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 1ns2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFACQVSPGS 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 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.230 58.200 0.049 0.000 1.107 2 S CB 0.000 63.226 63.200 0.043 0.000 0.593 3 I N 0.998 121.597 120.570 0.049 0.000 2.569 3 I HA 0.726 4.893 4.170 -0.005 0.000 0.296 3 I C -0.570 175.574 176.117 0.045 0.000 1.028 3 I CA -0.552 60.779 61.300 0.051 0.000 1.082 3 I CB 2.230 40.262 38.000 0.052 0.000 1.264 3 I HN 0.601 nan 8.210 nan 0.000 0.429 4 K N 5.543 125.968 120.400 0.041 0.000 2.502 4 K HA 0.731 5.048 4.320 -0.005 0.000 0.257 4 K C -1.545 175.080 176.600 0.042 0.000 0.938 4 K CA -0.409 55.901 56.287 0.040 0.000 0.819 4 K CB 2.129 34.647 32.500 0.031 0.000 1.333 4 K HN 0.381 nan 8.250 nan 0.000 0.434 5 I N 2.429 123.033 120.570 0.056 0.000 2.769 5 I HA 0.610 4.777 4.170 -0.005 0.000 0.298 5 I C -0.825 175.339 176.117 0.079 0.000 1.128 5 I CA -0.967 60.377 61.300 0.073 0.000 1.031 5 I CB 2.229 40.296 38.000 0.112 0.000 1.235 5 I HN 0.714 nan 8.210 nan 0.000 0.423 6 R N 1.429 121.985 120.500 0.094 0.000 2.690 6 R HA 0.339 4.676 4.340 -0.005 0.000 0.269 6 R C -1.594 174.794 176.300 0.147 0.000 1.037 6 R CA -0.937 55.228 56.100 0.108 0.000 0.877 6 R CB 1.192 31.552 30.300 0.100 0.000 1.255 6 R HN 0.582 nan 8.270 nan 0.000 0.467 7 D N 1.147 121.634 120.400 0.145 0.000 2.472 7 D HA -0.065 4.572 4.640 -0.005 0.000 0.237 7 D C -0.368 176.083 176.300 0.252 0.000 1.141 7 D CA -0.070 54.033 54.000 0.172 0.000 0.875 7 D CB 0.779 41.653 40.800 0.122 0.000 1.192 7 D HN 0.498 nan 8.370 nan 0.000 0.450 8 F N 0.266 120.260 119.950 0.073 0.000 2.706 8 F HA 0.329 4.852 4.527 -0.006 0.000 0.313 8 F C 0.570 176.414 175.800 0.073 0.000 1.096 8 F CA 0.704 58.747 58.000 0.073 0.000 1.219 8 F CB 0.594 39.641 39.000 0.078 0.000 1.051 8 F HN 0.828 nan 8.300 nan 0.000 0.568 9 G N 0.483 109.330 108.800 0.079 0.000 2.592 9 G HA2 0.009 3.966 3.960 -0.005 0.000 0.685 9 G HA3 0.009 3.966 3.960 -0.005 0.000 0.685 9 G C 0.203 175.122 174.900 0.032 0.000 1.278 9 G CA -0.583 44.506 45.100 -0.018 0.000 0.822 9 G HN 0.476 nan 8.290 nan 0.000 0.652 10 L N -0.242 120.991 121.223 0.017 0.000 4.555 10 L HA -0.259 4.078 4.340 -0.005 0.000 0.431 10 L C 2.082 178.988 176.870 0.060 0.000 1.136 10 L CA 1.733 56.591 54.840 0.031 0.000 0.972 10 L CB -1.378 40.697 42.059 0.027 0.000 1.999 10 L HN 2.944 nan 8.230 nan 0.000 0.900 11 G N -1.109 107.739 108.800 0.079 0.000 2.179 11 G HA2 -0.261 3.695 3.960 -0.005 0.000 0.220 11 G HA3 -0.261 3.695 3.960 -0.005 0.000 0.220 11 G C 0.284 175.270 174.900 0.142 0.000 0.990 11 G CA 0.534 45.692 45.100 0.097 0.000 0.646 11 G HN 0.873 nan 8.290 nan 0.000 0.517 12 S N -0.240 115.565 115.700 0.174 0.000 2.681 12 S HA 0.756 5.223 4.470 -0.005 0.000 0.270 12 S C -0.572 174.186 174.600 0.263 0.000 1.209 12 S CA -0.314 58.025 58.200 0.233 0.000 0.988 12 S CB 2.293 65.653 63.200 0.267 0.000 1.006 12 S HN 0.135 nan 8.310 nan 0.000 0.558 13 D N -0.239 120.317 120.400 0.260 0.000 2.419 13 D HA 0.576 5.213 4.640 -0.005 0.000 0.234 13 D C -1.286 175.052 176.300 0.063 0.000 1.014 13 D CA -0.450 53.678 54.000 0.215 0.000 0.919 13 D CB 1.811 42.775 40.800 0.273 0.000 1.366 13 D HN 0.443 nan 8.370 nan 0.000 0.490 14 L N 1.457 122.677 121.223 -0.005 0.000 2.325 14 L HA 0.520 4.856 4.340 -0.005 0.000 0.281 14 L C -1.418 175.381 176.870 -0.117 0.000 1.004 14 L CA -0.401 54.296 54.840 -0.238 0.000 0.823 14 L CB 1.138 43.025 42.059 -0.287 0.000 1.236 14 L HN 0.256 nan 8.230 nan 0.000 0.415 15 I N 4.085 124.571 120.570 -0.140 0.000 2.355 15 I HA 0.461 4.628 4.170 -0.005 0.000 0.288 15 I C -0.345 175.741 176.117 -0.051 0.000 0.999 15 I CA 0.200 61.460 61.300 -0.065 0.000 1.163 15 I CB 1.700 39.646 38.000 -0.089 0.000 1.316 15 I HN 0.559 nan 8.210 nan 0.000 0.454 16 S N 7.187 122.866 115.700 -0.035 0.000 2.478 16 S HA 0.736 5.203 4.470 -0.005 0.000 0.312 16 S C -0.445 174.156 174.600 0.002 0.000 1.094 16 S CA -0.748 57.420 58.200 -0.054 0.000 1.081 16 S CB 1.054 64.221 63.200 -0.056 0.000 1.007 16 S HN 0.330 nan 8.310 nan 0.000 0.475 17 L N 2.282 123.510 121.223 0.008 0.000 2.334 17 L HA 0.701 5.037 4.340 -0.005 0.000 0.276 17 L C -0.240 176.698 176.870 0.114 0.000 1.014 17 L CA -0.666 54.227 54.840 0.088 0.000 0.815 17 L CB 1.890 44.056 42.059 0.179 0.000 1.268 17 L HN 0.480 nan 8.230 nan 0.000 0.428 18 T N 1.094 115.737 114.554 0.148 0.000 2.840 18 T HA 0.321 4.668 4.350 -0.005 0.000 0.287 18 T C -0.348 174.464 174.700 0.186 0.000 0.991 18 T CA -0.842 61.359 62.100 0.169 0.000 0.964 18 T CB 1.359 70.287 68.868 0.100 0.000 0.954 18 T HN 0.692 nan 8.240 nan 0.000 0.438 19 N N 1.936 120.780 118.700 0.240 0.000 2.405 19 N HA 0.226 4.962 4.740 -0.005 0.000 0.269 19 N C 1.098 176.643 175.510 0.060 0.000 1.249 19 N CA -0.970 52.140 53.050 0.099 0.000 0.974 19 N CB 0.676 39.114 38.487 -0.080 0.000 1.204 19 N HN 0.524 nan 8.380 nan 0.000 0.565 20 K N -1.145 119.262 120.400 0.012 0.000 2.209 20 K HA -0.041 4.276 4.320 -0.005 0.000 0.204 20 K C 1.202 177.815 176.600 0.022 0.000 1.048 20 K CA 1.170 57.465 56.287 0.013 0.000 0.940 20 K CB -0.431 32.067 32.500 -0.003 0.000 0.729 20 K HN 0.614 nan 8.250 nan 0.000 0.451 21 A N 0.030 122.865 122.820 0.026 0.000 2.238 21 A HA 0.204 4.521 4.320 -0.005 0.000 0.208 21 A C 1.412 179.033 177.584 0.061 0.000 1.177 21 A CA 0.829 52.889 52.037 0.037 0.000 0.804 21 A CB -0.331 18.690 19.000 0.035 0.000 0.823 21 A HN 0.577 nan 8.150 nan 0.000 0.482 22 G N -1.769 107.080 108.800 0.081 0.000 2.195 22 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.246 22 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.246 22 G C 0.242 175.214 174.900 0.120 0.000 0.984 22 G CA 0.061 45.211 45.100 0.082 0.000 0.633 22 G HN 0.769 nan 8.290 nan 0.000 0.525 23 V N 2.607 122.639 119.914 0.197 0.000 2.572 23 V HA 0.535 4.652 4.120 -0.005 0.000 0.291 23 V C 1.050 177.340 176.094 0.328 0.000 1.039 23 V CA 0.742 63.215 62.300 0.288 0.000 1.055 23 V CB 1.058 33.158 31.823 0.462 0.000 0.969 23 V HN 0.809 nan 8.190 nan 0.000 0.482 24 T N 3.785 118.445 114.554 0.177 0.000 2.888 24 T HA 0.826 5.173 4.350 -0.005 0.000 0.284 24 T C -0.693 173.955 174.700 -0.086 0.000 1.017 24 T CA -0.661 61.476 62.100 0.062 0.000 1.022 24 T CB 2.051 70.929 68.868 0.018 0.000 1.013 24 T HN 0.598 nan 8.240 nan 0.000 0.465 25 I N 1.369 121.753 120.570 -0.309 0.000 2.827 25 I HA 0.652 4.819 4.170 -0.005 0.000 0.298 25 I C -1.249 174.475 176.117 -0.654 0.000 1.235 25 I CA -0.511 60.398 61.300 -0.652 0.000 1.021 25 I CB 2.190 39.397 38.000 -1.322 0.000 1.259 25 I HN 1.088 nan 8.210 nan 0.000 0.427 26 S N 4.580 119.749 115.700 -0.886 0.000 2.569 26 S HA 0.800 5.267 4.470 -0.005 0.000 0.280 26 S C -1.186 172.746 174.600 -1.113 0.000 1.111 26 S CA -0.605 57.145 58.200 -0.751 0.000 0.887 26 S CB 1.772 64.720 63.200 -0.419 0.000 1.095 26 S HN 0.469 nan 8.310 nan 0.000 0.476 27 F N -0.114 119.590 119.950 -0.409 0.000 2.650 27 F HA 0.814 5.338 4.527 -0.005 0.000 0.320 27 F C 0.376 175.918 175.800 -0.430 0.000 1.091 27 F CA -0.701 57.031 58.000 -0.447 0.000 0.962 27 F CB 2.332 41.128 39.000 -0.339 0.000 1.363 27 F HN 0.728 nan 8.300 nan 0.000 0.482 28 T N 0.081 114.484 114.554 -0.252 0.000 2.909 28 T HA 0.233 4.580 4.350 -0.005 0.000 0.299 28 T C 0.260 174.804 174.700 -0.260 0.000 1.073 28 T CA -0.766 61.180 62.100 -0.256 0.000 0.999 28 T CB 0.929 69.616 68.868 -0.302 0.000 1.098 28 T HN 0.700 nan 8.240 nan 0.000 0.477 29 N N 3.119 121.813 118.700 -0.011 0.000 2.521 29 N HA 0.000 4.737 4.740 -0.005 0.000 0.188 29 N C 0.495 176.023 175.510 0.029 0.000 1.146 29 N CA -0.033 53.070 53.050 0.089 0.000 0.893 29 N CB -0.366 38.442 38.487 0.535 0.000 0.975 29 N HN 0.416 nan 8.380 nan 0.000 0.451 30 L N 1.170 122.388 121.223 -0.007 0.000 2.385 30 L HA 0.414 4.751 4.340 -0.005 0.000 0.285 30 L C 0.958 177.772 176.870 -0.094 0.000 1.125 30 L CA 0.624 55.487 54.840 0.039 0.000 0.890 30 L CB -0.355 41.740 42.059 0.061 0.000 1.251 30 L HN 0.434 nan 8.230 nan 0.000 0.445 31 G N 3.724 112.511 108.800 -0.022 0.000 2.137 31 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.237 31 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.237 31 G C 0.695 175.227 174.900 -0.614 0.000 1.002 31 G CA -0.020 45.019 45.100 -0.103 0.000 0.702 31 G HN 1.957 nan 8.290 nan 0.000 0.515 32 A N -1.068 121.035 122.820 -1.195 0.000 2.261 32 A HA -0.060 4.257 4.320 -0.005 0.000 0.282 32 A C 0.787 177.848 177.584 -0.871 0.000 1.403 32 A CA 2.448 53.482 52.037 -1.671 0.000 0.753 32 A CB -1.004 16.819 19.000 -1.962 0.000 1.125 32 A HN 1.768 nan 8.150 nan 0.000 0.358 33 R N 0.593 120.684 120.500 -0.681 0.000 2.778 33 R HA 0.767 5.104 4.340 -0.005 0.000 0.277 33 R C -0.186 175.923 176.300 -0.318 0.000 0.977 33 R CA -0.864 55.009 56.100 -0.378 0.000 0.950 33 R CB 1.071 31.139 30.300 -0.386 0.000 1.165 33 R HN 0.758 nan 8.270 nan 0.000 0.474 34 I N 4.145 124.558 120.570 -0.263 0.000 2.428 34 I HA 0.092 4.259 4.170 -0.005 0.000 0.289 34 I C 0.045 175.893 176.117 -0.448 0.000 1.019 34 I CA -0.250 60.729 61.300 -0.535 0.000 1.351 34 I CB 1.599 39.093 38.000 -0.844 0.000 1.412 34 I HN 0.540 nan 8.210 nan 0.000 0.513 35 V N 5.444 125.043 119.914 -0.525 0.000 2.788 35 V HA 0.214 4.331 4.120 -0.005 0.000 0.241 35 V C 0.097 176.066 176.094 -0.208 0.000 1.083 35 V CA 0.707 62.859 62.300 -0.247 0.000 1.103 35 V CB -0.074 31.575 31.823 -0.290 0.000 0.800 35 V HN 0.812 nan 8.190 nan 0.000 0.476 36 D N -2.629 117.557 120.400 -0.356 0.000 2.599 36 D HA 0.357 4.993 4.640 -0.005 0.000 0.252 36 D C -2.380 173.774 176.300 -0.242 0.000 1.232 36 D CA -0.396 53.493 54.000 -0.186 0.000 0.819 36 D CB 2.228 43.011 40.800 -0.029 0.000 1.401 36 D HN -0.064 nan 8.370 nan 0.000 0.429 37 W N 3.102 124.227 121.300 -0.292 0.000 3.089 37 W HA 0.409 5.066 4.660 -0.005 0.000 0.333 37 W C -1.540 174.899 176.519 -0.133 0.000 1.053 37 W CA -0.436 56.716 57.345 -0.321 0.000 1.257 37 W CB 0.645 29.881 29.460 -0.373 0.000 1.281 37 W HN 0.328 nan 8.180 nan 0.000 0.427 38 Q N 3.689 123.525 119.800 0.060 0.000 2.413 38 Q HA 0.542 4.879 4.340 -0.005 0.000 0.276 38 Q C -1.039 174.907 176.000 -0.091 0.000 1.099 38 Q CA -1.154 54.607 55.803 -0.070 0.000 0.814 38 Q CB 3.812 32.496 28.738 -0.090 0.000 1.379 38 Q HN 0.291 nan 8.270 nan 0.000 0.436 39 K N 1.739 122.063 120.400 -0.128 0.000 2.507 39 K HA 0.130 4.447 4.320 -0.005 0.000 0.252 39 K C -1.252 175.302 176.600 -0.077 0.000 0.943 39 K CA -0.318 55.914 56.287 -0.092 0.000 0.808 39 K CB 0.916 33.342 32.500 -0.123 0.000 1.142 39 K HN 0.616 nan 8.250 nan 0.000 0.426 40 D N 3.357 123.728 120.400 -0.048 0.000 2.689 40 D HA -0.194 4.443 4.640 -0.005 0.000 0.237 40 D C 0.650 176.908 176.300 -0.070 0.000 1.148 40 D CA 1.772 55.745 54.000 -0.045 0.000 0.656 40 D CB -1.104 39.675 40.800 -0.035 0.000 1.050 40 D HN 1.113 nan 8.370 nan 0.000 0.426 41 G N -0.302 108.442 108.800 -0.094 0.000 2.162 41 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.260 41 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.260 41 G C 0.305 175.077 174.900 -0.213 0.000 0.976 41 G CA 0.843 45.860 45.100 -0.139 0.000 0.655 41 G HN 0.608 nan 8.290 nan 0.000 0.533 42 K N 0.604 120.891 120.400 -0.188 0.000 2.244 42 K HA 0.469 4.786 4.320 -0.005 0.000 0.260 42 K C -0.131 176.350 176.600 -0.197 0.000 0.951 42 K CA -0.960 55.209 56.287 -0.197 0.000 0.826 42 K CB 0.544 32.985 32.500 -0.098 0.000 1.108 42 K HN 0.221 nan 8.250 nan 0.000 0.433 43 H N 5.083 124.132 119.070 -0.035 0.000 2.848 43 H HA 0.029 4.582 4.556 -0.005 0.000 0.317 43 H C 0.942 176.256 175.328 -0.023 0.000 1.046 43 H CA 0.301 56.335 56.048 -0.025 0.000 1.470 43 H CB 0.895 30.670 29.762 0.022 0.000 1.483 43 H HN 0.563 nan 8.280 nan 0.000 0.548 44 L N 3.917 125.187 121.223 0.079 0.000 2.416 44 L HA 0.157 4.494 4.340 -0.005 0.000 0.216 44 L C 1.032 178.003 176.870 0.167 0.000 1.098 44 L CA 0.613 55.485 54.840 0.054 0.000 0.840 44 L CB 0.179 42.130 42.059 -0.180 0.000 0.981 44 L HN 0.486 nan 8.230 nan 0.000 0.462 45 I N -3.917 116.700 120.570 0.079 0.000 3.239 45 I HA 0.395 4.562 4.170 -0.005 0.000 0.314 45 I C -0.812 175.232 176.117 -0.121 0.000 1.126 45 I CA -1.044 60.215 61.300 -0.068 0.000 0.973 45 I CB 1.904 39.773 38.000 -0.219 0.000 1.252 45 I HN -0.282 nan 8.210 nan 0.000 0.463 46 L N 1.736 122.828 121.223 -0.218 0.000 2.334 46 L HA 0.856 5.193 4.340 -0.005 0.000 0.277 46 L C 0.300 176.993 176.870 -0.296 0.000 1.075 46 L CA -0.249 54.340 54.840 -0.418 0.000 0.804 46 L CB 1.204 42.851 42.059 -0.686 0.000 1.174 46 L HN 0.983 nan 8.230 nan 0.000 0.438 47 G N 1.756 110.358 108.800 -0.329 0.000 2.523 47 G HA2 0.496 4.453 3.960 -0.005 0.000 0.291 47 G HA3 0.496 4.453 3.960 -0.005 0.000 0.291 47 G C -1.590 173.029 174.900 -0.468 0.000 1.450 47 G CA -0.605 44.334 45.100 -0.269 0.000 0.790 47 G HN 0.315 nan 8.290 nan 0.000 0.496 48 F N -0.831 119.038 119.950 -0.136 0.000 2.535 48 F HA 0.463 4.987 4.527 -0.006 0.000 0.367 48 F C 0.855 176.734 175.800 0.131 0.000 1.096 48 F CA -0.919 56.912 58.000 -0.281 0.000 1.088 48 F CB 1.870 40.437 39.000 -0.722 0.000 1.387 48 F HN 0.318 nan 8.300 nan 0.000 0.494 49 D N -0.427 120.144 120.400 0.284 0.000 2.398 49 D HA 0.092 4.729 4.640 -0.005 0.000 0.210 49 D C -0.304 175.977 176.300 -0.031 0.000 1.094 49 D CA 0.513 54.675 54.000 0.270 0.000 0.839 49 D CB 0.716 41.639 40.800 0.206 0.000 0.963 49 D HN 0.394 nan 8.370 nan 0.000 0.506 50 S N -1.256 114.249 115.700 -0.324 0.000 2.588 50 S HA 0.563 5.030 4.470 -0.005 0.000 0.269 50 S C 0.732 174.948 174.600 -0.640 0.000 1.157 50 S CA -0.320 57.317 58.200 -0.939 0.000 0.824 50 S CB 1.866 64.766 63.200 -0.499 0.000 1.126 50 S HN -0.107 nan 8.310 nan 0.000 0.464 51 A N 1.751 124.138 122.820 -0.722 0.000 1.883 51 A HA -0.059 4.258 4.320 -0.005 0.000 0.217 51 A C 2.003 179.596 177.584 0.014 0.000 1.186 51 A CA 2.006 54.013 52.037 -0.050 0.000 0.624 51 A CB -1.073 17.933 19.000 0.009 0.000 0.822 51 A HN 0.909 nan 8.150 nan 0.000 0.444 52 K N -0.380 119.949 120.400 -0.118 0.000 2.113 52 K HA -0.225 4.092 4.320 -0.005 0.000 0.208 52 K C 1.961 178.448 176.600 -0.188 0.000 1.047 52 K CA 1.805 58.019 56.287 -0.122 0.000 0.928 52 K CB -0.176 32.237 32.500 -0.145 0.000 0.716 52 K HN 0.666 nan 8.250 nan 0.000 0.446 53 E N -0.806 119.210 120.200 -0.307 0.000 2.085 53 E HA -0.215 4.132 4.350 -0.005 0.000 0.194 53 E C 1.872 178.066 176.600 -0.677 0.000 0.994 53 E CA 1.527 57.549 56.400 -0.631 0.000 0.801 53 E CB -0.123 29.024 29.700 -0.920 0.000 0.743 53 E HN 0.404 nan 8.360 nan 0.000 0.453 54 Y N 0.571 120.764 120.300 -0.179 0.000 2.181 54 Y HA -0.188 4.359 4.550 -0.005 0.000 0.288 54 Y C 2.189 178.062 175.900 -0.046 0.000 1.146 54 Y CA 0.960 59.102 58.100 0.069 0.000 1.164 54 Y CB -0.063 38.513 38.460 0.193 0.000 0.982 54 Y HN 0.027 nan 8.280 nan 0.000 0.515 55 L N -0.599 120.664 121.223 0.068 0.000 2.217 55 L HA -0.138 4.199 4.340 -0.005 0.000 0.211 55 L C 1.784 178.606 176.870 -0.080 0.000 1.107 55 L CA 1.276 56.113 54.840 -0.004 0.000 0.783 55 L CB -0.293 41.758 42.059 -0.013 0.000 0.919 55 L HN 0.324 nan 8.230 nan 0.000 0.442 56 E N -0.430 119.674 120.200 -0.160 0.000 2.251 56 E HA -0.049 4.298 4.350 -0.005 0.000 0.194 56 E C 1.797 178.259 176.600 -0.231 0.000 0.964 56 E CA 0.291 56.580 56.400 -0.185 0.000 0.868 56 E CB 0.465 30.038 29.700 -0.213 0.000 0.828 56 E HN 0.394 nan 8.360 nan 0.000 0.481 57 K N 0.116 120.305 120.400 -0.352 0.000 2.102 57 K HA 0.041 4.357 4.320 -0.005 0.000 0.208 57 K C 0.164 176.658 176.600 -0.177 0.000 1.027 57 K CA 0.674 56.738 56.287 -0.373 0.000 0.958 57 K CB 0.450 32.494 32.500 -0.760 0.000 0.819 57 K HN -0.137 nan 8.250 nan 0.000 0.453 58 D N -1.553 118.818 120.400 -0.048 0.000 2.861 58 D HA 0.250 4.887 4.640 -0.005 0.000 0.216 58 D C -0.934 175.506 176.300 0.233 0.000 1.323 58 D CA -0.341 53.716 54.000 0.096 0.000 0.917 58 D CB 1.786 42.676 40.800 0.151 0.000 1.582 58 D HN 0.122 nan 8.370 nan 0.000 0.576 59 A N 3.167 126.025 122.820 0.063 0.000 2.238 59 A HA 0.073 4.389 4.320 -0.005 0.000 0.208 59 A C 0.866 178.522 177.584 0.120 0.000 1.177 59 A CA 0.520 52.632 52.037 0.125 0.000 0.804 59 A CB -0.441 18.577 19.000 0.030 0.000 0.823 59 A HN 0.656 nan 8.150 nan 0.000 0.482 60 Y N 0.218 120.683 120.300 0.276 0.000 2.397 60 Y HA 0.077 4.623 4.550 -0.006 0.000 0.292 60 Y C -1.388 174.648 175.900 0.226 0.000 1.115 60 Y CA -0.687 57.462 58.100 0.083 0.000 1.208 60 Y CB -0.803 37.532 38.460 -0.209 0.000 1.046 60 Y HN 0.143 nan 8.280 nan 0.000 0.552 61 P HA -0.016 nan 4.420 nan 0.000 0.260 61 P C 0.830 178.357 177.300 0.379 0.000 1.185 61 P CA 1.953 65.412 63.100 0.599 0.000 0.763 61 P CB 0.283 32.256 31.700 0.455 0.000 0.776 62 G N 2.242 111.223 108.800 0.301 0.000 2.196 62 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.268 62 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.268 62 G C 0.506 175.468 174.900 0.102 0.000 0.975 62 G CA 0.197 45.376 45.100 0.131 0.000 0.648 62 G HN 0.861 nan 8.290 nan 0.000 0.538 63 A N -0.527 122.385 122.820 0.155 0.000 2.313 63 A HA 0.720 5.036 4.320 -0.005 0.000 0.261 63 A C 0.702 178.363 177.584 0.129 0.000 1.090 63 A CA 0.837 52.932 52.037 0.096 0.000 0.807 63 A CB 0.497 19.601 19.000 0.173 0.000 1.055 63 A HN 0.666 nan 8.150 nan 0.000 0.492 64 T N 1.195 115.786 114.554 0.062 0.000 2.729 64 T HA 0.453 4.800 4.350 -0.005 0.000 0.296 64 T C 0.002 174.788 174.700 0.145 0.000 0.928 64 T CA 0.053 62.218 62.100 0.109 0.000 1.045 64 T CB 0.076 68.931 68.868 -0.021 0.000 0.902 64 T HN 1.140 nan 8.240 nan 0.000 0.500 65 V N 1.813 121.765 119.914 0.063 0.000 2.581 65 V HA 1.087 5.204 4.120 -0.005 0.000 0.303 65 V C 0.139 176.188 176.094 -0.074 0.000 1.041 65 V CA -0.178 62.110 62.300 -0.021 0.000 0.907 65 V CB 1.327 32.975 31.823 -0.292 0.000 0.994 65 V HN 1.012 nan 8.190 nan 0.000 0.442 66 G N 3.650 112.430 108.800 -0.033 0.000 2.335 66 G HA2 0.436 4.393 3.960 -0.005 0.000 0.291 66 G HA3 0.436 4.393 3.960 -0.005 0.000 0.291 66 G C -2.869 171.955 174.900 -0.127 0.000 1.261 66 G CA 0.132 45.132 45.100 -0.167 0.000 0.871 66 G HN 0.447 nan 8.290 nan 0.000 0.491 67 P HA 0.064 nan 4.420 nan 0.000 0.219 67 P C 0.915 177.881 177.300 -0.555 0.000 1.146 67 P CA 1.830 64.616 63.100 -0.524 0.000 0.808 67 P CB -0.045 31.314 31.700 -0.568 0.000 0.779 68 T N -2.992 111.410 114.554 -0.253 0.000 2.786 68 T HA 0.742 5.089 4.350 -0.005 0.000 0.283 68 T C -0.225 174.453 174.700 -0.036 0.000 0.992 68 T CA -1.070 60.956 62.100 -0.123 0.000 0.954 68 T CB 1.675 70.577 68.868 0.056 0.000 0.934 68 T HN 0.028 nan 8.240 nan 0.000 0.440 69 A N 2.844 125.625 122.820 -0.064 0.000 2.354 69 A HA 0.888 5.205 4.320 -0.005 0.000 0.269 69 A C 1.146 178.813 177.584 0.139 0.000 1.109 69 A CA 0.316 52.387 52.037 0.057 0.000 0.800 69 A CB -0.465 18.498 19.000 -0.062 0.000 1.045 69 A HN 2.311 nan 8.150 nan 0.000 0.489 70 G N 1.412 110.402 108.800 0.316 0.000 2.627 70 G HA2 -0.096 3.860 3.960 -0.005 0.000 0.214 70 G HA3 -0.096 3.860 3.960 -0.005 0.000 0.214 70 G C -0.449 174.360 174.900 -0.153 0.000 1.331 70 G CA -0.404 44.683 45.100 -0.022 0.000 0.891 70 G HN 0.991 nan 8.290 nan 0.000 0.539 71 R N -0.713 119.691 120.500 -0.160 0.000 2.312 71 R HA 0.596 4.932 4.340 -0.005 0.000 0.311 71 R C -0.206 176.051 176.300 -0.071 0.000 1.004 71 R CA -0.503 55.517 56.100 -0.133 0.000 0.902 71 R CB 1.172 31.383 30.300 -0.148 0.000 1.073 71 R HN 0.406 nan 8.270 nan 0.000 0.457 72 I N 2.981 123.521 120.570 -0.049 0.000 2.354 72 I HA 0.139 4.306 4.170 -0.005 0.000 0.286 72 I C 0.320 176.417 176.117 -0.034 0.000 1.007 72 I CA -0.624 60.658 61.300 -0.030 0.000 1.167 72 I CB 1.415 39.408 38.000 -0.011 0.000 1.320 72 I HN 0.394 nan 8.210 nan 0.000 0.458 73 K N 6.972 127.352 120.400 -0.035 0.000 2.473 73 K HA -0.110 4.207 4.320 -0.005 0.000 0.277 73 K C 0.020 176.605 176.600 -0.026 0.000 1.052 73 K CA 0.556 56.824 56.287 -0.033 0.000 1.114 73 K CB 0.223 32.704 32.500 -0.031 0.000 0.869 73 K HN 0.623 nan 8.250 nan 0.000 0.481 74 D N 3.113 123.498 120.400 -0.025 0.000 3.039 74 D HA -0.207 4.429 4.640 -0.005 0.000 0.222 74 D C 0.655 176.943 176.300 -0.021 0.000 1.179 74 D CA 1.504 55.492 54.000 -0.021 0.000 0.880 74 D CB -1.439 39.350 40.800 -0.018 0.000 1.115 74 D HN 1.046 nan 8.370 nan 0.000 0.416 75 G N -0.195 108.590 108.800 -0.025 0.000 2.233 75 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.270 75 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.270 75 G C 0.123 175.002 174.900 -0.035 0.000 1.011 75 G CA 0.635 45.716 45.100 -0.032 0.000 0.762 75 G HN 0.516 nan 8.290 nan 0.000 0.511 76 L N 0.910 122.120 121.223 -0.021 0.000 2.265 76 L HA 0.706 5.042 4.340 -0.005 0.000 0.289 76 L C 0.409 177.282 176.870 0.005 0.000 1.033 76 L CA -0.816 54.020 54.840 -0.008 0.000 0.814 76 L CB 1.610 43.665 42.059 -0.007 0.000 1.203 76 L HN 0.441 nan 8.230 nan 0.000 0.423 77 V N 1.401 121.332 119.914 0.027 0.000 3.001 77 V HA 0.618 4.735 4.120 -0.005 0.000 0.314 77 V C -0.647 175.510 176.094 0.104 0.000 1.099 77 V CA -1.045 61.281 62.300 0.044 0.000 0.989 77 V CB 1.907 33.741 31.823 0.018 0.000 1.040 77 V HN 0.656 nan 8.190 nan 0.000 0.434 78 K N 2.521 122.974 120.400 0.089 0.000 2.339 78 K HA 0.697 5.014 4.320 -0.005 0.000 0.264 78 K C -1.432 175.240 176.600 0.120 0.000 0.986 78 K CA -0.513 55.844 56.287 0.117 0.000 0.866 78 K CB 1.419 33.960 32.500 0.068 0.000 1.103 78 K HN 0.746 nan 8.250 nan 0.000 0.441 79 I N 2.747 123.436 120.570 0.199 0.000 2.411 79 I HA 0.084 4.251 4.170 -0.005 0.000 0.284 79 I C -0.187 176.016 176.117 0.143 0.000 1.012 79 I CA -0.472 60.894 61.300 0.110 0.000 1.119 79 I CB 1.835 39.794 38.000 -0.068 0.000 1.261 79 I HN 0.628 nan 8.210 nan 0.000 0.448 80 S N 4.789 120.540 115.700 0.084 0.000 3.608 80 S HA -0.193 4.273 4.470 -0.005 0.000 0.382 80 S C 1.269 175.918 174.600 0.082 0.000 0.945 80 S CA 0.762 59.005 58.200 0.073 0.000 1.256 80 S CB -1.161 62.077 63.200 0.063 0.000 0.913 80 S HN 1.345 nan 8.310 nan 0.000 0.518 81 G N 0.005 108.847 108.800 0.071 0.000 2.220 81 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.269 81 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.269 81 G C -0.027 174.906 174.900 0.056 0.000 0.977 81 G CA 1.031 46.163 45.100 0.053 0.000 0.634 81 G HN 0.686 nan 8.290 nan 0.000 0.539 82 K N 0.694 121.159 120.400 0.108 0.000 2.164 82 K HA 0.454 4.771 4.320 -0.005 0.000 0.258 82 K C -1.122 175.523 176.600 0.076 0.000 0.951 82 K CA -0.845 55.472 56.287 0.050 0.000 0.844 82 K CB 0.919 33.427 32.500 0.013 0.000 1.099 82 K HN 0.042 nan 8.250 nan 0.000 0.435 83 D N 1.612 121.960 120.400 -0.088 0.000 2.264 83 D HA 0.224 4.861 4.640 -0.005 0.000 0.250 83 D C -1.033 175.125 176.300 -0.237 0.000 1.113 83 D CA 0.255 54.222 54.000 -0.055 0.000 0.871 83 D CB 0.496 41.259 40.800 -0.063 0.000 1.167 83 D HN 0.228 nan 8.370 nan 0.000 0.447 84 Y N 0.957 121.231 120.300 -0.042 0.000 2.442 84 Y HA 0.465 5.014 4.550 -0.000 0.000 0.344 84 Y C -0.094 175.756 175.900 -0.083 0.000 0.976 84 Y CA -0.944 57.119 58.100 -0.061 0.000 1.040 84 Y CB 1.355 39.769 38.460 -0.078 0.000 1.228 84 Y HN 0.169 nan 8.280 nan 0.000 0.451 85 I N 4.589 125.189 120.570 0.051 0.000 2.321 85 I HA 0.333 4.499 4.170 -0.005 0.000 0.291 85 I C -0.519 175.574 176.117 -0.040 0.000 0.998 85 I CA -0.149 61.147 61.300 -0.006 0.000 1.227 85 I CB 0.646 38.635 38.000 -0.020 0.000 1.368 85 I HN 0.364 nan 8.210 nan 0.000 0.466 86 L N 4.817 125.980 121.223 -0.100 0.000 2.431 86 L HA 0.392 4.729 4.340 -0.005 0.000 0.260 86 L C 0.828 177.655 176.870 -0.071 0.000 1.098 86 L CA -0.895 53.837 54.840 -0.180 0.000 0.800 86 L CB 0.378 42.220 42.059 -0.361 0.000 1.210 86 L HN 0.605 nan 8.230 nan 0.000 0.465 87 N N 1.269 119.950 118.700 -0.032 0.000 2.357 87 N HA -0.067 4.670 4.740 -0.005 0.000 0.257 87 N C -0.959 174.567 175.510 0.026 0.000 1.250 87 N CA 0.277 53.343 53.050 0.027 0.000 0.862 87 N CB 0.557 39.092 38.487 0.079 0.000 1.066 87 N HN 0.537 nan 8.380 nan 0.000 0.468 88 Q N 2.324 122.136 119.800 0.021 0.000 2.398 88 Q HA 0.146 4.483 4.340 -0.005 0.000 0.251 88 Q C 0.225 176.242 176.000 0.028 0.000 0.999 88 Q CA -0.652 55.160 55.803 0.016 0.000 0.874 88 Q CB 0.763 29.504 28.738 0.004 0.000 1.215 88 Q HN 0.645 nan 8.270 nan 0.000 0.470 89 N N 1.536 120.258 118.700 0.037 0.000 2.184 89 N HA -0.025 4.711 4.740 -0.005 0.000 0.206 89 N C -0.343 175.189 175.510 0.036 0.000 1.151 89 N CA 0.011 53.090 53.050 0.049 0.000 0.878 89 N CB 0.843 39.381 38.487 0.085 0.000 1.014 89 N HN 0.455 nan 8.380 nan 0.000 0.512 90 E N 0.710 120.918 120.200 0.013 0.000 2.580 90 E HA 0.409 4.756 4.350 -0.005 0.000 0.248 90 E C 0.101 176.697 176.600 -0.006 0.000 1.018 90 E CA -0.206 56.194 56.400 0.001 0.000 0.775 90 E CB 0.382 30.066 29.700 -0.027 0.000 1.378 90 E HN 0.308 nan 8.360 nan 0.000 0.401 91 G N 4.987 113.788 108.800 0.002 0.000 2.574 91 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.282 91 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.282 91 G C -1.605 173.292 174.900 -0.004 0.000 1.257 91 G CA 0.051 45.150 45.100 -0.002 0.000 0.956 91 G HN 0.527 nan 8.290 nan 0.000 0.560 92 P HA 0.141 nan 4.420 nan 0.000 0.245 92 P C 0.557 177.847 177.300 -0.016 0.000 1.212 92 P CA 0.773 63.867 63.100 -0.011 0.000 0.774 92 P CB 0.258 31.951 31.700 -0.013 0.000 0.999 93 Q N -0.156 119.632 119.800 -0.020 0.000 2.227 93 Q HA 0.375 4.711 4.340 -0.005 0.000 0.245 93 Q C -0.144 175.843 176.000 -0.022 0.000 0.926 93 Q CA 0.266 56.051 55.803 -0.030 0.000 0.895 93 Q CB 0.628 29.337 28.738 -0.049 0.000 1.230 93 Q HN -0.152 nan 8.270 nan 0.000 0.450 94 T N 2.506 117.047 114.554 -0.022 0.000 2.753 94 T HA 0.499 4.845 4.350 -0.005 0.000 0.297 94 T C -1.048 173.636 174.700 -0.026 0.000 0.981 94 T CA -0.492 61.609 62.100 0.002 0.000 0.956 94 T CB 0.099 68.975 68.868 0.012 0.000 0.936 94 T HN 0.359 nan 8.240 nan 0.000 0.463 95 L N 4.812 126.011 121.223 -0.040 0.000 2.322 95 L HA 0.512 4.849 4.340 -0.005 0.000 0.281 95 L C -0.034 176.790 176.870 -0.078 0.000 1.014 95 L CA -0.129 54.605 54.840 -0.177 0.000 0.815 95 L CB 0.411 42.316 42.059 -0.257 0.000 1.247 95 L HN 0.673 nan 8.230 nan 0.000 0.421 96 H N 4.294 123.323 119.070 -0.067 0.000 2.527 96 H HA -0.162 4.391 4.556 -0.006 0.000 0.321 96 H C 1.266 176.620 175.328 0.042 0.000 1.092 96 H CA 0.947 56.948 56.048 -0.078 0.000 1.118 96 H CB -1.354 28.265 29.762 -0.238 0.000 1.536 96 H HN 1.152 nan 8.280 nan 0.000 0.407 97 G N -1.843 107.080 108.800 0.204 0.000 2.162 97 G HA2 0.071 4.028 3.960 -0.005 0.000 0.260 97 G HA3 0.071 4.028 3.960 -0.005 0.000 0.260 97 G C 1.030 176.109 174.900 0.300 0.000 0.976 97 G CA 1.061 46.311 45.100 0.249 0.000 0.655 97 G HN 1.843 nan 8.290 nan 0.000 0.533 98 G N -0.711 108.230 108.800 0.235 0.000 2.685 98 G HA2 0.345 4.302 3.960 -0.005 0.000 0.387 98 G HA3 0.345 4.302 3.960 -0.005 0.000 0.387 98 G C -0.086 174.944 174.900 0.217 0.000 1.324 98 G CA 0.547 45.768 45.100 0.202 0.000 0.878 98 G HN 1.973 nan 8.290 nan 0.000 0.527 99 E N 0.372 120.670 120.200 0.164 0.000 2.390 99 E HA 0.453 4.799 4.350 -0.005 0.000 0.261 99 E C 0.015 176.698 176.600 0.138 0.000 1.076 99 E CA 0.278 56.769 56.400 0.151 0.000 0.905 99 E CB 0.527 30.285 29.700 0.096 0.000 0.984 99 E HN 0.603 nan 8.360 nan 0.000 0.427 100 E N -0.090 120.172 120.200 0.103 0.000 2.199 100 E HA -0.215 4.132 4.350 -0.005 0.000 0.208 100 E C -0.489 176.129 176.600 0.030 0.000 1.310 100 E CA 0.952 57.361 56.400 0.015 0.000 0.709 100 E CB -1.616 28.095 29.700 0.018 0.000 1.127 100 E HN 0.557 nan 8.360 nan 0.000 0.354 101 S N -0.568 115.201 115.700 0.115 0.000 2.552 101 S HA 0.436 4.903 4.470 -0.005 0.000 0.271 101 S C 1.947 176.614 174.600 0.111 0.000 1.168 101 S CA 0.004 58.312 58.200 0.179 0.000 1.026 101 S CB 0.621 64.016 63.200 0.324 0.000 1.120 101 S HN 0.408 nan 8.310 nan 0.000 0.514 102 I N 0.966 121.675 120.570 0.231 0.000 2.315 102 I HA -0.207 3.959 4.170 -0.005 0.000 0.251 102 I C 2.130 178.486 176.117 0.399 0.000 1.125 102 I CA 2.173 63.641 61.300 0.280 0.000 1.392 102 I CB -0.912 37.285 38.000 0.329 0.000 1.065 102 I HN 0.775 nan 8.210 nan 0.000 0.424 103 H N 1.260 120.471 119.070 0.235 0.000 2.545 103 H HA -0.033 4.520 4.556 -0.006 0.000 0.282 103 H C 1.860 177.262 175.328 0.122 0.000 1.020 103 H CA 1.517 57.667 56.048 0.170 0.000 1.243 103 H CB -1.067 28.782 29.762 0.145 0.000 1.377 103 H HN 0.601 nan 8.280 nan 0.000 0.581 104 T N -2.098 112.227 114.554 -0.383 0.000 3.069 104 T HA 0.165 4.511 4.350 -0.005 0.000 0.252 104 T C 0.615 175.290 174.700 -0.041 0.000 1.053 104 T CA -0.610 61.332 62.100 -0.264 0.000 0.964 104 T CB 0.499 69.145 68.868 -0.370 0.000 1.005 104 T HN 0.037 nan 8.240 nan 0.000 0.532 105 K N 1.338 121.782 120.400 0.073 0.000 2.095 105 K HA 0.506 4.823 4.320 -0.005 0.000 0.252 105 K C -0.414 176.337 176.600 0.252 0.000 0.977 105 K CA -0.763 55.583 56.287 0.098 0.000 0.900 105 K CB 1.647 34.139 32.500 -0.013 0.000 1.060 105 K HN 0.232 nan 8.250 nan 0.000 0.449 106 L N 2.117 123.455 121.223 0.191 0.000 2.278 106 L HA 0.209 4.546 4.340 -0.005 0.000 0.287 106 L C -0.451 176.625 176.870 0.343 0.000 1.072 106 L CA -0.637 54.369 54.840 0.276 0.000 0.819 106 L CB 0.135 42.309 42.059 0.191 0.000 1.176 106 L HN 0.344 nan 8.230 nan 0.000 0.435 107 W N 2.027 123.422 121.300 0.158 0.000 2.359 107 W HA 0.426 5.083 4.660 -0.005 0.000 0.344 107 W C 0.751 177.446 176.519 0.292 0.000 1.170 107 W CA -0.755 56.720 57.345 0.216 0.000 1.296 107 W CB 0.921 30.554 29.460 0.289 0.000 1.197 107 W HN 0.419 nan 8.180 nan 0.000 0.618 108 T N -0.254 114.555 114.554 0.424 0.000 2.874 108 T HA 0.671 5.018 4.350 -0.005 0.000 0.281 108 T C -0.939 173.988 174.700 0.379 0.000 0.994 108 T CA -0.313 61.958 62.100 0.285 0.000 1.015 108 T CB 1.115 70.049 68.868 0.111 0.000 1.028 108 T HN 0.445 nan 8.240 nan 0.000 0.523 109 Y N -2.262 118.096 120.300 0.096 0.000 2.638 109 Y HA 0.788 5.334 4.550 -0.006 0.000 0.335 109 Y C -1.287 174.551 175.900 -0.104 0.000 1.155 109 Y CA -1.317 56.735 58.100 -0.081 0.000 1.046 109 Y CB 1.335 39.569 38.460 -0.376 0.000 1.303 109 Y HN 0.750 nan 8.280 nan 0.000 0.460 110 E N 1.372 121.582 120.200 0.016 0.000 2.292 110 E HA 0.594 4.941 4.350 -0.005 0.000 0.272 110 E C -1.739 174.878 176.600 0.027 0.000 0.881 110 E CA -1.183 55.205 56.400 -0.019 0.000 0.754 110 E CB 3.255 32.931 29.700 -0.041 0.000 1.201 110 E HN 0.541 nan 8.360 nan 0.000 0.425 111 V N 2.273 122.216 119.914 0.049 0.000 2.398 111 V HA 0.378 4.495 4.120 -0.005 0.000 0.286 111 V C -0.219 175.878 176.094 0.005 0.000 1.026 111 V CA -0.414 61.901 62.300 0.025 0.000 0.868 111 V CB 1.721 33.584 31.823 0.068 0.000 0.982 111 V HN 0.678 nan 8.190 nan 0.000 0.443 112 T N 3.237 117.786 114.554 -0.008 0.000 2.791 112 T HA 0.264 4.611 4.350 -0.005 0.000 0.288 112 T C -0.660 174.042 174.700 0.003 0.000 0.999 112 T CA -0.350 61.747 62.100 -0.004 0.000 0.952 112 T CB 1.062 69.923 68.868 -0.011 0.000 0.938 112 T HN 0.725 nan 8.240 nan 0.000 0.444 113 D N 3.427 123.831 120.400 0.008 0.000 2.380 113 D HA 0.214 4.851 4.640 -0.005 0.000 0.230 113 D C 0.376 176.679 176.300 0.005 0.000 1.154 113 D CA -0.518 53.489 54.000 0.012 0.000 0.859 113 D CB 0.572 41.382 40.800 0.017 0.000 1.045 113 D HN 0.440 nan 8.370 nan 0.000 0.495 114 L N 3.417 124.642 121.223 0.003 0.000 2.872 114 L HA 0.340 4.677 4.340 -0.005 0.000 0.245 114 L C 1.672 178.539 176.870 -0.004 0.000 1.211 114 L CA -0.120 54.718 54.840 -0.003 0.000 1.013 114 L CB -0.198 41.856 42.059 -0.009 0.000 1.326 114 L HN 0.708 nan 8.230 nan 0.000 0.525 115 G N 1.315 110.116 108.800 0.001 0.000 4.163 115 G HA2 -0.431 3.526 3.960 -0.005 0.000 0.300 115 G HA3 -0.431 3.526 3.960 -0.005 0.000 0.300 115 G C 0.947 175.843 174.900 -0.007 0.000 1.488 115 G CA 0.446 45.545 45.100 -0.002 0.000 1.052 115 G HN 0.355 nan 8.290 nan 0.000 0.687 116 A N 1.063 123.872 122.820 -0.018 0.000 2.208 116 A HA 0.543 4.860 4.320 -0.005 0.000 0.209 116 A C 0.910 178.467 177.584 -0.045 0.000 1.161 116 A CA 2.053 54.070 52.037 -0.034 0.000 0.782 116 A CB -0.086 18.891 19.000 -0.038 0.000 0.816 116 A HN 0.846 nan 8.150 nan 0.000 0.477 117 E N -0.526 119.659 120.200 -0.024 0.000 2.275 117 E HA 0.544 4.890 4.350 -0.005 0.000 0.270 117 E C -1.897 174.713 176.600 0.018 0.000 0.882 117 E CA -0.495 55.898 56.400 -0.011 0.000 0.758 117 E CB 2.190 31.880 29.700 -0.016 0.000 1.195 117 E HN -0.041 nan 8.360 nan 0.000 0.419 118 V N 4.030 123.976 119.914 0.054 0.000 2.495 118 V HA 0.347 4.463 4.120 -0.005 0.000 0.298 118 V C -0.632 175.494 176.094 0.054 0.000 1.031 118 V CA -0.671 61.663 62.300 0.057 0.000 0.871 118 V CB 1.808 33.681 31.823 0.083 0.000 0.988 118 V HN 0.715 nan 8.190 nan 0.000 0.432 119 Q N 2.866 122.673 119.800 0.012 0.000 2.312 119 Q HA 0.704 5.041 4.340 -0.005 0.000 0.263 119 Q C -1.376 174.575 176.000 -0.082 0.000 0.995 119 Q CA -0.754 55.035 55.803 -0.023 0.000 0.853 119 Q CB 2.877 31.599 28.738 -0.026 0.000 1.300 119 Q HN 0.562 nan 8.270 nan 0.000 0.448 120 V N 2.441 122.256 119.914 -0.165 0.000 2.325 120 V HA 0.304 4.421 4.120 -0.005 0.000 0.280 120 V C -0.450 175.389 176.094 -0.426 0.000 1.016 120 V CA -0.732 61.358 62.300 -0.350 0.000 0.818 120 V CB 1.122 32.641 31.823 -0.506 0.000 1.019 120 V HN 0.601 nan 8.190 nan 0.000 0.434 121 K N 4.800 124.997 120.400 -0.338 0.000 2.281 121 K HA 0.558 4.875 4.320 -0.005 0.000 0.272 121 K C -1.233 175.225 176.600 -0.238 0.000 1.048 121 K CA -0.429 55.737 56.287 -0.202 0.000 0.898 121 K CB 0.588 33.056 32.500 -0.053 0.000 1.128 121 K HN 0.455 nan 8.250 nan 0.000 0.460 122 F N 1.635 121.661 119.950 0.126 0.000 2.404 122 F HA 0.300 4.823 4.527 -0.006 0.000 0.339 122 F C 0.380 176.475 175.800 0.493 0.000 1.105 122 F CA -0.332 57.838 58.000 0.283 0.000 1.087 122 F CB 1.875 40.907 39.000 0.053 0.000 1.143 122 F HN 0.346 nan 8.300 nan 0.000 0.491 123 S N 3.464 119.594 115.700 0.716 0.000 2.568 123 S HA 0.857 5.324 4.470 -0.005 0.000 0.293 123 S C -1.508 173.196 174.600 0.174 0.000 1.089 123 S CA -0.710 57.764 58.200 0.457 0.000 0.945 123 S CB 2.272 65.600 63.200 0.213 0.000 1.077 123 S HN 0.515 nan 8.310 nan 0.000 0.485 124 L N 1.607 122.740 121.223 -0.150 0.000 2.643 124 L HA 0.585 4.922 4.340 -0.005 0.000 0.256 124 L C -1.896 174.787 176.870 -0.312 0.000 0.931 124 L CA -0.380 54.165 54.840 -0.491 0.000 0.895 124 L CB 1.732 42.922 42.059 -1.448 0.000 1.430 124 L HN 0.516 nan 8.230 nan 0.000 0.419 125 V N 2.809 122.580 119.914 -0.239 0.000 2.370 125 V HA 0.535 4.651 4.120 -0.005 0.000 0.283 125 V C 0.092 176.094 176.094 -0.153 0.000 1.023 125 V CA -0.368 61.840 62.300 -0.154 0.000 0.857 125 V CB 1.616 33.380 31.823 -0.098 0.000 0.985 125 V HN 0.789 nan 8.190 nan 0.000 0.443 126 S N 5.266 120.893 115.700 -0.122 0.000 2.411 126 S HA 0.329 4.796 4.470 -0.005 0.000 0.294 126 S C 0.195 174.765 174.600 -0.049 0.000 1.115 126 S CA -0.770 57.378 58.200 -0.086 0.000 1.071 126 S CB -0.289 62.869 63.200 -0.070 0.000 0.967 126 S HN 0.807 nan 8.310 nan 0.000 0.488 127 N N 3.509 122.189 118.700 -0.033 0.000 2.381 127 N HA 0.097 4.834 4.740 -0.005 0.000 0.241 127 N C -0.385 175.132 175.510 0.012 0.000 1.279 127 N CA -0.177 52.865 53.050 -0.013 0.000 0.896 127 N CB 0.254 38.737 38.487 -0.008 0.000 1.118 127 N HN 0.691 nan 8.380 nan 0.000 0.438 128 D N -0.393 120.014 120.400 0.012 0.000 2.493 128 D HA 0.241 4.878 4.640 -0.005 0.000 0.240 128 D C 1.226 177.554 176.300 0.048 0.000 1.142 128 D CA 1.531 55.548 54.000 0.029 0.000 0.872 128 D CB 0.059 40.871 40.800 0.021 0.000 1.173 128 D HN 0.679 nan 8.370 nan 0.000 0.467 129 G N 2.530 111.374 108.800 0.073 0.000 2.225 129 G HA2 -0.278 3.678 3.960 -0.005 0.000 0.254 129 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.254 129 G C 0.598 175.560 174.900 0.103 0.000 0.988 129 G CA 0.355 45.506 45.100 0.084 0.000 0.625 129 G HN 0.723 nan 8.290 nan 0.000 0.527 130 T N 1.990 116.610 114.554 0.110 0.000 2.831 130 T HA 0.332 4.679 4.350 -0.005 0.000 0.291 130 T C 1.063 175.896 174.700 0.222 0.000 0.981 130 T CA 0.933 63.107 62.100 0.122 0.000 1.174 130 T CB 0.284 69.203 68.868 0.085 0.000 0.929 130 T HN 0.596 nan 8.240 nan 0.000 0.532 131 N N 1.841 120.645 118.700 0.174 0.000 2.713 131 N HA -0.241 4.496 4.740 -0.005 0.000 0.251 131 N C 1.126 176.692 175.510 0.093 0.000 1.117 131 N CA 1.864 55.031 53.050 0.196 0.000 0.770 131 N CB -1.407 37.263 38.487 0.305 0.000 1.137 131 N HN 1.185 nan 8.380 nan 0.000 0.566 132 G N -2.644 106.194 108.800 0.063 0.000 2.175 132 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.244 132 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.244 132 G C -0.170 174.679 174.900 -0.085 0.000 0.982 132 G CA 0.238 45.322 45.100 -0.026 0.000 0.641 132 G HN 0.421 nan 8.290 nan 0.000 0.527 133 Y N 1.475 121.786 120.300 0.018 0.000 2.336 133 Y HA 0.482 5.030 4.550 -0.004 0.000 0.335 133 Y C -1.777 174.089 175.900 -0.056 0.000 1.046 133 Y CA -2.220 55.859 58.100 -0.034 0.000 1.198 133 Y CB 0.908 39.365 38.460 -0.005 0.000 1.182 133 Y HN -0.026 nan 8.280 nan 0.000 0.502 134 P HA 0.182 nan 4.420 nan 0.000 0.268 134 P C 0.203 177.510 177.300 0.013 0.000 1.205 134 P CA 0.342 63.421 63.100 -0.035 0.000 0.771 134 P CB 1.028 32.624 31.700 -0.175 0.000 0.858 135 G N 1.656 110.461 108.800 0.008 0.000 2.677 135 G HA2 0.427 4.383 3.960 -0.005 0.000 0.283 135 G HA3 0.427 4.383 3.960 -0.005 0.000 0.283 135 G C -1.203 173.689 174.900 -0.012 0.000 1.221 135 G CA -0.806 44.288 45.100 -0.009 0.000 0.851 135 G HN 0.539 nan 8.290 nan 0.000 0.504 136 K N -0.552 119.836 120.400 -0.020 0.000 2.219 136 K HA 0.569 4.886 4.320 -0.005 0.000 0.258 136 K C -0.658 175.906 176.600 -0.061 0.000 1.008 136 K CA -0.122 56.146 56.287 -0.033 0.000 0.928 136 K CB 1.169 33.650 32.500 -0.032 0.000 0.983 136 K HN 0.316 nan 8.250 nan 0.000 0.484 137 I N 1.704 122.225 120.570 -0.082 0.000 2.418 137 I HA 0.166 4.333 4.170 -0.005 0.000 0.287 137 I C -0.531 175.509 176.117 -0.129 0.000 1.008 137 I CA -0.760 60.456 61.300 -0.140 0.000 1.104 137 I CB 1.811 39.701 38.000 -0.183 0.000 1.264 137 I HN 0.637 nan 8.210 nan 0.000 0.438 138 E N 7.514 127.640 120.200 -0.123 0.000 2.130 138 E HA 0.503 4.849 4.350 -0.005 0.000 0.284 138 E C -0.865 175.694 176.600 -0.068 0.000 1.018 138 E CA -0.353 55.999 56.400 -0.080 0.000 0.817 138 E CB 1.508 31.178 29.700 -0.049 0.000 1.078 138 E HN 0.483 nan 8.360 nan 0.000 0.396 139 M N 1.705 121.295 119.600 -0.017 0.000 2.598 139 M HA 0.376 4.852 4.480 -0.005 0.000 0.317 139 M C -0.341 176.112 176.300 0.254 0.000 1.179 139 M CA -0.717 54.653 55.300 0.115 0.000 0.936 139 M CB 2.232 34.973 32.600 0.235 0.000 1.713 139 M HN 0.423 nan 8.290 nan 0.000 0.460 140 S N 0.970 116.867 115.700 0.329 0.000 2.541 140 S HA 0.840 5.307 4.470 -0.005 0.000 0.271 140 S C -1.403 173.376 174.600 0.298 0.000 1.133 140 S CA -0.782 57.637 58.200 0.364 0.000 0.876 140 S CB 1.802 65.137 63.200 0.225 0.000 1.105 140 S HN 0.469 nan 8.310 nan 0.000 0.470 141 V N 2.404 122.458 119.914 0.234 0.000 2.483 141 V HA 0.583 4.700 4.120 -0.005 0.000 0.297 141 V C -0.430 175.634 176.094 -0.051 0.000 1.027 141 V CA -0.476 61.782 62.300 -0.070 0.000 0.855 141 V CB 1.815 33.480 31.823 -0.264 0.000 0.995 141 V HN 1.029 nan 8.190 nan 0.000 0.424 142 T N 4.422 118.868 114.554 -0.181 0.000 2.770 142 T HA 0.483 4.830 4.350 -0.005 0.000 0.283 142 T C -0.526 174.021 174.700 -0.255 0.000 0.988 142 T CA -0.364 61.664 62.100 -0.121 0.000 0.957 142 T CB 0.326 69.183 68.868 -0.017 0.000 0.930 142 T HN 0.578 nan 8.240 nan 0.000 0.443 143 H N 2.066 121.057 119.070 -0.131 0.000 2.459 143 H HA 0.597 5.149 4.556 -0.005 0.000 0.332 143 H C 0.090 175.333 175.328 -0.140 0.000 1.094 143 H CA -0.350 55.597 56.048 -0.168 0.000 1.224 143 H CB 1.688 31.004 29.762 -0.743 0.000 1.449 143 H HN 0.726 nan 8.280 nan 0.000 0.484 144 S N 3.009 118.834 115.700 0.208 0.000 2.569 144 S HA 0.631 5.098 4.470 -0.005 0.000 0.280 144 S C -1.269 173.591 174.600 0.433 0.000 1.111 144 S CA -0.840 57.486 58.200 0.210 0.000 0.887 144 S CB 2.440 65.705 63.200 0.108 0.000 1.095 144 S HN 0.348 nan 8.310 nan 0.000 0.476 145 F N 2.146 122.187 119.950 0.153 0.000 2.569 145 F HA 0.655 5.179 4.527 -0.005 0.000 0.312 145 F C -1.319 174.544 175.800 0.104 0.000 1.109 145 F CA -1.008 57.085 58.000 0.156 0.000 0.919 145 F CB 1.937 41.010 39.000 0.122 0.000 1.211 145 F HN 0.959 nan 8.300 nan 0.000 0.446 146 D N 1.912 122.069 120.400 -0.405 0.000 2.553 146 D HA 0.270 4.906 4.640 -0.005 0.000 0.249 146 D C -0.040 175.966 176.300 -0.490 0.000 1.062 146 D CA -0.469 53.334 54.000 -0.328 0.000 1.085 146 D CB 0.667 41.380 40.800 -0.145 0.000 1.350 146 D HN 0.310 nan 8.370 nan 0.000 0.575 147 D N -0.887 119.360 120.400 -0.255 0.000 2.378 147 D HA -0.040 4.597 4.640 -0.005 0.000 0.222 147 D C 0.121 176.318 176.300 -0.171 0.000 0.980 147 D CA 0.695 54.577 54.000 -0.197 0.000 0.907 147 D CB 0.019 40.759 40.800 -0.101 0.000 0.899 147 D HN 0.387 nan 8.370 nan 0.000 0.527 148 D N 0.508 120.803 120.400 -0.176 0.000 2.342 148 D HA 0.002 4.638 4.640 -0.005 0.000 0.221 148 D C 0.009 176.244 176.300 -0.110 0.000 1.101 148 D CA -0.096 53.838 54.000 -0.110 0.000 0.837 148 D CB 0.229 40.989 40.800 -0.066 0.000 0.938 148 D HN 0.027 nan 8.370 nan 0.000 0.508 149 N N 1.375 119.953 118.700 -0.204 0.000 2.754 149 N HA -0.158 4.579 4.740 -0.005 0.000 0.248 149 N C -0.513 175.176 175.510 0.299 0.000 1.093 149 N CA 0.746 53.813 53.050 0.028 0.000 0.699 149 N CB -1.128 37.457 38.487 0.165 0.000 1.016 149 N HN 0.400 nan 8.380 nan 0.000 0.552 150 K N 0.076 120.559 120.400 0.139 0.000 2.274 150 K HA 0.301 4.618 4.320 -0.005 0.000 0.262 150 K C -0.399 176.512 176.600 0.518 0.000 0.961 150 K CA -0.624 55.850 56.287 0.311 0.000 0.833 150 K CB 1.406 33.978 32.500 0.120 0.000 1.102 150 K HN 0.154 nan 8.250 nan 0.000 0.436 151 W N 5.836 127.357 121.300 0.369 0.000 2.329 151 W HA 0.332 4.988 4.660 -0.005 0.000 0.312 151 W C -0.923 175.742 176.519 0.242 0.000 1.054 151 W CA -1.116 56.392 57.345 0.272 0.000 1.245 151 W CB 0.562 29.931 29.460 -0.151 0.000 1.255 151 W HN 0.392 nan 8.180 nan 0.000 0.436 152 K N 6.834 127.342 120.400 0.180 0.000 2.207 152 K HA 0.653 4.970 4.320 -0.005 0.000 0.255 152 K C -1.207 175.303 176.600 -0.151 0.000 0.941 152 K CA -0.659 55.580 56.287 -0.081 0.000 0.825 152 K CB 1.172 33.667 32.500 -0.008 0.000 1.119 152 K HN 0.571 nan 8.250 nan 0.000 0.430 153 I N 3.106 123.506 120.570 -0.283 0.000 2.418 153 I HA 0.249 4.416 4.170 -0.005 0.000 0.287 153 I C -1.000 174.949 176.117 -0.281 0.000 1.008 153 I CA -0.960 60.098 61.300 -0.404 0.000 1.104 153 I CB 1.583 39.288 38.000 -0.491 0.000 1.264 153 I HN 0.641 nan 8.210 nan 0.000 0.438 154 H N 5.942 124.750 119.070 -0.437 0.000 2.727 154 H HA 0.518 5.071 4.556 -0.005 0.000 0.330 154 H C -1.740 173.436 175.328 -0.253 0.000 0.986 154 H CA -0.487 55.421 56.048 -0.232 0.000 1.251 154 H CB 0.924 30.615 29.762 -0.119 0.000 1.493 154 H HN 0.350 nan 8.280 nan 0.000 0.515 155 Y N 2.494 122.527 120.300 -0.445 0.000 2.361 155 Y HA 0.447 4.994 4.550 -0.005 0.000 0.332 155 Y C 0.164 175.926 175.900 -0.229 0.000 1.101 155 Y CA -0.624 57.384 58.100 -0.153 0.000 1.137 155 Y CB 1.578 40.147 38.460 0.182 0.000 1.207 155 Y HN 0.564 nan 8.280 nan 0.000 0.463 156 E N 1.382 121.691 120.200 0.182 0.000 2.308 156 E HA 0.826 5.173 4.350 -0.005 0.000 0.275 156 E C -1.494 175.224 176.600 0.197 0.000 0.890 156 E CA -1.075 55.425 56.400 0.167 0.000 0.754 156 E CB 2.447 32.202 29.700 0.092 0.000 1.207 156 E HN 0.676 nan 8.360 nan 0.000 0.426 157 A N 2.767 125.655 122.820 0.113 0.000 2.589 157 A HA 0.791 5.108 4.320 -0.005 0.000 0.296 157 A C -1.520 175.977 177.584 -0.144 0.000 1.062 157 A CA -0.504 51.439 52.037 -0.156 0.000 0.686 157 A CB 1.091 19.633 19.000 -0.764 0.000 1.282 157 A HN 0.522 nan 8.150 nan 0.000 0.404 158 I N 0.768 121.232 120.570 -0.177 0.000 2.656 158 I HA 0.512 4.679 4.170 -0.005 0.000 0.292 158 I C -0.154 175.874 176.117 -0.149 0.000 1.144 158 I CA -0.475 60.752 61.300 -0.121 0.000 1.038 158 I CB 2.435 40.403 38.000 -0.055 0.000 1.244 158 I HN 0.574 nan 8.210 nan 0.000 0.420 159 S N 2.516 118.140 115.700 -0.126 0.000 2.532 159 S HA 0.347 4.814 4.470 -0.005 0.000 0.301 159 S C 0.153 174.718 174.600 -0.059 0.000 1.083 159 S CA -0.549 57.588 58.200 -0.106 0.000 1.025 159 S CB 1.465 64.598 63.200 -0.112 0.000 1.056 159 S HN 0.598 nan 8.310 nan 0.000 0.494 160 D N 2.322 122.694 120.400 -0.047 0.000 2.317 160 D HA 0.168 4.805 4.640 -0.005 0.000 0.211 160 D C -0.025 176.264 176.300 -0.020 0.000 0.966 160 D CA 1.164 55.148 54.000 -0.027 0.000 0.876 160 D CB 0.249 41.037 40.800 -0.020 0.000 0.927 160 D HN 0.458 nan 8.370 nan 0.000 0.519 161 K N 0.238 120.622 120.400 -0.026 0.000 2.482 161 K HA 0.238 4.555 4.320 -0.005 0.000 0.257 161 K C -1.221 175.361 176.600 -0.030 0.000 0.969 161 K CA -0.893 55.383 56.287 -0.019 0.000 0.842 161 K CB 1.943 34.435 32.500 -0.014 0.000 1.359 161 K HN -0.272 nan 8.250 nan 0.000 0.441 162 D N 1.399 121.786 120.400 -0.022 0.000 2.458 162 D HA 0.086 4.723 4.640 -0.005 0.000 0.243 162 D C 0.036 176.297 176.300 -0.064 0.000 1.146 162 D CA 0.932 54.916 54.000 -0.026 0.000 0.877 162 D CB 1.123 41.920 40.800 -0.005 0.000 1.176 162 D HN 0.399 nan 8.370 nan 0.000 0.461 163 T N 0.049 114.576 114.554 -0.045 0.000 2.606 163 T HA 0.608 4.955 4.350 -0.005 0.000 0.289 163 T C -1.482 173.230 174.700 0.020 0.000 1.113 163 T CA -0.467 61.606 62.100 -0.045 0.000 1.106 163 T CB 0.642 69.506 68.868 -0.006 0.000 1.611 163 T HN 0.148 nan 8.240 nan 0.000 0.471 164 V N 0.139 120.113 119.914 0.100 0.000 2.823 164 V HA 0.977 5.094 4.120 -0.005 0.000 0.312 164 V C -1.475 174.744 176.094 0.208 0.000 1.072 164 V CA -0.843 61.536 62.300 0.132 0.000 0.937 164 V CB 1.633 33.528 31.823 0.121 0.000 1.013 164 V HN 0.799 nan 8.190 nan 0.000 0.430 165 F N 3.023 122.915 119.950 -0.097 0.000 2.622 165 F HA 0.735 5.258 4.527 -0.006 0.000 0.318 165 F C -0.731 174.887 175.800 -0.302 0.000 1.135 165 F CA -0.320 57.526 58.000 -0.257 0.000 1.015 165 F CB 2.167 40.928 39.000 -0.399 0.000 1.275 165 F HN 0.811 nan 8.300 nan 0.000 0.457 166 N N 6.150 124.469 118.700 -0.634 0.000 3.029 166 N HA 0.285 5.022 4.740 -0.005 0.000 0.198 166 N C -3.312 171.877 175.510 -0.534 0.000 1.444 166 N CA -1.110 51.690 53.050 -0.417 0.000 0.784 166 N CB 1.555 39.947 38.487 -0.158 0.000 1.539 166 N HN 0.144 nan 8.380 nan 0.000 0.582 167 P HA 0.403 nan 4.420 nan 0.000 0.279 167 P C -0.368 176.636 177.300 -0.493 0.000 1.276 167 P CA -0.131 62.584 63.100 -0.641 0.000 0.801 167 P CB 1.691 32.944 31.700 -0.745 0.000 1.127 168 T N -2.101 112.279 114.554 -0.291 0.000 2.731 168 T HA 0.652 4.999 4.350 -0.005 0.000 0.300 168 T C -1.178 173.580 174.700 0.096 0.000 1.283 168 T CA -0.687 61.330 62.100 -0.138 0.000 1.005 168 T CB 0.845 69.666 68.868 -0.078 0.000 1.420 168 T HN 0.464 nan 8.240 nan 0.000 0.503 169 G N 0.547 109.470 108.800 0.205 0.000 2.487 169 G HA2 0.454 4.411 3.960 -0.005 0.000 0.314 169 G HA3 0.454 4.411 3.960 -0.005 0.000 0.314 169 G C -0.349 174.650 174.900 0.165 0.000 1.267 169 G CA -0.214 45.048 45.100 0.270 0.000 0.937 169 G HN 0.759 nan 8.290 nan 0.000 0.481 170 H N 3.185 122.291 119.070 0.060 0.000 2.640 170 H HA 0.206 4.759 4.556 -0.005 0.000 0.312 170 H C 0.714 176.001 175.328 -0.067 0.000 1.110 170 H CA -0.154 55.870 56.048 -0.040 0.000 1.098 170 H CB 0.486 30.208 29.762 -0.066 0.000 1.485 170 H HN 0.301 nan 8.280 nan 0.000 0.526 171 V N 1.221 121.119 119.914 -0.026 0.000 3.096 171 V HA 0.019 4.136 4.120 -0.005 0.000 0.306 171 V C -0.803 175.102 176.094 -0.315 0.000 1.088 171 V CA 0.163 62.402 62.300 -0.102 0.000 1.129 171 V CB 0.654 32.396 31.823 -0.135 0.000 1.014 171 V HN 0.294 nan 8.190 nan 0.000 0.486 172 Y N 4.734 124.887 120.300 -0.244 0.000 2.361 172 Y HA 0.566 5.113 4.550 -0.005 0.000 0.337 172 Y C -0.279 175.412 175.900 -0.348 0.000 0.965 172 Y CA -0.392 57.589 58.100 -0.199 0.000 1.091 172 Y CB 1.710 40.102 38.460 -0.114 0.000 1.182 172 Y HN 0.559 nan 8.280 nan 0.000 0.450 173 F N 2.209 122.241 119.950 0.137 0.000 2.432 173 F HA 0.474 4.997 4.527 -0.005 0.000 0.329 173 F C 0.229 176.071 175.800 0.070 0.000 1.076 173 F CA -0.673 57.405 58.000 0.131 0.000 1.018 173 F CB 1.348 40.472 39.000 0.208 0.000 1.201 173 F HN 0.421 nan 8.300 nan 0.000 0.489 174 N N 2.465 121.349 118.700 0.308 0.000 2.932 174 N HA 0.128 4.865 4.740 -0.005 0.000 0.242 174 N C -0.173 175.523 175.510 0.311 0.000 1.351 174 N CA -0.091 53.099 53.050 0.234 0.000 0.785 174 N CB 0.474 38.991 38.487 0.050 0.000 1.501 174 N HN 0.610 nan 8.380 nan 0.000 0.584 175 L N 0.799 122.346 121.223 0.539 0.000 2.549 175 L HA -0.040 4.297 4.340 -0.005 0.000 0.230 175 L C 1.509 178.431 176.870 0.087 0.000 1.162 175 L CA 0.516 55.456 54.840 0.167 0.000 0.834 175 L CB -0.230 41.735 42.059 -0.157 0.000 0.947 175 L HN 0.386 nan 8.230 nan 0.000 0.452 176 N N 0.887 119.708 118.700 0.202 0.000 2.331 176 N HA -0.078 4.659 4.740 -0.005 0.000 0.180 176 N C 1.642 177.214 175.510 0.103 0.000 1.019 176 N CA 1.235 54.367 53.050 0.136 0.000 0.881 176 N CB 0.130 38.715 38.487 0.162 0.000 0.972 176 N HN 0.446 nan 8.380 nan 0.000 0.435 177 G N 0.724 109.598 108.800 0.123 0.000 2.148 177 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.254 177 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.254 177 G C -0.368 174.634 174.900 0.171 0.000 0.981 177 G CA 0.400 45.590 45.100 0.149 0.000 0.670 177 G HN 0.449 nan 8.290 nan 0.000 0.528 178 D N -0.651 119.819 120.400 0.117 0.000 2.686 178 D HA 0.638 5.275 4.640 -0.005 0.000 0.249 178 D C 1.083 177.408 176.300 0.043 0.000 1.260 178 D CA 0.268 54.327 54.000 0.100 0.000 0.910 178 D CB 1.099 41.955 40.800 0.093 0.000 1.323 178 D HN 0.361 nan 8.370 nan 0.000 0.561 179 A N 2.493 125.313 122.820 0.001 0.000 2.121 179 A HA -0.108 4.209 4.320 -0.005 0.000 0.218 179 A C 1.771 179.350 177.584 -0.009 0.000 1.154 179 A CA 1.589 53.580 52.037 -0.076 0.000 0.679 179 A CB -0.239 18.682 19.000 -0.133 0.000 0.795 179 A HN 0.512 nan 8.150 nan 0.000 0.458 180 S N -0.686 115.035 115.700 0.035 0.000 2.603 180 S HA 0.105 4.572 4.470 -0.005 0.000 0.220 180 S C 0.190 174.814 174.600 0.040 0.000 0.967 180 S CA -0.098 58.127 58.200 0.041 0.000 0.920 180 S CB -0.164 63.067 63.200 0.052 0.000 0.773 180 S HN 0.571 nan 8.310 nan 0.000 0.529 181 E N 1.908 122.133 120.200 0.041 0.000 2.176 181 E HA 0.372 4.719 4.350 -0.005 0.000 0.267 181 E C -0.686 175.940 176.600 0.042 0.000 0.893 181 E CA -0.496 55.937 56.400 0.055 0.000 0.761 181 E CB 1.876 31.624 29.700 0.079 0.000 1.133 181 E HN 0.333 nan 8.360 nan 0.000 0.409 182 S N 1.464 117.188 115.700 0.039 0.000 2.573 182 S HA -0.007 4.460 4.470 -0.005 0.000 0.277 182 S C 1.056 175.676 174.600 0.033 0.000 1.346 182 S CA -0.466 57.747 58.200 0.020 0.000 1.034 182 S CB 0.886 64.101 63.200 0.026 0.000 0.879 182 S HN 0.454 nan 8.310 nan 0.000 0.528 183 V N 1.690 121.589 119.914 -0.023 0.000 3.577 183 V HA 0.208 4.324 4.120 -0.005 0.000 0.294 183 V C 1.653 177.762 176.094 0.026 0.000 1.317 183 V CA 0.934 63.108 62.300 -0.210 0.000 1.169 183 V CB -1.421 30.072 31.823 -0.549 0.000 1.011 183 V HN 0.980 nan 8.190 nan 0.000 0.426 184 E N 2.697 123.025 120.200 0.214 0.000 2.265 184 E HA -0.255 4.092 4.350 -0.005 0.000 0.196 184 E C 1.575 178.084 176.600 -0.151 0.000 0.996 184 E CA 1.519 58.050 56.400 0.219 0.000 0.832 184 E CB -0.558 29.357 29.700 0.359 0.000 0.756 184 E HN 0.756 nan 8.360 nan 0.000 0.491 185 N N 0.535 119.115 118.700 -0.199 0.000 2.461 185 N HA -0.060 4.677 4.740 -0.005 0.000 0.188 185 N C -0.422 175.139 175.510 0.085 0.000 1.134 185 N CA 0.181 52.993 53.050 -0.397 0.000 0.878 185 N CB -0.248 38.128 38.487 -0.185 0.000 0.972 185 N HN 0.171 nan 8.380 nan 0.000 0.456 186 H N -0.185 118.863 119.070 -0.037 0.000 2.505 186 H HA 0.631 5.183 4.556 -0.005 0.000 0.355 186 H C 0.571 175.910 175.328 0.019 0.000 1.179 186 H CA -0.381 55.671 56.048 0.006 0.000 1.343 186 H CB 1.065 30.800 29.762 -0.045 0.000 1.501 186 H HN 0.219 nan 8.280 nan 0.000 0.569 187 G N 0.952 109.802 108.800 0.084 0.000 2.348 187 G HA2 0.460 4.417 3.960 -0.005 0.000 0.312 187 G HA3 0.460 4.417 3.960 -0.005 0.000 0.312 187 G C -1.233 173.644 174.900 -0.038 0.000 1.126 187 G CA -0.372 44.767 45.100 0.065 0.000 0.865 187 G HN 0.451 nan 8.290 nan 0.000 0.474 188 L N 1.970 123.183 121.223 -0.015 0.000 2.385 188 L HA 0.808 5.145 4.340 -0.005 0.000 0.273 188 L C -0.096 176.782 176.870 0.012 0.000 0.990 188 L CA -1.005 53.762 54.840 -0.121 0.000 0.821 188 L CB 1.923 43.691 42.059 -0.485 0.000 1.279 188 L HN 0.722 nan 8.230 nan 0.000 0.412 189 R N 4.721 125.183 120.500 -0.062 0.000 2.513 189 R HA 0.844 5.181 4.340 -0.005 0.000 0.301 189 R C -2.143 174.108 176.300 -0.081 0.000 0.968 189 R CA -0.814 55.275 56.100 -0.019 0.000 0.872 189 R CB 1.737 32.013 30.300 -0.040 0.000 1.177 189 R HN 0.616 nan 8.270 nan 0.000 0.444 190 L N 2.787 123.997 121.223 -0.021 0.000 2.505 190 L HA 0.613 4.950 4.340 -0.005 0.000 0.266 190 L C -1.020 175.849 176.870 -0.003 0.000 0.954 190 L CA -0.262 54.543 54.840 -0.058 0.000 0.852 190 L CB 2.391 44.383 42.059 -0.111 0.000 1.282 190 L HN 0.908 nan 8.230 nan 0.000 0.403 191 A N 4.393 127.200 122.820 -0.022 0.000 3.077 191 A HA 0.753 5.070 4.320 -0.005 0.000 0.255 191 A C 0.217 177.828 177.584 0.046 0.000 1.728 191 A CA 0.460 52.500 52.037 0.004 0.000 1.383 191 A CB -1.079 17.909 19.000 -0.020 0.000 1.097 191 A HN 1.126 nan 8.150 nan 0.000 0.634 192 A N -0.413 122.459 122.820 0.086 0.000 2.427 192 A HA 0.637 4.954 4.320 -0.005 0.000 0.298 192 A C 0.538 178.209 177.584 0.146 0.000 1.036 192 A CA -0.235 51.890 52.037 0.146 0.000 0.701 192 A CB 1.030 20.186 19.000 0.260 0.000 1.250 192 A HN 0.339 nan 8.150 nan 0.000 0.412 193 S N 0.725 116.493 115.700 0.112 0.000 2.524 193 S HA 0.219 4.685 4.470 -0.005 0.000 0.215 193 S C 0.732 175.382 174.600 0.083 0.000 0.986 193 S CA 0.286 58.533 58.200 0.077 0.000 0.911 193 S CB 0.127 63.357 63.200 0.050 0.000 0.805 193 S HN 0.706 nan 8.310 nan 0.000 0.501 194 R N 0.213 120.786 120.500 0.122 0.000 2.837 194 R HA 0.681 5.017 4.340 -0.005 0.000 0.271 194 R C -1.192 175.212 176.300 0.174 0.000 0.993 194 R CA -0.780 55.398 56.100 0.129 0.000 0.931 194 R CB 1.928 32.287 30.300 0.097 0.000 1.206 194 R HN 0.320 nan 8.270 nan 0.000 0.474 195 F N -1.579 118.278 119.950 -0.156 0.000 2.664 195 F HA 0.717 5.241 4.527 -0.005 0.000 0.317 195 F C -1.486 174.195 175.800 -0.198 0.000 1.108 195 F CA -1.367 56.433 58.000 -0.333 0.000 0.957 195 F CB 1.410 39.923 39.000 -0.810 0.000 1.365 195 F HN 0.121 nan 8.300 nan 0.000 0.475 196 V N 3.088 122.640 119.914 -0.602 0.000 2.328 196 V HA 0.392 4.509 4.120 -0.005 0.000 0.278 196 V C -2.291 173.355 176.094 -0.747 0.000 1.021 196 V CA -1.816 60.164 62.300 -0.534 0.000 0.838 196 V CB 0.791 32.467 31.823 -0.246 0.000 0.999 196 V HN 0.515 nan 8.190 nan 0.000 0.447 197 P HA 0.365 nan 4.420 nan 0.000 0.277 197 P C -0.672 176.503 177.300 -0.209 0.000 1.240 197 P CA -0.286 62.528 63.100 -0.477 0.000 0.798 197 P CB 1.031 32.549 31.700 -0.303 0.000 0.979 198 L N 2.115 123.274 121.223 -0.107 0.000 2.343 198 L HA 0.355 4.692 4.340 -0.005 0.000 0.275 198 L C 2.028 178.867 176.870 -0.053 0.000 1.056 198 L CA -0.629 54.149 54.840 -0.103 0.000 0.804 198 L CB 0.943 42.922 42.059 -0.134 0.000 1.203 198 L HN 0.430 nan 8.230 nan 0.000 0.440 199 K N 0.505 120.873 120.400 -0.053 0.000 2.097 199 K HA -0.106 4.211 4.320 -0.005 0.000 0.205 199 K C -0.212 176.380 176.600 -0.012 0.000 1.050 199 K CA 1.728 57.997 56.287 -0.030 0.000 0.938 199 K CB 0.293 32.774 32.500 -0.032 0.000 0.718 199 K HN 0.914 nan 8.250 nan 0.000 0.442 200 D N -3.228 117.163 120.400 -0.014 0.000 3.213 200 D HA -0.150 4.487 4.640 -0.005 0.000 0.357 200 D C 0.243 176.540 176.300 -0.005 0.000 1.446 200 D CA -0.423 53.577 54.000 -0.000 0.000 0.893 200 D CB -0.031 40.769 40.800 -0.000 0.000 1.466 200 D HN 0.054 nan 8.370 nan 0.000 0.541 201 Q N -0.595 119.208 119.800 0.005 0.000 2.297 201 Q HA -0.156 4.181 4.340 -0.005 0.000 0.208 201 Q C 1.276 177.269 176.000 -0.011 0.000 0.981 201 Q CA 2.249 58.056 55.803 0.006 0.000 0.876 201 Q CB -0.891 27.857 28.738 0.018 0.000 0.921 201 Q HN 0.623 nan 8.270 nan 0.000 0.446 202 T N -2.465 112.077 114.554 -0.020 0.000 3.085 202 T HA 0.013 4.360 4.350 -0.005 0.000 0.263 202 T C 0.276 174.942 174.700 -0.057 0.000 1.127 202 T CA 0.661 62.742 62.100 -0.033 0.000 1.103 202 T CB -0.192 68.659 68.868 -0.029 0.000 0.921 202 T HN 0.608 nan 8.240 nan 0.000 0.510 203 E N 0.336 120.498 120.200 -0.064 0.000 3.496 203 E HA -0.182 4.165 4.350 -0.005 0.000 0.300 203 E C 0.182 176.715 176.600 -0.112 0.000 0.877 203 E CA 0.600 56.940 56.400 -0.101 0.000 1.050 203 E CB -2.284 27.339 29.700 -0.128 0.000 1.532 203 E HN 0.907 nan 8.360 nan 0.000 0.447 204 I N -1.743 118.776 120.570 -0.085 0.000 2.764 204 I HA 0.320 4.487 4.170 -0.005 0.000 0.294 204 I C 1.217 177.282 176.117 -0.087 0.000 1.045 204 I CA -1.207 60.044 61.300 -0.082 0.000 1.340 204 I CB 0.625 38.589 38.000 -0.060 0.000 1.436 204 I HN -0.118 nan 8.210 nan 0.000 0.567 205 V N 2.285 122.146 119.914 -0.088 0.000 2.763 205 V HA 0.157 4.274 4.120 -0.005 0.000 0.306 205 V C 1.438 177.486 176.094 -0.078 0.000 1.059 205 V CA -0.158 62.085 62.300 -0.096 0.000 1.138 205 V CB 0.717 32.485 31.823 -0.092 0.000 0.940 205 V HN 1.007 nan 8.190 nan 0.000 0.489 206 R N 2.770 123.218 120.500 -0.087 0.000 2.092 206 R HA 0.180 4.516 4.340 -0.005 0.000 0.231 206 R C 1.640 177.909 176.300 -0.052 0.000 1.119 206 R CA 1.637 57.698 56.100 -0.064 0.000 0.970 206 R CB -0.243 30.017 30.300 -0.068 0.000 0.864 206 R HN 1.396 nan 8.270 nan 0.000 0.440 207 G N 0.018 108.783 108.800 -0.058 0.000 2.367 207 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.181 207 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.181 207 G C -0.726 174.150 174.900 -0.040 0.000 1.000 207 G CA 0.070 45.145 45.100 -0.042 0.000 0.693 207 G HN 0.534 nan 8.290 nan 0.000 0.480 208 D N 0.057 120.426 120.400 -0.051 0.000 2.450 208 D HA 0.708 5.345 4.640 -0.005 0.000 0.238 208 D C -0.287 175.976 176.300 -0.061 0.000 1.020 208 D CA -0.956 53.019 54.000 -0.042 0.000 1.010 208 D CB 1.713 42.497 40.800 -0.027 0.000 1.342 208 D HN 0.236 nan 8.370 nan 0.000 0.530 209 I N -0.001 120.548 120.570 -0.034 0.000 2.465 209 I HA 0.410 4.577 4.170 -0.005 0.000 0.291 209 I C -0.668 175.460 176.117 0.020 0.000 1.014 209 I CA -1.049 60.236 61.300 -0.025 0.000 1.093 209 I CB 2.205 40.201 38.000 -0.007 0.000 1.267 209 I HN 0.086 nan 8.210 nan 0.000 0.431 210 V N 4.308 124.268 119.914 0.077 0.000 2.735 210 V HA 0.270 4.386 4.120 -0.005 0.000 0.310 210 V C -0.437 175.758 176.094 0.168 0.000 1.061 210 V CA -0.765 61.617 62.300 0.137 0.000 0.913 210 V CB 2.284 34.237 31.823 0.217 0.000 1.005 210 V HN 0.705 nan 8.190 nan 0.000 0.428 211 D N 4.128 124.582 120.400 0.090 0.000 2.348 211 D HA 0.181 4.818 4.640 -0.005 0.000 0.253 211 D C 0.718 177.021 176.300 0.006 0.000 1.161 211 D CA -0.153 53.877 54.000 0.050 0.000 0.876 211 D CB 1.252 42.069 40.800 0.027 0.000 1.160 211 D HN 0.648 nan 8.370 nan 0.000 0.459 212 I N 0.269 120.817 120.570 -0.038 0.000 3.974 212 I HA 0.197 4.364 4.170 -0.005 0.000 0.334 212 I C 0.148 176.207 176.117 -0.097 0.000 1.437 212 I CA -0.632 60.590 61.300 -0.129 0.000 1.113 212 I CB 0.041 37.877 38.000 -0.273 0.000 1.063 212 I HN -0.034 nan 8.210 nan 0.000 0.400 213 K N 3.357 123.725 120.400 -0.052 0.000 2.484 213 K HA 0.059 4.376 4.320 -0.005 0.000 0.280 213 K C 0.135 176.693 176.600 -0.069 0.000 1.013 213 K CA 0.146 56.402 56.287 -0.052 0.000 1.029 213 K CB 0.132 32.615 32.500 -0.029 0.000 0.902 213 K HN 0.325 nan 8.250 nan 0.000 0.481 214 N N -0.070 118.578 118.700 -0.088 0.000 2.850 214 N HA -0.159 4.577 4.740 -0.005 0.000 0.249 214 N C 0.010 175.456 175.510 -0.107 0.000 1.060 214 N CA 1.667 54.662 53.050 -0.092 0.000 0.825 214 N CB -1.612 36.836 38.487 -0.064 0.000 1.132 214 N HN 0.858 nan 8.380 nan 0.000 0.564 215 T N -3.540 110.934 114.554 -0.133 0.000 2.922 215 T HA 0.383 4.730 4.350 -0.005 0.000 0.281 215 T C 0.819 175.402 174.700 -0.194 0.000 1.005 215 T CA -0.580 61.434 62.100 -0.142 0.000 0.982 215 T CB 1.573 70.348 68.868 -0.155 0.000 1.158 215 T HN -0.188 nan 8.240 nan 0.000 0.566 216 D N -0.111 120.181 120.400 -0.180 0.000 2.348 216 D HA 0.043 4.680 4.640 -0.005 0.000 0.216 216 D C 1.476 177.597 176.300 -0.299 0.000 0.970 216 D CA 0.577 54.444 54.000 -0.222 0.000 0.889 216 D CB 0.017 40.739 40.800 -0.129 0.000 0.912 216 D HN 0.414 nan 8.370 nan 0.000 0.524 217 L N 0.288 121.370 121.223 -0.236 0.000 2.628 217 L HA 0.083 4.420 4.340 -0.005 0.000 0.229 217 L C 0.595 177.405 176.870 -0.099 0.000 1.137 217 L CA -0.115 54.665 54.840 -0.099 0.000 0.909 217 L CB 0.327 42.287 42.059 -0.165 0.000 1.137 217 L HN -0.239 nan 8.230 nan 0.000 0.470 218 D N 0.045 120.255 120.400 -0.316 0.000 2.365 218 D HA 0.064 4.700 4.640 -0.005 0.000 0.237 218 D C 0.129 176.176 176.300 -0.423 0.000 1.190 218 D CA -0.092 53.766 54.000 -0.237 0.000 0.867 218 D CB 0.573 41.256 40.800 -0.195 0.000 1.050 218 D HN 0.010 nan 8.370 nan 0.000 0.491 219 F N 2.313 122.211 119.950 -0.086 0.000 2.668 219 F HA 0.277 4.801 4.527 -0.005 0.000 0.301 219 F C 2.059 177.810 175.800 -0.081 0.000 1.106 219 F CA -0.483 57.456 58.000 -0.102 0.000 1.289 219 F CB 0.307 39.218 39.000 -0.149 0.000 1.006 219 F HN 0.206 nan 8.300 nan 0.000 0.535 220 R N 0.283 120.811 120.500 0.047 0.000 2.119 220 R HA -0.149 4.188 4.340 -0.005 0.000 0.246 220 R C 0.532 176.837 176.300 0.007 0.000 1.146 220 R CA 1.196 57.308 56.100 0.021 0.000 0.962 220 R CB -0.217 30.085 30.300 0.004 0.000 0.863 220 R HN 0.359 nan 8.270 nan 0.000 0.442 221 Q N 0.704 120.499 119.800 -0.008 0.000 2.293 221 Q HA 0.119 4.455 4.340 -0.005 0.000 0.261 221 Q C -0.857 175.149 176.000 0.010 0.000 0.960 221 Q CA -0.398 55.400 55.803 -0.010 0.000 0.882 221 Q CB 1.980 30.701 28.738 -0.028 0.000 1.275 221 Q HN 0.113 nan 8.270 nan 0.000 0.445 222 E N 3.634 123.851 120.200 0.028 0.000 2.558 222 E HA -0.081 4.266 4.350 -0.005 0.000 0.255 222 E C -0.971 175.664 176.600 0.058 0.000 0.968 222 E CA 0.655 57.093 56.400 0.063 0.000 0.939 222 E CB 0.430 30.161 29.700 0.052 0.000 0.921 222 E HN 0.441 nan 8.360 nan 0.000 0.477 223 K N 3.264 123.741 120.400 0.128 0.000 2.512 223 K HA 0.298 4.615 4.320 -0.005 0.000 0.263 223 K C -0.724 175.963 176.600 0.146 0.000 0.966 223 K CA -1.113 55.210 56.287 0.060 0.000 0.851 223 K CB 1.214 33.653 32.500 -0.102 0.000 1.395 223 K HN 0.231 nan 8.250 nan 0.000 0.440 224 Q N 1.612 121.439 119.800 0.045 0.000 2.392 224 Q HA 0.078 4.414 4.340 -0.005 0.000 0.262 224 Q C 1.043 177.094 176.000 0.086 0.000 1.003 224 Q CA 0.175 56.018 55.803 0.068 0.000 0.888 224 Q CB 0.907 29.695 28.738 0.083 0.000 1.260 224 Q HN 0.707 nan 8.270 nan 0.000 0.435 225 L N 1.340 122.538 121.223 -0.042 0.000 2.191 225 L HA -0.233 4.104 4.340 -0.005 0.000 0.212 225 L C 2.294 178.908 176.870 -0.427 0.000 1.103 225 L CA 1.328 55.974 54.840 -0.323 0.000 0.769 225 L CB -0.387 41.323 42.059 -0.582 0.000 0.908 225 L HN 0.701 nan 8.230 nan 0.000 0.438 226 S N -0.526 115.136 115.700 -0.064 0.000 2.402 226 S HA -0.233 4.234 4.470 -0.005 0.000 0.233 226 S C 1.714 176.352 174.600 0.065 0.000 1.030 226 S CA 1.451 59.729 58.200 0.130 0.000 1.003 226 S CB -0.600 62.782 63.200 0.305 0.000 0.813 226 S HN 0.497 nan 8.310 nan 0.000 0.477 227 N N 2.313 121.015 118.700 0.004 0.000 2.223 227 N HA -0.006 4.731 4.740 -0.005 0.000 0.185 227 N C 1.936 177.423 175.510 -0.037 0.000 1.016 227 N CA 1.401 54.434 53.050 -0.029 0.000 0.863 227 N CB -0.570 37.853 38.487 -0.107 0.000 0.983 227 N HN 0.662 nan 8.380 nan 0.000 0.429 228 A N 0.755 123.536 122.820 -0.065 0.000 1.874 228 A HA 0.047 4.364 4.320 -0.005 0.000 0.214 228 A C 2.013 179.623 177.584 0.044 0.000 1.189 228 A CA 0.588 52.597 52.037 -0.047 0.000 0.615 228 A CB -0.926 18.028 19.000 -0.077 0.000 0.830 228 A HN 0.216 nan 8.150 nan 0.000 0.443 229 F N 0.419 120.364 119.950 -0.008 0.000 2.216 229 F HA -0.185 4.339 4.527 -0.006 0.000 0.300 229 F C 1.818 177.660 175.800 0.071 0.000 1.085 229 F CA 0.756 58.738 58.000 -0.030 0.000 1.326 229 F CB -0.094 38.861 39.000 -0.075 0.000 1.027 229 F HN 0.238 nan 8.300 nan 0.000 0.497 230 N N -0.181 118.674 118.700 0.257 0.000 2.412 230 N HA -0.034 4.703 4.740 -0.005 0.000 0.184 230 N C 0.555 176.138 175.510 0.123 0.000 1.101 230 N CA 0.168 53.325 53.050 0.179 0.000 0.881 230 N CB -0.017 38.551 38.487 0.136 0.000 0.969 230 N HN -0.069 nan 8.380 nan 0.000 0.459 231 S N 1.479 117.244 115.700 0.108 0.000 2.572 231 S HA 0.043 4.510 4.470 -0.005 0.000 0.279 231 S C 0.955 175.606 174.600 0.084 0.000 1.341 231 S CA -0.467 57.774 58.200 0.069 0.000 1.043 231 S CB 0.345 63.568 63.200 0.038 0.000 0.887 231 S HN 0.430 nan 8.310 nan 0.000 0.516 232 N N 3.706 122.442 118.700 0.060 0.000 2.238 232 N HA 0.128 4.864 4.740 -0.005 0.000 0.222 232 N C -0.267 175.277 175.510 0.058 0.000 1.133 232 N CA -0.120 52.968 53.050 0.064 0.000 0.854 232 N CB -0.379 38.141 38.487 0.055 0.000 1.041 232 N HN 0.511 nan 8.380 nan 0.000 0.510 233 M N 0.704 120.336 119.600 0.052 0.000 2.248 233 M HA 0.005 4.482 4.480 -0.005 0.000 0.345 233 M C 1.687 178.035 176.300 0.079 0.000 1.243 233 M CA 0.081 55.410 55.300 0.048 0.000 1.090 233 M CB 0.954 33.569 32.600 0.024 0.000 1.683 233 M HN 0.203 nan 8.290 nan 0.000 0.450 234 E N 2.350 122.598 120.200 0.080 0.000 2.136 234 E HA -0.294 4.053 4.350 -0.005 0.000 0.202 234 E C 1.336 178.014 176.600 0.130 0.000 1.019 234 E CA 1.906 58.362 56.400 0.093 0.000 0.819 234 E CB 0.131 29.880 29.700 0.082 0.000 0.739 234 E HN 0.704 nan 8.360 nan 0.000 0.458 235 Q N -0.082 119.814 119.800 0.159 0.000 2.167 235 Q HA -0.081 4.256 4.340 -0.005 0.000 0.202 235 Q C 2.389 178.541 176.000 0.254 0.000 0.970 235 Q CA 0.989 56.932 55.803 0.233 0.000 0.855 235 Q CB -0.029 28.898 28.738 0.314 0.000 0.911 235 Q HN 0.271 nan 8.270 nan 0.000 0.438 236 V N 1.037 121.063 119.914 0.187 0.000 2.379 236 V HA -0.214 3.903 4.120 -0.005 0.000 0.245 236 V C 2.318 178.539 176.094 0.211 0.000 1.044 236 V CA 1.423 63.849 62.300 0.209 0.000 1.036 236 V CB -0.389 31.530 31.823 0.160 0.000 0.664 236 V HN 0.346 nan 8.190 nan 0.000 0.453 237 Q N -0.704 119.196 119.800 0.166 0.000 2.124 237 Q HA -0.218 4.119 4.340 -0.005 0.000 0.202 237 Q C 2.289 178.376 176.000 0.145 0.000 0.977 237 Q CA 1.588 57.478 55.803 0.144 0.000 0.850 237 Q CB -0.279 28.524 28.738 0.109 0.000 0.901 237 Q HN 0.531 nan 8.270 nan 0.000 0.429 238 L N 0.456 121.770 121.223 0.153 0.000 2.079 238 L HA -0.147 4.190 4.340 -0.005 0.000 0.210 238 L C 1.950 178.905 176.870 0.142 0.000 1.081 238 L CA 1.612 56.533 54.840 0.135 0.000 0.752 238 L CB -0.119 42.023 42.059 0.137 0.000 0.896 238 L HN 0.187 nan 8.230 nan 0.000 0.433 239 V N -5.503 114.527 119.914 0.193 0.000 3.528 239 V HA 0.344 4.460 4.120 -0.005 0.000 0.294 239 V C 1.002 177.236 176.094 0.234 0.000 1.404 239 V CA 0.059 62.477 62.300 0.196 0.000 1.065 239 V CB -0.410 31.541 31.823 0.214 0.000 0.904 239 V HN 0.437 nan 8.190 nan 0.000 0.435 240 K N 0.755 121.302 120.400 0.244 0.000 3.125 240 K HA -0.030 4.287 4.320 -0.005 0.000 0.268 240 K C 0.476 177.329 176.600 0.421 0.000 1.078 240 K CA 0.930 57.402 56.287 0.308 0.000 0.775 240 K CB -1.583 31.090 32.500 0.287 0.000 1.253 240 K HN 1.421 nan 8.250 nan 0.000 0.486 241 G N -1.154 107.857 108.800 0.352 0.000 2.470 241 G HA2 0.209 4.165 3.960 -0.005 0.000 0.145 241 G HA3 0.209 4.165 3.960 -0.005 0.000 0.145 241 G C -1.393 173.695 174.900 0.313 0.000 1.223 241 G CA -0.554 44.732 45.100 0.309 0.000 1.058 241 G HN 0.113 nan 8.290 nan 0.000 0.469 242 I N 0.887 121.629 120.570 0.287 0.000 2.530 242 I HA 0.644 4.811 4.170 -0.005 0.000 0.297 242 I C -1.025 175.367 176.117 0.458 0.000 1.011 242 I CA -0.425 61.119 61.300 0.406 0.000 1.107 242 I CB 2.252 40.423 38.000 0.285 0.000 1.285 242 I HN 0.425 nan 8.210 nan 0.000 0.436 243 D N 3.637 124.391 120.400 0.590 0.000 3.602 243 D HA 0.240 4.877 4.640 -0.005 0.000 0.275 243 D C -1.068 175.175 176.300 -0.095 0.000 1.348 243 D CA -0.328 53.844 54.000 0.287 0.000 0.768 243 D CB 0.154 41.068 40.800 0.191 0.000 1.373 243 D HN 0.531 nan 8.370 nan 0.000 0.683 244 H N -0.999 118.230 119.070 0.265 0.000 2.980 244 H HA 0.607 5.160 4.556 -0.005 0.000 0.367 244 H C -2.490 172.947 175.328 0.182 0.000 1.206 244 H CA -1.622 54.504 56.048 0.129 0.000 1.126 244 H CB 1.887 31.681 29.762 0.053 0.000 1.838 244 H HN -0.093 nan 8.280 nan 0.000 0.552 245 P HA 0.218 nan 4.420 nan 0.000 0.290 245 P C -1.079 176.225 177.300 0.007 0.000 1.276 245 P CA -0.281 62.904 63.100 0.142 0.000 0.808 245 P CB 0.565 32.285 31.700 0.033 0.000 0.966 246 F N 1.981 122.035 119.950 0.173 0.000 2.458 246 F HA 0.385 4.909 4.527 -0.005 0.000 0.336 246 F C 0.388 176.259 175.800 0.118 0.000 1.114 246 F CA -0.676 57.431 58.000 0.180 0.000 0.987 246 F CB 1.179 40.270 39.000 0.152 0.000 1.130 246 F HN -0.017 nan 8.300 nan 0.000 0.458 247 L N 5.173 126.523 121.223 0.211 0.000 2.260 247 L HA 0.351 4.688 4.340 -0.005 0.000 0.289 247 L C -0.255 176.698 176.870 0.138 0.000 1.057 247 L CA -0.562 54.361 54.840 0.138 0.000 0.811 247 L CB 0.569 42.681 42.059 0.088 0.000 1.184 247 L HN 0.469 nan 8.230 nan 0.000 0.429 248 L N 3.260 124.549 121.223 0.110 0.000 2.485 248 L HA 0.005 4.341 4.340 -0.005 0.000 0.275 248 L C 1.028 177.935 176.870 0.061 0.000 1.207 248 L CA -0.192 54.696 54.840 0.080 0.000 0.855 248 L CB 0.481 42.571 42.059 0.052 0.000 1.114 248 L HN 0.603 nan 8.230 nan 0.000 0.485 249 D N 0.705 121.136 120.400 0.053 0.000 2.123 249 D HA -0.048 4.589 4.640 -0.005 0.000 0.200 249 D C 0.379 176.696 176.300 0.029 0.000 0.976 249 D CA 1.422 55.446 54.000 0.041 0.000 0.831 249 D CB 0.256 41.077 40.800 0.036 0.000 0.974 249 D HN 0.526 nan 8.370 nan 0.000 0.469 250 Q N 0.318 120.132 119.800 0.023 0.000 2.310 250 Q HA 0.404 4.741 4.340 -0.005 0.000 0.270 250 Q C -0.657 175.354 176.000 0.018 0.000 1.025 250 Q CA -0.388 55.426 55.803 0.018 0.000 0.772 250 Q CB 2.737 31.483 28.738 0.014 0.000 1.253 250 Q HN 0.041 nan 8.270 nan 0.000 0.450 251 L N 1.445 122.680 121.223 0.019 0.000 2.418 251 L HA 0.780 5.117 4.340 -0.005 0.000 0.265 251 L C 0.563 177.445 176.870 0.020 0.000 1.143 251 L CA -0.166 54.686 54.840 0.019 0.000 0.809 251 L CB 0.968 43.038 42.059 0.018 0.000 1.124 251 L HN 0.884 nan 8.230 nan 0.000 0.456 252 G N 1.429 110.243 108.800 0.023 0.000 2.521 252 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.589 252 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.589 252 G C -0.426 174.503 174.900 0.049 0.000 1.501 252 G CA -0.812 44.304 45.100 0.027 0.000 0.887 252 G HN 0.455 nan 8.290 nan 0.000 0.654 253 L N 1.203 122.451 121.223 0.042 0.000 2.353 253 L HA 0.082 4.418 4.340 -0.005 0.000 0.220 253 L C 2.513 179.439 176.870 0.093 0.000 1.133 253 L CA 2.682 57.559 54.840 0.062 0.000 0.798 253 L CB -0.259 41.809 42.059 0.015 0.000 0.922 253 L HN 0.777 nan 8.230 nan 0.000 0.445 254 D N -1.284 119.157 120.400 0.068 0.000 2.277 254 D HA -0.142 4.494 4.640 -0.005 0.000 0.208 254 D C 0.939 177.340 176.300 0.168 0.000 0.962 254 D CA 0.260 54.295 54.000 0.059 0.000 0.865 254 D CB 0.021 40.833 40.800 0.021 0.000 0.939 254 D HN 0.254 nan 8.370 nan 0.000 0.510 255 K N 1.209 121.724 120.400 0.191 0.000 2.143 255 K HA 0.083 4.400 4.320 -0.005 0.000 0.272 255 K C -0.402 176.282 176.600 0.140 0.000 1.001 255 K CA -0.446 55.938 56.287 0.161 0.000 0.915 255 K CB 1.424 33.958 32.500 0.057 0.000 1.047 255 K HN -0.088 nan 8.250 nan 0.000 0.458 256 E N 3.821 124.024 120.200 0.005 0.000 2.029 256 E HA -0.039 4.308 4.350 -0.005 0.000 0.276 256 E C 0.428 176.813 176.600 -0.358 0.000 1.163 256 E CA -0.134 55.985 56.400 -0.468 0.000 0.909 256 E CB 0.635 30.146 29.700 -0.315 0.000 1.046 256 E HN 0.475 nan 8.360 nan 0.000 0.406 257 Q N 2.058 121.607 119.800 -0.418 0.000 2.187 257 Q HA 0.081 4.418 4.340 -0.005 0.000 0.199 257 Q C 0.156 176.004 176.000 -0.254 0.000 0.957 257 Q CA 0.717 56.372 55.803 -0.247 0.000 0.857 257 Q CB 0.541 29.172 28.738 -0.177 0.000 0.929 257 Q HN 0.474 nan 8.270 nan 0.000 0.453 258 A N 0.554 123.145 122.820 -0.381 0.000 2.549 258 A HA 0.696 5.013 4.320 -0.005 0.000 0.297 258 A C -1.157 176.151 177.584 -0.460 0.000 1.061 258 A CA -0.672 51.132 52.037 -0.388 0.000 0.690 258 A CB 1.930 20.659 19.000 -0.451 0.000 1.287 258 A HN 0.085 nan 8.150 nan 0.000 0.402 259 R N 1.659 121.939 120.500 -0.366 0.000 2.514 259 R HA 0.569 4.906 4.340 -0.005 0.000 0.296 259 R C -2.281 173.849 176.300 -0.283 0.000 1.012 259 R CA -0.644 55.261 56.100 -0.325 0.000 0.897 259 R CB 1.380 31.541 30.300 -0.231 0.000 1.184 259 R HN 0.675 nan 8.270 nan 0.000 0.440 260 L N 3.698 124.739 121.223 -0.304 0.000 2.280 260 L HA 0.504 4.841 4.340 -0.005 0.000 0.287 260 L C -1.170 175.577 176.870 -0.206 0.000 1.023 260 L CA 0.216 54.947 54.840 -0.181 0.000 0.819 260 L CB 1.968 43.969 42.059 -0.097 0.000 1.212 260 L HN 0.613 nan 8.230 nan 0.000 0.420 261 T N 5.569 119.961 114.554 -0.269 0.000 2.863 261 T HA 0.684 5.031 4.350 -0.005 0.000 0.285 261 T C -1.378 172.908 174.700 -0.691 0.000 1.009 261 T CA -0.389 61.443 62.100 -0.447 0.000 0.989 261 T CB 1.680 70.246 68.868 -0.502 0.000 1.004 261 T HN 0.454 nan 8.240 nan 0.000 0.455 262 L N 3.541 124.435 121.223 -0.549 0.000 2.491 262 L HA 0.439 4.776 4.340 -0.005 0.000 0.267 262 L C -0.173 176.641 176.870 -0.093 0.000 0.971 262 L CA 0.119 54.737 54.840 -0.371 0.000 0.857 262 L CB 0.466 42.219 42.059 -0.510 0.000 1.226 262 L HN 0.696 nan 8.230 nan 0.000 0.408 263 D N 1.927 122.477 120.400 0.250 0.000 3.845 263 D HA -0.289 4.347 4.640 -0.005 0.000 0.144 263 D C 0.058 176.399 176.300 0.069 0.000 0.889 263 D CA 1.820 55.941 54.000 0.201 0.000 1.096 263 D CB -0.121 40.765 40.800 0.142 0.000 0.515 263 D HN 0.712 nan 8.370 nan 0.000 0.525 264 D N 0.853 121.285 120.400 0.054 0.000 2.340 264 D HA 0.050 4.687 4.640 -0.005 0.000 0.220 264 D C 0.091 176.377 176.300 -0.023 0.000 1.039 264 D CA 0.693 54.709 54.000 0.026 0.000 0.866 264 D CB 0.236 41.069 40.800 0.056 0.000 0.913 264 D HN 0.120 nan 8.370 nan 0.000 0.523 265 T N 0.209 114.725 114.554 -0.064 0.000 2.794 265 T HA 0.439 4.786 4.350 -0.005 0.000 0.280 265 T C -0.018 174.602 174.700 -0.134 0.000 0.987 265 T CA -0.420 61.625 62.100 -0.091 0.000 0.993 265 T CB 2.218 71.019 68.868 -0.113 0.000 0.939 265 T HN -0.261 nan 8.240 nan 0.000 0.449 266 S N 2.270 117.913 115.700 -0.094 0.000 2.570 266 S HA 0.672 5.138 4.470 -0.005 0.000 0.286 266 S C -0.990 173.561 174.600 -0.081 0.000 1.099 266 S CA -0.811 57.322 58.200 -0.112 0.000 0.913 266 S CB 1.073 64.231 63.200 -0.071 0.000 1.085 266 S HN 0.493 nan 8.310 nan 0.000 0.480 267 I N 2.377 122.858 120.570 -0.148 0.000 2.418 267 I HA 0.403 4.570 4.170 -0.005 0.000 0.287 267 I C -0.217 175.799 176.117 -0.167 0.000 1.008 267 I CA -0.424 60.794 61.300 -0.136 0.000 1.104 267 I CB 1.415 39.200 38.000 -0.359 0.000 1.264 267 I HN 0.460 nan 8.210 nan 0.000 0.438 268 S N 5.169 120.863 115.700 -0.011 0.000 2.489 268 S HA 0.663 5.129 4.470 -0.005 0.000 0.291 268 S C -0.083 174.360 174.600 -0.260 0.000 1.151 268 S CA -0.622 57.484 58.200 -0.158 0.000 1.082 268 S CB 2.322 65.515 63.200 -0.011 0.000 1.019 268 S HN 0.321 nan 8.310 nan 0.000 0.492 269 V N 3.893 123.451 119.914 -0.593 0.000 2.384 269 V HA 0.543 4.660 4.120 -0.005 0.000 0.287 269 V C -1.097 174.501 176.094 -0.826 0.000 1.020 269 V CA -0.529 61.418 62.300 -0.588 0.000 0.850 269 V CB 0.401 31.891 31.823 -0.555 0.000 0.987 269 V HN 0.763 nan 8.190 nan 0.000 0.436 270 F N 2.321 122.118 119.950 -0.255 0.000 2.520 270 F HA 0.805 5.329 4.527 -0.006 0.000 0.322 270 F C 0.297 175.974 175.800 -0.206 0.000 1.103 270 F CA -0.465 57.426 58.000 -0.181 0.000 0.926 270 F CB 2.430 41.356 39.000 -0.123 0.000 1.154 270 F HN 0.475 nan 8.300 nan 0.000 0.453 271 T N 0.112 114.685 114.554 0.032 0.000 2.830 271 T HA 0.234 4.581 4.350 -0.005 0.000 0.322 271 T C -0.757 173.953 174.700 0.016 0.000 1.501 271 T CA -0.653 61.441 62.100 -0.009 0.000 1.036 271 T CB 1.281 70.118 68.868 -0.052 0.000 1.379 271 T HN 0.705 nan 8.240 nan 0.000 0.493 272 D N 1.240 121.647 120.400 0.012 0.000 2.363 272 D HA 0.140 4.776 4.640 -0.005 0.000 0.214 272 D C 0.363 176.664 176.300 0.003 0.000 1.093 272 D CA 0.001 54.006 54.000 0.009 0.000 0.837 272 D CB 0.332 41.135 40.800 0.005 0.000 0.948 272 D HN 0.281 nan 8.370 nan 0.000 0.507 273 Q N 0.732 120.535 119.800 0.005 0.000 2.256 273 Q HA 0.270 4.607 4.340 -0.005 0.000 0.232 273 Q C -1.710 174.303 176.000 0.021 0.000 0.965 273 Q CA -1.663 54.146 55.803 0.011 0.000 0.908 273 Q CB 1.135 29.880 28.738 0.011 0.000 1.209 273 Q HN 0.061 nan 8.270 nan 0.000 0.489 274 P HA 0.027 nan 4.420 nan 0.000 0.257 274 P C -0.172 177.160 177.300 0.054 0.000 1.241 274 P CA 0.485 63.607 63.100 0.037 0.000 0.816 274 P CB 0.647 32.368 31.700 0.034 0.000 1.150 275 S N -0.650 115.087 115.700 0.062 0.000 2.607 275 S HA 0.646 5.113 4.470 -0.005 0.000 0.273 275 S C -1.285 173.381 174.600 0.110 0.000 1.148 275 S CA -0.852 57.406 58.200 0.097 0.000 0.833 275 S CB 1.217 64.475 63.200 0.098 0.000 1.130 275 S HN -0.125 nan 8.310 nan 0.000 0.470 276 I N 2.112 122.785 120.570 0.172 0.000 2.439 276 I HA 0.371 4.538 4.170 -0.005 0.000 0.285 276 I C -0.966 175.307 176.117 0.259 0.000 1.021 276 I CA -1.060 60.356 61.300 0.193 0.000 1.091 276 I CB 2.041 40.160 38.000 0.199 0.000 1.242 276 I HN 0.448 nan 8.210 nan 0.000 0.439 277 V N 7.607 127.631 119.914 0.183 0.000 2.389 277 V HA 0.300 4.417 4.120 -0.005 0.000 0.264 277 V C 0.222 176.401 176.094 0.143 0.000 1.049 277 V CA -0.062 62.348 62.300 0.183 0.000 0.932 277 V CB 0.938 32.821 31.823 0.100 0.000 1.011 277 V HN 0.466 nan 8.190 nan 0.000 0.475 278 I N 6.466 127.180 120.570 0.240 0.000 2.330 278 I HA 0.412 4.579 4.170 -0.005 0.000 0.289 278 I C -0.689 175.551 176.117 0.205 0.000 1.001 278 I CA -0.219 61.127 61.300 0.077 0.000 1.193 278 I CB 1.096 39.034 38.000 -0.103 0.000 1.345 278 I HN 0.505 nan 8.210 nan 0.000 0.461 279 F N 5.616 125.514 119.950 -0.087 0.000 2.507 279 F HA 0.378 4.903 4.527 -0.005 0.000 0.328 279 F C 0.638 176.424 175.800 -0.024 0.000 1.136 279 F CA -1.067 56.921 58.000 -0.020 0.000 0.930 279 F CB 1.729 40.725 39.000 -0.006 0.000 1.166 279 F HN 0.425 nan 8.300 nan 0.000 0.436 280 T N 3.134 117.405 114.554 -0.472 0.000 3.284 280 T HA 0.496 4.842 4.350 -0.005 0.000 0.249 280 T C 0.704 174.983 174.700 -0.702 0.000 0.944 280 T CA 0.015 61.856 62.100 -0.432 0.000 0.919 280 T CB -0.557 68.254 68.868 -0.094 0.000 1.089 280 T HN 1.631 nan 8.240 nan 0.000 0.576 281 A N 1.749 123.722 122.820 -1.413 0.000 2.560 281 A HA -0.175 4.141 4.320 -0.005 0.000 0.299 281 A C 0.741 177.739 177.584 -0.977 0.000 1.484 281 A CA 0.313 51.682 52.037 -1.114 0.000 0.749 281 A CB -2.341 16.517 19.000 -0.238 0.000 1.072 281 A HN 0.695 nan 8.150 nan 0.000 0.426 282 N N 0.141 118.233 118.700 -1.014 0.000 2.906 282 N HA 0.223 4.960 4.740 -0.005 0.000 0.282 282 N C 0.315 175.754 175.510 -0.118 0.000 1.293 282 N CA 0.252 53.011 53.050 -0.485 0.000 1.059 282 N CB -0.515 37.933 38.487 -0.064 0.000 1.388 282 N HN 0.687 nan 8.380 nan 0.000 0.533 283 F N 0.246 120.311 119.950 0.191 0.000 2.811 283 F HA 0.107 4.631 4.527 -0.006 0.000 0.301 283 F C 2.056 177.951 175.800 0.159 0.000 1.151 283 F CA -0.005 58.115 58.000 0.200 0.000 1.412 283 F CB -0.105 38.974 39.000 0.131 0.000 1.113 283 F HN 0.241 nan 8.300 nan 0.000 0.579 284 G N 1.782 110.805 108.800 0.371 0.000 2.574 284 G HA2 -0.434 3.523 3.960 -0.005 0.000 0.286 284 G HA3 -0.434 3.523 3.960 -0.005 0.000 0.286 284 G C 0.570 175.484 174.900 0.024 0.000 1.212 284 G CA 0.489 45.546 45.100 -0.071 0.000 0.979 284 G HN 0.413 nan 8.290 nan 0.000 0.557 285 D N 0.649 121.046 120.400 -0.005 0.000 2.328 285 D HA 0.215 4.852 4.640 -0.005 0.000 0.226 285 D C 2.221 178.538 176.300 0.029 0.000 1.066 285 D CA 0.718 54.721 54.000 0.005 0.000 0.861 285 D CB 0.150 40.937 40.800 -0.023 0.000 0.912 285 D HN 0.530 nan 8.370 nan 0.000 0.521 286 L N 1.905 123.168 121.223 0.066 0.000 2.051 286 L HA -0.017 4.320 4.340 -0.005 0.000 0.214 286 L C 1.658 178.524 176.870 -0.007 0.000 1.076 286 L CA 2.039 56.901 54.840 0.036 0.000 0.758 286 L CB -1.158 40.939 42.059 0.062 0.000 0.890 286 L HN 0.359 nan 8.230 nan 0.000 0.433 287 G N 0.475 109.283 108.800 0.013 0.000 2.393 287 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.299 287 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.299 287 G C 0.438 175.315 174.900 -0.038 0.000 0.990 287 G CA 0.578 45.680 45.100 0.002 0.000 1.118 287 G HN 0.552 nan 8.290 nan 0.000 0.513 288 T N 0.602 115.113 114.554 -0.073 0.000 2.928 288 T HA 0.276 4.623 4.350 -0.005 0.000 0.305 288 T C 1.170 175.797 174.700 -0.121 0.000 1.035 288 T CA 0.062 62.073 62.100 -0.148 0.000 1.145 288 T CB 0.746 69.494 68.868 -0.201 0.000 0.963 288 T HN 0.326 nan 8.240 nan 0.000 0.545 289 L N 4.005 125.106 121.223 -0.204 0.000 2.281 289 L HA 0.307 4.644 4.340 -0.005 0.000 0.285 289 L C -0.724 176.012 176.870 -0.223 0.000 1.074 289 L CA -0.404 54.351 54.840 -0.142 0.000 0.817 289 L CB 0.283 42.251 42.059 -0.150 0.000 1.168 289 L HN 0.698 nan 8.230 nan 0.000 0.434 290 Y N 3.133 123.411 120.300 -0.038 0.000 2.388 290 Y HA 0.277 4.823 4.550 -0.006 0.000 0.328 290 Y C 0.194 175.992 175.900 -0.171 0.000 0.963 290 Y CA -0.669 57.331 58.100 -0.168 0.000 1.240 290 Y CB 0.463 38.740 38.460 -0.305 0.000 1.118 290 Y HN 0.530 nan 8.280 nan 0.000 0.484 291 H N 2.587 121.737 119.070 0.134 0.000 2.791 291 H HA -0.190 4.363 4.556 -0.005 0.000 0.302 291 H C 0.271 175.640 175.328 0.068 0.000 1.198 291 H CA 0.848 56.949 56.048 0.088 0.000 1.145 291 H CB -1.415 28.401 29.762 0.091 0.000 1.385 291 H HN 0.879 nan 8.280 nan 0.000 0.409 292 E N -2.250 118.013 120.200 0.106 0.000 3.496 292 E HA -0.186 4.160 4.350 -0.005 0.000 0.300 292 E C 0.016 176.655 176.600 0.065 0.000 0.877 292 E CA 0.958 57.393 56.400 0.060 0.000 1.050 292 E CB -0.639 29.096 29.700 0.058 0.000 1.532 292 E HN 0.569 nan 8.360 nan 0.000 0.447 293 K N 0.986 121.442 120.400 0.094 0.000 2.244 293 K HA 0.364 4.681 4.320 -0.005 0.000 0.260 293 K C 0.290 176.940 176.600 0.084 0.000 0.951 293 K CA -0.591 55.749 56.287 0.090 0.000 0.826 293 K CB 1.502 34.070 32.500 0.113 0.000 1.108 293 K HN -0.066 nan 8.250 nan 0.000 0.433 294 K N 2.535 122.969 120.400 0.056 0.000 2.378 294 K HA -0.003 4.313 4.320 -0.005 0.000 0.288 294 K C 0.359 177.002 176.600 0.071 0.000 1.057 294 K CA 0.042 56.357 56.287 0.047 0.000 0.971 294 K CB 0.612 33.126 32.500 0.023 0.000 0.975 294 K HN 0.446 nan 8.250 nan 0.000 0.475 295 Q N 2.999 122.866 119.800 0.111 0.000 2.300 295 Q HA 0.065 4.402 4.340 -0.005 0.000 0.280 295 Q C -0.228 175.812 176.000 0.067 0.000 1.033 295 Q CA -0.539 55.325 55.803 0.103 0.000 0.903 295 Q CB 0.693 29.539 28.738 0.179 0.000 1.195 295 Q HN 0.431 nan 8.270 nan 0.000 0.386 296 V N 1.332 121.270 119.914 0.040 0.000 2.997 296 V HA 0.240 4.356 4.120 -0.005 0.000 0.311 296 V C -0.006 176.110 176.094 0.037 0.000 1.066 296 V CA -0.893 61.428 62.300 0.036 0.000 1.039 296 V CB 0.993 32.825 31.823 0.015 0.000 1.081 296 V HN 0.892 nan 8.190 nan 0.000 0.467 297 H N 1.774 120.766 119.070 -0.129 0.000 3.004 297 H HA 0.184 4.737 4.556 -0.005 0.000 0.316 297 H C 0.632 175.718 175.328 -0.404 0.000 1.014 297 H CA 1.382 57.252 56.048 -0.297 0.000 1.454 297 H CB -0.704 28.797 29.762 -0.436 0.000 1.472 297 H HN 0.989 nan 8.280 nan 0.000 0.571 298 H N 0.591 119.317 119.070 -0.573 0.000 3.049 298 H HA -0.142 4.411 4.556 -0.005 0.000 0.250 298 H C 1.190 176.334 175.328 -0.306 0.000 1.219 298 H CA 0.228 55.910 56.048 -0.610 0.000 1.117 298 H CB -1.345 27.781 29.762 -1.060 0.000 1.251 298 H HN 0.801 nan 8.280 nan 0.000 0.338 299 G N 0.650 109.386 108.800 -0.106 0.000 3.379 299 G HA2 0.484 4.441 3.960 -0.005 0.000 0.253 299 G HA3 0.484 4.441 3.960 -0.005 0.000 0.253 299 G C 0.611 175.435 174.900 -0.126 0.000 1.262 299 G CA 0.533 45.580 45.100 -0.088 0.000 0.959 299 G HN 0.654 nan 8.290 nan 0.000 0.524 300 G N -0.743 107.993 108.800 -0.106 0.000 2.387 300 G HA2 0.462 4.419 3.960 -0.005 0.000 0.294 300 G HA3 0.462 4.419 3.960 -0.005 0.000 0.294 300 G C -1.959 172.950 174.900 0.015 0.000 1.509 300 G CA -0.706 44.376 45.100 -0.030 0.000 0.806 300 G HN 0.508 nan 8.290 nan 0.000 0.546 301 I N 0.970 121.585 120.570 0.074 0.000 2.649 301 I HA 0.573 4.740 4.170 -0.005 0.000 0.289 301 I C 0.165 176.135 176.117 -0.244 0.000 1.222 301 I CA -0.557 60.661 61.300 -0.137 0.000 1.046 301 I CB 2.223 40.050 38.000 -0.288 0.000 1.272 301 I HN 0.904 nan 8.210 nan 0.000 0.425 302 T N 2.937 117.227 114.554 -0.440 0.000 2.927 302 T HA 0.597 4.944 4.350 -0.005 0.000 0.281 302 T C -0.582 173.710 174.700 -0.679 0.000 0.998 302 T CA -0.289 61.516 62.100 -0.492 0.000 1.019 302 T CB 1.305 69.821 68.868 -0.587 0.000 1.061 302 T HN 0.368 nan 8.240 nan 0.000 0.518 303 F N 0.455 120.448 119.950 0.072 0.000 2.794 303 F HA 0.529 5.052 4.527 -0.006 0.000 0.353 303 F C 0.399 176.280 175.800 0.135 0.000 1.371 303 F CA -1.093 56.982 58.000 0.125 0.000 1.173 303 F CB 0.759 39.922 39.000 0.272 0.000 1.693 303 F HN 0.887 nan 8.300 nan 0.000 0.606 304 A N 1.393 124.289 122.820 0.126 0.000 2.415 304 A HA 0.480 4.797 4.320 -0.005 0.000 0.309 304 A C -0.133 177.509 177.584 0.098 0.000 1.356 304 A CA -0.304 51.776 52.037 0.071 0.000 0.998 304 A CB -0.531 18.432 19.000 -0.062 0.000 1.145 304 A HN 0.655 nan 8.150 nan 0.000 0.545 305 C N 3.174 122.539 119.300 0.109 0.000 2.415 305 C HA 0.639 5.096 4.460 -0.005 0.000 0.369 305 C C 0.542 175.544 174.990 0.019 0.000 1.279 305 C CA -0.211 58.846 59.018 0.064 0.000 1.886 305 C CB -1.008 26.752 27.740 0.032 0.000 2.468 305 C HN 1.003 nan 8.230 nan 0.000 0.553 306 Q N 1.366 121.177 119.800 0.018 0.000 2.894 306 Q HA 0.521 4.858 4.340 -0.005 0.000 0.328 306 Q C -1.771 174.238 176.000 0.016 0.000 0.807 306 Q CA -0.905 54.893 55.803 -0.009 0.000 0.831 306 Q CB 0.633 29.348 28.738 -0.037 0.000 1.389 306 Q HN 0.255 nan 8.270 nan 0.000 0.489 307 V N 1.885 121.808 119.914 0.014 0.000 2.614 307 V HA 0.243 4.360 4.120 -0.005 0.000 0.291 307 V C 0.391 176.496 176.094 0.018 0.000 1.049 307 V CA 0.171 62.486 62.300 0.025 0.000 1.038 307 V CB 1.335 33.178 31.823 0.033 0.000 0.980 307 V HN 0.728 nan 8.190 nan 0.000 0.481 308 S N 6.888 122.602 115.700 0.023 0.000 2.563 308 S HA 0.162 4.629 4.470 -0.005 0.000 0.284 308 S C -2.122 172.478 174.600 -0.001 0.000 1.331 308 S CA -0.774 57.436 58.200 0.016 0.000 1.047 308 S CB 0.582 63.789 63.200 0.013 0.000 0.859 308 S HN 0.613 nan 8.310 nan 0.000 0.514 309 P HA 0.315 nan 4.420 nan 0.000 0.272 309 P C 0.839 178.118 177.300 -0.034 0.000 1.230 309 P CA 0.608 63.694 63.100 -0.024 0.000 0.788 309 P CB 0.299 31.976 31.700 -0.039 0.000 0.949 310 G N 0.824 109.604 108.800 -0.033 0.000 2.176 310 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.232 310 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.232 310 G C 1.159 176.046 174.900 -0.022 0.000 0.986 310 G CA 0.513 45.592 45.100 -0.036 0.000 0.643 310 G HN 0.609 nan 8.290 nan 0.000 0.522 311 S N 0.174 115.868 115.700 -0.011 0.000 2.465 311 S HA -0.053 4.414 4.470 -0.005 0.000 0.241 311 S C 1.726 176.326 174.600 0.000 0.000 1.000 311 S CA 1.893 60.092 58.200 -0.002 0.000 0.964 311 S CB -0.119 63.086 63.200 0.009 0.000 0.763 311 S HN 0.509 nan 8.310 nan 0.000 0.512 312 E N 1.322 121.521 120.200 -0.002 0.000 2.153 312 E HA -0.088 4.258 4.350 -0.005 0.000 0.194 312 E C 2.137 178.735 176.600 -0.004 0.000 0.988 312 E CA 1.446 57.846 56.400 0.000 0.000 0.811 312 E CB -0.241 29.458 29.700 -0.002 0.000 0.746 312 E HN 0.606 nan 8.360 nan 0.000 0.466 313 Q N -0.827 118.966 119.800 -0.012 0.000 2.396 313 Q HA 0.298 4.635 4.340 -0.005 0.000 0.220 313 Q C 0.145 176.137 176.000 -0.014 0.000 0.900 313 Q CA 0.457 56.251 55.803 -0.015 0.000 0.925 313 Q CB 0.872 29.596 28.738 -0.023 0.000 1.065 313 Q HN 0.190 nan 8.270 nan 0.000 0.535 314 I N 1.922 122.483 120.570 -0.015 0.000 2.697 314 I HA 0.200 4.367 4.170 -0.005 0.000 0.279 314 I C -1.885 174.228 176.117 -0.005 0.000 1.171 314 I CA -1.788 59.504 61.300 -0.013 0.000 1.135 314 I CB 1.511 39.498 38.000 -0.023 0.000 1.445 314 I HN -0.061 nan 8.210 nan 0.000 0.541 315 P HA -0.252 nan 4.420 nan 0.000 0.217 315 P C 1.363 178.668 177.300 0.008 0.000 1.148 315 P CA 1.349 64.453 63.100 0.006 0.000 0.834 315 P CB 0.271 31.975 31.700 0.007 0.000 0.783 316 E N -0.323 119.880 120.200 0.005 0.000 2.267 316 E HA -0.153 4.193 4.350 -0.005 0.000 0.197 316 E C 1.818 178.424 176.600 0.010 0.000 0.998 316 E CA 0.532 56.937 56.400 0.008 0.000 0.830 316 E CB -0.505 29.198 29.700 0.006 0.000 0.751 316 E HN 0.227 nan 8.360 nan 0.000 0.491 317 L N -0.503 120.724 121.223 0.007 0.000 2.201 317 L HA 0.028 4.365 4.340 -0.005 0.000 0.212 317 L C 1.303 178.184 176.870 0.018 0.000 1.105 317 L CA 0.757 55.602 54.840 0.010 0.000 0.775 317 L CB -0.227 41.834 42.059 0.002 0.000 0.913 317 L HN 0.267 nan 8.230 nan 0.000 0.440 318 G N -1.076 107.736 108.800 0.019 0.000 2.369 318 G HA2 0.027 3.984 3.960 -0.005 0.000 0.295 318 G HA3 0.027 3.984 3.960 -0.005 0.000 0.295 318 G C -2.209 172.709 174.900 0.030 0.000 1.298 318 G CA -0.690 44.426 45.100 0.027 0.000 0.940 318 G HN -0.091 nan 8.290 nan 0.000 0.536 319 D N -0.280 120.143 120.400 0.039 0.000 2.696 319 D HA 0.538 5.175 4.640 -0.005 0.000 0.251 319 D C 1.004 177.341 176.300 0.061 0.000 1.188 319 D CA -0.592 53.435 54.000 0.044 0.000 0.876 319 D CB 1.321 42.145 40.800 0.041 0.000 1.334 319 D HN 0.817 nan 8.370 nan 0.000 0.540 320 I N 1.021 121.628 120.570 0.061 0.000 3.914 320 I HA 0.266 4.433 4.170 -0.005 0.000 0.333 320 I C 0.557 176.728 176.117 0.090 0.000 1.449 320 I CA -0.631 60.718 61.300 0.081 0.000 1.135 320 I CB 0.078 38.111 38.000 0.056 0.000 1.073 320 I HN 0.145 nan 8.210 nan 0.000 0.401 321 S N 1.781 117.526 115.700 0.076 0.000 2.585 321 S HA 0.539 5.006 4.470 -0.005 0.000 0.273 321 S C -0.580 174.071 174.600 0.085 0.000 1.339 321 S CA -0.562 57.679 58.200 0.068 0.000 1.028 321 S CB 1.884 65.113 63.200 0.048 0.000 0.906 321 S HN 0.402 nan 8.310 nan 0.000 0.528 322 L N 1.799 123.062 121.223 0.066 0.000 2.404 322 L HA 0.524 4.860 4.340 -0.005 0.000 0.272 322 L C -0.591 176.294 176.870 0.024 0.000 0.980 322 L CA -0.403 54.474 54.840 0.062 0.000 0.836 322 L CB 1.566 43.656 42.059 0.051 0.000 1.238 322 L HN 0.780 nan 8.230 nan 0.000 0.408 323 K N 3.560 123.976 120.400 0.028 0.000 2.295 323 K HA 0.551 4.867 4.320 -0.005 0.000 0.270 323 K C 0.097 176.697 176.600 -0.001 0.000 1.011 323 K CA -0.080 56.215 56.287 0.014 0.000 0.953 323 K CB 0.896 33.408 32.500 0.019 0.000 0.956 323 K HN 0.805 nan 8.250 nan 0.000 0.477 324 A N 1.453 124.270 122.820 -0.005 0.000 2.546 324 A HA 0.304 4.621 4.320 -0.005 0.000 0.243 324 A C 1.307 178.886 177.584 -0.008 0.000 1.063 324 A CA 0.942 52.971 52.037 -0.013 0.000 0.757 324 A CB -0.672 18.323 19.000 -0.008 0.000 0.991 324 A HN 0.956 nan 8.150 nan 0.000 0.503 325 G N 0.999 109.789 108.800 -0.016 0.000 2.284 325 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.247 325 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.247 325 G C 0.328 175.226 174.900 -0.004 0.000 1.012 325 G CA 0.598 45.693 45.100 -0.010 0.000 0.618 325 G HN 1.379 nan 8.290 nan 0.000 0.521 326 E N 1.272 121.472 120.200 0.001 0.000 2.338 326 E HA 0.412 4.758 4.350 -0.005 0.000 0.272 326 E C 0.079 176.690 176.600 0.019 0.000 1.029 326 E CA -0.524 55.884 56.400 0.014 0.000 0.872 326 E CB 0.497 30.212 29.700 0.024 0.000 1.015 326 E HN 0.286 nan 8.360 nan 0.000 0.417 327 K N 4.995 125.411 120.400 0.027 0.000 2.285 327 K HA 0.042 4.359 4.320 -0.005 0.000 0.286 327 K C -1.158 175.488 176.600 0.078 0.000 1.072 327 K CA -0.462 55.849 56.287 0.041 0.000 0.913 327 K CB 0.471 32.992 32.500 0.034 0.000 1.067 327 K HN 0.527 nan 8.250 nan 0.000 0.479 328 Y N 3.516 123.796 120.300 -0.034 0.000 2.301 328 Y HA 0.158 4.705 4.550 -0.005 0.000 0.325 328 Y C -0.591 175.330 175.900 0.035 0.000 1.203 328 Y CA 0.222 58.330 58.100 0.013 0.000 1.255 328 Y CB 1.018 39.489 38.460 0.019 0.000 1.232 328 Y HN 0.587 nan 8.280 nan 0.000 0.501 329 Q N 3.192 122.587 119.800 -0.675 0.000 2.391 329 Q HA 0.775 5.112 4.340 -0.005 0.000 0.279 329 Q C -1.900 173.712 176.000 -0.645 0.000 1.028 329 Q CA -1.202 54.334 55.803 -0.445 0.000 0.836 329 Q CB 2.453 31.125 28.738 -0.111 0.000 1.414 329 Q HN 0.858 nan 8.270 nan 0.000 0.397 330 A N 1.022 123.674 122.820 -0.281 0.000 2.589 330 A HA 0.839 5.156 4.320 -0.005 0.000 0.296 330 A C -1.273 176.409 177.584 0.164 0.000 1.062 330 A CA -0.465 51.532 52.037 -0.067 0.000 0.686 330 A CB 2.221 21.215 19.000 -0.010 0.000 1.282 330 A HN 0.456 nan 8.150 nan 0.000 0.404 331 T N 1.646 116.292 114.554 0.153 0.000 2.928 331 T HA 0.694 5.041 4.350 -0.005 0.000 0.296 331 T C -0.759 173.980 174.700 0.064 0.000 1.000 331 T CA -0.202 61.998 62.100 0.165 0.000 0.989 331 T CB 1.705 70.661 68.868 0.148 0.000 1.005 331 T HN 0.677 nan 8.240 nan 0.000 0.442 332 T N 3.452 118.008 114.554 0.003 0.000 2.886 332 T HA 0.736 5.083 4.350 -0.005 0.000 0.292 332 T C -0.753 173.771 174.700 -0.293 0.000 1.012 332 T CA -0.481 61.533 62.100 -0.144 0.000 0.982 332 T CB 0.893 69.695 68.868 -0.110 0.000 1.018 332 T HN 0.439 nan 8.240 nan 0.000 0.451 333 I N 2.445 122.806 120.570 -0.348 0.000 2.619 333 I HA 0.454 4.621 4.170 -0.005 0.000 0.292 333 I C -1.504 174.433 176.117 -0.301 0.000 1.100 333 I CA -0.970 60.180 61.300 -0.251 0.000 1.043 333 I CB 2.240 40.234 38.000 -0.010 0.000 1.239 333 I HN 0.626 nan 8.210 nan 0.000 0.420 334 Y N 3.593 123.953 120.300 0.100 0.000 2.326 334 Y HA 0.465 5.011 4.550 -0.005 0.000 0.331 334 Y C 0.165 176.356 175.900 0.485 0.000 0.962 334 Y CA -0.748 57.525 58.100 0.288 0.000 1.167 334 Y CB 2.148 40.860 38.460 0.419 0.000 1.148 334 Y HN 0.500 nan 8.280 nan 0.000 0.463 335 S N 4.176 120.224 115.700 0.580 0.000 2.482 335 S HA 0.708 5.175 4.470 -0.005 0.000 0.303 335 S C -1.301 173.527 174.600 0.381 0.000 1.091 335 S CA -0.772 57.723 58.200 0.492 0.000 1.057 335 S CB 1.514 64.953 63.200 0.398 0.000 1.031 335 S HN 0.606 nan 8.310 nan 0.000 0.485 336 L N 3.827 125.216 121.223 0.276 0.000 2.309 336 L HA 0.673 5.010 4.340 -0.005 0.000 0.282 336 L C -0.921 175.795 176.870 -0.257 0.000 1.036 336 L CA 0.145 55.016 54.840 0.052 0.000 0.806 336 L CB 0.928 43.006 42.059 0.032 0.000 1.220 336 L HN 0.866 nan 8.230 nan 0.000 0.429 337 H N 2.364 121.457 119.070 0.038 0.000 2.895 337 H HA 0.492 5.045 4.556 -0.005 0.000 0.373 337 H C -1.004 174.309 175.328 -0.025 0.000 1.174 337 H CA -0.707 55.351 56.048 0.016 0.000 1.144 337 H CB 2.348 32.117 29.762 0.011 0.000 1.793 337 H HN 0.572 nan 8.280 nan 0.000 0.551 338 T N 2.261 116.892 114.554 0.129 0.000 2.829 338 T HA 0.191 4.537 4.350 -0.005 0.000 0.280 338 T C -0.058 174.669 174.700 0.045 0.000 0.999 338 T CA -0.897 61.235 62.100 0.054 0.000 0.983 338 T CB 0.805 69.695 68.868 0.037 0.000 0.968 338 T HN 0.547 nan 8.240 nan 0.000 0.446 339 K N 1.701 122.108 120.400 0.011 0.000 3.071 339 K HA -0.172 4.145 4.320 -0.005 0.000 0.265 339 K C 0.684 177.245 176.600 -0.065 0.000 1.060 339 K CA -0.061 56.219 56.287 -0.012 0.000 0.767 339 K CB -1.395 31.117 32.500 0.020 0.000 1.241 339 K HN 0.328 nan 8.250 nan 0.000 0.486 340 L N 0.908 122.083 121.223 -0.080 0.000 2.141 340 L HA -0.093 4.244 4.340 -0.005 0.000 0.209 340 L C 1.130 177.882 176.870 -0.197 0.000 1.094 340 L CA 1.991 56.750 54.840 -0.135 0.000 0.763 340 L CB -0.113 41.860 42.059 -0.143 0.000 0.908 340 L HN 0.487 nan 8.230 nan 0.000 0.437 341 E N -3.069 116.993 120.200 -0.230 0.000 2.454 341 E HA 0.230 4.577 4.350 -0.005 0.000 0.279 341 E C -1.170 175.200 176.600 -0.383 0.000 1.029 341 E CA -0.865 55.323 56.400 -0.352 0.000 0.831 341 E CB 0.487 30.074 29.700 -0.189 0.000 1.405 341 E HN 0.030 nan 8.360 nan 0.000 0.463 342 H N 1.242 120.277 119.070 -0.058 0.000 2.705 342 H HA 0.262 4.815 4.556 -0.005 0.000 0.291 342 H C -0.742 174.432 175.328 -0.258 0.000 1.085 342 H CA -0.109 55.828 56.048 -0.184 0.000 1.357 342 H CB 0.279 30.002 29.762 -0.065 0.000 1.419 342 H HN 0.420 nan 8.280 nan 0.000 0.462 343 H N 4.611 123.338 119.070 -0.572 0.000 3.036 343 H HA 0.150 4.703 4.556 -0.005 0.000 0.295 343 H C -1.199 173.815 175.328 -0.523 0.000 1.124 343 H CA -0.538 55.311 56.048 -0.331 0.000 1.507 343 H CB 0.243 29.959 29.762 -0.076 0.000 1.591 343 H HN 0.653 nan 8.280 nan 0.000 0.510 344 H N 5.568 124.398 119.070 -0.400 0.000 2.791 344 H HA 0.302 4.855 4.556 -0.005 0.000 0.272 344 H C -0.094 174.847 175.328 -0.643 0.000 1.188 344 H CA -0.408 55.430 56.048 -0.350 0.000 1.436 344 H CB 0.355 29.997 29.762 -0.200 0.000 1.467 344 H HN 0.664 nan 8.280 nan 0.000 0.500 345 H N 1.196 120.230 119.070 -0.061 0.000 2.869 345 H HA 0.364 4.917 4.556 -0.005 0.000 0.342 345 H C -0.150 175.253 175.328 0.124 0.000 1.250 345 H CA -0.627 55.395 56.048 -0.043 0.000 1.217 345 H CB 2.559 32.244 29.762 -0.129 0.000 1.917 345 H HN 0.698 nan 8.280 nan 0.000 0.586 346 H N -1.105 118.092 119.070 0.213 0.000 3.012 346 H HA 0.463 5.016 4.556 -0.005 0.000 0.367 346 H C -1.391 173.982 175.328 0.075 0.000 1.211 346 H CA -0.567 55.586 56.048 0.175 0.000 1.139 346 H CB 1.545 31.358 29.762 0.085 0.000 1.838 346 H HN 0.502 nan 8.280 nan 0.000 0.550 347 H N 0.000 119.280 119.070 0.349 0.000 2.539 347 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 347 H CA 0.000 56.184 56.048 0.227 0.000 1.023 347 H CB 0.000 29.854 29.762 0.154 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496