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 1l7k_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.054 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 I N 1.468 122.066 120.570 0.047 0.000 2.498 3 I HA 0.670 4.836 4.170 -0.005 0.000 0.290 3 I C -0.583 175.559 176.117 0.042 0.000 1.032 3 I CA -0.503 60.826 61.300 0.048 0.000 1.073 3 I CB 2.253 40.284 38.000 0.051 0.000 1.251 3 I HN 0.635 nan 8.210 nan 0.000 0.426 4 K N 6.030 126.452 120.400 0.037 0.000 2.464 4 K HA 0.738 5.055 4.320 -0.005 0.000 0.253 4 K C -1.439 175.184 176.600 0.039 0.000 0.933 4 K CA -0.359 55.950 56.287 0.036 0.000 0.801 4 K CB 2.222 34.738 32.500 0.027 0.000 1.271 4 K HN 0.429 nan 8.250 nan 0.000 0.430 5 I N 2.719 123.321 120.570 0.055 0.000 2.730 5 I HA 0.609 4.776 4.170 -0.005 0.000 0.298 5 I C -0.701 175.463 176.117 0.079 0.000 1.089 5 I CA -1.062 60.282 61.300 0.073 0.000 1.041 5 I CB 2.274 40.343 38.000 0.116 0.000 1.235 5 I HN 0.645 nan 8.210 nan 0.000 0.423 6 R N 2.620 123.176 120.500 0.092 0.000 2.692 6 R HA 0.331 4.668 4.340 -0.005 0.000 0.269 6 R C -1.658 174.729 176.300 0.146 0.000 1.030 6 R CA -0.871 55.293 56.100 0.106 0.000 0.882 6 R CB 1.528 31.885 30.300 0.094 0.000 1.250 6 R HN 0.620 nan 8.270 nan 0.000 0.465 7 D N 1.679 122.164 120.400 0.141 0.000 2.443 7 D HA -0.063 4.574 4.640 -0.005 0.000 0.239 7 D C -0.278 176.166 176.300 0.241 0.000 1.136 7 D CA -0.103 53.997 54.000 0.167 0.000 0.879 7 D CB 0.750 41.620 40.800 0.116 0.000 1.195 7 D HN 0.519 nan 8.370 nan 0.000 0.443 8 F N 0.413 120.405 119.950 0.070 0.000 2.682 8 F HA 0.320 4.843 4.527 -0.005 0.000 0.308 8 F C 0.627 176.469 175.800 0.069 0.000 1.093 8 F CA 0.773 58.815 58.000 0.070 0.000 1.244 8 F CB 0.595 39.639 39.000 0.073 0.000 1.052 8 F HN 0.817 nan 8.300 nan 0.000 0.573 9 G N 0.390 109.220 108.800 0.051 0.000 2.592 9 G HA2 0.027 3.984 3.960 -0.005 0.000 0.685 9 G HA3 0.027 3.984 3.960 -0.005 0.000 0.685 9 G C 0.202 175.110 174.900 0.013 0.000 1.278 9 G CA -0.574 44.499 45.100 -0.044 0.000 0.822 9 G HN 0.499 nan 8.290 nan 0.000 0.652 10 L N -0.317 120.909 121.223 0.005 0.000 4.739 10 L HA -0.255 4.082 4.340 -0.005 0.000 0.437 10 L C 2.069 178.971 176.870 0.054 0.000 1.117 10 L CA 1.751 56.605 54.840 0.022 0.000 0.970 10 L CB -1.404 40.664 42.059 0.016 0.000 1.965 10 L HN 2.930 nan 8.230 nan 0.000 0.872 11 G N -1.024 107.821 108.800 0.075 0.000 2.179 11 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.220 11 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.220 11 G C 0.248 175.233 174.900 0.142 0.000 0.990 11 G CA 0.458 45.615 45.100 0.095 0.000 0.646 11 G HN 0.901 nan 8.290 nan 0.000 0.517 12 S N -0.125 115.677 115.700 0.169 0.000 2.669 12 S HA 0.743 5.210 4.470 -0.005 0.000 0.270 12 S C -0.581 174.180 174.600 0.269 0.000 1.225 12 S CA -0.308 58.031 58.200 0.232 0.000 0.991 12 S CB 2.341 65.700 63.200 0.265 0.000 0.987 12 S HN 0.128 nan 8.310 nan 0.000 0.552 13 D N -0.027 120.531 120.400 0.263 0.000 2.350 13 D HA 0.568 5.205 4.640 -0.005 0.000 0.238 13 D C -1.204 175.140 176.300 0.073 0.000 0.989 13 D CA -0.454 53.675 54.000 0.216 0.000 0.921 13 D CB 1.721 42.676 40.800 0.258 0.000 1.297 13 D HN 0.457 nan 8.370 nan 0.000 0.490 14 L N 1.448 122.678 121.223 0.011 0.000 2.325 14 L HA 0.500 4.837 4.340 -0.005 0.000 0.281 14 L C -1.403 175.403 176.870 -0.106 0.000 1.004 14 L CA -0.426 54.292 54.840 -0.204 0.000 0.823 14 L CB 1.098 43.007 42.059 -0.250 0.000 1.236 14 L HN 0.246 nan 8.230 nan 0.000 0.415 15 I N 4.178 124.668 120.570 -0.133 0.000 2.328 15 I HA 0.411 4.578 4.170 -0.005 0.000 0.287 15 I C -0.204 175.874 176.117 -0.065 0.000 1.012 15 I CA 0.258 61.518 61.300 -0.067 0.000 1.195 15 I CB 1.462 39.411 38.000 -0.084 0.000 1.350 15 I HN 0.541 nan 8.210 nan 0.000 0.464 16 S N 7.249 122.918 115.700 -0.052 0.000 2.449 16 S HA 0.751 5.218 4.470 -0.005 0.000 0.310 16 S C -0.338 174.251 174.600 -0.017 0.000 1.096 16 S CA -0.712 57.443 58.200 -0.074 0.000 1.095 16 S CB 0.904 64.065 63.200 -0.065 0.000 1.007 16 S HN 0.331 nan 8.310 nan 0.000 0.474 17 L N 2.244 123.454 121.223 -0.022 0.000 2.342 17 L HA 0.709 5.046 4.340 -0.005 0.000 0.271 17 L C -0.210 176.715 176.870 0.092 0.000 1.008 17 L CA -0.699 54.180 54.840 0.065 0.000 0.818 17 L CB 1.986 44.139 42.059 0.156 0.000 1.296 17 L HN 0.457 nan 8.230 nan 0.000 0.427 18 T N 0.909 115.544 114.554 0.136 0.000 2.879 18 T HA 0.351 4.698 4.350 -0.005 0.000 0.290 18 T C -0.439 174.369 174.700 0.180 0.000 0.993 18 T CA -0.844 61.350 62.100 0.157 0.000 0.975 18 T CB 1.433 70.356 68.868 0.092 0.000 0.981 18 T HN 0.706 nan 8.240 nan 0.000 0.439 19 N N 1.912 120.749 118.700 0.228 0.000 2.476 19 N HA 0.258 4.995 4.740 -0.005 0.000 0.287 19 N C 1.187 176.734 175.510 0.061 0.000 1.262 19 N CA -1.022 52.090 53.050 0.102 0.000 0.980 19 N CB 0.665 39.119 38.487 -0.056 0.000 1.163 19 N HN 0.570 nan 8.380 nan 0.000 0.592 20 K N -1.104 119.305 120.400 0.015 0.000 2.147 20 K HA -0.048 4.269 4.320 -0.005 0.000 0.205 20 K C 1.307 177.922 176.600 0.025 0.000 1.049 20 K CA 1.350 57.647 56.287 0.015 0.000 0.936 20 K CB -0.537 31.962 32.500 -0.002 0.000 0.722 20 K HN 0.561 nan 8.250 nan 0.000 0.446 21 A N 0.294 123.131 122.820 0.028 0.000 2.235 21 A HA 0.191 4.508 4.320 -0.005 0.000 0.208 21 A C 1.467 179.087 177.584 0.059 0.000 1.172 21 A CA 0.805 52.866 52.037 0.039 0.000 0.786 21 A CB -0.664 18.359 19.000 0.038 0.000 0.804 21 A HN 0.679 nan 8.150 nan 0.000 0.479 22 G N -1.771 107.074 108.800 0.075 0.000 2.157 22 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.248 22 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.248 22 G C 0.206 175.171 174.900 0.110 0.000 0.979 22 G CA 0.144 45.290 45.100 0.076 0.000 0.650 22 G HN 0.785 nan 8.290 nan 0.000 0.529 23 V N 2.049 122.074 119.914 0.184 0.000 2.614 23 V HA 0.589 4.705 4.120 -0.005 0.000 0.291 23 V C 1.022 177.301 176.094 0.309 0.000 1.049 23 V CA 0.620 63.080 62.300 0.266 0.000 1.038 23 V CB 1.254 33.329 31.823 0.421 0.000 0.980 23 V HN 0.806 nan 8.190 nan 0.000 0.481 24 T N 3.597 118.257 114.554 0.177 0.000 2.885 24 T HA 0.811 5.158 4.350 -0.005 0.000 0.285 24 T C -0.745 173.918 174.700 -0.060 0.000 1.019 24 T CA -0.623 61.519 62.100 0.070 0.000 1.010 24 T CB 1.931 70.806 68.868 0.012 0.000 1.022 24 T HN 0.547 nan 8.240 nan 0.000 0.466 25 I N 1.816 122.198 120.570 -0.314 0.000 2.802 25 I HA 0.639 4.806 4.170 -0.005 0.000 0.298 25 I C -1.013 174.691 176.117 -0.688 0.000 1.176 25 I CA -0.583 60.311 61.300 -0.677 0.000 1.025 25 I CB 2.239 39.422 38.000 -1.361 0.000 1.243 25 I HN 1.065 nan 8.210 nan 0.000 0.424 26 S N 5.019 120.185 115.700 -0.891 0.000 2.548 26 S HA 0.773 5.240 4.470 -0.005 0.000 0.286 26 S C -1.161 172.772 174.600 -1.112 0.000 1.098 26 S CA -0.580 57.162 58.200 -0.763 0.000 0.930 26 S CB 1.647 64.587 63.200 -0.433 0.000 1.070 26 S HN 0.421 nan 8.310 nan 0.000 0.480 27 F N 0.188 119.895 119.950 -0.406 0.000 2.620 27 F HA 0.796 5.320 4.527 -0.005 0.000 0.320 27 F C 0.496 176.057 175.800 -0.397 0.000 1.069 27 F CA -0.723 57.022 58.000 -0.426 0.000 0.953 27 F CB 2.452 41.271 39.000 -0.302 0.000 1.322 27 F HN 0.722 nan 8.300 nan 0.000 0.479 28 T N -0.044 114.377 114.554 -0.221 0.000 2.906 28 T HA 0.240 4.587 4.350 -0.005 0.000 0.295 28 T C 0.286 174.850 174.700 -0.227 0.000 1.061 28 T CA -0.787 61.175 62.100 -0.231 0.000 1.000 28 T CB 0.975 69.661 68.868 -0.303 0.000 1.103 28 T HN 0.697 nan 8.240 nan 0.000 0.486 29 N N 2.953 121.653 118.700 0.002 0.000 2.461 29 N HA 0.017 4.754 4.740 -0.005 0.000 0.188 29 N C 0.505 176.035 175.510 0.033 0.000 1.134 29 N CA -0.080 53.026 53.050 0.094 0.000 0.878 29 N CB -0.406 38.415 38.487 0.557 0.000 0.972 29 N HN 0.435 nan 8.380 nan 0.000 0.456 30 L N 1.169 122.391 121.223 -0.001 0.000 2.385 30 L HA 0.423 4.760 4.340 -0.005 0.000 0.285 30 L C 0.961 177.774 176.870 -0.096 0.000 1.125 30 L CA 0.632 55.495 54.840 0.038 0.000 0.890 30 L CB -0.408 41.690 42.059 0.064 0.000 1.251 30 L HN 0.428 nan 8.230 nan 0.000 0.445 31 G N 3.669 112.453 108.800 -0.025 0.000 2.136 31 G HA2 -0.058 3.899 3.960 -0.005 0.000 0.242 31 G HA3 -0.058 3.899 3.960 -0.005 0.000 0.242 31 G C 0.710 175.250 174.900 -0.600 0.000 0.989 31 G CA 0.005 45.047 45.100 -0.096 0.000 0.682 31 G HN 2.037 nan 8.290 nan 0.000 0.522 32 A N -1.151 120.976 122.820 -1.154 0.000 2.312 32 A HA -0.053 4.264 4.320 -0.005 0.000 0.286 32 A C 0.716 177.830 177.584 -0.783 0.000 1.425 32 A CA 2.479 53.553 52.037 -1.605 0.000 0.748 32 A CB -1.096 16.702 19.000 -2.003 0.000 1.126 32 A HN 1.845 nan 8.150 nan 0.000 0.368 33 R N 0.485 120.623 120.500 -0.604 0.000 2.740 33 R HA 0.754 5.091 4.340 -0.005 0.000 0.282 33 R C -0.287 175.858 176.300 -0.258 0.000 0.969 33 R CA -0.890 55.022 56.100 -0.314 0.000 0.918 33 R CB 1.103 31.197 30.300 -0.345 0.000 1.175 33 R HN 0.773 nan 8.270 nan 0.000 0.464 34 I N 4.528 124.964 120.570 -0.223 0.000 2.395 34 I HA 0.071 4.238 4.170 -0.005 0.000 0.289 34 I C 0.109 175.977 176.117 -0.415 0.000 1.023 34 I CA -0.178 60.831 61.300 -0.484 0.000 1.350 34 I CB 1.479 39.022 38.000 -0.761 0.000 1.409 34 I HN 0.546 nan 8.210 nan 0.000 0.507 35 V N 5.769 125.386 119.914 -0.494 0.000 2.922 35 V HA 0.206 4.322 4.120 -0.005 0.000 0.242 35 V C 0.148 176.130 176.094 -0.186 0.000 1.094 35 V CA 0.765 62.921 62.300 -0.239 0.000 1.106 35 V CB -0.147 31.491 31.823 -0.309 0.000 0.799 35 V HN 0.818 nan 8.190 nan 0.000 0.474 36 D N -2.797 117.399 120.400 -0.341 0.000 2.622 36 D HA 0.346 4.983 4.640 -0.005 0.000 0.255 36 D C -2.408 173.747 176.300 -0.243 0.000 1.246 36 D CA -0.393 53.505 54.000 -0.171 0.000 0.795 36 D CB 2.088 42.876 40.800 -0.021 0.000 1.369 36 D HN -0.077 nan 8.370 nan 0.000 0.425 37 W N 2.873 123.999 121.300 -0.290 0.000 3.089 37 W HA 0.419 5.076 4.660 -0.005 0.000 0.333 37 W C -1.559 174.877 176.519 -0.139 0.000 1.053 37 W CA -0.395 56.761 57.345 -0.315 0.000 1.257 37 W CB 0.732 29.989 29.460 -0.338 0.000 1.281 37 W HN 0.323 nan 8.180 nan 0.000 0.427 38 Q N 3.702 123.531 119.800 0.047 0.000 2.377 38 Q HA 0.510 4.847 4.340 -0.005 0.000 0.271 38 Q C -1.025 174.913 176.000 -0.103 0.000 1.077 38 Q CA -1.025 54.730 55.803 -0.081 0.000 0.820 38 Q CB 3.793 32.465 28.738 -0.112 0.000 1.347 38 Q HN 0.324 nan 8.270 nan 0.000 0.444 39 K N 1.914 122.231 120.400 -0.138 0.000 2.507 39 K HA 0.148 4.465 4.320 -0.005 0.000 0.252 39 K C -1.198 175.353 176.600 -0.082 0.000 0.943 39 K CA -0.326 55.901 56.287 -0.101 0.000 0.808 39 K CB 0.917 33.339 32.500 -0.131 0.000 1.142 39 K HN 0.594 nan 8.250 nan 0.000 0.426 40 D N 3.306 123.674 120.400 -0.052 0.000 2.751 40 D HA -0.191 4.446 4.640 -0.005 0.000 0.233 40 D C 0.614 176.872 176.300 -0.071 0.000 1.149 40 D CA 1.748 55.719 54.000 -0.048 0.000 0.682 40 D CB -1.178 39.599 40.800 -0.038 0.000 1.068 40 D HN 1.111 nan 8.370 nan 0.000 0.429 41 G N -0.177 108.565 108.800 -0.097 0.000 2.162 41 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.260 41 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.260 41 G C 0.261 175.033 174.900 -0.213 0.000 0.976 41 G CA 0.822 45.839 45.100 -0.139 0.000 0.655 41 G HN 0.622 nan 8.290 nan 0.000 0.533 42 K N 0.724 121.010 120.400 -0.191 0.000 2.244 42 K HA 0.464 4.781 4.320 -0.005 0.000 0.260 42 K C -0.058 176.422 176.600 -0.200 0.000 0.951 42 K CA -0.945 55.225 56.287 -0.194 0.000 0.826 42 K CB 0.526 32.971 32.500 -0.093 0.000 1.108 42 K HN 0.255 nan 8.250 nan 0.000 0.433 43 H N 5.413 124.466 119.070 -0.028 0.000 2.848 43 H HA 0.029 4.582 4.556 -0.005 0.000 0.317 43 H C 0.962 176.288 175.328 -0.004 0.000 1.046 43 H CA 0.241 56.282 56.048 -0.012 0.000 1.470 43 H CB 0.960 30.743 29.762 0.034 0.000 1.483 43 H HN 0.566 nan 8.280 nan 0.000 0.548 44 L N 3.652 124.934 121.223 0.098 0.000 2.375 44 L HA 0.134 4.471 4.340 -0.005 0.000 0.215 44 L C 1.112 178.111 176.870 0.214 0.000 1.108 44 L CA 0.675 55.566 54.840 0.083 0.000 0.830 44 L CB 0.146 42.130 42.059 -0.126 0.000 0.959 44 L HN 0.488 nan 8.230 nan 0.000 0.457 45 I N -3.451 117.203 120.570 0.139 0.000 3.206 45 I HA 0.402 4.569 4.170 -0.005 0.000 0.313 45 I C -0.683 175.398 176.117 -0.060 0.000 1.103 45 I CA -1.020 60.282 61.300 0.004 0.000 0.985 45 I CB 1.766 39.685 38.000 -0.135 0.000 1.240 45 I HN -0.266 nan 8.210 nan 0.000 0.464 46 L N 1.863 122.987 121.223 -0.165 0.000 2.334 46 L HA 0.856 5.193 4.340 -0.005 0.000 0.277 46 L C 0.308 177.031 176.870 -0.244 0.000 1.075 46 L CA -0.281 54.334 54.840 -0.375 0.000 0.804 46 L CB 1.153 42.781 42.059 -0.718 0.000 1.174 46 L HN 0.984 nan 8.230 nan 0.000 0.438 47 G N 1.748 110.393 108.800 -0.258 0.000 2.523 47 G HA2 0.494 4.451 3.960 -0.005 0.000 0.291 47 G HA3 0.494 4.451 3.960 -0.005 0.000 0.291 47 G C -1.595 173.028 174.900 -0.461 0.000 1.450 47 G CA -0.632 44.326 45.100 -0.237 0.000 0.790 47 G HN 0.300 nan 8.290 nan 0.000 0.496 48 F N -0.604 119.266 119.950 -0.133 0.000 2.518 48 F HA 0.445 4.969 4.527 -0.005 0.000 0.338 48 F C 0.894 176.776 175.800 0.136 0.000 1.065 48 F CA -0.926 56.903 58.000 -0.286 0.000 1.012 48 F CB 1.860 40.428 39.000 -0.720 0.000 1.297 48 F HN 0.325 nan 8.300 nan 0.000 0.489 49 D N -0.317 120.262 120.400 0.298 0.000 2.369 49 D HA 0.073 4.710 4.640 -0.005 0.000 0.211 49 D C -0.169 176.176 176.300 0.075 0.000 1.077 49 D CA 0.559 54.736 54.000 0.295 0.000 0.842 49 D CB 0.558 41.490 40.800 0.220 0.000 0.947 49 D HN 0.408 nan 8.370 nan 0.000 0.509 50 S N -1.352 114.217 115.700 -0.219 0.000 2.565 50 S HA 0.561 5.028 4.470 -0.005 0.000 0.269 50 S C 0.743 174.937 174.600 -0.677 0.000 1.153 50 S CA -0.351 57.336 58.200 -0.855 0.000 0.835 50 S CB 1.877 64.809 63.200 -0.446 0.000 1.122 50 S HN -0.103 nan 8.310 nan 0.000 0.462 51 A N 1.660 123.972 122.820 -0.846 0.000 1.883 51 A HA -0.085 4.232 4.320 -0.005 0.000 0.217 51 A C 2.002 179.580 177.584 -0.011 0.000 1.186 51 A CA 2.084 54.041 52.037 -0.133 0.000 0.624 51 A CB -1.068 17.899 19.000 -0.054 0.000 0.822 51 A HN 0.917 nan 8.150 nan 0.000 0.444 52 K N -0.372 119.944 120.400 -0.140 0.000 2.113 52 K HA -0.228 4.089 4.320 -0.005 0.000 0.208 52 K C 1.980 178.462 176.600 -0.195 0.000 1.047 52 K CA 1.852 58.058 56.287 -0.136 0.000 0.928 52 K CB -0.176 32.229 32.500 -0.159 0.000 0.716 52 K HN 0.665 nan 8.250 nan 0.000 0.446 53 E N -0.857 119.160 120.200 -0.305 0.000 2.077 53 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 53 E C 1.901 178.086 176.600 -0.693 0.000 0.989 53 E CA 1.457 57.483 56.400 -0.624 0.000 0.800 53 E CB -0.109 29.095 29.700 -0.826 0.000 0.746 53 E HN 0.404 nan 8.360 nan 0.000 0.452 54 Y N 0.687 120.875 120.300 -0.186 0.000 2.145 54 Y HA -0.193 4.354 4.550 -0.005 0.000 0.286 54 Y C 2.227 178.086 175.900 -0.069 0.000 1.145 54 Y CA 1.022 59.148 58.100 0.045 0.000 1.148 54 Y CB -0.134 38.432 38.460 0.177 0.000 0.981 54 Y HN 0.017 nan 8.280 nan 0.000 0.507 55 L N -0.603 120.658 121.223 0.064 0.000 2.201 55 L HA -0.156 4.181 4.340 -0.005 0.000 0.212 55 L C 1.831 178.647 176.870 -0.090 0.000 1.105 55 L CA 1.321 56.152 54.840 -0.015 0.000 0.775 55 L CB -0.342 41.705 42.059 -0.020 0.000 0.913 55 L HN 0.304 nan 8.230 nan 0.000 0.440 56 E N -0.296 119.802 120.200 -0.169 0.000 2.251 56 E HA -0.045 4.302 4.350 -0.005 0.000 0.194 56 E C 1.858 178.314 176.600 -0.240 0.000 0.964 56 E CA 0.314 56.598 56.400 -0.194 0.000 0.868 56 E CB 0.421 29.991 29.700 -0.218 0.000 0.828 56 E HN 0.441 nan 8.360 nan 0.000 0.481 57 K N -0.040 120.139 120.400 -0.367 0.000 2.157 57 K HA 0.071 4.388 4.320 -0.005 0.000 0.207 57 K C 0.236 176.721 176.600 -0.192 0.000 1.030 57 K CA 0.549 56.607 56.287 -0.382 0.000 0.965 57 K CB 0.457 32.522 32.500 -0.725 0.000 0.877 57 K HN -0.133 nan 8.250 nan 0.000 0.460 58 D N -1.310 119.042 120.400 -0.079 0.000 2.861 58 D HA 0.263 4.900 4.640 -0.005 0.000 0.216 58 D C -0.949 175.478 176.300 0.211 0.000 1.323 58 D CA -0.359 53.690 54.000 0.082 0.000 0.917 58 D CB 1.888 42.778 40.800 0.150 0.000 1.582 58 D HN 0.112 nan 8.370 nan 0.000 0.576 59 A N 3.166 126.024 122.820 0.063 0.000 2.251 59 A HA 0.081 4.398 4.320 -0.005 0.000 0.209 59 A C 0.964 178.618 177.584 0.116 0.000 1.187 59 A CA 0.439 52.550 52.037 0.125 0.000 0.823 59 A CB -0.378 18.626 19.000 0.006 0.000 0.846 59 A HN 0.646 nan 8.150 nan 0.000 0.486 60 Y N 0.399 120.829 120.300 0.217 0.000 2.365 60 Y HA 0.055 4.602 4.550 -0.005 0.000 0.293 60 Y C -1.379 174.587 175.900 0.110 0.000 1.119 60 Y CA -0.529 57.557 58.100 -0.024 0.000 1.203 60 Y CB -0.983 37.253 38.460 -0.373 0.000 1.026 60 Y HN 0.166 nan 8.280 nan 0.000 0.549 61 P HA -0.015 nan 4.420 nan 0.000 0.260 61 P C 0.826 178.354 177.300 0.381 0.000 1.185 61 P CA 2.016 65.462 63.100 0.576 0.000 0.763 61 P CB 0.258 32.233 31.700 0.459 0.000 0.776 62 G N 2.133 111.118 108.800 0.308 0.000 2.189 62 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.267 62 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.267 62 G C 0.514 175.479 174.900 0.108 0.000 0.975 62 G CA 0.181 45.365 45.100 0.140 0.000 0.644 62 G HN 0.863 nan 8.290 nan 0.000 0.537 63 A N -0.418 122.487 122.820 0.141 0.000 2.296 63 A HA 0.718 5.035 4.320 -0.005 0.000 0.264 63 A C 0.693 178.354 177.584 0.129 0.000 1.097 63 A CA 0.894 52.982 52.037 0.085 0.000 0.811 63 A CB 0.455 19.538 19.000 0.138 0.000 1.072 63 A HN 0.675 nan 8.150 nan 0.000 0.495 64 T N 1.042 115.631 114.554 0.058 0.000 2.749 64 T HA 0.458 4.805 4.350 -0.005 0.000 0.295 64 T C 0.014 174.800 174.700 0.144 0.000 0.936 64 T CA 0.070 62.234 62.100 0.106 0.000 1.060 64 T CB 0.180 69.026 68.868 -0.037 0.000 0.904 64 T HN 1.153 nan 8.240 nan 0.000 0.500 65 V N 1.608 121.571 119.914 0.081 0.000 2.628 65 V HA 1.088 5.205 4.120 -0.005 0.000 0.306 65 V C 0.132 176.203 176.094 -0.038 0.000 1.045 65 V CA -0.234 62.072 62.300 0.010 0.000 0.905 65 V CB 1.341 33.028 31.823 -0.228 0.000 0.997 65 V HN 1.039 nan 8.190 nan 0.000 0.436 66 G N 3.532 112.329 108.800 -0.006 0.000 2.335 66 G HA2 0.463 4.420 3.960 -0.005 0.000 0.291 66 G HA3 0.463 4.420 3.960 -0.005 0.000 0.291 66 G C -2.887 171.939 174.900 -0.122 0.000 1.261 66 G CA 0.121 45.134 45.100 -0.145 0.000 0.871 66 G HN 0.471 nan 8.290 nan 0.000 0.491 67 P HA 0.092 nan 4.420 nan 0.000 0.225 67 P C 0.788 177.772 177.300 -0.527 0.000 1.148 67 P CA 1.595 64.381 63.100 -0.524 0.000 0.779 67 P CB -0.031 31.344 31.700 -0.541 0.000 0.780 68 T N -2.952 111.458 114.554 -0.241 0.000 2.809 68 T HA 0.746 5.093 4.350 -0.005 0.000 0.284 68 T C -0.298 174.391 174.700 -0.019 0.000 0.992 68 T CA -1.041 60.991 62.100 -0.113 0.000 0.957 68 T CB 1.773 70.675 68.868 0.057 0.000 0.942 68 T HN 0.040 nan 8.240 nan 0.000 0.439 69 A N 2.731 125.526 122.820 -0.042 0.000 2.331 69 A HA 0.918 5.235 4.320 -0.005 0.000 0.283 69 A C 1.106 178.759 177.584 0.115 0.000 1.142 69 A CA 0.332 52.431 52.037 0.103 0.000 0.812 69 A CB -0.384 18.610 19.000 -0.010 0.000 1.074 69 A HN 2.297 nan 8.150 nan 0.000 0.497 70 G N 1.506 110.410 108.800 0.173 0.000 2.526 70 G HA2 -0.050 3.907 3.960 -0.005 0.000 0.250 70 G HA3 -0.050 3.907 3.960 -0.005 0.000 0.250 70 G C -0.553 174.209 174.900 -0.230 0.000 1.289 70 G CA -0.550 44.477 45.100 -0.121 0.000 0.947 70 G HN 0.975 nan 8.290 nan 0.000 0.517 71 R N -0.734 119.648 120.500 -0.196 0.000 2.368 71 R HA 0.655 4.992 4.340 -0.005 0.000 0.302 71 R C -0.256 175.993 176.300 -0.085 0.000 1.002 71 R CA -0.561 55.447 56.100 -0.155 0.000 0.929 71 R CB 1.338 31.542 30.300 -0.160 0.000 1.073 71 R HN 0.414 nan 8.270 nan 0.000 0.464 72 I N 2.754 123.289 120.570 -0.059 0.000 2.382 72 I HA 0.161 4.328 4.170 -0.005 0.000 0.285 72 I C 0.220 176.314 176.117 -0.038 0.000 1.007 72 I CA -0.728 60.550 61.300 -0.036 0.000 1.142 72 I CB 1.588 39.578 38.000 -0.017 0.000 1.289 72 I HN 0.402 nan 8.210 nan 0.000 0.453 73 K N 6.892 127.268 120.400 -0.038 0.000 2.491 73 K HA -0.093 4.224 4.320 -0.005 0.000 0.279 73 K C 0.029 176.613 176.600 -0.027 0.000 1.026 73 K CA 0.668 56.934 56.287 -0.035 0.000 1.070 73 K CB 0.311 32.792 32.500 -0.033 0.000 0.887 73 K HN 0.642 nan 8.250 nan 0.000 0.481 74 D N 2.932 123.317 120.400 -0.025 0.000 3.059 74 D HA -0.208 4.429 4.640 -0.005 0.000 0.213 74 D C 0.672 176.959 176.300 -0.021 0.000 1.144 74 D CA 1.546 55.534 54.000 -0.021 0.000 0.975 74 D CB -1.351 39.438 40.800 -0.018 0.000 1.125 74 D HN 1.031 nan 8.370 nan 0.000 0.412 75 G N -0.222 108.563 108.800 -0.025 0.000 2.168 75 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.257 75 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.257 75 G C 0.076 174.955 174.900 -0.035 0.000 0.997 75 G CA 0.601 45.682 45.100 -0.032 0.000 0.708 75 G HN 0.498 nan 8.290 nan 0.000 0.520 76 L N 0.936 122.146 121.223 -0.021 0.000 2.275 76 L HA 0.735 5.072 4.340 -0.005 0.000 0.288 76 L C 0.458 177.330 176.870 0.004 0.000 1.046 76 L CA -0.632 54.204 54.840 -0.007 0.000 0.805 76 L CB 1.704 43.759 42.059 -0.006 0.000 1.193 76 L HN 0.574 nan 8.230 nan 0.000 0.426 77 V N 1.409 121.339 119.914 0.028 0.000 3.040 77 V HA 0.639 4.756 4.120 -0.005 0.000 0.312 77 V C -0.795 175.358 176.094 0.098 0.000 1.115 77 V CA -1.051 61.274 62.300 0.040 0.000 0.998 77 V CB 1.997 33.827 31.823 0.013 0.000 1.042 77 V HN 0.680 nan 8.190 nan 0.000 0.433 78 K N 2.431 122.882 120.400 0.084 0.000 2.339 78 K HA 0.727 5.044 4.320 -0.005 0.000 0.264 78 K C -1.409 175.259 176.600 0.113 0.000 0.986 78 K CA -0.517 55.837 56.287 0.113 0.000 0.866 78 K CB 1.497 34.037 32.500 0.067 0.000 1.103 78 K HN 0.761 nan 8.250 nan 0.000 0.441 79 I N 2.755 123.440 120.570 0.191 0.000 2.382 79 I HA 0.104 4.271 4.170 -0.005 0.000 0.286 79 I C -0.073 176.130 176.117 0.144 0.000 1.002 79 I CA -0.569 60.795 61.300 0.107 0.000 1.135 79 I CB 1.905 39.848 38.000 -0.095 0.000 1.288 79 I HN 0.635 nan 8.210 nan 0.000 0.448 80 S N 4.835 120.583 115.700 0.081 0.000 3.550 80 S HA -0.219 4.248 4.470 -0.005 0.000 0.372 80 S C 1.233 175.881 174.600 0.079 0.000 0.966 80 S CA 0.887 59.129 58.200 0.071 0.000 1.229 80 S CB -1.102 62.135 63.200 0.061 0.000 0.917 80 S HN 1.337 nan 8.310 nan 0.000 0.496 81 G N -0.068 108.776 108.800 0.073 0.000 2.336 81 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.233 81 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.233 81 G C -0.073 174.864 174.900 0.061 0.000 1.053 81 G CA 0.475 45.608 45.100 0.056 0.000 0.625 81 G HN 0.708 nan 8.290 nan 0.000 0.511 82 K N 1.167 121.634 120.400 0.111 0.000 2.098 82 K HA 0.543 4.860 4.320 -0.005 0.000 0.258 82 K C -1.187 175.473 176.600 0.099 0.000 0.973 82 K CA -0.854 55.462 56.287 0.048 0.000 0.898 82 K CB 1.151 33.609 32.500 -0.071 0.000 1.057 82 K HN 0.072 nan 8.250 nan 0.000 0.447 83 D N 1.049 121.417 120.400 -0.053 0.000 2.256 83 D HA 0.243 4.880 4.640 -0.005 0.000 0.250 83 D C -0.967 175.230 176.300 -0.170 0.000 1.093 83 D CA 0.209 54.196 54.000 -0.022 0.000 0.882 83 D CB 0.486 41.252 40.800 -0.056 0.000 1.185 83 D HN 0.255 nan 8.370 nan 0.000 0.437 84 Y N 0.582 120.856 120.300 -0.043 0.000 2.457 84 Y HA 0.443 4.993 4.550 -0.001 0.000 0.343 84 Y C -0.061 175.789 175.900 -0.083 0.000 0.994 84 Y CA -0.854 57.208 58.100 -0.062 0.000 1.031 84 Y CB 1.396 39.808 38.460 -0.080 0.000 1.246 84 Y HN 0.155 nan 8.280 nan 0.000 0.449 85 I N 4.851 125.450 120.570 0.049 0.000 2.321 85 I HA 0.362 4.529 4.170 -0.005 0.000 0.291 85 I C -0.579 175.516 176.117 -0.036 0.000 0.998 85 I CA -0.348 60.949 61.300 -0.006 0.000 1.227 85 I CB 0.728 38.715 38.000 -0.021 0.000 1.368 85 I HN 0.351 nan 8.210 nan 0.000 0.466 86 L N 4.949 126.115 121.223 -0.096 0.000 2.400 86 L HA 0.387 4.724 4.340 -0.005 0.000 0.264 86 L C 0.792 177.623 176.870 -0.065 0.000 1.061 86 L CA -0.863 53.875 54.840 -0.169 0.000 0.799 86 L CB 0.518 42.369 42.059 -0.346 0.000 1.240 86 L HN 0.609 nan 8.230 nan 0.000 0.461 87 N N 1.391 120.076 118.700 -0.024 0.000 2.359 87 N HA -0.067 4.670 4.740 -0.005 0.000 0.261 87 N C -0.963 174.566 175.510 0.033 0.000 1.267 87 N CA 0.264 53.333 53.050 0.032 0.000 0.864 87 N CB 0.536 39.074 38.487 0.085 0.000 1.063 87 N HN 0.540 nan 8.380 nan 0.000 0.474 88 Q N 2.368 122.183 119.800 0.025 0.000 2.398 88 Q HA 0.150 4.487 4.340 -0.005 0.000 0.251 88 Q C 0.281 176.301 176.000 0.034 0.000 0.999 88 Q CA -0.672 55.144 55.803 0.021 0.000 0.874 88 Q CB 0.827 29.570 28.738 0.007 0.000 1.215 88 Q HN 0.653 nan 8.270 nan 0.000 0.470 89 N N 1.484 120.211 118.700 0.044 0.000 2.197 89 N HA -0.039 4.698 4.740 -0.005 0.000 0.201 89 N C -0.242 175.295 175.510 0.045 0.000 1.148 89 N CA 0.043 53.127 53.050 0.058 0.000 0.883 89 N CB 0.795 39.340 38.487 0.096 0.000 1.012 89 N HN 0.470 nan 8.380 nan 0.000 0.507 90 E N 0.704 120.917 120.200 0.021 0.000 2.873 90 E HA 0.413 4.760 4.350 -0.005 0.000 0.232 90 E C 0.138 176.738 176.600 -0.000 0.000 1.123 90 E CA -0.187 56.218 56.400 0.009 0.000 0.809 90 E CB 0.122 29.812 29.700 -0.016 0.000 1.366 90 E HN 0.315 nan 8.360 nan 0.000 0.400 91 G N 4.706 113.510 108.800 0.007 0.000 2.550 91 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.277 91 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.277 91 G C -1.634 173.265 174.900 -0.001 0.000 1.190 91 G CA 0.068 45.170 45.100 0.002 0.000 0.971 91 G HN 0.526 nan 8.290 nan 0.000 0.559 92 P HA 0.191 nan 4.420 nan 0.000 0.249 92 P C 0.535 177.827 177.300 -0.014 0.000 1.229 92 P CA 0.672 63.767 63.100 -0.009 0.000 0.788 92 P CB 0.312 32.005 31.700 -0.012 0.000 1.072 93 Q N -0.044 119.744 119.800 -0.019 0.000 2.260 93 Q HA 0.359 4.696 4.340 -0.005 0.000 0.242 93 Q C -0.106 175.882 176.000 -0.019 0.000 0.932 93 Q CA 0.401 56.187 55.803 -0.029 0.000 0.891 93 Q CB 0.455 29.164 28.738 -0.049 0.000 1.222 93 Q HN -0.154 nan 8.270 nan 0.000 0.453 94 T N 2.602 117.143 114.554 -0.020 0.000 2.781 94 T HA 0.465 4.812 4.350 -0.005 0.000 0.305 94 T C -0.993 173.694 174.700 -0.021 0.000 1.001 94 T CA -0.482 61.621 62.100 0.005 0.000 0.950 94 T CB 0.015 68.892 68.868 0.016 0.000 0.955 94 T HN 0.338 nan 8.240 nan 0.000 0.471 95 L N 5.063 126.267 121.223 -0.031 0.000 2.307 95 L HA 0.484 4.821 4.340 -0.005 0.000 0.284 95 L C 0.109 176.949 176.870 -0.050 0.000 1.023 95 L CA -0.067 54.678 54.840 -0.159 0.000 0.810 95 L CB 0.266 42.192 42.059 -0.221 0.000 1.231 95 L HN 0.670 nan 8.230 nan 0.000 0.423 96 H N 4.322 123.372 119.070 -0.034 0.000 2.604 96 H HA -0.171 4.382 4.556 -0.005 0.000 0.321 96 H C 1.276 176.647 175.328 0.072 0.000 1.132 96 H CA 0.942 56.970 56.048 -0.034 0.000 1.129 96 H CB -1.339 28.332 29.762 -0.152 0.000 1.526 96 H HN 1.141 nan 8.280 nan 0.000 0.415 97 G N -1.722 107.208 108.800 0.217 0.000 2.162 97 G HA2 0.062 4.019 3.960 -0.005 0.000 0.260 97 G HA3 0.062 4.019 3.960 -0.005 0.000 0.260 97 G C 0.975 176.061 174.900 0.309 0.000 0.976 97 G CA 1.104 46.359 45.100 0.259 0.000 0.655 97 G HN 1.834 nan 8.290 nan 0.000 0.533 98 G N -0.859 108.088 108.800 0.246 0.000 2.655 98 G HA2 0.377 4.334 3.960 -0.005 0.000 0.680 98 G HA3 0.377 4.334 3.960 -0.005 0.000 0.680 98 G C -0.093 174.941 174.900 0.223 0.000 1.302 98 G CA 0.503 45.729 45.100 0.210 0.000 0.872 98 G HN 1.938 nan 8.290 nan 0.000 0.540 99 E N 0.423 120.724 120.200 0.168 0.000 2.404 99 E HA 0.412 4.759 4.350 -0.005 0.000 0.261 99 E C 0.105 176.787 176.600 0.137 0.000 1.074 99 E CA 0.367 56.859 56.400 0.153 0.000 0.917 99 E CB 0.447 30.206 29.700 0.098 0.000 0.965 99 E HN 0.634 nan 8.360 nan 0.000 0.433 100 E N -0.144 120.114 120.200 0.096 0.000 2.238 100 E HA -0.222 4.125 4.350 -0.005 0.000 0.219 100 E C -0.372 176.236 176.600 0.014 0.000 1.275 100 E CA 0.943 57.346 56.400 0.005 0.000 0.714 100 E CB -1.587 28.118 29.700 0.008 0.000 1.154 100 E HN 0.543 nan 8.360 nan 0.000 0.363 101 S N -0.514 115.246 115.700 0.100 0.000 2.596 101 S HA 0.355 4.822 4.470 -0.005 0.000 0.262 101 S C 1.952 176.605 174.600 0.087 0.000 1.218 101 S CA 0.054 58.356 58.200 0.171 0.000 0.998 101 S CB 0.561 63.971 63.200 0.349 0.000 1.060 101 S HN 0.422 nan 8.310 nan 0.000 0.552 102 I N 0.864 121.560 120.570 0.211 0.000 2.399 102 I HA -0.188 3.979 4.170 -0.005 0.000 0.254 102 I C 2.028 178.374 176.117 0.381 0.000 1.146 102 I CA 2.017 63.471 61.300 0.257 0.000 1.412 102 I CB -0.815 37.368 38.000 0.306 0.000 1.076 102 I HN 0.755 nan 8.210 nan 0.000 0.432 103 H N 1.188 120.387 119.070 0.216 0.000 2.546 103 H HA -0.007 4.546 4.556 -0.005 0.000 0.277 103 H C 1.800 177.186 175.328 0.098 0.000 1.004 103 H CA 1.427 57.563 56.048 0.146 0.000 1.231 103 H CB -0.987 28.835 29.762 0.100 0.000 1.382 103 H HN 0.591 nan 8.280 nan 0.000 0.580 104 T N -2.219 112.101 114.554 -0.390 0.000 3.069 104 T HA 0.176 4.523 4.350 -0.005 0.000 0.252 104 T C 0.596 175.265 174.700 -0.051 0.000 1.053 104 T CA -0.622 61.314 62.100 -0.273 0.000 0.964 104 T CB 0.519 69.153 68.868 -0.389 0.000 1.005 104 T HN -0.030 nan 8.240 nan 0.000 0.532 105 K N 1.351 121.788 120.400 0.061 0.000 2.087 105 K HA 0.512 4.829 4.320 -0.005 0.000 0.255 105 K C -0.382 176.362 176.600 0.241 0.000 0.988 105 K CA -0.839 55.503 56.287 0.090 0.000 0.915 105 K CB 1.437 33.931 32.500 -0.011 0.000 1.043 105 K HN 0.250 nan 8.250 nan 0.000 0.457 106 L N 2.370 123.703 121.223 0.183 0.000 2.261 106 L HA 0.228 4.565 4.340 -0.005 0.000 0.289 106 L C -0.496 176.573 176.870 0.332 0.000 1.059 106 L CA -0.729 54.272 54.840 0.269 0.000 0.816 106 L CB 0.242 42.411 42.059 0.183 0.000 1.191 106 L HN 0.333 nan 8.230 nan 0.000 0.431 107 W N 2.208 123.596 121.300 0.147 0.000 2.303 107 W HA 0.386 5.044 4.660 -0.005 0.000 0.334 107 W C 0.861 177.560 176.519 0.300 0.000 1.197 107 W CA -0.874 56.598 57.345 0.211 0.000 1.262 107 W CB 0.642 30.265 29.460 0.272 0.000 1.153 107 W HN 0.415 nan 8.180 nan 0.000 0.596 108 T N -0.095 114.711 114.554 0.421 0.000 2.816 108 T HA 0.660 5.007 4.350 -0.005 0.000 0.282 108 T C -0.925 174.009 174.700 0.391 0.000 0.993 108 T CA -0.274 61.996 62.100 0.285 0.000 0.994 108 T CB 1.087 70.019 68.868 0.107 0.000 1.025 108 T HN 0.470 nan 8.240 nan 0.000 0.529 109 Y N -2.435 117.922 120.300 0.094 0.000 2.641 109 Y HA 0.759 5.306 4.550 -0.005 0.000 0.333 109 Y C -1.415 174.421 175.900 -0.106 0.000 1.174 109 Y CA -1.287 56.763 58.100 -0.084 0.000 1.057 109 Y CB 1.198 39.434 38.460 -0.374 0.000 1.322 109 Y HN 0.771 nan 8.280 nan 0.000 0.457 110 E N 1.429 121.642 120.200 0.022 0.000 2.314 110 E HA 0.620 4.967 4.350 -0.005 0.000 0.272 110 E C -1.724 174.894 176.600 0.030 0.000 0.884 110 E CA -1.272 55.119 56.400 -0.014 0.000 0.753 110 E CB 3.363 33.039 29.700 -0.040 0.000 1.213 110 E HN 0.524 nan 8.360 nan 0.000 0.432 111 V N 1.963 121.906 119.914 0.048 0.000 2.435 111 V HA 0.396 4.513 4.120 -0.005 0.000 0.290 111 V C -0.279 175.820 176.094 0.007 0.000 1.030 111 V CA -0.409 61.906 62.300 0.025 0.000 0.881 111 V CB 1.754 33.616 31.823 0.065 0.000 0.983 111 V HN 0.685 nan 8.190 nan 0.000 0.445 112 T N 3.186 117.738 114.554 -0.004 0.000 2.815 112 T HA 0.261 4.608 4.350 -0.005 0.000 0.289 112 T C -0.722 173.982 174.700 0.007 0.000 1.000 112 T CA -0.351 61.749 62.100 -0.000 0.000 0.958 112 T CB 1.010 69.874 68.868 -0.007 0.000 0.944 112 T HN 0.710 nan 8.240 nan 0.000 0.442 113 D N 3.351 123.757 120.400 0.011 0.000 2.380 113 D HA 0.244 4.881 4.640 -0.005 0.000 0.230 113 D C 0.405 176.710 176.300 0.008 0.000 1.154 113 D CA -0.498 53.511 54.000 0.015 0.000 0.859 113 D CB 0.699 41.510 40.800 0.019 0.000 1.045 113 D HN 0.436 nan 8.370 nan 0.000 0.495 114 L N 3.161 124.388 121.223 0.007 0.000 2.818 114 L HA 0.340 4.677 4.340 -0.005 0.000 0.243 114 L C 1.726 178.595 176.870 -0.002 0.000 1.185 114 L CA -0.064 54.776 54.840 -0.001 0.000 0.988 114 L CB -0.039 42.017 42.059 -0.006 0.000 1.292 114 L HN 0.696 nan 8.230 nan 0.000 0.519 115 G N 1.181 109.983 108.800 0.003 0.000 4.163 115 G HA2 -0.430 3.527 3.960 -0.005 0.000 0.300 115 G HA3 -0.430 3.527 3.960 -0.005 0.000 0.300 115 G C 0.966 175.863 174.900 -0.005 0.000 1.488 115 G CA 0.405 45.505 45.100 0.001 0.000 1.052 115 G HN 0.341 nan 8.290 nan 0.000 0.687 116 A N 1.240 124.050 122.820 -0.015 0.000 2.206 116 A HA 0.529 4.846 4.320 -0.005 0.000 0.211 116 A C 0.884 178.443 177.584 -0.041 0.000 1.158 116 A CA 2.145 54.164 52.037 -0.031 0.000 0.761 116 A CB -0.175 18.803 19.000 -0.036 0.000 0.801 116 A HN 1.041 nan 8.150 nan 0.000 0.473 117 E N -0.752 119.436 120.200 -0.020 0.000 2.308 117 E HA 0.543 4.890 4.350 -0.005 0.000 0.275 117 E C -1.976 174.637 176.600 0.021 0.000 0.890 117 E CA -0.554 55.841 56.400 -0.008 0.000 0.754 117 E CB 2.205 31.897 29.700 -0.014 0.000 1.207 117 E HN -0.072 nan 8.360 nan 0.000 0.426 118 V N 3.975 123.923 119.914 0.057 0.000 2.487 118 V HA 0.337 4.454 4.120 -0.005 0.000 0.298 118 V C -0.722 175.410 176.094 0.064 0.000 1.028 118 V CA -0.650 61.688 62.300 0.063 0.000 0.860 118 V CB 1.733 33.610 31.823 0.090 0.000 0.991 118 V HN 0.713 nan 8.190 nan 0.000 0.427 119 Q N 3.141 122.954 119.800 0.021 0.000 2.309 119 Q HA 0.732 5.068 4.340 -0.005 0.000 0.264 119 Q C -1.304 174.657 176.000 -0.065 0.000 1.008 119 Q CA -0.789 55.009 55.803 -0.008 0.000 0.853 119 Q CB 2.939 31.668 28.738 -0.015 0.000 1.314 119 Q HN 0.551 nan 8.270 nan 0.000 0.448 120 V N 2.332 122.161 119.914 -0.141 0.000 2.349 120 V HA 0.299 4.416 4.120 -0.005 0.000 0.284 120 V C -0.474 175.380 176.094 -0.401 0.000 1.014 120 V CA -0.731 61.377 62.300 -0.320 0.000 0.826 120 V CB 1.176 32.726 31.823 -0.456 0.000 1.009 120 V HN 0.607 nan 8.190 nan 0.000 0.431 121 K N 4.758 124.966 120.400 -0.320 0.000 2.264 121 K HA 0.555 4.872 4.320 -0.005 0.000 0.277 121 K C -1.302 175.176 176.600 -0.203 0.000 1.067 121 K CA -0.397 55.781 56.287 -0.180 0.000 0.900 121 K CB 0.558 33.031 32.500 -0.045 0.000 1.124 121 K HN 0.472 nan 8.250 nan 0.000 0.469 122 F N 1.594 121.610 119.950 0.109 0.000 2.421 122 F HA 0.305 4.829 4.527 -0.005 0.000 0.337 122 F C 0.371 176.453 175.800 0.469 0.000 1.105 122 F CA -0.406 57.757 58.000 0.272 0.000 1.049 122 F CB 1.969 41.008 39.000 0.065 0.000 1.139 122 F HN 0.325 nan 8.300 nan 0.000 0.479 123 S N 3.597 119.697 115.700 0.668 0.000 2.536 123 S HA 0.842 5.309 4.470 -0.005 0.000 0.298 123 S C -1.519 173.176 174.600 0.158 0.000 1.083 123 S CA -0.651 57.806 58.200 0.428 0.000 0.995 123 S CB 2.173 65.494 63.200 0.201 0.000 1.058 123 S HN 0.486 nan 8.310 nan 0.000 0.488 124 L N 1.904 123.025 121.223 -0.171 0.000 2.556 124 L HA 0.635 4.972 4.340 -0.005 0.000 0.257 124 L C -1.780 174.899 176.870 -0.318 0.000 0.955 124 L CA -0.411 54.122 54.840 -0.511 0.000 0.850 124 L CB 1.903 43.076 42.059 -1.477 0.000 1.398 124 L HN 0.493 nan 8.230 nan 0.000 0.412 125 V N 2.686 122.452 119.914 -0.246 0.000 2.384 125 V HA 0.535 4.652 4.120 -0.005 0.000 0.287 125 V C 0.005 176.005 176.094 -0.157 0.000 1.020 125 V CA -0.431 61.774 62.300 -0.159 0.000 0.850 125 V CB 1.623 33.386 31.823 -0.101 0.000 0.987 125 V HN 0.795 nan 8.190 nan 0.000 0.436 126 S N 5.164 120.789 115.700 -0.126 0.000 2.411 126 S HA 0.341 4.808 4.470 -0.005 0.000 0.294 126 S C 0.187 174.756 174.600 -0.051 0.000 1.115 126 S CA -0.727 57.420 58.200 -0.089 0.000 1.071 126 S CB -0.199 62.959 63.200 -0.071 0.000 0.967 126 S HN 0.810 nan 8.310 nan 0.000 0.488 127 N N 3.545 122.224 118.700 -0.035 0.000 2.416 127 N HA 0.089 4.826 4.740 -0.005 0.000 0.246 127 N C -0.388 175.129 175.510 0.011 0.000 1.260 127 N CA -0.131 52.911 53.050 -0.014 0.000 0.897 127 N CB 0.276 38.758 38.487 -0.008 0.000 1.110 127 N HN 0.700 nan 8.380 nan 0.000 0.439 128 D N -0.075 120.332 120.400 0.012 0.000 2.488 128 D HA 0.196 4.833 4.640 -0.005 0.000 0.238 128 D C 1.222 177.550 176.300 0.048 0.000 1.138 128 D CA 1.519 55.536 54.000 0.028 0.000 0.873 128 D CB 0.069 40.882 40.800 0.020 0.000 1.183 128 D HN 0.689 nan 8.370 nan 0.000 0.458 129 G N 2.546 111.389 108.800 0.073 0.000 2.205 129 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.261 129 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.261 129 G C 0.614 175.576 174.900 0.103 0.000 0.980 129 G CA 0.434 45.586 45.100 0.086 0.000 0.632 129 G HN 0.730 nan 8.290 nan 0.000 0.533 130 T N 1.729 116.350 114.554 0.111 0.000 2.831 130 T HA 0.324 4.671 4.350 -0.005 0.000 0.291 130 T C 1.073 175.903 174.700 0.217 0.000 0.981 130 T CA 0.953 63.126 62.100 0.121 0.000 1.174 130 T CB 0.225 69.141 68.868 0.081 0.000 0.929 130 T HN 0.571 nan 8.240 nan 0.000 0.532 131 N N 2.063 120.864 118.700 0.170 0.000 2.708 131 N HA -0.241 4.496 4.740 -0.005 0.000 0.251 131 N C 1.138 176.712 175.510 0.107 0.000 1.123 131 N CA 1.816 54.981 53.050 0.191 0.000 0.739 131 N CB -1.361 37.302 38.487 0.293 0.000 1.113 131 N HN 1.158 nan 8.380 nan 0.000 0.561 132 G N -2.698 106.145 108.800 0.072 0.000 2.199 132 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.254 132 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.254 132 G C -0.073 174.792 174.900 -0.059 0.000 0.982 132 G CA 0.294 45.389 45.100 -0.008 0.000 0.632 132 G HN 0.441 nan 8.290 nan 0.000 0.529 133 Y N 1.910 122.224 120.300 0.024 0.000 2.402 133 Y HA 0.447 4.995 4.550 -0.004 0.000 0.333 133 Y C -1.656 174.214 175.900 -0.051 0.000 1.076 133 Y CA -1.914 56.170 58.100 -0.026 0.000 1.299 133 Y CB 0.688 39.149 38.460 0.000 0.000 1.197 133 Y HN 0.013 nan 8.280 nan 0.000 0.517 134 P HA 0.210 nan 4.420 nan 0.000 0.268 134 P C 0.228 177.536 177.300 0.012 0.000 1.205 134 P CA 0.222 63.300 63.100 -0.035 0.000 0.771 134 P CB 1.123 32.715 31.700 -0.179 0.000 0.858 135 G N 1.573 110.379 108.800 0.010 0.000 2.677 135 G HA2 0.492 4.449 3.960 -0.005 0.000 0.283 135 G HA3 0.492 4.449 3.960 -0.005 0.000 0.283 135 G C -1.320 173.573 174.900 -0.012 0.000 1.221 135 G CA -0.876 44.220 45.100 -0.006 0.000 0.851 135 G HN 0.500 nan 8.290 nan 0.000 0.504 136 K N -0.700 119.688 120.400 -0.021 0.000 2.090 136 K HA 0.736 5.053 4.320 -0.005 0.000 0.250 136 K C -0.590 175.972 176.600 -0.063 0.000 1.004 136 K CA -0.459 55.808 56.287 -0.034 0.000 0.919 136 K CB 1.654 34.133 32.500 -0.035 0.000 1.045 136 K HN 0.317 nan 8.250 nan 0.000 0.471 137 I N 1.395 121.914 120.570 -0.085 0.000 2.382 137 I HA 0.170 4.337 4.170 -0.005 0.000 0.286 137 I C -0.596 175.440 176.117 -0.135 0.000 1.002 137 I CA -0.759 60.454 61.300 -0.146 0.000 1.135 137 I CB 1.743 39.630 38.000 -0.188 0.000 1.288 137 I HN 0.621 nan 8.210 nan 0.000 0.448 138 E N 7.621 127.745 120.200 -0.127 0.000 2.130 138 E HA 0.477 4.824 4.350 -0.005 0.000 0.284 138 E C -0.848 175.703 176.600 -0.081 0.000 1.018 138 E CA -0.326 56.022 56.400 -0.087 0.000 0.817 138 E CB 1.354 31.022 29.700 -0.053 0.000 1.078 138 E HN 0.481 nan 8.360 nan 0.000 0.396 139 M N 1.695 121.273 119.600 -0.037 0.000 2.598 139 M HA 0.383 4.860 4.480 -0.005 0.000 0.317 139 M C -0.291 176.140 176.300 0.218 0.000 1.179 139 M CA -0.770 54.582 55.300 0.086 0.000 0.936 139 M CB 2.173 34.897 32.600 0.206 0.000 1.713 139 M HN 0.406 nan 8.290 nan 0.000 0.460 140 S N 0.976 116.851 115.700 0.292 0.000 2.540 140 S HA 0.810 5.277 4.470 -0.005 0.000 0.275 140 S C -1.364 173.397 174.600 0.269 0.000 1.123 140 S CA -0.777 57.618 58.200 0.326 0.000 0.907 140 S CB 1.765 65.084 63.200 0.198 0.000 1.081 140 S HN 0.477 nan 8.310 nan 0.000 0.476 141 V N 2.845 122.888 119.914 0.216 0.000 2.483 141 V HA 0.567 4.684 4.120 -0.005 0.000 0.297 141 V C -0.361 175.664 176.094 -0.115 0.000 1.027 141 V CA -0.429 61.807 62.300 -0.107 0.000 0.855 141 V CB 1.848 33.475 31.823 -0.327 0.000 0.995 141 V HN 1.040 nan 8.190 nan 0.000 0.424 142 T N 4.567 118.991 114.554 -0.218 0.000 2.758 142 T HA 0.475 4.822 4.350 -0.005 0.000 0.285 142 T C -0.513 174.024 174.700 -0.272 0.000 0.981 142 T CA -0.374 61.638 62.100 -0.147 0.000 0.965 142 T CB 0.278 69.134 68.868 -0.019 0.000 0.927 142 T HN 0.559 nan 8.240 nan 0.000 0.448 143 H N 2.204 121.196 119.070 -0.130 0.000 2.476 143 H HA 0.574 5.127 4.556 -0.005 0.000 0.328 143 H C 0.070 175.319 175.328 -0.133 0.000 1.073 143 H CA -0.399 55.538 56.048 -0.185 0.000 1.229 143 H CB 1.530 30.816 29.762 -0.794 0.000 1.432 143 H HN 0.716 nan 8.280 nan 0.000 0.477 144 S N 3.068 118.906 115.700 0.229 0.000 2.570 144 S HA 0.620 5.087 4.470 -0.005 0.000 0.286 144 S C -1.177 173.686 174.600 0.439 0.000 1.099 144 S CA -0.851 57.484 58.200 0.224 0.000 0.913 144 S CB 2.322 65.593 63.200 0.119 0.000 1.085 144 S HN 0.327 nan 8.310 nan 0.000 0.480 145 F N 2.321 122.368 119.950 0.162 0.000 2.556 145 F HA 0.652 5.176 4.527 -0.005 0.000 0.314 145 F C -1.177 174.687 175.800 0.106 0.000 1.106 145 F CA -1.023 57.072 58.000 0.158 0.000 0.911 145 F CB 1.918 40.991 39.000 0.121 0.000 1.190 145 F HN 0.940 nan 8.300 nan 0.000 0.448 146 D N 2.005 122.148 120.400 -0.428 0.000 2.553 146 D HA 0.262 4.899 4.640 -0.005 0.000 0.249 146 D C 0.062 176.055 176.300 -0.512 0.000 1.062 146 D CA -0.498 53.294 54.000 -0.348 0.000 1.085 146 D CB 0.706 41.415 40.800 -0.151 0.000 1.350 146 D HN 0.301 nan 8.370 nan 0.000 0.575 147 D N -0.828 119.418 120.400 -0.257 0.000 2.309 147 D HA -0.074 4.563 4.640 -0.005 0.000 0.212 147 D C 0.254 176.455 176.300 -0.164 0.000 0.968 147 D CA 0.819 54.706 54.000 -0.188 0.000 0.882 147 D CB 0.010 40.754 40.800 -0.095 0.000 0.918 147 D HN 0.399 nan 8.370 nan 0.000 0.503 148 D N 0.441 120.741 120.400 -0.167 0.000 2.325 148 D HA -0.006 4.631 4.640 -0.005 0.000 0.225 148 D C 0.052 176.293 176.300 -0.099 0.000 1.096 148 D CA -0.035 53.907 54.000 -0.096 0.000 0.844 148 D CB 0.205 40.974 40.800 -0.052 0.000 0.925 148 D HN 0.042 nan 8.370 nan 0.000 0.513 149 N N 1.127 119.702 118.700 -0.207 0.000 2.747 149 N HA -0.168 4.569 4.740 -0.005 0.000 0.249 149 N C -0.533 175.144 175.510 0.278 0.000 1.107 149 N CA 0.740 53.797 53.050 0.013 0.000 0.707 149 N CB -1.254 37.320 38.487 0.145 0.000 1.054 149 N HN 0.386 nan 8.380 nan 0.000 0.555 150 K N 0.027 120.497 120.400 0.117 0.000 2.235 150 K HA 0.303 4.620 4.320 -0.005 0.000 0.266 150 K C -0.285 176.620 176.600 0.507 0.000 0.980 150 K CA -0.645 55.811 56.287 0.282 0.000 0.849 150 K CB 1.162 33.719 32.500 0.095 0.000 1.098 150 K HN 0.169 nan 8.250 nan 0.000 0.445 151 W N 5.856 127.378 121.300 0.370 0.000 2.294 151 W HA 0.327 4.984 4.660 -0.005 0.000 0.314 151 W C -0.954 175.710 176.519 0.242 0.000 1.044 151 W CA -1.186 56.324 57.345 0.275 0.000 1.284 151 W CB 0.553 29.916 29.460 -0.162 0.000 1.231 151 W HN 0.387 nan 8.180 nan 0.000 0.419 152 K N 6.754 127.263 120.400 0.181 0.000 2.207 152 K HA 0.652 4.969 4.320 -0.005 0.000 0.255 152 K C -1.250 175.299 176.600 -0.086 0.000 0.941 152 K CA -0.652 55.600 56.287 -0.059 0.000 0.825 152 K CB 1.113 33.614 32.500 0.002 0.000 1.119 152 K HN 0.563 nan 8.250 nan 0.000 0.430 153 I N 3.385 123.828 120.570 -0.212 0.000 2.418 153 I HA 0.231 4.398 4.170 -0.005 0.000 0.287 153 I C -0.981 175.005 176.117 -0.219 0.000 1.008 153 I CA -0.921 60.201 61.300 -0.296 0.000 1.104 153 I CB 1.511 39.297 38.000 -0.356 0.000 1.264 153 I HN 0.638 nan 8.210 nan 0.000 0.438 154 H N 6.068 124.914 119.070 -0.374 0.000 2.646 154 H HA 0.505 5.058 4.556 -0.005 0.000 0.328 154 H C -1.668 173.519 175.328 -0.234 0.000 0.998 154 H CA -0.504 55.424 56.048 -0.199 0.000 1.225 154 H CB 0.842 30.545 29.762 -0.099 0.000 1.457 154 H HN 0.348 nan 8.280 nan 0.000 0.505 155 Y N 2.628 122.691 120.300 -0.395 0.000 2.361 155 Y HA 0.423 4.970 4.550 -0.005 0.000 0.332 155 Y C 0.272 176.042 175.900 -0.218 0.000 1.101 155 Y CA -0.535 57.483 58.100 -0.137 0.000 1.137 155 Y CB 1.461 40.036 38.460 0.191 0.000 1.207 155 Y HN 0.591 nan 8.280 nan 0.000 0.463 156 E N 1.297 121.599 120.200 0.170 0.000 2.308 156 E HA 0.826 5.173 4.350 -0.005 0.000 0.275 156 E C -1.538 175.173 176.600 0.185 0.000 0.890 156 E CA -0.949 55.546 56.400 0.157 0.000 0.754 156 E CB 2.288 32.032 29.700 0.073 0.000 1.207 156 E HN 0.696 nan 8.360 nan 0.000 0.426 157 A N 2.987 125.874 122.820 0.112 0.000 2.589 157 A HA 0.768 5.084 4.320 -0.005 0.000 0.296 157 A C -1.583 175.913 177.584 -0.147 0.000 1.062 157 A CA -0.508 51.429 52.037 -0.168 0.000 0.686 157 A CB 1.073 19.586 19.000 -0.812 0.000 1.282 157 A HN 0.508 nan 8.150 nan 0.000 0.404 158 I N 0.951 121.412 120.570 -0.183 0.000 2.607 158 I HA 0.479 4.646 4.170 -0.005 0.000 0.290 158 I C -0.135 175.892 176.117 -0.150 0.000 1.129 158 I CA -0.473 60.753 61.300 -0.125 0.000 1.042 158 I CB 2.347 40.312 38.000 -0.059 0.000 1.242 158 I HN 0.570 nan 8.210 nan 0.000 0.421 159 S N 2.694 118.317 115.700 -0.128 0.000 2.537 159 S HA 0.344 4.811 4.470 -0.005 0.000 0.301 159 S C 0.182 174.746 174.600 -0.059 0.000 1.092 159 S CA -0.505 57.632 58.200 -0.105 0.000 1.048 159 S CB 1.488 64.621 63.200 -0.111 0.000 1.053 159 S HN 0.592 nan 8.310 nan 0.000 0.501 160 D N 2.290 122.662 120.400 -0.046 0.000 2.317 160 D HA 0.206 4.843 4.640 -0.005 0.000 0.211 160 D C -0.015 176.274 176.300 -0.019 0.000 0.966 160 D CA 1.096 55.080 54.000 -0.027 0.000 0.876 160 D CB 0.275 41.063 40.800 -0.020 0.000 0.927 160 D HN 0.435 nan 8.370 nan 0.000 0.519 161 K N 0.301 120.687 120.400 -0.024 0.000 2.477 161 K HA 0.230 4.546 4.320 -0.005 0.000 0.255 161 K C -1.231 175.353 176.600 -0.027 0.000 0.952 161 K CA -0.883 55.394 56.287 -0.017 0.000 0.826 161 K CB 2.012 34.505 32.500 -0.012 0.000 1.331 161 K HN -0.249 nan 8.250 nan 0.000 0.437 162 D N 1.434 121.822 120.400 -0.020 0.000 2.450 162 D HA 0.072 4.709 4.640 -0.005 0.000 0.247 162 D C 0.060 176.324 176.300 -0.061 0.000 1.162 162 D CA 0.903 54.889 54.000 -0.024 0.000 0.879 162 D CB 1.166 41.962 40.800 -0.006 0.000 1.163 162 D HN 0.384 nan 8.370 nan 0.000 0.472 163 T N 0.023 114.552 114.554 -0.042 0.000 2.587 163 T HA 0.606 4.953 4.350 -0.005 0.000 0.282 163 T C -1.410 173.302 174.700 0.021 0.000 1.018 163 T CA -0.519 61.554 62.100 -0.044 0.000 1.120 163 T CB 0.747 69.613 68.868 -0.003 0.000 1.538 163 T HN 0.137 nan 8.240 nan 0.000 0.480 164 V N 0.208 120.182 119.914 0.100 0.000 2.769 164 V HA 0.966 5.083 4.120 -0.005 0.000 0.312 164 V C -1.431 174.790 176.094 0.212 0.000 1.061 164 V CA -0.824 61.556 62.300 0.134 0.000 0.931 164 V CB 1.535 33.431 31.823 0.121 0.000 1.010 164 V HN 0.772 nan 8.190 nan 0.000 0.433 165 F N 3.262 123.159 119.950 -0.088 0.000 2.623 165 F HA 0.711 5.234 4.527 -0.006 0.000 0.323 165 F C -0.624 175.010 175.800 -0.277 0.000 1.158 165 F CA -0.353 57.498 58.000 -0.247 0.000 1.030 165 F CB 2.094 40.854 39.000 -0.400 0.000 1.280 165 F HN 0.812 nan 8.300 nan 0.000 0.474 166 N N 6.225 124.553 118.700 -0.619 0.000 2.926 166 N HA 0.269 5.006 4.740 -0.005 0.000 0.201 166 N C -3.280 171.944 175.510 -0.478 0.000 1.419 166 N CA -1.045 51.773 53.050 -0.387 0.000 0.838 166 N CB 1.436 39.839 38.487 -0.141 0.000 1.534 166 N HN 0.137 nan 8.380 nan 0.000 0.569 167 P HA 0.391 nan 4.420 nan 0.000 0.279 167 P C -0.371 176.649 177.300 -0.468 0.000 1.282 167 P CA -0.091 62.652 63.100 -0.595 0.000 0.788 167 P CB 1.573 32.843 31.700 -0.716 0.000 1.139 168 T N -2.360 112.019 114.554 -0.291 0.000 2.739 168 T HA 0.616 4.963 4.350 -0.005 0.000 0.303 168 T C -1.229 173.519 174.700 0.080 0.000 1.389 168 T CA -0.608 61.402 62.100 -0.151 0.000 1.001 168 T CB 0.737 69.556 68.868 -0.082 0.000 1.436 168 T HN 0.482 nan 8.240 nan 0.000 0.500 169 G N 0.601 109.518 108.800 0.196 0.000 2.417 169 G HA2 0.458 4.415 3.960 -0.005 0.000 0.320 169 G HA3 0.458 4.415 3.960 -0.005 0.000 0.320 169 G C -0.205 174.787 174.900 0.153 0.000 1.204 169 G CA -0.195 45.066 45.100 0.269 0.000 0.923 169 G HN 0.755 nan 8.290 nan 0.000 0.466 170 H N 2.971 122.079 119.070 0.063 0.000 2.605 170 H HA 0.183 4.736 4.556 -0.005 0.000 0.308 170 H C 0.809 176.092 175.328 -0.075 0.000 1.080 170 H CA -0.146 55.879 56.048 -0.038 0.000 1.119 170 H CB 0.432 30.165 29.762 -0.048 0.000 1.479 170 H HN 0.294 nan 8.280 nan 0.000 0.537 171 V N 1.210 121.122 119.914 -0.002 0.000 2.963 171 V HA 0.003 4.120 4.120 -0.005 0.000 0.306 171 V C -0.759 175.158 176.094 -0.296 0.000 1.077 171 V CA 0.104 62.344 62.300 -0.100 0.000 1.124 171 V CB 0.560 32.281 31.823 -0.170 0.000 0.987 171 V HN 0.241 nan 8.190 nan 0.000 0.487 172 Y N 5.452 125.633 120.300 -0.198 0.000 2.341 172 Y HA 0.555 5.102 4.550 -0.005 0.000 0.338 172 Y C -0.177 175.551 175.900 -0.286 0.000 0.965 172 Y CA -0.340 57.663 58.100 -0.162 0.000 1.108 172 Y CB 1.586 39.992 38.460 -0.089 0.000 1.180 172 Y HN 0.565 nan 8.280 nan 0.000 0.458 173 F N 2.408 122.454 119.950 0.161 0.000 2.399 173 F HA 0.436 4.960 4.527 -0.005 0.000 0.328 173 F C 0.232 176.085 175.800 0.087 0.000 1.084 173 F CA -0.617 57.475 58.000 0.152 0.000 1.053 173 F CB 1.305 40.444 39.000 0.230 0.000 1.209 173 F HN 0.429 nan 8.300 nan 0.000 0.502 174 N N 2.962 121.848 118.700 0.310 0.000 2.747 174 N HA 0.147 4.884 4.740 -0.005 0.000 0.262 174 N C -0.253 175.455 175.510 0.330 0.000 1.261 174 N CA -0.155 53.032 53.050 0.228 0.000 0.809 174 N CB 0.661 39.179 38.487 0.051 0.000 1.450 174 N HN 0.626 nan 8.380 nan 0.000 0.560 175 L N 1.150 122.735 121.223 0.603 0.000 2.549 175 L HA 0.020 4.357 4.340 -0.005 0.000 0.229 175 L C 1.464 178.393 176.870 0.099 0.000 1.158 175 L CA 0.405 55.359 54.840 0.191 0.000 0.842 175 L CB -0.208 41.776 42.059 -0.124 0.000 0.952 175 L HN 0.391 nan 8.230 nan 0.000 0.452 176 N N 0.930 119.756 118.700 0.210 0.000 2.396 176 N HA -0.067 4.670 4.740 -0.005 0.000 0.180 176 N C 1.644 177.222 175.510 0.114 0.000 1.028 176 N CA 1.138 54.273 53.050 0.142 0.000 0.893 176 N CB 0.179 38.767 38.487 0.168 0.000 0.967 176 N HN 0.443 nan 8.380 nan 0.000 0.440 177 G N 0.973 109.854 108.800 0.134 0.000 2.155 177 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.257 177 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.257 177 G C -0.341 174.670 174.900 0.184 0.000 0.983 177 G CA 0.541 45.741 45.100 0.167 0.000 0.676 177 G HN 0.460 nan 8.290 nan 0.000 0.528 178 D N -0.863 119.611 120.400 0.123 0.000 2.736 178 D HA 0.649 5.286 4.640 -0.005 0.000 0.243 178 D C 1.064 177.391 176.300 0.044 0.000 1.304 178 D CA 0.297 54.358 54.000 0.101 0.000 0.934 178 D CB 1.028 41.886 40.800 0.097 0.000 1.382 178 D HN 0.383 nan 8.370 nan 0.000 0.571 179 A N 2.537 125.358 122.820 0.002 0.000 2.070 179 A HA -0.120 4.197 4.320 -0.005 0.000 0.220 179 A C 1.775 179.351 177.584 -0.013 0.000 1.159 179 A CA 1.776 53.769 52.037 -0.074 0.000 0.656 179 A CB -0.293 18.632 19.000 -0.124 0.000 0.800 179 A HN 0.537 nan 8.150 nan 0.000 0.453 180 S N -0.782 114.936 115.700 0.030 0.000 2.603 180 S HA 0.112 4.579 4.470 -0.005 0.000 0.220 180 S C 0.216 174.837 174.600 0.036 0.000 0.967 180 S CA -0.094 58.128 58.200 0.036 0.000 0.920 180 S CB -0.138 63.090 63.200 0.047 0.000 0.773 180 S HN 0.575 nan 8.310 nan 0.000 0.529 181 E N 2.123 122.346 120.200 0.038 0.000 2.145 181 E HA 0.370 4.717 4.350 -0.005 0.000 0.270 181 E C -0.641 175.981 176.600 0.036 0.000 0.906 181 E CA -0.460 55.972 56.400 0.053 0.000 0.761 181 E CB 1.734 31.481 29.700 0.079 0.000 1.116 181 E HN 0.353 nan 8.360 nan 0.000 0.408 182 S N 1.740 117.460 115.700 0.033 0.000 2.572 182 S HA 0.003 4.470 4.470 -0.005 0.000 0.279 182 S C 1.074 175.686 174.600 0.019 0.000 1.341 182 S CA -0.632 57.573 58.200 0.009 0.000 1.043 182 S CB 0.931 64.142 63.200 0.017 0.000 0.887 182 S HN 0.447 nan 8.310 nan 0.000 0.516 183 V N 2.051 121.932 119.914 -0.055 0.000 3.636 183 V HA 0.150 4.267 4.120 -0.005 0.000 0.279 183 V C 1.689 177.786 176.094 0.004 0.000 1.263 183 V CA 1.031 63.171 62.300 -0.267 0.000 1.182 183 V CB -1.614 29.852 31.823 -0.595 0.000 0.955 183 V HN 0.989 nan 8.190 nan 0.000 0.443 184 E N 2.664 122.972 120.200 0.180 0.000 2.333 184 E HA -0.249 4.098 4.350 -0.005 0.000 0.198 184 E C 1.529 178.028 176.600 -0.168 0.000 1.007 184 E CA 1.427 57.938 56.400 0.185 0.000 0.845 184 E CB -0.530 29.363 29.700 0.322 0.000 0.766 184 E HN 0.765 nan 8.360 nan 0.000 0.507 185 N N 0.464 119.054 118.700 -0.183 0.000 2.398 185 N HA -0.055 4.682 4.740 -0.005 0.000 0.188 185 N C -0.455 175.078 175.510 0.039 0.000 1.122 185 N CA 0.153 52.952 53.050 -0.419 0.000 0.866 185 N CB -0.268 38.110 38.487 -0.181 0.000 0.970 185 N HN 0.170 nan 8.380 nan 0.000 0.462 186 H N -0.165 118.859 119.070 -0.077 0.000 2.505 186 H HA 0.637 5.190 4.556 -0.005 0.000 0.351 186 H C 0.617 175.936 175.328 -0.015 0.000 1.151 186 H CA -0.463 55.569 56.048 -0.027 0.000 1.339 186 H CB 1.065 30.792 29.762 -0.059 0.000 1.483 186 H HN 0.223 nan 8.280 nan 0.000 0.558 187 G N 1.003 109.843 108.800 0.067 0.000 2.356 187 G HA2 0.471 4.428 3.960 -0.005 0.000 0.322 187 G HA3 0.471 4.428 3.960 -0.005 0.000 0.322 187 G C -1.256 173.617 174.900 -0.045 0.000 1.125 187 G CA -0.427 44.711 45.100 0.063 0.000 0.885 187 G HN 0.483 nan 8.290 nan 0.000 0.467 188 L N 1.778 122.981 121.223 -0.034 0.000 2.385 188 L HA 0.826 5.163 4.340 -0.005 0.000 0.273 188 L C -0.155 176.697 176.870 -0.031 0.000 0.990 188 L CA -1.014 53.738 54.840 -0.146 0.000 0.821 188 L CB 1.997 43.756 42.059 -0.501 0.000 1.279 188 L HN 0.722 nan 8.230 nan 0.000 0.412 189 R N 4.548 125.000 120.500 -0.081 0.000 2.534 189 R HA 0.846 5.183 4.340 -0.005 0.000 0.301 189 R C -2.083 174.164 176.300 -0.089 0.000 0.961 189 R CA -0.771 55.309 56.100 -0.033 0.000 0.871 189 R CB 1.733 32.008 30.300 -0.041 0.000 1.170 189 R HN 0.634 nan 8.270 nan 0.000 0.446 190 L N 3.037 124.241 121.223 -0.031 0.000 2.516 190 L HA 0.575 4.912 4.340 -0.005 0.000 0.267 190 L C -0.896 175.964 176.870 -0.017 0.000 0.957 190 L CA -0.240 54.560 54.840 -0.068 0.000 0.860 190 L CB 2.306 44.284 42.059 -0.135 0.000 1.265 190 L HN 0.938 nan 8.230 nan 0.000 0.403 191 A N 4.508 127.307 122.820 -0.035 0.000 3.051 191 A HA 0.716 5.033 4.320 -0.005 0.000 0.257 191 A C 0.284 177.888 177.584 0.034 0.000 1.785 191 A CA 0.506 52.538 52.037 -0.008 0.000 1.420 191 A CB -1.052 17.928 19.000 -0.033 0.000 1.063 191 A HN 1.055 nan 8.150 nan 0.000 0.630 192 A N -0.372 122.491 122.820 0.071 0.000 2.408 192 A HA 0.631 4.948 4.320 -0.005 0.000 0.295 192 A C 0.611 178.280 177.584 0.142 0.000 1.040 192 A CA -0.228 51.890 52.037 0.135 0.000 0.707 192 A CB 1.033 20.175 19.000 0.237 0.000 1.235 192 A HN 0.338 nan 8.150 nan 0.000 0.418 193 S N 0.796 116.565 115.700 0.115 0.000 2.517 193 S HA 0.178 4.645 4.470 -0.005 0.000 0.214 193 S C 0.718 175.379 174.600 0.101 0.000 0.991 193 S CA 0.351 58.602 58.200 0.085 0.000 0.906 193 S CB 0.088 63.320 63.200 0.055 0.000 0.789 193 S HN 0.739 nan 8.310 nan 0.000 0.513 194 R N 0.230 120.816 120.500 0.144 0.000 2.808 194 R HA 0.681 5.018 4.340 -0.005 0.000 0.272 194 R C -1.085 175.348 176.300 0.221 0.000 0.995 194 R CA -0.827 55.369 56.100 0.159 0.000 0.917 194 R CB 1.719 32.087 30.300 0.113 0.000 1.217 194 R HN 0.307 nan 8.270 nan 0.000 0.471 195 F N -1.704 118.179 119.950 -0.112 0.000 2.664 195 F HA 0.738 5.262 4.527 -0.004 0.000 0.317 195 F C -1.404 174.286 175.800 -0.182 0.000 1.108 195 F CA -1.445 56.384 58.000 -0.286 0.000 0.957 195 F CB 1.515 40.086 39.000 -0.715 0.000 1.365 195 F HN 0.119 nan 8.300 nan 0.000 0.475 196 V N 3.204 122.770 119.914 -0.580 0.000 2.311 196 V HA 0.384 4.501 4.120 -0.005 0.000 0.275 196 V C -2.258 173.387 176.094 -0.747 0.000 1.022 196 V CA -1.787 60.197 62.300 -0.527 0.000 0.830 196 V CB 0.739 32.410 31.823 -0.254 0.000 1.012 196 V HN 0.527 nan 8.190 nan 0.000 0.452 197 P HA 0.361 nan 4.420 nan 0.000 0.277 197 P C -0.690 176.483 177.300 -0.211 0.000 1.240 197 P CA -0.307 62.487 63.100 -0.511 0.000 0.798 197 P CB 0.986 32.488 31.700 -0.330 0.000 0.979 198 L N 1.858 123.026 121.223 -0.091 0.000 2.343 198 L HA 0.353 4.690 4.340 -0.005 0.000 0.275 198 L C 2.017 178.860 176.870 -0.045 0.000 1.056 198 L CA -0.664 54.123 54.840 -0.087 0.000 0.804 198 L CB 0.976 42.966 42.059 -0.114 0.000 1.203 198 L HN 0.443 nan 8.230 nan 0.000 0.440 199 K N 0.718 121.088 120.400 -0.050 0.000 2.026 199 K HA -0.142 4.175 4.320 -0.005 0.000 0.208 199 K C -0.182 176.411 176.600 -0.012 0.000 1.048 199 K CA 1.960 58.229 56.287 -0.030 0.000 0.929 199 K CB 0.269 32.749 32.500 -0.033 0.000 0.713 199 K HN 0.931 nan 8.250 nan 0.000 0.439 200 D N -3.675 116.717 120.400 -0.014 0.000 3.010 200 D HA -0.158 4.479 4.640 -0.005 0.000 0.353 200 D C 0.163 176.460 176.300 -0.006 0.000 1.415 200 D CA -0.535 53.465 54.000 -0.000 0.000 0.864 200 D CB -0.061 40.738 40.800 -0.001 0.000 1.445 200 D HN 0.027 nan 8.370 nan 0.000 0.516 201 Q N -0.236 119.566 119.800 0.004 0.000 2.308 201 Q HA -0.185 4.152 4.340 -0.005 0.000 0.209 201 Q C 1.048 177.041 176.000 -0.012 0.000 0.985 201 Q CA 2.380 58.185 55.803 0.005 0.000 0.881 201 Q CB -0.658 28.090 28.738 0.017 0.000 0.917 201 Q HN 0.630 nan 8.270 nan 0.000 0.443 202 T N -2.733 111.809 114.554 -0.021 0.000 3.085 202 T HA 0.009 4.356 4.350 -0.005 0.000 0.263 202 T C 0.225 174.891 174.700 -0.057 0.000 1.127 202 T CA 0.762 62.843 62.100 -0.032 0.000 1.103 202 T CB -0.136 68.715 68.868 -0.029 0.000 0.921 202 T HN 0.639 nan 8.240 nan 0.000 0.510 203 E N 0.412 120.574 120.200 -0.063 0.000 3.628 203 E HA -0.175 4.172 4.350 -0.005 0.000 0.309 203 E C 0.218 176.752 176.600 -0.111 0.000 0.839 203 E CA 0.579 56.919 56.400 -0.100 0.000 1.123 203 E CB -2.368 27.255 29.700 -0.128 0.000 1.568 203 E HN 0.901 nan 8.360 nan 0.000 0.440 204 I N -1.639 118.880 120.570 -0.085 0.000 2.823 204 I HA 0.314 4.481 4.170 -0.005 0.000 0.290 204 I C 1.237 177.303 176.117 -0.085 0.000 1.091 204 I CA -1.174 60.077 61.300 -0.082 0.000 1.365 204 I CB 0.574 38.538 38.000 -0.061 0.000 1.427 204 I HN -0.108 nan 8.210 nan 0.000 0.583 205 V N 2.287 122.149 119.914 -0.086 0.000 2.740 205 V HA 0.168 4.285 4.120 -0.005 0.000 0.303 205 V C 1.456 177.504 176.094 -0.076 0.000 1.054 205 V CA -0.171 62.073 62.300 -0.093 0.000 1.106 205 V CB 0.807 32.574 31.823 -0.093 0.000 0.957 205 V HN 1.002 nan 8.190 nan 0.000 0.486 206 R N 2.866 123.315 120.500 -0.085 0.000 2.075 206 R HA 0.146 4.483 4.340 -0.005 0.000 0.232 206 R C 1.662 177.931 176.300 -0.053 0.000 1.126 206 R CA 1.819 57.880 56.100 -0.064 0.000 0.963 206 R CB -0.292 29.967 30.300 -0.067 0.000 0.858 206 R HN 1.364 nan 8.270 nan 0.000 0.435 207 G N -0.137 108.626 108.800 -0.061 0.000 2.421 207 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.188 207 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.188 207 G C -0.661 174.212 174.900 -0.044 0.000 1.001 207 G CA 0.066 45.138 45.100 -0.045 0.000 0.693 207 G HN 0.536 nan 8.290 nan 0.000 0.479 208 D N 0.256 120.623 120.400 -0.055 0.000 2.414 208 D HA 0.690 5.327 4.640 -0.005 0.000 0.241 208 D C -0.277 175.982 176.300 -0.068 0.000 1.008 208 D CA -0.915 53.058 54.000 -0.046 0.000 1.001 208 D CB 1.769 42.552 40.800 -0.029 0.000 1.277 208 D HN 0.243 nan 8.370 nan 0.000 0.538 209 I N 0.083 120.629 120.570 -0.040 0.000 2.433 209 I HA 0.362 4.529 4.170 -0.005 0.000 0.292 209 I C -0.609 175.517 176.117 0.016 0.000 1.001 209 I CA -1.013 60.268 61.300 -0.031 0.000 1.119 209 I CB 2.133 40.127 38.000 -0.010 0.000 1.289 209 I HN 0.093 nan 8.210 nan 0.000 0.438 210 V N 4.489 124.445 119.914 0.070 0.000 2.735 210 V HA 0.275 4.392 4.120 -0.005 0.000 0.310 210 V C -0.341 175.861 176.094 0.180 0.000 1.061 210 V CA -0.793 61.591 62.300 0.141 0.000 0.913 210 V CB 2.187 34.142 31.823 0.219 0.000 1.005 210 V HN 0.692 nan 8.190 nan 0.000 0.428 211 D N 3.509 123.969 120.400 0.101 0.000 2.348 211 D HA 0.221 4.858 4.640 -0.005 0.000 0.253 211 D C 0.600 176.914 176.300 0.024 0.000 1.161 211 D CA -0.130 53.908 54.000 0.063 0.000 0.876 211 D CB 1.331 42.153 40.800 0.036 0.000 1.160 211 D HN 0.632 nan 8.370 nan 0.000 0.459 212 I N 0.303 120.865 120.570 -0.015 0.000 3.974 212 I HA 0.221 4.388 4.170 -0.005 0.000 0.334 212 I C 0.491 176.554 176.117 -0.090 0.000 1.437 212 I CA -0.753 60.480 61.300 -0.112 0.000 1.113 212 I CB 0.085 37.930 38.000 -0.259 0.000 1.063 212 I HN -0.072 nan 8.210 nan 0.000 0.400 213 K N 3.175 123.547 120.400 -0.046 0.000 2.524 213 K HA 0.033 4.350 4.320 -0.005 0.000 0.279 213 K C 0.191 176.750 176.600 -0.069 0.000 0.993 213 K CA 0.365 56.623 56.287 -0.050 0.000 1.030 213 K CB 0.025 32.509 32.500 -0.027 0.000 0.891 213 K HN 0.357 nan 8.250 nan 0.000 0.488 214 N N -0.255 118.392 118.700 -0.088 0.000 2.828 214 N HA -0.176 4.561 4.740 -0.005 0.000 0.248 214 N C 0.104 175.547 175.510 -0.111 0.000 1.044 214 N CA 1.731 54.724 53.050 -0.094 0.000 0.851 214 N CB -1.669 36.779 38.487 -0.065 0.000 1.136 214 N HN 0.852 nan 8.380 nan 0.000 0.572 215 T N -3.361 111.110 114.554 -0.138 0.000 2.893 215 T HA 0.372 4.718 4.350 -0.005 0.000 0.279 215 T C 0.817 175.393 174.700 -0.205 0.000 0.991 215 T CA -0.512 61.500 62.100 -0.148 0.000 0.950 215 T CB 1.423 70.195 68.868 -0.159 0.000 1.223 215 T HN -0.198 nan 8.240 nan 0.000 0.585 216 D N -0.115 120.170 120.400 -0.192 0.000 2.371 216 D HA 0.062 4.699 4.640 -0.005 0.000 0.221 216 D C 1.455 177.560 176.300 -0.325 0.000 0.986 216 D CA 0.544 54.402 54.000 -0.237 0.000 0.899 216 D CB -0.027 40.688 40.800 -0.142 0.000 0.902 216 D HN 0.412 nan 8.370 nan 0.000 0.530 217 L N 0.236 121.296 121.223 -0.271 0.000 2.628 217 L HA 0.103 4.440 4.340 -0.005 0.000 0.229 217 L C 0.577 177.340 176.870 -0.179 0.000 1.137 217 L CA -0.151 54.596 54.840 -0.156 0.000 0.909 217 L CB 0.320 42.273 42.059 -0.175 0.000 1.137 217 L HN -0.244 nan 8.230 nan 0.000 0.470 218 D N 0.195 120.372 120.400 -0.372 0.000 2.365 218 D HA 0.071 4.708 4.640 -0.005 0.000 0.237 218 D C 0.008 176.031 176.300 -0.461 0.000 1.190 218 D CA -0.068 53.768 54.000 -0.274 0.000 0.867 218 D CB 0.553 41.226 40.800 -0.211 0.000 1.050 218 D HN 0.009 nan 8.370 nan 0.000 0.491 219 F N 2.424 122.309 119.950 -0.108 0.000 2.708 219 F HA 0.287 4.810 4.527 -0.005 0.000 0.300 219 F C 1.958 177.701 175.800 -0.094 0.000 1.118 219 F CA -0.495 57.434 58.000 -0.119 0.000 1.307 219 F CB 0.368 39.267 39.000 -0.168 0.000 0.986 219 F HN 0.206 nan 8.300 nan 0.000 0.522 220 R N 0.092 120.614 120.500 0.037 0.000 2.105 220 R HA -0.108 4.229 4.340 -0.005 0.000 0.239 220 R C 0.566 176.870 176.300 0.007 0.000 1.135 220 R CA 1.087 57.197 56.100 0.017 0.000 0.967 220 R CB -0.131 30.169 30.300 0.000 0.000 0.861 220 R HN 0.344 nan 8.270 nan 0.000 0.442 221 Q N 0.851 120.647 119.800 -0.007 0.000 2.293 221 Q HA 0.110 4.447 4.340 -0.005 0.000 0.261 221 Q C -0.831 175.180 176.000 0.019 0.000 0.960 221 Q CA -0.386 55.413 55.803 -0.006 0.000 0.882 221 Q CB 1.912 30.636 28.738 -0.024 0.000 1.275 221 Q HN 0.126 nan 8.270 nan 0.000 0.445 222 E N 3.444 123.665 120.200 0.036 0.000 2.608 222 E HA -0.091 4.256 4.350 -0.005 0.000 0.259 222 E C -0.921 175.722 176.600 0.071 0.000 0.951 222 E CA 0.760 57.203 56.400 0.072 0.000 0.945 222 E CB 0.458 30.191 29.700 0.055 0.000 0.916 222 E HN 0.445 nan 8.360 nan 0.000 0.477 223 K N 3.035 123.519 120.400 0.141 0.000 2.536 223 K HA 0.289 4.606 4.320 -0.005 0.000 0.269 223 K C -0.837 175.847 176.600 0.140 0.000 0.965 223 K CA -1.123 55.208 56.287 0.073 0.000 0.860 223 K CB 1.040 33.500 32.500 -0.066 0.000 1.423 223 K HN 0.228 nan 8.250 nan 0.000 0.438 224 Q N 1.477 121.300 119.800 0.038 0.000 2.392 224 Q HA 0.084 4.421 4.340 -0.005 0.000 0.262 224 Q C 1.037 177.071 176.000 0.055 0.000 1.003 224 Q CA 0.167 56.001 55.803 0.050 0.000 0.888 224 Q CB 0.892 29.677 28.738 0.078 0.000 1.260 224 Q HN 0.684 nan 8.270 nan 0.000 0.435 225 L N 1.370 122.553 121.223 -0.068 0.000 2.265 225 L HA -0.226 4.111 4.340 -0.005 0.000 0.215 225 L C 2.264 178.852 176.870 -0.471 0.000 1.117 225 L CA 1.298 55.932 54.840 -0.344 0.000 0.782 225 L CB -0.354 41.371 42.059 -0.556 0.000 0.914 225 L HN 0.689 nan 8.230 nan 0.000 0.441 226 S N -0.569 115.065 115.700 -0.109 0.000 2.419 226 S HA -0.229 4.238 4.470 -0.005 0.000 0.235 226 S C 1.520 176.134 174.600 0.023 0.000 1.019 226 S CA 1.729 59.974 58.200 0.075 0.000 0.982 226 S CB -0.779 62.565 63.200 0.241 0.000 0.789 226 S HN 0.517 nan 8.310 nan 0.000 0.490 227 N N 2.369 121.052 118.700 -0.028 0.000 2.223 227 N HA 0.091 4.828 4.740 -0.005 0.000 0.185 227 N C 1.908 177.377 175.510 -0.068 0.000 1.016 227 N CA 1.203 54.222 53.050 -0.052 0.000 0.863 227 N CB -0.436 37.983 38.487 -0.114 0.000 0.983 227 N HN 0.604 nan 8.380 nan 0.000 0.429 228 A N 0.503 123.257 122.820 -0.110 0.000 1.855 228 A HA 0.013 4.330 4.320 -0.005 0.000 0.213 228 A C 1.828 179.417 177.584 0.008 0.000 1.195 228 A CA 0.776 52.761 52.037 -0.087 0.000 0.610 228 A CB -0.919 18.019 19.000 -0.104 0.000 0.837 228 A HN 0.274 nan 8.150 nan 0.000 0.444 229 F N 0.413 120.345 119.950 -0.030 0.000 2.250 229 F HA -0.199 4.324 4.527 -0.005 0.000 0.301 229 F C 1.903 177.732 175.800 0.049 0.000 1.077 229 F CA 0.756 58.724 58.000 -0.054 0.000 1.348 229 F CB -0.141 38.785 39.000 -0.123 0.000 1.040 229 F HN 0.238 nan 8.300 nan 0.000 0.509 230 N N -0.149 118.686 118.700 0.225 0.000 2.422 230 N HA -0.041 4.696 4.740 -0.005 0.000 0.181 230 N C 0.609 176.184 175.510 0.108 0.000 1.080 230 N CA 0.194 53.338 53.050 0.157 0.000 0.893 230 N CB -0.079 38.477 38.487 0.114 0.000 0.973 230 N HN -0.075 nan 8.380 nan 0.000 0.456 231 S N 1.528 117.284 115.700 0.093 0.000 2.560 231 S HA 0.000 4.467 4.470 -0.005 0.000 0.284 231 S C 1.034 175.681 174.600 0.077 0.000 1.327 231 S CA -0.402 57.833 58.200 0.059 0.000 1.055 231 S CB 0.293 63.512 63.200 0.032 0.000 0.868 231 S HN 0.437 nan 8.310 nan 0.000 0.506 232 N N 4.097 122.830 118.700 0.054 0.000 2.235 232 N HA 0.103 4.840 4.740 -0.005 0.000 0.209 232 N C -0.099 175.443 175.510 0.054 0.000 1.122 232 N CA -0.071 53.015 53.050 0.060 0.000 0.845 232 N CB -0.386 38.131 38.487 0.051 0.000 1.004 232 N HN 0.524 nan 8.380 nan 0.000 0.499 233 M N 0.861 120.487 119.600 0.045 0.000 2.250 233 M HA -0.034 4.443 4.480 -0.005 0.000 0.337 233 M C 1.741 178.084 176.300 0.072 0.000 1.161 233 M CA 0.200 55.525 55.300 0.041 0.000 1.088 233 M CB 0.846 33.456 32.600 0.016 0.000 1.639 233 M HN 0.216 nan 8.290 nan 0.000 0.447 234 E N 2.334 122.578 120.200 0.073 0.000 2.086 234 E HA -0.293 4.054 4.350 -0.005 0.000 0.200 234 E C 1.336 178.011 176.600 0.125 0.000 1.012 234 E CA 1.891 58.344 56.400 0.088 0.000 0.812 234 E CB 0.109 29.855 29.700 0.077 0.000 0.743 234 E HN 0.708 nan 8.360 nan 0.000 0.453 235 Q N -0.014 119.878 119.800 0.153 0.000 2.167 235 Q HA -0.086 4.251 4.340 -0.005 0.000 0.202 235 Q C 2.441 178.597 176.000 0.260 0.000 0.970 235 Q CA 1.098 57.039 55.803 0.230 0.000 0.855 235 Q CB -0.106 28.808 28.738 0.294 0.000 0.911 235 Q HN 0.273 nan 8.270 nan 0.000 0.438 236 V N 1.262 121.289 119.914 0.189 0.000 2.379 236 V HA -0.236 3.881 4.120 -0.005 0.000 0.245 236 V C 2.255 178.473 176.094 0.208 0.000 1.044 236 V CA 1.593 64.019 62.300 0.211 0.000 1.036 236 V CB -0.426 31.490 31.823 0.155 0.000 0.664 236 V HN 0.368 nan 8.190 nan 0.000 0.453 237 Q N -0.688 119.209 119.800 0.161 0.000 2.167 237 Q HA -0.172 4.165 4.340 -0.005 0.000 0.202 237 Q C 2.245 178.329 176.000 0.139 0.000 0.970 237 Q CA 1.351 57.238 55.803 0.141 0.000 0.855 237 Q CB -0.238 28.563 28.738 0.105 0.000 0.911 237 Q HN 0.549 nan 8.270 nan 0.000 0.438 238 L N 0.564 121.877 121.223 0.149 0.000 2.046 238 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 238 L C 1.940 178.891 176.870 0.134 0.000 1.077 238 L CA 1.516 56.434 54.840 0.129 0.000 0.747 238 L CB -0.090 42.047 42.059 0.131 0.000 0.896 238 L HN 0.180 nan 8.230 nan 0.000 0.432 239 V N -4.988 115.036 119.914 0.183 0.000 3.578 239 V HA 0.305 4.422 4.120 -0.005 0.000 0.290 239 V C 0.901 177.130 176.094 0.225 0.000 1.376 239 V CA 0.024 62.434 62.300 0.183 0.000 1.083 239 V CB -0.700 31.232 31.823 0.181 0.000 0.911 239 V HN 0.489 nan 8.190 nan 0.000 0.433 240 K N 0.902 121.445 120.400 0.238 0.000 3.162 240 K HA -0.038 4.279 4.320 -0.005 0.000 0.268 240 K C 0.508 177.355 176.600 0.412 0.000 1.062 240 K CA 0.658 57.124 56.287 0.298 0.000 0.769 240 K CB -1.705 30.949 32.500 0.256 0.000 1.274 240 K HN 1.356 nan 8.250 nan 0.000 0.478 241 G N -0.776 108.236 108.800 0.353 0.000 2.366 241 G HA2 0.186 4.143 3.960 -0.005 0.000 0.190 241 G HA3 0.186 4.143 3.960 -0.005 0.000 0.190 241 G C -1.403 173.693 174.900 0.328 0.000 1.299 241 G CA -0.605 44.687 45.100 0.320 0.000 1.056 241 G HN 0.108 nan 8.290 nan 0.000 0.468 242 I N 0.845 121.596 120.570 0.302 0.000 2.474 242 I HA 0.633 4.800 4.170 -0.005 0.000 0.294 242 I C -1.063 175.317 176.117 0.438 0.000 1.005 242 I CA -0.437 61.114 61.300 0.417 0.000 1.113 242 I CB 2.202 40.394 38.000 0.320 0.000 1.289 242 I HN 0.437 nan 8.210 nan 0.000 0.436 243 D N 3.786 124.493 120.400 0.511 0.000 3.602 243 D HA 0.261 4.898 4.640 -0.005 0.000 0.275 243 D C -1.052 175.150 176.300 -0.162 0.000 1.348 243 D CA -0.301 53.833 54.000 0.224 0.000 0.768 243 D CB 0.199 41.089 40.800 0.150 0.000 1.373 243 D HN 0.543 nan 8.370 nan 0.000 0.683 244 H N -1.065 118.134 119.070 0.215 0.000 2.985 244 H HA 0.600 5.153 4.556 -0.005 0.000 0.360 244 H C -2.503 172.864 175.328 0.065 0.000 1.221 244 H CA -1.668 54.414 56.048 0.058 0.000 1.121 244 H CB 1.854 31.608 29.762 -0.014 0.000 1.854 244 H HN -0.092 nan 8.280 nan 0.000 0.551 245 P HA 0.194 nan 4.420 nan 0.000 0.292 245 P C -1.056 176.199 177.300 -0.074 0.000 1.287 245 P CA -0.219 62.918 63.100 0.061 0.000 0.800 245 P CB 0.439 32.135 31.700 -0.006 0.000 0.945 246 F N 2.359 122.410 119.950 0.168 0.000 2.427 246 F HA 0.367 4.891 4.527 -0.005 0.000 0.346 246 F C 0.462 176.333 175.800 0.118 0.000 1.120 246 F CA -0.662 57.445 58.000 0.179 0.000 1.033 246 F CB 1.005 40.098 39.000 0.155 0.000 1.126 246 F HN -0.005 nan 8.300 nan 0.000 0.462 247 L N 5.230 126.581 121.223 0.214 0.000 2.278 247 L HA 0.319 4.656 4.340 -0.005 0.000 0.287 247 L C -0.227 176.728 176.870 0.141 0.000 1.072 247 L CA -0.467 54.458 54.840 0.142 0.000 0.819 247 L CB 0.348 42.461 42.059 0.090 0.000 1.176 247 L HN 0.463 nan 8.230 nan 0.000 0.435 248 L N 3.278 124.568 121.223 0.112 0.000 2.485 248 L HA 0.014 4.350 4.340 -0.005 0.000 0.275 248 L C 1.032 177.939 176.870 0.061 0.000 1.207 248 L CA -0.199 54.689 54.840 0.080 0.000 0.855 248 L CB 0.477 42.566 42.059 0.051 0.000 1.114 248 L HN 0.614 nan 8.230 nan 0.000 0.485 249 D N 0.767 121.197 120.400 0.050 0.000 2.162 249 D HA -0.050 4.587 4.640 -0.005 0.000 0.203 249 D C 0.440 176.756 176.300 0.027 0.000 0.967 249 D CA 1.367 55.390 54.000 0.039 0.000 0.840 249 D CB 0.246 41.066 40.800 0.034 0.000 0.972 249 D HN 0.530 nan 8.370 nan 0.000 0.482 250 Q N 0.312 120.124 119.800 0.020 0.000 2.310 250 Q HA 0.422 4.759 4.340 -0.005 0.000 0.270 250 Q C -0.672 175.337 176.000 0.015 0.000 1.025 250 Q CA -0.380 55.432 55.803 0.016 0.000 0.772 250 Q CB 2.656 31.400 28.738 0.011 0.000 1.253 250 Q HN 0.032 nan 8.270 nan 0.000 0.450 251 L N 1.339 122.573 121.223 0.018 0.000 2.421 251 L HA 0.807 5.144 4.340 -0.005 0.000 0.263 251 L C 0.524 177.407 176.870 0.021 0.000 1.122 251 L CA -0.334 54.518 54.840 0.019 0.000 0.804 251 L CB 1.052 43.123 42.059 0.019 0.000 1.150 251 L HN 0.868 nan 8.230 nan 0.000 0.457 252 G N 1.087 109.902 108.800 0.025 0.000 2.653 252 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.656 252 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.656 252 G C -0.406 174.526 174.900 0.053 0.000 1.419 252 G CA -0.778 44.340 45.100 0.031 0.000 0.862 252 G HN 0.464 nan 8.290 nan 0.000 0.639 253 L N 1.284 122.537 121.223 0.050 0.000 2.265 253 L HA 0.057 4.394 4.340 -0.005 0.000 0.215 253 L C 2.606 179.550 176.870 0.123 0.000 1.117 253 L CA 2.773 57.658 54.840 0.074 0.000 0.782 253 L CB -0.282 41.791 42.059 0.023 0.000 0.914 253 L HN 0.783 nan 8.230 nan 0.000 0.441 254 D N -1.131 119.322 120.400 0.088 0.000 2.312 254 D HA -0.173 4.464 4.640 -0.005 0.000 0.211 254 D C 0.930 177.351 176.300 0.202 0.000 0.964 254 D CA 0.373 54.428 54.000 0.091 0.000 0.877 254 D CB -0.014 40.811 40.800 0.042 0.000 0.924 254 D HN 0.284 nan 8.370 nan 0.000 0.515 255 K N 1.182 121.702 120.400 0.200 0.000 2.156 255 K HA 0.096 4.413 4.320 -0.005 0.000 0.271 255 K C -0.448 176.159 176.600 0.011 0.000 0.995 255 K CA -0.493 55.874 56.287 0.134 0.000 0.890 255 K CB 1.524 34.045 32.500 0.035 0.000 1.073 255 K HN -0.116 nan 8.250 nan 0.000 0.454 256 E N 3.765 123.867 120.200 -0.162 0.000 2.159 256 E HA -0.046 4.301 4.350 -0.005 0.000 0.272 256 E C 0.388 176.735 176.600 -0.422 0.000 1.138 256 E CA -0.080 55.912 56.400 -0.680 0.000 0.915 256 E CB 0.678 30.123 29.700 -0.424 0.000 1.028 256 E HN 0.497 nan 8.360 nan 0.000 0.423 257 Q N 2.066 121.596 119.800 -0.451 0.000 2.212 257 Q HA 0.107 4.444 4.340 -0.005 0.000 0.199 257 Q C 0.173 176.022 176.000 -0.251 0.000 0.950 257 Q CA 0.670 56.318 55.803 -0.258 0.000 0.863 257 Q CB 0.616 29.245 28.738 -0.181 0.000 0.944 257 Q HN 0.480 nan 8.270 nan 0.000 0.465 258 A N 0.496 123.098 122.820 -0.363 0.000 2.587 258 A HA 0.732 5.049 4.320 -0.005 0.000 0.293 258 A C -1.194 176.138 177.584 -0.421 0.000 1.087 258 A CA -0.673 51.151 52.037 -0.356 0.000 0.692 258 A CB 2.018 20.783 19.000 -0.392 0.000 1.291 258 A HN 0.085 nan 8.150 nan 0.000 0.407 259 R N 1.120 121.410 120.500 -0.349 0.000 2.510 259 R HA 0.548 4.885 4.340 -0.005 0.000 0.287 259 R C -2.474 173.667 176.300 -0.265 0.000 1.084 259 R CA -0.591 55.325 56.100 -0.306 0.000 0.934 259 R CB 1.394 31.564 30.300 -0.217 0.000 1.201 259 R HN 0.713 nan 8.270 nan 0.000 0.431 260 L N 3.508 124.560 121.223 -0.285 0.000 2.298 260 L HA 0.544 4.881 4.340 -0.005 0.000 0.284 260 L C -1.219 175.528 176.870 -0.205 0.000 1.013 260 L CA 0.169 54.908 54.840 -0.169 0.000 0.824 260 L CB 2.101 44.113 42.059 -0.078 0.000 1.221 260 L HN 0.623 nan 8.230 nan 0.000 0.418 261 T N 5.587 119.982 114.554 -0.265 0.000 2.863 261 T HA 0.687 5.034 4.350 -0.005 0.000 0.285 261 T C -1.432 172.854 174.700 -0.689 0.000 1.009 261 T CA -0.367 61.468 62.100 -0.443 0.000 0.989 261 T CB 1.644 70.215 68.868 -0.495 0.000 1.004 261 T HN 0.463 nan 8.240 nan 0.000 0.455 262 L N 3.639 124.523 121.223 -0.564 0.000 2.491 262 L HA 0.445 4.782 4.340 -0.005 0.000 0.267 262 L C -0.154 176.646 176.870 -0.118 0.000 0.971 262 L CA 0.115 54.709 54.840 -0.411 0.000 0.857 262 L CB 0.540 42.271 42.059 -0.547 0.000 1.226 262 L HN 0.688 nan 8.230 nan 0.000 0.408 263 D N 1.994 122.532 120.400 0.230 0.000 3.845 263 D HA -0.283 4.354 4.640 -0.005 0.000 0.144 263 D C 0.029 176.364 176.300 0.058 0.000 0.889 263 D CA 1.867 55.980 54.000 0.188 0.000 1.096 263 D CB -0.152 40.724 40.800 0.128 0.000 0.515 263 D HN 0.706 nan 8.370 nan 0.000 0.525 264 D N 0.789 121.214 120.400 0.041 0.000 2.339 264 D HA 0.097 4.734 4.640 -0.005 0.000 0.217 264 D C 0.001 176.284 176.300 -0.028 0.000 1.050 264 D CA 0.651 54.663 54.000 0.020 0.000 0.856 264 D CB 0.184 41.013 40.800 0.047 0.000 0.922 264 D HN 0.111 nan 8.370 nan 0.000 0.518 265 T N 0.063 114.573 114.554 -0.073 0.000 2.823 265 T HA 0.512 4.859 4.350 -0.005 0.000 0.279 265 T C -0.026 174.587 174.700 -0.145 0.000 0.998 265 T CA -0.488 61.552 62.100 -0.101 0.000 0.994 265 T CB 2.150 70.947 68.868 -0.118 0.000 0.960 265 T HN -0.271 nan 8.240 nan 0.000 0.448 266 S N 2.246 117.882 115.700 -0.105 0.000 2.570 266 S HA 0.672 5.139 4.470 -0.005 0.000 0.286 266 S C -1.024 173.514 174.600 -0.103 0.000 1.099 266 S CA -0.815 57.314 58.200 -0.119 0.000 0.913 266 S CB 1.096 64.255 63.200 -0.068 0.000 1.085 266 S HN 0.496 nan 8.310 nan 0.000 0.480 267 I N 2.360 122.828 120.570 -0.170 0.000 2.418 267 I HA 0.408 4.574 4.170 -0.005 0.000 0.287 267 I C -0.144 175.868 176.117 -0.174 0.000 1.008 267 I CA -0.404 60.790 61.300 -0.177 0.000 1.104 267 I CB 1.331 39.069 38.000 -0.437 0.000 1.264 267 I HN 0.456 nan 8.210 nan 0.000 0.438 268 S N 5.047 120.744 115.700 -0.004 0.000 2.525 268 S HA 0.693 5.160 4.470 -0.005 0.000 0.290 268 S C -0.099 174.412 174.600 -0.149 0.000 1.152 268 S CA -0.588 57.552 58.200 -0.099 0.000 1.072 268 S CB 2.358 65.613 63.200 0.092 0.000 1.027 268 S HN 0.321 nan 8.310 nan 0.000 0.500 269 V N 3.830 123.463 119.914 -0.468 0.000 2.448 269 V HA 0.574 4.691 4.120 -0.005 0.000 0.295 269 V C -1.188 174.508 176.094 -0.663 0.000 1.025 269 V CA -0.548 61.475 62.300 -0.461 0.000 0.859 269 V CB 0.704 32.237 31.823 -0.483 0.000 0.988 269 V HN 0.761 nan 8.190 nan 0.000 0.431 270 F N 2.127 121.930 119.950 -0.245 0.000 2.563 270 F HA 0.839 5.363 4.527 -0.005 0.000 0.316 270 F C 0.295 175.979 175.800 -0.193 0.000 1.076 270 F CA -0.511 57.387 58.000 -0.170 0.000 0.921 270 F CB 2.461 41.391 39.000 -0.116 0.000 1.209 270 F HN 0.480 nan 8.300 nan 0.000 0.462 271 T N -0.174 114.412 114.554 0.054 0.000 2.786 271 T HA 0.251 4.598 4.350 -0.005 0.000 0.316 271 T C -0.926 173.790 174.700 0.027 0.000 1.503 271 T CA -0.632 61.472 62.100 0.007 0.000 1.019 271 T CB 1.274 70.118 68.868 -0.039 0.000 1.415 271 T HN 0.708 nan 8.240 nan 0.000 0.496 272 D N 0.946 121.359 120.400 0.023 0.000 2.369 272 D HA 0.156 4.793 4.640 -0.005 0.000 0.211 272 D C 0.373 176.680 176.300 0.011 0.000 1.077 272 D CA -0.032 53.978 54.000 0.018 0.000 0.842 272 D CB 0.319 41.127 40.800 0.014 0.000 0.947 272 D HN 0.272 nan 8.370 nan 0.000 0.509 273 Q N 0.829 120.637 119.800 0.013 0.000 2.317 273 Q HA 0.257 4.594 4.340 -0.005 0.000 0.229 273 Q C -1.628 174.387 176.000 0.025 0.000 0.984 273 Q CA -1.629 54.184 55.803 0.017 0.000 0.911 273 Q CB 1.008 29.756 28.738 0.017 0.000 1.217 273 Q HN 0.055 nan 8.270 nan 0.000 0.501 274 P HA 0.001 nan 4.420 nan 0.000 0.240 274 P C -0.129 177.203 177.300 0.054 0.000 1.190 274 P CA 0.591 63.713 63.100 0.038 0.000 0.781 274 P CB 0.610 32.331 31.700 0.035 0.000 0.931 275 S N -0.958 114.779 115.700 0.061 0.000 2.625 275 S HA 0.653 5.120 4.470 -0.005 0.000 0.271 275 S C -1.260 173.405 174.600 0.109 0.000 1.161 275 S CA -0.872 57.385 58.200 0.095 0.000 0.820 275 S CB 1.160 64.417 63.200 0.095 0.000 1.137 275 S HN -0.126 nan 8.310 nan 0.000 0.470 276 I N 1.725 122.398 120.570 0.173 0.000 2.468 276 I HA 0.395 4.562 4.170 -0.005 0.000 0.285 276 I C -1.020 175.256 176.117 0.265 0.000 1.039 276 I CA -1.055 60.364 61.300 0.198 0.000 1.074 276 I CB 2.091 40.219 38.000 0.212 0.000 1.228 276 I HN 0.458 nan 8.210 nan 0.000 0.436 277 V N 7.414 127.439 119.914 0.186 0.000 2.432 277 V HA 0.345 4.462 4.120 -0.005 0.000 0.271 277 V C 0.192 176.382 176.094 0.160 0.000 1.046 277 V CA -0.093 62.318 62.300 0.184 0.000 0.945 277 V CB 1.299 33.172 31.823 0.083 0.000 0.992 277 V HN 0.466 nan 8.190 nan 0.000 0.471 278 I N 6.106 126.833 120.570 0.261 0.000 2.362 278 I HA 0.421 4.588 4.170 -0.005 0.000 0.289 278 I C -0.884 175.349 176.117 0.194 0.000 0.994 278 I CA -0.344 61.013 61.300 0.095 0.000 1.158 278 I CB 1.411 39.408 38.000 -0.005 0.000 1.315 278 I HN 0.522 nan 8.210 nan 0.000 0.451 279 F N 5.595 125.483 119.950 -0.103 0.000 2.507 279 F HA 0.356 4.881 4.527 -0.004 0.000 0.328 279 F C 0.664 176.446 175.800 -0.029 0.000 1.136 279 F CA -1.010 56.968 58.000 -0.037 0.000 0.930 279 F CB 1.683 40.661 39.000 -0.038 0.000 1.166 279 F HN 0.426 nan 8.300 nan 0.000 0.436 280 T N 3.246 117.518 114.554 -0.469 0.000 3.284 280 T HA 0.492 4.839 4.350 -0.005 0.000 0.249 280 T C 0.682 174.973 174.700 -0.682 0.000 0.944 280 T CA 0.012 61.864 62.100 -0.413 0.000 0.919 280 T CB -0.650 68.174 68.868 -0.073 0.000 1.089 280 T HN 1.627 nan 8.240 nan 0.000 0.576 281 A N 1.785 123.797 122.820 -1.346 0.000 2.466 281 A HA -0.171 4.146 4.320 -0.005 0.000 0.295 281 A C 0.728 177.734 177.584 -0.964 0.000 1.465 281 A CA 0.290 51.648 52.037 -1.132 0.000 0.744 281 A CB -2.279 16.574 19.000 -0.244 0.000 1.098 281 A HN 0.705 nan 8.150 nan 0.000 0.402 282 N N 0.287 118.394 118.700 -0.988 0.000 2.878 282 N HA 0.220 4.957 4.740 -0.005 0.000 0.282 282 N C 0.382 175.864 175.510 -0.047 0.000 1.284 282 N CA 0.229 53.051 53.050 -0.379 0.000 1.053 282 N CB -0.502 37.981 38.487 -0.005 0.000 1.382 282 N HN 0.703 nan 8.380 nan 0.000 0.529 283 F N 0.313 120.389 119.950 0.210 0.000 2.802 283 F HA 0.071 4.595 4.527 -0.005 0.000 0.300 283 F C 2.090 177.955 175.800 0.108 0.000 1.168 283 F CA 0.036 58.144 58.000 0.180 0.000 1.433 283 F CB -0.145 38.928 39.000 0.122 0.000 1.115 283 F HN 0.241 nan 8.300 nan 0.000 0.582 284 G N 1.784 110.722 108.800 0.230 0.000 2.583 284 G HA2 -0.440 3.517 3.960 -0.005 0.000 0.292 284 G HA3 -0.440 3.517 3.960 -0.005 0.000 0.292 284 G C 0.661 175.552 174.900 -0.015 0.000 1.203 284 G CA 0.531 45.522 45.100 -0.181 0.000 0.987 284 G HN 0.418 nan 8.290 nan 0.000 0.554 285 D N 0.849 121.232 120.400 -0.029 0.000 2.328 285 D HA 0.192 4.829 4.640 -0.005 0.000 0.226 285 D C 2.255 178.569 176.300 0.024 0.000 1.066 285 D CA 0.687 54.685 54.000 -0.003 0.000 0.861 285 D CB 0.160 40.944 40.800 -0.026 0.000 0.912 285 D HN 0.460 nan 8.370 nan 0.000 0.521 286 L N 1.923 123.182 121.223 0.060 0.000 2.051 286 L HA -0.034 4.303 4.340 -0.005 0.000 0.214 286 L C 1.689 178.560 176.870 0.003 0.000 1.076 286 L CA 2.160 57.023 54.840 0.038 0.000 0.758 286 L CB -1.097 41.000 42.059 0.063 0.000 0.890 286 L HN 0.388 nan 8.230 nan 0.000 0.433 287 G N -0.011 108.802 108.800 0.022 0.000 2.338 287 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.296 287 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.296 287 G C 0.415 175.304 174.900 -0.019 0.000 1.040 287 G CA 0.521 45.627 45.100 0.012 0.000 1.004 287 G HN 0.540 nan 8.290 nan 0.000 0.509 288 T N 0.683 115.213 114.554 -0.040 0.000 2.902 288 T HA 0.301 4.648 4.350 -0.005 0.000 0.301 288 T C 1.199 175.868 174.700 -0.052 0.000 1.012 288 T CA 0.022 62.063 62.100 -0.099 0.000 1.151 288 T CB 0.825 69.608 68.868 -0.141 0.000 0.946 288 T HN 0.353 nan 8.240 nan 0.000 0.542 289 L N 4.158 125.297 121.223 -0.141 0.000 2.361 289 L HA 0.265 4.602 4.340 -0.005 0.000 0.278 289 L C -0.603 176.168 176.870 -0.165 0.000 1.113 289 L CA -0.273 54.508 54.840 -0.098 0.000 0.849 289 L CB 0.056 42.040 42.059 -0.125 0.000 1.155 289 L HN 0.668 nan 8.230 nan 0.000 0.452 290 Y N 3.045 123.318 120.300 -0.045 0.000 2.345 290 Y HA 0.284 4.831 4.550 -0.005 0.000 0.331 290 Y C 0.208 175.991 175.900 -0.196 0.000 0.959 290 Y CA -0.739 57.245 58.100 -0.193 0.000 1.204 290 Y CB 0.592 38.848 38.460 -0.340 0.000 1.135 290 Y HN 0.511 nan 8.280 nan 0.000 0.477 291 H N 2.970 122.105 119.070 0.109 0.000 2.770 291 H HA -0.194 4.359 4.556 -0.005 0.000 0.309 291 H C 0.238 175.601 175.328 0.057 0.000 1.206 291 H CA 0.881 56.969 56.048 0.067 0.000 1.147 291 H CB -1.359 28.435 29.762 0.053 0.000 1.422 291 H HN 0.897 nan 8.280 nan 0.000 0.420 292 E N -2.330 117.929 120.200 0.098 0.000 3.496 292 E HA -0.194 4.153 4.350 -0.005 0.000 0.300 292 E C 0.025 176.663 176.600 0.064 0.000 0.877 292 E CA 0.978 57.413 56.400 0.059 0.000 1.050 292 E CB -0.669 29.066 29.700 0.059 0.000 1.532 292 E HN 0.599 nan 8.360 nan 0.000 0.447 293 K N 1.107 121.560 120.400 0.088 0.000 2.244 293 K HA 0.353 4.670 4.320 -0.005 0.000 0.260 293 K C 0.337 176.983 176.600 0.077 0.000 0.951 293 K CA -0.590 55.748 56.287 0.084 0.000 0.826 293 K CB 1.594 34.156 32.500 0.104 0.000 1.108 293 K HN -0.062 nan 8.250 nan 0.000 0.433 294 K N 2.539 122.971 120.400 0.053 0.000 2.383 294 K HA 0.009 4.326 4.320 -0.005 0.000 0.286 294 K C 0.326 176.965 176.600 0.066 0.000 1.051 294 K CA -0.029 56.285 56.287 0.047 0.000 0.974 294 K CB 0.728 33.243 32.500 0.026 0.000 0.968 294 K HN 0.470 nan 8.250 nan 0.000 0.475 295 Q N 2.912 122.770 119.800 0.096 0.000 2.313 295 Q HA 0.105 4.442 4.340 -0.005 0.000 0.266 295 Q C -0.211 175.823 176.000 0.058 0.000 0.989 295 Q CA -0.556 55.297 55.803 0.084 0.000 0.890 295 Q CB 0.853 29.675 28.738 0.139 0.000 1.200 295 Q HN 0.481 nan 8.270 nan 0.000 0.396 296 V N 1.376 121.308 119.914 0.030 0.000 2.863 296 V HA 0.268 4.385 4.120 -0.005 0.000 0.307 296 V C -0.066 176.036 176.094 0.015 0.000 1.061 296 V CA -0.883 61.432 62.300 0.026 0.000 1.024 296 V CB 1.098 32.926 31.823 0.009 0.000 1.049 296 V HN 0.902 nan 8.190 nan 0.000 0.471 297 H N 2.306 121.290 119.070 -0.143 0.000 3.034 297 H HA 0.155 4.708 4.556 -0.005 0.000 0.324 297 H C 0.644 175.704 175.328 -0.446 0.000 1.015 297 H CA 1.516 57.371 56.048 -0.322 0.000 1.429 297 H CB -0.665 28.851 29.762 -0.411 0.000 1.429 297 H HN 1.026 nan 8.280 nan 0.000 0.585 298 H N 0.509 119.197 119.070 -0.637 0.000 3.022 298 H HA -0.144 4.408 4.556 -0.005 0.000 0.258 298 H C 1.191 176.312 175.328 -0.345 0.000 1.212 298 H CA 0.262 55.910 56.048 -0.667 0.000 1.126 298 H CB -1.364 27.730 29.762 -1.114 0.000 1.267 298 H HN 0.806 nan 8.280 nan 0.000 0.345 299 G N 0.540 109.258 108.800 -0.137 0.000 3.379 299 G HA2 0.486 4.443 3.960 -0.005 0.000 0.253 299 G HA3 0.486 4.443 3.960 -0.005 0.000 0.253 299 G C 0.618 175.435 174.900 -0.138 0.000 1.262 299 G CA 0.518 45.553 45.100 -0.108 0.000 0.959 299 G HN 0.673 nan 8.290 nan 0.000 0.524 300 G N -0.740 107.992 108.800 -0.113 0.000 2.368 300 G HA2 0.455 4.412 3.960 -0.005 0.000 0.293 300 G HA3 0.455 4.412 3.960 -0.005 0.000 0.293 300 G C -1.957 172.960 174.900 0.028 0.000 1.467 300 G CA -0.697 44.388 45.100 -0.024 0.000 0.804 300 G HN 0.538 nan 8.290 nan 0.000 0.535 301 I N 0.751 121.372 120.570 0.086 0.000 2.680 301 I HA 0.659 4.826 4.170 -0.005 0.000 0.291 301 I C 0.091 176.077 176.117 -0.217 0.000 1.244 301 I CA -0.537 60.691 61.300 -0.120 0.000 1.042 301 I CB 2.312 40.154 38.000 -0.263 0.000 1.277 301 I HN 0.929 nan 8.210 nan 0.000 0.423 302 T N 2.738 117.047 114.554 -0.408 0.000 2.936 302 T HA 0.636 4.983 4.350 -0.005 0.000 0.282 302 T C -0.688 173.647 174.700 -0.608 0.000 1.003 302 T CA -0.380 61.453 62.100 -0.446 0.000 1.005 302 T CB 1.418 69.944 68.868 -0.570 0.000 1.097 302 T HN 0.354 nan 8.240 nan 0.000 0.532 303 F N 0.254 120.250 119.950 0.078 0.000 2.872 303 F HA 0.318 4.842 4.527 -0.005 0.000 0.365 303 F C -0.025 175.861 175.800 0.143 0.000 1.296 303 F CA -0.870 57.221 58.000 0.151 0.000 1.199 303 F CB 0.984 40.165 39.000 0.302 0.000 1.687 303 F HN 0.593 nan 8.300 nan 0.000 0.604 304 E N 1.657 121.932 120.200 0.125 0.000 1.941 304 E HA 0.257 4.604 4.350 -0.005 0.000 0.275 304 E C -0.657 176.001 176.600 0.096 0.000 1.113 304 E CA -0.417 56.022 56.400 0.064 0.000 0.878 304 E CB 0.497 30.158 29.700 -0.065 0.000 1.070 304 E HN 0.347 nan 8.360 nan 0.000 0.399 305 C N 4.228 123.594 119.300 0.110 0.000 2.482 305 C HA 0.293 4.750 4.460 -0.005 0.000 0.378 305 C C 0.366 175.365 174.990 0.016 0.000 1.284 305 C CA -0.390 58.668 59.018 0.066 0.000 1.826 305 C CB -1.334 26.429 27.740 0.038 0.000 2.473 305 C HN 0.832 nan 8.230 nan 0.000 0.562 306 Q N 1.223 121.032 119.800 0.016 0.000 2.919 306 Q HA 0.526 4.863 4.340 -0.005 0.000 0.323 306 Q C -1.766 174.242 176.000 0.014 0.000 0.829 306 Q CA -0.910 54.886 55.803 -0.011 0.000 0.803 306 Q CB 0.697 29.412 28.738 -0.039 0.000 1.423 306 Q HN 0.248 nan 8.270 nan 0.000 0.478 307 V N 1.945 121.866 119.914 0.012 0.000 2.614 307 V HA 0.189 4.306 4.120 -0.005 0.000 0.291 307 V C 0.378 176.481 176.094 0.014 0.000 1.049 307 V CA 0.279 62.593 62.300 0.023 0.000 1.038 307 V CB 1.327 33.170 31.823 0.033 0.000 0.980 307 V HN 0.732 nan 8.190 nan 0.000 0.481 308 S N 7.523 123.234 115.700 0.019 0.000 2.558 308 S HA 0.136 4.603 4.470 -0.005 0.000 0.288 308 S C -2.013 172.582 174.600 -0.008 0.000 1.318 308 S CA -0.815 57.390 58.200 0.009 0.000 1.056 308 S CB 0.512 63.715 63.200 0.005 0.000 0.853 308 S HN 0.642 nan 8.310 nan 0.000 0.505 309 P HA 0.314 nan 4.420 nan 0.000 0.272 309 P C 0.816 178.092 177.300 -0.041 0.000 1.230 309 P CA 0.507 63.588 63.100 -0.033 0.000 0.788 309 P CB 0.242 31.912 31.700 -0.051 0.000 0.949 310 G N 0.668 109.444 108.800 -0.039 0.000 2.176 310 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.232 310 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.232 310 G C 1.101 175.985 174.900 -0.026 0.000 0.986 310 G CA 0.498 45.574 45.100 -0.041 0.000 0.643 310 G HN 0.631 nan 8.290 nan 0.000 0.522 311 S N 0.007 115.698 115.700 -0.015 0.000 2.465 311 S HA -0.056 4.411 4.470 -0.005 0.000 0.241 311 S C 1.712 176.310 174.600 -0.002 0.000 1.000 311 S CA 1.898 60.095 58.200 -0.005 0.000 0.964 311 S CB -0.099 63.104 63.200 0.006 0.000 0.763 311 S HN 0.515 nan 8.310 nan 0.000 0.512 312 E N 1.217 121.414 120.200 -0.005 0.000 2.150 312 E HA -0.063 4.284 4.350 -0.005 0.000 0.193 312 E C 2.161 178.757 176.600 -0.006 0.000 0.985 312 E CA 1.329 57.728 56.400 -0.002 0.000 0.814 312 E CB -0.200 29.497 29.700 -0.004 0.000 0.752 312 E HN 0.562 nan 8.360 nan 0.000 0.466 313 Q N -0.687 119.105 119.800 -0.014 0.000 2.349 313 Q HA 0.273 4.610 4.340 -0.005 0.000 0.209 313 Q C 0.235 176.226 176.000 -0.016 0.000 0.920 313 Q CA 0.517 56.310 55.803 -0.016 0.000 0.901 313 Q CB 0.722 29.446 28.738 -0.024 0.000 1.021 313 Q HN 0.213 nan 8.270 nan 0.000 0.519 314 I N 2.412 122.971 120.570 -0.017 0.000 2.557 314 I HA 0.187 4.354 4.170 -0.005 0.000 0.277 314 I C -1.793 174.320 176.117 -0.007 0.000 1.106 314 I CA -1.761 59.530 61.300 -0.016 0.000 1.180 314 I CB 1.421 39.406 38.000 -0.025 0.000 1.392 314 I HN -0.061 nan 8.210 nan 0.000 0.506 315 P HA -0.229 nan 4.420 nan 0.000 0.217 315 P C 1.290 178.594 177.300 0.007 0.000 1.148 315 P CA 1.393 64.496 63.100 0.004 0.000 0.834 315 P CB 0.319 32.023 31.700 0.006 0.000 0.783 316 E N -0.587 119.615 120.200 0.004 0.000 2.204 316 E HA -0.128 4.219 4.350 -0.005 0.000 0.195 316 E C 1.944 178.549 176.600 0.009 0.000 0.990 316 E CA 0.498 56.902 56.400 0.007 0.000 0.821 316 E CB -0.506 29.197 29.700 0.004 0.000 0.750 316 E HN 0.247 nan 8.360 nan 0.000 0.477 317 L N -0.507 120.719 121.223 0.005 0.000 2.191 317 L HA -0.077 4.260 4.340 -0.005 0.000 0.212 317 L C 1.309 178.189 176.870 0.016 0.000 1.103 317 L CA 0.871 55.715 54.840 0.008 0.000 0.769 317 L CB -0.315 41.744 42.059 -0.001 0.000 0.908 317 L HN 0.223 nan 8.230 nan 0.000 0.438 318 G N -1.094 107.717 108.800 0.018 0.000 2.340 318 G HA2 0.043 4.000 3.960 -0.005 0.000 0.282 318 G HA3 0.043 4.000 3.960 -0.005 0.000 0.282 318 G C -2.156 172.761 174.900 0.028 0.000 1.312 318 G CA -0.558 44.557 45.100 0.025 0.000 0.942 318 G HN -0.044 nan 8.290 nan 0.000 0.495 319 D N -0.441 119.982 120.400 0.038 0.000 2.788 319 D HA 0.539 5.176 4.640 -0.005 0.000 0.247 319 D C 1.061 177.398 176.300 0.061 0.000 1.236 319 D CA -0.439 53.587 54.000 0.043 0.000 0.898 319 D CB 1.198 42.023 40.800 0.041 0.000 1.401 319 D HN 0.881 nan 8.370 nan 0.000 0.549 320 I N 0.968 121.575 120.570 0.061 0.000 3.904 320 I HA 0.275 4.442 4.170 -0.005 0.000 0.333 320 I C 0.427 176.599 176.117 0.093 0.000 1.361 320 I CA -0.564 60.784 61.300 0.080 0.000 1.116 320 I CB -0.017 38.016 38.000 0.055 0.000 1.028 320 I HN 0.180 nan 8.210 nan 0.000 0.398 321 S N 1.929 117.675 115.700 0.078 0.000 2.579 321 S HA 0.461 4.928 4.470 -0.005 0.000 0.275 321 S C -0.553 174.101 174.600 0.090 0.000 1.345 321 S CA -0.582 57.660 58.200 0.070 0.000 1.031 321 S CB 1.809 65.038 63.200 0.049 0.000 0.892 321 S HN 0.410 nan 8.310 nan 0.000 0.529 322 L N 1.806 123.072 121.223 0.072 0.000 2.404 322 L HA 0.527 4.864 4.340 -0.005 0.000 0.272 322 L C -0.659 176.229 176.870 0.029 0.000 0.980 322 L CA -0.434 54.448 54.840 0.070 0.000 0.836 322 L CB 1.547 43.646 42.059 0.067 0.000 1.238 322 L HN 0.770 nan 8.230 nan 0.000 0.408 323 K N 3.840 124.259 120.400 0.031 0.000 2.270 323 K HA 0.600 4.917 4.320 -0.005 0.000 0.276 323 K C 0.119 176.721 176.600 0.003 0.000 1.023 323 K CA -0.186 56.110 56.287 0.016 0.000 0.955 323 K CB 1.000 33.512 32.500 0.021 0.000 0.975 323 K HN 0.815 nan 8.250 nan 0.000 0.471 324 A N 1.562 124.381 122.820 -0.003 0.000 2.587 324 A HA 0.254 4.571 4.320 -0.005 0.000 0.235 324 A C 1.355 178.935 177.584 -0.007 0.000 1.044 324 A CA 1.027 53.058 52.037 -0.011 0.000 0.754 324 A CB -0.774 18.222 19.000 -0.006 0.000 0.968 324 A HN 0.978 nan 8.150 nan 0.000 0.509 325 G N 1.489 110.281 108.800 -0.014 0.000 2.267 325 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.257 325 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.257 325 G C 0.140 175.039 174.900 -0.002 0.000 0.998 325 G CA 0.678 45.773 45.100 -0.008 0.000 0.620 325 G HN 0.919 nan 8.290 nan 0.000 0.529 326 E N 0.733 120.935 120.200 0.003 0.000 2.313 326 E HA 0.381 4.728 4.350 -0.005 0.000 0.276 326 E C 0.217 176.831 176.600 0.023 0.000 1.031 326 E CA -0.404 56.006 56.400 0.017 0.000 0.857 326 E CB 0.976 30.693 29.700 0.028 0.000 1.040 326 E HN 0.294 nan 8.360 nan 0.000 0.408 327 K N 4.043 124.461 120.400 0.030 0.000 2.284 327 K HA 0.065 4.382 4.320 -0.005 0.000 0.287 327 K C -1.158 175.488 176.600 0.077 0.000 1.081 327 K CA -0.344 55.970 56.287 0.044 0.000 0.910 327 K CB 0.358 32.878 32.500 0.034 0.000 1.088 327 K HN 0.455 nan 8.250 nan 0.000 0.478 328 Y N 3.644 123.924 120.300 -0.033 0.000 2.346 328 Y HA 0.119 4.665 4.550 -0.005 0.000 0.330 328 Y C -0.594 175.326 175.900 0.034 0.000 1.178 328 Y CA 0.419 58.527 58.100 0.013 0.000 1.331 328 Y CB 0.895 39.358 38.460 0.006 0.000 1.253 328 Y HN 0.593 nan 8.280 nan 0.000 0.529 329 Q N 3.642 123.007 119.800 -0.725 0.000 2.340 329 Q HA 0.782 5.119 4.340 -0.005 0.000 0.276 329 Q C -1.812 173.813 176.000 -0.625 0.000 1.048 329 Q CA -1.191 54.334 55.803 -0.464 0.000 0.832 329 Q CB 2.413 31.086 28.738 -0.109 0.000 1.373 329 Q HN 0.840 nan 8.270 nan 0.000 0.409 330 A N 1.043 123.708 122.820 -0.259 0.000 2.594 330 A HA 0.878 5.195 4.320 -0.005 0.000 0.295 330 A C -1.239 176.457 177.584 0.186 0.000 1.071 330 A CA -0.495 51.520 52.037 -0.037 0.000 0.685 330 A CB 2.274 21.291 19.000 0.028 0.000 1.285 330 A HN 0.471 nan 8.150 nan 0.000 0.405 331 T N 1.593 116.253 114.554 0.176 0.000 2.991 331 T HA 0.677 5.024 4.350 -0.005 0.000 0.303 331 T C -0.812 173.938 174.700 0.083 0.000 1.015 331 T CA -0.202 62.011 62.100 0.189 0.000 1.007 331 T CB 1.670 70.638 68.868 0.167 0.000 1.034 331 T HN 0.693 nan 8.240 nan 0.000 0.446 332 T N 3.533 118.106 114.554 0.031 0.000 2.893 332 T HA 0.737 5.083 4.350 -0.005 0.000 0.293 332 T C -0.736 173.810 174.700 -0.257 0.000 1.027 332 T CA -0.542 61.491 62.100 -0.112 0.000 0.988 332 T CB 0.973 69.784 68.868 -0.095 0.000 1.043 332 T HN 0.452 nan 8.240 nan 0.000 0.461 333 I N 2.401 122.777 120.570 -0.323 0.000 2.619 333 I HA 0.420 4.587 4.170 -0.005 0.000 0.292 333 I C -1.504 174.433 176.117 -0.299 0.000 1.100 333 I CA -0.995 60.151 61.300 -0.256 0.000 1.043 333 I CB 2.185 40.150 38.000 -0.058 0.000 1.239 333 I HN 0.624 nan 8.210 nan 0.000 0.420 334 Y N 3.746 124.067 120.300 0.036 0.000 2.328 334 Y HA 0.456 5.002 4.550 -0.005 0.000 0.333 334 Y C 0.314 176.474 175.900 0.433 0.000 0.958 334 Y CA -0.687 57.557 58.100 0.240 0.000 1.167 334 Y CB 2.062 40.740 38.460 0.364 0.000 1.151 334 Y HN 0.506 nan 8.280 nan 0.000 0.470 335 S N 4.028 120.039 115.700 0.519 0.000 2.482 335 S HA 0.674 5.141 4.470 -0.005 0.000 0.303 335 S C -1.265 173.478 174.600 0.239 0.000 1.091 335 S CA -0.831 57.612 58.200 0.406 0.000 1.057 335 S CB 1.515 64.868 63.200 0.255 0.000 1.031 335 S HN 0.607 nan 8.310 nan 0.000 0.485 336 L N 4.021 125.332 121.223 0.147 0.000 2.292 336 L HA 0.635 4.972 4.340 -0.005 0.000 0.284 336 L C -0.854 175.778 176.870 -0.398 0.000 1.065 336 L CA 0.326 55.121 54.840 -0.076 0.000 0.806 336 L CB 0.507 42.524 42.059 -0.071 0.000 1.175 336 L HN 0.843 nan 8.230 nan 0.000 0.431 337 H N 2.475 121.559 119.070 0.024 0.000 2.895 337 H HA 0.485 5.038 4.556 -0.005 0.000 0.373 337 H C -0.978 174.331 175.328 -0.030 0.000 1.174 337 H CA -0.740 55.313 56.048 0.008 0.000 1.144 337 H CB 2.230 31.997 29.762 0.008 0.000 1.793 337 H HN 0.538 nan 8.280 nan 0.000 0.551 338 T N 2.387 117.018 114.554 0.128 0.000 2.824 338 T HA 0.201 4.548 4.350 -0.005 0.000 0.282 338 T C -0.062 174.662 174.700 0.039 0.000 0.993 338 T CA -0.912 61.218 62.100 0.050 0.000 0.967 338 T CB 0.817 69.705 68.868 0.033 0.000 0.960 338 T HN 0.538 nan 8.240 nan 0.000 0.441 339 K N 1.774 122.180 120.400 0.010 0.000 3.096 339 K HA -0.161 4.156 4.320 -0.005 0.000 0.266 339 K C 0.586 177.152 176.600 -0.056 0.000 1.043 339 K CA -0.082 56.200 56.287 -0.008 0.000 0.758 339 K CB -1.319 31.195 32.500 0.022 0.000 1.260 339 K HN 0.330 nan 8.250 nan 0.000 0.481 340 L N 0.810 121.990 121.223 -0.072 0.000 2.291 340 L HA -0.059 4.278 4.340 -0.005 0.000 0.214 340 L C 1.117 177.878 176.870 -0.181 0.000 1.120 340 L CA 1.820 56.588 54.840 -0.120 0.000 0.799 340 L CB -0.094 41.897 42.059 -0.114 0.000 0.925 340 L HN 0.485 nan 8.230 nan 0.000 0.446 341 E N -3.144 116.929 120.200 -0.211 0.000 2.449 341 E HA 0.234 4.581 4.350 -0.005 0.000 0.278 341 E C -1.173 175.215 176.600 -0.353 0.000 1.059 341 E CA -0.870 55.328 56.400 -0.337 0.000 0.854 341 E CB 0.514 30.105 29.700 -0.182 0.000 1.465 341 E HN -0.002 nan 8.360 nan 0.000 0.462 342 H N 1.018 120.067 119.070 -0.036 0.000 2.597 342 H HA 0.285 4.838 4.556 -0.005 0.000 0.303 342 H C -0.825 174.354 175.328 -0.248 0.000 1.057 342 H CA -0.215 55.751 56.048 -0.137 0.000 1.261 342 H CB 0.316 30.070 29.762 -0.014 0.000 1.397 342 H HN 0.414 nan 8.280 nan 0.000 0.461 343 H N 4.846 123.584 119.070 -0.554 0.000 2.854 343 H HA 0.171 4.724 4.556 -0.005 0.000 0.275 343 H C -1.140 173.839 175.328 -0.581 0.000 1.198 343 H CA -0.528 55.304 56.048 -0.359 0.000 1.489 343 H CB 0.214 29.916 29.762 -0.100 0.000 1.519 343 H HN 0.665 nan 8.280 nan 0.000 0.503 344 H N 5.530 124.362 119.070 -0.397 0.000 2.866 344 H HA 0.304 4.857 4.556 -0.005 0.000 0.287 344 H C -0.179 174.773 175.328 -0.626 0.000 1.106 344 H CA -0.481 55.360 56.048 -0.344 0.000 1.396 344 H CB 0.616 30.262 29.762 -0.194 0.000 1.469 344 H HN 0.668 nan 8.280 nan 0.000 0.500 345 H N 1.427 120.457 119.070 -0.068 0.000 2.869 345 H HA 0.320 4.873 4.556 -0.005 0.000 0.342 345 H C -0.254 175.148 175.328 0.122 0.000 1.250 345 H CA -0.661 55.365 56.048 -0.037 0.000 1.217 345 H CB 2.698 32.391 29.762 -0.116 0.000 1.917 345 H HN 0.746 nan 8.280 nan 0.000 0.586 346 H N -1.097 118.082 119.070 0.182 0.000 2.894 346 H HA 0.461 5.014 4.556 -0.005 0.000 0.367 346 H C -1.262 174.064 175.328 -0.003 0.000 1.144 346 H CA -0.584 55.548 56.048 0.139 0.000 1.180 346 H CB 1.485 31.288 29.762 0.068 0.000 1.758 346 H HN 0.471 nan 8.280 nan 0.000 0.541 347 H N 0.000 119.192 119.070 0.204 0.000 2.539 347 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 347 H CA 0.000 56.131 56.048 0.139 0.000 1.023 347 H CB 0.000 29.829 29.762 0.112 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496