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 2woi_1_C DATA FIRST_RESID 3 DATA SEQUENCE KAFDLVVIGA GSGGLEAGWN AATLYGKRVA VVDVQTSHGP PFYAALGGTc DATA SEQUENCE VNVGcVPKKL MVTGAQYMDH LRESAGFGWE FDGSSVKANW KKLIAAKNEA DATA SEQUENCE VLDINKSYEG MFNDTEGLDF FLGWGSLESK NVVVVRETAD PKSAVKERLQ DATA SEQUENCE ADHILLATGS WPQMPAIPGI EHCISSNEAF YLPEPPRRVL TVGGGFISVE DATA SEQUENCE FAGIFNAYKP PGGKVTLCYR NNLILRGFDE TIREEVTKQL TANGIEIMTN DATA SEQUENCE ENPAKVSLNT DGSKHVTFES GKTLDVDVVM MAIGRIPRTN DLQLGNVGVK DATA SEQUENCE LTPKGGVQVD EFSRTNVPNI YAIGDITDRL MLTPVAINEG AALVDTVFGN DATA SEQUENCE KPRKTDHTRV ASAVFSIPPI GTCGLIEEVA AKEFEKVAVY MSSFTPLMHN DATA SEQUENCE ISGSKYKKFV AKIVTNHSDG TVLGVHLLGD GAPEIIQAVG VCLRLNAKIS DATA SEQUENCE DFYNTIGVHP TSAEELCSMR TPSYYYVKGE KMEK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.537 176.600 -0.106 0.000 0.988 3 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 3 K CB 0.000 32.402 32.500 -0.164 0.000 1.064 4 A N 0.661 123.252 122.820 -0.382 0.000 2.401 4 A HA 0.881 5.205 4.320 0.007 0.000 0.310 4 A C -1.718 175.541 177.584 -0.542 0.000 1.075 4 A CA -0.394 51.493 52.037 -0.249 0.000 0.746 4 A CB 0.542 19.469 19.000 -0.122 0.000 1.277 4 A HN 0.368 nan 8.150 nan 0.000 0.425 5 F N 0.265 120.241 119.950 0.043 0.000 2.591 5 F HA 0.321 4.853 4.527 0.007 0.000 0.309 5 F C 0.777 176.635 175.800 0.098 0.000 1.098 5 F CA -0.634 57.408 58.000 0.070 0.000 0.937 5 F CB 2.197 41.249 39.000 0.087 0.000 1.250 5 F HN 0.672 nan 8.300 nan 0.000 0.447 6 D N 0.906 121.476 120.400 0.283 0.000 2.149 6 D HA -0.088 4.556 4.640 0.007 0.000 0.198 6 D C 0.056 176.643 176.300 0.479 0.000 0.990 6 D CA 1.775 55.959 54.000 0.306 0.000 0.839 6 D CB 0.391 41.233 40.800 0.070 0.000 0.948 6 D HN 0.171 nan 8.370 nan 0.000 0.460 7 L N 0.404 121.863 121.223 0.394 0.000 2.470 7 L HA 0.288 4.632 4.340 0.007 0.000 0.268 7 L C -1.389 175.613 176.870 0.220 0.000 0.964 7 L CA -0.585 54.481 54.840 0.375 0.000 0.839 7 L CB 2.387 44.671 42.059 0.375 0.000 1.276 7 L HN -0.368 nan 8.230 nan 0.000 0.403 8 V N 5.610 125.627 119.914 0.172 0.000 2.384 8 V HA 0.549 4.673 4.120 0.007 0.000 0.287 8 V C -0.399 175.742 176.094 0.077 0.000 1.020 8 V CA -0.674 61.648 62.300 0.037 0.000 0.850 8 V CB 1.757 33.569 31.823 -0.019 0.000 0.987 8 V HN 0.504 nan 8.190 nan 0.000 0.436 9 V N 6.578 126.526 119.914 0.056 0.000 2.370 9 V HA 0.458 4.582 4.120 0.007 0.000 0.283 9 V C -0.012 176.106 176.094 0.039 0.000 1.023 9 V CA -0.377 61.973 62.300 0.084 0.000 0.857 9 V CB 1.610 33.504 31.823 0.118 0.000 0.985 9 V HN 0.679 nan 8.190 nan 0.000 0.443 10 I N 4.793 125.385 120.570 0.037 0.000 2.291 10 I HA 0.669 4.843 4.170 0.007 0.000 0.290 10 I C 0.746 176.872 176.117 0.016 0.000 1.050 10 I CA -0.018 61.285 61.300 0.004 0.000 1.245 10 I CB 0.999 38.999 38.000 -0.000 0.000 1.405 10 I HN 0.867 nan 8.210 nan 0.000 0.478 11 G N 4.512 113.313 108.800 0.003 0.000 3.353 11 G HA2 0.096 4.060 3.960 0.007 0.000 0.682 11 G HA3 0.096 4.060 3.960 0.007 0.000 0.682 11 G C -0.215 174.722 174.900 0.060 0.000 1.192 11 G CA -0.449 44.663 45.100 0.019 0.000 1.111 11 G HN 0.877 nan 8.290 nan 0.000 0.493 12 A N 1.628 124.496 122.820 0.081 0.000 3.033 12 A HA 0.707 5.031 4.320 0.007 0.000 0.250 12 A C 1.416 179.005 177.584 0.007 0.000 1.633 12 A CA 1.277 53.381 52.037 0.112 0.000 1.290 12 A CB -0.388 18.751 19.000 0.233 0.000 1.048 12 A HN 1.953 nan 8.150 nan 0.000 0.648 13 G N -0.907 107.903 108.800 0.017 0.000 2.736 13 G HA2 0.381 4.345 3.960 0.007 0.000 0.229 13 G HA3 0.381 4.345 3.960 0.007 0.000 0.229 13 G C 1.086 175.981 174.900 -0.008 0.000 1.380 13 G CA 0.472 45.571 45.100 -0.002 0.000 1.040 13 G HN 0.246 nan 8.290 nan 0.000 0.568 14 S N -0.497 115.216 115.700 0.021 0.000 2.359 14 S HA -0.099 4.375 4.470 0.007 0.000 0.224 14 S C 2.360 176.986 174.600 0.044 0.000 1.035 14 S CA 1.849 60.068 58.200 0.030 0.000 1.018 14 S CB -0.547 62.682 63.200 0.049 0.000 0.876 14 S HN 0.739 nan 8.310 nan 0.000 0.448 15 G N 0.577 109.412 108.800 0.059 0.000 2.411 15 G HA2 0.125 4.089 3.960 0.007 0.000 0.213 15 G HA3 0.125 4.089 3.960 0.007 0.000 0.213 15 G C 1.459 176.408 174.900 0.081 0.000 1.166 15 G CA 0.691 45.834 45.100 0.071 0.000 0.802 15 G HN 0.547 nan 8.290 nan 0.000 0.533 16 G N 1.126 109.974 108.800 0.081 0.000 2.476 16 G HA2 -0.197 3.767 3.960 0.007 0.000 0.218 16 G HA3 -0.197 3.767 3.960 0.007 0.000 0.218 16 G C 1.788 176.756 174.900 0.113 0.000 1.164 16 G CA 0.830 45.988 45.100 0.097 0.000 0.768 16 G HN 0.402 nan 8.290 nan 0.000 0.560 17 L N -0.164 121.106 121.223 0.080 0.000 2.109 17 L HA 0.042 4.386 4.340 0.007 0.000 0.207 17 L C 2.737 179.682 176.870 0.124 0.000 1.086 17 L CA 1.211 56.100 54.840 0.082 0.000 0.760 17 L CB -0.258 41.781 42.059 -0.034 0.000 0.910 17 L HN 0.260 nan 8.230 nan 0.000 0.437 18 E N 0.674 120.937 120.200 0.104 0.000 2.077 18 E HA -0.208 4.146 4.350 0.007 0.000 0.193 18 E C 2.134 178.847 176.600 0.190 0.000 0.989 18 E CA 1.466 57.950 56.400 0.139 0.000 0.800 18 E CB -0.048 29.710 29.700 0.096 0.000 0.746 18 E HN 0.363 nan 8.360 nan 0.000 0.452 19 A N 0.254 123.168 122.820 0.156 0.000 1.851 19 A HA -0.112 4.212 4.320 0.007 0.000 0.216 19 A C 2.516 180.216 177.584 0.194 0.000 1.195 19 A CA 1.996 54.129 52.037 0.160 0.000 0.622 19 A CB -1.513 17.565 19.000 0.131 0.000 0.831 19 A HN 0.435 nan 8.150 nan 0.000 0.444 20 G N -2.027 106.892 108.800 0.199 0.000 2.443 20 G HA2 -0.220 3.744 3.960 0.007 0.000 0.219 20 G HA3 -0.220 3.744 3.960 0.007 0.000 0.219 20 G C 1.449 176.481 174.900 0.221 0.000 1.131 20 G CA 0.960 46.184 45.100 0.205 0.000 0.775 20 G HN 0.712 nan 8.290 nan 0.000 0.547 21 W N 1.362 122.685 121.300 0.039 0.000 2.526 21 W HA 0.027 4.691 4.660 0.007 0.000 0.294 21 W C 1.706 178.248 176.519 0.038 0.000 1.181 21 W CA 0.638 57.987 57.345 0.007 0.000 1.373 21 W CB -0.331 29.115 29.460 -0.023 0.000 1.112 21 W HN 0.116 nan 8.180 nan 0.000 0.545 22 N N 1.606 120.465 118.700 0.264 0.000 2.069 22 N HA -0.190 4.554 4.740 0.007 0.000 0.191 22 N C 2.032 177.627 175.510 0.143 0.000 1.031 22 N CA 2.903 56.047 53.050 0.158 0.000 0.852 22 N CB -1.152 37.486 38.487 0.252 0.000 1.018 22 N HN 0.197 nan 8.380 nan 0.000 0.423 23 A N 0.546 123.476 122.820 0.182 0.000 1.883 23 A HA -0.048 4.276 4.320 0.007 0.000 0.217 23 A C 2.262 179.850 177.584 0.007 0.000 1.186 23 A CA 2.263 54.386 52.037 0.144 0.000 0.624 23 A CB -0.968 18.082 19.000 0.085 0.000 0.822 23 A HN 0.354 nan 8.150 nan 0.000 0.444 24 A N -1.124 121.658 122.820 -0.063 0.000 2.016 24 A HA 0.078 4.402 4.320 0.007 0.000 0.217 24 A C 2.236 179.671 177.584 -0.249 0.000 1.162 24 A CA 2.088 54.048 52.037 -0.129 0.000 0.662 24 A CB -0.700 18.248 19.000 -0.087 0.000 0.812 24 A HN 0.720 nan 8.150 nan 0.000 0.450 25 T N -3.543 110.761 114.554 -0.417 0.000 3.015 25 T HA 0.297 4.651 4.350 0.007 0.000 0.250 25 T C 1.500 175.969 174.700 -0.384 0.000 1.057 25 T CA 0.347 62.124 62.100 -0.538 0.000 1.066 25 T CB -0.088 68.155 68.868 -1.042 0.000 0.959 25 T HN 0.202 nan 8.240 nan 0.000 0.488 26 L N -1.249 119.769 121.223 -0.342 0.000 2.513 26 L HA 0.358 4.702 4.340 0.007 0.000 0.222 26 L C 0.809 177.291 176.870 -0.647 0.000 1.096 26 L CA 0.641 55.205 54.840 -0.460 0.000 0.857 26 L CB 0.152 41.918 42.059 -0.488 0.000 1.026 26 L HN 0.260 nan 8.230 nan 0.000 0.469 27 Y N -0.948 119.277 120.300 -0.126 0.000 2.672 27 Y HA 0.307 4.861 4.550 0.007 0.000 0.252 27 Y C 1.628 177.439 175.900 -0.147 0.000 1.132 27 Y CA -0.034 57.998 58.100 -0.113 0.000 1.228 27 Y CB 0.499 38.893 38.460 -0.110 0.000 1.310 27 Y HN 0.116 nan 8.280 nan 0.000 0.549 28 G N 0.940 109.708 108.800 -0.053 0.000 2.244 28 G HA2 -0.320 3.644 3.960 0.007 0.000 0.274 28 G HA3 -0.320 3.644 3.960 0.007 0.000 0.274 28 G C 0.456 175.309 174.900 -0.078 0.000 1.002 28 G CA 0.379 45.437 45.100 -0.070 0.000 0.740 28 G HN 0.046 nan 8.290 nan 0.000 0.516 29 K N -0.498 119.825 120.400 -0.128 0.000 2.180 29 K HA 0.398 4.722 4.320 0.007 0.000 0.251 29 K C 0.678 177.232 176.600 -0.077 0.000 1.014 29 K CA -0.694 55.466 56.287 -0.212 0.000 0.913 29 K CB 0.524 32.674 32.500 -0.582 0.000 1.008 29 K HN 0.295 nan 8.250 nan 0.000 0.490 30 R N 0.744 121.240 120.500 -0.006 0.000 2.215 30 R HA 0.308 4.652 4.340 0.007 0.000 0.336 30 R C -1.129 175.399 176.300 0.380 0.000 0.996 30 R CA -0.325 55.867 56.100 0.153 0.000 0.847 30 R CB 0.581 30.928 30.300 0.077 0.000 1.127 30 R HN 0.234 nan 8.270 nan 0.000 0.465 31 V N 3.301 123.446 119.914 0.385 0.000 2.540 31 V HA 0.710 4.834 4.120 0.007 0.000 0.302 31 V C -0.302 175.831 176.094 0.065 0.000 1.035 31 V CA -0.941 61.510 62.300 0.251 0.000 0.873 31 V CB 1.780 33.702 31.823 0.164 0.000 0.992 31 V HN 0.879 nan 8.190 nan 0.000 0.428 32 A N 4.403 127.006 122.820 -0.363 0.000 2.317 32 A HA 0.900 5.224 4.320 0.007 0.000 0.327 32 A C -0.823 176.707 177.584 -0.089 0.000 1.178 32 A CA -0.544 51.206 52.037 -0.479 0.000 0.817 32 A CB 1.499 19.804 19.000 -1.158 0.000 1.189 32 A HN 0.705 nan 8.150 nan 0.000 0.489 33 V N 2.583 122.525 119.914 0.046 0.000 2.588 33 V HA 0.521 4.645 4.120 0.007 0.000 0.304 33 V C -0.461 175.579 176.094 -0.090 0.000 1.042 33 V CA -0.544 61.806 62.300 0.085 0.000 0.877 33 V CB 1.650 33.679 31.823 0.343 0.000 0.996 33 V HN 0.678 nan 8.190 nan 0.000 0.425 34 V N 3.354 123.200 119.914 -0.114 0.000 2.555 34 V HA 0.688 4.812 4.120 0.007 0.000 0.302 34 V C -0.568 175.405 176.094 -0.201 0.000 1.038 34 V CA -0.337 61.807 62.300 -0.259 0.000 0.887 34 V CB 1.841 33.552 31.823 -0.186 0.000 0.991 34 V HN 0.950 nan 8.190 nan 0.000 0.434 35 D N 1.336 121.562 120.400 -0.290 0.000 2.596 35 D HA 0.330 4.974 4.640 0.007 0.000 0.262 35 D C 0.432 176.607 176.300 -0.207 0.000 1.210 35 D CA -0.250 53.677 54.000 -0.122 0.000 0.873 35 D CB 2.914 43.812 40.800 0.164 0.000 1.408 35 D HN 0.397 nan 8.370 nan 0.000 0.441 36 V N -0.843 118.883 119.914 -0.315 0.000 3.235 36 V HA 0.315 4.439 4.120 0.007 0.000 0.259 36 V C 0.461 176.525 176.094 -0.049 0.000 1.133 36 V CA 0.949 62.974 62.300 -0.459 0.000 1.128 36 V CB 0.007 31.151 31.823 -1.132 0.000 0.757 36 V HN 0.428 nan 8.190 nan 0.000 0.469 37 Q N -0.485 119.355 119.800 0.067 0.000 2.426 37 Q HA 0.369 4.713 4.340 0.007 0.000 0.278 37 Q C 0.510 176.565 176.000 0.092 0.000 1.007 37 Q CA 0.380 56.248 55.803 0.108 0.000 0.850 37 Q CB 2.328 31.128 28.738 0.104 0.000 1.427 37 Q HN 0.425 nan 8.270 nan 0.000 0.391 38 T N -2.493 112.083 114.554 0.036 0.000 3.054 38 T HA 0.132 4.486 4.350 0.007 0.000 0.259 38 T C 0.765 175.441 174.700 -0.040 0.000 1.092 38 T CA 0.768 62.824 62.100 -0.074 0.000 1.121 38 T CB 0.092 68.892 68.868 -0.113 0.000 0.912 38 T HN 0.448 nan 8.240 nan 0.000 0.489 39 S N 0.917 116.606 115.700 -0.020 0.000 2.697 39 S HA 0.556 5.030 4.470 0.007 0.000 0.289 39 S C -0.486 174.108 174.600 -0.010 0.000 1.149 39 S CA -1.099 57.101 58.200 -0.001 0.000 0.850 39 S CB 0.948 64.128 63.200 -0.034 0.000 1.151 39 S HN 0.703 nan 8.310 nan 0.000 0.491 40 H N -0.665 118.423 119.070 0.030 0.000 2.757 40 H HA 0.686 5.246 4.556 0.007 0.000 0.370 40 H C 0.699 176.016 175.328 -0.019 0.000 1.172 40 H CA 0.349 56.434 56.048 0.062 0.000 1.426 40 H CB -0.127 29.711 29.762 0.127 0.000 1.438 40 H HN 1.511 nan 8.280 nan 0.000 0.612 41 G N 0.596 109.374 108.800 -0.037 0.000 2.384 41 G HA2 -0.052 3.912 3.960 0.007 0.000 0.668 41 G HA3 -0.052 3.912 3.960 0.007 0.000 0.668 41 G C -3.051 171.338 174.900 -0.852 0.000 1.280 41 G CA -0.802 43.982 45.100 -0.527 0.000 0.992 41 G HN 0.782 nan 8.290 nan 0.000 0.512 42 P HA 0.168 nan 4.420 nan 0.000 0.267 42 P C -1.824 175.081 177.300 -0.658 0.000 1.201 42 P CA -0.424 62.077 63.100 -0.999 0.000 0.775 42 P CB 0.640 31.992 31.700 -0.580 0.000 0.854 43 P HA 0.089 nan 4.420 nan 0.000 0.239 43 P C 0.623 177.585 177.300 -0.564 0.000 1.188 43 P CA 0.899 63.575 63.100 -0.707 0.000 0.794 43 P CB 0.119 31.337 31.700 -0.803 0.000 0.937 44 F N -2.544 117.320 119.950 -0.144 0.000 2.721 44 F HA 0.227 4.758 4.527 0.006 0.000 0.301 44 F C 1.258 177.236 175.800 0.298 0.000 1.096 44 F CA -0.686 57.398 58.000 0.140 0.000 1.308 44 F CB -0.642 38.420 39.000 0.104 0.000 1.086 44 F HN -0.252 nan 8.300 nan 0.000 0.587 45 Y N -1.206 119.258 120.300 0.274 0.000 2.750 45 Y HA -0.384 4.171 4.550 0.007 0.000 0.477 45 Y C 1.644 177.695 175.900 0.250 0.000 1.138 45 Y CA 0.121 58.367 58.100 0.243 0.000 2.829 45 Y CB -1.999 36.634 38.460 0.289 0.000 1.073 45 Y HN -0.001 nan 8.280 nan 0.000 0.590 46 A N 1.916 125.027 122.820 0.485 0.000 2.466 46 A HA 0.641 4.965 4.320 0.007 0.000 0.238 46 A C 0.587 178.299 177.584 0.213 0.000 1.074 46 A CA 0.957 53.182 52.037 0.313 0.000 0.774 46 A CB 0.119 19.317 19.000 0.329 0.000 1.015 46 A HN 1.537 nan 8.150 nan 0.000 0.498 47 A N 0.172 123.075 122.820 0.137 0.000 2.573 47 A HA 0.557 4.881 4.320 0.007 0.000 0.310 47 A C -0.701 176.913 177.584 0.051 0.000 1.142 47 A CA -0.457 51.634 52.037 0.091 0.000 0.620 47 A CB -0.260 18.795 19.000 0.092 0.000 1.382 47 A HN 1.992 nan 8.150 nan 0.000 0.545 48 L N 1.161 122.397 121.223 0.021 0.000 2.700 48 L HA 0.397 4.741 4.340 0.007 0.000 0.276 48 L C 1.288 178.068 176.870 -0.149 0.000 1.200 48 L CA 2.803 57.608 54.840 -0.058 0.000 0.951 48 L CB -0.291 41.678 42.059 -0.151 0.000 1.226 48 L HN 2.218 nan 8.230 nan 0.000 0.489 49 G N 1.957 110.553 108.800 -0.339 0.000 2.284 49 G HA2 0.127 4.091 3.960 0.007 0.000 0.216 49 G HA3 0.127 4.091 3.960 0.007 0.000 0.216 49 G C 1.164 175.980 174.900 -0.140 0.000 1.009 49 G CA 0.119 44.934 45.100 -0.475 0.000 0.625 49 G HN 2.136 nan 8.290 nan 0.000 0.501 50 G N -1.626 107.153 108.800 -0.036 0.000 2.582 50 G HA2 0.171 4.135 3.960 0.007 0.000 0.222 50 G HA3 0.171 4.135 3.960 0.007 0.000 0.222 50 G C 0.667 175.613 174.900 0.076 0.000 1.311 50 G CA 0.756 45.875 45.100 0.032 0.000 0.915 50 G HN 1.191 nan 8.290 nan 0.000 0.528 51 T N -0.465 114.152 114.554 0.105 0.000 2.777 51 T HA -0.140 4.214 4.350 0.007 0.000 0.266 51 T C 2.461 177.209 174.700 0.081 0.000 1.040 51 T CA 2.471 64.647 62.100 0.126 0.000 1.141 51 T CB -0.555 68.411 68.868 0.163 0.000 0.868 51 T HN 0.988 nan 8.240 nan 0.000 0.444 52 c N 1.037 119.681 118.600 0.073 0.000 2.413 52 c HA -0.065 4.509 4.570 0.007 0.000 0.277 52 c C 2.766 176.859 174.090 0.005 0.000 1.228 52 c CA 0.703 57.064 56.329 0.053 0.000 1.731 52 c CB -1.185 41.359 42.510 0.057 0.000 2.042 52 c HN 0.360 nan 8.230 nan 0.000 0.468 53 V N 1.553 121.478 119.914 0.019 0.000 2.427 53 V HA -0.137 3.987 4.120 0.007 0.000 0.248 53 V C 2.216 178.282 176.094 -0.045 0.000 1.051 53 V CA 2.290 64.597 62.300 0.012 0.000 1.048 53 V CB -0.593 31.289 31.823 0.099 0.000 0.666 53 V HN 0.598 nan 8.190 nan 0.000 0.456 54 N N -0.158 118.527 118.700 -0.025 0.000 2.432 54 N HA 0.034 4.778 4.740 0.007 0.000 0.174 54 N C 0.822 176.224 175.510 -0.179 0.000 1.037 54 N CA 1.511 54.544 53.050 -0.027 0.000 0.892 54 N CB 1.334 39.893 38.487 0.119 0.000 1.049 54 N HN 0.522 nan 8.380 nan 0.000 0.442 55 V N -3.331 116.443 119.914 -0.234 0.000 3.823 55 V HA 0.646 4.770 4.120 0.007 0.000 0.594 55 V C 0.171 176.171 176.094 -0.155 0.000 1.832 55 V CA -0.391 61.627 62.300 -0.470 0.000 2.447 55 V CB 0.519 32.392 31.823 0.084 0.000 1.172 55 V HN 0.134 nan 8.190 nan 0.000 0.640 56 G N -0.063 108.642 108.800 -0.160 0.000 3.100 56 G HA2 0.322 4.286 3.960 0.007 0.000 0.174 56 G HA3 0.322 4.286 3.960 0.007 0.000 0.174 56 G C 0.832 175.779 174.900 0.080 0.000 1.136 56 G CA 0.580 45.746 45.100 0.110 0.000 0.881 56 G HN 0.352 nan 8.290 nan 0.000 0.616 57 c N -0.041 118.608 118.600 0.081 0.000 2.398 57 c HA 0.003 4.577 4.570 0.007 0.000 0.276 57 c C 2.808 176.857 174.090 -0.068 0.000 1.222 57 c CA 0.997 57.349 56.329 0.038 0.000 1.746 57 c CB -1.512 41.023 42.510 0.043 0.000 2.039 57 c HN 0.270 nan 8.230 nan 0.000 0.470 58 V N 2.867 122.732 119.914 -0.082 0.000 2.237 58 V HA -0.130 3.994 4.120 0.007 0.000 0.245 58 V C 0.272 176.271 176.094 -0.159 0.000 1.046 58 V CA 2.686 64.913 62.300 -0.122 0.000 1.007 58 V CB -1.865 29.899 31.823 -0.099 0.000 0.638 58 V HN 0.379 nan 8.190 nan 0.000 0.445 59 P HA -0.147 nan 4.420 nan 0.000 0.221 59 P C 1.373 178.630 177.300 -0.072 0.000 1.150 59 P CA 1.481 64.451 63.100 -0.217 0.000 0.800 59 P CB -0.041 31.393 31.700 -0.443 0.000 0.787 60 K N 1.056 121.469 120.400 0.021 0.000 2.097 60 K HA -0.152 4.172 4.320 0.007 0.000 0.205 60 K C 2.160 178.663 176.600 -0.162 0.000 1.050 60 K CA 1.582 57.871 56.287 0.005 0.000 0.938 60 K CB -0.909 31.613 32.500 0.036 0.000 0.718 60 K HN -0.168 nan 8.250 nan 0.000 0.442 61 K N 1.236 121.501 120.400 -0.225 0.000 2.103 61 K HA -0.001 4.323 4.320 0.007 0.000 0.207 61 K C 1.866 178.333 176.600 -0.223 0.000 1.048 61 K CA 1.513 57.590 56.287 -0.351 0.000 0.930 61 K CB -0.440 31.785 32.500 -0.457 0.000 0.716 61 K HN 0.337 nan 8.250 nan 0.000 0.444 62 L N -0.278 120.843 121.223 -0.170 0.000 2.083 62 L HA -0.140 4.204 4.340 0.007 0.000 0.209 62 L C 2.471 179.279 176.870 -0.103 0.000 1.083 62 L CA 1.383 56.149 54.840 -0.124 0.000 0.752 62 L CB -0.354 41.625 42.059 -0.132 0.000 0.899 62 L HN 0.239 nan 8.230 nan 0.000 0.433 63 M N -1.338 118.178 119.600 -0.140 0.000 2.236 63 M HA -0.115 4.369 4.480 0.007 0.000 0.266 63 M C 2.241 178.498 176.300 -0.071 0.000 1.070 63 M CA 0.983 56.192 55.300 -0.153 0.000 1.137 63 M CB -0.160 32.294 32.600 -0.243 0.000 1.378 63 M HN 0.012 nan 8.290 nan 0.000 0.426 64 V N 0.006 119.852 119.914 -0.113 0.000 2.358 64 V HA -0.228 3.896 4.120 0.007 0.000 0.246 64 V C 2.295 178.372 176.094 -0.028 0.000 1.047 64 V CA 2.134 64.396 62.300 -0.064 0.000 1.035 64 V CB -1.035 30.749 31.823 -0.064 0.000 0.658 64 V HN 0.483 nan 8.190 nan 0.000 0.452 65 T N 0.468 114.994 114.554 -0.048 0.000 2.720 65 T HA -0.154 4.200 4.350 0.007 0.000 0.268 65 T C 1.918 176.633 174.700 0.025 0.000 1.037 65 T CA 1.669 63.740 62.100 -0.048 0.000 1.144 65 T CB -0.663 68.191 68.868 -0.023 0.000 0.864 65 T HN 0.632 nan 8.240 nan 0.000 0.444 66 G N 0.996 109.908 108.800 0.187 0.000 2.418 66 G HA2 -0.060 3.904 3.960 0.007 0.000 0.217 66 G HA3 -0.060 3.904 3.960 0.007 0.000 0.217 66 G C 1.811 176.985 174.900 0.456 0.000 1.158 66 G CA 0.884 46.254 45.100 0.450 0.000 0.771 66 G HN 0.589 nan 8.290 nan 0.000 0.545 67 A N 0.194 123.220 122.820 0.343 0.000 1.969 67 A HA -0.025 4.299 4.320 0.007 0.000 0.218 67 A C 2.277 179.869 177.584 0.013 0.000 1.169 67 A CA 1.776 53.942 52.037 0.214 0.000 0.635 67 A CB -0.364 18.748 19.000 0.187 0.000 0.810 67 A HN 0.446 nan 8.150 nan 0.000 0.445 68 Q N -1.538 118.206 119.800 -0.093 0.000 2.234 68 Q HA -0.213 4.131 4.340 0.007 0.000 0.206 68 Q C 1.542 177.328 176.000 -0.357 0.000 0.980 68 Q CA 1.665 57.296 55.803 -0.286 0.000 0.869 68 Q CB -0.355 28.154 28.738 -0.382 0.000 0.912 68 Q HN 0.864 nan 8.270 nan 0.000 0.436 69 Y N -0.070 120.231 120.300 0.002 0.000 2.333 69 Y HA -0.249 4.306 4.550 0.008 0.000 0.290 69 Y C 2.210 178.108 175.900 -0.003 0.000 1.144 69 Y CA 1.207 59.338 58.100 0.051 0.000 1.228 69 Y CB -0.374 38.107 38.460 0.035 0.000 0.985 69 Y HN 0.201 nan 8.280 nan 0.000 0.542 70 M N 0.210 119.848 119.600 0.063 0.000 2.082 70 M HA -0.300 4.184 4.480 0.007 0.000 0.258 70 M C 1.308 177.636 176.300 0.045 0.000 1.069 70 M CA 2.333 57.648 55.300 0.025 0.000 1.102 70 M CB -0.118 32.467 32.600 -0.024 0.000 1.336 70 M HN 0.118 nan 8.290 nan 0.000 0.404 71 D N -0.632 119.752 120.400 -0.027 0.000 2.084 71 D HA -0.160 4.484 4.640 0.007 0.000 0.196 71 D C 1.963 178.287 176.300 0.040 0.000 0.985 71 D CA 1.325 55.311 54.000 -0.025 0.000 0.826 71 D CB -0.712 40.011 40.800 -0.128 0.000 0.978 71 D HN 0.469 nan 8.370 nan 0.000 0.456 72 H N 0.349 119.447 119.070 0.048 0.000 2.357 72 H HA -0.099 4.461 4.556 0.007 0.000 0.296 72 H C 2.372 177.764 175.328 0.106 0.000 1.108 72 H CA 0.815 56.894 56.048 0.051 0.000 1.273 72 H CB -0.583 29.191 29.762 0.019 0.000 1.367 72 H HN 0.192 nan 8.280 nan 0.000 0.498 73 L N -0.053 121.330 121.223 0.266 0.000 2.056 73 L HA -0.143 4.201 4.340 0.007 0.000 0.207 73 L C 2.894 179.994 176.870 0.382 0.000 1.078 73 L CA 1.135 56.149 54.840 0.290 0.000 0.749 73 L CB -0.324 41.870 42.059 0.225 0.000 0.901 73 L HN 0.144 nan 8.230 nan 0.000 0.433 74 R N 0.595 121.255 120.500 0.265 0.000 2.073 74 R HA -0.182 4.162 4.340 0.007 0.000 0.234 74 R C 2.080 178.519 176.300 0.232 0.000 1.134 74 R CA 1.707 57.937 56.100 0.217 0.000 0.952 74 R CB -0.070 30.324 30.300 0.157 0.000 0.850 74 R HN 0.384 nan 8.270 nan 0.000 0.433 75 E N 0.077 120.428 120.200 0.251 0.000 2.268 75 E HA -0.130 4.224 4.350 0.007 0.000 0.195 75 E C 1.919 178.760 176.600 0.403 0.000 0.995 75 E CA 1.195 57.780 56.400 0.308 0.000 0.836 75 E CB 0.072 29.959 29.700 0.312 0.000 0.763 75 E HN 0.466 nan 8.360 nan 0.000 0.491 76 S N 1.152 117.066 115.700 0.357 0.000 2.383 76 S HA -0.175 4.299 4.470 0.007 0.000 0.229 76 S C 2.254 177.179 174.600 0.541 0.000 1.030 76 S CA 0.922 59.371 58.200 0.415 0.000 1.002 76 S CB -0.240 63.142 63.200 0.304 0.000 0.829 76 S HN 0.284 nan 8.310 nan 0.000 0.467 77 A N 1.865 124.907 122.820 0.371 0.000 1.940 77 A HA 0.164 4.488 4.320 0.007 0.000 0.219 77 A C 2.391 180.088 177.584 0.187 0.000 1.176 77 A CA 1.569 53.745 52.037 0.231 0.000 0.631 77 A CB -1.735 17.317 19.000 0.087 0.000 0.814 77 A HN 0.709 nan 8.150 nan 0.000 0.446 78 G N -1.969 106.943 108.800 0.187 0.000 2.509 78 G HA2 -0.038 3.926 3.960 0.007 0.000 0.218 78 G HA3 -0.038 3.926 3.960 0.007 0.000 0.218 78 G C 0.916 175.707 174.900 -0.182 0.000 1.124 78 G CA 0.703 45.791 45.100 -0.020 0.000 0.776 78 G HN 0.490 nan 8.290 nan 0.000 0.547 79 F N 0.144 120.191 119.950 0.162 0.000 2.641 79 F HA 0.383 4.913 4.527 0.006 0.000 0.302 79 F C 1.794 177.647 175.800 0.088 0.000 1.098 79 F CA 0.272 58.370 58.000 0.164 0.000 1.318 79 F CB 0.777 39.934 39.000 0.261 0.000 1.035 79 F HN 0.192 nan 8.300 nan 0.000 0.551 80 G N -0.977 107.912 108.800 0.148 0.000 2.157 80 G HA2 -0.284 3.680 3.960 0.007 0.000 0.239 80 G HA3 -0.284 3.680 3.960 0.007 0.000 0.239 80 G C -0.193 174.641 174.900 -0.109 0.000 0.982 80 G CA -0.734 44.343 45.100 -0.038 0.000 0.650 80 G HN 0.251 nan 8.290 nan 0.000 0.527 81 W N 1.215 122.605 121.300 0.150 0.000 2.272 81 W HA 0.641 5.304 4.660 0.006 0.000 0.318 81 W C 0.639 177.234 176.519 0.126 0.000 1.255 81 W CA -0.272 57.184 57.345 0.185 0.000 1.200 81 W CB 0.686 30.312 29.460 0.277 0.000 1.170 81 W HN 0.162 nan 8.180 nan 0.000 0.549 82 E N 3.103 123.501 120.200 0.330 0.000 2.272 82 E HA 0.650 5.004 4.350 0.007 0.000 0.269 82 E C -1.083 175.675 176.600 0.263 0.000 0.877 82 E CA -0.976 55.488 56.400 0.107 0.000 0.755 82 E CB 2.010 31.734 29.700 0.040 0.000 1.192 82 E HN 0.304 nan 8.360 nan 0.000 0.422 83 F N -1.380 118.643 119.950 0.122 0.000 2.770 83 F HA 0.283 4.814 4.527 0.006 0.000 0.313 83 F C -1.111 174.734 175.800 0.074 0.000 1.154 83 F CA -1.448 56.613 58.000 0.101 0.000 0.923 83 F CB 0.662 39.730 39.000 0.113 0.000 1.301 83 F HN 0.179 nan 8.300 nan 0.000 0.449 84 D N 1.558 122.118 120.400 0.266 0.000 2.385 84 D HA 0.219 4.863 4.640 0.007 0.000 0.260 84 D C 1.428 177.847 176.300 0.198 0.000 1.326 84 D CA 0.877 54.968 54.000 0.152 0.000 1.023 84 D CB 0.996 41.878 40.800 0.137 0.000 1.083 84 D HN 0.872 nan 8.370 nan 0.000 0.517 85 G N 2.414 111.237 108.800 0.039 0.000 2.462 85 G HA2 -0.282 3.682 3.960 0.007 0.000 0.220 85 G HA3 -0.282 3.682 3.960 0.007 0.000 0.220 85 G C 1.430 176.402 174.900 0.119 0.000 1.121 85 G CA 1.044 46.189 45.100 0.075 0.000 0.758 85 G HN 0.547 nan 8.290 nan 0.000 0.559 86 S N 0.477 116.228 115.700 0.084 0.000 2.528 86 S HA 0.001 4.475 4.470 0.007 0.000 0.219 86 S C 2.225 176.873 174.600 0.079 0.000 0.985 86 S CA 1.129 59.369 58.200 0.068 0.000 0.914 86 S CB -0.181 63.046 63.200 0.045 0.000 0.776 86 S HN 0.488 nan 8.310 nan 0.000 0.526 87 S N 0.765 116.528 115.700 0.106 0.000 2.562 87 S HA 0.207 4.681 4.470 0.007 0.000 0.221 87 S C 0.491 175.144 174.600 0.088 0.000 0.975 87 S CA -0.279 57.977 58.200 0.092 0.000 0.918 87 S CB -0.592 62.667 63.200 0.100 0.000 0.772 87 S HN 0.292 nan 8.310 nan 0.000 0.531 88 V N 3.142 123.124 119.914 0.113 0.000 2.572 88 V HA 0.399 4.523 4.120 0.007 0.000 0.291 88 V C 0.081 176.209 176.094 0.057 0.000 1.039 88 V CA -0.072 62.281 62.300 0.089 0.000 1.055 88 V CB 0.242 32.147 31.823 0.136 0.000 0.969 88 V HN 0.729 nan 8.190 nan 0.000 0.482 89 K N 3.612 124.034 120.400 0.036 0.000 2.546 89 K HA 0.816 5.140 4.320 0.007 0.000 0.264 89 K C -1.078 175.541 176.600 0.032 0.000 0.937 89 K CA -0.698 55.611 56.287 0.037 0.000 0.833 89 K CB 2.076 34.607 32.500 0.052 0.000 1.378 89 K HN 0.640 nan 8.250 nan 0.000 0.432 90 A N 2.653 125.493 122.820 0.034 0.000 2.316 90 A HA 0.253 4.577 4.320 0.007 0.000 0.311 90 A C -0.681 177.062 177.584 0.265 0.000 1.339 90 A CA -0.634 51.429 52.037 0.043 0.000 0.960 90 A CB -0.160 18.723 19.000 -0.195 0.000 1.152 90 A HN 0.675 nan 8.150 nan 0.000 0.547 91 N N 3.448 122.318 118.700 0.283 0.000 2.482 91 N HA -0.029 4.715 4.740 0.007 0.000 0.242 91 N C 0.908 176.650 175.510 0.386 0.000 1.100 91 N CA -0.551 52.670 53.050 0.285 0.000 0.946 91 N CB 0.146 38.727 38.487 0.158 0.000 1.227 91 N HN 0.885 nan 8.380 nan 0.000 0.508 92 W N 4.977 126.420 121.300 0.239 0.000 2.338 92 W HA -0.185 4.479 4.660 0.006 0.000 0.304 92 W C 0.787 177.308 176.519 0.003 0.000 1.212 92 W CA 1.108 58.494 57.345 0.068 0.000 1.264 92 W CB 0.267 29.789 29.460 0.104 0.000 1.142 92 W HN 0.507 nan 8.180 nan 0.000 0.512 93 K N 0.135 120.646 120.400 0.185 0.000 2.097 93 K HA -0.203 4.121 4.320 0.007 0.000 0.206 93 K C 2.174 178.736 176.600 -0.063 0.000 1.049 93 K CA 1.167 57.477 56.287 0.039 0.000 0.933 93 K CB -0.406 32.169 32.500 0.124 0.000 0.717 93 K HN -0.081 nan 8.250 nan 0.000 0.442 94 K N 1.356 121.746 120.400 -0.016 0.000 2.057 94 K HA -0.142 4.182 4.320 0.007 0.000 0.207 94 K C 2.186 178.716 176.600 -0.116 0.000 1.049 94 K CA 0.937 57.201 56.287 -0.037 0.000 0.931 94 K CB -0.345 32.163 32.500 0.012 0.000 0.714 94 K HN 0.053 nan 8.250 nan 0.000 0.440 95 L N 1.504 122.619 121.223 -0.180 0.000 1.989 95 L HA -0.203 4.141 4.340 0.007 0.000 0.211 95 L C 2.141 178.763 176.870 -0.413 0.000 1.071 95 L CA 1.584 56.233 54.840 -0.318 0.000 0.749 95 L CB -0.542 41.169 42.059 -0.580 0.000 0.890 95 L HN 0.083 nan 8.230 nan 0.000 0.431 96 I N 0.179 120.410 120.570 -0.565 0.000 2.226 96 I HA -0.222 3.952 4.170 0.007 0.000 0.245 96 I C 2.721 178.682 176.117 -0.260 0.000 1.100 96 I CA 1.475 62.471 61.300 -0.507 0.000 1.374 96 I CB -2.031 35.613 38.000 -0.595 0.000 1.057 96 I HN 0.388 nan 8.210 nan 0.000 0.413 97 A N 0.757 123.474 122.820 -0.173 0.000 1.933 97 A HA -0.118 4.206 4.320 0.007 0.000 0.218 97 A C 2.538 180.067 177.584 -0.091 0.000 1.175 97 A CA 1.968 53.955 52.037 -0.084 0.000 0.628 97 A CB -0.703 18.270 19.000 -0.046 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.444 98 A N -0.253 122.494 122.820 -0.121 0.000 1.929 98 A HA -0.102 4.222 4.320 0.007 0.000 0.216 98 A C 2.158 179.663 177.584 -0.132 0.000 1.176 98 A CA 1.809 53.782 52.037 -0.108 0.000 0.628 98 A CB -0.361 18.581 19.000 -0.097 0.000 0.816 98 A HN 0.419 nan 8.150 nan 0.000 0.444 99 K N 0.340 120.629 120.400 -0.184 0.000 2.025 99 K HA -0.174 4.150 4.320 0.007 0.000 0.207 99 K C 1.437 177.893 176.600 -0.239 0.000 1.049 99 K CA 1.739 57.895 56.287 -0.218 0.000 0.933 99 K CB -0.502 31.835 32.500 -0.272 0.000 0.714 99 K HN 0.385 nan 8.250 nan 0.000 0.438 100 N N 1.623 120.195 118.700 -0.212 0.000 2.104 100 N HA -0.179 4.565 4.740 0.007 0.000 0.190 100 N C 1.737 177.206 175.510 -0.068 0.000 1.024 100 N CA 1.310 54.254 53.050 -0.177 0.000 0.853 100 N CB -0.369 38.167 38.487 0.081 0.000 1.008 100 N HN 0.316 nan 8.380 nan 0.000 0.424 101 E N 1.028 121.204 120.200 -0.041 0.000 2.077 101 E HA -0.010 4.344 4.350 0.007 0.000 0.193 101 E C 1.762 178.332 176.600 -0.049 0.000 0.989 101 E CA 1.338 57.727 56.400 -0.018 0.000 0.800 101 E CB -0.455 29.229 29.700 -0.027 0.000 0.746 101 E HN 0.309 nan 8.360 nan 0.000 0.452 102 A N -0.043 122.722 122.820 -0.091 0.000 1.902 102 A HA -0.128 4.196 4.320 0.007 0.000 0.217 102 A C 2.531 180.051 177.584 -0.106 0.000 1.181 102 A CA 1.672 53.651 52.037 -0.098 0.000 0.623 102 A CB -0.751 18.181 19.000 -0.113 0.000 0.818 102 A HN 0.188 nan 8.150 nan 0.000 0.443 103 V N -0.338 119.476 119.914 -0.166 0.000 2.295 103 V HA -0.233 3.891 4.120 0.007 0.000 0.246 103 V C 2.467 178.546 176.094 -0.025 0.000 1.049 103 V CA 1.881 64.077 62.300 -0.173 0.000 1.024 103 V CB -0.860 30.717 31.823 -0.410 0.000 0.648 103 V HN 0.557 nan 8.190 nan 0.000 0.447 104 L N 0.449 121.704 121.223 0.054 0.000 2.051 104 L HA -0.255 4.089 4.340 0.007 0.000 0.214 104 L C 2.093 178.995 176.870 0.054 0.000 1.076 104 L CA 2.182 57.113 54.840 0.152 0.000 0.758 104 L CB -0.839 41.318 42.059 0.163 0.000 0.890 104 L HN 0.333 nan 8.230 nan 0.000 0.433 105 D N -0.759 119.643 120.400 0.003 0.000 2.144 105 D HA -0.140 4.504 4.640 0.007 0.000 0.200 105 D C 2.310 178.578 176.300 -0.054 0.000 0.978 105 D CA 1.507 55.489 54.000 -0.029 0.000 0.833 105 D CB -0.049 40.722 40.800 -0.049 0.000 0.961 105 D HN 0.434 nan 8.370 nan 0.000 0.470 106 I N 1.121 121.660 120.570 -0.051 0.000 2.252 106 I HA -0.215 3.959 4.170 0.007 0.000 0.245 106 I C 1.960 178.079 176.117 0.004 0.000 1.102 106 I CA 0.637 61.885 61.300 -0.086 0.000 1.385 106 I CB -0.167 37.802 38.000 -0.052 0.000 1.064 106 I HN -0.066 nan 8.210 nan 0.000 0.414 107 N N 1.216 119.974 118.700 0.098 0.000 2.166 107 N HA -0.173 4.571 4.740 0.007 0.000 0.186 107 N C 1.784 177.346 175.510 0.087 0.000 1.019 107 N CA 1.332 54.476 53.050 0.156 0.000 0.856 107 N CB -0.211 38.346 38.487 0.117 0.000 0.993 107 N HN 0.403 nan 8.380 nan 0.000 0.426 108 K N 0.533 120.947 120.400 0.024 0.000 2.031 108 K HA 0.037 4.361 4.320 0.007 0.000 0.205 108 K C 2.222 178.807 176.600 -0.025 0.000 1.049 108 K CA 0.708 56.994 56.287 -0.001 0.000 0.939 108 K CB -0.273 32.221 32.500 -0.011 0.000 0.717 108 K HN -0.041 nan 8.250 nan 0.000 0.438 109 S N 0.091 115.742 115.700 -0.082 0.000 2.390 109 S HA -0.250 4.224 4.470 0.007 0.000 0.234 109 S C 1.856 176.353 174.600 -0.172 0.000 1.063 109 S CA 1.667 59.766 58.200 -0.168 0.000 1.108 109 S CB -0.349 62.680 63.200 -0.285 0.000 0.975 109 S HN 0.280 nan 8.310 nan 0.000 0.442 110 Y N 1.762 122.027 120.300 -0.059 0.000 2.200 110 Y HA -0.008 4.546 4.550 0.006 0.000 0.290 110 Y C 2.646 178.565 175.900 0.031 0.000 1.137 110 Y CA 1.191 59.260 58.100 -0.051 0.000 1.163 110 Y CB -0.625 37.820 38.460 -0.024 0.000 0.988 110 Y HN 0.304 nan 8.280 nan 0.000 0.518 111 E N -0.476 119.828 120.200 0.173 0.000 2.065 111 E HA -0.234 4.120 4.350 0.007 0.000 0.201 111 E C 2.497 179.169 176.600 0.120 0.000 1.016 111 E CA 1.474 57.937 56.400 0.105 0.000 0.818 111 E CB -0.719 28.985 29.700 0.006 0.000 0.749 111 E HN 0.556 nan 8.360 nan 0.000 0.453 112 G N 1.160 109.994 108.800 0.056 0.000 2.470 112 G HA2 -0.249 3.715 3.960 0.007 0.000 0.220 112 G HA3 -0.249 3.715 3.960 0.007 0.000 0.220 112 G C 1.477 176.407 174.900 0.050 0.000 1.121 112 G CA 0.751 45.875 45.100 0.040 0.000 0.766 112 G HN 0.199 nan 8.290 nan 0.000 0.553 113 M N -0.920 118.697 119.600 0.028 0.000 2.254 113 M HA 0.113 4.597 4.480 0.007 0.000 0.265 113 M C 1.938 178.240 176.300 0.003 0.000 1.066 113 M CA 1.152 56.450 55.300 -0.005 0.000 1.123 113 M CB -0.152 32.386 32.600 -0.103 0.000 1.388 113 M HN 0.189 nan 8.290 nan 0.000 0.425 114 F N 1.167 121.177 119.950 0.100 0.000 2.094 114 F HA -0.061 4.470 4.527 0.007 0.000 0.291 114 F C 2.173 178.013 175.800 0.067 0.000 1.109 114 F CA 1.273 59.328 58.000 0.093 0.000 1.221 114 F CB -1.078 37.955 39.000 0.055 0.000 1.014 114 F HN 0.209 nan 8.300 nan 0.000 0.473 115 N N 0.456 119.296 118.700 0.233 0.000 2.182 115 N HA -0.200 4.544 4.740 0.007 0.000 0.192 115 N C 1.000 176.573 175.510 0.106 0.000 1.007 115 N CA 1.907 55.036 53.050 0.131 0.000 0.873 115 N CB -0.491 38.047 38.487 0.085 0.000 0.998 115 N HN 0.342 nan 8.380 nan 0.000 0.436 116 D N -1.324 119.139 120.400 0.105 0.000 2.423 116 D HA 0.065 4.709 4.640 0.007 0.000 0.208 116 D C 0.062 176.410 176.300 0.080 0.000 1.068 116 D CA 0.353 54.401 54.000 0.079 0.000 0.860 116 D CB -0.004 40.836 40.800 0.068 0.000 0.992 116 D HN 0.013 nan 8.370 nan 0.000 0.504 117 T N 1.174 115.788 114.554 0.099 0.000 2.817 117 T HA 0.206 4.560 4.350 0.007 0.000 0.293 117 T C 0.116 174.854 174.700 0.062 0.000 0.964 117 T CA -0.370 61.765 62.100 0.059 0.000 1.085 117 T CB 1.960 70.856 68.868 0.046 0.000 0.921 117 T HN -0.083 nan 8.240 nan 0.000 0.502 118 E N 1.454 121.668 120.200 0.022 0.000 2.289 118 E HA 0.423 4.777 4.350 0.007 0.000 0.278 118 E C 1.081 177.703 176.600 0.037 0.000 1.032 118 E CA 0.186 56.606 56.400 0.034 0.000 0.854 118 E CB 0.291 29.996 29.700 0.009 0.000 1.046 118 E HN 0.928 nan 8.360 nan 0.000 0.409 119 G N 3.679 112.530 108.800 0.086 0.000 2.179 119 G HA2 -0.258 3.706 3.960 0.007 0.000 0.257 119 G HA3 -0.258 3.706 3.960 0.007 0.000 0.257 119 G C -0.404 174.599 174.900 0.171 0.000 1.010 119 G CA 0.351 45.526 45.100 0.125 0.000 0.736 119 G HN 0.393 nan 8.290 nan 0.000 0.513 120 L N 1.061 122.399 121.223 0.191 0.000 2.388 120 L HA 0.703 5.047 4.340 0.007 0.000 0.267 120 L C -0.762 176.359 176.870 0.420 0.000 0.995 120 L CA -1.114 53.888 54.840 0.270 0.000 0.864 120 L CB 1.305 43.464 42.059 0.166 0.000 1.216 120 L HN 0.153 nan 8.230 nan 0.000 0.430 121 D N 3.526 124.151 120.400 0.375 0.000 2.342 121 D HA 0.432 5.076 4.640 0.007 0.000 0.243 121 D C -1.378 174.871 176.300 -0.084 0.000 1.019 121 D CA -0.053 54.050 54.000 0.171 0.000 0.864 121 D CB 1.909 42.749 40.800 0.068 0.000 1.315 121 D HN 0.318 nan 8.370 nan 0.000 0.468 122 F N 2.237 121.755 119.950 -0.721 0.000 2.436 122 F HA 0.597 5.128 4.527 0.007 0.000 0.340 122 F C -1.574 173.724 175.800 -0.838 0.000 1.113 122 F CA -0.815 56.598 58.000 -0.978 0.000 1.022 122 F CB 0.553 38.620 39.000 -1.556 0.000 1.128 122 F HN 0.198 nan 8.300 nan 0.000 0.466 123 F N 6.833 126.085 119.950 -1.163 0.000 2.493 123 F HA 0.440 4.971 4.527 0.007 0.000 0.329 123 F C -0.775 174.313 175.800 -1.187 0.000 1.126 123 F CA -1.003 56.467 58.000 -0.883 0.000 0.937 123 F CB 1.715 40.429 39.000 -0.476 0.000 1.146 123 F HN 0.343 nan 8.300 nan 0.000 0.442 124 L N 3.959 124.850 121.223 -0.553 0.000 2.281 124 L HA 0.832 5.176 4.340 0.007 0.000 0.285 124 L C 0.091 176.888 176.870 -0.122 0.000 1.074 124 L CA 0.616 55.297 54.840 -0.265 0.000 0.817 124 L CB 0.029 42.118 42.059 0.051 0.000 1.168 124 L HN 0.767 nan 8.230 nan 0.000 0.434 125 G N 3.039 111.736 108.800 -0.172 0.000 2.350 125 G HA2 0.004 3.968 3.960 0.007 0.000 0.282 125 G HA3 0.004 3.968 3.960 0.007 0.000 0.282 125 G C -2.109 172.647 174.900 -0.239 0.000 1.314 125 G CA -0.837 44.210 45.100 -0.089 0.000 0.915 125 G HN 0.480 nan 8.290 nan 0.000 0.499 126 W N 0.930 122.160 121.300 -0.116 0.000 2.361 126 W HA 0.601 5.265 4.660 0.006 0.000 0.309 126 W C 0.714 177.161 176.519 -0.120 0.000 1.122 126 W CA 0.472 57.733 57.345 -0.141 0.000 1.208 126 W CB 1.783 31.143 29.460 -0.167 0.000 1.246 126 W HN 0.843 nan 8.180 nan 0.000 0.490 127 G N 1.836 110.665 108.800 0.048 0.000 2.389 127 G HA2 0.641 4.605 3.960 0.007 0.000 0.317 127 G HA3 0.641 4.605 3.960 0.007 0.000 0.317 127 G C -0.682 174.236 174.900 0.029 0.000 1.137 127 G CA -0.494 44.608 45.100 0.003 0.000 0.870 127 G HN 0.507 nan 8.290 nan 0.000 0.496 128 S N 0.083 115.784 115.700 0.003 0.000 2.611 128 S HA 0.541 5.015 4.470 0.007 0.000 0.268 128 S C -1.556 173.035 174.600 -0.014 0.000 1.156 128 S CA -0.897 57.303 58.200 0.000 0.000 0.817 128 S CB 1.385 64.586 63.200 0.002 0.000 1.122 128 S HN 0.407 nan 8.310 nan 0.000 0.466 129 L N 2.175 123.390 121.223 -0.014 0.000 2.260 129 L HA 0.530 4.875 4.340 0.007 0.000 0.289 129 L C 1.417 178.274 176.870 -0.021 0.000 1.057 129 L CA 0.275 55.105 54.840 -0.018 0.000 0.811 129 L CB 0.555 42.604 42.059 -0.016 0.000 1.184 129 L HN 1.052 nan 8.230 nan 0.000 0.429 130 E N 1.358 121.544 120.200 -0.023 0.000 2.057 130 E HA 0.011 4.365 4.350 0.007 0.000 0.190 130 E C 0.359 176.946 176.600 -0.023 0.000 0.969 130 E CA 0.861 57.247 56.400 -0.024 0.000 0.812 130 E CB 0.568 30.253 29.700 -0.025 0.000 0.777 130 E HN 0.778 nan 8.360 nan 0.000 0.455 131 S N -1.352 114.334 115.700 -0.023 0.000 3.144 131 S HA 0.294 4.768 4.470 0.007 0.000 0.325 131 S C 0.591 175.175 174.600 -0.027 0.000 1.161 131 S CA -0.846 57.340 58.200 -0.024 0.000 0.920 131 S CB 0.763 63.950 63.200 -0.022 0.000 1.340 131 S HN -0.092 nan 8.310 nan 0.000 0.681 132 K N 0.889 121.272 120.400 -0.029 0.000 2.147 132 K HA 0.060 4.384 4.320 0.007 0.000 0.205 132 K C 0.178 176.756 176.600 -0.037 0.000 1.049 132 K CA 1.644 57.909 56.287 -0.037 0.000 0.936 132 K CB -0.762 31.715 32.500 -0.039 0.000 0.722 132 K HN 0.650 nan 8.250 nan 0.000 0.446 133 N N -1.163 117.522 118.700 -0.026 0.000 2.167 133 N HA 0.091 4.835 4.740 0.007 0.000 0.234 133 N C -1.534 173.973 175.510 -0.005 0.000 1.312 133 N CA -0.192 52.847 53.050 -0.018 0.000 0.861 133 N CB 1.728 40.201 38.487 -0.023 0.000 1.217 133 N HN -0.218 nan 8.380 nan 0.000 0.504 134 V N 1.007 120.914 119.914 -0.011 0.000 2.656 134 V HA 0.509 4.633 4.120 0.007 0.000 0.307 134 V C -0.610 175.471 176.094 -0.022 0.000 1.051 134 V CA -0.842 61.450 62.300 -0.013 0.000 0.893 134 V CB 2.402 34.214 31.823 -0.018 0.000 0.999 134 V HN -0.275 nan 8.190 nan 0.000 0.426 135 V N 4.939 124.833 119.914 -0.034 0.000 2.378 135 V HA 0.429 4.553 4.120 0.007 0.000 0.288 135 V C -0.211 175.840 176.094 -0.072 0.000 1.016 135 V CA -0.580 61.690 62.300 -0.050 0.000 0.840 135 V CB 1.977 33.763 31.823 -0.063 0.000 0.994 135 V HN 0.662 nan 8.190 nan 0.000 0.431 136 V N 5.385 125.266 119.914 -0.055 0.000 2.546 136 V HA 0.442 4.566 4.120 0.007 0.000 0.284 136 V C 0.051 176.109 176.094 -0.058 0.000 1.050 136 V CA -0.620 61.646 62.300 -0.057 0.000 0.981 136 V CB 1.526 33.327 31.823 -0.036 0.000 0.990 136 V HN 0.535 nan 8.190 nan 0.000 0.474 137 V N 5.952 125.821 119.914 -0.075 0.000 2.313 137 V HA 0.459 4.583 4.120 0.007 0.000 0.278 137 V C 0.353 176.446 176.094 -0.002 0.000 1.017 137 V CA -0.511 61.757 62.300 -0.053 0.000 0.823 137 V CB 0.947 32.699 31.823 -0.118 0.000 1.010 137 V HN 0.870 nan 8.190 nan 0.000 0.443 138 R N 2.293 122.824 120.500 0.052 0.000 2.700 138 R HA 0.424 4.768 4.340 0.007 0.000 0.253 138 R C 0.924 177.306 176.300 0.136 0.000 1.091 138 R CA -0.741 55.397 56.100 0.064 0.000 1.104 138 R CB 1.370 31.685 30.300 0.026 0.000 1.202 138 R HN 0.647 nan 8.270 nan 0.000 0.532 139 E N 0.071 120.329 120.200 0.097 0.000 2.072 139 E HA -0.086 4.268 4.350 0.007 0.000 0.190 139 E C 0.330 177.051 176.600 0.201 0.000 0.982 139 E CA 1.332 57.812 56.400 0.133 0.000 0.803 139 E CB 0.336 30.076 29.700 0.067 0.000 0.755 139 E HN 0.629 nan 8.360 nan 0.000 0.453 140 T N -4.705 109.843 114.554 -0.010 0.000 2.831 140 T HA 0.642 4.996 4.350 0.007 0.000 0.287 140 T C 0.999 175.092 174.700 -1.011 0.000 1.070 140 T CA -0.328 61.535 62.100 -0.394 0.000 1.010 140 T CB 1.051 69.762 68.868 -0.262 0.000 1.264 140 T HN -0.070 nan 8.240 nan 0.000 0.532 141 A N 0.211 121.923 122.820 -1.846 0.000 2.024 141 A HA 0.071 4.395 4.320 0.007 0.000 0.220 141 A C 1.087 178.280 177.584 -0.651 0.000 1.164 141 A CA 1.465 52.568 52.037 -1.556 0.000 0.643 141 A CB -1.222 16.736 19.000 -1.736 0.000 0.806 141 A HN 0.896 nan 8.150 nan 0.000 0.451 142 D N 0.035 120.144 120.400 -0.485 0.000 2.363 142 D HA 0.119 4.763 4.640 0.007 0.000 0.263 142 D C -1.389 174.794 176.300 -0.195 0.000 1.258 142 D CA -1.941 51.897 54.000 -0.270 0.000 0.907 142 D CB 0.919 41.595 40.800 -0.207 0.000 1.107 142 D HN 0.139 nan 8.370 nan 0.000 0.495 143 P HA -0.106 nan 4.420 nan 0.000 0.230 143 P C 0.555 177.810 177.300 -0.075 0.000 1.158 143 P CA 0.710 63.750 63.100 -0.100 0.000 0.769 143 P CB 0.292 31.943 31.700 -0.082 0.000 0.807 144 K N 0.238 120.591 120.400 -0.078 0.000 2.417 144 K HA 0.111 4.435 4.320 0.007 0.000 0.196 144 K C 1.031 177.600 176.600 -0.051 0.000 1.023 144 K CA 0.149 56.402 56.287 -0.057 0.000 1.122 144 K CB 0.191 32.659 32.500 -0.053 0.000 0.850 144 K HN 0.262 nan 8.250 nan 0.000 0.521 145 S N 0.044 115.707 115.700 -0.062 0.000 2.693 145 S HA 0.544 5.018 4.470 0.007 0.000 0.276 145 S C 0.193 174.777 174.600 -0.027 0.000 1.192 145 S CA -0.990 57.182 58.200 -0.047 0.000 0.994 145 S CB 1.657 64.816 63.200 -0.068 0.000 1.012 145 S HN 0.154 nan 8.310 nan 0.000 0.550 146 A N 1.230 124.044 122.820 -0.010 0.000 2.540 146 A HA 0.444 4.768 4.320 0.007 0.000 0.239 146 A C 0.259 177.845 177.584 0.003 0.000 1.061 146 A CA -0.519 51.518 52.037 -0.001 0.000 0.758 146 A CB -0.456 18.549 19.000 0.008 0.000 0.991 146 A HN 0.850 nan 8.150 nan 0.000 0.502 147 V N 3.459 123.372 119.914 -0.002 0.000 2.715 147 V HA 0.052 4.176 4.120 0.007 0.000 0.299 147 V C 1.102 177.199 176.094 0.005 0.000 1.054 147 V CA 0.576 62.873 62.300 -0.004 0.000 1.077 147 V CB 1.030 32.846 31.823 -0.013 0.000 0.972 147 V HN 1.061 nan 8.190 nan 0.000 0.484 148 K N 2.169 122.572 120.400 0.004 0.000 2.387 148 K HA 0.289 4.614 4.320 0.007 0.000 0.197 148 K C -0.070 176.528 176.600 -0.002 0.000 1.127 148 K CA 0.205 56.501 56.287 0.016 0.000 0.950 148 K CB 0.607 33.129 32.500 0.036 0.000 1.017 148 K HN 0.725 nan 8.250 nan 0.000 0.519 149 E N 1.007 121.178 120.200 -0.048 0.000 2.390 149 E HA 0.268 4.622 4.350 0.007 0.000 0.280 149 E C -1.211 175.322 176.600 -0.111 0.000 0.992 149 E CA -0.685 55.656 56.400 -0.098 0.000 0.790 149 E CB 1.906 31.470 29.700 -0.227 0.000 1.248 149 E HN 0.052 nan 8.360 nan 0.000 0.447 150 R N 1.473 121.914 120.500 -0.097 0.000 2.437 150 R HA 0.631 4.975 4.340 0.007 0.000 0.310 150 R C -0.272 175.972 176.300 -0.094 0.000 0.955 150 R CA -0.683 55.366 56.100 -0.085 0.000 0.851 150 R CB 1.213 31.485 30.300 -0.047 0.000 1.161 150 R HN 0.311 nan 8.270 nan 0.000 0.446 151 L N 2.276 123.439 121.223 -0.101 0.000 2.334 151 L HA 0.438 4.782 4.340 0.007 0.000 0.276 151 L C -0.170 176.725 176.870 0.041 0.000 1.014 151 L CA -1.037 53.781 54.840 -0.037 0.000 0.815 151 L CB 1.941 43.900 42.059 -0.166 0.000 1.268 151 L HN 0.454 nan 8.230 nan 0.000 0.428 152 Q N 1.598 121.464 119.800 0.111 0.000 2.257 152 Q HA 0.712 5.056 4.340 0.007 0.000 0.255 152 Q C -0.935 175.151 176.000 0.144 0.000 0.920 152 Q CA -0.301 55.551 55.803 0.081 0.000 0.927 152 Q CB 1.990 30.749 28.738 0.035 0.000 1.229 152 Q HN 0.733 nan 8.270 nan 0.000 0.433 153 A N 3.431 126.310 122.820 0.098 0.000 2.374 153 A HA 0.352 4.676 4.320 0.007 0.000 0.305 153 A C -0.671 176.954 177.584 0.067 0.000 1.053 153 A CA -0.657 51.458 52.037 0.131 0.000 0.726 153 A CB 1.301 20.369 19.000 0.113 0.000 1.229 153 A HN 0.875 nan 8.150 nan 0.000 0.431 154 D N 0.390 120.837 120.400 0.078 0.000 2.123 154 D HA 0.024 4.668 4.640 0.007 0.000 0.200 154 D C 0.108 176.239 176.300 -0.281 0.000 0.976 154 D CA 1.680 55.614 54.000 -0.110 0.000 0.831 154 D CB 0.094 40.853 40.800 -0.069 0.000 0.974 154 D HN 0.643 nan 8.370 nan 0.000 0.469 155 H N -0.588 118.615 119.070 0.222 0.000 2.589 155 H HA 0.443 5.003 4.556 0.007 0.000 0.351 155 H C -0.532 174.935 175.328 0.232 0.000 1.074 155 H CA -0.600 55.606 56.048 0.264 0.000 1.203 155 H CB 1.565 31.530 29.762 0.339 0.000 1.558 155 H HN -0.082 nan 8.280 nan 0.000 0.522 156 I N 3.900 124.635 120.570 0.275 0.000 2.362 156 I HA 0.113 4.287 4.170 0.007 0.000 0.289 156 I C -0.457 175.811 176.117 0.251 0.000 0.994 156 I CA -0.768 60.645 61.300 0.188 0.000 1.158 156 I CB 1.796 39.838 38.000 0.071 0.000 1.315 156 I HN 0.178 nan 8.210 nan 0.000 0.451 157 L N 8.019 129.382 121.223 0.233 0.000 2.287 157 L HA 0.513 4.857 4.340 0.007 0.000 0.287 157 L C -0.878 176.074 176.870 0.137 0.000 1.022 157 L CA -0.150 54.825 54.840 0.225 0.000 0.814 157 L CB 0.957 43.138 42.059 0.204 0.000 1.217 157 L HN 0.452 nan 8.230 nan 0.000 0.420 158 L N 6.335 127.632 121.223 0.124 0.000 2.278 158 L HA 0.638 4.982 4.340 0.007 0.000 0.287 158 L C 0.406 177.330 176.870 0.091 0.000 1.072 158 L CA -0.230 54.662 54.840 0.086 0.000 0.819 158 L CB 1.099 43.199 42.059 0.068 0.000 1.176 158 L HN 0.873 nan 8.230 nan 0.000 0.435 159 A N 1.272 124.139 122.820 0.078 0.000 3.292 159 A HA 0.290 4.614 4.320 0.007 0.000 0.231 159 A C 0.683 178.308 177.584 0.069 0.000 0.952 159 A CA -0.275 51.810 52.037 0.080 0.000 1.044 159 A CB -0.041 19.010 19.000 0.086 0.000 1.236 159 A HN 0.710 nan 8.150 nan 0.000 0.525 160 T N -3.015 111.579 114.554 0.067 0.000 3.086 160 T HA 0.478 4.832 4.350 0.007 0.000 0.250 160 T C 1.286 176.042 174.700 0.094 0.000 1.074 160 T CA 0.913 63.047 62.100 0.058 0.000 0.988 160 T CB 0.016 68.907 68.868 0.039 0.000 0.988 160 T HN 2.079 nan 8.240 nan 0.000 0.530 161 G N 1.944 110.810 108.800 0.110 0.000 2.562 161 G HA2 -0.098 3.866 3.960 0.007 0.000 0.250 161 G HA3 -0.098 3.866 3.960 0.007 0.000 0.250 161 G C -0.019 174.985 174.900 0.174 0.000 1.269 161 G CA -0.090 45.097 45.100 0.145 0.000 0.919 161 G HN 1.381 nan 8.290 nan 0.000 0.574 162 S N -1.577 114.258 115.700 0.225 0.000 2.837 162 S HA 0.860 5.334 4.470 0.007 0.000 0.314 162 S C -0.674 174.181 174.600 0.424 0.000 1.098 162 S CA 0.143 58.500 58.200 0.261 0.000 0.903 162 S CB 2.585 65.909 63.200 0.207 0.000 1.310 162 S HN 1.752 nan 8.310 nan 0.000 0.581 163 W N 0.360 121.719 121.300 0.098 0.000 3.363 163 W HA 0.374 5.039 4.660 0.008 0.000 0.306 163 W C -3.450 173.115 176.519 0.076 0.000 1.253 163 W CA -2.023 55.380 57.345 0.097 0.000 1.195 163 W CB 1.615 31.134 29.460 0.099 0.000 1.366 163 W HN 0.460 nan 8.180 nan 0.000 0.551 164 P HA -0.032 nan 4.420 nan 0.000 0.268 164 P C -0.834 176.450 177.300 -0.026 0.000 1.204 164 P CA 0.584 63.563 63.100 -0.201 0.000 0.768 164 P CB 0.595 32.073 31.700 -0.370 0.000 0.842 165 Q N 3.256 123.069 119.800 0.021 0.000 2.294 165 Q HA 0.305 4.650 4.340 0.007 0.000 0.257 165 Q C -0.966 175.049 176.000 0.025 0.000 0.955 165 Q CA -0.335 55.504 55.803 0.061 0.000 0.936 165 Q CB 0.380 29.156 28.738 0.062 0.000 1.188 165 Q HN 0.306 nan 8.270 nan 0.000 0.420 166 M N 6.650 126.276 119.600 0.042 0.000 2.047 166 M HA 0.366 4.850 4.480 0.007 0.000 0.342 166 M C -2.216 174.094 176.300 0.018 0.000 1.058 166 M CA -2.559 52.751 55.300 0.017 0.000 0.991 166 M CB 0.631 33.246 32.600 0.026 0.000 1.474 166 M HN 0.514 nan 8.290 nan 0.000 0.419 167 P HA 0.146 nan 4.420 nan 0.000 0.268 167 P C -0.331 176.968 177.300 -0.001 0.000 1.208 167 P CA -0.262 62.842 63.100 0.007 0.000 0.777 167 P CB 0.537 32.237 31.700 -0.000 0.000 0.875 168 A N 3.968 126.789 122.820 0.002 0.000 3.063 168 A HA 0.327 4.651 4.320 0.007 0.000 0.263 168 A C 0.917 178.495 177.584 -0.011 0.000 1.736 168 A CA -0.604 51.431 52.037 -0.003 0.000 1.408 168 A CB -1.649 17.353 19.000 0.003 0.000 1.108 168 A HN 0.581 nan 8.150 nan 0.000 0.621 169 I N -2.007 118.551 120.570 -0.020 0.000 2.664 169 I HA 0.611 4.785 4.170 0.007 0.000 0.308 169 I C -2.381 173.720 176.117 -0.027 0.000 0.984 169 I CA -2.875 58.409 61.300 -0.026 0.000 1.213 169 I CB 1.399 39.376 38.000 -0.039 0.000 1.379 169 I HN 0.087 nan 8.210 nan 0.000 0.501 170 P HA 0.135 nan 4.420 nan 0.000 0.268 170 P C 0.613 177.906 177.300 -0.012 0.000 1.204 170 P CA 0.671 63.763 63.100 -0.014 0.000 0.768 170 P CB 0.937 32.637 31.700 -0.000 0.000 0.842 171 G N 2.795 111.579 108.800 -0.025 0.000 2.143 171 G HA2 -0.327 3.637 3.960 0.007 0.000 0.249 171 G HA3 -0.327 3.637 3.960 0.007 0.000 0.249 171 G C 0.685 175.520 174.900 -0.108 0.000 0.981 171 G CA 0.152 45.242 45.100 -0.018 0.000 0.665 171 G HN 0.539 nan 8.290 nan 0.000 0.528 172 I N 1.644 122.154 120.570 -0.100 0.000 2.399 172 I HA -0.156 4.018 4.170 0.007 0.000 0.254 172 I C 2.521 178.560 176.117 -0.130 0.000 1.146 172 I CA 2.561 63.807 61.300 -0.089 0.000 1.412 172 I CB -0.007 37.960 38.000 -0.056 0.000 1.076 172 I HN 0.525 nan 8.210 nan 0.000 0.432 173 E N -0.755 119.299 120.200 -0.243 0.000 2.427 173 E HA -0.225 4.129 4.350 0.007 0.000 0.196 173 E C 1.246 177.678 176.600 -0.281 0.000 1.028 173 E CA 1.055 57.304 56.400 -0.251 0.000 0.864 173 E CB -0.823 28.714 29.700 -0.272 0.000 0.813 173 E HN 0.615 nan 8.360 nan 0.000 0.514 174 H N 0.095 119.156 119.070 -0.015 0.000 2.547 174 H HA 0.176 4.736 4.556 0.006 0.000 0.266 174 H C 0.511 175.816 175.328 -0.038 0.000 0.988 174 H CA -0.095 55.939 56.048 -0.023 0.000 1.147 174 H CB -0.207 29.539 29.762 -0.027 0.000 1.365 174 H HN 0.140 nan 8.280 nan 0.000 0.589 175 C N 1.629 120.933 119.300 0.005 0.000 2.351 175 C HA 0.521 4.985 4.460 0.007 0.000 0.359 175 C C 1.320 176.286 174.990 -0.041 0.000 1.193 175 C CA -0.897 58.105 59.018 -0.027 0.000 2.270 175 C CB 0.902 28.612 27.740 -0.049 0.000 2.369 175 C HN 0.406 nan 8.230 nan 0.000 0.553 176 I N 0.412 120.942 120.570 -0.068 0.000 3.217 176 I HA 0.848 5.022 4.170 0.007 0.000 0.308 176 I C 0.157 176.188 176.117 -0.143 0.000 1.091 176 I CA -0.167 61.079 61.300 -0.090 0.000 1.013 176 I CB 1.678 39.627 38.000 -0.084 0.000 1.250 176 I HN 0.690 nan 8.210 nan 0.000 0.496 177 S N 0.146 115.727 115.700 -0.199 0.000 2.798 177 S HA 0.360 4.834 4.470 0.007 0.000 0.312 177 S C 0.932 175.319 174.600 -0.355 0.000 1.122 177 S CA 0.020 58.060 58.200 -0.267 0.000 0.949 177 S CB 1.025 64.038 63.200 -0.311 0.000 1.235 177 S HN 0.886 nan 8.310 nan 0.000 0.552 178 S N 1.049 116.503 115.700 -0.410 0.000 2.419 178 S HA -0.166 4.308 4.470 0.007 0.000 0.235 178 S C 1.417 175.823 174.600 -0.324 0.000 1.019 178 S CA 1.247 59.102 58.200 -0.575 0.000 0.982 178 S CB -1.001 62.005 63.200 -0.324 0.000 0.789 178 S HN 0.661 nan 8.310 nan 0.000 0.490 179 N N 2.195 120.721 118.700 -0.290 0.000 2.058 179 N HA -0.073 4.671 4.740 0.007 0.000 0.191 179 N C 1.688 177.072 175.510 -0.210 0.000 1.037 179 N CA 1.848 54.697 53.050 -0.335 0.000 0.848 179 N CB -0.557 37.327 38.487 -1.006 0.000 1.021 179 N HN 0.551 nan 8.380 nan 0.000 0.422 180 E N 0.678 120.728 120.200 -0.250 0.000 2.208 180 E HA 0.091 4.445 4.350 0.007 0.000 0.193 180 E C 1.886 178.596 176.600 0.184 0.000 0.988 180 E CA 0.763 57.206 56.400 0.072 0.000 0.828 180 E CB -0.343 29.379 29.700 0.037 0.000 0.763 180 E HN 0.339 nan 8.360 nan 0.000 0.478 181 A N 0.535 123.334 122.820 -0.035 0.000 1.927 181 A HA -0.222 4.102 4.320 0.007 0.000 0.220 181 A C 1.742 179.408 177.584 0.137 0.000 1.185 181 A CA 1.415 53.428 52.037 -0.041 0.000 0.639 181 A CB -0.945 17.671 19.000 -0.641 0.000 0.820 181 A HN 0.271 nan 8.150 nan 0.000 0.451 182 F N -2.195 117.861 119.950 0.177 0.000 2.408 182 F HA -0.094 4.437 4.527 0.007 0.000 0.300 182 F C 1.297 176.845 175.800 -0.420 0.000 1.090 182 F CA 1.077 59.025 58.000 -0.086 0.000 1.427 182 F CB -0.393 38.476 39.000 -0.218 0.000 1.070 182 F HN 0.357 nan 8.300 nan 0.000 0.549 183 Y N -1.235 119.301 120.300 0.394 0.000 2.588 183 Y HA 0.318 4.872 4.550 0.007 0.000 0.247 183 Y C 0.506 176.602 175.900 0.328 0.000 1.157 183 Y CA -0.891 57.402 58.100 0.322 0.000 1.215 183 Y CB -0.223 38.433 38.460 0.327 0.000 1.245 183 Y HN -0.274 nan 8.280 nan 0.000 0.534 184 L N 3.594 125.114 121.223 0.495 0.000 2.640 184 L HA -0.072 4.272 4.340 0.007 0.000 0.280 184 L C -1.266 175.926 176.870 0.535 0.000 1.229 184 L CA -0.812 54.306 54.840 0.464 0.000 0.919 184 L CB 0.495 42.801 42.059 0.413 0.000 1.168 184 L HN 0.045 nan 8.230 nan 0.000 0.496 185 P HA -0.064 nan 4.420 nan 0.000 0.219 185 P C -0.089 177.415 177.300 0.340 0.000 1.150 185 P CA 1.260 64.539 63.100 0.298 0.000 0.814 185 P CB 0.360 32.171 31.700 0.185 0.000 0.787 186 E N -0.660 119.668 120.200 0.215 0.000 2.317 186 E HA 0.334 4.688 4.350 0.007 0.000 0.270 186 E C -2.693 173.693 176.600 -0.357 0.000 0.885 186 E CA -2.578 53.861 56.400 0.066 0.000 0.760 186 E CB 1.818 31.532 29.700 0.024 0.000 1.227 186 E HN 0.033 nan 8.360 nan 0.000 0.434 187 P HA 0.192 nan 4.420 nan 0.000 0.276 187 P C -2.489 174.521 177.300 -0.483 0.000 1.230 187 P CA -1.290 61.241 63.100 -0.948 0.000 0.776 187 P CB 0.036 31.399 31.700 -0.562 0.000 0.888 188 P HA 0.216 nan 4.420 nan 0.000 0.275 188 P C 0.808 177.948 177.300 -0.266 0.000 1.227 188 P CA -0.249 62.617 63.100 -0.391 0.000 0.781 188 P CB 1.319 32.694 31.700 -0.543 0.000 0.906 189 R N 2.637 123.031 120.500 -0.177 0.000 2.062 189 R HA -0.007 4.337 4.340 0.007 0.000 0.229 189 R C 0.481 176.714 176.300 -0.111 0.000 1.128 189 R CA 1.058 57.089 56.100 -0.114 0.000 0.960 189 R CB 0.202 30.455 30.300 -0.078 0.000 0.855 189 R HN 0.455 nan 8.270 nan 0.000 0.432 190 R N 0.113 120.538 120.500 -0.126 0.000 2.437 190 R HA 0.405 4.749 4.340 0.007 0.000 0.310 190 R C -1.585 174.612 176.300 -0.171 0.000 0.955 190 R CA -0.505 55.527 56.100 -0.113 0.000 0.851 190 R CB 2.659 32.916 30.300 -0.072 0.000 1.161 190 R HN -0.006 nan 8.270 nan 0.000 0.446 191 V N 4.852 124.660 119.914 -0.177 0.000 2.709 191 V HA 0.476 4.600 4.120 0.007 0.000 0.308 191 V C -1.630 174.399 176.094 -0.108 0.000 1.062 191 V CA -1.025 61.132 62.300 -0.239 0.000 0.901 191 V CB 2.036 33.546 31.823 -0.522 0.000 1.003 191 V HN 0.605 nan 8.190 nan 0.000 0.425 192 L N 6.739 127.912 121.223 -0.084 0.000 2.280 192 L HA 0.732 5.076 4.340 0.007 0.000 0.287 192 L C 0.323 177.191 176.870 -0.003 0.000 1.023 192 L CA 0.377 55.214 54.840 -0.006 0.000 0.819 192 L CB 1.667 43.737 42.059 0.019 0.000 1.212 192 L HN 0.911 nan 8.230 nan 0.000 0.420 193 T N 2.241 116.822 114.554 0.046 0.000 2.806 193 T HA 0.628 4.982 4.350 0.007 0.000 0.290 193 T C -0.270 174.463 174.700 0.055 0.000 0.966 193 T CA -0.716 61.416 62.100 0.052 0.000 1.060 193 T CB 1.245 70.175 68.868 0.103 0.000 0.927 193 T HN 0.314 nan 8.240 nan 0.000 0.485 194 V N 3.230 123.164 119.914 0.034 0.000 2.334 194 V HA 0.819 4.944 4.120 0.007 0.000 0.281 194 V C 0.712 176.844 176.094 0.063 0.000 1.016 194 V CA 0.149 62.487 62.300 0.064 0.000 0.832 194 V CB 0.349 32.192 31.823 0.033 0.000 0.999 194 V HN 1.508 nan 8.190 nan 0.000 0.439 195 G N 3.310 112.180 108.800 0.117 0.000 2.316 195 G HA2 0.379 4.343 3.960 0.007 0.000 0.468 195 G HA3 0.379 4.343 3.960 0.007 0.000 0.468 195 G C 0.069 174.988 174.900 0.031 0.000 1.523 195 G CA -0.233 44.937 45.100 0.118 0.000 0.972 195 G HN 0.966 nan 8.290 nan 0.000 0.667 196 G N -0.554 108.161 108.800 -0.143 0.000 3.453 196 G HA2 0.624 4.588 3.960 0.007 0.000 0.263 196 G HA3 0.624 4.588 3.960 0.007 0.000 0.263 196 G C 0.820 175.501 174.900 -0.364 0.000 1.060 196 G CA 1.129 45.914 45.100 -0.526 0.000 0.793 196 G HN 1.281 nan 8.290 nan 0.000 0.532 197 G N 0.049 108.746 108.800 -0.173 0.000 2.543 197 G HA2 0.396 4.360 3.960 0.007 0.000 0.290 197 G HA3 0.396 4.360 3.960 0.007 0.000 0.290 197 G C 0.851 175.729 174.900 -0.037 0.000 1.310 197 G CA -0.337 44.739 45.100 -0.039 0.000 1.025 197 G HN 0.248 nan 8.290 nan 0.000 0.502 198 F N -0.905 119.042 119.950 -0.006 0.000 2.216 198 F HA 0.019 4.549 4.527 0.005 0.000 0.300 198 F C 2.094 177.912 175.800 0.029 0.000 1.085 198 F CA 0.987 58.971 58.000 -0.025 0.000 1.326 198 F CB -0.479 38.537 39.000 0.026 0.000 1.027 198 F HN 0.193 nan 8.300 nan 0.000 0.497 199 I N 0.115 120.144 120.570 -0.901 0.000 2.202 199 I HA -0.259 3.915 4.170 0.007 0.000 0.242 199 I C 2.867 178.934 176.117 -0.083 0.000 1.091 199 I CA 1.540 62.532 61.300 -0.513 0.000 1.368 199 I CB -0.779 36.897 38.000 -0.541 0.000 1.058 199 I HN 0.359 nan 8.210 nan 0.000 0.410 200 S N 0.457 116.091 115.700 -0.111 0.000 2.359 200 S HA -0.157 4.317 4.470 0.007 0.000 0.224 200 S C 2.079 176.691 174.600 0.020 0.000 1.035 200 S CA 1.560 59.752 58.200 -0.015 0.000 1.018 200 S CB -0.233 62.942 63.200 -0.041 0.000 0.876 200 S HN 0.226 nan 8.310 nan 0.000 0.448 201 V N 1.454 121.351 119.914 -0.029 0.000 2.427 201 V HA -0.112 4.012 4.120 0.007 0.000 0.248 201 V C 2.415 178.502 176.094 -0.011 0.000 1.051 201 V CA 1.946 64.229 62.300 -0.028 0.000 1.048 201 V CB -0.701 31.078 31.823 -0.074 0.000 0.666 201 V HN 0.509 nan 8.190 nan 0.000 0.456 202 E N -0.525 119.670 120.200 -0.008 0.000 2.028 202 E HA -0.176 4.178 4.350 0.007 0.000 0.191 202 E C 2.095 178.594 176.600 -0.168 0.000 0.988 202 E CA 1.372 57.741 56.400 -0.052 0.000 0.799 202 E CB -0.207 29.485 29.700 -0.014 0.000 0.755 202 E HN 0.553 nan 8.360 nan 0.000 0.447 203 F N 0.967 120.813 119.950 -0.174 0.000 2.216 203 F HA -0.185 4.346 4.527 0.006 0.000 0.300 203 F C 2.335 177.989 175.800 -0.244 0.000 1.085 203 F CA 1.087 58.880 58.000 -0.344 0.000 1.326 203 F CB -0.445 38.334 39.000 -0.368 0.000 1.027 203 F HN 0.023 nan 8.300 nan 0.000 0.497 204 A N 0.175 123.075 122.820 0.134 0.000 1.908 204 A HA -0.136 4.188 4.320 0.007 0.000 0.218 204 A C 2.593 180.233 177.584 0.093 0.000 1.181 204 A CA 1.883 54.016 52.037 0.160 0.000 0.627 204 A CB -1.617 17.442 19.000 0.099 0.000 0.818 204 A HN 0.410 nan 8.150 nan 0.000 0.445 205 G N -0.048 108.762 108.800 0.018 0.000 2.418 205 G HA2 -0.195 3.769 3.960 0.007 0.000 0.217 205 G HA3 -0.195 3.769 3.960 0.007 0.000 0.217 205 G C 1.529 176.446 174.900 0.028 0.000 1.158 205 G CA 1.169 46.274 45.100 0.008 0.000 0.771 205 G HN 0.496 nan 8.290 nan 0.000 0.545 206 I N -0.244 120.293 120.570 -0.054 0.000 2.163 206 I HA -0.093 4.081 4.170 0.007 0.000 0.240 206 I C 2.424 178.647 176.117 0.178 0.000 1.081 206 I CA 0.805 62.103 61.300 -0.003 0.000 1.353 206 I CB -0.276 37.552 38.000 -0.286 0.000 1.054 206 I HN 0.021 nan 8.210 nan 0.000 0.407 207 F N 1.086 121.143 119.950 0.179 0.000 2.216 207 F HA -0.208 4.323 4.527 0.006 0.000 0.300 207 F C 2.341 178.187 175.800 0.077 0.000 1.085 207 F CA 1.425 59.476 58.000 0.086 0.000 1.326 207 F CB -1.290 37.718 39.000 0.014 0.000 1.027 207 F HN 0.162 nan 8.300 nan 0.000 0.497 208 N N 0.383 119.229 118.700 0.245 0.000 2.166 208 N HA -0.142 4.602 4.740 0.007 0.000 0.186 208 N C 1.806 177.374 175.510 0.097 0.000 1.019 208 N CA 1.394 54.524 53.050 0.134 0.000 0.856 208 N CB -0.252 38.284 38.487 0.081 0.000 0.993 208 N HN 0.154 nan 8.380 nan 0.000 0.426 209 A N -1.283 121.602 122.820 0.109 0.000 1.968 209 A HA -0.012 4.312 4.320 0.007 0.000 0.217 209 A C 1.278 178.792 177.584 -0.117 0.000 1.169 209 A CA 0.864 52.896 52.037 -0.009 0.000 0.638 209 A CB -0.601 18.381 19.000 -0.029 0.000 0.812 209 A HN 0.486 nan 8.150 nan 0.000 0.446 210 Y N 0.634 121.031 120.300 0.162 0.000 2.458 210 Y HA 0.133 4.687 4.550 0.007 0.000 0.256 210 Y C 0.981 176.936 175.900 0.091 0.000 1.159 210 Y CA -0.037 58.178 58.100 0.192 0.000 1.261 210 Y CB 0.252 38.953 38.460 0.401 0.000 1.119 210 Y HN 0.296 nan 8.280 nan 0.000 0.524 211 K N 2.004 122.484 120.400 0.134 0.000 2.295 211 K HA 0.218 4.542 4.320 0.007 0.000 0.270 211 K C -2.689 173.930 176.600 0.033 0.000 1.011 211 K CA -1.573 54.743 56.287 0.048 0.000 0.953 211 K CB 0.313 32.828 32.500 0.024 0.000 0.956 211 K HN -0.070 nan 8.250 nan 0.000 0.477 212 P HA 0.116 nan 4.420 nan 0.000 0.274 212 P C -2.053 175.252 177.300 0.009 0.000 1.256 212 P CA -1.311 61.798 63.100 0.016 0.000 0.795 212 P CB -0.201 31.500 31.700 0.003 0.000 1.038 213 P HA -0.213 nan 4.420 nan 0.000 0.219 213 P C 1.406 178.708 177.300 0.004 0.000 1.159 213 P CA 2.460 65.567 63.100 0.012 0.000 0.944 213 P CB -0.666 31.042 31.700 0.014 0.000 0.792 214 G N -1.457 107.342 108.800 -0.002 0.000 3.210 214 G HA2 0.258 4.222 3.960 0.007 0.000 0.220 214 G HA3 0.258 4.222 3.960 0.007 0.000 0.220 214 G C 0.715 175.608 174.900 -0.011 0.000 1.200 214 G CA 0.266 45.363 45.100 -0.006 0.000 0.834 214 G HN 0.470 nan 8.290 nan 0.000 0.524 215 G N -0.343 108.449 108.800 -0.012 0.000 2.562 215 G HA2 0.516 4.480 3.960 0.007 0.000 0.275 215 G HA3 0.516 4.480 3.960 0.007 0.000 0.275 215 G C -0.719 174.170 174.900 -0.018 0.000 1.196 215 G CA -0.525 44.562 45.100 -0.023 0.000 0.908 215 G HN 0.247 nan 8.290 nan 0.000 0.524 216 K N -0.451 119.933 120.400 -0.026 0.000 2.535 216 K HA 0.480 4.804 4.320 0.007 0.000 0.251 216 K C -1.148 175.441 176.600 -0.018 0.000 0.942 216 K CA -0.554 55.723 56.287 -0.018 0.000 0.798 216 K CB 2.045 34.534 32.500 -0.018 0.000 1.267 216 K HN 0.290 nan 8.250 nan 0.000 0.434 217 V N 3.691 123.608 119.914 0.005 0.000 2.407 217 V HA 0.507 4.631 4.120 0.007 0.000 0.278 217 V C -0.423 175.683 176.094 0.020 0.000 1.037 217 V CA -0.495 61.820 62.300 0.024 0.000 0.900 217 V CB 1.491 33.365 31.823 0.086 0.000 0.983 217 V HN 0.851 nan 8.190 nan 0.000 0.459 218 T N 6.434 121.001 114.554 0.021 0.000 2.807 218 T HA 0.607 4.961 4.350 0.007 0.000 0.279 218 T C -0.614 174.114 174.700 0.047 0.000 0.993 218 T CA -0.304 61.811 62.100 0.024 0.000 0.970 218 T CB 1.517 70.400 68.868 0.026 0.000 0.950 218 T HN 0.538 nan 8.240 nan 0.000 0.441 219 L N 4.248 125.497 121.223 0.044 0.000 2.322 219 L HA 0.764 5.108 4.340 0.007 0.000 0.281 219 L C -0.289 176.623 176.870 0.070 0.000 1.014 219 L CA -0.629 54.247 54.840 0.060 0.000 0.815 219 L CB 0.475 42.559 42.059 0.043 0.000 1.247 219 L HN 0.957 nan 8.230 nan 0.000 0.421 220 C N 2.846 122.216 119.300 0.116 0.000 2.529 220 C HA 0.741 5.205 4.460 0.007 0.000 0.329 220 C C -0.839 174.282 174.990 0.219 0.000 1.194 220 C CA -0.952 58.150 59.018 0.140 0.000 1.779 220 C CB 0.978 28.845 27.740 0.210 0.000 2.322 220 C HN 0.829 nan 8.230 nan 0.000 0.500 221 Y N 2.560 122.878 120.300 0.029 0.000 2.441 221 Y HA 0.478 5.031 4.550 0.005 0.000 0.334 221 Y C 1.247 177.162 175.900 0.026 0.000 1.061 221 Y CA -1.072 57.046 58.100 0.029 0.000 1.032 221 Y CB 1.305 39.775 38.460 0.015 0.000 1.266 221 Y HN 0.950 nan 8.280 nan 0.000 0.441 222 R N 2.399 122.623 120.500 -0.460 0.000 2.152 222 R HA -0.054 4.290 4.340 0.007 0.000 0.232 222 R C -0.822 175.151 176.300 -0.544 0.000 1.117 222 R CA 1.475 57.333 56.100 -0.403 0.000 0.981 222 R CB -0.277 29.852 30.300 -0.285 0.000 0.870 222 R HN 0.688 nan 8.270 nan 0.000 0.451 223 N N -0.286 117.759 118.700 -1.091 0.000 2.776 223 N HA 0.078 4.822 4.740 0.007 0.000 0.319 223 N C -0.064 175.342 175.510 -0.172 0.000 1.316 223 N CA -0.615 52.123 53.050 -0.520 0.000 0.890 223 N CB 0.407 38.686 38.487 -0.347 0.000 1.165 223 N HN -0.059 nan 8.380 nan 0.000 0.596 224 N N -0.704 117.997 118.700 0.001 0.000 2.409 224 N HA 0.097 4.841 4.740 0.007 0.000 0.179 224 N C -1.077 174.518 175.510 0.142 0.000 1.032 224 N CA 0.638 53.722 53.050 0.056 0.000 0.898 224 N CB 0.176 38.683 38.487 0.034 0.000 0.971 224 N HN 0.322 nan 8.380 nan 0.000 0.441 225 L N 0.639 122.021 121.223 0.265 0.000 2.543 225 L HA 0.415 4.759 4.340 0.007 0.000 0.265 225 L C -0.649 176.310 176.870 0.149 0.000 0.945 225 L CA -0.964 53.986 54.840 0.183 0.000 0.869 225 L CB 1.183 43.301 42.059 0.098 0.000 1.294 225 L HN 0.130 nan 8.230 nan 0.000 0.405 226 I N 2.309 122.867 120.570 -0.020 0.000 3.246 226 I HA 0.267 4.441 4.170 0.007 0.000 0.280 226 I C 0.353 176.332 176.117 -0.230 0.000 1.239 226 I CA -0.514 60.602 61.300 -0.306 0.000 1.336 226 I CB 0.239 38.106 38.000 -0.221 0.000 1.383 226 I HN 0.769 nan 8.210 nan 0.000 0.617 227 L N 0.940 121.993 121.223 -0.284 0.000 3.597 227 L HA -0.190 4.154 4.340 0.007 0.000 0.440 227 L C 0.692 177.633 176.870 0.118 0.000 1.277 227 L CA 0.330 55.109 54.840 -0.102 0.000 0.852 227 L CB -1.530 40.366 42.059 -0.272 0.000 1.708 227 L HN 0.747 nan 8.230 nan 0.000 0.885 228 R N 0.490 121.020 120.500 0.050 0.000 2.566 228 R HA 0.155 4.499 4.340 0.007 0.000 0.273 228 R C 1.467 177.871 176.300 0.173 0.000 0.981 228 R CA 1.580 57.755 56.100 0.125 0.000 1.091 228 R CB 0.188 30.574 30.300 0.143 0.000 0.924 228 R HN 0.553 nan 8.270 nan 0.000 0.411 229 G N 2.529 111.384 108.800 0.091 0.000 2.232 229 G HA2 -0.279 3.685 3.960 0.007 0.000 0.226 229 G HA3 -0.279 3.685 3.960 0.007 0.000 0.226 229 G C -0.091 174.705 174.900 -0.174 0.000 0.996 229 G CA -0.263 44.813 45.100 -0.039 0.000 0.626 229 G HN 0.499 nan 8.290 nan 0.000 0.509 230 F N 1.563 121.484 119.950 -0.048 0.000 2.457 230 F HA 0.508 5.039 4.527 0.006 0.000 0.330 230 F C 0.845 176.558 175.800 -0.145 0.000 1.069 230 F CA -0.431 57.520 58.000 -0.082 0.000 1.009 230 F CB 0.734 39.697 39.000 -0.062 0.000 1.276 230 F HN 0.034 nan 8.300 nan 0.000 0.492 231 D N 1.541 121.911 120.400 -0.051 0.000 2.488 231 D HA -0.099 4.545 4.640 0.007 0.000 0.238 231 D C 0.854 177.136 176.300 -0.031 0.000 1.138 231 D CA 0.297 54.184 54.000 -0.187 0.000 0.873 231 D CB 0.916 41.550 40.800 -0.276 0.000 1.183 231 D HN 0.783 nan 8.370 nan 0.000 0.458 232 E N 2.008 122.197 120.200 -0.018 0.000 2.077 232 E HA -0.179 4.175 4.350 0.007 0.000 0.193 232 E C 1.456 178.066 176.600 0.017 0.000 0.989 232 E CA 1.385 57.794 56.400 0.016 0.000 0.800 232 E CB 0.189 29.908 29.700 0.031 0.000 0.746 232 E HN 0.580 nan 8.360 nan 0.000 0.452 233 T N 1.135 115.705 114.554 0.026 0.000 2.720 233 T HA -0.153 4.201 4.350 0.007 0.000 0.268 233 T C 1.870 176.568 174.700 -0.003 0.000 1.037 233 T CA 1.342 63.456 62.100 0.025 0.000 1.144 233 T CB -0.164 68.736 68.868 0.054 0.000 0.864 233 T HN 0.197 nan 8.240 nan 0.000 0.444 234 I N 0.503 121.066 120.570 -0.012 0.000 2.353 234 I HA -0.112 4.062 4.170 0.007 0.000 0.248 234 I C 2.730 178.814 176.117 -0.055 0.000 1.119 234 I CA 1.051 62.326 61.300 -0.042 0.000 1.417 234 I CB -0.251 37.731 38.000 -0.031 0.000 1.078 234 I HN 0.121 nan 8.210 nan 0.000 0.421 235 R N 0.741 121.222 120.500 -0.031 0.000 2.083 235 R HA -0.202 4.142 4.340 0.007 0.000 0.237 235 R C 2.141 178.417 176.300 -0.040 0.000 1.137 235 R CA 1.641 57.715 56.100 -0.043 0.000 0.951 235 R CB -0.346 29.950 30.300 -0.006 0.000 0.851 235 R HN 0.434 nan 8.270 nan 0.000 0.434 236 E N -0.038 120.149 120.200 -0.022 0.000 2.072 236 E HA -0.186 4.168 4.350 0.007 0.000 0.190 236 E C 1.904 178.487 176.600 -0.029 0.000 0.982 236 E CA 0.839 57.228 56.400 -0.019 0.000 0.803 236 E CB 0.084 29.779 29.700 -0.007 0.000 0.755 236 E HN 0.160 nan 8.360 nan 0.000 0.453 237 E N 0.652 120.831 120.200 -0.035 0.000 2.107 237 E HA -0.100 4.254 4.350 0.007 0.000 0.191 237 E C 1.931 178.500 176.600 -0.052 0.000 0.982 237 E CA 0.379 56.755 56.400 -0.039 0.000 0.809 237 E CB -0.187 29.484 29.700 -0.049 0.000 0.756 237 E HN 0.045 nan 8.360 nan 0.000 0.459 238 V N 0.043 119.913 119.914 -0.074 0.000 2.515 238 V HA -0.228 3.896 4.120 0.007 0.000 0.250 238 V C 1.905 177.957 176.094 -0.071 0.000 1.058 238 V CA 2.315 64.563 62.300 -0.087 0.000 1.064 238 V CB -0.520 31.225 31.823 -0.130 0.000 0.675 238 V HN 0.369 nan 8.190 nan 0.000 0.461 239 T N -0.015 114.501 114.554 -0.064 0.000 2.684 239 T HA -0.228 4.126 4.350 0.007 0.000 0.267 239 T C 1.836 176.504 174.700 -0.054 0.000 1.036 239 T CA 1.939 64.007 62.100 -0.054 0.000 1.148 239 T CB -0.228 68.617 68.868 -0.039 0.000 0.863 239 T HN 0.518 nan 8.240 nan 0.000 0.436 240 K N 0.904 121.276 120.400 -0.046 0.000 2.097 240 K HA -0.087 4.237 4.320 0.007 0.000 0.206 240 K C 2.591 179.146 176.600 -0.075 0.000 1.049 240 K CA 1.182 57.439 56.287 -0.050 0.000 0.933 240 K CB -0.135 32.351 32.500 -0.024 0.000 0.717 240 K HN 0.445 nan 8.250 nan 0.000 0.442 241 Q N 0.501 120.274 119.800 -0.045 0.000 2.172 241 Q HA -0.031 4.313 4.340 0.007 0.000 0.200 241 Q C 2.162 178.097 176.000 -0.109 0.000 0.964 241 Q CA 0.775 56.561 55.803 -0.029 0.000 0.855 241 Q CB 0.031 28.810 28.738 0.068 0.000 0.918 241 Q HN 0.298 nan 8.270 nan 0.000 0.444 242 L N -0.157 121.015 121.223 -0.085 0.000 2.027 242 L HA -0.151 4.193 4.340 0.007 0.000 0.206 242 L C 2.414 179.218 176.870 -0.110 0.000 1.074 242 L CA 1.240 56.031 54.840 -0.082 0.000 0.745 242 L CB -0.648 41.376 42.059 -0.059 0.000 0.898 242 L HN 0.180 nan 8.230 nan 0.000 0.433 243 T N 0.102 114.590 114.554 -0.110 0.000 2.699 243 T HA -0.238 4.116 4.350 0.007 0.000 0.268 243 T C 1.965 176.554 174.700 -0.185 0.000 1.036 243 T CA 1.460 63.489 62.100 -0.118 0.000 1.147 243 T CB -0.316 68.496 68.868 -0.094 0.000 0.862 243 T HN 0.454 nan 8.240 nan 0.000 0.446 244 A N 1.639 124.281 122.820 -0.297 0.000 1.972 244 A HA -0.082 4.242 4.320 0.007 0.000 0.219 244 A C 2.072 179.351 177.584 -0.510 0.000 1.169 244 A CA 1.457 53.189 52.037 -0.509 0.000 0.635 244 A CB -0.521 17.885 19.000 -0.990 0.000 0.810 244 A HN 0.406 nan 8.150 nan 0.000 0.446 245 N N -1.123 117.352 118.700 -0.376 0.000 2.314 245 N HA 0.214 4.958 4.740 0.007 0.000 0.200 245 N C 0.881 176.327 175.510 -0.106 0.000 1.135 245 N CA 1.009 53.939 53.050 -0.199 0.000 0.835 245 N CB 0.193 38.620 38.487 -0.099 0.000 0.989 245 N HN 0.566 nan 8.380 nan 0.000 0.478 246 G N -0.138 108.594 108.800 -0.112 0.000 2.176 246 G HA2 -0.229 3.736 3.960 0.007 0.000 0.232 246 G HA3 -0.229 3.736 3.960 0.007 0.000 0.232 246 G C -0.004 174.870 174.900 -0.043 0.000 0.986 246 G CA -0.154 44.906 45.100 -0.067 0.000 0.643 246 G HN 0.277 nan 8.290 nan 0.000 0.522 247 I N 1.341 121.884 120.570 -0.044 0.000 2.441 247 I HA 0.402 4.576 4.170 0.007 0.000 0.287 247 I C 0.603 176.702 176.117 -0.031 0.000 1.049 247 I CA -0.528 60.759 61.300 -0.022 0.000 1.381 247 I CB 1.343 39.336 38.000 -0.011 0.000 1.409 247 I HN 0.272 nan 8.210 nan 0.000 0.523 248 E N 7.307 127.494 120.200 -0.022 0.000 2.194 248 E HA 0.400 4.754 4.350 0.007 0.000 0.284 248 E C -1.103 175.483 176.600 -0.023 0.000 1.035 248 E CA -0.274 56.109 56.400 -0.029 0.000 0.836 248 E CB 0.800 30.483 29.700 -0.029 0.000 1.070 248 E HN 0.443 nan 8.360 nan 0.000 0.401 249 I N 5.637 126.189 120.570 -0.029 0.000 2.330 249 I HA 0.229 4.403 4.170 0.007 0.000 0.289 249 I C -0.222 175.877 176.117 -0.029 0.000 1.001 249 I CA -0.368 60.921 61.300 -0.018 0.000 1.193 249 I CB 1.015 39.005 38.000 -0.016 0.000 1.345 249 I HN 0.534 nan 8.210 nan 0.000 0.461 250 M N 6.704 126.285 119.600 -0.033 0.000 2.055 250 M HA 0.277 4.761 4.480 0.007 0.000 0.346 250 M C -0.012 176.264 176.300 -0.040 0.000 1.074 250 M CA -0.539 54.710 55.300 -0.084 0.000 1.009 250 M CB 0.964 33.448 32.600 -0.194 0.000 1.423 250 M HN 0.548 nan 8.290 nan 0.000 0.410 251 T N -1.029 113.511 114.554 -0.023 0.000 2.918 251 T HA 0.380 4.734 4.350 0.007 0.000 0.283 251 T C 0.690 175.358 174.700 -0.054 0.000 1.001 251 T CA -0.798 61.310 62.100 0.014 0.000 1.041 251 T CB 0.809 69.707 68.868 0.050 0.000 1.028 251 T HN 0.725 nan 8.240 nan 0.000 0.511 252 N N 1.010 119.662 118.700 -0.080 0.000 2.740 252 N HA -0.136 4.608 4.740 0.007 0.000 0.248 252 N C -0.882 174.570 175.510 -0.096 0.000 1.062 252 N CA 0.852 53.842 53.050 -0.101 0.000 0.704 252 N CB -0.752 37.691 38.487 -0.074 0.000 0.968 252 N HN 0.750 nan 8.380 nan 0.000 0.547 253 E N 0.361 120.509 120.200 -0.087 0.000 2.308 253 E HA 0.442 4.796 4.350 0.007 0.000 0.275 253 E C -0.793 175.871 176.600 0.107 0.000 0.890 253 E CA -0.598 55.770 56.400 -0.053 0.000 0.754 253 E CB 2.181 31.707 29.700 -0.290 0.000 1.207 253 E HN 0.205 nan 8.360 nan 0.000 0.426 254 N N 1.923 120.768 118.700 0.241 0.000 2.260 254 N HA 0.435 5.179 4.740 0.007 0.000 0.293 254 N C -2.996 172.650 175.510 0.227 0.000 1.058 254 N CA -1.901 51.276 53.050 0.210 0.000 0.824 254 N CB 2.213 40.739 38.487 0.065 0.000 1.551 254 N HN -0.002 nan 8.380 nan 0.000 0.475 255 P HA 0.194 nan 4.420 nan 0.000 0.271 255 P C -0.542 176.671 177.300 -0.145 0.000 1.220 255 P CA -0.036 62.881 63.100 -0.306 0.000 0.768 255 P CB 1.085 32.591 31.700 -0.323 0.000 0.848 256 A N 3.898 126.630 122.820 -0.147 0.000 2.063 256 A HA 0.129 4.453 4.320 0.007 0.000 0.211 256 A C 0.711 178.246 177.584 -0.081 0.000 1.177 256 A CA 1.155 53.147 52.037 -0.074 0.000 0.759 256 A CB -0.102 18.876 19.000 -0.037 0.000 0.857 256 A HN 0.495 nan 8.150 nan 0.000 0.468 257 K N -0.843 119.482 120.400 -0.125 0.000 2.578 257 K HA 0.517 4.841 4.320 0.007 0.000 0.269 257 K C -2.259 174.272 176.600 -0.116 0.000 0.941 257 K CA -0.448 55.789 56.287 -0.084 0.000 0.847 257 K CB 2.092 34.565 32.500 -0.045 0.000 1.397 257 K HN -0.058 nan 8.250 nan 0.000 0.422 258 V N 2.748 122.632 119.914 -0.049 0.000 2.487 258 V HA 0.466 4.590 4.120 0.007 0.000 0.298 258 V C -0.529 175.610 176.094 0.076 0.000 1.028 258 V CA -0.640 61.644 62.300 -0.027 0.000 0.860 258 V CB 1.571 33.390 31.823 -0.006 0.000 0.991 258 V HN 0.886 nan 8.190 nan 0.000 0.427 259 S N 4.711 120.438 115.700 0.045 0.000 2.607 259 S HA 0.734 5.208 4.470 0.007 0.000 0.303 259 S C -0.721 173.792 174.600 -0.144 0.000 1.086 259 S CA -0.816 57.387 58.200 0.006 0.000 0.995 259 S CB 2.015 65.232 63.200 0.028 0.000 1.084 259 S HN 0.599 nan 8.310 nan 0.000 0.507 260 L N 2.549 123.538 121.223 -0.390 0.000 2.260 260 L HA 0.367 4.711 4.340 0.007 0.000 0.289 260 L C -0.475 176.278 176.870 -0.196 0.000 1.057 260 L CA -0.556 54.037 54.840 -0.412 0.000 0.811 260 L CB 0.459 42.129 42.059 -0.647 0.000 1.184 260 L HN 0.716 nan 8.230 nan 0.000 0.429 261 N N 1.658 120.284 118.700 -0.123 0.000 2.467 261 N HA 0.012 4.756 4.740 0.007 0.000 0.262 261 N C 1.110 176.572 175.510 -0.080 0.000 1.234 261 N CA 0.165 53.164 53.050 -0.086 0.000 0.952 261 N CB 1.364 39.816 38.487 -0.059 0.000 1.158 261 N HN 0.604 nan 8.380 nan 0.000 0.463 262 T N -1.084 113.432 114.554 -0.064 0.000 2.833 262 T HA -0.176 4.178 4.350 0.007 0.000 0.269 262 T C 0.783 175.459 174.700 -0.041 0.000 1.054 262 T CA 1.534 63.604 62.100 -0.049 0.000 1.135 262 T CB -0.269 68.575 68.868 -0.039 0.000 0.869 262 T HN 0.618 nan 8.240 nan 0.000 0.466 263 D N -0.098 120.279 120.400 -0.039 0.000 2.352 263 D HA 0.257 4.901 4.640 0.007 0.000 0.232 263 D C 1.600 177.880 176.300 -0.034 0.000 1.055 263 D CA 0.772 54.753 54.000 -0.031 0.000 0.891 263 D CB -0.808 39.976 40.800 -0.028 0.000 0.897 263 D HN 0.642 nan 8.370 nan 0.000 0.529 264 G N -0.239 108.534 108.800 -0.045 0.000 2.213 264 G HA2 -0.281 3.683 3.960 0.007 0.000 0.236 264 G HA3 -0.281 3.683 3.960 0.007 0.000 0.236 264 G C 0.491 175.359 174.900 -0.052 0.000 0.991 264 G CA 0.300 45.373 45.100 -0.045 0.000 0.629 264 G HN 0.833 nan 8.290 nan 0.000 0.517 265 S N -0.437 115.234 115.700 -0.050 0.000 2.624 265 S HA 0.749 5.223 4.470 0.007 0.000 0.263 265 S C -0.104 174.465 174.600 -0.052 0.000 1.287 265 S CA 0.133 58.304 58.200 -0.048 0.000 0.990 265 S CB 1.924 65.103 63.200 -0.036 0.000 0.950 265 S HN 0.309 nan 8.310 nan 0.000 0.561 266 K N 0.348 120.724 120.400 -0.040 0.000 2.259 266 K HA 0.445 4.769 4.320 0.007 0.000 0.252 266 K C -1.316 175.289 176.600 0.010 0.000 0.936 266 K CA -0.492 55.773 56.287 -0.036 0.000 0.810 266 K CB 1.290 33.763 32.500 -0.045 0.000 1.143 266 K HN 0.819 nan 8.250 nan 0.000 0.427 267 H N 1.432 120.453 119.070 -0.081 0.000 2.595 267 H HA 0.494 5.054 4.556 0.007 0.000 0.313 267 H C -1.170 174.105 175.328 -0.089 0.000 1.023 267 H CA -0.683 55.325 56.048 -0.066 0.000 1.218 267 H CB 0.587 30.316 29.762 -0.056 0.000 1.403 267 H HN 0.224 nan 8.280 nan 0.000 0.477 268 V N 5.617 125.256 119.914 -0.458 0.000 2.407 268 V HA 0.297 4.421 4.120 0.007 0.000 0.278 268 V C 0.177 175.910 176.094 -0.602 0.000 1.037 268 V CA -0.484 61.517 62.300 -0.499 0.000 0.900 268 V CB 1.468 32.971 31.823 -0.533 0.000 0.983 268 V HN 0.892 nan 8.190 nan 0.000 0.459 269 T N 5.759 120.024 114.554 -0.483 0.000 2.786 269 T HA 0.607 4.961 4.350 0.007 0.000 0.283 269 T C -0.498 174.010 174.700 -0.320 0.000 0.992 269 T CA -0.102 61.834 62.100 -0.274 0.000 0.954 269 T CB 0.542 69.346 68.868 -0.108 0.000 0.934 269 T HN 0.276 nan 8.240 nan 0.000 0.440 270 F N 1.264 121.172 119.950 -0.069 0.000 2.377 270 F HA 0.303 4.835 4.527 0.010 0.000 0.328 270 F C 1.913 177.692 175.800 -0.035 0.000 1.094 270 F CA -0.778 57.192 58.000 -0.049 0.000 1.093 270 F CB 0.775 39.745 39.000 -0.049 0.000 1.214 270 F HN 0.642 nan 8.300 nan 0.000 0.518 271 E N 0.114 120.408 120.200 0.156 0.000 2.273 271 E HA -0.199 4.155 4.350 0.007 0.000 0.198 271 E C 1.889 178.532 176.600 0.072 0.000 1.002 271 E CA 1.531 57.978 56.400 0.078 0.000 0.828 271 E CB -0.132 29.600 29.700 0.054 0.000 0.747 271 E HN 0.602 nan 8.360 nan 0.000 0.491 272 S N -0.948 114.810 115.700 0.096 0.000 2.561 272 S HA 0.116 4.590 4.470 0.007 0.000 0.225 272 S C 1.655 176.288 174.600 0.055 0.000 0.977 272 S CA 0.463 58.695 58.200 0.052 0.000 0.926 272 S CB 0.385 63.595 63.200 0.017 0.000 0.769 272 S HN 0.399 nan 8.310 nan 0.000 0.533 273 G N 0.825 109.675 108.800 0.084 0.000 2.195 273 G HA2 -0.300 3.664 3.960 0.007 0.000 0.246 273 G HA3 -0.300 3.664 3.960 0.007 0.000 0.246 273 G C 0.059 175.016 174.900 0.095 0.000 0.984 273 G CA 0.263 45.407 45.100 0.073 0.000 0.633 273 G HN 0.711 nan 8.290 nan 0.000 0.525 274 K N 1.589 122.063 120.400 0.124 0.000 2.355 274 K HA 0.519 4.843 4.320 0.007 0.000 0.270 274 K C 0.787 177.545 176.600 0.263 0.000 1.003 274 K CA 0.726 57.088 56.287 0.125 0.000 0.957 274 K CB 0.351 32.845 32.500 -0.010 0.000 0.939 274 K HN 0.419 nan 8.250 nan 0.000 0.482 275 T N 0.733 115.391 114.554 0.174 0.000 2.916 275 T HA 0.658 5.012 4.350 0.007 0.000 0.292 275 T C -1.221 173.546 174.700 0.113 0.000 1.055 275 T CA -1.052 61.103 62.100 0.091 0.000 1.009 275 T CB 1.399 70.253 68.868 -0.024 0.000 1.118 275 T HN 0.386 nan 8.240 nan 0.000 0.497 276 L N 0.870 122.104 121.223 0.019 0.000 2.482 276 L HA 0.566 4.910 4.340 0.007 0.000 0.263 276 L C -1.801 175.056 176.870 -0.021 0.000 0.957 276 L CA -0.387 54.493 54.840 0.068 0.000 0.836 276 L CB 2.329 44.520 42.059 0.220 0.000 1.324 276 L HN 0.785 nan 8.230 nan 0.000 0.406 277 D N 3.750 124.174 120.400 0.040 0.000 2.193 277 D HA 0.670 5.314 4.640 0.007 0.000 0.244 277 D C -0.677 175.625 176.300 0.003 0.000 1.064 277 D CA 0.169 54.194 54.000 0.042 0.000 0.845 277 D CB 2.224 43.070 40.800 0.077 0.000 1.148 277 D HN 0.450 nan 8.370 nan 0.000 0.464 278 V N -0.813 119.088 119.914 -0.023 0.000 3.206 278 V HA 0.381 4.505 4.120 0.007 0.000 0.305 278 V C 0.169 176.220 176.094 -0.072 0.000 1.257 278 V CA -0.789 61.480 62.300 -0.053 0.000 1.057 278 V CB 2.419 34.204 31.823 -0.065 0.000 1.075 278 V HN 0.303 nan 8.190 nan 0.000 0.443 279 D N 0.184 120.521 120.400 -0.106 0.000 2.216 279 D HA 0.164 4.808 4.640 0.007 0.000 0.208 279 D C 0.314 176.533 176.300 -0.134 0.000 0.960 279 D CA 1.397 55.328 54.000 -0.115 0.000 0.861 279 D CB 1.126 41.845 40.800 -0.136 0.000 0.985 279 D HN 0.362 nan 8.370 nan 0.000 0.493 280 V N 1.511 121.314 119.914 -0.185 0.000 2.638 280 V HA 0.249 4.373 4.120 0.007 0.000 0.306 280 V C -0.325 175.664 176.094 -0.174 0.000 1.052 280 V CA -0.770 61.411 62.300 -0.198 0.000 0.885 280 V CB 2.883 34.515 31.823 -0.318 0.000 0.999 280 V HN -0.236 nan 8.190 nan 0.000 0.424 281 V N 5.756 125.597 119.914 -0.123 0.000 2.328 281 V HA 0.462 4.586 4.120 0.007 0.000 0.278 281 V C -0.041 175.991 176.094 -0.103 0.000 1.021 281 V CA -0.288 61.950 62.300 -0.102 0.000 0.838 281 V CB 1.441 33.214 31.823 -0.084 0.000 0.999 281 V HN 0.890 nan 8.190 nan 0.000 0.447 282 M N 6.343 125.881 119.600 -0.103 0.000 2.066 282 M HA 0.500 4.984 4.480 0.007 0.000 0.340 282 M C -0.771 175.470 176.300 -0.099 0.000 1.053 282 M CA -0.498 54.731 55.300 -0.118 0.000 0.983 282 M CB 1.004 33.533 32.600 -0.118 0.000 1.520 282 M HN 0.460 nan 8.290 nan 0.000 0.428 283 M N 4.136 123.673 119.600 -0.105 0.000 2.146 283 M HA 0.300 4.784 4.480 0.007 0.000 0.352 283 M C -0.110 176.128 176.300 -0.103 0.000 1.343 283 M CA 0.148 55.400 55.300 -0.081 0.000 1.115 283 M CB 0.616 33.172 32.600 -0.074 0.000 1.657 283 M HN 0.799 nan 8.290 nan 0.000 0.471 284 A N 4.946 127.721 122.820 -0.075 0.000 3.308 284 A HA 0.412 4.736 4.320 0.007 0.000 0.275 284 A C 0.714 178.269 177.584 -0.047 0.000 0.950 284 A CA -0.447 51.532 52.037 -0.096 0.000 0.987 284 A CB -0.467 18.460 19.000 -0.122 0.000 1.146 284 A HN 0.920 nan 8.150 nan 0.000 0.488 285 I N -3.764 116.798 120.570 -0.013 0.000 3.728 285 I HA 0.610 4.784 4.170 0.007 0.000 0.307 285 I C 0.745 176.889 176.117 0.045 0.000 1.276 285 I CA 0.373 61.696 61.300 0.037 0.000 1.285 285 I CB 0.510 38.541 38.000 0.051 0.000 1.038 285 I HN 0.392 nan 8.210 nan 0.000 0.445 286 G N 0.743 109.556 108.800 0.022 0.000 2.320 286 G HA2 0.472 4.436 3.960 0.007 0.000 0.297 286 G HA3 0.472 4.436 3.960 0.007 0.000 0.297 286 G C -1.660 173.264 174.900 0.040 0.000 1.344 286 G CA -1.117 44.012 45.100 0.048 0.000 0.851 286 G HN 0.126 nan 8.290 nan 0.000 0.567 287 R N -0.512 120.034 120.500 0.077 0.000 2.621 287 R HA 0.656 5.000 4.340 0.007 0.000 0.284 287 R C -0.312 176.062 176.300 0.124 0.000 0.998 287 R CA -0.830 55.327 56.100 0.095 0.000 0.895 287 R CB 2.318 32.684 30.300 0.109 0.000 1.195 287 R HN 0.782 nan 8.270 nan 0.000 0.450 288 I N -0.997 119.664 120.570 0.152 0.000 2.740 288 I HA 0.682 4.856 4.170 0.007 0.000 0.303 288 I C -2.650 173.566 176.117 0.165 0.000 1.044 288 I CA -3.204 58.183 61.300 0.143 0.000 1.064 288 I CB 2.354 40.435 38.000 0.135 0.000 1.249 288 I HN 0.276 nan 8.210 nan 0.000 0.433 289 P HA 0.160 nan 4.420 nan 0.000 0.269 289 P C -0.975 176.397 177.300 0.120 0.000 1.209 289 P CA -0.206 62.966 63.100 0.121 0.000 0.776 289 P CB 0.448 32.201 31.700 0.088 0.000 0.876 290 R N 1.652 122.223 120.500 0.118 0.000 3.570 290 R HA 0.172 4.516 4.340 0.007 0.000 0.233 290 R C 0.674 177.003 176.300 0.048 0.000 1.492 290 R CA 0.085 56.236 56.100 0.086 0.000 1.504 290 R CB -0.597 29.764 30.300 0.101 0.000 1.314 290 R HN 0.527 nan 8.270 nan 0.000 0.687 291 T N -2.426 112.151 114.554 0.038 0.000 3.040 291 T HA 0.053 4.407 4.350 0.007 0.000 0.250 291 T C 1.273 175.978 174.700 0.007 0.000 1.058 291 T CA -0.003 62.113 62.100 0.026 0.000 0.988 291 T CB 0.070 68.955 68.868 0.029 0.000 0.993 291 T HN 0.341 nan 8.240 nan 0.000 0.519 292 N N 1.670 120.366 118.700 -0.007 0.000 2.244 292 N HA -0.091 4.653 4.740 0.007 0.000 0.183 292 N C 0.493 175.976 175.510 -0.044 0.000 1.016 292 N CA 1.370 54.403 53.050 -0.029 0.000 0.866 292 N CB 0.060 38.520 38.487 -0.043 0.000 0.980 292 N HN 0.501 nan 8.380 nan 0.000 0.430 293 D N 0.288 120.667 120.400 -0.035 0.000 2.349 293 D HA 0.057 4.701 4.640 0.007 0.000 0.214 293 D C 1.630 177.928 176.300 -0.003 0.000 1.063 293 D CA -0.021 53.954 54.000 -0.042 0.000 0.847 293 D CB 0.315 41.099 40.800 -0.026 0.000 0.933 293 D HN 0.278 nan 8.370 nan 0.000 0.513 294 L N 0.300 121.525 121.223 0.005 0.000 2.395 294 L HA -0.061 4.283 4.340 0.007 0.000 0.218 294 L C 0.229 177.095 176.870 -0.005 0.000 1.130 294 L CA 0.385 55.231 54.840 0.009 0.000 0.826 294 L CB -0.152 41.915 42.059 0.014 0.000 0.941 294 L HN -0.128 nan 8.230 nan 0.000 0.451 295 Q N -0.467 119.323 119.800 -0.016 0.000 2.470 295 Q HA -0.205 4.139 4.340 0.007 0.000 0.294 295 Q C 0.851 176.841 176.000 -0.016 0.000 1.356 295 Q CA 0.632 56.423 55.803 -0.021 0.000 0.805 295 Q CB -2.245 26.478 28.738 -0.025 0.000 1.157 295 Q HN 0.497 nan 8.270 nan 0.000 0.431 296 L N -1.866 119.350 121.223 -0.012 0.000 2.456 296 L HA -0.056 4.288 4.340 0.007 0.000 0.224 296 L C 2.132 178.994 176.870 -0.013 0.000 1.148 296 L CA 1.180 56.013 54.840 -0.011 0.000 0.825 296 L CB -0.246 41.810 42.059 -0.005 0.000 0.937 296 L HN 0.456 nan 8.230 nan 0.000 0.450 297 G N -0.024 108.767 108.800 -0.015 0.000 2.421 297 G HA2 -0.217 3.747 3.960 0.007 0.000 0.217 297 G HA3 -0.217 3.747 3.960 0.007 0.000 0.217 297 G C 1.299 176.189 174.900 -0.017 0.000 1.143 297 G CA 0.243 45.334 45.100 -0.015 0.000 0.784 297 G HN 0.317 nan 8.290 nan 0.000 0.541 298 N N 0.358 119.047 118.700 -0.019 0.000 2.184 298 N HA -0.153 4.591 4.740 0.007 0.000 0.190 298 N C 2.098 177.596 175.510 -0.021 0.000 1.011 298 N CA 1.871 54.909 53.050 -0.020 0.000 0.867 298 N CB -0.166 38.308 38.487 -0.021 0.000 0.993 298 N HN 0.466 nan 8.380 nan 0.000 0.433 299 V N -5.573 114.328 119.914 -0.021 0.000 3.432 299 V HA 0.539 4.663 4.120 0.007 0.000 0.298 299 V C 1.049 177.129 176.094 -0.024 0.000 1.464 299 V CA 0.260 62.545 62.300 -0.025 0.000 1.046 299 V CB 0.068 31.873 31.823 -0.030 0.000 0.887 299 V HN 0.176 nan 8.190 nan 0.000 0.441 300 G N 1.329 110.117 108.800 -0.019 0.000 2.249 300 G HA2 -0.216 3.748 3.960 0.007 0.000 0.273 300 G HA3 -0.216 3.748 3.960 0.007 0.000 0.273 300 G C 0.114 175.003 174.900 -0.017 0.000 1.036 300 G CA 0.351 45.441 45.100 -0.017 0.000 0.824 300 G HN 0.929 nan 8.290 nan 0.000 0.504 301 V N 0.207 120.110 119.914 -0.018 0.000 2.540 301 V HA 0.160 4.284 4.120 0.007 0.000 0.297 301 V C 1.146 177.236 176.094 -0.008 0.000 1.024 301 V CA 0.541 62.831 62.300 -0.017 0.000 1.105 301 V CB 1.121 32.935 31.823 -0.016 0.000 0.938 301 V HN 0.477 nan 8.190 nan 0.000 0.482 302 K N 4.562 124.959 120.400 -0.005 0.000 2.144 302 K HA 0.595 4.919 4.320 0.007 0.000 0.270 302 K C -0.801 175.804 176.600 0.007 0.000 1.005 302 K CA -0.524 55.764 56.287 0.001 0.000 0.932 302 K CB 0.756 33.256 32.500 0.001 0.000 1.021 302 K HN 0.546 nan 8.250 nan 0.000 0.462 303 L N 2.390 123.619 121.223 0.009 0.000 2.342 303 L HA 0.373 4.717 4.340 0.007 0.000 0.271 303 L C 0.440 177.319 176.870 0.014 0.000 1.008 303 L CA -1.072 53.777 54.840 0.014 0.000 0.818 303 L CB 1.882 43.950 42.059 0.015 0.000 1.296 303 L HN 0.817 nan 8.230 nan 0.000 0.427 304 T N -2.114 112.450 114.554 0.017 0.000 2.828 304 T HA 0.206 4.560 4.350 0.007 0.000 0.290 304 T C -1.659 173.050 174.700 0.016 0.000 1.019 304 T CA -1.473 60.636 62.100 0.015 0.000 1.031 304 T CB 0.722 69.599 68.868 0.014 0.000 1.001 304 T HN 0.456 nan 8.240 nan 0.000 0.531 305 P HA -0.041 nan 4.420 nan 0.000 0.224 305 P C 0.803 178.115 177.300 0.020 0.000 1.142 305 P CA 0.931 64.040 63.100 0.015 0.000 0.778 305 P CB 0.120 31.827 31.700 0.013 0.000 0.764 306 K N -1.459 118.955 120.400 0.023 0.000 2.354 306 K HA 0.276 4.601 4.320 0.007 0.000 0.194 306 K C 1.350 177.971 176.600 0.036 0.000 1.038 306 K CA 0.849 57.154 56.287 0.030 0.000 1.052 306 K CB 0.021 32.538 32.500 0.029 0.000 0.861 306 K HN 0.131 nan 8.250 nan 0.000 0.535 307 G N -0.716 108.104 108.800 0.033 0.000 2.238 307 G HA2 -0.192 3.772 3.960 0.007 0.000 0.217 307 G HA3 -0.192 3.772 3.960 0.007 0.000 0.217 307 G C 0.357 175.282 174.900 0.041 0.000 0.996 307 G CA -0.288 44.835 45.100 0.037 0.000 0.632 307 G HN 0.518 nan 8.290 nan 0.000 0.503 308 G N 0.141 108.965 108.800 0.040 0.000 2.432 308 G HA2 0.571 4.535 3.960 0.007 0.000 0.257 308 G HA3 0.571 4.535 3.960 0.007 0.000 0.257 308 G C 0.506 175.426 174.900 0.034 0.000 1.238 308 G CA 0.280 45.406 45.100 0.042 0.000 0.838 308 G HN 1.021 nan 8.290 nan 0.000 0.547 309 V N 2.298 122.235 119.914 0.038 0.000 2.539 309 V HA -0.052 4.072 4.120 0.007 0.000 0.300 309 V C 0.961 177.074 176.094 0.031 0.000 1.019 309 V CA 0.398 62.718 62.300 0.033 0.000 1.160 309 V CB 0.478 32.325 31.823 0.039 0.000 0.901 309 V HN 0.817 nan 8.190 nan 0.000 0.481 310 Q N 4.171 123.985 119.800 0.024 0.000 2.313 310 Q HA 0.476 4.820 4.340 0.007 0.000 0.266 310 Q C -0.596 175.422 176.000 0.030 0.000 0.989 310 Q CA -0.344 55.472 55.803 0.022 0.000 0.890 310 Q CB 1.334 30.082 28.738 0.016 0.000 1.200 310 Q HN 0.803 nan 8.270 nan 0.000 0.396 311 V N 0.637 120.571 119.914 0.034 0.000 3.040 311 V HA 0.511 4.635 4.120 0.007 0.000 0.312 311 V C -0.622 175.506 176.094 0.056 0.000 1.115 311 V CA -1.113 61.221 62.300 0.056 0.000 0.998 311 V CB 1.795 33.662 31.823 0.074 0.000 1.042 311 V HN 0.928 nan 8.190 nan 0.000 0.433 312 D N 0.632 121.085 120.400 0.089 0.000 2.425 312 D HA 0.220 4.864 4.640 0.007 0.000 0.274 312 D C 0.795 177.147 176.300 0.086 0.000 1.242 312 D CA -0.116 53.943 54.000 0.099 0.000 1.060 312 D CB 0.377 41.271 40.800 0.157 0.000 1.112 312 D HN 0.673 nan 8.370 nan 0.000 0.561 313 E N -1.380 118.857 120.200 0.060 0.000 2.268 313 E HA -0.068 4.286 4.350 0.007 0.000 0.195 313 E C 0.816 177.255 176.600 -0.268 0.000 0.995 313 E CA 0.667 56.993 56.400 -0.123 0.000 0.836 313 E CB -0.308 29.237 29.700 -0.259 0.000 0.763 313 E HN 0.404 nan 8.360 nan 0.000 0.491 314 F N 0.059 120.046 119.950 0.063 0.000 2.639 314 F HA 0.184 4.715 4.527 0.007 0.000 0.300 314 F C 0.585 176.429 175.800 0.074 0.000 1.109 314 F CA -0.178 57.853 58.000 0.051 0.000 1.335 314 F CB 0.439 39.459 39.000 0.033 0.000 1.014 314 F HN -0.238 nan 8.300 nan 0.000 0.537 315 S N -0.167 115.651 115.700 0.196 0.000 3.482 315 S HA -0.216 4.258 4.470 0.007 0.000 0.294 315 S C 0.304 175.079 174.600 0.291 0.000 1.244 315 S CA 0.246 58.563 58.200 0.194 0.000 0.911 315 S CB -1.481 61.811 63.200 0.153 0.000 1.070 315 S HN 0.479 nan 8.310 nan 0.000 0.614 316 R N 2.000 122.666 120.500 0.277 0.000 2.312 316 R HA 0.484 4.828 4.340 0.007 0.000 0.311 316 R C 0.926 177.280 176.300 0.090 0.000 1.004 316 R CA -0.003 56.232 56.100 0.224 0.000 0.902 316 R CB 0.877 31.308 30.300 0.218 0.000 1.073 316 R HN 0.456 nan 8.270 nan 0.000 0.457 317 T N -1.532 113.025 114.554 0.004 0.000 2.754 317 T HA 0.002 4.356 4.350 0.007 0.000 0.286 317 T C 1.173 175.859 174.700 -0.024 0.000 0.997 317 T CA -0.523 61.570 62.100 -0.012 0.000 0.982 317 T CB 0.537 69.379 68.868 -0.043 0.000 1.027 317 T HN 0.774 nan 8.240 nan 0.000 0.529 318 N N -0.706 117.983 118.700 -0.017 0.000 2.513 318 N HA -0.047 4.697 4.740 0.007 0.000 0.187 318 N C -0.095 175.392 175.510 -0.040 0.000 1.056 318 N CA 0.156 53.194 53.050 -0.019 0.000 0.907 318 N CB -0.227 38.252 38.487 -0.013 0.000 0.954 318 N HN 0.333 nan 8.380 nan 0.000 0.445 319 V N 1.540 121.415 119.914 -0.065 0.000 2.347 319 V HA 0.327 4.451 4.120 0.007 0.000 0.280 319 V C -2.150 173.861 176.094 -0.138 0.000 1.021 319 V CA -2.060 60.189 62.300 -0.085 0.000 0.847 319 V CB 1.190 32.965 31.823 -0.080 0.000 0.990 319 V HN 0.024 nan 8.190 nan 0.000 0.444 320 P HA 0.009 nan 4.420 nan 0.000 0.264 320 P C 0.813 177.997 177.300 -0.194 0.000 1.183 320 P CA 0.557 63.581 63.100 -0.126 0.000 0.763 320 P CB 0.110 31.767 31.700 -0.070 0.000 0.807 321 N N 0.958 119.503 118.700 -0.259 0.000 2.708 321 N HA -0.223 4.521 4.740 0.007 0.000 0.251 321 N C -1.026 174.157 175.510 -0.545 0.000 1.123 321 N CA 0.673 53.543 53.050 -0.300 0.000 0.739 321 N CB -1.879 36.536 38.487 -0.121 0.000 1.113 321 N HN 0.370 nan 8.380 nan 0.000 0.561 322 I N 1.044 121.190 120.570 -0.707 0.000 2.389 322 I HA 0.399 4.573 4.170 0.007 0.000 0.288 322 I C -0.538 175.190 176.117 -0.649 0.000 0.999 322 I CA -0.906 60.084 61.300 -0.517 0.000 1.129 322 I CB 0.832 38.704 38.000 -0.213 0.000 1.288 322 I HN -0.043 nan 8.210 nan 0.000 0.444 323 Y N 4.245 124.577 120.300 0.054 0.000 2.549 323 Y HA 0.824 5.378 4.550 0.007 0.000 0.339 323 Y C 0.171 176.102 175.900 0.051 0.000 1.053 323 Y CA -1.162 56.968 58.100 0.051 0.000 1.105 323 Y CB 1.848 40.336 38.460 0.046 0.000 1.258 323 Y HN 0.558 nan 8.280 nan 0.000 0.478 324 A N 2.592 125.538 122.820 0.209 0.000 2.427 324 A HA 0.833 5.157 4.320 0.007 0.000 0.298 324 A C -1.069 176.595 177.584 0.133 0.000 1.036 324 A CA -0.604 51.517 52.037 0.140 0.000 0.701 324 A CB 0.759 19.816 19.000 0.095 0.000 1.250 324 A HN 0.798 nan 8.150 nan 0.000 0.412 325 I N -0.636 120.005 120.570 0.117 0.000 3.239 325 I HA 0.969 5.143 4.170 0.007 0.000 0.314 325 I C 0.518 176.694 176.117 0.098 0.000 1.126 325 I CA -0.348 61.015 61.300 0.105 0.000 0.973 325 I CB 2.005 40.064 38.000 0.098 0.000 1.252 325 I HN 1.852 nan 8.210 nan 0.000 0.463 326 G N 2.428 111.287 108.800 0.100 0.000 2.584 326 G HA2 -0.232 3.732 3.960 0.007 0.000 0.229 326 G HA3 -0.232 3.732 3.960 0.007 0.000 0.229 326 G C -0.005 174.955 174.900 0.099 0.000 1.320 326 G CA 0.494 45.653 45.100 0.099 0.000 0.891 326 G HN 0.817 nan 8.290 nan 0.000 0.573 327 D N -0.244 120.220 120.400 0.107 0.000 2.221 327 D HA -0.066 4.578 4.640 0.007 0.000 0.204 327 D C 2.338 178.700 176.300 0.104 0.000 0.982 327 D CA 1.073 55.141 54.000 0.113 0.000 0.857 327 D CB -0.099 40.783 40.800 0.137 0.000 0.934 327 D HN 0.452 nan 8.370 nan 0.000 0.475 328 I N 1.053 121.683 120.570 0.099 0.000 2.423 328 I HA -0.255 3.919 4.170 0.007 0.000 0.254 328 I C 1.864 178.024 176.117 0.073 0.000 1.151 328 I CA 1.443 62.795 61.300 0.087 0.000 1.421 328 I CB -0.000 38.048 38.000 0.081 0.000 1.079 328 I HN 0.091 nan 8.210 nan 0.000 0.431 329 T N -3.571 111.025 114.554 0.069 0.000 3.081 329 T HA -0.029 4.325 4.350 0.007 0.000 0.255 329 T C 0.960 175.682 174.700 0.038 0.000 1.113 329 T CA 0.548 62.678 62.100 0.050 0.000 1.082 329 T CB -0.051 68.843 68.868 0.044 0.000 0.939 329 T HN 0.382 nan 8.240 nan 0.000 0.506 330 D N 0.334 120.766 120.400 0.053 0.000 2.907 330 D HA -0.137 4.507 4.640 0.007 0.000 0.226 330 D C 0.649 176.964 176.300 0.025 0.000 1.141 330 D CA 0.566 54.596 54.000 0.051 0.000 0.779 330 D CB -1.088 39.741 40.800 0.048 0.000 1.095 330 D HN 0.555 nan 8.370 nan 0.000 0.430 331 R N -0.703 119.803 120.500 0.010 0.000 1.728 331 R HA 0.529 4.873 4.340 0.007 0.000 0.126 331 R C 0.386 176.696 176.300 0.017 0.000 2.075 331 R CA -0.170 55.910 56.100 -0.033 0.000 1.805 331 R CB 0.044 30.262 30.300 -0.137 0.000 1.352 331 R HN 0.063 nan 8.270 nan 0.000 0.493 332 L N 2.708 123.959 121.223 0.047 0.000 2.278 332 L HA 0.318 4.662 4.340 0.007 0.000 0.287 332 L C -0.246 176.676 176.870 0.086 0.000 1.072 332 L CA 0.051 54.936 54.840 0.075 0.000 0.819 332 L CB 1.016 43.142 42.059 0.113 0.000 1.176 332 L HN 0.382 nan 8.230 nan 0.000 0.435 333 M N 6.429 126.082 119.600 0.087 0.000 3.213 333 M HA 0.354 4.838 4.480 0.007 0.000 0.275 333 M C -0.876 175.477 176.300 0.089 0.000 1.424 333 M CA 0.252 55.618 55.300 0.110 0.000 1.561 333 M CB -0.089 32.602 32.600 0.153 0.000 1.109 333 M HN 0.460 nan 8.290 nan 0.000 0.552 334 L N -0.021 121.246 121.223 0.073 0.000 2.422 334 L HA 0.389 4.733 4.340 0.007 0.000 0.264 334 L C 1.146 178.052 176.870 0.061 0.000 0.984 334 L CA -0.484 54.384 54.840 0.048 0.000 0.819 334 L CB 2.405 44.475 42.059 0.018 0.000 1.330 334 L HN 0.319 nan 8.230 nan 0.000 0.410 335 T N 1.465 116.055 114.554 0.060 0.000 2.622 335 T HA -0.081 4.273 4.350 0.007 0.000 0.266 335 T C -1.111 173.617 174.700 0.046 0.000 1.047 335 T CA 1.843 63.978 62.100 0.059 0.000 1.159 335 T CB -0.553 68.349 68.868 0.058 0.000 0.863 335 T HN 0.489 nan 8.240 nan 0.000 0.422 336 P HA 0.032 nan 4.420 nan 0.000 0.220 336 P C 1.520 178.830 177.300 0.017 0.000 1.148 336 P CA 0.493 63.607 63.100 0.024 0.000 0.803 336 P CB -0.206 31.503 31.700 0.016 0.000 0.782 337 V N 0.471 120.397 119.914 0.021 0.000 2.307 337 V HA -0.225 3.899 4.120 0.007 0.000 0.245 337 V C 2.569 178.687 176.094 0.039 0.000 1.045 337 V CA 2.160 64.470 62.300 0.016 0.000 1.024 337 V CB -1.691 30.159 31.823 0.045 0.000 0.651 337 V HN 0.104 nan 8.190 nan 0.000 0.449 338 A N 0.021 122.877 122.820 0.059 0.000 1.908 338 A HA -0.215 4.109 4.320 0.007 0.000 0.218 338 A C 2.190 179.808 177.584 0.057 0.000 1.181 338 A CA 2.104 54.182 52.037 0.069 0.000 0.627 338 A CB -0.598 18.448 19.000 0.075 0.000 0.818 338 A HN 0.508 nan 8.150 nan 0.000 0.445 339 I N -0.223 120.375 120.570 0.046 0.000 2.226 339 I HA -0.261 3.913 4.170 0.007 0.000 0.245 339 I C 2.552 178.693 176.117 0.039 0.000 1.100 339 I CA 1.494 62.820 61.300 0.045 0.000 1.374 339 I CB -0.447 37.575 38.000 0.036 0.000 1.057 339 I HN 0.507 nan 8.210 nan 0.000 0.413 340 N N 0.983 119.695 118.700 0.020 0.000 2.142 340 N HA -0.197 4.547 4.740 0.007 0.000 0.186 340 N C 1.721 177.234 175.510 0.003 0.000 1.023 340 N CA 1.383 54.434 53.050 0.002 0.000 0.852 340 N CB 0.087 38.553 38.487 -0.035 0.000 0.998 340 N HN 0.413 nan 8.380 nan 0.000 0.424 341 E N -0.135 120.071 120.200 0.011 0.000 2.038 341 E HA -0.156 4.198 4.350 0.007 0.000 0.195 341 E C 2.012 178.636 176.600 0.040 0.000 1.000 341 E CA 1.269 57.687 56.400 0.030 0.000 0.803 341 E CB -0.408 29.331 29.700 0.065 0.000 0.750 341 E HN 0.450 nan 8.360 nan 0.000 0.448 342 G N 1.223 110.056 108.800 0.054 0.000 2.446 342 G HA2 -0.294 3.670 3.960 0.007 0.000 0.217 342 G HA3 -0.294 3.670 3.960 0.007 0.000 0.217 342 G C 1.696 176.635 174.900 0.065 0.000 1.168 342 G CA 1.156 46.294 45.100 0.063 0.000 0.771 342 G HN 0.368 nan 8.290 nan 0.000 0.551 343 A N 1.437 124.301 122.820 0.074 0.000 1.849 343 A HA 0.111 4.436 4.320 0.007 0.000 0.217 343 A C 2.874 180.500 177.584 0.069 0.000 1.202 343 A CA 2.954 55.045 52.037 0.090 0.000 0.629 343 A CB -1.169 17.879 19.000 0.080 0.000 0.834 343 A HN 1.040 nan 8.150 nan 0.000 0.447 344 A N -0.995 121.849 122.820 0.041 0.000 2.024 344 A HA -0.035 4.289 4.320 0.007 0.000 0.220 344 A C 2.140 179.733 177.584 0.016 0.000 1.164 344 A CA 1.852 53.909 52.037 0.032 0.000 0.643 344 A CB -0.578 18.427 19.000 0.007 0.000 0.806 344 A HN 0.845 nan 8.150 nan 0.000 0.451 345 L N -0.379 120.834 121.223 -0.018 0.000 2.044 345 L HA -0.050 4.294 4.340 0.007 0.000 0.205 345 L C 2.327 179.072 176.870 -0.209 0.000 1.075 345 L CA 1.874 56.646 54.840 -0.114 0.000 0.747 345 L CB -0.649 41.327 42.059 -0.139 0.000 0.903 345 L HN 0.106 nan 8.230 nan 0.000 0.435 346 V N 0.298 120.147 119.914 -0.108 0.000 2.332 346 V HA -0.302 3.822 4.120 0.007 0.000 0.248 346 V C 2.171 178.185 176.094 -0.134 0.000 1.055 346 V CA 2.046 64.301 62.300 -0.074 0.000 1.038 346 V CB -0.897 30.999 31.823 0.122 0.000 0.651 346 V HN 0.467 nan 8.190 nan 0.000 0.450 347 D N -0.518 119.881 120.400 -0.003 0.000 2.309 347 D HA -0.113 4.531 4.640 0.007 0.000 0.212 347 D C 2.097 178.361 176.300 -0.061 0.000 0.968 347 D CA 1.510 55.529 54.000 0.031 0.000 0.882 347 D CB -0.049 40.816 40.800 0.109 0.000 0.918 347 D HN 0.429 nan 8.370 nan 0.000 0.503 348 T N -1.029 113.453 114.554 -0.120 0.000 3.034 348 T HA 0.088 4.442 4.350 0.007 0.000 0.248 348 T C 1.984 176.527 174.700 -0.261 0.000 1.040 348 T CA -0.012 62.017 62.100 -0.118 0.000 1.107 348 T CB 0.665 69.520 68.868 -0.020 0.000 0.932 348 T HN -0.062 nan 8.240 nan 0.000 0.474 349 V N 0.237 119.879 119.914 -0.455 0.000 2.492 349 V HA 0.176 4.300 4.120 0.007 0.000 0.241 349 V C 1.295 176.912 176.094 -0.795 0.000 1.041 349 V CA 1.154 63.007 62.300 -0.745 0.000 1.057 349 V CB -0.205 30.890 31.823 -1.213 0.000 0.711 349 V HN 0.384 nan 8.190 nan 0.000 0.468 350 F N 0.277 119.946 119.950 -0.468 0.000 2.678 350 F HA 0.519 5.050 4.527 0.007 0.000 0.305 350 F C 1.218 176.580 175.800 -0.729 0.000 1.090 350 F CA -0.148 57.508 58.000 -0.574 0.000 1.272 350 F CB -0.322 38.253 39.000 -0.709 0.000 1.060 350 F HN 0.146 nan 8.300 nan 0.000 0.576 351 G N -0.507 108.058 108.800 -0.391 0.000 2.601 351 G HA2 0.217 4.181 3.960 0.007 0.000 0.317 351 G HA3 0.217 4.181 3.960 0.007 0.000 0.317 351 G C 0.383 175.277 174.900 -0.009 0.000 1.246 351 G CA -0.345 44.686 45.100 -0.115 0.000 1.012 351 G HN -0.096 nan 8.290 nan 0.000 0.494 352 N N -0.645 118.098 118.700 0.072 0.000 2.176 352 N HA -0.005 4.739 4.740 0.007 0.000 0.187 352 N C 0.823 176.347 175.510 0.024 0.000 1.043 352 N CA 0.768 53.845 53.050 0.045 0.000 0.851 352 N CB -0.059 38.466 38.487 0.064 0.000 1.018 352 N HN 0.466 nan 8.380 nan 0.000 0.436 353 K N 2.510 122.937 120.400 0.045 0.000 2.267 353 K HA 0.222 4.546 4.320 0.007 0.000 0.282 353 K C -2.501 174.130 176.600 0.052 0.000 1.078 353 K CA -1.843 54.469 56.287 0.043 0.000 0.903 353 K CB 0.862 33.394 32.500 0.053 0.000 1.111 353 K HN -0.021 nan 8.250 nan 0.000 0.475 354 P HA -0.067 nan 4.420 nan 0.000 0.261 354 P C -0.947 176.485 177.300 0.221 0.000 1.173 354 P CA 0.439 63.603 63.100 0.107 0.000 0.760 354 P CB 0.533 32.239 31.700 0.011 0.000 0.783 355 R N 2.568 123.215 120.500 0.244 0.000 2.686 355 R HA 0.378 4.722 4.340 0.007 0.000 0.286 355 R C 0.124 176.462 176.300 0.063 0.000 0.969 355 R CA -0.907 55.284 56.100 0.153 0.000 0.898 355 R CB 2.511 32.855 30.300 0.074 0.000 1.183 355 R HN 0.505 nan 8.270 nan 0.000 0.456 356 K N 0.990 121.309 120.400 -0.135 0.000 2.259 356 K HA 0.370 4.694 4.320 0.007 0.000 0.252 356 K C -0.731 175.753 176.600 -0.194 0.000 0.936 356 K CA -0.712 55.369 56.287 -0.343 0.000 0.810 356 K CB 1.979 34.031 32.500 -0.746 0.000 1.143 356 K HN 0.258 nan 8.250 nan 0.000 0.427 357 T N 2.243 116.689 114.554 -0.180 0.000 2.888 357 T HA -0.053 4.301 4.350 0.007 0.000 0.301 357 T C -0.350 174.165 174.700 -0.309 0.000 1.001 357 T CA 0.309 62.263 62.100 -0.243 0.000 1.147 357 T CB 0.339 69.021 68.868 -0.310 0.000 0.931 357 T HN 0.544 nan 8.240 nan 0.000 0.541 358 D N 1.498 121.745 120.400 -0.255 0.000 2.336 358 D HA 0.018 4.662 4.640 0.007 0.000 0.249 358 D C 0.895 177.025 176.300 -0.282 0.000 1.213 358 D CA -0.223 53.664 54.000 -0.189 0.000 0.870 358 D CB 0.393 41.138 40.800 -0.093 0.000 1.076 358 D HN 0.559 nan 8.370 nan 0.000 0.483 359 H N 2.206 121.259 119.070 -0.029 0.000 2.539 359 H HA 0.082 4.642 4.556 0.006 0.000 0.267 359 H C 0.580 175.898 175.328 -0.016 0.000 0.982 359 H CA 0.308 56.343 56.048 -0.021 0.000 1.146 359 H CB 0.214 29.964 29.762 -0.021 0.000 1.382 359 H HN 0.408 nan 8.280 nan 0.000 0.577 360 T N -1.974 112.611 114.554 0.051 0.000 2.943 360 T HA 0.368 4.722 4.350 0.007 0.000 0.284 360 T C 0.581 175.289 174.700 0.013 0.000 1.015 360 T CA -0.875 61.249 62.100 0.040 0.000 1.042 360 T CB 2.101 70.994 68.868 0.042 0.000 1.055 360 T HN 0.272 nan 8.240 nan 0.000 0.500 361 R N -0.707 119.799 120.500 0.011 0.000 3.641 361 R HA -0.100 4.244 4.340 0.007 0.000 0.286 361 R C -0.478 175.815 176.300 -0.012 0.000 1.153 361 R CA 0.408 56.507 56.100 -0.002 0.000 0.775 361 R CB -2.549 27.753 30.300 0.004 0.000 1.215 361 R HN 0.552 nan 8.270 nan 0.000 0.474 362 V N 1.181 121.086 119.914 -0.014 0.000 2.455 362 V HA 0.428 4.552 4.120 0.007 0.000 0.273 362 V C 1.151 177.230 176.094 -0.025 0.000 1.045 362 V CA 0.118 62.405 62.300 -0.020 0.000 0.976 362 V CB 1.329 33.142 31.823 -0.016 0.000 0.993 362 V HN 0.383 nan 8.190 nan 0.000 0.475 363 A N 5.074 127.882 122.820 -0.020 0.000 2.371 363 A HA 0.736 5.060 4.320 0.007 0.000 0.257 363 A C 0.456 178.026 177.584 -0.023 0.000 1.089 363 A CA 0.285 52.309 52.037 -0.022 0.000 0.794 363 A CB 0.506 19.500 19.000 -0.010 0.000 1.029 363 A HN 1.202 nan 8.150 nan 0.000 0.488 364 S N -0.009 115.673 115.700 -0.029 0.000 2.656 364 S HA 0.884 5.358 4.470 0.007 0.000 0.273 364 S C -0.645 173.928 174.600 -0.046 0.000 1.168 364 S CA -0.121 58.057 58.200 -0.037 0.000 0.817 364 S CB 1.339 64.505 63.200 -0.058 0.000 1.146 364 S HN 2.343 nan 8.310 nan 0.000 0.475 365 A N 0.208 122.966 122.820 -0.103 0.000 2.556 365 A HA 0.832 5.156 4.320 0.007 0.000 0.294 365 A C -1.452 175.958 177.584 -0.290 0.000 1.091 365 A CA -0.785 51.096 52.037 -0.260 0.000 0.704 365 A CB 1.722 20.410 19.000 -0.521 0.000 1.300 365 A HN 1.298 nan 8.150 nan 0.000 0.406 366 V N 1.003 120.703 119.914 -0.356 0.000 2.487 366 V HA 0.365 4.489 4.120 0.007 0.000 0.298 366 V C -0.909 174.954 176.094 -0.386 0.000 1.028 366 V CA -0.106 62.047 62.300 -0.246 0.000 0.860 366 V CB 1.211 32.887 31.823 -0.245 0.000 0.991 366 V HN 0.759 nan 8.190 nan 0.000 0.427 367 F N 3.013 122.963 119.950 -0.001 0.000 2.913 367 F HA 0.198 4.730 4.527 0.008 0.000 0.306 367 F C 1.528 177.298 175.800 -0.050 0.000 1.205 367 F CA -0.246 57.738 58.000 -0.026 0.000 1.359 367 F CB -0.212 38.775 39.000 -0.022 0.000 1.260 367 F HN 0.562 nan 8.300 nan 0.000 0.545 368 S N -0.260 115.439 115.700 -0.001 0.000 2.641 368 S HA 0.593 5.067 4.470 0.007 0.000 0.261 368 S C -0.231 174.355 174.600 -0.024 0.000 1.257 368 S CA -0.626 57.557 58.200 -0.028 0.000 0.983 368 S CB 1.416 64.562 63.200 -0.090 0.000 0.990 368 S HN 0.235 nan 8.310 nan 0.000 0.572 369 I N 2.229 122.780 120.570 -0.030 0.000 2.466 369 I HA 0.351 4.525 4.170 0.007 0.000 0.279 369 I C -2.278 173.823 176.117 -0.026 0.000 1.033 369 I CA -2.058 59.225 61.300 -0.028 0.000 1.123 369 I CB 2.041 40.026 38.000 -0.024 0.000 1.237 369 I HN 0.546 nan 8.210 nan 0.000 0.460 370 P HA 0.412 nan 4.420 nan 0.000 0.279 370 P C -2.841 174.403 177.300 -0.093 0.000 1.252 370 P CA -1.770 61.294 63.100 -0.060 0.000 0.811 370 P CB 0.816 32.471 31.700 -0.075 0.000 1.035 371 P HA 0.421 nan 4.420 nan 0.000 0.281 371 P C -0.482 176.693 177.300 -0.208 0.000 1.264 371 P CA -0.393 62.613 63.100 -0.156 0.000 0.824 371 P CB 1.231 32.845 31.700 -0.142 0.000 1.092 372 I N 0.080 120.499 120.570 -0.252 0.000 2.530 372 I HA 0.581 4.755 4.170 0.007 0.000 0.297 372 I C 0.513 176.524 176.117 -0.177 0.000 1.011 372 I CA -0.585 60.593 61.300 -0.203 0.000 1.107 372 I CB 2.219 40.096 38.000 -0.206 0.000 1.285 372 I HN 0.390 nan 8.210 nan 0.000 0.436 373 G N 2.375 111.118 108.800 -0.095 0.000 2.643 373 G HA2 0.611 4.575 3.960 0.007 0.000 0.305 373 G HA3 0.611 4.575 3.960 0.007 0.000 0.305 373 G C -1.258 173.654 174.900 0.019 0.000 1.387 373 G CA -0.359 44.711 45.100 -0.051 0.000 0.982 373 G HN 0.478 nan 8.290 nan 0.000 0.501 374 T N -0.541 114.034 114.554 0.034 0.000 2.923 374 T HA 0.562 4.916 4.350 0.007 0.000 0.311 374 T C -1.522 173.153 174.700 -0.042 0.000 1.183 374 T CA -0.468 61.653 62.100 0.035 0.000 1.020 374 T CB 1.569 70.557 68.868 0.199 0.000 1.165 374 T HN 1.028 nan 8.240 nan 0.000 0.482 375 C N 3.359 122.583 119.300 -0.127 0.000 2.701 375 C HA 0.900 5.364 4.460 0.007 0.000 0.336 375 C C 0.694 175.602 174.990 -0.136 0.000 1.123 375 C CA 1.163 60.121 59.018 -0.100 0.000 1.326 375 C CB 0.037 27.732 27.740 -0.075 0.000 1.833 375 C HN 1.697 nan 8.230 nan 0.000 0.473 376 G N 4.395 113.161 108.800 -0.056 0.000 2.627 376 G HA2 -0.078 3.886 3.960 0.007 0.000 0.214 376 G HA3 -0.078 3.886 3.960 0.007 0.000 0.214 376 G C -0.903 174.030 174.900 0.055 0.000 1.331 376 G CA -0.378 44.709 45.100 -0.021 0.000 0.891 376 G HN 1.102 nan 8.290 nan 0.000 0.539 377 L N 1.026 122.294 121.223 0.076 0.000 2.416 377 L HA 0.460 4.804 4.340 0.007 0.000 0.272 377 L C 1.540 178.535 176.870 0.208 0.000 1.161 377 L CA -0.449 54.456 54.840 0.108 0.000 0.845 377 L CB 0.472 42.587 42.059 0.094 0.000 1.119 377 L HN 0.679 nan 8.230 nan 0.000 0.464 378 I N -0.619 119.990 120.570 0.065 0.000 2.764 378 I HA 0.138 4.312 4.170 0.007 0.000 0.294 378 I C 1.387 177.475 176.117 -0.049 0.000 1.045 378 I CA -0.618 60.628 61.300 -0.090 0.000 1.340 378 I CB 0.829 38.694 38.000 -0.224 0.000 1.436 378 I HN 0.825 nan 8.210 nan 0.000 0.567 379 E N 2.940 123.094 120.200 -0.076 0.000 2.110 379 E HA -0.255 4.099 4.350 0.007 0.000 0.193 379 E C 1.307 177.711 176.600 -0.326 0.000 0.988 379 E CA 1.557 57.873 56.400 -0.141 0.000 0.804 379 E CB -0.341 29.338 29.700 -0.035 0.000 0.745 379 E HN 0.850 nan 8.360 nan 0.000 0.458 380 E N 1.593 121.648 120.200 -0.242 0.000 2.150 380 E HA -0.121 4.233 4.350 0.007 0.000 0.193 380 E C 2.342 178.858 176.600 -0.140 0.000 0.985 380 E CA 1.143 57.401 56.400 -0.236 0.000 0.814 380 E CB -0.489 29.147 29.700 -0.108 0.000 0.752 380 E HN 0.275 nan 8.360 nan 0.000 0.466 381 V N 2.238 122.104 119.914 -0.079 0.000 2.323 381 V HA -0.183 3.941 4.120 0.007 0.000 0.244 381 V C 2.754 178.856 176.094 0.013 0.000 1.041 381 V CA 1.777 64.061 62.300 -0.027 0.000 1.025 381 V CB -0.916 30.903 31.823 -0.007 0.000 0.656 381 V HN 0.404 nan 8.190 nan 0.000 0.451 382 A N 0.286 123.128 122.820 0.036 0.000 1.917 382 A HA -0.227 4.097 4.320 0.007 0.000 0.219 382 A C 2.350 180.033 177.584 0.165 0.000 1.182 382 A CA 2.387 54.521 52.037 0.161 0.000 0.633 382 A CB -0.842 18.204 19.000 0.076 0.000 0.819 382 A HN 0.620 nan 8.150 nan 0.000 0.448 383 A N -0.972 121.823 122.820 -0.043 0.000 2.121 383 A HA -0.055 4.269 4.320 0.007 0.000 0.218 383 A C 2.010 179.614 177.584 0.034 0.000 1.154 383 A CA 1.559 53.572 52.037 -0.040 0.000 0.679 383 A CB -0.286 18.509 19.000 -0.341 0.000 0.795 383 A HN 0.576 nan 8.150 nan 0.000 0.458 384 K N -0.836 119.568 120.400 0.007 0.000 2.314 384 K HA 0.026 4.350 4.320 0.007 0.000 0.198 384 K C 1.431 178.012 176.600 -0.031 0.000 1.045 384 K CA 1.028 57.313 56.287 -0.002 0.000 0.988 384 K CB 0.127 32.618 32.500 -0.015 0.000 0.783 384 K HN 0.525 nan 8.250 nan 0.000 0.484 385 E N -0.730 119.437 120.200 -0.055 0.000 2.364 385 E HA 0.095 4.449 4.350 0.007 0.000 0.196 385 E C -0.539 175.806 176.600 -0.425 0.000 0.990 385 E CA 0.287 56.528 56.400 -0.265 0.000 0.886 385 E CB 0.428 29.895 29.700 -0.388 0.000 0.866 385 E HN -0.004 nan 8.360 nan 0.000 0.493 386 F N -0.289 119.678 119.950 0.028 0.000 2.540 386 F HA 0.238 4.769 4.527 0.006 0.000 0.317 386 F C 1.139 176.978 175.800 0.064 0.000 1.104 386 F CA -0.848 57.180 58.000 0.047 0.000 0.913 386 F CB 1.835 40.868 39.000 0.056 0.000 1.170 386 F HN -0.223 nan 8.300 nan 0.000 0.450 387 E N 1.346 121.695 120.200 0.249 0.000 2.047 387 E HA -0.054 4.300 4.350 0.007 0.000 0.191 387 E C -0.196 176.526 176.600 0.203 0.000 0.987 387 E CA 1.234 57.741 56.400 0.179 0.000 0.799 387 E CB 0.340 30.122 29.700 0.136 0.000 0.752 387 E HN 0.285 nan 8.360 nan 0.000 0.449 388 K N 0.621 121.162 120.400 0.234 0.000 2.413 388 K HA 0.389 4.713 4.320 0.007 0.000 0.257 388 K C -1.331 175.429 176.600 0.267 0.000 0.946 388 K CA -0.655 55.779 56.287 0.245 0.000 0.823 388 K CB 2.557 35.202 32.500 0.242 0.000 1.109 388 K HN -0.125 nan 8.250 nan 0.000 0.427 389 V N 1.627 121.707 119.914 0.278 0.000 2.540 389 V HA 0.545 4.669 4.120 0.007 0.000 0.302 389 V C -0.405 175.790 176.094 0.168 0.000 1.035 389 V CA -0.912 61.514 62.300 0.209 0.000 0.873 389 V CB 1.751 33.692 31.823 0.197 0.000 0.992 389 V HN 0.914 nan 8.190 nan 0.000 0.428 390 A N 4.511 127.343 122.820 0.019 0.000 2.312 390 A HA 0.893 5.217 4.320 0.007 0.000 0.328 390 A C -0.826 176.541 177.584 -0.362 0.000 1.158 390 A CA -0.551 51.256 52.037 -0.383 0.000 0.821 390 A CB 1.562 20.264 19.000 -0.496 0.000 1.170 390 A HN 0.684 nan 8.150 nan 0.000 0.490 391 V N 2.402 121.902 119.914 -0.690 0.000 2.444 391 V HA 0.339 4.463 4.120 0.007 0.000 0.294 391 V C -1.347 174.325 176.094 -0.703 0.000 1.022 391 V CA -0.308 61.641 62.300 -0.586 0.000 0.850 391 V CB 0.924 32.198 31.823 -0.914 0.000 0.992 391 V HN 0.779 nan 8.190 nan 0.000 0.426 392 Y N 4.963 125.082 120.300 -0.301 0.000 2.328 392 Y HA 0.722 5.276 4.550 0.007 0.000 0.337 392 Y C 0.194 176.022 175.900 -0.120 0.000 1.008 392 Y CA -0.537 57.439 58.100 -0.208 0.000 1.129 392 Y CB 1.768 40.141 38.460 -0.145 0.000 1.185 392 Y HN 0.596 nan 8.280 nan 0.000 0.476 393 M N 3.391 123.020 119.600 0.047 0.000 2.326 393 M HA 0.551 5.035 4.480 0.007 0.000 0.292 393 M C -1.564 174.823 176.300 0.144 0.000 1.081 393 M CA -0.318 55.038 55.300 0.094 0.000 0.919 393 M CB 1.726 34.380 32.600 0.091 0.000 1.634 393 M HN 0.565 nan 8.290 nan 0.000 0.451 394 S N 2.634 118.456 115.700 0.204 0.000 2.557 394 S HA 0.736 5.210 4.470 0.007 0.000 0.291 394 S C -1.543 173.278 174.600 0.368 0.000 1.116 394 S CA -0.432 57.942 58.200 0.289 0.000 0.992 394 S CB 1.790 65.182 63.200 0.321 0.000 1.028 394 S HN 0.749 nan 8.310 nan 0.000 0.484 395 S N 4.756 120.677 115.700 0.368 0.000 2.673 395 S HA 0.673 5.147 4.470 0.007 0.000 0.256 395 S C -1.413 173.344 174.600 0.261 0.000 1.141 395 S CA -0.711 57.622 58.200 0.222 0.000 1.109 395 S CB -0.233 63.037 63.200 0.116 0.000 1.101 395 S HN 0.706 nan 8.310 nan 0.000 0.471 396 F N 0.742 120.777 119.950 0.142 0.000 2.556 396 F HA 0.609 5.139 4.527 0.005 0.000 0.314 396 F C -0.004 175.875 175.800 0.131 0.000 1.106 396 F CA -1.030 57.040 58.000 0.116 0.000 0.911 396 F CB 0.690 39.752 39.000 0.105 0.000 1.190 396 F HN 0.177 nan 8.300 nan 0.000 0.448 397 T N 4.996 119.607 114.554 0.094 0.000 2.754 397 T HA 0.207 4.562 4.350 0.007 0.000 0.282 397 T C -2.316 172.505 174.700 0.202 0.000 0.923 397 T CA -0.532 61.610 62.100 0.071 0.000 1.164 397 T CB -0.277 68.637 68.868 0.077 0.000 0.873 397 T HN 0.354 nan 8.240 nan 0.000 0.537 398 P HA 0.007 nan 4.420 nan 0.000 0.266 398 P C 1.052 178.468 177.300 0.194 0.000 1.193 398 P CA -0.486 62.800 63.100 0.310 0.000 0.770 398 P CB 0.490 32.331 31.700 0.235 0.000 0.836 399 L N 3.993 125.308 121.223 0.152 0.000 2.013 399 L HA -0.205 4.139 4.340 0.007 0.000 0.212 399 L C 2.213 179.127 176.870 0.075 0.000 1.073 399 L CA 2.075 56.973 54.840 0.096 0.000 0.753 399 L CB -1.344 40.757 42.059 0.070 0.000 0.890 399 L HN 0.509 nan 8.230 nan 0.000 0.432 400 M N -2.390 117.241 119.600 0.052 0.000 2.260 400 M HA -0.232 4.252 4.480 0.007 0.000 0.261 400 M C 1.756 178.074 176.300 0.031 0.000 1.066 400 M CA 1.942 57.299 55.300 0.095 0.000 1.082 400 M CB -0.877 31.725 32.600 0.002 0.000 1.388 400 M HN 0.238 nan 8.290 nan 0.000 0.419 401 H N 0.927 120.071 119.070 0.124 0.000 2.535 401 H HA 0.129 4.689 4.556 0.007 0.000 0.273 401 H C 1.495 176.834 175.328 0.017 0.000 0.983 401 H CA 0.892 56.971 56.048 0.053 0.000 1.238 401 H CB -0.342 29.404 29.762 -0.027 0.000 1.412 401 H HN 0.597 nan 8.280 nan 0.000 0.562 402 N N 0.722 119.495 118.700 0.122 0.000 2.106 402 N HA -0.100 4.644 4.740 0.007 0.000 0.188 402 N C 1.962 177.481 175.510 0.016 0.000 1.029 402 N CA 0.679 53.766 53.050 0.062 0.000 0.848 402 N CB -0.138 38.377 38.487 0.046 0.000 1.007 402 N HN 0.208 nan 8.380 nan 0.000 0.423 403 I N 1.508 122.054 120.570 -0.041 0.000 2.226 403 I HA -0.221 3.953 4.170 0.007 0.000 0.245 403 I C 2.410 178.428 176.117 -0.165 0.000 1.100 403 I CA 1.069 62.245 61.300 -0.205 0.000 1.374 403 I CB -0.541 37.189 38.000 -0.450 0.000 1.057 403 I HN 0.163 nan 8.210 nan 0.000 0.413 404 S N -0.127 115.615 115.700 0.069 0.000 2.481 404 S HA 0.091 4.565 4.470 0.007 0.000 0.231 404 S C 1.901 176.602 174.600 0.170 0.000 0.996 404 S CA 0.666 59.023 58.200 0.262 0.000 0.942 404 S CB -0.373 63.120 63.200 0.489 0.000 0.768 404 S HN 0.640 nan 8.310 nan 0.000 0.520 405 G N 0.340 109.204 108.800 0.106 0.000 2.195 405 G HA2 -0.235 3.729 3.960 0.007 0.000 0.246 405 G HA3 -0.235 3.729 3.960 0.007 0.000 0.246 405 G C 0.314 175.252 174.900 0.062 0.000 0.984 405 G CA 0.138 45.287 45.100 0.082 0.000 0.633 405 G HN 0.722 nan 8.290 nan 0.000 0.525 406 S N 0.813 116.515 115.700 0.003 0.000 3.700 406 S HA 0.362 4.836 4.470 0.007 0.000 0.192 406 S C 1.315 175.642 174.600 -0.454 0.000 1.430 406 S CA 0.004 58.003 58.200 -0.335 0.000 0.999 406 S CB 0.946 63.773 63.200 -0.623 0.000 1.411 406 S HN 0.487 nan 8.310 nan 0.000 0.491 407 K N 0.774 121.086 120.400 -0.147 0.000 2.209 407 K HA -0.137 4.187 4.320 0.007 0.000 0.204 407 K C 1.495 178.050 176.600 -0.074 0.000 1.048 407 K CA 1.231 57.484 56.287 -0.057 0.000 0.940 407 K CB -0.208 32.316 32.500 0.041 0.000 0.729 407 K HN 0.801 nan 8.250 nan 0.000 0.451 408 Y N -0.021 120.261 120.300 -0.030 0.000 2.574 408 Y HA 0.011 4.560 4.550 -0.001 0.000 0.294 408 Y C 0.104 175.957 175.900 -0.079 0.000 1.142 408 Y CA 0.228 58.301 58.100 -0.046 0.000 1.314 408 Y CB -0.391 38.039 38.460 -0.050 0.000 0.991 408 Y HN -0.262 nan 8.280 nan 0.000 0.555 409 K N 2.918 123.004 120.400 -0.523 0.000 2.243 409 K HA 0.065 4.389 4.320 0.007 0.000 0.232 409 K C -0.322 176.173 176.600 -0.175 0.000 1.237 409 K CA -0.086 55.960 56.287 -0.402 0.000 1.161 409 K CB 0.061 32.102 32.500 -0.764 0.000 1.505 409 K HN 0.142 nan 8.250 nan 0.000 0.271 410 K N 1.596 121.932 120.400 -0.107 0.000 2.368 410 K HA 0.078 4.402 4.320 0.007 0.000 0.282 410 K C -0.041 176.440 176.600 -0.199 0.000 1.035 410 K CA -0.264 55.942 56.287 -0.135 0.000 0.973 410 K CB 0.389 32.834 32.500 -0.093 0.000 0.957 410 K HN 0.233 nan 8.250 nan 0.000 0.474 411 F N 2.708 122.346 119.950 -0.520 0.000 2.467 411 F HA 0.102 4.632 4.527 0.005 0.000 0.362 411 F C -0.146 175.366 175.800 -0.480 0.000 1.090 411 F CA -0.319 57.342 58.000 -0.564 0.000 1.202 411 F CB 0.704 39.230 39.000 -0.790 0.000 1.113 411 F HN 0.084 nan 8.300 nan 0.000 0.541 412 V N 5.780 125.386 119.914 -0.515 0.000 2.448 412 V HA 0.738 4.862 4.120 0.007 0.000 0.295 412 V C -0.445 175.583 176.094 -0.110 0.000 1.025 412 V CA -0.726 61.468 62.300 -0.175 0.000 0.859 412 V CB 1.297 33.032 31.823 -0.148 0.000 0.988 412 V HN 0.925 nan 8.190 nan 0.000 0.431 413 A N 5.219 128.155 122.820 0.194 0.000 2.343 413 A HA 0.834 5.158 4.320 0.007 0.000 0.308 413 A C -0.579 177.102 177.584 0.162 0.000 1.092 413 A CA -0.725 51.453 52.037 0.234 0.000 0.751 413 A CB 1.147 20.402 19.000 0.425 0.000 1.203 413 A HN 0.741 nan 8.150 nan 0.000 0.452 414 K N 2.604 123.072 120.400 0.113 0.000 2.463 414 K HA 0.572 4.896 4.320 0.007 0.000 0.255 414 K C -1.407 175.222 176.600 0.049 0.000 0.942 414 K CA -0.236 56.114 56.287 0.105 0.000 0.814 414 K CB 2.045 34.636 32.500 0.150 0.000 1.122 414 K HN 0.689 nan 8.250 nan 0.000 0.425 415 I N 3.287 123.868 120.570 0.020 0.000 2.354 415 I HA 0.289 4.463 4.170 0.007 0.000 0.292 415 I C -0.379 175.765 176.117 0.044 0.000 0.989 415 I CA -1.213 60.046 61.300 -0.068 0.000 1.188 415 I CB 1.786 39.648 38.000 -0.229 0.000 1.342 415 I HN 0.148 nan 8.210 nan 0.000 0.457 416 V N 5.080 124.995 119.914 0.002 0.000 2.398 416 V HA 0.505 4.629 4.120 0.007 0.000 0.286 416 V C 0.268 176.354 176.094 -0.013 0.000 1.026 416 V CA -0.355 61.958 62.300 0.022 0.000 0.868 416 V CB 1.633 33.490 31.823 0.057 0.000 0.982 416 V HN 0.900 nan 8.190 nan 0.000 0.443 417 T N 0.569 115.137 114.554 0.023 0.000 2.916 417 T HA 0.445 4.799 4.350 0.007 0.000 0.292 417 T C -0.389 174.268 174.700 -0.072 0.000 1.064 417 T CA -0.880 61.214 62.100 -0.010 0.000 1.011 417 T CB 1.764 70.706 68.868 0.123 0.000 1.152 417 T HN 0.422 nan 8.240 nan 0.000 0.510 418 N N 0.353 118.936 118.700 -0.196 0.000 2.415 418 N HA 0.093 4.837 4.740 0.007 0.000 0.250 418 N C 0.559 176.082 175.510 0.021 0.000 1.127 418 N CA -0.090 52.827 53.050 -0.222 0.000 0.945 418 N CB 0.263 38.489 38.487 -0.436 0.000 1.196 418 N HN 0.861 nan 8.380 nan 0.000 0.499 419 H N 2.019 121.109 119.070 0.034 0.000 2.521 419 H HA 0.084 4.645 4.556 0.009 0.000 0.286 419 H C 1.271 176.650 175.328 0.084 0.000 1.034 419 H CA 1.407 57.515 56.048 0.099 0.000 1.278 419 H CB 0.524 30.394 29.762 0.180 0.000 1.386 419 H HN 0.498 nan 8.280 nan 0.000 0.567 420 S N -0.053 115.680 115.700 0.055 0.000 2.368 420 S HA -0.136 4.338 4.470 0.007 0.000 0.225 420 S C 1.251 175.826 174.600 -0.041 0.000 1.030 420 S CA 1.529 59.732 58.200 0.004 0.000 0.999 420 S CB -0.039 63.206 63.200 0.076 0.000 0.844 420 S HN 0.834 nan 8.310 nan 0.000 0.459 421 D N -1.596 118.789 120.400 -0.025 0.000 2.500 421 D HA 0.299 4.943 4.640 0.007 0.000 0.217 421 D C 1.073 177.356 176.300 -0.030 0.000 1.159 421 D CA 0.643 54.627 54.000 -0.025 0.000 0.828 421 D CB -0.275 40.527 40.800 0.004 0.000 1.039 421 D HN 0.364 nan 8.370 nan 0.000 0.512 422 G N 0.162 108.944 108.800 -0.031 0.000 2.179 422 G HA2 -0.284 3.680 3.960 0.007 0.000 0.260 422 G HA3 -0.284 3.680 3.960 0.007 0.000 0.260 422 G C 0.432 175.330 174.900 -0.003 0.000 0.977 422 G CA 0.348 45.450 45.100 0.003 0.000 0.641 422 G HN 0.429 nan 8.290 nan 0.000 0.533 423 T N 1.344 115.880 114.554 -0.031 0.000 2.908 423 T HA 0.361 4.715 4.350 0.007 0.000 0.301 423 T C 0.900 175.560 174.700 -0.066 0.000 1.019 423 T CA 0.167 62.244 62.100 -0.039 0.000 1.152 423 T CB 1.820 70.653 68.868 -0.057 0.000 0.966 423 T HN 0.503 nan 8.240 nan 0.000 0.540 424 V N 6.113 126.007 119.914 -0.034 0.000 2.479 424 V HA 0.067 4.191 4.120 0.007 0.000 0.281 424 V C 1.369 177.413 176.094 -0.083 0.000 1.031 424 V CA 0.187 62.443 62.300 -0.074 0.000 1.038 424 V CB 0.297 32.078 31.823 -0.070 0.000 0.981 424 V HN 0.822 nan 8.190 nan 0.000 0.478 425 L N 4.095 125.248 121.223 -0.116 0.000 2.298 425 L HA 0.428 4.772 4.340 0.007 0.000 0.209 425 L C 1.087 177.922 176.870 -0.059 0.000 1.084 425 L CA 0.869 55.650 54.840 -0.098 0.000 0.816 425 L CB 0.033 41.999 42.059 -0.154 0.000 0.967 425 L HN 0.795 nan 8.230 nan 0.000 0.460 426 G N -0.811 107.930 108.800 -0.098 0.000 2.632 426 G HA2 0.529 4.493 3.960 0.007 0.000 0.292 426 G HA3 0.529 4.493 3.960 0.007 0.000 0.292 426 G C -1.968 172.700 174.900 -0.387 0.000 1.465 426 G CA -0.330 44.647 45.100 -0.206 0.000 0.824 426 G HN -0.286 nan 8.290 nan 0.000 0.509 427 V N 1.870 121.398 119.914 -0.643 0.000 2.686 427 V HA 0.635 4.759 4.120 0.007 0.000 0.306 427 V C -1.153 174.510 176.094 -0.717 0.000 1.065 427 V CA -0.902 61.080 62.300 -0.530 0.000 0.894 427 V CB 1.986 33.630 31.823 -0.299 0.000 1.004 427 V HN 0.832 nan 8.190 nan 0.000 0.424 428 H N 5.253 124.310 119.070 -0.022 0.000 2.840 428 H HA 0.636 5.196 4.556 0.007 0.000 0.340 428 H C -1.284 174.025 175.328 -0.032 0.000 1.004 428 H CA -0.474 55.568 56.048 -0.011 0.000 1.288 428 H CB 2.224 31.989 29.762 0.005 0.000 1.607 428 H HN 0.424 nan 8.280 nan 0.000 0.522 429 L N 3.446 124.680 121.223 0.019 0.000 2.381 429 L HA 0.463 4.808 4.340 0.007 0.000 0.268 429 L C -0.809 175.888 176.870 -0.289 0.000 0.997 429 L CA -1.022 53.733 54.840 -0.143 0.000 0.818 429 L CB 2.576 44.599 42.059 -0.059 0.000 1.310 429 L HN 0.248 nan 8.230 nan 0.000 0.416 430 L N 2.103 122.984 121.223 -0.570 0.000 2.385 430 L HA 1.018 5.362 4.340 0.007 0.000 0.273 430 L C -0.210 176.126 176.870 -0.890 0.000 0.990 430 L CA 0.308 54.828 54.840 -0.534 0.000 0.821 430 L CB 1.798 43.653 42.059 -0.340 0.000 1.279 430 L HN 0.751 nan 8.230 nan 0.000 0.412 431 G N 2.696 111.192 108.800 -0.507 0.000 2.351 431 G HA2 0.070 4.034 3.960 0.007 0.000 0.353 431 G HA3 0.070 4.034 3.960 0.007 0.000 0.353 431 G C -1.821 173.123 174.900 0.073 0.000 1.358 431 G CA -0.874 44.090 45.100 -0.227 0.000 0.995 431 G HN 0.629 nan 8.290 nan 0.000 0.611 432 D N 0.179 120.709 120.400 0.216 0.000 2.488 432 D HA 0.415 5.059 4.640 0.007 0.000 0.238 432 D C 1.522 177.974 176.300 0.253 0.000 1.138 432 D CA 2.041 56.151 54.000 0.184 0.000 0.873 432 D CB 1.010 41.913 40.800 0.173 0.000 1.183 432 D HN 1.934 nan 8.370 nan 0.000 0.458 433 G N 1.393 110.294 108.800 0.168 0.000 2.225 433 G HA2 -0.369 3.595 3.960 0.007 0.000 0.254 433 G HA3 -0.369 3.595 3.960 0.007 0.000 0.254 433 G C 1.224 176.224 174.900 0.168 0.000 0.988 433 G CA 0.854 46.053 45.100 0.165 0.000 0.625 433 G HN 0.709 nan 8.290 nan 0.000 0.527 434 A N 1.397 124.307 122.820 0.149 0.000 1.892 434 A HA 0.150 4.474 4.320 0.007 0.000 0.218 434 A C 0.609 178.197 177.584 0.008 0.000 1.188 434 A CA 2.653 54.733 52.037 0.070 0.000 0.631 434 A CB -1.186 17.759 19.000 -0.092 0.000 0.822 434 A HN 0.481 nan 8.150 nan 0.000 0.447 435 P HA -0.111 nan 4.420 nan 0.000 0.220 435 P C 1.178 178.497 177.300 0.031 0.000 1.148 435 P CA 1.085 64.139 63.100 -0.077 0.000 0.803 435 P CB 0.056 31.650 31.700 -0.176 0.000 0.782 436 E N -0.676 119.565 120.200 0.068 0.000 2.086 436 E HA 0.008 4.362 4.350 0.007 0.000 0.190 436 E C 2.136 178.777 176.600 0.067 0.000 0.975 436 E CA 0.618 57.062 56.400 0.073 0.000 0.813 436 E CB -0.654 29.091 29.700 0.076 0.000 0.768 436 E HN 0.302 nan 8.360 nan 0.000 0.457 437 I N 0.959 121.581 120.570 0.086 0.000 2.151 437 I HA -0.276 3.898 4.170 0.007 0.000 0.243 437 I C 2.449 178.617 176.117 0.085 0.000 1.080 437 I CA 0.922 62.282 61.300 0.100 0.000 1.339 437 I CB -0.238 37.858 38.000 0.160 0.000 1.039 437 I HN 0.036 nan 8.210 nan 0.000 0.409 438 I N 0.626 121.235 120.570 0.065 0.000 2.756 438 I HA -0.257 3.917 4.170 0.007 0.000 0.262 438 I C 2.394 178.534 176.117 0.038 0.000 1.225 438 I CA 1.222 62.549 61.300 0.045 0.000 1.472 438 I CB -0.291 37.716 38.000 0.012 0.000 1.094 438 I HN 0.214 nan 8.210 nan 0.000 0.454 439 Q N 1.050 120.873 119.800 0.038 0.000 2.020 439 Q HA -0.164 4.180 4.340 0.007 0.000 0.202 439 Q C 2.201 178.217 176.000 0.027 0.000 0.982 439 Q CA 2.467 58.288 55.803 0.029 0.000 0.838 439 Q CB -0.490 28.265 28.738 0.030 0.000 0.899 439 Q HN 0.509 nan 8.270 nan 0.000 0.423 440 A N -0.521 122.317 122.820 0.030 0.000 2.067 440 A HA -0.051 4.273 4.320 0.007 0.000 0.219 440 A C 2.230 179.836 177.584 0.037 0.000 1.158 440 A CA 1.232 53.281 52.037 0.021 0.000 0.661 440 A CB -0.581 18.425 19.000 0.009 0.000 0.801 440 A HN 0.289 nan 8.150 nan 0.000 0.452 441 V N 0.049 120.008 119.914 0.075 0.000 2.392 441 V HA -0.222 3.902 4.120 0.007 0.000 0.249 441 V C 2.833 178.978 176.094 0.085 0.000 1.059 441 V CA 1.879 64.259 62.300 0.134 0.000 1.051 441 V CB -1.458 30.450 31.823 0.141 0.000 0.658 441 V HN 0.605 nan 8.190 nan 0.000 0.455 442 G N 0.006 108.830 108.800 0.041 0.000 2.505 442 G HA2 -0.256 3.708 3.960 0.007 0.000 0.220 442 G HA3 -0.256 3.708 3.960 0.007 0.000 0.220 442 G C 1.622 176.533 174.900 0.018 0.000 1.145 442 G CA 1.513 46.625 45.100 0.020 0.000 0.761 442 G HN 0.429 nan 8.290 nan 0.000 0.571 443 V N 0.365 120.288 119.914 0.014 0.000 2.379 443 V HA -0.183 3.941 4.120 0.007 0.000 0.245 443 V C 3.049 179.143 176.094 -0.000 0.000 1.044 443 V CA 1.618 63.919 62.300 0.001 0.000 1.036 443 V CB -0.771 31.046 31.823 -0.010 0.000 0.664 443 V HN 0.513 nan 8.190 nan 0.000 0.453 444 C N -0.130 119.173 119.300 0.005 0.000 2.401 444 C HA -0.185 4.279 4.460 0.007 0.000 0.276 444 C C 2.576 177.596 174.990 0.051 0.000 1.233 444 C CA 0.898 59.919 59.018 0.005 0.000 1.753 444 C CB -1.169 26.594 27.740 0.038 0.000 2.029 444 C HN 0.477 nan 8.230 nan 0.000 0.478 445 L N 0.542 121.804 121.223 0.065 0.000 2.313 445 L HA 0.028 4.372 4.340 0.007 0.000 0.214 445 L C 2.540 179.427 176.870 0.029 0.000 1.119 445 L CA 1.390 56.261 54.840 0.053 0.000 0.809 445 L CB -0.813 41.266 42.059 0.034 0.000 0.933 445 L HN 0.346 nan 8.230 nan 0.000 0.449 446 R N -0.529 119.982 120.500 0.018 0.000 2.236 446 R HA -0.006 4.338 4.340 0.007 0.000 0.208 446 R C 1.193 177.497 176.300 0.008 0.000 1.036 446 R CA 0.887 56.993 56.100 0.009 0.000 1.001 446 R CB -0.002 30.299 30.300 0.002 0.000 0.896 446 R HN 0.327 nan 8.270 nan 0.000 0.464 447 L N 0.883 122.109 121.223 0.006 0.000 2.700 447 L HA 0.236 4.580 4.340 0.007 0.000 0.234 447 L C -0.289 176.586 176.870 0.008 0.000 1.156 447 L CA -0.306 54.534 54.840 -0.000 0.000 0.946 447 L CB 0.146 42.195 42.059 -0.018 0.000 1.216 447 L HN 0.203 nan 8.230 nan 0.000 0.493 448 N N 0.475 119.188 118.700 0.022 0.000 2.758 448 N HA -0.160 4.584 4.740 0.007 0.000 0.248 448 N C 0.352 175.884 175.510 0.036 0.000 1.076 448 N CA 0.818 53.886 53.050 0.028 0.000 0.696 448 N CB -0.996 37.505 38.487 0.024 0.000 0.979 448 N HN 0.406 nan 8.380 nan 0.000 0.550 449 A N 0.370 123.224 122.820 0.057 0.000 2.520 449 A HA 0.236 4.560 4.320 0.007 0.000 0.235 449 A C 0.780 178.434 177.584 0.116 0.000 1.065 449 A CA 0.511 52.597 52.037 0.083 0.000 0.764 449 A CB 0.585 19.667 19.000 0.137 0.000 1.002 449 A HN 0.283 nan 8.150 nan 0.000 0.502 450 K N 1.109 121.573 120.400 0.107 0.000 2.166 450 K HA 0.365 4.689 4.320 0.007 0.000 0.245 450 K C 0.953 177.643 176.600 0.151 0.000 0.967 450 K CA -0.798 55.542 56.287 0.089 0.000 0.863 450 K CB 1.519 34.047 32.500 0.047 0.000 1.107 450 K HN 0.559 nan 8.250 nan 0.000 0.436 451 I N 1.804 122.402 120.570 0.047 0.000 2.236 451 I HA -0.347 3.827 4.170 0.007 0.000 0.249 451 I C 2.013 178.175 176.117 0.075 0.000 1.102 451 I CA 2.093 63.368 61.300 -0.041 0.000 1.365 451 I CB -0.174 37.644 38.000 -0.304 0.000 1.051 451 I HN 0.762 nan 8.210 nan 0.000 0.420 452 S N -0.708 115.041 115.700 0.081 0.000 2.453 452 S HA -0.137 4.337 4.470 0.007 0.000 0.231 452 S C 1.724 176.395 174.600 0.118 0.000 1.005 452 S CA 0.972 59.251 58.200 0.130 0.000 0.949 452 S CB -0.665 62.591 63.200 0.094 0.000 0.774 452 S HN 0.507 nan 8.310 nan 0.000 0.510 453 D N 1.177 121.629 120.400 0.087 0.000 2.144 453 D HA -0.013 4.631 4.640 0.007 0.000 0.200 453 D C 1.479 177.743 176.300 -0.060 0.000 0.978 453 D CA 0.992 54.989 54.000 -0.006 0.000 0.833 453 D CB -0.438 40.329 40.800 -0.056 0.000 0.961 453 D HN 0.470 nan 8.370 nan 0.000 0.470 454 F N 0.144 120.079 119.950 -0.026 0.000 2.075 454 F HA -0.181 4.352 4.527 0.009 0.000 0.297 454 F C 2.481 178.274 175.800 -0.013 0.000 1.113 454 F CA 0.981 58.965 58.000 -0.027 0.000 1.218 454 F CB -0.687 38.289 39.000 -0.041 0.000 0.984 454 F HN -0.030 nan 8.300 nan 0.000 0.472 455 Y N 1.003 121.364 120.300 0.103 0.000 2.224 455 Y HA -0.222 4.332 4.550 0.007 0.000 0.289 455 Y C 1.975 177.879 175.900 0.007 0.000 1.146 455 Y CA 1.414 59.532 58.100 0.030 0.000 1.182 455 Y CB -0.293 38.162 38.460 -0.007 0.000 0.983 455 Y HN -0.033 nan 8.280 nan 0.000 0.524 456 N N -0.451 118.171 118.700 -0.131 0.000 2.463 456 N HA -0.021 4.723 4.740 0.007 0.000 0.181 456 N C 0.002 175.393 175.510 -0.198 0.000 1.078 456 N CA 0.726 53.655 53.050 -0.203 0.000 0.902 456 N CB -0.249 38.204 38.487 -0.057 0.000 0.970 456 N HN 0.130 nan 8.380 nan 0.000 0.451 457 T N 2.126 116.578 114.554 -0.170 0.000 2.888 457 T HA 0.175 4.529 4.350 0.007 0.000 0.301 457 T C 0.949 175.553 174.700 -0.159 0.000 1.001 457 T CA -0.172 61.838 62.100 -0.151 0.000 1.147 457 T CB 0.862 69.638 68.868 -0.153 0.000 0.931 457 T HN 0.011 nan 8.240 nan 0.000 0.541 458 I N 3.100 123.592 120.570 -0.131 0.000 2.598 458 I HA 0.146 4.320 4.170 0.007 0.000 0.284 458 I C 1.547 177.612 176.117 -0.086 0.000 1.140 458 I CA -0.245 60.985 61.300 -0.117 0.000 1.420 458 I CB 0.202 38.146 38.000 -0.093 0.000 1.387 458 I HN 0.682 nan 8.210 nan 0.000 0.553 459 G N 5.756 114.507 108.800 -0.080 0.000 2.630 459 G HA2 0.289 4.253 3.960 0.007 0.000 0.236 459 G HA3 0.289 4.253 3.960 0.007 0.000 0.236 459 G C -0.261 174.632 174.900 -0.011 0.000 1.248 459 G CA -0.435 44.642 45.100 -0.039 0.000 0.844 459 G HN 0.428 nan 8.290 nan 0.000 0.588 460 V N 1.980 121.898 119.914 0.007 0.000 2.370 460 V HA 0.313 4.437 4.120 0.007 0.000 0.279 460 V C -0.187 175.943 176.094 0.060 0.000 1.029 460 V CA -0.576 61.737 62.300 0.021 0.000 0.870 460 V CB 0.893 32.714 31.823 -0.002 0.000 0.984 460 V HN 0.865 nan 8.190 nan 0.000 0.451 461 H N 6.036 125.080 119.070 -0.044 0.000 2.538 461 H HA 0.766 5.326 4.556 0.006 0.000 0.353 461 H C -2.543 172.763 175.328 -0.035 0.000 1.109 461 H CA -1.788 54.233 56.048 -0.046 0.000 1.192 461 H CB 2.128 31.863 29.762 -0.046 0.000 1.555 461 H HN 0.546 nan 8.280 nan 0.000 0.518 462 P HA 0.350 nan 4.420 nan 0.000 0.296 462 P C -1.354 175.821 177.300 -0.209 0.000 1.306 462 P CA -0.645 62.128 63.100 -0.546 0.000 0.818 462 P CB 1.559 32.898 31.700 -0.602 0.000 0.969 463 T N -2.383 112.096 114.554 -0.125 0.000 2.853 463 T HA 0.331 4.685 4.350 0.007 0.000 0.311 463 T C 0.774 175.400 174.700 -0.123 0.000 1.307 463 T CA -0.572 61.468 62.100 -0.099 0.000 1.019 463 T CB 1.035 69.863 68.868 -0.066 0.000 1.264 463 T HN 0.020 nan 8.240 nan 0.000 0.497 464 S N 0.757 116.339 115.700 -0.198 0.000 2.368 464 S HA -0.009 4.465 4.470 0.007 0.000 0.224 464 S C 2.570 176.964 174.600 -0.342 0.000 1.029 464 S CA 1.143 59.090 58.200 -0.422 0.000 0.988 464 S CB -0.925 61.631 63.200 -1.073 0.000 0.838 464 S HN 0.995 nan 8.310 nan 0.000 0.462 465 A N 2.453 125.163 122.820 -0.183 0.000 1.958 465 A HA -0.275 4.049 4.320 0.007 0.000 0.221 465 A C 2.022 179.614 177.584 0.013 0.000 1.178 465 A CA 1.993 54.017 52.037 -0.021 0.000 0.642 465 A CB -0.869 18.143 19.000 0.021 0.000 0.816 465 A HN 0.800 nan 8.150 nan 0.000 0.453 466 E N -0.538 119.651 120.200 -0.018 0.000 2.401 466 E HA -0.234 4.120 4.350 0.007 0.000 0.199 466 E C 1.560 178.165 176.600 0.009 0.000 1.023 466 E CA 1.267 57.669 56.400 0.003 0.000 0.859 466 E CB -0.239 29.463 29.700 0.004 0.000 0.780 466 E HN 0.612 nan 8.360 nan 0.000 0.523 467 E N 1.305 121.502 120.200 -0.004 0.000 2.153 467 E HA -0.089 4.265 4.350 0.007 0.000 0.194 467 E C 1.863 178.525 176.600 0.103 0.000 0.988 467 E CA 0.802 57.217 56.400 0.025 0.000 0.811 467 E CB -0.172 29.575 29.700 0.079 0.000 0.746 467 E HN 0.400 nan 8.360 nan 0.000 0.466 468 L N -0.752 120.548 121.223 0.129 0.000 2.456 468 L HA -0.109 4.235 4.340 0.007 0.000 0.224 468 L C 1.310 178.291 176.870 0.185 0.000 1.148 468 L CA 0.349 55.270 54.840 0.134 0.000 0.825 468 L CB 0.020 42.190 42.059 0.185 0.000 0.937 468 L HN 0.278 nan 8.230 nan 0.000 0.450 469 C N -1.656 117.737 119.300 0.155 0.000 2.974 469 C HA 0.174 4.638 4.460 0.007 0.000 0.282 469 C C 1.945 177.006 174.990 0.119 0.000 1.292 469 C CA -0.110 58.987 59.018 0.132 0.000 1.710 469 C CB -0.353 27.413 27.740 0.043 0.000 2.036 469 C HN 0.320 nan 8.230 nan 0.000 0.629 470 S N 0.211 116.017 115.700 0.177 0.000 2.701 470 S HA 0.347 4.821 4.470 0.007 0.000 0.242 470 S C 0.210 174.984 174.600 0.290 0.000 1.025 470 S CA -0.016 58.323 58.200 0.232 0.000 1.016 470 S CB 0.029 63.282 63.200 0.088 0.000 0.977 470 S HN 0.516 nan 8.310 nan 0.000 0.546 471 M N 2.277 122.019 119.600 0.237 0.000 2.072 471 M HA 0.374 4.858 4.480 0.007 0.000 0.331 471 M C 0.742 176.985 176.300 -0.094 0.000 1.004 471 M CA -0.223 55.131 55.300 0.091 0.000 0.952 471 M CB 1.378 34.034 32.600 0.093 0.000 1.511 471 M HN 0.161 nan 8.290 nan 0.000 0.422 472 R N -0.096 120.280 120.500 -0.207 0.000 2.487 472 R HA 0.298 4.642 4.340 0.007 0.000 0.272 472 R C -0.561 175.758 176.300 0.032 0.000 0.928 472 R CA -0.158 55.710 56.100 -0.386 0.000 1.077 472 R CB 0.506 30.100 30.300 -1.175 0.000 1.265 472 R HN 0.378 nan 8.270 nan 0.000 0.537 473 T N 3.272 117.895 114.554 0.115 0.000 2.809 473 T HA 0.409 4.763 4.350 0.007 0.000 0.284 473 T C -2.694 171.912 174.700 -0.156 0.000 0.992 473 T CA -1.670 60.456 62.100 0.042 0.000 0.957 473 T CB 2.181 71.042 68.868 -0.012 0.000 0.942 473 T HN -0.075 nan 8.240 nan 0.000 0.439 474 P HA 0.141 nan 4.420 nan 0.000 0.266 474 P C 0.463 177.407 177.300 -0.594 0.000 1.193 474 P CA 0.069 62.509 63.100 -1.099 0.000 0.770 474 P CB 0.539 31.412 31.700 -1.379 0.000 0.836 475 S N 0.754 116.117 115.700 -0.561 0.000 2.425 475 S HA 0.078 4.552 4.470 0.007 0.000 0.225 475 S C 0.136 174.664 174.600 -0.121 0.000 1.024 475 S CA 0.791 58.856 58.200 -0.225 0.000 0.951 475 S CB -0.473 62.678 63.200 -0.083 0.000 0.796 475 S HN 0.685 nan 8.310 nan 0.000 0.498 476 Y N -2.577 117.442 120.300 -0.470 0.000 2.814 476 Y HA 0.643 5.198 4.550 0.009 0.000 0.348 476 Y C -1.807 173.698 175.900 -0.658 0.000 1.245 476 Y CA -2.109 55.751 58.100 -0.399 0.000 1.086 476 Y CB 0.473 38.798 38.460 -0.225 0.000 1.373 476 Y HN -0.083 nan 8.280 nan 0.000 0.451 477 Y N -0.663 119.602 120.300 -0.058 0.000 2.644 477 Y HA 0.674 5.228 4.550 0.007 0.000 0.338 477 Y C -1.509 174.306 175.900 -0.142 0.000 1.119 477 Y CA -1.446 56.589 58.100 -0.109 0.000 1.060 477 Y CB 2.216 40.590 38.460 -0.143 0.000 1.294 477 Y HN 0.613 nan 8.280 nan 0.000 0.472 478 Y N 0.432 120.856 120.300 0.208 0.000 2.376 478 Y HA 0.631 5.185 4.550 0.006 0.000 0.340 478 Y C -0.797 175.189 175.900 0.143 0.000 0.965 478 Y CA -1.084 57.115 58.100 0.165 0.000 1.078 478 Y CB 1.881 40.424 38.460 0.139 0.000 1.193 478 Y HN 0.189 nan 8.280 nan 0.000 0.452 479 V N 4.352 124.394 119.914 0.213 0.000 2.378 479 V HA 0.234 4.358 4.120 0.007 0.000 0.288 479 V C -0.020 176.158 176.094 0.139 0.000 1.016 479 V CA -1.552 60.836 62.300 0.147 0.000 0.840 479 V CB 1.313 33.175 31.823 0.064 0.000 0.994 479 V HN 0.818 nan 8.190 nan 0.000 0.431 480 K N 3.857 124.340 120.400 0.138 0.000 2.975 480 K HA -0.284 4.040 4.320 0.007 0.000 0.257 480 K C 1.150 177.826 176.600 0.125 0.000 1.005 480 K CA 0.787 57.142 56.287 0.113 0.000 0.738 480 K CB -1.327 31.219 32.500 0.076 0.000 1.236 480 K HN 1.503 nan 8.250 nan 0.000 0.483 481 G N 0.226 109.136 108.800 0.184 0.000 2.213 481 G HA2 -0.315 3.649 3.960 0.007 0.000 0.226 481 G HA3 -0.315 3.649 3.960 0.007 0.000 0.226 481 G C -0.227 174.847 174.900 0.291 0.000 0.992 481 G CA 0.317 45.536 45.100 0.199 0.000 0.632 481 G HN 0.478 nan 8.290 nan 0.000 0.511 482 E N 0.893 121.233 120.200 0.233 0.000 2.156 482 E HA 0.516 4.870 4.350 0.007 0.000 0.279 482 E C 0.102 176.718 176.600 0.027 0.000 0.965 482 E CA -0.774 55.715 56.400 0.149 0.000 0.789 482 E CB 0.672 30.415 29.700 0.072 0.000 1.098 482 E HN 0.255 nan 8.360 nan 0.000 0.397 483 K N 5.554 125.865 120.400 -0.148 0.000 2.368 483 K HA 0.222 4.546 4.320 0.007 0.000 0.282 483 K C -0.193 176.264 176.600 -0.238 0.000 1.035 483 K CA 0.294 56.279 56.287 -0.504 0.000 0.973 483 K CB 0.359 32.551 32.500 -0.513 0.000 0.957 483 K HN 0.625 nan 8.250 nan 0.000 0.474 484 M N 0.802 120.297 119.600 -0.174 0.000 3.490 484 M HA 0.264 4.748 4.480 0.007 0.000 0.306 484 M C -1.799 174.545 176.300 0.073 0.000 1.248 484 M CA -0.962 54.305 55.300 -0.054 0.000 0.875 484 M CB 1.309 33.888 32.600 -0.036 0.000 1.761 484 M HN 0.244 nan 8.290 nan 0.000 0.529 485 E N 0.220 120.469 120.200 0.082 0.000 2.916 485 E HA 0.731 5.085 4.350 0.007 0.000 0.217 485 E C -0.608 175.996 176.600 0.007 0.000 1.100 485 E CA -0.385 56.125 56.400 0.184 0.000 0.891 485 E CB 0.833 30.653 29.700 0.201 0.000 1.311 485 E HN 0.839 nan 8.360 nan 0.000 0.421 486 K N 0.000 120.298 120.400 -0.169 0.000 2.780 486 K HA 0.000 4.324 4.320 0.007 0.000 0.191 486 K CA 0.000 56.084 56.287 -0.338 0.000 0.838 486 K CB 0.000 32.401 32.500 -0.165 0.000 1.064 486 K HN 0.000 nan 8.250 nan 0.000 0.543