985 167 N HN 0.718 nan 8.380 nan 0.000 0.429 168 E N 0.555 120.851 120.200 0.161 0.000 2.148 168 E HA 0.074 4.424 4.350 0.000 0.000 0.308 168 E C -0.895 175.706 176.600 0.001 0.000 1.278 168 E CA -0.012 56.474 56.400 0.144 0.000 1.368 168 E CB -0.160 29.592 29.700 0.087 0.000 1.229 168 E HN 0.524 nan 8.360 nan 0.000 0.494 169 H N -2.857 116.146 119.070 -0.111 0.000 3.014 169 H HA 0.613 5.169 4.556 0.001 0.000 0.337 169 H C 0.490 175.706 175.328 -0.187 0.000 1.320 169 H CA -0.731 55.135 56.048 -0.302 0.000 1.128 169 H CB 0.933 30.552 29.762 -0.239 0.000 1.862 169 H HN 0.130 nan 8.280 nan 0.000 0.536 170 G N -0.003 108.656 108.800 -0.234 0.000 2.131 170 G HA2 -0.143 3.817 3.960 0.000 0.000 0.223 170 G HA3 -0.143 3.817 3.960 0.000 0.000 0.223 170 G C -0.700 174.320 174.900 0.200 0.000 0.990 170 G CA 0.310 45.393 45.100 -0.028 0.000 0.671 170 G HN 1.195 nan 8.290 nan 0.000 0.521 171 Y N -3.814 116.426 120.300 -0.101 0.000 2.552 171 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 171 Y C -0.169 175.595 175.900 -0.227 0.000 1.094 171 Y CA -3.342 54.628 58.100 -0.217 0.000 1.028 171 Y CB 0.393 38.704 38.460 -0.248 0.000 1.321 171 Y HN 0.106 nan 8.280 nan 0.000 0.456 172 W N 2.693 124.071 121.300 0.131 0.000 2.210 172 W HA 0.441 5.099 4.660 -0.003 0.000 0.330 172 W C 1.126 177.689 176.519 0.075 0.000 1.334 172 W CA 1.337 58.694 57.345 0.020 0.000 1.227 172 W CB 0.846 30.280 29.460 -0.042 0.000 1.178 172 W HN 1.174 nan 8.180 nan 0.000 0.560 173 G N 0.184 109.132 108.800 0.247 0.000 2.213 173 G HA2 -0.414 3.546 3.960 0.000 0.000 0.236 173 G HA3 -0.414 3.546 3.960 0.000 0.000 0.236 173 G C 1.259 176.192 174.900 0.054 0.000 0.991 173 G CA 0.417 45.623 45.100 0.177 0.000 0.629 173 G HN 0.711 nan 8.290 nan 0.000 0.517 174 S N -0.016 115.515 115.700 -0.282 0.000 2.406 174 S HA 0.039 4.509 4.470 0.000 0.000 0.228 174 S C 2.347 176.862 174.600 -0.142 0.000 1.020 174 S CA 1.695 59.565 58.200 -0.550 0.000 0.965 174 S CB -0.326 62.133 63.200 -1.235 0.000 0.798 174 S HN 0.915 nan 8.310 nan 0.000 0.488 175 M N 1.848 121.441 119.600 -0.012 0.000 2.073 175 M HA -0.187 4.293 4.480 0.000 0.000 0.258 175 M C 2.529 178.973 176.300 0.239 0.000 1.070 175 M CA 2.098 57.471 55.300 0.121 0.000 1.103 175 M CB -0.309 32.387 32.600 0.160 0.000 1.321 175 M HN 0.387 nan 8.290 nan 0.000 0.405 176 R N 0.191 120.817 120.500 0.210 0.000 2.103 176 R HA -0.207 4.133 4.340 0.000 0.000 0.242 176 R C 1.733 178.169 176.300 0.227 0.000 1.142 176 R CA 2.457 58.687 56.100 0.217 0.000 0.960 176 R CB -0.389 29.959 30.300 0.080 0.000 0.858 176 R HN 0.607 nan 8.270 nan 0.000 0.439 177 E N -0.462 119.817 120.200 0.132 0.000 2.347 177 E HA -0.127 4.223 4.350 0.000 0.000 0.196 177 E C 1.935 178.581 176.600 0.077 0.000 1.008 177 E CA 0.588 57.044 56.400 0.093 0.000 0.852 177 E CB 0.097 29.859 29.700 0.103 0.000 0.783 177 E HN 0.374 nan 8.360 nan 0.000 0.505 178 R N 0.026 120.568 120.500 0.070 0.000 2.240 178 R HA 0.043 4.383 4.340 0.000 0.000 0.203 178 R C 0.049 176.315 176.300 -0.057 0.000 1.011 178 R CA 0.094 56.185 56.100 -0.015 0.000 1.007 178 R CB 0.047 30.306 30.300 -0.068 0.000 0.911 178 R HN 0.032 nan 8.270 nan 0.000 0.468 179 F N 1.805 121.722 119.950 -0.054 0.000 2.502 179 F HA 0.121 4.648 4.527 -0.001 0.000 0.371 179 F C -1.322 174.417 175.800 -0.102 0.000 1.083 179 F CA -2.225 55.727 58.000 -0.080 0.000 1.174 179 F CB 1.021 39.982 39.000 -0.065 0.000 1.096 179 F HN -0.174 nan 8.300 nan 0.000 0.545 180 P HA -0.210 nan 4.420 nan 0.000 0.218 180 P C 2.012 179.300 177.300 -0.020 0.000 1.148 180 P CA 1.263 64.337 63.100 -0.044 0.000 0.822 180 P CB 0.196 31.821 31.700 -0.126 0.000 0.784 181 I N -0.205 120.378 120.570 0.022 0.000 2.567 181 I HA -0.222 3.948 4.170 0.000 0.000 0.257 181 I C 1.856 177.934 176.117 -0.066 0.000 1.184 181 I CA 1.319 62.610 61.300 -0.015 0.000 1.451 181 I CB -0.217 37.785 38.000 0.004 0.000 1.089 181 I HN 0.034 nan 8.210 nan 0.000 0.441 182 S N -0.170 115.505 115.700 -0.043 0.000 2.493 182 S HA -0.250 4.220 4.470 0.000 0.000 0.243 182 S C 1.687 176.186 174.600 -0.169 0.000 0.991 182 S CA 0.957 59.086 58.200 -0.118 0.000 0.957 182 S CB -0.447 62.727 63.200 -0.044 0.000 0.756 182 S HN 0.602 nan 8.310 nan 0.000 0.521 183 Q N 0.138 119.866 119.800 -0.120 0.000 2.364 183 Q HA -0.002 4.338 4.340 0.000 0.000 0.207 183 Q C 1.337 177.237 176.000 -0.165 0.000 0.970 183 Q CA 1.565 57.293 55.803 -0.125 0.000 0.888 183 Q CB -0.045 28.642 28.738 -0.085 0.000 0.951 183 Q HN 0.704 nan 8.270 nan 0.000 0.469 184 T N -1.419 113.022 114.554 -0.189 0.000 3.168 184 T HA 0.056 4.406 4.350 0.000 0.000 0.261 184 T C -0.296 174.255 174.700 -0.248 0.000 0.931 184 T CA -0.228 61.765 62.100 -0.179 0.000 0.949 184 T CB 0.730 69.538 68.868 -0.100 0.000 1.229 184 T HN 0.055 nan 8.240 nan 0.000 0.504 185 D N -1.043 119.204 120.400 -0.254 0.000 2.481 185 D HA 0.263 4.903 4.640 0.000 0.000 0.244 185 D C -0.589 175.553 176.300 -0.263 0.000 1.057 185 D CA -0.569 53.315 54.000 -0.195 0.000 0.848 185 D CB 1.763 42.516 40.800 -0.078 0.000 1.388 185 D HN 0.195 nan 8.370 nan 0.000 0.475 186 W N 2.546 123.820 121.300 -0.044 0.000 2.905 186 W HA 0.141 4.800 4.660 -0.001 0.000 0.251 186 W C 1.338 177.803 176.519 -0.091 0.000 1.305 186 W CA -0.196 57.114 57.345 -0.057 0.000 1.465 186 W CB -0.090 29.348 29.460 -0.036 0.000 1.122 186 W HN 0.380 nan 8.180 nan 0.000 0.659 187 M N 1.148 120.802 119.600 0.090 0.000 2.302 187 M HA -0.306 4.174 4.480 0.000 0.000 0.200 187 M C 0.171 176.499 176.300 0.047 0.000 0.366 187 M CA 0.664 55.963 55.300 -0.002 0.000 0.440 187 M CB -1.720 30.774 32.600 -0.177 0.000 1.475 187 M HN 0.196 nan 8.290 nan 0.000 0.905 188 Q N 1.052 120.916 119.800 0.106 0.000 2.296 188 Q HA 0.611 4.951 4.340 0.000 0.000 0.262 188 Q C 0.243 176.294 176.000 0.086 0.000 0.981 188 Q CA 0.230 56.081 55.803 0.081 0.000 0.905 188 Q CB 1.186 29.964 28.738 0.066 0.000 1.186 188 Q HN 0.481 nan 8.270 nan 0.000 0.399 189 A N 3.454 126.330 122.820 0.092 0.000 2.462 189 A HA 0.465 4.785 4.320 0.000 0.000 0.243 189 A C -0.419 177.215 177.584 0.082 0.000 1.076 189 A CA 0.313 52.441 52.037 0.153 0.000 0.773 189 A CB 0.332 19.448 19.000 0.193 0.000 1.010 189 A HN 0.835 nan 8.150 nan 0.000 0.493 190 S N 0.914 116.678 115.700 0.106 0.000 2.550 190 S HA 0.859 5.329 4.470 0.000 0.000 0.270 190 S C -0.093 174.510 174.600 0.006 0.000 1.145 190 S CA 0.245 58.456 58.200 0.018 0.000 0.852 190 S CB 1.029 64.256 63.200 0.045 0.000 1.119 190 S HN 2.808 nan 8.310 nan 0.000 0.465 191 G N 1.173 109.934 108.800 -0.065 0.000 2.685 191 G HA2 0.204 4.164 3.960 0.000 0.000 0.387 191 G HA3 0.204 4.164 3.960 0.000 0.000 0.387 191 G C -1.464 173.319 174.900 -0.194 0.000 1.324 191 G CA -0.367 44.708 45.100 -0.043 0.000 0.878 191 G HN 1.016 nan 8.290 nan 0.000 0.527 192 E N -1.215 118.946 120.200 -0.066 0.000 2.238 192 E HA 0.610 4.960 4.350 0.000 0.000 0.267 192 E C -0.175 176.471 176.600 0.077 0.000 0.887 192 E CA -0.933 55.415 56.400 -0.086 0.000 0.769 192 E CB 2.153 31.737 29.700 -0.192 0.000 1.187 192 E HN 0.781 nan 8.360 nan 0.000 0.416 193 L N 2.815 124.104 121.223 0.110 0.000 2.433 193 L HA 0.320 4.660 4.340 0.000 0.000 0.275 193 L C -0.841 175.972 176.870 -0.095 0.000 1.128 193 L CA 0.602 55.435 54.840 -0.012 0.000 0.875 193 L CB -0.052 41.810 42.059 -0.328 0.000 1.171 193 L HN 0.437 nan 8.230 nan 0.000 0.463 194 R N 3.209 123.693 120.500 -0.026 0.000 2.628 194 R HA 0.575 4.915 4.340 0.000 0.000 0.288 194 R C -1.239 175.108 176.300 0.078 0.000 0.980 194 R CA -0.914 55.192 56.100 0.010 0.000 0.891 194 R CB 2.102 32.433 30.300 0.052 0.000 1.188 194 R HN 0.400 nan 8.270 nan 0.000 0.450 195 V N 4.931 124.902 119.914 0.095 0.000 2.572 195 V HA 0.070 4.190 4.120 0.000 0.000 0.291 195 V C 1.256 177.421 176.094 0.119 0.000 1.039 195 V CA 0.291 62.646 62.300 0.092 0.000 1.055 195 V CB 0.762 32.618 31.823 0.056 0.000 0.969 195 V HN 0.777 nan 8.190 nan 0.000 0.482 196 I N 1.994 122.627 120.570 0.105 0.000 4.187 196 I HA 0.708 4.878 4.170 0.000 0.000 0.326 196 I C 0.707 176.862 176.117 0.063 0.000 1.302 196 I CA 0.203 61.555 61.300 0.087 0.000 1.196 196 I CB 0.454 38.510 38.000 0.093 0.000 1.095 196 I HN 0.501 nan 8.210 nan 0.000 0.411 197 A N 0.925 123.785 122.820 0.068 0.000 2.488 197 A HA 0.765 5.085 4.320 0.000 0.000 0.295 197 A C 0.082 177.696 177.584 0.050 0.000 1.045 197 A CA -0.071 51.998 52.037 0.052 0.000 0.703 197 A CB 0.567 19.602 19.000 0.058 0.000 1.271 197 A HN 0.930 nan 8.150 nan 0.000 0.400 198 G N 0.794 109.611 108.800 0.029 0.000 2.615 198 G HA2 0.330 4.290 3.960 0.000 0.000 0.218 198 G HA3 0.330 4.290 3.960 0.000 0.000 0.218 198 G C -0.887 174.021 174.900 0.012 0.000 1.339 198 G CA 0.280 45.393 45.100 0.021 0.000 0.884 198 G HN 1.700 nan 8.290 nan 0.000 0.559 199 D N -0.538 119.864 120.400 0.004 0.000 2.891 199 D HA 0.591 5.231 4.640 0.000 0.000 0.224 199 D C -1.387 174.899 176.300 -0.023 0.000 1.321 199 D CA -1.393 52.601 54.000 -0.010 0.000 0.929 199 D CB 1.869 42.662 40.800 -0.011 0.000 1.551 199 D HN 0.054 nan 8.370 nan 0.000 0.574 200 P HA -0.066 nan 4.420 nan 0.000 0.215 200 P C 1.100 178.364 177.300 -0.060 0.000 1.153 200 P CA 1.460 64.513 63.100 -0.080 0.000 0.853 200 P CB 0.209 31.835 31.700 -0.123 0.000 0.788 201 A N -0.790 122.003 122.820 -0.045 0.000 2.070 201 A HA -0.119 4.201 4.320 0.000 0.000 0.220 201 A C 2.062 179.634 177.584 -0.021 0.000 1.159 201 A CA 1.736 53.754 52.037 -0.032 0.000 0.656 201 A CB -1.372 17.612 19.000 -0.027 0.000 0.800 201 A HN 0.134 nan 8.150 nan 0.000 0.453 202 V N -1.921 117.982 119.914 -0.018 0.000 3.471 202 V HA 0.407 4.527 4.120 0.000 0.000 0.258 202 V C 1.544 177.635 176.094 -0.006 0.000 1.192 202 V CA 0.574 62.868 62.300 -0.010 0.000 1.116 202 V CB -1.320 30.498 31.823 -0.008 0.000 0.792 202 V HN 1.109 nan 8.190 nan 0.000 0.459 203 G N 0.095 108.889 108.800 -0.011 0.000 2.542 203 G HA2 0.295 4.255 3.960 0.000 0.000 0.235 203 G HA3 0.295 4.255 3.960 0.000 0.000 0.235 203 G C 0.564 175.468 174.900 0.005 0.000 1.286 203 G CA -0.389 44.710 45.100 -0.003 0.000 0.904 203 G HN 1.760 nan 8.290 nan 0.000 0.577 204 G N -0.740 108.067 108.800 0.011 0.000 2.562 204 G HA2 -0.001 3.959 3.960 0.000 0.000 0.250 204 G HA3 -0.001 3.959 3.960 0.000 0.000 0.250 204 G C 0.174 175.083 174.900 0.015 0.000 1.269 204 G CA 0.843 45.945 45.100 0.003 0.000 0.919 204 G HN 1.410 nan 8.290 nan 0.000 0.574 205 R N -0.452 120.046 120.500 -0.004 0.000 2.267 205 R HA 0.504 4.844 4.340 0.000 0.000 0.319 205 R C -0.410 175.925 176.300 0.059 0.000 1.067 205 R CA -0.290 55.816 56.100 0.010 0.000 0.936 205 R CB 1.183 31.458 30.300 -0.042 0.000 1.006 205 R HN 0.443 nan 8.270 nan 0.000 0.452 206 V N 4.056 124.048 119.914 0.129 0.000 2.638 206 V HA 0.359 4.479 4.120 0.000 0.000 0.306 206 V C -0.378 175.863 176.094 0.244 0.000 1.052 206 V CA -0.881 61.509 62.300 0.150 0.000 0.885 206 V CB 2.150 34.040 31.823 0.112 0.000 0.999 206 V HN 0.409 nan 8.190 nan 0.000 0.424 207 V N 5.039 125.068 119.914 0.191 0.000 2.495 207 V HA 0.607 4.727 4.120 0.000 0.000 0.298 207 V C -0.370 175.845 176.094 0.202 0.000 1.031 207 V CA -0.579 61.850 62.300 0.216 0.000 0.871 207 V CB 2.052 33.972 31.823 0.161 0.000 0.988 207 V HN 0.618 nan 8.190 nan 0.000 0.432 208 V N 5.523 125.595 119.914 0.264 0.000 2.540 208 V HA 0.563 4.683 4.120 0.000 0.000 0.302 208 V C -0.047 176.213 176.094 0.277 0.000 1.035 208 V CA -0.794 61.647 62.300 0.236 0.000 0.873 208 V CB 2.125 34.081 31.823 0.222 0.000 0.992 208 V HN 0.805 nan 8.190 nan 0.000 0.428 209 R N 1.792 122.415 120.500 0.205 0.000 2.532 209 R HA 0.664 5.004 4.340 0.000 0.000 0.295 209 R C 0.371 176.810 176.300 0.232 0.000 0.968 209 R CA -0.377 55.845 56.100 0.203 0.000 0.916 209 R CB 2.020 32.400 30.300 0.134 0.000 1.124 209 R HN 0.913 nan 8.270 nan 0.000 0.463 210 G N 0.479 109.455 108.800 0.292 0.000 2.580 210 G HA2 0.270 4.230 3.960 0.000 0.000 0.278 210 G HA3 0.270 4.230 3.960 0.000 0.000 0.278 210 G C -0.653 174.361 174.900 0.190 0.000 1.212 210 G CA -0.334 44.918 45.100 0.253 0.000 0.939 210 G HN 0.756 nan 8.290 nan 0.000 0.513 211 H N -2.083 117.109 119.070 0.204 0.000 2.713 211 H HA 0.603 5.159 4.556 -0.000 0.000 0.340 211 H C -0.816 174.629 175.328 0.195 0.000 1.271 211 H CA -1.062 55.085 56.048 0.165 0.000 1.306 211 H CB 0.664 30.504 29.762 0.129 0.000 1.839 211 H HN 0.282 nan 8.280 nan 0.000 0.627 212 D N 0.518 121.132 120.400 0.357 0.000 2.487 212 D HA 0.016 4.656 4.640 0.000 0.000 0.243 212 D C -0.104 176.366 176.300 0.283 0.000 1.154 212 D CA 0.805 54.963 54.000 0.264 0.000 0.876 212 D CB -0.120 40.804 40.800 0.206 0.000 1.161 212 D HN 0.638 nan 8.370 nan 0.000 0.478 213 N N 1.963 120.768 118.700 0.176 0.000 2.754 213 N HA -0.220 4.520 4.740 0.000 0.000 0.248 213 N C -0.274 175.297 175.510 0.101 0.000 1.093 213 N CA 0.347 53.458 53.050 0.102 0.000 0.699 213 N CB -1.381 37.148 38.487 0.069 0.000 1.016 213 N HN 0.541 nan 8.380 nan 0.000 0.552 214 I N 0.652 121.274 120.570 0.086 0.000 2.815 214 I HA 0.029 4.199 4.170 0.000 0.000 0.291 214 I C 1.201 177.384 176.117 0.110 0.000 1.209 214 I CA 0.458 61.838 61.300 0.134 0.000 1.431 214 I CB 0.430 38.554 38.000 0.207 0.000 1.351 214 I HN 0.250 nan 8.210 nan 0.000 0.585 215 A N 7.225 130.120 122.820 0.124 0.000 2.340 215 A HA 0.769 5.089 4.320 0.000 0.000 0.331 215 A C -1.048 176.632 177.584 0.159 0.000 1.140 215 A CA -0.495 51.556 52.037 0.024 0.000 0.801 215 A CB 1.459 20.463 19.000 0.006 0.000 1.234 215 A HN 0.558 nan 8.150 nan 0.000 0.469 216 L N 2.691 123.967 121.223 0.089 0.000 2.376 216 L HA 0.686 5.026 4.340 0.000 0.000 0.275 216 L C -1.036 175.879 176.870 0.075 0.000 0.987 216 L CA -0.364 54.528 54.840 0.086 0.000 0.828 216 L CB 1.311 43.514 42.059 0.240 0.000 1.249 216 L HN 0.686 nan 8.230 nan 0.000 0.409 217 I N 5.008 125.617 120.570 0.065 0.000 2.377 217 I HA 0.523 4.693 4.170 0.000 0.000 0.293 217 I C -0.639 175.546 176.117 0.114 0.000 0.987 217 I CA -0.638 60.684 61.300 0.038 0.000 1.185 217 I CB 0.762 38.737 38.000 -0.043 0.000 1.341 217 I HN 0.832 nan 8.210 nan 0.000 0.455 218 R N 5.878 126.467 120.500 0.149 0.000 2.288 218 R HA 0.423 4.763 4.340 0.000 0.000 0.326 218 R C -1.421 174.960 176.300 0.135 0.000 0.959 218 R CA -0.292 55.939 56.100 0.218 0.000 0.834 218 R CB 1.331 31.779 30.300 0.246 0.000 1.157 218 R HN 0.642 nan 8.270 nan 0.000 0.470 219 S N 2.784 118.571 115.700 0.145 0.000 2.498 219 S HA 0.663 5.133 4.470 0.000 0.000 0.317 219 S C -0.587 174.006 174.600 -0.012 0.000 1.090 219 S CA -0.484 57.732 58.200 0.026 0.000 1.089 219 S CB 1.404 64.688 63.200 0.140 0.000 0.997 219 S HN 0.812 nan 8.310 nan 0.000 0.470 220 G N 2.813 111.292 108.800 -0.535 0.000 2.537 220 G HA2 0.667 4.627 3.960 0.000 0.000 0.308 220 G HA3 0.667 4.627 3.960 0.000 0.000 0.308 220 G C -1.808 173.122 174.900 0.050 0.000 1.237 220 G CA -0.705 44.260 45.100 -0.225 0.000 0.968 220 G HN 0.576 nan 8.290 nan 0.000 0.481 221 Q N 0.274 120.303 119.800 0.381 0.000 2.323 221 Q HA 0.491 4.831 4.340 0.000 0.000 0.271 221 Q C -1.590 174.659 176.000 0.415 0.000 1.048 221 Q CA -0.723 55.300 55.803 0.367 0.000 0.792 221 Q CB 2.950 31.923 28.738 0.392 0.000 1.280 221 Q HN 0.496 nan 8.270 nan 0.000 0.441 222 D N 1.726 122.282 120.400 0.260 0.000 2.542 222 D HA 0.290 4.930 4.640 0.000 0.000 0.252 222 D C -1.029 175.306 176.300 0.058 0.000 1.222 222 D CA -0.657 53.393 54.000 0.083 0.000 0.895 222 D CB 0.632 41.418 40.800 -0.022 0.000 1.207 222 D HN 0.762 nan 8.370 nan 0.000 0.558 223 W N 3.708 124.922 121.300 -0.144 0.000 2.818 223 W HA 0.567 5.227 4.660 0.000 0.000 0.403 223 W C 0.836 177.325 176.519 -0.050 0.000 0.991 223 W CA -0.104 57.161 57.345 -0.133 0.000 1.925 223 W CB -0.199 29.159 29.460 -0.170 0.000 1.166 223 W HN 0.337 nan 8.180 nan 0.000 0.605 224 A N 1.137 123.745 122.820 -0.353 0.000 1.940 224 A HA -0.190 4.130 4.320 0.000 0.000 0.219 224 A C 1.659 179.170 177.584 -0.123 0.000 1.176 224 A CA 2.155 54.012 52.037 -0.301 0.000 0.631 224 A CB -0.480 18.344 19.000 -0.294 0.000 0.814 224 A HN 0.329 nan 8.150 nan 0.000 0.446 225 D N -0.541 119.805 120.400 -0.090 0.000 2.349 225 D HA 0.330 4.970 4.640 0.000 0.000 0.214 225 D C 0.687 176.982 176.300 -0.009 0.000 1.063 225 D CA 0.633 54.600 54.000 -0.055 0.000 0.847 225 D CB 0.016 40.767 40.800 -0.082 0.000 0.933 225 D HN 0.411 nan 8.370 nan 0.000 0.513 226 A N 1.136 123.977 122.820 0.034 0.000 2.462 226 A HA 0.141 4.461 4.320 0.000 0.000 0.243 226 A C 0.857 178.486 177.584 0.075 0.000 1.076 226 A CA -0.101 51.978 52.037 0.071 0.000 0.773 226 A CB 0.939 20.020 19.000 0.135 0.000 1.010 226 A HN -0.158 nan 8.150 nan 0.000 0.493 227 E N 0.614 120.850 120.200 0.060 0.000 2.385 227 E HA 0.410 4.760 4.350 0.000 0.000 0.254 227 E C 1.665 178.308 176.600 0.072 0.000 1.228 227 E CA 0.411 56.844 56.400 0.055 0.000 0.956 227 E CB 0.536 30.258 29.700 0.036 0.000 1.116 227 E HN 0.657 nan 8.360 nan 0.000 0.507 228 A N 1.176 124.032 122.820 0.060 0.000 1.873 228 A HA -0.263 4.057 4.320 0.000 0.000 0.218 228 A C 1.537 179.159 177.584 0.063 0.000 1.193 228 A CA 2.622 54.697 52.037 0.064 0.000 0.629 228 A CB -0.757 18.272 19.000 0.048 0.000 0.826 228 A HN 0.666 nan 8.150 nan 0.000 0.447 229 D N -0.757 119.673 120.400 0.050 0.000 2.183 229 D HA -0.159 4.481 4.640 0.000 0.000 0.203 229 D C 1.738 178.071 176.300 0.055 0.000 0.969 229 D CA 1.450 55.477 54.000 0.045 0.000 0.842 229 D CB -0.647 40.172 40.800 0.032 0.000 0.957 229 D HN 0.669 nan 8.370 nan 0.000 0.484 230 E N 0.326 120.565 120.200 0.065 0.000 2.072 230 E HA -0.119 4.231 4.350 0.000 0.000 0.190 230 E C 2.250 178.924 176.600 0.123 0.000 0.982 230 E CA 0.377 56.827 56.400 0.082 0.000 0.803 230 E CB 0.095 29.840 29.700 0.075 0.000 0.755 230 E HN 0.149 nan 8.360 nan 0.000 0.453 231 R N 0.096 120.680 120.500 0.141 0.000 2.091 231 R HA -0.104 4.236 4.340 0.000 0.000 0.238 231 R C 2.589 178.962 176.300 0.123 0.000 1.136 231 R CA 1.596 57.808 56.100 0.186 0.000 0.959 231 R CB -0.222 30.208 30.300 0.217 0.000 0.856 231 R HN 0.084 nan 8.270 nan 0.000 0.437 232 S N 1.044 116.795 115.700 0.084 0.000 2.383 232 S HA -0.106 4.364 4.470 0.000 0.000 0.229 232 S C 1.915 176.531 174.600 0.026 0.000 1.030 232 S CA 0.961 59.188 58.200 0.044 0.000 1.002 232 S CB -0.137 63.086 63.200 0.038 0.000 0.829 232 S HN 0.233 nan 8.310 nan 0.000 0.467 233 L N -0.352 120.902 121.223 0.051 0.000 2.056 233 L HA -0.122 4.218 4.340 0.000 0.000 0.207 233 L C 2.355 179.256 176.870 0.052 0.000 1.078 233 L CA 1.509 56.377 54.840 0.046 0.000 0.749 233 L CB -0.448 41.646 42.059 0.058 0.000 0.901 233 L HN 0.360 nan 8.230 nan 0.000 0.433 234 Y N 0.517 120.800 120.300 -0.029 0.000 2.145 234 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 234 Y C 2.275 178.098 175.900 -0.129 0.000 1.145 234 Y CA 1.588 59.648 58.100 -0.066 0.000 1.148 234 Y CB -0.255 38.155 38.460 -0.084 0.000 0.981 234 Y HN -0.002 nan 8.280 nan 0.000 0.507 235 L N -0.262 120.790 121.223 -0.284 0.000 2.093 235 L HA -0.166 4.174 4.340 0.000 0.000 0.208 235 L C 1.757 178.478 176.870 -0.249 0.000 1.085 235 L CA 1.425 56.046 54.840 -0.365 0.000 0.755 235 L CB -0.404 41.542 42.059 -0.189 0.000 0.904 235 L HN 0.208 nan 8.230 nan 0.000 0.435 236 D N -1.001 119.310 120.400 -0.147 0.000 2.277 236 D HA -0.063 4.577 4.640 0.000 0.000 0.209 236 D C 2.038 178.284 176.300 -0.090 0.000 0.970 236 D CA 0.752 54.697 54.000 -0.093 0.000 0.874 236 D CB 0.347 41.120 40.800 -0.045 0.000 0.982 236 D HN 0.270 nan 8.370 nan 0.000 0.504 237 E N -0.080 120.062 120.200 -0.096 0.000 2.256 237 E HA 0.180 4.530 4.350 0.000 0.000 0.198 237 E C 2.338 178.892 176.600 -0.077 0.000 0.908 237 E CA 0.057 56.420 56.400 -0.062 0.000 0.915 237 E CB 0.631 30.317 29.700 -0.024 0.000 0.890 237 E HN 0.254 nan 8.360 nan 0.000 0.484 238 I N 0.798 121.290 120.570 -0.130 0.000 2.429 238 I HA -0.114 4.056 4.170 0.000 0.000 0.247 238 I C 2.386 178.372 176.117 -0.218 0.000 1.099 238 I CA 0.299 61.532 61.300 -0.111 0.000 1.422 238 I CB -0.039 37.975 38.000 0.024 0.000 1.112 238 I HN 0.027 nan 8.210 nan 0.000 0.430 239 L N 2.439 123.365 121.223 -0.496 0.000 2.042 239 L HA -0.072 4.268 4.340 0.000 0.000 0.210 239 L C -0.627 176.140 176.870 -0.171 0.000 1.076 239 L CA 2.391 56.980 54.840 -0.419 0.000 0.749 239 L CB -1.665 40.022 42.059 -0.620 0.000 0.893 239 L HN 0.041 nan 8.230 nan 0.000 0.432 240 P HA -0.157 nan 4.420 nan 0.000 0.215 240 P C 1.742 179.026 177.300 -0.027 0.000 1.153 240 P CA 2.350 65.414 63.100 -0.059 0.000 0.853 240 P CB -0.434 31.236 31.700 -0.051 0.000 0.788 241 T N -2.162 112.376 114.554 -0.027 0.000 2.746 241 T HA -0.163 4.187 4.350 0.000 0.000 0.267 241 T C 1.765 176.481 174.700 0.027 0.000 1.039 241 T CA 1.095 63.202 62.100 0.012 0.000 1.142 241 T CB -1.315 67.564 68.868 0.018 0.000 0.866 241 T HN -0.057 nan 8.240 nan 0.000 0.444 242 L N 1.270 122.488 121.223 -0.009 0.000 2.017 242 L HA 0.023 4.363 4.340 0.000 0.000 0.208 242 L C 2.717 179.493 176.870 -0.156 0.000 1.073 242 L CA 2.056 56.869 54.840 -0.046 0.000 0.745 242 L CB -1.295 40.729 42.059 -0.058 0.000 0.894 242 L HN 0.270 nan 8.230 nan 0.000 0.432 243 Q N -0.580 119.144 119.800 -0.127 0.000 2.096 243 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 243 Q C 2.533 178.535 176.000 0.003 0.000 0.982 243 Q CA 2.229 57.987 55.803 -0.075 0.000 0.850 243 Q CB -0.672 28.093 28.738 0.043 0.000 0.901 243 Q HN 0.629 nan 8.270 nan 0.000 0.422 244 S N -1.114 114.613 115.700 0.045 0.000 2.359 244 S HA -0.128 4.342 4.470 0.000 0.000 0.224 244 S C 1.871 176.570 174.600 0.165 0.000 1.035 244 S CA 1.504 59.766 58.200 0.104 0.000 1.018 244 S CB -0.867 62.393 63.200 0.101 0.000 0.876 244 S HN 0.653 nan 8.310 nan 0.000 0.448 245 G N 1.410 110.313 108.800 0.172 0.000 2.418 245 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 245 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 245 G C 1.480 176.512 174.900 0.219 0.000 1.158 245 G CA 1.020 46.301 45.100 0.301 0.000 0.771 245 G HN 0.417 nan 8.290 nan 0.000 0.545 246 M N 1.061 120.679 119.600 0.029 0.000 2.117 246 M HA -0.008 4.472 4.480 0.000 0.000 0.262 246 M C 2.064 178.367 176.300 0.005 0.000 1.065 246 M CA 1.006 56.267 55.300 -0.066 0.000 1.114 246 M CB -1.110 31.325 32.600 -0.274 0.000 1.361 246 M HN 0.093 nan 8.290 nan 0.000 0.408 247 D N 0.046 120.480 120.400 0.056 0.000 2.123 247 D HA -0.181 4.459 4.640 0.000 0.000 0.196 247 D C 1.796 178.133 176.300 0.062 0.000 0.992 247 D CA 1.070 55.112 54.000 0.071 0.000 0.833 247 D CB -0.514 40.345 40.800 0.098 0.000 0.954 247 D HN 0.309 nan 8.370 nan 0.000 0.455 248 F N 1.208 121.158 119.950 0.000 0.000 2.069 248 F HA -0.158 4.370 4.527 0.001 0.000 0.298 248 F C 2.141 177.883 175.800 -0.095 0.000 1.113 248 F CA 1.308 59.303 58.000 -0.008 0.000 1.214 248 F CB -0.367 38.645 39.000 0.019 0.000 0.978 248 F HN -0.096 nan 8.300 nan 0.000 0.474 249 L N -0.033 121.073 121.223 -0.194 0.000 2.083 249 L HA -0.198 4.142 4.340 0.000 0.000 0.209 249 L C 2.731 179.366 176.870 -0.393 0.000 1.083 249 L CA 1.514 56.094 54.840 -0.432 0.000 0.752 249 L CB -0.730 41.060 42.059 -0.448 0.000 0.899 249 L HN 0.140 nan 8.230 nan 0.000 0.433 250 R N 0.143 120.500 120.500 -0.237 0.000 2.096 250 R HA -0.165 4.175 4.340 0.000 0.000 0.235 250 R C 1.054 177.241 176.300 -0.188 0.000 1.127 250 R CA 1.800 57.799 56.100 -0.169 0.000 0.968 250 R CB 0.053 30.316 30.300 -0.063 0.000 0.861 250 R HN 0.359 nan 8.270 nan 0.000 0.440 251 D N -1.089 119.176 120.400 -0.225 0.000 2.407 251 D HA 0.064 4.704 4.640 0.000 0.000 0.208 251 D C 0.076 176.203 176.300 -0.288 0.000 1.083 251 D CA 0.278 54.159 54.000 -0.198 0.000 0.844 251 D CB 0.432 41.163 40.800 -0.115 0.000 0.967 251 D HN 0.190 nan 8.370 nan 0.000 0.506 252 N N 0.207 118.608 118.700 -0.499 0.000 2.377 252 N HA 0.097 4.837 4.740 0.000 0.000 0.259 252 N C 1.447 176.650 175.510 -0.511 0.000 1.332 252 N CA -0.035 52.673 53.050 -0.571 0.000 0.877 252 N CB 1.567 39.432 38.487 -1.035 0.000 1.299 252 N HN 0.027 nan 8.380 nan 0.000 0.501 253 G N 2.810 111.355 108.800 -0.425 0.000 2.514 253 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 253 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 253 G C -0.768 173.950 174.900 -0.303 0.000 1.198 253 G CA 0.984 45.837 45.100 -0.412 0.000 0.780 253 G HN 0.247 nan 8.290 nan 0.000 0.565 254 P HA -0.089 nan 4.420 nan 0.000 0.216 254 P C 2.157 179.403 177.300 -0.089 0.000 1.150 254 P CA 2.056 65.088 63.100 -0.113 0.000 0.843 254 P CB -0.214 31.439 31.700 -0.079 0.000 0.787 255 A N -0.605 122.161 122.820 -0.090 0.000 1.978 255 A HA -0.139 4.181 4.320 0.000 0.000 0.220 255 A C 2.024 179.628 177.584 0.033 0.000 1.170 255 A CA 2.279 54.306 52.037 -0.017 0.000 0.636 255 A CB -1.426 17.578 19.000 0.007 0.000 0.810 255 A HN 0.259 nan 8.150 nan 0.000 0.448 256 V N -5.460 114.450 119.914 -0.007 0.000 3.605 256 V HA 0.590 4.710 4.120 0.000 0.000 0.284 256 V C 1.145 177.283 176.094 0.074 0.000 1.386 256 V CA 0.736 63.105 62.300 0.116 0.000 1.053 256 V CB -0.441 31.544 31.823 0.270 0.000 0.857 256 V HN 1.547 nan 8.190 nan 0.000 0.436 257 G N -0.042 108.679 108.800 -0.131 0.000 2.130 257 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 257 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 257 G C 0.065 174.598 174.900 -0.611 0.000 0.999 257 G CA 0.032 45.003 45.100 -0.216 0.000 0.686 257 G HN 1.095 nan 8.290 nan 0.000 0.515 258 C N 1.389 120.138 119.300 -0.918 0.000 2.223 258 C HA 0.689 5.149 4.460 0.000 0.000 0.324 258 C C 1.846 176.419 174.990 -0.695 0.000 1.196 258 C CA -0.924 57.262 59.018 -1.386 0.000 1.628 258 C CB -1.145 25.545 27.740 -1.750 0.000 2.229 258 C HN 0.360 nan 8.230 nan 0.000 0.486 259 Y N 3.134 123.156 120.300 -0.463 0.000 2.224 259 Y HA 0.075 4.625 4.550 0.001 0.000 0.289 259 Y C 1.820 177.529 175.900 -0.318 0.000 1.146 259 Y CA 1.570 59.485 58.100 -0.308 0.000 1.182 259 Y CB -0.215 38.108 38.460 -0.228 0.000 0.983 259 Y HN 0.684 nan 8.280 nan 0.000 0.524 260 S N -0.616 114.987 115.700 -0.162 0.000 2.562 260 S HA 0.454 4.924 4.470 0.000 0.000 0.274 260 S C -1.656 172.848 174.600 -0.161 0.000 1.160 260 S CA -0.854 57.249 58.200 -0.162 0.000 0.933 260 S CB 0.897 63.998 63.200 -0.166 0.000 1.100 260 S HN 0.248 nan 8.310 nan 0.000 0.468 261 N N 2.330 120.933 118.700 -0.161 0.000 2.410 261 N HA 0.540 5.280 4.740 0.000 0.000 0.287 261 N C -1.347 174.119 175.510 -0.074 0.000 1.044 261 N CA -0.516 52.456 53.050 -0.130 0.000 0.881 261 N CB 1.173 39.534 38.487 -0.209 0.000 1.405 261 N HN 0.594 nan 8.380 nan 0.000 0.490 262 R N 2.380 122.845 120.500 -0.059 0.000 2.534 262 R HA 0.429 4.769 4.340 0.000 0.000 0.301 262 R C -1.429 174.857 176.300 -0.024 0.000 0.961 262 R CA -0.773 55.209 56.100 -0.197 0.000 0.871 262 R CB 1.668 31.745 30.300 -0.370 0.000 1.170 262 R HN 0.387 nan 8.270 nan 0.000 0.446 263 F N 4.574 124.402 119.950 -0.204 0.000 2.382 263 F HA 0.358 4.885 4.527 0.001 0.000 0.361 263 F C -0.513 175.248 175.800 -0.065 0.000 1.109 263 F CA -1.170 56.790 58.000 -0.067 0.000 1.031 263 F CB 1.073 40.084 39.000 0.020 0.000 1.234 263 F HN 0.261 nan 8.300 nan 0.000 0.445 264 V N 3.823 123.542 119.914 -0.326 0.000 2.815 264 V HA 0.768 4.888 4.120 0.000 0.000 0.314 264 V C -1.014 174.874 176.094 -0.343 0.000 1.064 264 V CA -0.969 61.154 62.300 -0.295 0.000 0.952 264 V CB 1.923 33.578 31.823 -0.279 0.000 1.020 264 V HN 0.773 nan 8.190 nan 0.000 0.439 265 R N 2.605 123.026 120.500 -0.131 0.000 2.494 265 R HA 0.514 4.854 4.340 0.000 0.000 0.305 265 R C -0.334 176.037 176.300 0.118 0.000 0.959 265 R CA -0.289 55.784 56.100 -0.046 0.000 0.864 265 R CB 1.233 31.446 30.300 -0.145 0.000 1.159 265 R HN 0.951 nan 8.270 nan 0.000 0.446 266 N N 2.917 121.688 118.700 0.120 0.000 2.479 266 N HA 0.241 4.981 4.740 0.000 0.000 0.257 266 N C -0.416 175.231 175.510 0.228 0.000 1.232 266 N CA 0.300 53.452 53.050 0.169 0.000 0.920 266 N CB 0.534 39.113 38.487 0.153 0.000 1.105 266 N HN 0.517 nan 8.380 nan 0.000 0.444 267 I N -2.562 118.124 120.570 0.193 0.000 3.042 267 I HA 0.579 4.749 4.170 0.000 0.000 0.310 267 I C -0.584 175.581 176.117 0.081 0.000 1.117 267 I CA -1.276 60.112 61.300 0.146 0.000 1.003 267 I CB 1.961 40.032 38.000 0.117 0.000 1.228 267 I HN 0.385 nan 8.210 nan 0.000 0.443 268 D N 2.613 123.036 120.400 0.038 0.000 2.447 268 D HA 0.110 4.750 4.640 0.000 0.000 0.265 268 D C 0.797 177.107 176.300 0.017 0.000 1.250 268 D CA -0.436 53.577 54.000 0.021 0.000 1.046 268 D CB 0.914 41.715 40.800 0.002 0.000 1.095 268 D HN 0.622 nan 8.370 nan 0.000 0.555 269 I N -0.324 120.253 120.570 0.012 0.000 2.700 269 I HA -0.170 4.000 4.170 0.000 0.000 0.261 269 I C 0.704 176.814 176.117 -0.012 0.000 1.219 269 I CA 1.288 62.590 61.300 0.005 0.000 1.463 269 I CB -0.362 37.640 38.000 0.004 0.000 1.092 269 I HN 0.259 nan 8.210 nan 0.000 0.452 270 D N -0.235 120.151 120.400 -0.023 0.000 2.369 270 D HA 0.249 4.889 4.640 0.000 0.000 0.211 270 D C 1.708 177.969 176.300 -0.066 0.000 1.077 270 D CA 0.901 54.877 54.000 -0.040 0.000 0.842 270 D CB 0.456 41.232 40.800 -0.040 0.000 0.947 270 D HN 0.367 nan 8.370 nan 0.000 0.509 271 G N 1.231 109.990 108.800 -0.068 0.000 2.175 271 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 271 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 271 G C 0.195 174.937 174.900 -0.262 0.000 0.982 271 G CA -0.463 44.560 45.100 -0.129 0.000 0.641 271 G HN 0.190 nan 8.290 nan 0.000 0.527 272 N N 0.584 119.174 118.700 -0.184 0.000 2.513 272 N HA 0.412 5.152 4.740 0.000 0.000 0.268 272 N C 0.150 175.590 175.510 -0.115 0.000 1.180 272 N CA 0.098 53.027 53.050 -0.201 0.000 0.948 272 N CB 0.305 38.742 38.487 -0.084 0.000 1.083 272 N HN 0.042 nan 8.380 nan 0.000 0.455 273 F N 1.279 121.229 119.950 -0.001 0.000 2.471 273 F HA 0.224 4.751 4.527 0.001 0.000 0.353 273 F C 0.993 176.788 175.800 -0.007 0.000 1.113 273 F CA -0.257 57.752 58.000 0.015 0.000 1.262 273 F CB 0.201 39.229 39.000 0.047 0.000 1.146 273 F HN 0.120 nan 8.300 nan 0.000 0.578 274 L N 2.212 123.552 121.223 0.196 0.000 2.313 274 L HA 0.410 4.750 4.340 0.000 0.000 0.268 274 L C -0.024 176.748 176.870 -0.164 0.000 1.010 274 L CA -0.988 53.856 54.840 0.006 0.000 0.814 274 L CB 1.186 43.236 42.059 -0.015 0.000 1.304 274 L HN 0.328 nan 8.230 nan 0.000 0.441 275 D N 2.455 122.601 120.400 -0.423 0.000 3.085 275 D HA 0.408 5.048 4.640 0.000 0.000 0.243 275 D C -0.824 174.612 176.300 -1.440 0.000 1.232 275 D CA 0.354 53.654 54.000 -1.167 0.000 0.913 275 D CB -0.140 39.944 40.800 -1.192 0.000 1.108 275 D HN 0.075 nan 8.370 nan 0.000 0.468 276 L N 0.010 120.803 121.223 -0.717 0.000 2.445 276 L HA 0.462 4.802 4.340 0.000 0.000 0.262 276 L C 0.023 176.961 176.870 0.114 0.000 0.974 276 L CA -0.639 54.065 54.840 -0.225 0.000 0.822 276 L CB 2.233 44.284 42.059 -0.015 0.000 1.339 276 L HN -0.087 nan 8.230 nan 0.000 0.409 277 S N 0.512 116.446 115.700 0.389 0.000 2.618 277 S HA 0.947 5.417 4.470 0.000 0.000 0.277 277 S C -1.409 173.499 174.600 0.512 0.000 1.138 277 S CA -0.779 57.620 58.200 0.331 0.000 0.844 277 S CB 2.173 65.545 63.200 0.287 0.000 1.127 277 S HN 0.663 nan 8.310 nan 0.000 0.474 278 Y N -1.135 119.340 120.300 0.292 0.000 2.641 278 Y HA 0.565 5.115 4.550 -0.000 0.000 0.333 278 Y C -0.992 175.152 175.900 0.406 0.000 1.174 278 Y CA -1.135 57.178 58.100 0.355 0.000 1.057 278 Y CB 0.726 39.377 38.460 0.319 0.000 1.322 278 Y HN 0.858 nan 8.280 nan 0.000 0.457 279 N N 1.991 121.043 118.700 0.586 0.000 2.514 279 N HA 0.414 5.154 4.740 0.000 0.000 0.277 279 N C -1.317 174.442 175.510 0.416 0.000 1.126 279 N CA -0.304 53.002 53.050 0.426 0.000 0.978 279 N CB 0.690 39.349 38.487 0.286 0.000 1.106 279 N HN 0.732 nan 8.380 nan 0.000 0.461 280 I N 2.325 123.066 120.570 0.285 0.000 2.354 280 I HA 0.333 4.503 4.170 0.000 0.000 0.286 280 I C 0.421 176.610 176.117 0.120 0.000 1.007 280 I CA -0.698 60.733 61.300 0.217 0.000 1.167 280 I CB 1.735 39.833 38.000 0.163 0.000 1.320 280 I HN 0.510 nan 8.210 nan 0.000 0.458 281 G N 4.250 113.111 108.800 0.101 0.000 2.626 281 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 281 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 281 G C -1.365 173.596 174.900 0.103 0.000 1.385 281 G CA -0.423 44.753 45.100 0.126 0.000 0.957 281 G HN 0.553 nan 8.290 nan 0.000 0.504 282 H N 0.842 119.915 119.070 0.006 0.000 2.504 282 H HA 0.485 5.041 4.556 0.000 0.000 0.322 282 H C -1.064 174.170 175.328 -0.156 0.000 1.055 282 H CA -0.023 56.066 56.048 0.069 0.000 1.231 282 H CB 1.167 30.948 29.762 0.033 0.000 1.417 282 H HN 0.558 nan 8.280 nan 0.000 0.472 283 W N 1.211 122.497 121.300 -0.023 0.000 2.666 283 W HA 0.491 5.151 4.660 0.000 0.000 0.334 283 W C 0.854 177.177 176.519 -0.327 0.000 1.051 283 W CA -0.774 56.436 57.345 -0.226 0.000 1.224 283 W CB 1.422 30.789 29.460 -0.156 0.000 1.405 283 W HN 0.727 nan 8.180 nan 0.000 0.513 284 A N 1.681 124.222 122.820 -0.465 0.000 2.070 284 A HA 0.088 4.408 4.320 0.000 0.000 0.220 284 A C 0.597 178.267 177.584 0.144 0.000 1.159 284 A CA 1.740 53.596 52.037 -0.300 0.000 0.656 284 A CB -0.497 18.269 19.000 -0.390 0.000 0.800 284 A HN 0.602 nan 8.150 nan 0.000 0.453 285 S N -3.412 112.369 115.700 0.134 0.000 2.552 285 S HA 0.413 4.883 4.470 0.000 0.000 0.272 285 S C 0.063 174.691 174.600 0.048 0.000 1.150 285 S CA -0.117 58.149 58.200 0.111 0.000 0.849 285 S CB 0.587 63.837 63.200 0.084 0.000 1.113 285 S HN 0.543 nan 8.310 nan 0.000 0.458 286 L N 1.762 122.966 121.223 -0.032 0.000 2.046 286 L HA -0.050 4.290 4.340 0.000 0.000 0.208 286 L C 2.274 179.072 176.870 -0.119 0.000 1.077 286 L CA 2.766 57.533 54.840 -0.121 0.000 0.747 286 L CB -0.865 41.072 42.059 -0.203 0.000 0.896 286 L HN 0.941 nan 8.230 nan 0.000 0.432 287 D N -1.440 118.924 120.400 -0.060 0.000 2.144 287 D HA -0.287 4.353 4.640 0.000 0.000 0.199 287 D C 1.857 178.130 176.300 -0.045 0.000 0.984 287 D CA 1.457 55.430 54.000 -0.044 0.000 0.834 287 D CB -0.451 40.340 40.800 -0.015 0.000 0.955 287 D HN 0.563 nan 8.370 nan 0.000 0.465 288 Q N -0.144 119.658 119.800 0.002 0.000 2.124 288 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 288 Q C 2.386 178.318 176.000 -0.112 0.000 0.977 288 Q CA 0.835 56.685 55.803 0.079 0.000 0.850 288 Q CB -0.153 28.728 28.738 0.239 0.000 0.901 288 Q HN 0.233 nan 8.270 nan 0.000 0.429 289 L N 1.147 122.084 121.223 -0.478 0.000 2.046 289 L HA -0.197 4.143 4.340 0.000 0.000 0.208 289 L C 1.783 178.360 176.870 -0.487 0.000 1.077 289 L CA 1.843 56.019 54.840 -1.108 0.000 0.747 289 L CB -0.273 41.070 42.059 -1.193 0.000 0.896 289 L HN 0.148 nan 8.230 nan 0.000 0.432 290 E N -0.829 119.214 120.200 -0.263 0.000 2.058 290 E HA -0.229 4.121 4.350 0.000 0.000 0.194 290 E C 2.227 178.731 176.600 -0.161 0.000 0.997 290 E CA 1.253 57.567 56.400 -0.144 0.000 0.801 290 E CB -0.115 29.544 29.700 -0.070 0.000 0.746 290 E HN 0.404 nan 8.360 nan 0.000 0.450 291 R N 0.087 120.517 120.500 -0.116 0.000 2.073 291 R HA -0.174 4.166 4.340 0.000 0.000 0.234 291 R C 2.005 178.248 176.300 -0.095 0.000 1.134 291 R CA 1.317 57.356 56.100 -0.101 0.000 0.952 291 R CB -1.063 29.225 30.300 -0.019 0.000 0.850 291 R HN 0.381 nan 8.270 nan 0.000 0.433 292 W N 2.490 123.686 121.300 -0.173 0.000 2.335 292 W HA -0.266 4.396 4.660 0.003 0.000 0.311 292 W C 2.518 178.917 176.519 -0.200 0.000 1.213 292 W CA 2.614 59.902 57.345 -0.095 0.000 1.274 292 W CB -0.363 29.130 29.460 0.054 0.000 1.148 292 W HN 0.226 nan 8.180 nan 0.000 0.498 293 S N 0.444 115.999 115.700 -0.241 0.000 2.383 293 S HA -0.316 4.154 4.470 0.000 0.000 0.229 293 S C 1.567 175.728 174.600 -0.732 0.000 1.030 293 S CA 1.620 59.470 58.200 -0.583 0.000 1.002 293 S CB -1.094 61.888 63.200 -0.364 0.000 0.829 293 S HN 0.686 nan 8.310 nan 0.000 0.467 294 E N 1.154 120.812 120.200 -0.904 0.000 2.479 294 E HA 0.116 4.466 4.350 0.000 0.000 0.193 294 E C 1.469 177.480 176.600 -0.980 0.000 1.049 294 E CA 0.682 56.129 56.400 -1.589 0.000 0.870 294 E CB 0.020 28.802 29.700 -1.529 0.000 0.944 294 E HN 0.716 nan 8.360 nan 0.000 0.492 295 S N -0.875 114.439 115.700 -0.645 0.000 2.727 295 S HA 0.017 4.487 4.470 0.000 0.000 0.249 295 S C 0.669 175.021 174.600 -0.415 0.000 1.079 295 S CA -0.538 57.393 58.200 -0.449 0.000 0.912 295 S CB -0.413 62.603 63.200 -0.308 0.000 0.861 295 S HN 0.319 nan 8.310 nan 0.000 0.484 296 H N 3.610 122.301 119.070 -0.632 0.000 2.764 296 H HA 0.263 4.819 4.556 0.001 0.000 0.341 296 H C -2.041 173.015 175.328 -0.454 0.000 1.072 296 H CA -0.947 54.725 56.048 -0.627 0.000 1.444 296 H CB 1.610 30.752 29.762 -1.034 0.000 1.458 296 H HN 0.094 nan 8.280 nan 0.000 0.572 297 P HA -0.162 nan 4.420 nan 0.000 0.218 297 P C 1.553 178.786 177.300 -0.110 0.000 1.149 297 P CA 2.058 64.976 63.100 -0.302 0.000 0.817 297 P CB 0.074 31.568 31.700 -0.342 0.000 0.785 298 T N -2.596 112.003 114.554 0.074 0.000 2.555 298 T HA -0.307 4.043 4.350 0.000 0.000 0.264 298 T C 1.904 176.651 174.700 0.077 0.000 1.083 298 T CA 1.545 63.740 62.100 0.158 0.000 1.179 298 T CB -1.767 67.290 68.868 0.315 0.000 0.863 298 T HN 0.170 nan 8.240 nan 0.000 0.412 299 H N 1.609 120.595 119.070 -0.140 0.000 2.353 299 H HA 0.020 4.576 4.556 -0.000 0.000 0.300 299 H C 2.387 177.737 175.328 0.037 0.000 1.090 299 H CA 1.699 57.679 56.048 -0.113 0.000 1.327 299 H CB -0.320 29.167 29.762 -0.459 0.000 1.383 299 H HN 0.382 nan 8.280 nan 0.000 0.508 300 L N 0.326 121.502 121.223 -0.079 0.000 2.079 300 L HA -0.180 4.160 4.340 0.000 0.000 0.210 300 L C 3.066 179.991 176.870 0.093 0.000 1.081 300 L CA 1.140 55.980 54.840 -0.001 0.000 0.752 300 L CB -0.414 41.589 42.059 -0.093 0.000 0.896 300 L HN 0.212 nan 8.230 nan 0.000 0.433 301 R N 0.860 121.378 120.500 0.029 0.000 2.075 301 R HA -0.138 4.202 4.340 0.000 0.000 0.232 301 R C 2.325 178.665 176.300 0.066 0.000 1.126 301 R CA 1.581 57.709 56.100 0.046 0.000 0.963 301 R CB -0.246 30.065 30.300 0.019 0.000 0.858 301 R HN 0.442 nan 8.270 nan 0.000 0.435 302 I N -1.167 119.433 120.570 0.048 0.000 2.226 302 I HA -0.239 3.931 4.170 0.000 0.000 0.245 302 I C 2.273 178.453 176.117 0.105 0.000 1.100 302 I CA 1.207 62.548 61.300 0.068 0.000 1.374 302 I CB -0.799 37.240 38.000 0.065 0.000 1.057 302 I HN 0.022 nan 8.210 nan 0.000 0.413 303 F N 2.243 122.121 119.950 -0.120 0.000 2.069 303 F HA -0.285 4.241 4.527 -0.002 0.000 0.298 303 F C 2.780 178.682 175.800 0.170 0.000 1.113 303 F CA 2.491 60.491 58.000 0.001 0.000 1.214 303 F CB -0.625 38.364 39.000 -0.020 0.000 0.978 303 F HN 0.012 nan 8.300 nan 0.000 0.474 304 T N -1.000 113.628 114.554 0.122 0.000 2.867 304 T HA -0.151 4.199 4.350 0.000 0.000 0.268 304 T C 1.882 176.605 174.700 0.038 0.000 1.057 304 T CA 2.103 64.203 62.100 0.000 0.000 1.136 304 T CB -0.544 68.367 68.868 0.071 0.000 0.874 304 T HN 0.424 nan 8.240 nan 0.000 0.466 305 T N 1.207 115.803 114.554 0.070 0.000 2.708 305 T HA -0.033 4.317 4.350 0.000 0.000 0.266 305 T C 1.381 176.114 174.700 0.055 0.000 1.037 305 T CA 1.379 63.516 62.100 0.061 0.000 1.146 305 T CB -0.595 68.317 68.868 0.073 0.000 0.865 305 T HN 0.462 nan 8.240 nan 0.000 0.435 306 F N 1.185 121.100 119.950 -0.059 0.000 2.069 306 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 306 F C 1.830 177.462 175.800 -0.281 0.000 1.113 306 F CA 1.218 59.124 58.000 -0.157 0.000 1.214 306 F CB -0.582 38.310 39.000 -0.179 0.000 0.978 306 F HN 0.062 nan 8.300 nan 0.000 0.474 307 F N 0.496 120.270 119.950 -0.293 0.000 2.184 307 F HA -0.238 4.290 4.527 0.002 0.000 0.301 307 F C 2.689 178.312 175.800 -0.295 0.000 1.076 307 F CA 1.981 59.765 58.000 -0.360 0.000 1.295 307 F CB -0.609 38.230 39.000 -0.268 0.000 1.026 307 F HN -0.065 nan 8.300 nan 0.000 0.494 308 R N -0.083 120.383 120.500 -0.057 0.000 2.127 308 R HA -0.043 4.297 4.340 0.000 0.000 0.217 308 R C 2.061 178.269 176.300 -0.153 0.000 1.074 308 R CA 1.331 57.390 56.100 -0.068 0.000 0.991 308 R CB 0.017 30.303 30.300 -0.023 0.000 0.895 308 R HN 0.314 nan 8.270 nan 0.000 0.450 309 V N -3.212 116.551 119.914 -0.251 0.000 2.492 309 V HA 0.228 4.348 4.120 0.000 0.000 0.241 309 V C 2.162 177.997 176.094 -0.431 0.000 1.041 309 V CA 0.895 63.032 62.300 -0.272 0.000 1.057 309 V CB -0.888 30.810 31.823 -0.208 0.000 0.711 309 V HN 0.208 nan 8.190 nan 0.000 0.468 310 A N 1.544 123.856 122.820 -0.846 0.000 1.933 310 A HA -0.426 3.894 4.320 0.000 0.000 0.252 310 A C 2.454 179.763 177.584 -0.457 0.000 2.192 310 A CA 4.274 55.677 52.037 -1.056 0.000 0.766 310 A CB -1.602 16.531 19.000 -1.445 0.000 0.834 310 A HN 1.352 nan 8.150 nan 0.000 0.553 311 A N -1.745 120.892 122.820 -0.305 0.000 1.877 311 A HA 0.165 4.485 4.320 0.000 0.000 0.216 311 A C 2.472 180.000 177.584 -0.093 0.000 1.186 311 A CA 2.239 54.193 52.037 -0.138 0.000 0.620 311 A CB -1.263 17.681 19.000 -0.094 0.000 0.822 311 A HN 1.258 nan 8.150 nan 0.000 0.443 312 G N -1.000 107.736 108.800 -0.108 0.000 2.777 312 G HA2 0.291 4.251 3.960 0.000 0.000 0.211 312 G HA3 0.291 4.251 3.960 0.000 0.000 0.211 312 G C 0.567 175.436 174.900 -0.052 0.000 1.149 312 G CA -0.338 44.725 45.100 -0.062 0.000 0.785 312 G HN 0.396 nan 8.290 nan 0.000 0.536 313 L N 2.212 123.383 121.223 -0.087 0.000 2.628 313 L HA 0.041 4.381 4.340 0.000 0.000 0.274 313 L C 1.698 178.572 176.870 0.008 0.000 1.209 313 L CA 0.237 55.051 54.840 -0.043 0.000 0.930 313 L CB 0.954 42.971 42.059 -0.071 0.000 1.183 313 L HN 0.309 nan 8.230 nan 0.000 0.492 314 S N 1.352 117.062 115.700 0.017 0.000 2.665 314 S HA 0.137 4.607 4.470 0.000 0.000 0.240 314 S C 1.276 175.883 174.600 0.010 0.000 1.081 314 S CA -0.415 57.795 58.200 0.017 0.000 0.887 314 S CB 0.450 63.655 63.200 0.008 0.000 0.805 314 S HN 0.653 nan 8.310 nan 0.000 0.486 315 K N -0.240 120.166 120.400 0.011 0.000 2.504 315 K HA 0.435 4.755 4.320 0.000 0.000 0.203 315 K C -0.100 176.488 176.600 -0.021 0.000 1.350 315 K CA -0.269 56.010 56.287 -0.014 0.000 0.953 315 K CB 0.112 32.607 32.500 -0.008 0.000 1.243 315 K HN 0.227 nan 8.250 nan 0.000 0.534 316 L N 2.333 123.572 121.223 0.026 0.000 2.516 316 L HA -0.015 4.325 4.340 0.000 0.000 0.288 316 L C -0.697 176.190 176.870 0.029 0.000 1.246 316 L CA 1.082 55.947 54.840 0.041 0.000 0.844 316 L CB 0.274 42.382 42.059 0.082 0.000 1.106 316 L HN 0.048 nan 8.230 nan 0.000 0.509 317 R N 5.231 125.737 120.500 0.010 0.000 2.500 317 R HA 0.595 4.935 4.340 0.000 0.000 0.299 317 R C -1.475 175.021 176.300 0.326 0.000 1.038 317 R CA -0.496 55.579 56.100 -0.042 0.000 0.903 317 R CB 1.080 30.973 30.300 -0.679 0.000 1.177 317 R HN 0.579 nan 8.270 nan 0.000 0.455 318 L N 4.258 125.838 121.223 0.595 0.000 2.362 318 L HA 0.689 5.029 4.340 0.000 0.000 0.271 318 L C -0.924 176.297 176.870 0.584 0.000 1.002 318 L CA -1.153 53.982 54.840 0.492 0.000 0.818 318 L CB 1.399 43.624 42.059 0.276 0.000 1.298 318 L HN 0.624 nan 8.230 nan 0.000 0.420 319 Y N 0.055 120.506 120.300 0.250 0.000 2.713 319 Y HA 0.648 5.198 4.550 0.000 0.000 0.335 319 Y C -1.213 174.692 175.900 0.007 0.000 1.222 319 Y CA -1.192 56.919 58.100 0.019 0.000 1.061 319 Y CB 1.227 39.799 38.460 0.186 0.000 1.314 319 Y HN 0.660 nan 8.280 nan 0.000 0.453 320 H N -0.503 118.475 119.070 -0.153 0.000 3.008 320 H HA 0.705 5.261 4.556 -0.000 0.000 0.354 320 H C -1.924 173.359 175.328 -0.075 0.000 1.252 320 H CA -0.950 55.014 56.048 -0.139 0.000 1.117 320 H CB 3.018 32.718 29.762 -0.103 0.000 1.857 320 H HN 0.910 nan 8.280 nan 0.000 0.547 321 E N 1.642 121.995 120.200 0.255 0.000 2.248 321 E HA 0.548 4.898 4.350 0.000 0.000 0.267 321 E C -1.557 175.079 176.600 0.061 0.000 0.877 321 E CA -1.121 55.374 56.400 0.159 0.000 0.759 321 E CB 3.069 32.848 29.700 0.131 0.000 1.182 321 E HN 0.336 nan 8.360 nan 0.000 0.418 322 V N 1.806 121.716 119.914 -0.008 0.000 2.638 322 V HA 0.489 4.609 4.120 0.000 0.000 0.306 322 V C -0.605 175.545 176.094 0.092 0.000 1.052 322 V CA -0.693 61.601 62.300 -0.009 0.000 0.885 322 V CB 1.891 33.663 31.823 -0.085 0.000 0.999 322 V HN 0.807 nan 8.190 nan 0.000 0.424 323 S N 2.397 118.185 115.700 0.146 0.000 2.568 323 S HA 0.860 5.330 4.470 0.000 0.000 0.293 323 S C -0.472 173.953 174.600 -0.293 0.000 1.089 323 S CA -0.737 57.524 58.200 0.102 0.000 0.945 323 S CB 2.213 65.507 63.200 0.157 0.000 1.077 323 S HN 0.991 nan 8.310 nan 0.000 0.485 324 V N -0.347 119.362 119.914 -0.342 0.000 2.960 324 V HA 0.910 5.030 4.120 0.000 0.000 0.315 324 V C -1.676 174.000 176.094 -0.696 0.000 1.087 324 V CA -0.946 60.974 62.300 -0.635 0.000 0.982 324 V CB 1.204 32.854 31.823 -0.290 0.000 1.039 324 V HN 0.723 nan 8.190 nan 0.000 0.437 325 F N 0.019 120.060 119.950 0.153 0.000 2.578 325 F HA 0.602 5.129 4.527 0.000 0.000 0.311 325 F C 0.018 175.886 175.800 0.113 0.000 1.094 325 F CA -0.946 57.139 58.000 0.141 0.000 0.923 325 F CB 1.040 40.127 39.000 0.145 0.000 1.230 325 F HN 0.477 nan 8.300 nan 0.000 0.450 326 D N 1.083 121.647 120.400 0.274 0.000 2.515 326 D HA 0.140 4.780 4.640 0.000 0.000 0.232 326 D C 1.205 177.629 176.300 0.207 0.000 1.157 326 D CA 0.605 54.724 54.000 0.197 0.000 0.871 326 D CB 0.943 41.836 40.800 0.154 0.000 1.200 326 D HN 0.709 nan 8.370 nan 0.000 0.466 327 A N 2.382 125.306 122.820 0.172 0.000 1.927 327 A HA -0.223 4.097 4.320 0.000 0.000 0.220 327 A C 1.995 179.653 177.584 0.123 0.000 1.185 327 A CA 2.515 54.648 52.037 0.161 0.000 0.639 327 A CB -0.666 18.426 19.000 0.153 0.000 0.820 327 A HN 0.612 nan 8.150 nan 0.000 0.451 328 A N -1.103 121.777 122.820 0.100 0.000 2.119 328 A HA 0.033 4.353 4.320 0.000 0.000 0.216 328 A C 0.948 178.555 177.584 0.037 0.000 1.152 328 A CA 1.190 53.266 52.037 0.064 0.000 0.708 328 A CB -0.183 18.851 19.000 0.056 0.000 0.805 328 A HN 0.375 nan 8.150 nan 0.000 0.460 329 D N 0.582 121.017 120.400 0.059 0.000 2.706 329 D HA 0.212 4.852 4.640 0.000 0.000 0.236 329 D C -0.240 176.003 176.300 -0.095 0.000 1.231 329 D CA 0.398 54.412 54.000 0.022 0.000 0.828 329 D CB 0.099 40.965 40.800 0.110 0.000 1.015 329 D HN 0.566 nan 8.370 nan 0.000 0.484 330 Q N 0.164 119.879 119.800 -0.142 0.000 2.340 330 Q HA 0.621 4.961 4.340 0.000 0.000 0.276 330 Q C -1.438 174.334 176.000 -0.381 0.000 1.048 330 Q CA -0.844 54.749 55.803 -0.350 0.000 0.832 330 Q CB 3.048 31.638 28.738 -0.247 0.000 1.373 330 Q HN -0.033 nan 8.270 nan 0.000 0.409 331 L N 1.846 122.700 121.223 -0.615 0.000 2.482 331 L HA 0.522 4.862 4.340 0.000 0.000 0.263 331 L C -2.153 174.341 176.870 -0.626 0.000 0.957 331 L CA -0.294 54.271 54.840 -0.459 0.000 0.836 331 L CB 1.849 43.798 42.059 -0.184 0.000 1.324 331 L HN 0.584 nan 8.230 nan 0.000 0.406 332 Y N 2.505 122.817 120.300 0.020 0.000 2.363 332 Y HA 0.576 5.126 4.550 0.000 0.000 0.325 332 Y C -0.272 175.623 175.900 -0.008 0.000 0.984 332 Y CA -0.680 57.411 58.100 -0.014 0.000 1.248 332 Y CB 1.503 40.032 38.460 0.114 0.000 1.116 332 Y HN 0.444 nan 8.280 nan 0.000 0.470 333 E N 2.965 123.132 120.200 -0.055 0.000 2.199 333 E HA 0.508 4.859 4.350 0.000 0.000 0.269 333 E C -1.576 174.975 176.600 -0.081 0.000 0.899 333 E CA -1.033 55.445 56.400 0.130 0.000 0.772 333 E CB 2.091 32.036 29.700 0.408 0.000 1.155 333 E HN 0.499 nan 8.360 nan 0.000 0.408 334 Y N 1.198 121.705 120.300 0.346 0.000 2.477 334 Y HA 0.514 5.064 4.550 -0.000 0.000 0.347 334 Y C -0.265 175.736 175.900 0.169 0.000 0.981 334 Y CA -0.841 57.435 58.100 0.294 0.000 1.033 334 Y CB 1.579 40.122 38.460 0.139 0.000 1.245 334 Y HN 0.334 nan 8.280 nan 0.000 0.455 335 I N 3.066 123.814 120.570 0.297 0.000 2.468 335 I HA 0.273 4.443 4.170 0.000 0.000 0.285 335 I C -0.619 175.594 176.117 0.159 0.000 1.039 335 I CA -0.836 60.541 61.300 0.127 0.000 1.074 335 I CB 1.455 39.433 38.000 -0.038 0.000 1.228 335 I HN 0.682 nan 8.210 nan 0.000 0.436 336 N N 2.688 121.444 118.700 0.093 0.000 2.721 336 N HA -0.163 4.577 4.740 0.000 0.000 0.249 336 N C -0.660 174.880 175.510 0.049 0.000 1.072 336 N CA 0.583 53.669 53.050 0.060 0.000 0.710 336 N CB -1.160 37.358 38.487 0.051 0.000 0.993 336 N HN 0.494 nan 8.380 nan 0.000 0.547 337 C N 0.330 119.659 119.300 0.049 0.000 2.351 337 C HA 0.408 4.868 4.460 0.000 0.000 0.359 337 C C 1.195 176.079 174.990 -0.178 0.000 1.193 337 C CA -0.927 58.059 59.018 -0.055 0.000 2.270 337 C CB 0.385 28.121 27.740 -0.006 0.000 2.369 337 C HN 0.579 nan 8.230 nan 0.000 0.553 338 H N 0.442 119.326 119.070 -0.311 0.000 2.771 338 H HA 0.196 4.752 4.556 -0.000 0.000 0.364 338 H C -2.307 172.857 175.328 -0.273 0.000 1.133 338 H CA -1.288 54.553 56.048 -0.345 0.000 1.423 338 H CB -0.344 29.040 29.762 -0.631 0.000 1.425 338 H HN 0.317 nan 8.280 nan 0.000 0.606 339 P HA -0.037 nan 4.420 nan 0.000 0.223 339 P C 1.234 178.424 177.300 -0.183 0.000 1.144 339 P CA 1.848 64.861 63.100 -0.145 0.000 0.783 339 P CB 0.094 31.750 31.700 -0.072 0.000 0.771 340 G N -1.567 107.199 108.800 -0.057 0.000 3.042 340 G HA2 -0.021 3.939 3.960 0.000 0.000 0.212 340 G HA3 -0.021 3.939 3.960 0.000 0.000 0.212 340 G C 0.251 174.980 174.900 -0.285 0.000 1.166 340 G CA 0.055 45.102 45.100 -0.088 0.000 0.767 340 G HN 0.162 nan 8.290 nan 0.000 0.546 341 T N 1.693 115.860 114.554 -0.644 0.000 2.817 341 T HA 0.435 4.785 4.350 0.000 0.000 0.295 341 T C 1.475 175.814 174.700 -0.602 0.000 0.958 341 T CA 0.573 62.263 62.100 -0.684 0.000 1.157 341 T CB 0.834 69.234 68.868 -0.779 0.000 0.898 341 T HN 0.687 nan 8.240 nan 0.000 0.536 342 G N 4.064 112.605 108.800 -0.432 0.000 2.660 342 G HA2 -0.328 3.632 3.960 0.000 0.000 0.321 342 G HA3 -0.328 3.632 3.960 0.000 0.000 0.321 342 G C 1.005 175.648 174.900 -0.428 0.000 1.246 342 G CA 0.424 45.297 45.100 -0.379 0.000 1.000 342 G HN 0.577 nan 8.290 nan 0.000 0.550 343 M N 1.035 120.372 119.600 -0.439 0.000 2.659 343 M HA 0.294 4.774 4.480 0.000 0.000 0.243 343 M C 2.549 178.555 176.300 -0.490 0.000 1.111 343 M CA 0.608 55.610 55.300 -0.498 0.000 1.070 343 M CB -0.978 31.300 32.600 -0.537 0.000 1.525 343 M HN 0.437 nan 8.290 nan 0.000 0.517 344 L N -1.089 119.747 121.223 -0.645 0.000 2.156 344 L HA -0.149 4.191 4.340 0.000 0.000 0.208 344 L C 2.612 179.272 176.870 -0.351 0.000 1.095 344 L CA 0.805 55.321 54.840 -0.540 0.000 0.770 344 L CB -0.563 41.083 42.059 -0.688 0.000 0.914 344 L HN 0.282 nan 8.230 nan 0.000 0.439 345 R N 0.424 120.728 120.500 -0.326 0.000 2.080 345 R HA -0.189 4.151 4.340 0.000 0.000 0.236 345 R C 1.240 177.425 176.300 -0.191 0.000 1.137 345 R CA 2.147 58.114 56.100 -0.221 0.000 0.943 345 R CB -0.002 30.186 30.300 -0.187 0.000 0.846 345 R HN 0.312 nan 8.270 nan 0.000 0.431 346 D N -0.471 119.791 120.400 -0.231 0.000 2.389 346 D HA 0.154 4.794 4.640 0.000 0.000 0.206 346 D C -0.155 175.995 176.300 -0.249 0.000 1.055 346 D CA 0.284 54.161 54.000 -0.205 0.000 0.856 346 D CB 0.431 41.141 40.800 -0.151 0.000 0.957 346 D HN 0.277 nan 8.370 nan 0.000 0.509 347 A N 1.152 123.802 122.820 -0.282 0.000 2.531 347 A HA 0.271 4.591 4.320 0.000 0.000 0.236 347 A C 0.689 178.196 177.584 -0.129 0.000 1.062 347 A CA -0.330 51.574 52.037 -0.220 0.000 0.760 347 A CB 0.190 19.081 19.000 -0.182 0.000 0.995 347 A HN 0.091 nan 8.150 nan 0.000 0.501 348 V N 2.208 122.060 119.914 -0.103 0.000 2.508 348 V HA 0.505 4.625 4.120 0.000 0.000 0.281 348 V C 0.704 176.842 176.094 0.073 0.000 1.041 348 V CA -0.078 62.202 62.300 -0.034 0.000 1.016 348 V CB -0.157 31.601 31.823 -0.108 0.000 0.984 348 V HN 1.119 nan 8.190 nan 0.000 0.478 349 T N 1.970 116.567 114.554 0.072 0.000 2.788 349 T HA 0.432 4.782 4.350 0.000 0.000 0.287 349 T C 1.082 175.838 174.700 0.094 0.000 1.007 349 T CA -0.202 61.935 62.100 0.062 0.000 1.005 349 T CB 0.925 69.801 68.868 0.013 0.000 1.012 349 T HN 0.508 nan 8.240 nan 0.000 0.530 350 I N 0.902 121.483 120.570 0.019 0.000 2.394 350 I HA -0.081 4.089 4.170 0.000 0.000 0.251 350 I C 2.878 178.927 176.117 -0.113 0.000 1.136 350 I CA 1.401 62.660 61.300 -0.070 0.000 1.425 350 I CB -0.657 37.313 38.000 -0.050 0.000 1.079 350 I HN 0.887 nan 8.210 nan 0.000 0.425 351 A N 0.354 123.145 122.820 -0.047 0.000 1.873 351 A HA -0.203 4.117 4.320 0.000 0.000 0.215 351 A C 2.157 179.729 177.584 -0.020 0.000 1.186 351 A CA 1.409 53.422 52.037 -0.040 0.000 0.616 351 A CB -0.552 18.436 19.000 -0.020 0.000 0.823 351 A HN 0.389 nan 8.150 nan 0.000 0.442 352 E N -0.789 119.429 120.200 0.029 0.000 2.219 352 E HA -0.162 4.188 4.350 0.000 0.000 0.198 352 E C 0.621 177.303 176.600 0.137 0.000 0.998 352 E CA 1.381 57.825 56.400 0.073 0.000 0.818 352 E CB -0.221 29.529 29.700 0.083 0.000 0.741 352 E HN 1.015 nan 8.360 nan 0.000 0.477 353 H N 0.000 119.066 119.070 -0.007 0.000 2.539 353 H HA 0.000 4.556 4.556 0.000 0.000 0.296 353 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 353 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 353 H HN 0.000 nan 8.280 nan 0.000 0.496