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 1mn0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.055 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 I N 1.221 121.819 120.570 0.048 0.000 2.509 3 I HA 0.618 4.783 4.170 -0.008 0.000 0.293 3 I C -0.549 175.591 176.117 0.039 0.000 1.020 3 I CA -0.601 60.728 61.300 0.048 0.000 1.088 3 I CB 2.095 40.127 38.000 0.054 0.000 1.267 3 I HN 0.473 nan 8.210 nan 0.000 0.430 4 K N 6.685 127.103 120.400 0.030 0.000 2.482 4 K HA 0.623 4.938 4.320 -0.008 0.000 0.251 4 K C -1.343 175.274 176.600 0.028 0.000 0.936 4 K CA -0.541 55.763 56.287 0.028 0.000 0.791 4 K CB 2.823 35.335 32.500 0.019 0.000 1.213 4 K HN 0.510 nan 8.250 nan 0.000 0.428 5 I N 3.884 124.483 120.570 0.048 0.000 2.433 5 I HA 0.457 4.623 4.170 -0.008 0.000 0.292 5 I C -0.058 176.102 176.117 0.071 0.000 1.001 5 I CA -0.779 60.560 61.300 0.065 0.000 1.119 5 I CB 1.684 39.749 38.000 0.109 0.000 1.289 5 I HN 0.501 nan 8.210 nan 0.000 0.438 6 R N 3.010 123.556 120.500 0.076 0.000 2.739 6 R HA 0.424 4.759 4.340 -0.008 0.000 0.271 6 R C -1.348 175.037 176.300 0.142 0.000 1.010 6 R CA -0.935 55.223 56.100 0.098 0.000 0.897 6 R CB 1.440 31.793 30.300 0.087 0.000 1.236 6 R HN 0.358 nan 8.270 nan 0.000 0.466 7 D N 1.514 121.999 120.400 0.142 0.000 2.412 7 D HA -0.047 4.588 4.640 -0.008 0.000 0.257 7 D C -0.416 176.026 176.300 0.238 0.000 1.217 7 D CA -0.064 54.034 54.000 0.164 0.000 0.897 7 D CB 0.365 41.232 40.800 0.111 0.000 1.132 7 D HN 0.515 nan 8.370 nan 0.000 0.493 8 F N 3.206 123.194 119.950 0.064 0.000 2.765 8 F HA 0.313 4.835 4.527 -0.008 0.000 0.302 8 F C 0.965 176.803 175.800 0.063 0.000 1.111 8 F CA 0.756 58.794 58.000 0.063 0.000 1.359 8 F CB -0.182 38.855 39.000 0.062 0.000 1.097 8 F HN 0.576 nan 8.300 nan 0.000 0.577 9 G N 0.237 109.056 108.800 0.032 0.000 2.675 9 G HA2 -0.112 3.843 3.960 -0.008 0.000 0.686 9 G HA3 -0.112 3.843 3.960 -0.008 0.000 0.686 9 G C 0.219 175.116 174.900 -0.005 0.000 1.215 9 G CA -0.595 44.478 45.100 -0.046 0.000 0.777 9 G HN 0.498 nan 8.290 nan 0.000 0.638 10 L N -0.280 120.940 121.223 -0.005 0.000 4.232 10 L HA -0.211 4.124 4.340 -0.008 0.000 0.415 10 L C 2.098 178.995 176.870 0.046 0.000 1.168 10 L CA 1.668 56.514 54.840 0.011 0.000 0.966 10 L CB -1.414 40.645 42.059 -0.001 0.000 2.052 10 L HN 3.031 nan 8.230 nan 0.000 0.887 11 G N -0.805 108.033 108.800 0.063 0.000 2.157 11 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.248 11 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.248 11 G C 0.302 175.281 174.900 0.131 0.000 0.979 11 G CA 0.687 45.839 45.100 0.086 0.000 0.650 11 G HN 1.021 nan 8.290 nan 0.000 0.529 12 S N -0.391 115.402 115.700 0.155 0.000 2.672 12 S HA 0.729 5.194 4.470 -0.008 0.000 0.276 12 S C -0.586 174.170 174.600 0.260 0.000 1.207 12 S CA -0.444 57.889 58.200 0.221 0.000 1.002 12 S CB 2.440 65.790 63.200 0.251 0.000 0.998 12 S HN 0.115 nan 8.310 nan 0.000 0.542 13 D N 0.263 120.823 120.400 0.267 0.000 2.269 13 D HA 0.547 5.183 4.640 -0.008 0.000 0.244 13 D C -1.135 175.219 176.300 0.090 0.000 0.992 13 D CA -0.410 53.721 54.000 0.219 0.000 0.894 13 D CB 1.748 42.707 40.800 0.264 0.000 1.248 13 D HN 0.464 nan 8.370 nan 0.000 0.468 14 L N 1.978 123.208 121.223 0.012 0.000 2.325 14 L HA 0.499 4.834 4.340 -0.008 0.000 0.281 14 L C -1.328 175.469 176.870 -0.122 0.000 1.004 14 L CA -0.416 54.290 54.840 -0.223 0.000 0.823 14 L CB 1.094 42.934 42.059 -0.366 0.000 1.236 14 L HN 0.251 nan 8.230 nan 0.000 0.415 15 I N 4.222 124.704 120.570 -0.147 0.000 2.328 15 I HA 0.417 4.583 4.170 -0.008 0.000 0.287 15 I C -0.218 175.840 176.117 -0.097 0.000 1.012 15 I CA 0.238 61.490 61.300 -0.079 0.000 1.195 15 I CB 1.469 39.417 38.000 -0.086 0.000 1.350 15 I HN 0.537 nan 8.210 nan 0.000 0.464 16 S N 7.159 122.810 115.700 -0.082 0.000 2.454 16 S HA 0.713 5.178 4.470 -0.008 0.000 0.306 16 S C -0.414 174.160 174.600 -0.044 0.000 1.100 16 S CA -0.703 57.425 58.200 -0.119 0.000 1.087 16 S CB 1.096 64.231 63.200 -0.108 0.000 1.019 16 S HN 0.337 nan 8.310 nan 0.000 0.480 17 L N 2.576 123.767 121.223 -0.053 0.000 2.341 17 L HA 0.600 4.935 4.340 -0.008 0.000 0.278 17 L C -0.352 176.588 176.870 0.116 0.000 1.005 17 L CA -0.621 54.261 54.840 0.071 0.000 0.818 17 L CB 1.760 43.932 42.059 0.188 0.000 1.259 17 L HN 0.468 nan 8.230 nan 0.000 0.418 18 T N 1.923 116.563 114.554 0.143 0.000 2.815 18 T HA 0.300 4.645 4.350 -0.008 0.000 0.289 18 T C -0.075 174.731 174.700 0.176 0.000 1.000 18 T CA -0.756 61.444 62.100 0.168 0.000 0.958 18 T CB 1.181 70.104 68.868 0.092 0.000 0.944 18 T HN 0.685 nan 8.240 nan 0.000 0.442 19 N N 2.452 121.287 118.700 0.225 0.000 2.418 19 N HA 0.271 5.006 4.740 -0.008 0.000 0.283 19 N C 1.010 176.552 175.510 0.055 0.000 1.267 19 N CA -0.740 52.359 53.050 0.082 0.000 0.975 19 N CB 0.586 39.020 38.487 -0.089 0.000 1.167 19 N HN 0.216 nan 8.380 nan 0.000 0.581 20 K N -0.950 119.456 120.400 0.010 0.000 2.152 20 K HA -0.012 4.303 4.320 -0.008 0.000 0.206 20 K C 1.423 178.038 176.600 0.026 0.000 1.048 20 K CA 1.689 57.984 56.287 0.014 0.000 0.933 20 K CB -0.433 32.065 32.500 -0.003 0.000 0.721 20 K HN 0.659 nan 8.250 nan 0.000 0.447 21 A N -0.387 122.454 122.820 0.035 0.000 2.238 21 A HA 0.235 4.550 4.320 -0.008 0.000 0.208 21 A C 1.262 178.886 177.584 0.067 0.000 1.177 21 A CA 0.696 52.762 52.037 0.048 0.000 0.804 21 A CB -0.422 18.610 19.000 0.054 0.000 0.823 21 A HN 0.382 nan 8.150 nan 0.000 0.482 22 G N -1.365 107.482 108.800 0.080 0.000 2.143 22 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.248 22 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.248 22 G C 0.128 175.095 174.900 0.113 0.000 0.991 22 G CA 0.195 45.343 45.100 0.079 0.000 0.689 22 G HN 0.782 nan 8.290 nan 0.000 0.522 23 V N 0.860 120.892 119.914 0.196 0.000 2.546 23 V HA 0.626 4.741 4.120 -0.008 0.000 0.284 23 V C 0.710 176.980 176.094 0.293 0.000 1.050 23 V CA 0.202 62.665 62.300 0.272 0.000 0.981 23 V CB 1.672 33.765 31.823 0.451 0.000 0.990 23 V HN 0.280 nan 8.190 nan 0.000 0.474 24 T N 6.219 120.866 114.554 0.155 0.000 2.779 24 T HA 0.632 4.977 4.350 -0.008 0.000 0.280 24 T C -0.521 174.107 174.700 -0.119 0.000 0.987 24 T CA -0.119 62.000 62.100 0.031 0.000 0.966 24 T CB 1.086 69.954 68.868 0.000 0.000 0.933 24 T HN 0.542 nan 8.240 nan 0.000 0.442 25 I N 3.186 123.506 120.570 -0.417 0.000 2.545 25 I HA 0.641 4.806 4.170 -0.008 0.000 0.292 25 I C -0.526 175.071 176.117 -0.867 0.000 1.040 25 I CA -0.392 60.403 61.300 -0.841 0.000 1.068 25 I CB 1.529 38.579 38.000 -1.583 0.000 1.251 25 I HN 0.738 nan 8.210 nan 0.000 0.424 26 S N 5.661 120.750 115.700 -1.017 0.000 2.570 26 S HA 0.777 5.242 4.470 -0.008 0.000 0.286 26 S C -1.090 172.793 174.600 -1.195 0.000 1.099 26 S CA -0.568 57.097 58.200 -0.892 0.000 0.913 26 S CB 1.741 64.655 63.200 -0.477 0.000 1.085 26 S HN 0.445 nan 8.310 nan 0.000 0.480 27 F N -0.067 119.641 119.950 -0.403 0.000 2.629 27 F HA 0.779 5.301 4.527 -0.008 0.000 0.316 27 F C 0.371 175.946 175.800 -0.374 0.000 1.081 27 F CA -0.781 56.971 58.000 -0.415 0.000 0.954 27 F CB 2.312 41.133 39.000 -0.299 0.000 1.337 27 F HN 0.716 nan 8.300 nan 0.000 0.474 28 T N 0.027 114.484 114.554 -0.162 0.000 2.900 28 T HA 0.227 4.572 4.350 -0.008 0.000 0.295 28 T C 0.428 175.038 174.700 -0.150 0.000 1.044 28 T CA -0.749 61.252 62.100 -0.166 0.000 0.995 28 T CB 0.975 69.726 68.868 -0.195 0.000 1.072 28 T HN 0.718 nan 8.240 nan 0.000 0.473 29 N N 3.170 121.921 118.700 0.086 0.000 2.512 29 N HA -0.025 4.710 4.740 -0.008 0.000 0.183 29 N C 0.721 176.295 175.510 0.106 0.000 1.073 29 N CA 0.114 53.297 53.050 0.221 0.000 0.911 29 N CB -0.487 38.356 38.487 0.593 0.000 0.964 29 N HN 0.476 nan 8.380 nan 0.000 0.447 30 L N 1.205 122.467 121.223 0.065 0.000 2.536 30 L HA 0.365 4.701 4.340 -0.008 0.000 0.282 30 L C 0.994 177.831 176.870 -0.054 0.000 1.147 30 L CA 0.817 55.701 54.840 0.073 0.000 0.936 30 L CB -0.489 41.614 42.059 0.075 0.000 1.279 30 L HN 0.451 nan 8.230 nan 0.000 0.461 31 G N 3.509 112.324 108.800 0.024 0.000 2.141 31 G HA2 -0.073 3.882 3.960 -0.008 0.000 0.242 31 G HA3 -0.073 3.882 3.960 -0.008 0.000 0.242 31 G C 0.707 175.265 174.900 -0.570 0.000 0.982 31 G CA -0.019 45.041 45.100 -0.067 0.000 0.662 31 G HN 2.036 nan 8.290 nan 0.000 0.527 32 A N -0.924 121.221 122.820 -1.126 0.000 2.312 32 A HA -0.006 4.310 4.320 -0.008 0.000 0.286 32 A C 0.782 177.873 177.584 -0.821 0.000 1.425 32 A CA 2.627 53.661 52.037 -1.671 0.000 0.748 32 A CB -1.298 16.476 19.000 -2.042 0.000 1.126 32 A HN 2.229 nan 8.150 nan 0.000 0.368 33 R N 0.541 120.679 120.500 -0.602 0.000 2.803 33 R HA 0.812 5.147 4.340 -0.008 0.000 0.276 33 R C -0.298 175.863 176.300 -0.232 0.000 0.978 33 R CA -0.906 55.012 56.100 -0.303 0.000 0.939 33 R CB 1.158 31.287 30.300 -0.284 0.000 1.179 33 R HN 0.751 nan 8.270 nan 0.000 0.472 34 I N 4.203 124.663 120.570 -0.184 0.000 2.395 34 I HA 0.098 4.263 4.170 -0.008 0.000 0.289 34 I C 0.031 175.946 176.117 -0.336 0.000 1.023 34 I CA -0.341 60.750 61.300 -0.349 0.000 1.350 34 I CB 1.621 39.266 38.000 -0.591 0.000 1.409 34 I HN 0.621 nan 8.210 nan 0.000 0.507 35 V N 5.545 125.203 119.914 -0.427 0.000 2.922 35 V HA 0.201 4.316 4.120 -0.008 0.000 0.242 35 V C 0.118 176.098 176.094 -0.190 0.000 1.094 35 V CA 0.705 62.876 62.300 -0.216 0.000 1.106 35 V CB -0.149 31.511 31.823 -0.272 0.000 0.799 35 V HN 0.797 nan 8.190 nan 0.000 0.474 36 D N -2.555 117.642 120.400 -0.338 0.000 2.609 36 D HA 0.377 5.012 4.640 -0.008 0.000 0.239 36 D C -2.341 173.819 176.300 -0.232 0.000 1.229 36 D CA -0.396 53.488 54.000 -0.193 0.000 0.808 36 D CB 2.221 42.974 40.800 -0.079 0.000 1.448 36 D HN -0.057 nan 8.370 nan 0.000 0.433 37 W N 3.793 124.931 121.300 -0.270 0.000 3.089 37 W HA 0.363 5.018 4.660 -0.008 0.000 0.333 37 W C -1.640 174.818 176.519 -0.102 0.000 1.053 37 W CA -0.604 56.561 57.345 -0.300 0.000 1.257 37 W CB 0.692 29.957 29.460 -0.324 0.000 1.281 37 W HN 0.491 nan 8.180 nan 0.000 0.427 38 Q N 3.406 123.269 119.800 0.106 0.000 2.423 38 Q HA 0.754 5.089 4.340 -0.008 0.000 0.278 38 Q C -1.678 174.289 176.000 -0.054 0.000 1.097 38 Q CA -1.159 54.630 55.803 -0.024 0.000 0.809 38 Q CB 3.590 32.292 28.738 -0.061 0.000 1.391 38 Q HN 0.348 nan 8.270 nan 0.000 0.428 39 K N 1.449 121.788 120.400 -0.101 0.000 2.541 39 K HA 0.206 4.521 4.320 -0.008 0.000 0.250 39 K C -1.148 175.406 176.600 -0.077 0.000 0.950 39 K CA -0.390 55.853 56.287 -0.074 0.000 0.805 39 K CB 1.048 33.490 32.500 -0.096 0.000 1.166 39 K HN 0.740 nan 8.250 nan 0.000 0.430 40 D N 3.691 124.060 120.400 -0.052 0.000 2.686 40 D HA -0.204 4.431 4.640 -0.008 0.000 0.235 40 D C 0.650 176.902 176.300 -0.082 0.000 1.160 40 D CA 1.804 55.772 54.000 -0.054 0.000 0.645 40 D CB -1.112 39.662 40.800 -0.044 0.000 1.039 40 D HN 1.108 nan 8.370 nan 0.000 0.423 41 G N -0.164 108.573 108.800 -0.106 0.000 2.189 41 G HA2 -0.390 3.565 3.960 -0.008 0.000 0.267 41 G HA3 -0.390 3.565 3.960 -0.008 0.000 0.267 41 G C 0.339 175.078 174.900 -0.268 0.000 0.975 41 G CA 0.949 45.952 45.100 -0.163 0.000 0.644 41 G HN 0.628 nan 8.290 nan 0.000 0.537 42 K N 0.748 121.013 120.400 -0.225 0.000 2.159 42 K HA 0.478 4.793 4.320 -0.008 0.000 0.266 42 K C -0.158 176.303 176.600 -0.232 0.000 0.975 42 K CA -0.923 55.221 56.287 -0.238 0.000 0.865 42 K CB 0.430 32.857 32.500 -0.121 0.000 1.087 42 K HN 0.235 nan 8.250 nan 0.000 0.446 43 H N 5.101 124.151 119.070 -0.033 0.000 2.646 43 H HA 0.073 4.625 4.556 -0.008 0.000 0.325 43 H C 0.875 176.203 175.328 -0.000 0.000 1.075 43 H CA 0.035 56.074 56.048 -0.014 0.000 1.421 43 H CB 1.064 30.841 29.762 0.026 0.000 1.461 43 H HN 0.579 nan 8.280 nan 0.000 0.525 44 L N 3.547 124.838 121.223 0.113 0.000 2.375 44 L HA 0.154 4.489 4.340 -0.008 0.000 0.215 44 L C 1.006 178.011 176.870 0.225 0.000 1.108 44 L CA 0.607 55.508 54.840 0.101 0.000 0.830 44 L CB 0.127 42.127 42.059 -0.097 0.000 0.959 44 L HN 0.477 nan 8.230 nan 0.000 0.457 45 I N -3.562 117.100 120.570 0.153 0.000 3.145 45 I HA 0.409 4.574 4.170 -0.008 0.000 0.313 45 I C -0.734 175.363 176.117 -0.032 0.000 1.122 45 I CA -0.986 60.332 61.300 0.031 0.000 0.987 45 I CB 1.825 39.769 38.000 -0.093 0.000 1.236 45 I HN -0.268 nan 8.210 nan 0.000 0.453 46 L N 2.422 123.572 121.223 -0.121 0.000 2.350 46 L HA 0.833 5.169 4.340 -0.008 0.000 0.275 46 L C 0.397 177.156 176.870 -0.186 0.000 1.099 46 L CA -0.223 54.449 54.840 -0.279 0.000 0.808 46 L CB 0.990 42.689 42.059 -0.601 0.000 1.149 46 L HN 0.990 nan 8.230 nan 0.000 0.442 47 G N 1.801 110.464 108.800 -0.228 0.000 2.547 47 G HA2 0.484 4.439 3.960 -0.008 0.000 0.291 47 G HA3 0.484 4.439 3.960 -0.008 0.000 0.291 47 G C -1.558 173.007 174.900 -0.558 0.000 1.471 47 G CA -0.637 44.300 45.100 -0.273 0.000 0.798 47 G HN 0.306 nan 8.290 nan 0.000 0.504 48 F N -0.629 119.193 119.950 -0.214 0.000 2.461 48 F HA 0.433 4.955 4.527 -0.008 0.000 0.337 48 F C 0.991 176.856 175.800 0.110 0.000 1.079 48 F CA -0.884 56.913 58.000 -0.338 0.000 1.032 48 F CB 1.751 40.305 39.000 -0.743 0.000 1.327 48 F HN 0.340 nan 8.300 nan 0.000 0.491 49 D N -0.445 120.135 120.400 0.301 0.000 2.369 49 D HA 0.073 4.708 4.640 -0.008 0.000 0.211 49 D C -0.156 176.218 176.300 0.124 0.000 1.077 49 D CA 0.545 54.734 54.000 0.316 0.000 0.842 49 D CB 0.591 41.533 40.800 0.236 0.000 0.947 49 D HN 0.393 nan 8.370 nan 0.000 0.509 50 S N -1.270 114.304 115.700 -0.211 0.000 2.588 50 S HA 0.553 5.018 4.470 -0.008 0.000 0.269 50 S C 0.750 174.866 174.600 -0.807 0.000 1.157 50 S CA -0.326 57.340 58.200 -0.891 0.000 0.824 50 S CB 1.861 64.808 63.200 -0.421 0.000 1.126 50 S HN -0.104 nan 8.310 nan 0.000 0.464 51 A N 1.585 123.822 122.820 -0.972 0.000 1.908 51 A HA -0.081 4.234 4.320 -0.008 0.000 0.218 51 A C 2.011 179.549 177.584 -0.078 0.000 1.181 51 A CA 2.108 53.988 52.037 -0.262 0.000 0.627 51 A CB -1.100 17.829 19.000 -0.118 0.000 0.818 51 A HN 0.900 nan 8.150 nan 0.000 0.445 52 K N -0.345 119.951 120.400 -0.173 0.000 2.113 52 K HA -0.213 4.102 4.320 -0.008 0.000 0.208 52 K C 1.972 178.451 176.600 -0.202 0.000 1.047 52 K CA 1.827 58.024 56.287 -0.150 0.000 0.928 52 K CB -0.174 32.228 32.500 -0.162 0.000 0.716 52 K HN 0.670 nan 8.250 nan 0.000 0.446 53 E N -0.899 119.118 120.200 -0.305 0.000 2.085 53 E HA -0.224 4.121 4.350 -0.008 0.000 0.194 53 E C 1.874 178.057 176.600 -0.694 0.000 0.994 53 E CA 1.539 57.561 56.400 -0.630 0.000 0.801 53 E CB -0.123 29.059 29.700 -0.864 0.000 0.743 53 E HN 0.420 nan 8.360 nan 0.000 0.453 54 Y N 0.490 120.652 120.300 -0.231 0.000 2.200 54 Y HA -0.133 4.412 4.550 -0.008 0.000 0.290 54 Y C 2.166 178.014 175.900 -0.088 0.000 1.137 54 Y CA 0.835 58.934 58.100 -0.002 0.000 1.163 54 Y CB -0.046 38.514 38.460 0.167 0.000 0.988 54 Y HN 0.001 nan 8.280 nan 0.000 0.518 55 L N -0.508 120.739 121.223 0.039 0.000 2.291 55 L HA -0.129 4.206 4.340 -0.008 0.000 0.214 55 L C 1.719 178.532 176.870 -0.096 0.000 1.120 55 L CA 1.192 56.017 54.840 -0.026 0.000 0.799 55 L CB -0.251 41.788 42.059 -0.033 0.000 0.925 55 L HN 0.310 nan 8.230 nan 0.000 0.446 56 E N -0.454 119.643 120.200 -0.172 0.000 2.251 56 E HA -0.041 4.304 4.350 -0.008 0.000 0.194 56 E C 1.857 178.315 176.600 -0.236 0.000 0.964 56 E CA 0.313 56.596 56.400 -0.195 0.000 0.868 56 E CB 0.399 29.968 29.700 -0.218 0.000 0.828 56 E HN 0.379 nan 8.360 nan 0.000 0.481 57 K N 0.034 120.220 120.400 -0.356 0.000 2.102 57 K HA 0.040 4.355 4.320 -0.008 0.000 0.206 57 K C 0.165 176.650 176.600 -0.191 0.000 1.031 57 K CA 0.667 56.729 56.287 -0.375 0.000 0.962 57 K CB 0.459 32.503 32.500 -0.760 0.000 0.811 57 K HN -0.101 nan 8.250 nan 0.000 0.453 58 D N -1.465 118.888 120.400 -0.078 0.000 2.688 58 D HA 0.212 4.847 4.640 -0.008 0.000 0.210 58 D C -0.869 175.554 176.300 0.206 0.000 1.333 58 D CA -0.236 53.807 54.000 0.071 0.000 0.920 58 D CB 1.682 42.567 40.800 0.141 0.000 1.554 58 D HN 0.094 nan 8.370 nan 0.000 0.579 59 A N 3.191 126.041 122.820 0.050 0.000 2.208 59 A HA 0.060 4.375 4.320 -0.008 0.000 0.209 59 A C 1.069 178.738 177.584 0.142 0.000 1.161 59 A CA 0.539 52.654 52.037 0.129 0.000 0.782 59 A CB -0.415 18.601 19.000 0.027 0.000 0.816 59 A HN 0.660 nan 8.150 nan 0.000 0.477 60 Y N 0.404 120.828 120.300 0.206 0.000 2.314 60 Y HA 0.039 4.584 4.550 -0.009 0.000 0.294 60 Y C -1.304 174.647 175.900 0.084 0.000 1.119 60 Y CA -0.535 57.538 58.100 -0.044 0.000 1.179 60 Y CB -0.869 37.355 38.460 -0.393 0.000 1.025 60 Y HN 0.164 nan 8.280 nan 0.000 0.541 61 P HA -0.035 nan 4.420 nan 0.000 0.256 61 P C 0.797 178.333 177.300 0.393 0.000 1.173 61 P CA 2.133 65.576 63.100 0.571 0.000 0.768 61 P CB 0.174 32.154 31.700 0.468 0.000 0.758 62 G N 2.331 111.310 108.800 0.299 0.000 2.234 62 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.260 62 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.260 62 G C 0.490 175.454 174.900 0.107 0.000 0.987 62 G CA 0.117 45.302 45.100 0.141 0.000 0.625 62 G HN 0.859 nan 8.290 nan 0.000 0.532 63 A N 0.003 122.903 122.820 0.134 0.000 2.332 63 A HA 0.674 4.989 4.320 -0.008 0.000 0.258 63 A C 0.698 178.347 177.584 0.108 0.000 1.087 63 A CA 1.017 53.105 52.037 0.086 0.000 0.802 63 A CB 0.375 19.467 19.000 0.153 0.000 1.042 63 A HN 0.729 nan 8.150 nan 0.000 0.489 64 T N 1.454 116.035 114.554 0.046 0.000 2.761 64 T HA 0.452 4.797 4.350 -0.008 0.000 0.296 64 T C 0.107 174.885 174.700 0.131 0.000 0.934 64 T CA 0.048 62.196 62.100 0.080 0.000 1.091 64 T CB 0.021 68.847 68.868 -0.070 0.000 0.896 64 T HN 1.071 nan 8.240 nan 0.000 0.515 65 V N 1.362 121.311 119.914 0.060 0.000 2.628 65 V HA 1.088 5.204 4.120 -0.008 0.000 0.306 65 V C 0.228 176.304 176.094 -0.030 0.000 1.045 65 V CA -0.355 61.936 62.300 -0.015 0.000 0.905 65 V CB 1.319 32.959 31.823 -0.306 0.000 0.997 65 V HN 1.070 nan 8.190 nan 0.000 0.436 66 G N 3.334 112.139 108.800 0.009 0.000 2.323 66 G HA2 0.425 4.380 3.960 -0.008 0.000 0.291 66 G HA3 0.425 4.380 3.960 -0.008 0.000 0.291 66 G C -2.925 171.921 174.900 -0.091 0.000 1.278 66 G CA 0.119 45.152 45.100 -0.112 0.000 0.860 66 G HN 0.458 nan 8.290 nan 0.000 0.504 67 P HA 0.086 nan 4.420 nan 0.000 0.222 67 P C 0.896 177.920 177.300 -0.459 0.000 1.147 67 P CA 1.712 64.561 63.100 -0.418 0.000 0.790 67 P CB -0.042 31.425 31.700 -0.388 0.000 0.780 68 T N -2.842 111.604 114.554 -0.181 0.000 2.792 68 T HA 0.744 5.089 4.350 -0.008 0.000 0.280 68 T C -0.257 174.433 174.700 -0.017 0.000 0.990 68 T CA -1.056 60.995 62.100 -0.081 0.000 0.960 68 T CB 1.833 70.758 68.868 0.095 0.000 0.939 68 T HN 0.033 nan 8.240 nan 0.000 0.439 69 A N 2.665 125.457 122.820 -0.047 0.000 2.331 69 A HA 0.907 5.222 4.320 -0.008 0.000 0.283 69 A C 1.070 178.714 177.584 0.100 0.000 1.142 69 A CA 0.286 52.370 52.037 0.079 0.000 0.812 69 A CB -0.406 18.584 19.000 -0.016 0.000 1.074 69 A HN 2.266 nan 8.150 nan 0.000 0.497 70 G N 1.492 110.386 108.800 0.157 0.000 2.549 70 G HA2 -0.033 3.922 3.960 -0.008 0.000 0.404 70 G HA3 -0.033 3.922 3.960 -0.008 0.000 0.404 70 G C -0.613 174.170 174.900 -0.195 0.000 1.292 70 G CA -0.631 44.405 45.100 -0.107 0.000 0.935 70 G HN 0.999 nan 8.290 nan 0.000 0.512 71 R N -0.703 119.690 120.500 -0.180 0.000 2.312 71 R HA 0.614 4.949 4.340 -0.008 0.000 0.311 71 R C -0.166 176.086 176.300 -0.080 0.000 1.004 71 R CA -0.522 55.493 56.100 -0.142 0.000 0.902 71 R CB 1.220 31.433 30.300 -0.145 0.000 1.073 71 R HN 0.412 nan 8.270 nan 0.000 0.457 72 I N 2.874 123.411 120.570 -0.054 0.000 2.354 72 I HA 0.158 4.323 4.170 -0.008 0.000 0.286 72 I C 0.330 176.426 176.117 -0.034 0.000 1.007 72 I CA -0.703 60.577 61.300 -0.033 0.000 1.167 72 I CB 1.405 39.396 38.000 -0.015 0.000 1.320 72 I HN 0.428 nan 8.210 nan 0.000 0.458 73 K N 6.842 127.221 120.400 -0.035 0.000 2.491 73 K HA -0.100 4.215 4.320 -0.008 0.000 0.279 73 K C 0.093 176.679 176.600 -0.024 0.000 1.026 73 K CA 0.534 56.803 56.287 -0.031 0.000 1.070 73 K CB 0.270 32.752 32.500 -0.031 0.000 0.887 73 K HN 0.637 nan 8.250 nan 0.000 0.481 74 D N 2.994 123.381 120.400 -0.021 0.000 3.067 74 D HA -0.207 4.428 4.640 -0.008 0.000 0.216 74 D C 0.654 176.944 176.300 -0.018 0.000 1.162 74 D CA 1.587 55.576 54.000 -0.017 0.000 0.960 74 D CB -1.308 39.483 40.800 -0.015 0.000 1.129 74 D HN 1.051 nan 8.370 nan 0.000 0.408 75 G N 0.080 108.867 108.800 -0.021 0.000 2.203 75 G HA2 -0.327 3.629 3.960 -0.008 0.000 0.263 75 G HA3 -0.327 3.629 3.960 -0.008 0.000 0.263 75 G C 0.190 175.070 174.900 -0.034 0.000 1.012 75 G CA 0.580 45.662 45.100 -0.029 0.000 0.749 75 G HN 0.524 nan 8.290 nan 0.000 0.512 76 L N 0.848 122.059 121.223 -0.021 0.000 2.272 76 L HA 0.680 5.016 4.340 -0.008 0.000 0.289 76 L C 0.529 177.399 176.870 0.001 0.000 1.032 76 L CA -1.027 53.808 54.840 -0.008 0.000 0.810 76 L CB 1.403 43.458 42.059 -0.006 0.000 1.205 76 L HN 0.292 nan 8.230 nan 0.000 0.422 77 V N 1.450 121.376 119.914 0.020 0.000 2.914 77 V HA 0.591 4.706 4.120 -0.008 0.000 0.314 77 V C -0.777 175.371 176.094 0.090 0.000 1.084 77 V CA -1.038 61.281 62.300 0.032 0.000 0.963 77 V CB 2.010 33.833 31.823 -0.000 0.000 1.025 77 V HN 0.641 nan 8.190 nan 0.000 0.432 78 K N 3.063 123.510 120.400 0.078 0.000 2.274 78 K HA 0.750 5.065 4.320 -0.008 0.000 0.262 78 K C -1.353 175.315 176.600 0.114 0.000 0.961 78 K CA -0.473 55.882 56.287 0.114 0.000 0.833 78 K CB 1.988 34.529 32.500 0.068 0.000 1.102 78 K HN 0.711 nan 8.250 nan 0.000 0.436 79 I N 1.808 122.497 120.570 0.198 0.000 2.447 79 I HA 0.074 4.239 4.170 -0.008 0.000 0.287 79 I C -0.047 176.164 176.117 0.156 0.000 1.023 79 I CA -0.472 60.893 61.300 0.108 0.000 1.083 79 I CB 2.036 39.968 38.000 -0.114 0.000 1.245 79 I HN 0.640 nan 8.210 nan 0.000 0.434 80 S N 4.729 120.480 115.700 0.085 0.000 3.491 80 S HA -0.223 4.242 4.470 -0.008 0.000 0.371 80 S C 1.266 175.915 174.600 0.081 0.000 0.980 80 S CA 0.982 59.227 58.200 0.076 0.000 1.204 80 S CB -1.046 62.196 63.200 0.070 0.000 0.915 80 S HN 1.344 nan 8.310 nan 0.000 0.482 81 G N -0.059 108.785 108.800 0.073 0.000 2.189 81 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.267 81 G HA3 -0.342 3.613 3.960 -0.008 0.000 0.267 81 G C -0.098 174.837 174.900 0.058 0.000 0.975 81 G CA 0.918 46.050 45.100 0.055 0.000 0.644 81 G HN 0.754 nan 8.290 nan 0.000 0.537 82 K N 0.748 121.213 120.400 0.109 0.000 2.164 82 K HA 0.425 4.740 4.320 -0.008 0.000 0.258 82 K C -0.984 175.667 176.600 0.085 0.000 0.951 82 K CA -0.816 55.503 56.287 0.054 0.000 0.844 82 K CB 0.706 33.217 32.500 0.019 0.000 1.099 82 K HN 0.010 nan 8.250 nan 0.000 0.435 83 D N 2.459 122.827 120.400 -0.052 0.000 2.350 83 D HA 0.157 4.792 4.640 -0.008 0.000 0.249 83 D C -1.001 175.217 176.300 -0.136 0.000 1.119 83 D CA 0.500 54.486 54.000 -0.023 0.000 0.886 83 D CB 0.404 41.170 40.800 -0.057 0.000 1.195 83 D HN 0.299 nan 8.370 nan 0.000 0.437 84 Y N 1.314 121.588 120.300 -0.043 0.000 2.406 84 Y HA 0.316 4.865 4.550 -0.002 0.000 0.340 84 Y C -0.078 175.773 175.900 -0.082 0.000 0.975 84 Y CA -1.044 57.020 58.100 -0.061 0.000 1.056 84 Y CB 1.413 39.828 38.460 -0.075 0.000 1.210 84 Y HN 0.140 nan 8.280 nan 0.000 0.448 85 I N 5.156 125.754 120.570 0.048 0.000 2.315 85 I HA 0.286 4.451 4.170 -0.008 0.000 0.291 85 I C -0.024 176.074 176.117 -0.032 0.000 1.006 85 I CA -0.763 60.536 61.300 -0.003 0.000 1.265 85 I CB 0.283 38.274 38.000 -0.016 0.000 1.387 85 I HN 0.510 nan 8.210 nan 0.000 0.475 86 L N 4.946 126.116 121.223 -0.089 0.000 2.454 86 L HA 0.361 4.696 4.340 -0.008 0.000 0.256 86 L C 1.124 177.963 176.870 -0.052 0.000 1.136 86 L CA -0.681 54.064 54.840 -0.158 0.000 0.804 86 L CB 0.467 42.349 42.059 -0.296 0.000 1.181 86 L HN 0.587 nan 8.230 nan 0.000 0.469 87 N N 1.296 119.991 118.700 -0.007 0.000 2.447 87 N HA -0.036 4.699 4.740 -0.008 0.000 0.263 87 N C -1.023 174.514 175.510 0.044 0.000 1.226 87 N CA 0.089 53.166 53.050 0.045 0.000 0.906 87 N CB 0.588 39.134 38.487 0.097 0.000 1.060 87 N HN 0.519 nan 8.380 nan 0.000 0.468 88 Q N 2.264 122.084 119.800 0.034 0.000 2.368 88 Q HA 0.180 4.515 4.340 -0.008 0.000 0.256 88 Q C 0.101 176.125 176.000 0.041 0.000 0.980 88 Q CA -0.619 55.201 55.803 0.029 0.000 0.887 88 Q CB 0.827 29.573 28.738 0.014 0.000 1.221 88 Q HN 0.636 nan 8.270 nan 0.000 0.458 89 N N 1.789 120.520 118.700 0.051 0.000 2.197 89 N HA 0.001 4.736 4.740 -0.008 0.000 0.228 89 N C -0.585 174.957 175.510 0.054 0.000 1.212 89 N CA -0.090 52.998 53.050 0.063 0.000 0.883 89 N CB 0.871 39.418 38.487 0.101 0.000 1.107 89 N HN 0.556 nan 8.380 nan 0.000 0.519 90 E N 0.662 120.881 120.200 0.031 0.000 2.874 90 E HA 0.388 4.733 4.350 -0.008 0.000 0.320 90 E C 0.167 176.772 176.600 0.009 0.000 1.141 90 E CA -0.053 56.359 56.400 0.021 0.000 0.774 90 E CB -0.011 29.690 29.700 0.003 0.000 1.542 90 E HN 0.267 nan 8.360 nan 0.000 0.380 91 G N 4.400 113.209 108.800 0.014 0.000 2.550 91 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.277 91 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.277 91 G C -1.685 173.218 174.900 0.005 0.000 1.190 91 G CA 0.126 45.231 45.100 0.008 0.000 0.971 91 G HN 0.495 nan 8.290 nan 0.000 0.559 92 P HA 0.194 nan 4.420 nan 0.000 0.249 92 P C 0.621 177.916 177.300 -0.008 0.000 1.229 92 P CA 0.700 63.798 63.100 -0.004 0.000 0.788 92 P CB 0.312 32.007 31.700 -0.007 0.000 1.072 93 Q N -0.145 119.648 119.800 -0.012 0.000 2.260 93 Q HA 0.369 4.704 4.340 -0.008 0.000 0.238 93 Q C -0.083 175.910 176.000 -0.011 0.000 0.948 93 Q CA 0.361 56.151 55.803 -0.021 0.000 0.895 93 Q CB 0.348 29.062 28.738 -0.039 0.000 1.218 93 Q HN -0.177 nan 8.270 nan 0.000 0.470 94 T N 2.163 116.709 114.554 -0.012 0.000 2.753 94 T HA 0.451 4.796 4.350 -0.008 0.000 0.297 94 T C -1.069 173.622 174.700 -0.015 0.000 0.981 94 T CA -0.474 61.634 62.100 0.013 0.000 0.956 94 T CB 0.069 68.951 68.868 0.025 0.000 0.936 94 T HN 0.296 nan 8.240 nan 0.000 0.463 95 L N 5.624 126.833 121.223 -0.024 0.000 2.287 95 L HA 0.450 4.785 4.340 -0.008 0.000 0.287 95 L C 0.102 176.928 176.870 -0.073 0.000 1.022 95 L CA 0.001 54.747 54.840 -0.158 0.000 0.814 95 L CB -0.032 41.916 42.059 -0.186 0.000 1.217 95 L HN 0.692 nan 8.230 nan 0.000 0.420 96 H N 4.115 123.164 119.070 -0.035 0.000 2.692 96 H HA -0.165 4.386 4.556 -0.008 0.000 0.316 96 H C 1.253 176.632 175.328 0.085 0.000 1.176 96 H CA 0.920 56.943 56.048 -0.043 0.000 1.142 96 H CB -1.490 28.142 29.762 -0.218 0.000 1.475 96 H HN 1.135 nan 8.280 nan 0.000 0.423 97 G N -1.776 107.163 108.800 0.231 0.000 2.148 97 G HA2 0.084 4.039 3.960 -0.008 0.000 0.254 97 G HA3 0.084 4.039 3.960 -0.008 0.000 0.254 97 G C 1.018 176.111 174.900 0.323 0.000 0.981 97 G CA 1.101 46.370 45.100 0.283 0.000 0.670 97 G HN 1.831 nan 8.290 nan 0.000 0.528 98 G N -0.757 108.198 108.800 0.259 0.000 2.685 98 G HA2 0.338 4.293 3.960 -0.008 0.000 0.387 98 G HA3 0.338 4.293 3.960 -0.008 0.000 0.387 98 G C -0.065 174.974 174.900 0.231 0.000 1.324 98 G CA 0.537 45.769 45.100 0.219 0.000 0.878 98 G HN 1.997 nan 8.290 nan 0.000 0.527 99 E N 0.427 120.729 120.200 0.171 0.000 2.404 99 E HA 0.436 4.781 4.350 -0.008 0.000 0.261 99 E C 0.144 176.816 176.600 0.121 0.000 1.074 99 E CA 0.358 56.846 56.400 0.145 0.000 0.917 99 E CB 0.498 30.254 29.700 0.093 0.000 0.965 99 E HN 0.642 nan 8.360 nan 0.000 0.433 100 E N -0.058 120.186 120.200 0.073 0.000 2.328 100 E HA -0.224 4.122 4.350 -0.008 0.000 0.233 100 E C -0.253 176.345 176.600 -0.004 0.000 1.219 100 E CA 0.993 57.385 56.400 -0.013 0.000 0.717 100 E CB -1.835 27.864 29.700 -0.001 0.000 1.210 100 E HN 0.558 nan 8.360 nan 0.000 0.381 101 S N -0.429 115.318 115.700 0.078 0.000 2.625 101 S HA 0.281 4.746 4.470 -0.008 0.000 0.258 101 S C 1.992 176.642 174.600 0.083 0.000 1.256 101 S CA 0.116 58.412 58.200 0.160 0.000 0.983 101 S CB 0.454 63.860 63.200 0.344 0.000 1.032 101 S HN 0.418 nan 8.310 nan 0.000 0.572 102 I N 0.696 121.395 120.570 0.215 0.000 2.530 102 I HA -0.143 4.022 4.170 -0.008 0.000 0.257 102 I C 1.843 178.190 176.117 0.384 0.000 1.179 102 I CA 1.695 63.147 61.300 0.253 0.000 1.440 102 I CB -0.813 37.370 38.000 0.305 0.000 1.087 102 I HN 0.703 nan 8.210 nan 0.000 0.440 103 H N 1.193 120.401 119.070 0.230 0.000 2.555 103 H HA 0.048 4.599 4.556 -0.009 0.000 0.269 103 H C 1.620 177.023 175.328 0.125 0.000 0.988 103 H CA 1.219 57.373 56.048 0.176 0.000 1.178 103 H CB -0.945 28.902 29.762 0.142 0.000 1.373 103 H HN 0.565 nan 8.280 nan 0.000 0.588 104 T N -2.121 112.230 114.554 -0.339 0.000 3.054 104 T HA 0.205 4.550 4.350 -0.008 0.000 0.255 104 T C 0.494 175.168 174.700 -0.044 0.000 1.035 104 T CA -0.662 61.296 62.100 -0.235 0.000 0.941 104 T CB 0.600 69.266 68.868 -0.336 0.000 1.026 104 T HN -0.007 nan 8.240 nan 0.000 0.533 105 K N 1.337 121.774 120.400 0.060 0.000 2.118 105 K HA 0.524 4.839 4.320 -0.008 0.000 0.254 105 K C -0.513 176.230 176.600 0.239 0.000 0.961 105 K CA -0.827 55.511 56.287 0.084 0.000 0.876 105 K CB 1.946 34.436 32.500 -0.017 0.000 1.077 105 K HN 0.226 nan 8.250 nan 0.000 0.440 106 L N 2.253 123.585 121.223 0.182 0.000 2.278 106 L HA 0.226 4.561 4.340 -0.008 0.000 0.287 106 L C -0.468 176.593 176.870 0.318 0.000 1.072 106 L CA -0.659 54.343 54.840 0.270 0.000 0.819 106 L CB 0.209 42.378 42.059 0.183 0.000 1.176 106 L HN 0.351 nan 8.230 nan 0.000 0.435 107 W N 2.174 123.575 121.300 0.167 0.000 2.359 107 W HA 0.394 5.049 4.660 -0.008 0.000 0.344 107 W C 0.794 177.494 176.519 0.302 0.000 1.170 107 W CA -0.542 56.936 57.345 0.222 0.000 1.296 107 W CB 1.040 30.678 29.460 0.297 0.000 1.197 107 W HN 0.416 nan 8.180 nan 0.000 0.618 108 T N -0.262 114.553 114.554 0.436 0.000 2.847 108 T HA 0.691 5.036 4.350 -0.008 0.000 0.279 108 T C -0.996 173.934 174.700 0.383 0.000 0.984 108 T CA -0.351 61.924 62.100 0.292 0.000 0.988 108 T CB 1.196 70.131 68.868 0.111 0.000 1.040 108 T HN 0.467 nan 8.240 nan 0.000 0.528 109 Y N -2.447 117.891 120.300 0.063 0.000 2.641 109 Y HA 0.744 5.289 4.550 -0.008 0.000 0.333 109 Y C -1.446 174.375 175.900 -0.131 0.000 1.174 109 Y CA -1.251 56.767 58.100 -0.136 0.000 1.057 109 Y CB 1.244 39.385 38.460 -0.531 0.000 1.322 109 Y HN 0.750 nan 8.280 nan 0.000 0.457 110 E N 1.750 121.927 120.200 -0.038 0.000 2.275 110 E HA 0.587 4.932 4.350 -0.008 0.000 0.270 110 E C -1.644 174.971 176.600 0.026 0.000 0.882 110 E CA -1.207 55.163 56.400 -0.049 0.000 0.758 110 E CB 3.232 32.901 29.700 -0.051 0.000 1.195 110 E HN 0.548 nan 8.360 nan 0.000 0.419 111 V N 2.387 122.334 119.914 0.055 0.000 2.439 111 V HA 0.367 4.482 4.120 -0.008 0.000 0.282 111 V C -0.162 175.945 176.094 0.022 0.000 1.039 111 V CA -0.263 62.065 62.300 0.047 0.000 0.913 111 V CB 1.706 33.581 31.823 0.086 0.000 0.983 111 V HN 0.684 nan 8.190 nan 0.000 0.460 112 T N 3.339 117.903 114.554 0.016 0.000 2.847 112 T HA 0.263 4.609 4.350 -0.008 0.000 0.291 112 T C -0.800 173.913 174.700 0.022 0.000 0.998 112 T CA -0.396 61.712 62.100 0.014 0.000 0.967 112 T CB 1.052 69.924 68.868 0.007 0.000 0.954 112 T HN 0.728 nan 8.240 nan 0.000 0.441 113 D N 3.329 123.742 120.400 0.022 0.000 2.359 113 D HA 0.256 4.891 4.640 -0.008 0.000 0.230 113 D C 0.429 176.739 176.300 0.017 0.000 1.118 113 D CA -0.565 53.450 54.000 0.025 0.000 0.844 113 D CB 0.852 41.668 40.800 0.027 0.000 1.059 113 D HN 0.433 nan 8.370 nan 0.000 0.493 114 L N 3.287 124.520 121.223 0.016 0.000 2.700 114 L HA 0.317 4.652 4.340 -0.008 0.000 0.234 114 L C 1.723 178.595 176.870 0.003 0.000 1.156 114 L CA 0.042 54.886 54.840 0.007 0.000 0.946 114 L CB -0.079 41.982 42.059 0.003 0.000 1.216 114 L HN 0.731 nan 8.230 nan 0.000 0.493 115 G N 1.040 109.844 108.800 0.007 0.000 4.269 115 G HA2 -0.438 3.517 3.960 -0.008 0.000 0.290 115 G HA3 -0.438 3.517 3.960 -0.008 0.000 0.290 115 G C 1.041 175.938 174.900 -0.005 0.000 1.570 115 G CA 0.469 45.570 45.100 0.002 0.000 1.072 115 G HN 0.306 nan 8.290 nan 0.000 0.681 116 A N 1.005 123.815 122.820 -0.015 0.000 2.067 116 A HA 0.428 4.743 4.320 -0.008 0.000 0.219 116 A C 1.090 178.646 177.584 -0.046 0.000 1.158 116 A CA 2.377 54.394 52.037 -0.033 0.000 0.661 116 A CB -0.153 18.826 19.000 -0.035 0.000 0.801 116 A HN 0.876 nan 8.150 nan 0.000 0.452 117 E N -0.638 119.549 120.200 -0.022 0.000 2.272 117 E HA 0.543 4.888 4.350 -0.008 0.000 0.269 117 E C -1.917 174.699 176.600 0.025 0.000 0.877 117 E CA -0.568 55.827 56.400 -0.008 0.000 0.755 117 E CB 2.197 31.893 29.700 -0.006 0.000 1.192 117 E HN -0.023 nan 8.360 nan 0.000 0.422 118 V N 3.654 123.606 119.914 0.063 0.000 2.540 118 V HA 0.368 4.483 4.120 -0.008 0.000 0.302 118 V C -0.629 175.522 176.094 0.096 0.000 1.035 118 V CA -0.733 61.616 62.300 0.081 0.000 0.873 118 V CB 1.743 33.627 31.823 0.102 0.000 0.992 118 V HN 0.711 nan 8.190 nan 0.000 0.428 119 Q N 2.547 122.381 119.800 0.056 0.000 2.365 119 Q HA 0.748 5.083 4.340 -0.008 0.000 0.269 119 Q C -1.432 174.559 176.000 -0.015 0.000 1.061 119 Q CA -0.731 55.091 55.803 0.032 0.000 0.816 119 Q CB 2.985 31.733 28.738 0.016 0.000 1.325 119 Q HN 0.587 nan 8.270 nan 0.000 0.446 120 V N 2.374 122.240 119.914 -0.080 0.000 2.376 120 V HA 0.339 4.454 4.120 -0.008 0.000 0.287 120 V C -0.542 175.372 176.094 -0.299 0.000 1.015 120 V CA -0.766 61.393 62.300 -0.236 0.000 0.834 120 V CB 1.386 32.987 31.823 -0.370 0.000 1.001 120 V HN 0.589 nan 8.190 nan 0.000 0.428 121 K N 4.948 125.205 120.400 -0.238 0.000 2.281 121 K HA 0.540 4.855 4.320 -0.008 0.000 0.272 121 K C -1.344 175.188 176.600 -0.113 0.000 1.048 121 K CA -0.417 55.801 56.287 -0.115 0.000 0.898 121 K CB 0.579 33.071 32.500 -0.014 0.000 1.128 121 K HN 0.465 nan 8.250 nan 0.000 0.460 122 F N 1.380 121.384 119.950 0.090 0.000 2.399 122 F HA 0.313 4.835 4.527 -0.008 0.000 0.334 122 F C 0.474 176.548 175.800 0.457 0.000 1.097 122 F CA -0.297 57.851 58.000 0.247 0.000 1.076 122 F CB 1.882 40.891 39.000 0.016 0.000 1.162 122 F HN 0.313 nan 8.300 nan 0.000 0.495 123 S N 3.025 119.154 115.700 0.715 0.000 2.570 123 S HA 0.837 5.302 4.470 -0.008 0.000 0.286 123 S C -1.694 173.002 174.600 0.160 0.000 1.099 123 S CA -0.642 57.826 58.200 0.447 0.000 0.913 123 S CB 2.276 65.596 63.200 0.199 0.000 1.085 123 S HN 0.486 nan 8.310 nan 0.000 0.480 124 L N 1.854 122.931 121.223 -0.243 0.000 2.545 124 L HA 0.643 4.978 4.340 -0.008 0.000 0.258 124 L C -1.802 174.853 176.870 -0.359 0.000 0.942 124 L CA -0.373 54.117 54.840 -0.583 0.000 0.855 124 L CB 1.834 42.941 42.059 -1.586 0.000 1.374 124 L HN 0.504 nan 8.230 nan 0.000 0.411 125 V N 2.775 122.531 119.914 -0.263 0.000 2.398 125 V HA 0.574 4.689 4.120 -0.008 0.000 0.286 125 V C 0.024 176.015 176.094 -0.172 0.000 1.026 125 V CA -0.437 61.758 62.300 -0.175 0.000 0.868 125 V CB 1.691 33.448 31.823 -0.111 0.000 0.982 125 V HN 0.800 nan 8.190 nan 0.000 0.443 126 S N 4.788 120.401 115.700 -0.144 0.000 2.422 126 S HA 0.381 4.847 4.470 -0.008 0.000 0.298 126 S C 0.099 174.660 174.600 -0.065 0.000 1.118 126 S CA -0.729 57.408 58.200 -0.105 0.000 1.083 126 S CB -0.099 63.044 63.200 -0.096 0.000 0.971 126 S HN 0.818 nan 8.310 nan 0.000 0.478 127 N N 3.374 122.048 118.700 -0.043 0.000 2.453 127 N HA 0.103 4.838 4.740 -0.008 0.000 0.253 127 N C -0.464 175.048 175.510 0.004 0.000 1.252 127 N CA -0.159 52.878 53.050 -0.021 0.000 0.917 127 N CB 0.318 38.798 38.487 -0.012 0.000 1.117 127 N HN 0.668 nan 8.380 nan 0.000 0.442 128 D N -0.151 120.253 120.400 0.006 0.000 2.458 128 D HA 0.256 4.891 4.640 -0.008 0.000 0.243 128 D C 1.172 177.498 176.300 0.044 0.000 1.146 128 D CA 1.414 55.428 54.000 0.024 0.000 0.877 128 D CB 0.071 40.881 40.800 0.016 0.000 1.176 128 D HN 0.676 nan 8.370 nan 0.000 0.461 129 G N 2.543 111.385 108.800 0.070 0.000 2.195 129 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.246 129 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.246 129 G C 0.532 175.494 174.900 0.103 0.000 0.984 129 G CA 0.278 45.428 45.100 0.084 0.000 0.633 129 G HN 0.710 nan 8.290 nan 0.000 0.525 130 T N 1.936 116.555 114.554 0.109 0.000 2.792 130 T HA 0.335 4.680 4.350 -0.008 0.000 0.286 130 T C 1.000 175.839 174.700 0.231 0.000 0.970 130 T CA 0.904 63.078 62.100 0.123 0.000 1.187 130 T CB 0.295 69.210 68.868 0.078 0.000 0.915 130 T HN 0.582 nan 8.240 nan 0.000 0.529 131 N N 1.947 120.756 118.700 0.181 0.000 2.708 131 N HA -0.236 4.499 4.740 -0.008 0.000 0.251 131 N C 1.169 176.764 175.510 0.142 0.000 1.123 131 N CA 1.821 54.995 53.050 0.206 0.000 0.739 131 N CB -1.354 37.324 38.487 0.318 0.000 1.113 131 N HN 1.182 nan 8.380 nan 0.000 0.561 132 G N -2.937 105.922 108.800 0.098 0.000 2.195 132 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.246 132 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.246 132 G C -0.107 174.760 174.900 -0.056 0.000 0.984 132 G CA 0.258 45.359 45.100 0.002 0.000 0.633 132 G HN 0.420 nan 8.290 nan 0.000 0.525 133 Y N 1.742 122.058 120.300 0.026 0.000 2.335 133 Y HA 0.493 5.040 4.550 -0.006 0.000 0.331 133 Y C -1.768 174.106 175.900 -0.043 0.000 1.094 133 Y CA -2.172 55.916 58.100 -0.019 0.000 1.253 133 Y CB 0.973 39.437 38.460 0.007 0.000 1.203 133 Y HN -0.020 nan 8.280 nan 0.000 0.508 134 P HA 0.296 nan 4.420 nan 0.000 0.275 134 P C 0.082 177.390 177.300 0.014 0.000 1.228 134 P CA 0.096 63.186 63.100 -0.017 0.000 0.786 134 P CB 1.334 32.950 31.700 -0.139 0.000 0.927 135 G N 1.306 110.109 108.800 0.004 0.000 2.677 135 G HA2 0.426 4.381 3.960 -0.008 0.000 0.283 135 G HA3 0.426 4.381 3.960 -0.008 0.000 0.283 135 G C -1.237 173.651 174.900 -0.020 0.000 1.221 135 G CA -0.786 44.303 45.100 -0.017 0.000 0.851 135 G HN 0.548 nan 8.290 nan 0.000 0.504 136 K N -0.417 119.965 120.400 -0.028 0.000 2.258 136 K HA 0.574 4.889 4.320 -0.008 0.000 0.264 136 K C -0.668 175.887 176.600 -0.076 0.000 1.007 136 K CA -0.193 56.067 56.287 -0.044 0.000 0.941 136 K CB 1.319 33.792 32.500 -0.044 0.000 0.966 136 K HN 0.316 nan 8.250 nan 0.000 0.480 137 I N 2.116 122.625 120.570 -0.103 0.000 2.382 137 I HA 0.154 4.319 4.170 -0.008 0.000 0.286 137 I C -0.390 175.630 176.117 -0.161 0.000 1.002 137 I CA -0.758 60.441 61.300 -0.170 0.000 1.135 137 I CB 1.678 39.536 38.000 -0.236 0.000 1.288 137 I HN 0.627 nan 8.210 nan 0.000 0.448 138 E N 7.901 128.012 120.200 -0.148 0.000 2.130 138 E HA 0.506 4.851 4.350 -0.008 0.000 0.284 138 E C -0.888 175.650 176.600 -0.104 0.000 1.018 138 E CA -0.383 55.953 56.400 -0.107 0.000 0.817 138 E CB 1.440 31.100 29.700 -0.067 0.000 1.078 138 E HN 0.496 nan 8.360 nan 0.000 0.396 139 M N 1.461 121.026 119.600 -0.058 0.000 2.535 139 M HA 0.420 4.896 4.480 -0.008 0.000 0.314 139 M C -0.374 176.059 176.300 0.223 0.000 1.153 139 M CA -0.891 54.451 55.300 0.071 0.000 0.924 139 M CB 2.223 34.937 32.600 0.189 0.000 1.710 139 M HN 0.380 nan 8.290 nan 0.000 0.451 140 S N 0.746 116.623 115.700 0.295 0.000 2.540 140 S HA 0.846 5.311 4.470 -0.008 0.000 0.275 140 S C -1.254 173.484 174.600 0.230 0.000 1.123 140 S CA -0.786 57.610 58.200 0.328 0.000 0.907 140 S CB 1.940 65.261 63.200 0.201 0.000 1.081 140 S HN 0.506 nan 8.310 nan 0.000 0.476 141 V N 2.464 122.459 119.914 0.136 0.000 2.482 141 V HA 0.507 4.622 4.120 -0.008 0.000 0.295 141 V C -0.407 175.572 176.094 -0.192 0.000 1.026 141 V CA -0.419 61.743 62.300 -0.230 0.000 0.856 141 V CB 1.754 33.276 31.823 -0.502 0.000 1.001 141 V HN 1.036 nan 8.190 nan 0.000 0.424 142 T N 4.733 119.148 114.554 -0.232 0.000 2.743 142 T HA 0.430 4.775 4.350 -0.008 0.000 0.292 142 T C -0.372 174.192 174.700 -0.226 0.000 0.972 142 T CA -0.275 61.747 62.100 -0.130 0.000 0.967 142 T CB 0.046 68.915 68.868 0.001 0.000 0.926 142 T HN 0.532 nan 8.240 nan 0.000 0.459 143 H N 2.236 121.238 119.070 -0.113 0.000 2.489 143 H HA 0.557 5.108 4.556 -0.008 0.000 0.322 143 H C 0.326 175.607 175.328 -0.078 0.000 1.091 143 H CA -0.299 55.642 56.048 -0.179 0.000 1.291 143 H CB 1.430 30.688 29.762 -0.841 0.000 1.436 143 H HN 0.695 nan 8.280 nan 0.000 0.480 144 S N 3.211 119.084 115.700 0.289 0.000 2.595 144 S HA 0.650 5.115 4.470 -0.008 0.000 0.281 144 S C -1.289 173.607 174.600 0.494 0.000 1.117 144 S CA -0.828 57.538 58.200 0.278 0.000 0.873 144 S CB 2.371 65.663 63.200 0.154 0.000 1.108 144 S HN 0.339 nan 8.310 nan 0.000 0.477 145 F N 2.257 122.319 119.950 0.187 0.000 2.574 145 F HA 0.606 5.128 4.527 -0.008 0.000 0.313 145 F C -1.436 174.435 175.800 0.117 0.000 1.130 145 F CA -0.859 57.242 58.000 0.169 0.000 0.936 145 F CB 1.873 40.948 39.000 0.124 0.000 1.219 145 F HN 0.941 nan 8.300 nan 0.000 0.445 146 D N 2.427 122.547 120.400 -0.468 0.000 2.497 146 D HA 0.253 4.888 4.640 -0.008 0.000 0.243 146 D C 0.014 176.001 176.300 -0.523 0.000 1.039 146 D CA -0.539 53.237 54.000 -0.373 0.000 1.052 146 D CB 0.867 41.575 40.800 -0.154 0.000 1.344 146 D HN 0.361 nan 8.370 nan 0.000 0.553 147 D N -0.661 119.580 120.400 -0.266 0.000 2.403 147 D HA -0.060 4.575 4.640 -0.008 0.000 0.227 147 D C 0.045 176.254 176.300 -0.152 0.000 0.995 147 D CA 0.673 54.556 54.000 -0.195 0.000 0.928 147 D CB 0.064 40.807 40.800 -0.096 0.000 0.887 147 D HN 0.363 nan 8.370 nan 0.000 0.529 148 D N 0.364 120.673 120.400 -0.152 0.000 2.368 148 D HA 0.010 4.645 4.640 -0.008 0.000 0.218 148 D C 0.132 176.414 176.300 -0.029 0.000 1.112 148 D CA -0.127 53.836 54.000 -0.061 0.000 0.834 148 D CB 0.227 41.008 40.800 -0.032 0.000 0.953 148 D HN -0.004 nan 8.370 nan 0.000 0.505 149 N N 0.828 119.461 118.700 -0.113 0.000 2.776 149 N HA -0.182 4.553 4.740 -0.008 0.000 0.250 149 N C -0.394 175.341 175.510 0.376 0.000 1.112 149 N CA 0.640 53.778 53.050 0.147 0.000 0.733 149 N CB -1.299 37.340 38.487 0.252 0.000 1.097 149 N HN 0.356 nan 8.380 nan 0.000 0.558 150 K N 0.208 120.715 120.400 0.179 0.000 2.253 150 K HA 0.207 4.522 4.320 -0.008 0.000 0.277 150 K C -0.203 176.701 176.600 0.506 0.000 1.053 150 K CA -0.594 55.872 56.287 0.299 0.000 0.892 150 K CB 0.783 33.348 32.500 0.109 0.000 1.102 150 K HN 0.163 nan 8.250 nan 0.000 0.469 151 W N 6.168 127.697 121.300 0.382 0.000 2.291 151 W HA 0.282 4.936 4.660 -0.008 0.000 0.312 151 W C -0.824 175.846 176.519 0.251 0.000 1.061 151 W CA -1.054 56.455 57.345 0.273 0.000 1.296 151 W CB 0.463 29.819 29.460 -0.173 0.000 1.223 151 W HN 0.311 nan 8.180 nan 0.000 0.421 152 K N 6.677 127.203 120.400 0.211 0.000 2.156 152 K HA 0.594 4.909 4.320 -0.008 0.000 0.254 152 K C -0.990 175.585 176.600 -0.042 0.000 0.950 152 K CA -0.721 55.552 56.287 -0.023 0.000 0.849 152 K CB 1.097 33.622 32.500 0.042 0.000 1.100 152 K HN 0.567 nan 8.250 nan 0.000 0.434 153 I N 2.907 123.396 120.570 -0.136 0.000 2.447 153 I HA 0.226 4.391 4.170 -0.008 0.000 0.287 153 I C -1.003 175.042 176.117 -0.119 0.000 1.023 153 I CA -0.940 60.240 61.300 -0.200 0.000 1.083 153 I CB 1.591 39.450 38.000 -0.234 0.000 1.245 153 I HN 0.595 nan 8.210 nan 0.000 0.434 154 H N 5.990 124.873 119.070 -0.311 0.000 2.589 154 H HA 0.533 5.084 4.556 -0.008 0.000 0.335 154 H C -1.727 173.480 175.328 -0.202 0.000 1.019 154 H CA -0.502 55.459 56.048 -0.144 0.000 1.213 154 H CB 0.980 30.704 29.762 -0.063 0.000 1.472 154 H HN 0.337 nan 8.280 nan 0.000 0.508 155 Y N 2.450 122.495 120.300 -0.426 0.000 2.387 155 Y HA 0.450 4.995 4.550 -0.008 0.000 0.330 155 Y C 0.137 175.870 175.900 -0.279 0.000 1.133 155 Y CA -0.628 57.362 58.100 -0.183 0.000 1.152 155 Y CB 1.473 40.026 38.460 0.156 0.000 1.215 155 Y HN 0.556 nan 8.280 nan 0.000 0.466 156 E N 1.299 121.590 120.200 0.151 0.000 2.343 156 E HA 0.816 5.161 4.350 -0.008 0.000 0.278 156 E C -1.535 175.179 176.600 0.189 0.000 0.910 156 E CA -1.182 55.314 56.400 0.161 0.000 0.757 156 E CB 2.502 32.245 29.700 0.072 0.000 1.218 156 E HN 0.642 nan 8.360 nan 0.000 0.435 157 A N 2.825 125.718 122.820 0.123 0.000 2.574 157 A HA 0.786 5.101 4.320 -0.008 0.000 0.297 157 A C -1.397 176.113 177.584 -0.124 0.000 1.062 157 A CA -0.606 51.342 52.037 -0.148 0.000 0.686 157 A CB 1.273 19.829 19.000 -0.740 0.000 1.285 157 A HN 0.522 nan 8.150 nan 0.000 0.403 158 I N 1.158 121.630 120.570 -0.162 0.000 2.534 158 I HA 0.455 4.620 4.170 -0.008 0.000 0.288 158 I C -0.176 175.855 176.117 -0.143 0.000 1.077 158 I CA -0.449 60.785 61.300 -0.110 0.000 1.051 158 I CB 2.147 40.117 38.000 -0.050 0.000 1.234 158 I HN 0.597 nan 8.210 nan 0.000 0.425 159 S N 2.922 118.547 115.700 -0.125 0.000 2.537 159 S HA 0.338 4.804 4.470 -0.008 0.000 0.301 159 S C 0.247 174.809 174.600 -0.063 0.000 1.092 159 S CA -0.464 57.668 58.200 -0.112 0.000 1.048 159 S CB 1.610 64.735 63.200 -0.124 0.000 1.053 159 S HN 0.573 nan 8.310 nan 0.000 0.501 160 D N 2.247 122.617 120.400 -0.051 0.000 2.317 160 D HA 0.205 4.840 4.640 -0.008 0.000 0.211 160 D C 0.032 176.319 176.300 -0.022 0.000 0.966 160 D CA 1.145 55.126 54.000 -0.030 0.000 0.876 160 D CB 0.263 41.048 40.800 -0.025 0.000 0.927 160 D HN 0.445 nan 8.370 nan 0.000 0.519 161 K N 0.289 120.672 120.400 -0.028 0.000 2.512 161 K HA 0.211 4.526 4.320 -0.008 0.000 0.263 161 K C -1.257 175.324 176.600 -0.032 0.000 0.966 161 K CA -0.879 55.395 56.287 -0.021 0.000 0.851 161 K CB 2.056 34.545 32.500 -0.018 0.000 1.395 161 K HN -0.223 nan 8.250 nan 0.000 0.440 162 D N 1.496 121.881 120.400 -0.026 0.000 2.493 162 D HA 0.081 4.716 4.640 -0.008 0.000 0.240 162 D C 0.147 176.405 176.300 -0.070 0.000 1.142 162 D CA 0.914 54.895 54.000 -0.031 0.000 0.872 162 D CB 1.252 42.043 40.800 -0.015 0.000 1.173 162 D HN 0.422 nan 8.370 nan 0.000 0.467 163 T N -0.286 114.240 114.554 -0.048 0.000 2.627 163 T HA 0.547 4.892 4.350 -0.008 0.000 0.294 163 T C -1.534 173.180 174.700 0.023 0.000 1.230 163 T CA -0.490 61.581 62.100 -0.048 0.000 1.084 163 T CB 0.662 69.523 68.868 -0.012 0.000 1.693 163 T HN 0.158 nan 8.240 nan 0.000 0.465 164 V N 0.284 120.263 119.914 0.108 0.000 2.823 164 V HA 0.984 5.099 4.120 -0.008 0.000 0.312 164 V C -1.401 174.842 176.094 0.249 0.000 1.072 164 V CA -0.866 61.525 62.300 0.152 0.000 0.937 164 V CB 1.645 33.548 31.823 0.133 0.000 1.013 164 V HN 0.792 nan 8.190 nan 0.000 0.430 165 F N 2.947 122.861 119.950 -0.059 0.000 2.670 165 F HA 0.699 5.220 4.527 -0.009 0.000 0.332 165 F C -0.803 174.850 175.800 -0.245 0.000 1.179 165 F CA -0.432 57.444 58.000 -0.208 0.000 1.076 165 F CB 2.028 40.809 39.000 -0.365 0.000 1.322 165 F HN 0.811 nan 8.300 nan 0.000 0.515 166 N N 6.658 124.954 118.700 -0.675 0.000 3.111 166 N HA 0.318 5.054 4.740 -0.008 0.000 0.200 166 N C -3.318 171.877 175.510 -0.525 0.000 1.464 166 N CA -1.114 51.670 53.050 -0.442 0.000 0.758 166 N CB 1.757 40.156 38.487 -0.146 0.000 1.548 166 N HN 0.149 nan 8.380 nan 0.000 0.595 167 P HA 0.452 nan 4.420 nan 0.000 0.282 167 P C -0.469 176.567 177.300 -0.440 0.000 1.287 167 P CA -0.163 62.589 63.100 -0.581 0.000 0.792 167 P CB 1.587 32.907 31.700 -0.633 0.000 1.163 168 T N -2.466 111.933 114.554 -0.259 0.000 2.749 168 T HA 0.593 4.938 4.350 -0.008 0.000 0.310 168 T C -1.198 173.548 174.700 0.077 0.000 1.496 168 T CA -0.579 61.442 62.100 -0.132 0.000 1.006 168 T CB 0.649 69.465 68.868 -0.086 0.000 1.457 168 T HN 0.486 nan 8.240 nan 0.000 0.497 169 G N 0.721 109.631 108.800 0.184 0.000 2.335 169 G HA2 0.448 4.403 3.960 -0.008 0.000 0.316 169 G HA3 0.448 4.403 3.960 -0.008 0.000 0.316 169 G C -0.134 174.857 174.900 0.151 0.000 1.129 169 G CA -0.151 45.098 45.100 0.247 0.000 0.899 169 G HN 0.753 nan 8.290 nan 0.000 0.448 170 H N 3.034 122.124 119.070 0.032 0.000 2.605 170 H HA 0.175 4.726 4.556 -0.008 0.000 0.308 170 H C 0.749 176.028 175.328 -0.082 0.000 1.080 170 H CA -0.231 55.775 56.048 -0.069 0.000 1.119 170 H CB 0.427 30.119 29.762 -0.117 0.000 1.479 170 H HN 0.291 nan 8.280 nan 0.000 0.537 171 V N 1.539 121.473 119.914 0.033 0.000 2.763 171 V HA -0.037 4.078 4.120 -0.008 0.000 0.306 171 V C -0.740 175.225 176.094 -0.216 0.000 1.059 171 V CA 0.230 62.491 62.300 -0.065 0.000 1.138 171 V CB 0.312 32.032 31.823 -0.173 0.000 0.940 171 V HN 0.244 nan 8.190 nan 0.000 0.489 172 Y N 6.073 126.267 120.300 -0.176 0.000 2.335 172 Y HA 0.538 5.083 4.550 -0.008 0.000 0.338 172 Y C -0.029 175.718 175.900 -0.255 0.000 0.977 172 Y CA -0.325 57.688 58.100 -0.146 0.000 1.114 172 Y CB 1.489 39.916 38.460 -0.056 0.000 1.182 172 Y HN 0.582 nan 8.280 nan 0.000 0.463 173 F N 2.319 122.381 119.950 0.186 0.000 2.377 173 F HA 0.397 4.919 4.527 -0.008 0.000 0.328 173 F C 0.362 176.223 175.800 0.102 0.000 1.094 173 F CA -0.467 57.636 58.000 0.173 0.000 1.093 173 F CB 1.101 40.254 39.000 0.254 0.000 1.214 173 F HN 0.436 nan 8.300 nan 0.000 0.518 174 N N 2.788 121.688 118.700 0.334 0.000 2.932 174 N HA 0.146 4.881 4.740 -0.008 0.000 0.242 174 N C -0.179 175.521 175.510 0.316 0.000 1.351 174 N CA -0.096 53.105 53.050 0.252 0.000 0.785 174 N CB 0.599 39.136 38.487 0.083 0.000 1.501 174 N HN 0.604 nan 8.380 nan 0.000 0.584 175 L N 0.898 122.424 121.223 0.506 0.000 2.549 175 L HA 0.023 4.358 4.340 -0.008 0.000 0.229 175 L C 1.525 178.442 176.870 0.079 0.000 1.158 175 L CA 0.418 55.364 54.840 0.177 0.000 0.842 175 L CB -0.167 41.855 42.059 -0.062 0.000 0.952 175 L HN 0.368 nan 8.230 nan 0.000 0.452 176 N N 0.961 119.765 118.700 0.174 0.000 2.459 176 N HA -0.086 4.649 4.740 -0.008 0.000 0.181 176 N C 1.632 177.191 175.510 0.081 0.000 1.046 176 N CA 1.161 54.274 53.050 0.105 0.000 0.904 176 N CB 0.123 38.698 38.487 0.147 0.000 0.964 176 N HN 0.457 nan 8.380 nan 0.000 0.444 177 G N 0.937 109.801 108.800 0.106 0.000 2.155 177 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.257 177 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.257 177 G C -0.333 174.651 174.900 0.140 0.000 0.983 177 G CA 0.600 45.770 45.100 0.117 0.000 0.676 177 G HN 0.501 nan 8.290 nan 0.000 0.528 178 D N -1.303 119.162 120.400 0.109 0.000 2.966 178 D HA 0.642 5.277 4.640 -0.008 0.000 0.222 178 D C 0.917 177.250 176.300 0.055 0.000 1.292 178 D CA 0.354 54.415 54.000 0.101 0.000 0.907 178 D CB 1.020 41.871 40.800 0.085 0.000 1.621 178 D HN 0.464 nan 8.370 nan 0.000 0.557 179 A N 2.310 125.145 122.820 0.024 0.000 2.067 179 A HA -0.069 4.246 4.320 -0.008 0.000 0.219 179 A C 1.714 179.298 177.584 -0.001 0.000 1.158 179 A CA 1.639 53.644 52.037 -0.054 0.000 0.661 179 A CB -0.354 18.564 19.000 -0.138 0.000 0.801 179 A HN 0.568 nan 8.150 nan 0.000 0.452 180 S N -0.523 115.200 115.700 0.039 0.000 2.607 180 S HA 0.060 4.525 4.470 -0.008 0.000 0.224 180 S C 0.273 174.896 174.600 0.039 0.000 0.969 180 S CA 0.106 58.331 58.200 0.043 0.000 0.927 180 S CB -0.132 63.098 63.200 0.051 0.000 0.772 180 S HN 0.608 nan 8.310 nan 0.000 0.533 181 E N 1.907 122.131 120.200 0.041 0.000 2.129 181 E HA 0.389 4.734 4.350 -0.008 0.000 0.268 181 E C -0.821 175.812 176.600 0.055 0.000 0.900 181 E CA -0.383 56.050 56.400 0.055 0.000 0.755 181 E CB 1.600 31.343 29.700 0.072 0.000 1.117 181 E HN 0.197 nan 8.360 nan 0.000 0.410 182 S N 1.476 117.209 115.700 0.055 0.000 2.558 182 S HA -0.045 4.420 4.470 -0.008 0.000 0.291 182 S C 1.198 175.846 174.600 0.080 0.000 1.306 182 S CA -0.383 57.850 58.200 0.054 0.000 1.056 182 S CB 0.569 63.810 63.200 0.069 0.000 0.836 182 S HN 0.473 nan 8.310 nan 0.000 0.504 183 V N 2.937 122.856 119.914 0.009 0.000 3.646 183 V HA 0.118 4.233 4.120 -0.008 0.000 0.277 183 V C 1.746 177.867 176.094 0.045 0.000 1.274 183 V CA 1.066 63.257 62.300 -0.182 0.000 1.164 183 V CB -1.207 30.307 31.823 -0.515 0.000 0.926 183 V HN 0.984 nan 8.190 nan 0.000 0.442 184 E N 3.143 123.470 120.200 0.211 0.000 2.273 184 E HA -0.306 4.039 4.350 -0.008 0.000 0.198 184 E C 1.568 178.290 176.600 0.203 0.000 1.002 184 E CA 1.852 58.425 56.400 0.288 0.000 0.828 184 E CB -0.578 29.318 29.700 0.326 0.000 0.747 184 E HN 0.786 nan 8.360 nan 0.000 0.491 185 N N 0.451 119.295 118.700 0.239 0.000 2.467 185 N HA -0.065 4.670 4.740 -0.008 0.000 0.184 185 N C -0.204 175.458 175.510 0.253 0.000 1.106 185 N CA 0.350 53.526 53.050 0.211 0.000 0.892 185 N CB -0.349 38.234 38.487 0.161 0.000 0.969 185 N HN 0.195 nan 8.380 nan 0.000 0.454 186 H N -0.184 118.907 119.070 0.035 0.000 2.547 186 H HA 0.638 5.189 4.556 -0.008 0.000 0.362 186 H C 0.749 176.074 175.328 -0.006 0.000 1.181 186 H CA -0.731 55.325 56.048 0.012 0.000 1.376 186 H CB 0.534 30.302 29.762 0.010 0.000 1.488 186 H HN 0.220 nan 8.280 nan 0.000 0.583 187 G N 0.480 109.355 108.800 0.126 0.000 2.371 187 G HA2 0.484 4.439 3.960 -0.008 0.000 0.326 187 G HA3 0.484 4.439 3.960 -0.008 0.000 0.326 187 G C -1.189 173.728 174.900 0.029 0.000 1.127 187 G CA -0.492 44.648 45.100 0.067 0.000 0.885 187 G HN 0.515 nan 8.290 nan 0.000 0.477 188 L N 1.344 122.566 121.223 -0.001 0.000 2.381 188 L HA 0.808 5.143 4.340 -0.008 0.000 0.268 188 L C -0.301 176.554 176.870 -0.026 0.000 0.997 188 L CA -1.011 53.759 54.840 -0.117 0.000 0.818 188 L CB 2.157 43.952 42.059 -0.441 0.000 1.310 188 L HN 0.523 nan 8.230 nan 0.000 0.416 189 R N 4.275 124.732 120.500 -0.071 0.000 2.513 189 R HA 0.722 5.057 4.340 -0.008 0.000 0.301 189 R C -2.132 174.115 176.300 -0.089 0.000 0.968 189 R CA -0.773 55.314 56.100 -0.021 0.000 0.872 189 R CB 1.587 31.863 30.300 -0.040 0.000 1.177 189 R HN 0.719 nan 8.270 nan 0.000 0.444 190 L N 3.612 124.815 121.223 -0.034 0.000 2.439 190 L HA 0.515 4.850 4.340 -0.008 0.000 0.270 190 L C -0.778 176.076 176.870 -0.027 0.000 0.972 190 L CA -0.053 54.736 54.840 -0.085 0.000 0.836 190 L CB 1.986 43.936 42.059 -0.183 0.000 1.255 190 L HN 0.761 nan 8.230 nan 0.000 0.404 191 A N 4.662 127.456 122.820 -0.044 0.000 3.077 191 A HA 0.746 5.061 4.320 -0.008 0.000 0.255 191 A C 0.197 177.796 177.584 0.025 0.000 1.728 191 A CA 0.429 52.456 52.037 -0.016 0.000 1.383 191 A CB -0.978 17.995 19.000 -0.044 0.000 1.097 191 A HN 0.980 nan 8.150 nan 0.000 0.634 192 A N -0.410 122.449 122.820 0.066 0.000 2.398 192 A HA 0.641 4.956 4.320 -0.008 0.000 0.301 192 A C 0.554 178.224 177.584 0.144 0.000 1.041 192 A CA -0.247 51.868 52.037 0.131 0.000 0.711 192 A CB 1.045 20.186 19.000 0.235 0.000 1.240 192 A HN 0.370 nan 8.150 nan 0.000 0.420 193 S N 0.677 116.450 115.700 0.122 0.000 2.524 193 S HA 0.206 4.671 4.470 -0.008 0.000 0.215 193 S C 0.658 175.331 174.600 0.122 0.000 0.986 193 S CA 0.261 58.520 58.200 0.098 0.000 0.911 193 S CB 0.101 63.337 63.200 0.060 0.000 0.805 193 S HN 0.712 nan 8.310 nan 0.000 0.501 194 R N 0.332 120.932 120.500 0.167 0.000 2.867 194 R HA 0.724 5.059 4.340 -0.008 0.000 0.268 194 R C -0.955 175.493 176.300 0.247 0.000 1.014 194 R CA -0.795 55.415 56.100 0.184 0.000 0.946 194 R CB 1.624 31.998 30.300 0.124 0.000 1.208 194 R HN 0.312 nan 8.270 nan 0.000 0.477 195 F N -1.970 117.913 119.950 -0.112 0.000 2.664 195 F HA 0.766 5.289 4.527 -0.007 0.000 0.317 195 F C -1.449 174.240 175.800 -0.186 0.000 1.108 195 F CA -1.423 56.391 58.000 -0.310 0.000 0.957 195 F CB 1.431 39.949 39.000 -0.803 0.000 1.365 195 F HN 0.125 nan 8.300 nan 0.000 0.475 196 V N 3.409 122.946 119.914 -0.629 0.000 2.313 196 V HA 0.391 4.506 4.120 -0.008 0.000 0.278 196 V C -2.222 173.430 176.094 -0.736 0.000 1.017 196 V CA -1.777 60.188 62.300 -0.559 0.000 0.823 196 V CB 0.943 32.607 31.823 -0.264 0.000 1.010 196 V HN 0.532 nan 8.190 nan 0.000 0.443 197 P HA 0.357 nan 4.420 nan 0.000 0.277 197 P C -0.764 176.412 177.300 -0.206 0.000 1.240 197 P CA -0.331 62.486 63.100 -0.472 0.000 0.798 197 P CB 1.113 32.609 31.700 -0.340 0.000 0.979 198 L N 1.875 123.043 121.223 -0.092 0.000 2.343 198 L HA 0.350 4.685 4.340 -0.008 0.000 0.275 198 L C 2.073 178.915 176.870 -0.046 0.000 1.056 198 L CA -0.645 54.138 54.840 -0.096 0.000 0.804 198 L CB 0.925 42.904 42.059 -0.134 0.000 1.203 198 L HN 0.445 nan 8.230 nan 0.000 0.440 199 K N 0.772 121.142 120.400 -0.050 0.000 2.026 199 K HA -0.128 4.187 4.320 -0.008 0.000 0.208 199 K C -0.124 176.471 176.600 -0.009 0.000 1.048 199 K CA 1.959 58.229 56.287 -0.029 0.000 0.929 199 K CB 0.273 32.754 32.500 -0.033 0.000 0.713 199 K HN 0.952 nan 8.250 nan 0.000 0.439 200 D N -3.124 117.270 120.400 -0.010 0.000 3.213 200 D HA -0.058 4.577 4.640 -0.008 0.000 0.357 200 D C 0.080 176.382 176.300 0.004 0.000 1.446 200 D CA -0.552 53.452 54.000 0.006 0.000 0.893 200 D CB -0.076 40.728 40.800 0.006 0.000 1.466 200 D HN -0.134 nan 8.370 nan 0.000 0.541 201 Q N -0.329 119.479 119.800 0.014 0.000 2.443 201 Q HA 0.026 4.361 4.340 -0.008 0.000 0.213 201 Q C 1.577 177.577 176.000 0.001 0.000 0.982 201 Q CA 2.090 57.903 55.803 0.017 0.000 0.894 201 Q CB -1.456 27.300 28.738 0.031 0.000 0.947 201 Q HN 0.697 nan 8.270 nan 0.000 0.480 202 T N -2.676 111.871 114.554 -0.012 0.000 3.088 202 T HA 0.057 4.402 4.350 -0.008 0.000 0.259 202 T C 0.323 174.995 174.700 -0.047 0.000 1.122 202 T CA 0.442 62.528 62.100 -0.023 0.000 1.095 202 T CB -0.184 68.671 68.868 -0.021 0.000 0.930 202 T HN 0.482 nan 8.240 nan 0.000 0.508 203 E N 0.425 120.592 120.200 -0.055 0.000 3.496 203 E HA -0.183 4.162 4.350 -0.008 0.000 0.300 203 E C 0.236 176.773 176.600 -0.106 0.000 0.877 203 E CA 0.610 56.954 56.400 -0.093 0.000 1.050 203 E CB -2.271 27.361 29.700 -0.115 0.000 1.532 203 E HN 0.904 nan 8.360 nan 0.000 0.447 204 I N -1.765 118.757 120.570 -0.080 0.000 2.945 204 I HA 0.308 4.473 4.170 -0.008 0.000 0.292 204 I C 1.210 177.275 176.117 -0.087 0.000 1.093 204 I CA -1.174 60.078 61.300 -0.079 0.000 1.336 204 I CB 0.532 38.497 38.000 -0.058 0.000 1.435 204 I HN -0.115 nan 8.210 nan 0.000 0.593 205 V N 2.071 121.932 119.914 -0.088 0.000 2.843 205 V HA 0.200 4.315 4.120 -0.008 0.000 0.305 205 V C 1.444 177.491 176.094 -0.079 0.000 1.065 205 V CA -0.272 61.969 62.300 -0.098 0.000 1.116 205 V CB 0.949 32.712 31.823 -0.099 0.000 0.968 205 V HN 0.989 nan 8.190 nan 0.000 0.487 206 R N 2.564 123.011 120.500 -0.087 0.000 2.092 206 R HA 0.096 4.432 4.340 -0.008 0.000 0.231 206 R C 1.580 177.846 176.300 -0.056 0.000 1.119 206 R CA 1.681 57.741 56.100 -0.066 0.000 0.970 206 R CB -0.212 30.045 30.300 -0.071 0.000 0.864 206 R HN 1.342 nan 8.270 nan 0.000 0.440 207 G N 0.384 109.145 108.800 -0.066 0.000 2.480 207 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.193 207 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.193 207 G C -0.494 174.375 174.900 -0.052 0.000 1.004 207 G CA 0.119 45.188 45.100 -0.050 0.000 0.696 207 G HN 0.540 nan 8.290 nan 0.000 0.478 208 D N 0.270 120.630 120.400 -0.066 0.000 2.414 208 D HA 0.667 5.302 4.640 -0.008 0.000 0.241 208 D C -0.236 176.010 176.300 -0.090 0.000 1.008 208 D CA -0.947 53.017 54.000 -0.061 0.000 1.001 208 D CB 1.624 42.399 40.800 -0.041 0.000 1.277 208 D HN 0.263 nan 8.370 nan 0.000 0.538 209 I N 0.338 120.873 120.570 -0.059 0.000 2.378 209 I HA 0.305 4.471 4.170 -0.008 0.000 0.291 209 I C -0.578 175.534 176.117 -0.008 0.000 0.992 209 I CA -1.080 60.188 61.300 -0.053 0.000 1.154 209 I CB 1.991 39.976 38.000 -0.024 0.000 1.315 209 I HN 0.062 nan 8.210 nan 0.000 0.448 210 V N 4.805 124.733 119.914 0.024 0.000 2.555 210 V HA 0.258 4.373 4.120 -0.008 0.000 0.302 210 V C -0.123 176.090 176.094 0.199 0.000 1.038 210 V CA -0.739 61.639 62.300 0.130 0.000 0.887 210 V CB 2.078 34.028 31.823 0.212 0.000 0.991 210 V HN 0.657 nan 8.190 nan 0.000 0.434 211 D N 3.554 124.026 120.400 0.121 0.000 2.348 211 D HA 0.209 4.845 4.640 -0.008 0.000 0.253 211 D C 0.723 177.061 176.300 0.063 0.000 1.161 211 D CA -0.058 53.994 54.000 0.086 0.000 0.876 211 D CB 1.397 42.226 40.800 0.049 0.000 1.160 211 D HN 0.624 nan 8.370 nan 0.000 0.459 212 I N 0.198 120.786 120.570 0.030 0.000 4.082 212 I HA 0.235 4.400 4.170 -0.008 0.000 0.337 212 I C 0.573 176.655 176.117 -0.057 0.000 1.352 212 I CA -0.659 60.604 61.300 -0.061 0.000 1.097 212 I CB 0.094 37.996 38.000 -0.163 0.000 1.048 212 I HN -0.060 nan 8.210 nan 0.000 0.393 213 K N 3.305 123.692 120.400 -0.022 0.000 2.530 213 K HA -0.024 4.291 4.320 -0.008 0.000 0.280 213 K C 0.188 176.756 176.600 -0.054 0.000 1.004 213 K CA 0.706 56.974 56.287 -0.032 0.000 1.071 213 K CB -0.081 32.411 32.500 -0.014 0.000 0.876 213 K HN 0.357 nan 8.250 nan 0.000 0.487 214 N N 0.574 119.229 118.700 -0.074 0.000 2.747 214 N HA -0.182 4.553 4.740 -0.008 0.000 0.249 214 N C -0.221 175.231 175.510 -0.097 0.000 1.107 214 N CA 1.605 54.605 53.050 -0.083 0.000 0.707 214 N CB -1.354 37.099 38.487 -0.058 0.000 1.054 214 N HN 0.847 nan 8.380 nan 0.000 0.555 215 T N -4.070 110.407 114.554 -0.129 0.000 2.807 215 T HA 0.386 4.731 4.350 -0.008 0.000 0.277 215 T C 0.745 175.325 174.700 -0.199 0.000 1.006 215 T CA -0.565 61.452 62.100 -0.139 0.000 1.006 215 T CB 1.631 70.417 68.868 -0.136 0.000 1.274 215 T HN -0.198 nan 8.240 nan 0.000 0.569 216 D N 0.096 120.385 120.400 -0.185 0.000 2.351 216 D HA 0.026 4.661 4.640 -0.008 0.000 0.216 216 D C 1.317 177.414 176.300 -0.338 0.000 0.968 216 D CA 0.745 54.607 54.000 -0.231 0.000 0.899 216 D CB -0.085 40.630 40.800 -0.141 0.000 0.907 216 D HN 0.433 nan 8.370 nan 0.000 0.514 217 L N 0.279 121.328 121.223 -0.290 0.000 2.818 217 L HA 0.140 4.475 4.340 -0.008 0.000 0.243 217 L C 0.401 177.144 176.870 -0.212 0.000 1.185 217 L CA -0.290 54.429 54.840 -0.201 0.000 0.988 217 L CB 0.412 42.369 42.059 -0.170 0.000 1.292 217 L HN -0.245 nan 8.230 nan 0.000 0.519 218 D N 0.077 120.249 120.400 -0.380 0.000 2.347 218 D HA 0.133 4.769 4.640 -0.008 0.000 0.235 218 D C -0.089 175.951 176.300 -0.434 0.000 1.149 218 D CA -0.187 53.663 54.000 -0.251 0.000 0.850 218 D CB 0.705 41.390 40.800 -0.191 0.000 1.061 218 D HN -0.003 nan 8.370 nan 0.000 0.487 219 F N 2.374 122.255 119.950 -0.114 0.000 2.791 219 F HA 0.321 4.843 4.527 -0.008 0.000 0.308 219 F C 1.985 177.723 175.800 -0.102 0.000 1.138 219 F CA -0.503 57.421 58.000 -0.127 0.000 1.294 219 F CB 0.368 39.262 39.000 -0.177 0.000 0.975 219 F HN 0.237 nan 8.300 nan 0.000 0.512 220 R N 0.059 120.576 120.500 0.028 0.000 2.152 220 R HA -0.094 4.241 4.340 -0.008 0.000 0.232 220 R C 0.826 177.124 176.300 -0.004 0.000 1.117 220 R CA 0.974 57.081 56.100 0.010 0.000 0.981 220 R CB 0.062 30.359 30.300 -0.006 0.000 0.870 220 R HN 0.323 nan 8.270 nan 0.000 0.451 221 Q N 0.910 120.700 119.800 -0.016 0.000 2.331 221 Q HA 0.087 4.422 4.340 -0.008 0.000 0.267 221 Q C -1.141 174.860 176.000 0.001 0.000 1.006 221 Q CA -0.381 55.410 55.803 -0.021 0.000 0.818 221 Q CB 1.814 30.526 28.738 -0.043 0.000 1.276 221 Q HN 0.071 nan 8.270 nan 0.000 0.450 222 E N 3.780 123.988 120.200 0.013 0.000 2.708 222 E HA -0.134 4.211 4.350 -0.008 0.000 0.260 222 E C -1.015 175.615 176.600 0.049 0.000 0.937 222 E CA 0.881 57.307 56.400 0.043 0.000 0.953 222 E CB 0.486 30.193 29.700 0.012 0.000 0.915 222 E HN 0.499 nan 8.360 nan 0.000 0.487 223 K N 3.302 123.780 120.400 0.131 0.000 2.556 223 K HA 0.209 4.524 4.320 -0.008 0.000 0.274 223 K C -1.148 175.550 176.600 0.163 0.000 0.966 223 K CA -0.925 55.421 56.287 0.097 0.000 0.865 223 K CB 1.135 33.608 32.500 -0.045 0.000 1.444 223 K HN 0.470 nan 8.250 nan 0.000 0.433 224 Q N 1.702 121.557 119.800 0.091 0.000 2.314 224 Q HA 0.169 4.504 4.340 -0.008 0.000 0.258 224 Q C 0.880 176.935 176.000 0.091 0.000 0.954 224 Q CA -0.181 55.673 55.803 0.085 0.000 0.890 224 Q CB 0.969 29.742 28.738 0.058 0.000 1.210 224 Q HN 0.642 nan 8.270 nan 0.000 0.410 225 L N 1.763 122.995 121.223 0.014 0.000 2.187 225 L HA -0.241 4.094 4.340 -0.008 0.000 0.213 225 L C 2.228 178.958 176.870 -0.232 0.000 1.100 225 L CA 1.198 55.916 54.840 -0.203 0.000 0.765 225 L CB -0.514 41.303 42.059 -0.404 0.000 0.904 225 L HN 0.728 nan 8.230 nan 0.000 0.437 226 S N -0.593 115.114 115.700 0.011 0.000 2.419 226 S HA -0.228 4.237 4.470 -0.008 0.000 0.235 226 S C 1.523 176.161 174.600 0.063 0.000 1.019 226 S CA 1.591 59.863 58.200 0.121 0.000 0.982 226 S CB -0.768 62.512 63.200 0.133 0.000 0.789 226 S HN 0.558 nan 8.310 nan 0.000 0.490 227 N N 2.291 120.990 118.700 -0.001 0.000 2.025 227 N HA -0.092 4.643 4.740 -0.008 0.000 0.194 227 N C 2.160 177.645 175.510 -0.041 0.000 1.044 227 N CA 1.202 54.233 53.050 -0.032 0.000 0.851 227 N CB -0.472 37.953 38.487 -0.103 0.000 1.036 227 N HN 0.560 nan 8.380 nan 0.000 0.422 228 A N 1.200 123.967 122.820 -0.088 0.000 1.883 228 A HA -0.131 4.184 4.320 -0.008 0.000 0.217 228 A C 1.934 179.511 177.584 -0.012 0.000 1.186 228 A CA 1.263 53.247 52.037 -0.088 0.000 0.624 228 A CB -1.105 17.852 19.000 -0.072 0.000 0.822 228 A HN 0.301 nan 8.150 nan 0.000 0.444 229 F N 0.205 120.170 119.950 0.025 0.000 2.216 229 F HA -0.166 4.356 4.527 -0.008 0.000 0.300 229 F C 1.968 177.814 175.800 0.077 0.000 1.085 229 F CA 0.803 58.821 58.000 0.030 0.000 1.326 229 F CB -0.113 38.891 39.000 0.006 0.000 1.027 229 F HN 0.251 nan 8.300 nan 0.000 0.497 230 N N 0.031 118.864 118.700 0.222 0.000 2.398 230 N HA -0.036 4.699 4.740 -0.008 0.000 0.188 230 N C 0.719 176.291 175.510 0.104 0.000 1.122 230 N CA 0.165 53.307 53.050 0.152 0.000 0.866 230 N CB 0.039 38.592 38.487 0.109 0.000 0.970 230 N HN 0.032 nan 8.380 nan 0.000 0.462 231 S N 1.700 117.455 115.700 0.092 0.000 2.576 231 S HA -0.001 4.464 4.470 -0.008 0.000 0.272 231 S C 1.010 175.651 174.600 0.069 0.000 1.352 231 S CA -0.215 58.017 58.200 0.054 0.000 1.021 231 S CB 0.442 63.652 63.200 0.017 0.000 0.887 231 S HN 0.451 nan 8.310 nan 0.000 0.542 232 N N 2.447 121.174 118.700 0.045 0.000 2.187 232 N HA 0.179 4.914 4.740 -0.008 0.000 0.212 232 N C -0.190 175.348 175.510 0.046 0.000 1.152 232 N CA -0.187 52.893 53.050 0.049 0.000 0.872 232 N CB -0.327 38.183 38.487 0.038 0.000 1.025 232 N HN 0.513 nan 8.380 nan 0.000 0.514 233 M N 1.141 120.764 119.600 0.038 0.000 2.251 233 M HA -0.035 4.440 4.480 -0.008 0.000 0.343 233 M C 1.496 177.838 176.300 0.070 0.000 1.245 233 M CA 0.110 55.433 55.300 0.037 0.000 1.061 233 M CB 0.675 33.280 32.600 0.008 0.000 1.723 233 M HN 0.306 nan 8.290 nan 0.000 0.449 234 E N 1.744 121.989 120.200 0.075 0.000 2.118 234 E HA -0.261 4.084 4.350 -0.008 0.000 0.195 234 E C 1.340 178.016 176.600 0.128 0.000 0.992 234 E CA 1.458 57.912 56.400 0.090 0.000 0.804 234 E CB -0.129 29.617 29.700 0.076 0.000 0.741 234 E HN 0.626 nan 8.360 nan 0.000 0.458 235 Q N 0.416 120.308 119.800 0.155 0.000 2.124 235 Q HA -0.086 4.249 4.340 -0.008 0.000 0.202 235 Q C 2.449 178.598 176.000 0.247 0.000 0.977 235 Q CA 1.555 57.498 55.803 0.233 0.000 0.850 235 Q CB -0.239 28.674 28.738 0.292 0.000 0.901 235 Q HN 0.370 nan 8.270 nan 0.000 0.429 236 V N 0.890 120.906 119.914 0.169 0.000 2.379 236 V HA -0.187 3.928 4.120 -0.008 0.000 0.245 236 V C 2.371 178.593 176.094 0.214 0.000 1.044 236 V CA 1.298 63.719 62.300 0.202 0.000 1.036 236 V CB -0.372 31.541 31.823 0.151 0.000 0.664 236 V HN 0.288 nan 8.190 nan 0.000 0.453 237 Q N -0.514 119.384 119.800 0.164 0.000 2.170 237 Q HA -0.158 4.177 4.340 -0.008 0.000 0.203 237 Q C 2.190 178.276 176.000 0.144 0.000 0.976 237 Q CA 1.394 57.283 55.803 0.143 0.000 0.858 237 Q CB -0.401 28.400 28.738 0.105 0.000 0.907 237 Q HN 0.582 nan 8.270 nan 0.000 0.433 238 L N 0.096 121.414 121.223 0.159 0.000 2.046 238 L HA -0.131 4.204 4.340 -0.008 0.000 0.208 238 L C 2.049 179.010 176.870 0.152 0.000 1.077 238 L CA 1.558 56.484 54.840 0.143 0.000 0.747 238 L CB -0.180 41.969 42.059 0.150 0.000 0.896 238 L HN 0.144 nan 8.230 nan 0.000 0.432 239 V N -4.479 115.560 119.914 0.207 0.000 3.643 239 V HA 0.239 4.354 4.120 -0.008 0.000 0.280 239 V C 0.698 176.943 176.094 0.251 0.000 1.351 239 V CA 0.122 62.552 62.300 0.216 0.000 1.073 239 V CB -0.635 31.325 31.823 0.228 0.000 0.863 239 V HN 0.528 nan 8.190 nan 0.000 0.436 240 K N 0.699 121.255 120.400 0.260 0.000 3.181 240 K HA -0.066 4.249 4.320 -0.008 0.000 0.269 240 K C 0.489 177.349 176.600 0.434 0.000 1.097 240 K CA 0.403 56.875 56.287 0.308 0.000 0.783 240 K CB -2.228 30.430 32.500 0.263 0.000 1.267 240 K HN 1.310 nan 8.250 nan 0.000 0.484 241 G N -0.270 108.774 108.800 0.407 0.000 2.366 241 G HA2 0.249 4.204 3.960 -0.008 0.000 0.190 241 G HA3 0.249 4.204 3.960 -0.008 0.000 0.190 241 G C -1.456 173.684 174.900 0.400 0.000 1.299 241 G CA -0.613 44.751 45.100 0.440 0.000 1.056 241 G HN 0.109 nan 8.290 nan 0.000 0.468 242 I N 0.770 121.555 120.570 0.358 0.000 2.569 242 I HA 0.631 4.796 4.170 -0.008 0.000 0.296 242 I C -1.225 175.172 176.117 0.466 0.000 1.028 242 I CA -0.478 61.074 61.300 0.419 0.000 1.082 242 I CB 2.327 40.493 38.000 0.277 0.000 1.264 242 I HN 0.435 nan 8.210 nan 0.000 0.429 243 D N 3.811 124.576 120.400 0.609 0.000 3.449 243 D HA 0.276 4.911 4.640 -0.008 0.000 0.262 243 D C -1.111 175.136 176.300 -0.088 0.000 1.343 243 D CA -0.300 53.877 54.000 0.295 0.000 0.787 243 D CB 0.235 41.154 40.800 0.199 0.000 1.412 243 D HN 0.555 nan 8.370 nan 0.000 0.652 244 H N -0.927 118.272 119.070 0.215 0.000 3.008 244 H HA 0.581 5.133 4.556 -0.008 0.000 0.354 244 H C -2.492 172.880 175.328 0.074 0.000 1.252 244 H CA -1.412 54.684 56.048 0.081 0.000 1.117 244 H CB 2.042 31.855 29.762 0.085 0.000 1.857 244 H HN -0.076 nan 8.280 nan 0.000 0.547 245 P HA 0.249 nan 4.420 nan 0.000 0.288 245 P C -1.131 176.130 177.300 -0.066 0.000 1.267 245 P CA -0.262 62.877 63.100 0.065 0.000 0.815 245 P CB 0.720 32.419 31.700 -0.002 0.000 0.989 246 F N 1.443 121.492 119.950 0.164 0.000 2.507 246 F HA 0.385 4.907 4.527 -0.008 0.000 0.325 246 F C 0.271 176.141 175.800 0.116 0.000 1.116 246 F CA -0.770 57.336 58.000 0.177 0.000 0.930 246 F CB 1.376 40.467 39.000 0.152 0.000 1.146 246 F HN -0.047 nan 8.300 nan 0.000 0.447 247 L N 5.128 126.495 121.223 0.240 0.000 2.260 247 L HA 0.359 4.694 4.340 -0.008 0.000 0.289 247 L C -0.239 176.720 176.870 0.148 0.000 1.057 247 L CA -0.575 54.357 54.840 0.153 0.000 0.811 247 L CB 0.515 42.633 42.059 0.098 0.000 1.184 247 L HN 0.468 nan 8.230 nan 0.000 0.429 248 L N 3.301 124.591 121.223 0.112 0.000 2.490 248 L HA 0.012 4.347 4.340 -0.008 0.000 0.274 248 L C 1.126 178.031 176.870 0.059 0.000 1.201 248 L CA -0.267 54.619 54.840 0.078 0.000 0.869 248 L CB 0.577 42.663 42.059 0.046 0.000 1.123 248 L HN 0.616 nan 8.230 nan 0.000 0.484 249 D N 1.157 121.586 120.400 0.048 0.000 2.117 249 D HA -0.079 4.556 4.640 -0.008 0.000 0.198 249 D C 0.403 176.718 176.300 0.024 0.000 0.982 249 D CA 1.524 55.546 54.000 0.036 0.000 0.828 249 D CB 0.224 41.041 40.800 0.029 0.000 0.967 249 D HN 0.555 nan 8.370 nan 0.000 0.464 250 Q N -0.012 119.797 119.800 0.016 0.000 2.337 250 Q HA 0.449 4.784 4.340 -0.008 0.000 0.270 250 Q C -1.159 174.848 176.000 0.012 0.000 1.043 250 Q CA -0.750 55.061 55.803 0.013 0.000 0.794 250 Q CB 2.593 31.336 28.738 0.008 0.000 1.281 250 Q HN -0.057 nan 8.270 nan 0.000 0.446 251 L N 1.367 122.599 121.223 0.015 0.000 2.357 251 L HA 0.851 5.186 4.340 -0.008 0.000 0.273 251 L C 0.422 177.303 176.870 0.018 0.000 1.080 251 L CA 0.468 55.317 54.840 0.016 0.000 0.803 251 L CB 1.664 43.732 42.059 0.015 0.000 1.174 251 L HN 0.777 nan 8.230 nan 0.000 0.443 252 G N 1.679 110.493 108.800 0.023 0.000 2.397 252 G HA2 0.062 4.017 3.960 -0.008 0.000 0.453 252 G HA3 0.062 4.017 3.960 -0.008 0.000 0.453 252 G C -0.341 174.593 174.900 0.057 0.000 1.579 252 G CA -0.779 44.340 45.100 0.032 0.000 0.906 252 G HN 0.481 nan 8.290 nan 0.000 0.675 253 L N 1.130 122.388 121.223 0.059 0.000 2.362 253 L HA 0.092 4.427 4.340 -0.008 0.000 0.219 253 L C 2.442 179.406 176.870 0.157 0.000 1.134 253 L CA 2.652 57.547 54.840 0.092 0.000 0.807 253 L CB -0.270 41.812 42.059 0.037 0.000 0.927 253 L HN 0.753 nan 8.230 nan 0.000 0.447 254 D N -1.415 119.056 120.400 0.117 0.000 2.347 254 D HA -0.114 4.521 4.640 -0.008 0.000 0.213 254 D C 0.989 177.447 176.300 0.263 0.000 0.985 254 D CA 0.274 54.353 54.000 0.131 0.000 0.879 254 D CB -0.186 40.647 40.800 0.055 0.000 0.919 254 D HN 0.210 nan 8.370 nan 0.000 0.526 255 K N 1.360 121.895 120.400 0.226 0.000 2.143 255 K HA 0.078 4.393 4.320 -0.008 0.000 0.272 255 K C -0.373 176.194 176.600 -0.055 0.000 1.001 255 K CA -0.448 55.914 56.287 0.124 0.000 0.915 255 K CB 1.445 33.963 32.500 0.030 0.000 1.047 255 K HN 0.019 nan 8.250 nan 0.000 0.458 256 E N 4.180 124.243 120.200 -0.229 0.000 2.217 256 E HA -0.022 4.323 4.350 -0.008 0.000 0.279 256 E C 0.164 176.489 176.600 -0.458 0.000 1.068 256 E CA -0.165 55.772 56.400 -0.771 0.000 0.882 256 E CB 0.831 30.230 29.700 -0.501 0.000 1.039 256 E HN 0.481 nan 8.360 nan 0.000 0.418 257 Q N 2.460 121.958 119.800 -0.504 0.000 2.302 257 Q HA 0.194 4.529 4.340 -0.008 0.000 0.202 257 Q C 0.011 175.852 176.000 -0.266 0.000 0.936 257 Q CA 0.703 56.335 55.803 -0.285 0.000 0.886 257 Q CB 1.005 29.616 28.738 -0.211 0.000 0.986 257 Q HN 0.569 nan 8.270 nan 0.000 0.487 258 A N 0.451 123.050 122.820 -0.369 0.000 2.612 258 A HA 0.731 5.046 4.320 -0.008 0.000 0.293 258 A C -1.338 176.009 177.584 -0.395 0.000 1.075 258 A CA -0.689 51.142 52.037 -0.344 0.000 0.680 258 A CB 1.851 20.613 19.000 -0.397 0.000 1.279 258 A HN 0.066 nan 8.150 nan 0.000 0.411 259 R N 0.848 121.155 120.500 -0.320 0.000 2.515 259 R HA 0.559 4.894 4.340 -0.008 0.000 0.278 259 R C -2.497 173.684 176.300 -0.197 0.000 1.107 259 R CA -0.610 55.335 56.100 -0.259 0.000 0.945 259 R CB 1.442 31.641 30.300 -0.167 0.000 1.219 259 R HN 0.769 nan 8.270 nan 0.000 0.434 260 L N 3.136 124.242 121.223 -0.195 0.000 2.313 260 L HA 0.587 4.922 4.340 -0.008 0.000 0.283 260 L C -1.224 175.621 176.870 -0.043 0.000 1.013 260 L CA 0.184 54.986 54.840 -0.063 0.000 0.816 260 L CB 2.182 44.223 42.059 -0.030 0.000 1.236 260 L HN 0.659 nan 8.230 nan 0.000 0.419 261 T N 5.535 120.087 114.554 -0.004 0.000 2.893 261 T HA 0.675 5.020 4.350 -0.008 0.000 0.293 261 T C -1.576 173.070 174.700 -0.090 0.000 1.027 261 T CA -0.355 61.720 62.100 -0.042 0.000 0.988 261 T CB 1.639 70.485 68.868 -0.037 0.000 1.043 261 T HN 0.466 nan 8.240 nan 0.000 0.461 262 L N 3.783 124.910 121.223 -0.159 0.000 2.555 262 L HA 0.446 4.781 4.340 -0.008 0.000 0.264 262 L C -0.331 176.452 176.870 -0.146 0.000 0.972 262 L CA 0.189 54.884 54.840 -0.241 0.000 0.876 262 L CB 0.422 42.162 42.059 -0.533 0.000 1.216 262 L HN 0.721 nan 8.230 nan 0.000 0.415 263 D N 1.937 122.278 120.400 -0.098 0.000 3.798 263 D HA -0.288 4.347 4.640 -0.008 0.000 0.150 263 D C 0.214 176.482 176.300 -0.054 0.000 0.953 263 D CA 1.661 55.622 54.000 -0.066 0.000 1.089 263 D CB -0.177 40.585 40.800 -0.064 0.000 0.535 263 D HN 0.691 nan 8.370 nan 0.000 0.563 264 D N 0.210 120.582 120.400 -0.047 0.000 2.363 264 D HA 0.096 4.731 4.640 -0.008 0.000 0.220 264 D C -0.067 176.215 176.300 -0.031 0.000 0.994 264 D CA 0.934 54.914 54.000 -0.034 0.000 0.890 264 D CB 0.180 40.963 40.800 -0.029 0.000 0.906 264 D HN 0.086 nan 8.370 nan 0.000 0.530 265 T N -0.284 114.239 114.554 -0.051 0.000 2.771 265 T HA 0.543 4.888 4.350 -0.008 0.000 0.281 265 T C -0.228 174.439 174.700 -0.054 0.000 0.982 265 T CA -0.759 61.308 62.100 -0.055 0.000 0.978 265 T CB 1.599 70.417 68.868 -0.083 0.000 0.930 265 T HN -0.020 nan 8.240 nan 0.000 0.447 266 S N 2.979 118.670 115.700 -0.015 0.000 2.546 266 S HA 0.778 5.243 4.470 -0.008 0.000 0.274 266 S C -1.346 173.267 174.600 0.023 0.000 1.121 266 S CA -0.971 57.228 58.200 -0.001 0.000 0.887 266 S CB 1.289 64.499 63.200 0.018 0.000 1.094 266 S HN 0.451 nan 8.310 nan 0.000 0.474 267 I N 2.610 123.147 120.570 -0.054 0.000 2.418 267 I HA 0.437 4.602 4.170 -0.008 0.000 0.287 267 I C -0.182 175.879 176.117 -0.092 0.000 1.008 267 I CA -0.454 60.791 61.300 -0.091 0.000 1.104 267 I CB 1.385 39.180 38.000 -0.342 0.000 1.264 267 I HN 0.728 nan 8.210 nan 0.000 0.438 268 S N 5.026 120.762 115.700 0.060 0.000 2.525 268 S HA 0.712 5.177 4.470 -0.008 0.000 0.290 268 S C -0.095 174.434 174.600 -0.119 0.000 1.152 268 S CA -0.650 57.530 58.200 -0.032 0.000 1.072 268 S CB 2.473 65.780 63.200 0.179 0.000 1.027 268 S HN 0.333 nan 8.310 nan 0.000 0.500 269 V N 3.456 123.108 119.914 -0.436 0.000 2.448 269 V HA 0.570 4.685 4.120 -0.008 0.000 0.295 269 V C -1.190 174.513 176.094 -0.651 0.000 1.025 269 V CA -0.549 61.465 62.300 -0.476 0.000 0.859 269 V CB 0.665 32.168 31.823 -0.533 0.000 0.988 269 V HN 0.767 nan 8.190 nan 0.000 0.431 270 F N 2.078 121.873 119.950 -0.259 0.000 2.551 270 F HA 0.822 5.344 4.527 -0.008 0.000 0.316 270 F C 0.299 175.988 175.800 -0.184 0.000 1.089 270 F CA -0.479 57.420 58.000 -0.168 0.000 0.915 270 F CB 2.468 41.401 39.000 -0.111 0.000 1.186 270 F HN 0.474 nan 8.300 nan 0.000 0.456 271 T N -0.013 114.571 114.554 0.050 0.000 2.830 271 T HA 0.264 4.609 4.350 -0.008 0.000 0.322 271 T C -0.732 173.985 174.700 0.028 0.000 1.501 271 T CA -0.655 61.452 62.100 0.012 0.000 1.036 271 T CB 1.212 70.060 68.868 -0.034 0.000 1.379 271 T HN 0.669 nan 8.240 nan 0.000 0.493 272 D N 1.079 121.492 120.400 0.023 0.000 2.349 272 D HA 0.136 4.771 4.640 -0.008 0.000 0.214 272 D C 0.449 176.750 176.300 0.003 0.000 1.063 272 D CA 0.009 54.019 54.000 0.015 0.000 0.847 272 D CB 0.256 41.063 40.800 0.011 0.000 0.933 272 D HN 0.265 nan 8.370 nan 0.000 0.513 273 Q N 0.935 120.736 119.800 0.002 0.000 2.368 273 Q HA 0.205 4.540 4.340 -0.008 0.000 0.237 273 Q C -1.579 174.429 176.000 0.013 0.000 0.987 273 Q CA -1.542 54.262 55.803 0.002 0.000 0.896 273 Q CB 1.096 29.833 28.738 -0.001 0.000 1.241 273 Q HN 0.087 nan 8.270 nan 0.000 0.485 274 P HA -0.015 nan 4.420 nan 0.000 0.235 274 P C 0.072 177.400 177.300 0.047 0.000 1.177 274 P CA 0.609 63.727 63.100 0.030 0.000 0.785 274 P CB 0.636 32.353 31.700 0.028 0.000 0.885 275 S N -0.785 114.946 115.700 0.052 0.000 2.661 275 S HA 0.678 5.143 4.470 -0.008 0.000 0.285 275 S C -1.145 173.516 174.600 0.103 0.000 1.138 275 S CA -0.840 57.412 58.200 0.086 0.000 0.855 275 S CB 1.453 64.703 63.200 0.083 0.000 1.136 275 S HN -0.127 nan 8.310 nan 0.000 0.484 276 I N 1.909 122.579 120.570 0.167 0.000 2.478 276 I HA 0.379 4.544 4.170 -0.008 0.000 0.287 276 I C -1.178 175.095 176.117 0.260 0.000 1.042 276 I CA -0.971 60.443 61.300 0.190 0.000 1.067 276 I CB 2.204 40.322 38.000 0.197 0.000 1.233 276 I HN 0.463 nan 8.210 nan 0.000 0.431 277 V N 7.352 127.376 119.914 0.183 0.000 2.364 277 V HA 0.405 4.521 4.120 -0.008 0.000 0.272 277 V C 0.182 176.360 176.094 0.139 0.000 1.036 277 V CA -0.244 62.163 62.300 0.178 0.000 0.880 277 V CB 1.294 33.166 31.823 0.082 0.000 0.991 277 V HN 0.460 nan 8.190 nan 0.000 0.460 278 I N 5.838 126.546 120.570 0.229 0.000 2.378 278 I HA 0.455 4.620 4.170 -0.008 0.000 0.291 278 I C -0.850 175.378 176.117 0.184 0.000 0.992 278 I CA -0.382 60.965 61.300 0.078 0.000 1.154 278 I CB 1.520 39.520 38.000 -0.000 0.000 1.315 278 I HN 0.512 nan 8.210 nan 0.000 0.448 279 F N 5.337 125.215 119.950 -0.120 0.000 2.529 279 F HA 0.392 4.915 4.527 -0.007 0.000 0.320 279 F C 0.578 176.346 175.800 -0.053 0.000 1.118 279 F CA -0.876 57.089 58.000 -0.059 0.000 0.915 279 F CB 1.846 40.805 39.000 -0.067 0.000 1.161 279 F HN 0.428 nan 8.300 nan 0.000 0.445 280 T N 3.032 117.230 114.554 -0.594 0.000 3.258 280 T HA 0.513 4.858 4.350 -0.008 0.000 0.259 280 T C 0.561 174.811 174.700 -0.751 0.000 0.963 280 T CA -0.008 61.797 62.100 -0.493 0.000 0.919 280 T CB -0.516 68.300 68.868 -0.087 0.000 1.110 280 T HN 1.625 nan 8.240 nan 0.000 0.550 281 A N 1.874 123.802 122.820 -1.487 0.000 2.312 281 A HA -0.171 4.144 4.320 -0.008 0.000 0.286 281 A C 0.603 177.558 177.584 -1.048 0.000 1.425 281 A CA 0.285 51.540 52.037 -1.303 0.000 0.748 281 A CB -2.233 16.509 19.000 -0.430 0.000 1.126 281 A HN 0.711 nan 8.150 nan 0.000 0.368 282 N N 0.506 118.629 118.700 -0.962 0.000 3.210 282 N HA 0.253 4.988 4.740 -0.008 0.000 0.314 282 N C 0.318 175.770 175.510 -0.098 0.000 1.291 282 N CA 0.229 53.012 53.050 -0.445 0.000 1.202 282 N CB -0.512 37.966 38.487 -0.014 0.000 1.475 282 N HN 0.693 nan 8.380 nan 0.000 0.554 283 F N -0.001 120.065 119.950 0.194 0.000 2.811 283 F HA 0.128 4.649 4.527 -0.009 0.000 0.301 283 F C 2.095 178.005 175.800 0.182 0.000 1.151 283 F CA -0.074 58.052 58.000 0.209 0.000 1.412 283 F CB -0.032 39.057 39.000 0.148 0.000 1.113 283 F HN 0.274 nan 8.300 nan 0.000 0.579 284 G N 1.121 110.173 108.800 0.420 0.000 2.629 284 G HA2 -0.403 3.552 3.960 -0.008 0.000 0.313 284 G HA3 -0.403 3.552 3.960 -0.008 0.000 0.313 284 G C 0.606 175.548 174.900 0.069 0.000 1.217 284 G CA 0.812 45.926 45.100 0.023 0.000 0.994 284 G HN 0.275 nan 8.290 nan 0.000 0.549 285 D N 0.948 121.372 120.400 0.040 0.000 2.340 285 D HA 0.213 4.848 4.640 -0.008 0.000 0.220 285 D C 2.390 178.725 176.300 0.058 0.000 1.039 285 D CA 0.193 54.215 54.000 0.036 0.000 0.866 285 D CB 0.044 40.850 40.800 0.009 0.000 0.913 285 D HN 0.348 nan 8.370 nan 0.000 0.523 286 L N 0.746 122.029 121.223 0.101 0.000 2.011 286 L HA -0.274 4.061 4.340 -0.008 0.000 0.225 286 L C 1.395 178.280 176.870 0.025 0.000 1.084 286 L CA 2.215 57.091 54.840 0.061 0.000 0.791 286 L CB -0.551 41.546 42.059 0.063 0.000 0.898 286 L HN 0.368 nan 8.230 nan 0.000 0.440 287 G N -0.626 108.202 108.800 0.046 0.000 2.160 287 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.244 287 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.244 287 G C 0.272 175.182 174.900 0.017 0.000 1.022 287 G CA 0.446 45.568 45.100 0.035 0.000 0.741 287 G HN 0.412 nan 8.290 nan 0.000 0.508 288 T N 0.765 115.320 114.554 0.002 0.000 2.933 288 T HA 0.277 4.622 4.350 -0.008 0.000 0.306 288 T C 1.059 175.780 174.700 0.035 0.000 1.045 288 T CA 0.292 62.371 62.100 -0.034 0.000 1.143 288 T CB 0.711 69.552 68.868 -0.045 0.000 1.003 288 T HN 0.348 nan 8.240 nan 0.000 0.540 289 L N 4.029 125.201 121.223 -0.084 0.000 2.281 289 L HA 0.329 4.664 4.340 -0.008 0.000 0.285 289 L C -0.730 176.078 176.870 -0.104 0.000 1.074 289 L CA -0.481 54.334 54.840 -0.041 0.000 0.817 289 L CB 0.257 42.262 42.059 -0.090 0.000 1.168 289 L HN 0.670 nan 8.230 nan 0.000 0.434 290 Y N 2.966 123.264 120.300 -0.004 0.000 2.388 290 Y HA 0.305 4.850 4.550 -0.008 0.000 0.328 290 Y C 0.173 176.013 175.900 -0.099 0.000 0.963 290 Y CA -0.776 57.244 58.100 -0.133 0.000 1.240 290 Y CB 0.497 38.789 38.460 -0.280 0.000 1.118 290 Y HN 0.505 nan 8.280 nan 0.000 0.484 291 H N 2.972 122.131 119.070 0.149 0.000 2.826 291 H HA -0.189 4.362 4.556 -0.008 0.000 0.306 291 H C 0.379 175.754 175.328 0.079 0.000 1.235 291 H CA 0.946 57.053 56.048 0.098 0.000 1.150 291 H CB -1.157 28.665 29.762 0.100 0.000 1.409 291 H HN 0.879 nan 8.280 nan 0.000 0.420 292 E N -2.612 117.664 120.200 0.126 0.000 4.086 292 E HA -0.177 4.169 4.350 -0.008 0.000 0.363 292 E C 0.205 176.856 176.600 0.084 0.000 0.616 292 E CA 1.255 57.704 56.400 0.081 0.000 1.293 292 E CB -0.699 29.046 29.700 0.075 0.000 1.747 292 E HN 0.584 nan 8.360 nan 0.000 0.405 293 K N 1.677 122.152 120.400 0.124 0.000 2.227 293 K HA 0.324 4.639 4.320 -0.008 0.000 0.280 293 K C 0.427 177.094 176.600 0.112 0.000 1.041 293 K CA -0.447 55.907 56.287 0.112 0.000 0.905 293 K CB 1.615 34.192 32.500 0.127 0.000 1.068 293 K HN -0.015 nan 8.250 nan 0.000 0.470 294 K N 3.012 123.459 120.400 0.077 0.000 2.383 294 K HA -0.050 4.265 4.320 -0.008 0.000 0.286 294 K C 0.077 176.731 176.600 0.089 0.000 1.051 294 K CA -0.015 56.316 56.287 0.072 0.000 0.974 294 K CB 0.581 33.106 32.500 0.043 0.000 0.968 294 K HN 0.456 nan 8.250 nan 0.000 0.475 295 Q N 3.430 123.305 119.800 0.124 0.000 2.352 295 Q HA 0.149 4.484 4.340 -0.008 0.000 0.260 295 Q C -0.518 175.530 176.000 0.080 0.000 0.976 295 Q CA -0.689 55.175 55.803 0.101 0.000 0.881 295 Q CB 0.961 29.781 28.738 0.138 0.000 1.235 295 Q HN 0.524 nan 8.270 nan 0.000 0.419 296 V N 1.417 121.361 119.914 0.050 0.000 2.713 296 V HA 0.323 4.438 4.120 -0.008 0.000 0.307 296 V C -0.271 175.851 176.094 0.046 0.000 1.052 296 V CA -0.896 61.434 62.300 0.050 0.000 0.967 296 V CB 1.275 33.114 31.823 0.027 0.000 1.019 296 V HN 0.958 nan 8.190 nan 0.000 0.459 297 H N 2.971 121.984 119.070 -0.096 0.000 3.094 297 H HA 0.136 4.687 4.556 -0.008 0.000 0.320 297 H C 0.751 175.885 175.328 -0.323 0.000 1.000 297 H CA 1.915 57.811 56.048 -0.252 0.000 1.413 297 H CB -0.538 28.996 29.762 -0.381 0.000 1.405 297 H HN 1.051 nan 8.280 nan 0.000 0.586 298 H N 0.341 119.030 119.070 -0.635 0.000 3.257 298 H HA -0.154 4.397 4.556 -0.008 0.000 0.222 298 H C 1.398 176.549 175.328 -0.294 0.000 1.143 298 H CA 0.216 55.910 56.048 -0.589 0.000 1.152 298 H CB -1.346 27.913 29.762 -0.839 0.000 1.188 298 H HN 0.805 nan 8.280 nan 0.000 0.315 299 G N 0.775 109.514 108.800 -0.102 0.000 3.234 299 G HA2 0.431 4.386 3.960 -0.008 0.000 0.221 299 G HA3 0.431 4.386 3.960 -0.008 0.000 0.221 299 G C 0.660 175.479 174.900 -0.135 0.000 1.229 299 G CA 0.638 45.685 45.100 -0.088 0.000 0.909 299 G HN 0.661 nan 8.290 nan 0.000 0.510 300 G N -0.912 107.816 108.800 -0.121 0.000 2.387 300 G HA2 0.444 4.399 3.960 -0.008 0.000 0.294 300 G HA3 0.444 4.399 3.960 -0.008 0.000 0.294 300 G C -1.882 173.020 174.900 0.003 0.000 1.509 300 G CA -0.732 44.341 45.100 -0.046 0.000 0.806 300 G HN 0.486 nan 8.290 nan 0.000 0.546 301 I N 0.789 121.398 120.570 0.065 0.000 2.656 301 I HA 0.723 4.888 4.170 -0.008 0.000 0.292 301 I C 0.150 176.148 176.117 -0.198 0.000 1.144 301 I CA -0.587 60.637 61.300 -0.126 0.000 1.038 301 I CB 2.409 40.248 38.000 -0.268 0.000 1.244 301 I HN 0.890 nan 8.210 nan 0.000 0.420 302 T N 2.631 116.938 114.554 -0.411 0.000 2.948 302 T HA 0.625 4.970 4.350 -0.008 0.000 0.285 302 T C -0.717 173.583 174.700 -0.667 0.000 1.019 302 T CA -0.414 61.413 62.100 -0.454 0.000 1.013 302 T CB 1.448 69.993 68.868 -0.538 0.000 1.117 302 T HN 0.356 nan 8.240 nan 0.000 0.533 303 F N 0.245 120.255 119.950 0.100 0.000 2.872 303 F HA 0.336 4.858 4.527 -0.008 0.000 0.365 303 F C 0.026 175.910 175.800 0.140 0.000 1.296 303 F CA -0.859 57.236 58.000 0.158 0.000 1.199 303 F CB 1.069 40.265 39.000 0.326 0.000 1.687 303 F HN 0.587 nan 8.300 nan 0.000 0.604 304 E N 1.739 122.015 120.200 0.127 0.000 2.052 304 E HA 0.258 4.603 4.350 -0.008 0.000 0.283 304 E C -0.708 175.952 176.600 0.099 0.000 1.071 304 E CA -0.366 56.078 56.400 0.074 0.000 0.851 304 E CB 0.637 30.305 29.700 -0.053 0.000 1.066 304 E HN 0.372 nan 8.360 nan 0.000 0.396 305 C N 4.541 123.905 119.300 0.106 0.000 2.415 305 C HA 0.307 4.762 4.460 -0.008 0.000 0.369 305 C C 0.299 175.289 174.990 0.001 0.000 1.279 305 C CA -0.325 58.727 59.018 0.057 0.000 1.886 305 C CB -1.223 26.535 27.740 0.031 0.000 2.468 305 C HN 0.834 nan 8.230 nan 0.000 0.553 306 Q N 1.486 121.288 119.800 0.002 0.000 2.894 306 Q HA 0.510 4.845 4.340 -0.008 0.000 0.328 306 Q C -1.802 174.200 176.000 0.003 0.000 0.807 306 Q CA -0.867 54.920 55.803 -0.026 0.000 0.831 306 Q CB 0.716 29.424 28.738 -0.050 0.000 1.389 306 Q HN 0.257 nan 8.270 nan 0.000 0.489 307 V N 1.697 121.613 119.914 0.004 0.000 2.649 307 V HA 0.259 4.374 4.120 -0.008 0.000 0.292 307 V C 0.338 176.438 176.094 0.010 0.000 1.055 307 V CA 0.050 62.360 62.300 0.017 0.000 1.023 307 V CB 1.430 33.269 31.823 0.027 0.000 0.992 307 V HN 0.722 nan 8.190 nan 0.000 0.480 308 S N 6.463 122.171 115.700 0.014 0.000 2.563 308 S HA 0.171 4.636 4.470 -0.008 0.000 0.284 308 S C -2.075 172.518 174.600 -0.011 0.000 1.331 308 S CA -0.776 57.427 58.200 0.005 0.000 1.047 308 S CB 0.564 63.763 63.200 -0.001 0.000 0.859 308 S HN 0.626 nan 8.310 nan 0.000 0.514 309 P HA 0.337 nan 4.420 nan 0.000 0.274 309 P C 0.708 177.982 177.300 -0.043 0.000 1.246 309 P CA 0.382 63.462 63.100 -0.034 0.000 0.795 309 P CB 0.263 31.931 31.700 -0.052 0.000 1.006 310 G N 0.232 109.008 108.800 -0.040 0.000 2.159 310 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.227 310 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.227 310 G C 1.074 175.956 174.900 -0.029 0.000 0.986 310 G CA 0.481 45.555 45.100 -0.043 0.000 0.651 310 G HN 0.605 nan 8.290 nan 0.000 0.523 311 S N 0.021 115.711 115.700 -0.017 0.000 2.442 311 S HA -0.043 4.422 4.470 -0.008 0.000 0.236 311 S C 1.720 176.318 174.600 -0.004 0.000 1.007 311 S CA 1.813 60.008 58.200 -0.007 0.000 0.965 311 S CB -0.114 63.089 63.200 0.004 0.000 0.773 311 S HN 0.494 nan 8.310 nan 0.000 0.504 312 E N 1.271 121.467 120.200 -0.006 0.000 2.153 312 E HA -0.092 4.253 4.350 -0.008 0.000 0.194 312 E C 2.096 178.691 176.600 -0.008 0.000 0.988 312 E CA 1.365 57.762 56.400 -0.004 0.000 0.811 312 E CB -0.232 29.465 29.700 -0.005 0.000 0.746 312 E HN 0.559 nan 8.360 nan 0.000 0.466 313 Q N -0.866 118.924 119.800 -0.016 0.000 2.392 313 Q HA 0.298 4.633 4.340 -0.008 0.000 0.219 313 Q C -0.032 175.958 176.000 -0.018 0.000 0.895 313 Q CA 0.414 56.207 55.803 -0.018 0.000 0.929 313 Q CB 1.008 29.730 28.738 -0.026 0.000 1.077 313 Q HN 0.192 nan 8.270 nan 0.000 0.532 314 I N 1.348 121.907 120.570 -0.019 0.000 2.668 314 I HA 0.222 4.387 4.170 -0.008 0.000 0.276 314 I C -1.968 174.143 176.117 -0.010 0.000 1.139 314 I CA -1.739 59.550 61.300 -0.018 0.000 1.133 314 I CB 1.626 39.608 38.000 -0.029 0.000 1.327 314 I HN -0.112 nan 8.210 nan 0.000 0.520 315 P HA -0.213 nan 4.420 nan 0.000 0.217 315 P C 1.185 178.487 177.300 0.005 0.000 1.148 315 P CA 1.464 64.566 63.100 0.003 0.000 0.828 315 P CB 0.115 31.818 31.700 0.005 0.000 0.783 316 E N 0.291 120.492 120.200 0.002 0.000 2.265 316 E HA -0.125 4.220 4.350 -0.008 0.000 0.196 316 E C 2.096 178.700 176.600 0.006 0.000 0.996 316 E CA 0.710 57.113 56.400 0.004 0.000 0.832 316 E CB -1.331 28.371 29.700 0.003 0.000 0.756 316 E HN 0.340 nan 8.360 nan 0.000 0.491 317 L N 0.312 121.536 121.223 0.002 0.000 2.191 317 L HA -0.039 4.296 4.340 -0.008 0.000 0.212 317 L C 1.407 178.284 176.870 0.012 0.000 1.103 317 L CA 1.097 55.939 54.840 0.003 0.000 0.769 317 L CB -0.542 41.513 42.059 -0.006 0.000 0.908 317 L HN 0.350 nan 8.230 nan 0.000 0.438 318 G N -0.846 107.962 108.800 0.014 0.000 2.346 318 G HA2 -0.020 3.935 3.960 -0.008 0.000 0.294 318 G HA3 -0.020 3.935 3.960 -0.008 0.000 0.294 318 G C -2.073 172.842 174.900 0.025 0.000 1.294 318 G CA -0.585 44.528 45.100 0.021 0.000 0.962 318 G HN -0.007 nan 8.290 nan 0.000 0.508 319 D N -0.395 120.026 120.400 0.035 0.000 2.696 319 D HA 0.538 5.173 4.640 -0.008 0.000 0.251 319 D C 1.287 177.623 176.300 0.061 0.000 1.188 319 D CA -0.400 53.625 54.000 0.042 0.000 0.876 319 D CB 1.124 41.949 40.800 0.042 0.000 1.334 319 D HN 0.852 nan 8.370 nan 0.000 0.540 320 I N 1.036 121.642 120.570 0.060 0.000 3.810 320 I HA 0.229 4.394 4.170 -0.008 0.000 0.322 320 I C 0.495 176.673 176.117 0.102 0.000 1.288 320 I CA -0.513 60.837 61.300 0.084 0.000 1.143 320 I CB -0.203 37.833 38.000 0.060 0.000 1.012 320 I HN 0.185 nan 8.210 nan 0.000 0.423 321 S N 1.915 117.665 115.700 0.083 0.000 2.579 321 S HA 0.409 4.874 4.470 -0.008 0.000 0.275 321 S C -0.557 174.104 174.600 0.102 0.000 1.345 321 S CA -0.576 57.670 58.200 0.078 0.000 1.031 321 S CB 1.760 64.990 63.200 0.050 0.000 0.892 321 S HN 0.393 nan 8.310 nan 0.000 0.529 322 L N 2.298 123.571 121.223 0.084 0.000 2.372 322 L HA 0.561 4.896 4.340 -0.008 0.000 0.273 322 L C -0.870 176.020 176.870 0.034 0.000 0.989 322 L CA -0.483 54.404 54.840 0.079 0.000 0.841 322 L CB 1.425 43.525 42.059 0.068 0.000 1.225 322 L HN 0.613 nan 8.230 nan 0.000 0.414 323 K N 3.587 124.008 120.400 0.035 0.000 2.185 323 K HA 0.548 4.863 4.320 -0.008 0.000 0.271 323 K C -0.032 176.571 176.600 0.006 0.000 1.013 323 K CA -0.209 56.089 56.287 0.019 0.000 0.943 323 K CB 1.185 33.700 32.500 0.024 0.000 0.998 323 K HN 0.742 nan 8.250 nan 0.000 0.468 324 A N 0.932 123.751 122.820 -0.001 0.000 2.566 324 A HA 0.354 4.669 4.320 -0.008 0.000 0.245 324 A C 1.329 178.911 177.584 -0.004 0.000 1.056 324 A CA 1.099 53.130 52.037 -0.009 0.000 0.757 324 A CB -0.826 18.170 19.000 -0.007 0.000 0.979 324 A HN 0.925 nan 8.150 nan 0.000 0.508 325 G N 1.538 110.331 108.800 -0.010 0.000 2.225 325 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.254 325 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.254 325 G C 0.183 175.085 174.900 0.004 0.000 0.988 325 G CA 0.661 45.758 45.100 -0.004 0.000 0.625 325 G HN 0.961 nan 8.290 nan 0.000 0.527 326 E N 0.568 120.774 120.200 0.009 0.000 2.331 326 E HA 0.577 4.923 4.350 -0.008 0.000 0.272 326 E C 0.320 176.940 176.600 0.034 0.000 1.036 326 E CA -0.428 55.987 56.400 0.025 0.000 0.864 326 E CB 0.679 30.402 29.700 0.038 0.000 1.035 326 E HN 0.327 nan 8.360 nan 0.000 0.408 327 K N 3.558 123.984 120.400 0.042 0.000 2.262 327 K HA 0.118 4.433 4.320 -0.008 0.000 0.282 327 K C -1.254 175.409 176.600 0.104 0.000 1.066 327 K CA -0.482 55.841 56.287 0.059 0.000 0.901 327 K CB 0.321 32.850 32.500 0.049 0.000 1.089 327 K HN 0.528 nan 8.250 nan 0.000 0.476 328 Y N 3.494 123.790 120.300 -0.006 0.000 2.299 328 Y HA 0.205 4.751 4.550 -0.008 0.000 0.326 328 Y C -0.669 175.267 175.900 0.059 0.000 1.164 328 Y CA 0.134 58.260 58.100 0.043 0.000 1.234 328 Y CB 0.990 39.492 38.460 0.071 0.000 1.219 328 Y HN 0.572 nan 8.280 nan 0.000 0.497 329 Q N 3.977 123.486 119.800 -0.484 0.000 2.345 329 Q HA 0.777 5.112 4.340 -0.008 0.000 0.275 329 Q C -1.766 173.950 176.000 -0.474 0.000 1.063 329 Q CA -1.222 54.409 55.803 -0.287 0.000 0.819 329 Q CB 2.422 31.152 28.738 -0.013 0.000 1.356 329 Q HN 0.843 nan 8.270 nan 0.000 0.418 330 A N 1.154 123.868 122.820 -0.178 0.000 2.549 330 A HA 0.881 5.196 4.320 -0.008 0.000 0.297 330 A C -1.175 176.565 177.584 0.259 0.000 1.061 330 A CA -0.509 51.523 52.037 -0.009 0.000 0.690 330 A CB 2.212 21.185 19.000 -0.045 0.000 1.287 330 A HN 0.494 nan 8.150 nan 0.000 0.402 331 T N 1.501 116.190 114.554 0.226 0.000 2.991 331 T HA 0.681 5.026 4.350 -0.008 0.000 0.303 331 T C -0.819 173.954 174.700 0.121 0.000 1.015 331 T CA -0.258 61.985 62.100 0.239 0.000 1.007 331 T CB 1.715 70.695 68.868 0.187 0.000 1.034 331 T HN 0.658 nan 8.240 nan 0.000 0.446 332 T N 3.297 117.899 114.554 0.079 0.000 2.886 332 T HA 0.670 5.016 4.350 -0.008 0.000 0.292 332 T C -0.656 173.917 174.700 -0.210 0.000 1.012 332 T CA -0.500 61.559 62.100 -0.069 0.000 0.982 332 T CB 0.834 69.670 68.868 -0.053 0.000 1.018 332 T HN 0.448 nan 8.240 nan 0.000 0.451 333 I N 2.962 123.374 120.570 -0.264 0.000 2.436 333 I HA 0.427 4.592 4.170 -0.008 0.000 0.289 333 I C -1.314 174.637 176.117 -0.278 0.000 1.010 333 I CA -0.959 60.217 61.300 -0.207 0.000 1.098 333 I CB 1.709 39.693 38.000 -0.026 0.000 1.266 333 I HN 0.607 nan 8.210 nan 0.000 0.434 334 Y N 4.103 124.429 120.300 0.044 0.000 2.334 334 Y HA 0.424 4.969 4.550 -0.008 0.000 0.336 334 Y C 0.409 176.588 175.900 0.466 0.000 0.960 334 Y CA -0.612 57.653 58.100 0.275 0.000 1.164 334 Y CB 1.921 40.654 38.460 0.455 0.000 1.155 334 Y HN 0.473 nan 8.280 nan 0.000 0.478 335 S N 4.873 120.861 115.700 0.480 0.000 2.449 335 S HA 0.573 5.038 4.470 -0.008 0.000 0.310 335 S C -1.225 173.384 174.600 0.015 0.000 1.096 335 S CA -0.692 57.681 58.200 0.289 0.000 1.095 335 S CB 0.645 63.967 63.200 0.203 0.000 1.007 335 S HN 0.617 nan 8.310 nan 0.000 0.474 336 L N 6.234 127.464 121.223 0.011 0.000 2.292 336 L HA 0.618 4.953 4.340 -0.008 0.000 0.284 336 L C -0.879 175.751 176.870 -0.401 0.000 1.065 336 L CA 0.204 54.946 54.840 -0.164 0.000 0.806 336 L CB 0.683 42.707 42.059 -0.058 0.000 1.175 336 L HN 0.778 nan 8.230 nan 0.000 0.431 337 H N 2.732 121.825 119.070 0.039 0.000 2.771 337 H HA 0.482 5.033 4.556 -0.008 0.000 0.361 337 H C -1.018 174.303 175.328 -0.011 0.000 1.108 337 H CA -0.795 55.269 56.048 0.027 0.000 1.201 337 H CB 1.842 31.621 29.762 0.027 0.000 1.681 337 H HN 0.517 nan 8.280 nan 0.000 0.534 338 T N 2.580 117.207 114.554 0.120 0.000 2.812 338 T HA 0.156 4.501 4.350 -0.008 0.000 0.282 338 T C 0.315 175.040 174.700 0.041 0.000 0.990 338 T CA -0.954 61.176 62.100 0.050 0.000 0.960 338 T CB 2.122 71.001 68.868 0.018 0.000 0.948 338 T HN 0.310 nan 8.240 nan 0.000 0.438 339 K N 3.975 124.386 120.400 0.018 0.000 2.350 339 K HA 0.292 4.607 4.320 -0.008 0.000 0.279 339 K C -0.178 176.424 176.600 0.003 0.000 1.027 339 K CA -0.220 56.071 56.287 0.006 0.000 0.969 339 K CB 0.463 32.958 32.500 -0.008 0.000 0.954 339 K HN 0.556 nan 8.250 nan 0.000 0.474 340 L N 0.000 121.225 121.223 0.003 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.841 54.840 0.002 0.000 0.813 340 L CB 0.000 42.062 42.059 0.005 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502