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 1nsm_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IAHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.631 174.600 0.052 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.223 63.200 0.038 0.000 0.593 3 I N 0.795 121.391 120.570 0.043 0.000 2.533 3 I HA 0.681 4.847 4.170 -0.006 0.000 0.290 3 I C -0.668 175.469 176.117 0.034 0.000 1.056 3 I CA -0.514 60.811 61.300 0.042 0.000 1.057 3 I CB 2.292 40.319 38.000 0.046 0.000 1.240 3 I HN 0.636 nan 8.210 nan 0.000 0.423 4 K N 5.693 126.108 120.400 0.025 0.000 2.426 4 K HA 0.762 5.078 4.320 -0.006 0.000 0.251 4 K C -1.467 175.148 176.600 0.024 0.000 0.941 4 K CA -0.350 55.952 56.287 0.024 0.000 0.808 4 K CB 2.330 34.839 32.500 0.015 0.000 1.265 4 K HN 0.444 nan 8.250 nan 0.000 0.432 5 I N 2.797 123.392 120.570 0.041 0.000 2.647 5 I HA 0.614 4.780 4.170 -0.006 0.000 0.295 5 I C -0.700 175.457 176.117 0.065 0.000 1.078 5 I CA -1.049 60.285 61.300 0.057 0.000 1.048 5 I CB 2.280 40.340 38.000 0.101 0.000 1.239 5 I HN 0.640 nan 8.210 nan 0.000 0.421 6 R N 2.314 122.859 120.500 0.075 0.000 2.733 6 R HA 0.384 4.721 4.340 -0.006 0.000 0.272 6 R C -1.754 174.623 176.300 0.128 0.000 1.029 6 R CA -1.005 55.150 56.100 0.091 0.000 0.888 6 R CB 1.017 31.365 30.300 0.080 0.000 1.251 6 R HN 0.559 nan 8.270 nan 0.000 0.464 7 D N 0.736 121.216 120.400 0.133 0.000 2.424 7 D HA -0.025 4.612 4.640 -0.006 0.000 0.244 7 D C -0.341 176.104 176.300 0.242 0.000 1.134 7 D CA -0.212 53.885 54.000 0.163 0.000 0.881 7 D CB 0.805 41.675 40.800 0.117 0.000 1.191 7 D HN 0.459 nan 8.370 nan 0.000 0.445 8 F N 0.571 120.560 119.950 0.065 0.000 2.704 8 F HA 0.306 4.830 4.527 -0.006 0.000 0.304 8 F C 0.771 176.608 175.800 0.061 0.000 1.094 8 F CA 0.639 58.677 58.000 0.063 0.000 1.275 8 F CB 0.473 39.514 39.000 0.068 0.000 1.073 8 F HN 0.804 nan 8.300 nan 0.000 0.586 9 G N 0.178 109.021 108.800 0.072 0.000 2.528 9 G HA2 0.048 4.004 3.960 -0.006 0.000 0.681 9 G HA3 0.048 4.004 3.960 -0.006 0.000 0.681 9 G C 0.195 175.105 174.900 0.016 0.000 1.340 9 G CA -0.559 44.525 45.100 -0.027 0.000 0.855 9 G HN 0.382 nan 8.290 nan 0.000 0.649 10 L N -0.302 120.925 121.223 0.007 0.000 4.739 10 L HA -0.254 4.082 4.340 -0.006 0.000 0.437 10 L C 2.022 178.921 176.870 0.049 0.000 1.117 10 L CA 1.677 56.528 54.840 0.019 0.000 0.970 10 L CB -1.419 40.646 42.059 0.009 0.000 1.965 10 L HN 2.913 nan 8.230 nan 0.000 0.872 11 G N -0.945 107.897 108.800 0.070 0.000 2.184 11 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.206 11 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.206 11 G C 0.224 175.206 174.900 0.137 0.000 0.995 11 G CA 0.425 45.579 45.100 0.091 0.000 0.651 11 G HN 0.885 nan 8.290 nan 0.000 0.511 12 S N -0.073 115.725 115.700 0.163 0.000 2.672 12 S HA 0.753 5.219 4.470 -0.006 0.000 0.276 12 S C -0.556 174.202 174.600 0.263 0.000 1.207 12 S CA -0.371 57.965 58.200 0.227 0.000 1.002 12 S CB 2.345 65.700 63.200 0.258 0.000 0.998 12 S HN 0.116 nan 8.310 nan 0.000 0.542 13 D N -0.038 120.518 120.400 0.259 0.000 2.340 13 D HA 0.585 5.222 4.640 -0.006 0.000 0.243 13 D C -1.134 175.201 176.300 0.059 0.000 0.988 13 D CA -0.466 53.657 54.000 0.206 0.000 0.959 13 D CB 1.490 42.443 40.800 0.255 0.000 1.226 13 D HN 0.426 nan 8.370 nan 0.000 0.509 14 L N 1.395 122.600 121.223 -0.029 0.000 2.343 14 L HA 0.484 4.820 4.340 -0.006 0.000 0.278 14 L C -1.422 175.358 176.870 -0.151 0.000 0.996 14 L CA -0.432 54.248 54.840 -0.266 0.000 0.831 14 L CB 1.012 42.879 42.059 -0.320 0.000 1.232 14 L HN 0.254 nan 8.230 nan 0.000 0.413 15 I N 3.919 124.387 120.570 -0.171 0.000 2.339 15 I HA 0.451 4.617 4.170 -0.006 0.000 0.290 15 I C -0.123 175.937 176.117 -0.094 0.000 0.994 15 I CA 0.227 61.470 61.300 -0.095 0.000 1.191 15 I CB 1.629 39.558 38.000 -0.118 0.000 1.343 15 I HN 0.533 nan 8.210 nan 0.000 0.458 16 S N 7.175 122.832 115.700 -0.072 0.000 2.498 16 S HA 0.702 5.168 4.470 -0.006 0.000 0.317 16 S C -0.394 174.186 174.600 -0.033 0.000 1.090 16 S CA -0.706 57.436 58.200 -0.097 0.000 1.089 16 S CB 0.840 63.989 63.200 -0.085 0.000 0.997 16 S HN 0.333 nan 8.310 nan 0.000 0.470 17 L N 2.310 123.513 121.223 -0.034 0.000 2.331 17 L HA 0.710 5.046 4.340 -0.006 0.000 0.275 17 L C -0.155 176.762 176.870 0.079 0.000 1.022 17 L CA -0.703 54.174 54.840 0.062 0.000 0.812 17 L CB 1.685 43.842 42.059 0.163 0.000 1.257 17 L HN 0.430 nan 8.230 nan 0.000 0.435 18 T N 1.164 115.795 114.554 0.129 0.000 2.840 18 T HA 0.313 4.660 4.350 -0.006 0.000 0.287 18 T C -0.340 174.471 174.700 0.185 0.000 0.991 18 T CA -0.833 61.357 62.100 0.150 0.000 0.964 18 T CB 1.321 70.240 68.868 0.086 0.000 0.954 18 T HN 0.710 nan 8.240 nan 0.000 0.438 19 N N 2.143 120.995 118.700 0.253 0.000 2.476 19 N HA 0.225 4.962 4.740 -0.006 0.000 0.287 19 N C 1.221 176.775 175.510 0.074 0.000 1.262 19 N CA -0.968 52.159 53.050 0.129 0.000 0.980 19 N CB 0.677 39.164 38.487 -0.000 0.000 1.163 19 N HN 0.583 nan 8.380 nan 0.000 0.592 20 K N -1.216 119.198 120.400 0.023 0.000 2.147 20 K HA -0.030 4.286 4.320 -0.006 0.000 0.205 20 K C 1.297 177.916 176.600 0.031 0.000 1.049 20 K CA 1.236 57.536 56.287 0.022 0.000 0.936 20 K CB -0.473 32.030 32.500 0.005 0.000 0.722 20 K HN 0.540 nan 8.250 nan 0.000 0.446 21 A N 0.486 123.327 122.820 0.035 0.000 2.239 21 A HA 0.184 4.501 4.320 -0.006 0.000 0.209 21 A C 1.530 179.153 177.584 0.065 0.000 1.171 21 A CA 0.849 52.912 52.037 0.044 0.000 0.768 21 A CB -0.614 18.411 19.000 0.042 0.000 0.790 21 A HN 0.688 nan 8.150 nan 0.000 0.478 22 G N -1.997 106.853 108.800 0.084 0.000 2.175 22 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.244 22 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.244 22 G C 0.155 175.123 174.900 0.114 0.000 0.982 22 G CA 0.067 45.216 45.100 0.081 0.000 0.641 22 G HN 0.792 nan 8.290 nan 0.000 0.527 23 V N 2.128 122.161 119.914 0.198 0.000 2.583 23 V HA 0.632 4.748 4.120 -0.006 0.000 0.287 23 V C 0.964 177.234 176.094 0.293 0.000 1.051 23 V CA 0.466 62.928 62.300 0.270 0.000 1.010 23 V CB 1.326 33.417 31.823 0.447 0.000 0.988 23 V HN 0.785 nan 8.190 nan 0.000 0.478 24 T N 3.536 118.176 114.554 0.144 0.000 2.855 24 T HA 0.810 5.156 4.350 -0.006 0.000 0.281 24 T C -0.744 173.881 174.700 -0.126 0.000 1.007 24 T CA -0.573 61.542 62.100 0.025 0.000 1.009 24 T CB 1.791 70.653 68.868 -0.010 0.000 0.983 24 T HN 0.560 nan 8.240 nan 0.000 0.455 25 I N 1.844 122.182 120.570 -0.388 0.000 2.865 25 I HA 0.711 4.877 4.170 -0.006 0.000 0.302 25 I C -1.076 174.585 176.117 -0.759 0.000 1.140 25 I CA -0.478 60.372 61.300 -0.750 0.000 1.021 25 I CB 2.241 39.376 38.000 -1.441 0.000 1.233 25 I HN 1.082 nan 8.210 nan 0.000 0.427 26 S N 4.371 119.470 115.700 -1.002 0.000 2.541 26 S HA 0.746 5.213 4.470 -0.006 0.000 0.271 26 S C -1.202 172.688 174.600 -1.183 0.000 1.133 26 S CA -0.648 57.041 58.200 -0.851 0.000 0.876 26 S CB 1.476 64.385 63.200 -0.485 0.000 1.105 26 S HN 0.441 nan 8.310 nan 0.000 0.470 27 F N 0.218 119.916 119.950 -0.420 0.000 2.640 27 F HA 0.834 5.357 4.527 -0.006 0.000 0.324 27 F C 0.499 176.058 175.800 -0.401 0.000 1.077 27 F CA -0.728 57.013 58.000 -0.432 0.000 0.965 27 F CB 2.394 41.220 39.000 -0.290 0.000 1.351 27 F HN 0.724 nan 8.300 nan 0.000 0.487 28 T N 0.068 114.501 114.554 -0.201 0.000 2.909 28 T HA 0.226 4.572 4.350 -0.006 0.000 0.299 28 T C 0.166 174.759 174.700 -0.179 0.000 1.073 28 T CA -0.808 61.175 62.100 -0.194 0.000 0.999 28 T CB 0.898 69.651 68.868 -0.191 0.000 1.098 28 T HN 0.706 nan 8.240 nan 0.000 0.477 29 N N 3.511 122.240 118.700 0.049 0.000 2.461 29 N HA 0.015 4.751 4.740 -0.006 0.000 0.188 29 N C 0.437 175.975 175.510 0.045 0.000 1.134 29 N CA -0.136 53.007 53.050 0.155 0.000 0.878 29 N CB -0.297 38.540 38.487 0.582 0.000 0.972 29 N HN 0.423 nan 8.380 nan 0.000 0.456 30 L N 1.088 122.311 121.223 0.001 0.000 2.385 30 L HA 0.429 4.766 4.340 -0.006 0.000 0.285 30 L C 0.976 177.772 176.870 -0.124 0.000 1.125 30 L CA 0.622 55.477 54.840 0.026 0.000 0.890 30 L CB -0.355 41.732 42.059 0.046 0.000 1.251 30 L HN 0.435 nan 8.230 nan 0.000 0.445 31 G N 3.612 112.355 108.800 -0.095 0.000 2.141 31 G HA2 -0.052 3.904 3.960 -0.006 0.000 0.242 31 G HA3 -0.052 3.904 3.960 -0.006 0.000 0.242 31 G C 0.710 175.208 174.900 -0.670 0.000 0.982 31 G CA -0.058 44.932 45.100 -0.184 0.000 0.662 31 G HN 1.933 nan 8.290 nan 0.000 0.527 32 A N -0.981 121.111 122.820 -1.212 0.000 2.364 32 A HA -0.073 4.243 4.320 -0.006 0.000 0.288 32 A C 0.781 177.809 177.584 -0.926 0.000 1.433 32 A CA 2.535 53.551 52.037 -1.700 0.000 0.757 32 A CB -1.132 16.556 19.000 -2.187 0.000 1.098 32 A HN 1.773 nan 8.150 nan 0.000 0.380 33 R N 0.118 120.202 120.500 -0.693 0.000 2.778 33 R HA 0.778 5.115 4.340 -0.006 0.000 0.277 33 R C -0.121 175.977 176.300 -0.336 0.000 0.977 33 R CA -0.846 55.018 56.100 -0.394 0.000 0.950 33 R CB 1.028 31.093 30.300 -0.392 0.000 1.165 33 R HN 0.748 nan 8.270 nan 0.000 0.474 34 I N 3.868 124.268 120.570 -0.285 0.000 2.428 34 I HA 0.093 4.260 4.170 -0.006 0.000 0.289 34 I C 0.020 175.884 176.117 -0.421 0.000 1.019 34 I CA -0.228 60.768 61.300 -0.507 0.000 1.351 34 I CB 1.550 39.078 38.000 -0.785 0.000 1.412 34 I HN 0.535 nan 8.210 nan 0.000 0.513 35 V N 5.302 124.919 119.914 -0.495 0.000 3.048 35 V HA 0.242 4.358 4.120 -0.006 0.000 0.241 35 V C 0.041 176.013 176.094 -0.203 0.000 1.129 35 V CA 0.596 62.763 62.300 -0.220 0.000 1.128 35 V CB -0.083 31.574 31.823 -0.276 0.000 0.849 35 V HN 0.840 nan 8.190 nan 0.000 0.475 36 D N -2.515 117.662 120.400 -0.372 0.000 2.622 36 D HA 0.346 4.982 4.640 -0.006 0.000 0.255 36 D C -2.448 173.707 176.300 -0.241 0.000 1.246 36 D CA -0.386 53.503 54.000 -0.185 0.000 0.795 36 D CB 2.100 42.883 40.800 -0.028 0.000 1.369 36 D HN -0.081 nan 8.370 nan 0.000 0.425 37 W N 3.017 124.148 121.300 -0.281 0.000 3.089 37 W HA 0.421 5.077 4.660 -0.006 0.000 0.333 37 W C -1.587 174.853 176.519 -0.133 0.000 1.053 37 W CA -0.431 56.723 57.345 -0.319 0.000 1.257 37 W CB 0.789 30.046 29.460 -0.338 0.000 1.281 37 W HN 0.339 nan 8.180 nan 0.000 0.427 38 Q N 3.928 123.761 119.800 0.054 0.000 2.377 38 Q HA 0.513 4.849 4.340 -0.006 0.000 0.271 38 Q C -0.977 174.962 176.000 -0.102 0.000 1.077 38 Q CA -1.075 54.685 55.803 -0.072 0.000 0.820 38 Q CB 3.829 32.505 28.738 -0.102 0.000 1.347 38 Q HN 0.310 nan 8.270 nan 0.000 0.444 39 K N 1.902 122.220 120.400 -0.137 0.000 2.507 39 K HA 0.133 4.449 4.320 -0.006 0.000 0.252 39 K C -1.187 175.363 176.600 -0.083 0.000 0.943 39 K CA -0.335 55.891 56.287 -0.102 0.000 0.808 39 K CB 0.949 33.370 32.500 -0.132 0.000 1.142 39 K HN 0.602 nan 8.250 nan 0.000 0.426 40 D N 3.273 123.641 120.400 -0.053 0.000 2.686 40 D HA -0.195 4.441 4.640 -0.006 0.000 0.235 40 D C 0.641 176.897 176.300 -0.073 0.000 1.160 40 D CA 1.795 55.766 54.000 -0.049 0.000 0.645 40 D CB -1.098 39.679 40.800 -0.038 0.000 1.039 40 D HN 1.106 nan 8.370 nan 0.000 0.423 41 G N -0.367 108.374 108.800 -0.098 0.000 2.168 41 G HA2 -0.380 3.576 3.960 -0.006 0.000 0.263 41 G HA3 -0.380 3.576 3.960 -0.006 0.000 0.263 41 G C 0.306 175.074 174.900 -0.219 0.000 0.977 41 G CA 0.802 45.815 45.100 -0.144 0.000 0.659 41 G HN 0.569 nan 8.290 nan 0.000 0.533 42 K N 0.642 120.927 120.400 -0.192 0.000 2.244 42 K HA 0.440 4.756 4.320 -0.006 0.000 0.260 42 K C -0.102 176.384 176.600 -0.190 0.000 0.951 42 K CA -0.929 55.242 56.287 -0.194 0.000 0.826 42 K CB 0.491 32.935 32.500 -0.093 0.000 1.108 42 K HN 0.260 nan 8.250 nan 0.000 0.433 43 H N 5.334 124.385 119.070 -0.032 0.000 2.899 43 H HA 0.023 4.575 4.556 -0.006 0.000 0.303 43 H C 0.943 176.266 175.328 -0.008 0.000 1.042 43 H CA 0.297 56.335 56.048 -0.017 0.000 1.479 43 H CB 0.788 30.567 29.762 0.027 0.000 1.493 43 H HN 0.536 nan 8.280 nan 0.000 0.534 44 L N 4.217 125.493 121.223 0.089 0.000 2.509 44 L HA 0.149 4.485 4.340 -0.006 0.000 0.222 44 L C 1.151 178.136 176.870 0.192 0.000 1.123 44 L CA 0.600 55.486 54.840 0.078 0.000 0.856 44 L CB 0.094 42.074 42.059 -0.133 0.000 0.985 44 L HN 0.483 nan 8.230 nan 0.000 0.456 45 I N -3.542 117.095 120.570 0.111 0.000 3.145 45 I HA 0.409 4.575 4.170 -0.006 0.000 0.313 45 I C -0.853 175.222 176.117 -0.070 0.000 1.122 45 I CA -1.055 60.231 61.300 -0.023 0.000 0.987 45 I CB 2.017 39.922 38.000 -0.158 0.000 1.236 45 I HN -0.268 nan 8.210 nan 0.000 0.453 46 L N 2.161 123.289 121.223 -0.157 0.000 2.312 46 L HA 0.859 5.195 4.340 -0.006 0.000 0.281 46 L C 0.315 177.062 176.870 -0.205 0.000 1.070 46 L CA -0.269 54.371 54.840 -0.333 0.000 0.805 46 L CB 1.190 42.842 42.059 -0.678 0.000 1.174 46 L HN 0.963 nan 8.230 nan 0.000 0.434 47 G N 1.752 110.421 108.800 -0.219 0.000 2.547 47 G HA2 0.492 4.448 3.960 -0.006 0.000 0.291 47 G HA3 0.492 4.448 3.960 -0.006 0.000 0.291 47 G C -1.552 173.080 174.900 -0.447 0.000 1.471 47 G CA -0.646 44.321 45.100 -0.222 0.000 0.798 47 G HN 0.291 nan 8.290 nan 0.000 0.504 48 F N -0.408 119.408 119.950 -0.224 0.000 2.457 48 F HA 0.415 4.938 4.527 -0.006 0.000 0.330 48 F C 1.012 176.837 175.800 0.043 0.000 1.069 48 F CA -0.915 56.853 58.000 -0.387 0.000 1.009 48 F CB 1.794 40.279 39.000 -0.858 0.000 1.276 48 F HN 0.352 nan 8.300 nan 0.000 0.492 49 D N -0.426 120.109 120.400 0.225 0.000 2.367 49 D HA 0.037 4.673 4.640 -0.006 0.000 0.207 49 D C 0.078 176.373 176.300 -0.008 0.000 1.034 49 D CA 0.659 54.799 54.000 0.233 0.000 0.861 49 D CB 0.504 41.412 40.800 0.180 0.000 0.943 49 D HN 0.396 nan 8.370 nan 0.000 0.515 50 S N -1.163 114.346 115.700 -0.318 0.000 2.579 50 S HA 0.588 5.054 4.470 -0.006 0.000 0.272 50 S C 0.743 174.917 174.600 -0.711 0.000 1.141 50 S CA -0.381 57.313 58.200 -0.844 0.000 0.843 50 S CB 2.074 65.010 63.200 -0.441 0.000 1.122 50 S HN -0.083 nan 8.310 nan 0.000 0.468 51 A N 1.291 123.595 122.820 -0.860 0.000 1.978 51 A HA -0.069 4.247 4.320 -0.006 0.000 0.220 51 A C 1.970 179.518 177.584 -0.061 0.000 1.170 51 A CA 2.030 53.941 52.037 -0.209 0.000 0.636 51 A CB -0.899 18.041 19.000 -0.101 0.000 0.810 51 A HN 0.891 nan 8.150 nan 0.000 0.448 52 K N -0.207 120.090 120.400 -0.172 0.000 2.211 52 K HA -0.116 4.200 4.320 -0.006 0.000 0.203 52 K C 1.881 178.348 176.600 -0.221 0.000 1.050 52 K CA 1.391 57.587 56.287 -0.152 0.000 0.945 52 K CB -0.127 32.273 32.500 -0.167 0.000 0.732 52 K HN 0.631 nan 8.250 nan 0.000 0.451 53 E N -0.847 119.149 120.200 -0.341 0.000 2.077 53 E HA -0.202 4.144 4.350 -0.006 0.000 0.193 53 E C 1.658 177.809 176.600 -0.748 0.000 0.989 53 E CA 1.391 57.386 56.400 -0.675 0.000 0.800 53 E CB -0.082 29.102 29.700 -0.860 0.000 0.746 53 E HN 0.409 nan 8.360 nan 0.000 0.452 54 Y N 0.463 120.635 120.300 -0.214 0.000 2.200 54 Y HA -0.167 4.380 4.550 -0.006 0.000 0.290 54 Y C 2.164 178.011 175.900 -0.088 0.000 1.137 54 Y CA 0.834 58.944 58.100 0.016 0.000 1.163 54 Y CB 0.000 38.547 38.460 0.144 0.000 0.988 54 Y HN 0.026 nan 8.280 nan 0.000 0.518 55 L N -0.510 120.738 121.223 0.042 0.000 2.217 55 L HA -0.149 4.188 4.340 -0.006 0.000 0.211 55 L C 1.812 178.627 176.870 -0.091 0.000 1.107 55 L CA 1.306 56.131 54.840 -0.025 0.000 0.783 55 L CB -0.276 41.764 42.059 -0.032 0.000 0.919 55 L HN 0.315 nan 8.230 nan 0.000 0.442 56 E N -0.369 119.729 120.200 -0.171 0.000 2.251 56 E HA -0.048 4.298 4.350 -0.006 0.000 0.194 56 E C 1.783 178.239 176.600 -0.241 0.000 0.964 56 E CA 0.343 56.627 56.400 -0.193 0.000 0.868 56 E CB 0.401 29.970 29.700 -0.218 0.000 0.828 56 E HN 0.454 nan 8.360 nan 0.000 0.481 57 K N 0.083 120.255 120.400 -0.380 0.000 2.161 57 K HA 0.056 4.373 4.320 -0.006 0.000 0.205 57 K C 0.256 176.755 176.600 -0.168 0.000 1.035 57 K CA 0.563 56.617 56.287 -0.389 0.000 0.970 57 K CB 0.523 32.563 32.500 -0.767 0.000 0.866 57 K HN -0.136 nan 8.250 nan 0.000 0.461 58 D N -1.196 119.182 120.400 -0.038 0.000 2.688 58 D HA 0.227 4.863 4.640 -0.006 0.000 0.210 58 D C -0.838 175.637 176.300 0.293 0.000 1.333 58 D CA -0.291 53.804 54.000 0.158 0.000 0.920 58 D CB 1.689 42.630 40.800 0.236 0.000 1.554 58 D HN 0.098 nan 8.370 nan 0.000 0.579 59 A N 3.104 125.993 122.820 0.116 0.000 2.238 59 A HA 0.042 4.358 4.320 -0.006 0.000 0.208 59 A C 0.881 178.474 177.584 0.014 0.000 1.177 59 A CA 0.643 52.739 52.037 0.098 0.000 0.804 59 A CB -0.365 18.615 19.000 -0.033 0.000 0.823 59 A HN 0.629 nan 8.150 nan 0.000 0.482 60 Y N 0.015 120.420 120.300 0.175 0.000 2.476 60 Y HA 0.101 4.647 4.550 -0.007 0.000 0.283 60 Y C -1.509 174.370 175.900 -0.034 0.000 1.109 60 Y CA -0.701 57.333 58.100 -0.111 0.000 1.246 60 Y CB -0.734 37.432 38.460 -0.490 0.000 1.068 60 Y HN 0.150 nan 8.280 nan 0.000 0.552 61 P HA 0.006 nan 4.420 nan 0.000 0.261 61 P C 0.922 178.398 177.300 0.292 0.000 1.183 61 P CA 1.981 65.373 63.100 0.487 0.000 0.761 61 P CB 0.398 32.359 31.700 0.436 0.000 0.785 62 G N 1.996 110.944 108.800 0.247 0.000 2.189 62 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.267 62 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.267 62 G C 0.521 175.459 174.900 0.064 0.000 0.975 62 G CA 0.212 45.374 45.100 0.103 0.000 0.644 62 G HN 0.877 nan 8.290 nan 0.000 0.537 63 A N -0.280 122.588 122.820 0.080 0.000 2.366 63 A HA 0.663 4.980 4.320 -0.006 0.000 0.249 63 A C 0.716 178.358 177.584 0.096 0.000 1.084 63 A CA 1.047 53.103 52.037 0.031 0.000 0.794 63 A CB 0.396 19.439 19.000 0.071 0.000 1.034 63 A HN 0.692 nan 8.150 nan 0.000 0.491 64 T N 1.239 115.815 114.554 0.038 0.000 2.780 64 T HA 0.473 4.820 4.350 -0.006 0.000 0.294 64 T C 0.021 174.811 174.700 0.151 0.000 0.949 64 T CA 0.012 62.178 62.100 0.109 0.000 1.074 64 T CB 0.249 69.106 68.868 -0.019 0.000 0.910 64 T HN 1.108 nan 8.240 nan 0.000 0.501 65 V N 1.306 121.278 119.914 0.097 0.000 2.628 65 V HA 1.095 5.211 4.120 -0.006 0.000 0.306 65 V C 0.180 176.269 176.094 -0.008 0.000 1.045 65 V CA -0.354 61.962 62.300 0.026 0.000 0.905 65 V CB 1.370 33.057 31.823 -0.226 0.000 0.997 65 V HN 1.062 nan 8.190 nan 0.000 0.436 66 G N 3.202 112.014 108.800 0.019 0.000 2.335 66 G HA2 0.440 4.397 3.960 -0.006 0.000 0.291 66 G HA3 0.440 4.397 3.960 -0.006 0.000 0.291 66 G C -2.911 171.934 174.900 -0.091 0.000 1.261 66 G CA 0.129 45.158 45.100 -0.119 0.000 0.871 66 G HN 0.458 nan 8.290 nan 0.000 0.491 67 P HA 0.064 nan 4.420 nan 0.000 0.219 67 P C 0.896 177.885 177.300 -0.517 0.000 1.146 67 P CA 1.850 64.680 63.100 -0.450 0.000 0.808 67 P CB -0.039 31.373 31.700 -0.481 0.000 0.779 68 T N -2.906 111.514 114.554 -0.223 0.000 2.791 68 T HA 0.740 5.086 4.350 -0.006 0.000 0.288 68 T C -0.191 174.510 174.700 0.003 0.000 0.999 68 T CA -1.071 60.976 62.100 -0.089 0.000 0.952 68 T CB 1.479 70.401 68.868 0.091 0.000 0.938 68 T HN 0.035 nan 8.240 nan 0.000 0.444 69 A N 2.953 125.758 122.820 -0.025 0.000 2.363 69 A HA 0.872 5.188 4.320 -0.006 0.000 0.270 69 A C 1.149 178.801 177.584 0.114 0.000 1.121 69 A CA 0.354 52.468 52.037 0.128 0.000 0.800 69 A CB -0.530 18.483 19.000 0.023 0.000 1.052 69 A HN 2.274 nan 8.150 nan 0.000 0.493 70 G N 1.669 110.546 108.800 0.129 0.000 2.582 70 G HA2 -0.068 3.888 3.960 -0.006 0.000 0.222 70 G HA3 -0.068 3.888 3.960 -0.006 0.000 0.222 70 G C -0.504 174.253 174.900 -0.238 0.000 1.311 70 G CA -0.456 44.539 45.100 -0.175 0.000 0.915 70 G HN 1.018 nan 8.290 nan 0.000 0.528 71 R N -0.815 119.564 120.500 -0.201 0.000 2.349 71 R HA 0.651 4.988 4.340 -0.006 0.000 0.299 71 R C -0.266 175.986 176.300 -0.080 0.000 1.027 71 R CA -0.516 55.496 56.100 -0.146 0.000 0.958 71 R CB 1.312 31.523 30.300 -0.150 0.000 1.047 71 R HN 0.407 nan 8.270 nan 0.000 0.468 72 I N 2.646 123.185 120.570 -0.051 0.000 2.382 72 I HA 0.146 4.312 4.170 -0.006 0.000 0.285 72 I C 0.208 176.305 176.117 -0.033 0.000 1.007 72 I CA -0.653 60.629 61.300 -0.030 0.000 1.142 72 I CB 1.534 39.527 38.000 -0.011 0.000 1.289 72 I HN 0.420 nan 8.210 nan 0.000 0.453 73 K N 6.976 127.356 120.400 -0.034 0.000 2.472 73 K HA -0.076 4.241 4.320 -0.006 0.000 0.280 73 K C -0.049 176.537 176.600 -0.023 0.000 1.028 73 K CA 0.477 56.745 56.287 -0.031 0.000 1.045 73 K CB 0.299 32.781 32.500 -0.031 0.000 0.902 73 K HN 0.627 nan 8.250 nan 0.000 0.478 74 D N 3.151 123.538 120.400 -0.022 0.000 3.039 74 D HA -0.201 4.435 4.640 -0.006 0.000 0.222 74 D C 0.654 176.944 176.300 -0.017 0.000 1.179 74 D CA 1.506 55.496 54.000 -0.017 0.000 0.880 74 D CB -1.401 39.389 40.800 -0.015 0.000 1.115 74 D HN 1.047 nan 8.370 nan 0.000 0.416 75 G N -0.205 108.583 108.800 -0.021 0.000 2.233 75 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.270 75 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.270 75 G C 0.138 175.019 174.900 -0.031 0.000 1.011 75 G CA 0.661 45.744 45.100 -0.028 0.000 0.762 75 G HN 0.530 nan 8.290 nan 0.000 0.511 76 L N 0.916 122.128 121.223 -0.019 0.000 2.272 76 L HA 0.722 5.058 4.340 -0.006 0.000 0.289 76 L C 0.391 177.264 176.870 0.005 0.000 1.032 76 L CA -0.772 54.065 54.840 -0.006 0.000 0.810 76 L CB 1.634 43.689 42.059 -0.006 0.000 1.205 76 L HN 0.498 nan 8.230 nan 0.000 0.422 77 V N 1.524 121.456 119.914 0.029 0.000 3.001 77 V HA 0.636 4.753 4.120 -0.006 0.000 0.314 77 V C -0.702 175.456 176.094 0.107 0.000 1.099 77 V CA -1.041 61.286 62.300 0.046 0.000 0.989 77 V CB 1.931 33.766 31.823 0.021 0.000 1.040 77 V HN 0.679 nan 8.190 nan 0.000 0.434 78 K N 2.355 122.811 120.400 0.094 0.000 2.339 78 K HA 0.727 5.043 4.320 -0.006 0.000 0.264 78 K C -1.504 175.178 176.600 0.137 0.000 0.986 78 K CA -0.518 55.842 56.287 0.123 0.000 0.866 78 K CB 1.619 34.160 32.500 0.068 0.000 1.103 78 K HN 0.744 nan 8.250 nan 0.000 0.441 79 I N 2.512 123.223 120.570 0.234 0.000 2.439 79 I HA 0.095 4.262 4.170 -0.006 0.000 0.283 79 I C -0.253 175.974 176.117 0.183 0.000 1.023 79 I CA -0.476 60.918 61.300 0.156 0.000 1.100 79 I CB 1.877 39.875 38.000 -0.003 0.000 1.238 79 I HN 0.610 nan 8.210 nan 0.000 0.445 80 S N 4.667 120.429 115.700 0.105 0.000 3.697 80 S HA -0.176 4.290 4.470 -0.006 0.000 0.388 80 S C 1.205 175.855 174.600 0.083 0.000 0.941 80 S CA 0.781 59.031 58.200 0.084 0.000 1.247 80 S CB -1.134 62.111 63.200 0.075 0.000 0.904 80 S HN 1.377 nan 8.310 nan 0.000 0.518 81 G N -0.073 108.769 108.800 0.070 0.000 2.168 81 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.263 81 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.263 81 G C -0.118 174.805 174.900 0.039 0.000 0.977 81 G CA 1.003 46.130 45.100 0.047 0.000 0.659 81 G HN 0.680 nan 8.290 nan 0.000 0.533 82 K N 0.311 120.758 120.400 0.079 0.000 2.259 82 K HA 0.441 4.757 4.320 -0.006 0.000 0.252 82 K C -1.186 175.419 176.600 0.008 0.000 0.936 82 K CA -0.970 55.314 56.287 -0.004 0.000 0.810 82 K CB 1.242 33.708 32.500 -0.057 0.000 1.143 82 K HN 0.023 nan 8.250 nan 0.000 0.427 83 D N 1.418 121.742 120.400 -0.126 0.000 2.256 83 D HA 0.249 4.885 4.640 -0.006 0.000 0.250 83 D C -0.943 175.203 176.300 -0.257 0.000 1.093 83 D CA 0.310 54.262 54.000 -0.079 0.000 0.882 83 D CB 0.551 41.302 40.800 -0.081 0.000 1.185 83 D HN 0.233 nan 8.370 nan 0.000 0.437 84 Y N 0.797 121.071 120.300 -0.043 0.000 2.442 84 Y HA 0.440 4.989 4.550 -0.000 0.000 0.344 84 Y C -0.238 175.612 175.900 -0.083 0.000 0.976 84 Y CA -1.035 57.028 58.100 -0.062 0.000 1.040 84 Y CB 1.279 39.690 38.460 -0.081 0.000 1.228 84 Y HN 0.123 nan 8.280 nan 0.000 0.451 85 I N 4.106 124.716 120.570 0.067 0.000 2.336 85 I HA 0.366 4.533 4.170 -0.006 0.000 0.292 85 I C -0.414 175.684 176.117 -0.031 0.000 0.991 85 I CA -0.178 61.124 61.300 0.004 0.000 1.227 85 I CB 0.679 38.672 38.000 -0.011 0.000 1.366 85 I HN 0.374 nan 8.210 nan 0.000 0.466 86 L N 4.280 125.448 121.223 -0.091 0.000 2.400 86 L HA 0.440 4.776 4.340 -0.006 0.000 0.264 86 L C 0.796 177.633 176.870 -0.055 0.000 1.061 86 L CA -0.950 53.793 54.840 -0.161 0.000 0.799 86 L CB 0.504 42.367 42.059 -0.327 0.000 1.240 86 L HN 0.608 nan 8.230 nan 0.000 0.461 87 N N 1.173 119.866 118.700 -0.012 0.000 2.412 87 N HA -0.045 4.691 4.740 -0.006 0.000 0.254 87 N C -1.063 174.471 175.510 0.040 0.000 1.232 87 N CA 0.222 53.296 53.050 0.041 0.000 0.880 87 N CB 0.565 39.109 38.487 0.095 0.000 1.076 87 N HN 0.521 nan 8.380 nan 0.000 0.458 88 Q N 2.298 122.118 119.800 0.034 0.000 2.394 88 Q HA 0.174 4.510 4.340 -0.006 0.000 0.259 88 Q C 0.100 176.124 176.000 0.041 0.000 1.021 88 Q CA -0.716 55.104 55.803 0.029 0.000 0.805 88 Q CB 0.912 29.658 28.738 0.014 0.000 1.226 88 Q HN 0.648 nan 8.270 nan 0.000 0.476 89 N N 1.363 120.095 118.700 0.053 0.000 2.205 89 N HA -0.029 4.707 4.740 -0.006 0.000 0.201 89 N C -0.248 175.294 175.510 0.054 0.000 1.128 89 N CA 0.035 53.125 53.050 0.067 0.000 0.867 89 N CB 0.870 39.422 38.487 0.108 0.000 0.996 89 N HN 0.483 nan 8.380 nan 0.000 0.503 90 E N 0.744 120.961 120.200 0.029 0.000 2.731 90 E HA 0.395 4.742 4.350 -0.006 0.000 0.248 90 E C 0.206 176.809 176.600 0.004 0.000 1.084 90 E CA -0.211 56.197 56.400 0.014 0.000 0.776 90 E CB 0.306 30.000 29.700 -0.010 0.000 1.404 90 E HN 0.280 nan 8.360 nan 0.000 0.395 91 G N 5.101 113.908 108.800 0.012 0.000 2.596 91 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.295 91 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.295 91 G C -1.573 173.330 174.900 0.004 0.000 1.240 91 G CA 0.143 45.247 45.100 0.007 0.000 0.985 91 G HN 0.545 nan 8.290 nan 0.000 0.555 92 P HA 0.193 nan 4.420 nan 0.000 0.253 92 P C 0.447 177.742 177.300 -0.009 0.000 1.260 92 P CA 0.630 63.728 63.100 -0.004 0.000 0.800 92 P CB 0.378 32.074 31.700 -0.008 0.000 1.162 93 Q N -0.143 119.650 119.800 -0.012 0.000 2.214 93 Q HA 0.394 4.730 4.340 -0.006 0.000 0.251 93 Q C -0.188 175.806 176.000 -0.011 0.000 0.936 93 Q CA 0.177 55.967 55.803 -0.021 0.000 0.894 93 Q CB 0.793 29.506 28.738 -0.041 0.000 1.252 93 Q HN -0.180 nan 8.270 nan 0.000 0.448 94 T N 2.526 117.073 114.554 -0.011 0.000 2.781 94 T HA 0.444 4.790 4.350 -0.006 0.000 0.305 94 T C -1.061 173.634 174.700 -0.008 0.000 1.001 94 T CA -0.447 61.663 62.100 0.016 0.000 0.950 94 T CB -0.020 68.862 68.868 0.024 0.000 0.955 94 T HN 0.320 nan 8.240 nan 0.000 0.471 95 L N 5.304 126.517 121.223 -0.017 0.000 2.296 95 L HA 0.470 4.807 4.340 -0.006 0.000 0.286 95 L C 0.031 176.893 176.870 -0.013 0.000 1.023 95 L CA -0.033 54.721 54.840 -0.144 0.000 0.812 95 L CB 0.115 42.062 42.059 -0.187 0.000 1.223 95 L HN 0.669 nan 8.230 nan 0.000 0.421 96 H N 4.419 123.497 119.070 0.012 0.000 2.604 96 H HA -0.160 4.392 4.556 -0.006 0.000 0.321 96 H C 1.293 176.692 175.328 0.118 0.000 1.132 96 H CA 0.909 56.977 56.048 0.032 0.000 1.129 96 H CB -1.319 28.436 29.762 -0.011 0.000 1.526 96 H HN 1.129 nan 8.280 nan 0.000 0.415 97 G N -1.691 107.260 108.800 0.252 0.000 2.184 97 G HA2 0.044 4.001 3.960 -0.006 0.000 0.264 97 G HA3 0.044 4.001 3.960 -0.006 0.000 0.264 97 G C 1.002 176.096 174.900 0.324 0.000 0.975 97 G CA 1.127 46.388 45.100 0.268 0.000 0.642 97 G HN 1.871 nan 8.290 nan 0.000 0.536 98 G N -0.899 108.063 108.800 0.270 0.000 2.525 98 G HA2 0.427 4.384 3.960 -0.006 0.000 0.685 98 G HA3 0.427 4.384 3.960 -0.006 0.000 0.685 98 G C -0.205 174.833 174.900 0.229 0.000 1.290 98 G CA 0.475 45.712 45.100 0.229 0.000 0.915 98 G HN 1.869 nan 8.290 nan 0.000 0.548 99 E N 0.329 120.632 120.200 0.173 0.000 2.390 99 E HA 0.466 4.812 4.350 -0.006 0.000 0.261 99 E C -0.017 176.663 176.600 0.134 0.000 1.076 99 E CA 0.317 56.813 56.400 0.159 0.000 0.905 99 E CB 0.551 30.314 29.700 0.105 0.000 0.984 99 E HN 0.613 nan 8.360 nan 0.000 0.427 100 E N -0.053 120.205 120.200 0.097 0.000 2.269 100 E HA -0.210 4.136 4.350 -0.006 0.000 0.223 100 E C -0.454 176.146 176.600 -0.000 0.000 1.244 100 E CA 0.956 57.352 56.400 -0.006 0.000 0.713 100 E CB -1.693 28.009 29.700 0.004 0.000 1.178 100 E HN 0.566 nan 8.360 nan 0.000 0.370 101 S N -0.413 115.329 115.700 0.071 0.000 2.632 101 S HA 0.396 4.862 4.470 -0.006 0.000 0.267 101 S C 1.944 176.592 174.600 0.080 0.000 1.193 101 S CA 0.025 58.319 58.200 0.157 0.000 1.003 101 S CB 0.606 63.996 63.200 0.316 0.000 1.073 101 S HN 0.414 nan 8.310 nan 0.000 0.553 102 I N 0.766 121.457 120.570 0.201 0.000 2.530 102 I HA -0.149 4.018 4.170 -0.006 0.000 0.257 102 I C 1.970 178.303 176.117 0.359 0.000 1.179 102 I CA 1.829 63.272 61.300 0.239 0.000 1.440 102 I CB -0.828 37.350 38.000 0.297 0.000 1.087 102 I HN 0.743 nan 8.210 nan 0.000 0.440 103 H N 1.233 120.412 119.070 0.183 0.000 2.547 103 H HA 0.013 4.565 4.556 -0.007 0.000 0.272 103 H C 1.816 177.171 175.328 0.045 0.000 0.989 103 H CA 1.351 57.456 56.048 0.094 0.000 1.214 103 H CB -0.881 28.887 29.762 0.009 0.000 1.389 103 H HN 0.566 nan 8.280 nan 0.000 0.577 104 T N -2.114 112.157 114.554 -0.472 0.000 3.060 104 T HA 0.150 4.496 4.350 -0.006 0.000 0.249 104 T C 0.621 175.273 174.700 -0.080 0.000 1.079 104 T CA -0.535 61.366 62.100 -0.332 0.000 1.013 104 T CB 0.412 69.036 68.868 -0.407 0.000 0.975 104 T HN -0.045 nan 8.240 nan 0.000 0.518 105 K N 1.403 121.826 120.400 0.039 0.000 2.098 105 K HA 0.517 4.833 4.320 -0.006 0.000 0.261 105 K C -0.321 176.431 176.600 0.254 0.000 0.987 105 K CA -0.949 55.395 56.287 0.094 0.000 0.916 105 K CB 1.331 33.839 32.500 0.012 0.000 1.039 105 K HN 0.262 nan 8.250 nan 0.000 0.455 106 L N 2.309 123.647 121.223 0.191 0.000 2.278 106 L HA 0.220 4.556 4.340 -0.006 0.000 0.287 106 L C -0.378 176.709 176.870 0.362 0.000 1.072 106 L CA -0.655 54.350 54.840 0.276 0.000 0.819 106 L CB 0.255 42.426 42.059 0.188 0.000 1.176 106 L HN 0.327 nan 8.230 nan 0.000 0.435 107 W N 2.143 123.535 121.300 0.154 0.000 2.375 107 W HA 0.387 5.044 4.660 -0.006 0.000 0.336 107 W C 0.811 177.501 176.519 0.285 0.000 1.160 107 W CA -0.761 56.710 57.345 0.210 0.000 1.266 107 W CB 0.931 30.560 29.460 0.281 0.000 1.195 107 W HN 0.429 nan 8.180 nan 0.000 0.599 108 T N -0.123 114.676 114.554 0.408 0.000 2.816 108 T HA 0.647 4.993 4.350 -0.006 0.000 0.282 108 T C -0.917 174.003 174.700 0.367 0.000 0.993 108 T CA -0.243 62.018 62.100 0.268 0.000 0.994 108 T CB 1.041 69.967 68.868 0.097 0.000 1.025 108 T HN 0.450 nan 8.240 nan 0.000 0.529 109 Y N -2.417 117.931 120.300 0.080 0.000 2.656 109 Y HA 0.776 5.322 4.550 -0.006 0.000 0.334 109 Y C -1.317 174.513 175.900 -0.116 0.000 1.179 109 Y CA -1.288 56.749 58.100 -0.104 0.000 1.050 109 Y CB 1.312 39.520 38.460 -0.420 0.000 1.308 109 Y HN 0.760 nan 8.280 nan 0.000 0.456 110 E N 1.446 121.652 120.200 0.010 0.000 2.308 110 E HA 0.580 4.926 4.350 -0.006 0.000 0.275 110 E C -1.730 174.881 176.600 0.019 0.000 0.890 110 E CA -1.214 55.174 56.400 -0.020 0.000 0.754 110 E CB 3.345 33.020 29.700 -0.041 0.000 1.207 110 E HN 0.531 nan 8.360 nan 0.000 0.426 111 V N 2.224 122.164 119.914 0.043 0.000 2.394 111 V HA 0.345 4.461 4.120 -0.006 0.000 0.282 111 V C -0.204 175.893 176.094 0.003 0.000 1.031 111 V CA -0.329 61.982 62.300 0.019 0.000 0.881 111 V CB 1.662 33.519 31.823 0.057 0.000 0.982 111 V HN 0.674 nan 8.190 nan 0.000 0.451 112 T N 3.445 117.994 114.554 -0.007 0.000 2.791 112 T HA 0.253 4.599 4.350 -0.006 0.000 0.288 112 T C -0.613 174.090 174.700 0.005 0.000 0.999 112 T CA -0.345 61.754 62.100 -0.002 0.000 0.952 112 T CB 0.987 69.851 68.868 -0.007 0.000 0.938 112 T HN 0.721 nan 8.240 nan 0.000 0.444 113 D N 3.331 123.737 120.400 0.010 0.000 2.347 113 D HA 0.230 4.866 4.640 -0.006 0.000 0.235 113 D C 0.367 176.672 176.300 0.008 0.000 1.149 113 D CA -0.511 53.497 54.000 0.014 0.000 0.850 113 D CB 0.750 41.561 40.800 0.018 0.000 1.061 113 D HN 0.417 nan 8.370 nan 0.000 0.487 114 L N 3.212 124.439 121.223 0.007 0.000 2.818 114 L HA 0.347 4.684 4.340 -0.006 0.000 0.243 114 L C 1.771 178.641 176.870 -0.001 0.000 1.185 114 L CA 0.012 54.852 54.840 0.000 0.000 0.988 114 L CB 0.065 42.121 42.059 -0.005 0.000 1.292 114 L HN 0.717 nan 8.230 nan 0.000 0.519 115 G N 1.030 109.832 108.800 0.004 0.000 4.951 115 G HA2 -0.431 3.526 3.960 -0.006 0.000 0.295 115 G HA3 -0.431 3.526 3.960 -0.006 0.000 0.295 115 G C 1.025 175.923 174.900 -0.003 0.000 1.540 115 G CA 0.460 45.561 45.100 0.002 0.000 1.044 115 G HN 0.337 nan 8.290 nan 0.000 0.731 116 A N 1.063 123.875 122.820 -0.014 0.000 2.167 116 A HA 0.526 4.842 4.320 -0.006 0.000 0.214 116 A C 0.948 178.508 177.584 -0.039 0.000 1.151 116 A CA 2.147 54.167 52.037 -0.028 0.000 0.735 116 A CB -0.095 18.885 19.000 -0.033 0.000 0.802 116 A HN 0.838 nan 8.150 nan 0.000 0.467 117 E N -0.787 119.401 120.200 -0.019 0.000 2.314 117 E HA 0.557 4.904 4.350 -0.006 0.000 0.272 117 E C -1.938 174.675 176.600 0.021 0.000 0.884 117 E CA -0.526 55.870 56.400 -0.007 0.000 0.753 117 E CB 2.266 31.959 29.700 -0.011 0.000 1.213 117 E HN -0.047 nan 8.360 nan 0.000 0.432 118 V N 3.599 123.546 119.914 0.057 0.000 2.604 118 V HA 0.350 4.467 4.120 -0.006 0.000 0.305 118 V C -0.767 175.364 176.094 0.061 0.000 1.043 118 V CA -0.662 61.674 62.300 0.061 0.000 0.888 118 V CB 1.891 33.768 31.823 0.089 0.000 0.995 118 V HN 0.714 nan 8.190 nan 0.000 0.429 119 Q N 2.711 122.522 119.800 0.018 0.000 2.337 119 Q HA 0.703 5.040 4.340 -0.006 0.000 0.266 119 Q C -1.376 174.578 176.000 -0.077 0.000 1.023 119 Q CA -0.676 55.117 55.803 -0.016 0.000 0.829 119 Q CB 2.854 31.581 28.738 -0.018 0.000 1.306 119 Q HN 0.569 nan 8.270 nan 0.000 0.449 120 V N 2.716 122.533 119.914 -0.162 0.000 2.326 120 V HA 0.309 4.426 4.120 -0.006 0.000 0.281 120 V C -0.473 175.379 176.094 -0.404 0.000 1.015 120 V CA -0.720 61.371 62.300 -0.347 0.000 0.823 120 V CB 1.222 32.745 31.823 -0.500 0.000 1.009 120 V HN 0.590 nan 8.190 nan 0.000 0.436 121 K N 5.001 125.213 120.400 -0.313 0.000 2.292 121 K HA 0.543 4.860 4.320 -0.006 0.000 0.270 121 K C -1.246 175.257 176.600 -0.162 0.000 1.062 121 K CA -0.404 55.790 56.287 -0.155 0.000 0.916 121 K CB 0.514 32.994 32.500 -0.033 0.000 1.166 121 K HN 0.446 nan 8.250 nan 0.000 0.458 122 F N 1.356 121.374 119.950 0.115 0.000 2.399 122 F HA 0.341 4.865 4.527 -0.006 0.000 0.334 122 F C 0.458 176.543 175.800 0.475 0.000 1.097 122 F CA -0.324 57.840 58.000 0.274 0.000 1.076 122 F CB 1.954 40.998 39.000 0.072 0.000 1.162 122 F HN 0.330 nan 8.300 nan 0.000 0.495 123 S N 2.744 118.880 115.700 0.725 0.000 2.570 123 S HA 0.857 5.323 4.470 -0.006 0.000 0.286 123 S C -1.651 173.030 174.600 0.135 0.000 1.099 123 S CA -0.634 57.837 58.200 0.451 0.000 0.913 123 S CB 2.299 65.622 63.200 0.205 0.000 1.085 123 S HN 0.483 nan 8.310 nan 0.000 0.480 124 L N 1.484 122.565 121.223 -0.237 0.000 2.653 124 L HA 0.641 4.977 4.340 -0.006 0.000 0.257 124 L C -1.876 174.788 176.870 -0.343 0.000 0.969 124 L CA -0.392 54.125 54.840 -0.539 0.000 0.869 124 L CB 1.821 43.026 42.059 -1.424 0.000 1.439 124 L HN 0.506 nan 8.230 nan 0.000 0.414 125 V N 2.246 121.999 119.914 -0.268 0.000 2.417 125 V HA 0.594 4.710 4.120 -0.006 0.000 0.291 125 V C -0.151 175.839 176.094 -0.174 0.000 1.024 125 V CA -0.451 61.743 62.300 -0.177 0.000 0.861 125 V CB 1.720 33.474 31.823 -0.115 0.000 0.985 125 V HN 0.772 nan 8.190 nan 0.000 0.436 126 S N 5.024 120.637 115.700 -0.145 0.000 2.410 126 S HA 0.382 4.849 4.470 -0.006 0.000 0.304 126 S C 0.080 174.641 174.600 -0.065 0.000 1.095 126 S CA -0.737 57.399 58.200 -0.107 0.000 1.089 126 S CB -0.137 63.005 63.200 -0.096 0.000 0.968 126 S HN 0.803 nan 8.310 nan 0.000 0.480 127 N N 3.540 122.213 118.700 -0.044 0.000 2.453 127 N HA 0.105 4.842 4.740 -0.006 0.000 0.253 127 N C -0.414 175.099 175.510 0.004 0.000 1.252 127 N CA -0.164 52.873 53.050 -0.022 0.000 0.917 127 N CB 0.294 38.772 38.487 -0.015 0.000 1.117 127 N HN 0.670 nan 8.380 nan 0.000 0.442 128 D N 0.036 120.439 120.400 0.004 0.000 2.533 128 D HA 0.172 4.808 4.640 -0.006 0.000 0.236 128 D C 1.262 177.587 176.300 0.041 0.000 1.137 128 D CA 1.741 55.754 54.000 0.021 0.000 0.867 128 D CB 0.089 40.898 40.800 0.014 0.000 1.170 128 D HN 0.688 nan 8.370 nan 0.000 0.474 129 G N 2.530 111.369 108.800 0.065 0.000 2.225 129 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.254 129 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.254 129 G C 0.656 175.614 174.900 0.096 0.000 0.988 129 G CA 0.405 45.551 45.100 0.077 0.000 0.625 129 G HN 0.725 nan 8.290 nan 0.000 0.527 130 T N 1.871 116.487 114.554 0.103 0.000 2.778 130 T HA 0.307 4.653 4.350 -0.006 0.000 0.282 130 T C 1.105 175.930 174.700 0.209 0.000 0.983 130 T CA 1.085 63.253 62.100 0.114 0.000 1.193 130 T CB 0.120 69.030 68.868 0.070 0.000 0.938 130 T HN 0.609 nan 8.240 nan 0.000 0.523 131 N N 2.053 120.853 118.700 0.165 0.000 2.713 131 N HA -0.251 4.486 4.740 -0.006 0.000 0.251 131 N C 1.139 176.720 175.510 0.119 0.000 1.117 131 N CA 1.990 55.158 53.050 0.197 0.000 0.770 131 N CB -1.324 37.351 38.487 0.313 0.000 1.137 131 N HN 1.134 nan 8.380 nan 0.000 0.566 132 G N -2.820 106.025 108.800 0.075 0.000 2.213 132 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.236 132 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.236 132 G C -0.101 174.744 174.900 -0.092 0.000 0.991 132 G CA 0.164 45.248 45.100 -0.026 0.000 0.629 132 G HN 0.398 nan 8.290 nan 0.000 0.517 133 Y N 1.941 122.243 120.300 0.002 0.000 2.377 133 Y HA 0.471 5.018 4.550 -0.005 0.000 0.330 133 Y C -1.721 174.129 175.900 -0.083 0.000 1.108 133 Y CA -1.993 56.073 58.100 -0.057 0.000 1.308 133 Y CB 0.660 39.110 38.460 -0.016 0.000 1.216 133 Y HN -0.006 nan 8.280 nan 0.000 0.518 134 P HA 0.204 nan 4.420 nan 0.000 0.269 134 P C 0.193 177.493 177.300 -0.001 0.000 1.209 134 P CA 0.294 63.359 63.100 -0.059 0.000 0.776 134 P CB 1.036 32.627 31.700 -0.181 0.000 0.876 135 G N 1.360 110.158 108.800 -0.003 0.000 2.677 135 G HA2 0.438 4.394 3.960 -0.006 0.000 0.283 135 G HA3 0.438 4.394 3.960 -0.006 0.000 0.283 135 G C -1.265 173.623 174.900 -0.020 0.000 1.221 135 G CA -0.840 44.248 45.100 -0.019 0.000 0.851 135 G HN 0.531 nan 8.290 nan 0.000 0.504 136 K N -0.667 119.716 120.400 -0.028 0.000 2.180 136 K HA 0.617 4.933 4.320 -0.006 0.000 0.251 136 K C -0.658 175.897 176.600 -0.075 0.000 1.014 136 K CA -0.230 56.031 56.287 -0.044 0.000 0.913 136 K CB 1.305 33.779 32.500 -0.043 0.000 1.008 136 K HN 0.298 nan 8.250 nan 0.000 0.490 137 I N 1.647 122.156 120.570 -0.102 0.000 2.382 137 I HA 0.143 4.310 4.170 -0.006 0.000 0.286 137 I C -0.619 175.401 176.117 -0.162 0.000 1.002 137 I CA -0.716 60.483 61.300 -0.169 0.000 1.135 137 I CB 1.748 39.610 38.000 -0.231 0.000 1.288 137 I HN 0.628 nan 8.210 nan 0.000 0.448 138 E N 7.703 127.812 120.200 -0.151 0.000 2.089 138 E HA 0.457 4.803 4.350 -0.006 0.000 0.284 138 E C -0.825 175.712 176.600 -0.105 0.000 1.023 138 E CA -0.278 56.058 56.400 -0.108 0.000 0.819 138 E CB 1.140 30.801 29.700 -0.065 0.000 1.076 138 E HN 0.483 nan 8.360 nan 0.000 0.396 139 M N 1.707 121.263 119.600 -0.073 0.000 2.578 139 M HA 0.418 4.895 4.480 -0.006 0.000 0.321 139 M C -0.245 176.174 176.300 0.198 0.000 1.182 139 M CA -0.782 54.546 55.300 0.046 0.000 0.965 139 M CB 2.127 34.809 32.600 0.136 0.000 1.694 139 M HN 0.392 nan 8.290 nan 0.000 0.461 140 S N 0.940 116.818 115.700 0.296 0.000 2.546 140 S HA 0.785 5.251 4.470 -0.006 0.000 0.272 140 S C -1.440 173.326 174.600 0.276 0.000 1.140 140 S CA -0.775 57.632 58.200 0.345 0.000 0.920 140 S CB 1.712 65.040 63.200 0.214 0.000 1.083 140 S HN 0.476 nan 8.310 nan 0.000 0.476 141 V N 2.896 122.947 119.914 0.228 0.000 2.483 141 V HA 0.568 4.685 4.120 -0.006 0.000 0.297 141 V C -0.314 175.734 176.094 -0.076 0.000 1.027 141 V CA -0.446 61.788 62.300 -0.110 0.000 0.855 141 V CB 1.822 33.434 31.823 -0.351 0.000 0.995 141 V HN 1.025 nan 8.190 nan 0.000 0.424 142 T N 4.563 119.007 114.554 -0.183 0.000 2.758 142 T HA 0.474 4.820 4.350 -0.006 0.000 0.285 142 T C -0.500 174.052 174.700 -0.245 0.000 0.981 142 T CA -0.343 61.692 62.100 -0.108 0.000 0.965 142 T CB 0.286 69.154 68.868 0.001 0.000 0.927 142 T HN 0.565 nan 8.240 nan 0.000 0.448 143 H N 2.082 121.080 119.070 -0.120 0.000 2.459 143 H HA 0.571 5.123 4.556 -0.006 0.000 0.332 143 H C 0.070 175.313 175.328 -0.142 0.000 1.094 143 H CA -0.373 55.572 56.048 -0.172 0.000 1.224 143 H CB 1.627 30.907 29.762 -0.803 0.000 1.449 143 H HN 0.718 nan 8.280 nan 0.000 0.484 144 S N 2.993 118.825 115.700 0.220 0.000 2.570 144 S HA 0.642 5.108 4.470 -0.006 0.000 0.286 144 S C -1.133 173.727 174.600 0.432 0.000 1.099 144 S CA -0.846 57.483 58.200 0.215 0.000 0.913 144 S CB 2.414 65.686 63.200 0.120 0.000 1.085 144 S HN 0.360 nan 8.310 nan 0.000 0.480 145 F N 1.933 121.977 119.950 0.157 0.000 2.578 145 F HA 0.676 5.199 4.527 -0.006 0.000 0.311 145 F C -1.323 174.541 175.800 0.107 0.000 1.094 145 F CA -0.753 57.341 58.000 0.157 0.000 0.923 145 F CB 1.945 41.018 39.000 0.122 0.000 1.230 145 F HN 0.957 nan 8.300 nan 0.000 0.450 146 D N 1.719 121.847 120.400 -0.453 0.000 2.614 146 D HA 0.259 4.896 4.640 -0.006 0.000 0.264 146 D C -0.194 175.810 176.300 -0.493 0.000 1.092 146 D CA -0.504 53.295 54.000 -0.335 0.000 1.071 146 D CB 0.684 41.391 40.800 -0.154 0.000 1.443 146 D HN 0.332 nan 8.370 nan 0.000 0.528 147 D N -0.792 119.460 120.400 -0.246 0.000 2.371 147 D HA -0.031 4.605 4.640 -0.006 0.000 0.221 147 D C 0.106 176.311 176.300 -0.159 0.000 0.986 147 D CA 0.661 54.550 54.000 -0.184 0.000 0.899 147 D CB 0.040 40.786 40.800 -0.090 0.000 0.902 147 D HN 0.375 nan 8.370 nan 0.000 0.530 148 D N 0.491 120.788 120.400 -0.171 0.000 2.342 148 D HA 0.004 4.640 4.640 -0.006 0.000 0.221 148 D C 0.137 176.371 176.300 -0.112 0.000 1.101 148 D CA -0.105 53.832 54.000 -0.104 0.000 0.837 148 D CB 0.246 41.010 40.800 -0.061 0.000 0.938 148 D HN 0.008 nan 8.370 nan 0.000 0.508 149 N N 1.102 119.668 118.700 -0.224 0.000 2.741 149 N HA -0.170 4.566 4.740 -0.006 0.000 0.250 149 N C -0.485 175.179 175.510 0.256 0.000 1.115 149 N CA 0.755 53.795 53.050 -0.018 0.000 0.724 149 N CB -1.190 37.380 38.487 0.138 0.000 1.090 149 N HN 0.399 nan 8.380 nan 0.000 0.558 150 K N 0.011 120.465 120.400 0.090 0.000 2.213 150 K HA 0.273 4.589 4.320 -0.006 0.000 0.270 150 K C -0.125 176.766 176.600 0.485 0.000 1.002 150 K CA -0.636 55.815 56.287 0.273 0.000 0.868 150 K CB 1.133 33.689 32.500 0.094 0.000 1.093 150 K HN 0.139 nan 8.250 nan 0.000 0.454 151 W N 5.595 127.122 121.300 0.379 0.000 2.314 151 W HA 0.317 4.974 4.660 -0.006 0.000 0.310 151 W C -0.904 175.773 176.519 0.263 0.000 1.075 151 W CA -1.145 56.371 57.345 0.285 0.000 1.253 151 W CB 0.532 29.895 29.460 -0.163 0.000 1.238 151 W HN 0.398 nan 8.180 nan 0.000 0.440 152 K N 7.075 127.645 120.400 0.284 0.000 2.270 152 K HA 0.600 4.916 4.320 -0.006 0.000 0.255 152 K C -1.234 175.343 176.600 -0.037 0.000 0.936 152 K CA -0.669 55.617 56.287 -0.001 0.000 0.809 152 K CB 1.175 33.698 32.500 0.040 0.000 1.131 152 K HN 0.561 nan 8.250 nan 0.000 0.427 153 I N 3.528 123.991 120.570 -0.178 0.000 2.382 153 I HA 0.235 4.401 4.170 -0.006 0.000 0.286 153 I C -0.882 175.132 176.117 -0.172 0.000 1.002 153 I CA -0.937 60.200 61.300 -0.271 0.000 1.135 153 I CB 1.384 39.193 38.000 -0.318 0.000 1.288 153 I HN 0.632 nan 8.210 nan 0.000 0.448 154 H N 6.135 124.996 119.070 -0.347 0.000 2.589 154 H HA 0.492 5.044 4.556 -0.006 0.000 0.335 154 H C -1.706 173.494 175.328 -0.213 0.000 1.019 154 H CA -0.461 55.487 56.048 -0.166 0.000 1.213 154 H CB 0.912 30.628 29.762 -0.077 0.000 1.472 154 H HN 0.346 nan 8.280 nan 0.000 0.508 155 Y N 2.809 122.856 120.300 -0.421 0.000 2.342 155 Y HA 0.390 4.937 4.550 -0.006 0.000 0.334 155 Y C 0.165 175.962 175.900 -0.172 0.000 1.067 155 Y CA -0.548 57.480 58.100 -0.120 0.000 1.128 155 Y CB 1.440 40.026 38.460 0.210 0.000 1.200 155 Y HN 0.589 nan 8.280 nan 0.000 0.464 156 E N 1.613 121.917 120.200 0.173 0.000 2.340 156 E HA 0.885 5.231 4.350 -0.006 0.000 0.273 156 E C -1.437 175.277 176.600 0.189 0.000 0.891 156 E CA -1.315 55.191 56.400 0.177 0.000 0.757 156 E CB 2.563 32.321 29.700 0.097 0.000 1.231 156 E HN 0.634 nan 8.360 nan 0.000 0.439 157 A N 2.113 124.997 122.820 0.107 0.000 2.594 157 A HA 0.703 5.019 4.320 -0.006 0.000 0.296 157 A C -1.621 175.884 177.584 -0.132 0.000 1.061 157 A CA -0.562 51.377 52.037 -0.164 0.000 0.689 157 A CB 1.019 19.562 19.000 -0.761 0.000 1.280 157 A HN 0.518 nan 8.150 nan 0.000 0.406 158 I N 1.026 121.492 120.570 -0.173 0.000 2.571 158 I HA 0.501 4.667 4.170 -0.006 0.000 0.289 158 I C -0.082 175.946 176.117 -0.149 0.000 1.115 158 I CA -0.493 60.737 61.300 -0.116 0.000 1.045 158 I CB 2.306 40.273 38.000 -0.055 0.000 1.238 158 I HN 0.565 nan 8.210 nan 0.000 0.424 159 S N 2.596 118.221 115.700 -0.126 0.000 2.537 159 S HA 0.354 4.820 4.470 -0.006 0.000 0.301 159 S C 0.183 174.747 174.600 -0.060 0.000 1.092 159 S CA -0.467 57.668 58.200 -0.108 0.000 1.048 159 S CB 1.568 64.701 63.200 -0.111 0.000 1.053 159 S HN 0.605 nan 8.310 nan 0.000 0.501 160 D N 2.037 122.408 120.400 -0.048 0.000 2.323 160 D HA 0.223 4.859 4.640 -0.006 0.000 0.209 160 D C -0.060 176.229 176.300 -0.018 0.000 0.973 160 D CA 1.065 55.048 54.000 -0.028 0.000 0.874 160 D CB 0.302 41.088 40.800 -0.023 0.000 0.930 160 D HN 0.443 nan 8.370 nan 0.000 0.521 161 K N 0.214 120.600 120.400 -0.024 0.000 2.482 161 K HA 0.248 4.564 4.320 -0.006 0.000 0.257 161 K C -1.196 175.389 176.600 -0.024 0.000 0.969 161 K CA -0.891 55.386 56.287 -0.016 0.000 0.842 161 K CB 1.894 34.385 32.500 -0.014 0.000 1.359 161 K HN -0.261 nan 8.250 nan 0.000 0.441 162 D N 1.445 121.837 120.400 -0.013 0.000 2.450 162 D HA 0.086 4.722 4.640 -0.006 0.000 0.247 162 D C -0.049 176.220 176.300 -0.052 0.000 1.162 162 D CA 0.938 54.930 54.000 -0.013 0.000 0.879 162 D CB 1.122 41.929 40.800 0.010 0.000 1.163 162 D HN 0.372 nan 8.370 nan 0.000 0.472 163 T N 0.071 114.605 114.554 -0.032 0.000 2.618 163 T HA 0.584 4.930 4.350 -0.006 0.000 0.293 163 T C -1.469 173.250 174.700 0.031 0.000 1.093 163 T CA -0.580 61.497 62.100 -0.038 0.000 1.061 163 T CB 0.826 69.689 68.868 -0.007 0.000 1.498 163 T HN 0.114 nan 8.240 nan 0.000 0.494 164 V N 0.592 120.571 119.914 0.107 0.000 2.604 164 V HA 0.950 5.067 4.120 -0.006 0.000 0.305 164 V C -1.313 174.919 176.094 0.230 0.000 1.043 164 V CA -0.804 61.585 62.300 0.149 0.000 0.888 164 V CB 1.342 33.245 31.823 0.134 0.000 0.995 164 V HN 0.748 nan 8.190 nan 0.000 0.429 165 F N 3.532 123.441 119.950 -0.068 0.000 2.605 165 F HA 0.739 5.262 4.527 -0.007 0.000 0.320 165 F C -0.551 175.099 175.800 -0.249 0.000 1.159 165 F CA -0.445 57.422 58.000 -0.222 0.000 0.999 165 F CB 2.240 41.017 39.000 -0.373 0.000 1.258 165 F HN 0.770 nan 8.300 nan 0.000 0.464 166 N N 6.053 124.379 118.700 -0.624 0.000 2.926 166 N HA 0.275 5.011 4.740 -0.006 0.000 0.201 166 N C -3.292 171.925 175.510 -0.489 0.000 1.419 166 N CA -1.003 51.809 53.050 -0.397 0.000 0.838 166 N CB 1.442 39.849 38.487 -0.134 0.000 1.534 166 N HN 0.152 nan 8.380 nan 0.000 0.569 167 P HA 0.424 nan 4.420 nan 0.000 0.281 167 P C -0.427 176.610 177.300 -0.439 0.000 1.281 167 P CA -0.163 62.603 63.100 -0.558 0.000 0.811 167 P CB 1.902 33.224 31.700 -0.631 0.000 1.154 168 T N -2.110 112.302 114.554 -0.237 0.000 2.754 168 T HA 0.658 5.005 4.350 -0.006 0.000 0.296 168 T C -1.093 173.678 174.700 0.119 0.000 1.205 168 T CA -0.711 61.320 62.100 -0.115 0.000 1.009 168 T CB 0.828 69.662 68.868 -0.055 0.000 1.368 168 T HN 0.466 nan 8.240 nan 0.000 0.509 169 G N 0.562 109.499 108.800 0.228 0.000 2.422 169 G HA2 0.442 4.398 3.960 -0.006 0.000 0.317 169 G HA3 0.442 4.398 3.960 -0.006 0.000 0.317 169 G C -0.280 174.748 174.900 0.213 0.000 1.210 169 G CA -0.192 45.087 45.100 0.299 0.000 0.930 169 G HN 0.743 nan 8.290 nan 0.000 0.468 170 H N 3.071 122.191 119.070 0.084 0.000 2.605 170 H HA 0.195 4.747 4.556 -0.006 0.000 0.308 170 H C 0.746 176.051 175.328 -0.037 0.000 1.080 170 H CA -0.156 55.888 56.048 -0.007 0.000 1.119 170 H CB 0.293 30.041 29.762 -0.023 0.000 1.479 170 H HN 0.283 nan 8.280 nan 0.000 0.537 171 V N 1.195 121.172 119.914 0.104 0.000 2.963 171 V HA 0.030 4.146 4.120 -0.006 0.000 0.306 171 V C -0.751 175.250 176.094 -0.155 0.000 1.077 171 V CA 0.064 62.362 62.300 -0.004 0.000 1.124 171 V CB 0.630 32.402 31.823 -0.085 0.000 0.987 171 V HN 0.274 nan 8.190 nan 0.000 0.487 172 Y N 5.195 125.421 120.300 -0.124 0.000 2.341 172 Y HA 0.567 5.114 4.550 -0.006 0.000 0.338 172 Y C -0.189 175.571 175.900 -0.234 0.000 0.965 172 Y CA -0.368 57.680 58.100 -0.087 0.000 1.108 172 Y CB 1.642 40.077 38.460 -0.042 0.000 1.180 172 Y HN 0.574 nan 8.280 nan 0.000 0.458 173 F N 2.081 122.161 119.950 0.216 0.000 2.403 173 F HA 0.447 4.970 4.527 -0.006 0.000 0.326 173 F C 0.248 176.117 175.800 0.115 0.000 1.081 173 F CA -0.734 57.381 58.000 0.191 0.000 1.041 173 F CB 1.225 40.382 39.000 0.262 0.000 1.234 173 F HN 0.418 nan 8.300 nan 0.000 0.503 174 N N 2.019 120.925 118.700 0.344 0.000 3.112 174 N HA 0.119 4.855 4.740 -0.006 0.000 0.231 174 N C -0.325 175.382 175.510 0.329 0.000 1.385 174 N CA -0.113 53.090 53.050 0.254 0.000 0.790 174 N CB 0.365 38.888 38.487 0.060 0.000 1.563 174 N HN 0.608 nan 8.380 nan 0.000 0.613 175 L N 0.803 122.355 121.223 0.547 0.000 2.549 175 L HA 0.015 4.351 4.340 -0.006 0.000 0.230 175 L C 1.387 178.307 176.870 0.083 0.000 1.162 175 L CA 0.441 55.379 54.840 0.164 0.000 0.834 175 L CB -0.252 41.732 42.059 -0.126 0.000 0.947 175 L HN 0.374 nan 8.230 nan 0.000 0.452 176 N N 0.931 119.747 118.700 0.194 0.000 2.457 176 N HA -0.047 4.690 4.740 -0.006 0.000 0.180 176 N C 1.632 177.205 175.510 0.105 0.000 1.050 176 N CA 1.089 54.217 53.050 0.130 0.000 0.906 176 N CB 0.305 38.889 38.487 0.161 0.000 0.968 176 N HN 0.449 nan 8.380 nan 0.000 0.445 177 G N 1.128 110.004 108.800 0.127 0.000 2.155 177 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.257 177 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.257 177 G C -0.344 174.660 174.900 0.173 0.000 0.983 177 G CA 0.546 45.740 45.100 0.158 0.000 0.676 177 G HN 0.462 nan 8.290 nan 0.000 0.528 178 D N -0.846 119.625 120.400 0.119 0.000 2.686 178 D HA 0.667 5.303 4.640 -0.006 0.000 0.249 178 D C 1.076 177.401 176.300 0.041 0.000 1.260 178 D CA 0.329 54.390 54.000 0.101 0.000 0.910 178 D CB 0.994 41.852 40.800 0.096 0.000 1.323 178 D HN 0.406 nan 8.370 nan 0.000 0.561 179 A N 2.570 125.386 122.820 -0.006 0.000 2.076 179 A HA -0.122 4.194 4.320 -0.006 0.000 0.220 179 A C 1.692 179.262 177.584 -0.024 0.000 1.160 179 A CA 1.799 53.780 52.037 -0.093 0.000 0.653 179 A CB -0.326 18.579 19.000 -0.158 0.000 0.801 179 A HN 0.554 nan 8.150 nan 0.000 0.455 180 S N -0.739 114.977 115.700 0.026 0.000 2.671 180 S HA 0.170 4.636 4.470 -0.006 0.000 0.220 180 S C 0.108 174.730 174.600 0.036 0.000 0.951 180 S CA -0.252 57.968 58.200 0.034 0.000 0.932 180 S CB -0.142 63.086 63.200 0.048 0.000 0.777 180 S HN 0.565 nan 8.310 nan 0.000 0.508 181 E N 1.861 122.083 120.200 0.036 0.000 2.165 181 E HA 0.361 4.707 4.350 -0.006 0.000 0.266 181 E C -0.833 175.788 176.600 0.035 0.000 0.889 181 E CA -0.434 55.998 56.400 0.053 0.000 0.756 181 E CB 1.793 31.541 29.700 0.081 0.000 1.131 181 E HN 0.294 nan 8.360 nan 0.000 0.411 182 S N 1.596 117.315 115.700 0.032 0.000 2.572 182 S HA 0.019 4.485 4.470 -0.006 0.000 0.279 182 S C 1.002 175.606 174.600 0.007 0.000 1.341 182 S CA -0.606 57.596 58.200 0.004 0.000 1.043 182 S CB 0.764 63.975 63.200 0.018 0.000 0.887 182 S HN 0.437 nan 8.310 nan 0.000 0.516 183 V N 2.446 122.317 119.914 -0.072 0.000 3.499 183 V HA 0.211 4.327 4.120 -0.006 0.000 0.308 183 V C 1.572 177.648 176.094 -0.030 0.000 1.319 183 V CA 0.840 62.960 62.300 -0.299 0.000 1.194 183 V CB -1.381 30.077 31.823 -0.609 0.000 1.072 183 V HN 0.979 nan 8.190 nan 0.000 0.426 184 E N 2.576 122.875 120.200 0.165 0.000 2.401 184 E HA -0.239 4.107 4.350 -0.006 0.000 0.199 184 E C 1.421 177.912 176.600 -0.181 0.000 1.023 184 E CA 1.401 57.916 56.400 0.191 0.000 0.859 184 E CB -0.458 29.427 29.700 0.308 0.000 0.780 184 E HN 0.768 nan 8.360 nan 0.000 0.523 185 N N 0.350 118.946 118.700 -0.174 0.000 2.270 185 N HA -0.020 4.716 4.740 -0.006 0.000 0.198 185 N C -0.618 174.948 175.510 0.094 0.000 1.117 185 N CA -0.047 52.779 53.050 -0.373 0.000 0.845 185 N CB -0.156 38.213 38.487 -0.198 0.000 0.980 185 N HN 0.134 nan 8.380 nan 0.000 0.486 186 H N -0.379 118.654 119.070 -0.062 0.000 2.496 186 H HA 0.688 5.241 4.556 -0.006 0.000 0.342 186 H C 0.477 175.809 175.328 0.006 0.000 1.170 186 H CA -0.448 55.591 56.048 -0.014 0.000 1.274 186 H CB 1.335 31.063 29.762 -0.057 0.000 1.538 186 H HN 0.223 nan 8.280 nan 0.000 0.542 187 G N 0.793 109.665 108.800 0.120 0.000 2.371 187 G HA2 0.473 4.429 3.960 -0.006 0.000 0.326 187 G HA3 0.473 4.429 3.960 -0.006 0.000 0.326 187 G C -1.296 173.590 174.900 -0.023 0.000 1.127 187 G CA -0.413 44.760 45.100 0.122 0.000 0.885 187 G HN 0.469 nan 8.290 nan 0.000 0.477 188 L N 1.511 122.707 121.223 -0.045 0.000 2.385 188 L HA 0.766 5.102 4.340 -0.006 0.000 0.273 188 L C -0.085 176.763 176.870 -0.037 0.000 0.990 188 L CA -0.982 53.754 54.840 -0.175 0.000 0.821 188 L CB 1.922 43.628 42.059 -0.588 0.000 1.279 188 L HN 0.639 nan 8.230 nan 0.000 0.412 189 R N 5.133 125.589 120.500 -0.075 0.000 2.513 189 R HA 0.800 5.136 4.340 -0.006 0.000 0.301 189 R C -2.272 173.982 176.300 -0.076 0.000 0.968 189 R CA -0.778 55.310 56.100 -0.020 0.000 0.872 189 R CB 1.675 31.956 30.300 -0.032 0.000 1.177 189 R HN 0.670 nan 8.270 nan 0.000 0.444 190 L N 3.561 124.771 121.223 -0.021 0.000 2.516 190 L HA 0.527 4.863 4.340 -0.006 0.000 0.267 190 L C -0.956 175.905 176.870 -0.014 0.000 0.957 190 L CA -0.111 54.692 54.840 -0.061 0.000 0.860 190 L CB 2.154 44.143 42.059 -0.116 0.000 1.265 190 L HN 0.843 nan 8.230 nan 0.000 0.403 191 A N 4.538 127.339 122.820 -0.033 0.000 3.051 191 A HA 0.723 5.040 4.320 -0.006 0.000 0.257 191 A C 0.277 177.883 177.584 0.035 0.000 1.785 191 A CA 0.482 52.514 52.037 -0.007 0.000 1.420 191 A CB -1.068 17.913 19.000 -0.031 0.000 1.063 191 A HN 1.090 nan 8.150 nan 0.000 0.630 192 A N -0.315 122.550 122.820 0.076 0.000 2.381 192 A HA 0.626 4.943 4.320 -0.006 0.000 0.299 192 A C 0.578 178.249 177.584 0.146 0.000 1.049 192 A CA -0.263 51.858 52.037 0.140 0.000 0.715 192 A CB 1.038 20.192 19.000 0.258 0.000 1.222 192 A HN 0.328 nan 8.150 nan 0.000 0.428 193 S N 0.850 116.617 115.700 0.112 0.000 2.535 193 S HA 0.207 4.673 4.470 -0.006 0.000 0.214 193 S C 0.721 175.378 174.600 0.096 0.000 0.980 193 S CA 0.305 58.554 58.200 0.082 0.000 0.907 193 S CB 0.052 63.282 63.200 0.051 0.000 0.790 193 S HN 0.717 nan 8.310 nan 0.000 0.510 194 R N 0.036 120.618 120.500 0.136 0.000 2.836 194 R HA 0.659 4.995 4.340 -0.006 0.000 0.269 194 R C -1.197 175.214 176.300 0.184 0.000 1.010 194 R CA -0.810 55.374 56.100 0.141 0.000 0.930 194 R CB 1.827 32.184 30.300 0.096 0.000 1.218 194 R HN 0.301 nan 8.270 nan 0.000 0.473 195 F N -1.681 118.177 119.950 -0.154 0.000 2.692 195 F HA 0.748 5.271 4.527 -0.005 0.000 0.320 195 F C -1.473 174.196 175.800 -0.218 0.000 1.123 195 F CA -1.329 56.464 58.000 -0.344 0.000 0.961 195 F CB 1.456 39.993 39.000 -0.771 0.000 1.383 195 F HN 0.118 nan 8.300 nan 0.000 0.483 196 V N 2.878 122.417 119.914 -0.625 0.000 2.313 196 V HA 0.408 4.525 4.120 -0.006 0.000 0.278 196 V C -2.338 173.294 176.094 -0.769 0.000 1.017 196 V CA -1.780 60.187 62.300 -0.555 0.000 0.823 196 V CB 0.777 32.444 31.823 -0.259 0.000 1.010 196 V HN 0.526 nan 8.190 nan 0.000 0.443 197 P HA 0.406 nan 4.420 nan 0.000 0.276 197 P C -0.785 176.394 177.300 -0.202 0.000 1.244 197 P CA -0.361 62.422 63.100 -0.527 0.000 0.801 197 P CB 1.135 32.617 31.700 -0.363 0.000 1.006 198 L N 1.673 122.855 121.223 -0.069 0.000 2.322 198 L HA 0.372 4.708 4.340 -0.006 0.000 0.279 198 L C 2.032 178.881 176.870 -0.035 0.000 1.036 198 L CA -0.680 54.120 54.840 -0.066 0.000 0.807 198 L CB 1.254 43.266 42.059 -0.079 0.000 1.226 198 L HN 0.426 nan 8.230 nan 0.000 0.433 199 K N 1.130 121.504 120.400 -0.043 0.000 2.026 199 K HA -0.140 4.177 4.320 -0.006 0.000 0.208 199 K C -0.124 176.470 176.600 -0.009 0.000 1.048 199 K CA 2.043 58.315 56.287 -0.026 0.000 0.929 199 K CB 0.264 32.746 32.500 -0.030 0.000 0.713 199 K HN 0.920 nan 8.250 nan 0.000 0.439 200 D N -3.292 117.102 120.400 -0.010 0.000 3.182 200 D HA -0.132 4.504 4.640 -0.006 0.000 0.352 200 D C 0.137 176.436 176.300 -0.002 0.000 1.421 200 D CA -0.422 53.580 54.000 0.003 0.000 0.912 200 D CB 0.043 40.844 40.800 0.002 0.000 1.461 200 D HN 0.083 nan 8.370 nan 0.000 0.548 201 Q N -0.413 119.391 119.800 0.006 0.000 2.443 201 Q HA -0.133 4.204 4.340 -0.006 0.000 0.213 201 Q C 1.147 177.141 176.000 -0.010 0.000 0.982 201 Q CA 2.136 57.942 55.803 0.006 0.000 0.894 201 Q CB -0.640 28.109 28.738 0.018 0.000 0.947 201 Q HN 0.586 nan 8.270 nan 0.000 0.480 202 T N -2.912 111.631 114.554 -0.019 0.000 3.085 202 T HA 0.030 4.377 4.350 -0.006 0.000 0.263 202 T C 0.266 174.934 174.700 -0.054 0.000 1.127 202 T CA 0.698 62.780 62.100 -0.030 0.000 1.103 202 T CB -0.164 68.688 68.868 -0.026 0.000 0.921 202 T HN 0.632 nan 8.240 nan 0.000 0.510 203 E N 0.184 120.348 120.200 -0.060 0.000 3.628 203 E HA -0.172 4.174 4.350 -0.006 0.000 0.309 203 E C 0.211 176.749 176.600 -0.105 0.000 0.839 203 E CA 0.652 56.994 56.400 -0.096 0.000 1.123 203 E CB -2.282 27.342 29.700 -0.126 0.000 1.568 203 E HN 0.922 nan 8.360 nan 0.000 0.440 204 I N -1.703 118.820 120.570 -0.079 0.000 2.823 204 I HA 0.310 4.476 4.170 -0.006 0.000 0.290 204 I C 1.216 177.285 176.117 -0.079 0.000 1.091 204 I CA -1.186 60.068 61.300 -0.077 0.000 1.365 204 I CB 0.534 38.499 38.000 -0.058 0.000 1.427 204 I HN -0.115 nan 8.210 nan 0.000 0.583 205 V N 2.260 122.125 119.914 -0.082 0.000 2.843 205 V HA 0.190 4.306 4.120 -0.006 0.000 0.305 205 V C 1.442 177.492 176.094 -0.074 0.000 1.065 205 V CA -0.193 62.053 62.300 -0.090 0.000 1.116 205 V CB 0.796 32.564 31.823 -0.091 0.000 0.968 205 V HN 0.982 nan 8.190 nan 0.000 0.487 206 R N 2.673 123.122 120.500 -0.085 0.000 2.075 206 R HA 0.151 4.487 4.340 -0.006 0.000 0.232 206 R C 1.670 177.937 176.300 -0.056 0.000 1.126 206 R CA 1.778 57.839 56.100 -0.066 0.000 0.963 206 R CB -0.294 29.963 30.300 -0.072 0.000 0.858 206 R HN 1.350 nan 8.270 nan 0.000 0.435 207 G N -0.138 108.623 108.800 -0.065 0.000 2.367 207 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.181 207 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.181 207 G C -0.723 174.148 174.900 -0.049 0.000 1.000 207 G CA 0.064 45.135 45.100 -0.050 0.000 0.693 207 G HN 0.517 nan 8.290 nan 0.000 0.480 208 D N 0.148 120.511 120.400 -0.063 0.000 2.414 208 D HA 0.698 5.334 4.640 -0.006 0.000 0.241 208 D C -0.346 175.904 176.300 -0.084 0.000 1.008 208 D CA -0.930 53.036 54.000 -0.056 0.000 1.001 208 D CB 1.837 42.612 40.800 -0.041 0.000 1.277 208 D HN 0.225 nan 8.370 nan 0.000 0.538 209 I N 0.224 120.760 120.570 -0.058 0.000 2.436 209 I HA 0.333 4.499 4.170 -0.006 0.000 0.289 209 I C -0.597 175.517 176.117 -0.006 0.000 1.010 209 I CA -0.990 60.277 61.300 -0.054 0.000 1.098 209 I CB 2.134 40.118 38.000 -0.027 0.000 1.266 209 I HN 0.093 nan 8.210 nan 0.000 0.434 210 V N 4.407 124.342 119.914 0.036 0.000 2.715 210 V HA 0.314 4.431 4.120 -0.006 0.000 0.310 210 V C -0.268 175.922 176.094 0.159 0.000 1.054 210 V CA -0.771 61.597 62.300 0.114 0.000 0.928 210 V CB 2.157 34.096 31.823 0.193 0.000 1.007 210 V HN 0.679 nan 8.190 nan 0.000 0.437 211 D N 3.056 123.510 120.400 0.092 0.000 2.308 211 D HA 0.261 4.897 4.640 -0.006 0.000 0.251 211 D C 0.530 176.845 176.300 0.026 0.000 1.127 211 D CA -0.138 53.897 54.000 0.058 0.000 0.876 211 D CB 1.469 42.287 40.800 0.030 0.000 1.176 211 D HN 0.617 nan 8.370 nan 0.000 0.446 212 I N 0.006 120.568 120.570 -0.012 0.000 4.081 212 I HA 0.215 4.382 4.170 -0.006 0.000 0.333 212 I C 0.521 176.584 176.117 -0.091 0.000 1.413 212 I CA -0.761 60.476 61.300 -0.106 0.000 1.110 212 I CB 0.168 38.029 38.000 -0.232 0.000 1.082 212 I HN -0.073 nan 8.210 nan 0.000 0.402 213 K N 3.105 123.476 120.400 -0.048 0.000 2.524 213 K HA 0.015 4.331 4.320 -0.006 0.000 0.279 213 K C 0.133 176.689 176.600 -0.073 0.000 0.993 213 K CA 0.320 56.575 56.287 -0.054 0.000 1.030 213 K CB 0.002 32.483 32.500 -0.032 0.000 0.891 213 K HN 0.335 nan 8.250 nan 0.000 0.488 214 N N -0.458 118.187 118.700 -0.091 0.000 2.828 214 N HA -0.168 4.569 4.740 -0.006 0.000 0.248 214 N C 0.050 175.494 175.510 -0.110 0.000 1.044 214 N CA 1.786 54.780 53.050 -0.094 0.000 0.851 214 N CB -1.627 36.821 38.487 -0.065 0.000 1.136 214 N HN 0.877 nan 8.380 nan 0.000 0.572 215 T N -3.734 110.736 114.554 -0.139 0.000 2.922 215 T HA 0.397 4.743 4.350 -0.006 0.000 0.281 215 T C 0.806 175.379 174.700 -0.211 0.000 1.005 215 T CA -0.615 61.395 62.100 -0.151 0.000 0.982 215 T CB 1.672 70.444 68.868 -0.161 0.000 1.158 215 T HN -0.191 nan 8.240 nan 0.000 0.566 216 D N -0.008 120.274 120.400 -0.197 0.000 2.350 216 D HA 0.016 4.652 4.640 -0.006 0.000 0.216 216 D C 1.420 177.514 176.300 -0.343 0.000 0.968 216 D CA 0.676 54.529 54.000 -0.245 0.000 0.894 216 D CB -0.008 40.705 40.800 -0.146 0.000 0.909 216 D HN 0.437 nan 8.370 nan 0.000 0.520 217 L N 0.317 121.368 121.223 -0.287 0.000 2.653 217 L HA 0.100 4.436 4.340 -0.006 0.000 0.231 217 L C 0.541 177.292 176.870 -0.200 0.000 1.153 217 L CA -0.175 54.553 54.840 -0.187 0.000 0.933 217 L CB 0.301 42.236 42.059 -0.207 0.000 1.175 217 L HN -0.242 nan 8.230 nan 0.000 0.473 218 D N 0.075 120.244 120.400 -0.384 0.000 2.411 218 D HA 0.088 4.724 4.640 -0.006 0.000 0.225 218 D C 0.064 176.093 176.300 -0.452 0.000 1.156 218 D CA -0.148 53.687 54.000 -0.275 0.000 0.874 218 D CB 0.550 41.222 40.800 -0.213 0.000 1.034 218 D HN 0.010 nan 8.370 nan 0.000 0.502 219 F N 2.238 122.124 119.950 -0.106 0.000 2.668 219 F HA 0.297 4.820 4.527 -0.006 0.000 0.301 219 F C 2.073 177.817 175.800 -0.093 0.000 1.106 219 F CA -0.498 57.430 58.000 -0.119 0.000 1.289 219 F CB 0.335 39.235 39.000 -0.168 0.000 1.006 219 F HN 0.217 nan 8.300 nan 0.000 0.535 220 R N 0.135 120.657 120.500 0.037 0.000 2.139 220 R HA -0.136 4.201 4.340 -0.006 0.000 0.243 220 R C 0.629 176.932 176.300 0.005 0.000 1.145 220 R CA 1.199 57.309 56.100 0.016 0.000 0.976 220 R CB -0.058 30.239 30.300 -0.004 0.000 0.866 220 R HN 0.348 nan 8.270 nan 0.000 0.449 221 Q N 0.406 120.203 119.800 -0.005 0.000 2.333 221 Q HA 0.117 4.453 4.340 -0.006 0.000 0.267 221 Q C -1.044 174.969 176.000 0.022 0.000 1.012 221 Q CA -0.406 55.395 55.803 -0.004 0.000 0.824 221 Q CB 2.144 30.868 28.738 -0.023 0.000 1.290 221 Q HN 0.106 nan 8.270 nan 0.000 0.449 222 E N 3.517 123.742 120.200 0.042 0.000 2.529 222 E HA -0.080 4.267 4.350 -0.006 0.000 0.259 222 E C -0.912 175.739 176.600 0.086 0.000 0.966 222 E CA 0.679 57.129 56.400 0.083 0.000 0.937 222 E CB 0.491 30.233 29.700 0.070 0.000 0.923 222 E HN 0.423 nan 8.360 nan 0.000 0.468 223 K N 3.360 123.866 120.400 0.177 0.000 2.512 223 K HA 0.272 4.589 4.320 -0.006 0.000 0.263 223 K C -0.713 175.980 176.600 0.155 0.000 0.966 223 K CA -1.071 55.275 56.287 0.098 0.000 0.851 223 K CB 1.223 33.690 32.500 -0.056 0.000 1.395 223 K HN 0.264 nan 8.250 nan 0.000 0.440 224 Q N 1.526 121.348 119.800 0.037 0.000 2.432 224 Q HA 0.074 4.411 4.340 -0.006 0.000 0.264 224 Q C 1.147 177.183 176.000 0.060 0.000 1.035 224 Q CA 0.192 56.021 55.803 0.043 0.000 0.908 224 Q CB 0.773 29.545 28.738 0.056 0.000 1.280 224 Q HN 0.697 nan 8.270 nan 0.000 0.455 225 L N 1.129 122.300 121.223 -0.087 0.000 2.201 225 L HA -0.209 4.128 4.340 -0.006 0.000 0.212 225 L C 2.284 178.861 176.870 -0.488 0.000 1.105 225 L CA 1.238 55.851 54.840 -0.378 0.000 0.775 225 L CB -0.366 41.308 42.059 -0.640 0.000 0.913 225 L HN 0.698 nan 8.230 nan 0.000 0.440 226 S N -0.480 115.144 115.700 -0.127 0.000 2.420 226 S HA -0.253 4.214 4.470 -0.006 0.000 0.237 226 S C 1.525 176.140 174.600 0.025 0.000 1.023 226 S CA 1.809 60.055 58.200 0.075 0.000 0.991 226 S CB -0.826 62.515 63.200 0.234 0.000 0.792 226 S HN 0.522 nan 8.310 nan 0.000 0.488 227 N N 2.400 121.085 118.700 -0.026 0.000 2.104 227 N HA 0.022 4.758 4.740 -0.006 0.000 0.190 227 N C 1.995 177.468 175.510 -0.062 0.000 1.024 227 N CA 1.372 54.392 53.050 -0.050 0.000 0.853 227 N CB -0.486 37.931 38.487 -0.116 0.000 1.008 227 N HN 0.604 nan 8.380 nan 0.000 0.424 228 A N 0.459 123.223 122.820 -0.093 0.000 1.854 228 A HA -0.007 4.309 4.320 -0.006 0.000 0.214 228 A C 1.875 179.466 177.584 0.011 0.000 1.192 228 A CA 0.863 52.856 52.037 -0.073 0.000 0.611 228 A CB -0.932 18.006 19.000 -0.104 0.000 0.832 228 A HN 0.283 nan 8.150 nan 0.000 0.442 229 F N 0.336 120.269 119.950 -0.027 0.000 2.202 229 F HA -0.185 4.338 4.527 -0.006 0.000 0.301 229 F C 1.903 177.735 175.800 0.053 0.000 1.082 229 F CA 0.765 58.734 58.000 -0.052 0.000 1.313 229 F CB -0.113 38.809 39.000 -0.130 0.000 1.024 229 F HN 0.230 nan 8.300 nan 0.000 0.495 230 N N -0.114 118.722 118.700 0.228 0.000 2.412 230 N HA -0.038 4.698 4.740 -0.006 0.000 0.184 230 N C 0.587 176.161 175.510 0.108 0.000 1.101 230 N CA 0.182 53.328 53.050 0.161 0.000 0.881 230 N CB -0.054 38.505 38.487 0.120 0.000 0.969 230 N HN -0.063 nan 8.380 nan 0.000 0.459 231 S N 1.567 117.321 115.700 0.089 0.000 2.560 231 S HA 0.007 4.473 4.470 -0.006 0.000 0.284 231 S C 1.023 175.666 174.600 0.072 0.000 1.327 231 S CA -0.414 57.818 58.200 0.054 0.000 1.055 231 S CB 0.324 63.538 63.200 0.024 0.000 0.868 231 S HN 0.430 nan 8.310 nan 0.000 0.506 232 N N 4.018 122.748 118.700 0.050 0.000 2.214 232 N HA 0.106 4.842 4.740 -0.006 0.000 0.214 232 N C -0.152 175.389 175.510 0.051 0.000 1.132 232 N CA -0.108 52.975 53.050 0.057 0.000 0.856 232 N CB -0.421 38.096 38.487 0.049 0.000 1.020 232 N HN 0.542 nan 8.380 nan 0.000 0.509 233 M N 0.603 120.228 119.600 0.041 0.000 2.250 233 M HA -0.014 4.462 4.480 -0.006 0.000 0.337 233 M C 1.707 178.048 176.300 0.069 0.000 1.161 233 M CA 0.175 55.497 55.300 0.037 0.000 1.088 233 M CB 0.893 33.497 32.600 0.008 0.000 1.639 233 M HN 0.180 nan 8.290 nan 0.000 0.447 234 E N 2.083 122.326 120.200 0.070 0.000 2.065 234 E HA -0.277 4.069 4.350 -0.006 0.000 0.201 234 E C 1.447 178.121 176.600 0.124 0.000 1.016 234 E CA 1.855 58.306 56.400 0.086 0.000 0.818 234 E CB 0.091 29.836 29.700 0.074 0.000 0.749 234 E HN 0.696 nan 8.360 nan 0.000 0.453 235 Q N 0.051 119.941 119.800 0.150 0.000 2.226 235 Q HA -0.090 4.246 4.340 -0.006 0.000 0.204 235 Q C 2.353 178.514 176.000 0.269 0.000 0.975 235 Q CA 0.936 56.875 55.803 0.227 0.000 0.866 235 Q CB -0.111 28.784 28.738 0.262 0.000 0.915 235 Q HN 0.268 nan 8.270 nan 0.000 0.440 236 V N 0.728 120.757 119.914 0.192 0.000 2.407 236 V HA -0.203 3.913 4.120 -0.006 0.000 0.245 236 V C 2.208 178.430 176.094 0.213 0.000 1.041 236 V CA 1.423 63.852 62.300 0.216 0.000 1.040 236 V CB -0.325 31.591 31.823 0.155 0.000 0.671 236 V HN 0.347 nan 8.190 nan 0.000 0.455 237 Q N -0.802 119.097 119.800 0.164 0.000 2.230 237 Q HA -0.143 4.193 4.340 -0.006 0.000 0.202 237 Q C 2.197 178.280 176.000 0.139 0.000 0.963 237 Q CA 1.075 56.962 55.803 0.142 0.000 0.866 237 Q CB -0.151 28.649 28.738 0.104 0.000 0.931 237 Q HN 0.504 nan 8.270 nan 0.000 0.452 238 L N 0.455 121.769 121.223 0.151 0.000 2.042 238 L HA -0.140 4.196 4.340 -0.006 0.000 0.210 238 L C 1.932 178.882 176.870 0.134 0.000 1.076 238 L CA 1.698 56.618 54.840 0.132 0.000 0.749 238 L CB -0.250 41.897 42.059 0.148 0.000 0.893 238 L HN 0.187 nan 8.230 nan 0.000 0.432 239 V N -4.984 115.039 119.914 0.182 0.000 3.578 239 V HA 0.273 4.390 4.120 -0.006 0.000 0.290 239 V C 0.668 176.891 176.094 0.215 0.000 1.376 239 V CA -0.298 62.108 62.300 0.177 0.000 1.083 239 V CB -0.386 31.539 31.823 0.169 0.000 0.911 239 V HN 0.409 nan 8.190 nan 0.000 0.433 240 K N 0.811 121.348 120.400 0.227 0.000 3.125 240 K HA -0.140 4.176 4.320 -0.006 0.000 0.268 240 K C 0.549 177.391 176.600 0.403 0.000 1.078 240 K CA 0.963 57.420 56.287 0.282 0.000 0.775 240 K CB -2.005 30.647 32.500 0.253 0.000 1.253 240 K HN 1.358 nan 8.250 nan 0.000 0.486 241 G N -0.929 108.089 108.800 0.362 0.000 2.439 241 G HA2 0.213 4.170 3.960 -0.006 0.000 0.186 241 G HA3 0.213 4.170 3.960 -0.006 0.000 0.186 241 G C -1.241 173.860 174.900 0.335 0.000 1.260 241 G CA -0.508 44.813 45.100 0.368 0.000 1.020 241 G HN 0.078 nan 8.290 nan 0.000 0.470 242 I N 1.151 121.898 120.570 0.295 0.000 2.530 242 I HA 0.687 4.854 4.170 -0.006 0.000 0.297 242 I C 0.401 176.753 176.117 0.391 0.000 1.011 242 I CA -0.412 61.125 61.300 0.396 0.000 1.107 242 I CB 2.196 40.372 38.000 0.294 0.000 1.285 242 I HN 1.186 nan 8.210 nan 0.000 0.436 243 A N 4.096 127.182 122.820 0.442 0.000 3.318 243 A HA 0.482 4.799 4.320 -0.006 0.000 0.209 243 A C -0.956 176.540 177.584 -0.146 0.000 1.102 243 A CA -0.296 51.861 52.037 0.201 0.000 1.128 243 A CB -0.497 18.581 19.000 0.130 0.000 1.310 243 A HN 0.830 nan 8.150 nan 0.000 0.726 244 H N -0.585 118.630 119.070 0.242 0.000 2.946 244 H HA 0.629 5.181 4.556 -0.006 0.000 0.365 244 H C -3.082 172.308 175.328 0.104 0.000 1.197 244 H CA -1.778 54.327 56.048 0.095 0.000 1.131 244 H CB 1.879 31.686 29.762 0.076 0.000 1.849 244 H HN 0.161 nan 8.280 nan 0.000 0.555 245 P HA 0.162 nan 4.420 nan 0.000 0.286 245 P C -1.060 176.181 177.300 -0.099 0.000 1.269 245 P CA -0.128 63.012 63.100 0.067 0.000 0.787 245 P CB 0.425 32.117 31.700 -0.012 0.000 0.920 246 F N 2.352 122.400 119.950 0.163 0.000 2.444 246 F HA 0.369 4.892 4.527 -0.006 0.000 0.342 246 F C 0.399 176.265 175.800 0.111 0.000 1.121 246 F CA -0.650 57.451 58.000 0.170 0.000 0.997 246 F CB 0.969 40.056 39.000 0.145 0.000 1.130 246 F HN -0.010 nan 8.300 nan 0.000 0.454 247 L N 5.125 126.467 121.223 0.198 0.000 2.281 247 L HA 0.346 4.682 4.340 -0.006 0.000 0.285 247 L C -0.237 176.715 176.870 0.136 0.000 1.074 247 L CA -0.527 54.391 54.840 0.131 0.000 0.817 247 L CB 0.492 42.597 42.059 0.077 0.000 1.168 247 L HN 0.459 nan 8.230 nan 0.000 0.434 248 L N 3.341 124.628 121.223 0.107 0.000 2.453 248 L HA 0.030 4.366 4.340 -0.006 0.000 0.272 248 L C 0.999 177.903 176.870 0.057 0.000 1.182 248 L CA -0.228 54.658 54.840 0.077 0.000 0.858 248 L CB 0.570 42.657 42.059 0.047 0.000 1.120 248 L HN 0.623 nan 8.230 nan 0.000 0.474 249 D N 1.031 121.459 120.400 0.048 0.000 2.149 249 D HA -0.058 4.578 4.640 -0.006 0.000 0.201 249 D C 0.429 176.743 176.300 0.024 0.000 0.972 249 D CA 1.400 55.421 54.000 0.036 0.000 0.835 249 D CB 0.255 41.073 40.800 0.031 0.000 0.966 249 D HN 0.533 nan 8.370 nan 0.000 0.476 250 Q N 0.292 120.102 119.800 0.017 0.000 2.310 250 Q HA 0.408 4.745 4.340 -0.006 0.000 0.270 250 Q C -0.673 175.334 176.000 0.011 0.000 1.025 250 Q CA -0.376 55.434 55.803 0.012 0.000 0.772 250 Q CB 2.625 31.367 28.738 0.007 0.000 1.253 250 Q HN 0.030 nan 8.270 nan 0.000 0.450 251 L N 1.620 122.851 121.223 0.014 0.000 2.395 251 L HA 0.792 5.129 4.340 -0.006 0.000 0.269 251 L C 0.583 177.463 176.870 0.016 0.000 1.133 251 L CA -0.214 54.634 54.840 0.014 0.000 0.812 251 L CB 0.845 42.913 42.059 0.015 0.000 1.125 251 L HN 0.867 nan 8.230 nan 0.000 0.452 252 G N 1.472 110.284 108.800 0.020 0.000 2.435 252 G HA2 -0.044 3.913 3.960 -0.006 0.000 0.603 252 G HA3 -0.044 3.913 3.960 -0.006 0.000 0.603 252 G C -0.491 174.438 174.900 0.050 0.000 1.496 252 G CA -0.711 44.406 45.100 0.027 0.000 0.896 252 G HN 0.503 nan 8.290 nan 0.000 0.657 253 L N 0.835 122.089 121.223 0.052 0.000 2.376 253 L HA 0.140 4.477 4.340 -0.006 0.000 0.219 253 L C 2.494 179.446 176.870 0.135 0.000 1.133 253 L CA 2.482 57.371 54.840 0.082 0.000 0.816 253 L CB -0.212 41.869 42.059 0.036 0.000 0.933 253 L HN 0.744 nan 8.230 nan 0.000 0.449 254 D N -1.300 119.160 120.400 0.100 0.000 2.183 254 D HA -0.155 4.482 4.640 -0.006 0.000 0.203 254 D C 0.821 177.251 176.300 0.217 0.000 0.969 254 D CA 0.421 54.483 54.000 0.104 0.000 0.842 254 D CB -0.187 40.642 40.800 0.047 0.000 0.957 254 D HN 0.166 nan 8.370 nan 0.000 0.484 255 K N 1.540 122.054 120.400 0.190 0.000 2.249 255 K HA 0.067 4.383 4.320 -0.006 0.000 0.280 255 K C -0.249 176.341 176.600 -0.016 0.000 1.033 255 K CA -0.224 56.130 56.287 0.113 0.000 0.946 255 K CB 1.287 33.803 32.500 0.027 0.000 1.005 255 K HN 0.114 nan 8.250 nan 0.000 0.469 256 E N 4.152 124.245 120.200 -0.178 0.000 2.003 256 E HA -0.030 4.316 4.350 -0.006 0.000 0.279 256 E C 0.390 176.727 176.600 -0.439 0.000 1.132 256 E CA -0.133 55.857 56.400 -0.683 0.000 0.888 256 E CB 0.581 30.006 29.700 -0.458 0.000 1.056 256 E HN 0.376 nan 8.360 nan 0.000 0.399 257 Q N 2.079 121.600 119.800 -0.464 0.000 2.212 257 Q HA 0.100 4.436 4.340 -0.006 0.000 0.199 257 Q C 0.148 175.990 176.000 -0.264 0.000 0.950 257 Q CA 0.712 56.355 55.803 -0.267 0.000 0.863 257 Q CB 0.614 29.231 28.738 -0.202 0.000 0.944 257 Q HN 0.500 nan 8.270 nan 0.000 0.465 258 A N 0.424 123.013 122.820 -0.385 0.000 2.539 258 A HA 0.729 5.045 4.320 -0.006 0.000 0.296 258 A C -1.131 176.198 177.584 -0.424 0.000 1.073 258 A CA -0.665 51.153 52.037 -0.366 0.000 0.700 258 A CB 2.006 20.765 19.000 -0.402 0.000 1.296 258 A HN 0.075 nan 8.150 nan 0.000 0.405 259 R N 1.175 121.474 120.500 -0.335 0.000 2.533 259 R HA 0.570 4.907 4.340 -0.006 0.000 0.288 259 R C -2.401 173.746 176.300 -0.256 0.000 1.039 259 R CA -0.604 55.319 56.100 -0.294 0.000 0.909 259 R CB 1.495 31.672 30.300 -0.205 0.000 1.195 259 R HN 0.717 nan 8.270 nan 0.000 0.438 260 L N 3.242 124.302 121.223 -0.272 0.000 2.305 260 L HA 0.556 4.892 4.340 -0.006 0.000 0.284 260 L C -1.229 175.529 176.870 -0.187 0.000 1.013 260 L CA 0.147 54.891 54.840 -0.159 0.000 0.819 260 L CB 2.206 44.214 42.059 -0.086 0.000 1.227 260 L HN 0.603 nan 8.230 nan 0.000 0.417 261 T N 5.577 119.981 114.554 -0.249 0.000 2.876 261 T HA 0.683 5.029 4.350 -0.006 0.000 0.289 261 T C -1.526 172.758 174.700 -0.693 0.000 1.014 261 T CA -0.357 61.484 62.100 -0.431 0.000 0.986 261 T CB 1.631 70.210 68.868 -0.483 0.000 1.021 261 T HN 0.482 nan 8.240 nan 0.000 0.458 262 L N 3.613 124.489 121.223 -0.578 0.000 2.491 262 L HA 0.460 4.796 4.340 -0.006 0.000 0.267 262 L C 0.006 176.775 176.870 -0.168 0.000 0.971 262 L CA 0.115 54.684 54.840 -0.452 0.000 0.857 262 L CB 0.554 42.281 42.059 -0.553 0.000 1.226 262 L HN 0.699 nan 8.230 nan 0.000 0.408 263 D N 2.086 122.581 120.400 0.159 0.000 3.771 263 D HA -0.294 4.342 4.640 -0.006 0.000 0.145 263 D C 0.033 176.356 176.300 0.039 0.000 0.892 263 D CA 1.971 56.071 54.000 0.167 0.000 1.080 263 D CB -0.112 40.767 40.800 0.133 0.000 0.498 263 D HN 0.729 nan 8.370 nan 0.000 0.499 264 D N 0.767 121.188 120.400 0.035 0.000 2.339 264 D HA 0.069 4.705 4.640 -0.006 0.000 0.217 264 D C 0.091 176.374 176.300 -0.029 0.000 1.050 264 D CA 0.639 54.649 54.000 0.015 0.000 0.856 264 D CB 0.286 41.114 40.800 0.048 0.000 0.922 264 D HN 0.102 nan 8.370 nan 0.000 0.518 265 T N 0.162 114.673 114.554 -0.072 0.000 2.823 265 T HA 0.444 4.791 4.350 -0.006 0.000 0.279 265 T C -0.071 174.549 174.700 -0.133 0.000 0.998 265 T CA -0.400 61.646 62.100 -0.091 0.000 0.994 265 T CB 2.264 71.067 68.868 -0.109 0.000 0.960 265 T HN -0.272 nan 8.240 nan 0.000 0.448 266 S N 2.320 117.969 115.700 -0.085 0.000 2.542 266 S HA 0.669 5.135 4.470 -0.006 0.000 0.293 266 S C -0.963 173.603 174.600 -0.057 0.000 1.089 266 S CA -0.778 57.367 58.200 -0.091 0.000 0.961 266 S CB 0.962 64.142 63.200 -0.034 0.000 1.062 266 S HN 0.485 nan 8.310 nan 0.000 0.483 267 I N 2.507 123.006 120.570 -0.118 0.000 2.418 267 I HA 0.403 4.569 4.170 -0.006 0.000 0.287 267 I C -0.165 175.872 176.117 -0.133 0.000 1.008 267 I CA -0.412 60.825 61.300 -0.105 0.000 1.104 267 I CB 1.426 39.238 38.000 -0.313 0.000 1.264 267 I HN 0.453 nan 8.210 nan 0.000 0.438 268 S N 5.132 120.853 115.700 0.035 0.000 2.525 268 S HA 0.673 5.139 4.470 -0.006 0.000 0.290 268 S C -0.108 174.403 174.600 -0.147 0.000 1.152 268 S CA -0.613 57.535 58.200 -0.086 0.000 1.072 268 S CB 2.393 65.653 63.200 0.102 0.000 1.027 268 S HN 0.319 nan 8.310 nan 0.000 0.500 269 V N 3.895 123.507 119.914 -0.504 0.000 2.417 269 V HA 0.564 4.681 4.120 -0.006 0.000 0.291 269 V C -1.117 174.539 176.094 -0.730 0.000 1.024 269 V CA -0.499 61.484 62.300 -0.528 0.000 0.861 269 V CB 0.557 32.033 31.823 -0.578 0.000 0.985 269 V HN 0.758 nan 8.190 nan 0.000 0.436 270 F N 2.203 121.986 119.950 -0.277 0.000 2.546 270 F HA 0.847 5.370 4.527 -0.006 0.000 0.320 270 F C 0.337 176.017 175.800 -0.199 0.000 1.076 270 F CA -0.476 57.415 58.000 -0.182 0.000 0.928 270 F CB 2.471 41.398 39.000 -0.123 0.000 1.189 270 F HN 0.490 nan 8.300 nan 0.000 0.465 271 T N -0.384 114.199 114.554 0.049 0.000 2.733 271 T HA 0.257 4.603 4.350 -0.006 0.000 0.312 271 T C -1.083 173.630 174.700 0.022 0.000 1.590 271 T CA -0.606 61.496 62.100 0.003 0.000 1.005 271 T CB 1.268 70.109 68.868 -0.045 0.000 1.528 271 T HN 0.703 nan 8.240 nan 0.000 0.496 272 D N 0.576 120.985 120.400 0.016 0.000 2.398 272 D HA 0.181 4.817 4.640 -0.006 0.000 0.210 272 D C 0.376 176.677 176.300 0.001 0.000 1.094 272 D CA -0.057 53.950 54.000 0.011 0.000 0.839 272 D CB 0.316 41.121 40.800 0.009 0.000 0.963 272 D HN 0.266 nan 8.370 nan 0.000 0.506 273 Q N 0.802 120.603 119.800 0.002 0.000 2.317 273 Q HA 0.276 4.612 4.340 -0.006 0.000 0.229 273 Q C -1.661 174.348 176.000 0.016 0.000 0.984 273 Q CA -1.589 54.217 55.803 0.006 0.000 0.911 273 Q CB 1.082 29.823 28.738 0.005 0.000 1.217 273 Q HN 0.055 nan 8.270 nan 0.000 0.501 274 P HA 0.022 nan 4.420 nan 0.000 0.252 274 P C -0.034 177.295 177.300 0.049 0.000 1.218 274 P CA 0.532 63.651 63.100 0.031 0.000 0.807 274 P CB 0.665 32.383 31.700 0.029 0.000 1.072 275 S N -0.640 115.093 115.700 0.056 0.000 2.618 275 S HA 0.690 5.156 4.470 -0.006 0.000 0.277 275 S C -1.227 173.437 174.600 0.108 0.000 1.138 275 S CA -0.829 57.425 58.200 0.091 0.000 0.844 275 S CB 1.340 64.591 63.200 0.086 0.000 1.127 275 S HN -0.130 nan 8.310 nan 0.000 0.474 276 I N 1.894 122.569 120.570 0.176 0.000 2.468 276 I HA 0.367 4.533 4.170 -0.006 0.000 0.285 276 I C -1.078 175.197 176.117 0.264 0.000 1.039 276 I CA -1.003 60.416 61.300 0.197 0.000 1.074 276 I CB 2.144 40.269 38.000 0.209 0.000 1.228 276 I HN 0.446 nan 8.210 nan 0.000 0.436 277 V N 7.392 127.416 119.914 0.183 0.000 2.432 277 V HA 0.361 4.478 4.120 -0.006 0.000 0.271 277 V C 0.182 176.358 176.094 0.137 0.000 1.046 277 V CA -0.067 62.335 62.300 0.170 0.000 0.945 277 V CB 1.238 33.103 31.823 0.070 0.000 0.992 277 V HN 0.464 nan 8.190 nan 0.000 0.471 278 I N 6.051 126.755 120.570 0.223 0.000 2.378 278 I HA 0.441 4.607 4.170 -0.006 0.000 0.291 278 I C -0.928 175.285 176.117 0.160 0.000 0.992 278 I CA -0.396 60.935 61.300 0.052 0.000 1.154 278 I CB 1.568 39.536 38.000 -0.054 0.000 1.315 278 I HN 0.518 nan 8.210 nan 0.000 0.448 279 F N 5.459 125.326 119.950 -0.138 0.000 2.507 279 F HA 0.352 4.876 4.527 -0.005 0.000 0.328 279 F C 0.606 176.371 175.800 -0.058 0.000 1.136 279 F CA -0.996 56.958 58.000 -0.077 0.000 0.930 279 F CB 1.681 40.620 39.000 -0.102 0.000 1.166 279 F HN 0.425 nan 8.300 nan 0.000 0.436 280 T N 3.188 117.433 114.554 -0.516 0.000 3.284 280 T HA 0.491 4.838 4.350 -0.006 0.000 0.249 280 T C 0.722 175.018 174.700 -0.673 0.000 0.944 280 T CA 0.018 61.861 62.100 -0.429 0.000 0.919 280 T CB -0.571 68.261 68.868 -0.059 0.000 1.089 280 T HN 1.618 nan 8.240 nan 0.000 0.576 281 A N 1.734 123.765 122.820 -1.316 0.000 2.466 281 A HA -0.175 4.141 4.320 -0.006 0.000 0.295 281 A C 0.741 177.738 177.584 -0.978 0.000 1.465 281 A CA 0.278 51.679 52.037 -1.060 0.000 0.744 281 A CB -2.328 16.531 19.000 -0.235 0.000 1.098 281 A HN 0.692 nan 8.150 nan 0.000 0.402 282 N N 0.186 118.256 118.700 -1.050 0.000 2.906 282 N HA 0.224 4.960 4.740 -0.006 0.000 0.282 282 N C 0.181 175.576 175.510 -0.191 0.000 1.293 282 N CA 0.329 53.062 53.050 -0.528 0.000 1.059 282 N CB -0.534 37.892 38.487 -0.100 0.000 1.388 282 N HN 0.679 nan 8.380 nan 0.000 0.533 283 F N -0.062 119.993 119.950 0.175 0.000 2.773 283 F HA 0.184 4.708 4.527 -0.006 0.000 0.304 283 F C 2.025 177.917 175.800 0.154 0.000 1.129 283 F CA -0.203 57.914 58.000 0.194 0.000 1.378 283 F CB -0.177 38.902 39.000 0.131 0.000 1.095 283 F HN 0.203 nan 8.300 nan 0.000 0.565 284 G N 1.000 110.019 108.800 0.366 0.000 2.596 284 G HA2 -0.361 3.595 3.960 -0.006 0.000 0.295 284 G HA3 -0.361 3.595 3.960 -0.006 0.000 0.295 284 G C 0.619 175.538 174.900 0.031 0.000 1.240 284 G CA 0.594 45.624 45.100 -0.117 0.000 0.985 284 G HN 0.292 nan 8.290 nan 0.000 0.555 285 D N 0.677 121.076 120.400 -0.002 0.000 2.340 285 D HA 0.127 4.763 4.640 -0.006 0.000 0.220 285 D C 2.388 178.710 176.300 0.037 0.000 1.039 285 D CA 0.288 54.296 54.000 0.013 0.000 0.866 285 D CB 0.175 40.966 40.800 -0.015 0.000 0.913 285 D HN 0.263 nan 8.370 nan 0.000 0.523 286 L N 1.546 122.814 121.223 0.076 0.000 2.054 286 L HA -0.179 4.157 4.340 -0.006 0.000 0.220 286 L C 1.411 178.284 176.870 0.005 0.000 1.081 286 L CA 2.139 57.006 54.840 0.045 0.000 0.780 286 L CB -1.023 41.074 42.059 0.063 0.000 0.893 286 L HN 0.281 nan 8.230 nan 0.000 0.438 287 G N -0.160 108.654 108.800 0.024 0.000 2.338 287 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.296 287 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.296 287 G C 0.421 175.312 174.900 -0.014 0.000 1.040 287 G CA 0.501 45.609 45.100 0.014 0.000 1.004 287 G HN 0.565 nan 8.290 nan 0.000 0.509 288 T N 0.814 115.347 114.554 -0.035 0.000 2.902 288 T HA 0.289 4.636 4.350 -0.006 0.000 0.301 288 T C 1.176 175.860 174.700 -0.026 0.000 1.012 288 T CA 0.027 62.080 62.100 -0.078 0.000 1.151 288 T CB 0.834 69.638 68.868 -0.107 0.000 0.946 288 T HN 0.325 nan 8.240 nan 0.000 0.542 289 L N 4.056 125.204 121.223 -0.126 0.000 2.319 289 L HA 0.284 4.620 4.340 -0.006 0.000 0.280 289 L C -0.700 176.070 176.870 -0.167 0.000 1.099 289 L CA -0.268 54.520 54.840 -0.086 0.000 0.828 289 L CB 0.225 42.212 42.059 -0.120 0.000 1.150 289 L HN 0.699 nan 8.230 nan 0.000 0.442 290 Y N 2.993 123.257 120.300 -0.059 0.000 2.376 290 Y HA 0.282 4.828 4.550 -0.006 0.000 0.326 290 Y C 0.227 175.992 175.900 -0.225 0.000 0.970 290 Y CA -0.711 57.256 58.100 -0.222 0.000 1.248 290 Y CB 0.541 38.790 38.460 -0.352 0.000 1.117 290 Y HN 0.537 nan 8.280 nan 0.000 0.476 291 H N 2.602 121.734 119.070 0.104 0.000 2.791 291 H HA -0.194 4.358 4.556 -0.006 0.000 0.302 291 H C 0.289 175.654 175.328 0.061 0.000 1.198 291 H CA 0.938 57.029 56.048 0.072 0.000 1.145 291 H CB -1.339 28.470 29.762 0.077 0.000 1.385 291 H HN 0.880 nan 8.280 nan 0.000 0.409 292 E N -2.756 117.507 120.200 0.104 0.000 3.801 292 E HA -0.171 4.175 4.350 -0.006 0.000 0.319 292 E C 0.006 176.647 176.600 0.068 0.000 0.784 292 E CA 0.989 57.427 56.400 0.062 0.000 1.183 292 E CB -0.632 29.103 29.700 0.059 0.000 1.601 292 E HN 0.423 nan 8.360 nan 0.000 0.441 293 K N 1.222 121.682 120.400 0.099 0.000 2.185 293 K HA 0.393 4.709 4.320 -0.006 0.000 0.269 293 K C 0.289 176.940 176.600 0.086 0.000 0.987 293 K CA -0.553 55.789 56.287 0.092 0.000 0.865 293 K CB 1.135 33.702 32.500 0.112 0.000 1.090 293 K HN -0.039 nan 8.250 nan 0.000 0.450 294 K N 2.084 122.520 120.400 0.060 0.000 2.383 294 K HA 0.007 4.324 4.320 -0.006 0.000 0.286 294 K C 0.209 176.852 176.600 0.071 0.000 1.051 294 K CA 0.016 56.335 56.287 0.053 0.000 0.974 294 K CB 0.591 33.110 32.500 0.031 0.000 0.968 294 K HN 0.423 nan 8.250 nan 0.000 0.475 295 Q N 3.009 122.871 119.800 0.103 0.000 2.352 295 Q HA 0.154 4.491 4.340 -0.006 0.000 0.260 295 Q C -0.409 175.624 176.000 0.056 0.000 0.976 295 Q CA -0.693 55.157 55.803 0.077 0.000 0.881 295 Q CB 0.855 29.663 28.738 0.116 0.000 1.235 295 Q HN 0.467 nan 8.270 nan 0.000 0.419 296 V N 0.986 120.917 119.914 0.028 0.000 2.973 296 V HA 0.298 4.414 4.120 -0.006 0.000 0.314 296 V C -0.112 175.996 176.094 0.024 0.000 1.066 296 V CA -0.919 61.400 62.300 0.031 0.000 1.021 296 V CB 1.117 32.947 31.823 0.012 0.000 1.076 296 V HN 0.914 nan 8.190 nan 0.000 0.462 297 H N 1.823 120.819 119.070 -0.124 0.000 3.034 297 H HA 0.177 4.729 4.556 -0.006 0.000 0.324 297 H C 0.680 175.775 175.328 -0.388 0.000 1.015 297 H CA 1.583 57.453 56.048 -0.297 0.000 1.429 297 H CB -0.589 28.926 29.762 -0.411 0.000 1.429 297 H HN 1.018 nan 8.280 nan 0.000 0.585 298 H N 0.374 119.049 119.070 -0.658 0.000 3.109 298 H HA -0.152 4.401 4.556 -0.006 0.000 0.245 298 H C 1.263 176.381 175.328 -0.349 0.000 1.187 298 H CA 0.294 55.937 56.048 -0.675 0.000 1.136 298 H CB -1.362 27.727 29.762 -1.122 0.000 1.243 298 H HN 0.795 nan 8.280 nan 0.000 0.328 299 G N 0.598 109.315 108.800 -0.138 0.000 3.332 299 G HA2 0.471 4.427 3.960 -0.006 0.000 0.242 299 G HA3 0.471 4.427 3.960 -0.006 0.000 0.242 299 G C 0.610 175.426 174.900 -0.141 0.000 1.276 299 G CA 0.534 45.568 45.100 -0.111 0.000 0.988 299 G HN 0.678 nan 8.290 nan 0.000 0.517 300 G N -0.745 107.988 108.800 -0.112 0.000 2.387 300 G HA2 0.436 4.392 3.960 -0.006 0.000 0.294 300 G HA3 0.436 4.392 3.960 -0.006 0.000 0.294 300 G C -1.890 173.038 174.900 0.047 0.000 1.509 300 G CA -0.742 44.349 45.100 -0.015 0.000 0.806 300 G HN 0.522 nan 8.290 nan 0.000 0.546 301 I N 1.080 121.716 120.570 0.110 0.000 2.571 301 I HA 0.666 4.832 4.170 -0.006 0.000 0.289 301 I C 0.256 176.279 176.117 -0.157 0.000 1.115 301 I CA -0.550 60.694 61.300 -0.094 0.000 1.045 301 I CB 2.235 40.080 38.000 -0.258 0.000 1.238 301 I HN 0.879 nan 8.210 nan 0.000 0.424 302 T N 2.960 117.299 114.554 -0.357 0.000 2.927 302 T HA 0.586 4.933 4.350 -0.006 0.000 0.281 302 T C -0.627 173.750 174.700 -0.538 0.000 0.998 302 T CA -0.294 61.586 62.100 -0.368 0.000 1.019 302 T CB 1.257 69.823 68.868 -0.503 0.000 1.061 302 T HN 0.364 nan 8.240 nan 0.000 0.518 303 F N 0.331 120.358 119.950 0.128 0.000 2.769 303 F HA 0.328 4.851 4.527 -0.006 0.000 0.358 303 F C 0.084 175.970 175.800 0.144 0.000 1.285 303 F CA -0.860 57.234 58.000 0.156 0.000 1.199 303 F CB 0.990 40.155 39.000 0.275 0.000 1.558 303 F HN 0.610 nan 8.300 nan 0.000 0.583 304 E N 1.743 122.024 120.200 0.134 0.000 2.003 304 E HA 0.231 4.577 4.350 -0.006 0.000 0.279 304 E C -0.620 176.045 176.600 0.108 0.000 1.132 304 E CA -0.366 56.086 56.400 0.088 0.000 0.888 304 E CB 0.509 30.186 29.700 -0.037 0.000 1.056 304 E HN 0.368 nan 8.360 nan 0.000 0.399 305 C N 4.335 123.707 119.300 0.120 0.000 2.499 305 C HA 0.298 4.754 4.460 -0.006 0.000 0.386 305 C C 0.355 175.355 174.990 0.016 0.000 1.293 305 C CA -0.349 58.709 59.018 0.067 0.000 1.884 305 C CB -1.211 26.550 27.740 0.036 0.000 2.509 305 C HN 0.837 nan 8.230 nan 0.000 0.566 306 Q N 1.203 121.011 119.800 0.014 0.000 2.919 306 Q HA 0.508 4.845 4.340 -0.006 0.000 0.323 306 Q C -1.825 174.182 176.000 0.010 0.000 0.829 306 Q CA -0.901 54.894 55.803 -0.013 0.000 0.803 306 Q CB 0.656 29.374 28.738 -0.034 0.000 1.423 306 Q HN 0.264 nan 8.270 nan 0.000 0.478 307 V N 1.803 121.723 119.914 0.010 0.000 2.614 307 V HA 0.222 4.338 4.120 -0.006 0.000 0.291 307 V C 0.342 176.443 176.094 0.012 0.000 1.049 307 V CA 0.150 62.463 62.300 0.020 0.000 1.038 307 V CB 1.376 33.217 31.823 0.030 0.000 0.980 307 V HN 0.723 nan 8.190 nan 0.000 0.481 308 S N 6.887 122.595 115.700 0.014 0.000 2.558 308 S HA 0.143 4.609 4.470 -0.006 0.000 0.288 308 S C -2.094 172.499 174.600 -0.011 0.000 1.318 308 S CA -0.800 57.402 58.200 0.004 0.000 1.056 308 S CB 0.509 63.707 63.200 -0.003 0.000 0.853 308 S HN 0.614 nan 8.310 nan 0.000 0.505 309 P HA 0.289 nan 4.420 nan 0.000 0.270 309 P C 0.892 178.167 177.300 -0.043 0.000 1.223 309 P CA 0.656 63.734 63.100 -0.037 0.000 0.785 309 P CB 0.207 31.871 31.700 -0.060 0.000 0.923 310 G N 0.549 109.325 108.800 -0.040 0.000 2.194 310 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.236 310 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.236 310 G C 1.137 176.020 174.900 -0.027 0.000 0.987 310 G CA 0.484 45.559 45.100 -0.042 0.000 0.635 310 G HN 0.621 nan 8.290 nan 0.000 0.520 311 S N 0.227 115.917 115.700 -0.016 0.000 2.493 311 S HA -0.006 4.460 4.470 -0.006 0.000 0.243 311 S C 1.669 176.267 174.600 -0.002 0.000 0.991 311 S CA 1.850 60.046 58.200 -0.006 0.000 0.957 311 S CB -0.063 63.140 63.200 0.005 0.000 0.756 311 S HN 0.513 nan 8.310 nan 0.000 0.521 312 E N 1.303 121.500 120.200 -0.005 0.000 2.106 312 E HA -0.045 4.302 4.350 -0.006 0.000 0.192 312 E C 2.158 178.754 176.600 -0.006 0.000 0.984 312 E CA 1.258 57.657 56.400 -0.001 0.000 0.806 312 E CB -0.226 29.472 29.700 -0.003 0.000 0.750 312 E HN 0.588 nan 8.360 nan 0.000 0.458 313 Q N -0.658 119.133 119.800 -0.014 0.000 2.349 313 Q HA 0.266 4.602 4.340 -0.006 0.000 0.209 313 Q C 0.245 176.235 176.000 -0.017 0.000 0.920 313 Q CA 0.544 56.337 55.803 -0.017 0.000 0.901 313 Q CB 0.767 29.489 28.738 -0.025 0.000 1.021 313 Q HN 0.203 nan 8.270 nan 0.000 0.519 314 I N 1.980 122.538 120.570 -0.019 0.000 2.692 314 I HA 0.195 4.361 4.170 -0.006 0.000 0.285 314 I C -1.861 174.250 176.117 -0.010 0.000 1.191 314 I CA -1.692 59.597 61.300 -0.018 0.000 1.128 314 I CB 1.102 39.084 38.000 -0.030 0.000 1.585 314 I HN -0.051 nan 8.210 nan 0.000 0.558 315 P HA -0.255 nan 4.420 nan 0.000 0.218 315 P C 1.284 178.587 177.300 0.005 0.000 1.147 315 P CA 1.435 64.537 63.100 0.003 0.000 0.827 315 P CB 0.297 32.000 31.700 0.005 0.000 0.778 316 E N -0.536 119.664 120.200 0.001 0.000 2.268 316 E HA -0.110 4.237 4.350 -0.006 0.000 0.195 316 E C 1.953 178.555 176.600 0.005 0.000 0.995 316 E CA 0.436 56.838 56.400 0.003 0.000 0.836 316 E CB -0.414 29.285 29.700 -0.000 0.000 0.763 316 E HN 0.254 nan 8.360 nan 0.000 0.491 317 L N -0.476 120.748 121.223 0.001 0.000 2.131 317 L HA -0.038 4.299 4.340 -0.006 0.000 0.210 317 L C 1.349 178.227 176.870 0.013 0.000 1.092 317 L CA 0.890 55.732 54.840 0.003 0.000 0.759 317 L CB -0.274 41.782 42.059 -0.005 0.000 0.903 317 L HN 0.222 nan 8.230 nan 0.000 0.435 318 G N -1.140 107.670 108.800 0.015 0.000 2.350 318 G HA2 0.019 3.976 3.960 -0.006 0.000 0.282 318 G HA3 0.019 3.976 3.960 -0.006 0.000 0.282 318 G C -2.127 172.790 174.900 0.028 0.000 1.314 318 G CA -0.645 44.470 45.100 0.024 0.000 0.915 318 G HN -0.074 nan 8.290 nan 0.000 0.499 319 D N -0.084 120.339 120.400 0.039 0.000 2.620 319 D HA 0.511 5.148 4.640 -0.006 0.000 0.252 319 D C 1.224 177.564 176.300 0.067 0.000 1.207 319 D CA -0.450 53.578 54.000 0.047 0.000 0.884 319 D CB 1.129 41.956 40.800 0.045 0.000 1.262 319 D HN 0.774 nan 8.370 nan 0.000 0.552 320 I N 0.990 121.601 120.570 0.068 0.000 3.875 320 I HA 0.236 4.402 4.170 -0.006 0.000 0.329 320 I C 0.646 176.826 176.117 0.105 0.000 1.295 320 I CA -0.497 60.857 61.300 0.090 0.000 1.129 320 I CB 0.009 38.046 38.000 0.062 0.000 1.008 320 I HN 0.171 nan 8.210 nan 0.000 0.413 321 S N 2.006 117.759 115.700 0.087 0.000 2.579 321 S HA 0.436 4.902 4.470 -0.006 0.000 0.275 321 S C -0.569 174.093 174.600 0.104 0.000 1.345 321 S CA -0.535 57.715 58.200 0.083 0.000 1.031 321 S CB 1.686 64.922 63.200 0.060 0.000 0.892 321 S HN 0.391 nan 8.310 nan 0.000 0.529 322 L N 2.223 123.499 121.223 0.089 0.000 2.404 322 L HA 0.540 4.876 4.340 -0.006 0.000 0.272 322 L C -0.541 176.355 176.870 0.043 0.000 0.980 322 L CA -0.384 54.508 54.840 0.087 0.000 0.836 322 L CB 1.617 43.727 42.059 0.084 0.000 1.238 322 L HN 0.737 nan 8.230 nan 0.000 0.408 323 K N 3.262 123.688 120.400 0.042 0.000 2.202 323 K HA 0.564 4.881 4.320 -0.006 0.000 0.264 323 K C -0.054 176.552 176.600 0.010 0.000 1.010 323 K CA -0.191 56.111 56.287 0.025 0.000 0.940 323 K CB 1.241 33.758 32.500 0.028 0.000 0.983 323 K HN 0.821 nan 8.250 nan 0.000 0.475 324 A N 0.855 123.677 122.820 0.004 0.000 2.540 324 A HA 0.319 4.635 4.320 -0.006 0.000 0.239 324 A C 1.258 178.841 177.584 -0.002 0.000 1.061 324 A CA 1.032 53.066 52.037 -0.005 0.000 0.758 324 A CB -0.610 18.389 19.000 -0.002 0.000 0.991 324 A HN 0.931 nan 8.150 nan 0.000 0.502 325 G N 0.920 109.714 108.800 -0.009 0.000 2.234 325 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.260 325 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.260 325 G C 0.293 175.195 174.900 0.003 0.000 0.987 325 G CA 0.709 45.806 45.100 -0.004 0.000 0.625 325 G HN 1.292 nan 8.290 nan 0.000 0.532 326 E N 1.027 121.232 120.200 0.009 0.000 2.313 326 E HA 0.444 4.790 4.350 -0.006 0.000 0.276 326 E C 0.103 176.723 176.600 0.033 0.000 1.031 326 E CA -0.711 55.704 56.400 0.025 0.000 0.857 326 E CB 0.422 30.143 29.700 0.035 0.000 1.040 326 E HN 0.165 nan 8.360 nan 0.000 0.408 327 K N 4.694 125.119 120.400 0.041 0.000 2.316 327 K HA 0.037 4.354 4.320 -0.006 0.000 0.289 327 K C -1.057 175.605 176.600 0.103 0.000 1.070 327 K CA -0.277 56.046 56.287 0.059 0.000 0.928 327 K CB 0.383 32.912 32.500 0.049 0.000 1.039 327 K HN 0.496 nan 8.250 nan 0.000 0.480 328 Y N 3.351 123.646 120.300 -0.008 0.000 2.301 328 Y HA 0.153 4.699 4.550 -0.006 0.000 0.325 328 Y C -0.459 175.477 175.900 0.060 0.000 1.203 328 Y CA 0.117 58.242 58.100 0.042 0.000 1.255 328 Y CB 1.009 39.510 38.460 0.069 0.000 1.232 328 Y HN 0.541 nan 8.280 nan 0.000 0.501 329 Q N 3.319 122.792 119.800 -0.544 0.000 2.391 329 Q HA 0.777 5.114 4.340 -0.006 0.000 0.279 329 Q C -1.895 173.753 176.000 -0.587 0.000 1.028 329 Q CA -1.204 54.392 55.803 -0.344 0.000 0.836 329 Q CB 2.476 31.181 28.738 -0.055 0.000 1.414 329 Q HN 0.856 nan 8.270 nan 0.000 0.397 330 A N 0.938 123.625 122.820 -0.222 0.000 2.589 330 A HA 0.859 5.176 4.320 -0.006 0.000 0.296 330 A C -1.312 176.388 177.584 0.194 0.000 1.062 330 A CA -0.474 51.532 52.037 -0.052 0.000 0.686 330 A CB 2.242 21.232 19.000 -0.016 0.000 1.282 330 A HN 0.460 nan 8.150 nan 0.000 0.404 331 T N 1.518 116.180 114.554 0.180 0.000 2.971 331 T HA 0.709 5.055 4.350 -0.006 0.000 0.304 331 T C -0.888 173.869 174.700 0.095 0.000 1.038 331 T CA -0.255 61.964 62.100 0.199 0.000 1.007 331 T CB 1.777 70.747 68.868 0.170 0.000 1.055 331 T HN 0.711 nan 8.240 nan 0.000 0.451 332 T N 3.429 118.014 114.554 0.051 0.000 2.921 332 T HA 0.669 5.016 4.350 -0.006 0.000 0.297 332 T C -0.721 173.846 174.700 -0.221 0.000 1.013 332 T CA -0.532 61.513 62.100 -0.092 0.000 0.990 332 T CB 0.833 69.657 68.868 -0.074 0.000 1.023 332 T HN 0.458 nan 8.240 nan 0.000 0.447 333 I N 2.746 123.152 120.570 -0.273 0.000 2.498 333 I HA 0.448 4.614 4.170 -0.006 0.000 0.290 333 I C -1.372 174.597 176.117 -0.247 0.000 1.032 333 I CA -1.041 60.139 61.300 -0.200 0.000 1.073 333 I CB 2.005 39.988 38.000 -0.028 0.000 1.251 333 I HN 0.611 nan 8.210 nan 0.000 0.426 334 Y N 3.762 124.101 120.300 0.065 0.000 2.328 334 Y HA 0.440 4.986 4.550 -0.006 0.000 0.333 334 Y C 0.333 176.519 175.900 0.476 0.000 0.958 334 Y CA -0.633 57.630 58.100 0.271 0.000 1.167 334 Y CB 2.044 40.723 38.460 0.365 0.000 1.151 334 Y HN 0.535 nan 8.280 nan 0.000 0.470 335 S N 3.872 119.913 115.700 0.569 0.000 2.513 335 S HA 0.729 5.196 4.470 -0.006 0.000 0.299 335 S C -1.280 173.500 174.600 0.301 0.000 1.087 335 S CA -0.844 57.627 58.200 0.451 0.000 1.012 335 S CB 1.761 65.127 63.200 0.278 0.000 1.044 335 S HN 0.596 nan 8.310 nan 0.000 0.485 336 L N 3.087 124.403 121.223 0.155 0.000 2.322 336 L HA 0.694 5.030 4.340 -0.006 0.000 0.279 336 L C -0.787 175.831 176.870 -0.420 0.000 1.036 336 L CA 0.192 54.994 54.840 -0.062 0.000 0.807 336 L CB 0.956 42.988 42.059 -0.045 0.000 1.226 336 L HN 0.883 nan 8.230 nan 0.000 0.433 337 H N 1.967 121.054 119.070 0.028 0.000 2.985 337 H HA 0.482 5.034 4.556 -0.006 0.000 0.360 337 H C -1.092 174.220 175.328 -0.026 0.000 1.221 337 H CA -0.773 55.283 56.048 0.012 0.000 1.121 337 H CB 2.290 32.059 29.762 0.011 0.000 1.854 337 H HN 0.552 nan 8.280 nan 0.000 0.551 338 T N 1.639 116.276 114.554 0.137 0.000 2.876 338 T HA 0.198 4.545 4.350 -0.006 0.000 0.289 338 T C -0.348 174.376 174.700 0.041 0.000 1.014 338 T CA -0.928 61.204 62.100 0.054 0.000 0.986 338 T CB 0.942 69.832 68.868 0.037 0.000 1.021 338 T HN 0.530 nan 8.240 nan 0.000 0.458 339 K N 2.036 122.443 120.400 0.010 0.000 3.156 339 K HA -0.173 4.143 4.320 -0.006 0.000 0.266 339 K C 0.509 177.073 176.600 -0.060 0.000 0.966 339 K CA -0.080 56.199 56.287 -0.012 0.000 0.719 339 K CB -1.192 31.319 32.500 0.019 0.000 1.333 339 K HN 0.289 nan 8.250 nan 0.000 0.468 340 L N 0.579 121.757 121.223 -0.075 0.000 2.240 340 L HA -0.048 4.288 4.340 -0.006 0.000 0.211 340 L C 1.177 177.935 176.870 -0.185 0.000 1.106 340 L CA 1.760 56.528 54.840 -0.121 0.000 0.793 340 L CB -0.060 41.929 42.059 -0.118 0.000 0.927 340 L HN 0.530 nan 8.230 nan 0.000 0.446 341 E N -3.250 116.817 120.200 -0.221 0.000 2.425 341 E HA 0.238 4.585 4.350 -0.006 0.000 0.272 341 E C -1.153 175.212 176.600 -0.392 0.000 1.061 341 E CA -0.867 55.328 56.400 -0.341 0.000 0.877 341 E CB 0.555 30.154 29.700 -0.168 0.000 1.590 341 E HN -0.014 nan 8.360 nan 0.000 0.462 342 H N 0.851 119.886 119.070 -0.057 0.000 2.594 342 H HA 0.302 4.854 4.556 -0.006 0.000 0.304 342 H C -0.802 174.345 175.328 -0.303 0.000 1.068 342 H CA -0.233 55.696 56.048 -0.199 0.000 1.308 342 H CB 0.561 30.286 29.762 -0.061 0.000 1.409 342 H HN 0.420 nan 8.280 nan 0.000 0.460 343 H N 4.626 123.310 119.070 -0.644 0.000 3.036 343 H HA 0.161 4.713 4.556 -0.006 0.000 0.295 343 H C -1.225 173.769 175.328 -0.556 0.000 1.124 343 H CA -0.510 55.312 56.048 -0.377 0.000 1.507 343 H CB 0.206 29.907 29.762 -0.102 0.000 1.591 343 H HN 0.668 nan 8.280 nan 0.000 0.510 344 H N 5.540 124.363 119.070 -0.413 0.000 2.866 344 H HA 0.314 4.867 4.556 -0.006 0.000 0.287 344 H C -0.159 174.822 175.328 -0.579 0.000 1.106 344 H CA -0.430 55.435 56.048 -0.305 0.000 1.396 344 H CB 0.504 30.162 29.762 -0.173 0.000 1.469 344 H HN 0.663 nan 8.280 nan 0.000 0.500 345 H N 1.399 120.465 119.070 -0.006 0.000 2.908 345 H HA 0.349 4.901 4.556 -0.006 0.000 0.350 345 H C -0.190 175.226 175.328 0.147 0.000 1.217 345 H CA -0.658 55.385 56.048 -0.008 0.000 1.168 345 H CB 2.653 32.352 29.762 -0.104 0.000 1.891 345 H HN 0.748 nan 8.280 nan 0.000 0.566 346 H N -1.423 117.757 119.070 0.183 0.000 2.930 346 H HA 0.479 5.031 4.556 -0.006 0.000 0.371 346 H C -1.226 174.092 175.328 -0.017 0.000 1.169 346 H CA -0.647 55.488 56.048 0.145 0.000 1.157 346 H CB 1.647 31.455 29.762 0.076 0.000 1.789 346 H HN 0.459 nan 8.280 nan 0.000 0.547 347 H N 0.000 119.184 119.070 0.190 0.000 2.539 347 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.120 56.048 0.119 0.000 1.023 347 H CB 0.000 29.825 29.762 0.106 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496