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 1nsz_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 DTVFNPTGNV 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 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 I N 1.250 121.848 120.570 0.047 0.000 2.465 3 I HA 0.698 4.864 4.170 -0.006 0.000 0.291 3 I C -0.561 175.581 176.117 0.040 0.000 1.014 3 I CA -0.520 60.808 61.300 0.047 0.000 1.093 3 I CB 2.166 40.197 38.000 0.051 0.000 1.267 3 I HN 0.586 nan 8.210 nan 0.000 0.431 4 K N 5.815 126.236 120.400 0.034 0.000 2.435 4 K HA 0.761 5.078 4.320 -0.006 0.000 0.251 4 K C -1.409 175.212 176.600 0.036 0.000 0.954 4 K CA -0.426 55.881 56.287 0.033 0.000 0.820 4 K CB 2.194 34.707 32.500 0.023 0.000 1.292 4 K HN 0.445 nan 8.250 nan 0.000 0.436 5 I N 2.624 123.224 120.570 0.051 0.000 2.619 5 I HA 0.585 4.752 4.170 -0.006 0.000 0.292 5 I C -0.690 175.472 176.117 0.075 0.000 1.100 5 I CA -1.032 60.309 61.300 0.068 0.000 1.043 5 I CB 2.370 40.437 38.000 0.111 0.000 1.239 5 I HN 0.617 nan 8.210 nan 0.000 0.420 6 R N 2.614 123.165 120.500 0.086 0.000 2.752 6 R HA 0.426 4.763 4.340 -0.006 0.000 0.271 6 R C -1.680 174.703 176.300 0.138 0.000 1.026 6 R CA -0.993 55.167 56.100 0.101 0.000 0.901 6 R CB 1.222 31.577 30.300 0.091 0.000 1.243 6 R HN 0.555 nan 8.270 nan 0.000 0.463 7 D N 0.735 121.217 120.400 0.138 0.000 2.414 7 D HA -0.019 4.618 4.640 -0.006 0.000 0.242 7 D C -0.363 176.081 176.300 0.240 0.000 1.129 7 D CA -0.220 53.879 54.000 0.165 0.000 0.885 7 D CB 0.921 41.790 40.800 0.116 0.000 1.198 7 D HN 0.494 nan 8.370 nan 0.000 0.437 8 F N 0.456 120.445 119.950 0.066 0.000 2.682 8 F HA 0.316 4.840 4.527 -0.006 0.000 0.308 8 F C 0.618 176.457 175.800 0.066 0.000 1.093 8 F CA 0.724 58.763 58.000 0.066 0.000 1.244 8 F CB 0.586 39.626 39.000 0.067 0.000 1.052 8 F HN 0.812 nan 8.300 nan 0.000 0.573 9 G N 0.354 109.189 108.800 0.058 0.000 2.592 9 G HA2 0.026 3.982 3.960 -0.006 0.000 0.685 9 G HA3 0.026 3.982 3.960 -0.006 0.000 0.685 9 G C 0.172 175.081 174.900 0.015 0.000 1.278 9 G CA -0.584 44.494 45.100 -0.036 0.000 0.822 9 G HN 0.493 nan 8.290 nan 0.000 0.652 10 L N -0.322 120.905 121.223 0.006 0.000 4.555 10 L HA -0.240 4.097 4.340 -0.006 0.000 0.431 10 L C 2.082 178.984 176.870 0.053 0.000 1.136 10 L CA 1.757 56.610 54.840 0.022 0.000 0.972 10 L CB -1.394 40.673 42.059 0.012 0.000 1.999 10 L HN 2.937 nan 8.230 nan 0.000 0.900 11 G N -1.199 107.645 108.800 0.074 0.000 2.179 11 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.220 11 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.220 11 G C 0.245 175.230 174.900 0.141 0.000 0.990 11 G CA 0.425 45.582 45.100 0.094 0.000 0.646 11 G HN 0.922 nan 8.290 nan 0.000 0.517 12 S N 0.057 115.857 115.700 0.166 0.000 2.652 12 S HA 0.731 5.198 4.470 -0.006 0.000 0.270 12 S C -0.622 174.137 174.600 0.265 0.000 1.243 12 S CA -0.313 58.025 58.200 0.229 0.000 0.999 12 S CB 2.353 65.711 63.200 0.264 0.000 0.973 12 S HN 0.143 nan 8.310 nan 0.000 0.544 13 D N 0.145 120.698 120.400 0.255 0.000 2.350 13 D HA 0.534 5.171 4.640 -0.006 0.000 0.238 13 D C -1.124 175.219 176.300 0.071 0.000 0.989 13 D CA -0.473 53.654 54.000 0.212 0.000 0.921 13 D CB 1.701 42.651 40.800 0.250 0.000 1.297 13 D HN 0.459 nan 8.370 nan 0.000 0.490 14 L N 1.434 122.660 121.223 0.006 0.000 2.313 14 L HA 0.494 4.831 4.340 -0.006 0.000 0.283 14 L C -1.318 175.481 176.870 -0.118 0.000 1.013 14 L CA -0.402 54.306 54.840 -0.220 0.000 0.816 14 L CB 0.989 42.888 42.059 -0.267 0.000 1.236 14 L HN 0.241 nan 8.230 nan 0.000 0.419 15 I N 4.128 124.613 120.570 -0.142 0.000 2.355 15 I HA 0.424 4.591 4.170 -0.006 0.000 0.288 15 I C -0.220 175.855 176.117 -0.071 0.000 0.999 15 I CA 0.208 61.467 61.300 -0.068 0.000 1.163 15 I CB 1.577 39.531 38.000 -0.077 0.000 1.316 15 I HN 0.524 nan 8.210 nan 0.000 0.454 16 S N 7.065 122.732 115.700 -0.057 0.000 2.449 16 S HA 0.730 5.197 4.470 -0.006 0.000 0.310 16 S C -0.372 174.214 174.600 -0.022 0.000 1.096 16 S CA -0.697 57.453 58.200 -0.083 0.000 1.095 16 S CB 0.981 64.137 63.200 -0.073 0.000 1.007 16 S HN 0.335 nan 8.310 nan 0.000 0.474 17 L N 2.442 123.649 121.223 -0.027 0.000 2.346 17 L HA 0.669 5.005 4.340 -0.006 0.000 0.274 17 L C -0.256 176.670 176.870 0.094 0.000 1.007 17 L CA -0.644 54.236 54.840 0.067 0.000 0.818 17 L CB 2.034 44.188 42.059 0.159 0.000 1.284 17 L HN 0.483 nan 8.230 nan 0.000 0.424 18 T N 1.193 115.829 114.554 0.136 0.000 2.841 18 T HA 0.328 4.675 4.350 -0.006 0.000 0.285 18 T C -0.353 174.458 174.700 0.185 0.000 0.991 18 T CA -0.832 61.363 62.100 0.159 0.000 0.966 18 T CB 1.450 70.372 68.868 0.090 0.000 0.962 18 T HN 0.682 nan 8.240 nan 0.000 0.438 19 N N 1.925 120.770 118.700 0.242 0.000 2.476 19 N HA 0.234 4.971 4.740 -0.006 0.000 0.287 19 N C 1.105 176.653 175.510 0.063 0.000 1.262 19 N CA -0.993 52.121 53.050 0.108 0.000 0.980 19 N CB 0.629 39.082 38.487 -0.057 0.000 1.163 19 N HN 0.544 nan 8.380 nan 0.000 0.592 20 K N -1.264 119.145 120.400 0.015 0.000 2.280 20 K HA -0.022 4.294 4.320 -0.006 0.000 0.202 20 K C 1.134 177.747 176.600 0.022 0.000 1.047 20 K CA 1.117 57.413 56.287 0.015 0.000 0.942 20 K CB -0.414 32.084 32.500 -0.002 0.000 0.739 20 K HN 0.592 nan 8.250 nan 0.000 0.457 21 A N 0.232 123.068 122.820 0.027 0.000 2.238 21 A HA 0.224 4.540 4.320 -0.006 0.000 0.208 21 A C 1.362 178.981 177.584 0.058 0.000 1.177 21 A CA 0.695 52.754 52.037 0.037 0.000 0.804 21 A CB -0.357 18.663 19.000 0.034 0.000 0.823 21 A HN 0.576 nan 8.150 nan 0.000 0.482 22 G N -1.652 107.195 108.800 0.077 0.000 2.176 22 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.253 22 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.253 22 G C 0.189 175.155 174.900 0.110 0.000 0.979 22 G CA 0.132 45.278 45.100 0.077 0.000 0.641 22 G HN 0.742 nan 8.290 nan 0.000 0.530 23 V N 1.980 122.009 119.914 0.191 0.000 2.583 23 V HA 0.650 4.767 4.120 -0.006 0.000 0.287 23 V C 0.948 177.230 176.094 0.314 0.000 1.051 23 V CA 0.555 63.018 62.300 0.272 0.000 1.010 23 V CB 1.412 33.495 31.823 0.433 0.000 0.988 23 V HN 0.813 nan 8.190 nan 0.000 0.478 24 T N 3.516 118.172 114.554 0.169 0.000 2.856 24 T HA 0.807 5.153 4.350 -0.006 0.000 0.283 24 T C -0.783 173.850 174.700 -0.112 0.000 1.008 24 T CA -0.602 61.526 62.100 0.046 0.000 0.997 24 T CB 1.865 70.732 68.868 -0.001 0.000 0.992 24 T HN 0.565 nan 8.240 nan 0.000 0.454 25 I N 1.890 122.231 120.570 -0.382 0.000 2.769 25 I HA 0.683 4.850 4.170 -0.006 0.000 0.298 25 I C -1.043 174.628 176.117 -0.744 0.000 1.128 25 I CA -0.553 60.298 61.300 -0.747 0.000 1.031 25 I CB 2.206 39.325 38.000 -1.467 0.000 1.235 25 I HN 1.073 nan 8.210 nan 0.000 0.423 26 S N 4.924 120.054 115.700 -0.950 0.000 2.549 26 S HA 0.755 5.222 4.470 -0.006 0.000 0.280 26 S C -1.190 172.708 174.600 -1.170 0.000 1.109 26 S CA -0.606 57.100 58.200 -0.823 0.000 0.905 26 S CB 1.593 64.516 63.200 -0.462 0.000 1.081 26 S HN 0.431 nan 8.310 nan 0.000 0.477 27 F N 0.254 119.950 119.950 -0.424 0.000 2.611 27 F HA 0.809 5.333 4.527 -0.005 0.000 0.324 27 F C 0.567 176.116 175.800 -0.419 0.000 1.061 27 F CA -0.748 56.987 58.000 -0.441 0.000 0.954 27 F CB 2.361 41.174 39.000 -0.312 0.000 1.301 27 F HN 0.699 nan 8.300 nan 0.000 0.482 28 T N 0.169 114.582 114.554 -0.236 0.000 2.900 28 T HA 0.229 4.576 4.350 -0.006 0.000 0.295 28 T C 0.354 174.909 174.700 -0.240 0.000 1.044 28 T CA -0.794 61.159 62.100 -0.245 0.000 0.995 28 T CB 0.860 69.558 68.868 -0.284 0.000 1.072 28 T HN 0.703 nan 8.240 nan 0.000 0.473 29 N N 3.398 122.085 118.700 -0.022 0.000 2.521 29 N HA 0.003 4.740 4.740 -0.006 0.000 0.188 29 N C 0.513 176.035 175.510 0.020 0.000 1.146 29 N CA -0.073 53.021 53.050 0.073 0.000 0.893 29 N CB -0.355 38.426 38.487 0.490 0.000 0.975 29 N HN 0.426 nan 8.380 nan 0.000 0.451 30 L N 1.227 122.446 121.223 -0.008 0.000 2.462 30 L HA 0.404 4.741 4.340 -0.006 0.000 0.283 30 L C 0.959 177.767 176.870 -0.104 0.000 1.166 30 L CA 0.628 55.485 54.840 0.029 0.000 0.964 30 L CB -0.472 41.621 42.059 0.057 0.000 1.294 30 L HN 0.436 nan 8.230 nan 0.000 0.449 31 G N 3.667 112.437 108.800 -0.049 0.000 2.137 31 G HA2 -0.057 3.900 3.960 -0.006 0.000 0.237 31 G HA3 -0.057 3.900 3.960 -0.006 0.000 0.237 31 G C 0.700 175.218 174.900 -0.635 0.000 1.002 31 G CA -0.024 44.996 45.100 -0.133 0.000 0.702 31 G HN 1.974 nan 8.290 nan 0.000 0.515 32 A N -1.087 121.008 122.820 -1.209 0.000 2.261 32 A HA -0.061 4.255 4.320 -0.006 0.000 0.282 32 A C 0.747 177.836 177.584 -0.825 0.000 1.403 32 A CA 2.439 53.478 52.037 -1.663 0.000 0.753 32 A CB -1.036 16.760 19.000 -2.006 0.000 1.125 32 A HN 1.795 nan 8.150 nan 0.000 0.358 33 R N 0.635 120.744 120.500 -0.651 0.000 2.740 33 R HA 0.741 5.078 4.340 -0.006 0.000 0.282 33 R C -0.193 175.926 176.300 -0.302 0.000 0.969 33 R CA -0.877 55.010 56.100 -0.354 0.000 0.918 33 R CB 1.078 31.162 30.300 -0.360 0.000 1.175 33 R HN 0.754 nan 8.270 nan 0.000 0.464 34 I N 4.483 124.895 120.570 -0.264 0.000 2.474 34 I HA 0.058 4.224 4.170 -0.006 0.000 0.287 34 I C 0.093 175.942 176.117 -0.447 0.000 1.048 34 I CA -0.150 60.832 61.300 -0.530 0.000 1.383 34 I CB 1.463 38.991 38.000 -0.787 0.000 1.412 34 I HN 0.548 nan 8.210 nan 0.000 0.531 35 V N 5.469 125.061 119.914 -0.536 0.000 2.908 35 V HA 0.228 4.345 4.120 -0.006 0.000 0.240 35 V C 0.114 176.082 176.094 -0.210 0.000 1.117 35 V CA 0.647 62.788 62.300 -0.266 0.000 1.133 35 V CB -0.070 31.557 31.823 -0.326 0.000 0.857 35 V HN 0.810 nan 8.190 nan 0.000 0.478 36 D N -2.657 117.524 120.400 -0.366 0.000 2.622 36 D HA 0.361 4.997 4.640 -0.006 0.000 0.255 36 D C -2.423 173.721 176.300 -0.260 0.000 1.246 36 D CA -0.383 53.507 54.000 -0.183 0.000 0.795 36 D CB 2.261 43.042 40.800 -0.030 0.000 1.369 36 D HN -0.068 nan 8.370 nan 0.000 0.425 37 W N 2.778 123.902 121.300 -0.293 0.000 3.089 37 W HA 0.424 5.081 4.660 -0.005 0.000 0.333 37 W C -1.559 174.874 176.519 -0.142 0.000 1.053 37 W CA -0.397 56.755 57.345 -0.321 0.000 1.257 37 W CB 0.759 30.018 29.460 -0.334 0.000 1.281 37 W HN 0.326 nan 8.180 nan 0.000 0.427 38 Q N 3.705 123.547 119.800 0.069 0.000 2.394 38 Q HA 0.504 4.841 4.340 -0.006 0.000 0.273 38 Q C -1.071 174.869 176.000 -0.100 0.000 1.089 38 Q CA -1.040 54.719 55.803 -0.073 0.000 0.812 38 Q CB 3.834 32.505 28.738 -0.111 0.000 1.353 38 Q HN 0.329 nan 8.270 nan 0.000 0.438 39 K N 1.892 122.211 120.400 -0.136 0.000 2.507 39 K HA 0.152 4.469 4.320 -0.006 0.000 0.252 39 K C -1.180 175.371 176.600 -0.083 0.000 0.943 39 K CA -0.326 55.900 56.287 -0.102 0.000 0.808 39 K CB 0.930 33.349 32.500 -0.135 0.000 1.142 39 K HN 0.601 nan 8.250 nan 0.000 0.426 40 D N 3.326 123.693 120.400 -0.054 0.000 2.751 40 D HA -0.196 4.441 4.640 -0.006 0.000 0.233 40 D C 0.627 176.884 176.300 -0.073 0.000 1.149 40 D CA 1.777 55.747 54.000 -0.050 0.000 0.682 40 D CB -1.153 39.624 40.800 -0.039 0.000 1.068 40 D HN 1.112 nan 8.370 nan 0.000 0.429 41 G N -0.260 108.480 108.800 -0.100 0.000 2.162 41 G HA2 -0.375 3.581 3.960 -0.006 0.000 0.260 41 G HA3 -0.375 3.581 3.960 -0.006 0.000 0.260 41 G C 0.274 175.044 174.900 -0.217 0.000 0.976 41 G CA 0.763 45.776 45.100 -0.145 0.000 0.655 41 G HN 0.597 nan 8.290 nan 0.000 0.533 42 K N 0.764 121.053 120.400 -0.185 0.000 2.206 42 K HA 0.455 4.772 4.320 -0.006 0.000 0.264 42 K C -0.065 176.426 176.600 -0.181 0.000 0.967 42 K CA -0.929 55.250 56.287 -0.180 0.000 0.844 42 K CB 0.453 32.902 32.500 -0.084 0.000 1.099 42 K HN 0.245 nan 8.250 nan 0.000 0.441 43 H N 5.198 124.250 119.070 -0.029 0.000 2.848 43 H HA 0.022 4.574 4.556 -0.005 0.000 0.317 43 H C 0.959 176.287 175.328 -0.001 0.000 1.046 43 H CA 0.311 56.351 56.048 -0.013 0.000 1.470 43 H CB 0.935 30.714 29.762 0.029 0.000 1.483 43 H HN 0.570 nan 8.280 nan 0.000 0.548 44 L N 3.955 125.245 121.223 0.112 0.000 2.477 44 L HA 0.162 4.498 4.340 -0.006 0.000 0.220 44 L C 1.090 178.088 176.870 0.214 0.000 1.106 44 L CA 0.619 55.517 54.840 0.097 0.000 0.851 44 L CB 0.169 42.168 42.059 -0.100 0.000 0.994 44 L HN 0.486 nan 8.230 nan 0.000 0.462 45 I N -3.705 116.943 120.570 0.130 0.000 3.239 45 I HA 0.393 4.560 4.170 -0.006 0.000 0.314 45 I C -0.829 175.244 176.117 -0.072 0.000 1.126 45 I CA -1.065 60.229 61.300 -0.011 0.000 0.973 45 I CB 1.965 39.878 38.000 -0.145 0.000 1.252 45 I HN -0.274 nan 8.210 nan 0.000 0.463 46 L N 1.896 123.016 121.223 -0.172 0.000 2.312 46 L HA 0.846 5.183 4.340 -0.006 0.000 0.281 46 L C 0.316 177.051 176.870 -0.224 0.000 1.070 46 L CA -0.269 54.362 54.840 -0.348 0.000 0.805 46 L CB 1.108 42.762 42.059 -0.676 0.000 1.174 46 L HN 0.966 nan 8.230 nan 0.000 0.434 47 G N 1.733 110.397 108.800 -0.227 0.000 2.576 47 G HA2 0.529 4.486 3.960 -0.006 0.000 0.290 47 G HA3 0.529 4.486 3.960 -0.006 0.000 0.290 47 G C -1.531 173.082 174.900 -0.477 0.000 1.442 47 G CA -0.610 44.349 45.100 -0.235 0.000 0.792 47 G HN 0.304 nan 8.290 nan 0.000 0.491 48 F N -0.685 119.147 119.950 -0.196 0.000 2.461 48 F HA 0.438 4.961 4.527 -0.006 0.000 0.337 48 F C 0.982 176.845 175.800 0.104 0.000 1.079 48 F CA -0.882 56.912 58.000 -0.343 0.000 1.032 48 F CB 1.679 40.218 39.000 -0.767 0.000 1.327 48 F HN 0.316 nan 8.300 nan 0.000 0.491 49 D N -0.540 120.024 120.400 0.274 0.000 2.379 49 D HA 0.074 4.710 4.640 -0.006 0.000 0.208 49 D C -0.144 176.198 176.300 0.070 0.000 1.065 49 D CA 0.592 54.762 54.000 0.283 0.000 0.848 49 D CB 0.569 41.495 40.800 0.210 0.000 0.949 49 D HN 0.394 nan 8.370 nan 0.000 0.509 50 S N -1.288 114.258 115.700 -0.256 0.000 2.588 50 S HA 0.581 5.048 4.470 -0.006 0.000 0.269 50 S C 0.770 174.918 174.600 -0.752 0.000 1.157 50 S CA -0.343 57.325 58.200 -0.887 0.000 0.824 50 S CB 1.930 64.857 63.200 -0.455 0.000 1.126 50 S HN -0.100 nan 8.310 nan 0.000 0.464 51 A N 1.491 123.748 122.820 -0.939 0.000 1.908 51 A HA -0.077 4.239 4.320 -0.006 0.000 0.218 51 A C 1.975 179.533 177.584 -0.044 0.000 1.181 51 A CA 1.980 53.898 52.037 -0.199 0.000 0.627 51 A CB -0.942 17.998 19.000 -0.101 0.000 0.818 51 A HN 0.884 nan 8.150 nan 0.000 0.445 52 K N -0.352 119.953 120.400 -0.158 0.000 2.211 52 K HA -0.180 4.137 4.320 -0.006 0.000 0.204 52 K C 1.870 178.347 176.600 -0.205 0.000 1.047 52 K CA 1.543 57.746 56.287 -0.140 0.000 0.935 52 K CB -0.137 32.269 32.500 -0.156 0.000 0.728 52 K HN 0.664 nan 8.250 nan 0.000 0.452 53 E N -0.784 119.225 120.200 -0.319 0.000 2.106 53 E HA -0.189 4.157 4.350 -0.006 0.000 0.192 53 E C 1.755 177.925 176.600 -0.716 0.000 0.984 53 E CA 1.241 57.250 56.400 -0.651 0.000 0.806 53 E CB -0.066 29.100 29.700 -0.890 0.000 0.750 53 E HN 0.389 nan 8.360 nan 0.000 0.458 54 Y N 0.733 120.912 120.300 -0.201 0.000 2.145 54 Y HA -0.187 4.359 4.550 -0.006 0.000 0.286 54 Y C 2.211 178.074 175.900 -0.061 0.000 1.145 54 Y CA 0.968 59.092 58.100 0.041 0.000 1.148 54 Y CB -0.131 38.444 38.460 0.192 0.000 0.981 54 Y HN 0.008 nan 8.280 nan 0.000 0.507 55 L N -0.440 120.826 121.223 0.071 0.000 2.141 55 L HA -0.175 4.162 4.340 -0.006 0.000 0.209 55 L C 1.858 178.681 176.870 -0.078 0.000 1.094 55 L CA 1.436 56.274 54.840 -0.004 0.000 0.763 55 L CB -0.396 41.655 42.059 -0.014 0.000 0.908 55 L HN 0.333 nan 8.230 nan 0.000 0.437 56 E N -0.227 119.878 120.200 -0.158 0.000 2.216 56 E HA -0.053 4.293 4.350 -0.006 0.000 0.192 56 E C 1.852 178.310 176.600 -0.235 0.000 0.973 56 E CA 0.384 56.672 56.400 -0.187 0.000 0.851 56 E CB 0.343 29.918 29.700 -0.209 0.000 0.804 56 E HN 0.465 nan 8.360 nan 0.000 0.477 57 K N 0.098 120.277 120.400 -0.368 0.000 2.161 57 K HA 0.049 4.366 4.320 -0.006 0.000 0.205 57 K C 0.235 176.726 176.600 -0.181 0.000 1.035 57 K CA 0.617 56.670 56.287 -0.390 0.000 0.970 57 K CB 0.491 32.526 32.500 -0.774 0.000 0.866 57 K HN -0.128 nan 8.250 nan 0.000 0.461 58 D N -1.283 119.088 120.400 -0.049 0.000 2.688 58 D HA 0.226 4.862 4.640 -0.006 0.000 0.210 58 D C -0.757 175.719 176.300 0.294 0.000 1.333 58 D CA -0.294 53.785 54.000 0.131 0.000 0.920 58 D CB 1.653 42.569 40.800 0.194 0.000 1.554 58 D HN 0.100 nan 8.370 nan 0.000 0.579 59 A N 3.147 126.058 122.820 0.150 0.000 2.206 59 A HA 0.023 4.340 4.320 -0.006 0.000 0.211 59 A C 1.090 178.842 177.584 0.280 0.000 1.158 59 A CA 0.693 52.863 52.037 0.221 0.000 0.761 59 A CB -0.454 18.592 19.000 0.076 0.000 0.801 59 A HN 0.663 nan 8.150 nan 0.000 0.473 60 Y N 0.317 120.857 120.300 0.400 0.000 2.314 60 Y HA 0.045 4.592 4.550 -0.006 0.000 0.294 60 Y C -1.322 174.786 175.900 0.347 0.000 1.119 60 Y CA -0.473 57.816 58.100 0.314 0.000 1.179 60 Y CB -1.022 37.612 38.460 0.290 0.000 1.025 60 Y HN 0.165 nan 8.280 nan 0.000 0.541 61 P HA -0.033 nan 4.420 nan 0.000 0.258 61 P C 0.803 178.311 177.300 0.347 0.000 1.172 61 P CA 2.069 65.491 63.100 0.536 0.000 0.762 61 P CB 0.213 32.131 31.700 0.363 0.000 0.764 62 G N 1.994 110.943 108.800 0.249 0.000 2.189 62 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.267 62 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.267 62 G C 0.503 175.443 174.900 0.066 0.000 0.975 62 G CA 0.170 45.327 45.100 0.096 0.000 0.644 62 G HN 0.870 nan 8.290 nan 0.000 0.537 63 A N -0.394 122.493 122.820 0.112 0.000 2.313 63 A HA 0.714 5.031 4.320 -0.006 0.000 0.261 63 A C 0.697 178.331 177.584 0.084 0.000 1.090 63 A CA 0.894 52.973 52.037 0.070 0.000 0.807 63 A CB 0.455 19.561 19.000 0.176 0.000 1.055 63 A HN 0.678 nan 8.150 nan 0.000 0.492 64 T N 1.144 115.718 114.554 0.033 0.000 2.749 64 T HA 0.463 4.809 4.350 -0.006 0.000 0.295 64 T C 0.003 174.770 174.700 0.112 0.000 0.936 64 T CA 0.057 62.202 62.100 0.074 0.000 1.060 64 T CB 0.067 68.906 68.868 -0.047 0.000 0.904 64 T HN 1.112 nan 8.240 nan 0.000 0.500 65 V N 1.510 121.427 119.914 0.004 0.000 2.628 65 V HA 1.091 5.208 4.120 -0.006 0.000 0.306 65 V C 0.177 176.176 176.094 -0.158 0.000 1.045 65 V CA -0.311 61.926 62.300 -0.105 0.000 0.905 65 V CB 1.363 32.906 31.823 -0.466 0.000 0.997 65 V HN 1.039 nan 8.190 nan 0.000 0.436 66 G N 3.427 112.170 108.800 -0.095 0.000 2.335 66 G HA2 0.443 4.400 3.960 -0.006 0.000 0.291 66 G HA3 0.443 4.400 3.960 -0.006 0.000 0.291 66 G C -2.907 171.900 174.900 -0.156 0.000 1.261 66 G CA 0.128 45.105 45.100 -0.205 0.000 0.871 66 G HN 0.450 nan 8.290 nan 0.000 0.491 67 P HA 0.080 nan 4.420 nan 0.000 0.222 67 P C 0.849 177.828 177.300 -0.536 0.000 1.147 67 P CA 1.758 64.542 63.100 -0.527 0.000 0.790 67 P CB -0.027 31.319 31.700 -0.590 0.000 0.780 68 T N -2.935 111.469 114.554 -0.250 0.000 2.786 68 T HA 0.743 5.090 4.350 -0.006 0.000 0.283 68 T C -0.268 174.396 174.700 -0.060 0.000 0.992 68 T CA -1.081 60.944 62.100 -0.124 0.000 0.954 68 T CB 1.763 70.674 68.868 0.072 0.000 0.934 68 T HN 0.019 nan 8.240 nan 0.000 0.440 69 A N 2.727 125.483 122.820 -0.106 0.000 2.331 69 A HA 0.894 5.211 4.320 -0.006 0.000 0.283 69 A C 1.093 178.739 177.584 0.103 0.000 1.142 69 A CA 0.311 52.337 52.037 -0.018 0.000 0.812 69 A CB -0.458 18.456 19.000 -0.144 0.000 1.074 69 A HN 2.259 nan 8.150 nan 0.000 0.497 70 G N 1.576 110.542 108.800 0.276 0.000 2.549 70 G HA2 -0.055 3.902 3.960 -0.006 0.000 0.404 70 G HA3 -0.055 3.902 3.960 -0.006 0.000 0.404 70 G C -0.548 174.298 174.900 -0.090 0.000 1.292 70 G CA -0.628 44.461 45.100 -0.018 0.000 0.935 70 G HN 0.961 nan 8.290 nan 0.000 0.512 71 R N -0.633 119.793 120.500 -0.123 0.000 2.297 71 R HA 0.607 4.943 4.340 -0.006 0.000 0.308 71 R C -0.088 176.181 176.300 -0.051 0.000 1.029 71 R CA -0.464 55.577 56.100 -0.098 0.000 0.929 71 R CB 1.112 31.340 30.300 -0.121 0.000 1.046 71 R HN 0.414 nan 8.270 nan 0.000 0.461 72 I N 2.986 123.538 120.570 -0.029 0.000 2.354 72 I HA 0.163 4.329 4.170 -0.006 0.000 0.286 72 I C 0.291 176.394 176.117 -0.022 0.000 1.007 72 I CA -0.735 60.555 61.300 -0.017 0.000 1.167 72 I CB 1.557 39.557 38.000 0.000 0.000 1.320 72 I HN 0.397 nan 8.210 nan 0.000 0.458 73 K N 6.915 127.300 120.400 -0.025 0.000 2.453 73 K HA -0.085 4.231 4.320 -0.006 0.000 0.280 73 K C 0.016 176.605 176.600 -0.018 0.000 1.045 73 K CA 0.595 56.867 56.287 -0.025 0.000 1.059 73 K CB 0.270 32.755 32.500 -0.025 0.000 0.901 73 K HN 0.620 nan 8.250 nan 0.000 0.475 74 D N 3.073 123.463 120.400 -0.017 0.000 3.077 74 D HA -0.205 4.431 4.640 -0.006 0.000 0.217 74 D C 0.672 176.964 176.300 -0.014 0.000 1.162 74 D CA 1.518 55.510 54.000 -0.014 0.000 0.943 74 D CB -1.299 39.493 40.800 -0.013 0.000 1.122 74 D HN 1.037 nan 8.370 nan 0.000 0.413 75 G N -0.380 108.410 108.800 -0.016 0.000 2.168 75 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.257 75 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.257 75 G C 0.090 174.973 174.900 -0.028 0.000 0.997 75 G CA 0.603 45.689 45.100 -0.024 0.000 0.708 75 G HN 0.521 nan 8.290 nan 0.000 0.520 76 L N 1.308 122.522 121.223 -0.014 0.000 2.264 76 L HA 0.725 5.062 4.340 -0.006 0.000 0.289 76 L C 0.408 177.284 176.870 0.009 0.000 1.044 76 L CA -0.830 54.009 54.840 -0.001 0.000 0.807 76 L CB 1.634 43.692 42.059 -0.002 0.000 1.192 76 L HN 0.605 nan 8.230 nan 0.000 0.425 77 V N 1.862 121.795 119.914 0.031 0.000 2.960 77 V HA 0.650 4.766 4.120 -0.006 0.000 0.315 77 V C -0.587 175.567 176.094 0.099 0.000 1.087 77 V CA -1.035 61.291 62.300 0.044 0.000 0.982 77 V CB 1.855 33.688 31.823 0.016 0.000 1.039 77 V HN 0.718 nan 8.190 nan 0.000 0.437 78 K N 2.431 122.882 120.400 0.086 0.000 2.394 78 K HA 0.694 5.011 4.320 -0.006 0.000 0.260 78 K C -1.513 175.157 176.600 0.116 0.000 0.967 78 K CA -0.561 55.795 56.287 0.115 0.000 0.855 78 K CB 1.491 34.032 32.500 0.068 0.000 1.101 78 K HN 0.765 nan 8.250 nan 0.000 0.433 79 I N 2.843 123.530 120.570 0.196 0.000 2.382 79 I HA 0.089 4.255 4.170 -0.006 0.000 0.285 79 I C -0.121 176.085 176.117 0.149 0.000 1.007 79 I CA -0.471 60.895 61.300 0.110 0.000 1.142 79 I CB 1.855 39.803 38.000 -0.085 0.000 1.289 79 I HN 0.640 nan 8.210 nan 0.000 0.453 80 S N 4.782 120.533 115.700 0.085 0.000 3.524 80 S HA -0.199 4.268 4.470 -0.006 0.000 0.377 80 S C 1.229 175.880 174.600 0.084 0.000 0.949 80 S CA 0.727 58.972 58.200 0.076 0.000 1.264 80 S CB -1.225 62.014 63.200 0.065 0.000 0.918 80 S HN 1.361 nan 8.310 nan 0.000 0.517 81 G N -0.055 108.789 108.800 0.072 0.000 2.168 81 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.263 81 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.263 81 G C -0.129 174.804 174.900 0.055 0.000 0.977 81 G CA 0.979 46.112 45.100 0.054 0.000 0.659 81 G HN 0.705 nan 8.290 nan 0.000 0.533 82 K N 0.213 120.676 120.400 0.105 0.000 2.316 82 K HA 0.426 4.743 4.320 -0.006 0.000 0.251 82 K C -1.330 175.323 176.600 0.088 0.000 0.934 82 K CA -0.972 55.349 56.287 0.056 0.000 0.802 82 K CB 1.252 33.787 32.500 0.058 0.000 1.171 82 K HN 0.021 nan 8.250 nan 0.000 0.426 83 D N 1.713 122.074 120.400 -0.065 0.000 2.264 83 D HA 0.226 4.863 4.640 -0.006 0.000 0.250 83 D C -0.988 175.200 176.300 -0.187 0.000 1.113 83 D CA 0.343 54.322 54.000 -0.035 0.000 0.871 83 D CB 0.471 41.238 40.800 -0.056 0.000 1.167 83 D HN 0.220 nan 8.370 nan 0.000 0.447 84 Y N 0.902 121.178 120.300 -0.040 0.000 2.462 84 Y HA 0.480 5.030 4.550 -0.000 0.000 0.346 84 Y C -0.029 175.824 175.900 -0.079 0.000 0.976 84 Y CA -0.956 57.108 58.100 -0.059 0.000 1.044 84 Y CB 1.368 39.783 38.460 -0.075 0.000 1.230 84 Y HN 0.163 nan 8.280 nan 0.000 0.455 85 I N 4.440 125.046 120.570 0.060 0.000 2.339 85 I HA 0.344 4.511 4.170 -0.006 0.000 0.290 85 I C -0.578 175.518 176.117 -0.034 0.000 0.994 85 I CA -0.225 61.075 61.300 0.000 0.000 1.191 85 I CB 0.719 38.710 38.000 -0.014 0.000 1.343 85 I HN 0.351 nan 8.210 nan 0.000 0.458 86 L N 4.812 125.978 121.223 -0.095 0.000 2.431 86 L HA 0.383 4.720 4.340 -0.006 0.000 0.260 86 L C 0.816 177.645 176.870 -0.067 0.000 1.098 86 L CA -0.855 53.880 54.840 -0.175 0.000 0.800 86 L CB 0.434 42.292 42.059 -0.335 0.000 1.210 86 L HN 0.612 nan 8.230 nan 0.000 0.465 87 N N 1.415 120.099 118.700 -0.027 0.000 2.411 87 N HA -0.052 4.684 4.740 -0.006 0.000 0.261 87 N C -0.992 174.541 175.510 0.038 0.000 1.248 87 N CA 0.209 53.279 53.050 0.033 0.000 0.885 87 N CB 0.570 39.108 38.487 0.084 0.000 1.062 87 N HN 0.538 nan 8.380 nan 0.000 0.471 88 Q N 2.307 122.126 119.800 0.031 0.000 2.368 88 Q HA 0.178 4.515 4.340 -0.006 0.000 0.256 88 Q C 0.186 176.211 176.000 0.041 0.000 0.980 88 Q CA -0.658 55.163 55.803 0.028 0.000 0.887 88 Q CB 0.861 29.607 28.738 0.013 0.000 1.221 88 Q HN 0.646 nan 8.270 nan 0.000 0.458 89 N N 1.547 120.278 118.700 0.053 0.000 2.171 89 N HA -0.015 4.721 4.740 -0.006 0.000 0.212 89 N C -0.422 175.120 175.510 0.053 0.000 1.184 89 N CA -0.047 53.042 53.050 0.065 0.000 0.888 89 N CB 0.857 39.407 38.487 0.105 0.000 1.038 89 N HN 0.512 nan 8.380 nan 0.000 0.517 90 E N 0.807 121.025 120.200 0.030 0.000 2.914 90 E HA 0.406 4.753 4.350 -0.006 0.000 0.246 90 E C 0.175 176.778 176.600 0.005 0.000 1.146 90 E CA -0.174 56.236 56.400 0.016 0.000 0.803 90 E CB 0.100 29.797 29.700 -0.007 0.000 1.409 90 E HN 0.296 nan 8.360 nan 0.000 0.392 91 G N 4.574 113.381 108.800 0.011 0.000 2.574 91 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.286 91 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.286 91 G C -1.616 173.286 174.900 0.004 0.000 1.212 91 G CA 0.075 45.178 45.100 0.006 0.000 0.979 91 G HN 0.514 nan 8.290 nan 0.000 0.557 92 P HA 0.168 nan 4.420 nan 0.000 0.249 92 P C 0.507 177.803 177.300 -0.006 0.000 1.229 92 P CA 0.712 63.810 63.100 -0.003 0.000 0.788 92 P CB 0.296 31.992 31.700 -0.007 0.000 1.072 93 Q N -0.060 119.735 119.800 -0.009 0.000 2.227 93 Q HA 0.368 4.704 4.340 -0.006 0.000 0.245 93 Q C -0.128 175.871 176.000 -0.002 0.000 0.926 93 Q CA 0.336 56.130 55.803 -0.015 0.000 0.895 93 Q CB 0.599 29.318 28.738 -0.032 0.000 1.230 93 Q HN -0.164 nan 8.270 nan 0.000 0.450 94 T N 2.581 117.135 114.554 0.000 0.000 2.781 94 T HA 0.458 4.805 4.350 -0.006 0.000 0.305 94 T C -1.038 173.673 174.700 0.018 0.000 1.001 94 T CA -0.485 61.632 62.100 0.028 0.000 0.950 94 T CB 0.049 68.936 68.868 0.033 0.000 0.955 94 T HN 0.314 nan 8.240 nan 0.000 0.471 95 L N 5.037 126.269 121.223 0.015 0.000 2.296 95 L HA 0.500 4.837 4.340 -0.006 0.000 0.286 95 L C -0.010 176.890 176.870 0.051 0.000 1.023 95 L CA -0.059 54.737 54.840 -0.073 0.000 0.812 95 L CB 0.179 42.148 42.059 -0.151 0.000 1.223 95 L HN 0.664 nan 8.230 nan 0.000 0.421 96 H N 4.359 123.399 119.070 -0.049 0.000 2.604 96 H HA -0.148 4.405 4.556 -0.006 0.000 0.321 96 H C 1.307 176.676 175.328 0.068 0.000 1.132 96 H CA 0.853 56.871 56.048 -0.051 0.000 1.129 96 H CB -1.302 28.357 29.762 -0.172 0.000 1.526 96 H HN 1.106 nan 8.280 nan 0.000 0.415 97 G N -1.860 107.078 108.800 0.229 0.000 2.168 97 G HA2 0.072 4.029 3.960 -0.006 0.000 0.263 97 G HA3 0.072 4.029 3.960 -0.006 0.000 0.263 97 G C 1.117 176.211 174.900 0.323 0.000 0.977 97 G CA 1.144 46.403 45.100 0.265 0.000 0.659 97 G HN 1.860 nan 8.290 nan 0.000 0.533 98 G N -0.792 108.165 108.800 0.263 0.000 2.631 98 G HA2 0.357 4.314 3.960 -0.006 0.000 0.504 98 G HA3 0.357 4.314 3.960 -0.006 0.000 0.504 98 G C -0.103 174.937 174.900 0.235 0.000 1.306 98 G CA 0.523 45.757 45.100 0.223 0.000 0.897 98 G HN 1.947 nan 8.290 nan 0.000 0.520 99 E N 0.398 120.704 120.200 0.178 0.000 2.390 99 E HA 0.458 4.804 4.350 -0.006 0.000 0.261 99 E C 0.038 176.728 176.600 0.150 0.000 1.076 99 E CA 0.271 56.769 56.400 0.163 0.000 0.905 99 E CB 0.530 30.293 29.700 0.105 0.000 0.984 99 E HN 0.609 nan 8.360 nan 0.000 0.427 100 E N -0.123 120.146 120.200 0.116 0.000 2.269 100 E HA -0.218 4.129 4.350 -0.006 0.000 0.223 100 E C -0.444 176.179 176.600 0.040 0.000 1.244 100 E CA 0.924 57.340 56.400 0.026 0.000 0.713 100 E CB -1.593 28.121 29.700 0.023 0.000 1.178 100 E HN 0.552 nan 8.360 nan 0.000 0.370 101 S N -0.495 115.285 115.700 0.133 0.000 2.598 101 S HA 0.401 4.868 4.470 -0.006 0.000 0.267 101 S C 1.941 176.619 174.600 0.129 0.000 1.189 101 S CA 0.005 58.324 58.200 0.198 0.000 1.010 101 S CB 0.579 63.988 63.200 0.348 0.000 1.084 101 S HN 0.424 nan 8.310 nan 0.000 0.541 102 I N 0.876 121.585 120.570 0.232 0.000 2.530 102 I HA -0.156 4.011 4.170 -0.006 0.000 0.257 102 I C 1.950 178.303 176.117 0.393 0.000 1.179 102 I CA 1.858 63.316 61.300 0.262 0.000 1.440 102 I CB -0.796 37.379 38.000 0.292 0.000 1.087 102 I HN 0.728 nan 8.210 nan 0.000 0.440 103 H N 1.249 120.458 119.070 0.231 0.000 2.547 103 H HA 0.019 4.572 4.556 -0.006 0.000 0.272 103 H C 1.792 177.196 175.328 0.127 0.000 0.989 103 H CA 1.340 57.495 56.048 0.178 0.000 1.214 103 H CB -0.934 28.927 29.762 0.165 0.000 1.389 103 H HN 0.562 nan 8.280 nan 0.000 0.577 104 T N -2.019 112.280 114.554 -0.426 0.000 3.069 104 T HA 0.172 4.519 4.350 -0.006 0.000 0.252 104 T C 0.577 175.247 174.700 -0.050 0.000 1.053 104 T CA -0.603 61.325 62.100 -0.287 0.000 0.964 104 T CB 0.479 69.123 68.868 -0.374 0.000 1.005 104 T HN -0.013 nan 8.240 nan 0.000 0.532 105 K N 1.312 121.753 120.400 0.068 0.000 2.095 105 K HA 0.506 4.823 4.320 -0.006 0.000 0.252 105 K C -0.378 176.379 176.600 0.262 0.000 0.977 105 K CA -0.846 55.504 56.287 0.105 0.000 0.900 105 K CB 1.550 34.052 32.500 0.004 0.000 1.060 105 K HN 0.237 nan 8.250 nan 0.000 0.449 106 L N 2.299 123.642 121.223 0.200 0.000 2.278 106 L HA 0.207 4.543 4.340 -0.006 0.000 0.287 106 L C -0.511 176.573 176.870 0.356 0.000 1.072 106 L CA -0.630 54.377 54.840 0.278 0.000 0.819 106 L CB 0.191 42.363 42.059 0.188 0.000 1.176 106 L HN 0.330 nan 8.230 nan 0.000 0.435 107 W N 2.099 123.492 121.300 0.156 0.000 2.375 107 W HA 0.414 5.071 4.660 -0.005 0.000 0.336 107 W C 0.751 177.451 176.519 0.301 0.000 1.160 107 W CA -0.863 56.608 57.345 0.210 0.000 1.266 107 W CB 0.972 30.592 29.460 0.268 0.000 1.195 107 W HN 0.412 nan 8.180 nan 0.000 0.599 108 T N -0.173 114.642 114.554 0.434 0.000 2.849 108 T HA 0.662 5.009 4.350 -0.006 0.000 0.284 108 T C -0.903 174.038 174.700 0.401 0.000 1.004 108 T CA -0.237 62.043 62.100 0.299 0.000 1.021 108 T CB 1.045 69.983 68.868 0.117 0.000 1.013 108 T HN 0.455 nan 8.240 nan 0.000 0.527 109 Y N -2.343 118.009 120.300 0.087 0.000 2.656 109 Y HA 0.785 5.332 4.550 -0.006 0.000 0.334 109 Y C -1.300 174.534 175.900 -0.111 0.000 1.179 109 Y CA -1.312 56.730 58.100 -0.096 0.000 1.050 109 Y CB 1.316 39.532 38.460 -0.408 0.000 1.308 109 Y HN 0.752 nan 8.280 nan 0.000 0.456 110 E N 1.229 121.421 120.200 -0.013 0.000 2.331 110 E HA 0.586 4.933 4.350 -0.006 0.000 0.275 110 E C -1.760 174.846 176.600 0.010 0.000 0.895 110 E CA -1.198 55.174 56.400 -0.047 0.000 0.753 110 E CB 3.379 33.047 29.700 -0.055 0.000 1.216 110 E HN 0.525 nan 8.360 nan 0.000 0.434 111 V N 1.962 121.896 119.914 0.033 0.000 2.427 111 V HA 0.398 4.514 4.120 -0.006 0.000 0.286 111 V C -0.212 175.883 176.094 0.002 0.000 1.034 111 V CA -0.365 61.945 62.300 0.018 0.000 0.893 111 V CB 1.745 33.604 31.823 0.060 0.000 0.982 111 V HN 0.678 nan 8.190 nan 0.000 0.452 112 T N 3.212 117.762 114.554 -0.006 0.000 2.815 112 T HA 0.269 4.615 4.350 -0.006 0.000 0.289 112 T C -0.739 173.965 174.700 0.007 0.000 1.000 112 T CA -0.353 61.746 62.100 -0.002 0.000 0.958 112 T CB 1.062 69.926 68.868 -0.007 0.000 0.944 112 T HN 0.740 nan 8.240 nan 0.000 0.442 113 D N 3.318 123.725 120.400 0.011 0.000 2.347 113 D HA 0.241 4.878 4.640 -0.006 0.000 0.235 113 D C 0.423 176.728 176.300 0.009 0.000 1.149 113 D CA -0.546 53.463 54.000 0.015 0.000 0.850 113 D CB 0.754 41.566 40.800 0.019 0.000 1.061 113 D HN 0.428 nan 8.370 nan 0.000 0.487 114 L N 3.254 124.482 121.223 0.008 0.000 2.818 114 L HA 0.342 4.679 4.340 -0.006 0.000 0.243 114 L C 1.755 178.625 176.870 0.000 0.000 1.185 114 L CA -0.031 54.810 54.840 0.001 0.000 0.988 114 L CB -0.069 41.988 42.059 -0.003 0.000 1.292 114 L HN 0.715 nan 8.230 nan 0.000 0.519 115 G N 1.157 109.961 108.800 0.005 0.000 4.886 115 G HA2 -0.437 3.519 3.960 -0.006 0.000 0.305 115 G HA3 -0.437 3.519 3.960 -0.006 0.000 0.305 115 G C 1.024 175.923 174.900 -0.002 0.000 1.483 115 G CA 0.487 45.589 45.100 0.003 0.000 1.029 115 G HN 0.340 nan 8.290 nan 0.000 0.746 116 A N 1.040 123.853 122.820 -0.012 0.000 2.119 116 A HA 0.517 4.833 4.320 -0.006 0.000 0.216 116 A C 0.980 178.543 177.584 -0.036 0.000 1.152 116 A CA 2.159 54.180 52.037 -0.026 0.000 0.708 116 A CB -0.091 18.890 19.000 -0.030 0.000 0.805 116 A HN 0.846 nan 8.150 nan 0.000 0.460 117 E N -0.642 119.549 120.200 -0.016 0.000 2.292 117 E HA 0.548 4.894 4.350 -0.006 0.000 0.272 117 E C -1.942 174.673 176.600 0.025 0.000 0.881 117 E CA -0.534 55.865 56.400 -0.002 0.000 0.754 117 E CB 2.239 31.935 29.700 -0.007 0.000 1.201 117 E HN -0.047 nan 8.360 nan 0.000 0.425 118 V N 3.981 123.931 119.914 0.061 0.000 2.487 118 V HA 0.325 4.442 4.120 -0.006 0.000 0.298 118 V C -0.663 175.469 176.094 0.064 0.000 1.028 118 V CA -0.687 61.652 62.300 0.065 0.000 0.860 118 V CB 1.730 33.607 31.823 0.089 0.000 0.991 118 V HN 0.711 nan 8.190 nan 0.000 0.427 119 Q N 2.948 122.761 119.800 0.022 0.000 2.309 119 Q HA 0.731 5.067 4.340 -0.006 0.000 0.264 119 Q C -1.298 174.661 176.000 -0.067 0.000 1.008 119 Q CA -0.744 55.054 55.803 -0.009 0.000 0.853 119 Q CB 2.885 31.616 28.738 -0.013 0.000 1.314 119 Q HN 0.573 nan 8.270 nan 0.000 0.448 120 V N 2.408 122.234 119.914 -0.148 0.000 2.349 120 V HA 0.297 4.414 4.120 -0.006 0.000 0.284 120 V C -0.525 175.329 176.094 -0.401 0.000 1.014 120 V CA -0.760 61.347 62.300 -0.323 0.000 0.826 120 V CB 1.199 32.730 31.823 -0.486 0.000 1.009 120 V HN 0.604 nan 8.190 nan 0.000 0.431 121 K N 4.815 125.033 120.400 -0.304 0.000 2.264 121 K HA 0.556 4.873 4.320 -0.006 0.000 0.277 121 K C -1.232 175.257 176.600 -0.184 0.000 1.067 121 K CA -0.395 55.791 56.287 -0.169 0.000 0.900 121 K CB 0.525 33.000 32.500 -0.042 0.000 1.124 121 K HN 0.449 nan 8.250 nan 0.000 0.469 122 F N 1.561 121.570 119.950 0.098 0.000 2.399 122 F HA 0.327 4.850 4.527 -0.006 0.000 0.334 122 F C 0.388 176.462 175.800 0.458 0.000 1.097 122 F CA -0.330 57.822 58.000 0.254 0.000 1.076 122 F CB 1.947 40.966 39.000 0.031 0.000 1.162 122 F HN 0.347 nan 8.300 nan 0.000 0.495 123 S N 3.085 119.207 115.700 0.702 0.000 2.570 123 S HA 0.851 5.318 4.470 -0.006 0.000 0.286 123 S C -1.610 173.103 174.600 0.190 0.000 1.099 123 S CA -0.663 57.809 58.200 0.453 0.000 0.913 123 S CB 2.307 65.631 63.200 0.206 0.000 1.085 123 S HN 0.494 nan 8.310 nan 0.000 0.480 124 L N 1.517 122.636 121.223 -0.173 0.000 2.653 124 L HA 0.655 4.992 4.340 -0.006 0.000 0.257 124 L C -1.910 174.765 176.870 -0.326 0.000 0.969 124 L CA -0.410 54.129 54.840 -0.502 0.000 0.869 124 L CB 1.869 43.073 42.059 -1.425 0.000 1.439 124 L HN 0.507 nan 8.230 nan 0.000 0.414 125 V N 2.430 122.191 119.914 -0.255 0.000 2.384 125 V HA 0.539 4.655 4.120 -0.006 0.000 0.287 125 V C -0.038 175.956 176.094 -0.167 0.000 1.020 125 V CA -0.469 61.730 62.300 -0.170 0.000 0.850 125 V CB 1.596 33.354 31.823 -0.109 0.000 0.987 125 V HN 0.776 nan 8.190 nan 0.000 0.436 126 S N 5.040 120.655 115.700 -0.142 0.000 2.416 126 S HA 0.340 4.806 4.470 -0.006 0.000 0.287 126 S C 0.198 174.762 174.600 -0.060 0.000 1.139 126 S CA -0.697 57.442 58.200 -0.101 0.000 1.058 126 S CB -0.224 62.923 63.200 -0.088 0.000 0.967 126 S HN 0.807 nan 8.310 nan 0.000 0.495 127 N N 3.531 122.207 118.700 -0.040 0.000 2.415 127 N HA 0.101 4.838 4.740 -0.006 0.000 0.248 127 N C -0.383 175.131 175.510 0.007 0.000 1.271 127 N CA -0.192 52.847 53.050 -0.019 0.000 0.913 127 N CB 0.279 38.760 38.487 -0.011 0.000 1.129 127 N HN 0.670 nan 8.380 nan 0.000 0.444 128 D N -0.280 120.126 120.400 0.008 0.000 2.488 128 D HA 0.211 4.848 4.640 -0.006 0.000 0.238 128 D C 1.247 177.575 176.300 0.046 0.000 1.138 128 D CA 1.605 55.620 54.000 0.026 0.000 0.873 128 D CB 0.118 40.929 40.800 0.019 0.000 1.183 128 D HN 0.680 nan 8.370 nan 0.000 0.458 129 G N 2.485 111.328 108.800 0.072 0.000 2.225 129 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.254 129 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.254 129 G C 0.606 175.567 174.900 0.101 0.000 0.988 129 G CA 0.425 45.574 45.100 0.083 0.000 0.625 129 G HN 0.730 nan 8.290 nan 0.000 0.527 130 T N 1.932 116.551 114.554 0.109 0.000 2.778 130 T HA 0.311 4.657 4.350 -0.006 0.000 0.282 130 T C 1.043 175.874 174.700 0.220 0.000 0.983 130 T CA 0.990 63.163 62.100 0.122 0.000 1.193 130 T CB 0.164 69.082 68.868 0.083 0.000 0.938 130 T HN 0.611 nan 8.240 nan 0.000 0.523 131 N N 2.004 120.804 118.700 0.167 0.000 2.708 131 N HA -0.242 4.495 4.740 -0.006 0.000 0.251 131 N C 1.166 176.727 175.510 0.084 0.000 1.123 131 N CA 1.854 55.012 53.050 0.181 0.000 0.739 131 N CB -1.370 37.293 38.487 0.294 0.000 1.113 131 N HN 1.162 nan 8.380 nan 0.000 0.561 132 G N -2.672 106.161 108.800 0.056 0.000 2.217 132 G HA2 -0.357 3.600 3.960 -0.006 0.000 0.246 132 G HA3 -0.357 3.600 3.960 -0.006 0.000 0.246 132 G C -0.058 174.795 174.900 -0.079 0.000 0.990 132 G CA 0.223 45.306 45.100 -0.028 0.000 0.627 132 G HN 0.425 nan 8.290 nan 0.000 0.522 133 Y N 2.015 122.327 120.300 0.021 0.000 2.402 133 Y HA 0.457 5.004 4.550 -0.004 0.000 0.333 133 Y C -1.711 174.156 175.900 -0.054 0.000 1.076 133 Y CA -1.838 56.242 58.100 -0.032 0.000 1.299 133 Y CB 0.759 39.217 38.460 -0.004 0.000 1.197 133 Y HN 0.010 nan 8.280 nan 0.000 0.517 134 P HA 0.229 nan 4.420 nan 0.000 0.271 134 P C 0.175 177.481 177.300 0.011 0.000 1.218 134 P CA 0.208 63.292 63.100 -0.028 0.000 0.780 134 P CB 1.186 32.791 31.700 -0.158 0.000 0.901 135 G N 1.290 110.094 108.800 0.006 0.000 2.694 135 G HA2 0.422 4.379 3.960 -0.006 0.000 0.246 135 G HA3 0.422 4.379 3.960 -0.006 0.000 0.246 135 G C -1.219 173.671 174.900 -0.016 0.000 1.205 135 G CA -0.803 44.289 45.100 -0.013 0.000 0.891 135 G HN 0.526 nan 8.290 nan 0.000 0.515 136 K N -0.577 119.808 120.400 -0.025 0.000 2.180 136 K HA 0.616 4.932 4.320 -0.006 0.000 0.251 136 K C -0.640 175.918 176.600 -0.070 0.000 1.014 136 K CA -0.229 56.035 56.287 -0.039 0.000 0.913 136 K CB 1.305 33.781 32.500 -0.040 0.000 1.008 136 K HN 0.310 nan 8.250 nan 0.000 0.490 137 I N 1.613 122.126 120.570 -0.095 0.000 2.410 137 I HA 0.148 4.314 4.170 -0.006 0.000 0.286 137 I C -0.606 175.419 176.117 -0.153 0.000 1.009 137 I CA -0.754 60.451 61.300 -0.159 0.000 1.111 137 I CB 1.756 39.631 38.000 -0.208 0.000 1.262 137 I HN 0.630 nan 8.210 nan 0.000 0.443 138 E N 7.755 127.868 120.200 -0.145 0.000 2.089 138 E HA 0.458 4.805 4.350 -0.006 0.000 0.284 138 E C -0.820 175.718 176.600 -0.103 0.000 1.023 138 E CA -0.287 56.050 56.400 -0.105 0.000 0.819 138 E CB 1.196 30.857 29.700 -0.065 0.000 1.076 138 E HN 0.490 nan 8.360 nan 0.000 0.396 139 M N 1.736 121.297 119.600 -0.064 0.000 2.578 139 M HA 0.395 4.871 4.480 -0.006 0.000 0.321 139 M C -0.225 176.193 176.300 0.197 0.000 1.182 139 M CA -0.788 54.545 55.300 0.055 0.000 0.965 139 M CB 2.107 34.797 32.600 0.149 0.000 1.694 139 M HN 0.392 nan 8.290 nan 0.000 0.461 140 S N 1.028 116.895 115.700 0.278 0.000 2.540 140 S HA 0.797 5.263 4.470 -0.006 0.000 0.275 140 S C -1.340 173.414 174.600 0.257 0.000 1.123 140 S CA -0.781 57.611 58.200 0.319 0.000 0.907 140 S CB 1.767 65.080 63.200 0.188 0.000 1.081 140 S HN 0.476 nan 8.310 nan 0.000 0.476 141 V N 2.771 122.810 119.914 0.208 0.000 2.483 141 V HA 0.556 4.672 4.120 -0.006 0.000 0.297 141 V C -0.332 175.697 176.094 -0.109 0.000 1.027 141 V CA -0.450 61.776 62.300 -0.124 0.000 0.855 141 V CB 1.740 33.344 31.823 -0.364 0.000 0.995 141 V HN 1.024 nan 8.190 nan 0.000 0.424 142 T N 4.599 119.029 114.554 -0.208 0.000 2.756 142 T HA 0.452 4.799 4.350 -0.006 0.000 0.290 142 T C -0.452 174.098 174.700 -0.249 0.000 0.985 142 T CA -0.334 61.687 62.100 -0.132 0.000 0.955 142 T CB 0.178 69.038 68.868 -0.012 0.000 0.930 142 T HN 0.560 nan 8.240 nan 0.000 0.451 143 H N 2.244 121.240 119.070 -0.123 0.000 2.488 143 H HA 0.564 5.117 4.556 -0.005 0.000 0.322 143 H C 0.212 175.462 175.328 -0.129 0.000 1.078 143 H CA -0.324 55.624 56.048 -0.167 0.000 1.260 143 H CB 1.496 30.809 29.762 -0.749 0.000 1.425 143 H HN 0.711 nan 8.280 nan 0.000 0.471 144 S N 3.037 118.879 115.700 0.236 0.000 2.599 144 S HA 0.655 5.122 4.470 -0.006 0.000 0.287 144 S C -1.176 173.691 174.600 0.446 0.000 1.105 144 S CA -0.843 57.494 58.200 0.227 0.000 0.899 144 S CB 2.468 65.746 63.200 0.129 0.000 1.100 144 S HN 0.343 nan 8.310 nan 0.000 0.482 145 F N 1.921 121.969 119.950 0.163 0.000 2.581 145 F HA 0.644 5.167 4.527 -0.006 0.000 0.311 145 F C -1.404 174.463 175.800 0.111 0.000 1.113 145 F CA -0.926 57.172 58.000 0.163 0.000 0.935 145 F CB 1.942 41.015 39.000 0.122 0.000 1.232 145 F HN 0.961 nan 8.300 nan 0.000 0.445 146 D N 1.853 122.023 120.400 -0.382 0.000 2.585 146 D HA 0.273 4.910 4.640 -0.006 0.000 0.254 146 D C -0.024 175.982 176.300 -0.490 0.000 1.067 146 D CA -0.488 53.321 54.000 -0.318 0.000 1.090 146 D CB 0.671 41.387 40.800 -0.140 0.000 1.408 146 D HN 0.308 nan 8.370 nan 0.000 0.554 147 D N -0.830 119.422 120.400 -0.247 0.000 2.350 147 D HA -0.060 4.576 4.640 -0.006 0.000 0.216 147 D C 0.164 176.367 176.300 -0.162 0.000 0.968 147 D CA 0.769 54.657 54.000 -0.186 0.000 0.894 147 D CB 0.009 40.752 40.800 -0.094 0.000 0.909 147 D HN 0.402 nan 8.370 nan 0.000 0.520 148 D N 0.540 120.842 120.400 -0.164 0.000 2.342 148 D HA 0.002 4.638 4.640 -0.006 0.000 0.221 148 D C 0.097 176.333 176.300 -0.107 0.000 1.101 148 D CA -0.093 53.847 54.000 -0.100 0.000 0.837 148 D CB 0.249 41.017 40.800 -0.054 0.000 0.938 148 D HN 0.019 nan 8.370 nan 0.000 0.508 149 N N 1.172 119.744 118.700 -0.213 0.000 2.741 149 N HA -0.167 4.570 4.740 -0.006 0.000 0.250 149 N C -0.507 175.160 175.510 0.262 0.000 1.115 149 N CA 0.790 53.831 53.050 -0.015 0.000 0.724 149 N CB -1.133 37.418 38.487 0.107 0.000 1.090 149 N HN 0.408 nan 8.380 nan 0.000 0.558 150 K N 0.023 120.486 120.400 0.105 0.000 2.213 150 K HA 0.261 4.578 4.320 -0.006 0.000 0.270 150 K C -0.142 176.764 176.600 0.510 0.000 1.002 150 K CA -0.616 55.844 56.287 0.287 0.000 0.868 150 K CB 1.117 33.682 32.500 0.109 0.000 1.093 150 K HN 0.141 nan 8.250 nan 0.000 0.454 151 W N 5.899 127.438 121.300 0.398 0.000 2.291 151 W HA 0.299 4.956 4.660 -0.006 0.000 0.312 151 W C -0.894 175.786 176.519 0.269 0.000 1.061 151 W CA -1.191 56.334 57.345 0.301 0.000 1.296 151 W CB 0.484 29.872 29.460 -0.120 0.000 1.223 151 W HN 0.390 nan 8.180 nan 0.000 0.421 152 K N 7.029 127.581 120.400 0.253 0.000 2.207 152 K HA 0.601 4.917 4.320 -0.006 0.000 0.255 152 K C -1.120 175.449 176.600 -0.052 0.000 0.941 152 K CA -0.657 55.621 56.287 -0.015 0.000 0.825 152 K CB 1.100 33.618 32.500 0.030 0.000 1.119 152 K HN 0.558 nan 8.250 nan 0.000 0.430 153 I N 3.435 123.890 120.570 -0.193 0.000 2.389 153 I HA 0.231 4.398 4.170 -0.006 0.000 0.288 153 I C -0.858 175.142 176.117 -0.196 0.000 0.999 153 I CA -0.966 60.160 61.300 -0.291 0.000 1.129 153 I CB 1.361 39.145 38.000 -0.361 0.000 1.288 153 I HN 0.615 nan 8.210 nan 0.000 0.444 154 H N 6.161 125.017 119.070 -0.357 0.000 2.589 154 H HA 0.502 5.055 4.556 -0.005 0.000 0.335 154 H C -1.682 173.515 175.328 -0.219 0.000 1.019 154 H CA -0.520 55.422 56.048 -0.176 0.000 1.213 154 H CB 0.861 30.570 29.762 -0.088 0.000 1.472 154 H HN 0.348 nan 8.280 nan 0.000 0.508 155 Y N 2.614 122.667 120.300 -0.413 0.000 2.361 155 Y HA 0.427 4.974 4.550 -0.005 0.000 0.332 155 Y C 0.174 175.949 175.900 -0.209 0.000 1.101 155 Y CA -0.525 57.494 58.100 -0.135 0.000 1.137 155 Y CB 1.512 40.088 38.460 0.194 0.000 1.207 155 Y HN 0.589 nan 8.280 nan 0.000 0.463 156 E N 1.283 121.581 120.200 0.164 0.000 2.356 156 E HA 0.850 5.196 4.350 -0.006 0.000 0.275 156 E C -1.530 175.166 176.600 0.159 0.000 0.904 156 E CA -1.190 55.300 56.400 0.150 0.000 0.757 156 E CB 2.518 32.253 29.700 0.060 0.000 1.232 156 E HN 0.643 nan 8.360 nan 0.000 0.442 157 A N 2.463 125.329 122.820 0.077 0.000 2.594 157 A HA 0.693 5.010 4.320 -0.006 0.000 0.296 157 A C -1.732 175.756 177.584 -0.160 0.000 1.061 157 A CA -0.595 51.327 52.037 -0.191 0.000 0.689 157 A CB 1.279 19.792 19.000 -0.811 0.000 1.280 157 A HN 0.433 nan 8.150 nan 0.000 0.406 158 I N 1.093 121.549 120.570 -0.190 0.000 2.607 158 I HA 0.473 4.639 4.170 -0.006 0.000 0.290 158 I C -0.116 175.908 176.117 -0.156 0.000 1.129 158 I CA -0.273 60.950 61.300 -0.128 0.000 1.042 158 I CB 1.847 39.809 38.000 -0.064 0.000 1.242 158 I HN 0.628 nan 8.210 nan 0.000 0.421 159 S N 2.962 118.583 115.700 -0.133 0.000 2.537 159 S HA 0.375 4.841 4.470 -0.006 0.000 0.301 159 S C 0.380 174.942 174.600 -0.062 0.000 1.092 159 S CA -0.375 57.758 58.200 -0.110 0.000 1.048 159 S CB 1.489 64.620 63.200 -0.115 0.000 1.053 159 S HN 0.549 nan 8.310 nan 0.000 0.501 160 D N 2.240 122.610 120.400 -0.050 0.000 2.277 160 D HA 0.196 4.833 4.640 -0.006 0.000 0.208 160 D C -0.023 176.265 176.300 -0.020 0.000 0.962 160 D CA 1.144 55.127 54.000 -0.029 0.000 0.865 160 D CB 0.298 41.084 40.800 -0.023 0.000 0.939 160 D HN 0.439 nan 8.370 nan 0.000 0.510 161 K N 0.384 120.769 120.400 -0.026 0.000 2.435 161 K HA 0.235 4.551 4.320 -0.006 0.000 0.251 161 K C -1.194 175.389 176.600 -0.029 0.000 0.954 161 K CA -0.892 55.385 56.287 -0.018 0.000 0.820 161 K CB 1.948 34.440 32.500 -0.014 0.000 1.292 161 K HN -0.243 nan 8.250 nan 0.000 0.436 162 D N 1.545 121.932 120.400 -0.021 0.000 2.487 162 D HA 0.039 4.676 4.640 -0.006 0.000 0.243 162 D C 0.075 176.336 176.300 -0.066 0.000 1.154 162 D CA 0.975 54.960 54.000 -0.025 0.000 0.876 162 D CB 1.035 41.832 40.800 -0.005 0.000 1.161 162 D HN 0.394 nan 8.370 nan 0.000 0.478 163 T N 0.139 114.666 114.554 -0.046 0.000 2.587 163 T HA 0.616 4.963 4.350 -0.006 0.000 0.282 163 T C -1.444 173.266 174.700 0.016 0.000 1.018 163 T CA -0.488 61.582 62.100 -0.050 0.000 1.120 163 T CB 0.728 69.590 68.868 -0.011 0.000 1.538 163 T HN 0.132 nan 8.240 nan 0.000 0.480 164 V N 0.283 120.255 119.914 0.097 0.000 2.735 164 V HA 0.953 5.069 4.120 -0.006 0.000 0.310 164 V C -1.444 174.774 176.094 0.207 0.000 1.061 164 V CA -0.876 61.503 62.300 0.131 0.000 0.913 164 V CB 1.560 33.452 31.823 0.115 0.000 1.005 164 V HN 0.770 nan 8.190 nan 0.000 0.428 165 F N 3.264 123.162 119.950 -0.087 0.000 2.605 165 F HA 0.745 5.269 4.527 -0.006 0.000 0.320 165 F C -0.571 175.065 175.800 -0.272 0.000 1.159 165 F CA -0.361 57.491 58.000 -0.247 0.000 0.999 165 F CB 2.163 40.926 39.000 -0.395 0.000 1.258 165 F HN 0.791 nan 8.300 nan 0.000 0.464 166 N N 6.288 124.595 118.700 -0.656 0.000 2.926 166 N HA 0.276 5.012 4.740 -0.006 0.000 0.201 166 N C -3.300 171.894 175.510 -0.526 0.000 1.419 166 N CA -1.078 51.721 53.050 -0.418 0.000 0.838 166 N CB 1.451 39.844 38.487 -0.156 0.000 1.534 166 N HN 0.141 nan 8.380 nan 0.000 0.569 167 P HA 0.412 nan 4.420 nan 0.000 0.279 167 P C -0.392 176.600 177.300 -0.513 0.000 1.276 167 P CA -0.133 62.580 63.100 -0.644 0.000 0.801 167 P CB 1.787 33.045 31.700 -0.736 0.000 1.127 168 T N -2.071 112.279 114.554 -0.340 0.000 2.731 168 T HA 0.653 5.000 4.350 -0.006 0.000 0.300 168 T C -1.153 173.565 174.700 0.031 0.000 1.283 168 T CA -0.678 61.308 62.100 -0.191 0.000 1.005 168 T CB 0.833 69.630 68.868 -0.118 0.000 1.420 168 T HN 0.477 nan 8.240 nan 0.000 0.503 169 G N 0.968 109.867 108.800 0.165 0.000 2.417 169 G HA2 0.443 4.400 3.960 -0.006 0.000 0.320 169 G HA3 0.443 4.400 3.960 -0.006 0.000 0.320 169 G C -0.247 174.735 174.900 0.137 0.000 1.204 169 G CA -0.529 44.705 45.100 0.223 0.000 0.923 169 G HN 0.705 nan 8.290 nan 0.000 0.466 170 N N 1.576 120.328 118.700 0.088 0.000 2.378 170 N HA 0.136 4.873 4.740 -0.006 0.000 0.243 170 N C 0.629 176.145 175.510 0.010 0.000 1.137 170 N CA -0.317 52.747 53.050 0.022 0.000 0.862 170 N CB 0.514 39.030 38.487 0.048 0.000 1.116 170 N HN 0.324 nan 8.380 nan 0.000 0.499 171 V N 1.044 120.973 119.914 0.025 0.000 2.843 171 V HA 0.040 4.157 4.120 -0.006 0.000 0.305 171 V C -0.816 175.162 176.094 -0.193 0.000 1.065 171 V CA 0.291 62.553 62.300 -0.063 0.000 1.116 171 V CB 0.252 31.997 31.823 -0.129 0.000 0.968 171 V HN 0.201 nan 8.190 nan 0.000 0.487 172 Y N 5.496 125.668 120.300 -0.213 0.000 2.350 172 Y HA 0.571 5.118 4.550 -0.006 0.000 0.338 172 Y C -0.161 175.562 175.900 -0.295 0.000 0.961 172 Y CA -0.398 57.609 58.100 -0.155 0.000 1.100 172 Y CB 1.611 40.010 38.460 -0.101 0.000 1.179 172 Y HN 0.569 nan 8.280 nan 0.000 0.454 173 F N 2.124 122.196 119.950 0.203 0.000 2.403 173 F HA 0.452 4.976 4.527 -0.006 0.000 0.326 173 F C 0.300 176.167 175.800 0.112 0.000 1.081 173 F CA -0.673 57.438 58.000 0.185 0.000 1.041 173 F CB 1.220 40.377 39.000 0.261 0.000 1.234 173 F HN 0.418 nan 8.300 nan 0.000 0.503 174 N N 2.220 121.126 118.700 0.343 0.000 2.969 174 N HA 0.126 4.863 4.740 -0.006 0.000 0.230 174 N C -0.251 175.450 175.510 0.319 0.000 1.397 174 N CA -0.093 53.107 53.050 0.251 0.000 0.762 174 N CB 0.387 38.907 38.487 0.056 0.000 1.495 174 N HN 0.610 nan 8.380 nan 0.000 0.583 175 L N 0.741 122.276 121.223 0.520 0.000 2.549 175 L HA -0.003 4.334 4.340 -0.006 0.000 0.230 175 L C 1.438 178.366 176.870 0.096 0.000 1.162 175 L CA 0.467 55.410 54.840 0.172 0.000 0.834 175 L CB -0.217 41.770 42.059 -0.120 0.000 0.947 175 L HN 0.374 nan 8.230 nan 0.000 0.452 176 N N 0.868 119.694 118.700 0.209 0.000 2.459 176 N HA -0.065 4.672 4.740 -0.006 0.000 0.181 176 N C 1.651 177.230 175.510 0.114 0.000 1.046 176 N CA 1.140 54.276 53.050 0.144 0.000 0.904 176 N CB 0.233 38.821 38.487 0.169 0.000 0.964 176 N HN 0.449 nan 8.380 nan 0.000 0.444 177 G N 0.912 109.792 108.800 0.133 0.000 2.168 177 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.263 177 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.263 177 G C -0.316 174.689 174.900 0.174 0.000 0.977 177 G CA 0.539 45.736 45.100 0.160 0.000 0.659 177 G HN 0.485 nan 8.290 nan 0.000 0.533 178 D N -0.869 119.601 120.400 0.116 0.000 2.855 178 D HA 0.651 5.288 4.640 -0.006 0.000 0.241 178 D C 1.029 177.351 176.300 0.037 0.000 1.277 178 D CA 0.318 54.376 54.000 0.097 0.000 0.918 178 D CB 1.040 41.899 40.800 0.098 0.000 1.462 178 D HN 0.438 nan 8.370 nan 0.000 0.559 179 A N 2.569 125.383 122.820 -0.010 0.000 2.125 179 A HA -0.105 4.211 4.320 -0.006 0.000 0.219 179 A C 1.761 179.329 177.584 -0.027 0.000 1.156 179 A CA 1.735 53.714 52.037 -0.096 0.000 0.671 179 A CB -0.333 18.559 19.000 -0.179 0.000 0.794 179 A HN 0.557 nan 8.150 nan 0.000 0.459 180 S N -0.712 115.002 115.700 0.023 0.000 2.603 180 S HA 0.104 4.571 4.470 -0.006 0.000 0.220 180 S C 0.221 174.841 174.600 0.034 0.000 0.967 180 S CA -0.109 58.111 58.200 0.033 0.000 0.920 180 S CB -0.123 63.105 63.200 0.047 0.000 0.773 180 S HN 0.582 nan 8.310 nan 0.000 0.529 181 E N 1.973 122.194 120.200 0.034 0.000 2.145 181 E HA 0.374 4.720 4.350 -0.006 0.000 0.270 181 E C -0.783 175.835 176.600 0.030 0.000 0.906 181 E CA -0.447 55.983 56.400 0.050 0.000 0.761 181 E CB 1.734 31.481 29.700 0.079 0.000 1.116 181 E HN 0.281 nan 8.360 nan 0.000 0.408 182 S N 1.563 117.280 115.700 0.028 0.000 2.568 182 S HA -0.011 4.456 4.470 -0.006 0.000 0.282 182 S C 1.088 175.689 174.600 0.002 0.000 1.338 182 S CA -0.534 57.667 58.200 0.001 0.000 1.045 182 S CB 0.756 63.970 63.200 0.023 0.000 0.873 182 S HN 0.457 nan 8.310 nan 0.000 0.516 183 V N 2.511 122.380 119.914 -0.076 0.000 3.646 183 V HA 0.176 4.293 4.120 -0.006 0.000 0.277 183 V C 1.678 177.752 176.094 -0.034 0.000 1.274 183 V CA 1.018 63.130 62.300 -0.314 0.000 1.164 183 V CB -1.303 30.154 31.823 -0.610 0.000 0.926 183 V HN 0.983 nan 8.190 nan 0.000 0.442 184 E N 2.802 123.114 120.200 0.187 0.000 2.401 184 E HA -0.256 4.091 4.350 -0.006 0.000 0.199 184 E C 1.437 177.925 176.600 -0.188 0.000 1.023 184 E CA 1.486 58.004 56.400 0.196 0.000 0.859 184 E CB -0.517 29.389 29.700 0.343 0.000 0.780 184 E HN 0.782 nan 8.360 nan 0.000 0.523 185 N N 0.399 118.982 118.700 -0.194 0.000 2.322 185 N HA -0.037 4.699 4.740 -0.006 0.000 0.194 185 N C -0.509 175.041 175.510 0.067 0.000 1.126 185 N CA 0.055 52.851 53.050 -0.423 0.000 0.845 185 N CB -0.229 38.162 38.487 -0.160 0.000 0.976 185 N HN 0.148 nan 8.380 nan 0.000 0.475 186 H N -0.175 118.853 119.070 -0.069 0.000 2.482 186 H HA 0.647 5.200 4.556 -0.006 0.000 0.344 186 H C 0.555 175.889 175.328 0.010 0.000 1.151 186 H CA -0.574 55.466 56.048 -0.013 0.000 1.300 186 H CB 1.155 30.885 29.762 -0.053 0.000 1.494 186 H HN 0.214 nan 8.280 nan 0.000 0.542 187 G N 1.069 109.940 108.800 0.119 0.000 2.348 187 G HA2 0.453 4.410 3.960 -0.006 0.000 0.312 187 G HA3 0.453 4.410 3.960 -0.006 0.000 0.312 187 G C -1.174 173.721 174.900 -0.009 0.000 1.126 187 G CA -0.375 44.808 45.100 0.138 0.000 0.865 187 G HN 0.462 nan 8.290 nan 0.000 0.474 188 L N 1.944 123.162 121.223 -0.008 0.000 2.385 188 L HA 0.814 5.151 4.340 -0.006 0.000 0.273 188 L C -0.076 176.800 176.870 0.010 0.000 0.990 188 L CA -1.034 53.733 54.840 -0.121 0.000 0.821 188 L CB 1.925 43.696 42.059 -0.479 0.000 1.279 188 L HN 0.709 nan 8.230 nan 0.000 0.412 189 R N 4.680 125.152 120.500 -0.047 0.000 2.534 189 R HA 0.837 5.173 4.340 -0.006 0.000 0.301 189 R C -2.152 174.113 176.300 -0.060 0.000 0.961 189 R CA -0.787 55.311 56.100 -0.004 0.000 0.871 189 R CB 1.711 32.000 30.300 -0.019 0.000 1.170 189 R HN 0.618 nan 8.270 nan 0.000 0.446 190 L N 3.183 124.401 121.223 -0.008 0.000 2.516 190 L HA 0.574 4.910 4.340 -0.006 0.000 0.267 190 L C -0.964 175.905 176.870 -0.001 0.000 0.957 190 L CA -0.238 54.575 54.840 -0.045 0.000 0.860 190 L CB 2.291 44.291 42.059 -0.098 0.000 1.265 190 L HN 0.923 nan 8.230 nan 0.000 0.403 191 A N 4.537 127.345 122.820 -0.021 0.000 3.051 191 A HA 0.744 5.061 4.320 -0.006 0.000 0.257 191 A C 0.217 177.827 177.584 0.044 0.000 1.785 191 A CA 0.473 52.511 52.037 0.002 0.000 1.420 191 A CB -0.999 17.986 19.000 -0.024 0.000 1.063 191 A HN 1.075 nan 8.150 nan 0.000 0.630 192 A N -0.274 122.597 122.820 0.084 0.000 2.408 192 A HA 0.634 4.951 4.320 -0.006 0.000 0.295 192 A C 0.564 178.239 177.584 0.151 0.000 1.040 192 A CA -0.239 51.886 52.037 0.147 0.000 0.707 192 A CB 1.040 20.198 19.000 0.264 0.000 1.235 192 A HN 0.337 nan 8.150 nan 0.000 0.418 193 S N 0.727 116.498 115.700 0.118 0.000 2.511 193 S HA 0.204 4.670 4.470 -0.006 0.000 0.214 193 S C 0.761 175.421 174.600 0.100 0.000 0.997 193 S CA 0.338 58.590 58.200 0.087 0.000 0.908 193 S CB 0.097 63.330 63.200 0.056 0.000 0.803 193 S HN 0.712 nan 8.310 nan 0.000 0.504 194 R N 0.097 120.681 120.500 0.140 0.000 2.837 194 R HA 0.663 4.999 4.340 -0.006 0.000 0.271 194 R C -1.128 175.288 176.300 0.193 0.000 0.993 194 R CA -0.785 55.403 56.100 0.147 0.000 0.931 194 R CB 1.845 32.206 30.300 0.101 0.000 1.206 194 R HN 0.309 nan 8.270 nan 0.000 0.474 195 F N -1.607 118.257 119.950 -0.143 0.000 2.675 195 F HA 0.754 5.278 4.527 -0.005 0.000 0.324 195 F C -1.424 174.254 175.800 -0.203 0.000 1.106 195 F CA -1.334 56.468 58.000 -0.330 0.000 0.970 195 F CB 1.458 39.989 39.000 -0.782 0.000 1.385 195 F HN 0.113 nan 8.300 nan 0.000 0.489 196 V N 3.125 122.676 119.914 -0.606 0.000 2.313 196 V HA 0.391 4.508 4.120 -0.006 0.000 0.278 196 V C -2.300 173.352 176.094 -0.737 0.000 1.017 196 V CA -1.786 60.197 62.300 -0.529 0.000 0.823 196 V CB 0.849 32.522 31.823 -0.250 0.000 1.010 196 V HN 0.530 nan 8.190 nan 0.000 0.443 197 P HA 0.363 nan 4.420 nan 0.000 0.277 197 P C -0.691 176.485 177.300 -0.207 0.000 1.240 197 P CA -0.303 62.489 63.100 -0.515 0.000 0.798 197 P CB 1.100 32.590 31.700 -0.350 0.000 0.979 198 L N 1.823 122.996 121.223 -0.083 0.000 2.343 198 L HA 0.348 4.685 4.340 -0.006 0.000 0.275 198 L C 2.076 178.920 176.870 -0.043 0.000 1.056 198 L CA -0.632 54.159 54.840 -0.080 0.000 0.804 198 L CB 0.844 42.841 42.059 -0.103 0.000 1.203 198 L HN 0.434 nan 8.230 nan 0.000 0.440 199 K N 0.640 121.011 120.400 -0.048 0.000 2.026 199 K HA -0.126 4.190 4.320 -0.006 0.000 0.208 199 K C -0.140 176.453 176.600 -0.011 0.000 1.048 199 K CA 1.938 58.208 56.287 -0.029 0.000 0.929 199 K CB 0.281 32.762 32.500 -0.031 0.000 0.713 199 K HN 0.928 nan 8.250 nan 0.000 0.439 200 D N -3.166 117.226 120.400 -0.013 0.000 3.435 200 D HA -0.149 4.488 4.640 -0.006 0.000 0.352 200 D C 0.223 176.521 176.300 -0.004 0.000 1.460 200 D CA -0.603 53.398 54.000 0.001 0.000 0.935 200 D CB -0.227 40.573 40.800 0.000 0.000 1.468 200 D HN -0.034 nan 8.370 nan 0.000 0.573 201 Q N 0.253 120.055 119.800 0.004 0.000 2.364 201 Q HA -0.146 4.191 4.340 -0.006 0.000 0.209 201 Q C 1.153 177.145 176.000 -0.013 0.000 0.977 201 Q CA 2.473 58.278 55.803 0.004 0.000 0.885 201 Q CB -0.709 28.038 28.738 0.016 0.000 0.941 201 Q HN 0.665 nan 8.270 nan 0.000 0.464 202 T N -2.588 111.953 114.554 -0.021 0.000 3.085 202 T HA 0.025 4.372 4.350 -0.006 0.000 0.263 202 T C 0.269 174.935 174.700 -0.057 0.000 1.127 202 T CA 0.779 62.859 62.100 -0.032 0.000 1.103 202 T CB -0.128 68.724 68.868 -0.027 0.000 0.921 202 T HN 0.591 nan 8.240 nan 0.000 0.510 203 E N 0.252 120.413 120.200 -0.063 0.000 3.628 203 E HA -0.178 4.169 4.350 -0.006 0.000 0.309 203 E C 0.202 176.738 176.600 -0.106 0.000 0.839 203 E CA 0.572 56.912 56.400 -0.100 0.000 1.123 203 E CB -2.292 27.328 29.700 -0.134 0.000 1.568 203 E HN 0.915 nan 8.360 nan 0.000 0.440 204 I N -1.769 118.754 120.570 -0.079 0.000 2.823 204 I HA 0.302 4.469 4.170 -0.006 0.000 0.290 204 I C 1.189 177.258 176.117 -0.080 0.000 1.091 204 I CA -1.135 60.120 61.300 -0.075 0.000 1.365 204 I CB 0.572 38.539 38.000 -0.054 0.000 1.427 204 I HN -0.114 nan 8.210 nan 0.000 0.583 205 V N 2.245 122.110 119.914 -0.081 0.000 2.843 205 V HA 0.197 4.313 4.120 -0.006 0.000 0.305 205 V C 1.451 177.501 176.094 -0.073 0.000 1.065 205 V CA -0.180 62.066 62.300 -0.089 0.000 1.116 205 V CB 0.814 32.583 31.823 -0.090 0.000 0.968 205 V HN 1.001 nan 8.190 nan 0.000 0.487 206 R N 2.716 123.166 120.500 -0.084 0.000 2.075 206 R HA 0.151 4.488 4.340 -0.006 0.000 0.232 206 R C 1.659 177.927 176.300 -0.053 0.000 1.126 206 R CA 1.801 57.863 56.100 -0.064 0.000 0.963 206 R CB -0.310 29.949 30.300 -0.068 0.000 0.858 206 R HN 1.379 nan 8.270 nan 0.000 0.435 207 G N -0.090 108.673 108.800 -0.061 0.000 2.367 207 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.181 207 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.181 207 G C -0.664 174.209 174.900 -0.045 0.000 1.000 207 G CA 0.070 45.142 45.100 -0.045 0.000 0.693 207 G HN 0.536 nan 8.290 nan 0.000 0.480 208 D N 0.174 120.539 120.400 -0.058 0.000 2.414 208 D HA 0.678 5.315 4.640 -0.006 0.000 0.241 208 D C -0.332 175.923 176.300 -0.075 0.000 1.008 208 D CA -0.899 53.070 54.000 -0.050 0.000 1.001 208 D CB 1.912 42.691 40.800 -0.035 0.000 1.277 208 D HN 0.225 nan 8.370 nan 0.000 0.538 209 I N 0.343 120.884 120.570 -0.048 0.000 2.406 209 I HA 0.318 4.484 4.170 -0.006 0.000 0.290 209 I C -0.607 175.513 176.117 0.004 0.000 0.999 209 I CA -1.011 60.264 61.300 -0.042 0.000 1.124 209 I CB 2.108 40.098 38.000 -0.017 0.000 1.289 209 I HN 0.085 nan 8.210 nan 0.000 0.441 210 V N 4.896 124.838 119.914 0.047 0.000 2.604 210 V HA 0.259 4.376 4.120 -0.006 0.000 0.305 210 V C -0.238 175.958 176.094 0.170 0.000 1.043 210 V CA -0.755 61.616 62.300 0.119 0.000 0.888 210 V CB 2.167 34.104 31.823 0.189 0.000 0.995 210 V HN 0.688 nan 8.190 nan 0.000 0.429 211 D N 3.641 124.099 120.400 0.096 0.000 2.383 211 D HA 0.190 4.827 4.640 -0.006 0.000 0.252 211 D C 0.533 176.851 176.300 0.029 0.000 1.166 211 D CA -0.063 53.974 54.000 0.063 0.000 0.879 211 D CB 1.316 42.136 40.800 0.034 0.000 1.164 211 D HN 0.605 nan 8.370 nan 0.000 0.462 212 I N 0.146 120.711 120.570 -0.008 0.000 4.009 212 I HA 0.223 4.389 4.170 -0.006 0.000 0.331 212 I C 0.488 176.557 176.117 -0.081 0.000 1.462 212 I CA -0.780 60.461 61.300 -0.098 0.000 1.117 212 I CB 0.153 38.016 38.000 -0.227 0.000 1.091 212 I HN -0.062 nan 8.210 nan 0.000 0.410 213 K N 3.122 123.497 120.400 -0.042 0.000 2.489 213 K HA 0.054 4.371 4.320 -0.006 0.000 0.278 213 K C 0.083 176.643 176.600 -0.068 0.000 1.000 213 K CA 0.232 56.490 56.287 -0.048 0.000 1.012 213 K CB 0.007 32.491 32.500 -0.026 0.000 0.903 213 K HN 0.342 nan 8.250 nan 0.000 0.485 214 N N 0.030 118.677 118.700 -0.088 0.000 2.741 214 N HA -0.162 4.574 4.740 -0.006 0.000 0.250 214 N C -0.128 175.318 175.510 -0.108 0.000 1.115 214 N CA 1.660 54.654 53.050 -0.094 0.000 0.724 214 N CB -1.682 36.766 38.487 -0.065 0.000 1.090 214 N HN 0.870 nan 8.380 nan 0.000 0.558 215 T N -4.170 110.302 114.554 -0.138 0.000 2.905 215 T HA 0.410 4.757 4.350 -0.006 0.000 0.283 215 T C 0.721 175.301 174.700 -0.200 0.000 1.031 215 T CA -0.678 61.335 62.100 -0.145 0.000 1.002 215 T CB 1.736 70.513 68.868 -0.152 0.000 1.200 215 T HN -0.196 nan 8.240 nan 0.000 0.560 216 D N -0.003 120.288 120.400 -0.182 0.000 2.378 216 D HA 0.039 4.676 4.640 -0.006 0.000 0.222 216 D C 1.466 177.588 176.300 -0.296 0.000 0.980 216 D CA 0.587 54.452 54.000 -0.225 0.000 0.907 216 D CB 0.005 40.725 40.800 -0.133 0.000 0.899 216 D HN 0.420 nan 8.370 nan 0.000 0.527 217 L N 0.246 121.324 121.223 -0.242 0.000 2.607 217 L HA 0.087 4.424 4.340 -0.006 0.000 0.228 217 L C 0.608 177.405 176.870 -0.121 0.000 1.123 217 L CA -0.150 54.619 54.840 -0.118 0.000 0.890 217 L CB 0.276 42.224 42.059 -0.184 0.000 1.103 217 L HN -0.236 nan 8.230 nan 0.000 0.468 218 D N 0.083 120.286 120.400 -0.329 0.000 2.352 218 D HA 0.064 4.701 4.640 -0.006 0.000 0.245 218 D C 0.046 176.059 176.300 -0.478 0.000 1.224 218 D CA -0.014 53.832 54.000 -0.257 0.000 0.879 218 D CB 0.547 41.226 40.800 -0.201 0.000 1.057 218 D HN 0.004 nan 8.370 nan 0.000 0.491 219 F N 2.341 122.231 119.950 -0.101 0.000 2.698 219 F HA 0.291 4.815 4.527 -0.006 0.000 0.304 219 F C 2.024 177.771 175.800 -0.087 0.000 1.108 219 F CA -0.501 57.431 58.000 -0.114 0.000 1.263 219 F CB 0.370 39.271 39.000 -0.165 0.000 1.013 219 F HN 0.223 nan 8.300 nan 0.000 0.532 220 R N 0.128 120.648 120.500 0.034 0.000 2.117 220 R HA -0.114 4.223 4.340 -0.006 0.000 0.243 220 R C 0.600 176.903 176.300 0.005 0.000 1.143 220 R CA 1.125 57.236 56.100 0.017 0.000 0.968 220 R CB -0.084 30.216 30.300 -0.001 0.000 0.863 220 R HN 0.333 nan 8.270 nan 0.000 0.444 221 Q N 0.741 120.534 119.800 -0.012 0.000 2.293 221 Q HA 0.108 4.444 4.340 -0.006 0.000 0.261 221 Q C -0.910 175.097 176.000 0.012 0.000 0.960 221 Q CA -0.356 55.441 55.803 -0.010 0.000 0.882 221 Q CB 1.997 30.718 28.738 -0.029 0.000 1.275 221 Q HN 0.129 nan 8.270 nan 0.000 0.445 222 E N 3.567 123.790 120.200 0.038 0.000 2.529 222 E HA -0.089 4.257 4.350 -0.006 0.000 0.259 222 E C -0.838 175.805 176.600 0.072 0.000 0.966 222 E CA 0.713 57.161 56.400 0.080 0.000 0.937 222 E CB 0.475 30.218 29.700 0.072 0.000 0.923 222 E HN 0.429 nan 8.360 nan 0.000 0.468 223 K N 3.246 123.735 120.400 0.149 0.000 2.536 223 K HA 0.276 4.593 4.320 -0.006 0.000 0.269 223 K C -0.788 175.912 176.600 0.165 0.000 0.965 223 K CA -1.080 55.251 56.287 0.073 0.000 0.860 223 K CB 1.164 33.605 32.500 -0.098 0.000 1.423 223 K HN 0.261 nan 8.250 nan 0.000 0.438 224 Q N 1.496 121.327 119.800 0.052 0.000 2.392 224 Q HA 0.104 4.441 4.340 -0.006 0.000 0.262 224 Q C 1.104 177.143 176.000 0.066 0.000 1.003 224 Q CA 0.119 55.955 55.803 0.056 0.000 0.888 224 Q CB 0.917 29.695 28.738 0.066 0.000 1.260 224 Q HN 0.679 nan 8.270 nan 0.000 0.435 225 L N 1.189 122.359 121.223 -0.087 0.000 2.275 225 L HA -0.205 4.131 4.340 -0.006 0.000 0.215 225 L C 2.270 178.822 176.870 -0.531 0.000 1.119 225 L CA 1.187 55.791 54.840 -0.394 0.000 0.790 225 L CB -0.334 41.352 42.059 -0.620 0.000 0.919 225 L HN 0.686 nan 8.230 nan 0.000 0.443 226 S N -0.442 115.168 115.700 -0.149 0.000 2.402 226 S HA -0.237 4.229 4.470 -0.006 0.000 0.233 226 S C 1.542 176.146 174.600 0.007 0.000 1.030 226 S CA 1.750 59.982 58.200 0.053 0.000 1.003 226 S CB -0.801 62.541 63.200 0.236 0.000 0.813 226 S HN 0.513 nan 8.310 nan 0.000 0.477 227 N N 2.610 121.289 118.700 -0.033 0.000 2.104 227 N HA 0.031 4.768 4.740 -0.006 0.000 0.190 227 N C 1.969 177.442 175.510 -0.061 0.000 1.024 227 N CA 1.390 54.410 53.050 -0.050 0.000 0.853 227 N CB -0.517 37.902 38.487 -0.114 0.000 1.008 227 N HN 0.597 nan 8.380 nan 0.000 0.424 228 A N 0.367 123.131 122.820 -0.093 0.000 1.897 228 A HA -0.001 4.315 4.320 -0.006 0.000 0.215 228 A C 1.851 179.431 177.584 -0.006 0.000 1.181 228 A CA 0.854 52.847 52.037 -0.073 0.000 0.620 228 A CB -0.872 18.087 19.000 -0.069 0.000 0.821 228 A HN 0.294 nan 8.150 nan 0.000 0.443 229 F N 0.264 120.198 119.950 -0.027 0.000 2.269 229 F HA -0.153 4.370 4.527 -0.006 0.000 0.301 229 F C 1.898 177.730 175.800 0.053 0.000 1.082 229 F CA 0.658 58.627 58.000 -0.052 0.000 1.360 229 F CB -0.106 38.823 39.000 -0.119 0.000 1.041 229 F HN 0.219 nan 8.300 nan 0.000 0.512 230 N N -0.118 118.712 118.700 0.217 0.000 2.412 230 N HA -0.038 4.699 4.740 -0.006 0.000 0.184 230 N C 0.642 176.216 175.510 0.106 0.000 1.101 230 N CA 0.188 53.332 53.050 0.157 0.000 0.881 230 N CB -0.053 38.504 38.487 0.116 0.000 0.969 230 N HN -0.050 nan 8.380 nan 0.000 0.459 231 S N 1.498 117.251 115.700 0.089 0.000 2.568 231 S HA 0.025 4.491 4.470 -0.006 0.000 0.282 231 S C 0.951 175.596 174.600 0.075 0.000 1.338 231 S CA -0.407 57.827 58.200 0.057 0.000 1.045 231 S CB 0.337 63.554 63.200 0.028 0.000 0.873 231 S HN 0.434 nan 8.310 nan 0.000 0.516 232 N N 3.650 122.382 118.700 0.053 0.000 2.234 232 N HA 0.139 4.876 4.740 -0.006 0.000 0.227 232 N C -0.198 175.344 175.510 0.052 0.000 1.151 232 N CA -0.153 52.932 53.050 0.058 0.000 0.865 232 N CB -0.362 38.156 38.487 0.051 0.000 1.066 232 N HN 0.513 nan 8.380 nan 0.000 0.515 233 M N 0.759 120.385 119.600 0.044 0.000 2.250 233 M HA -0.020 4.456 4.480 -0.006 0.000 0.337 233 M C 1.696 178.038 176.300 0.070 0.000 1.161 233 M CA 0.187 55.511 55.300 0.039 0.000 1.088 233 M CB 0.876 33.485 32.600 0.015 0.000 1.639 233 M HN 0.209 nan 8.290 nan 0.000 0.447 234 E N 2.223 122.465 120.200 0.071 0.000 2.086 234 E HA -0.279 4.068 4.350 -0.006 0.000 0.200 234 E C 1.384 178.058 176.600 0.122 0.000 1.012 234 E CA 1.878 58.329 56.400 0.086 0.000 0.812 234 E CB 0.142 29.888 29.700 0.075 0.000 0.743 234 E HN 0.683 nan 8.360 nan 0.000 0.453 235 Q N -0.071 119.819 119.800 0.150 0.000 2.167 235 Q HA -0.088 4.249 4.340 -0.006 0.000 0.202 235 Q C 2.408 178.561 176.000 0.256 0.000 0.970 235 Q CA 0.988 56.925 55.803 0.224 0.000 0.855 235 Q CB -0.111 28.794 28.738 0.277 0.000 0.911 235 Q HN 0.262 nan 8.270 nan 0.000 0.438 236 V N 1.131 121.157 119.914 0.186 0.000 2.379 236 V HA -0.230 3.886 4.120 -0.006 0.000 0.245 236 V C 2.299 178.518 176.094 0.208 0.000 1.044 236 V CA 1.537 63.964 62.300 0.211 0.000 1.036 236 V CB -0.452 31.465 31.823 0.157 0.000 0.664 236 V HN 0.355 nan 8.190 nan 0.000 0.453 237 Q N -0.728 119.168 119.800 0.160 0.000 2.167 237 Q HA -0.199 4.138 4.340 -0.006 0.000 0.202 237 Q C 2.274 178.357 176.000 0.139 0.000 0.970 237 Q CA 1.463 57.349 55.803 0.139 0.000 0.855 237 Q CB -0.264 28.535 28.738 0.103 0.000 0.911 237 Q HN 0.533 nan 8.270 nan 0.000 0.438 238 L N 0.536 121.848 121.223 0.148 0.000 2.012 238 L HA -0.153 4.184 4.340 -0.006 0.000 0.210 238 L C 2.019 178.969 176.870 0.133 0.000 1.073 238 L CA 1.721 56.638 54.840 0.128 0.000 0.748 238 L CB -0.277 41.862 42.059 0.134 0.000 0.891 238 L HN 0.193 nan 8.230 nan 0.000 0.431 239 V N -4.620 115.404 119.914 0.182 0.000 3.621 239 V HA 0.255 4.371 4.120 -0.006 0.000 0.285 239 V C 0.949 177.175 176.094 0.222 0.000 1.346 239 V CA 0.096 62.504 62.300 0.180 0.000 1.104 239 V CB -0.791 31.136 31.823 0.172 0.000 0.913 239 V HN 0.543 nan 8.190 nan 0.000 0.432 240 K N 0.698 121.239 120.400 0.235 0.000 3.125 240 K HA -0.097 4.220 4.320 -0.006 0.000 0.268 240 K C 0.594 177.448 176.600 0.424 0.000 1.078 240 K CA 0.497 56.965 56.287 0.300 0.000 0.775 240 K CB -1.814 30.845 32.500 0.264 0.000 1.253 240 K HN 1.276 nan 8.250 nan 0.000 0.486 241 G N -0.543 108.468 108.800 0.352 0.000 2.384 241 G HA2 0.185 4.142 3.960 -0.006 0.000 0.150 241 G HA3 0.185 4.142 3.960 -0.006 0.000 0.150 241 G C -1.376 173.713 174.900 0.314 0.000 1.269 241 G CA -0.562 44.727 45.100 0.316 0.000 1.094 241 G HN 0.089 nan 8.290 nan 0.000 0.467 242 I N 0.820 121.561 120.570 0.284 0.000 2.569 242 I HA 0.655 4.821 4.170 -0.006 0.000 0.296 242 I C -1.131 175.229 176.117 0.404 0.000 1.028 242 I CA -0.466 61.078 61.300 0.408 0.000 1.082 242 I CB 2.279 40.464 38.000 0.307 0.000 1.264 242 I HN 0.443 nan 8.210 nan 0.000 0.429 243 D N 3.440 124.102 120.400 0.438 0.000 3.602 243 D HA 0.258 4.894 4.640 -0.006 0.000 0.275 243 D C -1.107 175.070 176.300 -0.204 0.000 1.348 243 D CA -0.307 53.800 54.000 0.178 0.000 0.768 243 D CB 0.179 41.037 40.800 0.096 0.000 1.373 243 D HN 0.551 nan 8.370 nan 0.000 0.683 244 H N -0.883 118.320 119.070 0.223 0.000 2.980 244 H HA 0.600 5.153 4.556 -0.006 0.000 0.367 244 H C -2.496 172.902 175.328 0.116 0.000 1.206 244 H CA -1.641 54.463 56.048 0.093 0.000 1.126 244 H CB 2.054 31.861 29.762 0.075 0.000 1.838 244 H HN -0.081 nan 8.280 nan 0.000 0.552 245 P HA 0.192 nan 4.420 nan 0.000 0.290 245 P C -1.070 176.212 177.300 -0.029 0.000 1.276 245 P CA -0.271 62.888 63.100 0.098 0.000 0.808 245 P CB 0.552 32.258 31.700 0.010 0.000 0.966 246 F N 2.063 122.115 119.950 0.170 0.000 2.458 246 F HA 0.377 4.901 4.527 -0.005 0.000 0.336 246 F C 0.411 176.283 175.800 0.120 0.000 1.114 246 F CA -0.666 57.441 58.000 0.179 0.000 0.987 246 F CB 1.040 40.134 39.000 0.157 0.000 1.130 246 F HN -0.022 nan 8.300 nan 0.000 0.458 247 L N 5.083 126.435 121.223 0.214 0.000 2.265 247 L HA 0.349 4.686 4.340 -0.006 0.000 0.288 247 L C -0.256 176.700 176.870 0.144 0.000 1.058 247 L CA -0.577 54.347 54.840 0.140 0.000 0.809 247 L CB 0.611 42.722 42.059 0.086 0.000 1.179 247 L HN 0.465 nan 8.230 nan 0.000 0.429 248 L N 3.424 124.715 121.223 0.113 0.000 2.453 248 L HA 0.029 4.366 4.340 -0.006 0.000 0.272 248 L C 1.035 177.943 176.870 0.063 0.000 1.182 248 L CA -0.231 54.659 54.840 0.084 0.000 0.858 248 L CB 0.583 42.676 42.059 0.056 0.000 1.120 248 L HN 0.613 nan 8.230 nan 0.000 0.474 249 D N 1.088 121.520 120.400 0.054 0.000 2.149 249 D HA -0.058 4.579 4.640 -0.006 0.000 0.201 249 D C 0.464 176.781 176.300 0.028 0.000 0.972 249 D CA 1.362 55.386 54.000 0.041 0.000 0.835 249 D CB 0.257 41.078 40.800 0.036 0.000 0.966 249 D HN 0.518 nan 8.370 nan 0.000 0.476 250 Q N 0.132 119.945 119.800 0.022 0.000 2.310 250 Q HA 0.433 4.770 4.340 -0.006 0.000 0.270 250 Q C -0.756 175.254 176.000 0.016 0.000 1.025 250 Q CA -0.353 55.460 55.803 0.016 0.000 0.772 250 Q CB 2.587 31.332 28.738 0.011 0.000 1.253 250 Q HN 0.017 nan 8.270 nan 0.000 0.450 251 L N 1.549 122.782 121.223 0.018 0.000 2.399 251 L HA 0.856 5.193 4.340 -0.006 0.000 0.266 251 L C 0.471 177.353 176.870 0.019 0.000 1.114 251 L CA -0.428 54.423 54.840 0.018 0.000 0.804 251 L CB 1.102 43.171 42.059 0.018 0.000 1.146 251 L HN 0.843 nan 8.230 nan 0.000 0.451 252 G N 1.227 110.041 108.800 0.023 0.000 2.521 252 G HA2 -0.022 3.934 3.960 -0.006 0.000 0.589 252 G HA3 -0.022 3.934 3.960 -0.006 0.000 0.589 252 G C -0.540 174.391 174.900 0.052 0.000 1.501 252 G CA -0.764 44.353 45.100 0.030 0.000 0.887 252 G HN 0.479 nan 8.290 nan 0.000 0.654 253 L N 1.007 122.261 121.223 0.051 0.000 2.376 253 L HA 0.147 4.484 4.340 -0.006 0.000 0.219 253 L C 2.411 179.357 176.870 0.127 0.000 1.133 253 L CA 2.478 57.366 54.840 0.080 0.000 0.816 253 L CB -0.187 41.891 42.059 0.032 0.000 0.933 253 L HN 0.738 nan 8.230 nan 0.000 0.449 254 D N -1.020 119.437 120.400 0.094 0.000 2.317 254 D HA -0.151 4.485 4.640 -0.006 0.000 0.211 254 D C 0.867 177.290 176.300 0.204 0.000 0.966 254 D CA 0.237 54.295 54.000 0.097 0.000 0.876 254 D CB -0.011 40.814 40.800 0.043 0.000 0.927 254 D HN 0.289 nan 8.370 nan 0.000 0.519 255 K N 1.375 121.888 120.400 0.189 0.000 2.172 255 K HA 0.075 4.391 4.320 -0.006 0.000 0.276 255 K C -0.395 176.210 176.600 0.009 0.000 1.013 255 K CA -0.458 55.899 56.287 0.117 0.000 0.913 255 K CB 1.434 33.953 32.500 0.031 0.000 1.055 255 K HN -0.113 nan 8.250 nan 0.000 0.461 256 E N 4.036 124.148 120.200 -0.147 0.000 2.029 256 E HA -0.044 4.303 4.350 -0.006 0.000 0.276 256 E C 0.407 176.756 176.600 -0.418 0.000 1.163 256 E CA -0.168 55.854 56.400 -0.629 0.000 0.909 256 E CB 0.664 30.102 29.700 -0.437 0.000 1.046 256 E HN 0.502 nan 8.360 nan 0.000 0.406 257 Q N 2.242 121.771 119.800 -0.451 0.000 2.137 257 Q HA 0.071 4.408 4.340 -0.006 0.000 0.198 257 Q C 0.209 176.059 176.000 -0.250 0.000 0.960 257 Q CA 0.849 56.497 55.803 -0.259 0.000 0.847 257 Q CB 0.445 29.074 28.738 -0.180 0.000 0.915 257 Q HN 0.502 nan 8.270 nan 0.000 0.448 258 A N 0.429 123.029 122.820 -0.368 0.000 2.556 258 A HA 0.723 5.039 4.320 -0.006 0.000 0.294 258 A C -1.155 176.178 177.584 -0.418 0.000 1.091 258 A CA -0.691 51.135 52.037 -0.352 0.000 0.704 258 A CB 2.019 20.786 19.000 -0.387 0.000 1.300 258 A HN 0.092 nan 8.150 nan 0.000 0.406 259 R N 1.174 121.475 120.500 -0.330 0.000 2.533 259 R HA 0.585 4.922 4.340 -0.006 0.000 0.288 259 R C -2.439 173.710 176.300 -0.251 0.000 1.039 259 R CA -0.591 55.332 56.100 -0.295 0.000 0.909 259 R CB 1.448 31.622 30.300 -0.210 0.000 1.195 259 R HN 0.735 nan 8.270 nan 0.000 0.438 260 L N 3.356 124.415 121.223 -0.274 0.000 2.305 260 L HA 0.567 4.903 4.340 -0.006 0.000 0.284 260 L C -1.306 175.444 176.870 -0.200 0.000 1.013 260 L CA 0.161 54.902 54.840 -0.166 0.000 0.819 260 L CB 2.212 44.217 42.059 -0.090 0.000 1.227 260 L HN 0.646 nan 8.230 nan 0.000 0.417 261 T N 5.546 119.943 114.554 -0.263 0.000 2.876 261 T HA 0.686 5.033 4.350 -0.006 0.000 0.289 261 T C -1.541 172.747 174.700 -0.686 0.000 1.014 261 T CA -0.379 61.458 62.100 -0.439 0.000 0.986 261 T CB 1.680 70.257 68.868 -0.484 0.000 1.021 261 T HN 0.483 nan 8.240 nan 0.000 0.458 262 L N 3.496 124.381 121.223 -0.564 0.000 2.482 262 L HA 0.463 4.800 4.340 -0.006 0.000 0.269 262 L C -0.045 176.727 176.870 -0.164 0.000 0.967 262 L CA 0.134 54.712 54.840 -0.437 0.000 0.851 262 L CB 0.648 42.373 42.059 -0.557 0.000 1.242 262 L HN 0.711 nan 8.230 nan 0.000 0.404 263 D N 2.073 122.548 120.400 0.126 0.000 3.927 263 D HA -0.291 4.346 4.640 -0.006 0.000 0.142 263 D C -0.010 176.298 176.300 0.013 0.000 0.830 263 D CA 1.946 56.023 54.000 0.128 0.000 1.091 263 D CB -0.136 40.729 40.800 0.107 0.000 0.495 263 D HN 0.730 nan 8.370 nan 0.000 0.489 264 D N 0.870 121.280 120.400 0.016 0.000 2.339 264 D HA 0.083 4.720 4.640 -0.006 0.000 0.217 264 D C 0.039 176.314 176.300 -0.042 0.000 1.050 264 D CA 0.600 54.600 54.000 0.000 0.000 0.856 264 D CB 0.289 41.112 40.800 0.038 0.000 0.922 264 D HN 0.107 nan 8.370 nan 0.000 0.518 265 T N 0.157 114.659 114.554 -0.086 0.000 2.823 265 T HA 0.470 4.817 4.350 -0.006 0.000 0.279 265 T C -0.053 174.558 174.700 -0.149 0.000 0.998 265 T CA -0.419 61.616 62.100 -0.108 0.000 0.994 265 T CB 2.272 71.065 68.868 -0.125 0.000 0.960 265 T HN -0.268 nan 8.240 nan 0.000 0.448 266 S N 2.181 117.818 115.700 -0.106 0.000 2.570 266 S HA 0.681 5.148 4.470 -0.006 0.000 0.286 266 S C -1.066 173.479 174.600 -0.092 0.000 1.099 266 S CA -0.781 57.349 58.200 -0.117 0.000 0.913 266 S CB 1.053 64.217 63.200 -0.061 0.000 1.085 266 S HN 0.484 nan 8.310 nan 0.000 0.480 267 I N 2.271 122.750 120.570 -0.153 0.000 2.436 267 I HA 0.447 4.613 4.170 -0.006 0.000 0.289 267 I C -0.102 175.923 176.117 -0.152 0.000 1.010 267 I CA -0.428 60.790 61.300 -0.136 0.000 1.098 267 I CB 1.515 39.297 38.000 -0.364 0.000 1.266 267 I HN 0.456 nan 8.210 nan 0.000 0.434 268 S N 4.844 120.545 115.700 0.001 0.000 2.509 268 S HA 0.716 5.183 4.470 -0.006 0.000 0.297 268 S C -0.217 174.264 174.600 -0.198 0.000 1.118 268 S CA -0.596 57.527 58.200 -0.128 0.000 1.074 268 S CB 2.433 65.661 63.200 0.048 0.000 1.038 268 S HN 0.313 nan 8.310 nan 0.000 0.498 269 V N 3.679 123.274 119.914 -0.532 0.000 2.448 269 V HA 0.580 4.697 4.120 -0.006 0.000 0.295 269 V C -1.231 174.430 176.094 -0.721 0.000 1.025 269 V CA -0.544 61.432 62.300 -0.540 0.000 0.859 269 V CB 0.719 32.206 31.823 -0.559 0.000 0.988 269 V HN 0.760 nan 8.190 nan 0.000 0.431 270 F N 2.106 121.897 119.950 -0.266 0.000 2.546 270 F HA 0.842 5.366 4.527 -0.006 0.000 0.320 270 F C 0.304 175.990 175.800 -0.191 0.000 1.076 270 F CA -0.521 57.374 58.000 -0.175 0.000 0.928 270 F CB 2.445 41.373 39.000 -0.120 0.000 1.189 270 F HN 0.484 nan 8.300 nan 0.000 0.465 271 T N -0.283 114.302 114.554 0.052 0.000 2.786 271 T HA 0.257 4.604 4.350 -0.006 0.000 0.316 271 T C -0.874 173.843 174.700 0.029 0.000 1.503 271 T CA -0.638 61.469 62.100 0.012 0.000 1.019 271 T CB 1.277 70.127 68.868 -0.029 0.000 1.415 271 T HN 0.699 nan 8.240 nan 0.000 0.496 272 D N 0.952 121.366 120.400 0.024 0.000 2.369 272 D HA 0.158 4.795 4.640 -0.006 0.000 0.211 272 D C 0.404 176.708 176.300 0.007 0.000 1.077 272 D CA 0.005 54.015 54.000 0.016 0.000 0.842 272 D CB 0.301 41.108 40.800 0.012 0.000 0.947 272 D HN 0.266 nan 8.370 nan 0.000 0.509 273 Q N 0.796 120.601 119.800 0.010 0.000 2.317 273 Q HA 0.261 4.597 4.340 -0.006 0.000 0.229 273 Q C -1.619 174.395 176.000 0.022 0.000 0.984 273 Q CA -1.666 54.145 55.803 0.012 0.000 0.911 273 Q CB 1.110 29.856 28.738 0.012 0.000 1.217 273 Q HN 0.061 nan 8.270 nan 0.000 0.501 274 P HA 0.006 nan 4.420 nan 0.000 0.239 274 P C -0.034 177.300 177.300 0.056 0.000 1.188 274 P CA 0.571 63.693 63.100 0.037 0.000 0.794 274 P CB 0.662 32.382 31.700 0.033 0.000 0.937 275 S N -0.797 114.942 115.700 0.065 0.000 2.651 275 S HA 0.677 5.144 4.470 -0.006 0.000 0.279 275 S C -1.182 173.490 174.600 0.121 0.000 1.148 275 S CA -0.843 57.418 58.200 0.102 0.000 0.837 275 S CB 1.336 64.594 63.200 0.096 0.000 1.138 275 S HN -0.128 nan 8.310 nan 0.000 0.478 276 I N 1.720 122.402 120.570 0.187 0.000 2.468 276 I HA 0.380 4.547 4.170 -0.006 0.000 0.285 276 I C -1.123 175.160 176.117 0.277 0.000 1.039 276 I CA -1.007 60.422 61.300 0.216 0.000 1.074 276 I CB 2.147 40.287 38.000 0.234 0.000 1.228 276 I HN 0.457 nan 8.210 nan 0.000 0.436 277 V N 7.269 127.306 119.914 0.205 0.000 2.406 277 V HA 0.367 4.483 4.120 -0.006 0.000 0.272 277 V C 0.216 176.414 176.094 0.173 0.000 1.043 277 V CA -0.170 62.252 62.300 0.203 0.000 0.915 277 V CB 1.312 33.200 31.823 0.107 0.000 0.988 277 V HN 0.468 nan 8.190 nan 0.000 0.466 278 I N 6.045 126.761 120.570 0.242 0.000 2.362 278 I HA 0.419 4.586 4.170 -0.006 0.000 0.289 278 I C -0.854 175.370 176.117 0.180 0.000 0.994 278 I CA -0.323 61.019 61.300 0.069 0.000 1.158 278 I CB 1.326 39.302 38.000 -0.040 0.000 1.315 278 I HN 0.535 nan 8.210 nan 0.000 0.451 279 F N 5.742 125.628 119.950 -0.107 0.000 2.507 279 F HA 0.367 4.891 4.527 -0.005 0.000 0.328 279 F C 0.625 176.380 175.800 -0.075 0.000 1.136 279 F CA -0.948 57.010 58.000 -0.070 0.000 0.930 279 F CB 1.710 40.657 39.000 -0.089 0.000 1.166 279 F HN 0.417 nan 8.300 nan 0.000 0.436 280 T N 3.231 117.455 114.554 -0.551 0.000 3.260 280 T HA 0.498 4.845 4.350 -0.006 0.000 0.254 280 T C 0.671 174.906 174.700 -0.774 0.000 0.951 280 T CA -0.004 61.800 62.100 -0.494 0.000 0.918 280 T CB -0.576 68.221 68.868 -0.119 0.000 1.098 280 T HN 1.642 nan 8.240 nan 0.000 0.563 281 A N 1.736 123.664 122.820 -1.486 0.000 2.466 281 A HA -0.175 4.142 4.320 -0.006 0.000 0.295 281 A C 0.730 177.666 177.584 -1.080 0.000 1.465 281 A CA 0.292 51.590 52.037 -1.231 0.000 0.744 281 A CB -2.298 16.502 19.000 -0.333 0.000 1.098 281 A HN 0.696 nan 8.150 nan 0.000 0.402 282 N N 0.205 118.259 118.700 -1.076 0.000 2.878 282 N HA 0.235 4.971 4.740 -0.006 0.000 0.282 282 N C 0.285 175.709 175.510 -0.144 0.000 1.284 282 N CA 0.255 53.007 53.050 -0.497 0.000 1.053 282 N CB -0.511 37.941 38.487 -0.057 0.000 1.382 282 N HN 0.694 nan 8.380 nan 0.000 0.529 283 F N 0.068 120.122 119.950 0.173 0.000 2.811 283 F HA 0.134 4.658 4.527 -0.006 0.000 0.301 283 F C 2.050 177.937 175.800 0.145 0.000 1.151 283 F CA -0.102 58.007 58.000 0.183 0.000 1.412 283 F CB -0.101 38.970 39.000 0.118 0.000 1.113 283 F HN 0.225 nan 8.300 nan 0.000 0.579 284 G N 1.903 110.912 108.800 0.348 0.000 2.583 284 G HA2 -0.437 3.520 3.960 -0.006 0.000 0.292 284 G HA3 -0.437 3.520 3.960 -0.006 0.000 0.292 284 G C 0.615 175.536 174.900 0.036 0.000 1.203 284 G CA 0.577 45.634 45.100 -0.071 0.000 0.987 284 G HN 0.423 nan 8.290 nan 0.000 0.554 285 D N 0.709 121.112 120.400 0.006 0.000 2.328 285 D HA 0.223 4.859 4.640 -0.006 0.000 0.221 285 D C 2.222 178.543 176.300 0.035 0.000 1.072 285 D CA 0.640 54.650 54.000 0.016 0.000 0.850 285 D CB 0.174 40.966 40.800 -0.013 0.000 0.922 285 D HN 0.490 nan 8.370 nan 0.000 0.516 286 L N 2.046 123.311 121.223 0.069 0.000 2.034 286 L HA -0.059 4.278 4.340 -0.006 0.000 0.217 286 L C 1.684 178.554 176.870 -0.001 0.000 1.077 286 L CA 2.321 57.182 54.840 0.035 0.000 0.769 286 L CB -1.145 40.942 42.059 0.046 0.000 0.890 286 L HN 0.404 nan 8.230 nan 0.000 0.435 287 G N -0.103 108.710 108.800 0.021 0.000 2.338 287 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.296 287 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.296 287 G C 0.424 175.314 174.900 -0.016 0.000 1.040 287 G CA 0.508 45.616 45.100 0.014 0.000 1.004 287 G HN 0.580 nan 8.290 nan 0.000 0.509 288 T N 0.580 115.109 114.554 -0.041 0.000 2.908 288 T HA 0.286 4.633 4.350 -0.006 0.000 0.301 288 T C 1.214 175.889 174.700 -0.042 0.000 1.019 288 T CA 0.095 62.139 62.100 -0.092 0.000 1.152 288 T CB 0.726 69.531 68.868 -0.105 0.000 0.966 288 T HN 0.365 nan 8.240 nan 0.000 0.540 289 L N 4.094 125.234 121.223 -0.140 0.000 2.361 289 L HA 0.281 4.617 4.340 -0.006 0.000 0.278 289 L C -0.610 176.139 176.870 -0.201 0.000 1.113 289 L CA -0.303 54.476 54.840 -0.102 0.000 0.849 289 L CB 0.109 42.092 42.059 -0.126 0.000 1.155 289 L HN 0.660 nan 8.230 nan 0.000 0.452 290 Y N 3.060 123.325 120.300 -0.060 0.000 2.388 290 Y HA 0.288 4.834 4.550 -0.006 0.000 0.328 290 Y C 0.187 175.959 175.900 -0.214 0.000 0.963 290 Y CA -0.736 57.232 58.100 -0.220 0.000 1.240 290 Y CB 0.554 38.812 38.460 -0.336 0.000 1.118 290 Y HN 0.520 nan 8.280 nan 0.000 0.484 291 H N 2.749 121.879 119.070 0.100 0.000 2.791 291 H HA -0.196 4.357 4.556 -0.006 0.000 0.302 291 H C 0.296 175.658 175.328 0.057 0.000 1.198 291 H CA 0.936 57.024 56.048 0.067 0.000 1.145 291 H CB -1.294 28.507 29.762 0.064 0.000 1.385 291 H HN 0.876 nan 8.280 nan 0.000 0.409 292 E N -2.557 117.698 120.200 0.092 0.000 3.801 292 E HA -0.176 4.171 4.350 -0.006 0.000 0.319 292 E C 0.034 176.672 176.600 0.064 0.000 0.784 292 E CA 1.016 57.449 56.400 0.056 0.000 1.183 292 E CB -0.578 29.157 29.700 0.058 0.000 1.601 292 E HN 0.495 nan 8.360 nan 0.000 0.441 293 K N 1.128 121.584 120.400 0.094 0.000 2.185 293 K HA 0.366 4.683 4.320 -0.006 0.000 0.269 293 K C 0.312 176.965 176.600 0.088 0.000 0.987 293 K CA -0.538 55.803 56.287 0.090 0.000 0.865 293 K CB 1.608 34.174 32.500 0.110 0.000 1.090 293 K HN -0.031 nan 8.250 nan 0.000 0.450 294 K N 2.597 123.034 120.400 0.062 0.000 2.316 294 K HA 0.010 4.327 4.320 -0.006 0.000 0.289 294 K C -0.029 176.615 176.600 0.073 0.000 1.070 294 K CA -0.107 56.213 56.287 0.055 0.000 0.928 294 K CB 0.634 33.153 32.500 0.031 0.000 1.039 294 K HN 0.464 nan 8.250 nan 0.000 0.480 295 Q N 3.347 123.214 119.800 0.111 0.000 2.337 295 Q HA 0.082 4.418 4.340 -0.006 0.000 0.270 295 Q C -0.317 175.718 176.000 0.059 0.000 1.002 295 Q CA -0.581 55.273 55.803 0.085 0.000 0.888 295 Q CB 0.794 29.616 28.738 0.141 0.000 1.222 295 Q HN 0.492 nan 8.270 nan 0.000 0.400 296 V N 1.378 121.309 119.914 0.027 0.000 2.863 296 V HA 0.274 4.391 4.120 -0.006 0.000 0.307 296 V C -0.089 176.010 176.094 0.008 0.000 1.061 296 V CA -0.872 61.442 62.300 0.023 0.000 1.024 296 V CB 1.122 32.947 31.823 0.003 0.000 1.049 296 V HN 0.917 nan 8.190 nan 0.000 0.471 297 H N 2.146 121.132 119.070 -0.139 0.000 3.034 297 H HA 0.156 4.708 4.556 -0.006 0.000 0.324 297 H C 0.696 175.756 175.328 -0.447 0.000 1.015 297 H CA 1.598 57.451 56.048 -0.326 0.000 1.429 297 H CB -0.619 28.891 29.762 -0.421 0.000 1.429 297 H HN 1.030 nan 8.280 nan 0.000 0.585 298 H N 0.429 119.091 119.070 -0.680 0.000 3.109 298 H HA -0.157 4.396 4.556 -0.006 0.000 0.245 298 H C 1.334 176.438 175.328 -0.373 0.000 1.187 298 H CA 0.289 55.914 56.048 -0.706 0.000 1.136 298 H CB -1.365 27.699 29.762 -1.164 0.000 1.243 298 H HN 0.807 nan 8.280 nan 0.000 0.328 299 G N 0.566 109.270 108.800 -0.160 0.000 3.332 299 G HA2 0.452 4.408 3.960 -0.006 0.000 0.242 299 G HA3 0.452 4.408 3.960 -0.006 0.000 0.242 299 G C 0.640 175.455 174.900 -0.141 0.000 1.276 299 G CA 0.553 45.582 45.100 -0.118 0.000 0.988 299 G HN 0.684 nan 8.290 nan 0.000 0.517 300 G N -0.843 107.886 108.800 -0.118 0.000 2.387 300 G HA2 0.452 4.409 3.960 -0.006 0.000 0.294 300 G HA3 0.452 4.409 3.960 -0.006 0.000 0.294 300 G C -1.905 173.007 174.900 0.021 0.000 1.509 300 G CA -0.721 44.367 45.100 -0.020 0.000 0.806 300 G HN 0.484 nan 8.290 nan 0.000 0.546 301 I N 0.791 121.409 120.570 0.081 0.000 2.692 301 I HA 0.696 4.862 4.170 -0.006 0.000 0.293 301 I C 0.168 176.190 176.117 -0.159 0.000 1.200 301 I CA -0.602 60.632 61.300 -0.111 0.000 1.036 301 I CB 2.384 40.243 38.000 -0.234 0.000 1.258 301 I HN 0.890 nan 8.210 nan 0.000 0.421 302 T N 2.674 117.014 114.554 -0.357 0.000 2.936 302 T HA 0.611 4.958 4.350 -0.006 0.000 0.282 302 T C -0.676 173.734 174.700 -0.483 0.000 1.003 302 T CA -0.361 61.552 62.100 -0.313 0.000 1.005 302 T CB 1.400 70.085 68.868 -0.304 0.000 1.097 302 T HN 0.361 nan 8.240 nan 0.000 0.532 303 F N 0.258 120.327 119.950 0.198 0.000 2.710 303 F HA 0.320 4.843 4.527 -0.006 0.000 0.345 303 F C 0.081 176.012 175.800 0.219 0.000 1.362 303 F CA -0.856 57.275 58.000 0.217 0.000 1.175 303 F CB 0.948 40.145 39.000 0.328 0.000 1.561 303 F HN 0.600 nan 8.300 nan 0.000 0.593 304 E N 1.655 121.990 120.200 0.225 0.000 2.070 304 E HA 0.230 4.576 4.350 -0.006 0.000 0.282 304 E C -0.618 176.071 176.600 0.149 0.000 1.104 304 E CA -0.318 56.180 56.400 0.164 0.000 0.876 304 E CB 0.547 30.291 29.700 0.072 0.000 1.055 304 E HN 0.346 nan 8.360 nan 0.000 0.401 305 C N 4.185 123.573 119.300 0.146 0.000 2.435 305 C HA 0.340 4.796 4.460 -0.006 0.000 0.375 305 C C 0.326 175.333 174.990 0.027 0.000 1.281 305 C CA -0.390 58.681 59.018 0.089 0.000 1.963 305 C CB -0.934 26.842 27.740 0.060 0.000 2.490 305 C HN 0.847 nan 8.230 nan 0.000 0.557 306 Q N 1.212 121.025 119.800 0.021 0.000 2.894 306 Q HA 0.521 4.858 4.340 -0.006 0.000 0.328 306 Q C -1.793 174.214 176.000 0.012 0.000 0.807 306 Q CA -0.897 54.899 55.803 -0.012 0.000 0.831 306 Q CB 0.635 29.347 28.738 -0.044 0.000 1.389 306 Q HN 0.267 nan 8.270 nan 0.000 0.489 307 V N 1.823 121.742 119.914 0.008 0.000 2.614 307 V HA 0.235 4.351 4.120 -0.006 0.000 0.291 307 V C 0.336 176.437 176.094 0.013 0.000 1.049 307 V CA 0.122 62.434 62.300 0.020 0.000 1.038 307 V CB 1.374 33.215 31.823 0.030 0.000 0.980 307 V HN 0.723 nan 8.190 nan 0.000 0.481 308 S N 6.977 122.688 115.700 0.018 0.000 2.558 308 S HA 0.136 4.603 4.470 -0.006 0.000 0.288 308 S C -2.071 172.525 174.600 -0.006 0.000 1.318 308 S CA -0.800 57.406 58.200 0.010 0.000 1.056 308 S CB 0.483 63.687 63.200 0.005 0.000 0.853 308 S HN 0.622 nan 8.310 nan 0.000 0.505 309 P HA 0.291 nan 4.420 nan 0.000 0.270 309 P C 0.842 178.120 177.300 -0.037 0.000 1.223 309 P CA 0.622 63.705 63.100 -0.028 0.000 0.785 309 P CB 0.176 31.848 31.700 -0.046 0.000 0.923 310 G N 0.651 109.430 108.800 -0.034 0.000 2.175 310 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.244 310 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.244 310 G C 1.067 175.954 174.900 -0.023 0.000 0.982 310 G CA 0.488 45.567 45.100 -0.036 0.000 0.641 310 G HN 0.631 nan 8.290 nan 0.000 0.527 311 S N -0.098 115.595 115.700 -0.012 0.000 2.500 311 S HA 0.005 4.471 4.470 -0.006 0.000 0.239 311 S C 1.694 176.294 174.600 -0.001 0.000 0.989 311 S CA 1.747 59.944 58.200 -0.004 0.000 0.951 311 S CB -0.032 63.172 63.200 0.006 0.000 0.759 311 S HN 0.490 nan 8.310 nan 0.000 0.523 312 E N 1.410 121.608 120.200 -0.003 0.000 2.110 312 E HA -0.078 4.269 4.350 -0.006 0.000 0.193 312 E C 2.125 178.723 176.600 -0.004 0.000 0.988 312 E CA 1.373 57.774 56.400 0.001 0.000 0.804 312 E CB -0.251 29.449 29.700 -0.000 0.000 0.745 312 E HN 0.570 nan 8.360 nan 0.000 0.458 313 Q N -0.772 119.021 119.800 -0.011 0.000 2.373 313 Q HA 0.282 4.619 4.340 -0.006 0.000 0.210 313 Q C 0.061 176.052 176.000 -0.015 0.000 0.913 313 Q CA 0.487 56.282 55.803 -0.014 0.000 0.911 313 Q CB 0.851 29.576 28.738 -0.022 0.000 1.040 313 Q HN 0.200 nan 8.270 nan 0.000 0.521 314 I N 1.385 121.946 120.570 -0.016 0.000 2.668 314 I HA 0.208 4.374 4.170 -0.006 0.000 0.276 314 I C -1.963 174.150 176.117 -0.007 0.000 1.139 314 I CA -1.792 59.499 61.300 -0.015 0.000 1.133 314 I CB 1.717 39.702 38.000 -0.026 0.000 1.327 314 I HN -0.111 nan 8.210 nan 0.000 0.520 315 P HA -0.192 nan 4.420 nan 0.000 0.218 315 P C 1.032 178.336 177.300 0.006 0.000 1.146 315 P CA 1.427 64.530 63.100 0.005 0.000 0.820 315 P CB 0.282 31.986 31.700 0.006 0.000 0.778 316 E N -0.372 119.830 120.200 0.004 0.000 2.209 316 E HA -0.128 4.219 4.350 -0.006 0.000 0.196 316 E C 2.032 178.636 176.600 0.008 0.000 0.993 316 E CA 0.718 57.121 56.400 0.006 0.000 0.819 316 E CB -1.284 28.418 29.700 0.003 0.000 0.745 316 E HN 0.290 nan 8.360 nan 0.000 0.477 317 L N -0.605 120.620 121.223 0.004 0.000 2.191 317 L HA -0.000 4.336 4.340 -0.006 0.000 0.212 317 L C 1.213 178.092 176.870 0.015 0.000 1.103 317 L CA 0.942 55.786 54.840 0.006 0.000 0.769 317 L CB -0.453 41.605 42.059 -0.002 0.000 0.908 317 L HN 0.319 nan 8.230 nan 0.000 0.438 318 G N -1.054 107.756 108.800 0.016 0.000 2.357 318 G HA2 0.019 3.976 3.960 -0.006 0.000 0.289 318 G HA3 0.019 3.976 3.960 -0.006 0.000 0.289 318 G C -2.133 172.783 174.900 0.027 0.000 1.302 318 G CA -0.614 44.500 45.100 0.023 0.000 0.936 318 G HN -0.048 nan 8.290 nan 0.000 0.513 319 D N -0.279 120.143 120.400 0.036 0.000 2.620 319 D HA 0.537 5.174 4.640 -0.006 0.000 0.252 319 D C 1.135 177.471 176.300 0.061 0.000 1.207 319 D CA -0.474 53.551 54.000 0.043 0.000 0.884 319 D CB 1.058 41.882 40.800 0.041 0.000 1.262 319 D HN 0.830 nan 8.370 nan 0.000 0.552 320 I N 1.126 121.733 120.570 0.061 0.000 3.904 320 I HA 0.272 4.439 4.170 -0.006 0.000 0.333 320 I C 0.504 176.677 176.117 0.094 0.000 1.361 320 I CA -0.581 60.769 61.300 0.082 0.000 1.116 320 I CB -0.013 38.021 38.000 0.057 0.000 1.028 320 I HN 0.185 nan 8.210 nan 0.000 0.398 321 S N 1.892 117.638 115.700 0.077 0.000 2.579 321 S HA 0.435 4.902 4.470 -0.006 0.000 0.275 321 S C -0.560 174.095 174.600 0.091 0.000 1.345 321 S CA -0.496 57.746 58.200 0.070 0.000 1.031 321 S CB 1.735 64.965 63.200 0.049 0.000 0.892 321 S HN 0.405 nan 8.310 nan 0.000 0.529 322 L N 2.046 123.313 121.223 0.073 0.000 2.404 322 L HA 0.507 4.844 4.340 -0.006 0.000 0.272 322 L C -0.620 176.267 176.870 0.029 0.000 0.980 322 L CA -0.391 54.492 54.840 0.070 0.000 0.836 322 L CB 1.596 43.692 42.059 0.062 0.000 1.238 322 L HN 0.743 nan 8.230 nan 0.000 0.408 323 K N 3.680 124.099 120.400 0.032 0.000 2.237 323 K HA 0.539 4.856 4.320 -0.006 0.000 0.270 323 K C 0.066 176.668 176.600 0.002 0.000 1.015 323 K CA -0.207 56.090 56.287 0.016 0.000 0.949 323 K CB 1.050 33.563 32.500 0.021 0.000 0.976 323 K HN 0.798 nan 8.250 nan 0.000 0.472 324 A N 1.306 124.124 122.820 -0.003 0.000 2.584 324 A HA 0.257 4.573 4.320 -0.006 0.000 0.239 324 A C 1.338 178.917 177.584 -0.008 0.000 1.043 324 A CA 1.101 53.132 52.037 -0.011 0.000 0.756 324 A CB -0.826 18.171 19.000 -0.005 0.000 0.963 324 A HN 0.966 nan 8.150 nan 0.000 0.511 325 G N 1.454 110.244 108.800 -0.016 0.000 2.234 325 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.260 325 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.260 325 G C 0.159 175.057 174.900 -0.003 0.000 0.987 325 G CA 0.757 45.851 45.100 -0.010 0.000 0.625 325 G HN 1.554 nan 8.290 nan 0.000 0.532 326 E N 0.763 120.964 120.200 0.002 0.000 2.313 326 E HA 0.579 4.926 4.350 -0.006 0.000 0.276 326 E C 0.125 176.738 176.600 0.023 0.000 1.031 326 E CA -0.804 55.606 56.400 0.016 0.000 0.857 326 E CB 1.144 30.860 29.700 0.027 0.000 1.040 326 E HN 0.176 nan 8.360 nan 0.000 0.408 327 K N 4.094 124.512 120.400 0.031 0.000 2.276 327 K HA 0.055 4.371 4.320 -0.006 0.000 0.285 327 K C -1.327 175.327 176.600 0.090 0.000 1.062 327 K CA -0.506 55.809 56.287 0.046 0.000 0.918 327 K CB 0.465 32.988 32.500 0.038 0.000 1.055 327 K HN 0.650 nan 8.250 nan 0.000 0.477 328 Y N 3.632 123.914 120.300 -0.029 0.000 2.301 328 Y HA 0.139 4.685 4.550 -0.006 0.000 0.325 328 Y C -0.509 175.417 175.900 0.043 0.000 1.203 328 Y CA 0.207 58.320 58.100 0.021 0.000 1.255 328 Y CB 0.953 39.433 38.460 0.034 0.000 1.232 328 Y HN 0.549 nan 8.280 nan 0.000 0.501 329 Q N 3.629 123.094 119.800 -0.559 0.000 2.377 329 Q HA 0.787 5.124 4.340 -0.006 0.000 0.279 329 Q C -1.839 173.822 176.000 -0.565 0.000 1.049 329 Q CA -1.255 54.334 55.803 -0.357 0.000 0.825 329 Q CB 2.471 31.175 28.738 -0.058 0.000 1.401 329 Q HN 0.842 nan 8.270 nan 0.000 0.404 330 A N 0.942 123.641 122.820 -0.202 0.000 2.589 330 A HA 0.854 5.171 4.320 -0.006 0.000 0.296 330 A C -1.271 176.447 177.584 0.224 0.000 1.062 330 A CA -0.484 51.535 52.037 -0.030 0.000 0.686 330 A CB 2.228 21.224 19.000 -0.006 0.000 1.282 330 A HN 0.475 nan 8.150 nan 0.000 0.404 331 T N 1.447 116.121 114.554 0.200 0.000 2.971 331 T HA 0.720 5.067 4.350 -0.006 0.000 0.304 331 T C -0.826 173.938 174.700 0.107 0.000 1.038 331 T CA -0.269 61.960 62.100 0.215 0.000 1.007 331 T CB 1.801 70.775 68.868 0.177 0.000 1.055 331 T HN 0.700 nan 8.240 nan 0.000 0.451 332 T N 3.152 117.742 114.554 0.061 0.000 2.916 332 T HA 0.697 5.043 4.350 -0.006 0.000 0.298 332 T C -0.811 173.765 174.700 -0.207 0.000 1.031 332 T CA -0.500 61.558 62.100 -0.070 0.000 0.993 332 T CB 0.893 69.745 68.868 -0.027 0.000 1.045 332 T HN 0.455 nan 8.240 nan 0.000 0.454 333 I N 2.602 123.011 120.570 -0.269 0.000 2.533 333 I HA 0.438 4.605 4.170 -0.006 0.000 0.290 333 I C -1.426 174.512 176.117 -0.299 0.000 1.056 333 I CA -0.979 60.193 61.300 -0.213 0.000 1.057 333 I CB 2.062 40.042 38.000 -0.033 0.000 1.240 333 I HN 0.611 nan 8.210 nan 0.000 0.423 334 Y N 3.893 124.241 120.300 0.080 0.000 2.328 334 Y HA 0.462 5.008 4.550 -0.006 0.000 0.333 334 Y C 0.319 176.514 175.900 0.493 0.000 0.958 334 Y CA -0.640 57.634 58.100 0.290 0.000 1.167 334 Y CB 1.969 40.691 38.460 0.437 0.000 1.151 334 Y HN 0.513 nan 8.280 nan 0.000 0.470 335 S N 3.741 119.772 115.700 0.552 0.000 2.503 335 S HA 0.719 5.186 4.470 -0.006 0.000 0.301 335 S C -1.279 173.505 174.600 0.307 0.000 1.087 335 S CA -0.849 57.627 58.200 0.460 0.000 1.042 335 S CB 1.799 65.192 63.200 0.322 0.000 1.043 335 S HN 0.569 nan 8.310 nan 0.000 0.489 336 L N 3.256 124.578 121.223 0.165 0.000 2.295 336 L HA 0.653 4.989 4.340 -0.006 0.000 0.285 336 L C -0.873 175.745 176.870 -0.419 0.000 1.035 336 L CA 0.157 54.955 54.840 -0.070 0.000 0.806 336 L CB 0.760 42.782 42.059 -0.063 0.000 1.214 336 L HN 0.865 nan 8.230 nan 0.000 0.426 337 H N 2.381 121.461 119.070 0.017 0.000 2.928 337 H HA 0.534 5.087 4.556 -0.006 0.000 0.371 337 H C -0.982 174.324 175.328 -0.036 0.000 1.186 337 H CA -0.739 55.310 56.048 0.002 0.000 1.134 337 H CB 2.320 32.082 29.762 0.001 0.000 1.824 337 H HN 0.551 nan 8.280 nan 0.000 0.554 338 T N 1.838 116.463 114.554 0.118 0.000 2.841 338 T HA 0.195 4.542 4.350 -0.006 0.000 0.283 338 T C -0.036 174.686 174.700 0.036 0.000 1.000 338 T CA -0.913 61.212 62.100 0.042 0.000 0.977 338 T CB 1.012 69.895 68.868 0.025 0.000 0.979 338 T HN 0.532 nan 8.240 nan 0.000 0.446 339 K N 1.556 121.959 120.400 0.004 0.000 3.035 339 K HA -0.167 4.149 4.320 -0.006 0.000 0.262 339 K C 0.728 177.288 176.600 -0.067 0.000 1.024 339 K CA -0.078 56.199 56.287 -0.018 0.000 0.748 339 K CB -1.197 31.310 32.500 0.012 0.000 1.247 339 K HN 0.333 nan 8.250 nan 0.000 0.482 340 L N 0.832 122.012 121.223 -0.072 0.000 2.131 340 L HA -0.115 4.222 4.340 -0.006 0.000 0.210 340 L C 1.162 177.924 176.870 -0.181 0.000 1.092 340 L CA 2.014 56.785 54.840 -0.116 0.000 0.759 340 L CB -0.133 41.864 42.059 -0.103 0.000 0.903 340 L HN 0.483 nan 8.230 nan 0.000 0.435 341 E N -3.255 116.812 120.200 -0.222 0.000 2.449 341 E HA 0.230 4.576 4.350 -0.006 0.000 0.278 341 E C -1.171 175.210 176.600 -0.364 0.000 1.059 341 E CA -0.872 55.328 56.400 -0.333 0.000 0.854 341 E CB 0.505 30.108 29.700 -0.162 0.000 1.465 341 E HN 0.008 nan 8.360 nan 0.000 0.462 342 H N 1.025 120.069 119.070 -0.043 0.000 2.640 342 H HA 0.281 4.834 4.556 -0.006 0.000 0.297 342 H C -0.796 174.374 175.328 -0.264 0.000 1.073 342 H CA -0.187 55.766 56.048 -0.159 0.000 1.305 342 H CB 0.470 30.220 29.762 -0.019 0.000 1.404 342 H HN 0.408 nan 8.280 nan 0.000 0.459 343 H N 4.660 123.370 119.070 -0.601 0.000 2.953 343 H HA 0.164 4.717 4.556 -0.006 0.000 0.290 343 H C -1.137 173.825 175.328 -0.610 0.000 1.113 343 H CA -0.520 55.305 56.048 -0.373 0.000 1.454 343 H CB 0.249 29.941 29.762 -0.116 0.000 1.525 343 H HN 0.671 nan 8.280 nan 0.000 0.505 344 H N 5.586 124.385 119.070 -0.452 0.000 2.854 344 H HA 0.289 4.842 4.556 -0.005 0.000 0.275 344 H C -0.185 174.754 175.328 -0.648 0.000 1.198 344 H CA -0.446 55.388 56.048 -0.357 0.000 1.489 344 H CB 0.443 30.092 29.762 -0.189 0.000 1.519 344 H HN 0.671 nan 8.280 nan 0.000 0.503 345 H N 1.317 120.383 119.070 -0.007 0.000 2.869 345 H HA 0.349 4.901 4.556 -0.005 0.000 0.342 345 H C -0.156 175.261 175.328 0.147 0.000 1.250 345 H CA -0.649 55.392 56.048 -0.011 0.000 1.217 345 H CB 2.549 32.257 29.762 -0.090 0.000 1.917 345 H HN 0.730 nan 8.280 nan 0.000 0.586 346 H N -1.387 117.800 119.070 0.194 0.000 2.894 346 H HA 0.456 5.009 4.556 -0.006 0.000 0.367 346 H C -1.210 174.113 175.328 -0.008 0.000 1.144 346 H CA -0.639 55.497 56.048 0.146 0.000 1.180 346 H CB 1.404 31.209 29.762 0.071 0.000 1.758 346 H HN 0.455 nan 8.280 nan 0.000 0.541 347 H N 0.000 119.196 119.070 0.210 0.000 2.539 347 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.136 56.048 0.146 0.000 1.023 347 H CB 0.000 29.835 29.762 0.122 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496