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 1mmu_1_B 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 TIYSLHTKLE HHHHHH 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 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.231 58.200 0.051 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 I N 1.658 122.258 120.570 0.050 0.000 2.530 3 I HA 0.613 4.780 4.170 -0.006 0.000 0.297 3 I C -0.416 175.726 176.117 0.041 0.000 1.011 3 I CA -0.730 60.600 61.300 0.050 0.000 1.107 3 I CB 2.039 40.071 38.000 0.052 0.000 1.285 3 I HN 0.496 nan 8.210 nan 0.000 0.436 4 K N 6.458 126.880 120.400 0.036 0.000 2.469 4 K HA 0.701 5.017 4.320 -0.006 0.000 0.254 4 K C -1.280 175.343 176.600 0.037 0.000 0.939 4 K CA -0.703 55.605 56.287 0.035 0.000 0.812 4 K CB 3.281 35.797 32.500 0.027 0.000 1.301 4 K HN 0.489 nan 8.250 nan 0.000 0.433 5 I N 1.964 122.566 120.570 0.052 0.000 2.647 5 I HA 0.525 4.691 4.170 -0.006 0.000 0.295 5 I C -0.395 175.767 176.117 0.076 0.000 1.078 5 I CA -0.964 60.377 61.300 0.069 0.000 1.048 5 I CB 2.445 40.511 38.000 0.111 0.000 1.239 5 I HN 0.637 nan 8.210 nan 0.000 0.421 6 R N 2.616 123.170 120.500 0.089 0.000 2.728 6 R HA 0.352 4.689 4.340 -0.006 0.000 0.274 6 R C -1.910 174.473 176.300 0.139 0.000 1.030 6 R CA -0.983 55.178 56.100 0.102 0.000 0.876 6 R CB 1.089 31.443 30.300 0.090 0.000 1.259 6 R HN 0.565 nan 8.270 nan 0.000 0.468 7 D N 0.810 121.294 120.400 0.139 0.000 2.382 7 D HA 0.006 4.643 4.640 -0.006 0.000 0.245 7 D C -0.330 176.113 176.300 0.240 0.000 1.120 7 D CA -0.241 53.859 54.000 0.166 0.000 0.890 7 D CB 0.963 41.833 40.800 0.116 0.000 1.201 7 D HN 0.483 nan 8.370 nan 0.000 0.433 8 F N 0.553 120.543 119.950 0.067 0.000 2.682 8 F HA 0.317 4.841 4.527 -0.006 0.000 0.308 8 F C 0.602 176.442 175.800 0.066 0.000 1.093 8 F CA 0.708 58.748 58.000 0.066 0.000 1.244 8 F CB 0.563 39.606 39.000 0.071 0.000 1.052 8 F HN 0.808 nan 8.300 nan 0.000 0.573 9 G N 0.454 109.284 108.800 0.050 0.000 2.592 9 G HA2 0.027 3.983 3.960 -0.006 0.000 0.685 9 G HA3 0.027 3.983 3.960 -0.006 0.000 0.685 9 G C 0.140 175.050 174.900 0.016 0.000 1.278 9 G CA -0.586 44.489 45.100 -0.041 0.000 0.822 9 G HN 0.508 nan 8.290 nan 0.000 0.652 10 L N -0.278 120.948 121.223 0.005 0.000 4.367 10 L HA -0.245 4.091 4.340 -0.006 0.000 0.424 10 L C 2.074 178.978 176.870 0.055 0.000 1.152 10 L CA 1.621 56.474 54.840 0.022 0.000 0.974 10 L CB -1.475 40.592 42.059 0.014 0.000 2.012 10 L HN 2.945 nan 8.230 nan 0.000 0.922 11 G N -1.107 107.739 108.800 0.076 0.000 2.194 11 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.236 11 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.236 11 G C 0.281 175.269 174.900 0.146 0.000 0.987 11 G CA 0.497 45.655 45.100 0.097 0.000 0.635 11 G HN 0.961 nan 8.290 nan 0.000 0.520 12 S N 0.206 116.010 115.700 0.173 0.000 2.617 12 S HA 0.676 5.142 4.470 -0.006 0.000 0.269 12 S C -0.495 174.269 174.600 0.274 0.000 1.292 12 S CA -0.115 58.229 58.200 0.239 0.000 1.010 12 S CB 2.201 65.574 63.200 0.288 0.000 0.944 12 S HN 0.167 nan 8.310 nan 0.000 0.536 13 D N 0.141 120.698 120.400 0.262 0.000 2.374 13 D HA 0.565 5.202 4.640 -0.006 0.000 0.239 13 D C -1.105 175.234 176.300 0.065 0.000 0.991 13 D CA -0.478 53.651 54.000 0.213 0.000 0.960 13 D CB 1.612 42.562 40.800 0.251 0.000 1.284 13 D HN 0.477 nan 8.370 nan 0.000 0.512 14 L N 1.396 122.624 121.223 0.010 0.000 2.325 14 L HA 0.494 4.830 4.340 -0.006 0.000 0.281 14 L C -1.418 175.385 176.870 -0.110 0.000 1.004 14 L CA -0.435 54.288 54.840 -0.195 0.000 0.823 14 L CB 1.101 43.032 42.059 -0.213 0.000 1.236 14 L HN 0.225 nan 8.230 nan 0.000 0.415 15 I N 4.081 124.566 120.570 -0.142 0.000 2.330 15 I HA 0.421 4.588 4.170 -0.006 0.000 0.289 15 I C -0.187 175.891 176.117 -0.064 0.000 1.001 15 I CA 0.301 61.556 61.300 -0.075 0.000 1.193 15 I CB 1.553 39.491 38.000 -0.104 0.000 1.345 15 I HN 0.524 nan 8.210 nan 0.000 0.461 16 S N 7.070 122.741 115.700 -0.048 0.000 2.449 16 S HA 0.724 5.190 4.470 -0.006 0.000 0.310 16 S C -0.355 174.237 174.600 -0.014 0.000 1.096 16 S CA -0.685 57.472 58.200 -0.071 0.000 1.095 16 S CB 0.871 64.033 63.200 -0.064 0.000 1.007 16 S HN 0.327 nan 8.310 nan 0.000 0.474 17 L N 2.378 123.590 121.223 -0.019 0.000 2.334 17 L HA 0.683 5.020 4.340 -0.006 0.000 0.273 17 L C -0.219 176.710 176.870 0.097 0.000 1.013 17 L CA -0.705 54.179 54.840 0.073 0.000 0.816 17 L CB 1.911 44.071 42.059 0.169 0.000 1.278 17 L HN 0.454 nan 8.230 nan 0.000 0.431 18 T N 1.225 115.865 114.554 0.142 0.000 2.840 18 T HA 0.312 4.658 4.350 -0.006 0.000 0.287 18 T C -0.382 174.426 174.700 0.179 0.000 0.991 18 T CA -0.830 61.364 62.100 0.157 0.000 0.964 18 T CB 1.260 70.184 68.868 0.093 0.000 0.954 18 T HN 0.685 nan 8.240 nan 0.000 0.438 19 N N 2.015 120.852 118.700 0.228 0.000 2.448 19 N HA 0.240 4.977 4.740 -0.006 0.000 0.274 19 N C 1.187 176.735 175.510 0.063 0.000 1.239 19 N CA -1.016 52.096 53.050 0.104 0.000 0.982 19 N CB 0.775 39.227 38.487 -0.059 0.000 1.199 19 N HN 0.549 nan 8.380 nan 0.000 0.576 20 K N -0.819 119.591 120.400 0.017 0.000 2.152 20 K HA -0.109 4.207 4.320 -0.006 0.000 0.206 20 K C 1.316 177.932 176.600 0.026 0.000 1.048 20 K CA 1.450 57.747 56.287 0.017 0.000 0.933 20 K CB -0.512 31.988 32.500 -0.000 0.000 0.721 20 K HN 0.591 nan 8.250 nan 0.000 0.447 21 A N 0.177 123.015 122.820 0.029 0.000 2.206 21 A HA 0.169 4.485 4.320 -0.006 0.000 0.211 21 A C 1.530 179.151 177.584 0.061 0.000 1.158 21 A CA 0.960 53.022 52.037 0.041 0.000 0.761 21 A CB -0.521 18.504 19.000 0.041 0.000 0.801 21 A HN 0.669 nan 8.150 nan 0.000 0.473 22 G N -1.928 106.920 108.800 0.080 0.000 2.175 22 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.244 22 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.244 22 G C 0.215 175.185 174.900 0.117 0.000 0.982 22 G CA 0.079 45.228 45.100 0.082 0.000 0.641 22 G HN 0.753 nan 8.290 nan 0.000 0.527 23 V N 2.291 122.321 119.914 0.193 0.000 2.637 23 V HA 0.554 4.670 4.120 -0.006 0.000 0.296 23 V C 1.086 177.377 176.094 0.328 0.000 1.046 23 V CA 0.740 63.210 62.300 0.283 0.000 1.066 23 V CB 1.212 33.300 31.823 0.442 0.000 0.968 23 V HN 0.794 nan 8.190 nan 0.000 0.483 24 T N 3.676 118.345 114.554 0.193 0.000 2.885 24 T HA 0.823 5.169 4.350 -0.006 0.000 0.285 24 T C -0.695 173.972 174.700 -0.056 0.000 1.019 24 T CA -0.641 61.504 62.100 0.075 0.000 1.010 24 T CB 2.017 70.894 68.868 0.016 0.000 1.022 24 T HN 0.539 nan 8.240 nan 0.000 0.466 25 I N 1.447 121.834 120.570 -0.305 0.000 2.827 25 I HA 0.626 4.792 4.170 -0.006 0.000 0.298 25 I C -1.158 174.519 176.117 -0.732 0.000 1.235 25 I CA -0.515 60.366 61.300 -0.698 0.000 1.021 25 I CB 2.251 39.437 38.000 -1.357 0.000 1.259 25 I HN 1.104 nan 8.210 nan 0.000 0.427 26 S N 4.537 119.623 115.700 -1.023 0.000 2.564 26 S HA 0.796 5.263 4.470 -0.006 0.000 0.274 26 S C -1.274 172.542 174.600 -1.307 0.000 1.124 26 S CA -0.597 57.073 58.200 -0.884 0.000 0.869 26 S CB 1.838 64.751 63.200 -0.478 0.000 1.105 26 S HN 0.421 nan 8.310 nan 0.000 0.472 27 F N -0.020 119.670 119.950 -0.433 0.000 2.626 27 F HA 0.767 5.290 4.527 -0.006 0.000 0.311 27 F C 0.279 175.823 175.800 -0.426 0.000 1.088 27 F CA -0.684 57.041 58.000 -0.458 0.000 0.949 27 F CB 2.478 41.289 39.000 -0.315 0.000 1.322 27 F HN 0.740 nan 8.300 nan 0.000 0.461 28 T N 0.224 114.619 114.554 -0.264 0.000 2.900 28 T HA 0.232 4.578 4.350 -0.006 0.000 0.295 28 T C 0.416 174.976 174.700 -0.233 0.000 1.044 28 T CA -0.768 61.177 62.100 -0.259 0.000 0.995 28 T CB 0.948 69.618 68.868 -0.330 0.000 1.072 28 T HN 0.715 nan 8.240 nan 0.000 0.473 29 N N 3.283 121.992 118.700 0.016 0.000 2.515 29 N HA -0.015 4.722 4.740 -0.006 0.000 0.185 29 N C 0.572 176.111 175.510 0.049 0.000 1.109 29 N CA 0.019 53.154 53.050 0.143 0.000 0.903 29 N CB -0.422 38.410 38.487 0.575 0.000 0.969 29 N HN 0.438 nan 8.380 nan 0.000 0.450 30 L N 1.345 122.575 121.223 0.013 0.000 2.454 30 L HA 0.381 4.717 4.340 -0.006 0.000 0.284 30 L C 0.947 177.758 176.870 -0.098 0.000 1.139 30 L CA 0.661 55.527 54.840 0.044 0.000 0.911 30 L CB -0.491 41.615 42.059 0.079 0.000 1.262 30 L HN 0.449 nan 8.230 nan 0.000 0.453 31 G N 3.779 112.561 108.800 -0.030 0.000 2.149 31 G HA2 -0.063 3.893 3.960 -0.006 0.000 0.235 31 G HA3 -0.063 3.893 3.960 -0.006 0.000 0.235 31 G C 0.720 175.257 174.900 -0.604 0.000 1.018 31 G CA 0.006 45.038 45.100 -0.112 0.000 0.728 31 G HN 1.945 nan 8.290 nan 0.000 0.508 32 A N -1.112 120.991 122.820 -1.195 0.000 2.364 32 A HA -0.103 4.213 4.320 -0.006 0.000 0.288 32 A C 0.890 177.971 177.584 -0.837 0.000 1.433 32 A CA 2.483 53.519 52.037 -1.668 0.000 0.757 32 A CB -1.056 16.707 19.000 -2.061 0.000 1.098 32 A HN 1.832 nan 8.150 nan 0.000 0.380 33 R N 0.268 120.365 120.500 -0.671 0.000 2.664 33 R HA 0.733 5.069 4.340 -0.006 0.000 0.286 33 R C -0.052 176.038 176.300 -0.350 0.000 0.967 33 R CA -0.864 55.008 56.100 -0.381 0.000 0.933 33 R CB 0.918 30.987 30.300 -0.386 0.000 1.146 33 R HN 0.715 nan 8.270 nan 0.000 0.468 34 I N 4.667 125.060 120.570 -0.296 0.000 2.441 34 I HA 0.040 4.206 4.170 -0.006 0.000 0.287 34 I C 0.086 175.918 176.117 -0.474 0.000 1.049 34 I CA -0.151 60.836 61.300 -0.522 0.000 1.381 34 I CB 1.396 38.915 38.000 -0.802 0.000 1.409 34 I HN 0.561 nan 8.210 nan 0.000 0.523 35 V N 5.791 125.367 119.914 -0.564 0.000 2.922 35 V HA 0.212 4.328 4.120 -0.006 0.000 0.242 35 V C 0.177 176.136 176.094 -0.224 0.000 1.094 35 V CA 0.724 62.853 62.300 -0.283 0.000 1.106 35 V CB -0.105 31.512 31.823 -0.343 0.000 0.799 35 V HN 0.807 nan 8.190 nan 0.000 0.474 36 D N -2.721 117.448 120.400 -0.385 0.000 2.599 36 D HA 0.371 5.007 4.640 -0.006 0.000 0.252 36 D C -2.379 173.748 176.300 -0.290 0.000 1.232 36 D CA -0.384 53.493 54.000 -0.206 0.000 0.819 36 D CB 2.252 43.029 40.800 -0.039 0.000 1.401 36 D HN -0.080 nan 8.370 nan 0.000 0.429 37 W N 2.537 123.656 121.300 -0.301 0.000 3.268 37 W HA 0.397 5.053 4.660 -0.006 0.000 0.330 37 W C -1.594 174.850 176.519 -0.125 0.000 1.074 37 W CA -0.384 56.772 57.345 -0.315 0.000 1.263 37 W CB 0.723 29.993 29.460 -0.316 0.000 1.250 37 W HN 0.327 nan 8.180 nan 0.000 0.425 38 Q N 3.739 123.601 119.800 0.104 0.000 2.375 38 Q HA 0.486 4.822 4.340 -0.006 0.000 0.271 38 Q C -0.940 175.023 176.000 -0.063 0.000 1.074 38 Q CA -0.938 54.845 55.803 -0.033 0.000 0.808 38 Q CB 3.689 32.381 28.738 -0.076 0.000 1.327 38 Q HN 0.297 nan 8.270 nan 0.000 0.441 39 K N 2.253 122.589 120.400 -0.105 0.000 2.463 39 K HA 0.138 4.454 4.320 -0.006 0.000 0.255 39 K C -1.149 175.411 176.600 -0.068 0.000 0.942 39 K CA -0.321 55.916 56.287 -0.083 0.000 0.814 39 K CB 0.902 33.330 32.500 -0.121 0.000 1.122 39 K HN 0.623 nan 8.250 nan 0.000 0.425 40 D N 3.383 123.758 120.400 -0.042 0.000 2.701 40 D HA -0.201 4.435 4.640 -0.006 0.000 0.235 40 D C 0.652 176.913 176.300 -0.064 0.000 1.155 40 D CA 1.766 55.742 54.000 -0.041 0.000 0.649 40 D CB -1.054 39.728 40.800 -0.030 0.000 1.050 40 D HN 1.118 nan 8.370 nan 0.000 0.425 41 G N -0.152 108.594 108.800 -0.090 0.000 2.162 41 G HA2 -0.382 3.574 3.960 -0.006 0.000 0.260 41 G HA3 -0.382 3.574 3.960 -0.006 0.000 0.260 41 G C 0.303 175.073 174.900 -0.217 0.000 0.976 41 G CA 0.784 45.800 45.100 -0.141 0.000 0.655 41 G HN 0.592 nan 8.290 nan 0.000 0.533 42 K N 0.962 121.258 120.400 -0.173 0.000 2.213 42 K HA 0.430 4.747 4.320 -0.006 0.000 0.270 42 K C 0.114 176.625 176.600 -0.148 0.000 1.002 42 K CA -0.900 55.291 56.287 -0.160 0.000 0.868 42 K CB 0.337 32.793 32.500 -0.074 0.000 1.093 42 K HN 0.271 nan 8.250 nan 0.000 0.454 43 H N 4.975 124.033 119.070 -0.021 0.000 2.886 43 H HA 0.009 4.561 4.556 -0.006 0.000 0.329 43 H C 0.946 176.279 175.328 0.009 0.000 1.044 43 H CA 0.364 56.410 56.048 -0.003 0.000 1.456 43 H CB 0.955 30.739 29.762 0.037 0.000 1.464 43 H HN 0.593 nan 8.280 nan 0.000 0.573 44 L N 3.627 124.931 121.223 0.135 0.000 2.463 44 L HA 0.182 4.518 4.340 -0.006 0.000 0.219 44 L C 1.068 178.070 176.870 0.220 0.000 1.088 44 L CA 0.535 55.446 54.840 0.119 0.000 0.849 44 L CB 0.203 42.235 42.059 -0.045 0.000 1.012 44 L HN 0.480 nan 8.230 nan 0.000 0.468 45 I N -3.489 117.156 120.570 0.125 0.000 3.206 45 I HA 0.420 4.587 4.170 -0.006 0.000 0.313 45 I C -0.768 175.300 176.117 -0.082 0.000 1.103 45 I CA -1.057 60.224 61.300 -0.032 0.000 0.985 45 I CB 1.810 39.703 38.000 -0.179 0.000 1.240 45 I HN -0.265 nan 8.210 nan 0.000 0.464 46 L N 1.681 122.798 121.223 -0.176 0.000 2.357 46 L HA 0.871 5.208 4.340 -0.006 0.000 0.273 46 L C 0.344 177.085 176.870 -0.216 0.000 1.080 46 L CA -0.300 54.337 54.840 -0.339 0.000 0.803 46 L CB 1.191 42.834 42.059 -0.694 0.000 1.174 46 L HN 0.971 nan 8.230 nan 0.000 0.443 47 G N 1.285 109.945 108.800 -0.233 0.000 2.523 47 G HA2 0.505 4.462 3.960 -0.006 0.000 0.291 47 G HA3 0.505 4.462 3.960 -0.006 0.000 0.291 47 G C -1.584 173.004 174.900 -0.519 0.000 1.450 47 G CA -0.614 44.345 45.100 -0.234 0.000 0.790 47 G HN 0.302 nan 8.290 nan 0.000 0.496 48 F N -0.723 119.117 119.950 -0.182 0.000 2.535 48 F HA 0.445 4.969 4.527 -0.006 0.000 0.367 48 F C 1.018 176.848 175.800 0.049 0.000 1.096 48 F CA -0.881 56.894 58.000 -0.376 0.000 1.088 48 F CB 1.712 40.210 39.000 -0.837 0.000 1.387 48 F HN 0.345 nan 8.300 nan 0.000 0.494 49 D N -0.610 119.921 120.400 0.219 0.000 2.389 49 D HA 0.068 4.704 4.640 -0.006 0.000 0.206 49 D C -0.036 176.260 176.300 -0.006 0.000 1.055 49 D CA 0.626 54.761 54.000 0.225 0.000 0.856 49 D CB 0.589 41.501 40.800 0.187 0.000 0.957 49 D HN 0.382 nan 8.370 nan 0.000 0.509 50 S N -1.196 114.289 115.700 -0.359 0.000 2.596 50 S HA 0.583 5.049 4.470 -0.006 0.000 0.270 50 S C 0.749 174.853 174.600 -0.825 0.000 1.155 50 S CA -0.310 57.298 58.200 -0.986 0.000 0.827 50 S CB 1.908 64.805 63.200 -0.504 0.000 1.130 50 S HN -0.094 nan 8.310 nan 0.000 0.467 51 A N 1.898 124.199 122.820 -0.865 0.000 1.908 51 A HA -0.114 4.202 4.320 -0.006 0.000 0.218 51 A C 2.074 179.628 177.584 -0.049 0.000 1.181 51 A CA 2.050 54.005 52.037 -0.137 0.000 0.627 51 A CB -1.195 17.790 19.000 -0.026 0.000 0.818 51 A HN 1.027 nan 8.150 nan 0.000 0.445 52 K N -0.034 120.266 120.400 -0.167 0.000 2.160 52 K HA -0.217 4.100 4.320 -0.006 0.000 0.206 52 K C 1.534 177.987 176.600 -0.245 0.000 1.047 52 K CA 1.832 58.023 56.287 -0.161 0.000 0.930 52 K CB -0.382 32.017 32.500 -0.169 0.000 0.720 52 K HN 0.584 nan 8.250 nan 0.000 0.450 53 E N -0.034 119.936 120.200 -0.383 0.000 2.153 53 E HA -0.167 4.180 4.350 -0.006 0.000 0.194 53 E C 1.788 177.868 176.600 -0.865 0.000 0.988 53 E CA 1.294 57.247 56.400 -0.744 0.000 0.811 53 E CB -0.202 28.918 29.700 -0.966 0.000 0.746 53 E HN 0.453 nan 8.360 nan 0.000 0.466 54 Y N 0.632 120.792 120.300 -0.234 0.000 2.200 54 Y HA -0.155 4.391 4.550 -0.006 0.000 0.290 54 Y C 2.166 178.018 175.900 -0.081 0.000 1.137 54 Y CA 0.839 58.950 58.100 0.020 0.000 1.163 54 Y CB -0.025 38.539 38.460 0.173 0.000 0.988 54 Y HN 0.007 nan 8.280 nan 0.000 0.518 55 L N -0.580 120.667 121.223 0.039 0.000 2.217 55 L HA -0.126 4.211 4.340 -0.006 0.000 0.211 55 L C 1.784 178.592 176.870 -0.103 0.000 1.107 55 L CA 1.275 56.100 54.840 -0.025 0.000 0.783 55 L CB -0.339 41.704 42.059 -0.026 0.000 0.919 55 L HN 0.300 nan 8.230 nan 0.000 0.442 56 E N -0.144 119.940 120.200 -0.193 0.000 2.216 56 E HA -0.055 4.292 4.350 -0.006 0.000 0.192 56 E C 1.805 178.248 176.600 -0.260 0.000 0.973 56 E CA 0.428 56.697 56.400 -0.217 0.000 0.851 56 E CB 0.384 29.940 29.700 -0.240 0.000 0.804 56 E HN 0.439 nan 8.360 nan 0.000 0.477 57 K N -0.069 120.100 120.400 -0.385 0.000 2.216 57 K HA 0.062 4.379 4.320 -0.006 0.000 0.207 57 K C 0.122 176.605 176.600 -0.196 0.000 1.041 57 K CA 0.523 56.575 56.287 -0.393 0.000 0.966 57 K CB 0.562 32.599 32.500 -0.773 0.000 0.955 57 K HN -0.129 nan 8.250 nan 0.000 0.468 58 D N -1.323 119.026 120.400 -0.084 0.000 2.688 58 D HA 0.225 4.862 4.640 -0.006 0.000 0.210 58 D C -0.873 175.578 176.300 0.251 0.000 1.333 58 D CA -0.275 53.783 54.000 0.097 0.000 0.920 58 D CB 1.692 42.591 40.800 0.165 0.000 1.554 58 D HN 0.098 nan 8.370 nan 0.000 0.579 59 A N 3.147 126.025 122.820 0.097 0.000 2.208 59 A HA 0.059 4.375 4.320 -0.006 0.000 0.209 59 A C 1.053 178.746 177.584 0.180 0.000 1.161 59 A CA 0.593 52.727 52.037 0.161 0.000 0.782 59 A CB -0.417 18.619 19.000 0.059 0.000 0.816 59 A HN 0.660 nan 8.150 nan 0.000 0.477 60 Y N 0.321 120.736 120.300 0.191 0.000 2.347 60 Y HA 0.051 4.597 4.550 -0.007 0.000 0.294 60 Y C -1.330 174.586 175.900 0.026 0.000 1.117 60 Y CA -0.608 57.449 58.100 -0.073 0.000 1.184 60 Y CB -0.913 37.302 38.460 -0.408 0.000 1.047 60 Y HN 0.159 nan 8.280 nan 0.000 0.546 61 P HA -0.042 nan 4.420 nan 0.000 0.258 61 P C 0.831 178.328 177.300 0.328 0.000 1.172 61 P CA 2.065 65.479 63.100 0.524 0.000 0.762 61 P CB 0.256 32.208 31.700 0.419 0.000 0.764 62 G N 2.122 111.092 108.800 0.283 0.000 2.196 62 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.268 62 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.268 62 G C 0.538 175.482 174.900 0.074 0.000 0.975 62 G CA 0.258 45.423 45.100 0.108 0.000 0.648 62 G HN 0.873 nan 8.290 nan 0.000 0.538 63 A N -0.394 122.486 122.820 0.100 0.000 2.313 63 A HA 0.689 5.005 4.320 -0.006 0.000 0.261 63 A C 0.715 178.368 177.584 0.116 0.000 1.090 63 A CA 0.952 53.024 52.037 0.058 0.000 0.807 63 A CB 0.406 19.487 19.000 0.135 0.000 1.055 63 A HN 0.681 nan 8.150 nan 0.000 0.492 64 T N 1.175 115.764 114.554 0.059 0.000 2.749 64 T HA 0.459 4.805 4.350 -0.006 0.000 0.295 64 T C 0.045 174.846 174.700 0.168 0.000 0.936 64 T CA 0.020 62.187 62.100 0.111 0.000 1.060 64 T CB 0.088 68.936 68.868 -0.033 0.000 0.904 64 T HN 1.063 nan 8.240 nan 0.000 0.500 65 V N 1.546 121.520 119.914 0.100 0.000 2.581 65 V HA 1.085 5.202 4.120 -0.006 0.000 0.303 65 V C 0.232 176.323 176.094 -0.006 0.000 1.041 65 V CA -0.342 61.975 62.300 0.028 0.000 0.907 65 V CB 1.265 32.937 31.823 -0.253 0.000 0.994 65 V HN 1.041 nan 8.190 nan 0.000 0.442 66 G N 3.354 112.174 108.800 0.033 0.000 2.325 66 G HA2 0.454 4.410 3.960 -0.006 0.000 0.295 66 G HA3 0.454 4.410 3.960 -0.006 0.000 0.295 66 G C -2.941 171.899 174.900 -0.100 0.000 1.274 66 G CA 0.032 45.066 45.100 -0.111 0.000 0.857 66 G HN 0.429 nan 8.290 nan 0.000 0.499 67 P HA 0.076 nan 4.420 nan 0.000 0.222 67 P C 0.822 177.828 177.300 -0.490 0.000 1.147 67 P CA 1.770 64.591 63.100 -0.466 0.000 0.790 67 P CB 0.051 31.407 31.700 -0.574 0.000 0.780 68 T N -3.060 111.361 114.554 -0.222 0.000 2.815 68 T HA 0.740 5.087 4.350 -0.006 0.000 0.289 68 T C -0.258 174.440 174.700 -0.004 0.000 1.000 68 T CA -1.084 60.959 62.100 -0.094 0.000 0.958 68 T CB 1.562 70.482 68.868 0.087 0.000 0.944 68 T HN 0.004 nan 8.240 nan 0.000 0.442 69 A N 2.867 125.666 122.820 -0.036 0.000 2.363 69 A HA 0.879 5.195 4.320 -0.006 0.000 0.270 69 A C 1.142 178.806 177.584 0.135 0.000 1.121 69 A CA 0.363 52.459 52.037 0.100 0.000 0.800 69 A CB -0.528 18.456 19.000 -0.027 0.000 1.052 69 A HN 2.308 nan 8.150 nan 0.000 0.493 70 G N 1.477 110.415 108.800 0.231 0.000 2.610 70 G HA2 -0.064 3.892 3.960 -0.006 0.000 0.304 70 G HA3 -0.064 3.892 3.960 -0.006 0.000 0.304 70 G C -0.509 174.283 174.900 -0.181 0.000 1.309 70 G CA -0.552 44.499 45.100 -0.083 0.000 0.906 70 G HN 0.961 nan 8.290 nan 0.000 0.521 71 R N -0.677 119.725 120.500 -0.163 0.000 2.312 71 R HA 0.604 4.941 4.340 -0.006 0.000 0.311 71 R C -0.128 176.132 176.300 -0.066 0.000 1.004 71 R CA -0.474 55.549 56.100 -0.128 0.000 0.902 71 R CB 1.100 31.318 30.300 -0.138 0.000 1.073 71 R HN 0.414 nan 8.270 nan 0.000 0.457 72 I N 3.003 123.549 120.570 -0.041 0.000 2.354 72 I HA 0.163 4.329 4.170 -0.006 0.000 0.286 72 I C 0.259 176.362 176.117 -0.024 0.000 1.007 72 I CA -0.676 60.611 61.300 -0.021 0.000 1.167 72 I CB 1.537 39.537 38.000 0.000 0.000 1.320 72 I HN 0.373 nan 8.210 nan 0.000 0.458 73 K N 6.800 127.185 120.400 -0.025 0.000 2.453 73 K HA -0.079 4.237 4.320 -0.006 0.000 0.280 73 K C -0.005 176.585 176.600 -0.017 0.000 1.045 73 K CA 0.512 56.785 56.287 -0.024 0.000 1.059 73 K CB 0.271 32.757 32.500 -0.023 0.000 0.901 73 K HN 0.612 nan 8.250 nan 0.000 0.475 74 D N 3.183 123.573 120.400 -0.016 0.000 3.039 74 D HA -0.210 4.426 4.640 -0.006 0.000 0.222 74 D C 0.719 177.012 176.300 -0.012 0.000 1.179 74 D CA 1.507 55.500 54.000 -0.012 0.000 0.880 74 D CB -1.306 39.487 40.800 -0.011 0.000 1.115 74 D HN 1.038 nan 8.370 nan 0.000 0.416 75 G N -0.621 108.170 108.800 -0.013 0.000 2.186 75 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.266 75 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.266 75 G C 0.209 175.096 174.900 -0.022 0.000 0.982 75 G CA 0.668 45.756 45.100 -0.020 0.000 0.670 75 G HN 0.496 nan 8.290 nan 0.000 0.533 76 L N 1.130 122.347 121.223 -0.010 0.000 2.290 76 L HA 0.661 4.997 4.340 -0.006 0.000 0.284 76 L C 0.563 177.440 176.870 0.013 0.000 1.078 76 L CA -0.444 54.399 54.840 0.004 0.000 0.815 76 L CB 1.556 43.617 42.059 0.003 0.000 1.162 76 L HN 0.558 nan 8.230 nan 0.000 0.435 77 V N 1.702 121.636 119.914 0.034 0.000 3.001 77 V HA 0.653 4.769 4.120 -0.006 0.000 0.314 77 V C -0.669 175.481 176.094 0.094 0.000 1.099 77 V CA -1.109 61.214 62.300 0.039 0.000 0.989 77 V CB 1.878 33.703 31.823 0.003 0.000 1.040 77 V HN 0.697 nan 8.190 nan 0.000 0.434 78 K N 2.495 122.942 120.400 0.079 0.000 2.265 78 K HA 0.752 5.068 4.320 -0.006 0.000 0.267 78 K C -1.323 175.342 176.600 0.108 0.000 0.994 78 K CA -0.507 55.847 56.287 0.111 0.000 0.860 78 K CB 1.297 33.838 32.500 0.069 0.000 1.099 78 K HN 0.795 nan 8.250 nan 0.000 0.448 79 I N 3.721 124.405 120.570 0.190 0.000 2.382 79 I HA 0.110 4.276 4.170 -0.006 0.000 0.286 79 I C 0.048 176.255 176.117 0.151 0.000 1.002 79 I CA -0.668 60.691 61.300 0.099 0.000 1.135 79 I CB 1.901 39.811 38.000 -0.149 0.000 1.288 79 I HN 0.847 nan 8.210 nan 0.000 0.448 80 S N 4.479 120.228 115.700 0.081 0.000 3.477 80 S HA -0.224 4.242 4.470 -0.006 0.000 0.371 80 S C 1.072 175.720 174.600 0.080 0.000 0.965 80 S CA 0.887 59.130 58.200 0.072 0.000 1.239 80 S CB -1.566 61.668 63.200 0.055 0.000 0.918 80 S HN 1.876 nan 8.310 nan 0.000 0.498 81 G N 0.043 108.887 108.800 0.074 0.000 2.217 81 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.246 81 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.246 81 G C -0.148 174.787 174.900 0.059 0.000 0.990 81 G CA 0.766 45.900 45.100 0.056 0.000 0.627 81 G HN 1.670 nan 8.290 nan 0.000 0.522 82 K N 0.428 120.892 120.400 0.106 0.000 2.259 82 K HA 0.712 5.029 4.320 -0.006 0.000 0.249 82 K C -1.406 175.263 176.600 0.115 0.000 0.942 82 K CA -1.096 55.224 56.287 0.056 0.000 0.816 82 K CB 1.967 34.438 32.500 -0.048 0.000 1.155 82 K HN -0.081 nan 8.250 nan 0.000 0.428 83 D N 1.229 121.619 120.400 -0.016 0.000 2.302 83 D HA 0.223 4.859 4.640 -0.006 0.000 0.248 83 D C -1.107 175.119 176.300 -0.123 0.000 1.094 83 D CA 0.282 54.290 54.000 0.014 0.000 0.897 83 D CB 0.430 41.205 40.800 -0.040 0.000 1.200 83 D HN 0.381 nan 8.370 nan 0.000 0.429 84 Y N 0.496 120.770 120.300 -0.042 0.000 2.457 84 Y HA 0.419 4.969 4.550 -0.001 0.000 0.343 84 Y C 0.019 175.871 175.900 -0.080 0.000 0.994 84 Y CA -0.810 57.254 58.100 -0.061 0.000 1.031 84 Y CB 1.339 39.751 38.460 -0.080 0.000 1.246 84 Y HN 0.161 nan 8.280 nan 0.000 0.449 85 I N 4.932 125.534 120.570 0.054 0.000 2.331 85 I HA 0.329 4.495 4.170 -0.006 0.000 0.292 85 I C -0.448 175.651 176.117 -0.029 0.000 0.998 85 I CA -0.343 60.959 61.300 0.003 0.000 1.267 85 I CB 0.756 38.748 38.000 -0.013 0.000 1.386 85 I HN 0.390 nan 8.210 nan 0.000 0.476 86 L N 5.187 126.360 121.223 -0.084 0.000 2.400 86 L HA 0.366 4.702 4.340 -0.006 0.000 0.264 86 L C 0.811 177.645 176.870 -0.060 0.000 1.061 86 L CA -0.835 53.906 54.840 -0.166 0.000 0.799 86 L CB 0.431 42.282 42.059 -0.347 0.000 1.240 86 L HN 0.596 nan 8.230 nan 0.000 0.461 87 N N 1.214 119.902 118.700 -0.020 0.000 2.357 87 N HA -0.064 4.672 4.740 -0.006 0.000 0.257 87 N C -1.028 174.508 175.510 0.043 0.000 1.250 87 N CA 0.258 53.332 53.050 0.040 0.000 0.862 87 N CB 0.525 39.069 38.487 0.094 0.000 1.066 87 N HN 0.519 nan 8.380 nan 0.000 0.468 88 Q N 2.327 122.148 119.800 0.035 0.000 2.400 88 Q HA 0.167 4.503 4.340 -0.006 0.000 0.255 88 Q C 0.203 176.228 176.000 0.042 0.000 1.008 88 Q CA -0.656 55.166 55.803 0.031 0.000 0.841 88 Q CB 0.791 29.538 28.738 0.015 0.000 1.220 88 Q HN 0.634 nan 8.270 nan 0.000 0.474 89 N N 1.550 120.282 118.700 0.054 0.000 2.171 89 N HA -0.024 4.712 4.740 -0.006 0.000 0.212 89 N C -0.379 175.163 175.510 0.053 0.000 1.184 89 N CA -0.017 53.072 53.050 0.065 0.000 0.888 89 N CB 0.869 39.418 38.487 0.103 0.000 1.038 89 N HN 0.496 nan 8.380 nan 0.000 0.517 90 E N 0.722 120.941 120.200 0.031 0.000 2.731 90 E HA 0.406 4.752 4.350 -0.006 0.000 0.248 90 E C 0.128 176.732 176.600 0.007 0.000 1.084 90 E CA -0.148 56.263 56.400 0.018 0.000 0.776 90 E CB 0.206 29.906 29.700 -0.001 0.000 1.404 90 E HN 0.295 nan 8.360 nan 0.000 0.395 91 G N 4.790 113.598 108.800 0.012 0.000 2.566 91 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.280 91 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.280 91 G C -1.738 173.165 174.900 0.005 0.000 1.225 91 G CA 0.070 45.174 45.100 0.007 0.000 0.966 91 G HN 0.519 nan 8.290 nan 0.000 0.560 92 P HA 0.211 nan 4.420 nan 0.000 0.249 92 P C 0.495 177.792 177.300 -0.005 0.000 1.229 92 P CA 0.609 63.708 63.100 -0.002 0.000 0.788 92 P CB 0.372 32.069 31.700 -0.005 0.000 1.072 93 Q N -0.150 119.645 119.800 -0.008 0.000 2.227 93 Q HA 0.384 4.720 4.340 -0.006 0.000 0.245 93 Q C -0.105 175.893 176.000 -0.003 0.000 0.926 93 Q CA 0.292 56.086 55.803 -0.015 0.000 0.895 93 Q CB 0.496 29.214 28.738 -0.033 0.000 1.230 93 Q HN -0.170 nan 8.270 nan 0.000 0.450 94 T N 2.411 116.964 114.554 -0.001 0.000 2.781 94 T HA 0.443 4.790 4.350 -0.006 0.000 0.305 94 T C -0.991 173.713 174.700 0.006 0.000 1.001 94 T CA -0.468 61.649 62.100 0.028 0.000 0.950 94 T CB 0.005 68.896 68.868 0.039 0.000 0.955 94 T HN 0.306 nan 8.240 nan 0.000 0.471 95 L N 5.360 126.581 121.223 -0.003 0.000 2.296 95 L HA 0.460 4.796 4.340 -0.006 0.000 0.286 95 L C 0.064 176.928 176.870 -0.010 0.000 1.023 95 L CA -0.024 54.740 54.840 -0.126 0.000 0.812 95 L CB 0.073 42.026 42.059 -0.176 0.000 1.223 95 L HN 0.672 nan 8.230 nan 0.000 0.421 96 H N 4.335 123.394 119.070 -0.018 0.000 2.604 96 H HA -0.164 4.388 4.556 -0.006 0.000 0.321 96 H C 1.299 176.685 175.328 0.097 0.000 1.132 96 H CA 0.889 56.926 56.048 -0.019 0.000 1.129 96 H CB -1.388 28.278 29.762 -0.160 0.000 1.526 96 H HN 1.114 nan 8.280 nan 0.000 0.415 97 G N -1.793 107.149 108.800 0.236 0.000 2.162 97 G HA2 0.041 3.997 3.960 -0.006 0.000 0.260 97 G HA3 0.041 3.997 3.960 -0.006 0.000 0.260 97 G C 1.106 176.200 174.900 0.323 0.000 0.976 97 G CA 1.144 46.405 45.100 0.269 0.000 0.655 97 G HN 1.845 nan 8.290 nan 0.000 0.533 98 G N -0.601 108.360 108.800 0.268 0.000 2.698 98 G HA2 0.297 4.253 3.960 -0.006 0.000 0.225 98 G HA3 0.297 4.253 3.960 -0.006 0.000 0.225 98 G C -0.041 175.006 174.900 0.245 0.000 1.345 98 G CA 0.576 45.813 45.100 0.229 0.000 0.871 98 G HN 2.039 nan 8.290 nan 0.000 0.540 99 E N 0.586 120.894 120.200 0.180 0.000 2.398 99 E HA 0.386 4.732 4.350 -0.006 0.000 0.263 99 E C 0.200 176.881 176.600 0.135 0.000 1.046 99 E CA 0.398 56.890 56.400 0.154 0.000 0.908 99 E CB 0.419 30.177 29.700 0.097 0.000 0.963 99 E HN 0.627 nan 8.360 nan 0.000 0.431 100 E N 0.258 120.511 120.200 0.088 0.000 2.202 100 E HA -0.240 4.106 4.350 -0.006 0.000 0.214 100 E C -0.283 176.317 176.600 0.000 0.000 1.303 100 E CA 0.950 57.344 56.400 -0.010 0.000 0.714 100 E CB -1.475 28.225 29.700 -0.001 0.000 1.130 100 E HN 0.556 nan 8.360 nan 0.000 0.356 101 S N -0.365 115.385 115.700 0.083 0.000 2.596 101 S HA 0.329 4.795 4.470 -0.006 0.000 0.262 101 S C 1.952 176.600 174.600 0.080 0.000 1.218 101 S CA 0.047 58.340 58.200 0.156 0.000 0.998 101 S CB 0.539 63.937 63.200 0.330 0.000 1.060 101 S HN 0.434 nan 8.310 nan 0.000 0.552 102 I N 0.964 121.660 120.570 0.209 0.000 2.315 102 I HA -0.198 3.968 4.170 -0.006 0.000 0.251 102 I C 2.076 178.438 176.117 0.408 0.000 1.125 102 I CA 2.113 63.579 61.300 0.276 0.000 1.392 102 I CB -0.946 37.254 38.000 0.334 0.000 1.065 102 I HN 0.767 nan 8.210 nan 0.000 0.424 103 H N 1.366 120.583 119.070 0.244 0.000 2.546 103 H HA -0.025 4.527 4.556 -0.007 0.000 0.277 103 H C 1.838 177.236 175.328 0.118 0.000 1.004 103 H CA 1.465 57.616 56.048 0.173 0.000 1.231 103 H CB -1.034 28.814 29.762 0.143 0.000 1.382 103 H HN 0.590 nan 8.280 nan 0.000 0.580 104 T N -2.152 112.163 114.554 -0.398 0.000 3.069 104 T HA 0.179 4.525 4.350 -0.006 0.000 0.252 104 T C 0.551 175.221 174.700 -0.049 0.000 1.053 104 T CA -0.653 61.283 62.100 -0.273 0.000 0.964 104 T CB 0.495 69.127 68.868 -0.393 0.000 1.005 104 T HN -0.016 nan 8.240 nan 0.000 0.532 105 K N 1.381 121.819 120.400 0.062 0.000 2.095 105 K HA 0.499 4.815 4.320 -0.006 0.000 0.252 105 K C -0.375 176.377 176.600 0.253 0.000 0.977 105 K CA -0.833 55.512 56.287 0.097 0.000 0.900 105 K CB 1.500 34.000 32.500 -0.000 0.000 1.060 105 K HN 0.247 nan 8.250 nan 0.000 0.449 106 L N 2.479 123.820 121.223 0.197 0.000 2.268 106 L HA 0.209 4.545 4.340 -0.006 0.000 0.289 106 L C -0.426 176.653 176.870 0.348 0.000 1.064 106 L CA -0.738 54.270 54.840 0.279 0.000 0.824 106 L CB 0.063 42.240 42.059 0.196 0.000 1.202 106 L HN 0.326 nan 8.230 nan 0.000 0.433 107 W N 2.320 123.716 121.300 0.160 0.000 2.184 107 W HA 0.303 4.960 4.660 -0.005 0.000 0.338 107 W C 1.078 177.770 176.519 0.289 0.000 1.257 107 W CA -0.694 56.779 57.345 0.214 0.000 1.243 107 W CB 0.512 30.145 29.460 0.288 0.000 1.122 107 W HN 0.421 nan 8.180 nan 0.000 0.585 108 T N -0.067 114.732 114.554 0.407 0.000 2.788 108 T HA 0.614 4.960 4.350 -0.006 0.000 0.287 108 T C -0.905 174.020 174.700 0.375 0.000 1.007 108 T CA -0.231 62.029 62.100 0.267 0.000 1.005 108 T CB 0.993 69.918 68.868 0.094 0.000 1.012 108 T HN 0.471 nan 8.240 nan 0.000 0.530 109 Y N -2.492 117.859 120.300 0.085 0.000 2.624 109 Y HA 0.748 5.294 4.550 -0.006 0.000 0.334 109 Y C -1.470 174.360 175.900 -0.117 0.000 1.155 109 Y CA -1.291 56.743 58.100 -0.109 0.000 1.046 109 Y CB 1.184 39.357 38.460 -0.479 0.000 1.316 109 Y HN 0.786 nan 8.280 nan 0.000 0.457 110 E N 1.590 121.759 120.200 -0.051 0.000 2.308 110 E HA 0.601 4.948 4.350 -0.006 0.000 0.275 110 E C -1.728 174.881 176.600 0.015 0.000 0.890 110 E CA -1.273 55.093 56.400 -0.056 0.000 0.754 110 E CB 3.365 33.027 29.700 -0.063 0.000 1.207 110 E HN 0.512 nan 8.360 nan 0.000 0.426 111 V N 2.142 122.079 119.914 0.040 0.000 2.394 111 V HA 0.341 4.458 4.120 -0.006 0.000 0.282 111 V C -0.242 175.858 176.094 0.008 0.000 1.031 111 V CA -0.337 61.977 62.300 0.023 0.000 0.881 111 V CB 1.698 33.557 31.823 0.060 0.000 0.982 111 V HN 0.691 nan 8.190 nan 0.000 0.451 112 T N 3.469 118.024 114.554 0.000 0.000 2.772 112 T HA 0.241 4.588 4.350 -0.006 0.000 0.288 112 T C -0.564 174.144 174.700 0.013 0.000 0.994 112 T CA -0.318 61.785 62.100 0.005 0.000 0.951 112 T CB 0.910 69.779 68.868 0.001 0.000 0.933 112 T HN 0.713 nan 8.240 nan 0.000 0.447 113 D N 3.411 123.822 120.400 0.017 0.000 2.347 113 D HA 0.203 4.839 4.640 -0.006 0.000 0.235 113 D C 0.542 176.851 176.300 0.015 0.000 1.149 113 D CA -0.447 53.566 54.000 0.022 0.000 0.850 113 D CB 0.672 41.486 40.800 0.024 0.000 1.061 113 D HN 0.442 nan 8.370 nan 0.000 0.487 114 L N 3.134 124.366 121.223 0.014 0.000 2.700 114 L HA 0.303 4.639 4.340 -0.006 0.000 0.234 114 L C 1.741 178.614 176.870 0.005 0.000 1.156 114 L CA 0.075 54.919 54.840 0.007 0.000 0.946 114 L CB -0.140 41.921 42.059 0.003 0.000 1.216 114 L HN 0.719 nan 8.230 nan 0.000 0.493 115 G N 1.018 109.824 108.800 0.010 0.000 4.951 115 G HA2 -0.424 3.532 3.960 -0.006 0.000 0.295 115 G HA3 -0.424 3.532 3.960 -0.006 0.000 0.295 115 G C 1.017 175.918 174.900 0.002 0.000 1.540 115 G CA 0.412 45.516 45.100 0.007 0.000 1.044 115 G HN 0.303 nan 8.290 nan 0.000 0.731 116 A N 1.073 123.888 122.820 -0.008 0.000 2.119 116 A HA 0.462 4.779 4.320 -0.006 0.000 0.217 116 A C 1.016 178.580 177.584 -0.034 0.000 1.153 116 A CA 2.270 54.293 52.037 -0.024 0.000 0.692 116 A CB -0.138 18.845 19.000 -0.029 0.000 0.799 116 A HN 0.860 nan 8.150 nan 0.000 0.458 117 E N -0.404 119.789 120.200 -0.011 0.000 2.292 117 E HA 0.528 4.874 4.350 -0.006 0.000 0.272 117 E C -1.988 174.632 176.600 0.033 0.000 0.881 117 E CA -0.514 55.888 56.400 0.004 0.000 0.754 117 E CB 2.192 31.893 29.700 0.001 0.000 1.201 117 E HN -0.043 nan 8.360 nan 0.000 0.425 118 V N 4.148 124.104 119.914 0.071 0.000 2.448 118 V HA 0.315 4.431 4.120 -0.006 0.000 0.295 118 V C -0.623 175.517 176.094 0.077 0.000 1.025 118 V CA -0.707 61.638 62.300 0.075 0.000 0.859 118 V CB 1.650 33.534 31.823 0.102 0.000 0.988 118 V HN 0.681 nan 8.190 nan 0.000 0.431 119 Q N 3.237 123.056 119.800 0.033 0.000 2.312 119 Q HA 0.698 5.034 4.340 -0.006 0.000 0.263 119 Q C -1.208 174.758 176.000 -0.058 0.000 0.995 119 Q CA -0.755 55.048 55.803 -0.000 0.000 0.853 119 Q CB 2.829 31.567 28.738 -0.001 0.000 1.300 119 Q HN 0.560 nan 8.270 nan 0.000 0.448 120 V N 2.616 122.445 119.914 -0.141 0.000 2.305 120 V HA 0.260 4.376 4.120 -0.006 0.000 0.275 120 V C -0.389 175.461 176.094 -0.407 0.000 1.020 120 V CA -0.707 61.402 62.300 -0.317 0.000 0.811 120 V CB 0.931 32.487 31.823 -0.444 0.000 1.031 120 V HN 0.611 nan 8.190 nan 0.000 0.439 121 K N 4.817 125.043 120.400 -0.290 0.000 2.267 121 K HA 0.521 4.838 4.320 -0.006 0.000 0.282 121 K C -1.201 175.291 176.600 -0.181 0.000 1.078 121 K CA -0.397 55.794 56.287 -0.161 0.000 0.903 121 K CB 0.492 32.972 32.500 -0.033 0.000 1.111 121 K HN 0.424 nan 8.250 nan 0.000 0.475 122 F N 1.844 121.858 119.950 0.107 0.000 2.408 122 F HA 0.291 4.814 4.527 -0.006 0.000 0.344 122 F C 0.321 176.412 175.800 0.485 0.000 1.112 122 F CA -0.391 57.769 58.000 0.267 0.000 1.096 122 F CB 1.900 40.918 39.000 0.030 0.000 1.129 122 F HN 0.342 nan 8.300 nan 0.000 0.486 123 S N 3.732 119.845 115.700 0.689 0.000 2.542 123 S HA 0.841 5.307 4.470 -0.006 0.000 0.293 123 S C -1.450 173.260 174.600 0.183 0.000 1.089 123 S CA -0.669 57.795 58.200 0.439 0.000 0.961 123 S CB 2.153 65.473 63.200 0.200 0.000 1.062 123 S HN 0.516 nan 8.310 nan 0.000 0.483 124 L N 2.030 123.144 121.223 -0.182 0.000 2.556 124 L HA 0.648 4.985 4.340 -0.006 0.000 0.257 124 L C -1.783 174.878 176.870 -0.347 0.000 0.955 124 L CA -0.429 54.101 54.840 -0.517 0.000 0.850 124 L CB 1.876 43.040 42.059 -1.492 0.000 1.398 124 L HN 0.498 nan 8.230 nan 0.000 0.412 125 V N 2.585 122.343 119.914 -0.260 0.000 2.398 125 V HA 0.540 4.656 4.120 -0.006 0.000 0.286 125 V C -0.042 175.947 176.094 -0.176 0.000 1.026 125 V CA -0.409 61.785 62.300 -0.177 0.000 0.868 125 V CB 1.709 33.465 31.823 -0.111 0.000 0.982 125 V HN 0.779 nan 8.190 nan 0.000 0.443 126 S N 5.131 120.742 115.700 -0.149 0.000 2.399 126 S HA 0.353 4.820 4.470 -0.006 0.000 0.301 126 S C 0.169 174.733 174.600 -0.060 0.000 1.093 126 S CA -0.730 57.407 58.200 -0.104 0.000 1.077 126 S CB -0.284 62.860 63.200 -0.094 0.000 0.980 126 S HN 0.814 nan 8.310 nan 0.000 0.494 127 N N 3.408 122.084 118.700 -0.039 0.000 2.381 127 N HA 0.070 4.807 4.740 -0.006 0.000 0.241 127 N C -0.363 175.153 175.510 0.010 0.000 1.279 127 N CA -0.041 52.998 53.050 -0.018 0.000 0.896 127 N CB 0.283 38.765 38.487 -0.010 0.000 1.118 127 N HN 0.653 nan 8.380 nan 0.000 0.438 128 D N -0.236 120.171 120.400 0.010 0.000 2.493 128 D HA 0.202 4.838 4.640 -0.006 0.000 0.240 128 D C 1.206 177.535 176.300 0.047 0.000 1.142 128 D CA 1.523 55.539 54.000 0.028 0.000 0.872 128 D CB 0.074 40.886 40.800 0.020 0.000 1.173 128 D HN 0.676 nan 8.370 nan 0.000 0.467 129 G N 2.639 111.482 108.800 0.072 0.000 2.225 129 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.254 129 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.254 129 G C 0.639 175.598 174.900 0.097 0.000 0.988 129 G CA 0.403 45.551 45.100 0.080 0.000 0.625 129 G HN 0.708 nan 8.290 nan 0.000 0.527 130 T N 1.846 116.465 114.554 0.108 0.000 2.792 130 T HA 0.328 4.674 4.350 -0.006 0.000 0.286 130 T C 1.063 175.899 174.700 0.228 0.000 0.970 130 T CA 1.055 63.229 62.100 0.124 0.000 1.187 130 T CB 0.201 69.119 68.868 0.083 0.000 0.915 130 T HN 0.600 nan 8.240 nan 0.000 0.529 131 N N 1.998 120.803 118.700 0.174 0.000 2.713 131 N HA -0.239 4.498 4.740 -0.006 0.000 0.251 131 N C 1.129 176.695 175.510 0.093 0.000 1.117 131 N CA 1.902 55.069 53.050 0.196 0.000 0.770 131 N CB -1.337 37.346 38.487 0.327 0.000 1.137 131 N HN 1.150 nan 8.380 nan 0.000 0.566 132 G N -2.733 106.103 108.800 0.060 0.000 2.195 132 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.246 132 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.246 132 G C -0.103 174.733 174.900 -0.106 0.000 0.984 132 G CA 0.231 45.311 45.100 -0.034 0.000 0.633 132 G HN 0.412 nan 8.290 nan 0.000 0.525 133 Y N 2.164 122.479 120.300 0.026 0.000 2.402 133 Y HA 0.456 5.003 4.550 -0.005 0.000 0.333 133 Y C -1.626 174.245 175.900 -0.047 0.000 1.076 133 Y CA -2.010 56.076 58.100 -0.023 0.000 1.299 133 Y CB 0.680 39.141 38.460 0.002 0.000 1.197 133 Y HN 0.013 nan 8.280 nan 0.000 0.517 134 P HA 0.261 nan 4.420 nan 0.000 0.272 134 P C 0.248 177.558 177.300 0.016 0.000 1.223 134 P CA 0.177 63.265 63.100 -0.019 0.000 0.784 134 P CB 1.268 32.885 31.700 -0.140 0.000 0.923 135 G N 0.676 109.482 108.800 0.010 0.000 2.635 135 G HA2 0.303 4.259 3.960 -0.006 0.000 0.194 135 G HA3 0.303 4.259 3.960 -0.006 0.000 0.194 135 G C -1.186 173.704 174.900 -0.015 0.000 1.198 135 G CA -0.394 44.699 45.100 -0.012 0.000 0.972 135 G HN 0.562 nan 8.290 nan 0.000 0.520 136 K N 0.518 120.903 120.400 -0.025 0.000 2.202 136 K HA 0.475 4.791 4.320 -0.006 0.000 0.264 136 K C -0.799 175.756 176.600 -0.075 0.000 1.010 136 K CA -0.192 56.071 56.287 -0.040 0.000 0.940 136 K CB 0.606 33.086 32.500 -0.034 0.000 0.983 136 K HN 0.364 nan 8.250 nan 0.000 0.475 137 I N 2.987 123.496 120.570 -0.101 0.000 2.389 137 I HA 0.202 4.368 4.170 -0.006 0.000 0.288 137 I C -0.068 175.951 176.117 -0.163 0.000 0.999 137 I CA -0.569 60.629 61.300 -0.170 0.000 1.129 137 I CB 1.674 39.526 38.000 -0.247 0.000 1.288 137 I HN 0.466 nan 8.210 nan 0.000 0.444 138 E N 7.716 127.828 120.200 -0.147 0.000 2.044 138 E HA 0.431 4.778 4.350 -0.006 0.000 0.282 138 E C -0.814 175.726 176.600 -0.099 0.000 1.031 138 E CA -0.276 56.060 56.400 -0.106 0.000 0.824 138 E CB 1.114 30.774 29.700 -0.066 0.000 1.076 138 E HN 0.494 nan 8.360 nan 0.000 0.395 139 M N 1.571 121.130 119.600 -0.069 0.000 2.578 139 M HA 0.390 4.867 4.480 -0.006 0.000 0.321 139 M C -0.203 176.217 176.300 0.200 0.000 1.182 139 M CA -0.757 54.576 55.300 0.056 0.000 0.965 139 M CB 2.070 34.756 32.600 0.142 0.000 1.694 139 M HN 0.339 nan 8.290 nan 0.000 0.461 140 S N 0.639 116.517 115.700 0.296 0.000 2.540 140 S HA 0.801 5.268 4.470 -0.006 0.000 0.275 140 S C -1.259 173.499 174.600 0.262 0.000 1.123 140 S CA -0.836 57.567 58.200 0.338 0.000 0.907 140 S CB 1.815 65.129 63.200 0.189 0.000 1.081 140 S HN 0.466 nan 8.310 nan 0.000 0.476 141 V N 2.582 122.610 119.914 0.190 0.000 2.409 141 V HA 0.516 4.632 4.120 -0.006 0.000 0.290 141 V C -0.457 175.547 176.094 -0.150 0.000 1.017 141 V CA -0.382 61.814 62.300 -0.173 0.000 0.841 141 V CB 1.757 33.318 31.823 -0.436 0.000 1.003 141 V HN 1.050 nan 8.190 nan 0.000 0.426 142 T N 4.736 119.145 114.554 -0.243 0.000 2.743 142 T HA 0.434 4.780 4.350 -0.006 0.000 0.292 142 T C -0.380 174.174 174.700 -0.243 0.000 0.972 142 T CA -0.324 61.690 62.100 -0.143 0.000 0.967 142 T CB 0.059 68.917 68.868 -0.016 0.000 0.926 142 T HN 0.532 nan 8.240 nan 0.000 0.459 143 H N 2.499 121.487 119.070 -0.136 0.000 2.519 143 H HA 0.512 5.064 4.556 -0.006 0.000 0.316 143 H C 0.241 175.460 175.328 -0.181 0.000 1.065 143 H CA -0.326 55.593 56.048 -0.216 0.000 1.264 143 H CB 1.257 30.511 29.762 -0.847 0.000 1.413 143 H HN 0.689 nan 8.280 nan 0.000 0.465 144 S N 3.326 119.141 115.700 0.191 0.000 2.568 144 S HA 0.626 5.092 4.470 -0.006 0.000 0.293 144 S C -1.095 173.763 174.600 0.431 0.000 1.089 144 S CA -0.831 57.494 58.200 0.208 0.000 0.945 144 S CB 2.318 65.593 63.200 0.126 0.000 1.077 144 S HN 0.316 nan 8.310 nan 0.000 0.485 145 F N 2.177 122.223 119.950 0.160 0.000 2.556 145 F HA 0.661 5.184 4.527 -0.006 0.000 0.314 145 F C -1.185 174.685 175.800 0.117 0.000 1.106 145 F CA -0.974 57.125 58.000 0.165 0.000 0.911 145 F CB 1.984 41.064 39.000 0.133 0.000 1.190 145 F HN 0.943 nan 8.300 nan 0.000 0.448 146 D N 1.880 122.060 120.400 -0.366 0.000 2.533 146 D HA 0.259 4.895 4.640 -0.006 0.000 0.247 146 D C -0.070 175.937 176.300 -0.488 0.000 1.056 146 D CA -0.526 53.288 54.000 -0.311 0.000 1.054 146 D CB 0.780 41.502 40.800 -0.129 0.000 1.400 146 D HN 0.319 nan 8.370 nan 0.000 0.533 147 D N -0.720 119.533 120.400 -0.245 0.000 2.350 147 D HA -0.059 4.577 4.640 -0.006 0.000 0.216 147 D C 0.204 176.409 176.300 -0.158 0.000 0.968 147 D CA 0.724 54.613 54.000 -0.186 0.000 0.894 147 D CB 0.028 40.773 40.800 -0.091 0.000 0.909 147 D HN 0.399 nan 8.370 nan 0.000 0.520 148 D N 0.467 120.772 120.400 -0.158 0.000 2.328 148 D HA -0.010 4.626 4.640 -0.006 0.000 0.221 148 D C 0.221 176.466 176.300 -0.092 0.000 1.072 148 D CA -0.048 53.898 54.000 -0.090 0.000 0.850 148 D CB 0.214 40.983 40.800 -0.051 0.000 0.922 148 D HN 0.012 nan 8.370 nan 0.000 0.516 149 N N 0.852 119.440 118.700 -0.186 0.000 2.782 149 N HA -0.166 4.571 4.740 -0.006 0.000 0.251 149 N C -0.545 175.156 175.510 0.319 0.000 1.101 149 N CA 0.687 53.749 53.050 0.020 0.000 0.764 149 N CB -1.203 37.351 38.487 0.111 0.000 1.122 149 N HN 0.387 nan 8.380 nan 0.000 0.561 150 K N 0.141 120.628 120.400 0.145 0.000 2.234 150 K HA 0.215 4.531 4.320 -0.006 0.000 0.277 150 K C -0.092 176.833 176.600 0.542 0.000 1.038 150 K CA -0.590 55.883 56.287 0.309 0.000 0.888 150 K CB 0.851 33.417 32.500 0.111 0.000 1.091 150 K HN 0.152 nan 8.250 nan 0.000 0.467 151 W N 6.244 127.803 121.300 0.431 0.000 2.283 151 W HA 0.274 4.930 4.660 -0.006 0.000 0.317 151 W C -0.749 175.925 176.519 0.258 0.000 1.042 151 W CA -1.275 56.239 57.345 0.282 0.000 1.348 151 W CB 0.325 29.630 29.460 -0.258 0.000 1.216 151 W HN 0.389 nan 8.180 nan 0.000 0.404 152 K N 6.384 126.919 120.400 0.224 0.000 2.164 152 K HA 0.618 4.935 4.320 -0.006 0.000 0.258 152 K C -1.040 175.518 176.600 -0.071 0.000 0.951 152 K CA -0.632 55.639 56.287 -0.026 0.000 0.844 152 K CB 0.994 33.510 32.500 0.026 0.000 1.099 152 K HN 0.527 nan 8.250 nan 0.000 0.435 153 I N 3.646 124.100 120.570 -0.192 0.000 2.382 153 I HA 0.202 4.368 4.170 -0.006 0.000 0.286 153 I C -0.950 175.058 176.117 -0.182 0.000 1.002 153 I CA -0.926 60.209 61.300 -0.276 0.000 1.135 153 I CB 1.347 39.147 38.000 -0.333 0.000 1.288 153 I HN 0.632 nan 8.210 nan 0.000 0.448 154 H N 6.513 125.387 119.070 -0.326 0.000 2.587 154 H HA 0.484 5.036 4.556 -0.006 0.000 0.325 154 H C -1.649 173.564 175.328 -0.192 0.000 1.012 154 H CA -0.540 55.413 56.048 -0.159 0.000 1.213 154 H CB 0.695 30.412 29.762 -0.075 0.000 1.431 154 H HN 0.326 nan 8.280 nan 0.000 0.492 155 Y N 2.706 122.778 120.300 -0.379 0.000 2.334 155 Y HA 0.423 4.970 4.550 -0.006 0.000 0.328 155 Y C 0.191 175.942 175.900 -0.248 0.000 1.130 155 Y CA -0.576 57.433 58.100 -0.153 0.000 1.163 155 Y CB 1.405 39.989 38.460 0.206 0.000 1.207 155 Y HN 0.591 nan 8.280 nan 0.000 0.471 156 E N 1.328 121.610 120.200 0.137 0.000 2.331 156 E HA 0.849 5.196 4.350 -0.006 0.000 0.275 156 E C -1.508 175.206 176.600 0.191 0.000 0.895 156 E CA -1.152 55.329 56.400 0.134 0.000 0.753 156 E CB 2.467 32.182 29.700 0.025 0.000 1.216 156 E HN 0.655 nan 8.360 nan 0.000 0.434 157 A N 2.434 125.330 122.820 0.127 0.000 2.594 157 A HA 0.742 5.058 4.320 -0.006 0.000 0.296 157 A C -1.629 175.880 177.584 -0.125 0.000 1.061 157 A CA -0.551 51.403 52.037 -0.138 0.000 0.689 157 A CB 1.035 19.605 19.000 -0.717 0.000 1.280 157 A HN 0.522 nan 8.150 nan 0.000 0.406 158 I N 1.079 121.547 120.570 -0.170 0.000 2.571 158 I HA 0.455 4.622 4.170 -0.006 0.000 0.289 158 I C -0.034 175.994 176.117 -0.148 0.000 1.115 158 I CA -0.457 60.774 61.300 -0.116 0.000 1.045 158 I CB 2.290 40.259 38.000 -0.052 0.000 1.238 158 I HN 0.564 nan 8.210 nan 0.000 0.424 159 S N 2.723 118.344 115.700 -0.132 0.000 2.549 159 S HA 0.319 4.786 4.470 -0.006 0.000 0.297 159 S C 0.343 174.906 174.600 -0.062 0.000 1.115 159 S CA -0.463 57.670 58.200 -0.112 0.000 1.059 159 S CB 1.417 64.546 63.200 -0.118 0.000 1.046 159 S HN 0.593 nan 8.310 nan 0.000 0.506 160 D N 2.211 122.582 120.400 -0.049 0.000 2.277 160 D HA 0.179 4.815 4.640 -0.006 0.000 0.208 160 D C 0.038 176.326 176.300 -0.019 0.000 0.962 160 D CA 1.212 55.195 54.000 -0.029 0.000 0.865 160 D CB 0.266 41.052 40.800 -0.022 0.000 0.939 160 D HN 0.449 nan 8.370 nan 0.000 0.510 161 K N 0.338 120.724 120.400 -0.023 0.000 2.443 161 K HA 0.239 4.556 4.320 -0.006 0.000 0.251 161 K C -1.113 175.472 176.600 -0.026 0.000 0.972 161 K CA -0.898 55.381 56.287 -0.015 0.000 0.833 161 K CB 1.931 34.427 32.500 -0.008 0.000 1.317 161 K HN -0.234 nan 8.250 nan 0.000 0.441 162 D N 1.333 121.722 120.400 -0.018 0.000 2.488 162 D HA 0.074 4.710 4.640 -0.006 0.000 0.238 162 D C 0.109 176.371 176.300 -0.065 0.000 1.138 162 D CA 0.889 54.874 54.000 -0.024 0.000 0.873 162 D CB 1.206 42.002 40.800 -0.007 0.000 1.183 162 D HN 0.416 nan 8.370 nan 0.000 0.458 163 T N -0.326 114.198 114.554 -0.049 0.000 2.612 163 T HA 0.566 4.913 4.350 -0.006 0.000 0.296 163 T C -1.515 173.190 174.700 0.009 0.000 1.148 163 T CA -0.508 61.556 62.100 -0.060 0.000 1.077 163 T CB 0.617 69.475 68.868 -0.016 0.000 1.591 163 T HN 0.144 nan 8.240 nan 0.000 0.479 164 V N 0.339 120.308 119.914 0.092 0.000 2.769 164 V HA 0.975 5.091 4.120 -0.006 0.000 0.312 164 V C -1.391 174.831 176.094 0.213 0.000 1.061 164 V CA -0.840 61.538 62.300 0.130 0.000 0.931 164 V CB 1.546 33.438 31.823 0.114 0.000 1.010 164 V HN 0.771 nan 8.190 nan 0.000 0.433 165 F N 3.285 123.177 119.950 -0.097 0.000 2.651 165 F HA 0.708 5.231 4.527 -0.007 0.000 0.329 165 F C -0.702 174.910 175.800 -0.314 0.000 1.186 165 F CA -0.511 57.327 58.000 -0.270 0.000 1.046 165 F CB 2.033 40.769 39.000 -0.441 0.000 1.296 165 F HN 0.798 nan 8.300 nan 0.000 0.497 166 N N 6.623 124.898 118.700 -0.708 0.000 2.884 166 N HA 0.311 5.047 4.740 -0.006 0.000 0.211 166 N C -3.302 171.889 175.510 -0.532 0.000 1.442 166 N CA -1.164 51.603 53.050 -0.472 0.000 0.757 166 N CB 1.676 40.061 38.487 -0.170 0.000 1.461 166 N HN 0.140 nan 8.380 nan 0.000 0.557 167 P HA 0.390 nan 4.420 nan 0.000 0.279 167 P C -0.442 176.576 177.300 -0.470 0.000 1.276 167 P CA -0.144 62.607 63.100 -0.582 0.000 0.801 167 P CB 1.741 33.065 31.700 -0.627 0.000 1.127 168 T N -1.852 112.550 114.554 -0.252 0.000 2.762 168 T HA 0.626 4.973 4.350 -0.006 0.000 0.301 168 T C -1.043 173.731 174.700 0.124 0.000 1.299 168 T CA -0.663 61.369 62.100 -0.113 0.000 1.005 168 T CB 0.786 69.607 68.868 -0.078 0.000 1.377 168 T HN 0.455 nan 8.240 nan 0.000 0.504 169 G N 0.847 109.787 108.800 0.234 0.000 2.335 169 G HA2 0.416 4.372 3.960 -0.006 0.000 0.314 169 G HA3 0.416 4.372 3.960 -0.006 0.000 0.314 169 G C -0.071 174.930 174.900 0.168 0.000 1.129 169 G CA -0.163 45.106 45.100 0.282 0.000 0.912 169 G HN 0.764 nan 8.290 nan 0.000 0.443 170 H N 3.121 122.221 119.070 0.049 0.000 2.605 170 H HA 0.173 4.725 4.556 -0.006 0.000 0.308 170 H C 0.773 176.059 175.328 -0.070 0.000 1.080 170 H CA -0.225 55.789 56.048 -0.056 0.000 1.119 170 H CB 0.326 30.036 29.762 -0.088 0.000 1.479 170 H HN 0.283 nan 8.280 nan 0.000 0.537 171 V N 1.510 121.455 119.914 0.052 0.000 2.763 171 V HA -0.043 4.074 4.120 -0.006 0.000 0.306 171 V C -0.737 175.221 176.094 -0.226 0.000 1.059 171 V CA 0.267 62.531 62.300 -0.059 0.000 1.138 171 V CB 0.340 32.084 31.823 -0.131 0.000 0.940 171 V HN 0.253 nan 8.190 nan 0.000 0.489 172 Y N 5.910 126.075 120.300 -0.226 0.000 2.341 172 Y HA 0.554 5.100 4.550 -0.006 0.000 0.338 172 Y C -0.094 175.592 175.900 -0.357 0.000 0.965 172 Y CA -0.438 57.538 58.100 -0.206 0.000 1.108 172 Y CB 1.516 39.911 38.460 -0.107 0.000 1.180 172 Y HN 0.567 nan 8.280 nan 0.000 0.458 173 F N 2.292 122.310 119.950 0.113 0.000 2.377 173 F HA 0.413 4.936 4.527 -0.006 0.000 0.328 173 F C 0.387 176.224 175.800 0.061 0.000 1.094 173 F CA -0.518 57.557 58.000 0.125 0.000 1.093 173 F CB 1.090 40.211 39.000 0.201 0.000 1.214 173 F HN 0.430 nan 8.300 nan 0.000 0.518 174 N N 2.669 121.543 118.700 0.289 0.000 2.932 174 N HA 0.125 4.861 4.740 -0.006 0.000 0.242 174 N C -0.252 175.455 175.510 0.327 0.000 1.351 174 N CA -0.088 53.097 53.050 0.225 0.000 0.785 174 N CB 0.516 39.026 38.487 0.037 0.000 1.501 174 N HN 0.626 nan 8.380 nan 0.000 0.584 175 L N 1.005 122.562 121.223 0.555 0.000 2.549 175 L HA 0.012 4.349 4.340 -0.006 0.000 0.229 175 L C 1.352 178.262 176.870 0.066 0.000 1.158 175 L CA 0.457 55.391 54.840 0.155 0.000 0.842 175 L CB -0.171 41.794 42.059 -0.157 0.000 0.952 175 L HN 0.370 nan 8.230 nan 0.000 0.452 176 N N 0.794 119.602 118.700 0.179 0.000 2.494 176 N HA -0.055 4.681 4.740 -0.006 0.000 0.182 176 N C 1.635 177.210 175.510 0.108 0.000 1.076 176 N CA 1.059 54.183 53.050 0.123 0.000 0.908 176 N CB 0.219 38.801 38.487 0.158 0.000 0.967 176 N HN 0.424 nan 8.380 nan 0.000 0.449 177 G N 1.050 109.930 108.800 0.134 0.000 2.166 177 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.260 177 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.260 177 G C -0.333 174.689 174.900 0.203 0.000 0.986 177 G CA 0.642 45.849 45.100 0.179 0.000 0.683 177 G HN 0.488 nan 8.290 nan 0.000 0.527 178 D N -1.085 119.394 120.400 0.132 0.000 2.890 178 D HA 0.641 5.277 4.640 -0.006 0.000 0.233 178 D C 0.959 177.286 176.300 0.045 0.000 1.306 178 D CA 0.304 54.370 54.000 0.111 0.000 0.929 178 D CB 1.013 41.875 40.800 0.103 0.000 1.512 178 D HN 0.427 nan 8.370 nan 0.000 0.568 179 A N 2.463 125.282 122.820 -0.002 0.000 2.125 179 A HA -0.079 4.238 4.320 -0.006 0.000 0.219 179 A C 1.671 179.241 177.584 -0.023 0.000 1.156 179 A CA 1.596 53.578 52.037 -0.091 0.000 0.671 179 A CB -0.303 18.581 19.000 -0.193 0.000 0.794 179 A HN 0.535 nan 8.150 nan 0.000 0.459 180 S N -0.521 115.195 115.700 0.027 0.000 2.631 180 S HA 0.126 4.592 4.470 -0.006 0.000 0.217 180 S C 0.109 174.731 174.600 0.036 0.000 0.958 180 S CA -0.247 57.973 58.200 0.034 0.000 0.920 180 S CB -0.157 63.072 63.200 0.048 0.000 0.776 180 S HN 0.582 nan 8.310 nan 0.000 0.517 181 E N 1.977 122.199 120.200 0.037 0.000 2.165 181 E HA 0.368 4.714 4.350 -0.006 0.000 0.266 181 E C -0.800 175.825 176.600 0.041 0.000 0.889 181 E CA -0.459 55.975 56.400 0.056 0.000 0.756 181 E CB 1.674 31.423 29.700 0.082 0.000 1.131 181 E HN 0.248 nan 8.360 nan 0.000 0.411 182 S N 1.545 117.266 115.700 0.036 0.000 2.563 182 S HA -0.039 4.427 4.470 -0.006 0.000 0.284 182 S C 1.164 175.776 174.600 0.020 0.000 1.331 182 S CA -0.453 57.753 58.200 0.010 0.000 1.047 182 S CB 0.700 63.920 63.200 0.034 0.000 0.859 182 S HN 0.485 nan 8.310 nan 0.000 0.514 183 V N 2.871 122.745 119.914 -0.065 0.000 3.636 183 V HA 0.124 4.240 4.120 -0.006 0.000 0.279 183 V C 1.698 177.761 176.094 -0.051 0.000 1.263 183 V CA 1.136 63.248 62.300 -0.312 0.000 1.182 183 V CB -1.403 30.009 31.823 -0.684 0.000 0.955 183 V HN 0.981 nan 8.190 nan 0.000 0.443 184 E N 2.880 123.180 120.200 0.167 0.000 2.209 184 E HA -0.296 4.050 4.350 -0.006 0.000 0.196 184 E C 1.598 178.069 176.600 -0.214 0.000 0.993 184 E CA 1.724 58.219 56.400 0.159 0.000 0.819 184 E CB -0.637 29.235 29.700 0.287 0.000 0.745 184 E HN 0.778 nan 8.360 nan 0.000 0.477 185 N N 0.691 119.240 118.700 -0.252 0.000 2.461 185 N HA -0.067 4.669 4.740 -0.006 0.000 0.188 185 N C -0.476 175.064 175.510 0.049 0.000 1.134 185 N CA 0.243 53.010 53.050 -0.471 0.000 0.878 185 N CB -0.258 38.126 38.487 -0.172 0.000 0.972 185 N HN 0.195 nan 8.380 nan 0.000 0.456 186 H N -0.255 118.756 119.070 -0.099 0.000 2.482 186 H HA 0.654 5.206 4.556 -0.006 0.000 0.344 186 H C 0.545 175.848 175.328 -0.043 0.000 1.151 186 H CA -0.731 55.278 56.048 -0.065 0.000 1.300 186 H CB 1.160 30.867 29.762 -0.092 0.000 1.494 186 H HN 0.194 nan 8.280 nan 0.000 0.542 187 G N 1.091 109.924 108.800 0.056 0.000 2.348 187 G HA2 0.459 4.416 3.960 -0.006 0.000 0.312 187 G HA3 0.459 4.416 3.960 -0.006 0.000 0.312 187 G C -1.182 173.694 174.900 -0.041 0.000 1.126 187 G CA -0.407 44.738 45.100 0.076 0.000 0.865 187 G HN 0.460 nan 8.290 nan 0.000 0.474 188 L N 2.295 123.494 121.223 -0.040 0.000 2.362 188 L HA 0.737 5.073 4.340 -0.006 0.000 0.275 188 L C 0.028 176.887 176.870 -0.019 0.000 0.998 188 L CA -0.969 53.778 54.840 -0.155 0.000 0.820 188 L CB 1.576 43.311 42.059 -0.540 0.000 1.270 188 L HN 0.686 nan 8.230 nan 0.000 0.415 189 R N 4.590 125.036 120.500 -0.091 0.000 2.534 189 R HA 0.793 5.130 4.340 -0.006 0.000 0.301 189 R C -1.709 174.520 176.300 -0.119 0.000 0.961 189 R CA -0.986 55.089 56.100 -0.042 0.000 0.871 189 R CB 1.886 32.150 30.300 -0.059 0.000 1.170 189 R HN 0.552 nan 8.270 nan 0.000 0.446 190 L N 1.759 122.950 121.223 -0.053 0.000 2.476 190 L HA 0.502 4.838 4.340 -0.006 0.000 0.269 190 L C -0.739 176.105 176.870 -0.042 0.000 0.965 190 L CA -0.286 54.492 54.840 -0.104 0.000 0.845 190 L CB 2.172 44.138 42.059 -0.156 0.000 1.259 190 L HN 0.919 nan 8.230 nan 0.000 0.403 191 A N 4.595 127.377 122.820 -0.064 0.000 3.077 191 A HA 0.753 5.069 4.320 -0.006 0.000 0.255 191 A C 0.199 177.794 177.584 0.018 0.000 1.728 191 A CA 0.436 52.456 52.037 -0.028 0.000 1.383 191 A CB -0.982 17.987 19.000 -0.053 0.000 1.097 191 A HN 1.026 nan 8.150 nan 0.000 0.634 192 A N -0.418 122.438 122.820 0.061 0.000 2.427 192 A HA 0.640 4.956 4.320 -0.006 0.000 0.298 192 A C 0.528 178.196 177.584 0.141 0.000 1.036 192 A CA -0.260 51.855 52.037 0.130 0.000 0.701 192 A CB 1.070 20.216 19.000 0.243 0.000 1.250 192 A HN 0.327 nan 8.150 nan 0.000 0.412 193 S N 0.732 116.501 115.700 0.114 0.000 2.524 193 S HA 0.220 4.686 4.470 -0.006 0.000 0.215 193 S C 0.639 175.301 174.600 0.103 0.000 0.986 193 S CA 0.226 58.478 58.200 0.086 0.000 0.911 193 S CB 0.088 63.319 63.200 0.051 0.000 0.805 193 S HN 0.704 nan 8.310 nan 0.000 0.501 194 R N 0.348 120.935 120.500 0.145 0.000 2.771 194 R HA 0.629 4.966 4.340 -0.006 0.000 0.274 194 R C -1.200 175.219 176.300 0.197 0.000 0.987 194 R CA -0.753 55.440 56.100 0.155 0.000 0.908 194 R CB 1.895 32.256 30.300 0.102 0.000 1.213 194 R HN 0.312 nan 8.270 nan 0.000 0.468 195 F N -1.484 118.375 119.950 -0.151 0.000 2.650 195 F HA 0.761 5.285 4.527 -0.005 0.000 0.320 195 F C -1.295 174.381 175.800 -0.205 0.000 1.091 195 F CA -1.384 56.408 58.000 -0.348 0.000 0.962 195 F CB 1.483 39.968 39.000 -0.859 0.000 1.363 195 F HN 0.105 nan 8.300 nan 0.000 0.482 196 V N 3.299 122.900 119.914 -0.522 0.000 2.313 196 V HA 0.371 4.487 4.120 -0.006 0.000 0.278 196 V C -2.247 173.461 176.094 -0.644 0.000 1.017 196 V CA -1.814 60.197 62.300 -0.482 0.000 0.823 196 V CB 0.774 32.471 31.823 -0.210 0.000 1.010 196 V HN 0.533 nan 8.190 nan 0.000 0.443 197 P HA 0.326 nan 4.420 nan 0.000 0.274 197 P C -0.677 176.510 177.300 -0.188 0.000 1.231 197 P CA -0.218 62.585 63.100 -0.495 0.000 0.790 197 P CB 1.115 32.580 31.700 -0.392 0.000 0.951 198 L N 2.037 123.222 121.223 -0.063 0.000 2.360 198 L HA 0.354 4.690 4.340 -0.006 0.000 0.271 198 L C 2.086 178.934 176.870 -0.036 0.000 1.057 198 L CA -0.682 54.118 54.840 -0.067 0.000 0.803 198 L CB 0.932 42.937 42.059 -0.089 0.000 1.207 198 L HN 0.418 nan 8.230 nan 0.000 0.445 199 K N 0.576 120.952 120.400 -0.041 0.000 2.002 199 K HA -0.129 4.187 4.320 -0.006 0.000 0.209 199 K C -0.143 176.454 176.600 -0.005 0.000 1.048 199 K CA 1.944 58.217 56.287 -0.024 0.000 0.930 199 K CB 0.276 32.760 32.500 -0.027 0.000 0.714 199 K HN 0.914 nan 8.250 nan 0.000 0.438 200 D N -3.188 117.210 120.400 -0.005 0.000 3.145 200 D HA 0.013 4.649 4.640 -0.006 0.000 0.345 200 D C 0.206 176.509 176.300 0.005 0.000 1.391 200 D CA -0.705 53.300 54.000 0.008 0.000 0.930 200 D CB -0.070 40.733 40.800 0.005 0.000 1.451 200 D HN -0.282 nan 8.370 nan 0.000 0.555 201 Q N -0.304 119.503 119.800 0.013 0.000 2.368 201 Q HA -0.074 4.263 4.340 -0.006 0.000 0.210 201 Q C 1.786 177.783 176.000 -0.005 0.000 0.982 201 Q CA 2.041 57.852 55.803 0.012 0.000 0.884 201 Q CB -0.797 27.954 28.738 0.022 0.000 0.933 201 Q HN 0.779 nan 8.270 nan 0.000 0.460 202 T N -2.920 111.627 114.554 -0.013 0.000 3.035 202 T HA -0.066 4.280 4.350 -0.006 0.000 0.268 202 T C 0.493 175.165 174.700 -0.046 0.000 1.109 202 T CA 0.925 63.010 62.100 -0.024 0.000 1.119 202 T CB 0.029 68.884 68.868 -0.021 0.000 0.900 202 T HN 0.461 nan 8.240 nan 0.000 0.503 203 E N 0.352 120.521 120.200 -0.051 0.000 3.801 203 E HA -0.178 4.168 4.350 -0.006 0.000 0.319 203 E C 0.283 176.826 176.600 -0.094 0.000 0.784 203 E CA 0.594 56.944 56.400 -0.084 0.000 1.183 203 E CB -2.360 27.271 29.700 -0.115 0.000 1.601 203 E HN 0.901 nan 8.360 nan 0.000 0.441 204 I N -1.317 119.211 120.570 -0.070 0.000 2.882 204 I HA 0.233 4.400 4.170 -0.006 0.000 0.286 204 I C 1.320 177.394 176.117 -0.073 0.000 1.139 204 I CA -1.051 60.207 61.300 -0.069 0.000 1.379 204 I CB 0.372 38.342 38.000 -0.050 0.000 1.410 204 I HN -0.109 nan 8.210 nan 0.000 0.594 205 V N 2.151 122.020 119.914 -0.074 0.000 2.872 205 V HA 0.142 4.258 4.120 -0.006 0.000 0.307 205 V C 1.413 177.465 176.094 -0.070 0.000 1.072 205 V CA -0.157 62.094 62.300 -0.083 0.000 1.148 205 V CB 0.769 32.542 31.823 -0.082 0.000 0.954 205 V HN 0.998 nan 8.190 nan 0.000 0.490 206 R N 2.587 123.038 120.500 -0.081 0.000 2.119 206 R HA 0.222 4.558 4.340 -0.006 0.000 0.222 206 R C 1.627 177.894 176.300 -0.054 0.000 1.088 206 R CA 1.501 57.563 56.100 -0.062 0.000 0.984 206 R CB -0.112 30.147 30.300 -0.068 0.000 0.884 206 R HN 1.341 nan 8.270 nan 0.000 0.447 207 G N 0.105 108.868 108.800 -0.062 0.000 2.624 207 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.190 207 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.190 207 G C -0.672 174.198 174.900 -0.050 0.000 1.008 207 G CA 0.041 45.112 45.100 -0.048 0.000 0.731 207 G HN 0.514 nan 8.290 nan 0.000 0.478 208 D N 0.387 120.748 120.400 -0.066 0.000 2.340 208 D HA 0.637 5.273 4.640 -0.006 0.000 0.243 208 D C -0.177 176.068 176.300 -0.092 0.000 0.988 208 D CA -0.888 53.075 54.000 -0.062 0.000 0.959 208 D CB 1.736 42.506 40.800 -0.049 0.000 1.226 208 D HN 0.257 nan 8.370 nan 0.000 0.509 209 I N 0.676 121.207 120.570 -0.064 0.000 2.355 209 I HA 0.209 4.375 4.170 -0.006 0.000 0.288 209 I C -0.377 175.726 176.117 -0.024 0.000 0.999 209 I CA -1.070 60.194 61.300 -0.061 0.000 1.163 209 I CB 1.863 39.847 38.000 -0.026 0.000 1.316 209 I HN 0.036 nan 8.210 nan 0.000 0.454 210 V N 5.329 125.236 119.914 -0.011 0.000 2.472 210 V HA 0.177 4.293 4.120 -0.006 0.000 0.290 210 V C 0.190 176.391 176.094 0.178 0.000 1.037 210 V CA -0.610 61.752 62.300 0.103 0.000 0.908 210 V CB 1.793 33.726 31.823 0.183 0.000 0.985 210 V HN 0.675 nan 8.190 nan 0.000 0.454 211 D N 3.616 124.081 120.400 0.109 0.000 2.343 211 D HA 0.180 4.817 4.640 -0.006 0.000 0.255 211 D C 0.464 176.797 176.300 0.056 0.000 1.187 211 D CA -0.287 53.760 54.000 0.078 0.000 0.875 211 D CB 1.473 42.299 40.800 0.042 0.000 1.136 211 D HN 0.546 nan 8.370 nan 0.000 0.469 212 I N 0.745 121.330 120.570 0.026 0.000 3.976 212 I HA 0.203 4.370 4.170 -0.006 0.000 0.337 212 I C 0.596 176.673 176.117 -0.066 0.000 1.359 212 I CA -0.598 60.663 61.300 -0.065 0.000 1.098 212 I CB -0.193 37.686 38.000 -0.202 0.000 1.027 212 I HN 0.007 nan 8.210 nan 0.000 0.394 213 K N 3.205 123.586 120.400 -0.032 0.000 2.511 213 K HA -0.006 4.310 4.320 -0.006 0.000 0.280 213 K C 0.179 176.741 176.600 -0.064 0.000 1.008 213 K CA 0.525 56.786 56.287 -0.043 0.000 1.050 213 K CB -0.094 32.391 32.500 -0.024 0.000 0.889 213 K HN 0.335 nan 8.250 nan 0.000 0.484 214 N N 0.268 118.916 118.700 -0.086 0.000 2.741 214 N HA -0.175 4.561 4.740 -0.006 0.000 0.250 214 N C -0.104 175.341 175.510 -0.107 0.000 1.115 214 N CA 1.683 54.677 53.050 -0.094 0.000 0.724 214 N CB -1.615 36.833 38.487 -0.064 0.000 1.090 214 N HN 0.853 nan 8.380 nan 0.000 0.558 215 T N -4.173 110.298 114.554 -0.138 0.000 2.870 215 T HA 0.386 4.732 4.350 -0.006 0.000 0.277 215 T C 0.687 175.261 174.700 -0.209 0.000 1.000 215 T CA -0.643 61.370 62.100 -0.145 0.000 0.982 215 T CB 1.665 70.447 68.868 -0.143 0.000 1.249 215 T HN -0.209 nan 8.240 nan 0.000 0.589 216 D N -0.095 120.189 120.400 -0.193 0.000 2.378 216 D HA 0.085 4.722 4.640 -0.006 0.000 0.227 216 D C 1.168 177.270 176.300 -0.330 0.000 1.012 216 D CA 0.511 54.366 54.000 -0.242 0.000 0.905 216 D CB -0.008 40.707 40.800 -0.142 0.000 0.895 216 D HN 0.402 nan 8.370 nan 0.000 0.532 217 L N 0.091 121.145 121.223 -0.283 0.000 2.769 217 L HA 0.129 4.465 4.340 -0.006 0.000 0.240 217 L C 0.362 177.133 176.870 -0.166 0.000 1.163 217 L CA -0.171 54.579 54.840 -0.148 0.000 0.962 217 L CB 0.601 42.535 42.059 -0.208 0.000 1.258 217 L HN -0.248 nan 8.230 nan 0.000 0.513 218 D N -0.001 120.169 120.400 -0.383 0.000 2.411 218 D HA 0.117 4.753 4.640 -0.006 0.000 0.225 218 D C 0.142 176.139 176.300 -0.505 0.000 1.156 218 D CA -0.207 53.622 54.000 -0.285 0.000 0.874 218 D CB 0.551 41.230 40.800 -0.202 0.000 1.034 218 D HN -0.002 nan 8.370 nan 0.000 0.502 219 F N 2.190 122.076 119.950 -0.107 0.000 2.647 219 F HA 0.299 4.822 4.527 -0.006 0.000 0.300 219 F C 2.069 177.807 175.800 -0.103 0.000 1.106 219 F CA -0.481 57.444 58.000 -0.126 0.000 1.313 219 F CB 0.269 39.161 39.000 -0.180 0.000 1.007 219 F HN 0.204 nan 8.300 nan 0.000 0.536 220 R N 0.021 120.528 120.500 0.012 0.000 2.103 220 R HA -0.127 4.209 4.340 -0.006 0.000 0.242 220 R C 0.499 176.794 176.300 -0.010 0.000 1.142 220 R CA 1.043 57.143 56.100 -0.001 0.000 0.960 220 R CB -0.176 30.115 30.300 -0.014 0.000 0.858 220 R HN 0.173 nan 8.270 nan 0.000 0.439 221 Q N 1.110 120.895 119.800 -0.024 0.000 2.271 221 Q HA 0.109 4.446 4.340 -0.006 0.000 0.258 221 Q C -0.712 175.287 176.000 -0.001 0.000 0.936 221 Q CA -0.195 55.595 55.803 -0.021 0.000 0.909 221 Q CB 1.615 30.331 28.738 -0.037 0.000 1.253 221 Q HN 0.189 nan 8.270 nan 0.000 0.440 222 E N 2.933 123.145 120.200 0.019 0.000 2.502 222 E HA -0.058 4.288 4.350 -0.006 0.000 0.261 222 E C -0.599 176.030 176.600 0.049 0.000 0.974 222 E CA 0.591 57.024 56.400 0.055 0.000 0.936 222 E CB 0.489 30.218 29.700 0.049 0.000 0.926 222 E HN 0.502 nan 8.360 nan 0.000 0.459 223 K N 3.029 123.498 120.400 0.115 0.000 2.536 223 K HA 0.273 4.589 4.320 -0.006 0.000 0.269 223 K C -0.836 175.845 176.600 0.135 0.000 0.965 223 K CA -1.089 55.227 56.287 0.049 0.000 0.860 223 K CB 1.113 33.556 32.500 -0.095 0.000 1.423 223 K HN 0.235 nan 8.250 nan 0.000 0.438 224 Q N 1.585 121.408 119.800 0.038 0.000 2.392 224 Q HA 0.101 4.437 4.340 -0.006 0.000 0.262 224 Q C 1.108 177.147 176.000 0.064 0.000 1.003 224 Q CA 0.128 55.963 55.803 0.053 0.000 0.888 224 Q CB 0.880 29.665 28.738 0.079 0.000 1.260 224 Q HN 0.697 nan 8.270 nan 0.000 0.435 225 L N 1.153 122.318 121.223 -0.097 0.000 2.201 225 L HA -0.220 4.116 4.340 -0.006 0.000 0.212 225 L C 2.252 178.788 176.870 -0.556 0.000 1.105 225 L CA 1.335 55.928 54.840 -0.411 0.000 0.775 225 L CB -0.432 41.250 42.059 -0.628 0.000 0.913 225 L HN 0.683 nan 8.230 nan 0.000 0.440 226 S N -0.528 115.067 115.700 -0.174 0.000 2.420 226 S HA -0.206 4.260 4.470 -0.006 0.000 0.237 226 S C 1.674 176.272 174.600 -0.003 0.000 1.023 226 S CA 1.316 59.537 58.200 0.034 0.000 0.991 226 S CB -0.558 62.789 63.200 0.245 0.000 0.792 226 S HN 0.489 nan 8.310 nan 0.000 0.488 227 N N 2.337 121.011 118.700 -0.043 0.000 2.166 227 N HA 0.013 4.749 4.740 -0.006 0.000 0.186 227 N C 1.952 177.419 175.510 -0.071 0.000 1.019 227 N CA 1.433 54.448 53.050 -0.058 0.000 0.856 227 N CB -0.574 37.840 38.487 -0.121 0.000 0.993 227 N HN 0.649 nan 8.380 nan 0.000 0.426 228 A N 0.698 123.457 122.820 -0.102 0.000 1.874 228 A HA 0.057 4.373 4.320 -0.006 0.000 0.214 228 A C 1.999 179.571 177.584 -0.020 0.000 1.189 228 A CA 0.557 52.549 52.037 -0.075 0.000 0.615 228 A CB -0.871 18.104 19.000 -0.042 0.000 0.830 228 A HN 0.211 nan 8.150 nan 0.000 0.443 229 F N 0.575 120.503 119.950 -0.038 0.000 2.216 229 F HA -0.179 4.344 4.527 -0.006 0.000 0.300 229 F C 1.962 177.798 175.800 0.059 0.000 1.085 229 F CA 0.773 58.734 58.000 -0.064 0.000 1.326 229 F CB -0.176 38.736 39.000 -0.146 0.000 1.027 229 F HN 0.215 nan 8.300 nan 0.000 0.497 230 N N 0.024 118.860 118.700 0.227 0.000 2.463 230 N HA -0.059 4.677 4.740 -0.006 0.000 0.181 230 N C 0.689 176.267 175.510 0.114 0.000 1.078 230 N CA 0.250 53.400 53.050 0.166 0.000 0.902 230 N CB -0.197 38.362 38.487 0.121 0.000 0.970 230 N HN -0.027 nan 8.380 nan 0.000 0.451 231 S N 1.668 117.424 115.700 0.093 0.000 2.560 231 S HA 0.004 4.471 4.470 -0.006 0.000 0.284 231 S C 0.988 175.635 174.600 0.079 0.000 1.327 231 S CA -0.472 57.763 58.200 0.059 0.000 1.055 231 S CB 0.315 63.531 63.200 0.026 0.000 0.868 231 S HN 0.419 nan 8.310 nan 0.000 0.506 232 N N 4.371 123.105 118.700 0.057 0.000 2.235 232 N HA 0.115 4.851 4.740 -0.006 0.000 0.209 232 N C 0.019 175.563 175.510 0.058 0.000 1.122 232 N CA -0.121 52.968 53.050 0.064 0.000 0.845 232 N CB -0.426 38.094 38.487 0.056 0.000 1.004 232 N HN 0.552 nan 8.380 nan 0.000 0.499 233 M N 0.593 120.222 119.600 0.048 0.000 2.246 233 M HA -0.054 4.423 4.480 -0.006 0.000 0.327 233 M C 1.737 178.082 176.300 0.076 0.000 1.090 233 M CA 0.282 55.609 55.300 0.046 0.000 1.087 233 M CB 0.745 33.357 32.600 0.021 0.000 1.587 233 M HN 0.190 nan 8.290 nan 0.000 0.444 234 E N 1.773 122.020 120.200 0.079 0.000 2.070 234 E HA -0.251 4.095 4.350 -0.006 0.000 0.197 234 E C 1.470 178.146 176.600 0.127 0.000 1.004 234 E CA 1.785 58.240 56.400 0.092 0.000 0.805 234 E CB 0.120 29.867 29.700 0.079 0.000 0.744 234 E HN 0.657 nan 8.360 nan 0.000 0.451 235 Q N 0.080 119.974 119.800 0.157 0.000 2.119 235 Q HA -0.088 4.249 4.340 -0.006 0.000 0.201 235 Q C 2.435 178.588 176.000 0.255 0.000 0.972 235 Q CA 0.967 56.907 55.803 0.228 0.000 0.847 235 Q CB -0.241 28.663 28.738 0.276 0.000 0.903 235 Q HN 0.245 nan 8.270 nan 0.000 0.433 236 V N 1.360 121.384 119.914 0.183 0.000 2.307 236 V HA -0.261 3.856 4.120 -0.006 0.000 0.245 236 V C 2.335 178.558 176.094 0.215 0.000 1.045 236 V CA 1.747 64.172 62.300 0.207 0.000 1.024 236 V CB -0.540 31.375 31.823 0.153 0.000 0.651 236 V HN 0.382 nan 8.190 nan 0.000 0.449 237 Q N -0.716 119.184 119.800 0.167 0.000 2.170 237 Q HA -0.210 4.126 4.340 -0.006 0.000 0.203 237 Q C 2.259 178.348 176.000 0.148 0.000 0.976 237 Q CA 1.492 57.384 55.803 0.148 0.000 0.858 237 Q CB -0.322 28.482 28.738 0.110 0.000 0.907 237 Q HN 0.525 nan 8.270 nan 0.000 0.433 238 L N 0.702 122.019 121.223 0.156 0.000 2.012 238 L HA -0.150 4.186 4.340 -0.006 0.000 0.210 238 L C 2.067 179.027 176.870 0.150 0.000 1.073 238 L CA 1.781 56.705 54.840 0.139 0.000 0.748 238 L CB -0.378 41.770 42.059 0.149 0.000 0.891 238 L HN 0.205 nan 8.230 nan 0.000 0.431 239 V N -4.177 115.860 119.914 0.205 0.000 3.621 239 V HA 0.207 4.324 4.120 -0.006 0.000 0.285 239 V C 0.623 176.868 176.094 0.252 0.000 1.346 239 V CA -0.052 62.376 62.300 0.213 0.000 1.104 239 V CB -0.552 31.413 31.823 0.236 0.000 0.913 239 V HN 0.498 nan 8.190 nan 0.000 0.432 240 K N 0.703 121.256 120.400 0.255 0.000 3.096 240 K HA -0.134 4.183 4.320 -0.006 0.000 0.266 240 K C 0.528 177.391 176.600 0.439 0.000 1.043 240 K CA 0.949 57.424 56.287 0.313 0.000 0.758 240 K CB -2.302 30.356 32.500 0.263 0.000 1.260 240 K HN 1.392 nan 8.250 nan 0.000 0.481 241 G N -0.857 108.169 108.800 0.376 0.000 2.384 241 G HA2 0.177 4.134 3.960 -0.006 0.000 0.150 241 G HA3 0.177 4.134 3.960 -0.006 0.000 0.150 241 G C -1.291 173.812 174.900 0.338 0.000 1.269 241 G CA -0.491 44.816 45.100 0.345 0.000 1.094 241 G HN 0.104 nan 8.290 nan 0.000 0.467 242 I N 0.932 121.688 120.570 0.310 0.000 2.474 242 I HA 0.630 4.796 4.170 -0.006 0.000 0.294 242 I C -1.078 175.311 176.117 0.453 0.000 1.005 242 I CA -0.423 61.138 61.300 0.436 0.000 1.113 242 I CB 2.134 40.324 38.000 0.317 0.000 1.289 242 I HN 0.444 nan 8.210 nan 0.000 0.436 243 D N 3.867 124.574 120.400 0.512 0.000 3.602 243 D HA 0.259 4.895 4.640 -0.006 0.000 0.275 243 D C -1.061 175.135 176.300 -0.174 0.000 1.348 243 D CA -0.306 53.838 54.000 0.240 0.000 0.768 243 D CB 0.222 41.094 40.800 0.120 0.000 1.373 243 D HN 0.560 nan 8.370 nan 0.000 0.683 244 H N -0.993 118.232 119.070 0.259 0.000 2.980 244 H HA 0.566 5.118 4.556 -0.006 0.000 0.367 244 H C -2.514 172.922 175.328 0.180 0.000 1.206 244 H CA -1.553 54.586 56.048 0.152 0.000 1.126 244 H CB 2.027 31.877 29.762 0.145 0.000 1.838 244 H HN -0.095 nan 8.280 nan 0.000 0.552 245 P HA 0.194 nan 4.420 nan 0.000 0.285 245 P C -1.054 176.271 177.300 0.041 0.000 1.259 245 P CA -0.216 62.970 63.100 0.142 0.000 0.794 245 P CB 0.515 32.241 31.700 0.043 0.000 0.940 246 F N 1.964 122.023 119.950 0.181 0.000 2.458 246 F HA 0.389 4.912 4.527 -0.006 0.000 0.336 246 F C 0.388 176.258 175.800 0.116 0.000 1.114 246 F CA -0.709 57.400 58.000 0.181 0.000 0.987 246 F CB 1.123 40.217 39.000 0.156 0.000 1.130 246 F HN -0.029 nan 8.300 nan 0.000 0.458 247 L N 5.007 126.366 121.223 0.225 0.000 2.260 247 L HA 0.363 4.700 4.340 -0.006 0.000 0.289 247 L C -0.341 176.609 176.870 0.133 0.000 1.057 247 L CA -0.622 54.303 54.840 0.142 0.000 0.811 247 L CB 0.650 42.762 42.059 0.088 0.000 1.184 247 L HN 0.466 nan 8.230 nan 0.000 0.429 248 L N 3.525 124.808 121.223 0.100 0.000 2.455 248 L HA 0.010 4.346 4.340 -0.006 0.000 0.272 248 L C 1.038 177.938 176.870 0.051 0.000 1.174 248 L CA -0.198 54.682 54.840 0.067 0.000 0.869 248 L CB 0.521 42.601 42.059 0.036 0.000 1.130 248 L HN 0.599 nan 8.230 nan 0.000 0.474 249 D N 1.244 121.670 120.400 0.043 0.000 2.149 249 D HA -0.063 4.573 4.640 -0.006 0.000 0.201 249 D C 0.299 176.611 176.300 0.020 0.000 0.972 249 D CA 1.390 55.409 54.000 0.032 0.000 0.835 249 D CB 0.231 41.046 40.800 0.026 0.000 0.966 249 D HN 0.558 nan 8.370 nan 0.000 0.476 250 Q N 0.158 119.966 119.800 0.013 0.000 2.304 250 Q HA 0.470 4.806 4.340 -0.006 0.000 0.270 250 Q C -0.668 175.337 176.000 0.008 0.000 1.035 250 Q CA -0.440 55.368 55.803 0.009 0.000 0.781 250 Q CB 2.917 31.658 28.738 0.005 0.000 1.261 250 Q HN 0.005 nan 8.270 nan 0.000 0.444 251 L N 1.201 122.431 121.223 0.011 0.000 2.379 251 L HA 0.873 5.210 4.340 -0.006 0.000 0.269 251 L C 0.491 177.369 176.870 0.013 0.000 1.084 251 L CA -0.511 54.336 54.840 0.011 0.000 0.802 251 L CB 1.252 43.319 42.059 0.012 0.000 1.175 251 L HN 0.908 nan 8.230 nan 0.000 0.448 252 G N 1.112 109.921 108.800 0.016 0.000 2.653 252 G HA2 -0.048 3.908 3.960 -0.006 0.000 0.656 252 G HA3 -0.048 3.908 3.960 -0.006 0.000 0.656 252 G C -0.366 174.561 174.900 0.044 0.000 1.419 252 G CA -0.837 44.276 45.100 0.022 0.000 0.862 252 G HN 0.432 nan 8.290 nan 0.000 0.639 253 L N 1.339 122.588 121.223 0.044 0.000 2.261 253 L HA 0.033 4.369 4.340 -0.006 0.000 0.216 253 L C 2.640 179.588 176.870 0.130 0.000 1.114 253 L CA 2.805 57.689 54.840 0.074 0.000 0.777 253 L CB -0.393 41.675 42.059 0.015 0.000 0.910 253 L HN 0.802 nan 8.230 nan 0.000 0.440 254 D N -1.207 119.246 120.400 0.088 0.000 2.269 254 D HA -0.153 4.484 4.640 -0.006 0.000 0.208 254 D C 0.584 177.013 176.300 0.215 0.000 0.963 254 D CA 0.371 54.426 54.000 0.092 0.000 0.864 254 D CB -0.019 40.803 40.800 0.036 0.000 0.936 254 D HN 0.250 nan 8.370 nan 0.000 0.505 255 K N 1.147 121.665 120.400 0.195 0.000 2.234 255 K HA 0.145 4.461 4.320 -0.006 0.000 0.282 255 K C 0.054 176.671 176.600 0.028 0.000 1.039 255 K CA -0.415 55.949 56.287 0.127 0.000 0.928 255 K CB 1.722 34.237 32.500 0.026 0.000 1.039 255 K HN -0.014 nan 8.250 nan 0.000 0.470 256 E N 3.444 123.572 120.200 -0.121 0.000 2.081 256 E HA -0.084 4.262 4.350 -0.006 0.000 0.270 256 E C 0.230 176.564 176.600 -0.444 0.000 1.180 256 E CA -0.123 55.890 56.400 -0.645 0.000 0.926 256 E CB 0.483 29.953 29.700 -0.384 0.000 1.035 256 E HN 0.459 nan 8.360 nan 0.000 0.418 257 Q N 1.946 121.448 119.800 -0.498 0.000 2.245 257 Q HA 0.061 4.397 4.340 -0.006 0.000 0.201 257 Q C 0.156 175.969 176.000 -0.313 0.000 0.955 257 Q CA 0.777 56.397 55.803 -0.304 0.000 0.870 257 Q CB 0.541 29.137 28.738 -0.236 0.000 0.945 257 Q HN 0.497 nan 8.270 nan 0.000 0.461 258 A N 0.320 122.877 122.820 -0.439 0.000 2.604 258 A HA 0.708 5.024 4.320 -0.006 0.000 0.295 258 A C -1.281 176.010 177.584 -0.487 0.000 1.067 258 A CA -0.703 51.064 52.037 -0.450 0.000 0.683 258 A CB 1.846 20.488 19.000 -0.597 0.000 1.281 258 A HN 0.083 nan 8.150 nan 0.000 0.407 259 R N 1.107 121.361 120.500 -0.408 0.000 2.533 259 R HA 0.590 4.926 4.340 -0.006 0.000 0.288 259 R C -2.395 173.722 176.300 -0.305 0.000 1.039 259 R CA -0.636 55.261 56.100 -0.338 0.000 0.909 259 R CB 1.474 31.640 30.300 -0.223 0.000 1.195 259 R HN 0.740 nan 8.270 nan 0.000 0.438 260 L N 3.445 124.486 121.223 -0.303 0.000 2.305 260 L HA 0.545 4.881 4.340 -0.006 0.000 0.284 260 L C -1.256 175.497 176.870 -0.194 0.000 1.013 260 L CA 0.183 54.912 54.840 -0.185 0.000 0.819 260 L CB 2.096 44.106 42.059 -0.082 0.000 1.227 260 L HN 0.639 nan 8.230 nan 0.000 0.417 261 T N 5.631 120.034 114.554 -0.252 0.000 2.876 261 T HA 0.665 5.011 4.350 -0.006 0.000 0.289 261 T C -1.386 172.896 174.700 -0.698 0.000 1.014 261 T CA -0.364 61.490 62.100 -0.410 0.000 0.986 261 T CB 1.645 70.274 68.868 -0.398 0.000 1.021 261 T HN 0.464 nan 8.240 nan 0.000 0.458 262 L N 3.615 124.500 121.223 -0.563 0.000 2.446 262 L HA 0.463 4.800 4.340 -0.006 0.000 0.268 262 L C -0.030 176.737 176.870 -0.171 0.000 0.975 262 L CA 0.161 54.717 54.840 -0.474 0.000 0.848 262 L CB 0.490 42.195 42.059 -0.589 0.000 1.225 262 L HN 0.699 nan 8.230 nan 0.000 0.410 263 D N 2.007 122.487 120.400 0.134 0.000 3.771 263 D HA -0.291 4.345 4.640 -0.006 0.000 0.145 263 D C 0.132 176.457 176.300 0.040 0.000 0.892 263 D CA 1.895 55.989 54.000 0.156 0.000 1.080 263 D CB -0.103 40.764 40.800 0.111 0.000 0.498 263 D HN 0.700 nan 8.370 nan 0.000 0.499 264 D N 0.551 120.971 120.400 0.034 0.000 2.347 264 D HA 0.034 4.671 4.640 -0.006 0.000 0.213 264 D C 0.277 176.555 176.300 -0.036 0.000 0.985 264 D CA 0.759 54.765 54.000 0.009 0.000 0.879 264 D CB 0.024 40.845 40.800 0.034 0.000 0.919 264 D HN 0.136 nan 8.370 nan 0.000 0.526 265 T N 0.512 115.023 114.554 -0.072 0.000 2.806 265 T HA 0.431 4.777 4.350 -0.006 0.000 0.290 265 T C 0.275 174.893 174.700 -0.137 0.000 0.966 265 T CA -0.564 61.478 62.100 -0.098 0.000 1.060 265 T CB 1.552 70.353 68.868 -0.112 0.000 0.927 265 T HN -0.005 nan 8.240 nan 0.000 0.485 266 S N 2.550 118.189 115.700 -0.101 0.000 2.546 266 S HA 0.739 5.206 4.470 -0.006 0.000 0.274 266 S C -1.223 173.320 174.600 -0.095 0.000 1.121 266 S CA -1.025 57.106 58.200 -0.114 0.000 0.887 266 S CB 1.258 64.404 63.200 -0.088 0.000 1.094 266 S HN 0.428 nan 8.310 nan 0.000 0.474 267 I N 2.455 122.933 120.570 -0.154 0.000 2.389 267 I HA 0.452 4.619 4.170 -0.006 0.000 0.288 267 I C -0.037 175.993 176.117 -0.144 0.000 0.999 267 I CA -0.438 60.773 61.300 -0.150 0.000 1.129 267 I CB 1.188 38.956 38.000 -0.387 0.000 1.288 267 I HN 0.711 nan 8.210 nan 0.000 0.444 268 S N 5.030 120.737 115.700 0.011 0.000 2.525 268 S HA 0.699 5.165 4.470 -0.006 0.000 0.290 268 S C -0.110 174.387 174.600 -0.171 0.000 1.152 268 S CA -0.595 57.544 58.200 -0.100 0.000 1.072 268 S CB 2.357 65.623 63.200 0.110 0.000 1.027 268 S HN 0.328 nan 8.310 nan 0.000 0.500 269 V N 3.742 123.338 119.914 -0.529 0.000 2.448 269 V HA 0.577 4.693 4.120 -0.006 0.000 0.295 269 V C -1.194 174.446 176.094 -0.755 0.000 1.025 269 V CA -0.558 61.425 62.300 -0.528 0.000 0.859 269 V CB 0.622 32.132 31.823 -0.522 0.000 0.988 269 V HN 0.749 nan 8.190 nan 0.000 0.431 270 F N 2.003 121.794 119.950 -0.265 0.000 2.546 270 F HA 0.845 5.368 4.527 -0.006 0.000 0.320 270 F C 0.313 175.993 175.800 -0.200 0.000 1.076 270 F CA -0.564 57.327 58.000 -0.180 0.000 0.928 270 F CB 2.449 41.375 39.000 -0.123 0.000 1.189 270 F HN 0.472 nan 8.300 nan 0.000 0.465 271 T N -0.319 114.258 114.554 0.038 0.000 2.786 271 T HA 0.253 4.600 4.350 -0.006 0.000 0.316 271 T C -0.696 174.013 174.700 0.015 0.000 1.503 271 T CA -0.618 61.479 62.100 -0.005 0.000 1.019 271 T CB 1.282 70.121 68.868 -0.049 0.000 1.415 271 T HN 0.710 nan 8.240 nan 0.000 0.496 272 D N 1.031 121.438 120.400 0.011 0.000 2.349 272 D HA 0.116 4.752 4.640 -0.006 0.000 0.214 272 D C 0.389 176.689 176.300 -0.000 0.000 1.063 272 D CA 0.056 54.059 54.000 0.006 0.000 0.847 272 D CB 0.289 41.089 40.800 0.000 0.000 0.933 272 D HN 0.296 nan 8.370 nan 0.000 0.513 273 Q N 0.910 120.710 119.800 0.001 0.000 2.312 273 Q HA 0.223 4.560 4.340 -0.006 0.000 0.236 273 Q C -1.604 174.404 176.000 0.014 0.000 0.965 273 Q CA -1.498 54.308 55.803 0.005 0.000 0.894 273 Q CB 1.035 29.775 28.738 0.003 0.000 1.225 273 Q HN 0.095 nan 8.270 nan 0.000 0.478 274 P HA 0.006 nan 4.420 nan 0.000 0.245 274 P C -0.072 177.256 177.300 0.047 0.000 1.203 274 P CA 0.529 63.647 63.100 0.030 0.000 0.792 274 P CB 0.673 32.391 31.700 0.030 0.000 0.997 275 S N -0.779 114.953 115.700 0.054 0.000 2.651 275 S HA 0.689 5.155 4.470 -0.006 0.000 0.279 275 S C -1.062 173.599 174.600 0.102 0.000 1.148 275 S CA -0.845 57.408 58.200 0.090 0.000 0.837 275 S CB 1.401 64.658 63.200 0.095 0.000 1.138 275 S HN -0.124 nan 8.310 nan 0.000 0.478 276 I N 1.703 122.373 120.570 0.166 0.000 2.468 276 I HA 0.380 4.547 4.170 -0.006 0.000 0.285 276 I C -1.124 175.148 176.117 0.259 0.000 1.039 276 I CA -0.983 60.427 61.300 0.183 0.000 1.074 276 I CB 2.145 40.252 38.000 0.177 0.000 1.228 276 I HN 0.458 nan 8.210 nan 0.000 0.436 277 V N 7.411 127.439 119.914 0.191 0.000 2.406 277 V HA 0.384 4.501 4.120 -0.006 0.000 0.272 277 V C 0.189 176.385 176.094 0.170 0.000 1.043 277 V CA -0.178 62.241 62.300 0.197 0.000 0.915 277 V CB 1.392 33.272 31.823 0.095 0.000 0.988 277 V HN 0.458 nan 8.190 nan 0.000 0.466 278 I N 5.828 126.557 120.570 0.265 0.000 2.378 278 I HA 0.445 4.612 4.170 -0.006 0.000 0.291 278 I C -0.907 175.324 176.117 0.190 0.000 0.992 278 I CA -0.393 60.973 61.300 0.111 0.000 1.154 278 I CB 1.552 39.576 38.000 0.039 0.000 1.315 278 I HN 0.519 nan 8.210 nan 0.000 0.448 279 F N 5.299 125.171 119.950 -0.130 0.000 2.518 279 F HA 0.368 4.892 4.527 -0.005 0.000 0.323 279 F C 0.566 176.322 175.800 -0.073 0.000 1.129 279 F CA -0.916 57.039 58.000 -0.075 0.000 0.920 279 F CB 1.758 40.708 39.000 -0.084 0.000 1.160 279 F HN 0.426 nan 8.300 nan 0.000 0.440 280 T N 3.144 117.289 114.554 -0.682 0.000 3.260 280 T HA 0.505 4.851 4.350 -0.006 0.000 0.254 280 T C 0.638 174.857 174.700 -0.802 0.000 0.951 280 T CA -0.003 61.772 62.100 -0.542 0.000 0.918 280 T CB -0.518 68.274 68.868 -0.126 0.000 1.098 280 T HN 1.611 nan 8.240 nan 0.000 0.563 281 A N 1.819 123.736 122.820 -1.504 0.000 2.415 281 A HA -0.174 4.142 4.320 -0.006 0.000 0.292 281 A C 0.678 177.680 177.584 -0.971 0.000 1.452 281 A CA 0.300 51.633 52.037 -1.173 0.000 0.750 281 A CB -2.234 16.583 19.000 -0.305 0.000 1.099 281 A HN 0.706 nan 8.150 nan 0.000 0.391 282 N N 0.339 118.478 118.700 -0.935 0.000 3.111 282 N HA 0.246 4.982 4.740 -0.006 0.000 0.302 282 N C 0.286 175.786 175.510 -0.015 0.000 1.317 282 N CA 0.208 53.057 53.050 -0.336 0.000 1.151 282 N CB -0.478 38.033 38.487 0.039 0.000 1.456 282 N HN 0.693 nan 8.380 nan 0.000 0.547 283 F N 0.102 120.204 119.950 0.254 0.000 2.811 283 F HA 0.122 4.645 4.527 -0.006 0.000 0.301 283 F C 2.064 177.935 175.800 0.118 0.000 1.151 283 F CA -0.096 58.024 58.000 0.201 0.000 1.412 283 F CB -0.065 39.023 39.000 0.147 0.000 1.113 283 F HN 0.247 nan 8.300 nan 0.000 0.579 284 G N 1.007 109.946 108.800 0.231 0.000 2.583 284 G HA2 -0.360 3.597 3.960 -0.006 0.000 0.292 284 G HA3 -0.360 3.597 3.960 -0.006 0.000 0.292 284 G C 0.468 175.363 174.900 -0.008 0.000 1.203 284 G CA 0.564 45.568 45.100 -0.160 0.000 0.987 284 G HN 0.279 nan 8.290 nan 0.000 0.554 285 D N 0.785 121.177 120.400 -0.013 0.000 2.325 285 D HA 0.209 4.846 4.640 -0.006 0.000 0.225 285 D C 2.285 178.604 176.300 0.032 0.000 1.096 285 D CA 0.157 54.160 54.000 0.006 0.000 0.844 285 D CB 0.361 41.150 40.800 -0.017 0.000 0.925 285 D HN 0.274 nan 8.370 nan 0.000 0.513 286 L N 1.340 122.604 121.223 0.069 0.000 1.997 286 L HA -0.131 4.205 4.340 -0.006 0.000 0.216 286 L C 1.515 178.391 176.870 0.010 0.000 1.074 286 L CA 2.309 57.174 54.840 0.041 0.000 0.763 286 L CB -0.821 41.269 42.059 0.051 0.000 0.890 286 L HN 0.283 nan 8.230 nan 0.000 0.434 287 G N -0.724 108.095 108.800 0.032 0.000 2.246 287 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.273 287 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.273 287 G C 0.451 175.352 174.900 0.001 0.000 1.055 287 G CA 0.456 45.570 45.100 0.024 0.000 0.851 287 G HN 0.582 nan 8.290 nan 0.000 0.500 288 T N 0.598 115.141 114.554 -0.019 0.000 2.933 288 T HA 0.285 4.631 4.350 -0.006 0.000 0.306 288 T C 1.157 175.859 174.700 0.004 0.000 1.045 288 T CA 0.200 62.264 62.100 -0.061 0.000 1.143 288 T CB 0.728 69.556 68.868 -0.066 0.000 1.003 288 T HN 0.389 nan 8.240 nan 0.000 0.540 289 L N 3.881 125.043 121.223 -0.102 0.000 2.313 289 L HA 0.307 4.643 4.340 -0.006 0.000 0.282 289 L C -0.564 176.224 176.870 -0.138 0.000 1.092 289 L CA -0.344 54.456 54.840 -0.067 0.000 0.831 289 L CB 0.041 42.043 42.059 -0.095 0.000 1.159 289 L HN 0.635 nan 8.230 nan 0.000 0.442 290 Y N 3.077 123.349 120.300 -0.048 0.000 2.388 290 Y HA 0.305 4.851 4.550 -0.006 0.000 0.328 290 Y C 0.141 175.923 175.900 -0.196 0.000 0.963 290 Y CA -0.750 57.226 58.100 -0.207 0.000 1.240 290 Y CB 0.530 38.791 38.460 -0.333 0.000 1.118 290 Y HN 0.521 nan 8.280 nan 0.000 0.484 291 H N 2.530 121.658 119.070 0.097 0.000 2.791 291 H HA -0.190 4.363 4.556 -0.006 0.000 0.302 291 H C 0.279 175.643 175.328 0.059 0.000 1.198 291 H CA 0.920 57.008 56.048 0.067 0.000 1.145 291 H CB -1.256 28.549 29.762 0.072 0.000 1.385 291 H HN 0.852 nan 8.280 nan 0.000 0.409 292 E N -2.316 117.943 120.200 0.098 0.000 3.496 292 E HA -0.178 4.169 4.350 -0.006 0.000 0.300 292 E C 0.001 176.642 176.600 0.069 0.000 0.877 292 E CA 0.944 57.379 56.400 0.059 0.000 1.050 292 E CB -0.562 29.172 29.700 0.056 0.000 1.532 292 E HN 0.493 nan 8.360 nan 0.000 0.447 293 K N 1.137 121.596 120.400 0.099 0.000 2.213 293 K HA 0.291 4.607 4.320 -0.006 0.000 0.270 293 K C 0.360 177.013 176.600 0.088 0.000 1.002 293 K CA -0.551 55.793 56.287 0.094 0.000 0.868 293 K CB 1.413 33.981 32.500 0.114 0.000 1.093 293 K HN 0.001 nan 8.250 nan 0.000 0.454 294 K N 3.158 123.595 120.400 0.062 0.000 2.351 294 K HA -0.044 4.272 4.320 -0.006 0.000 0.287 294 K C 0.110 176.751 176.600 0.069 0.000 1.068 294 K CA 0.045 56.365 56.287 0.055 0.000 0.998 294 K CB 0.337 32.858 32.500 0.033 0.000 0.968 294 K HN 0.437 nan 8.250 nan 0.000 0.464 295 Q N 3.325 123.188 119.800 0.105 0.000 2.286 295 Q HA 0.007 4.344 4.340 -0.006 0.000 0.290 295 Q C -0.723 175.312 176.000 0.059 0.000 1.049 295 Q CA -0.157 55.694 55.803 0.080 0.000 0.923 295 Q CB 0.950 29.767 28.738 0.132 0.000 1.183 295 Q HN 0.514 nan 8.270 nan 0.000 0.383 296 V N 3.964 123.894 119.914 0.026 0.000 2.863 296 V HA 0.131 4.247 4.120 -0.006 0.000 0.307 296 V C -0.363 175.734 176.094 0.005 0.000 1.061 296 V CA -0.492 61.822 62.300 0.024 0.000 1.024 296 V CB 1.318 33.146 31.823 0.009 0.000 1.049 296 V HN 1.002 nan 8.190 nan 0.000 0.471 297 H N 4.139 123.127 119.070 -0.137 0.000 3.034 297 H HA 0.127 4.680 4.556 -0.006 0.000 0.324 297 H C 0.668 175.737 175.328 -0.431 0.000 1.015 297 H CA 1.685 57.541 56.048 -0.321 0.000 1.429 297 H CB -0.453 29.068 29.762 -0.402 0.000 1.429 297 H HN 0.940 nan 8.280 nan 0.000 0.585 298 H N 0.655 119.319 119.070 -0.677 0.000 2.969 298 H HA -0.147 4.405 4.556 -0.006 0.000 0.269 298 H C 1.243 176.330 175.328 -0.402 0.000 1.230 298 H CA 0.253 55.845 56.048 -0.760 0.000 1.123 298 H CB -1.326 27.639 29.762 -1.328 0.000 1.289 298 H HN 0.831 nan 8.280 nan 0.000 0.364 299 G N 0.516 109.210 108.800 -0.176 0.000 3.332 299 G HA2 0.461 4.417 3.960 -0.006 0.000 0.242 299 G HA3 0.461 4.417 3.960 -0.006 0.000 0.242 299 G C 0.647 175.443 174.900 -0.173 0.000 1.276 299 G CA 0.531 45.548 45.100 -0.137 0.000 0.988 299 G HN 0.686 nan 8.290 nan 0.000 0.517 300 G N -0.792 107.916 108.800 -0.154 0.000 2.387 300 G HA2 0.449 4.405 3.960 -0.006 0.000 0.294 300 G HA3 0.449 4.405 3.960 -0.006 0.000 0.294 300 G C -1.921 172.966 174.900 -0.021 0.000 1.509 300 G CA -0.722 44.336 45.100 -0.071 0.000 0.806 300 G HN 0.502 nan 8.290 nan 0.000 0.546 301 I N 0.964 121.543 120.570 0.015 0.000 2.644 301 I HA 0.650 4.816 4.170 -0.006 0.000 0.291 301 I C 0.215 176.113 176.117 -0.365 0.000 1.180 301 I CA -0.557 60.614 61.300 -0.214 0.000 1.040 301 I CB 2.280 40.072 38.000 -0.346 0.000 1.255 301 I HN 0.904 nan 8.210 nan 0.000 0.422 302 T N 2.963 117.188 114.554 -0.549 0.000 2.912 302 T HA 0.617 4.964 4.350 -0.006 0.000 0.280 302 T C -0.616 173.620 174.700 -0.774 0.000 0.989 302 T CA -0.308 61.441 62.100 -0.586 0.000 0.995 302 T CB 1.326 69.799 68.868 -0.658 0.000 1.077 302 T HN 0.392 nan 8.240 nan 0.000 0.531 303 F N 0.038 120.031 119.950 0.071 0.000 2.872 303 F HA 0.301 4.824 4.527 -0.006 0.000 0.363 303 F C -0.029 175.855 175.800 0.139 0.000 1.357 303 F CA -0.929 57.145 58.000 0.124 0.000 1.174 303 F CB 0.964 40.116 39.000 0.252 0.000 1.860 303 F HN 0.583 nan 8.300 nan 0.000 0.615 304 E N 1.754 122.034 120.200 0.133 0.000 2.003 304 E HA 0.228 4.574 4.350 -0.006 0.000 0.279 304 E C -0.594 176.065 176.600 0.098 0.000 1.132 304 E CA -0.368 56.076 56.400 0.073 0.000 0.888 304 E CB 0.525 30.188 29.700 -0.063 0.000 1.056 304 E HN 0.353 nan 8.360 nan 0.000 0.399 305 C N 4.290 123.656 119.300 0.110 0.000 2.514 305 C HA 0.315 4.771 4.460 -0.006 0.000 0.392 305 C C 0.374 175.370 174.990 0.010 0.000 1.294 305 C CA -0.398 58.655 59.018 0.058 0.000 1.957 305 C CB -1.112 26.643 27.740 0.025 0.000 2.541 305 C HN 0.835 nan 8.230 nan 0.000 0.569 306 Q N 1.058 120.863 119.800 0.007 0.000 2.944 306 Q HA 0.485 4.821 4.340 -0.006 0.000 0.328 306 Q C -1.822 174.182 176.000 0.007 0.000 0.810 306 Q CA -0.914 54.877 55.803 -0.021 0.000 0.847 306 Q CB 0.620 29.332 28.738 -0.044 0.000 1.408 306 Q HN 0.266 nan 8.270 nan 0.000 0.484 307 V N 1.910 121.827 119.914 0.006 0.000 2.555 307 V HA 0.206 4.322 4.120 -0.006 0.000 0.286 307 V C 0.403 176.506 176.094 0.014 0.000 1.044 307 V CA 0.186 62.498 62.300 0.019 0.000 1.026 307 V CB 1.298 33.138 31.823 0.029 0.000 0.981 307 V HN 0.720 nan 8.190 nan 0.000 0.480 308 S N 7.098 122.811 115.700 0.022 0.000 2.558 308 S HA 0.104 4.571 4.470 -0.006 0.000 0.291 308 S C -2.099 172.501 174.600 0.000 0.000 1.306 308 S CA -0.692 57.518 58.200 0.017 0.000 1.056 308 S CB 0.476 63.685 63.200 0.015 0.000 0.836 308 S HN 0.612 nan 8.310 nan 0.000 0.504 309 P HA 0.328 nan 4.420 nan 0.000 0.272 309 P C 0.801 178.083 177.300 -0.031 0.000 1.230 309 P CA 0.571 63.658 63.100 -0.023 0.000 0.788 309 P CB 0.355 32.031 31.700 -0.040 0.000 0.949 310 G N 0.732 109.514 108.800 -0.030 0.000 2.176 310 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.232 310 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.232 310 G C 1.122 176.009 174.900 -0.020 0.000 0.986 310 G CA 0.476 45.556 45.100 -0.033 0.000 0.643 310 G HN 0.607 nan 8.290 nan 0.000 0.522 311 S N 0.050 115.744 115.700 -0.010 0.000 2.500 311 S HA -0.016 4.450 4.470 -0.006 0.000 0.239 311 S C 1.692 176.292 174.600 0.001 0.000 0.989 311 S CA 1.827 60.026 58.200 -0.002 0.000 0.951 311 S CB -0.080 63.125 63.200 0.008 0.000 0.759 311 S HN 0.524 nan 8.310 nan 0.000 0.523 312 E N 1.172 121.371 120.200 -0.001 0.000 2.150 312 E HA -0.058 4.288 4.350 -0.006 0.000 0.193 312 E C 2.078 178.677 176.600 -0.003 0.000 0.985 312 E CA 1.274 57.675 56.400 0.001 0.000 0.814 312 E CB -0.181 29.519 29.700 0.000 0.000 0.752 312 E HN 0.564 nan 8.360 nan 0.000 0.466 313 Q N -0.806 118.988 119.800 -0.011 0.000 2.392 313 Q HA 0.298 4.634 4.340 -0.006 0.000 0.219 313 Q C 0.122 176.114 176.000 -0.014 0.000 0.895 313 Q CA 0.420 56.215 55.803 -0.013 0.000 0.929 313 Q CB 0.959 29.684 28.738 -0.021 0.000 1.077 313 Q HN 0.193 nan 8.270 nan 0.000 0.532 314 I N 1.876 122.437 120.570 -0.015 0.000 2.778 314 I HA 0.200 4.367 4.170 -0.006 0.000 0.285 314 I C -1.836 174.277 176.117 -0.006 0.000 1.236 314 I CA -1.680 59.611 61.300 -0.014 0.000 1.089 314 I CB 1.280 39.265 38.000 -0.025 0.000 1.601 314 I HN -0.072 nan 8.210 nan 0.000 0.573 315 P HA -0.267 nan 4.420 nan 0.000 0.218 315 P C 1.344 178.648 177.300 0.007 0.000 1.147 315 P CA 1.435 64.538 63.100 0.005 0.000 0.827 315 P CB 0.271 31.975 31.700 0.007 0.000 0.778 316 E N 0.077 120.279 120.200 0.003 0.000 2.153 316 E HA -0.140 4.206 4.350 -0.006 0.000 0.194 316 E C 1.902 178.507 176.600 0.008 0.000 0.988 316 E CA 0.623 57.026 56.400 0.006 0.000 0.811 316 E CB -0.532 29.169 29.700 0.003 0.000 0.746 316 E HN 0.215 nan 8.360 nan 0.000 0.466 317 L N -0.155 121.071 121.223 0.005 0.000 2.191 317 L HA 0.028 4.365 4.340 -0.006 0.000 0.212 317 L C 1.405 178.284 176.870 0.016 0.000 1.103 317 L CA 0.813 55.658 54.840 0.008 0.000 0.769 317 L CB -0.462 41.597 42.059 0.001 0.000 0.908 317 L HN 0.339 nan 8.230 nan 0.000 0.438 318 G N -0.800 108.010 108.800 0.017 0.000 2.325 318 G HA2 0.024 3.981 3.960 -0.006 0.000 0.285 318 G HA3 0.024 3.981 3.960 -0.006 0.000 0.285 318 G C -2.095 172.822 174.900 0.027 0.000 1.303 318 G CA -0.461 44.654 45.100 0.024 0.000 0.970 318 G HN -0.011 nan 8.290 nan 0.000 0.490 319 D N -0.290 120.133 120.400 0.037 0.000 2.575 319 D HA 0.490 5.127 4.640 -0.006 0.000 0.250 319 D C 1.223 177.559 176.300 0.060 0.000 1.279 319 D CA -0.340 53.686 54.000 0.043 0.000 0.925 319 D CB 0.931 41.756 40.800 0.042 0.000 1.261 319 D HN 0.903 nan 8.370 nan 0.000 0.567 320 I N 1.295 121.899 120.570 0.057 0.000 3.735 320 I HA 0.215 4.382 4.170 -0.006 0.000 0.310 320 I C 0.572 176.741 176.117 0.086 0.000 1.270 320 I CA -0.484 60.859 61.300 0.072 0.000 1.207 320 I CB -0.206 37.819 38.000 0.043 0.000 1.013 320 I HN 0.206 nan 8.210 nan 0.000 0.452 321 S N 1.841 117.586 115.700 0.074 0.000 2.579 321 S HA 0.383 4.849 4.470 -0.006 0.000 0.275 321 S C -0.538 174.118 174.600 0.093 0.000 1.345 321 S CA -0.536 57.705 58.200 0.068 0.000 1.031 321 S CB 1.601 64.829 63.200 0.047 0.000 0.892 321 S HN 0.391 nan 8.310 nan 0.000 0.529 322 L N 1.991 123.259 121.223 0.075 0.000 2.404 322 L HA 0.624 4.960 4.340 -0.006 0.000 0.272 322 L C -1.036 175.854 176.870 0.033 0.000 0.980 322 L CA -0.559 54.326 54.840 0.075 0.000 0.836 322 L CB 1.603 43.701 42.059 0.065 0.000 1.238 322 L HN 0.632 nan 8.230 nan 0.000 0.408 323 K N 3.477 123.900 120.400 0.038 0.000 2.270 323 K HA 0.614 4.930 4.320 -0.006 0.000 0.276 323 K C -0.048 176.557 176.600 0.008 0.000 1.023 323 K CA -0.025 56.275 56.287 0.022 0.000 0.955 323 K CB 1.042 33.558 32.500 0.026 0.000 0.975 323 K HN 0.728 nan 8.250 nan 0.000 0.471 324 A N 1.480 124.300 122.820 0.001 0.000 2.584 324 A HA 0.358 4.675 4.320 -0.006 0.000 0.239 324 A C 1.376 178.957 177.584 -0.004 0.000 1.043 324 A CA 1.068 53.100 52.037 -0.008 0.000 0.756 324 A CB -0.885 18.113 19.000 -0.004 0.000 0.963 324 A HN 0.972 nan 8.150 nan 0.000 0.511 325 G N 1.648 110.441 108.800 -0.012 0.000 2.205 325 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.261 325 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.261 325 G C 0.085 174.987 174.900 0.003 0.000 0.980 325 G CA 0.671 45.768 45.100 -0.006 0.000 0.632 325 G HN 0.910 nan 8.290 nan 0.000 0.533 326 E N 0.414 120.621 120.200 0.010 0.000 2.301 326 E HA 0.403 4.749 4.350 -0.006 0.000 0.275 326 E C 0.218 176.841 176.600 0.037 0.000 1.030 326 E CA -0.516 55.901 56.400 0.027 0.000 0.852 326 E CB 0.984 30.709 29.700 0.041 0.000 1.060 326 E HN 0.245 nan 8.360 nan 0.000 0.401 327 K N 3.724 124.151 120.400 0.045 0.000 2.284 327 K HA 0.065 4.381 4.320 -0.006 0.000 0.287 327 K C -1.190 175.474 176.600 0.106 0.000 1.081 327 K CA -0.288 56.036 56.287 0.061 0.000 0.910 327 K CB 0.336 32.865 32.500 0.048 0.000 1.088 327 K HN 0.454 nan 8.250 nan 0.000 0.478 328 Y N 3.614 123.916 120.300 0.003 0.000 2.304 328 Y HA 0.138 4.685 4.550 -0.006 0.000 0.327 328 Y C -0.604 175.350 175.900 0.091 0.000 1.209 328 Y CA 0.300 58.437 58.100 0.061 0.000 1.299 328 Y CB 0.929 39.444 38.460 0.091 0.000 1.249 328 Y HN 0.584 nan 8.280 nan 0.000 0.519 329 Q N 3.565 123.019 119.800 -0.578 0.000 2.377 329 Q HA 0.797 5.133 4.340 -0.006 0.000 0.279 329 Q C -1.817 173.863 176.000 -0.534 0.000 1.049 329 Q CA -1.237 54.365 55.803 -0.334 0.000 0.825 329 Q CB 2.452 31.197 28.738 0.012 0.000 1.401 329 Q HN 0.849 nan 8.270 nan 0.000 0.404 330 A N 0.980 123.717 122.820 -0.138 0.000 2.574 330 A HA 0.862 5.179 4.320 -0.006 0.000 0.297 330 A C -1.273 176.478 177.584 0.278 0.000 1.062 330 A CA -0.505 51.528 52.037 -0.007 0.000 0.686 330 A CB 2.217 21.195 19.000 -0.037 0.000 1.285 330 A HN 0.477 nan 8.150 nan 0.000 0.403 331 T N 1.604 116.276 114.554 0.196 0.000 2.991 331 T HA 0.674 5.020 4.350 -0.006 0.000 0.303 331 T C -0.860 173.889 174.700 0.083 0.000 1.015 331 T CA -0.240 61.972 62.100 0.186 0.000 1.007 331 T CB 1.675 70.609 68.868 0.110 0.000 1.034 331 T HN 0.667 nan 8.240 nan 0.000 0.446 332 T N 3.583 118.163 114.554 0.044 0.000 2.881 332 T HA 0.670 5.017 4.350 -0.006 0.000 0.290 332 T C -0.606 173.941 174.700 -0.254 0.000 1.000 332 T CA -0.497 61.539 62.100 -0.106 0.000 0.978 332 T CB 0.790 69.619 68.868 -0.066 0.000 0.997 332 T HN 0.447 nan 8.240 nan 0.000 0.443 333 I N 2.873 123.263 120.570 -0.299 0.000 2.545 333 I HA 0.461 4.627 4.170 -0.006 0.000 0.292 333 I C -1.327 174.620 176.117 -0.284 0.000 1.040 333 I CA -1.031 60.138 61.300 -0.219 0.000 1.068 333 I CB 1.891 39.872 38.000 -0.032 0.000 1.251 333 I HN 0.601 nan 8.210 nan 0.000 0.424 334 Y N 3.708 124.052 120.300 0.073 0.000 2.328 334 Y HA 0.459 5.005 4.550 -0.006 0.000 0.336 334 Y C 0.296 176.512 175.900 0.525 0.000 0.960 334 Y CA -0.708 57.574 58.100 0.303 0.000 1.134 334 Y CB 2.041 40.779 38.460 0.462 0.000 1.166 334 Y HN 0.505 nan 8.280 nan 0.000 0.464 335 S N 4.351 120.392 115.700 0.568 0.000 2.473 335 S HA 0.647 5.114 4.470 -0.006 0.000 0.307 335 S C -1.257 173.480 174.600 0.229 0.000 1.094 335 S CA -0.794 57.666 58.200 0.434 0.000 1.070 335 S CB 1.260 64.620 63.200 0.267 0.000 1.019 335 S HN 0.617 nan 8.310 nan 0.000 0.480 336 L N 4.418 125.725 121.223 0.140 0.000 2.312 336 L HA 0.669 5.005 4.340 -0.006 0.000 0.281 336 L C -0.730 175.924 176.870 -0.359 0.000 1.070 336 L CA 0.444 55.221 54.840 -0.104 0.000 0.805 336 L CB 0.565 42.538 42.059 -0.144 0.000 1.174 336 L HN 0.868 nan 8.230 nan 0.000 0.434 337 H N 1.691 120.766 119.070 0.008 0.000 3.008 337 H HA 0.598 5.150 4.556 -0.006 0.000 0.354 337 H C -0.998 174.308 175.328 -0.036 0.000 1.252 337 H CA -0.276 55.773 56.048 0.001 0.000 1.117 337 H CB 2.112 31.877 29.762 0.005 0.000 1.857 337 H HN 0.701 nan 8.280 nan 0.000 0.547 338 T N -1.548 113.086 114.554 0.134 0.000 2.861 338 T HA 0.376 4.722 4.350 -0.006 0.000 0.287 338 T C -0.277 174.437 174.700 0.022 0.000 1.003 338 T CA -1.085 61.042 62.100 0.045 0.000 0.977 338 T CB 1.745 70.632 68.868 0.032 0.000 0.996 338 T HN 0.626 nan 8.240 nan 0.000 0.448 339 K N 0.918 121.313 120.400 -0.009 0.000 3.077 339 K HA -0.154 4.162 4.320 -0.006 0.000 0.264 339 K C 0.400 176.940 176.600 -0.099 0.000 1.008 339 K CA 0.010 56.272 56.287 -0.041 0.000 0.740 339 K CB -1.303 31.195 32.500 -0.004 0.000 1.273 339 K HN 0.422 nan 8.250 nan 0.000 0.477 340 L N 0.435 121.592 121.223 -0.111 0.000 2.109 340 L HA 0.023 4.359 4.340 -0.006 0.000 0.207 340 L C 1.374 178.117 176.870 -0.213 0.000 1.086 340 L CA 1.850 56.599 54.840 -0.153 0.000 0.760 340 L CB -0.108 41.868 42.059 -0.139 0.000 0.910 340 L HN 0.452 nan 8.230 nan 0.000 0.437 341 E N -2.738 117.311 120.200 -0.250 0.000 2.490 341 E HA 0.264 4.610 4.350 -0.006 0.000 0.176 341 E C -0.866 175.417 176.600 -0.530 0.000 0.781 341 E CA -0.624 55.559 56.400 -0.361 0.000 0.911 341 E CB 0.789 30.402 29.700 -0.145 0.000 2.014 341 E HN 0.092 nan 8.360 nan 0.000 0.388 342 H N 0.886 119.923 119.070 -0.054 0.000 2.448 342 H HA 0.164 4.717 4.556 -0.006 0.000 0.237 342 H C -1.022 174.033 175.328 -0.455 0.000 1.391 342 H CA -0.318 55.617 56.048 -0.188 0.000 1.477 342 H CB 0.101 29.859 29.762 -0.005 0.000 1.520 342 H HN 0.343 nan 8.280 nan 0.000 0.502 343 H N 3.972 122.713 119.070 -0.549 0.000 2.872 343 H HA 0.144 4.697 4.556 -0.006 0.000 0.273 343 H C -0.772 174.187 175.328 -0.614 0.000 1.205 343 H CA -0.125 55.700 56.048 -0.371 0.000 1.342 343 H CB 0.085 29.789 29.762 -0.097 0.000 1.469 343 H HN 0.563 nan 8.280 nan 0.000 0.487 344 H N 5.857 124.606 119.070 -0.535 0.000 2.854 344 H HA 0.278 4.830 4.556 -0.006 0.000 0.275 344 H C -0.191 174.672 175.328 -0.775 0.000 1.198 344 H CA -0.542 55.249 56.048 -0.428 0.000 1.489 344 H CB 0.466 30.104 29.762 -0.208 0.000 1.519 344 H HN 0.689 nan 8.280 nan 0.000 0.503 345 H N 1.682 120.722 119.070 -0.050 0.000 2.907 345 H HA 0.320 4.872 4.556 -0.006 0.000 0.361 345 H C 0.110 175.511 175.328 0.121 0.000 1.194 345 H CA -0.572 55.449 56.048 -0.045 0.000 1.152 345 H CB 3.014 32.706 29.762 -0.118 0.000 1.867 345 H HN 0.736 nan 8.280 nan 0.000 0.561 346 H N -0.496 118.694 119.070 0.199 0.000 2.851 346 H HA 0.512 5.064 4.556 -0.006 0.000 0.372 346 H C -1.205 174.157 175.328 0.056 0.000 1.158 346 H CA -0.613 55.533 56.048 0.164 0.000 1.159 346 H CB 2.491 32.298 29.762 0.075 0.000 1.757 346 H HN 0.626 nan 8.280 nan 0.000 0.546 347 H N 0.000 119.224 119.070 0.257 0.000 2.539 347 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.158 56.048 0.184 0.000 1.023 347 H CB 0.000 29.845 29.762 0.139 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496