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 1nsx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGNV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.055 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.224 63.200 0.039 0.000 0.593 3 I N 1.528 122.127 120.570 0.048 0.000 2.509 3 I HA 0.645 4.810 4.170 -0.008 0.000 0.293 3 I C -0.440 175.702 176.117 0.041 0.000 1.020 3 I CA -0.485 60.845 61.300 0.050 0.000 1.088 3 I CB 2.145 40.178 38.000 0.056 0.000 1.267 3 I HN 0.804 nan 8.210 nan 0.000 0.430 4 K N 7.118 127.539 120.400 0.034 0.000 2.482 4 K HA 0.658 4.973 4.320 -0.008 0.000 0.251 4 K C -1.839 174.781 176.600 0.033 0.000 0.936 4 K CA -0.503 55.804 56.287 0.033 0.000 0.791 4 K CB 1.902 34.417 32.500 0.025 0.000 1.213 4 K HN 0.578 nan 8.250 nan 0.000 0.428 5 I N 4.932 125.534 120.570 0.052 0.000 2.378 5 I HA 0.480 4.646 4.170 -0.008 0.000 0.291 5 I C -0.228 175.932 176.117 0.072 0.000 0.992 5 I CA -0.785 60.556 61.300 0.068 0.000 1.154 5 I CB 1.727 39.795 38.000 0.114 0.000 1.315 5 I HN 0.691 nan 8.210 nan 0.000 0.448 6 R N 3.259 123.803 120.500 0.073 0.000 2.817 6 R HA 0.475 4.811 4.340 -0.008 0.000 0.268 6 R C -1.354 175.025 176.300 0.133 0.000 1.027 6 R CA -0.921 55.235 56.100 0.093 0.000 0.928 6 R CB 1.417 31.766 30.300 0.082 0.000 1.228 6 R HN 0.372 nan 8.270 nan 0.000 0.469 7 D N 0.831 121.313 120.400 0.138 0.000 2.383 7 D HA 0.015 4.651 4.640 -0.008 0.000 0.252 7 D C -0.558 175.887 176.300 0.242 0.000 1.166 7 D CA -0.132 53.965 54.000 0.162 0.000 0.879 7 D CB 0.607 41.473 40.800 0.110 0.000 1.164 7 D HN 0.509 nan 8.370 nan 0.000 0.462 8 F N 2.585 122.567 119.950 0.053 0.000 2.678 8 F HA 0.352 4.874 4.527 -0.008 0.000 0.305 8 F C 0.629 176.461 175.800 0.053 0.000 1.090 8 F CA 0.773 58.804 58.000 0.052 0.000 1.272 8 F CB 0.168 39.198 39.000 0.048 0.000 1.060 8 F HN 0.562 nan 8.300 nan 0.000 0.576 9 G N 0.418 109.242 108.800 0.040 0.000 2.742 9 G HA2 -0.013 3.942 3.960 -0.008 0.000 0.686 9 G HA3 -0.013 3.942 3.960 -0.008 0.000 0.686 9 G C 0.171 175.076 174.900 0.009 0.000 1.220 9 G CA -0.591 44.481 45.100 -0.046 0.000 0.783 9 G HN 0.474 nan 8.290 nan 0.000 0.646 10 L N -0.155 121.070 121.223 0.003 0.000 4.429 10 L HA -0.233 4.102 4.340 -0.008 0.000 0.422 10 L C 2.118 179.019 176.870 0.051 0.000 1.149 10 L CA 1.682 56.533 54.840 0.019 0.000 0.972 10 L CB -1.417 40.648 42.059 0.010 0.000 2.059 10 L HN 2.972 nan 8.230 nan 0.000 0.870 11 G N -1.087 107.754 108.800 0.069 0.000 2.195 11 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.246 11 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.246 11 G C 0.293 175.273 174.900 0.134 0.000 0.984 11 G CA 0.540 45.694 45.100 0.091 0.000 0.633 11 G HN 0.970 nan 8.290 nan 0.000 0.525 12 S N 0.153 115.947 115.700 0.156 0.000 2.617 12 S HA 0.670 5.136 4.470 -0.008 0.000 0.269 12 S C -0.514 174.233 174.600 0.245 0.000 1.292 12 S CA -0.266 58.061 58.200 0.212 0.000 1.010 12 S CB 2.180 65.525 63.200 0.243 0.000 0.944 12 S HN 0.158 nan 8.310 nan 0.000 0.536 13 D N 0.246 120.781 120.400 0.225 0.000 2.299 13 D HA 0.556 5.191 4.640 -0.008 0.000 0.243 13 D C -1.025 175.292 176.300 0.029 0.000 0.982 13 D CA -0.459 53.647 54.000 0.177 0.000 0.924 13 D CB 1.592 42.520 40.800 0.213 0.000 1.238 13 D HN 0.458 nan 8.370 nan 0.000 0.484 14 L N 1.706 122.910 121.223 -0.033 0.000 2.325 14 L HA 0.491 4.826 4.340 -0.008 0.000 0.281 14 L C -1.388 175.397 176.870 -0.141 0.000 1.004 14 L CA -0.419 54.264 54.840 -0.262 0.000 0.823 14 L CB 1.014 42.879 42.059 -0.323 0.000 1.236 14 L HN 0.249 nan 8.230 nan 0.000 0.415 15 I N 4.183 124.658 120.570 -0.159 0.000 2.328 15 I HA 0.419 4.584 4.170 -0.008 0.000 0.287 15 I C -0.140 175.921 176.117 -0.093 0.000 1.012 15 I CA 0.240 61.494 61.300 -0.076 0.000 1.195 15 I CB 1.479 39.435 38.000 -0.073 0.000 1.350 15 I HN 0.536 nan 8.210 nan 0.000 0.464 16 S N 7.182 122.836 115.700 -0.077 0.000 2.454 16 S HA 0.709 5.174 4.470 -0.008 0.000 0.306 16 S C -0.385 174.196 174.600 -0.032 0.000 1.100 16 S CA -0.703 57.430 58.200 -0.111 0.000 1.087 16 S CB 0.990 64.135 63.200 -0.092 0.000 1.019 16 S HN 0.344 nan 8.310 nan 0.000 0.480 17 L N 2.644 123.844 121.223 -0.037 0.000 2.333 17 L HA 0.584 4.920 4.340 -0.008 0.000 0.280 17 L C -0.294 176.659 176.870 0.137 0.000 1.004 17 L CA -0.623 54.267 54.840 0.083 0.000 0.820 17 L CB 1.549 43.728 42.059 0.200 0.000 1.247 17 L HN 0.453 nan 8.230 nan 0.000 0.416 18 T N 1.996 116.637 114.554 0.146 0.000 2.786 18 T HA 0.319 4.664 4.350 -0.008 0.000 0.283 18 T C -0.085 174.708 174.700 0.156 0.000 0.992 18 T CA -0.752 61.447 62.100 0.166 0.000 0.954 18 T CB 1.191 70.116 68.868 0.095 0.000 0.934 18 T HN 0.688 nan 8.240 nan 0.000 0.440 19 N N 2.328 121.134 118.700 0.176 0.000 2.476 19 N HA 0.301 5.036 4.740 -0.008 0.000 0.287 19 N C 0.976 176.506 175.510 0.033 0.000 1.262 19 N CA -0.841 52.234 53.050 0.041 0.000 0.980 19 N CB 0.638 39.030 38.487 -0.159 0.000 1.163 19 N HN 0.223 nan 8.380 nan 0.000 0.592 20 K N -0.829 119.567 120.400 -0.007 0.000 2.152 20 K HA -0.022 4.294 4.320 -0.008 0.000 0.206 20 K C 1.549 178.159 176.600 0.016 0.000 1.048 20 K CA 1.732 58.021 56.287 0.003 0.000 0.933 20 K CB -0.459 32.033 32.500 -0.013 0.000 0.721 20 K HN 0.658 nan 8.250 nan 0.000 0.447 21 A N -0.570 122.263 122.820 0.021 0.000 2.206 21 A HA 0.179 4.494 4.320 -0.008 0.000 0.211 21 A C 1.410 179.030 177.584 0.060 0.000 1.158 21 A CA 0.952 53.012 52.037 0.038 0.000 0.761 21 A CB -0.335 18.691 19.000 0.043 0.000 0.801 21 A HN 0.415 nan 8.150 nan 0.000 0.473 22 G N -1.857 106.989 108.800 0.076 0.000 2.157 22 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.239 22 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.239 22 G C 0.141 175.113 174.900 0.119 0.000 0.982 22 G CA 0.097 45.244 45.100 0.079 0.000 0.650 22 G HN 0.747 nan 8.290 nan 0.000 0.527 23 V N 1.270 121.305 119.914 0.200 0.000 2.546 23 V HA 0.631 4.747 4.120 -0.008 0.000 0.284 23 V C 0.687 176.987 176.094 0.345 0.000 1.050 23 V CA 0.327 62.804 62.300 0.295 0.000 0.981 23 V CB 1.631 33.731 31.823 0.460 0.000 0.990 23 V HN 0.281 nan 8.190 nan 0.000 0.474 24 T N 6.131 120.810 114.554 0.209 0.000 2.807 24 T HA 0.647 4.992 4.350 -0.008 0.000 0.279 24 T C -0.555 174.093 174.700 -0.086 0.000 0.993 24 T CA -0.164 61.983 62.100 0.077 0.000 0.970 24 T CB 1.284 70.167 68.868 0.025 0.000 0.950 24 T HN 0.526 nan 8.240 nan 0.000 0.441 25 I N 2.952 123.286 120.570 -0.393 0.000 2.545 25 I HA 0.637 4.802 4.170 -0.008 0.000 0.292 25 I C -0.664 174.945 176.117 -0.846 0.000 1.040 25 I CA -0.403 60.388 61.300 -0.849 0.000 1.068 25 I CB 1.585 38.620 38.000 -1.610 0.000 1.251 25 I HN 0.755 nan 8.210 nan 0.000 0.424 26 S N 5.577 120.665 115.700 -1.020 0.000 2.548 26 S HA 0.749 5.214 4.470 -0.008 0.000 0.286 26 S C -1.118 172.744 174.600 -1.230 0.000 1.098 26 S CA -0.602 57.055 58.200 -0.904 0.000 0.930 26 S CB 1.592 64.499 63.200 -0.488 0.000 1.070 26 S HN 0.414 nan 8.310 nan 0.000 0.480 27 F N 0.267 119.958 119.950 -0.431 0.000 2.611 27 F HA 0.807 5.329 4.527 -0.008 0.000 0.324 27 F C 0.539 176.077 175.800 -0.437 0.000 1.061 27 F CA -0.778 56.943 58.000 -0.464 0.000 0.954 27 F CB 2.337 41.127 39.000 -0.350 0.000 1.301 27 F HN 0.698 nan 8.300 nan 0.000 0.482 28 T N 0.065 114.463 114.554 -0.261 0.000 2.900 28 T HA 0.231 4.576 4.350 -0.008 0.000 0.295 28 T C 0.377 174.924 174.700 -0.255 0.000 1.044 28 T CA -0.791 61.143 62.100 -0.277 0.000 0.995 28 T CB 0.896 69.553 68.868 -0.353 0.000 1.072 28 T HN 0.700 nan 8.240 nan 0.000 0.473 29 N N 3.326 122.010 118.700 -0.025 0.000 2.515 29 N HA -0.007 4.728 4.740 -0.008 0.000 0.185 29 N C 0.637 176.170 175.510 0.039 0.000 1.109 29 N CA -0.021 53.093 53.050 0.106 0.000 0.903 29 N CB -0.445 38.320 38.487 0.463 0.000 0.969 29 N HN 0.453 nan 8.380 nan 0.000 0.450 30 L N 1.317 122.542 121.223 0.004 0.000 2.536 30 L HA 0.363 4.698 4.340 -0.008 0.000 0.282 30 L C 1.017 177.827 176.870 -0.100 0.000 1.147 30 L CA 0.765 55.624 54.840 0.032 0.000 0.936 30 L CB -0.567 41.525 42.059 0.054 0.000 1.279 30 L HN 0.461 nan 8.230 nan 0.000 0.461 31 G N 3.583 112.366 108.800 -0.029 0.000 2.143 31 G HA2 -0.083 3.872 3.960 -0.008 0.000 0.249 31 G HA3 -0.083 3.872 3.960 -0.008 0.000 0.249 31 G C 0.722 175.250 174.900 -0.621 0.000 0.981 31 G CA 0.010 45.033 45.100 -0.130 0.000 0.665 31 G HN 2.012 nan 8.290 nan 0.000 0.528 32 A N -1.040 121.091 122.820 -1.149 0.000 2.261 32 A HA -0.071 4.244 4.320 -0.008 0.000 0.282 32 A C 0.760 177.854 177.584 -0.817 0.000 1.403 32 A CA 2.513 53.579 52.037 -1.619 0.000 0.753 32 A CB -1.147 16.643 19.000 -2.016 0.000 1.125 32 A HN 1.851 nan 8.150 nan 0.000 0.358 33 R N 0.340 120.447 120.500 -0.655 0.000 2.711 33 R HA 0.758 5.093 4.340 -0.008 0.000 0.284 33 R C -0.236 175.876 176.300 -0.314 0.000 0.968 33 R CA -0.876 55.005 56.100 -0.364 0.000 0.924 33 R CB 1.042 31.126 30.300 -0.359 0.000 1.162 33 R HN 0.756 nan 8.270 nan 0.000 0.465 34 I N 4.588 125.009 120.570 -0.249 0.000 2.371 34 I HA 0.073 4.238 4.170 -0.008 0.000 0.290 34 I C 0.127 176.012 176.117 -0.387 0.000 1.028 34 I CA -0.221 60.824 61.300 -0.424 0.000 1.345 34 I CB 1.473 39.097 38.000 -0.628 0.000 1.407 34 I HN 0.554 nan 8.210 nan 0.000 0.501 35 V N 5.689 125.315 119.914 -0.481 0.000 2.672 35 V HA 0.198 4.313 4.120 -0.008 0.000 0.242 35 V C 0.199 176.172 176.094 -0.201 0.000 1.059 35 V CA 0.735 62.886 62.300 -0.247 0.000 1.081 35 V CB -0.221 31.419 31.823 -0.306 0.000 0.752 35 V HN 0.812 nan 8.190 nan 0.000 0.472 36 D N -2.632 117.561 120.400 -0.344 0.000 2.599 36 D HA 0.374 5.009 4.640 -0.008 0.000 0.252 36 D C -2.365 173.804 176.300 -0.217 0.000 1.232 36 D CA -0.412 53.472 54.000 -0.193 0.000 0.819 36 D CB 2.232 42.977 40.800 -0.091 0.000 1.401 36 D HN -0.064 nan 8.370 nan 0.000 0.429 37 W N 3.477 124.629 121.300 -0.248 0.000 3.089 37 W HA 0.367 5.022 4.660 -0.008 0.000 0.333 37 W C -1.681 174.791 176.519 -0.079 0.000 1.053 37 W CA -0.585 56.592 57.345 -0.281 0.000 1.257 37 W CB 0.582 29.850 29.460 -0.319 0.000 1.281 37 W HN 0.493 nan 8.180 nan 0.000 0.427 38 Q N 3.421 123.311 119.800 0.150 0.000 2.421 38 Q HA 0.751 5.086 4.340 -0.008 0.000 0.280 38 Q C -1.652 174.333 176.000 -0.024 0.000 1.085 38 Q CA -1.210 54.597 55.803 0.005 0.000 0.807 38 Q CB 3.714 32.427 28.738 -0.043 0.000 1.405 38 Q HN 0.353 nan 8.270 nan 0.000 0.419 39 K N 0.975 121.327 120.400 -0.081 0.000 2.427 39 K HA 0.227 4.543 4.320 -0.008 0.000 0.252 39 K C -1.093 175.468 176.600 -0.064 0.000 0.931 39 K CA -0.447 55.807 56.287 -0.055 0.000 0.793 39 K CB 1.142 33.597 32.500 -0.075 0.000 1.211 39 K HN 0.739 nan 8.250 nan 0.000 0.426 40 D N 3.083 123.459 120.400 -0.040 0.000 2.702 40 D HA -0.205 4.431 4.640 -0.008 0.000 0.233 40 D C 0.598 176.855 176.300 -0.072 0.000 1.164 40 D CA 1.881 55.854 54.000 -0.044 0.000 0.638 40 D CB -1.241 39.536 40.800 -0.038 0.000 1.041 40 D HN 1.074 nan 8.370 nan 0.000 0.422 41 G N -0.486 108.259 108.800 -0.093 0.000 2.155 41 G HA2 -0.384 3.571 3.960 -0.008 0.000 0.257 41 G HA3 -0.384 3.571 3.960 -0.008 0.000 0.257 41 G C 0.267 175.026 174.900 -0.233 0.000 0.983 41 G CA 0.874 45.886 45.100 -0.146 0.000 0.676 41 G HN 0.648 nan 8.290 nan 0.000 0.528 42 K N 0.359 120.633 120.400 -0.210 0.000 2.207 42 K HA 0.576 4.892 4.320 -0.008 0.000 0.255 42 K C 0.057 176.510 176.600 -0.245 0.000 0.941 42 K CA -0.976 55.172 56.287 -0.231 0.000 0.825 42 K CB 0.686 33.116 32.500 -0.117 0.000 1.119 42 K HN 0.189 nan 8.250 nan 0.000 0.430 43 H N 4.361 123.410 119.070 -0.035 0.000 2.582 43 H HA 0.140 4.691 4.556 -0.008 0.000 0.345 43 H C 0.631 175.957 175.328 -0.003 0.000 1.104 43 H CA 0.013 56.049 56.048 -0.019 0.000 1.390 43 H CB 1.161 30.934 29.762 0.017 0.000 1.461 43 H HN 0.564 nan 8.280 nan 0.000 0.551 44 L N 2.972 124.272 121.223 0.129 0.000 2.556 44 L HA 0.218 4.553 4.340 -0.008 0.000 0.226 44 L C 0.939 177.932 176.870 0.204 0.000 1.089 44 L CA 0.413 55.316 54.840 0.106 0.000 0.864 44 L CB 0.245 42.263 42.059 -0.068 0.000 1.067 44 L HN 0.457 nan 8.230 nan 0.000 0.477 45 I N -3.198 117.447 120.570 0.126 0.000 3.206 45 I HA 0.441 4.606 4.170 -0.008 0.000 0.313 45 I C -0.766 175.323 176.117 -0.046 0.000 1.103 45 I CA -1.002 60.294 61.300 -0.007 0.000 0.985 45 I CB 1.798 39.718 38.000 -0.133 0.000 1.240 45 I HN -0.256 nan 8.210 nan 0.000 0.464 46 L N 1.987 123.135 121.223 -0.124 0.000 2.334 46 L HA 0.882 5.218 4.340 -0.008 0.000 0.277 46 L C 0.332 177.099 176.870 -0.172 0.000 1.075 46 L CA -0.352 54.327 54.840 -0.268 0.000 0.804 46 L CB 1.202 42.901 42.059 -0.600 0.000 1.174 46 L HN 0.993 nan 8.230 nan 0.000 0.438 47 G N 1.375 110.060 108.800 -0.191 0.000 2.466 47 G HA2 0.469 4.424 3.960 -0.008 0.000 0.291 47 G HA3 0.469 4.424 3.960 -0.008 0.000 0.291 47 G C -1.598 172.997 174.900 -0.509 0.000 1.460 47 G CA -0.662 44.293 45.100 -0.242 0.000 0.791 47 G HN 0.293 nan 8.290 nan 0.000 0.505 48 F N -0.582 119.232 119.950 -0.226 0.000 2.461 48 F HA 0.450 4.972 4.527 -0.008 0.000 0.337 48 F C 0.961 176.809 175.800 0.081 0.000 1.079 48 F CA -0.864 56.915 58.000 -0.368 0.000 1.032 48 F CB 1.686 40.201 39.000 -0.808 0.000 1.327 48 F HN 0.322 nan 8.300 nan 0.000 0.491 49 D N -0.410 120.139 120.400 0.248 0.000 2.369 49 D HA 0.081 4.717 4.640 -0.008 0.000 0.211 49 D C -0.129 176.168 176.300 -0.006 0.000 1.077 49 D CA 0.562 54.706 54.000 0.240 0.000 0.842 49 D CB 0.551 41.461 40.800 0.184 0.000 0.947 49 D HN 0.410 nan 8.370 nan 0.000 0.509 50 S N -1.416 114.106 115.700 -0.296 0.000 2.587 50 S HA 0.543 5.008 4.470 -0.008 0.000 0.269 50 S C 0.708 174.878 174.600 -0.717 0.000 1.154 50 S CA -0.296 57.339 58.200 -0.942 0.000 0.824 50 S CB 1.687 64.590 63.200 -0.494 0.000 1.118 50 S HN -0.113 nan 8.310 nan 0.000 0.462 51 A N 1.404 123.720 122.820 -0.840 0.000 1.908 51 A HA -0.030 4.285 4.320 -0.008 0.000 0.218 51 A C 1.994 179.545 177.584 -0.055 0.000 1.181 51 A CA 1.933 53.870 52.037 -0.166 0.000 0.627 51 A CB -0.987 17.976 19.000 -0.062 0.000 0.818 51 A HN 0.864 nan 8.150 nan 0.000 0.445 52 K N -0.384 119.917 120.400 -0.164 0.000 2.103 52 K HA -0.188 4.127 4.320 -0.008 0.000 0.207 52 K C 1.953 178.420 176.600 -0.220 0.000 1.048 52 K CA 1.675 57.870 56.287 -0.153 0.000 0.930 52 K CB -0.140 32.261 32.500 -0.166 0.000 0.716 52 K HN 0.663 nan 8.250 nan 0.000 0.444 53 E N -0.813 119.186 120.200 -0.336 0.000 2.077 53 E HA -0.203 4.142 4.350 -0.008 0.000 0.193 53 E C 1.823 177.967 176.600 -0.760 0.000 0.989 53 E CA 1.310 57.300 56.400 -0.682 0.000 0.800 53 E CB -0.090 29.041 29.700 -0.948 0.000 0.746 53 E HN 0.398 nan 8.360 nan 0.000 0.452 54 Y N 0.723 120.853 120.300 -0.284 0.000 2.224 54 Y HA -0.164 4.381 4.550 -0.008 0.000 0.289 54 Y C 2.182 178.028 175.900 -0.090 0.000 1.146 54 Y CA 0.868 58.954 58.100 -0.024 0.000 1.182 54 Y CB -0.046 38.513 38.460 0.165 0.000 0.983 54 Y HN 0.010 nan 8.280 nan 0.000 0.524 55 L N -0.606 120.642 121.223 0.041 0.000 2.217 55 L HA -0.160 4.175 4.340 -0.008 0.000 0.211 55 L C 1.886 178.702 176.870 -0.090 0.000 1.107 55 L CA 1.334 56.162 54.840 -0.020 0.000 0.783 55 L CB -0.301 41.742 42.059 -0.027 0.000 0.919 55 L HN 0.286 nan 8.230 nan 0.000 0.442 56 E N -0.329 119.768 120.200 -0.172 0.000 2.216 56 E HA -0.066 4.279 4.350 -0.008 0.000 0.192 56 E C 1.944 178.410 176.600 -0.224 0.000 0.973 56 E CA 0.427 56.713 56.400 -0.190 0.000 0.851 56 E CB 0.379 29.948 29.700 -0.219 0.000 0.804 56 E HN 0.408 nan 8.360 nan 0.000 0.477 57 K N -0.060 120.131 120.400 -0.349 0.000 2.108 57 K HA 0.041 4.357 4.320 -0.008 0.000 0.204 57 K C 0.140 176.650 176.600 -0.149 0.000 1.036 57 K CA 0.697 56.780 56.287 -0.341 0.000 0.965 57 K CB 0.471 32.578 32.500 -0.656 0.000 0.804 57 K HN -0.121 nan 8.250 nan 0.000 0.454 58 D N -1.451 118.924 120.400 -0.041 0.000 2.614 58 D HA 0.206 4.841 4.640 -0.008 0.000 0.203 58 D C -0.983 175.477 176.300 0.266 0.000 1.312 58 D CA -0.289 53.781 54.000 0.117 0.000 0.889 58 D CB 1.572 42.469 40.800 0.163 0.000 1.615 58 D HN 0.092 nan 8.370 nan 0.000 0.567 59 A N 3.186 126.086 122.820 0.135 0.000 2.238 59 A HA 0.093 4.408 4.320 -0.008 0.000 0.208 59 A C 0.906 178.641 177.584 0.252 0.000 1.177 59 A CA 0.465 52.629 52.037 0.212 0.000 0.804 59 A CB -0.407 18.647 19.000 0.090 0.000 0.823 59 A HN 0.645 nan 8.150 nan 0.000 0.482 60 Y N 0.236 120.753 120.300 0.361 0.000 2.389 60 Y HA 0.072 4.617 4.550 -0.008 0.000 0.292 60 Y C -1.393 174.692 175.900 0.308 0.000 1.117 60 Y CA -0.684 57.569 58.100 0.254 0.000 1.195 60 Y CB -0.715 37.874 38.460 0.215 0.000 1.076 60 Y HN 0.159 nan 8.280 nan 0.000 0.548 61 P HA -0.010 nan 4.420 nan 0.000 0.260 61 P C 0.783 178.303 177.300 0.367 0.000 1.185 61 P CA 2.060 65.492 63.100 0.552 0.000 0.763 61 P CB 0.296 32.238 31.700 0.403 0.000 0.776 62 G N 1.987 110.933 108.800 0.244 0.000 2.212 62 G HA2 -0.217 3.739 3.960 -0.008 0.000 0.266 62 G HA3 -0.217 3.739 3.960 -0.008 0.000 0.266 62 G C 0.478 175.414 174.900 0.060 0.000 0.978 62 G CA 0.143 45.301 45.100 0.098 0.000 0.632 62 G HN 0.865 nan 8.290 nan 0.000 0.537 63 A N -0.325 122.552 122.820 0.095 0.000 2.257 63 A HA 0.749 5.065 4.320 -0.008 0.000 0.289 63 A C 0.633 178.256 177.584 0.066 0.000 1.095 63 A CA 0.810 52.877 52.037 0.050 0.000 0.836 63 A CB 0.521 19.608 19.000 0.144 0.000 1.111 63 A HN 0.685 nan 8.150 nan 0.000 0.497 64 T N 1.295 115.859 114.554 0.017 0.000 2.749 64 T HA 0.466 4.811 4.350 -0.008 0.000 0.295 64 T C 0.024 174.791 174.700 0.111 0.000 0.936 64 T CA -0.045 62.089 62.100 0.057 0.000 1.060 64 T CB 0.024 68.844 68.868 -0.080 0.000 0.904 64 T HN 0.990 nan 8.240 nan 0.000 0.500 65 V N 1.369 121.299 119.914 0.027 0.000 2.581 65 V HA 1.082 5.197 4.120 -0.008 0.000 0.303 65 V C 0.282 176.339 176.094 -0.062 0.000 1.041 65 V CA -0.455 61.818 62.300 -0.045 0.000 0.907 65 V CB 1.253 32.847 31.823 -0.381 0.000 0.994 65 V HN 1.060 nan 8.190 nan 0.000 0.442 66 G N 3.318 112.115 108.800 -0.005 0.000 2.325 66 G HA2 0.469 4.425 3.960 -0.008 0.000 0.295 66 G HA3 0.469 4.425 3.960 -0.008 0.000 0.295 66 G C -2.933 171.912 174.900 -0.091 0.000 1.274 66 G CA 0.048 45.070 45.100 -0.130 0.000 0.857 66 G HN 0.433 nan 8.290 nan 0.000 0.499 67 P HA 0.083 nan 4.420 nan 0.000 0.220 67 P C 0.890 177.902 177.300 -0.481 0.000 1.148 67 P CA 1.598 64.435 63.100 -0.438 0.000 0.803 67 P CB -0.037 31.426 31.700 -0.394 0.000 0.782 68 T N -2.686 111.755 114.554 -0.189 0.000 2.792 68 T HA 0.746 5.092 4.350 -0.008 0.000 0.280 68 T C -0.218 174.464 174.700 -0.030 0.000 0.990 68 T CA -1.052 60.992 62.100 -0.094 0.000 0.960 68 T CB 1.898 70.818 68.868 0.087 0.000 0.939 68 T HN 0.027 nan 8.240 nan 0.000 0.439 69 A N 2.565 125.346 122.820 -0.065 0.000 2.327 69 A HA 0.924 5.240 4.320 -0.008 0.000 0.283 69 A C 1.066 178.708 177.584 0.097 0.000 1.127 69 A CA 0.258 52.322 52.037 0.046 0.000 0.810 69 A CB -0.309 18.646 19.000 -0.074 0.000 1.066 69 A HN 2.242 nan 8.150 nan 0.000 0.492 70 G N 1.167 110.085 108.800 0.196 0.000 2.610 70 G HA2 -0.056 3.900 3.960 -0.008 0.000 0.304 70 G HA3 -0.056 3.900 3.960 -0.008 0.000 0.304 70 G C -0.521 174.277 174.900 -0.171 0.000 1.309 70 G CA -0.505 44.545 45.100 -0.084 0.000 0.906 70 G HN 0.955 nan 8.290 nan 0.000 0.521 71 R N -0.748 119.653 120.500 -0.166 0.000 2.346 71 R HA 0.629 4.964 4.340 -0.008 0.000 0.311 71 R C -0.171 176.085 176.300 -0.074 0.000 0.983 71 R CA -0.574 55.447 56.100 -0.133 0.000 0.880 71 R CB 1.240 31.455 30.300 -0.141 0.000 1.100 71 R HN 0.421 nan 8.270 nan 0.000 0.453 72 I N 2.881 123.422 120.570 -0.049 0.000 2.354 72 I HA 0.171 4.337 4.170 -0.008 0.000 0.286 72 I C 0.233 176.330 176.117 -0.033 0.000 1.007 72 I CA -0.684 60.598 61.300 -0.031 0.000 1.167 72 I CB 1.509 39.501 38.000 -0.013 0.000 1.320 72 I HN 0.387 nan 8.210 nan 0.000 0.458 73 K N 6.647 127.027 120.400 -0.034 0.000 2.491 73 K HA -0.107 4.208 4.320 -0.008 0.000 0.279 73 K C 0.083 176.669 176.600 -0.023 0.000 1.026 73 K CA 0.604 56.872 56.287 -0.030 0.000 1.070 73 K CB 0.244 32.726 32.500 -0.029 0.000 0.887 73 K HN 0.628 nan 8.250 nan 0.000 0.481 74 D N 2.958 123.346 120.400 -0.021 0.000 3.070 74 D HA -0.211 4.424 4.640 -0.008 0.000 0.220 74 D C 0.683 176.972 176.300 -0.018 0.000 1.176 74 D CA 1.553 55.543 54.000 -0.017 0.000 0.924 74 D CB -1.339 39.452 40.800 -0.015 0.000 1.124 74 D HN 1.037 nan 8.370 nan 0.000 0.411 75 G N -0.108 108.680 108.800 -0.021 0.000 2.187 75 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.261 75 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.261 75 G C 0.232 175.112 174.900 -0.034 0.000 1.000 75 G CA 0.621 45.704 45.100 -0.029 0.000 0.718 75 G HN 0.525 nan 8.290 nan 0.000 0.519 76 L N 0.753 121.964 121.223 -0.021 0.000 2.275 76 L HA 0.697 5.033 4.340 -0.008 0.000 0.288 76 L C 0.564 177.435 176.870 0.002 0.000 1.046 76 L CA -0.985 53.850 54.840 -0.008 0.000 0.805 76 L CB 1.508 43.564 42.059 -0.005 0.000 1.193 76 L HN 0.292 nan 8.230 nan 0.000 0.426 77 V N 1.360 121.289 119.914 0.026 0.000 2.962 77 V HA 0.601 4.716 4.120 -0.008 0.000 0.313 77 V C -0.896 175.257 176.094 0.098 0.000 1.099 77 V CA -1.072 61.252 62.300 0.039 0.000 0.971 77 V CB 2.065 33.895 31.823 0.010 0.000 1.028 77 V HN 0.657 nan 8.190 nan 0.000 0.430 78 K N 2.831 123.283 120.400 0.086 0.000 2.244 78 K HA 0.771 5.086 4.320 -0.008 0.000 0.260 78 K C -1.292 175.383 176.600 0.125 0.000 0.951 78 K CA -0.382 55.977 56.287 0.122 0.000 0.826 78 K CB 2.096 34.639 32.500 0.072 0.000 1.108 78 K HN 0.715 nan 8.250 nan 0.000 0.433 79 I N 1.996 122.690 120.570 0.206 0.000 2.447 79 I HA 0.090 4.255 4.170 -0.008 0.000 0.287 79 I C -0.256 175.957 176.117 0.161 0.000 1.023 79 I CA -0.409 60.963 61.300 0.119 0.000 1.083 79 I CB 1.976 39.926 38.000 -0.082 0.000 1.245 79 I HN 0.662 nan 8.210 nan 0.000 0.434 80 S N 4.595 120.349 115.700 0.090 0.000 3.614 80 S HA -0.212 4.253 4.470 -0.008 0.000 0.360 80 S C 1.224 175.872 174.600 0.080 0.000 1.023 80 S CA 0.889 59.136 58.200 0.079 0.000 1.114 80 S CB -1.204 62.046 63.200 0.084 0.000 0.907 80 S HN 1.359 nan 8.310 nan 0.000 0.470 81 G N 0.076 108.919 108.800 0.071 0.000 2.189 81 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.267 81 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.267 81 G C -0.111 174.821 174.900 0.054 0.000 0.975 81 G CA 1.029 46.160 45.100 0.052 0.000 0.644 81 G HN 0.838 nan 8.290 nan 0.000 0.537 82 K N 0.657 121.115 120.400 0.098 0.000 2.156 82 K HA 0.469 4.784 4.320 -0.008 0.000 0.254 82 K C -1.094 175.536 176.600 0.049 0.000 0.950 82 K CA -0.850 55.456 56.287 0.033 0.000 0.849 82 K CB 0.819 33.308 32.500 -0.017 0.000 1.100 82 K HN -0.013 nan 8.250 nan 0.000 0.434 83 D N 2.486 122.840 120.400 -0.078 0.000 2.308 83 D HA 0.178 4.813 4.640 -0.008 0.000 0.251 83 D C -1.042 175.137 176.300 -0.202 0.000 1.127 83 D CA 0.418 54.389 54.000 -0.050 0.000 0.876 83 D CB 0.454 41.218 40.800 -0.061 0.000 1.176 83 D HN 0.311 nan 8.370 nan 0.000 0.446 84 Y N 0.878 121.153 120.300 -0.041 0.000 2.391 84 Y HA 0.426 4.975 4.550 -0.002 0.000 0.341 84 Y C 0.122 175.973 175.900 -0.081 0.000 0.965 84 Y CA -0.857 57.207 58.100 -0.059 0.000 1.067 84 Y CB 1.436 39.852 38.460 -0.072 0.000 1.199 84 Y HN 0.158 nan 8.280 nan 0.000 0.450 85 I N 5.126 125.724 120.570 0.047 0.000 2.312 85 I HA 0.311 4.477 4.170 -0.008 0.000 0.290 85 I C -0.468 175.626 176.117 -0.038 0.000 1.008 85 I CA -0.276 61.020 61.300 -0.006 0.000 1.226 85 I CB 0.591 38.581 38.000 -0.016 0.000 1.371 85 I HN 0.383 nan 8.210 nan 0.000 0.468 86 L N 5.107 126.269 121.223 -0.101 0.000 2.454 86 L HA 0.332 4.667 4.340 -0.008 0.000 0.256 86 L C 0.938 177.771 176.870 -0.062 0.000 1.136 86 L CA -0.733 54.001 54.840 -0.177 0.000 0.804 86 L CB 0.304 42.149 42.059 -0.358 0.000 1.181 86 L HN 0.614 nan 8.230 nan 0.000 0.469 87 N N 1.127 119.817 118.700 -0.016 0.000 2.412 87 N HA -0.048 4.688 4.740 -0.008 0.000 0.258 87 N C -1.014 174.520 175.510 0.040 0.000 1.236 87 N CA 0.178 53.252 53.050 0.040 0.000 0.882 87 N CB 0.567 39.111 38.487 0.095 0.000 1.066 87 N HN 0.513 nan 8.380 nan 0.000 0.465 88 Q N 2.006 121.825 119.800 0.033 0.000 2.340 88 Q HA 0.204 4.539 4.340 -0.008 0.000 0.259 88 Q C 0.067 176.094 176.000 0.044 0.000 0.964 88 Q CA -0.643 55.177 55.803 0.029 0.000 0.900 88 Q CB 0.956 29.702 28.738 0.013 0.000 1.228 88 Q HN 0.647 nan 8.270 nan 0.000 0.449 89 N N 1.536 120.268 118.700 0.054 0.000 2.160 89 N HA 0.008 4.744 4.740 -0.008 0.000 0.226 89 N C -0.594 174.950 175.510 0.057 0.000 1.256 89 N CA -0.095 52.996 53.050 0.068 0.000 0.890 89 N CB 0.879 39.432 38.487 0.110 0.000 1.116 89 N HN 0.529 nan 8.380 nan 0.000 0.517 90 E N 0.810 121.029 120.200 0.032 0.000 2.923 90 E HA 0.417 4.763 4.350 -0.008 0.000 0.266 90 E C 0.127 176.732 176.600 0.008 0.000 1.157 90 E CA -0.144 56.268 56.400 0.020 0.000 0.795 90 E CB 0.075 29.770 29.700 -0.007 0.000 1.454 90 E HN 0.312 nan 8.360 nan 0.000 0.386 91 G N 4.212 113.020 108.800 0.014 0.000 2.547 91 G HA2 -0.276 3.680 3.960 -0.008 0.000 0.271 91 G HA3 -0.276 3.680 3.960 -0.008 0.000 0.271 91 G C -1.739 173.164 174.900 0.005 0.000 1.209 91 G CA -0.001 45.103 45.100 0.008 0.000 0.959 91 G HN 0.490 nan 8.290 nan 0.000 0.563 92 P HA 0.186 nan 4.420 nan 0.000 0.249 92 P C 0.529 177.823 177.300 -0.009 0.000 1.229 92 P CA 0.704 63.801 63.100 -0.004 0.000 0.788 92 P CB 0.330 32.026 31.700 -0.007 0.000 1.072 93 Q N -0.183 119.610 119.800 -0.013 0.000 2.221 93 Q HA 0.387 4.722 4.340 -0.008 0.000 0.242 93 Q C -0.096 175.898 176.000 -0.010 0.000 0.940 93 Q CA 0.228 56.019 55.803 -0.021 0.000 0.896 93 Q CB 0.462 29.175 28.738 -0.041 0.000 1.226 93 Q HN -0.180 nan 8.270 nan 0.000 0.463 94 T N 2.157 116.705 114.554 -0.010 0.000 2.753 94 T HA 0.463 4.809 4.350 -0.008 0.000 0.297 94 T C -1.011 173.686 174.700 -0.004 0.000 0.981 94 T CA -0.458 61.653 62.100 0.018 0.000 0.956 94 T CB 0.028 68.911 68.868 0.025 0.000 0.936 94 T HN 0.305 nan 8.240 nan 0.000 0.463 95 L N 5.218 126.433 121.223 -0.014 0.000 2.307 95 L HA 0.479 4.814 4.340 -0.008 0.000 0.284 95 L C 0.143 176.990 176.870 -0.039 0.000 1.023 95 L CA -0.011 54.742 54.840 -0.145 0.000 0.810 95 L CB 0.205 42.141 42.059 -0.206 0.000 1.231 95 L HN 0.679 nan 8.230 nan 0.000 0.423 96 H N 4.211 123.256 119.070 -0.041 0.000 2.655 96 H HA -0.164 4.387 4.556 -0.008 0.000 0.313 96 H C 1.250 176.638 175.328 0.099 0.000 1.141 96 H CA 0.969 56.998 56.048 -0.031 0.000 1.138 96 H CB -1.448 28.221 29.762 -0.155 0.000 1.446 96 H HN 1.129 nan 8.280 nan 0.000 0.415 97 G N -2.091 106.858 108.800 0.249 0.000 2.176 97 G HA2 0.108 4.063 3.960 -0.008 0.000 0.253 97 G HA3 0.108 4.063 3.960 -0.008 0.000 0.253 97 G C 1.000 176.101 174.900 0.334 0.000 0.979 97 G CA 0.987 46.260 45.100 0.288 0.000 0.641 97 G HN 1.805 nan 8.290 nan 0.000 0.530 98 G N -0.659 108.303 108.800 0.270 0.000 2.655 98 G HA2 0.376 4.331 3.960 -0.008 0.000 0.680 98 G HA3 0.376 4.331 3.960 -0.008 0.000 0.680 98 G C -0.094 174.951 174.900 0.242 0.000 1.302 98 G CA 0.528 45.765 45.100 0.227 0.000 0.872 98 G HN 1.972 nan 8.290 nan 0.000 0.540 99 E N 0.352 120.661 120.200 0.180 0.000 2.404 99 E HA 0.422 4.767 4.350 -0.008 0.000 0.261 99 E C 0.096 176.779 176.600 0.137 0.000 1.074 99 E CA 0.385 56.881 56.400 0.160 0.000 0.917 99 E CB 0.483 30.244 29.700 0.102 0.000 0.965 99 E HN 0.625 nan 8.360 nan 0.000 0.433 100 E N -0.199 120.053 120.200 0.088 0.000 2.328 100 E HA -0.213 4.132 4.350 -0.008 0.000 0.233 100 E C -0.395 176.209 176.600 0.006 0.000 1.219 100 E CA 0.985 57.383 56.400 -0.003 0.000 0.717 100 E CB -1.743 27.964 29.700 0.012 0.000 1.210 100 E HN 0.547 nan 8.360 nan 0.000 0.381 101 S N -0.541 115.207 115.700 0.080 0.000 2.598 101 S HA 0.387 4.852 4.470 -0.008 0.000 0.267 101 S C 1.944 176.600 174.600 0.094 0.000 1.189 101 S CA 0.026 58.322 58.200 0.161 0.000 1.010 101 S CB 0.513 63.917 63.200 0.341 0.000 1.084 101 S HN 0.418 nan 8.310 nan 0.000 0.541 102 I N 0.858 121.554 120.570 0.211 0.000 2.700 102 I HA -0.121 4.045 4.170 -0.008 0.000 0.261 102 I C 1.877 178.228 176.117 0.391 0.000 1.219 102 I CA 1.646 63.099 61.300 0.256 0.000 1.463 102 I CB -0.790 37.393 38.000 0.305 0.000 1.092 102 I HN 0.704 nan 8.210 nan 0.000 0.452 103 H N 1.318 120.528 119.070 0.232 0.000 2.546 103 H HA 0.016 4.567 4.556 -0.008 0.000 0.277 103 H C 1.624 177.026 175.328 0.124 0.000 1.004 103 H CA 1.288 57.442 56.048 0.176 0.000 1.231 103 H CB -0.933 28.916 29.762 0.146 0.000 1.382 103 H HN 0.561 nan 8.280 nan 0.000 0.580 104 T N -2.063 112.292 114.554 -0.333 0.000 3.092 104 T HA 0.218 4.564 4.350 -0.008 0.000 0.258 104 T C 0.433 175.109 174.700 -0.038 0.000 1.031 104 T CA -0.703 61.258 62.100 -0.232 0.000 0.925 104 T CB 0.546 69.207 68.868 -0.346 0.000 1.036 104 T HN -0.025 nan 8.240 nan 0.000 0.544 105 K N 1.281 121.724 120.400 0.072 0.000 2.123 105 K HA 0.538 4.853 4.320 -0.008 0.000 0.248 105 K C -0.531 176.222 176.600 0.255 0.000 0.969 105 K CA -0.851 55.495 56.287 0.097 0.000 0.882 105 K CB 1.951 34.450 32.500 -0.001 0.000 1.080 105 K HN 0.234 nan 8.250 nan 0.000 0.441 106 L N 2.160 123.501 121.223 0.195 0.000 2.260 106 L HA 0.257 4.592 4.340 -0.008 0.000 0.289 106 L C -0.494 176.584 176.870 0.346 0.000 1.057 106 L CA -0.710 54.298 54.840 0.280 0.000 0.811 106 L CB 0.332 42.506 42.059 0.192 0.000 1.184 106 L HN 0.356 nan 8.230 nan 0.000 0.429 107 W N 2.072 123.469 121.300 0.161 0.000 2.359 107 W HA 0.393 5.048 4.660 -0.008 0.000 0.344 107 W C 0.759 177.455 176.519 0.295 0.000 1.170 107 W CA -0.553 56.920 57.345 0.214 0.000 1.296 107 W CB 1.047 30.675 29.460 0.279 0.000 1.197 107 W HN 0.412 nan 8.180 nan 0.000 0.618 108 T N -0.179 114.631 114.554 0.427 0.000 2.874 108 T HA 0.664 5.009 4.350 -0.008 0.000 0.281 108 T C -0.940 173.994 174.700 0.390 0.000 0.994 108 T CA -0.315 61.967 62.100 0.304 0.000 1.015 108 T CB 1.087 70.026 68.868 0.119 0.000 1.028 108 T HN 0.455 nan 8.240 nan 0.000 0.523 109 Y N -2.340 117.994 120.300 0.058 0.000 2.656 109 Y HA 0.788 5.333 4.550 -0.008 0.000 0.334 109 Y C -1.279 174.538 175.900 -0.138 0.000 1.179 109 Y CA -1.293 56.722 58.100 -0.141 0.000 1.050 109 Y CB 1.367 39.514 38.460 -0.522 0.000 1.308 109 Y HN 0.746 nan 8.280 nan 0.000 0.456 110 E N 1.274 121.425 120.200 -0.081 0.000 2.308 110 E HA 0.593 4.938 4.350 -0.008 0.000 0.275 110 E C -1.740 174.857 176.600 -0.005 0.000 0.890 110 E CA -1.169 55.171 56.400 -0.100 0.000 0.754 110 E CB 3.278 32.930 29.700 -0.080 0.000 1.207 110 E HN 0.559 nan 8.360 nan 0.000 0.426 111 V N 2.059 121.988 119.914 0.026 0.000 2.481 111 V HA 0.423 4.538 4.120 -0.008 0.000 0.286 111 V C -0.246 175.855 176.094 0.011 0.000 1.042 111 V CA -0.272 62.049 62.300 0.035 0.000 0.928 111 V CB 1.743 33.615 31.823 0.080 0.000 0.986 111 V HN 0.693 nan 8.190 nan 0.000 0.462 112 T N 3.081 117.641 114.554 0.010 0.000 2.906 112 T HA 0.237 4.582 4.350 -0.008 0.000 0.302 112 T C -0.832 173.879 174.700 0.019 0.000 1.002 112 T CA -0.420 61.685 62.100 0.009 0.000 0.988 112 T CB 0.966 69.835 68.868 0.002 0.000 0.972 112 T HN 0.730 nan 8.240 nan 0.000 0.447 113 D N 3.295 123.707 120.400 0.020 0.000 2.347 113 D HA 0.238 4.873 4.640 -0.008 0.000 0.235 113 D C 0.537 176.845 176.300 0.014 0.000 1.149 113 D CA -0.535 53.479 54.000 0.023 0.000 0.850 113 D CB 0.820 41.634 40.800 0.024 0.000 1.061 113 D HN 0.448 nan 8.370 nan 0.000 0.487 114 L N 3.164 124.395 121.223 0.013 0.000 2.667 114 L HA 0.316 4.651 4.340 -0.008 0.000 0.232 114 L C 1.718 178.589 176.870 0.002 0.000 1.138 114 L CA 0.073 54.916 54.840 0.005 0.000 0.921 114 L CB -0.064 41.995 42.059 0.001 0.000 1.180 114 L HN 0.724 nan 8.230 nan 0.000 0.487 115 G N 0.951 109.754 108.800 0.005 0.000 4.315 115 G HA2 -0.407 3.548 3.960 -0.008 0.000 0.280 115 G HA3 -0.407 3.548 3.960 -0.008 0.000 0.280 115 G C 0.996 175.892 174.900 -0.007 0.000 1.649 115 G CA 0.384 45.484 45.100 0.001 0.000 1.108 115 G HN 0.269 nan 8.290 nan 0.000 0.667 116 A N 1.058 123.868 122.820 -0.016 0.000 2.119 116 A HA 0.465 4.780 4.320 -0.008 0.000 0.217 116 A C 1.036 178.594 177.584 -0.044 0.000 1.153 116 A CA 2.343 54.360 52.037 -0.033 0.000 0.692 116 A CB -0.155 18.825 19.000 -0.034 0.000 0.799 116 A HN 0.880 nan 8.150 nan 0.000 0.458 117 E N -0.808 119.380 120.200 -0.020 0.000 2.293 117 E HA 0.560 4.905 4.350 -0.008 0.000 0.270 117 E C -1.933 174.683 176.600 0.026 0.000 0.879 117 E CA -0.583 55.815 56.400 -0.004 0.000 0.756 117 E CB 2.244 31.943 29.700 -0.001 0.000 1.208 117 E HN -0.040 nan 8.360 nan 0.000 0.428 118 V N 3.442 123.395 119.914 0.064 0.000 2.588 118 V HA 0.341 4.456 4.120 -0.008 0.000 0.304 118 V C -0.711 175.436 176.094 0.088 0.000 1.042 118 V CA -0.733 61.613 62.300 0.075 0.000 0.877 118 V CB 1.810 33.690 31.823 0.096 0.000 0.996 118 V HN 0.712 nan 8.190 nan 0.000 0.425 119 Q N 2.531 122.361 119.800 0.049 0.000 2.306 119 Q HA 0.769 5.104 4.340 -0.008 0.000 0.265 119 Q C -1.385 174.605 176.000 -0.018 0.000 1.022 119 Q CA -0.809 55.010 55.803 0.027 0.000 0.853 119 Q CB 2.983 31.729 28.738 0.012 0.000 1.327 119 Q HN 0.550 nan 8.270 nan 0.000 0.449 120 V N 2.166 122.030 119.914 -0.082 0.000 2.376 120 V HA 0.315 4.430 4.120 -0.008 0.000 0.287 120 V C -0.581 175.327 176.094 -0.309 0.000 1.015 120 V CA -0.728 61.430 62.300 -0.237 0.000 0.834 120 V CB 1.380 32.984 31.823 -0.365 0.000 1.001 120 V HN 0.587 nan 8.190 nan 0.000 0.428 121 K N 4.865 125.112 120.400 -0.255 0.000 2.281 121 K HA 0.567 4.882 4.320 -0.008 0.000 0.272 121 K C -1.325 175.183 176.600 -0.153 0.000 1.048 121 K CA -0.422 55.785 56.287 -0.133 0.000 0.898 121 K CB 0.671 33.156 32.500 -0.025 0.000 1.128 121 K HN 0.456 nan 8.250 nan 0.000 0.460 122 F N 1.439 121.457 119.950 0.113 0.000 2.399 122 F HA 0.317 4.840 4.527 -0.008 0.000 0.334 122 F C 0.396 176.473 175.800 0.461 0.000 1.097 122 F CA -0.298 57.864 58.000 0.269 0.000 1.076 122 F CB 1.948 40.970 39.000 0.037 0.000 1.162 122 F HN 0.334 nan 8.300 nan 0.000 0.495 123 S N 3.183 119.289 115.700 0.678 0.000 2.548 123 S HA 0.830 5.296 4.470 -0.008 0.000 0.286 123 S C -1.633 173.054 174.600 0.145 0.000 1.098 123 S CA -0.659 57.788 58.200 0.411 0.000 0.930 123 S CB 2.270 65.578 63.200 0.180 0.000 1.070 123 S HN 0.498 nan 8.310 nan 0.000 0.480 124 L N 1.848 122.928 121.223 -0.238 0.000 2.545 124 L HA 0.662 4.998 4.340 -0.008 0.000 0.258 124 L C -1.812 174.844 176.870 -0.356 0.000 0.942 124 L CA -0.414 54.093 54.840 -0.556 0.000 0.855 124 L CB 1.934 43.106 42.059 -1.478 0.000 1.374 124 L HN 0.505 nan 8.230 nan 0.000 0.411 125 V N 2.726 122.482 119.914 -0.263 0.000 2.370 125 V HA 0.524 4.640 4.120 -0.008 0.000 0.283 125 V C 0.010 176.001 176.094 -0.173 0.000 1.023 125 V CA -0.432 61.761 62.300 -0.177 0.000 0.857 125 V CB 1.596 33.352 31.823 -0.112 0.000 0.985 125 V HN 0.779 nan 8.190 nan 0.000 0.443 126 S N 4.999 120.609 115.700 -0.150 0.000 2.411 126 S HA 0.360 4.825 4.470 -0.008 0.000 0.294 126 S C 0.159 174.718 174.600 -0.069 0.000 1.115 126 S CA -0.708 57.427 58.200 -0.108 0.000 1.071 126 S CB -0.212 62.925 63.200 -0.104 0.000 0.967 126 S HN 0.819 nan 8.310 nan 0.000 0.488 127 N N 3.469 122.142 118.700 -0.046 0.000 2.453 127 N HA 0.090 4.825 4.740 -0.008 0.000 0.253 127 N C -0.404 175.106 175.510 0.000 0.000 1.252 127 N CA -0.129 52.907 53.050 -0.024 0.000 0.917 127 N CB 0.320 38.799 38.487 -0.013 0.000 1.117 127 N HN 0.654 nan 8.380 nan 0.000 0.442 128 D N -0.037 120.365 120.400 0.003 0.000 2.493 128 D HA 0.218 4.853 4.640 -0.008 0.000 0.240 128 D C 1.202 177.529 176.300 0.044 0.000 1.142 128 D CA 1.513 55.526 54.000 0.021 0.000 0.872 128 D CB 0.110 40.919 40.800 0.015 0.000 1.173 128 D HN 0.680 nan 8.370 nan 0.000 0.467 129 G N 2.513 111.356 108.800 0.072 0.000 2.217 129 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.246 129 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.246 129 G C 0.581 175.545 174.900 0.107 0.000 0.990 129 G CA 0.326 45.478 45.100 0.087 0.000 0.627 129 G HN 0.720 nan 8.290 nan 0.000 0.522 130 T N 1.954 116.574 114.554 0.109 0.000 2.778 130 T HA 0.318 4.663 4.350 -0.008 0.000 0.282 130 T C 1.023 175.858 174.700 0.224 0.000 0.983 130 T CA 1.027 63.200 62.100 0.121 0.000 1.193 130 T CB 0.149 69.063 68.868 0.076 0.000 0.938 130 T HN 0.612 nan 8.240 nan 0.000 0.523 131 N N 2.057 120.864 118.700 0.178 0.000 2.708 131 N HA -0.233 4.502 4.740 -0.008 0.000 0.251 131 N C 1.145 176.732 175.510 0.129 0.000 1.123 131 N CA 1.832 55.004 53.050 0.202 0.000 0.739 131 N CB -1.363 37.311 38.487 0.311 0.000 1.113 131 N HN 1.157 nan 8.380 nan 0.000 0.561 132 G N -2.865 105.990 108.800 0.093 0.000 2.195 132 G HA2 -0.352 3.603 3.960 -0.008 0.000 0.246 132 G HA3 -0.352 3.603 3.960 -0.008 0.000 0.246 132 G C -0.102 174.776 174.900 -0.037 0.000 0.984 132 G CA 0.256 45.358 45.100 0.004 0.000 0.633 132 G HN 0.424 nan 8.290 nan 0.000 0.525 133 Y N 1.881 122.195 120.300 0.024 0.000 2.316 133 Y HA 0.489 5.035 4.550 -0.005 0.000 0.331 133 Y C -1.720 174.149 175.900 -0.052 0.000 1.083 133 Y CA -2.122 55.962 58.100 -0.027 0.000 1.206 133 Y CB 0.948 39.408 38.460 -0.000 0.000 1.195 133 Y HN -0.011 nan 8.280 nan 0.000 0.497 134 P HA 0.244 nan 4.420 nan 0.000 0.269 134 P C 0.140 177.447 177.300 0.011 0.000 1.209 134 P CA 0.169 63.256 63.100 -0.022 0.000 0.776 134 P CB 1.151 32.765 31.700 -0.145 0.000 0.876 135 G N 1.130 109.930 108.800 0.001 0.000 2.694 135 G HA2 0.416 4.371 3.960 -0.008 0.000 0.246 135 G HA3 0.416 4.371 3.960 -0.008 0.000 0.246 135 G C -1.206 173.680 174.900 -0.024 0.000 1.205 135 G CA -0.777 44.310 45.100 -0.022 0.000 0.891 135 G HN 0.581 nan 8.290 nan 0.000 0.515 136 K N -0.454 119.926 120.400 -0.032 0.000 2.219 136 K HA 0.556 4.871 4.320 -0.008 0.000 0.258 136 K C -0.696 175.855 176.600 -0.082 0.000 1.008 136 K CA -0.155 56.103 56.287 -0.049 0.000 0.928 136 K CB 1.198 33.670 32.500 -0.047 0.000 0.983 136 K HN 0.322 nan 8.250 nan 0.000 0.484 137 I N 1.992 122.495 120.570 -0.112 0.000 2.389 137 I HA 0.151 4.317 4.170 -0.008 0.000 0.288 137 I C -0.395 175.620 176.117 -0.169 0.000 0.999 137 I CA -0.783 60.408 61.300 -0.182 0.000 1.129 137 I CB 1.781 39.625 38.000 -0.260 0.000 1.288 137 I HN 0.623 nan 8.210 nan 0.000 0.444 138 E N 7.717 127.825 120.200 -0.153 0.000 2.130 138 E HA 0.484 4.829 4.350 -0.008 0.000 0.284 138 E C -0.847 175.688 176.600 -0.108 0.000 1.018 138 E CA -0.345 55.988 56.400 -0.113 0.000 0.817 138 E CB 1.490 31.148 29.700 -0.071 0.000 1.078 138 E HN 0.493 nan 8.360 nan 0.000 0.396 139 M N 1.318 120.874 119.600 -0.074 0.000 2.578 139 M HA 0.437 4.912 4.480 -0.008 0.000 0.321 139 M C -0.301 176.120 176.300 0.201 0.000 1.182 139 M CA -0.618 54.715 55.300 0.055 0.000 0.965 139 M CB 2.207 34.899 32.600 0.152 0.000 1.694 139 M HN 0.239 nan 8.290 nan 0.000 0.461 140 S N 0.793 116.671 115.700 0.296 0.000 2.540 140 S HA 0.741 5.207 4.470 -0.008 0.000 0.275 140 S C -1.361 173.396 174.600 0.262 0.000 1.123 140 S CA -0.768 57.632 58.200 0.334 0.000 0.907 140 S CB 2.351 65.666 63.200 0.192 0.000 1.081 140 S HN 0.458 nan 8.310 nan 0.000 0.476 141 V N 2.475 122.504 119.914 0.192 0.000 2.525 141 V HA 0.541 4.657 4.120 -0.008 0.000 0.299 141 V C -0.504 175.506 176.094 -0.140 0.000 1.034 141 V CA -0.574 61.623 62.300 -0.171 0.000 0.863 141 V CB 2.010 33.572 31.823 -0.435 0.000 0.999 141 V HN 0.895 nan 8.190 nan 0.000 0.423 142 T N 4.384 118.808 114.554 -0.217 0.000 2.770 142 T HA 0.480 4.825 4.350 -0.008 0.000 0.283 142 T C -0.545 174.026 174.700 -0.215 0.000 0.988 142 T CA -0.362 61.671 62.100 -0.111 0.000 0.957 142 T CB 0.293 69.165 68.868 0.007 0.000 0.930 142 T HN 0.570 nan 8.240 nan 0.000 0.443 143 H N 2.069 121.067 119.070 -0.120 0.000 2.467 143 H HA 0.601 5.152 4.556 -0.008 0.000 0.326 143 H C 0.190 175.462 175.328 -0.094 0.000 1.094 143 H CA -0.342 55.605 56.048 -0.168 0.000 1.253 143 H CB 1.604 30.868 29.762 -0.829 0.000 1.439 143 H HN 0.717 nan 8.280 nan 0.000 0.479 144 S N 2.861 118.724 115.700 0.273 0.000 2.599 144 S HA 0.644 5.109 4.470 -0.008 0.000 0.287 144 S C -1.226 173.654 174.600 0.466 0.000 1.105 144 S CA -0.849 57.506 58.200 0.258 0.000 0.899 144 S CB 2.444 65.734 63.200 0.151 0.000 1.100 144 S HN 0.347 nan 8.310 nan 0.000 0.482 145 F N 2.033 122.090 119.950 0.178 0.000 2.569 145 F HA 0.663 5.185 4.527 -0.008 0.000 0.312 145 F C -1.425 174.444 175.800 0.115 0.000 1.109 145 F CA -0.927 57.171 58.000 0.163 0.000 0.919 145 F CB 1.942 41.006 39.000 0.108 0.000 1.211 145 F HN 0.960 nan 8.300 nan 0.000 0.446 146 D N 2.003 122.152 120.400 -0.419 0.000 2.585 146 D HA 0.262 4.897 4.640 -0.008 0.000 0.254 146 D C -0.121 175.880 176.300 -0.498 0.000 1.067 146 D CA -0.494 53.303 54.000 -0.337 0.000 1.090 146 D CB 0.738 41.461 40.800 -0.127 0.000 1.408 146 D HN 0.336 nan 8.370 nan 0.000 0.554 147 D N -0.807 119.441 120.400 -0.254 0.000 2.371 147 D HA -0.039 4.596 4.640 -0.008 0.000 0.221 147 D C 0.051 176.258 176.300 -0.155 0.000 0.986 147 D CA 0.661 54.541 54.000 -0.200 0.000 0.899 147 D CB 0.064 40.803 40.800 -0.102 0.000 0.902 147 D HN 0.361 nan 8.370 nan 0.000 0.530 148 D N 0.586 120.901 120.400 -0.141 0.000 2.358 148 D HA 0.011 4.646 4.640 -0.008 0.000 0.224 148 D C 0.153 176.428 176.300 -0.042 0.000 1.123 148 D CA -0.113 53.848 54.000 -0.065 0.000 0.833 148 D CB 0.187 40.966 40.800 -0.034 0.000 0.946 148 D HN 0.003 nan 8.370 nan 0.000 0.505 149 N N 0.793 119.427 118.700 -0.109 0.000 2.776 149 N HA -0.180 4.556 4.740 -0.008 0.000 0.250 149 N C -0.445 175.306 175.510 0.402 0.000 1.112 149 N CA 0.689 53.826 53.050 0.144 0.000 0.733 149 N CB -1.271 37.359 38.487 0.240 0.000 1.097 149 N HN 0.387 nan 8.380 nan 0.000 0.558 150 K N 0.138 120.668 120.400 0.217 0.000 2.234 150 K HA 0.244 4.559 4.320 -0.008 0.000 0.277 150 K C -0.107 176.824 176.600 0.552 0.000 1.038 150 K CA -0.597 55.895 56.287 0.342 0.000 0.888 150 K CB 0.934 33.522 32.500 0.146 0.000 1.091 150 K HN 0.160 nan 8.250 nan 0.000 0.467 151 W N 5.875 127.410 121.300 0.391 0.000 2.314 151 W HA 0.305 4.960 4.660 -0.008 0.000 0.310 151 W C -0.927 175.742 176.519 0.250 0.000 1.075 151 W CA -1.054 56.449 57.345 0.263 0.000 1.253 151 W CB 0.622 29.960 29.460 -0.204 0.000 1.238 151 W HN 0.321 nan 8.180 nan 0.000 0.440 152 K N 7.220 127.739 120.400 0.198 0.000 2.259 152 K HA 0.571 4.886 4.320 -0.008 0.000 0.252 152 K C -1.210 175.361 176.600 -0.048 0.000 0.936 152 K CA -0.688 55.575 56.287 -0.041 0.000 0.810 152 K CB 1.221 33.743 32.500 0.037 0.000 1.143 152 K HN 0.619 nan 8.250 nan 0.000 0.427 153 I N 3.229 123.706 120.570 -0.156 0.000 2.418 153 I HA 0.234 4.399 4.170 -0.008 0.000 0.287 153 I C -0.912 175.109 176.117 -0.160 0.000 1.008 153 I CA -0.958 60.198 61.300 -0.239 0.000 1.104 153 I CB 1.518 39.345 38.000 -0.288 0.000 1.264 153 I HN 0.599 nan 8.210 nan 0.000 0.438 154 H N 6.112 124.987 119.070 -0.325 0.000 2.547 154 H HA 0.539 5.090 4.556 -0.008 0.000 0.342 154 H C -1.774 173.436 175.328 -0.197 0.000 1.048 154 H CA -0.542 55.423 56.048 -0.139 0.000 1.204 154 H CB 1.039 30.761 29.762 -0.067 0.000 1.493 154 H HN 0.328 nan 8.280 nan 0.000 0.511 155 Y N 2.298 122.320 120.300 -0.464 0.000 2.420 155 Y HA 0.479 5.025 4.550 -0.008 0.000 0.334 155 Y C 0.201 175.945 175.900 -0.260 0.000 1.094 155 Y CA -0.665 57.320 58.100 -0.192 0.000 1.126 155 Y CB 1.579 40.129 38.460 0.150 0.000 1.217 155 Y HN 0.555 nan 8.280 nan 0.000 0.462 156 E N 1.109 121.404 120.200 0.157 0.000 2.356 156 E HA 0.831 5.177 4.350 -0.008 0.000 0.275 156 E C -1.505 175.217 176.600 0.204 0.000 0.904 156 E CA -1.183 55.317 56.400 0.168 0.000 0.757 156 E CB 2.688 32.434 29.700 0.077 0.000 1.232 156 E HN 0.665 nan 8.360 nan 0.000 0.442 157 A N 2.259 125.158 122.820 0.131 0.000 2.594 157 A HA 0.798 5.113 4.320 -0.008 0.000 0.295 157 A C -1.532 175.973 177.584 -0.131 0.000 1.071 157 A CA -0.544 51.408 52.037 -0.142 0.000 0.685 157 A CB 1.149 19.720 19.000 -0.715 0.000 1.285 157 A HN 0.506 nan 8.150 nan 0.000 0.405 158 I N 0.742 121.206 120.570 -0.176 0.000 2.607 158 I HA 0.508 4.674 4.170 -0.008 0.000 0.290 158 I C -0.122 175.901 176.117 -0.157 0.000 1.129 158 I CA -0.458 60.769 61.300 -0.121 0.000 1.042 158 I CB 2.387 40.352 38.000 -0.058 0.000 1.242 158 I HN 0.558 nan 8.210 nan 0.000 0.421 159 S N 2.461 118.081 115.700 -0.133 0.000 2.532 159 S HA 0.363 4.829 4.470 -0.008 0.000 0.301 159 S C 0.070 174.630 174.600 -0.067 0.000 1.083 159 S CA -0.507 57.622 58.200 -0.118 0.000 1.025 159 S CB 1.481 64.603 63.200 -0.129 0.000 1.056 159 S HN 0.602 nan 8.310 nan 0.000 0.494 160 D N 2.146 122.514 120.400 -0.055 0.000 2.347 160 D HA 0.249 4.884 4.640 -0.008 0.000 0.213 160 D C -0.012 176.274 176.300 -0.023 0.000 0.985 160 D CA 1.010 54.991 54.000 -0.033 0.000 0.879 160 D CB 0.288 41.072 40.800 -0.026 0.000 0.919 160 D HN 0.416 nan 8.370 nan 0.000 0.526 161 K N 0.136 120.518 120.400 -0.029 0.000 2.509 161 K HA 0.211 4.526 4.320 -0.008 0.000 0.266 161 K C -1.272 175.310 176.600 -0.030 0.000 0.987 161 K CA -0.874 55.401 56.287 -0.020 0.000 0.868 161 K CB 2.066 34.556 32.500 -0.018 0.000 1.421 161 K HN -0.232 nan 8.250 nan 0.000 0.444 162 D N 1.409 121.795 120.400 -0.023 0.000 2.455 162 D HA 0.093 4.728 4.640 -0.008 0.000 0.241 162 D C 0.073 176.335 176.300 -0.063 0.000 1.138 162 D CA 0.919 54.903 54.000 -0.026 0.000 0.877 162 D CB 1.312 42.106 40.800 -0.010 0.000 1.187 162 D HN 0.401 nan 8.370 nan 0.000 0.451 163 T N -0.290 114.239 114.554 -0.042 0.000 2.612 163 T HA 0.553 4.898 4.350 -0.008 0.000 0.296 163 T C -1.537 173.180 174.700 0.028 0.000 1.148 163 T CA -0.521 61.556 62.100 -0.039 0.000 1.077 163 T CB 0.748 69.607 68.868 -0.014 0.000 1.591 163 T HN 0.153 nan 8.240 nan 0.000 0.479 164 V N 0.344 120.324 119.914 0.110 0.000 2.823 164 V HA 0.976 5.091 4.120 -0.008 0.000 0.312 164 V C -1.394 174.839 176.094 0.232 0.000 1.072 164 V CA -0.856 61.532 62.300 0.147 0.000 0.937 164 V CB 1.583 33.485 31.823 0.132 0.000 1.013 164 V HN 0.793 nan 8.190 nan 0.000 0.430 165 F N 3.168 123.073 119.950 -0.074 0.000 2.651 165 F HA 0.707 5.229 4.527 -0.009 0.000 0.329 165 F C -0.711 174.925 175.800 -0.273 0.000 1.186 165 F CA -0.369 57.493 58.000 -0.229 0.000 1.046 165 F CB 2.059 40.841 39.000 -0.362 0.000 1.296 165 F HN 0.782 nan 8.300 nan 0.000 0.497 166 N N 6.481 124.762 118.700 -0.698 0.000 2.926 166 N HA 0.287 5.022 4.740 -0.008 0.000 0.201 166 N C -3.263 171.939 175.510 -0.513 0.000 1.419 166 N CA -1.139 51.644 53.050 -0.445 0.000 0.838 166 N CB 1.524 39.917 38.487 -0.156 0.000 1.534 166 N HN 0.146 nan 8.380 nan 0.000 0.569 167 P HA 0.361 nan 4.420 nan 0.000 0.277 167 P C -0.370 176.667 177.300 -0.438 0.000 1.271 167 P CA -0.093 62.661 63.100 -0.577 0.000 0.795 167 P CB 1.480 32.808 31.700 -0.619 0.000 1.101 168 T N -2.146 112.251 114.554 -0.262 0.000 2.769 168 T HA 0.619 4.965 4.350 -0.008 0.000 0.306 168 T C -1.088 173.650 174.700 0.063 0.000 1.400 168 T CA -0.622 61.399 62.100 -0.132 0.000 1.007 168 T CB 0.846 69.663 68.868 -0.085 0.000 1.392 168 T HN 0.484 nan 8.240 nan 0.000 0.500 169 G N 1.008 109.919 108.800 0.184 0.000 2.372 169 G HA2 0.415 4.371 3.960 -0.008 0.000 0.323 169 G HA3 0.415 4.371 3.960 -0.008 0.000 0.323 169 G C -0.151 174.833 174.900 0.139 0.000 1.152 169 G CA -0.425 44.818 45.100 0.239 0.000 0.906 169 G HN 0.729 nan 8.290 nan 0.000 0.460 170 N N 2.332 121.080 118.700 0.081 0.000 2.558 170 N HA 0.087 4.822 4.740 -0.008 0.000 0.281 170 N C 0.313 175.813 175.510 -0.016 0.000 1.219 170 N CA -0.311 52.736 53.050 -0.005 0.000 0.942 170 N CB 0.797 39.261 38.487 -0.039 0.000 1.241 170 N HN 0.291 nan 8.380 nan 0.000 0.511 171 V N 1.601 121.519 119.914 0.007 0.000 2.843 171 V HA 0.046 4.161 4.120 -0.008 0.000 0.305 171 V C -0.891 175.063 176.094 -0.233 0.000 1.065 171 V CA 0.272 62.521 62.300 -0.085 0.000 1.116 171 V CB 0.292 32.021 31.823 -0.158 0.000 0.968 171 V HN 0.159 nan 8.190 nan 0.000 0.487 172 Y N 5.853 126.039 120.300 -0.189 0.000 2.335 172 Y HA 0.541 5.086 4.550 -0.008 0.000 0.338 172 Y C -0.070 175.673 175.900 -0.262 0.000 0.977 172 Y CA -0.316 57.703 58.100 -0.136 0.000 1.114 172 Y CB 1.510 39.919 38.460 -0.085 0.000 1.182 172 Y HN 0.579 nan 8.280 nan 0.000 0.463 173 F N 2.316 122.371 119.950 0.176 0.000 2.403 173 F HA 0.423 4.945 4.527 -0.008 0.000 0.326 173 F C 0.347 176.208 175.800 0.103 0.000 1.081 173 F CA -0.500 57.600 58.000 0.167 0.000 1.041 173 F CB 1.172 40.311 39.000 0.233 0.000 1.234 173 F HN 0.431 nan 8.300 nan 0.000 0.503 174 N N 2.668 121.572 118.700 0.340 0.000 2.932 174 N HA 0.117 4.852 4.740 -0.008 0.000 0.242 174 N C -0.255 175.447 175.510 0.319 0.000 1.351 174 N CA -0.061 53.146 53.050 0.261 0.000 0.785 174 N CB 0.520 39.063 38.487 0.094 0.000 1.501 174 N HN 0.615 nan 8.380 nan 0.000 0.584 175 L N 0.967 122.484 121.223 0.491 0.000 2.549 175 L HA 0.014 4.350 4.340 -0.008 0.000 0.229 175 L C 1.495 178.411 176.870 0.077 0.000 1.158 175 L CA 0.419 55.365 54.840 0.176 0.000 0.842 175 L CB -0.165 41.865 42.059 -0.049 0.000 0.952 175 L HN 0.362 nan 8.230 nan 0.000 0.452 176 N N 0.873 119.673 118.700 0.167 0.000 2.396 176 N HA -0.069 4.666 4.740 -0.008 0.000 0.180 176 N C 1.593 177.151 175.510 0.081 0.000 1.028 176 N CA 1.128 54.239 53.050 0.102 0.000 0.893 176 N CB 0.154 38.727 38.487 0.144 0.000 0.967 176 N HN 0.426 nan 8.380 nan 0.000 0.440 177 G N 1.020 109.885 108.800 0.108 0.000 2.153 177 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.252 177 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.252 177 G C -0.426 174.559 174.900 0.141 0.000 0.994 177 G CA 0.524 45.696 45.100 0.120 0.000 0.698 177 G HN 0.501 nan 8.290 nan 0.000 0.521 178 D N -1.384 119.083 120.400 0.111 0.000 2.931 178 D HA 0.598 5.233 4.640 -0.008 0.000 0.215 178 D C 0.901 177.230 176.300 0.048 0.000 1.297 178 D CA 0.377 54.438 54.000 0.101 0.000 0.892 178 D CB 0.915 41.766 40.800 0.084 0.000 1.642 178 D HN 0.521 nan 8.370 nan 0.000 0.560 179 A N 2.415 125.238 122.820 0.005 0.000 2.121 179 A HA -0.072 4.243 4.320 -0.008 0.000 0.218 179 A C 1.751 179.324 177.584 -0.018 0.000 1.154 179 A CA 1.693 53.680 52.037 -0.083 0.000 0.679 179 A CB -0.333 18.549 19.000 -0.197 0.000 0.795 179 A HN 0.574 nan 8.150 nan 0.000 0.458 180 S N -0.648 115.069 115.700 0.028 0.000 2.603 180 S HA 0.088 4.553 4.470 -0.008 0.000 0.220 180 S C 0.222 174.843 174.600 0.035 0.000 0.967 180 S CA -0.046 58.175 58.200 0.036 0.000 0.920 180 S CB -0.139 63.089 63.200 0.046 0.000 0.773 180 S HN 0.584 nan 8.310 nan 0.000 0.529 181 E N 1.931 122.154 120.200 0.038 0.000 2.165 181 E HA 0.384 4.729 4.350 -0.008 0.000 0.266 181 E C -0.761 175.874 176.600 0.059 0.000 0.889 181 E CA -0.459 55.974 56.400 0.055 0.000 0.756 181 E CB 1.755 31.499 29.700 0.073 0.000 1.131 181 E HN 0.271 nan 8.360 nan 0.000 0.411 182 S N 1.492 117.229 115.700 0.063 0.000 2.566 182 S HA -0.032 4.433 4.470 -0.008 0.000 0.280 182 S C 1.169 175.826 174.600 0.095 0.000 1.343 182 S CA -0.385 57.856 58.200 0.069 0.000 1.036 182 S CB 0.747 63.996 63.200 0.082 0.000 0.866 182 S HN 0.470 nan 8.310 nan 0.000 0.526 183 V N 2.448 122.379 119.914 0.029 0.000 3.623 183 V HA 0.141 4.256 4.120 -0.008 0.000 0.271 183 V C 1.830 177.953 176.094 0.048 0.000 1.248 183 V CA 1.119 63.315 62.300 -0.175 0.000 1.156 183 V CB -1.243 30.269 31.823 -0.519 0.000 0.870 183 V HN 0.989 nan 8.190 nan 0.000 0.453 184 E N 3.175 123.514 120.200 0.232 0.000 2.273 184 E HA -0.307 4.038 4.350 -0.008 0.000 0.198 184 E C 1.532 178.244 176.600 0.186 0.000 1.002 184 E CA 1.864 58.434 56.400 0.283 0.000 0.828 184 E CB -0.618 29.291 29.700 0.349 0.000 0.747 184 E HN 0.797 nan 8.360 nan 0.000 0.491 185 N N 0.471 119.307 118.700 0.226 0.000 2.398 185 N HA -0.056 4.679 4.740 -0.008 0.000 0.188 185 N C -0.276 175.362 175.510 0.213 0.000 1.122 185 N CA 0.240 53.402 53.050 0.187 0.000 0.866 185 N CB -0.321 38.256 38.487 0.150 0.000 0.970 185 N HN 0.188 nan 8.380 nan 0.000 0.462 186 H N -0.090 118.988 119.070 0.013 0.000 2.505 186 H HA 0.641 5.192 4.556 -0.008 0.000 0.355 186 H C 0.688 175.993 175.328 -0.038 0.000 1.179 186 H CA -0.513 55.528 56.048 -0.012 0.000 1.343 186 H CB 0.772 30.525 29.762 -0.016 0.000 1.501 186 H HN 0.212 nan 8.280 nan 0.000 0.569 187 G N 0.533 109.388 108.800 0.092 0.000 2.371 187 G HA2 0.479 4.434 3.960 -0.008 0.000 0.326 187 G HA3 0.479 4.434 3.960 -0.008 0.000 0.326 187 G C -1.262 173.630 174.900 -0.013 0.000 1.127 187 G CA -0.470 44.648 45.100 0.031 0.000 0.885 187 G HN 0.496 nan 8.290 nan 0.000 0.477 188 L N 1.472 122.657 121.223 -0.064 0.000 2.386 188 L HA 0.778 5.113 4.340 -0.008 0.000 0.271 188 L C -0.251 176.570 176.870 -0.083 0.000 0.993 188 L CA -0.933 53.799 54.840 -0.181 0.000 0.819 188 L CB 2.024 43.751 42.059 -0.554 0.000 1.294 188 L HN 0.533 nan 8.230 nan 0.000 0.414 189 R N 4.083 124.528 120.500 -0.091 0.000 2.670 189 R HA 0.822 5.158 4.340 -0.008 0.000 0.289 189 R C -2.086 174.169 176.300 -0.075 0.000 0.965 189 R CA -0.880 55.204 56.100 -0.027 0.000 0.899 189 R CB 1.793 32.066 30.300 -0.045 0.000 1.173 189 R HN 0.717 nan 8.270 nan 0.000 0.456 190 L N 2.684 123.899 121.223 -0.013 0.000 2.614 190 L HA 0.426 4.761 4.340 -0.008 0.000 0.264 190 L C -1.068 175.805 176.870 0.004 0.000 0.940 190 L CA 0.010 54.821 54.840 -0.048 0.000 0.903 190 L CB 1.985 43.974 42.059 -0.115 0.000 1.306 190 L HN 0.745 nan 8.230 nan 0.000 0.410 191 A N 4.373 127.184 122.820 -0.015 0.000 3.004 191 A HA 0.722 5.037 4.320 -0.008 0.000 0.252 191 A C 0.354 177.967 177.584 0.050 0.000 1.802 191 A CA 0.527 52.568 52.037 0.007 0.000 1.424 191 A CB -1.088 17.900 19.000 -0.020 0.000 1.005 191 A HN 1.134 nan 8.150 nan 0.000 0.631 192 A N -0.516 122.359 122.820 0.092 0.000 2.398 192 A HA 0.648 4.964 4.320 -0.008 0.000 0.301 192 A C 0.568 178.245 177.584 0.155 0.000 1.041 192 A CA -0.253 51.878 52.037 0.157 0.000 0.711 192 A CB 1.122 20.291 19.000 0.282 0.000 1.240 192 A HN 0.332 nan 8.150 nan 0.000 0.420 193 S N 0.621 116.394 115.700 0.122 0.000 2.523 193 S HA 0.226 4.691 4.470 -0.008 0.000 0.217 193 S C 0.624 175.281 174.600 0.095 0.000 0.996 193 S CA 0.242 58.493 58.200 0.085 0.000 0.921 193 S CB 0.121 63.353 63.200 0.053 0.000 0.829 193 S HN 0.710 nan 8.310 nan 0.000 0.495 194 R N 0.326 120.909 120.500 0.138 0.000 2.808 194 R HA 0.697 5.032 4.340 -0.008 0.000 0.272 194 R C -1.030 175.389 176.300 0.198 0.000 0.995 194 R CA -0.766 55.423 56.100 0.148 0.000 0.917 194 R CB 1.743 32.110 30.300 0.112 0.000 1.217 194 R HN 0.306 nan 8.270 nan 0.000 0.471 195 F N -1.796 118.068 119.950 -0.144 0.000 2.664 195 F HA 0.766 5.288 4.527 -0.007 0.000 0.317 195 F C -1.392 174.295 175.800 -0.187 0.000 1.108 195 F CA -1.434 56.373 58.000 -0.320 0.000 0.957 195 F CB 1.430 39.966 39.000 -0.774 0.000 1.365 195 F HN 0.123 nan 8.300 nan 0.000 0.475 196 V N 3.519 123.087 119.914 -0.577 0.000 2.311 196 V HA 0.361 4.477 4.120 -0.008 0.000 0.275 196 V C -2.167 173.475 176.094 -0.754 0.000 1.022 196 V CA -1.798 60.186 62.300 -0.528 0.000 0.830 196 V CB 0.814 32.486 31.823 -0.252 0.000 1.012 196 V HN 0.526 nan 8.190 nan 0.000 0.452 197 P HA 0.284 nan 4.420 nan 0.000 0.274 197 P C -0.674 176.494 177.300 -0.220 0.000 1.231 197 P CA -0.232 62.540 63.100 -0.546 0.000 0.790 197 P CB 1.170 32.658 31.700 -0.352 0.000 0.951 198 L N 2.137 123.304 121.223 -0.094 0.000 2.343 198 L HA 0.312 4.647 4.340 -0.008 0.000 0.275 198 L C 2.076 178.918 176.870 -0.047 0.000 1.056 198 L CA -0.623 54.160 54.840 -0.096 0.000 0.804 198 L CB 1.054 43.037 42.059 -0.127 0.000 1.203 198 L HN 0.468 nan 8.230 nan 0.000 0.440 199 K N 0.776 121.145 120.400 -0.051 0.000 2.026 199 K HA -0.124 4.191 4.320 -0.008 0.000 0.208 199 K C -0.136 176.458 176.600 -0.010 0.000 1.048 199 K CA 1.846 58.116 56.287 -0.029 0.000 0.929 199 K CB 0.284 32.764 32.500 -0.033 0.000 0.713 199 K HN 0.924 nan 8.250 nan 0.000 0.439 200 D N -2.985 117.407 120.400 -0.013 0.000 3.182 200 D HA -0.094 4.541 4.640 -0.008 0.000 0.352 200 D C 0.312 176.611 176.300 -0.003 0.000 1.421 200 D CA -0.538 53.463 54.000 0.002 0.000 0.912 200 D CB -0.108 40.693 40.800 0.002 0.000 1.461 200 D HN -0.110 nan 8.370 nan 0.000 0.548 201 Q N -0.024 119.781 119.800 0.008 0.000 2.443 201 Q HA -0.093 4.243 4.340 -0.008 0.000 0.213 201 Q C 1.414 177.411 176.000 -0.005 0.000 0.982 201 Q CA 2.471 58.280 55.803 0.010 0.000 0.894 201 Q CB -1.931 26.823 28.738 0.026 0.000 0.947 201 Q HN 0.706 nan 8.270 nan 0.000 0.480 202 T N -2.419 112.125 114.554 -0.016 0.000 3.055 202 T HA 0.047 4.392 4.350 -0.008 0.000 0.265 202 T C 0.177 174.846 174.700 -0.053 0.000 1.111 202 T CA 0.592 62.675 62.100 -0.027 0.000 1.118 202 T CB -0.212 68.641 68.868 -0.025 0.000 0.909 202 T HN 0.507 nan 8.240 nan 0.000 0.501 203 E N 0.450 120.613 120.200 -0.061 0.000 3.070 203 E HA -0.168 4.177 4.350 -0.008 0.000 0.285 203 E C 0.170 176.704 176.600 -0.109 0.000 0.972 203 E CA 0.587 56.927 56.400 -0.100 0.000 0.915 203 E CB -2.327 27.297 29.700 -0.126 0.000 1.466 203 E HN 0.912 nan 8.360 nan 0.000 0.432 204 I N -2.133 118.388 120.570 -0.082 0.000 2.886 204 I HA 0.359 4.524 4.170 -0.008 0.000 0.299 204 I C 1.220 177.286 176.117 -0.086 0.000 1.044 204 I CA -1.257 59.995 61.300 -0.080 0.000 1.310 204 I CB 0.571 38.536 38.000 -0.058 0.000 1.441 204 I HN -0.107 nan 8.210 nan 0.000 0.578 205 V N 1.919 121.782 119.914 -0.086 0.000 2.843 205 V HA 0.200 4.315 4.120 -0.008 0.000 0.305 205 V C 1.420 177.469 176.094 -0.075 0.000 1.065 205 V CA -0.219 62.025 62.300 -0.093 0.000 1.116 205 V CB 0.888 32.654 31.823 -0.096 0.000 0.968 205 V HN 0.999 nan 8.190 nan 0.000 0.487 206 R N 2.633 123.084 120.500 -0.083 0.000 2.090 206 R HA 0.197 4.532 4.340 -0.008 0.000 0.228 206 R C 1.610 177.878 176.300 -0.052 0.000 1.110 206 R CA 1.715 57.778 56.100 -0.062 0.000 0.973 206 R CB -0.204 30.056 30.300 -0.067 0.000 0.869 206 R HN 1.356 nan 8.270 nan 0.000 0.440 207 G N -0.154 108.610 108.800 -0.061 0.000 2.551 207 G HA2 -0.171 3.785 3.960 -0.008 0.000 0.186 207 G HA3 -0.171 3.785 3.960 -0.008 0.000 0.186 207 G C -0.746 174.127 174.900 -0.044 0.000 1.002 207 G CA 0.048 45.121 45.100 -0.045 0.000 0.723 207 G HN 0.522 nan 8.290 nan 0.000 0.481 208 D N 0.179 120.544 120.400 -0.057 0.000 2.450 208 D HA 0.682 5.317 4.640 -0.008 0.000 0.238 208 D C -0.322 175.934 176.300 -0.073 0.000 1.020 208 D CA -0.914 53.056 54.000 -0.049 0.000 1.010 208 D CB 1.746 42.526 40.800 -0.032 0.000 1.342 208 D HN 0.238 nan 8.370 nan 0.000 0.530 209 I N 0.242 120.787 120.570 -0.042 0.000 2.433 209 I HA 0.340 4.505 4.170 -0.008 0.000 0.292 209 I C -0.609 175.516 176.117 0.013 0.000 1.001 209 I CA -1.055 60.225 61.300 -0.033 0.000 1.119 209 I CB 2.070 40.063 38.000 -0.011 0.000 1.289 209 I HN 0.065 nan 8.210 nan 0.000 0.438 210 V N 4.758 124.711 119.914 0.065 0.000 2.604 210 V HA 0.276 4.391 4.120 -0.008 0.000 0.305 210 V C -0.263 175.938 176.094 0.179 0.000 1.043 210 V CA -0.752 61.636 62.300 0.146 0.000 0.888 210 V CB 2.190 34.157 31.823 0.239 0.000 0.995 210 V HN 0.670 nan 8.190 nan 0.000 0.429 211 D N 3.069 123.528 120.400 0.099 0.000 2.351 211 D HA 0.229 4.864 4.640 -0.008 0.000 0.251 211 D C 0.590 176.901 176.300 0.018 0.000 1.137 211 D CA -0.151 53.885 54.000 0.060 0.000 0.879 211 D CB 1.591 42.411 40.800 0.033 0.000 1.181 211 D HN 0.582 nan 8.370 nan 0.000 0.448 212 I N 0.288 120.842 120.570 -0.027 0.000 4.018 212 I HA 0.230 4.395 4.170 -0.008 0.000 0.337 212 I C 0.602 176.662 176.117 -0.096 0.000 1.327 212 I CA -0.598 60.627 61.300 -0.126 0.000 1.100 212 I CB 0.007 37.866 38.000 -0.235 0.000 1.025 212 I HN -0.033 nan 8.210 nan 0.000 0.396 213 K N 3.209 123.579 120.400 -0.050 0.000 2.511 213 K HA 0.017 4.332 4.320 -0.008 0.000 0.280 213 K C 0.204 176.762 176.600 -0.069 0.000 1.008 213 K CA 0.600 56.856 56.287 -0.051 0.000 1.050 213 K CB -0.090 32.394 32.500 -0.027 0.000 0.889 213 K HN 0.330 nan 8.250 nan 0.000 0.484 214 N N 0.468 119.116 118.700 -0.087 0.000 2.741 214 N HA -0.177 4.558 4.740 -0.008 0.000 0.250 214 N C -0.240 175.206 175.510 -0.107 0.000 1.115 214 N CA 1.604 54.599 53.050 -0.091 0.000 0.724 214 N CB -1.480 36.969 38.487 -0.063 0.000 1.090 214 N HN 0.847 nan 8.380 nan 0.000 0.558 215 T N -4.155 110.313 114.554 -0.144 0.000 2.841 215 T HA 0.414 4.760 4.350 -0.008 0.000 0.276 215 T C 0.764 175.335 174.700 -0.215 0.000 1.003 215 T CA -0.570 61.436 62.100 -0.157 0.000 0.995 215 T CB 1.651 70.418 68.868 -0.169 0.000 1.260 215 T HN -0.228 nan 8.240 nan 0.000 0.581 216 D N -0.030 120.250 120.400 -0.200 0.000 2.310 216 D HA 0.047 4.682 4.640 -0.008 0.000 0.212 216 D C 1.364 177.445 176.300 -0.365 0.000 0.965 216 D CA 0.730 54.588 54.000 -0.237 0.000 0.879 216 D CB -0.087 40.633 40.800 -0.134 0.000 0.921 216 D HN 0.429 nan 8.370 nan 0.000 0.510 217 L N 0.402 121.431 121.223 -0.324 0.000 2.741 217 L HA 0.133 4.468 4.340 -0.008 0.000 0.237 217 L C 0.364 177.046 176.870 -0.313 0.000 1.178 217 L CA -0.260 54.422 54.840 -0.264 0.000 0.973 217 L CB 0.263 42.211 42.059 -0.185 0.000 1.255 217 L HN -0.225 nan 8.230 nan 0.000 0.498 218 D N 0.013 120.134 120.400 -0.466 0.000 2.347 218 D HA 0.124 4.759 4.640 -0.008 0.000 0.235 218 D C -0.023 175.986 176.300 -0.484 0.000 1.149 218 D CA -0.166 53.648 54.000 -0.311 0.000 0.850 218 D CB 0.666 41.341 40.800 -0.208 0.000 1.061 218 D HN 0.006 nan 8.370 nan 0.000 0.487 219 F N 2.314 122.208 119.950 -0.093 0.000 2.735 219 F HA 0.317 4.839 4.527 -0.008 0.000 0.304 219 F C 2.001 177.748 175.800 -0.087 0.000 1.119 219 F CA -0.521 57.413 58.000 -0.110 0.000 1.280 219 F CB 0.391 39.293 39.000 -0.164 0.000 0.994 219 F HN 0.241 nan 8.300 nan 0.000 0.520 220 R N 0.066 120.590 120.500 0.039 0.000 2.159 220 R HA -0.106 4.229 4.340 -0.008 0.000 0.237 220 R C 0.834 177.139 176.300 0.008 0.000 1.131 220 R CA 1.056 57.168 56.100 0.021 0.000 0.982 220 R CB 0.029 30.330 30.300 0.002 0.000 0.868 220 R HN 0.301 nan 8.270 nan 0.000 0.453 221 Q N 0.663 120.461 119.800 -0.002 0.000 2.331 221 Q HA 0.093 4.429 4.340 -0.008 0.000 0.267 221 Q C -1.105 174.907 176.000 0.020 0.000 1.006 221 Q CA -0.392 55.406 55.803 -0.008 0.000 0.818 221 Q CB 1.924 30.642 28.738 -0.032 0.000 1.276 221 Q HN 0.101 nan 8.270 nan 0.000 0.450 222 E N 3.258 123.472 120.200 0.023 0.000 2.604 222 E HA -0.114 4.231 4.350 -0.008 0.000 0.267 222 E C -0.916 175.724 176.600 0.066 0.000 0.970 222 E CA 0.837 57.267 56.400 0.050 0.000 0.956 222 E CB 0.528 30.235 29.700 0.012 0.000 0.939 222 E HN 0.477 nan 8.360 nan 0.000 0.465 223 K N 3.179 123.665 120.400 0.144 0.000 2.568 223 K HA 0.197 4.512 4.320 -0.008 0.000 0.273 223 K C -1.163 175.536 176.600 0.165 0.000 0.951 223 K CA -0.884 55.480 56.287 0.127 0.000 0.854 223 K CB 1.192 33.705 32.500 0.023 0.000 1.424 223 K HN 0.469 nan 8.250 nan 0.000 0.427 224 Q N 1.961 121.817 119.800 0.093 0.000 2.314 224 Q HA 0.164 4.499 4.340 -0.008 0.000 0.258 224 Q C 0.941 176.980 176.000 0.065 0.000 0.954 224 Q CA -0.173 55.672 55.803 0.069 0.000 0.890 224 Q CB 1.139 29.906 28.738 0.048 0.000 1.210 224 Q HN 0.616 nan 8.270 nan 0.000 0.410 225 L N 1.571 122.775 121.223 -0.032 0.000 2.187 225 L HA -0.253 4.082 4.340 -0.008 0.000 0.213 225 L C 2.336 179.040 176.870 -0.277 0.000 1.100 225 L CA 1.344 56.029 54.840 -0.258 0.000 0.765 225 L CB -0.387 41.398 42.059 -0.457 0.000 0.904 225 L HN 0.721 nan 8.230 nan 0.000 0.437 226 S N -0.754 114.936 115.700 -0.017 0.000 2.400 226 S HA -0.221 4.244 4.470 -0.008 0.000 0.232 226 S C 1.562 176.206 174.600 0.074 0.000 1.025 226 S CA 1.493 59.764 58.200 0.118 0.000 0.993 226 S CB -0.744 62.535 63.200 0.131 0.000 0.808 226 S HN 0.534 nan 8.310 nan 0.000 0.478 227 N N 2.292 121.000 118.700 0.013 0.000 2.025 227 N HA -0.109 4.626 4.740 -0.008 0.000 0.194 227 N C 2.152 177.654 175.510 -0.013 0.000 1.044 227 N CA 1.321 54.368 53.050 -0.005 0.000 0.851 227 N CB -0.476 37.978 38.487 -0.055 0.000 1.036 227 N HN 0.577 nan 8.380 nan 0.000 0.422 228 A N 1.220 124.007 122.820 -0.056 0.000 1.908 228 A HA -0.120 4.195 4.320 -0.008 0.000 0.218 228 A C 1.934 179.556 177.584 0.063 0.000 1.181 228 A CA 1.202 53.214 52.037 -0.041 0.000 0.627 228 A CB -1.080 17.916 19.000 -0.006 0.000 0.818 228 A HN 0.307 nan 8.150 nan 0.000 0.445 229 F N 0.054 120.031 119.950 0.044 0.000 2.269 229 F HA -0.153 4.369 4.527 -0.008 0.000 0.301 229 F C 1.735 177.589 175.800 0.091 0.000 1.082 229 F CA 0.672 58.705 58.000 0.055 0.000 1.360 229 F CB -0.020 39.008 39.000 0.046 0.000 1.041 229 F HN 0.263 nan 8.300 nan 0.000 0.512 230 N N -0.100 118.746 118.700 0.243 0.000 2.270 230 N HA -0.012 4.723 4.740 -0.008 0.000 0.198 230 N C 0.502 176.077 175.510 0.109 0.000 1.117 230 N CA 0.112 53.260 53.050 0.162 0.000 0.845 230 N CB 0.268 38.827 38.487 0.119 0.000 0.980 230 N HN -0.006 nan 8.380 nan 0.000 0.486 231 S N 1.583 117.345 115.700 0.103 0.000 2.584 231 S HA 0.039 4.504 4.470 -0.008 0.000 0.270 231 S C 1.010 175.652 174.600 0.070 0.000 1.346 231 S CA -0.315 57.921 58.200 0.060 0.000 1.018 231 S CB 0.474 63.695 63.200 0.035 0.000 0.899 231 S HN 0.422 nan 8.310 nan 0.000 0.542 232 N N 2.822 121.549 118.700 0.045 0.000 2.214 232 N HA 0.174 4.909 4.740 -0.008 0.000 0.214 232 N C -0.112 175.426 175.510 0.045 0.000 1.132 232 N CA -0.154 52.925 53.050 0.048 0.000 0.856 232 N CB -0.320 38.189 38.487 0.036 0.000 1.020 232 N HN 0.508 nan 8.380 nan 0.000 0.509 233 M N 1.040 120.663 119.600 0.039 0.000 2.251 233 M HA -0.033 4.442 4.480 -0.008 0.000 0.343 233 M C 1.464 177.807 176.300 0.070 0.000 1.245 233 M CA 0.077 55.400 55.300 0.038 0.000 1.061 233 M CB 0.692 33.299 32.600 0.012 0.000 1.723 233 M HN 0.296 nan 8.290 nan 0.000 0.449 234 E N 1.597 121.841 120.200 0.073 0.000 2.204 234 E HA -0.242 4.103 4.350 -0.008 0.000 0.195 234 E C 1.297 177.973 176.600 0.127 0.000 0.990 234 E CA 1.442 57.895 56.400 0.089 0.000 0.821 234 E CB -0.111 29.633 29.700 0.073 0.000 0.750 234 E HN 0.619 nan 8.360 nan 0.000 0.477 235 Q N 0.381 120.275 119.800 0.157 0.000 2.119 235 Q HA -0.048 4.287 4.340 -0.008 0.000 0.201 235 Q C 2.413 178.575 176.000 0.268 0.000 0.972 235 Q CA 1.436 57.382 55.803 0.239 0.000 0.847 235 Q CB -0.138 28.783 28.738 0.305 0.000 0.903 235 Q HN 0.362 nan 8.270 nan 0.000 0.433 236 V N 1.036 121.065 119.914 0.192 0.000 2.379 236 V HA -0.239 3.876 4.120 -0.008 0.000 0.245 236 V C 2.298 178.521 176.094 0.215 0.000 1.044 236 V CA 1.606 64.038 62.300 0.220 0.000 1.036 236 V CB -0.433 31.494 31.823 0.174 0.000 0.664 236 V HN 0.366 nan 8.190 nan 0.000 0.453 237 Q N -0.810 119.088 119.800 0.163 0.000 2.167 237 Q HA -0.200 4.136 4.340 -0.008 0.000 0.202 237 Q C 2.239 178.320 176.000 0.135 0.000 0.970 237 Q CA 1.431 57.316 55.803 0.136 0.000 0.855 237 Q CB -0.255 28.543 28.738 0.100 0.000 0.911 237 Q HN 0.518 nan 8.270 nan 0.000 0.438 238 L N 0.406 121.718 121.223 0.148 0.000 2.012 238 L HA -0.155 4.180 4.340 -0.008 0.000 0.210 238 L C 2.014 178.966 176.870 0.136 0.000 1.073 238 L CA 1.785 56.704 54.840 0.131 0.000 0.748 238 L CB -0.337 41.808 42.059 0.142 0.000 0.891 238 L HN 0.202 nan 8.230 nan 0.000 0.431 239 V N -4.833 115.193 119.914 0.187 0.000 3.660 239 V HA 0.252 4.367 4.120 -0.008 0.000 0.276 239 V C 0.871 177.096 176.094 0.218 0.000 1.317 239 V CA 0.210 62.623 62.300 0.188 0.000 1.097 239 V CB -0.725 31.215 31.823 0.195 0.000 0.863 239 V HN 0.540 nan 8.190 nan 0.000 0.438 240 K N 0.725 121.261 120.400 0.226 0.000 3.161 240 K HA -0.058 4.257 4.320 -0.008 0.000 0.270 240 K C 0.495 177.320 176.600 0.375 0.000 1.115 240 K CA 0.407 56.851 56.287 0.261 0.000 0.789 240 K CB -1.950 30.675 32.500 0.209 0.000 1.256 240 K HN 1.262 nan 8.250 nan 0.000 0.492 241 G N -0.416 108.598 108.800 0.355 0.000 2.470 241 G HA2 0.264 4.220 3.960 -0.008 0.000 0.145 241 G HA3 0.264 4.220 3.960 -0.008 0.000 0.145 241 G C -1.492 173.637 174.900 0.381 0.000 1.223 241 G CA -0.625 44.698 45.100 0.372 0.000 1.058 241 G HN 0.094 nan 8.290 nan 0.000 0.469 242 I N 0.737 121.511 120.570 0.339 0.000 2.569 242 I HA 0.635 4.801 4.170 -0.008 0.000 0.296 242 I C -1.222 175.151 176.117 0.427 0.000 1.028 242 I CA -0.471 61.088 61.300 0.431 0.000 1.082 242 I CB 2.394 40.586 38.000 0.320 0.000 1.264 242 I HN 0.414 nan 8.210 nan 0.000 0.429 243 D N 3.720 124.429 120.400 0.515 0.000 3.407 243 D HA 0.280 4.915 4.640 -0.008 0.000 0.291 243 D C -1.124 175.107 176.300 -0.115 0.000 1.309 243 D CA -0.318 53.828 54.000 0.244 0.000 0.747 243 D CB 0.215 41.123 40.800 0.179 0.000 1.343 243 D HN 0.550 nan 8.370 nan 0.000 0.631 244 H N -0.960 118.250 119.070 0.232 0.000 3.016 244 H HA 0.548 5.099 4.556 -0.008 0.000 0.362 244 H C -2.522 172.884 175.328 0.130 0.000 1.233 244 H CA -1.543 54.567 56.048 0.104 0.000 1.124 244 H CB 2.067 31.882 29.762 0.089 0.000 1.850 244 H HN -0.089 nan 8.280 nan 0.000 0.549 245 P HA 0.179 nan 4.420 nan 0.000 0.287 245 P C -1.030 176.265 177.300 -0.008 0.000 1.281 245 P CA -0.173 62.990 63.100 0.105 0.000 0.781 245 P CB 0.352 32.062 31.700 0.017 0.000 0.903 246 F N 2.450 122.509 119.950 0.181 0.000 2.420 246 F HA 0.371 4.893 4.527 -0.008 0.000 0.342 246 F C 0.539 176.417 175.800 0.129 0.000 1.113 246 F CA -0.658 57.457 58.000 0.191 0.000 1.059 246 F CB 0.980 40.080 39.000 0.167 0.000 1.128 246 F HN 0.005 nan 8.300 nan 0.000 0.475 247 L N 5.015 126.372 121.223 0.222 0.000 2.260 247 L HA 0.352 4.687 4.340 -0.008 0.000 0.289 247 L C -0.315 176.644 176.870 0.149 0.000 1.057 247 L CA -0.514 54.415 54.840 0.148 0.000 0.811 247 L CB 0.435 42.550 42.059 0.092 0.000 1.184 247 L HN 0.438 nan 8.230 nan 0.000 0.429 248 L N 3.191 124.485 121.223 0.119 0.000 2.453 248 L HA 0.043 4.378 4.340 -0.008 0.000 0.272 248 L C 0.993 177.903 176.870 0.067 0.000 1.182 248 L CA -0.277 54.617 54.840 0.090 0.000 0.858 248 L CB 0.591 42.687 42.059 0.061 0.000 1.120 248 L HN 0.624 nan 8.230 nan 0.000 0.474 249 D N 1.052 121.487 120.400 0.057 0.000 2.123 249 D HA -0.069 4.566 4.640 -0.008 0.000 0.200 249 D C 0.387 176.706 176.300 0.032 0.000 0.976 249 D CA 1.457 55.483 54.000 0.044 0.000 0.831 249 D CB 0.222 41.044 40.800 0.037 0.000 0.974 249 D HN 0.544 nan 8.370 nan 0.000 0.469 250 Q N 0.233 120.049 119.800 0.027 0.000 2.310 250 Q HA 0.424 4.759 4.340 -0.008 0.000 0.270 250 Q C -0.674 175.339 176.000 0.023 0.000 1.025 250 Q CA -0.380 55.436 55.803 0.022 0.000 0.772 250 Q CB 2.784 31.533 28.738 0.018 0.000 1.253 250 Q HN 0.017 nan 8.270 nan 0.000 0.450 251 L N 1.637 122.874 121.223 0.024 0.000 2.375 251 L HA 0.834 5.169 4.340 -0.008 0.000 0.271 251 L C 0.517 177.403 176.870 0.025 0.000 1.107 251 L CA -0.244 54.611 54.840 0.024 0.000 0.806 251 L CB 1.062 43.134 42.059 0.022 0.000 1.146 251 L HN 0.880 nan 8.230 nan 0.000 0.447 252 G N 1.536 110.354 108.800 0.030 0.000 2.306 252 G HA2 0.023 3.979 3.960 -0.008 0.000 0.340 252 G HA3 0.023 3.979 3.960 -0.008 0.000 0.340 252 G C -0.460 174.477 174.900 0.061 0.000 1.630 252 G CA -0.835 44.286 45.100 0.036 0.000 0.937 252 G HN 0.407 nan 8.290 nan 0.000 0.693 253 L N 0.982 122.239 121.223 0.056 0.000 2.362 253 L HA 0.126 4.461 4.340 -0.008 0.000 0.219 253 L C 2.374 179.322 176.870 0.129 0.000 1.134 253 L CA 2.543 57.432 54.840 0.083 0.000 0.807 253 L CB -0.242 41.832 42.059 0.025 0.000 0.927 253 L HN 0.741 nan 8.230 nan 0.000 0.447 254 D N -1.637 118.819 120.400 0.094 0.000 2.349 254 D HA -0.084 4.552 4.640 -0.008 0.000 0.224 254 D C 0.856 177.295 176.300 0.231 0.000 1.029 254 D CA 0.239 54.294 54.000 0.092 0.000 0.879 254 D CB -0.189 40.633 40.800 0.037 0.000 0.906 254 D HN 0.126 nan 8.370 nan 0.000 0.528 255 K N 1.276 121.827 120.400 0.253 0.000 2.159 255 K HA 0.108 4.423 4.320 -0.008 0.000 0.266 255 K C -0.528 176.113 176.600 0.069 0.000 0.975 255 K CA -0.489 55.903 56.287 0.176 0.000 0.865 255 K CB 1.564 34.103 32.500 0.064 0.000 1.087 255 K HN 0.051 nan 8.250 nan 0.000 0.446 256 E N 4.193 124.329 120.200 -0.106 0.000 2.220 256 E HA -0.029 4.317 4.350 -0.008 0.000 0.272 256 E C 0.273 176.625 176.600 -0.414 0.000 1.099 256 E CA -0.041 55.940 56.400 -0.699 0.000 0.907 256 E CB 0.765 30.178 29.700 -0.478 0.000 1.022 256 E HN 0.456 nan 8.360 nan 0.000 0.428 257 Q N 2.502 122.030 119.800 -0.453 0.000 2.302 257 Q HA 0.160 4.495 4.340 -0.008 0.000 0.202 257 Q C 0.096 175.957 176.000 -0.233 0.000 0.936 257 Q CA 0.740 56.395 55.803 -0.247 0.000 0.886 257 Q CB 0.839 29.476 28.738 -0.169 0.000 0.986 257 Q HN 0.548 nan 8.270 nan 0.000 0.487 258 A N 0.448 123.060 122.820 -0.346 0.000 2.609 258 A HA 0.733 5.048 4.320 -0.008 0.000 0.291 258 A C -1.310 176.040 177.584 -0.391 0.000 1.096 258 A CA -0.679 51.164 52.037 -0.323 0.000 0.684 258 A CB 1.940 20.729 19.000 -0.352 0.000 1.282 258 A HN 0.066 nan 8.150 nan 0.000 0.412 259 R N 0.725 121.039 120.500 -0.310 0.000 2.522 259 R HA 0.561 4.896 4.340 -0.008 0.000 0.283 259 R C -2.472 173.707 176.300 -0.201 0.000 1.074 259 R CA -0.624 55.317 56.100 -0.264 0.000 0.925 259 R CB 1.537 31.729 30.300 -0.180 0.000 1.205 259 R HN 0.740 nan 8.270 nan 0.000 0.436 260 L N 3.151 124.254 121.223 -0.200 0.000 2.305 260 L HA 0.568 4.904 4.340 -0.008 0.000 0.284 260 L C -1.244 175.593 176.870 -0.056 0.000 1.013 260 L CA 0.175 54.970 54.840 -0.075 0.000 0.819 260 L CB 2.159 44.193 42.059 -0.042 0.000 1.227 260 L HN 0.626 nan 8.230 nan 0.000 0.417 261 T N 5.526 120.066 114.554 -0.024 0.000 2.893 261 T HA 0.678 5.023 4.350 -0.008 0.000 0.293 261 T C -1.554 173.081 174.700 -0.109 0.000 1.027 261 T CA -0.363 61.701 62.100 -0.060 0.000 0.988 261 T CB 1.666 70.502 68.868 -0.053 0.000 1.043 261 T HN 0.451 nan 8.240 nan 0.000 0.461 262 L N 3.863 124.981 121.223 -0.174 0.000 2.504 262 L HA 0.445 4.780 4.340 -0.008 0.000 0.265 262 L C -0.308 176.471 176.870 -0.151 0.000 0.975 262 L CA 0.203 54.890 54.840 -0.254 0.000 0.864 262 L CB 0.319 42.075 42.059 -0.506 0.000 1.212 262 L HN 0.717 nan 8.230 nan 0.000 0.416 263 D N 1.829 122.168 120.400 -0.101 0.000 3.798 263 D HA -0.295 4.340 4.640 -0.008 0.000 0.150 263 D C 0.437 176.704 176.300 -0.055 0.000 0.953 263 D CA 1.819 55.779 54.000 -0.067 0.000 1.089 263 D CB -0.329 40.434 40.800 -0.062 0.000 0.535 263 D HN 0.777 nan 8.370 nan 0.000 0.563 264 D N 0.367 120.739 120.400 -0.047 0.000 2.363 264 D HA 0.019 4.655 4.640 -0.008 0.000 0.220 264 D C 0.292 176.574 176.300 -0.030 0.000 0.994 264 D CA 0.755 54.735 54.000 -0.033 0.000 0.890 264 D CB -0.356 40.427 40.800 -0.028 0.000 0.906 264 D HN 0.199 nan 8.370 nan 0.000 0.530 265 T N 0.306 114.830 114.554 -0.050 0.000 2.779 265 T HA 0.514 4.859 4.350 -0.008 0.000 0.280 265 T C -0.399 174.268 174.700 -0.056 0.000 0.987 265 T CA -0.696 61.372 62.100 -0.053 0.000 0.966 265 T CB 1.568 70.388 68.868 -0.079 0.000 0.933 265 T HN 0.205 nan 8.240 nan 0.000 0.442 266 S N 3.389 119.079 115.700 -0.016 0.000 2.569 266 S HA 0.801 5.266 4.470 -0.008 0.000 0.280 266 S C -1.251 173.356 174.600 0.012 0.000 1.111 266 S CA -0.937 57.255 58.200 -0.013 0.000 0.887 266 S CB 1.239 64.436 63.200 -0.005 0.000 1.095 266 S HN 0.430 nan 8.310 nan 0.000 0.476 267 I N 2.511 123.041 120.570 -0.066 0.000 2.436 267 I HA 0.458 4.624 4.170 -0.008 0.000 0.289 267 I C -0.186 175.867 176.117 -0.106 0.000 1.010 267 I CA -0.443 60.802 61.300 -0.092 0.000 1.098 267 I CB 1.480 39.263 38.000 -0.362 0.000 1.266 267 I HN 0.716 nan 8.210 nan 0.000 0.434 268 S N 4.811 120.531 115.700 0.033 0.000 2.509 268 S HA 0.705 5.171 4.470 -0.008 0.000 0.297 268 S C -0.183 174.298 174.600 -0.198 0.000 1.118 268 S CA -0.605 57.531 58.200 -0.107 0.000 1.074 268 S CB 2.465 65.701 63.200 0.061 0.000 1.038 268 S HN 0.316 nan 8.310 nan 0.000 0.498 269 V N 3.616 123.228 119.914 -0.502 0.000 2.459 269 V HA 0.575 4.690 4.120 -0.008 0.000 0.295 269 V C -1.151 174.535 176.094 -0.680 0.000 1.029 269 V CA -0.523 61.471 62.300 -0.510 0.000 0.874 269 V CB 0.771 32.262 31.823 -0.553 0.000 0.985 269 V HN 0.770 nan 8.190 nan 0.000 0.438 270 F N 2.165 121.965 119.950 -0.250 0.000 2.532 270 F HA 0.802 5.324 4.527 -0.008 0.000 0.321 270 F C 0.317 176.010 175.800 -0.177 0.000 1.089 270 F CA -0.410 57.493 58.000 -0.162 0.000 0.926 270 F CB 2.458 41.393 39.000 -0.110 0.000 1.168 270 F HN 0.493 nan 8.300 nan 0.000 0.459 271 T N -0.207 114.381 114.554 0.057 0.000 2.769 271 T HA 0.286 4.632 4.350 -0.008 0.000 0.306 271 T C -0.954 173.766 174.700 0.032 0.000 1.400 271 T CA -0.655 61.454 62.100 0.014 0.000 1.007 271 T CB 1.321 70.171 68.868 -0.030 0.000 1.392 271 T HN 0.665 nan 8.240 nan 0.000 0.500 272 D N 0.815 121.229 120.400 0.024 0.000 2.402 272 D HA 0.186 4.821 4.640 -0.008 0.000 0.216 272 D C 0.348 176.652 176.300 0.008 0.000 1.128 272 D CA -0.136 53.875 54.000 0.018 0.000 0.833 272 D CB 0.292 41.100 40.800 0.012 0.000 0.971 272 D HN 0.250 nan 8.370 nan 0.000 0.503 273 Q N 0.828 120.633 119.800 0.009 0.000 2.256 273 Q HA 0.273 4.608 4.340 -0.008 0.000 0.232 273 Q C -1.698 174.316 176.000 0.024 0.000 0.965 273 Q CA -1.689 54.120 55.803 0.011 0.000 0.908 273 Q CB 1.393 30.136 28.738 0.008 0.000 1.209 273 Q HN 0.045 nan 8.270 nan 0.000 0.489 274 P HA 0.013 nan 4.420 nan 0.000 0.251 274 P C -0.046 177.289 177.300 0.060 0.000 1.223 274 P CA 0.522 63.647 63.100 0.040 0.000 0.796 274 P CB 0.675 32.397 31.700 0.036 0.000 1.068 275 S N -0.624 115.116 115.700 0.067 0.000 2.607 275 S HA 0.657 5.122 4.470 -0.008 0.000 0.273 275 S C -1.270 173.403 174.600 0.121 0.000 1.148 275 S CA -0.838 57.424 58.200 0.103 0.000 0.833 275 S CB 1.373 64.630 63.200 0.094 0.000 1.130 275 S HN -0.125 nan 8.310 nan 0.000 0.470 276 I N 2.177 122.858 120.570 0.186 0.000 2.447 276 I HA 0.390 4.555 4.170 -0.008 0.000 0.287 276 I C -0.959 175.320 176.117 0.270 0.000 1.023 276 I CA -1.071 60.357 61.300 0.212 0.000 1.083 276 I CB 2.130 40.270 38.000 0.233 0.000 1.245 276 I HN 0.450 nan 8.210 nan 0.000 0.434 277 V N 7.294 127.329 119.914 0.202 0.000 2.461 277 V HA 0.348 4.463 4.120 -0.008 0.000 0.275 277 V C 0.231 176.436 176.094 0.185 0.000 1.047 277 V CA -0.171 62.253 62.300 0.207 0.000 0.955 277 V CB 1.418 33.308 31.823 0.112 0.000 0.988 277 V HN 0.461 nan 8.190 nan 0.000 0.471 278 I N 6.063 126.793 120.570 0.267 0.000 2.339 278 I HA 0.406 4.572 4.170 -0.008 0.000 0.290 278 I C -0.842 175.389 176.117 0.190 0.000 0.994 278 I CA -0.304 61.050 61.300 0.090 0.000 1.191 278 I CB 1.236 39.209 38.000 -0.045 0.000 1.343 278 I HN 0.540 nan 8.210 nan 0.000 0.458 279 F N 5.768 125.659 119.950 -0.097 0.000 2.507 279 F HA 0.355 4.878 4.527 -0.007 0.000 0.328 279 F C 0.665 176.426 175.800 -0.065 0.000 1.136 279 F CA -0.915 57.055 58.000 -0.051 0.000 0.930 279 F CB 1.700 40.664 39.000 -0.061 0.000 1.166 279 F HN 0.419 nan 8.300 nan 0.000 0.436 280 T N 3.285 117.542 114.554 -0.495 0.000 3.284 280 T HA 0.490 4.835 4.350 -0.008 0.000 0.249 280 T C 0.680 174.945 174.700 -0.725 0.000 0.944 280 T CA 0.005 61.824 62.100 -0.468 0.000 0.919 280 T CB -0.660 68.135 68.868 -0.123 0.000 1.089 280 T HN 1.657 nan 8.240 nan 0.000 0.576 281 A N 1.705 123.701 122.820 -1.373 0.000 2.466 281 A HA -0.173 4.142 4.320 -0.008 0.000 0.295 281 A C 0.711 177.675 177.584 -1.033 0.000 1.465 281 A CA 0.249 51.548 52.037 -1.230 0.000 0.744 281 A CB -2.278 16.499 19.000 -0.373 0.000 1.098 281 A HN 0.684 nan 8.150 nan 0.000 0.402 282 N N 0.316 118.379 118.700 -1.062 0.000 2.906 282 N HA 0.232 4.967 4.740 -0.008 0.000 0.282 282 N C 0.211 175.641 175.510 -0.133 0.000 1.293 282 N CA 0.251 53.020 53.050 -0.468 0.000 1.059 282 N CB -0.556 37.891 38.487 -0.067 0.000 1.388 282 N HN 0.691 nan 8.380 nan 0.000 0.533 283 F N -0.106 119.937 119.950 0.156 0.000 2.769 283 F HA 0.160 4.682 4.527 -0.008 0.000 0.304 283 F C 2.034 177.934 175.800 0.167 0.000 1.158 283 F CA -0.249 57.863 58.000 0.187 0.000 1.398 283 F CB -0.242 38.836 39.000 0.131 0.000 1.094 283 F HN 0.209 nan 8.300 nan 0.000 0.553 284 G N 1.030 110.054 108.800 0.373 0.000 2.611 284 G HA2 -0.388 3.567 3.960 -0.008 0.000 0.301 284 G HA3 -0.388 3.567 3.960 -0.008 0.000 0.301 284 G C 0.533 175.470 174.900 0.061 0.000 1.233 284 G CA 0.723 45.834 45.100 0.019 0.000 0.993 284 G HN 0.291 nan 8.290 nan 0.000 0.553 285 D N 0.828 121.246 120.400 0.031 0.000 2.328 285 D HA 0.220 4.855 4.640 -0.008 0.000 0.221 285 D C 2.343 178.672 176.300 0.049 0.000 1.072 285 D CA 0.022 54.038 54.000 0.027 0.000 0.850 285 D CB 0.117 40.918 40.800 0.002 0.000 0.922 285 D HN 0.336 nan 8.370 nan 0.000 0.516 286 L N 0.671 121.947 121.223 0.088 0.000 2.021 286 L HA -0.209 4.126 4.340 -0.008 0.000 0.215 286 L C 1.265 178.154 176.870 0.031 0.000 1.074 286 L CA 1.991 56.867 54.840 0.059 0.000 0.760 286 L CB -0.533 41.569 42.059 0.072 0.000 0.889 286 L HN 0.323 nan 8.230 nan 0.000 0.433 287 G N 0.162 108.994 108.800 0.053 0.000 2.221 287 G HA2 -0.265 3.691 3.960 -0.008 0.000 0.265 287 G HA3 -0.265 3.691 3.960 -0.008 0.000 0.265 287 G C 0.299 175.217 174.900 0.030 0.000 1.041 287 G CA 0.537 45.662 45.100 0.043 0.000 0.807 287 G HN 0.410 nan 8.290 nan 0.000 0.502 288 T N 0.210 114.780 114.554 0.026 0.000 2.946 288 T HA 0.288 4.633 4.350 -0.008 0.000 0.312 288 T C 0.997 175.739 174.700 0.070 0.000 1.066 288 T CA 0.322 62.425 62.100 0.005 0.000 1.138 288 T CB 0.731 69.611 68.868 0.019 0.000 1.014 288 T HN 0.344 nan 8.240 nan 0.000 0.544 289 L N 3.534 124.729 121.223 -0.048 0.000 2.275 289 L HA 0.405 4.740 4.340 -0.008 0.000 0.288 289 L C -0.944 175.876 176.870 -0.084 0.000 1.046 289 L CA -0.671 54.165 54.840 -0.006 0.000 0.805 289 L CB 0.614 42.635 42.059 -0.062 0.000 1.193 289 L HN 0.661 nan 8.230 nan 0.000 0.426 290 Y N 2.769 123.049 120.300 -0.032 0.000 2.338 290 Y HA 0.326 4.871 4.550 -0.008 0.000 0.328 290 Y C 0.098 175.900 175.900 -0.163 0.000 0.965 290 Y CA -0.842 57.141 58.100 -0.194 0.000 1.208 290 Y CB 0.660 38.907 38.460 -0.355 0.000 1.132 290 Y HN 0.521 nan 8.280 nan 0.000 0.469 291 H N 2.690 121.848 119.070 0.148 0.000 2.839 291 H HA -0.182 4.370 4.556 -0.008 0.000 0.298 291 H C 0.406 175.785 175.328 0.085 0.000 1.224 291 H CA 0.921 57.032 56.048 0.104 0.000 1.144 291 H CB -1.188 28.643 29.762 0.115 0.000 1.372 291 H HN 0.837 nan 8.280 nan 0.000 0.408 292 E N -2.337 117.938 120.200 0.125 0.000 4.086 292 E HA -0.187 4.158 4.350 -0.008 0.000 0.363 292 E C 0.223 176.875 176.600 0.086 0.000 0.616 292 E CA 1.497 57.947 56.400 0.083 0.000 1.293 292 E CB -0.884 28.863 29.700 0.078 0.000 1.747 292 E HN 0.698 nan 8.360 nan 0.000 0.405 293 K N 1.249 121.724 120.400 0.125 0.000 2.227 293 K HA 0.338 4.654 4.320 -0.008 0.000 0.280 293 K C 0.286 176.955 176.600 0.115 0.000 1.041 293 K CA -0.418 55.936 56.287 0.113 0.000 0.905 293 K CB 1.363 33.937 32.500 0.122 0.000 1.068 293 K HN -0.101 nan 8.250 nan 0.000 0.470 294 K N 2.954 123.403 120.400 0.080 0.000 2.349 294 K HA -0.026 4.289 4.320 -0.008 0.000 0.288 294 K C -0.193 176.457 176.600 0.084 0.000 1.058 294 K CA -0.093 56.240 56.287 0.076 0.000 0.953 294 K CB 0.633 33.160 32.500 0.046 0.000 0.997 294 K HN 0.441 nan 8.250 nan 0.000 0.477 295 Q N 3.217 123.087 119.800 0.116 0.000 2.337 295 Q HA 0.117 4.452 4.340 -0.008 0.000 0.270 295 Q C -0.463 175.578 176.000 0.068 0.000 1.002 295 Q CA -0.590 55.259 55.803 0.078 0.000 0.888 295 Q CB 0.879 29.681 28.738 0.106 0.000 1.222 295 Q HN 0.513 nan 8.270 nan 0.000 0.400 296 V N 1.707 121.645 119.914 0.040 0.000 2.716 296 V HA 0.307 4.423 4.120 -0.008 0.000 0.304 296 V C -0.258 175.857 176.094 0.036 0.000 1.053 296 V CA -0.868 61.458 62.300 0.042 0.000 0.984 296 V CB 1.295 33.131 31.823 0.022 0.000 1.021 296 V HN 0.931 nan 8.190 nan 0.000 0.467 297 H N 3.178 122.186 119.070 -0.103 0.000 3.094 297 H HA 0.139 4.690 4.556 -0.008 0.000 0.320 297 H C 0.735 175.877 175.328 -0.311 0.000 1.000 297 H CA 1.862 57.761 56.048 -0.248 0.000 1.413 297 H CB -0.603 28.932 29.762 -0.378 0.000 1.405 297 H HN 1.048 nan 8.280 nan 0.000 0.586 298 H N 0.559 119.231 119.070 -0.663 0.000 3.132 298 H HA -0.150 4.402 4.556 -0.008 0.000 0.237 298 H C 1.278 176.443 175.328 -0.272 0.000 1.189 298 H CA 0.175 55.879 56.048 -0.572 0.000 1.129 298 H CB -1.311 27.992 29.762 -0.765 0.000 1.225 298 H HN 0.817 nan 8.280 nan 0.000 0.323 299 G N 0.714 109.460 108.800 -0.089 0.000 3.332 299 G HA2 0.455 4.410 3.960 -0.008 0.000 0.242 299 G HA3 0.455 4.410 3.960 -0.008 0.000 0.242 299 G C 0.649 175.482 174.900 -0.111 0.000 1.276 299 G CA 0.593 45.648 45.100 -0.075 0.000 0.988 299 G HN 0.634 nan 8.290 nan 0.000 0.517 300 G N -0.832 107.913 108.800 -0.092 0.000 2.387 300 G HA2 0.463 4.418 3.960 -0.008 0.000 0.294 300 G HA3 0.463 4.418 3.960 -0.008 0.000 0.294 300 G C -1.926 172.988 174.900 0.022 0.000 1.509 300 G CA -0.704 44.392 45.100 -0.006 0.000 0.806 300 G HN 0.503 nan 8.290 nan 0.000 0.546 301 I N 0.692 121.309 120.570 0.078 0.000 2.692 301 I HA 0.681 4.847 4.170 -0.008 0.000 0.293 301 I C 0.083 176.085 176.117 -0.191 0.000 1.200 301 I CA -0.584 60.644 61.300 -0.120 0.000 1.036 301 I CB 2.390 40.243 38.000 -0.245 0.000 1.258 301 I HN 0.904 nan 8.210 nan 0.000 0.421 302 T N 2.633 116.969 114.554 -0.364 0.000 2.936 302 T HA 0.622 4.967 4.350 -0.008 0.000 0.282 302 T C -0.715 173.640 174.700 -0.575 0.000 1.003 302 T CA -0.387 61.500 62.100 -0.355 0.000 1.005 302 T CB 1.402 70.095 68.868 -0.291 0.000 1.097 302 T HN 0.341 nan 8.240 nan 0.000 0.532 303 F N 0.318 120.378 119.950 0.182 0.000 2.769 303 F HA 0.341 4.864 4.527 -0.008 0.000 0.358 303 F C 0.103 176.031 175.800 0.213 0.000 1.285 303 F CA -0.846 57.282 58.000 0.214 0.000 1.199 303 F CB 1.020 40.222 39.000 0.337 0.000 1.558 303 F HN 0.595 nan 8.300 nan 0.000 0.583 304 E N 1.764 122.094 120.200 0.218 0.000 1.996 304 E HA 0.248 4.594 4.350 -0.008 0.000 0.280 304 E C -0.672 176.017 176.600 0.147 0.000 1.092 304 E CA -0.393 56.103 56.400 0.161 0.000 0.862 304 E CB 0.579 30.317 29.700 0.063 0.000 1.066 304 E HN 0.383 nan 8.360 nan 0.000 0.396 305 C N 4.381 123.768 119.300 0.145 0.000 2.499 305 C HA 0.277 4.733 4.460 -0.008 0.000 0.386 305 C C 0.350 175.353 174.990 0.022 0.000 1.293 305 C CA -0.292 58.776 59.018 0.083 0.000 1.884 305 C CB -1.273 26.496 27.740 0.047 0.000 2.509 305 C HN 0.834 nan 8.230 nan 0.000 0.566 306 Q N 1.395 121.207 119.800 0.019 0.000 2.894 306 Q HA 0.491 4.826 4.340 -0.008 0.000 0.328 306 Q C -1.844 174.163 176.000 0.012 0.000 0.807 306 Q CA -0.887 54.907 55.803 -0.014 0.000 0.831 306 Q CB 0.668 29.381 28.738 -0.042 0.000 1.389 306 Q HN 0.253 nan 8.270 nan 0.000 0.489 307 V N 1.832 121.751 119.914 0.009 0.000 2.583 307 V HA 0.233 4.348 4.120 -0.008 0.000 0.287 307 V C 0.365 176.467 176.094 0.014 0.000 1.051 307 V CA 0.075 62.388 62.300 0.021 0.000 1.010 307 V CB 1.343 33.184 31.823 0.029 0.000 0.988 307 V HN 0.722 nan 8.190 nan 0.000 0.478 308 S N 6.959 122.671 115.700 0.019 0.000 2.558 308 S HA 0.109 4.574 4.470 -0.008 0.000 0.293 308 S C -2.041 172.554 174.600 -0.007 0.000 1.292 308 S CA -0.749 57.457 58.200 0.010 0.000 1.063 308 S CB 0.420 63.624 63.200 0.006 0.000 0.831 308 S HN 0.621 nan 8.310 nan 0.000 0.499 309 P HA 0.289 nan 4.420 nan 0.000 0.270 309 P C 0.800 178.076 177.300 -0.040 0.000 1.223 309 P CA 0.616 63.696 63.100 -0.033 0.000 0.785 309 P CB 0.170 31.837 31.700 -0.054 0.000 0.923 310 G N 0.450 109.227 108.800 -0.038 0.000 2.157 310 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.239 310 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.239 310 G C 0.986 175.870 174.900 -0.026 0.000 0.982 310 G CA 0.452 45.528 45.100 -0.040 0.000 0.650 310 G HN 0.636 nan 8.290 nan 0.000 0.527 311 S N -0.324 115.367 115.700 -0.014 0.000 2.515 311 S HA 0.073 4.538 4.470 -0.008 0.000 0.231 311 S C 1.655 176.254 174.600 -0.002 0.000 0.987 311 S CA 1.572 59.769 58.200 -0.005 0.000 0.936 311 S CB 0.037 63.240 63.200 0.006 0.000 0.766 311 S HN 0.462 nan 8.310 nan 0.000 0.528 312 E N 1.239 121.436 120.200 -0.005 0.000 2.150 312 E HA -0.036 4.309 4.350 -0.008 0.000 0.193 312 E C 1.971 178.567 176.600 -0.005 0.000 0.985 312 E CA 1.128 57.527 56.400 -0.001 0.000 0.814 312 E CB -0.175 29.523 29.700 -0.003 0.000 0.752 312 E HN 0.542 nan 8.360 nan 0.000 0.466 313 Q N -0.826 118.966 119.800 -0.013 0.000 2.392 313 Q HA 0.312 4.647 4.340 -0.008 0.000 0.219 313 Q C -0.062 175.929 176.000 -0.015 0.000 0.895 313 Q CA 0.396 56.190 55.803 -0.015 0.000 0.929 313 Q CB 1.059 29.782 28.738 -0.023 0.000 1.077 313 Q HN 0.175 nan 8.270 nan 0.000 0.532 314 I N 1.322 121.882 120.570 -0.016 0.000 2.623 314 I HA 0.222 4.388 4.170 -0.008 0.000 0.275 314 I C -2.015 174.098 176.117 -0.007 0.000 1.108 314 I CA -1.765 59.526 61.300 -0.015 0.000 1.120 314 I CB 1.809 39.794 38.000 -0.025 0.000 1.249 314 I HN -0.123 nan 8.210 nan 0.000 0.500 315 P HA -0.150 nan 4.420 nan 0.000 0.221 315 P C 0.993 178.297 177.300 0.007 0.000 1.145 315 P CA 1.292 64.395 63.100 0.005 0.000 0.795 315 P CB 0.266 31.971 31.700 0.008 0.000 0.775 316 E N -0.046 120.157 120.200 0.004 0.000 2.209 316 E HA -0.134 4.211 4.350 -0.008 0.000 0.196 316 E C 1.973 178.579 176.600 0.009 0.000 0.993 316 E CA 0.771 57.175 56.400 0.007 0.000 0.819 316 E CB -1.430 28.273 29.700 0.005 0.000 0.745 316 E HN 0.318 nan 8.360 nan 0.000 0.477 317 L N -0.657 120.569 121.223 0.005 0.000 2.275 317 L HA 0.062 4.397 4.340 -0.008 0.000 0.215 317 L C 1.205 178.084 176.870 0.015 0.000 1.119 317 L CA 0.774 55.619 54.840 0.008 0.000 0.790 317 L CB -0.487 41.572 42.059 -0.001 0.000 0.919 317 L HN 0.291 nan 8.230 nan 0.000 0.443 318 G N -0.721 108.090 108.800 0.017 0.000 2.346 318 G HA2 0.056 4.011 3.960 -0.008 0.000 0.294 318 G HA3 0.056 4.011 3.960 -0.008 0.000 0.294 318 G C -2.169 172.748 174.900 0.028 0.000 1.294 318 G CA -0.570 44.545 45.100 0.025 0.000 0.962 318 G HN -0.012 nan 8.290 nan 0.000 0.508 319 D N -0.659 119.764 120.400 0.038 0.000 2.855 319 D HA 0.501 5.137 4.640 -0.008 0.000 0.241 319 D C 1.085 177.422 176.300 0.062 0.000 1.277 319 D CA -0.394 53.632 54.000 0.043 0.000 0.918 319 D CB 1.100 41.925 40.800 0.042 0.000 1.462 319 D HN 0.930 nan 8.370 nan 0.000 0.559 320 I N 1.379 121.985 120.570 0.061 0.000 3.855 320 I HA 0.279 4.444 4.170 -0.008 0.000 0.327 320 I C 0.561 176.737 176.117 0.098 0.000 1.359 320 I CA -0.569 60.781 61.300 0.083 0.000 1.142 320 I CB 0.051 38.085 38.000 0.057 0.000 1.041 320 I HN 0.195 nan 8.210 nan 0.000 0.403 321 S N 2.121 117.870 115.700 0.082 0.000 2.572 321 S HA 0.350 4.815 4.470 -0.008 0.000 0.279 321 S C -0.537 174.122 174.600 0.098 0.000 1.341 321 S CA -0.376 57.869 58.200 0.075 0.000 1.043 321 S CB 1.283 64.515 63.200 0.053 0.000 0.887 321 S HN 0.430 nan 8.310 nan 0.000 0.516 322 L N 4.233 125.505 121.223 0.081 0.000 2.406 322 L HA 0.553 4.888 4.340 -0.008 0.000 0.270 322 L C -0.795 176.095 176.870 0.033 0.000 0.982 322 L CA -0.409 54.477 54.840 0.078 0.000 0.843 322 L CB 1.450 43.549 42.059 0.066 0.000 1.225 322 L HN 0.636 nan 8.230 nan 0.000 0.412 323 K N 3.443 123.864 120.400 0.034 0.000 2.237 323 K HA 0.531 4.846 4.320 -0.008 0.000 0.270 323 K C 0.082 176.685 176.600 0.004 0.000 1.015 323 K CA -0.141 56.157 56.287 0.018 0.000 0.949 323 K CB 1.103 33.616 32.500 0.022 0.000 0.976 323 K HN 0.764 nan 8.250 nan 0.000 0.472 324 A N 0.845 123.663 122.820 -0.003 0.000 2.565 324 A HA 0.334 4.649 4.320 -0.008 0.000 0.237 324 A C 1.349 178.930 177.584 -0.006 0.000 1.053 324 A CA 1.070 53.100 52.037 -0.011 0.000 0.755 324 A CB -0.687 18.309 19.000 -0.008 0.000 0.980 324 A HN 0.931 nan 8.150 nan 0.000 0.506 325 G N 0.884 109.676 108.800 -0.013 0.000 2.212 325 G HA2 -0.210 3.746 3.960 -0.008 0.000 0.266 325 G HA3 -0.210 3.746 3.960 -0.008 0.000 0.266 325 G C 0.179 175.079 174.900 0.000 0.000 0.978 325 G CA 0.535 45.631 45.100 -0.007 0.000 0.632 325 G HN 0.845 nan 8.290 nan 0.000 0.537 326 E N 0.491 120.694 120.200 0.006 0.000 2.331 326 E HA 0.396 4.742 4.350 -0.008 0.000 0.272 326 E C 0.208 176.825 176.600 0.027 0.000 1.036 326 E CA -0.419 55.993 56.400 0.021 0.000 0.864 326 E CB 1.349 31.070 29.700 0.034 0.000 1.035 326 E HN 0.377 nan 8.360 nan 0.000 0.408 327 K N 3.166 123.588 120.400 0.037 0.000 2.234 327 K HA 0.102 4.417 4.320 -0.008 0.000 0.277 327 K C -1.042 175.613 176.600 0.092 0.000 1.038 327 K CA -0.439 55.880 56.287 0.053 0.000 0.888 327 K CB 0.422 32.948 32.500 0.044 0.000 1.091 327 K HN 0.404 nan 8.250 nan 0.000 0.467 328 Y N 3.461 123.756 120.300 -0.009 0.000 2.309 328 Y HA 0.186 4.731 4.550 -0.007 0.000 0.327 328 Y C -0.647 175.287 175.900 0.056 0.000 1.172 328 Y CA 0.319 58.442 58.100 0.038 0.000 1.280 328 Y CB 0.934 39.432 38.460 0.063 0.000 1.234 328 Y HN 0.596 nan 8.280 nan 0.000 0.512 329 Q N 3.978 123.481 119.800 -0.496 0.000 2.345 329 Q HA 0.796 5.131 4.340 -0.008 0.000 0.275 329 Q C -1.757 173.961 176.000 -0.470 0.000 1.063 329 Q CA -1.183 54.446 55.803 -0.291 0.000 0.819 329 Q CB 2.398 31.123 28.738 -0.022 0.000 1.356 329 Q HN 0.829 nan 8.270 nan 0.000 0.418 330 A N 1.192 123.900 122.820 -0.187 0.000 2.594 330 A HA 0.894 5.209 4.320 -0.008 0.000 0.295 330 A C -1.224 176.502 177.584 0.236 0.000 1.071 330 A CA -0.500 51.516 52.037 -0.035 0.000 0.685 330 A CB 2.267 21.221 19.000 -0.077 0.000 1.285 330 A HN 0.484 nan 8.150 nan 0.000 0.405 331 T N 1.361 116.041 114.554 0.209 0.000 3.032 331 T HA 0.691 5.036 4.350 -0.008 0.000 0.312 331 T C -0.904 173.863 174.700 0.112 0.000 1.078 331 T CA -0.244 61.995 62.100 0.232 0.000 1.028 331 T CB 1.805 70.785 68.868 0.186 0.000 1.091 331 T HN 0.703 nan 8.240 nan 0.000 0.457 332 T N 3.159 117.751 114.554 0.063 0.000 2.886 332 T HA 0.693 5.038 4.350 -0.008 0.000 0.292 332 T C -0.748 173.806 174.700 -0.244 0.000 1.012 332 T CA -0.489 61.555 62.100 -0.093 0.000 0.982 332 T CB 0.916 69.740 68.868 -0.072 0.000 1.018 332 T HN 0.442 nan 8.240 nan 0.000 0.451 333 I N 2.675 123.070 120.570 -0.291 0.000 2.498 333 I HA 0.450 4.616 4.170 -0.008 0.000 0.290 333 I C -1.361 174.573 176.117 -0.304 0.000 1.032 333 I CA -0.958 60.204 61.300 -0.231 0.000 1.073 333 I CB 1.906 39.899 38.000 -0.011 0.000 1.251 333 I HN 0.614 nan 8.210 nan 0.000 0.426 334 Y N 3.901 124.214 120.300 0.020 0.000 2.328 334 Y HA 0.420 4.965 4.550 -0.008 0.000 0.333 334 Y C 0.305 176.492 175.900 0.478 0.000 0.958 334 Y CA -0.500 57.750 58.100 0.250 0.000 1.167 334 Y CB 2.054 40.751 38.460 0.394 0.000 1.151 334 Y HN 0.406 nan 8.280 nan 0.000 0.470 335 S N 4.330 120.345 115.700 0.524 0.000 2.437 335 S HA 0.532 4.998 4.470 -0.008 0.000 0.305 335 S C -1.172 173.558 174.600 0.216 0.000 1.109 335 S CA -0.646 57.791 58.200 0.395 0.000 1.099 335 S CB 0.396 63.819 63.200 0.371 0.000 1.004 335 S HN 0.584 nan 8.310 nan 0.000 0.475 336 L N 6.940 128.253 121.223 0.149 0.000 2.289 336 L HA 0.602 4.937 4.340 -0.008 0.000 0.285 336 L C -0.867 175.783 176.870 -0.366 0.000 1.049 336 L CA 0.203 54.998 54.840 -0.075 0.000 0.804 336 L CB 0.685 42.715 42.059 -0.048 0.000 1.195 336 L HN 0.705 nan 8.230 nan 0.000 0.428 337 H N 2.864 121.958 119.070 0.040 0.000 2.717 337 H HA 0.496 5.047 4.556 -0.008 0.000 0.366 337 H C -0.977 174.346 175.328 -0.008 0.000 1.132 337 H CA -0.795 55.270 56.048 0.029 0.000 1.180 337 H CB 2.123 31.901 29.762 0.026 0.000 1.678 337 H HN 0.527 nan 8.280 nan 0.000 0.537 338 T N 2.662 117.293 114.554 0.127 0.000 2.840 338 T HA 0.196 4.541 4.350 -0.008 0.000 0.287 338 T C 0.056 174.784 174.700 0.048 0.000 0.991 338 T CA -1.038 61.095 62.100 0.054 0.000 0.964 338 T CB 1.355 70.235 68.868 0.021 0.000 0.954 338 T HN 0.535 nan 8.240 nan 0.000 0.438 339 K N 4.378 124.792 120.400 0.024 0.000 2.326 339 K HA 0.582 4.897 4.320 -0.008 0.000 0.275 339 K C -0.718 175.887 176.600 0.008 0.000 1.018 339 K CA -0.358 55.936 56.287 0.013 0.000 0.962 339 K CB 0.677 33.176 32.500 -0.002 0.000 0.953 339 K HN 0.430 nan 8.250 nan 0.000 0.475 340 L N 0.000 121.228 121.223 0.009 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.843 54.840 0.006 0.000 0.813 340 L CB 0.000 42.065 42.059 0.010 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502