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 3dsk_1_A DATA FIRST_RESID 51 DATA SEQUENCE DLPIRNIPGN YGLPIVGPIK DRWDYFYDQG AEEFFKSRIR KYNSTVYRVN DATA SEQUENCE MPPGAFIAEN PQVVALLDGK SFPVLFDVDK VEKKDLLTGT YMPSTELTGG DATA SEQUENCE YRILSYLDPS EPKHEKLKNL LFFLLKSSRN RIFPEFQATY SELFDSLEKE DATA SEQUENCE LSLKGKADFG GSSDGTAFNF LARAFYGTNP ADTKLKADAP GLITKWVLFN DATA SEQUENCE LHPLLSIGLP RVIEEPLIHT FSLPPALVKS DYQRLYEFFL ESAGEILVEA DATA SEQUENCE DKLGISREEA THNLLFATCF NTWGGMKILF PNMVKRIGRA GHQVHNRLAE DATA SEQUENCE EIRSVIKSNG GELTMGAIEK MELTKSVVYE CLRFEPPVTA QYGRAKKDLV DATA SEQUENCE IESHDAAFKV KAGEMLYGYQ PLATRDPKIF DRADEFVPER FVGEEGEKLL DATA SEQUENCE RHVLWSNGPE TETPTVGNKQ CAGKDFVVLV ARLFVIEIFR RYDSFDIEVG DATA SEQUENCE TSPLGSSVNF SSLRKA 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 51 D HA 0.000 nan 4.640 nan 0.000 0.175 51 D C 0.000 176.284 176.300 -0.027 0.000 2.045 51 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 51 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 52 L N 2.032 123.234 121.223 -0.035 0.000 2.416 52 L HA 0.368 4.700 4.340 -0.014 0.000 0.272 52 L C -1.637 175.187 176.870 -0.077 0.000 1.161 52 L CA -1.176 53.632 54.840 -0.054 0.000 0.845 52 L CB 0.037 42.057 42.059 -0.064 0.000 1.119 52 L HN 0.225 nan 8.230 nan 0.000 0.464 53 P HA 0.141 nan 4.420 nan 0.000 0.271 53 P C -0.664 176.534 177.300 -0.171 0.000 1.216 53 P CA -0.386 62.653 63.100 -0.103 0.000 0.776 53 P CB 0.838 32.486 31.700 -0.087 0.000 0.881 54 I N 3.267 123.746 120.570 -0.152 0.000 2.471 54 I HA 0.215 4.377 4.170 -0.014 0.000 0.286 54 I C 1.275 177.265 176.117 -0.212 0.000 1.079 54 I CA 0.081 61.263 61.300 -0.197 0.000 1.398 54 I CB -0.353 37.580 38.000 -0.112 0.000 1.403 54 I HN 0.331 nan 8.210 nan 0.000 0.530 55 R N 4.327 124.611 120.500 -0.359 0.000 2.664 55 R HA 0.283 4.614 4.340 -0.014 0.000 0.286 55 R C 0.195 176.468 176.300 -0.045 0.000 0.967 55 R CA -0.845 55.117 56.100 -0.229 0.000 0.933 55 R CB 1.897 32.012 30.300 -0.309 0.000 1.146 55 R HN 0.620 nan 8.270 nan 0.000 0.468 56 N N 2.696 121.427 118.700 0.052 0.000 2.492 56 N HA 0.002 4.734 4.740 -0.014 0.000 0.260 56 N C -0.408 175.242 175.510 0.234 0.000 1.215 56 N CA 0.033 53.150 53.050 0.111 0.000 0.923 56 N CB 0.612 39.129 38.487 0.049 0.000 1.092 56 N HN 0.386 nan 8.380 nan 0.000 0.448 57 I N 5.356 126.054 120.570 0.213 0.000 2.505 57 I HA 0.090 4.251 4.170 -0.014 0.000 0.287 57 I C -1.563 174.522 176.117 -0.053 0.000 1.104 57 I CA -1.371 59.986 61.300 0.095 0.000 1.387 57 I CB 0.693 38.678 38.000 -0.024 0.000 1.404 57 I HN 0.444 nan 8.210 nan 0.000 0.528 58 P HA 0.400 nan 4.420 nan 0.000 0.277 58 P C 0.029 176.957 177.300 -0.620 0.000 1.271 58 P CA 0.093 63.006 63.100 -0.310 0.000 0.795 58 P CB 0.928 32.473 31.700 -0.258 0.000 1.101 59 G N 0.034 108.239 108.800 -0.991 0.000 2.662 59 G HA2 0.077 4.029 3.960 -0.014 0.000 0.686 59 G HA3 0.077 4.029 3.960 -0.014 0.000 0.686 59 G C -1.138 173.437 174.900 -0.542 0.000 1.271 59 G CA -0.281 44.186 45.100 -1.056 0.000 0.816 59 G HN 1.081 nan 8.290 nan 0.000 0.608 60 N N -2.185 116.265 118.700 -0.417 0.000 2.934 60 N HA 0.640 5.371 4.740 -0.014 0.000 0.253 60 N C 0.014 175.298 175.510 -0.377 0.000 1.466 60 N CA -1.049 51.736 53.050 -0.442 0.000 0.858 60 N CB 0.774 39.140 38.487 -0.201 0.000 1.459 60 N HN 0.501 nan 8.380 nan 0.000 0.532 61 Y N -0.280 120.018 120.300 -0.004 0.000 2.458 61 Y HA 0.409 4.951 4.550 -0.013 0.000 0.256 61 Y C 1.565 177.458 175.900 -0.011 0.000 1.159 61 Y CA 0.110 58.210 58.100 -0.001 0.000 1.261 61 Y CB 0.201 38.657 38.460 -0.008 0.000 1.119 61 Y HN 0.963 nan 8.280 nan 0.000 0.524 62 G N 1.208 110.057 108.800 0.083 0.000 2.645 62 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.246 62 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.246 62 G C -0.526 174.397 174.900 0.039 0.000 1.322 62 G CA -0.625 44.501 45.100 0.042 0.000 0.898 62 G HN 0.142 nan 8.290 nan 0.000 0.573 63 L N 1.794 123.023 121.223 0.009 0.000 2.436 63 L HA 0.349 4.680 4.340 -0.014 0.000 0.265 63 L C -1.496 175.365 176.870 -0.016 0.000 1.168 63 L CA -1.542 53.297 54.840 -0.003 0.000 0.815 63 L CB 0.837 42.888 42.059 -0.014 0.000 1.109 63 L HN 0.370 nan 8.230 nan 0.000 0.462 64 P HA 0.080 nan 4.420 nan 0.000 0.265 64 P C 0.577 177.836 177.300 -0.068 0.000 1.187 64 P CA 0.273 63.347 63.100 -0.043 0.000 0.766 64 P CB 0.490 32.168 31.700 -0.037 0.000 0.820 65 I N -0.358 120.153 120.570 -0.098 0.000 4.624 65 I HA -0.378 3.784 4.170 -0.014 0.000 0.049 65 I C 1.699 177.725 176.117 -0.151 0.000 0.621 65 I CA 2.033 63.253 61.300 -0.134 0.000 0.836 65 I CB -1.821 36.107 38.000 -0.119 0.000 0.765 65 I HN 0.237 nan 8.210 nan 0.000 0.159 66 V N -0.793 119.045 119.914 -0.128 0.000 2.591 66 V HA 0.113 4.225 4.120 -0.014 0.000 0.249 66 V C 2.314 178.313 176.094 -0.158 0.000 1.053 66 V CA 1.871 64.076 62.300 -0.159 0.000 1.068 66 V CB -1.438 30.316 31.823 -0.115 0.000 0.689 66 V HN 0.628 nan 8.190 nan 0.000 0.462 67 G N 1.461 110.205 108.800 -0.094 0.000 2.511 67 G HA2 -0.161 3.790 3.960 -0.014 0.000 0.216 67 G HA3 -0.161 3.790 3.960 -0.014 0.000 0.216 67 G C 0.019 174.879 174.900 -0.068 0.000 1.218 67 G CA 1.488 46.557 45.100 -0.052 0.000 0.788 67 G HN 0.582 nan 8.290 nan 0.000 0.560 68 P HA -0.066 nan 4.420 nan 0.000 0.215 68 P C 1.939 179.133 177.300 -0.177 0.000 1.153 68 P CA 0.806 63.845 63.100 -0.102 0.000 0.853 68 P CB -0.026 31.599 31.700 -0.124 0.000 0.788 69 I N -0.337 120.071 120.570 -0.270 0.000 2.179 69 I HA -0.203 3.959 4.170 -0.014 0.000 0.242 69 I C 2.228 177.954 176.117 -0.652 0.000 1.088 69 I CA 1.615 62.635 61.300 -0.467 0.000 1.357 69 I CB -1.469 36.194 38.000 -0.561 0.000 1.051 69 I HN -0.025 nan 8.210 nan 0.000 0.409 70 K N 1.466 121.575 120.400 -0.485 0.000 2.097 70 K HA -0.183 4.129 4.320 -0.014 0.000 0.206 70 K C 1.661 178.252 176.600 -0.016 0.000 1.049 70 K CA 1.513 57.634 56.287 -0.277 0.000 0.933 70 K CB -0.281 32.144 32.500 -0.124 0.000 0.717 70 K HN 0.200 nan 8.250 nan 0.000 0.442 71 D N -0.291 120.110 120.400 0.002 0.000 2.144 71 D HA -0.136 4.496 4.640 -0.014 0.000 0.199 71 D C 1.942 178.267 176.300 0.041 0.000 0.984 71 D CA 0.875 54.968 54.000 0.155 0.000 0.834 71 D CB -0.077 40.834 40.800 0.185 0.000 0.955 71 D HN 0.238 nan 8.370 nan 0.000 0.465 72 R N -0.355 120.109 120.500 -0.059 0.000 2.081 72 R HA -0.138 4.194 4.340 -0.014 0.000 0.235 72 R C 2.122 178.587 176.300 0.275 0.000 1.131 72 R CA 1.107 57.186 56.100 -0.036 0.000 0.960 72 R CB -0.131 30.180 30.300 0.018 0.000 0.856 72 R HN 0.164 nan 8.270 nan 0.000 0.436 73 W N 1.382 122.790 121.300 0.180 0.000 2.358 73 W HA -0.127 4.524 4.660 -0.015 0.000 0.303 73 W C 1.763 178.409 176.519 0.213 0.000 1.208 73 W CA 0.566 58.101 57.345 0.316 0.000 1.274 73 W CB -0.987 28.629 29.460 0.260 0.000 1.138 73 W HN 0.169 nan 8.180 nan 0.000 0.515 74 D N -1.310 119.312 120.400 0.371 0.000 2.097 74 D HA -0.217 4.414 4.640 -0.014 0.000 0.195 74 D C 1.910 178.261 176.300 0.084 0.000 0.989 74 D CA 1.450 55.611 54.000 0.267 0.000 0.827 74 D CB -0.921 40.101 40.800 0.370 0.000 0.966 74 D HN 0.190 nan 8.370 nan 0.000 0.456 75 Y N -0.162 119.909 120.300 -0.381 0.000 2.145 75 Y HA -0.218 4.324 4.550 -0.014 0.000 0.286 75 Y C 2.075 177.607 175.900 -0.612 0.000 1.145 75 Y CA 1.663 59.240 58.100 -0.872 0.000 1.148 75 Y CB -0.358 37.233 38.460 -1.448 0.000 0.981 75 Y HN -0.079 nan 8.280 nan 0.000 0.507 76 F N -2.762 117.043 119.950 -0.243 0.000 2.317 76 F HA -0.083 4.436 4.527 -0.013 0.000 0.293 76 F C 1.132 176.571 175.800 -0.602 0.000 1.085 76 F CA 0.691 58.357 58.000 -0.558 0.000 1.390 76 F CB -0.076 38.333 39.000 -0.986 0.000 1.077 76 F HN 0.028 nan 8.300 nan 0.000 0.517 77 Y N -1.573 118.859 120.300 0.221 0.000 2.678 77 Y HA 0.096 4.637 4.550 -0.014 0.000 0.274 77 Y C 1.696 177.638 175.900 0.069 0.000 1.114 77 Y CA -0.189 57.983 58.100 0.121 0.000 1.274 77 Y CB -0.495 38.006 38.460 0.067 0.000 1.438 77 Y HN -0.188 nan 8.280 nan 0.000 0.493 78 D N -0.407 120.135 120.400 0.237 0.000 2.327 78 D HA 0.007 4.639 4.640 -0.014 0.000 0.205 78 D C 1.262 177.622 176.300 0.099 0.000 0.989 78 D CA 0.881 54.976 54.000 0.158 0.000 0.873 78 D CB 0.440 41.347 40.800 0.179 0.000 0.955 78 D HN 0.480 nan 8.370 nan 0.000 0.515 79 Q N -0.525 119.320 119.800 0.075 0.000 2.527 79 Q HA 0.337 4.669 4.340 -0.014 0.000 0.252 79 Q C 0.643 176.626 176.000 -0.028 0.000 0.827 79 Q CA 0.364 56.188 55.803 0.034 0.000 0.979 79 Q CB 2.113 30.890 28.738 0.065 0.000 1.248 79 Q HN 0.137 nan 8.270 nan 0.000 0.578 80 G N 0.868 109.597 108.800 -0.118 0.000 2.733 80 G HA2 -0.163 3.789 3.960 -0.014 0.000 0.686 80 G HA3 -0.163 3.789 3.960 -0.014 0.000 0.686 80 G C 0.465 175.141 174.900 -0.372 0.000 1.373 80 G CA -0.199 44.755 45.100 -0.242 0.000 0.838 80 G HN 0.314 nan 8.290 nan 0.000 0.588 81 A N 0.051 122.519 122.820 -0.587 0.000 1.865 81 A HA -0.042 4.270 4.320 -0.014 0.000 0.217 81 A C 2.175 179.586 177.584 -0.287 0.000 1.191 81 A CA 2.537 54.148 52.037 -0.709 0.000 0.623 81 A CB -0.576 18.097 19.000 -0.546 0.000 0.826 81 A HN 1.162 nan 8.150 nan 0.000 0.444 82 E N -0.772 119.387 120.200 -0.069 0.000 2.038 82 E HA -0.277 4.065 4.350 -0.014 0.000 0.195 82 E C 2.023 178.670 176.600 0.078 0.000 1.000 82 E CA 1.630 58.086 56.400 0.092 0.000 0.803 82 E CB -0.117 29.686 29.700 0.173 0.000 0.750 82 E HN 0.588 nan 8.360 nan 0.000 0.448 83 E N -0.114 120.101 120.200 0.026 0.000 2.208 83 E HA -0.144 4.197 4.350 -0.014 0.000 0.193 83 E C 1.679 178.276 176.600 -0.005 0.000 0.988 83 E CA 0.675 57.089 56.400 0.022 0.000 0.828 83 E CB -0.483 29.224 29.700 0.013 0.000 0.763 83 E HN 0.354 nan 8.360 nan 0.000 0.478 84 F N -0.080 119.729 119.950 -0.234 0.000 2.091 84 F HA -0.218 4.301 4.527 -0.013 0.000 0.299 84 F C 1.501 177.132 175.800 -0.280 0.000 1.103 84 F CA 1.715 59.515 58.000 -0.334 0.000 1.228 84 F CB -0.340 38.321 39.000 -0.565 0.000 0.984 84 F HN 0.061 nan 8.300 nan 0.000 0.477 85 F N 0.672 120.658 119.950 0.059 0.000 2.187 85 F HA -0.006 4.513 4.527 -0.014 0.000 0.295 85 F C 2.328 178.166 175.800 0.064 0.000 1.091 85 F CA 1.278 59.319 58.000 0.068 0.000 1.308 85 F CB -0.956 38.084 39.000 0.067 0.000 1.030 85 F HN -0.153 nan 8.300 nan 0.000 0.487 86 K N 0.287 120.807 120.400 0.200 0.000 2.057 86 K HA -0.130 4.181 4.320 -0.014 0.000 0.206 86 K C 2.300 178.908 176.600 0.013 0.000 1.050 86 K CA 1.616 57.978 56.287 0.126 0.000 0.935 86 K CB -0.460 32.104 32.500 0.105 0.000 0.715 86 K HN 0.294 nan 8.250 nan 0.000 0.439 87 S N 1.277 116.939 115.700 -0.064 0.000 2.383 87 S HA -0.183 4.278 4.470 -0.014 0.000 0.229 87 S C 2.000 176.431 174.600 -0.283 0.000 1.030 87 S CA 1.062 59.171 58.200 -0.151 0.000 1.002 87 S CB -0.259 62.843 63.200 -0.163 0.000 0.829 87 S HN 0.253 nan 8.310 nan 0.000 0.467 88 R N 0.544 120.821 120.500 -0.371 0.000 2.119 88 R HA 0.306 4.637 4.340 -0.014 0.000 0.222 88 R C 2.335 178.319 176.300 -0.527 0.000 1.088 88 R CA 1.169 56.834 56.100 -0.724 0.000 0.984 88 R CB -0.476 29.275 30.300 -0.916 0.000 0.884 88 R HN 0.439 nan 8.270 nan 0.000 0.447 89 I N 0.693 121.233 120.570 -0.050 0.000 2.163 89 I HA -0.331 3.831 4.170 -0.014 0.000 0.243 89 I C 2.368 178.493 176.117 0.014 0.000 1.085 89 I CA 1.517 62.906 61.300 0.148 0.000 1.347 89 I CB -0.226 37.907 38.000 0.221 0.000 1.044 89 I HN 0.164 nan 8.210 nan 0.000 0.408 90 R N 0.627 121.092 120.500 -0.059 0.000 2.070 90 R HA -0.199 4.133 4.340 -0.014 0.000 0.233 90 R C 2.364 178.585 176.300 -0.132 0.000 1.137 90 R CA 1.420 57.479 56.100 -0.069 0.000 0.945 90 R CB -0.424 29.835 30.300 -0.068 0.000 0.845 90 R HN 0.307 nan 8.270 nan 0.000 0.430 91 K N 0.207 120.432 120.400 -0.292 0.000 2.032 91 K HA -0.183 4.128 4.320 -0.014 0.000 0.209 91 K C 1.445 177.893 176.600 -0.254 0.000 1.048 91 K CA 1.614 57.678 56.287 -0.372 0.000 0.927 91 K CB -0.039 32.069 32.500 -0.653 0.000 0.712 91 K HN 0.149 nan 8.250 nan 0.000 0.441 92 Y N 0.223 120.444 120.300 -0.132 0.000 2.511 92 Y HA 0.118 4.659 4.550 -0.014 0.000 0.279 92 Y C 0.468 176.368 175.900 0.001 0.000 1.157 92 Y CA -0.081 57.967 58.100 -0.086 0.000 1.300 92 Y CB -0.431 37.942 38.460 -0.146 0.000 1.052 92 Y HN 0.212 nan 8.280 nan 0.000 0.529 93 N N 0.742 119.518 118.700 0.127 0.000 2.725 93 N HA -0.222 4.510 4.740 -0.014 0.000 0.251 93 N C -0.825 174.795 175.510 0.183 0.000 1.031 93 N CA 0.946 54.071 53.050 0.124 0.000 0.720 93 N CB -1.025 37.520 38.487 0.096 0.000 0.930 93 N HN 0.210 nan 8.380 nan 0.000 0.543 94 S N -1.730 114.111 115.700 0.234 0.000 2.548 94 S HA 0.470 4.932 4.470 -0.014 0.000 0.278 94 S C 0.710 175.489 174.600 0.298 0.000 1.150 94 S CA 0.057 58.420 58.200 0.273 0.000 0.907 94 S CB 0.746 64.118 63.200 0.286 0.000 1.108 94 S HN 0.401 nan 8.310 nan 0.000 0.459 95 T N 0.469 115.145 114.554 0.203 0.000 3.144 95 T HA 0.357 4.699 4.350 -0.014 0.000 0.249 95 T C 0.126 174.781 174.700 -0.074 0.000 1.089 95 T CA -0.019 62.156 62.100 0.125 0.000 0.989 95 T CB -0.199 68.746 68.868 0.127 0.000 0.992 95 T HN 0.350 nan 8.240 nan 0.000 0.540 96 V N 2.612 122.419 119.914 -0.179 0.000 2.483 96 V HA 0.705 4.817 4.120 -0.014 0.000 0.297 96 V C -1.072 174.804 176.094 -0.363 0.000 1.027 96 V CA -1.182 60.824 62.300 -0.490 0.000 0.855 96 V CB 0.969 32.198 31.823 -0.989 0.000 0.995 96 V HN 0.606 nan 8.190 nan 0.000 0.424 97 Y N 2.184 122.340 120.300 -0.241 0.000 2.677 97 Y HA 0.715 5.256 4.550 -0.014 0.000 0.334 97 Y C -0.694 175.109 175.900 -0.162 0.000 1.196 97 Y CA -1.762 56.195 58.100 -0.238 0.000 1.059 97 Y CB 1.126 39.483 38.460 -0.172 0.000 1.315 97 Y HN 0.456 nan 8.280 nan 0.000 0.455 98 R N 1.485 121.984 120.500 -0.003 0.000 2.390 98 R HA 0.711 5.042 4.340 -0.014 0.000 0.291 98 R C -1.232 175.111 176.300 0.071 0.000 1.070 98 R CA -0.864 55.197 56.100 -0.065 0.000 1.014 98 R CB 1.719 31.722 30.300 -0.495 0.000 1.007 98 R HN 0.660 nan 8.270 nan 0.000 0.466 99 V N 2.547 122.640 119.914 0.299 0.000 3.147 99 V HA 0.218 4.329 4.120 -0.014 0.000 0.299 99 V C -1.372 175.006 176.094 0.473 0.000 1.302 99 V CA -0.920 61.605 62.300 0.375 0.000 1.015 99 V CB 2.796 34.910 31.823 0.485 0.000 1.086 99 V HN 0.853 nan 8.190 nan 0.000 0.437 100 N N 5.066 123.997 118.700 0.385 0.000 2.499 100 N HA 0.565 5.296 4.740 -0.014 0.000 0.281 100 N C -0.652 174.909 175.510 0.086 0.000 1.098 100 N CA -0.454 52.715 53.050 0.198 0.000 0.979 100 N CB 0.787 39.349 38.487 0.124 0.000 1.121 100 N HN 0.504 nan 8.380 nan 0.000 0.466 101 M N 2.172 121.740 119.600 -0.053 0.000 2.508 101 M HA 0.474 4.945 4.480 -0.014 0.000 0.327 101 M C -2.318 173.804 176.300 -0.296 0.000 1.160 101 M CA -2.548 52.606 55.300 -0.243 0.000 0.980 101 M CB 1.048 33.517 32.600 -0.220 0.000 1.693 101 M HN 0.263 nan 8.290 nan 0.000 0.452 102 P HA 0.184 nan 4.420 nan 0.000 0.270 102 P C -2.017 175.161 177.300 -0.204 0.000 1.223 102 P CA -0.634 62.248 63.100 -0.363 0.000 0.785 102 P CB -0.038 31.341 31.700 -0.534 0.000 0.923 103 P HA 0.034 nan 4.420 nan 0.000 0.245 103 P C 0.929 178.134 177.300 -0.158 0.000 1.199 103 P CA 0.780 63.775 63.100 -0.174 0.000 0.807 103 P CB -0.029 31.511 31.700 -0.267 0.000 1.002 104 G N 1.340 110.048 108.800 -0.152 0.000 2.652 104 G HA2 -0.198 3.754 3.960 -0.014 0.000 0.318 104 G HA3 -0.198 3.754 3.960 -0.014 0.000 0.318 104 G C 0.833 175.614 174.900 -0.198 0.000 1.295 104 G CA 1.542 46.545 45.100 -0.162 0.000 0.999 104 G HN 0.641 nan 8.290 nan 0.000 0.548 105 A N -2.778 119.878 122.820 -0.273 0.000 5.483 105 A HA -0.099 4.212 4.320 -0.014 0.000 0.309 105 A C 1.010 178.284 177.584 -0.517 0.000 1.898 105 A CA 2.920 54.693 52.037 -0.439 0.000 0.716 105 A CB -1.302 17.508 19.000 -0.317 0.000 1.309 105 A HN 1.884 nan 8.150 nan 0.000 0.380 106 F N 0.163 119.934 119.950 -0.299 0.000 2.639 106 F HA 0.438 4.960 4.527 -0.007 0.000 0.300 106 F C 1.571 177.283 175.800 -0.147 0.000 1.109 106 F CA 0.593 58.433 58.000 -0.267 0.000 1.335 106 F CB 0.107 38.806 39.000 -0.502 0.000 1.014 106 F HN 0.345 nan 8.300 nan 0.000 0.537 107 I N -0.874 119.687 120.570 -0.014 0.000 3.194 107 I HA 0.226 4.388 4.170 -0.014 0.000 0.271 107 I C 1.137 177.256 176.117 0.004 0.000 1.150 107 I CA 0.106 61.392 61.300 -0.024 0.000 1.440 107 I CB 0.013 37.906 38.000 -0.177 0.000 1.276 107 I HN -0.049 nan 8.210 nan 0.000 0.457 108 A N 0.802 123.601 122.820 -0.035 0.000 2.304 108 A HA 0.266 4.578 4.320 -0.014 0.000 0.323 108 A C 0.930 178.498 177.584 -0.028 0.000 1.195 108 A CA -0.425 51.615 52.037 0.004 0.000 0.826 108 A CB 1.056 20.049 19.000 -0.012 0.000 1.184 108 A HN 0.309 nan 8.150 nan 0.000 0.496 109 E N 1.606 121.799 120.200 -0.011 0.000 2.106 109 E HA -0.160 4.182 4.350 -0.014 0.000 0.192 109 E C -0.061 176.504 176.600 -0.059 0.000 0.984 109 E CA 0.947 57.331 56.400 -0.027 0.000 0.806 109 E CB 0.086 29.778 29.700 -0.015 0.000 0.750 109 E HN 0.618 nan 8.360 nan 0.000 0.458 110 N N -0.578 118.082 118.700 -0.067 0.000 2.533 110 N HA 0.127 4.859 4.740 -0.014 0.000 0.289 110 N C -2.438 173.007 175.510 -0.108 0.000 1.103 110 N CA -1.636 51.355 53.050 -0.099 0.000 0.877 110 N CB 1.986 40.417 38.487 -0.093 0.000 1.419 110 N HN -0.130 nan 8.380 nan 0.000 0.517 111 P HA 0.067 nan 4.420 nan 0.000 0.249 111 P C -0.494 176.725 177.300 -0.136 0.000 1.229 111 P CA 0.343 63.372 63.100 -0.119 0.000 0.788 111 P CB 0.509 32.133 31.700 -0.126 0.000 1.072 112 Q N 1.004 120.649 119.800 -0.259 0.000 2.295 112 Q HA 0.362 4.694 4.340 -0.014 0.000 0.259 112 Q C 0.205 176.129 176.000 -0.128 0.000 0.976 112 Q CA -0.301 55.222 55.803 -0.467 0.000 0.923 112 Q CB 1.583 29.708 28.738 -1.021 0.000 1.185 112 Q HN 0.043 nan 8.270 nan 0.000 0.410 113 V N -0.494 119.484 119.914 0.107 0.000 3.141 113 V HA 0.681 4.793 4.120 -0.014 0.000 0.312 113 V C -0.609 175.622 176.094 0.228 0.000 1.157 113 V CA -0.995 61.403 62.300 0.163 0.000 1.041 113 V CB 2.106 34.025 31.823 0.161 0.000 1.071 113 V HN 0.397 nan 8.190 nan 0.000 0.441 114 V N 2.249 122.238 119.914 0.126 0.000 2.347 114 V HA 0.773 4.884 4.120 -0.014 0.000 0.280 114 V C 0.714 176.794 176.094 -0.024 0.000 1.021 114 V CA 0.161 62.482 62.300 0.035 0.000 0.847 114 V CB 0.938 32.750 31.823 -0.018 0.000 0.990 114 V HN 1.350 nan 8.190 nan 0.000 0.444 115 A N 6.716 129.477 122.820 -0.098 0.000 2.331 115 A HA 0.806 5.118 4.320 -0.014 0.000 0.283 115 A C -0.521 176.869 177.584 -0.322 0.000 1.142 115 A CA -0.377 51.570 52.037 -0.149 0.000 0.812 115 A CB 0.326 19.192 19.000 -0.223 0.000 1.074 115 A HN 0.821 nan 8.150 nan 0.000 0.497 116 L N 3.238 124.283 121.223 -0.296 0.000 2.316 116 L HA 0.408 4.740 4.340 -0.014 0.000 0.280 116 L C -0.467 176.311 176.870 -0.153 0.000 1.006 116 L CA -0.052 54.637 54.840 -0.252 0.000 0.836 116 L CB 1.092 42.987 42.059 -0.274 0.000 1.221 116 L HN 0.685 nan 8.230 nan 0.000 0.418 117 L N 2.995 124.152 121.223 -0.111 0.000 3.288 117 L HA 0.311 4.643 4.340 -0.014 0.000 0.293 117 L C -0.820 176.076 176.870 0.043 0.000 1.294 117 L CA -0.245 54.574 54.840 -0.035 0.000 1.006 117 L CB 0.226 42.250 42.059 -0.058 0.000 1.407 117 L HN 0.668 nan 8.230 nan 0.000 0.592 118 D N -2.821 117.610 120.400 0.051 0.000 2.583 118 D HA 0.384 5.016 4.640 -0.014 0.000 0.248 118 D C 0.831 177.165 176.300 0.057 0.000 1.209 118 D CA -0.514 53.539 54.000 0.087 0.000 0.848 118 D CB 1.317 42.192 40.800 0.125 0.000 1.431 118 D HN -0.095 nan 8.370 nan 0.000 0.436 119 G N -0.592 108.259 108.800 0.085 0.000 2.813 119 G HA2 -0.128 3.824 3.960 -0.014 0.000 0.209 119 G HA3 -0.128 3.824 3.960 -0.014 0.000 0.209 119 G C 1.041 175.962 174.900 0.035 0.000 1.150 119 G CA 0.367 45.506 45.100 0.064 0.000 0.785 119 G HN 0.465 nan 8.290 nan 0.000 0.535 120 K N 0.896 121.216 120.400 -0.132 0.000 2.128 120 K HA -0.020 4.292 4.320 -0.014 0.000 0.202 120 K C 2.720 179.260 176.600 -0.100 0.000 1.050 120 K CA 1.321 57.501 56.287 -0.178 0.000 0.966 120 K CB 0.010 32.230 32.500 -0.466 0.000 0.759 120 K HN 0.316 nan 8.250 nan 0.000 0.454 121 S N -0.093 115.547 115.700 -0.100 0.000 2.406 121 S HA -0.091 4.370 4.470 -0.014 0.000 0.224 121 S C 1.906 176.451 174.600 -0.092 0.000 1.030 121 S CA 0.258 58.412 58.200 -0.077 0.000 0.958 121 S CB -0.680 62.476 63.200 -0.073 0.000 0.811 121 S HN 0.364 nan 8.310 nan 0.000 0.489 122 F N 4.063 123.880 119.950 -0.221 0.000 2.087 122 F HA -0.008 4.511 4.527 -0.014 0.000 0.299 122 F C -1.208 174.289 175.800 -0.505 0.000 1.100 122 F CA 1.399 59.212 58.000 -0.311 0.000 1.226 122 F CB -1.115 37.738 39.000 -0.245 0.000 0.983 122 F HN 0.232 nan 8.300 nan 0.000 0.479 123 P HA -0.153 nan 4.420 nan 0.000 0.226 123 P C 1.880 178.868 177.300 -0.521 0.000 1.146 123 P CA 0.943 63.681 63.100 -0.602 0.000 0.773 123 P CB -0.167 31.482 31.700 -0.084 0.000 0.772 124 V N -0.515 119.188 119.914 -0.351 0.000 2.568 124 V HA -0.209 3.903 4.120 -0.014 0.000 0.253 124 V C 1.853 177.770 176.094 -0.296 0.000 1.072 124 V CA 1.556 63.711 62.300 -0.242 0.000 1.084 124 V CB -0.947 30.770 31.823 -0.176 0.000 0.676 124 V HN 0.072 nan 8.190 nan 0.000 0.469 125 L N -0.989 119.917 121.223 -0.529 0.000 2.456 125 L HA -0.063 4.268 4.340 -0.014 0.000 0.224 125 L C 1.956 178.730 176.870 -0.159 0.000 1.148 125 L CA 0.919 55.492 54.840 -0.444 0.000 0.825 125 L CB -0.465 41.161 42.059 -0.721 0.000 0.937 125 L HN 0.338 nan 8.230 nan 0.000 0.450 126 F N -1.463 118.446 119.950 -0.068 0.000 2.698 126 F HA 0.090 4.608 4.527 -0.014 0.000 0.295 126 F C 1.148 176.933 175.800 -0.026 0.000 1.124 126 F CA -0.670 57.313 58.000 -0.028 0.000 1.426 126 F CB -0.454 38.546 39.000 -0.001 0.000 1.120 126 F HN -0.068 nan 8.300 nan 0.000 0.583 127 D N 0.901 121.366 120.400 0.109 0.000 2.393 127 D HA 0.092 4.724 4.640 -0.014 0.000 0.232 127 D C 1.121 177.439 176.300 0.030 0.000 1.192 127 D CA 0.227 54.265 54.000 0.063 0.000 0.882 127 D CB 1.319 42.133 40.800 0.023 0.000 1.038 127 D HN -0.061 nan 8.370 nan 0.000 0.499 128 V N 3.663 123.597 119.914 0.033 0.000 3.141 128 V HA -0.119 3.993 4.120 -0.014 0.000 0.265 128 V C 1.234 177.328 176.094 -0.001 0.000 1.126 128 V CA 1.117 63.422 62.300 0.009 0.000 1.141 128 V CB -0.071 31.752 31.823 -0.000 0.000 0.743 128 V HN 0.483 nan 8.190 nan 0.000 0.492 129 D N -0.436 119.967 120.400 0.004 0.000 2.323 129 D HA -0.021 4.611 4.640 -0.014 0.000 0.209 129 D C 2.038 178.336 176.300 -0.004 0.000 0.973 129 D CA 0.723 54.723 54.000 0.000 0.000 0.874 129 D CB 0.239 41.042 40.800 0.005 0.000 0.930 129 D HN 0.432 nan 8.370 nan 0.000 0.521 130 K N -0.134 120.262 120.400 -0.007 0.000 2.350 130 K HA 0.117 4.429 4.320 -0.014 0.000 0.196 130 K C 0.618 177.207 176.600 -0.019 0.000 1.084 130 K CA 0.209 56.487 56.287 -0.015 0.000 0.967 130 K CB 1.514 34.000 32.500 -0.023 0.000 0.950 130 K HN -0.010 nan 8.250 nan 0.000 0.512 131 V N -0.534 119.368 119.914 -0.020 0.000 2.680 131 V HA 0.414 4.525 4.120 -0.014 0.000 0.309 131 V C -0.794 175.293 176.094 -0.012 0.000 1.052 131 V CA -1.068 61.221 62.300 -0.019 0.000 0.908 131 V CB 2.010 33.814 31.823 -0.032 0.000 1.001 131 V HN 0.067 nan 8.190 nan 0.000 0.431 132 E N 2.618 122.813 120.200 -0.008 0.000 2.283 132 E HA 0.373 4.715 4.350 -0.014 0.000 0.278 132 E C -0.533 176.067 176.600 -0.002 0.000 1.027 132 E CA -0.684 55.710 56.400 -0.010 0.000 0.843 132 E CB 0.968 30.663 29.700 -0.008 0.000 1.062 132 E HN 0.660 nan 8.360 nan 0.000 0.401 133 K N 4.077 124.471 120.400 -0.011 0.000 3.167 133 K HA 0.171 4.482 4.320 -0.014 0.000 0.208 133 K C -0.731 175.870 176.600 0.002 0.000 1.159 133 K CA -0.215 56.073 56.287 0.002 0.000 1.018 133 K CB 0.523 33.019 32.500 -0.007 0.000 0.927 133 K HN 0.310 nan 8.250 nan 0.000 0.476 134 K N 1.558 121.963 120.400 0.008 0.000 2.265 134 K HA 0.104 4.416 4.320 -0.014 0.000 0.267 134 K C -0.721 175.899 176.600 0.034 0.000 0.994 134 K CA -0.109 56.189 56.287 0.018 0.000 0.860 134 K CB 0.676 33.176 32.500 0.001 0.000 1.099 134 K HN 0.121 nan 8.250 nan 0.000 0.448 135 D N 2.838 123.291 120.400 0.089 0.000 2.911 135 D HA -0.160 4.472 4.640 -0.014 0.000 0.227 135 D C 0.019 176.364 176.300 0.074 0.000 1.164 135 D CA 1.310 55.371 54.000 0.102 0.000 0.782 135 D CB -0.916 39.870 40.800 -0.023 0.000 1.094 135 D HN 0.496 nan 8.370 nan 0.000 0.425 136 L N -3.523 117.743 121.223 0.072 0.000 3.267 136 L HA 0.386 4.717 4.340 -0.014 0.000 0.289 136 L C 1.451 178.309 176.870 -0.020 0.000 1.260 136 L CA -0.394 54.428 54.840 -0.030 0.000 1.034 136 L CB -0.434 41.608 42.059 -0.027 0.000 1.413 136 L HN -0.007 nan 8.230 nan 0.000 0.594 137 L N 1.386 122.608 121.223 -0.001 0.000 2.051 137 L HA -0.168 4.164 4.340 -0.014 0.000 0.214 137 L C 2.188 179.083 176.870 0.042 0.000 1.076 137 L CA 2.810 57.617 54.840 -0.056 0.000 0.758 137 L CB -0.482 41.317 42.059 -0.433 0.000 0.890 137 L HN 0.706 nan 8.230 nan 0.000 0.433 138 T N -3.898 110.634 114.554 -0.036 0.000 3.105 138 T HA 0.611 4.953 4.350 -0.014 0.000 0.253 138 T C 0.908 175.475 174.700 -0.220 0.000 1.047 138 T CA 0.208 62.273 62.100 -0.059 0.000 0.944 138 T CB 0.144 68.878 68.868 -0.222 0.000 1.016 138 T HN 0.769 nan 8.240 nan 0.000 0.544 139 G N 2.079 110.570 108.800 -0.514 0.000 2.594 139 G HA2 -0.209 3.742 3.960 -0.014 0.000 0.217 139 G HA3 -0.209 3.742 3.960 -0.014 0.000 0.217 139 G C 0.775 175.253 174.900 -0.704 0.000 1.163 139 G CA 0.397 44.712 45.100 -1.309 0.000 1.074 139 G HN 0.871 nan 8.290 nan 0.000 0.589 140 T N -0.758 113.550 114.554 -0.410 0.000 3.169 140 T HA 0.498 4.840 4.350 -0.014 0.000 0.250 140 T C 0.507 175.214 174.700 0.012 0.000 1.111 140 T CA 1.509 63.523 62.100 -0.144 0.000 1.010 140 T CB -0.463 68.367 68.868 -0.064 0.000 0.984 140 T HN 1.672 nan 8.240 nan 0.000 0.537 141 Y N -0.740 119.476 120.300 -0.140 0.000 2.609 141 Y HA 0.772 5.314 4.550 -0.014 0.000 0.342 141 Y C -0.931 174.933 175.900 -0.060 0.000 1.058 141 Y CA -2.178 55.872 58.100 -0.083 0.000 1.055 141 Y CB 1.777 40.198 38.460 -0.066 0.000 1.292 141 Y HN 0.029 nan 8.280 nan 0.000 0.476 142 M N 3.969 123.398 119.600 -0.285 0.000 2.326 142 M HA 0.579 5.051 4.480 -0.014 0.000 0.306 142 M C -2.939 173.231 176.300 -0.217 0.000 1.054 142 M CA -1.990 53.065 55.300 -0.409 0.000 0.922 142 M CB 2.152 34.555 32.600 -0.327 0.000 1.632 142 M HN 0.574 nan 8.290 nan 0.000 0.436 143 P HA 0.036 nan 4.420 nan 0.000 0.266 143 P C -0.858 176.399 177.300 -0.073 0.000 1.195 143 P CA 0.014 63.121 63.100 0.011 0.000 0.768 143 P CB 0.637 32.363 31.700 0.043 0.000 0.838 144 S N 1.157 116.867 115.700 0.018 0.000 2.558 144 S HA -0.016 4.446 4.470 -0.014 0.000 0.293 144 S C 1.538 176.096 174.600 -0.069 0.000 1.292 144 S CA 0.422 58.610 58.200 -0.020 0.000 1.063 144 S CB -0.258 62.963 63.200 0.034 0.000 0.831 144 S HN 0.637 nan 8.310 nan 0.000 0.499 145 T N 1.914 116.398 114.554 -0.117 0.000 3.025 145 T HA -0.046 4.296 4.350 -0.014 0.000 0.270 145 T C 1.199 175.834 174.700 -0.109 0.000 1.126 145 T CA 1.233 63.255 62.100 -0.131 0.000 1.105 145 T CB -0.406 68.367 68.868 -0.158 0.000 0.884 145 T HN 0.804 nan 8.240 nan 0.000 0.522 146 E N 0.872 121.025 120.200 -0.079 0.000 2.265 146 E HA -0.000 4.341 4.350 -0.014 0.000 0.196 146 E C 1.755 178.301 176.600 -0.091 0.000 0.996 146 E CA 0.724 57.076 56.400 -0.080 0.000 0.832 146 E CB -0.327 29.352 29.700 -0.034 0.000 0.756 146 E HN 0.555 nan 8.360 nan 0.000 0.491 147 L N 0.258 121.472 121.223 -0.016 0.000 2.492 147 L HA -0.017 4.314 4.340 -0.014 0.000 0.223 147 L C 1.449 178.325 176.870 0.010 0.000 1.132 147 L CA 0.874 55.764 54.840 0.083 0.000 0.850 147 L CB 0.137 42.330 42.059 0.223 0.000 0.966 147 L HN 0.113 nan 8.230 nan 0.000 0.454 148 T N -4.270 110.245 114.554 -0.065 0.000 3.533 148 T HA 0.422 4.764 4.350 -0.014 0.000 0.275 148 T C 1.004 175.592 174.700 -0.186 0.000 1.000 148 T CA 0.059 62.179 62.100 0.033 0.000 1.015 148 T CB 0.654 69.654 68.868 0.220 0.000 1.153 148 T HN 0.262 nan 8.240 nan 0.000 0.504 149 G N 0.567 109.137 108.800 -0.383 0.000 2.168 149 G HA2 0.061 4.013 3.960 -0.014 0.000 0.257 149 G HA3 0.061 4.013 3.960 -0.014 0.000 0.257 149 G C 1.192 175.883 174.900 -0.348 0.000 0.997 149 G CA 0.513 45.314 45.100 -0.498 0.000 0.708 149 G HN 2.019 nan 8.290 nan 0.000 0.520 150 G N -2.630 106.003 108.800 -0.278 0.000 2.176 150 G HA2 -0.243 3.709 3.960 -0.014 0.000 0.253 150 G HA3 -0.243 3.709 3.960 -0.014 0.000 0.253 150 G C 0.261 174.915 174.900 -0.411 0.000 0.979 150 G CA 0.744 45.649 45.100 -0.325 0.000 0.641 150 G HN 1.267 nan 8.290 nan 0.000 0.530 151 Y N 0.369 120.546 120.300 -0.205 0.000 2.352 151 Y HA 0.641 5.183 4.550 -0.013 0.000 0.326 151 Y C 1.261 177.080 175.900 -0.135 0.000 1.166 151 Y CA -0.830 57.187 58.100 -0.140 0.000 1.182 151 Y CB 0.914 39.307 38.460 -0.112 0.000 1.216 151 Y HN 0.025 nan 8.280 nan 0.000 0.474 152 R N 3.193 123.720 120.500 0.046 0.000 2.248 152 R HA 0.248 4.580 4.340 -0.014 0.000 0.337 152 R C -0.605 175.723 176.300 0.047 0.000 1.085 152 R CA -0.382 55.705 56.100 -0.021 0.000 0.934 152 R CB 0.090 30.369 30.300 -0.034 0.000 1.034 152 R HN 0.464 nan 8.270 nan 0.000 0.465 153 I N 3.393 123.974 120.570 0.018 0.000 2.882 153 I HA -0.138 4.024 4.170 -0.014 0.000 0.286 153 I C 1.909 177.981 176.117 -0.074 0.000 1.139 153 I CA 0.014 61.261 61.300 -0.088 0.000 1.379 153 I CB 0.376 38.111 38.000 -0.441 0.000 1.410 153 I HN 0.574 nan 8.210 nan 0.000 0.594 154 L N 4.150 125.303 121.223 -0.117 0.000 2.021 154 L HA -0.257 4.075 4.340 -0.014 0.000 0.215 154 L C 2.350 179.179 176.870 -0.069 0.000 1.074 154 L CA 2.049 56.844 54.840 -0.075 0.000 0.760 154 L CB -0.706 41.286 42.059 -0.111 0.000 0.889 154 L HN 0.703 nan 8.230 nan 0.000 0.433 155 S N -1.621 113.949 115.700 -0.217 0.000 2.440 155 S HA -0.168 4.294 4.470 -0.014 0.000 0.238 155 S C 1.447 175.836 174.600 -0.352 0.000 1.010 155 S CA 1.369 59.409 58.200 -0.268 0.000 0.972 155 S CB -0.486 62.508 63.200 -0.343 0.000 0.774 155 S HN 0.640 nan 8.310 nan 0.000 0.501 156 Y N 0.680 120.908 120.300 -0.121 0.000 2.466 156 Y HA 0.361 4.903 4.550 -0.013 0.000 0.272 156 Y C 0.525 176.395 175.900 -0.050 0.000 1.169 156 Y CA -0.235 57.808 58.100 -0.094 0.000 1.285 156 Y CB -0.068 38.307 38.460 -0.142 0.000 1.078 156 Y HN 0.102 nan 8.280 nan 0.000 0.523 157 L N 0.805 122.091 121.223 0.104 0.000 2.326 157 L HA 0.224 4.556 4.340 -0.014 0.000 0.278 157 L C -0.146 176.725 176.870 0.003 0.000 1.092 157 L CA -0.577 54.314 54.840 0.084 0.000 0.810 157 L CB 0.871 43.011 42.059 0.135 0.000 1.153 157 L HN 0.037 nan 8.230 nan 0.000 0.439 158 D N 3.517 123.888 120.400 -0.048 0.000 2.341 158 D HA 0.133 4.764 4.640 -0.014 0.000 0.245 158 D C -1.722 174.404 176.300 -0.290 0.000 1.106 158 D CA -1.294 52.622 54.000 -0.139 0.000 0.905 158 D CB 1.420 42.176 40.800 -0.074 0.000 1.202 158 D HN 0.236 nan 8.370 nan 0.000 0.426 159 P HA -0.103 nan 4.420 nan 0.000 0.228 159 P C 0.778 177.989 177.300 -0.148 0.000 1.151 159 P CA 0.791 63.580 63.100 -0.519 0.000 0.770 159 P CB 0.009 31.493 31.700 -0.360 0.000 0.786 160 S N -1.748 113.894 115.700 -0.096 0.000 2.515 160 S HA -0.050 4.411 4.470 -0.014 0.000 0.231 160 S C 0.688 175.284 174.600 -0.006 0.000 0.987 160 S CA 0.270 58.451 58.200 -0.033 0.000 0.936 160 S CB -0.790 62.393 63.200 -0.028 0.000 0.766 160 S HN 0.217 nan 8.310 nan 0.000 0.528 161 E N 2.256 122.457 120.200 0.001 0.000 2.229 161 E HA 0.213 4.554 4.350 -0.014 0.000 0.283 161 E C -1.951 174.689 176.600 0.067 0.000 1.030 161 E CA -2.387 54.033 56.400 0.034 0.000 0.836 161 E CB 1.064 30.788 29.700 0.041 0.000 1.068 161 E HN 0.142 nan 8.360 nan 0.000 0.401 162 P HA -0.207 nan 4.420 nan 0.000 0.216 162 P C 0.773 178.105 177.300 0.053 0.000 1.150 162 P CA 1.362 64.491 63.100 0.049 0.000 0.843 162 P CB 0.248 31.967 31.700 0.032 0.000 0.787 163 K N -1.792 118.639 120.400 0.053 0.000 2.365 163 K HA -0.160 4.151 4.320 -0.014 0.000 0.199 163 K C 2.172 178.790 176.600 0.029 0.000 1.045 163 K CA 0.549 56.856 56.287 0.033 0.000 0.962 163 K CB -0.492 32.029 32.500 0.036 0.000 0.759 163 K HN 0.340 nan 8.250 nan 0.000 0.469 164 H N 1.615 120.674 119.070 -0.018 0.000 2.319 164 H HA -0.176 4.372 4.556 -0.014 0.000 0.299 164 H C 1.932 177.234 175.328 -0.043 0.000 1.092 164 H CA 1.944 57.973 56.048 -0.031 0.000 1.302 164 H CB 0.302 30.052 29.762 -0.019 0.000 1.373 164 H HN 0.320 nan 8.280 nan 0.000 0.497 165 E N 0.627 120.838 120.200 0.019 0.000 2.051 165 E HA -0.164 4.178 4.350 -0.014 0.000 0.192 165 E C 2.306 178.851 176.600 -0.092 0.000 0.991 165 E CA 1.072 57.455 56.400 -0.028 0.000 0.799 165 E CB 0.088 29.823 29.700 0.059 0.000 0.748 165 E HN 0.446 nan 8.360 nan 0.000 0.449 166 K N 0.162 120.525 120.400 -0.062 0.000 2.026 166 K HA -0.136 4.176 4.320 -0.014 0.000 0.208 166 K C 2.341 178.872 176.600 -0.115 0.000 1.048 166 K CA 1.420 57.667 56.287 -0.067 0.000 0.929 166 K CB -0.158 32.317 32.500 -0.042 0.000 0.713 166 K HN 0.219 nan 8.250 nan 0.000 0.439 167 L N 0.872 122.006 121.223 -0.147 0.000 2.109 167 L HA -0.138 4.193 4.340 -0.014 0.000 0.207 167 L C 2.556 179.268 176.870 -0.264 0.000 1.086 167 L CA 1.077 55.815 54.840 -0.170 0.000 0.760 167 L CB -0.240 41.732 42.059 -0.146 0.000 0.910 167 L HN 0.138 nan 8.230 nan 0.000 0.437 168 K N 0.496 120.656 120.400 -0.401 0.000 2.097 168 K HA -0.148 4.163 4.320 -0.014 0.000 0.205 168 K C 1.787 177.970 176.600 -0.696 0.000 1.050 168 K CA 1.479 57.389 56.287 -0.628 0.000 0.938 168 K CB -0.003 32.044 32.500 -0.754 0.000 0.718 168 K HN 0.339 nan 8.250 nan 0.000 0.442 169 N N 0.402 118.905 118.700 -0.328 0.000 2.166 169 N HA -0.178 4.554 4.740 -0.014 0.000 0.186 169 N C 1.646 177.150 175.510 -0.010 0.000 1.019 169 N CA 0.730 53.744 53.050 -0.059 0.000 0.856 169 N CB -0.034 38.472 38.487 0.031 0.000 0.993 169 N HN 0.062 nan 8.380 nan 0.000 0.426 170 L N 1.196 122.371 121.223 -0.080 0.000 2.046 170 L HA -0.096 4.235 4.340 -0.014 0.000 0.208 170 L C 1.706 178.580 176.870 0.006 0.000 1.077 170 L CA 1.491 56.318 54.840 -0.022 0.000 0.747 170 L CB -0.397 41.625 42.059 -0.062 0.000 0.896 170 L HN 0.204 nan 8.230 nan 0.000 0.432 171 L N -1.991 119.155 121.223 -0.128 0.000 2.093 171 L HA -0.167 4.165 4.340 -0.014 0.000 0.208 171 L C 2.444 179.295 176.870 -0.032 0.000 1.085 171 L CA 0.706 55.463 54.840 -0.139 0.000 0.755 171 L CB -0.679 41.256 42.059 -0.206 0.000 0.904 171 L HN 0.186 nan 8.230 nan 0.000 0.435 172 F N -0.196 119.746 119.950 -0.013 0.000 2.126 172 F HA -0.261 4.258 4.527 -0.013 0.000 0.299 172 F C 2.414 178.217 175.800 0.005 0.000 1.096 172 F CA 1.061 59.059 58.000 -0.002 0.000 1.255 172 F CB -1.166 37.848 39.000 0.024 0.000 0.997 172 F HN -0.011 nan 8.300 nan 0.000 0.479 173 F N 0.348 120.366 119.950 0.113 0.000 2.102 173 F HA -0.187 4.331 4.527 -0.014 0.000 0.298 173 F C 2.306 178.084 175.800 -0.037 0.000 1.105 173 F CA 1.147 59.166 58.000 0.033 0.000 1.239 173 F CB -0.617 38.389 39.000 0.011 0.000 0.991 173 F HN -0.044 nan 8.300 nan 0.000 0.474 174 L N 0.495 121.705 121.223 -0.020 0.000 2.013 174 L HA -0.228 4.104 4.340 -0.014 0.000 0.212 174 L C 2.070 178.695 176.870 -0.407 0.000 1.073 174 L CA 1.977 56.664 54.840 -0.255 0.000 0.753 174 L CB -0.905 40.949 42.059 -0.342 0.000 0.890 174 L HN 0.270 nan 8.230 nan 0.000 0.432 175 L N -0.619 120.424 121.223 -0.301 0.000 2.056 175 L HA -0.196 4.135 4.340 -0.014 0.000 0.207 175 L C 2.667 179.481 176.870 -0.092 0.000 1.078 175 L CA 1.707 56.425 54.840 -0.202 0.000 0.749 175 L CB -0.634 41.393 42.059 -0.054 0.000 0.901 175 L HN 0.319 nan 8.230 nan 0.000 0.433 176 K N 0.321 120.644 120.400 -0.128 0.000 2.057 176 K HA -0.175 4.136 4.320 -0.014 0.000 0.206 176 K C 2.296 178.767 176.600 -0.214 0.000 1.050 176 K CA 1.635 57.845 56.287 -0.128 0.000 0.935 176 K CB -0.031 32.392 32.500 -0.127 0.000 0.715 176 K HN 0.327 nan 8.250 nan 0.000 0.439 177 S N -0.522 114.919 115.700 -0.432 0.000 2.447 177 S HA -0.029 4.432 4.470 -0.014 0.000 0.233 177 S C 1.558 176.047 174.600 -0.184 0.000 1.006 177 S CA 1.206 59.148 58.200 -0.429 0.000 0.957 177 S CB 0.081 62.822 63.200 -0.764 0.000 0.773 177 S HN 0.211 nan 8.310 nan 0.000 0.507 178 S N 1.891 117.524 115.700 -0.112 0.000 2.575 178 S HA 0.139 4.600 4.470 -0.014 0.000 0.215 178 S C 1.782 176.455 174.600 0.121 0.000 0.966 178 S CA 0.001 58.218 58.200 0.029 0.000 0.911 178 S CB -0.121 63.148 63.200 0.115 0.000 0.780 178 S HN 0.784 nan 8.310 nan 0.000 0.514 179 R N 2.388 122.938 120.500 0.083 0.000 2.127 179 R HA -0.057 4.275 4.340 -0.014 0.000 0.238 179 R C 0.928 177.309 176.300 0.135 0.000 1.134 179 R CA 1.968 58.148 56.100 0.133 0.000 0.975 179 R CB -0.670 29.674 30.300 0.072 0.000 0.865 179 R HN 0.379 nan 8.270 nan 0.000 0.447 180 N N -0.274 118.477 118.700 0.085 0.000 2.398 180 N HA 0.078 4.810 4.740 -0.014 0.000 0.188 180 N C 1.194 176.777 175.510 0.121 0.000 1.122 180 N CA -0.013 53.079 53.050 0.070 0.000 0.866 180 N CB 0.307 38.811 38.487 0.028 0.000 0.970 180 N HN 0.276 nan 8.380 nan 0.000 0.462 181 R N 0.008 120.605 120.500 0.162 0.000 2.237 181 R HA 0.242 4.574 4.340 -0.014 0.000 0.195 181 R C 1.596 178.081 176.300 0.309 0.000 0.956 181 R CA 0.120 56.335 56.100 0.192 0.000 1.029 181 R CB 0.173 30.556 30.300 0.138 0.000 0.972 181 R HN 0.208 nan 8.270 nan 0.000 0.493 182 I N 0.434 121.238 120.570 0.391 0.000 2.127 182 I HA -0.300 3.861 4.170 -0.014 0.000 0.241 182 I C 1.698 178.136 176.117 0.534 0.000 1.075 182 I CA 1.658 63.281 61.300 0.538 0.000 1.334 182 I CB -0.231 38.082 38.000 0.522 0.000 1.040 182 I HN 0.008 nan 8.210 nan 0.000 0.405 183 F N 1.108 121.184 119.950 0.210 0.000 2.051 183 F HA -0.097 4.422 4.527 -0.014 0.000 0.296 183 F C -0.200 175.720 175.800 0.199 0.000 1.122 183 F CA 1.272 59.365 58.000 0.155 0.000 1.201 183 F CB -2.396 36.652 39.000 0.080 0.000 0.978 183 F HN 0.086 nan 8.300 nan 0.000 0.472 184 P HA -0.148 nan 4.420 nan 0.000 0.217 184 P C 1.171 178.631 177.300 0.266 0.000 1.150 184 P CA 1.590 64.847 63.100 0.262 0.000 0.832 184 P CB -0.001 31.816 31.700 0.194 0.000 0.787 185 E N -0.950 119.450 120.200 0.333 0.000 2.112 185 E HA -0.085 4.257 4.350 -0.014 0.000 0.190 185 E C 1.974 178.833 176.600 0.431 0.000 0.979 185 E CA 0.520 57.136 56.400 0.360 0.000 0.814 185 E CB -1.003 28.920 29.700 0.371 0.000 0.762 185 E HN 0.274 nan 8.360 nan 0.000 0.460 186 F N 2.416 122.534 119.950 0.281 0.000 2.102 186 F HA -0.236 4.283 4.527 -0.014 0.000 0.298 186 F C 2.634 178.485 175.800 0.085 0.000 1.105 186 F CA 1.683 59.624 58.000 -0.098 0.000 1.239 186 F CB 0.041 38.778 39.000 -0.439 0.000 0.991 186 F HN -0.025 nan 8.300 nan 0.000 0.474 187 Q N 0.932 120.924 119.800 0.320 0.000 2.045 187 Q HA -0.244 4.088 4.340 -0.014 0.000 0.206 187 Q C 2.348 178.433 176.000 0.143 0.000 0.991 187 Q CA 2.046 57.990 55.803 0.234 0.000 0.851 187 Q CB -0.777 28.078 28.738 0.197 0.000 0.911 187 Q HN 0.508 nan 8.270 nan 0.000 0.418 188 A N 0.252 123.150 122.820 0.130 0.000 1.883 188 A HA -0.203 4.109 4.320 -0.014 0.000 0.217 188 A C 2.310 179.911 177.584 0.029 0.000 1.186 188 A CA 2.876 54.962 52.037 0.082 0.000 0.624 188 A CB -1.185 17.870 19.000 0.091 0.000 0.822 188 A HN 0.685 nan 8.150 nan 0.000 0.444 189 T N -3.827 110.728 114.554 0.002 0.000 2.812 189 T HA -0.118 4.223 4.350 -0.014 0.000 0.264 189 T C 1.794 176.308 174.700 -0.309 0.000 1.042 189 T CA 1.470 63.489 62.100 -0.135 0.000 1.140 189 T CB -0.571 68.223 68.868 -0.124 0.000 0.870 189 T HN 0.408 nan 8.240 nan 0.000 0.445 190 Y N 1.415 121.544 120.300 -0.284 0.000 2.373 190 Y HA 0.143 4.685 4.550 -0.014 0.000 0.293 190 Y C 3.247 179.162 175.900 0.026 0.000 1.129 190 Y CA 0.756 58.719 58.100 -0.229 0.000 1.226 190 Y CB -0.485 37.730 38.460 -0.408 0.000 1.000 190 Y HN 0.273 nan 8.280 nan 0.000 0.549 191 S N -0.173 115.614 115.700 0.146 0.000 2.370 191 S HA -0.224 4.238 4.470 -0.014 0.000 0.226 191 S C 2.219 176.866 174.600 0.078 0.000 1.033 191 S CA 1.452 59.737 58.200 0.142 0.000 1.011 191 S CB -0.257 62.993 63.200 0.084 0.000 0.852 191 S HN 0.458 nan 8.310 nan 0.000 0.457 192 E N 0.780 120.977 120.200 -0.006 0.000 2.077 192 E HA -0.153 4.188 4.350 -0.014 0.000 0.193 192 E C 2.137 178.686 176.600 -0.084 0.000 0.989 192 E CA 1.248 57.622 56.400 -0.043 0.000 0.800 192 E CB -0.528 29.128 29.700 -0.073 0.000 0.746 192 E HN 0.514 nan 8.360 nan 0.000 0.452 193 L N 0.212 121.322 121.223 -0.189 0.000 2.012 193 L HA -0.165 4.166 4.340 -0.014 0.000 0.210 193 L C 2.297 179.019 176.870 -0.247 0.000 1.073 193 L CA 1.801 56.457 54.840 -0.306 0.000 0.748 193 L CB -0.897 40.841 42.059 -0.535 0.000 0.891 193 L HN 0.028 nan 8.230 nan 0.000 0.431 194 F N 0.156 120.126 119.950 0.033 0.000 2.234 194 F HA -0.136 4.383 4.527 -0.013 0.000 0.299 194 F C 2.247 178.068 175.800 0.035 0.000 1.087 194 F CA 1.240 59.272 58.000 0.053 0.000 1.340 194 F CB -0.830 38.226 39.000 0.094 0.000 1.031 194 F HN 0.181 nan 8.300 nan 0.000 0.500 195 D N -0.211 120.281 120.400 0.153 0.000 2.104 195 D HA -0.160 4.472 4.640 -0.014 0.000 0.194 195 D C 2.373 178.702 176.300 0.048 0.000 0.994 195 D CA 1.754 55.803 54.000 0.082 0.000 0.830 195 D CB -0.588 40.236 40.800 0.040 0.000 0.959 195 D HN 0.121 nan 8.370 nan 0.000 0.452 196 S N 0.019 115.724 115.700 0.008 0.000 2.402 196 S HA -0.031 4.430 4.470 -0.014 0.000 0.229 196 S C 2.167 176.772 174.600 0.007 0.000 1.021 196 S CA 0.405 58.599 58.200 -0.011 0.000 0.974 196 S CB -0.083 63.086 63.200 -0.052 0.000 0.800 196 S HN 0.242 nan 8.310 nan 0.000 0.484 197 L N 1.104 122.339 121.223 0.020 0.000 2.072 197 L HA -0.053 4.278 4.340 -0.014 0.000 0.205 197 L C 2.529 179.428 176.870 0.049 0.000 1.079 197 L CA 1.108 55.980 54.840 0.053 0.000 0.752 197 L CB -0.533 41.569 42.059 0.072 0.000 0.906 197 L HN 0.298 nan 8.230 nan 0.000 0.436 198 E N 0.346 120.583 120.200 0.061 0.000 2.085 198 E HA -0.287 4.055 4.350 -0.014 0.000 0.194 198 E C 2.134 178.758 176.600 0.039 0.000 0.994 198 E CA 1.332 57.762 56.400 0.050 0.000 0.801 198 E CB -0.024 29.728 29.700 0.086 0.000 0.743 198 E HN 0.312 nan 8.360 nan 0.000 0.453 199 K N 1.174 121.596 120.400 0.037 0.000 2.032 199 K HA -0.252 4.059 4.320 -0.014 0.000 0.209 199 K C 2.145 178.761 176.600 0.027 0.000 1.048 199 K CA 1.734 58.038 56.287 0.027 0.000 0.927 199 K CB -0.005 32.507 32.500 0.019 0.000 0.712 199 K HN 0.027 nan 8.250 nan 0.000 0.441 200 E N 0.555 120.773 120.200 0.031 0.000 2.072 200 E HA -0.178 4.164 4.350 -0.014 0.000 0.191 200 E C 2.148 178.774 176.600 0.043 0.000 0.985 200 E CA 0.766 57.187 56.400 0.035 0.000 0.801 200 E CB -0.041 29.684 29.700 0.041 0.000 0.750 200 E HN 0.350 nan 8.360 nan 0.000 0.452 201 L N 0.841 122.093 121.223 0.049 0.000 2.042 201 L HA -0.199 4.132 4.340 -0.014 0.000 0.210 201 L C 2.658 179.550 176.870 0.037 0.000 1.076 201 L CA 1.749 56.619 54.840 0.050 0.000 0.749 201 L CB -0.396 41.688 42.059 0.042 0.000 0.893 201 L HN 0.294 nan 8.230 nan 0.000 0.432 202 S N -0.580 115.138 115.700 0.031 0.000 2.402 202 S HA -0.205 4.256 4.470 -0.014 0.000 0.229 202 S C 1.837 176.451 174.600 0.024 0.000 1.021 202 S CA 1.181 59.397 58.200 0.026 0.000 0.974 202 S CB -0.409 62.805 63.200 0.023 0.000 0.800 202 S HN 0.383 nan 8.310 nan 0.000 0.484 203 L N 0.633 121.870 121.223 0.025 0.000 2.102 203 L HA 0.353 4.684 4.340 -0.014 0.000 0.202 203 L C 2.040 178.924 176.870 0.024 0.000 1.076 203 L CA 1.667 56.520 54.840 0.021 0.000 0.761 203 L CB -0.300 41.770 42.059 0.019 0.000 0.921 203 L HN 0.154 nan 8.230 nan 0.000 0.444 204 K N -1.360 119.057 120.400 0.029 0.000 2.360 204 K HA 0.366 4.678 4.320 -0.014 0.000 0.196 204 K C 1.065 177.686 176.600 0.035 0.000 1.049 204 K CA 0.557 56.862 56.287 0.030 0.000 1.049 204 K CB 0.567 33.087 32.500 0.033 0.000 0.881 204 K HN 0.403 nan 8.250 nan 0.000 0.542 205 G N 2.806 111.629 108.800 0.038 0.000 2.184 205 G HA2 -0.337 3.615 3.960 -0.014 0.000 0.264 205 G HA3 -0.337 3.615 3.960 -0.014 0.000 0.264 205 G C -0.142 174.792 174.900 0.056 0.000 0.975 205 G CA 1.181 46.307 45.100 0.043 0.000 0.642 205 G HN 0.397 nan 8.290 nan 0.000 0.536 206 K N -1.744 118.694 120.400 0.062 0.000 2.568 206 K HA 0.805 5.117 4.320 -0.014 0.000 0.273 206 K C -0.998 175.658 176.600 0.094 0.000 0.951 206 K CA -0.545 55.792 56.287 0.084 0.000 0.854 206 K CB 1.691 34.232 32.500 0.069 0.000 1.424 206 K HN 1.298 nan 8.250 nan 0.000 0.427 207 A N 1.659 124.563 122.820 0.140 0.000 2.357 207 A HA 0.314 4.626 4.320 -0.014 0.000 0.295 207 A C -1.380 176.308 177.584 0.173 0.000 1.121 207 A CA -0.651 51.479 52.037 0.155 0.000 0.742 207 A CB 1.249 20.365 19.000 0.193 0.000 1.181 207 A HN 0.752 nan 8.150 nan 0.000 0.454 208 D N 2.439 122.905 120.400 0.110 0.000 2.346 208 D HA 0.072 4.703 4.640 -0.014 0.000 0.260 208 D C 0.697 177.072 176.300 0.123 0.000 1.252 208 D CA -0.090 53.963 54.000 0.090 0.000 0.895 208 D CB 0.071 40.897 40.800 0.044 0.000 1.097 208 D HN 0.406 nan 8.370 nan 0.000 0.489 209 F N 3.868 123.813 119.950 -0.009 0.000 2.084 209 F HA 0.046 4.564 4.527 -0.014 0.000 0.296 209 F C 2.106 177.905 175.800 -0.001 0.000 1.111 209 F CA 1.981 59.991 58.000 0.016 0.000 1.224 209 F CB -0.415 38.551 39.000 -0.056 0.000 0.991 209 F HN 0.445 nan 8.300 nan 0.000 0.471 210 G N -0.544 108.200 108.800 -0.093 0.000 2.422 210 G HA2 -0.192 3.759 3.960 -0.014 0.000 0.218 210 G HA3 -0.192 3.759 3.960 -0.014 0.000 0.218 210 G C 1.793 176.576 174.900 -0.195 0.000 1.146 210 G CA 0.609 45.592 45.100 -0.196 0.000 0.769 210 G HN 0.627 nan 8.290 nan 0.000 0.547 211 G N -0.421 108.313 108.800 -0.111 0.000 2.848 211 G HA2 0.209 4.161 3.960 -0.014 0.000 0.208 211 G HA3 0.209 4.161 3.960 -0.014 0.000 0.208 211 G C 1.538 176.379 174.900 -0.098 0.000 1.152 211 G CA 1.083 46.140 45.100 -0.072 0.000 0.789 211 G HN 0.421 nan 8.290 nan 0.000 0.531 212 S N -0.162 115.431 115.700 -0.178 0.000 2.665 212 S HA 0.001 4.463 4.470 -0.014 0.000 0.240 212 S C 2.534 176.957 174.600 -0.295 0.000 1.081 212 S CA 0.552 58.633 58.200 -0.197 0.000 0.887 212 S CB 0.214 63.304 63.200 -0.184 0.000 0.805 212 S HN 0.502 nan 8.310 nan 0.000 0.486 213 S N 2.129 117.532 115.700 -0.494 0.000 2.423 213 S HA -0.108 4.354 4.470 -0.014 0.000 0.231 213 S C 1.176 175.583 174.600 -0.322 0.000 1.014 213 S CA 1.087 58.931 58.200 -0.594 0.000 0.965 213 S CB -0.415 62.038 63.200 -1.244 0.000 0.785 213 S HN 0.252 nan 8.310 nan 0.000 0.495 214 D N 2.210 122.491 120.400 -0.198 0.000 2.117 214 D HA 0.030 4.662 4.640 -0.014 0.000 0.198 214 D C 2.189 178.655 176.300 0.276 0.000 0.982 214 D CA 1.415 55.447 54.000 0.054 0.000 0.828 214 D CB -1.002 39.910 40.800 0.188 0.000 0.967 214 D HN 0.549 nan 8.370 nan 0.000 0.464 215 G N -0.038 108.817 108.800 0.092 0.000 2.418 215 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.217 215 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.217 215 G C 1.697 176.621 174.900 0.039 0.000 1.158 215 G CA 1.459 46.603 45.100 0.074 0.000 0.771 215 G HN 0.225 nan 8.290 nan 0.000 0.545 216 T N 1.758 116.237 114.554 -0.125 0.000 2.684 216 T HA -0.059 4.283 4.350 -0.014 0.000 0.267 216 T C 2.806 177.415 174.700 -0.152 0.000 1.036 216 T CA 1.681 63.598 62.100 -0.305 0.000 1.148 216 T CB -0.405 68.057 68.868 -0.677 0.000 0.863 216 T HN 0.379 nan 8.240 nan 0.000 0.436 217 A N 0.799 123.628 122.820 0.014 0.000 1.902 217 A HA -0.007 4.305 4.320 -0.014 0.000 0.217 217 A C 2.037 179.847 177.584 0.378 0.000 1.181 217 A CA 1.302 53.489 52.037 0.249 0.000 0.623 217 A CB -0.970 18.094 19.000 0.105 0.000 0.818 217 A HN 0.466 nan 8.150 nan 0.000 0.443 218 F N 1.489 121.630 119.950 0.318 0.000 2.134 218 F HA -0.185 4.334 4.527 -0.013 0.000 0.299 218 F C 2.070 177.887 175.800 0.028 0.000 1.097 218 F CA 1.953 60.040 58.000 0.145 0.000 1.264 218 F CB -0.209 38.743 39.000 -0.080 0.000 1.001 218 F HN 0.213 nan 8.300 nan 0.000 0.479 219 N N 0.213 118.966 118.700 0.089 0.000 2.104 219 N HA -0.241 4.491 4.740 -0.014 0.000 0.190 219 N C 1.850 177.338 175.510 -0.036 0.000 1.024 219 N CA 1.621 54.667 53.050 -0.007 0.000 0.853 219 N CB -1.102 37.399 38.487 0.022 0.000 1.008 219 N HN 0.407 nan 8.380 nan 0.000 0.424 220 F N 1.892 121.780 119.950 -0.103 0.000 2.095 220 F HA -0.077 4.442 4.527 -0.014 0.000 0.298 220 F C 2.014 177.736 175.800 -0.129 0.000 1.104 220 F CA 1.174 59.143 58.000 -0.051 0.000 1.232 220 F CB -0.636 38.409 39.000 0.075 0.000 0.987 220 F HN -0.063 nan 8.300 nan 0.000 0.475 221 L N 0.118 120.949 121.223 -0.653 0.000 2.046 221 L HA -0.161 4.171 4.340 -0.014 0.000 0.208 221 L C 2.845 179.279 176.870 -0.727 0.000 1.077 221 L CA 1.184 55.409 54.840 -1.025 0.000 0.747 221 L CB -1.327 40.317 42.059 -0.692 0.000 0.896 221 L HN 0.284 nan 8.230 nan 0.000 0.432 222 A N 0.287 122.800 122.820 -0.511 0.000 1.902 222 A HA -0.195 4.117 4.320 -0.014 0.000 0.217 222 A C 2.392 179.942 177.584 -0.058 0.000 1.181 222 A CA 1.531 53.471 52.037 -0.162 0.000 0.623 222 A CB -0.400 18.486 19.000 -0.190 0.000 0.818 222 A HN 0.336 nan 8.150 nan 0.000 0.443 223 R N -0.681 119.741 120.500 -0.130 0.000 2.075 223 R HA 0.091 4.422 4.340 -0.014 0.000 0.226 223 R C 2.478 178.735 176.300 -0.072 0.000 1.114 223 R CA 1.071 57.144 56.100 -0.044 0.000 0.972 223 R CB -0.370 29.939 30.300 0.016 0.000 0.869 223 R HN 0.483 nan 8.270 nan 0.000 0.437 224 A N 0.692 123.371 122.820 -0.234 0.000 1.872 224 A HA -0.086 4.226 4.320 -0.014 0.000 0.214 224 A C 1.722 179.264 177.584 -0.070 0.000 1.187 224 A CA 1.040 52.974 52.037 -0.173 0.000 0.614 224 A CB -0.365 18.385 19.000 -0.416 0.000 0.826 224 A HN 0.142 nan 8.150 nan 0.000 0.442 225 F N -1.989 117.691 119.950 -0.451 0.000 2.234 225 F HA 0.066 4.585 4.527 -0.014 0.000 0.296 225 F C 1.413 176.766 175.800 -0.746 0.000 1.089 225 F CA 0.483 58.041 58.000 -0.737 0.000 1.343 225 F CB -0.731 37.503 39.000 -1.277 0.000 1.040 225 F HN 0.333 nan 8.300 nan 0.000 0.498 226 Y N -1.291 119.074 120.300 0.108 0.000 2.527 226 Y HA 0.434 4.976 4.550 -0.014 0.000 0.247 226 Y C 1.728 177.612 175.900 -0.027 0.000 1.138 226 Y CA -0.467 57.640 58.100 0.011 0.000 1.228 226 Y CB -0.200 38.220 38.460 -0.067 0.000 1.252 226 Y HN 0.060 nan 8.280 nan 0.000 0.531 227 G N 1.459 110.306 108.800 0.078 0.000 2.321 227 G HA2 -0.275 3.677 3.960 -0.014 0.000 0.287 227 G HA3 -0.275 3.677 3.960 -0.014 0.000 0.287 227 G C -0.030 174.898 174.900 0.046 0.000 1.018 227 G CA 0.986 46.118 45.100 0.053 0.000 0.855 227 G HN 0.271 nan 8.290 nan 0.000 0.507 228 T N 0.100 114.689 114.554 0.059 0.000 2.841 228 T HA 0.439 4.781 4.350 -0.014 0.000 0.285 228 T C -0.297 174.455 174.700 0.086 0.000 0.991 228 T CA -0.683 61.446 62.100 0.048 0.000 0.966 228 T CB 1.475 70.330 68.868 -0.021 0.000 0.962 228 T HN 0.262 nan 8.240 nan 0.000 0.438 229 N N 3.776 122.522 118.700 0.076 0.000 2.420 229 N HA 0.286 5.018 4.740 -0.014 0.000 0.249 229 N C -1.879 173.702 175.510 0.119 0.000 1.033 229 N CA -2.267 50.829 53.050 0.076 0.000 0.944 229 N CB 1.632 40.148 38.487 0.048 0.000 1.113 229 N HN 0.150 nan 8.380 nan 0.000 0.502 230 P HA -0.101 nan 4.420 nan 0.000 0.218 230 P C 0.733 178.071 177.300 0.064 0.000 1.146 230 P CA 1.020 64.201 63.100 0.134 0.000 0.813 230 P CB 0.220 31.959 31.700 0.066 0.000 0.778 231 A N -0.118 122.727 122.820 0.042 0.000 2.019 231 A HA -0.186 4.125 4.320 -0.014 0.000 0.219 231 A C 1.678 179.277 177.584 0.024 0.000 1.164 231 A CA 1.725 53.773 52.037 0.018 0.000 0.644 231 A CB -1.077 17.930 19.000 0.011 0.000 0.805 231 A HN 0.108 nan 8.150 nan 0.000 0.449 232 D N -0.358 120.067 120.400 0.041 0.000 2.328 232 D HA 0.060 4.692 4.640 -0.014 0.000 0.226 232 D C 0.928 177.252 176.300 0.039 0.000 1.066 232 D CA 1.097 55.117 54.000 0.033 0.000 0.861 232 D CB 0.061 40.879 40.800 0.029 0.000 0.912 232 D HN 0.619 nan 8.370 nan 0.000 0.521 233 T N -3.353 111.239 114.554 0.062 0.000 2.883 233 T HA 0.362 4.704 4.350 -0.014 0.000 0.284 233 T C 1.004 175.730 174.700 0.043 0.000 1.041 233 T CA -0.738 61.408 62.100 0.077 0.000 1.007 233 T CB 2.108 71.101 68.868 0.208 0.000 1.220 233 T HN -0.343 nan 8.240 nan 0.000 0.552 234 K N -0.155 120.269 120.400 0.040 0.000 2.362 234 K HA 0.211 4.522 4.320 -0.014 0.000 0.200 234 K C 1.951 178.536 176.600 -0.024 0.000 1.046 234 K CA 0.618 56.908 56.287 0.006 0.000 0.952 234 K CB -0.404 32.100 32.500 0.006 0.000 0.753 234 K HN 0.435 nan 8.250 nan 0.000 0.466 235 L N 0.726 121.929 121.223 -0.034 0.000 2.201 235 L HA -0.183 4.149 4.340 -0.014 0.000 0.212 235 L C 0.903 177.689 176.870 -0.140 0.000 1.105 235 L CA 1.032 55.782 54.840 -0.150 0.000 0.775 235 L CB -0.333 41.527 42.059 -0.333 0.000 0.913 235 L HN 0.257 nan 8.230 nan 0.000 0.440 236 K N -1.110 119.244 120.400 -0.077 0.000 1.673 236 K HA -0.353 3.959 4.320 -0.014 0.000 0.127 236 K C 0.893 177.441 176.600 -0.087 0.000 1.035 236 K CA 1.661 57.911 56.287 -0.062 0.000 0.314 236 K CB -1.303 31.164 32.500 -0.054 0.000 0.670 236 K HN 0.301 nan 8.250 nan 0.000 0.842 237 A N 0.850 123.614 122.820 -0.093 0.000 2.465 237 A HA 0.141 4.452 4.320 -0.014 0.000 0.255 237 A C 0.532 178.024 177.584 -0.153 0.000 1.274 237 A CA 0.241 52.217 52.037 -0.103 0.000 0.920 237 A CB 0.202 19.162 19.000 -0.068 0.000 1.033 237 A HN 0.451 nan 8.150 nan 0.000 0.516 238 D N 0.429 120.712 120.400 -0.194 0.000 2.347 238 D HA 0.083 4.715 4.640 -0.014 0.000 0.213 238 D C 2.026 178.127 176.300 -0.333 0.000 0.985 238 D CA 0.999 54.871 54.000 -0.213 0.000 0.879 238 D CB 0.038 40.730 40.800 -0.179 0.000 0.919 238 D HN 0.435 nan 8.370 nan 0.000 0.526 239 A N 1.899 124.405 122.820 -0.525 0.000 1.883 239 A HA -0.137 4.175 4.320 -0.014 0.000 0.217 239 A C -0.163 176.968 177.584 -0.755 0.000 1.186 239 A CA 1.296 52.807 52.037 -0.877 0.000 0.624 239 A CB -1.462 16.437 19.000 -1.835 0.000 0.822 239 A HN 0.178 nan 8.150 nan 0.000 0.444 240 P HA -0.133 nan 4.420 nan 0.000 0.215 240 P C 1.781 178.962 177.300 -0.198 0.000 1.157 240 P CA 1.842 64.745 63.100 -0.328 0.000 0.874 240 P CB -0.416 31.290 31.700 0.009 0.000 0.790 241 G N -0.279 108.435 108.800 -0.142 0.000 2.446 241 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.217 241 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.217 241 G C 1.501 176.355 174.900 -0.076 0.000 1.168 241 G CA 0.716 45.776 45.100 -0.068 0.000 0.771 241 G HN 0.217 nan 8.290 nan 0.000 0.551 242 L N 0.029 121.152 121.223 -0.165 0.000 2.017 242 L HA -0.023 4.309 4.340 -0.014 0.000 0.208 242 L C 2.884 179.714 176.870 -0.067 0.000 1.073 242 L CA 0.848 55.608 54.840 -0.134 0.000 0.745 242 L CB -0.446 41.478 42.059 -0.225 0.000 0.894 242 L HN 0.185 nan 8.230 nan 0.000 0.432 243 I N -0.602 119.836 120.570 -0.220 0.000 2.226 243 I HA -0.265 3.897 4.170 -0.014 0.000 0.245 243 I C 2.544 178.747 176.117 0.144 0.000 1.100 243 I CA 1.465 62.705 61.300 -0.099 0.000 1.374 243 I CB -0.661 36.960 38.000 -0.631 0.000 1.057 243 I HN 0.246 nan 8.210 nan 0.000 0.413 244 T N 0.590 115.199 114.554 0.092 0.000 2.684 244 T HA -0.256 4.086 4.350 -0.014 0.000 0.267 244 T C 1.945 176.800 174.700 0.258 0.000 1.036 244 T CA 1.653 63.906 62.100 0.255 0.000 1.148 244 T CB -0.215 68.796 68.868 0.238 0.000 0.863 244 T HN 0.312 nan 8.240 nan 0.000 0.436 245 K N -0.550 119.984 120.400 0.223 0.000 2.026 245 K HA -0.165 4.146 4.320 -0.014 0.000 0.208 245 K C 2.190 179.023 176.600 0.388 0.000 1.048 245 K CA 1.489 57.941 56.287 0.275 0.000 0.929 245 K CB -0.285 32.315 32.500 0.166 0.000 0.713 245 K HN 0.459 nan 8.250 nan 0.000 0.439 246 W N 1.055 122.444 121.300 0.148 0.000 2.358 246 W HA -0.192 4.459 4.660 -0.015 0.000 0.303 246 W C 1.543 178.271 176.519 0.347 0.000 1.208 246 W CA 1.234 58.702 57.345 0.205 0.000 1.274 246 W CB -0.429 29.144 29.460 0.188 0.000 1.138 246 W HN -0.154 nan 8.180 nan 0.000 0.515 247 V N 1.352 121.399 119.914 0.222 0.000 2.332 247 V HA -0.322 3.790 4.120 -0.014 0.000 0.248 247 V C 2.311 178.510 176.094 0.173 0.000 1.055 247 V CA 1.968 64.317 62.300 0.082 0.000 1.038 247 V CB -1.340 30.582 31.823 0.165 0.000 0.651 247 V HN 0.320 nan 8.190 nan 0.000 0.450 248 L N -0.547 120.838 121.223 0.270 0.000 2.042 248 L HA -0.150 4.182 4.340 -0.014 0.000 0.210 248 L C 2.141 179.212 176.870 0.335 0.000 1.076 248 L CA 2.078 57.088 54.840 0.283 0.000 0.749 248 L CB -0.715 41.507 42.059 0.272 0.000 0.893 248 L HN 0.241 nan 8.230 nan 0.000 0.432 249 F N 0.112 120.168 119.950 0.177 0.000 2.269 249 F HA -0.170 4.347 4.527 -0.016 0.000 0.301 249 F C 2.440 178.377 175.800 0.229 0.000 1.082 249 F CA 1.304 59.440 58.000 0.226 0.000 1.360 249 F CB -0.721 38.379 39.000 0.167 0.000 1.041 249 F HN 0.295 nan 8.300 nan 0.000 0.512 250 N N -0.241 118.605 118.700 0.244 0.000 2.251 250 N HA 0.026 4.758 4.740 -0.014 0.000 0.181 250 N C 1.613 177.276 175.510 0.256 0.000 1.019 250 N CA 1.001 54.163 53.050 0.186 0.000 0.862 250 N CB 0.011 38.540 38.487 0.069 0.000 0.992 250 N HN 0.277 nan 8.380 nan 0.000 0.429 251 L N 0.615 121.980 121.223 0.238 0.000 2.693 251 L HA 0.124 4.456 4.340 -0.014 0.000 0.235 251 L C 1.776 178.730 176.870 0.140 0.000 1.127 251 L CA 0.007 54.993 54.840 0.244 0.000 0.914 251 L CB -0.298 41.911 42.059 0.249 0.000 1.193 251 L HN 0.201 nan 8.230 nan 0.000 0.502 252 H N -0.206 118.944 119.070 0.133 0.000 2.426 252 H HA -0.113 4.435 4.556 -0.014 0.000 0.298 252 H C -1.005 174.387 175.328 0.107 0.000 1.107 252 H CA 1.233 57.325 56.048 0.073 0.000 1.298 252 H CB -1.895 27.846 29.762 -0.035 0.000 1.377 252 H HN 0.162 nan 8.280 nan 0.000 0.519 253 P HA -0.066 nan 4.420 nan 0.000 0.225 253 P C 0.811 178.129 177.300 0.030 0.000 1.148 253 P CA 1.127 64.100 63.100 -0.211 0.000 0.779 253 P CB 0.070 31.326 31.700 -0.740 0.000 0.780 254 L N -2.703 118.618 121.223 0.164 0.000 2.693 254 L HA 0.223 4.554 4.340 -0.014 0.000 0.235 254 L C 0.705 177.880 176.870 0.509 0.000 1.127 254 L CA 0.012 55.056 54.840 0.340 0.000 0.914 254 L CB 0.049 42.299 42.059 0.319 0.000 1.193 254 L HN -0.083 nan 8.230 nan 0.000 0.502 255 L N -1.277 120.177 121.223 0.385 0.000 2.341 255 L HA 0.496 4.828 4.340 -0.014 0.000 0.267 255 L C -0.170 176.817 176.870 0.195 0.000 1.009 255 L CA -0.408 54.631 54.840 0.332 0.000 0.819 255 L CB 2.188 44.385 42.059 0.230 0.000 1.323 255 L HN -0.196 nan 8.230 nan 0.000 0.425 256 S N 1.133 116.932 115.700 0.165 0.000 2.482 256 S HA 0.566 5.028 4.470 -0.014 0.000 0.303 256 S C 0.156 174.805 174.600 0.081 0.000 1.091 256 S CA -0.717 57.518 58.200 0.059 0.000 1.057 256 S CB 1.100 64.348 63.200 0.079 0.000 1.031 256 S HN 0.566 nan 8.310 nan 0.000 0.485 257 I N 2.025 122.620 120.570 0.042 0.000 3.889 257 I HA 0.563 4.725 4.170 -0.014 0.000 0.332 257 I C 1.127 177.271 176.117 0.045 0.000 1.493 257 I CA -0.116 61.211 61.300 0.046 0.000 1.158 257 I CB -0.264 37.751 38.000 0.025 0.000 1.117 257 I HN 0.848 nan 8.210 nan 0.000 0.411 258 G N 1.144 109.984 108.800 0.066 0.000 2.420 258 G HA2 -0.210 3.742 3.960 -0.014 0.000 0.221 258 G HA3 -0.210 3.742 3.960 -0.014 0.000 0.221 258 G C 0.208 175.142 174.900 0.056 0.000 1.117 258 G CA -0.150 44.990 45.100 0.066 0.000 0.657 258 G HN 0.206 nan 8.290 nan 0.000 0.512 259 L N 2.523 123.762 121.223 0.026 0.000 2.536 259 L HA 0.237 4.569 4.340 -0.014 0.000 0.294 259 L C -1.385 175.470 176.870 -0.024 0.000 1.257 259 L CA -0.497 54.339 54.840 -0.008 0.000 0.850 259 L CB -0.748 41.290 42.059 -0.034 0.000 1.105 259 L HN 0.120 nan 8.230 nan 0.000 0.517 260 P HA 0.044 nan 4.420 nan 0.000 0.267 260 P C 0.567 177.717 177.300 -0.249 0.000 1.200 260 P CA -0.222 62.785 63.100 -0.155 0.000 0.772 260 P CB 0.299 31.920 31.700 -0.132 0.000 0.855 261 R N 2.174 122.375 120.500 -0.498 0.000 2.127 261 R HA -0.126 4.206 4.340 -0.014 0.000 0.238 261 R C 1.359 177.469 176.300 -0.315 0.000 1.134 261 R CA 2.121 57.828 56.100 -0.654 0.000 0.975 261 R CB -1.491 28.052 30.300 -1.262 0.000 0.865 261 R HN 0.355 nan 8.270 nan 0.000 0.447 262 V N -1.159 118.603 119.914 -0.254 0.000 2.594 262 V HA -0.108 4.004 4.120 -0.014 0.000 0.253 262 V C 2.073 178.115 176.094 -0.087 0.000 1.069 262 V CA 1.344 63.561 62.300 -0.139 0.000 1.082 262 V CB -0.469 31.283 31.823 -0.118 0.000 0.680 262 V HN 0.302 nan 8.190 nan 0.000 0.469 263 I N -0.045 120.464 120.570 -0.102 0.000 2.385 263 I HA -0.029 4.133 4.170 -0.014 0.000 0.244 263 I C 2.833 178.897 176.117 -0.088 0.000 1.089 263 I CA 1.245 62.498 61.300 -0.077 0.000 1.410 263 I CB -0.364 37.593 38.000 -0.073 0.000 1.117 263 I HN 0.215 nan 8.210 nan 0.000 0.429 264 E N 0.832 120.962 120.200 -0.117 0.000 2.077 264 E HA -0.207 4.135 4.350 -0.014 0.000 0.193 264 E C 2.070 178.544 176.600 -0.209 0.000 0.989 264 E CA 0.993 57.279 56.400 -0.190 0.000 0.800 264 E CB -0.004 29.591 29.700 -0.174 0.000 0.746 264 E HN 0.386 nan 8.360 nan 0.000 0.452 265 E N 0.070 120.246 120.200 -0.038 0.000 2.038 265 E HA -0.158 4.184 4.350 -0.014 0.000 0.195 265 E C -0.576 176.082 176.600 0.096 0.000 1.000 265 E CA 1.303 57.776 56.400 0.121 0.000 0.803 265 E CB -1.321 28.524 29.700 0.243 0.000 0.750 265 E HN 0.334 nan 8.360 nan 0.000 0.448 266 P HA -0.101 nan 4.420 nan 0.000 0.221 266 P C 1.775 179.127 177.300 0.087 0.000 1.150 266 P CA 0.861 64.029 63.100 0.114 0.000 0.800 266 P CB 0.032 31.788 31.700 0.094 0.000 0.787 267 L N 0.219 121.436 121.223 -0.011 0.000 2.127 267 L HA 0.092 4.424 4.340 -0.014 0.000 0.203 267 L C 2.143 178.942 176.870 -0.120 0.000 1.080 267 L CA 1.524 56.326 54.840 -0.064 0.000 0.768 267 L CB -0.622 41.378 42.059 -0.099 0.000 0.924 267 L HN -0.084 nan 8.230 nan 0.000 0.444 268 I N -6.392 114.083 120.570 -0.159 0.000 4.327 268 I HA 0.201 4.363 4.170 -0.014 0.000 0.331 268 I C 0.994 177.199 176.117 0.146 0.000 1.348 268 I CA 0.046 61.277 61.300 -0.115 0.000 1.152 268 I CB -0.136 37.750 38.000 -0.189 0.000 1.151 268 I HN 0.091 nan 8.210 nan 0.000 0.410 269 H N 0.372 119.485 119.070 0.072 0.000 2.672 269 H HA 0.313 4.860 4.556 -0.014 0.000 0.277 269 H C 0.989 176.331 175.328 0.023 0.000 1.074 269 H CA 0.284 56.354 56.048 0.036 0.000 1.173 269 H CB 0.931 30.701 29.762 0.013 0.000 1.558 269 H HN 0.239 nan 8.280 nan 0.000 0.539 270 T N -0.561 114.088 114.554 0.159 0.000 3.098 270 T HA 0.147 4.488 4.350 -0.014 0.000 0.246 270 T C -0.106 174.528 174.700 -0.110 0.000 0.983 270 T CA 0.404 62.507 62.100 0.005 0.000 1.094 270 T CB 0.507 69.410 68.868 0.059 0.000 1.035 270 T HN -0.040 nan 8.240 nan 0.000 0.456 271 F N 0.971 121.025 119.950 0.172 0.000 2.603 271 F HA 0.575 5.098 4.527 -0.007 0.000 0.317 271 F C 0.183 176.073 175.800 0.151 0.000 1.066 271 F CA -1.211 56.877 58.000 0.147 0.000 0.941 271 F CB 1.546 40.590 39.000 0.074 0.000 1.291 271 F HN -0.218 nan 8.300 nan 0.000 0.472 272 S N 1.904 117.816 115.700 0.353 0.000 2.549 272 S HA 0.350 4.812 4.470 -0.014 0.000 0.279 272 S C -0.173 174.530 174.600 0.172 0.000 1.321 272 S CA -0.636 57.759 58.200 0.325 0.000 1.054 272 S CB 0.213 63.558 63.200 0.242 0.000 0.899 272 S HN 0.342 nan 8.310 nan 0.000 0.497 273 L N 5.010 126.243 121.223 0.017 0.000 2.453 273 L HA 0.201 4.533 4.340 -0.014 0.000 0.272 273 L C -1.760 175.147 176.870 0.062 0.000 1.182 273 L CA -1.555 53.126 54.840 -0.265 0.000 0.858 273 L CB -0.102 41.370 42.059 -0.980 0.000 1.120 273 L HN 0.388 nan 8.230 nan 0.000 0.474 274 P HA 0.135 nan 4.420 nan 0.000 0.271 274 P C -2.332 175.184 177.300 0.360 0.000 1.233 274 P CA -1.514 61.713 63.100 0.211 0.000 0.764 274 P CB 0.686 32.466 31.700 0.134 0.000 0.825 275 P HA -0.167 nan 4.420 nan 0.000 0.219 275 P C 1.490 178.844 177.300 0.089 0.000 1.146 275 P CA 1.491 64.722 63.100 0.219 0.000 0.808 275 P CB -0.246 31.535 31.700 0.136 0.000 0.779 276 A N -0.258 122.610 122.820 0.080 0.000 1.986 276 A HA -0.190 4.122 4.320 -0.014 0.000 0.220 276 A C 2.040 179.629 177.584 0.009 0.000 1.171 276 A CA 1.442 53.499 52.037 0.034 0.000 0.640 276 A CB -1.646 17.375 19.000 0.035 0.000 0.811 276 A HN 0.186 nan 8.150 nan 0.000 0.451 277 L N -1.194 120.046 121.223 0.029 0.000 2.552 277 L HA 0.009 4.341 4.340 -0.014 0.000 0.227 277 L C 1.789 178.520 176.870 -0.230 0.000 1.146 277 L CA 0.440 55.265 54.840 -0.025 0.000 0.858 277 L CB 0.092 42.242 42.059 0.151 0.000 0.969 277 L HN 0.312 nan 8.230 nan 0.000 0.451 278 V N -1.191 118.519 119.914 -0.340 0.000 3.477 278 V HA 0.022 4.134 4.120 -0.014 0.000 0.297 278 V C 1.976 178.030 176.094 -0.065 0.000 1.433 278 V CA 0.170 62.274 62.300 -0.326 0.000 1.052 278 V CB 0.350 31.797 31.823 -0.628 0.000 0.895 278 V HN 0.267 nan 8.190 nan 0.000 0.438 279 K N 0.133 120.511 120.400 -0.037 0.000 2.026 279 K HA -0.141 4.171 4.320 -0.014 0.000 0.208 279 K C 2.086 178.723 176.600 0.061 0.000 1.048 279 K CA 2.019 58.318 56.287 0.021 0.000 0.929 279 K CB -0.079 32.421 32.500 0.001 0.000 0.713 279 K HN 0.543 nan 8.250 nan 0.000 0.439 280 S N 1.402 117.115 115.700 0.022 0.000 2.368 280 S HA -0.136 4.326 4.470 -0.014 0.000 0.225 280 S C 1.385 175.996 174.600 0.019 0.000 1.030 280 S CA 1.561 59.773 58.200 0.021 0.000 0.999 280 S CB -0.354 62.846 63.200 0.001 0.000 0.844 280 S HN 0.363 nan 8.310 nan 0.000 0.459 281 D N 0.260 120.662 120.400 0.003 0.000 2.123 281 D HA -0.104 4.528 4.640 -0.014 0.000 0.196 281 D C 1.608 177.895 176.300 -0.022 0.000 0.992 281 D CA 1.006 54.994 54.000 -0.020 0.000 0.833 281 D CB -0.411 40.375 40.800 -0.024 0.000 0.954 281 D HN 0.493 nan 8.370 nan 0.000 0.455 282 Y N 1.318 121.549 120.300 -0.115 0.000 2.224 282 Y HA -0.214 4.328 4.550 -0.013 0.000 0.289 282 Y C 2.203 178.068 175.900 -0.059 0.000 1.146 282 Y CA 1.403 59.395 58.100 -0.180 0.000 1.182 282 Y CB 0.064 38.419 38.460 -0.175 0.000 0.983 282 Y HN -0.112 nan 8.280 nan 0.000 0.524 283 Q N 0.432 120.308 119.800 0.127 0.000 2.170 283 Q HA -0.177 4.155 4.340 -0.014 0.000 0.203 283 Q C 2.267 178.293 176.000 0.044 0.000 0.976 283 Q CA 1.565 57.428 55.803 0.101 0.000 0.858 283 Q CB -0.304 28.489 28.738 0.093 0.000 0.907 283 Q HN 0.581 nan 8.270 nan 0.000 0.433 284 R N 0.068 120.560 120.500 -0.012 0.000 2.073 284 R HA -0.071 4.261 4.340 -0.014 0.000 0.234 284 R C 2.529 178.801 176.300 -0.047 0.000 1.134 284 R CA 0.983 57.063 56.100 -0.033 0.000 0.952 284 R CB -0.426 29.831 30.300 -0.071 0.000 0.850 284 R HN 0.215 nan 8.270 nan 0.000 0.433 285 L N -0.637 120.508 121.223 -0.129 0.000 2.012 285 L HA -0.245 4.086 4.340 -0.014 0.000 0.210 285 L C 2.464 179.376 176.870 0.070 0.000 1.073 285 L CA 1.490 56.276 54.840 -0.092 0.000 0.748 285 L CB -0.641 41.245 42.059 -0.288 0.000 0.891 285 L HN 0.191 nan 8.230 nan 0.000 0.431 286 Y N 0.959 121.116 120.300 -0.239 0.000 2.128 286 Y HA -0.355 4.187 4.550 -0.013 0.000 0.284 286 Y C 2.708 178.582 175.900 -0.043 0.000 1.154 286 Y CA 2.198 60.186 58.100 -0.187 0.000 1.149 286 Y CB -0.172 38.147 38.460 -0.235 0.000 0.976 286 Y HN 0.235 nan 8.280 nan 0.000 0.505 287 E N -0.579 119.670 120.200 0.083 0.000 2.049 287 E HA -0.321 4.021 4.350 -0.014 0.000 0.198 287 E C 2.192 178.737 176.600 -0.091 0.000 1.007 287 E CA 1.665 58.072 56.400 0.011 0.000 0.809 287 E CB -0.658 29.073 29.700 0.052 0.000 0.749 287 E HN 0.531 nan 8.360 nan 0.000 0.450 288 F N 0.210 120.044 119.950 -0.194 0.000 2.091 288 F HA -0.232 4.286 4.527 -0.014 0.000 0.299 288 F C 1.764 177.292 175.800 -0.453 0.000 1.103 288 F CA 1.790 59.607 58.000 -0.305 0.000 1.228 288 F CB -0.405 38.386 39.000 -0.347 0.000 0.984 288 F HN 0.044 nan 8.300 nan 0.000 0.477 289 F N -0.352 119.407 119.950 -0.319 0.000 2.146 289 F HA -0.128 4.391 4.527 -0.014 0.000 0.298 289 F C 2.182 177.625 175.800 -0.595 0.000 1.096 289 F CA 1.173 58.849 58.000 -0.541 0.000 1.275 289 F CB -1.027 37.724 39.000 -0.415 0.000 1.008 289 F HN 0.030 nan 8.300 nan 0.000 0.480 290 L N 0.476 121.435 121.223 -0.440 0.000 2.042 290 L HA -0.222 4.110 4.340 -0.014 0.000 0.210 290 L C 1.971 178.658 176.870 -0.306 0.000 1.076 290 L CA 1.988 56.584 54.840 -0.407 0.000 0.749 290 L CB -0.611 41.197 42.059 -0.419 0.000 0.893 290 L HN 0.166 nan 8.230 nan 0.000 0.432 291 E N -1.804 118.196 120.200 -0.333 0.000 2.318 291 E HA -0.018 4.324 4.350 -0.014 0.000 0.193 291 E C 1.851 178.236 176.600 -0.358 0.000 0.998 291 E CA 0.830 57.058 56.400 -0.287 0.000 0.859 291 E CB 0.159 29.718 29.700 -0.234 0.000 0.812 291 E HN 0.441 nan 8.360 nan 0.000 0.492 292 S N 0.284 115.647 115.700 -0.562 0.000 2.502 292 S HA 0.156 4.617 4.470 -0.014 0.000 0.215 292 S C 1.466 175.823 174.600 -0.406 0.000 1.009 292 S CA 0.159 57.996 58.200 -0.604 0.000 0.908 292 S CB 0.833 63.342 63.200 -1.153 0.000 0.801 292 S HN 0.213 nan 8.310 nan 0.000 0.505 293 A N 1.403 123.991 122.820 -0.386 0.000 2.532 293 A HA 0.593 4.905 4.320 -0.014 0.000 0.273 293 A C 1.780 179.335 177.584 -0.048 0.000 1.342 293 A CA 0.266 52.197 52.037 -0.176 0.000 0.929 293 A CB -0.832 18.034 19.000 -0.224 0.000 1.051 293 A HN 0.393 nan 8.150 nan 0.000 0.521 294 G N 0.549 109.309 108.800 -0.067 0.000 2.529 294 G HA2 -0.353 3.599 3.960 -0.014 0.000 0.219 294 G HA3 -0.353 3.599 3.960 -0.014 0.000 0.219 294 G C 1.374 176.281 174.900 0.012 0.000 1.177 294 G CA 1.276 46.354 45.100 -0.036 0.000 0.773 294 G HN 0.659 nan 8.290 nan 0.000 0.573 295 E N -0.109 120.125 120.200 0.056 0.000 2.077 295 E HA -0.126 4.215 4.350 -0.014 0.000 0.193 295 E C 2.540 179.225 176.600 0.142 0.000 0.989 295 E CA 0.909 57.368 56.400 0.098 0.000 0.800 295 E CB -0.095 29.678 29.700 0.122 0.000 0.746 295 E HN 0.373 nan 8.360 nan 0.000 0.452 296 I N 1.110 121.788 120.570 0.179 0.000 2.394 296 I HA -0.224 3.938 4.170 -0.014 0.000 0.251 296 I C 2.404 178.550 176.117 0.048 0.000 1.136 296 I CA 0.960 62.380 61.300 0.200 0.000 1.425 296 I CB -1.047 37.103 38.000 0.250 0.000 1.079 296 I HN 0.260 nan 8.210 nan 0.000 0.425 297 L N -0.055 121.177 121.223 0.015 0.000 2.201 297 L HA -0.131 4.200 4.340 -0.014 0.000 0.212 297 L C 2.616 179.451 176.870 -0.058 0.000 1.105 297 L CA 0.495 55.313 54.840 -0.035 0.000 0.775 297 L CB -0.452 41.578 42.059 -0.050 0.000 0.913 297 L HN 0.022 nan 8.230 nan 0.000 0.440 298 V N -0.079 119.804 119.914 -0.052 0.000 2.295 298 V HA -0.289 3.823 4.120 -0.014 0.000 0.246 298 V C 2.520 178.527 176.094 -0.145 0.000 1.049 298 V CA 2.042 64.297 62.300 -0.074 0.000 1.024 298 V CB -0.378 31.418 31.823 -0.046 0.000 0.648 298 V HN 0.431 nan 8.190 nan 0.000 0.447 299 E N 0.667 120.722 120.200 -0.242 0.000 2.072 299 E HA -0.149 4.192 4.350 -0.014 0.000 0.191 299 E C 2.133 178.571 176.600 -0.270 0.000 0.985 299 E CA 1.516 57.654 56.400 -0.436 0.000 0.801 299 E CB -0.509 28.558 29.700 -1.056 0.000 0.750 299 E HN 0.500 nan 8.360 nan 0.000 0.452 300 A N 0.491 123.207 122.820 -0.173 0.000 1.908 300 A HA -0.265 4.047 4.320 -0.014 0.000 0.218 300 A C 2.106 179.633 177.584 -0.095 0.000 1.181 300 A CA 2.118 54.087 52.037 -0.113 0.000 0.627 300 A CB -1.028 17.926 19.000 -0.078 0.000 0.818 300 A HN 0.432 nan 8.150 nan 0.000 0.445 301 D N -0.784 119.563 120.400 -0.089 0.000 2.097 301 D HA -0.143 4.489 4.640 -0.014 0.000 0.195 301 D C 1.993 178.250 176.300 -0.071 0.000 0.989 301 D CA 1.645 55.605 54.000 -0.066 0.000 0.827 301 D CB -0.049 40.717 40.800 -0.057 0.000 0.966 301 D HN 0.483 nan 8.370 nan 0.000 0.456 302 K N -0.342 119.999 120.400 -0.098 0.000 2.147 302 K HA -0.063 4.249 4.320 -0.014 0.000 0.205 302 K C 1.958 178.510 176.600 -0.081 0.000 1.049 302 K CA 0.645 56.876 56.287 -0.092 0.000 0.936 302 K CB -0.056 32.370 32.500 -0.124 0.000 0.722 302 K HN 0.264 nan 8.250 nan 0.000 0.446 303 L N -0.053 121.113 121.223 -0.094 0.000 2.552 303 L HA 0.044 4.376 4.340 -0.014 0.000 0.227 303 L C 0.835 177.677 176.870 -0.047 0.000 1.146 303 L CA 0.340 55.138 54.840 -0.070 0.000 0.858 303 L CB -0.169 41.841 42.059 -0.082 0.000 0.969 303 L HN 0.433 nan 8.230 nan 0.000 0.451 304 G N 1.233 110.006 108.800 -0.045 0.000 2.204 304 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.244 304 G HA3 -0.257 3.695 3.960 -0.014 0.000 0.244 304 G C -0.151 174.734 174.900 -0.024 0.000 1.062 304 G CA -0.231 44.852 45.100 -0.028 0.000 0.798 304 G HN 0.283 nan 8.290 nan 0.000 0.496 305 I N 1.308 121.857 120.570 -0.035 0.000 2.404 305 I HA 0.466 4.628 4.170 -0.014 0.000 0.293 305 I C 1.097 177.198 176.117 -0.027 0.000 0.992 305 I CA -0.630 60.650 61.300 -0.034 0.000 1.149 305 I CB 1.904 39.872 38.000 -0.054 0.000 1.315 305 I HN 0.358 nan 8.210 nan 0.000 0.446 306 S N 5.510 121.205 115.700 -0.009 0.000 2.568 306 S HA 0.112 4.574 4.470 -0.014 0.000 0.282 306 S C 1.200 175.792 174.600 -0.013 0.000 1.338 306 S CA -0.275 57.929 58.200 0.007 0.000 1.045 306 S CB 1.076 64.307 63.200 0.052 0.000 0.873 306 S HN 0.802 nan 8.310 nan 0.000 0.516 307 R N 1.200 121.700 120.500 -0.000 0.000 2.091 307 R HA -0.177 4.155 4.340 -0.014 0.000 0.238 307 R C 2.335 178.632 176.300 -0.004 0.000 1.136 307 R CA 1.997 58.089 56.100 -0.013 0.000 0.959 307 R CB -0.472 29.826 30.300 -0.004 0.000 0.856 307 R HN 0.966 nan 8.270 nan 0.000 0.437 308 E N 0.263 120.501 120.200 0.063 0.000 2.051 308 E HA -0.269 4.072 4.350 -0.014 0.000 0.192 308 E C 1.863 178.476 176.600 0.021 0.000 0.991 308 E CA 1.622 58.110 56.400 0.147 0.000 0.799 308 E CB -0.072 29.786 29.700 0.262 0.000 0.748 308 E HN 0.454 nan 8.360 nan 0.000 0.449 309 E N -0.005 120.087 120.200 -0.180 0.000 2.077 309 E HA -0.222 4.119 4.350 -0.014 0.000 0.193 309 E C 1.939 178.395 176.600 -0.240 0.000 0.989 309 E CA 1.208 57.288 56.400 -0.533 0.000 0.800 309 E CB -0.211 29.233 29.700 -0.428 0.000 0.746 309 E HN 0.367 nan 8.360 nan 0.000 0.452 310 A N 0.167 122.907 122.820 -0.134 0.000 1.883 310 A HA -0.215 4.096 4.320 -0.014 0.000 0.217 310 A C 2.419 179.944 177.584 -0.099 0.000 1.186 310 A CA 2.237 54.217 52.037 -0.096 0.000 0.624 310 A CB -1.113 17.841 19.000 -0.076 0.000 0.822 310 A HN 0.375 nan 8.150 nan 0.000 0.444 311 T N -0.794 113.680 114.554 -0.133 0.000 2.708 311 T HA -0.133 4.209 4.350 -0.014 0.000 0.266 311 T C 1.822 176.399 174.700 -0.204 0.000 1.037 311 T CA 1.453 63.406 62.100 -0.245 0.000 1.146 311 T CB -0.515 68.072 68.868 -0.467 0.000 0.865 311 T HN 0.599 nan 8.240 nan 0.000 0.435 312 H N 1.419 120.524 119.070 0.058 0.000 2.387 312 H HA 0.010 4.558 4.556 -0.014 0.000 0.299 312 H C 2.366 177.729 175.328 0.060 0.000 1.099 312 H CA 1.007 57.140 56.048 0.142 0.000 1.315 312 H CB -0.276 29.583 29.762 0.162 0.000 1.380 312 H HN 0.356 nan 8.280 nan 0.000 0.513 313 N N 0.633 119.382 118.700 0.082 0.000 2.188 313 N HA -0.077 4.655 4.740 -0.014 0.000 0.184 313 N C 2.173 177.712 175.510 0.050 0.000 1.018 313 N CA 0.436 53.521 53.050 0.058 0.000 0.858 313 N CB 0.030 38.505 38.487 -0.021 0.000 0.989 313 N HN 0.286 nan 8.380 nan 0.000 0.426 314 L N 1.044 122.240 121.223 -0.045 0.000 2.056 314 L HA -0.104 4.228 4.340 -0.014 0.000 0.207 314 L C 2.520 179.186 176.870 -0.339 0.000 1.078 314 L CA 0.579 55.378 54.840 -0.069 0.000 0.749 314 L CB -0.426 41.624 42.059 -0.016 0.000 0.901 314 L HN 0.155 nan 8.230 nan 0.000 0.433 315 L N -0.843 119.986 121.223 -0.657 0.000 1.989 315 L HA -0.292 4.039 4.340 -0.014 0.000 0.211 315 L C 2.552 179.258 176.870 -0.274 0.000 1.071 315 L CA 1.675 55.875 54.840 -1.067 0.000 0.749 315 L CB -0.283 41.335 42.059 -0.735 0.000 0.890 315 L HN 0.104 nan 8.230 nan 0.000 0.431 316 F N 0.203 120.134 119.950 -0.032 0.000 2.102 316 F HA -0.208 4.310 4.527 -0.015 0.000 0.298 316 F C 2.397 178.374 175.800 0.296 0.000 1.105 316 F CA 1.562 59.732 58.000 0.283 0.000 1.239 316 F CB -0.294 38.877 39.000 0.284 0.000 0.991 316 F HN 0.166 nan 8.300 nan 0.000 0.474 317 A N -0.777 122.300 122.820 0.429 0.000 1.933 317 A HA -0.166 4.146 4.320 -0.014 0.000 0.218 317 A C 2.130 179.916 177.584 0.336 0.000 1.175 317 A CA 2.276 54.524 52.037 0.351 0.000 0.628 317 A CB -1.286 17.834 19.000 0.201 0.000 0.814 317 A HN 0.437 nan 8.150 nan 0.000 0.444 318 T N -1.297 113.446 114.554 0.315 0.000 2.809 318 T HA -0.108 4.234 4.350 -0.014 0.000 0.260 318 T C 1.913 176.895 174.700 0.470 0.000 1.039 318 T CA 1.519 63.899 62.100 0.466 0.000 1.141 318 T CB -0.467 68.795 68.868 0.657 0.000 0.869 318 T HN 0.566 nan 8.240 nan 0.000 0.437 319 C N 0.089 119.621 119.300 0.387 0.000 2.505 319 C HA 0.295 4.747 4.460 -0.014 0.000 0.279 319 C C 2.248 177.551 174.990 0.521 0.000 1.316 319 C CA -0.459 58.813 59.018 0.423 0.000 1.720 319 C CB -1.044 26.848 27.740 0.254 0.000 2.050 319 C HN 0.546 nan 8.230 nan 0.000 0.493 320 F N 2.080 122.155 119.950 0.209 0.000 2.202 320 F HA 0.080 4.599 4.527 -0.014 0.000 0.279 320 F C 2.081 177.932 175.800 0.085 0.000 1.077 320 F CA 1.597 59.594 58.000 -0.005 0.000 1.193 320 F CB -0.512 37.998 39.000 -0.817 0.000 1.090 320 F HN 0.112 nan 8.300 nan 0.000 0.516 321 N N -0.533 118.424 118.700 0.428 0.000 2.058 321 N HA -0.159 4.573 4.740 -0.014 0.000 0.191 321 N C 1.521 177.209 175.510 0.296 0.000 1.037 321 N CA 2.403 55.689 53.050 0.392 0.000 0.848 321 N CB -0.506 38.234 38.487 0.421 0.000 1.021 321 N HN 0.247 nan 8.380 nan 0.000 0.422 322 T N -0.706 114.052 114.554 0.339 0.000 2.706 322 T HA -0.109 4.232 4.350 -0.014 0.000 0.255 322 T C 1.379 176.249 174.700 0.284 0.000 1.048 322 T CA 0.727 63.026 62.100 0.332 0.000 1.153 322 T CB -0.653 68.444 68.868 0.382 0.000 0.865 322 T HN 0.386 nan 8.240 nan 0.000 0.414 323 W N 2.018 123.416 121.300 0.163 0.000 2.358 323 W HA -0.020 4.632 4.660 -0.014 0.000 0.303 323 W C 2.429 178.972 176.519 0.040 0.000 1.208 323 W CA 1.385 58.803 57.345 0.121 0.000 1.274 323 W CB -0.756 28.837 29.460 0.222 0.000 1.138 323 W HN 0.300 nan 8.180 nan 0.000 0.515 324 G N 0.049 108.994 108.800 0.241 0.000 2.418 324 G HA2 -0.209 3.743 3.960 -0.014 0.000 0.217 324 G HA3 -0.209 3.743 3.960 -0.014 0.000 0.217 324 G C 1.676 176.472 174.900 -0.173 0.000 1.158 324 G CA 1.106 46.167 45.100 -0.065 0.000 0.771 324 G HN 0.503 nan 8.290 nan 0.000 0.545 325 G N 0.749 109.513 108.800 -0.059 0.000 2.418 325 G HA2 -0.204 3.748 3.960 -0.014 0.000 0.217 325 G HA3 -0.204 3.748 3.960 -0.014 0.000 0.217 325 G C 1.896 176.717 174.900 -0.132 0.000 1.158 325 G CA 0.999 46.083 45.100 -0.026 0.000 0.771 325 G HN 0.420 nan 8.290 nan 0.000 0.545 326 M N 0.091 119.548 119.600 -0.238 0.000 2.213 326 M HA 0.017 4.489 4.480 -0.014 0.000 0.263 326 M C 2.448 178.455 176.300 -0.488 0.000 1.062 326 M CA 1.401 56.398 55.300 -0.504 0.000 1.105 326 M CB -0.139 32.075 32.600 -0.642 0.000 1.385 326 M HN 0.230 nan 8.290 nan 0.000 0.417 327 K N 1.146 121.237 120.400 -0.515 0.000 2.147 327 K HA -0.130 4.182 4.320 -0.014 0.000 0.205 327 K C 1.519 177.988 176.600 -0.218 0.000 1.049 327 K CA 1.260 57.250 56.287 -0.495 0.000 0.936 327 K CB -0.017 32.035 32.500 -0.747 0.000 0.722 327 K HN 0.319 nan 8.250 nan 0.000 0.446 328 I N 0.350 120.829 120.570 -0.152 0.000 2.339 328 I HA -0.185 3.977 4.170 -0.014 0.000 0.245 328 I C 2.192 178.321 176.117 0.019 0.000 1.096 328 I CA 0.247 61.525 61.300 -0.036 0.000 1.408 328 I CB -0.163 37.834 38.000 -0.005 0.000 1.092 328 I HN 0.152 nan 8.210 nan 0.000 0.423 329 L N 0.460 121.686 121.223 0.005 0.000 2.005 329 L HA -0.163 4.169 4.340 -0.014 0.000 0.207 329 L C 2.278 179.287 176.870 0.233 0.000 1.072 329 L CA 2.020 56.914 54.840 0.090 0.000 0.744 329 L CB -0.686 41.407 42.059 0.056 0.000 0.895 329 L HN 0.007 nan 8.230 nan 0.000 0.433 330 F N 0.276 120.170 119.950 -0.093 0.000 2.102 330 F HA -0.039 4.480 4.527 -0.013 0.000 0.298 330 F C -0.185 175.632 175.800 0.028 0.000 1.105 330 F CA 0.929 58.845 58.000 -0.141 0.000 1.239 330 F CB -2.554 36.225 39.000 -0.368 0.000 0.991 330 F HN 0.195 nan 8.300 nan 0.000 0.474 331 P HA -0.119 nan 4.420 nan 0.000 0.217 331 P C 1.070 178.398 177.300 0.047 0.000 1.150 331 P CA 1.659 64.849 63.100 0.149 0.000 0.832 331 P CB -0.196 31.639 31.700 0.226 0.000 0.787 332 N N -1.076 117.676 118.700 0.086 0.000 2.166 332 N HA -0.105 4.626 4.740 -0.014 0.000 0.186 332 N C 1.737 177.275 175.510 0.047 0.000 1.019 332 N CA 1.044 54.133 53.050 0.065 0.000 0.856 332 N CB -0.349 38.193 38.487 0.092 0.000 0.993 332 N HN 0.121 nan 8.380 nan 0.000 0.426 333 M N 0.321 119.975 119.600 0.091 0.000 2.086 333 M HA -0.135 4.336 4.480 -0.014 0.000 0.261 333 M C 2.153 178.485 176.300 0.054 0.000 1.067 333 M CA 1.168 56.526 55.300 0.097 0.000 1.116 333 M CB -0.197 32.508 32.600 0.174 0.000 1.348 333 M HN 0.005 nan 8.290 nan 0.000 0.407 334 V N 0.697 120.617 119.914 0.010 0.000 2.332 334 V HA -0.307 3.805 4.120 -0.014 0.000 0.248 334 V C 2.348 178.438 176.094 -0.005 0.000 1.055 334 V CA 1.991 64.237 62.300 -0.090 0.000 1.038 334 V CB -0.831 30.716 31.823 -0.460 0.000 0.651 334 V HN 0.483 nan 8.190 nan 0.000 0.450 335 K N -0.152 120.211 120.400 -0.062 0.000 2.002 335 K HA -0.202 4.110 4.320 -0.014 0.000 0.209 335 K C 2.454 178.985 176.600 -0.115 0.000 1.048 335 K CA 1.392 57.642 56.287 -0.062 0.000 0.930 335 K CB -0.081 32.389 32.500 -0.050 0.000 0.714 335 K HN 0.250 nan 8.250 nan 0.000 0.438 336 R N 0.524 120.895 120.500 -0.215 0.000 2.073 336 R HA -0.014 4.318 4.340 -0.014 0.000 0.229 336 R C 2.383 178.331 176.300 -0.586 0.000 1.120 336 R CA 1.097 56.853 56.100 -0.573 0.000 0.967 336 R CB -0.616 29.163 30.300 -0.869 0.000 0.862 336 R HN 0.358 nan 8.270 nan 0.000 0.436 337 I N 0.259 120.700 120.570 -0.215 0.000 2.252 337 I HA -0.151 4.011 4.170 -0.014 0.000 0.245 337 I C 2.506 178.717 176.117 0.156 0.000 1.102 337 I CA 1.431 62.765 61.300 0.056 0.000 1.385 337 I CB -0.745 37.409 38.000 0.257 0.000 1.064 337 I HN 0.221 nan 8.210 nan 0.000 0.414 338 G N 0.883 109.779 108.800 0.161 0.000 2.446 338 G HA2 -0.252 3.699 3.960 -0.014 0.000 0.217 338 G HA3 -0.252 3.699 3.960 -0.014 0.000 0.217 338 G C 1.800 176.680 174.900 -0.032 0.000 1.168 338 G CA 0.545 45.699 45.100 0.090 0.000 0.771 338 G HN 0.303 nan 8.290 nan 0.000 0.551 339 R N 0.458 120.900 120.500 -0.096 0.000 2.189 339 R HA 0.089 4.421 4.340 -0.014 0.000 0.223 339 R C 2.866 179.063 176.300 -0.172 0.000 1.092 339 R CA 0.747 56.756 56.100 -0.152 0.000 0.989 339 R CB -0.232 29.959 30.300 -0.182 0.000 0.876 339 R HN 0.366 nan 8.270 nan 0.000 0.457 340 A N 0.970 123.699 122.820 -0.151 0.000 2.067 340 A HA 0.127 4.439 4.320 -0.014 0.000 0.219 340 A C 1.036 178.498 177.584 -0.203 0.000 1.158 340 A CA 1.144 53.127 52.037 -0.089 0.000 0.661 340 A CB -0.320 18.719 19.000 0.066 0.000 0.801 340 A HN 0.464 nan 8.150 nan 0.000 0.452 341 G N -2.730 105.837 108.800 -0.388 0.000 2.663 341 G HA2 -0.173 3.779 3.960 -0.014 0.000 0.686 341 G HA3 -0.173 3.779 3.960 -0.014 0.000 0.686 341 G C 0.055 174.493 174.900 -0.770 0.000 1.288 341 G CA 0.089 44.857 45.100 -0.554 0.000 0.836 341 G HN 0.570 nan 8.290 nan 0.000 0.584 342 H N 0.062 118.791 119.070 -0.568 0.000 2.423 342 H HA -0.068 4.479 4.556 -0.014 0.000 0.297 342 H C 2.714 177.876 175.328 -0.277 0.000 1.075 342 H CA 1.379 57.147 56.048 -0.467 0.000 1.342 342 H CB 0.224 29.859 29.762 -0.212 0.000 1.395 342 H HN 0.361 nan 8.280 nan 0.000 0.530 343 Q N 0.574 120.306 119.800 -0.112 0.000 2.084 343 Q HA -0.109 4.222 4.340 -0.014 0.000 0.202 343 Q C 2.673 178.611 176.000 -0.103 0.000 0.978 343 Q CA 0.900 56.653 55.803 -0.085 0.000 0.844 343 Q CB -0.431 28.259 28.738 -0.081 0.000 0.898 343 Q HN 0.356 nan 8.270 nan 0.000 0.426 344 V N 0.691 120.521 119.914 -0.140 0.000 2.343 344 V HA -0.276 3.836 4.120 -0.014 0.000 0.247 344 V C 2.048 178.068 176.094 -0.123 0.000 1.051 344 V CA 1.943 64.176 62.300 -0.111 0.000 1.036 344 V CB -0.775 31.009 31.823 -0.066 0.000 0.654 344 V HN 0.479 nan 8.190 nan 0.000 0.451 345 H N 0.102 119.035 119.070 -0.229 0.000 2.319 345 H HA -0.175 4.373 4.556 -0.014 0.000 0.299 345 H C 2.366 177.484 175.328 -0.349 0.000 1.092 345 H CA 1.485 57.311 56.048 -0.369 0.000 1.302 345 H CB -0.055 29.688 29.762 -0.032 0.000 1.373 345 H HN 0.403 nan 8.280 nan 0.000 0.497 346 N N 0.813 119.491 118.700 -0.036 0.000 2.120 346 N HA -0.109 4.623 4.740 -0.014 0.000 0.188 346 N C 1.907 177.355 175.510 -0.102 0.000 1.024 346 N CA 0.932 53.953 53.050 -0.049 0.000 0.852 346 N CB -0.246 38.225 38.487 -0.026 0.000 1.003 346 N HN 0.355 nan 8.380 nan 0.000 0.424 347 R N 0.341 120.767 120.500 -0.123 0.000 2.081 347 R HA 0.035 4.367 4.340 -0.014 0.000 0.235 347 R C 2.233 178.431 176.300 -0.170 0.000 1.131 347 R CA 0.753 56.780 56.100 -0.121 0.000 0.960 347 R CB -0.375 29.862 30.300 -0.104 0.000 0.856 347 R HN 0.200 nan 8.270 nan 0.000 0.436 348 L N 0.054 121.095 121.223 -0.303 0.000 2.056 348 L HA -0.156 4.176 4.340 -0.014 0.000 0.207 348 L C 2.683 179.386 176.870 -0.280 0.000 1.078 348 L CA 1.259 55.865 54.840 -0.389 0.000 0.749 348 L CB -0.558 41.011 42.059 -0.817 0.000 0.901 348 L HN 0.249 nan 8.230 nan 0.000 0.433 349 A N -0.003 122.656 122.820 -0.268 0.000 1.883 349 A HA -0.290 4.022 4.320 -0.014 0.000 0.217 349 A C 2.185 179.746 177.584 -0.039 0.000 1.186 349 A CA 2.088 54.100 52.037 -0.042 0.000 0.624 349 A CB -0.581 18.444 19.000 0.042 0.000 0.822 349 A HN 0.417 nan 8.150 nan 0.000 0.444 350 E N 0.237 120.402 120.200 -0.058 0.000 2.058 350 E HA -0.240 4.101 4.350 -0.014 0.000 0.194 350 E C 1.988 178.563 176.600 -0.041 0.000 0.997 350 E CA 1.975 58.349 56.400 -0.042 0.000 0.801 350 E CB -0.383 29.291 29.700 -0.044 0.000 0.746 350 E HN 0.716 nan 8.360 nan 0.000 0.450 351 E N -0.178 119.988 120.200 -0.056 0.000 2.031 351 E HA -0.200 4.142 4.350 -0.014 0.000 0.193 351 E C 2.249 178.829 176.600 -0.033 0.000 0.994 351 E CA 1.641 58.014 56.400 -0.045 0.000 0.800 351 E CB -0.288 29.379 29.700 -0.056 0.000 0.752 351 E HN 0.413 nan 8.360 nan 0.000 0.447 352 I N 0.469 121.018 120.570 -0.035 0.000 2.179 352 I HA -0.262 3.899 4.170 -0.014 0.000 0.242 352 I C 2.775 178.884 176.117 -0.014 0.000 1.088 352 I CA 1.242 62.531 61.300 -0.019 0.000 1.357 352 I CB -0.205 37.795 38.000 0.000 0.000 1.051 352 I HN 0.077 nan 8.210 nan 0.000 0.409 353 R N 0.445 120.936 120.500 -0.014 0.000 2.092 353 R HA -0.121 4.211 4.340 -0.014 0.000 0.231 353 R C 2.538 178.830 176.300 -0.014 0.000 1.119 353 R CA 1.725 57.816 56.100 -0.015 0.000 0.970 353 R CB -0.408 29.882 30.300 -0.017 0.000 0.864 353 R HN 0.465 nan 8.270 nan 0.000 0.440 354 S N 0.168 115.859 115.700 -0.016 0.000 2.406 354 S HA -0.052 4.410 4.470 -0.014 0.000 0.228 354 S C 2.114 176.708 174.600 -0.010 0.000 1.020 354 S CA 0.872 59.064 58.200 -0.013 0.000 0.965 354 S CB -0.319 62.872 63.200 -0.015 0.000 0.798 354 S HN 0.035 nan 8.310 nan 0.000 0.488 355 V N 2.157 122.065 119.914 -0.009 0.000 2.358 355 V HA -0.059 4.053 4.120 -0.014 0.000 0.246 355 V C 2.444 178.538 176.094 -0.000 0.000 1.047 355 V CA 1.692 63.989 62.300 -0.004 0.000 1.035 355 V CB -0.689 31.131 31.823 -0.004 0.000 0.658 355 V HN 0.482 nan 8.190 nan 0.000 0.452 356 I N -0.082 120.487 120.570 -0.000 0.000 2.286 356 I HA -0.262 3.899 4.170 -0.014 0.000 0.248 356 I C 2.551 178.669 176.117 0.002 0.000 1.115 356 I CA 1.698 63.001 61.300 0.005 0.000 1.392 356 I CB -0.393 37.610 38.000 0.004 0.000 1.065 356 I HN 0.276 nan 8.210 nan 0.000 0.418 357 K N 1.080 121.478 120.400 -0.003 0.000 2.057 357 K HA -0.214 4.097 4.320 -0.014 0.000 0.207 357 K C 2.325 178.923 176.600 -0.003 0.000 1.049 357 K CA 1.903 58.188 56.287 -0.004 0.000 0.931 357 K CB -0.106 32.390 32.500 -0.007 0.000 0.714 357 K HN 0.353 nan 8.250 nan 0.000 0.440 358 S N 0.127 115.825 115.700 -0.003 0.000 2.442 358 S HA -0.132 4.329 4.470 -0.014 0.000 0.236 358 S C 1.436 176.036 174.600 -0.000 0.000 1.007 358 S CA 1.141 59.340 58.200 -0.002 0.000 0.965 358 S CB -0.290 62.909 63.200 -0.002 0.000 0.773 358 S HN 0.357 nan 8.310 nan 0.000 0.504 359 N N 0.737 119.438 118.700 0.002 0.000 2.295 359 N HA 0.180 4.912 4.740 -0.014 0.000 0.221 359 N C 0.754 176.265 175.510 0.002 0.000 1.129 359 N CA 0.496 53.547 53.050 0.003 0.000 0.836 359 N CB -0.043 38.449 38.487 0.008 0.000 1.040 359 N HN 0.657 nan 8.380 nan 0.000 0.494 360 G N 0.412 109.213 108.800 0.001 0.000 2.225 360 G HA2 -0.297 3.655 3.960 -0.014 0.000 0.267 360 G HA3 -0.297 3.655 3.960 -0.014 0.000 0.267 360 G C 0.865 175.767 174.900 0.003 0.000 1.024 360 G CA 0.387 45.487 45.100 0.001 0.000 0.784 360 G HN 0.621 nan 8.290 nan 0.000 0.507 361 G N -1.653 107.150 108.800 0.005 0.000 2.184 361 G HA2 -0.258 3.693 3.960 -0.014 0.000 0.264 361 G HA3 -0.258 3.693 3.960 -0.014 0.000 0.264 361 G C 0.090 175.001 174.900 0.017 0.000 0.975 361 G CA 0.820 45.925 45.100 0.008 0.000 0.642 361 G HN 0.960 nan 8.290 nan 0.000 0.536 362 E N -0.123 120.088 120.200 0.017 0.000 2.174 362 E HA 0.462 4.803 4.350 -0.014 0.000 0.282 362 E C -0.209 176.416 176.600 0.041 0.000 0.992 362 E CA -0.830 55.584 56.400 0.024 0.000 0.803 362 E CB 1.967 31.670 29.700 0.006 0.000 1.090 362 E HN 0.252 nan 8.360 nan 0.000 0.396 363 L N 3.814 125.086 121.223 0.082 0.000 2.265 363 L HA 0.257 4.589 4.340 -0.014 0.000 0.288 363 L C -0.077 176.889 176.870 0.161 0.000 1.058 363 L CA 0.240 55.168 54.840 0.147 0.000 0.809 363 L CB 0.693 42.870 42.059 0.198 0.000 1.179 363 L HN 0.560 nan 8.230 nan 0.000 0.429 364 T N 1.467 116.085 114.554 0.107 0.000 2.865 364 T HA 0.346 4.687 4.350 -0.014 0.000 0.294 364 T C 1.048 175.784 174.700 0.060 0.000 1.119 364 T CA -0.910 61.137 62.100 -0.089 0.000 1.007 364 T CB 0.988 69.793 68.868 -0.106 0.000 1.225 364 T HN 0.408 nan 8.240 nan 0.000 0.515 365 M N 0.800 120.369 119.600 -0.052 0.000 2.108 365 M HA 0.033 4.505 4.480 -0.014 0.000 0.261 365 M C 2.500 178.835 176.300 0.059 0.000 1.066 365 M CA 2.263 57.621 55.300 0.097 0.000 1.107 365 M CB -1.833 30.787 32.600 0.034 0.000 1.356 365 M HN 0.984 nan 8.290 nan 0.000 0.406 366 G N -0.308 108.500 108.800 0.014 0.000 2.408 366 G HA2 -0.041 3.910 3.960 -0.014 0.000 0.217 366 G HA3 -0.041 3.910 3.960 -0.014 0.000 0.217 366 G C 1.674 176.588 174.900 0.023 0.000 1.150 366 G CA 1.111 46.219 45.100 0.014 0.000 0.776 366 G HN 0.542 nan 8.290 nan 0.000 0.542 367 A N 0.955 123.793 122.820 0.029 0.000 1.908 367 A HA -0.002 4.310 4.320 -0.014 0.000 0.218 367 A C 2.382 179.986 177.584 0.033 0.000 1.181 367 A CA 1.343 53.398 52.037 0.031 0.000 0.627 367 A CB -0.389 18.636 19.000 0.041 0.000 0.818 367 A HN 0.382 nan 8.150 nan 0.000 0.445 368 I N -0.331 120.270 120.570 0.052 0.000 2.286 368 I HA -0.216 3.945 4.170 -0.014 0.000 0.248 368 I C 2.208 178.333 176.117 0.013 0.000 1.115 368 I CA 1.141 62.457 61.300 0.025 0.000 1.392 368 I CB -0.383 37.638 38.000 0.034 0.000 1.065 368 I HN 0.261 nan 8.210 nan 0.000 0.418 369 E N 1.070 121.285 120.200 0.026 0.000 2.267 369 E HA -0.202 4.140 4.350 -0.014 0.000 0.197 369 E C 1.945 178.558 176.600 0.022 0.000 0.998 369 E CA 1.051 57.467 56.400 0.026 0.000 0.830 369 E CB -0.163 29.556 29.700 0.032 0.000 0.751 369 E HN 0.481 nan 8.360 nan 0.000 0.491 370 K N -0.310 120.100 120.400 0.016 0.000 2.365 370 K HA 0.129 4.441 4.320 -0.014 0.000 0.197 370 K C 0.710 177.313 176.600 0.005 0.000 1.042 370 K CA 0.148 56.442 56.287 0.011 0.000 0.987 370 K CB 0.120 32.625 32.500 0.008 0.000 0.779 370 K HN 0.069 nan 8.250 nan 0.000 0.484 371 M N 1.554 121.153 119.600 -0.001 0.000 3.213 371 M HA 0.054 4.526 4.480 -0.014 0.000 0.275 371 M C 0.361 176.656 176.300 -0.009 0.000 1.424 371 M CA 0.162 55.454 55.300 -0.013 0.000 1.561 371 M CB 0.373 32.958 32.600 -0.025 0.000 1.109 371 M HN 0.062 nan 8.290 nan 0.000 0.552 372 E N 0.880 121.083 120.200 0.004 0.000 2.051 372 E HA -0.211 4.130 4.350 -0.014 0.000 0.192 372 E C 1.769 178.383 176.600 0.023 0.000 0.991 372 E CA 1.157 57.572 56.400 0.024 0.000 0.799 372 E CB 0.084 29.800 29.700 0.027 0.000 0.748 372 E HN 0.551 nan 8.360 nan 0.000 0.449 373 L N 1.022 122.243 121.223 -0.003 0.000 2.093 373 L HA -0.116 4.216 4.340 -0.014 0.000 0.208 373 L C 2.224 179.083 176.870 -0.018 0.000 1.085 373 L CA 1.796 56.629 54.840 -0.013 0.000 0.755 373 L CB -0.624 41.410 42.059 -0.043 0.000 0.904 373 L HN 0.018 nan 8.230 nan 0.000 0.435 374 T N -0.286 114.246 114.554 -0.037 0.000 2.708 374 T HA -0.202 4.139 4.350 -0.014 0.000 0.266 374 T C 1.867 176.523 174.700 -0.073 0.000 1.037 374 T CA 1.762 63.833 62.100 -0.049 0.000 1.146 374 T CB -0.160 68.673 68.868 -0.057 0.000 0.865 374 T HN 0.347 nan 8.240 nan 0.000 0.435 375 K N 0.969 121.321 120.400 -0.080 0.000 2.063 375 K HA -0.087 4.225 4.320 -0.014 0.000 0.208 375 K C 2.772 179.301 176.600 -0.118 0.000 1.048 375 K CA 1.465 57.651 56.287 -0.168 0.000 0.928 375 K CB -0.350 32.106 32.500 -0.073 0.000 0.713 375 K HN 0.211 nan 8.250 nan 0.000 0.442 376 S N 0.683 116.432 115.700 0.082 0.000 2.368 376 S HA -0.101 4.361 4.470 -0.014 0.000 0.224 376 S C 2.062 176.777 174.600 0.191 0.000 1.029 376 S CA 0.956 59.312 58.200 0.260 0.000 0.988 376 S CB -0.154 63.172 63.200 0.210 0.000 0.838 376 S HN 0.082 nan 8.310 nan 0.000 0.462 377 V N 1.540 121.493 119.914 0.065 0.000 2.332 377 V HA -0.130 3.981 4.120 -0.014 0.000 0.248 377 V C 2.475 178.631 176.094 0.104 0.000 1.055 377 V CA 1.804 64.144 62.300 0.067 0.000 1.038 377 V CB -0.651 31.226 31.823 0.089 0.000 0.651 377 V HN 0.428 nan 8.190 nan 0.000 0.450 378 V N -1.212 118.699 119.914 -0.005 0.000 2.295 378 V HA -0.256 3.856 4.120 -0.014 0.000 0.246 378 V C 2.224 178.302 176.094 -0.026 0.000 1.049 378 V CA 1.987 64.245 62.300 -0.070 0.000 1.024 378 V CB -0.759 30.924 31.823 -0.233 0.000 0.648 378 V HN 0.514 nan 8.190 nan 0.000 0.447 379 Y N 0.482 120.772 120.300 -0.017 0.000 2.224 379 Y HA -0.173 4.369 4.550 -0.014 0.000 0.289 379 Y C 2.526 178.455 175.900 0.048 0.000 1.146 379 Y CA 1.534 59.561 58.100 -0.122 0.000 1.182 379 Y CB -0.550 37.626 38.460 -0.473 0.000 0.983 379 Y HN 0.314 nan 8.280 nan 0.000 0.524 380 E N -0.580 119.825 120.200 0.341 0.000 2.150 380 E HA -0.138 4.203 4.350 -0.014 0.000 0.193 380 E C 2.130 178.904 176.600 0.290 0.000 0.985 380 E CA 1.283 57.815 56.400 0.221 0.000 0.814 380 E CB -0.475 29.062 29.700 -0.272 0.000 0.752 380 E HN 0.397 nan 8.360 nan 0.000 0.466 381 C N -0.145 119.380 119.300 0.375 0.000 2.429 381 C HA -0.035 4.416 4.460 -0.014 0.000 0.277 381 C C 2.545 177.703 174.990 0.281 0.000 1.262 381 C CA 0.598 59.873 59.018 0.430 0.000 1.733 381 C CB -1.038 26.869 27.740 0.278 0.000 2.010 381 C HN 0.445 nan 8.230 nan 0.000 0.483 382 L N 0.183 121.510 121.223 0.174 0.000 2.156 382 L HA -0.090 4.242 4.340 -0.014 0.000 0.208 382 L C 2.860 179.852 176.870 0.202 0.000 1.095 382 L CA 1.202 56.112 54.840 0.117 0.000 0.770 382 L CB -0.672 41.373 42.059 -0.024 0.000 0.914 382 L HN 0.344 nan 8.230 nan 0.000 0.439 383 R N -0.153 120.477 120.500 0.217 0.000 2.062 383 R HA -0.177 4.155 4.340 -0.014 0.000 0.229 383 R C 2.380 178.751 176.300 0.118 0.000 1.128 383 R CA 1.520 57.708 56.100 0.147 0.000 0.960 383 R CB -0.285 30.083 30.300 0.113 0.000 0.855 383 R HN 0.205 nan 8.270 nan 0.000 0.432 384 F N 0.900 120.900 119.950 0.084 0.000 2.206 384 F HA -0.030 4.489 4.527 -0.014 0.000 0.298 384 F C 0.631 176.484 175.800 0.088 0.000 1.090 384 F CA 1.178 59.237 58.000 0.100 0.000 1.323 384 F CB 0.359 39.519 39.000 0.267 0.000 1.028 384 F HN 0.023 nan 8.300 nan 0.000 0.492 385 E N 0.656 121.003 120.200 0.245 0.000 3.117 385 E HA 0.247 4.589 4.350 -0.014 0.000 0.262 385 E C -2.601 174.071 176.600 0.119 0.000 1.202 385 E CA -2.475 54.014 56.400 0.148 0.000 0.853 385 E CB 0.629 30.483 29.700 0.256 0.000 1.426 385 E HN -0.064 nan 8.360 nan 0.000 0.387 386 P HA -0.011 nan 4.420 nan 0.000 0.261 386 P C -2.196 175.179 177.300 0.125 0.000 1.183 386 P CA -0.801 62.373 63.100 0.123 0.000 0.761 386 P CB 0.575 32.311 31.700 0.061 0.000 0.785 387 P HA -0.095 nan 4.420 nan 0.000 0.217 387 P C -0.075 177.317 177.300 0.153 0.000 1.150 387 P CA 1.211 64.391 63.100 0.133 0.000 0.832 387 P CB 0.257 32.025 31.700 0.114 0.000 0.787 388 V N 0.389 120.422 119.914 0.199 0.000 2.334 388 V HA 0.126 4.238 4.120 -0.014 0.000 0.281 388 V C 1.449 177.654 176.094 0.186 0.000 1.016 388 V CA 0.034 62.459 62.300 0.207 0.000 0.832 388 V CB 0.852 32.820 31.823 0.241 0.000 0.999 388 V HN 0.109 nan 8.190 nan 0.000 0.439 389 T N 1.160 115.821 114.554 0.179 0.000 3.067 389 T HA 0.247 4.589 4.350 -0.014 0.000 0.257 389 T C 0.709 175.500 174.700 0.153 0.000 1.105 389 T CA 0.636 62.787 62.100 0.085 0.000 1.104 389 T CB 0.310 69.230 68.868 0.086 0.000 0.925 389 T HN 0.745 nan 8.240 nan 0.000 0.498 390 A N 1.241 124.230 122.820 0.283 0.000 2.267 390 A HA 0.743 5.055 4.320 -0.014 0.000 0.315 390 A C -0.739 176.989 177.584 0.240 0.000 1.297 390 A CA -0.771 51.459 52.037 0.321 0.000 0.865 390 A CB 0.934 20.313 19.000 0.632 0.000 1.165 390 A HN 0.342 nan 8.150 nan 0.000 0.513 391 Q N 0.863 120.650 119.800 -0.021 0.000 2.337 391 Q HA 0.661 4.993 4.340 -0.014 0.000 0.266 391 Q C -1.603 174.297 176.000 -0.167 0.000 1.023 391 Q CA -0.046 55.769 55.803 0.021 0.000 0.829 391 Q CB 2.004 30.747 28.738 0.008 0.000 1.306 391 Q HN 0.725 nan 8.270 nan 0.000 0.449 392 Y N -0.389 119.923 120.300 0.019 0.000 2.562 392 Y HA 0.895 5.438 4.550 -0.013 0.000 0.343 392 Y C 0.482 176.366 175.900 -0.028 0.000 1.025 392 Y CA -1.013 57.102 58.100 0.026 0.000 1.082 392 Y CB 2.778 41.299 38.460 0.102 0.000 1.264 392 Y HN 0.658 nan 8.280 nan 0.000 0.478 393 G N 1.442 110.315 108.800 0.122 0.000 2.755 393 G HA2 0.481 4.433 3.960 -0.014 0.000 0.297 393 G HA3 0.481 4.433 3.960 -0.014 0.000 0.297 393 G C -2.242 172.684 174.900 0.043 0.000 1.441 393 G CA -1.036 44.093 45.100 0.047 0.000 0.964 393 G HN 0.532 nan 8.290 nan 0.000 0.540 394 R N 1.556 122.076 120.500 0.033 0.000 2.255 394 R HA 0.631 4.963 4.340 -0.014 0.000 0.326 394 R C 0.543 176.846 176.300 0.004 0.000 0.986 394 R CA -0.462 55.652 56.100 0.024 0.000 0.847 394 R CB 1.097 31.409 30.300 0.021 0.000 1.111 394 R HN 0.745 nan 8.270 nan 0.000 0.452 395 A N 4.183 127.003 122.820 -0.000 0.000 2.548 395 A HA 0.033 4.345 4.320 -0.014 0.000 0.247 395 A C 0.495 178.076 177.584 -0.004 0.000 1.067 395 A CA 0.277 52.310 52.037 -0.007 0.000 0.757 395 A CB 0.299 19.296 19.000 -0.005 0.000 0.996 395 A HN 0.951 nan 8.150 nan 0.000 0.504 396 K N 0.891 121.287 120.400 -0.007 0.000 2.365 396 K HA 0.002 4.313 4.320 -0.014 0.000 0.197 396 K C 0.427 177.025 176.600 -0.004 0.000 1.042 396 K CA 1.292 57.575 56.287 -0.005 0.000 0.987 396 K CB 0.003 32.499 32.500 -0.007 0.000 0.779 396 K HN 0.877 nan 8.250 nan 0.000 0.484 397 K N -0.353 120.046 120.400 -0.003 0.000 2.578 397 K HA 0.221 4.532 4.320 -0.014 0.000 0.287 397 K C -1.768 174.832 176.600 0.000 0.000 1.010 397 K CA -0.995 55.291 56.287 -0.001 0.000 0.889 397 K CB 0.822 33.321 32.500 -0.002 0.000 1.514 397 K HN -0.329 nan 8.250 nan 0.000 0.424 398 D N 1.301 121.703 120.400 0.003 0.000 2.458 398 D HA 0.215 4.846 4.640 -0.014 0.000 0.243 398 D C -0.361 175.942 176.300 0.004 0.000 1.146 398 D CA 0.368 54.371 54.000 0.006 0.000 0.877 398 D CB 0.372 41.176 40.800 0.007 0.000 1.176 398 D HN 0.354 nan 8.370 nan 0.000 0.461 399 L N 1.065 122.292 121.223 0.007 0.000 2.354 399 L HA 0.534 4.865 4.340 -0.014 0.000 0.264 399 L C -0.501 176.378 176.870 0.016 0.000 1.008 399 L CA -1.266 53.577 54.840 0.005 0.000 0.819 399 L CB 2.095 44.152 42.059 -0.004 0.000 1.339 399 L HN -0.023 nan 8.230 nan 0.000 0.420 400 V N 3.256 123.178 119.914 0.013 0.000 2.334 400 V HA 0.422 4.534 4.120 -0.014 0.000 0.281 400 V C -0.011 176.098 176.094 0.026 0.000 1.016 400 V CA -0.259 62.055 62.300 0.022 0.000 0.832 400 V CB 1.523 33.349 31.823 0.006 0.000 0.999 400 V HN 0.468 nan 8.190 nan 0.000 0.439 401 I N 4.335 124.942 120.570 0.062 0.000 2.321 401 I HA 0.389 4.550 4.170 -0.014 0.000 0.291 401 I C 0.364 176.545 176.117 0.107 0.000 0.998 401 I CA -0.352 60.984 61.300 0.061 0.000 1.227 401 I CB 1.353 39.384 38.000 0.051 0.000 1.368 401 I HN 0.592 nan 8.210 nan 0.000 0.466 402 E N 4.455 124.682 120.200 0.046 0.000 2.227 402 E HA 0.324 4.666 4.350 -0.014 0.000 0.282 402 E C -0.529 176.090 176.600 0.032 0.000 1.015 402 E CA -0.194 56.226 56.400 0.033 0.000 0.823 402 E CB 2.060 31.756 29.700 -0.006 0.000 1.081 402 E HN 0.541 nan 8.360 nan 0.000 0.396 403 S N 0.948 116.693 115.700 0.077 0.000 2.713 403 S HA 0.186 4.647 4.470 -0.014 0.000 0.296 403 S C 0.991 175.561 174.600 -0.050 0.000 1.114 403 S CA -0.541 57.670 58.200 0.019 0.000 0.997 403 S CB 0.591 63.935 63.200 0.240 0.000 1.249 403 S HN 0.589 nan 8.310 nan 0.000 0.534 404 H N 0.806 119.927 119.070 0.086 0.000 2.389 404 H HA 0.063 4.611 4.556 -0.014 0.000 0.299 404 H C 0.467 175.817 175.328 0.037 0.000 1.081 404 H CA 1.573 57.651 56.048 0.050 0.000 1.345 404 H CB 0.125 29.912 29.762 0.042 0.000 1.393 404 H HN 0.554 nan 8.280 nan 0.000 0.520 405 D N -0.871 119.625 120.400 0.159 0.000 2.500 405 D HA 0.379 5.011 4.640 -0.014 0.000 0.218 405 D C 0.318 176.623 176.300 0.009 0.000 1.140 405 D CA 0.197 54.246 54.000 0.083 0.000 0.830 405 D CB 1.362 42.217 40.800 0.092 0.000 1.055 405 D HN 0.187 nan 8.370 nan 0.000 0.512 406 A N 0.432 123.235 122.820 -0.028 0.000 2.609 406 A HA 0.764 5.076 4.320 -0.014 0.000 0.291 406 A C -1.534 175.858 177.584 -0.320 0.000 1.096 406 A CA -0.505 51.393 52.037 -0.231 0.000 0.684 406 A CB 1.684 20.442 19.000 -0.403 0.000 1.282 406 A HN 0.030 nan 8.150 nan 0.000 0.412 407 A N 0.045 122.594 122.820 -0.451 0.000 2.355 407 A HA 0.907 5.219 4.320 -0.014 0.000 0.324 407 A C -1.244 175.992 177.584 -0.580 0.000 1.117 407 A CA -0.386 51.452 52.037 -0.332 0.000 0.785 407 A CB 0.548 19.459 19.000 -0.147 0.000 1.254 407 A HN 0.903 nan 8.150 nan 0.000 0.453 408 F N 0.569 120.507 119.950 -0.020 0.000 2.551 408 F HA 0.475 4.994 4.527 -0.014 0.000 0.316 408 F C 0.331 176.119 175.800 -0.020 0.000 1.089 408 F CA -0.518 57.471 58.000 -0.018 0.000 0.915 408 F CB 2.481 41.468 39.000 -0.021 0.000 1.186 408 F HN 0.412 nan 8.300 nan 0.000 0.456 409 K N 2.713 123.206 120.400 0.155 0.000 2.185 409 K HA 0.689 5.001 4.320 -0.014 0.000 0.269 409 K C -0.971 175.678 176.600 0.082 0.000 0.987 409 K CA -0.849 55.489 56.287 0.085 0.000 0.865 409 K CB 2.120 34.647 32.500 0.044 0.000 1.090 409 K HN 0.507 nan 8.250 nan 0.000 0.450 410 V N -0.403 119.543 119.914 0.054 0.000 2.769 410 V HA 0.527 4.639 4.120 -0.014 0.000 0.312 410 V C -0.563 175.547 176.094 0.025 0.000 1.061 410 V CA -1.145 61.178 62.300 0.038 0.000 0.931 410 V CB 1.772 33.609 31.823 0.022 0.000 1.010 410 V HN 0.521 nan 8.190 nan 0.000 0.433 411 K N 2.341 122.756 120.400 0.024 0.000 2.098 411 K HA 0.680 4.991 4.320 -0.014 0.000 0.261 411 K C 0.356 176.964 176.600 0.013 0.000 0.987 411 K CA 0.024 56.322 56.287 0.018 0.000 0.916 411 K CB 1.851 34.363 32.500 0.020 0.000 1.039 411 K HN 1.175 nan 8.250 nan 0.000 0.455 412 A N 0.627 123.452 122.820 0.008 0.000 2.567 412 A HA 0.322 4.634 4.320 -0.014 0.000 0.240 412 A C 1.248 178.835 177.584 0.005 0.000 1.053 412 A CA 1.326 53.366 52.037 0.005 0.000 0.755 412 A CB -0.736 18.265 19.000 0.003 0.000 0.978 412 A HN 0.929 nan 8.150 nan 0.000 0.507 413 G N 1.402 110.205 108.800 0.004 0.000 2.234 413 G HA2 -0.197 3.755 3.960 -0.014 0.000 0.235 413 G HA3 -0.197 3.755 3.960 -0.014 0.000 0.235 413 G C 0.104 175.009 174.900 0.008 0.000 0.997 413 G CA 0.298 45.400 45.100 0.004 0.000 0.623 413 G HN 0.884 nan 8.290 nan 0.000 0.514 414 E N 0.408 120.616 120.200 0.013 0.000 2.384 414 E HA 0.364 4.706 4.350 -0.014 0.000 0.266 414 E C 0.355 176.972 176.600 0.029 0.000 1.012 414 E CA -0.161 56.253 56.400 0.022 0.000 0.901 414 E CB 0.708 30.426 29.700 0.029 0.000 0.967 414 E HN 0.290 nan 8.360 nan 0.000 0.435 415 M N 4.415 124.042 119.600 0.045 0.000 2.120 415 M HA 0.186 4.658 4.480 -0.014 0.000 0.354 415 M C -1.365 174.989 176.300 0.090 0.000 1.287 415 M CA 0.106 55.456 55.300 0.083 0.000 1.103 415 M CB 0.148 32.817 32.600 0.114 0.000 1.623 415 M HN 0.364 nan 8.290 nan 0.000 0.471 416 L N 5.901 127.159 121.223 0.060 0.000 2.325 416 L HA 0.490 4.822 4.340 -0.014 0.000 0.279 416 L C -1.106 175.754 176.870 -0.016 0.000 1.054 416 L CA -0.814 54.019 54.840 -0.011 0.000 0.804 416 L CB 1.043 43.044 42.059 -0.097 0.000 1.200 416 L HN 0.697 nan 8.230 nan 0.000 0.436 417 Y N 1.311 121.450 120.300 -0.269 0.000 2.457 417 Y HA 0.703 5.245 4.550 -0.013 0.000 0.343 417 Y C -0.355 175.286 175.900 -0.432 0.000 0.994 417 Y CA -0.788 57.025 58.100 -0.478 0.000 1.031 417 Y CB 2.183 40.360 38.460 -0.472 0.000 1.246 417 Y HN 0.498 nan 8.280 nan 0.000 0.449 418 G N 3.978 111.987 108.800 -1.319 0.000 2.530 418 G HA2 0.349 4.301 3.960 -0.014 0.000 0.316 418 G HA3 0.349 4.301 3.960 -0.014 0.000 0.316 418 G C -2.465 171.859 174.900 -0.959 0.000 1.298 418 G CA -0.696 43.807 45.100 -0.996 0.000 0.948 418 G HN 0.652 nan 8.290 nan 0.000 0.486 419 Y N 2.193 122.037 120.300 -0.761 0.000 2.518 419 Y HA 0.221 4.762 4.550 -0.014 0.000 0.344 419 Y C 1.646 177.465 175.900 -0.135 0.000 0.982 419 Y CA -0.466 57.381 58.100 -0.423 0.000 1.234 419 Y CB 1.268 39.350 38.460 -0.629 0.000 1.114 419 Y HN 0.702 nan 8.280 nan 0.000 0.515 420 Q N 5.491 125.101 119.800 -0.316 0.000 2.096 420 Q HA -0.132 4.200 4.340 -0.014 0.000 0.204 420 Q C -0.898 174.802 176.000 -0.499 0.000 0.982 420 Q CA 1.709 57.242 55.803 -0.451 0.000 0.850 420 Q CB -0.484 28.104 28.738 -0.250 0.000 0.901 420 Q HN 0.540 nan 8.270 nan 0.000 0.422 421 P HA -0.159 nan 4.420 nan 0.000 0.219 421 P C 0.796 177.959 177.300 -0.228 0.000 1.146 421 P CA 1.141 63.991 63.100 -0.417 0.000 0.808 421 P CB -0.039 31.372 31.700 -0.481 0.000 0.779 422 L N -1.850 119.288 121.223 -0.142 0.000 2.395 422 L HA 0.005 4.337 4.340 -0.014 0.000 0.218 422 L C 2.299 179.151 176.870 -0.030 0.000 1.130 422 L CA 0.818 55.668 54.840 0.017 0.000 0.826 422 L CB -0.675 41.478 42.059 0.157 0.000 0.941 422 L HN -0.043 nan 8.230 nan 0.000 0.451 423 A N -0.212 122.510 122.820 -0.163 0.000 1.935 423 A HA -0.122 4.190 4.320 -0.014 0.000 0.214 423 A C 2.321 179.877 177.584 -0.047 0.000 1.178 423 A CA 1.697 53.630 52.037 -0.173 0.000 0.640 423 A CB -0.560 18.096 19.000 -0.573 0.000 0.825 423 A HN 0.431 nan 8.150 nan 0.000 0.447 424 T N -3.539 110.964 114.554 -0.085 0.000 3.065 424 T HA 0.150 4.492 4.350 -0.014 0.000 0.252 424 T C 1.280 175.983 174.700 0.004 0.000 1.099 424 T CA 0.252 62.381 62.100 0.048 0.000 1.063 424 T CB -0.096 68.757 68.868 -0.025 0.000 0.948 424 T HN 0.385 nan 8.240 nan 0.000 0.506 425 R N 1.482 121.965 120.500 -0.029 0.000 2.609 425 R HA 0.225 4.556 4.340 -0.014 0.000 0.326 425 R C -0.421 175.926 176.300 0.079 0.000 1.090 425 R CA -0.348 55.737 56.100 -0.024 0.000 1.072 425 R CB 0.112 30.330 30.300 -0.137 0.000 1.330 425 R HN 0.290 nan 8.270 nan 0.000 0.572 426 D N 2.411 122.901 120.400 0.150 0.000 2.358 426 D HA 0.024 4.655 4.640 -0.014 0.000 0.258 426 D C -1.352 175.011 176.300 0.106 0.000 1.223 426 D CA -2.119 51.956 54.000 0.124 0.000 0.886 426 D CB 1.412 42.299 40.800 0.146 0.000 1.120 426 D HN 0.031 nan 8.370 nan 0.000 0.482 427 P HA -0.050 nan 4.420 nan 0.000 0.237 427 P C 0.491 177.756 177.300 -0.057 0.000 1.178 427 P CA 0.593 63.706 63.100 0.023 0.000 0.766 427 P CB 0.291 32.000 31.700 0.015 0.000 0.876 428 K N -0.816 119.495 120.400 -0.148 0.000 2.444 428 K HA 0.189 4.501 4.320 -0.014 0.000 0.193 428 K C 1.606 178.063 176.600 -0.239 0.000 1.024 428 K CA 0.387 56.496 56.287 -0.296 0.000 1.077 428 K CB 0.123 32.173 32.500 -0.750 0.000 0.833 428 K HN 0.237 nan 8.250 nan 0.000 0.517 429 I N -1.118 119.336 120.570 -0.193 0.000 3.673 429 I HA 0.087 4.248 4.170 -0.014 0.000 0.281 429 I C -0.094 175.739 176.117 -0.473 0.000 1.182 429 I CA -0.018 61.044 61.300 -0.396 0.000 1.391 429 I CB 0.582 38.258 38.000 -0.539 0.000 1.383 429 I HN -0.127 nan 8.210 nan 0.000 0.456 430 F N 2.356 122.248 119.950 -0.097 0.000 2.436 430 F HA 0.256 4.775 4.527 -0.014 0.000 0.340 430 F C 0.177 175.943 175.800 -0.058 0.000 1.113 430 F CA -1.459 56.500 58.000 -0.067 0.000 1.022 430 F CB 0.697 39.676 39.000 -0.035 0.000 1.128 430 F HN 0.023 nan 8.300 nan 0.000 0.466 431 D N 1.286 121.758 120.400 0.120 0.000 2.361 431 D HA 0.139 4.771 4.640 -0.014 0.000 0.239 431 D C 0.034 176.380 176.300 0.075 0.000 1.200 431 D CA -0.451 53.587 54.000 0.064 0.000 0.915 431 D CB 0.361 41.172 40.800 0.019 0.000 1.170 431 D HN 0.611 nan 8.370 nan 0.000 0.444 432 R N -0.016 120.512 120.500 0.046 0.000 3.301 432 R HA -0.197 4.135 4.340 -0.014 0.000 0.249 432 R C 1.075 177.417 176.300 0.071 0.000 0.964 432 R CA 0.519 56.646 56.100 0.044 0.000 0.653 432 R CB -1.939 28.370 30.300 0.015 0.000 1.043 432 R HN 0.569 nan 8.270 nan 0.000 0.454 433 A N 0.225 123.097 122.820 0.088 0.000 1.972 433 A HA -0.171 4.140 4.320 -0.014 0.000 0.219 433 A C 1.456 179.100 177.584 0.100 0.000 1.169 433 A CA 1.593 53.688 52.037 0.095 0.000 0.635 433 A CB 0.031 19.098 19.000 0.110 0.000 0.810 433 A HN 0.361 nan 8.150 nan 0.000 0.446 434 D N -0.608 119.872 120.400 0.132 0.000 2.342 434 D HA 0.112 4.744 4.640 -0.014 0.000 0.221 434 D C 0.232 176.780 176.300 0.414 0.000 1.101 434 D CA 0.118 54.245 54.000 0.211 0.000 0.837 434 D CB 0.227 41.105 40.800 0.130 0.000 0.938 434 D HN 0.680 nan 8.370 nan 0.000 0.508 435 E N 0.260 120.645 120.200 0.308 0.000 2.191 435 E HA 0.177 4.518 4.350 -0.014 0.000 0.274 435 E C -0.994 175.681 176.600 0.125 0.000 0.948 435 E CA -0.741 55.776 56.400 0.195 0.000 0.802 435 E CB 1.256 31.001 29.700 0.075 0.000 1.137 435 E HN -0.167 nan 8.360 nan 0.000 0.397 436 F N 5.199 124.959 119.950 -0.317 0.000 2.438 436 F HA 0.247 4.766 4.527 -0.014 0.000 0.360 436 F C -0.993 174.691 175.800 -0.194 0.000 1.118 436 F CA -0.353 57.388 58.000 -0.431 0.000 1.164 436 F CB 0.549 39.120 39.000 -0.715 0.000 1.131 436 F HN 0.133 nan 8.300 nan 0.000 0.527 437 V N 10.055 129.675 119.914 -0.490 0.000 2.275 437 V HA 0.190 4.302 4.120 -0.014 0.000 0.272 437 V C -1.657 174.164 176.094 -0.456 0.000 1.028 437 V CA -1.339 60.758 62.300 -0.340 0.000 0.810 437 V CB 1.093 32.776 31.823 -0.233 0.000 1.043 437 V HN 0.625 nan 8.190 nan 0.000 0.453 438 P HA -0.197 nan 4.420 nan 0.000 0.216 438 P C 1.253 178.459 177.300 -0.157 0.000 1.150 438 P CA 1.181 64.118 63.100 -0.271 0.000 0.843 438 P CB 0.270 31.923 31.700 -0.079 0.000 0.787 439 E N -0.414 119.706 120.200 -0.132 0.000 2.437 439 E HA -0.051 4.291 4.350 -0.014 0.000 0.189 439 E C 1.747 178.284 176.600 -0.105 0.000 1.054 439 E CA -0.034 56.319 56.400 -0.077 0.000 0.874 439 E CB -0.552 29.111 29.700 -0.063 0.000 1.011 439 E HN 0.203 nan 8.360 nan 0.000 0.474 440 R N 0.327 120.696 120.500 -0.219 0.000 2.117 440 R HA -0.117 4.215 4.340 -0.014 0.000 0.243 440 R C 0.608 176.648 176.300 -0.434 0.000 1.143 440 R CA 1.578 57.429 56.100 -0.415 0.000 0.968 440 R CB -0.122 29.741 30.300 -0.728 0.000 0.863 440 R HN 0.141 nan 8.270 nan 0.000 0.444 441 F N -0.196 119.781 119.950 0.045 0.000 2.639 441 F HA 0.228 4.747 4.527 -0.014 0.000 0.302 441 F C 0.041 175.887 175.800 0.078 0.000 1.097 441 F CA -0.495 57.554 58.000 0.082 0.000 1.294 441 F CB 0.664 39.745 39.000 0.136 0.000 1.027 441 F HN -0.268 nan 8.300 nan 0.000 0.550 442 V N 1.176 121.182 119.914 0.154 0.000 2.572 442 V HA 0.527 4.639 4.120 -0.014 0.000 0.291 442 V C 0.794 176.936 176.094 0.079 0.000 1.039 442 V CA 0.126 62.489 62.300 0.105 0.000 1.055 442 V CB 0.120 31.972 31.823 0.048 0.000 0.969 442 V HN 0.571 nan 8.190 nan 0.000 0.482 443 G N 3.888 112.736 108.800 0.080 0.000 2.756 443 G HA2 -0.175 3.777 3.960 -0.014 0.000 0.678 443 G HA3 -0.175 3.777 3.960 -0.014 0.000 0.678 443 G C 0.439 175.378 174.900 0.064 0.000 1.349 443 G CA 0.284 45.418 45.100 0.058 0.000 0.847 443 G HN 0.786 nan 8.290 nan 0.000 0.548 444 E N -0.434 119.795 120.200 0.047 0.000 2.058 444 E HA -0.190 4.151 4.350 -0.014 0.000 0.194 444 E C 2.169 178.798 176.600 0.048 0.000 0.997 444 E CA 1.766 58.192 56.400 0.044 0.000 0.801 444 E CB -0.063 29.655 29.700 0.030 0.000 0.746 444 E HN 0.510 nan 8.360 nan 0.000 0.450 445 E N -0.386 119.838 120.200 0.040 0.000 2.072 445 E HA -0.120 4.222 4.350 -0.014 0.000 0.191 445 E C 2.062 178.698 176.600 0.060 0.000 0.985 445 E CA 1.053 57.476 56.400 0.038 0.000 0.801 445 E CB -0.597 29.116 29.700 0.021 0.000 0.750 445 E HN 0.431 nan 8.360 nan 0.000 0.452 446 G N 1.288 110.129 108.800 0.068 0.000 2.440 446 G HA2 -0.286 3.666 3.960 -0.014 0.000 0.218 446 G HA3 -0.286 3.666 3.960 -0.014 0.000 0.218 446 G C 1.461 176.503 174.900 0.237 0.000 1.154 446 G CA 0.738 45.901 45.100 0.104 0.000 0.767 446 G HN 0.288 nan 8.290 nan 0.000 0.552 447 E N 0.265 120.574 120.200 0.182 0.000 2.204 447 E HA -0.093 4.249 4.350 -0.014 0.000 0.195 447 E C 2.453 179.117 176.600 0.107 0.000 0.990 447 E CA 0.737 57.228 56.400 0.152 0.000 0.821 447 E CB -0.036 29.722 29.700 0.096 0.000 0.750 447 E HN 0.408 nan 8.360 nan 0.000 0.477 448 K N 0.380 120.839 120.400 0.097 0.000 2.209 448 K HA -0.103 4.209 4.320 -0.014 0.000 0.204 448 K C 1.839 178.498 176.600 0.097 0.000 1.048 448 K CA 0.754 57.080 56.287 0.065 0.000 0.940 448 K CB -0.023 32.507 32.500 0.051 0.000 0.729 448 K HN 0.158 nan 8.250 nan 0.000 0.451 449 L N 0.925 122.273 121.223 0.209 0.000 2.551 449 L HA -0.072 4.260 4.340 -0.014 0.000 0.228 449 L C 1.768 178.866 176.870 0.380 0.000 1.153 449 L CA 0.308 55.347 54.840 0.331 0.000 0.851 449 L CB -0.278 42.050 42.059 0.448 0.000 0.959 449 L HN 0.177 nan 8.230 nan 0.000 0.451 450 L N 0.148 121.457 121.223 0.143 0.000 2.275 450 L HA -0.158 4.173 4.340 -0.014 0.000 0.215 450 L C 2.730 179.543 176.870 -0.095 0.000 1.119 450 L CA 0.854 55.615 54.840 -0.132 0.000 0.790 450 L CB -0.472 41.355 42.059 -0.387 0.000 0.919 450 L HN 0.414 nan 8.230 nan 0.000 0.443 451 R N -0.754 119.675 120.500 -0.118 0.000 2.285 451 R HA -0.157 4.174 4.340 -0.014 0.000 0.213 451 R C 0.984 177.125 176.300 -0.266 0.000 1.068 451 R CA 1.398 57.361 56.100 -0.229 0.000 1.004 451 R CB -0.564 29.547 30.300 -0.316 0.000 0.873 451 R HN 0.437 nan 8.270 nan 0.000 0.467 452 H N -0.332 118.797 119.070 0.098 0.000 2.549 452 H HA 0.285 4.833 4.556 -0.014 0.000 0.279 452 H C -0.579 174.926 175.328 0.296 0.000 1.018 452 H CA -0.442 55.704 56.048 0.164 0.000 1.175 452 H CB 1.041 30.812 29.762 0.015 0.000 1.485 452 H HN -0.096 nan 8.280 nan 0.000 0.543 453 V N 2.223 122.301 119.914 0.273 0.000 2.406 453 V HA 0.074 4.185 4.120 -0.014 0.000 0.272 453 V C 0.578 176.735 176.094 0.105 0.000 1.043 453 V CA 0.052 62.472 62.300 0.199 0.000 0.915 453 V CB 1.329 33.186 31.823 0.057 0.000 0.988 453 V HN 0.473 nan 8.190 nan 0.000 0.466 454 L N 4.911 126.203 121.223 0.114 0.000 3.069 454 L HA 0.121 4.453 4.340 -0.014 0.000 0.271 454 L C 1.911 178.774 176.870 -0.012 0.000 1.201 454 L CA -0.100 54.764 54.840 0.040 0.000 1.015 454 L CB -0.011 42.120 42.059 0.120 0.000 1.371 454 L HN 0.885 nan 8.230 nan 0.000 0.574 455 W N 0.907 122.236 121.300 0.048 0.000 2.350 455 W HA -0.184 4.467 4.660 -0.014 0.000 0.289 455 W C 1.528 178.101 176.519 0.089 0.000 1.215 455 W CA 1.267 58.654 57.345 0.071 0.000 1.236 455 W CB -1.030 28.480 29.460 0.083 0.000 1.130 455 W HN 0.355 nan 8.180 nan 0.000 0.541 456 S N 0.847 115.813 115.700 -1.225 0.000 2.671 456 S HA 0.000 4.462 4.470 -0.014 0.000 0.220 456 S C 0.688 174.980 174.600 -0.513 0.000 0.951 456 S CA 0.471 57.906 58.200 -1.274 0.000 0.932 456 S CB -1.086 61.174 63.200 -1.566 0.000 0.777 456 S HN 0.383 nan 8.310 nan 0.000 0.508 457 N N 0.280 118.817 118.700 -0.272 0.000 2.758 457 N HA -0.087 4.645 4.740 -0.014 0.000 0.248 457 N C -0.111 174.996 175.510 -0.673 0.000 1.076 457 N CA 1.074 54.051 53.050 -0.123 0.000 0.696 457 N CB -1.329 37.182 38.487 0.042 0.000 0.979 457 N HN 0.997 nan 8.380 nan 0.000 0.550 458 G N -1.758 106.411 108.800 -1.052 0.000 2.368 458 G HA2 0.452 4.404 3.960 -0.014 0.000 0.293 458 G HA3 0.452 4.404 3.960 -0.014 0.000 0.293 458 G C -3.334 171.103 174.900 -0.772 0.000 1.467 458 G CA -0.737 43.493 45.100 -1.449 0.000 0.804 458 G HN 0.062 nan 8.290 nan 0.000 0.535 459 P HA 0.213 nan 4.420 nan 0.000 0.269 459 P C 0.444 177.613 177.300 -0.219 0.000 1.209 459 P CA -0.062 62.907 63.100 -0.218 0.000 0.776 459 P CB 1.262 32.883 31.700 -0.131 0.000 0.876 460 E N 1.695 121.797 120.200 -0.162 0.000 2.265 460 E HA -0.150 4.192 4.350 -0.014 0.000 0.196 460 E C 1.222 177.759 176.600 -0.105 0.000 0.996 460 E CA 1.789 58.113 56.400 -0.127 0.000 0.832 460 E CB -0.823 28.799 29.700 -0.130 0.000 0.756 460 E HN 0.494 nan 8.360 nan 0.000 0.491 461 T N -2.358 112.125 114.554 -0.119 0.000 3.118 461 T HA 0.082 4.424 4.350 -0.014 0.000 0.260 461 T C 0.620 175.276 174.700 -0.073 0.000 1.139 461 T CA 0.105 62.153 62.100 -0.088 0.000 1.085 461 T CB -0.010 68.804 68.868 -0.090 0.000 0.934 461 T HN 0.039 nan 8.240 nan 0.000 0.518 462 E N 1.022 121.164 120.200 -0.097 0.000 2.232 462 E HA 0.461 4.803 4.350 -0.014 0.000 0.265 462 E C -0.801 175.751 176.600 -0.081 0.000 1.001 462 E CA -0.737 55.610 56.400 -0.089 0.000 0.870 462 E CB 1.408 31.040 29.700 -0.113 0.000 1.175 462 E HN 0.080 nan 8.360 nan 0.000 0.407 463 T N 2.998 117.515 114.554 -0.061 0.000 2.794 463 T HA 0.334 4.675 4.350 -0.014 0.000 0.280 463 T C -2.424 172.258 174.700 -0.031 0.000 0.987 463 T CA -1.599 60.471 62.100 -0.050 0.000 0.993 463 T CB 1.267 70.102 68.868 -0.055 0.000 0.939 463 T HN 0.257 nan 8.240 nan 0.000 0.449 464 P HA 0.272 nan 4.420 nan 0.000 0.271 464 P C -0.332 177.073 177.300 0.175 0.000 1.218 464 P CA -0.190 62.974 63.100 0.107 0.000 0.780 464 P CB 0.500 32.334 31.700 0.224 0.000 0.901 465 T N -2.732 111.968 114.554 0.243 0.000 2.841 465 T HA 0.299 4.640 4.350 -0.014 0.000 0.296 465 T C 1.058 175.947 174.700 0.315 0.000 1.166 465 T CA -0.435 61.825 62.100 0.266 0.000 1.007 465 T CB 0.888 69.834 68.868 0.132 0.000 1.253 465 T HN 0.141 nan 8.240 nan 0.000 0.511 466 V N -0.985 119.106 119.914 0.294 0.000 2.867 466 V HA 0.221 4.332 4.120 -0.014 0.000 0.260 466 V C 2.089 178.350 176.094 0.278 0.000 1.099 466 V CA 1.873 64.305 62.300 0.220 0.000 1.122 466 V CB -1.448 30.468 31.823 0.154 0.000 0.708 466 V HN 1.074 nan 8.190 nan 0.000 0.490 467 G N 1.370 110.281 108.800 0.186 0.000 2.777 467 G HA2 0.085 4.036 3.960 -0.014 0.000 0.211 467 G HA3 0.085 4.036 3.960 -0.014 0.000 0.211 467 G C 0.496 175.446 174.900 0.082 0.000 1.149 467 G CA 0.435 45.604 45.100 0.115 0.000 0.785 467 G HN 0.791 nan 8.290 nan 0.000 0.536 468 N N -1.442 117.332 118.700 0.123 0.000 2.619 468 N HA 0.393 5.124 4.740 -0.014 0.000 0.294 468 N C 0.081 175.656 175.510 0.109 0.000 1.279 468 N CA -0.976 52.121 53.050 0.077 0.000 0.867 468 N CB 0.975 39.494 38.487 0.054 0.000 1.329 468 N HN -0.310 nan 8.380 nan 0.000 0.557 469 K N -0.566 119.874 120.400 0.067 0.000 2.514 469 K HA 0.142 4.453 4.320 -0.014 0.000 0.207 469 K C -0.291 176.342 176.600 0.055 0.000 1.035 469 K CA -0.165 56.174 56.287 0.088 0.000 1.113 469 K CB -0.052 32.480 32.500 0.054 0.000 0.846 469 K HN 0.666 nan 8.250 nan 0.000 0.491 470 Q N 0.678 120.486 119.800 0.013 0.000 2.352 470 Q HA 0.015 4.347 4.340 -0.014 0.000 0.260 470 Q C -0.294 175.699 176.000 -0.012 0.000 0.976 470 Q CA -0.087 55.674 55.803 -0.070 0.000 0.881 470 Q CB 0.902 29.564 28.738 -0.127 0.000 1.235 470 Q HN 0.278 nan 8.270 nan 0.000 0.419 471 C N 3.804 123.062 119.300 -0.070 0.000 2.334 471 C HA 0.037 4.489 4.460 -0.014 0.000 0.395 471 C C 1.635 176.689 174.990 0.107 0.000 1.507 471 C CA 0.439 59.468 59.018 0.018 0.000 1.494 471 C CB -1.155 26.553 27.740 -0.053 0.000 2.509 471 C HN 0.924 nan 8.230 nan 0.000 0.599 472 A N 4.583 127.484 122.820 0.135 0.000 2.015 472 A HA 0.124 4.436 4.320 -0.014 0.000 0.219 472 A C 1.987 179.751 177.584 0.300 0.000 1.163 472 A CA 1.643 53.797 52.037 0.194 0.000 0.646 472 A CB -0.561 18.402 19.000 -0.061 0.000 0.806 472 A HN 1.411 nan 8.150 nan 0.000 0.448 473 G N -0.895 108.067 108.800 0.271 0.000 3.448 473 G HA2 0.147 4.099 3.960 -0.014 0.000 0.261 473 G HA3 0.147 4.099 3.960 -0.014 0.000 0.261 473 G C 1.061 176.239 174.900 0.463 0.000 1.173 473 G CA 0.489 45.799 45.100 0.350 0.000 0.835 473 G HN 0.542 nan 8.290 nan 0.000 0.534 474 K N 0.720 121.340 120.400 0.365 0.000 2.034 474 K HA -0.195 4.116 4.320 -0.014 0.000 0.214 474 K C 1.619 178.508 176.600 0.483 0.000 1.051 474 K CA 1.979 58.511 56.287 0.408 0.000 0.931 474 K CB -0.006 32.570 32.500 0.126 0.000 0.715 474 K HN 0.131 nan 8.250 nan 0.000 0.446 475 D N -0.418 120.184 120.400 0.338 0.000 2.178 475 D HA -0.133 4.498 4.640 -0.014 0.000 0.202 475 D C 1.664 178.144 176.300 0.299 0.000 0.974 475 D CA 0.741 54.908 54.000 0.279 0.000 0.841 475 D CB -0.198 40.721 40.800 0.197 0.000 0.953 475 D HN 0.234 nan 8.370 nan 0.000 0.478 476 F N 1.447 121.532 119.950 0.225 0.000 2.113 476 F HA -0.202 4.317 4.527 -0.014 0.000 0.297 476 F C 2.178 178.097 175.800 0.199 0.000 1.103 476 F CA 0.991 59.125 58.000 0.224 0.000 1.248 476 F CB -0.201 38.963 39.000 0.274 0.000 0.999 476 F HN -0.239 nan 8.300 nan 0.000 0.475 477 V N -0.290 119.847 119.914 0.372 0.000 2.295 477 V HA -0.310 3.802 4.120 -0.014 0.000 0.246 477 V C 2.382 178.442 176.094 -0.058 0.000 1.049 477 V CA 1.794 64.180 62.300 0.143 0.000 1.024 477 V CB -0.829 31.073 31.823 0.133 0.000 0.648 477 V HN 0.276 nan 8.190 nan 0.000 0.447 478 V N -0.279 119.651 119.914 0.027 0.000 2.343 478 V HA -0.237 3.875 4.120 -0.014 0.000 0.247 478 V C 2.354 178.357 176.094 -0.152 0.000 1.051 478 V CA 2.058 64.317 62.300 -0.069 0.000 1.036 478 V CB -0.584 31.277 31.823 0.064 0.000 0.654 478 V HN 0.529 nan 8.190 nan 0.000 0.451 479 L N 1.171 122.311 121.223 -0.138 0.000 1.994 479 L HA -0.128 4.203 4.340 -0.014 0.000 0.208 479 L C 2.534 179.147 176.870 -0.429 0.000 1.071 479 L CA 2.681 57.374 54.840 -0.244 0.000 0.745 479 L CB -0.671 41.279 42.059 -0.181 0.000 0.892 479 L HN 0.312 nan 8.230 nan 0.000 0.431 480 V N -2.285 117.333 119.914 -0.492 0.000 2.515 480 V HA -0.056 4.056 4.120 -0.014 0.000 0.250 480 V C 2.504 178.384 176.094 -0.356 0.000 1.058 480 V CA 1.328 63.283 62.300 -0.575 0.000 1.064 480 V CB -1.836 29.731 31.823 -0.427 0.000 0.675 480 V HN 0.465 nan 8.190 nan 0.000 0.461 481 A N 0.939 123.660 122.820 -0.165 0.000 1.902 481 A HA -0.156 4.156 4.320 -0.014 0.000 0.217 481 A C 2.416 179.866 177.584 -0.223 0.000 1.181 481 A CA 1.975 53.939 52.037 -0.120 0.000 0.623 481 A CB -0.564 18.381 19.000 -0.092 0.000 0.818 481 A HN 0.574 nan 8.150 nan 0.000 0.443 482 R N -0.472 119.860 120.500 -0.280 0.000 2.073 482 R HA -0.040 4.292 4.340 -0.014 0.000 0.234 482 R C 2.056 178.141 176.300 -0.359 0.000 1.134 482 R CA 1.533 57.466 56.100 -0.279 0.000 0.952 482 R CB -0.568 29.574 30.300 -0.264 0.000 0.850 482 R HN 0.509 nan 8.270 nan 0.000 0.433 483 L N -0.291 120.581 121.223 -0.586 0.000 2.127 483 L HA -0.206 4.126 4.340 -0.014 0.000 0.211 483 L C 2.312 178.836 176.870 -0.578 0.000 1.089 483 L CA 1.006 55.360 54.840 -0.810 0.000 0.757 483 L CB -0.449 40.675 42.059 -1.560 0.000 0.899 483 L HN 0.160 nan 8.230 nan 0.000 0.434 484 F N 0.426 119.970 119.950 -0.676 0.000 2.113 484 F HA -0.167 4.352 4.527 -0.013 0.000 0.297 484 F C 2.263 177.899 175.800 -0.273 0.000 1.103 484 F CA 1.444 59.211 58.000 -0.389 0.000 1.248 484 F CB -0.431 38.052 39.000 -0.861 0.000 0.999 484 F HN -0.258 nan 8.300 nan 0.000 0.475 485 V N 0.788 120.506 119.914 -0.326 0.000 2.343 485 V HA -0.306 3.806 4.120 -0.014 0.000 0.247 485 V C 2.504 178.504 176.094 -0.157 0.000 1.051 485 V CA 2.097 64.243 62.300 -0.256 0.000 1.036 485 V CB -0.678 31.113 31.823 -0.053 0.000 0.654 485 V HN 0.360 nan 8.190 nan 0.000 0.451 486 I N -0.384 120.092 120.570 -0.157 0.000 2.226 486 I HA -0.181 3.981 4.170 -0.014 0.000 0.245 486 I C 2.651 178.681 176.117 -0.145 0.000 1.100 486 I CA 1.292 62.526 61.300 -0.110 0.000 1.374 486 I CB -0.367 37.551 38.000 -0.136 0.000 1.057 486 I HN 0.274 nan 8.210 nan 0.000 0.413 487 E N 0.704 120.807 120.200 -0.162 0.000 2.110 487 E HA -0.164 4.178 4.350 -0.014 0.000 0.193 487 E C 2.267 178.609 176.600 -0.430 0.000 0.988 487 E CA 1.211 57.520 56.400 -0.151 0.000 0.804 487 E CB -0.229 29.540 29.700 0.114 0.000 0.745 487 E HN 0.527 nan 8.360 nan 0.000 0.458 488 I N -0.169 120.020 120.570 -0.634 0.000 2.142 488 I HA -0.261 3.901 4.170 -0.014 0.000 0.240 488 I C 1.937 177.601 176.117 -0.754 0.000 1.078 488 I CA 1.306 62.030 61.300 -0.961 0.000 1.343 488 I CB -0.269 36.987 38.000 -1.240 0.000 1.046 488 I HN 0.003 nan 8.210 nan 0.000 0.405 489 F N 0.689 120.485 119.950 -0.257 0.000 2.743 489 F HA 0.031 4.550 4.527 -0.014 0.000 0.297 489 F C 2.460 178.154 175.800 -0.177 0.000 1.131 489 F CA 0.094 57.995 58.000 -0.166 0.000 1.426 489 F CB -0.220 38.713 39.000 -0.112 0.000 1.116 489 F HN 0.037 nan 8.300 nan 0.000 0.583 490 R N 0.563 121.003 120.500 -0.100 0.000 2.189 490 R HA 0.005 4.336 4.340 -0.014 0.000 0.218 490 R C 1.755 177.916 176.300 -0.231 0.000 1.074 490 R CA 1.010 57.036 56.100 -0.123 0.000 0.991 490 R CB -0.340 29.897 30.300 -0.105 0.000 0.883 490 R HN 0.219 nan 8.270 nan 0.000 0.457 491 R N -0.741 119.497 120.500 -0.437 0.000 2.146 491 R HA 0.155 4.487 4.340 -0.014 0.000 0.206 491 R C -0.247 175.583 176.300 -0.784 0.000 1.049 491 R CA 0.535 56.197 56.100 -0.731 0.000 1.029 491 R CB 0.353 29.905 30.300 -1.246 0.000 0.949 491 R HN 0.113 nan 8.270 nan 0.000 0.471 492 Y N -0.180 119.987 120.300 -0.222 0.000 2.409 492 Y HA 0.200 4.742 4.550 -0.014 0.000 0.343 492 Y C 0.372 176.287 175.900 0.025 0.000 0.973 492 Y CA -1.438 56.571 58.100 -0.152 0.000 1.064 492 Y CB 1.522 39.816 38.460 -0.277 0.000 1.207 492 Y HN -0.176 nan 8.280 nan 0.000 0.452 493 D N 0.678 121.195 120.400 0.195 0.000 2.234 493 D HA 0.013 4.645 4.640 -0.014 0.000 0.205 493 D C 0.069 176.524 176.300 0.258 0.000 0.962 493 D CA 1.293 55.400 54.000 0.178 0.000 0.855 493 D CB 0.287 41.132 40.800 0.074 0.000 0.951 493 D HN 0.472 nan 8.370 nan 0.000 0.500 494 S N -1.247 114.602 115.700 0.248 0.000 2.633 494 S HA 0.557 5.019 4.470 -0.014 0.000 0.271 494 S C -1.262 173.460 174.600 0.204 0.000 1.112 494 S CA -1.226 57.135 58.200 0.268 0.000 0.828 494 S CB 0.902 64.082 63.200 -0.033 0.000 1.086 494 S HN 0.111 nan 8.310 nan 0.000 0.461 495 F N -0.959 119.132 119.950 0.234 0.000 2.686 495 F HA 0.908 5.427 4.527 -0.014 0.000 0.311 495 F C -1.758 174.245 175.800 0.337 0.000 1.128 495 F CA -0.823 57.248 58.000 0.117 0.000 0.946 495 F CB 0.830 39.804 39.000 -0.044 0.000 1.336 495 F HN 0.501 nan 8.300 nan 0.000 0.457 496 D N 1.982 122.685 120.400 0.504 0.000 2.433 496 D HA 0.697 5.329 4.640 -0.014 0.000 0.236 496 D C -0.571 175.961 176.300 0.387 0.000 1.026 496 D CA -0.139 54.086 54.000 0.376 0.000 0.884 496 D CB 2.639 43.590 40.800 0.251 0.000 1.384 496 D HN 0.837 nan 8.370 nan 0.000 0.477 497 I N -2.859 117.850 120.570 0.230 0.000 2.934 497 I HA 0.611 4.772 4.170 -0.014 0.000 0.306 497 I C -0.791 175.348 176.117 0.036 0.000 1.110 497 I CA -0.938 60.415 61.300 0.088 0.000 1.019 497 I CB 2.594 40.604 38.000 0.016 0.000 1.227 497 I HN 0.046 nan 8.210 nan 0.000 0.434 498 E N 2.792 122.989 120.200 -0.007 0.000 2.212 498 E HA 0.696 5.038 4.350 -0.014 0.000 0.268 498 E C -1.398 175.188 176.600 -0.022 0.000 0.902 498 E CA -0.995 55.404 56.400 -0.002 0.000 0.779 498 E CB 3.200 32.908 29.700 0.013 0.000 1.172 498 E HN 0.417 nan 8.360 nan 0.000 0.409 499 V N 1.334 121.243 119.914 -0.009 0.000 2.735 499 V HA 0.794 4.906 4.120 -0.014 0.000 0.310 499 V C 0.184 176.283 176.094 0.009 0.000 1.061 499 V CA -0.604 61.691 62.300 -0.008 0.000 0.913 499 V CB 1.960 33.779 31.823 -0.008 0.000 1.005 499 V HN 0.838 nan 8.190 nan 0.000 0.428 500 G N 1.395 110.204 108.800 0.016 0.000 2.766 500 G HA2 0.711 4.663 3.960 -0.014 0.000 0.288 500 G HA3 0.711 4.663 3.960 -0.014 0.000 0.288 500 G C -0.479 174.442 174.900 0.035 0.000 1.408 500 G CA -0.138 44.978 45.100 0.026 0.000 0.852 500 G HN 0.783 nan 8.290 nan 0.000 0.487 501 T N -2.049 112.530 114.554 0.042 0.000 2.913 501 T HA 0.660 5.001 4.350 -0.014 0.000 0.287 501 T C 0.088 174.820 174.700 0.054 0.000 1.008 501 T CA -0.362 61.769 62.100 0.052 0.000 1.067 501 T CB 1.614 70.516 68.868 0.057 0.000 0.996 501 T HN 0.831 nan 8.240 nan 0.000 0.513 502 S N 1.175 116.912 115.700 0.062 0.000 2.564 502 S HA 0.565 5.027 4.470 -0.014 0.000 0.274 502 S C -2.012 172.634 174.600 0.077 0.000 1.124 502 S CA -1.488 56.749 58.200 0.063 0.000 0.869 502 S CB 1.384 64.617 63.200 0.055 0.000 1.105 502 S HN 0.577 nan 8.310 nan 0.000 0.472 503 P HA 0.074 nan 4.420 nan 0.000 0.216 503 P C -0.515 176.850 177.300 0.108 0.000 1.150 503 P CA 1.085 64.246 63.100 0.102 0.000 0.837 503 P CB 0.108 31.868 31.700 0.100 0.000 0.786 504 L N -1.577 119.695 121.223 0.082 0.000 2.333 504 L HA 0.514 4.846 4.340 -0.014 0.000 0.280 504 L C 1.187 178.086 176.870 0.049 0.000 1.004 504 L CA -0.463 54.415 54.840 0.065 0.000 0.820 504 L CB 1.294 43.371 42.059 0.029 0.000 1.247 504 L HN 0.159 nan 8.230 nan 0.000 0.416 505 G N 3.292 112.130 108.800 0.062 0.000 2.574 505 G HA2 -0.255 3.697 3.960 -0.014 0.000 0.286 505 G HA3 -0.255 3.697 3.960 -0.014 0.000 0.286 505 G C -0.171 174.769 174.900 0.066 0.000 1.212 505 G CA 0.005 45.142 45.100 0.062 0.000 0.979 505 G HN 0.600 nan 8.290 nan 0.000 0.557 506 S N -1.263 114.474 115.700 0.061 0.000 2.599 506 S HA 0.693 5.155 4.470 -0.014 0.000 0.287 506 S C -0.154 174.479 174.600 0.055 0.000 1.105 506 S CA 0.451 58.685 58.200 0.056 0.000 0.899 506 S CB 1.879 65.107 63.200 0.047 0.000 1.100 506 S HN 1.388 nan 8.310 nan 0.000 0.482 507 S N 1.458 117.185 115.700 0.045 0.000 2.499 507 S HA 0.671 5.133 4.470 -0.014 0.000 0.279 507 S C -0.945 173.668 174.600 0.022 0.000 1.219 507 S CA -0.389 57.837 58.200 0.043 0.000 1.062 507 S CB 0.087 63.309 63.200 0.037 0.000 0.978 507 S HN 0.469 nan 8.310 nan 0.000 0.489 508 V N 5.898 125.825 119.914 0.022 0.000 2.623 508 V HA 0.507 4.618 4.120 -0.014 0.000 0.304 508 V C -0.846 175.197 176.094 -0.084 0.000 1.054 508 V CA -1.074 61.185 62.300 -0.068 0.000 0.882 508 V CB 2.156 33.877 31.823 -0.170 0.000 1.002 508 V HN 0.864 nan 8.190 nan 0.000 0.424 509 N N 2.718 121.350 118.700 -0.113 0.000 2.361 509 N HA 0.598 5.330 4.740 -0.014 0.000 0.302 509 N C -0.950 174.456 175.510 -0.173 0.000 1.074 509 N CA -0.399 52.607 53.050 -0.073 0.000 0.850 509 N CB 1.887 40.380 38.487 0.011 0.000 1.228 509 N HN 0.470 nan 8.380 nan 0.000 0.491 510 F N 0.513 120.485 119.950 0.038 0.000 2.427 510 F HA 0.122 4.641 4.527 -0.014 0.000 0.352 510 F C 1.818 177.637 175.800 0.031 0.000 1.100 510 F CA -0.192 57.816 58.000 0.013 0.000 1.191 510 F CB 0.951 39.918 39.000 -0.056 0.000 1.128 510 F HN 0.515 nan 8.300 nan 0.000 0.533 511 S N -0.206 115.634 115.700 0.233 0.000 2.512 511 S HA 0.203 4.664 4.470 -0.014 0.000 0.216 511 S C 0.143 174.824 174.600 0.135 0.000 1.006 511 S CA 0.228 58.519 58.200 0.151 0.000 0.915 511 S CB -0.039 63.228 63.200 0.112 0.000 0.824 511 S HN 0.536 nan 8.310 nan 0.000 0.497 512 S N 0.504 116.304 115.700 0.167 0.000 2.533 512 S HA 0.710 5.171 4.470 -0.014 0.000 0.271 512 S C -1.370 173.250 174.600 0.034 0.000 1.143 512 S CA -0.932 57.322 58.200 0.091 0.000 0.891 512 S CB 1.288 64.542 63.200 0.090 0.000 1.105 512 S HN 0.261 nan 8.310 nan 0.000 0.468 513 L N 2.291 123.449 121.223 -0.109 0.000 2.427 513 L HA 0.501 4.833 4.340 -0.014 0.000 0.264 513 L C -0.224 176.567 176.870 -0.133 0.000 0.989 513 L CA -0.529 54.093 54.840 -0.363 0.000 0.865 513 L CB 1.609 43.227 42.059 -0.734 0.000 1.209 513 L HN 0.661 nan 8.230 nan 0.000 0.430 514 R N 3.382 123.867 120.500 -0.024 0.000 2.248 514 R HA 0.263 4.595 4.340 -0.014 0.000 0.337 514 R C -0.231 176.164 176.300 0.159 0.000 1.106 514 R CA -0.696 55.434 56.100 0.051 0.000 0.959 514 R CB 0.733 31.030 30.300 -0.004 0.000 1.075 514 R HN 0.324 nan 8.270 nan 0.000 0.480 515 K N 1.919 122.417 120.400 0.164 0.000 2.414 515 K HA 0.073 4.385 4.320 -0.014 0.000 0.272 515 K C 0.622 177.240 176.600 0.030 0.000 0.993 515 K CA 0.040 56.398 56.287 0.119 0.000 0.964 515 K CB 0.831 33.367 32.500 0.060 0.000 0.925 515 K HN 0.592 nan 8.250 nan 0.000 0.487 516 A N 0.000 122.799 122.820 -0.035 0.000 2.254 516 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 516 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 516 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486