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 3ovg_1_F DATA FIRST_RESID 3 DATA SEQUENCE NKFARTVLGD IPVEKLGITD CHDHFIKNGG PEVEEHIDFL XLNVDASIKE DATA SEQUENCE FKEFIDRGGS TIVTXDPPNV GRDVLKTLEI ANAVKNLGGN VIXSTGFHKA DATA SEQUENCE KFYDKYSSWL AVVPTEEIVK XCVAEIEEGX DEYNYNGPVV KRSKAKAGII DATA SEQUENCE XAGTGYGAID RLELKALEVA ARTSILTGCP ILVHTQLGTX ALEVAKHLIG DATA SEQUENCE FGANPDKIQI SHLNKNPDKY YYEKVIKETG VTLCFDGPDR VKYYPDSLLA DATA SEQUENCE ENIKYLVDKG LQKHITLSLD AGRILYQRNY GLTKGKQTFG LAYLFDRFLP DATA SEQUENCE LLKQVGVSKE AIFDILVNNP KRVLAFDEKR NFDPLKVSKE VLELKKELNL DATA SEQUENCE N 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.570 175.510 0.100 0.000 1.280 3 N CA 0.000 53.093 53.050 0.072 0.000 0.885 3 N CB 0.000 38.529 38.487 0.070 0.000 1.341 4 K N 1.083 121.519 120.400 0.061 0.000 2.237 4 K HA 0.361 4.681 4.320 -0.001 0.000 0.270 4 K C 0.261 176.913 176.600 0.087 0.000 1.015 4 K CA -0.106 56.189 56.287 0.013 0.000 0.949 4 K CB 0.408 32.886 32.500 -0.037 0.000 0.976 4 K HN 0.128 nan 8.250 nan 0.000 0.472 5 F N -1.183 118.795 119.950 0.046 0.000 2.598 5 F HA 0.780 5.307 4.527 -0.000 0.000 0.327 5 F C -0.533 175.315 175.800 0.079 0.000 1.057 5 F CA -1.481 56.532 58.000 0.022 0.000 0.957 5 F CB 1.185 40.155 39.000 -0.051 0.000 1.278 5 F HN 0.400 nan 8.300 nan 0.000 0.484 6 A N 1.911 124.911 122.820 0.299 0.000 2.340 6 A HA 0.733 5.053 4.320 -0.001 0.000 0.331 6 A C -0.808 176.960 177.584 0.307 0.000 1.140 6 A CA -1.120 51.090 52.037 0.288 0.000 0.801 6 A CB 1.222 20.330 19.000 0.180 0.000 1.234 6 A HN 0.927 nan 8.150 nan 0.000 0.469 7 R N 1.602 122.279 120.500 0.294 0.000 2.280 7 R HA 0.381 4.720 4.340 -0.001 0.000 0.326 7 R C 0.213 176.588 176.300 0.125 0.000 1.080 7 R CA 0.221 56.404 56.100 0.138 0.000 1.002 7 R CB 0.188 30.521 30.300 0.055 0.000 1.136 7 R HN 0.900 nan 8.270 nan 0.000 0.509 8 T N -0.479 114.123 114.554 0.079 0.000 2.847 8 T HA 0.099 4.449 4.350 -0.001 0.000 0.279 8 T C 1.564 176.287 174.700 0.040 0.000 0.984 8 T CA -0.408 61.735 62.100 0.071 0.000 0.988 8 T CB 1.422 70.331 68.868 0.069 0.000 1.040 8 T HN 0.319 nan 8.240 nan 0.000 0.528 9 V N -0.532 119.407 119.914 0.042 0.000 2.913 9 V HA 0.087 4.207 4.120 -0.001 0.000 0.260 9 V C 1.450 177.544 176.094 -0.000 0.000 1.098 9 V CA 0.910 63.222 62.300 0.020 0.000 1.121 9 V CB -1.104 30.735 31.823 0.028 0.000 0.714 9 V HN 0.624 nan 8.190 nan 0.000 0.487 10 L N 1.446 122.669 121.223 -0.000 0.000 2.700 10 L HA 0.754 5.094 4.340 -0.001 0.000 0.234 10 L C 0.931 177.784 176.870 -0.028 0.000 1.156 10 L CA 0.508 55.338 54.840 -0.017 0.000 0.946 10 L CB -0.472 41.578 42.059 -0.016 0.000 1.216 10 L HN 0.741 nan 8.230 nan 0.000 0.493 11 G N -1.152 107.629 108.800 -0.032 0.000 2.357 11 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.643 11 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.643 11 G C -1.425 173.434 174.900 -0.069 0.000 1.358 11 G CA -1.136 43.925 45.100 -0.065 0.000 0.986 11 G HN -0.076 nan 8.290 nan 0.000 0.620 12 D N 0.384 120.696 120.400 -0.148 0.000 2.458 12 D HA 0.432 5.072 4.640 -0.001 0.000 0.243 12 D C 1.093 177.358 176.300 -0.058 0.000 1.146 12 D CA 0.800 54.700 54.000 -0.167 0.000 0.877 12 D CB 0.844 41.331 40.800 -0.521 0.000 1.176 12 D HN 0.794 nan 8.370 nan 0.000 0.461 13 I N -1.204 119.395 120.570 0.049 0.000 2.693 13 I HA 0.594 4.764 4.170 -0.001 0.000 0.303 13 I C -2.771 173.420 176.117 0.124 0.000 1.025 13 I CA -2.909 58.431 61.300 0.066 0.000 1.086 13 I CB 2.347 40.387 38.000 0.067 0.000 1.268 13 I HN -0.047 nan 8.210 nan 0.000 0.440 14 P HA 0.014 nan 4.420 nan 0.000 0.268 14 P C 1.163 178.521 177.300 0.097 0.000 1.204 14 P CA -0.368 62.795 63.100 0.106 0.000 0.768 14 P CB 0.934 32.677 31.700 0.071 0.000 0.842 15 V N 1.171 121.141 119.914 0.093 0.000 2.546 15 V HA -0.272 3.847 4.120 -0.001 0.000 0.254 15 V C 1.463 177.591 176.094 0.057 0.000 1.076 15 V CA 1.795 64.135 62.300 0.067 0.000 1.087 15 V CB -1.507 30.341 31.823 0.041 0.000 0.674 15 V HN 0.320 nan 8.190 nan 0.000 0.470 16 E N 0.859 121.094 120.200 0.058 0.000 2.333 16 E HA -0.117 4.233 4.350 -0.001 0.000 0.198 16 E C 2.047 178.684 176.600 0.061 0.000 1.007 16 E CA 1.250 57.685 56.400 0.058 0.000 0.845 16 E CB -0.373 29.362 29.700 0.058 0.000 0.766 16 E HN 0.801 nan 8.360 nan 0.000 0.507 17 K N 0.249 120.687 120.400 0.063 0.000 2.393 17 K HA 0.089 4.409 4.320 -0.001 0.000 0.193 17 K C 1.409 178.055 176.600 0.076 0.000 1.026 17 K CA 0.019 56.345 56.287 0.065 0.000 1.064 17 K CB 0.164 32.700 32.500 0.061 0.000 0.833 17 K HN 0.094 nan 8.250 nan 0.000 0.521 18 L N 0.769 122.037 121.223 0.075 0.000 2.042 18 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 18 L C 1.497 178.420 176.870 0.088 0.000 1.076 18 L CA 1.181 56.071 54.840 0.084 0.000 0.749 18 L CB -1.015 41.081 42.059 0.062 0.000 0.893 18 L HN 0.531 nan 8.230 nan 0.000 0.432 19 G N 0.185 109.022 108.800 0.061 0.000 2.578 19 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.284 19 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.284 19 G C -0.016 174.907 174.900 0.039 0.000 1.283 19 G CA -0.062 45.069 45.100 0.053 0.000 0.944 19 G HN 0.193 nan 8.290 nan 0.000 0.558 20 I N 1.513 122.119 120.570 0.060 0.000 2.587 20 I HA 0.289 4.459 4.170 -0.001 0.000 0.284 20 I C 0.463 176.700 176.117 0.199 0.000 1.134 20 I CA 0.580 61.931 61.300 0.085 0.000 1.410 20 I CB 0.573 38.641 38.000 0.113 0.000 1.392 20 I HN 0.394 nan 8.210 nan 0.000 0.545 21 T N 4.618 119.278 114.554 0.177 0.000 2.840 21 T HA 0.145 4.494 4.350 -0.001 0.000 0.287 21 T C -0.528 174.286 174.700 0.191 0.000 0.991 21 T CA -0.543 61.681 62.100 0.206 0.000 0.964 21 T CB 1.268 70.195 68.868 0.098 0.000 0.954 21 T HN 0.458 nan 8.240 nan 0.000 0.438 22 D N 1.943 122.470 120.400 0.212 0.000 2.380 22 D HA 0.158 4.797 4.640 -0.001 0.000 0.230 22 D C 0.636 176.924 176.300 -0.019 0.000 1.154 22 D CA -0.782 53.255 54.000 0.061 0.000 0.859 22 D CB 0.460 41.176 40.800 -0.141 0.000 1.045 22 D HN 0.494 nan 8.370 nan 0.000 0.495 23 C N 3.155 122.450 119.300 -0.008 0.000 2.576 23 C HA 0.134 4.594 4.460 -0.001 0.000 0.267 23 C C 0.862 175.844 174.990 -0.014 0.000 1.364 23 C CA -0.058 58.945 59.018 -0.024 0.000 1.723 23 C CB -1.940 25.779 27.740 -0.034 0.000 1.778 23 C HN 0.675 nan 8.230 nan 0.000 0.572 24 H N -0.102 118.876 119.070 -0.153 0.000 3.278 24 H HA 0.345 4.900 4.556 -0.001 0.000 0.326 24 H C -1.485 173.695 175.328 -0.248 0.000 1.113 24 H CA -0.138 55.797 56.048 -0.188 0.000 1.553 24 H CB 0.355 30.036 29.762 -0.136 0.000 1.997 24 H HN 0.138 nan 8.280 nan 0.000 0.456 25 D N 1.545 121.815 120.400 -0.217 0.000 2.838 25 D HA 0.331 4.971 4.640 -0.001 0.000 0.334 25 D C -1.154 174.672 176.300 -0.790 0.000 1.315 25 D CA -0.327 53.454 54.000 -0.364 0.000 0.917 25 D CB 1.985 42.546 40.800 -0.399 0.000 1.435 25 D HN 0.615 nan 8.370 nan 0.000 0.517 26 H N -0.535 118.344 119.070 -0.318 0.000 3.042 26 H HA 0.335 4.890 4.556 -0.001 0.000 0.346 26 H C -0.492 174.552 175.328 -0.473 0.000 1.294 26 H CA -0.262 55.648 56.048 -0.231 0.000 1.141 26 H CB 1.432 31.157 29.762 -0.062 0.000 1.872 26 H HN 0.298 nan 8.280 nan 0.000 0.541 27 F N -0.355 119.722 119.950 0.212 0.000 2.411 27 F HA 0.274 4.800 4.527 -0.001 0.000 0.286 27 F C 0.360 176.306 175.800 0.243 0.000 0.858 27 F CA 0.240 58.385 58.000 0.242 0.000 1.080 27 F CB 0.893 40.025 39.000 0.219 0.000 0.961 27 F HN 0.233 nan 8.300 nan 0.000 0.742 28 I N 2.013 122.816 120.570 0.387 0.000 2.362 28 I HA 0.301 4.471 4.170 -0.001 0.000 0.289 28 I C -0.640 175.575 176.117 0.162 0.000 0.994 28 I CA -0.528 60.927 61.300 0.257 0.000 1.158 28 I CB 1.270 39.399 38.000 0.214 0.000 1.315 28 I HN 0.031 nan 8.210 nan 0.000 0.451 29 K N 5.237 125.693 120.400 0.095 0.000 2.575 29 K HA 0.242 4.562 4.320 -0.001 0.000 0.236 29 K C -0.212 176.406 176.600 0.030 0.000 0.976 29 K CA -0.291 56.019 56.287 0.038 0.000 0.985 29 K CB 1.594 34.085 32.500 -0.016 0.000 1.198 29 K HN 0.500 nan 8.250 nan 0.000 0.464 30 N N 2.943 121.662 118.700 0.031 0.000 2.767 30 N HA 0.118 4.857 4.740 -0.001 0.000 0.238 30 N C 0.213 175.723 175.510 0.000 0.000 1.083 30 N CA 0.250 53.317 53.050 0.028 0.000 0.964 30 N CB 0.463 38.974 38.487 0.040 0.000 1.252 30 N HN 0.822 nan 8.380 nan 0.000 0.512 31 G N 2.049 110.842 108.800 -0.011 0.000 2.601 31 G HA2 0.045 4.004 3.960 -0.001 0.000 0.252 31 G HA3 0.045 4.004 3.960 -0.001 0.000 0.252 31 G C 0.239 175.093 174.900 -0.077 0.000 1.294 31 G CA -0.412 44.669 45.100 -0.033 0.000 0.912 31 G HN 1.265 nan 8.290 nan 0.000 0.574 32 G N -2.598 106.147 108.800 -0.091 0.000 2.710 32 G HA2 0.260 4.219 3.960 -0.001 0.000 0.668 32 G HA3 0.260 4.219 3.960 -0.001 0.000 0.668 32 G C -1.199 173.564 174.900 -0.229 0.000 1.320 32 G CA 0.508 45.516 45.100 -0.152 0.000 0.860 32 G HN 1.138 nan 8.290 nan 0.000 0.538 33 P HA 0.038 nan 4.420 nan 0.000 0.218 33 P C 1.552 178.551 177.300 -0.501 0.000 1.149 33 P CA 1.559 64.450 63.100 -0.348 0.000 0.817 33 P CB 0.113 31.605 31.700 -0.347 0.000 0.785 34 E N -0.484 119.201 120.200 -0.858 0.000 2.077 34 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 34 E C 1.848 178.206 176.600 -0.404 0.000 0.989 34 E CA 1.041 56.909 56.400 -0.887 0.000 0.800 34 E CB -0.396 28.670 29.700 -1.057 0.000 0.746 34 E HN 0.021 nan 8.360 nan 0.000 0.452 35 V N 1.747 121.538 119.914 -0.205 0.000 2.720 35 V HA -0.184 3.935 4.120 -0.001 0.000 0.256 35 V C 2.031 178.141 176.094 0.027 0.000 1.082 35 V CA 1.332 63.639 62.300 0.013 0.000 1.101 35 V CB -0.340 31.477 31.823 -0.010 0.000 0.693 35 V HN 0.177 nan 8.190 nan 0.000 0.479 36 E N 0.070 120.246 120.200 -0.041 0.000 2.204 36 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 36 E C 2.172 178.794 176.600 0.036 0.000 0.989 36 E CA 0.848 57.242 56.400 -0.010 0.000 0.824 36 E CB -0.046 29.639 29.700 -0.026 0.000 0.756 36 E HN 0.707 nan 8.360 nan 0.000 0.477 37 E N -0.693 119.549 120.200 0.070 0.000 2.112 37 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 37 E C 0.652 177.422 176.600 0.284 0.000 0.979 37 E CA 0.625 57.122 56.400 0.160 0.000 0.814 37 E CB 0.287 30.081 29.700 0.156 0.000 0.762 37 E HN 0.109 nan 8.360 nan 0.000 0.460 38 H N -0.968 118.263 119.070 0.268 0.000 3.129 38 H HA 0.030 4.586 4.556 -0.000 0.000 0.342 38 H C 0.238 175.619 175.328 0.088 0.000 1.092 38 H CA -0.538 55.602 56.048 0.153 0.000 1.310 38 H CB 1.321 31.126 29.762 0.072 0.000 1.932 38 H HN -0.018 nan 8.280 nan 0.000 0.507 39 I N 3.045 123.614 120.570 -0.001 0.000 2.399 39 I HA -0.223 3.947 4.170 -0.001 0.000 0.254 39 I C 1.367 177.523 176.117 0.065 0.000 1.146 39 I CA 1.586 62.904 61.300 0.030 0.000 1.412 39 I CB -0.250 37.719 38.000 -0.052 0.000 1.076 39 I HN 0.540 nan 8.210 nan 0.000 0.432 40 D N -0.299 120.198 120.400 0.162 0.000 2.263 40 D HA -0.173 4.466 4.640 -0.001 0.000 0.208 40 D C 1.879 177.921 176.300 -0.431 0.000 0.971 40 D CA 1.134 54.995 54.000 -0.231 0.000 0.867 40 D CB -0.269 40.211 40.800 -0.533 0.000 0.929 40 D HN 0.378 nan 8.370 nan 0.000 0.492 41 F N 0.077 119.965 119.950 -0.103 0.000 2.604 41 F HA 0.082 4.608 4.527 -0.001 0.000 0.298 41 F C 1.203 176.913 175.800 -0.151 0.000 1.131 41 F CA -0.181 57.720 58.000 -0.164 0.000 1.457 41 F CB -0.351 38.560 39.000 -0.148 0.000 1.095 41 F HN -0.051 nan 8.300 nan 0.000 0.574 45 N N 0.782 119.649 118.700 0.277 0.000 2.609 45 N HA 0.253 4.993 4.740 -0.001 0.000 0.234 45 N C 0.830 176.305 175.510 -0.059 0.000 1.001 45 N CA -0.033 53.030 53.050 0.021 0.000 0.926 45 N CB 1.868 40.264 38.487 -0.151 0.000 1.130 45 N HN -0.125 nan 8.380 nan 0.000 0.510 46 V N 2.703 122.611 119.914 -0.011 0.000 2.332 46 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 46 V C 1.541 177.581 176.094 -0.091 0.000 1.055 46 V CA 1.640 63.921 62.300 -0.032 0.000 1.038 46 V CB -0.196 31.618 31.823 -0.015 0.000 0.651 46 V HN 0.576 nan 8.190 nan 0.000 0.450 47 D N 0.291 120.636 120.400 -0.093 0.000 2.117 47 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 47 D C 2.239 178.463 176.300 -0.128 0.000 0.987 47 D CA 1.646 55.590 54.000 -0.093 0.000 0.829 47 D CB -0.314 40.445 40.800 -0.069 0.000 0.961 47 D HN 0.444 nan 8.370 nan 0.000 0.460 48 A N 0.609 123.298 122.820 -0.218 0.000 1.933 48 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 48 A C 2.462 179.910 177.584 -0.227 0.000 1.175 48 A CA 1.746 53.605 52.037 -0.298 0.000 0.628 48 A CB -0.472 18.158 19.000 -0.617 0.000 0.814 48 A HN 0.143 nan 8.150 nan 0.000 0.444 49 S N -0.110 115.456 115.700 -0.223 0.000 2.356 49 S HA -0.113 4.356 4.470 -0.001 0.000 0.223 49 S C 1.816 176.292 174.600 -0.206 0.000 1.032 49 S CA 1.442 59.599 58.200 -0.073 0.000 1.005 49 S CB -0.508 62.649 63.200 -0.072 0.000 0.867 49 S HN 0.550 nan 8.310 nan 0.000 0.449 50 I N 1.581 122.050 120.570 -0.168 0.000 2.151 50 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 50 I C 2.365 178.488 176.117 0.010 0.000 1.080 50 I CA 1.387 62.627 61.300 -0.100 0.000 1.339 50 I CB -0.348 37.593 38.000 -0.097 0.000 1.039 50 I HN 0.241 nan 8.210 nan 0.000 0.409 51 K N 0.192 120.600 120.400 0.012 0.000 2.097 51 K HA -0.242 4.077 4.320 -0.001 0.000 0.206 51 K C 2.075 178.760 176.600 0.141 0.000 1.049 51 K CA 1.533 57.856 56.287 0.060 0.000 0.933 51 K CB -0.145 32.375 32.500 0.033 0.000 0.717 51 K HN 0.175 nan 8.250 nan 0.000 0.442 52 E N 0.537 120.846 120.200 0.181 0.000 2.072 52 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 52 E C 1.617 178.443 176.600 0.377 0.000 0.985 52 E CA 0.907 57.482 56.400 0.292 0.000 0.801 52 E CB -0.172 29.769 29.700 0.402 0.000 0.750 52 E HN 0.151 nan 8.360 nan 0.000 0.452 53 F N 1.432 121.499 119.950 0.194 0.000 2.126 53 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 53 F C 1.844 177.784 175.800 0.234 0.000 1.096 53 F CA 1.526 59.655 58.000 0.215 0.000 1.255 53 F CB -0.130 38.837 39.000 -0.054 0.000 0.997 53 F HN -0.019 nan 8.300 nan 0.000 0.479 54 K N -0.130 120.495 120.400 0.375 0.000 2.148 54 K HA -0.166 4.154 4.320 -0.001 0.000 0.204 54 K C 1.930 178.657 176.600 0.212 0.000 1.050 54 K CA 1.614 58.040 56.287 0.231 0.000 0.942 54 K CB -0.213 32.355 32.500 0.115 0.000 0.724 54 K HN 0.377 nan 8.250 nan 0.000 0.446 55 E N 0.188 120.527 120.200 0.232 0.000 2.072 55 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 55 E C 1.821 178.539 176.600 0.198 0.000 0.985 55 E CA 0.960 57.475 56.400 0.191 0.000 0.801 55 E CB -0.197 29.630 29.700 0.211 0.000 0.750 55 E HN 0.226 nan 8.360 nan 0.000 0.452 56 F N 1.807 121.849 119.950 0.154 0.000 2.095 56 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 56 F C 2.028 177.839 175.800 0.019 0.000 1.104 56 F CA 1.467 59.548 58.000 0.135 0.000 1.232 56 F CB -0.146 38.973 39.000 0.198 0.000 0.987 56 F HN -0.103 nan 8.300 nan 0.000 0.475 57 I N 0.185 120.869 120.570 0.190 0.000 2.252 57 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 57 I C 2.438 178.486 176.117 -0.116 0.000 1.102 57 I CA 1.797 63.113 61.300 0.026 0.000 1.385 57 I CB -0.766 37.341 38.000 0.179 0.000 1.064 57 I HN 0.265 nan 8.210 nan 0.000 0.414 58 D N 1.264 121.629 120.400 -0.059 0.000 2.158 58 D HA -0.224 4.416 4.640 -0.001 0.000 0.197 58 D C 1.940 178.116 176.300 -0.207 0.000 0.995 58 D CA 1.176 55.123 54.000 -0.088 0.000 0.846 58 D CB 0.101 40.886 40.800 -0.025 0.000 0.941 58 D HN 0.181 nan 8.370 nan 0.000 0.456 59 R N -0.655 119.611 120.500 -0.389 0.000 2.307 59 R HA 0.092 4.431 4.340 -0.001 0.000 0.199 59 R C 1.687 177.477 176.300 -0.850 0.000 1.000 59 R CA 0.870 56.561 56.100 -0.681 0.000 1.023 59 R CB 0.027 29.671 30.300 -1.093 0.000 0.908 59 R HN 0.430 nan 8.270 nan 0.000 0.473 60 G N -0.892 107.527 108.800 -0.635 0.000 2.260 60 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.179 60 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.179 60 G C 0.480 175.161 174.900 -0.364 0.000 1.002 60 G CA -0.309 44.556 45.100 -0.393 0.000 0.677 60 G HN 0.567 nan 8.290 nan 0.000 0.486 61 G N -0.074 108.297 108.800 -0.715 0.000 2.539 61 G HA2 0.547 4.506 3.960 -0.001 0.000 0.258 61 G HA3 0.547 4.506 3.960 -0.001 0.000 0.258 61 G C 0.713 175.493 174.900 -0.200 0.000 1.202 61 G CA 0.959 45.589 45.100 -0.783 0.000 0.851 61 G HN 0.591 nan 8.290 nan 0.000 0.556 62 S N -0.973 114.839 115.700 0.187 0.000 2.931 62 S HA 0.200 4.669 4.470 -0.001 0.000 0.251 62 S C 0.779 175.710 174.600 0.551 0.000 1.078 62 S CA 0.287 58.692 58.200 0.342 0.000 0.835 62 S CB 0.562 63.876 63.200 0.190 0.000 0.798 62 S HN 0.588 nan 8.310 nan 0.000 0.495 63 T N 2.329 117.188 114.554 0.509 0.000 2.829 63 T HA 0.684 5.034 4.350 -0.001 0.000 0.280 63 T C -0.878 173.981 174.700 0.264 0.000 0.999 63 T CA -0.223 62.100 62.100 0.372 0.000 0.983 63 T CB 1.371 70.376 68.868 0.229 0.000 0.968 63 T HN 0.093 nan 8.240 nan 0.000 0.446 64 I N 2.532 123.191 120.570 0.147 0.000 2.466 64 I HA 0.369 4.539 4.170 -0.001 0.000 0.289 64 I C -0.623 175.483 176.117 -0.018 0.000 1.026 64 I CA -1.143 60.095 61.300 -0.103 0.000 1.078 64 I CB 2.148 39.894 38.000 -0.424 0.000 1.249 64 I HN 0.275 nan 8.210 nan 0.000 0.429 65 V N 5.240 125.112 119.914 -0.070 0.000 2.368 65 V HA 0.238 4.358 4.120 -0.001 0.000 0.266 65 V C 0.731 176.730 176.094 -0.159 0.000 1.045 65 V CA -0.414 61.845 62.300 -0.068 0.000 0.899 65 V CB 0.877 32.656 31.823 -0.074 0.000 1.006 65 V HN 0.888 nan 8.190 nan 0.000 0.470 69 P HA 0.201 nan 4.420 nan 0.000 0.274 69 P C -1.836 175.487 177.300 0.038 0.000 1.246 69 P CA -1.370 61.742 63.100 0.019 0.000 0.795 69 P CB 0.420 32.153 31.700 0.054 0.000 1.006 70 P HA -0.193 nan 4.420 nan 0.000 0.216 70 P C 0.806 178.158 177.300 0.087 0.000 1.153 70 P CA 1.750 64.857 63.100 0.011 0.000 0.858 70 P CB -0.213 31.481 31.700 -0.010 0.000 0.789 71 N N -0.848 117.963 118.700 0.186 0.000 2.467 71 N HA 0.020 4.760 4.740 -0.001 0.000 0.184 71 N C 0.035 175.573 175.510 0.046 0.000 1.106 71 N CA 0.477 53.648 53.050 0.203 0.000 0.892 71 N CB 0.451 39.218 38.487 0.468 0.000 0.969 71 N HN 0.086 nan 8.380 nan 0.000 0.454 72 V N 0.166 120.095 119.914 0.026 0.000 2.315 72 V HA 0.459 4.578 4.120 -0.001 0.000 0.265 72 V C 1.013 177.066 176.094 -0.068 0.000 1.019 72 V CA -0.254 61.983 62.300 -0.104 0.000 0.824 72 V CB 0.546 32.311 31.823 -0.096 0.000 1.072 72 V HN 0.362 nan 8.190 nan 0.000 0.448 73 G N 3.436 112.192 108.800 -0.074 0.000 2.284 73 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.247 73 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.247 73 G C 0.652 175.563 174.900 0.018 0.000 1.012 73 G CA 0.343 45.420 45.100 -0.039 0.000 0.618 73 G HN 0.641 nan 8.290 nan 0.000 0.521 74 R N 1.384 121.902 120.500 0.030 0.000 2.585 74 R HA 0.347 4.687 4.340 -0.001 0.000 0.275 74 R C -1.170 175.152 176.300 0.036 0.000 1.018 74 R CA 0.573 56.698 56.100 0.042 0.000 1.072 74 R CB 0.256 30.570 30.300 0.023 0.000 0.953 74 R HN 0.162 nan 8.270 nan 0.000 0.419 75 D N 4.259 124.689 120.400 0.050 0.000 2.421 75 D HA 0.099 4.738 4.640 -0.001 0.000 0.254 75 D C 0.669 176.992 176.300 0.038 0.000 1.238 75 D CA -0.401 53.627 54.000 0.047 0.000 0.919 75 D CB 1.852 42.692 40.800 0.066 0.000 1.152 75 D HN 0.297 nan 8.370 nan 0.000 0.552 76 V N 4.107 124.027 119.914 0.009 0.000 2.307 76 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 76 V C 2.567 178.663 176.094 0.003 0.000 1.045 76 V CA 1.188 63.485 62.300 -0.006 0.000 1.024 76 V CB -0.345 31.450 31.823 -0.046 0.000 0.651 76 V HN 0.591 nan 8.190 nan 0.000 0.449 77 L N -0.426 120.799 121.223 0.002 0.000 1.989 77 L HA -0.225 4.114 4.340 -0.001 0.000 0.211 77 L C 2.616 179.495 176.870 0.014 0.000 1.071 77 L CA 1.921 56.763 54.840 0.003 0.000 0.749 77 L CB -0.672 41.392 42.059 0.009 0.000 0.890 77 L HN 0.261 nan 8.230 nan 0.000 0.431 78 K N -0.737 119.682 120.400 0.031 0.000 2.097 78 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 78 K C 2.053 178.682 176.600 0.047 0.000 1.050 78 K CA 1.647 57.958 56.287 0.040 0.000 0.938 78 K CB -0.163 32.374 32.500 0.062 0.000 0.718 78 K HN 0.298 nan 8.250 nan 0.000 0.442 79 T N 1.913 116.506 114.554 0.065 0.000 2.821 79 T HA -0.056 4.293 4.350 -0.001 0.000 0.267 79 T C 1.805 176.534 174.700 0.048 0.000 1.046 79 T CA 0.740 62.892 62.100 0.086 0.000 1.139 79 T CB -0.083 68.854 68.868 0.116 0.000 0.871 79 T HN 0.110 nan 8.240 nan 0.000 0.454 80 L N 0.786 122.023 121.223 0.024 0.000 2.042 80 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 80 L C 2.783 179.642 176.870 -0.017 0.000 1.076 80 L CA 1.495 56.336 54.840 0.001 0.000 0.749 80 L CB -0.499 41.555 42.059 -0.008 0.000 0.893 80 L HN 0.364 nan 8.230 nan 0.000 0.432 81 E N 0.126 120.317 120.200 -0.016 0.000 2.070 81 E HA -0.268 4.081 4.350 -0.001 0.000 0.197 81 E C 2.202 178.766 176.600 -0.059 0.000 1.004 81 E CA 1.594 57.975 56.400 -0.032 0.000 0.805 81 E CB -0.193 29.494 29.700 -0.021 0.000 0.744 81 E HN 0.510 nan 8.360 nan 0.000 0.451 82 I N 1.089 121.624 120.570 -0.060 0.000 2.179 82 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 82 I C 2.608 178.631 176.117 -0.156 0.000 1.088 82 I CA 1.087 62.316 61.300 -0.118 0.000 1.357 82 I CB -0.365 37.558 38.000 -0.129 0.000 1.051 82 I HN 0.072 nan 8.210 nan 0.000 0.409 83 A N 0.831 123.598 122.820 -0.087 0.000 1.902 83 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 83 A C 2.118 179.619 177.584 -0.137 0.000 1.181 83 A CA 1.889 53.863 52.037 -0.104 0.000 0.623 83 A CB -0.723 18.268 19.000 -0.014 0.000 0.818 83 A HN 0.434 nan 8.150 nan 0.000 0.443 84 N N 0.228 118.871 118.700 -0.096 0.000 2.223 84 N HA -0.093 4.646 4.740 -0.001 0.000 0.185 84 N C 1.783 177.228 175.510 -0.107 0.000 1.016 84 N CA 1.339 54.337 53.050 -0.086 0.000 0.863 84 N CB -0.364 38.087 38.487 -0.060 0.000 0.983 84 N HN 0.480 nan 8.380 nan 0.000 0.429 85 A N 0.470 123.212 122.820 -0.130 0.000 2.119 85 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 85 A C 2.011 179.490 177.584 -0.175 0.000 1.153 85 A CA 1.231 53.189 52.037 -0.132 0.000 0.692 85 A CB -0.059 18.866 19.000 -0.125 0.000 0.799 85 A HN 0.227 nan 8.150 nan 0.000 0.458 86 V N -3.007 116.749 119.914 -0.262 0.000 3.432 86 V HA 0.110 4.230 4.120 -0.001 0.000 0.298 86 V C 1.599 177.549 176.094 -0.240 0.000 1.464 86 V CA 0.736 62.843 62.300 -0.322 0.000 1.046 86 V CB -0.364 31.045 31.823 -0.689 0.000 0.887 86 V HN 0.560 nan 8.190 nan 0.000 0.441 87 K N 1.471 121.764 120.400 -0.178 0.000 2.103 87 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 87 K C 1.492 178.048 176.600 -0.072 0.000 1.048 87 K CA 2.330 58.553 56.287 -0.106 0.000 0.930 87 K CB -0.714 31.741 32.500 -0.075 0.000 0.716 87 K HN 0.441 nan 8.250 nan 0.000 0.444 88 N N 0.645 119.302 118.700 -0.071 0.000 2.550 88 N HA 0.006 4.746 4.740 -0.001 0.000 0.186 88 N C 0.931 176.418 175.510 -0.039 0.000 1.110 88 N CA 0.718 53.740 53.050 -0.047 0.000 0.912 88 N CB 0.068 38.529 38.487 -0.043 0.000 0.968 88 N HN 0.292 nan 8.380 nan 0.000 0.448 89 L N -1.227 119.966 121.223 -0.051 0.000 2.667 89 L HA 0.299 4.639 4.340 -0.001 0.000 0.232 89 L C 1.113 177.977 176.870 -0.011 0.000 1.138 89 L CA -0.035 54.786 54.840 -0.031 0.000 0.921 89 L CB -0.072 41.964 42.059 -0.039 0.000 1.180 89 L HN 0.108 nan 8.230 nan 0.000 0.487 90 G N 0.258 109.051 108.800 -0.012 0.000 2.143 90 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.249 90 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.249 90 G C 0.569 175.498 174.900 0.048 0.000 0.981 90 G CA -0.123 44.988 45.100 0.018 0.000 0.665 90 G HN 0.514 nan 8.290 nan 0.000 0.528 91 G N -0.271 108.529 108.800 -0.001 0.000 2.406 91 G HA2 0.496 4.456 3.960 -0.001 0.000 0.251 91 G HA3 0.496 4.456 3.960 -0.001 0.000 0.251 91 G C -0.180 174.750 174.900 0.051 0.000 1.271 91 G CA 0.025 45.143 45.100 0.031 0.000 0.859 91 G HN 0.533 nan 8.290 nan 0.000 0.540 92 N N -0.270 118.563 118.700 0.221 0.000 2.269 92 N HA 0.516 5.256 4.740 -0.001 0.000 0.304 92 N C -0.984 174.708 175.510 0.302 0.000 1.072 92 N CA -0.698 52.467 53.050 0.192 0.000 0.802 92 N CB 2.945 41.529 38.487 0.162 0.000 1.348 92 N HN 0.276 nan 8.380 nan 0.000 0.484 93 V N 2.678 122.722 119.914 0.216 0.000 2.384 93 V HA 0.472 4.591 4.120 -0.001 0.000 0.287 93 V C 0.017 176.195 176.094 0.139 0.000 1.020 93 V CA -0.567 61.869 62.300 0.227 0.000 0.850 93 V CB 0.737 32.702 31.823 0.238 0.000 0.987 93 V HN 0.597 nan 8.190 nan 0.000 0.436 97 T N 1.691 116.226 114.554 -0.032 0.000 2.864 97 T HA 0.868 5.217 4.350 -0.001 0.000 0.276 97 T C 0.927 175.578 174.700 -0.081 0.000 1.006 97 T CA 1.337 63.410 62.100 -0.044 0.000 0.970 97 T CB 0.520 69.392 68.868 0.005 0.000 1.420 97 T HN 2.256 nan 8.240 nan 0.000 0.601 98 G N 0.205 108.909 108.800 -0.160 0.000 2.488 98 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.237 98 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.237 98 G C -0.978 173.545 174.900 -0.629 0.000 1.209 98 G CA 0.032 44.972 45.100 -0.266 0.000 0.929 98 G HN 0.807 nan 8.290 nan 0.000 0.578 99 F N -0.509 119.467 119.950 0.044 0.000 2.626 99 F HA 0.687 5.214 4.527 -0.001 0.000 0.311 99 F C 0.422 176.329 175.800 0.178 0.000 1.088 99 F CA -0.833 57.230 58.000 0.106 0.000 0.949 99 F CB 1.932 40.831 39.000 -0.168 0.000 1.322 99 F HN 0.698 nan 8.300 nan 0.000 0.461 100 H N 1.103 120.510 119.070 0.561 0.000 2.523 100 H HA 0.350 4.906 4.556 -0.001 0.000 0.317 100 H C -0.543 175.007 175.328 0.370 0.000 1.511 100 H CA -0.530 55.763 56.048 0.408 0.000 1.499 100 H CB 1.295 31.333 29.762 0.460 0.000 1.742 100 H HN 0.656 nan 8.280 nan 0.000 0.750 101 K N -0.288 120.407 120.400 0.491 0.000 2.336 101 K HA 0.251 4.571 4.320 -0.001 0.000 0.262 101 K C 0.820 177.539 176.600 0.198 0.000 0.992 101 K CA 0.188 56.591 56.287 0.194 0.000 0.927 101 K CB 0.497 32.995 32.500 -0.003 0.000 0.956 101 K HN 0.465 nan 8.250 nan 0.000 0.495 102 A N 1.850 124.734 122.820 0.106 0.000 2.024 102 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 102 A C 2.148 179.777 177.584 0.075 0.000 1.164 102 A CA 1.753 53.867 52.037 0.128 0.000 0.643 102 A CB -0.595 18.411 19.000 0.011 0.000 0.806 102 A HN 0.963 nan 8.150 nan 0.000 0.451 103 K N -1.341 118.975 120.400 -0.140 0.000 2.211 103 K HA -0.152 4.167 4.320 -0.001 0.000 0.204 103 K C 0.446 176.907 176.600 -0.232 0.000 1.047 103 K CA 1.394 57.517 56.287 -0.273 0.000 0.935 103 K CB -0.230 31.953 32.500 -0.528 0.000 0.728 103 K HN 0.429 nan 8.250 nan 0.000 0.452 104 F N -0.231 119.655 119.950 -0.108 0.000 2.692 104 F HA 0.193 4.720 4.527 -0.001 0.000 0.303 104 F C -0.411 175.033 175.800 -0.594 0.000 1.114 104 F CA -0.242 57.542 58.000 -0.360 0.000 1.361 104 F CB -0.099 38.585 39.000 -0.526 0.000 1.063 104 F HN -0.134 nan 8.300 nan 0.000 0.550 105 Y N -0.854 119.542 120.300 0.160 0.000 2.425 105 Y HA 0.244 4.793 4.550 -0.001 0.000 0.344 105 Y C 0.282 176.226 175.900 0.072 0.000 0.969 105 Y CA -1.987 56.194 58.100 0.134 0.000 1.052 105 Y CB 0.725 39.250 38.460 0.109 0.000 1.215 105 Y HN -0.202 nan 8.280 nan 0.000 0.451 106 D N 3.454 123.988 120.400 0.222 0.000 2.451 106 D HA -0.060 4.580 4.640 -0.001 0.000 0.254 106 D C 0.818 177.167 176.300 0.082 0.000 1.204 106 D CA 0.326 54.423 54.000 0.161 0.000 0.896 106 D CB 0.919 41.834 40.800 0.192 0.000 1.136 106 D HN 0.848 nan 8.370 nan 0.000 0.499 107 K N 3.135 123.484 120.400 -0.085 0.000 2.365 107 K HA -0.165 4.155 4.320 -0.001 0.000 0.199 107 K C 0.933 177.358 176.600 -0.291 0.000 1.045 107 K CA 1.062 57.197 56.287 -0.252 0.000 0.962 107 K CB -0.032 32.218 32.500 -0.416 0.000 0.759 107 K HN 0.397 nan 8.250 nan 0.000 0.469 108 Y N 1.300 121.625 120.300 0.042 0.000 2.343 108 Y HA 0.043 4.593 4.550 -0.001 0.000 0.294 108 Y C 2.124 178.049 175.900 0.042 0.000 1.122 108 Y CA 0.842 58.962 58.100 0.034 0.000 1.173 108 Y CB 0.499 38.979 38.460 0.033 0.000 1.077 108 Y HN 0.270 nan 8.280 nan 0.000 0.542 109 S N -1.467 114.363 115.700 0.216 0.000 2.893 109 S HA 0.190 4.659 4.470 -0.001 0.000 0.258 109 S C 0.398 175.101 174.600 0.170 0.000 1.034 109 S CA -0.241 58.059 58.200 0.167 0.000 1.167 109 S CB -0.702 62.591 63.200 0.155 0.000 1.137 109 S HN 0.190 nan 8.310 nan 0.000 0.650 110 S N 1.747 117.558 115.700 0.184 0.000 2.589 110 S HA 0.199 4.668 4.470 -0.001 0.000 0.265 110 S C 1.192 175.948 174.600 0.260 0.000 1.342 110 S CA -0.305 58.053 58.200 0.263 0.000 1.005 110 S CB 0.005 63.395 63.200 0.317 0.000 0.909 110 S HN 0.681 nan 8.310 nan 0.000 0.555 111 W N 2.064 123.427 121.300 0.105 0.000 2.402 111 W HA -0.047 4.613 4.660 -0.001 0.000 0.286 111 W C 1.265 177.770 176.519 -0.024 0.000 1.221 111 W CA 0.495 57.872 57.345 0.053 0.000 1.257 111 W CB -1.394 28.112 29.460 0.077 0.000 1.120 111 W HN 0.646 nan 8.180 nan 0.000 0.551 112 L N 2.903 123.841 121.223 -0.474 0.000 2.083 112 L HA -0.011 4.328 4.340 -0.001 0.000 0.209 112 L C 2.649 179.258 176.870 -0.435 0.000 1.083 112 L CA 3.117 57.483 54.840 -0.789 0.000 0.752 112 L CB -1.209 40.205 42.059 -1.075 0.000 0.899 112 L HN 0.012 nan 8.230 nan 0.000 0.433 113 A N -1.531 121.158 122.820 -0.218 0.000 1.898 113 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 113 A C 2.185 179.712 177.584 -0.096 0.000 1.181 113 A CA 2.030 53.984 52.037 -0.138 0.000 0.620 113 A CB -0.722 18.245 19.000 -0.054 0.000 0.819 113 A HN 0.302 nan 8.150 nan 0.000 0.442 114 V N -0.852 119.038 119.914 -0.039 0.000 3.263 114 V HA 0.065 4.184 4.120 -0.001 0.000 0.248 114 V C 0.606 176.700 176.094 0.001 0.000 1.145 114 V CA 0.386 62.688 62.300 0.004 0.000 1.107 114 V CB 0.667 32.526 31.823 0.059 0.000 0.797 114 V HN 0.212 nan 8.190 nan 0.000 0.467 115 V N 2.473 122.386 119.914 -0.002 0.000 2.546 115 V HA 0.268 4.387 4.120 -0.001 0.000 0.284 115 V C -2.220 173.845 176.094 -0.048 0.000 1.050 115 V CA -1.683 60.631 62.300 0.023 0.000 0.981 115 V CB 0.985 32.887 31.823 0.132 0.000 0.990 115 V HN 0.302 nan 8.190 nan 0.000 0.474 116 P HA 0.085 nan 4.420 nan 0.000 0.266 116 P C 1.111 178.362 177.300 -0.080 0.000 1.195 116 P CA 0.216 63.289 63.100 -0.047 0.000 0.768 116 P CB 0.413 32.104 31.700 -0.016 0.000 0.838 117 T N 1.195 115.680 114.554 -0.114 0.000 2.680 117 T HA -0.265 4.084 4.350 -0.001 0.000 0.268 117 T C 1.502 176.132 174.700 -0.117 0.000 1.033 117 T CA 1.808 63.814 62.100 -0.158 0.000 1.152 117 T CB -0.481 68.289 68.868 -0.162 0.000 0.859 117 T HN 0.604 nan 8.240 nan 0.000 0.452 118 E N 0.454 120.615 120.200 -0.064 0.000 2.077 118 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 118 E C 2.193 178.783 176.600 -0.016 0.000 0.989 118 E CA 1.046 57.425 56.400 -0.035 0.000 0.800 118 E CB 0.054 29.756 29.700 0.002 0.000 0.746 118 E HN 0.408 nan 8.360 nan 0.000 0.452 119 E N 0.454 120.653 120.200 -0.001 0.000 2.106 119 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 119 E C 2.246 178.884 176.600 0.064 0.000 0.984 119 E CA 0.798 57.219 56.400 0.035 0.000 0.806 119 E CB -0.201 29.530 29.700 0.052 0.000 0.750 119 E HN 0.471 nan 8.360 nan 0.000 0.458 120 I N 0.598 121.177 120.570 0.016 0.000 2.226 120 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 120 I C 2.439 178.579 176.117 0.037 0.000 1.100 120 I CA 0.642 61.943 61.300 0.002 0.000 1.374 120 I CB -0.286 37.559 38.000 -0.259 0.000 1.057 120 I HN -0.080 nan 8.210 nan 0.000 0.413 121 V N 0.737 120.635 119.914 -0.027 0.000 2.332 121 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 121 V C 1.529 177.641 176.094 0.030 0.000 1.055 121 V CA 1.527 63.809 62.300 -0.029 0.000 1.038 121 V CB -0.673 31.087 31.823 -0.105 0.000 0.651 121 V HN 0.360 nan 8.190 nan 0.000 0.450 125 V N 2.312 122.294 119.914 0.113 0.000 2.332 125 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 125 V C 2.769 178.931 176.094 0.112 0.000 1.055 125 V CA 2.818 65.176 62.300 0.097 0.000 1.038 125 V CB -1.017 30.850 31.823 0.074 0.000 0.651 125 V HN 0.660 nan 8.190 nan 0.000 0.450 126 A N -0.615 122.283 122.820 0.130 0.000 1.978 126 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 126 A C 2.197 179.847 177.584 0.109 0.000 1.170 126 A CA 1.850 53.960 52.037 0.122 0.000 0.636 126 A CB -0.412 18.678 19.000 0.151 0.000 0.810 126 A HN 0.642 nan 8.150 nan 0.000 0.448 127 E N -0.544 119.733 120.200 0.128 0.000 2.152 127 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 127 E C 1.724 178.360 176.600 0.059 0.000 0.983 127 E CA 0.743 57.176 56.400 0.056 0.000 0.818 127 E CB -0.131 29.578 29.700 0.015 0.000 0.758 127 E HN 0.546 nan 8.360 nan 0.000 0.467 128 I N 1.002 121.632 120.570 0.100 0.000 2.500 128 I HA -0.132 4.038 4.170 -0.001 0.000 0.252 128 I C 1.772 177.961 176.117 0.121 0.000 1.142 128 I CA 1.343 62.731 61.300 0.146 0.000 1.451 128 I CB -0.474 37.647 38.000 0.201 0.000 1.093 128 I HN 0.100 nan 8.210 nan 0.000 0.430 129 E N -0.202 120.053 120.200 0.092 0.000 2.399 129 E HA 0.018 4.367 4.350 -0.001 0.000 0.205 129 E C 1.531 178.147 176.600 0.027 0.000 0.906 129 E CA 0.139 56.577 56.400 0.062 0.000 0.998 129 E CB 0.569 30.317 29.700 0.079 0.000 1.002 129 E HN 0.499 nan 8.360 nan 0.000 0.501 130 E N 0.216 120.435 120.200 0.031 0.000 2.228 130 E HA 0.255 4.605 4.350 -0.001 0.000 0.197 130 E C 0.848 177.445 176.600 -0.005 0.000 0.909 130 E CA 0.331 56.738 56.400 0.012 0.000 0.911 130 E CB 1.215 30.929 29.700 0.024 0.000 0.887 130 E HN 0.092 nan 8.360 nan 0.000 0.481 134 E N 1.662 121.691 120.200 -0.286 0.000 2.268 134 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 134 E C 0.592 177.122 176.600 -0.116 0.000 0.995 134 E CA 0.861 57.121 56.400 -0.234 0.000 0.836 134 E CB 0.128 29.648 29.700 -0.300 0.000 0.763 134 E HN 0.492 nan 8.360 nan 0.000 0.491 135 Y N 0.522 120.786 120.300 -0.060 0.000 2.529 135 Y HA 0.080 4.629 4.550 -0.001 0.000 0.290 135 Y C 0.162 176.029 175.900 -0.056 0.000 1.177 135 Y CA -0.254 57.821 58.100 -0.042 0.000 1.305 135 Y CB -0.894 37.553 38.460 -0.021 0.000 1.047 135 Y HN 0.004 nan 8.280 nan 0.000 0.522 136 N N -1.661 117.033 118.700 -0.010 0.000 2.725 136 N HA -0.292 4.448 4.740 -0.001 0.000 0.249 136 N C -0.910 174.606 175.510 0.009 0.000 1.103 136 N CA 0.693 53.697 53.050 -0.078 0.000 0.707 136 N CB -1.868 36.616 38.487 -0.005 0.000 1.043 136 N HN 0.243 nan 8.380 nan 0.000 0.553 137 Y N -2.689 117.575 120.300 -0.061 0.000 4.079 137 Y HA -0.291 4.258 4.550 -0.001 0.000 0.223 137 Y C 1.433 177.188 175.900 -0.241 0.000 1.155 137 Y CA 0.945 58.907 58.100 -0.231 0.000 1.805 137 Y CB -2.546 35.736 38.460 -0.296 0.000 1.571 137 Y HN 0.671 nan 8.280 nan 0.000 0.654 138 N N -0.201 118.528 118.700 0.049 0.000 2.459 138 N HA 0.238 4.978 4.740 -0.001 0.000 0.181 138 N C 1.122 176.608 175.510 -0.040 0.000 1.046 138 N CA 1.508 54.567 53.050 0.014 0.000 0.904 138 N CB 0.217 38.720 38.487 0.026 0.000 0.964 138 N HN 0.553 nan 8.380 nan 0.000 0.444 139 G N -0.875 107.885 108.800 -0.067 0.000 2.561 139 G HA2 0.337 4.297 3.960 -0.001 0.000 0.310 139 G HA3 0.337 4.297 3.960 -0.001 0.000 0.310 139 G C -2.474 172.378 174.900 -0.080 0.000 1.292 139 G CA -0.515 44.540 45.100 -0.074 0.000 0.811 139 G HN -0.021 nan 8.290 nan 0.000 0.482 140 P HA 0.155 nan 4.420 nan 0.000 0.231 140 P C 0.283 177.582 177.300 -0.002 0.000 1.168 140 P CA 0.404 63.478 63.100 -0.043 0.000 0.779 140 P CB 0.542 32.224 31.700 -0.029 0.000 0.844 141 V N 1.286 121.217 119.914 0.028 0.000 2.427 141 V HA 0.244 4.364 4.120 -0.001 0.000 0.286 141 V C 0.269 176.507 176.094 0.239 0.000 1.034 141 V CA -0.626 61.734 62.300 0.101 0.000 0.893 141 V CB 2.164 34.027 31.823 0.066 0.000 0.982 141 V HN -0.232 nan 8.190 nan 0.000 0.452 142 V N 4.881 124.918 119.914 0.205 0.000 2.604 142 V HA 0.560 4.679 4.120 -0.001 0.000 0.305 142 V C -0.200 175.915 176.094 0.035 0.000 1.043 142 V CA -0.823 61.576 62.300 0.164 0.000 0.888 142 V CB 2.003 33.904 31.823 0.130 0.000 0.995 142 V HN 0.864 nan 8.190 nan 0.000 0.429 143 K N 4.702 124.975 120.400 -0.212 0.000 2.656 143 K HA 0.473 4.793 4.320 -0.001 0.000 0.241 143 K C -0.543 175.884 176.600 -0.288 0.000 0.967 143 K CA -0.636 55.461 56.287 -0.318 0.000 0.946 143 K CB 1.008 33.114 32.500 -0.656 0.000 1.164 143 K HN 0.650 nan 8.250 nan 0.000 0.459 144 R N 1.559 121.968 120.500 -0.152 0.000 2.390 144 R HA 0.112 4.451 4.340 -0.001 0.000 0.291 144 R C 0.286 176.512 176.300 -0.123 0.000 1.070 144 R CA -0.177 55.847 56.100 -0.125 0.000 1.014 144 R CB 1.520 31.782 30.300 -0.063 0.000 1.007 144 R HN 0.467 nan 8.270 nan 0.000 0.466 145 S N 1.042 116.669 115.700 -0.122 0.000 2.600 145 S HA 0.052 4.521 4.470 -0.001 0.000 0.265 145 S C 0.993 175.552 174.600 -0.068 0.000 1.325 145 S CA -0.294 57.849 58.200 -0.095 0.000 1.002 145 S CB 0.804 63.949 63.200 -0.091 0.000 0.921 145 S HN 0.557 nan 8.310 nan 0.000 0.554 146 K N 1.177 121.543 120.400 -0.057 0.000 2.296 146 K HA 0.143 4.462 4.320 -0.001 0.000 0.200 146 K C 0.742 177.316 176.600 -0.044 0.000 1.048 146 K CA 0.592 56.850 56.287 -0.047 0.000 0.966 146 K CB -0.210 32.264 32.500 -0.043 0.000 0.754 146 K HN 0.631 nan 8.250 nan 0.000 0.466 147 A N 2.335 125.129 122.820 -0.043 0.000 2.488 147 A HA 0.100 4.420 4.320 -0.001 0.000 0.249 147 A C -0.393 177.173 177.584 -0.031 0.000 1.083 147 A CA 0.132 52.149 52.037 -0.033 0.000 0.768 147 A CB 0.137 19.121 19.000 -0.028 0.000 1.017 147 A HN 0.119 nan 8.150 nan 0.000 0.496 148 K N 1.430 121.819 120.400 -0.018 0.000 2.118 148 K HA 0.616 4.935 4.320 -0.001 0.000 0.254 148 K C 0.168 176.782 176.600 0.025 0.000 0.961 148 K CA -0.415 55.872 56.287 -0.001 0.000 0.876 148 K CB 1.870 34.372 32.500 0.002 0.000 1.077 148 K HN 0.801 nan 8.250 nan 0.000 0.440 149 A N 0.503 123.346 122.820 0.038 0.000 2.407 149 A HA 0.388 4.708 4.320 -0.001 0.000 0.248 149 A C 0.867 178.534 177.584 0.140 0.000 1.082 149 A CA 0.157 52.229 52.037 0.059 0.000 0.785 149 A CB 0.155 19.176 19.000 0.035 0.000 1.020 149 A HN 0.914 nan 8.150 nan 0.000 0.489 150 G N 0.067 108.958 108.800 0.152 0.000 3.228 150 G HA2 0.460 4.419 3.960 -0.001 0.000 0.245 150 G HA3 0.460 4.419 3.960 -0.001 0.000 0.245 150 G C -0.052 174.967 174.900 0.198 0.000 1.051 150 G CA 0.372 45.642 45.100 0.283 0.000 0.809 150 G HN 0.716 nan 8.290 nan 0.000 0.531 151 I N -0.486 120.123 120.570 0.065 0.000 2.984 151 I HA 0.610 4.779 4.170 -0.001 0.000 0.303 151 I C -1.739 174.352 176.117 -0.042 0.000 1.381 151 I CA -1.138 60.141 61.300 -0.035 0.000 0.988 151 I CB 2.529 40.498 38.000 -0.051 0.000 1.307 151 I HN -0.038 nan 8.210 nan 0.000 0.460 155 G N -0.191 108.689 108.800 0.134 0.000 2.719 155 G HA2 0.789 4.749 3.960 -0.001 0.000 0.298 155 G HA3 0.789 4.749 3.960 -0.001 0.000 0.298 155 G C -0.612 174.418 174.900 0.217 0.000 1.411 155 G CA 0.305 45.528 45.100 0.206 0.000 0.991 155 G HN 1.648 nan 8.290 nan 0.000 0.509 156 T N -0.995 113.746 114.554 0.311 0.000 2.932 156 T HA 0.826 5.176 4.350 -0.001 0.000 0.289 156 T C 0.571 175.418 174.700 0.245 0.000 1.039 156 T CA -0.216 62.011 62.100 0.210 0.000 1.024 156 T CB 2.088 71.047 68.868 0.152 0.000 1.090 156 T HN 0.973 nan 8.240 nan 0.000 0.496 157 G N -0.466 108.421 108.800 0.146 0.000 2.557 157 G HA2 0.460 4.420 3.960 -0.001 0.000 0.302 157 G HA3 0.460 4.420 3.960 -0.001 0.000 0.302 157 G C -1.252 173.733 174.900 0.141 0.000 1.311 157 G CA -1.006 44.180 45.100 0.143 0.000 1.030 157 G HN 0.783 nan 8.290 nan 0.000 0.509 158 Y N 0.788 121.123 120.300 0.059 0.000 2.713 158 Y HA 0.338 4.887 4.550 -0.001 0.000 0.341 158 Y C 1.351 177.275 175.900 0.040 0.000 1.167 158 Y CA 0.711 58.843 58.100 0.052 0.000 1.503 158 Y CB 0.045 38.531 38.460 0.044 0.000 1.199 158 Y HN 1.121 nan 8.280 nan 0.000 0.525 159 G N 3.879 112.264 108.800 -0.692 0.000 2.225 159 G HA2 0.017 3.976 3.960 -0.001 0.000 0.267 159 G HA3 0.017 3.976 3.960 -0.001 0.000 0.267 159 G C -0.171 174.579 174.900 -0.251 0.000 1.024 159 G CA 0.364 45.096 45.100 -0.613 0.000 0.784 159 G HN 1.578 nan 8.290 nan 0.000 0.507 160 A N -1.077 121.666 122.820 -0.128 0.000 2.594 160 A HA 0.698 5.017 4.320 -0.001 0.000 0.296 160 A C -0.706 176.880 177.584 0.003 0.000 1.056 160 A CA -0.543 51.466 52.037 -0.046 0.000 0.693 160 A CB 1.019 20.002 19.000 -0.030 0.000 1.278 160 A HN 0.763 nan 8.150 nan 0.000 0.408 161 I N 2.199 122.786 120.570 0.027 0.000 2.330 161 I HA 0.204 4.373 4.170 -0.001 0.000 0.286 161 I C -0.157 175.976 176.117 0.026 0.000 1.025 161 I CA -0.347 60.985 61.300 0.052 0.000 1.197 161 I CB 1.247 39.311 38.000 0.106 0.000 1.358 161 I HN 0.836 nan 8.210 nan 0.000 0.467 162 D N 4.690 125.097 120.400 0.011 0.000 2.382 162 D HA 0.039 4.679 4.640 -0.001 0.000 0.240 162 D C 1.684 177.965 176.300 -0.032 0.000 1.146 162 D CA -0.171 53.819 54.000 -0.016 0.000 0.897 162 D CB 0.985 41.769 40.800 -0.027 0.000 1.197 162 D HN 0.526 nan 8.370 nan 0.000 0.432 163 R N 2.082 122.553 120.500 -0.049 0.000 2.105 163 R HA -0.162 4.178 4.340 -0.001 0.000 0.239 163 R C 1.523 177.766 176.300 -0.095 0.000 1.135 163 R CA 0.882 56.944 56.100 -0.063 0.000 0.967 163 R CB -0.549 29.712 30.300 -0.064 0.000 0.861 163 R HN 0.360 nan 8.270 nan 0.000 0.442 164 L N 1.656 122.808 121.223 -0.119 0.000 2.275 164 L HA -0.032 4.307 4.340 -0.001 0.000 0.215 164 L C 2.045 178.792 176.870 -0.205 0.000 1.119 164 L CA 1.551 56.278 54.840 -0.189 0.000 0.790 164 L CB -0.634 41.306 42.059 -0.198 0.000 0.919 164 L HN 0.279 nan 8.230 nan 0.000 0.443 165 E N -1.236 118.896 120.200 -0.112 0.000 2.112 165 E HA -0.185 4.165 4.350 -0.001 0.000 0.190 165 E C 2.039 178.612 176.600 -0.046 0.000 0.979 165 E CA 0.432 56.792 56.400 -0.067 0.000 0.814 165 E CB -0.128 29.577 29.700 0.008 0.000 0.762 165 E HN 0.181 nan 8.360 nan 0.000 0.460 166 L N 1.954 123.161 121.223 -0.026 0.000 2.042 166 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 166 L C 2.146 178.993 176.870 -0.039 0.000 1.076 166 L CA 1.897 56.746 54.840 0.015 0.000 0.749 166 L CB -0.387 41.669 42.059 -0.007 0.000 0.893 166 L HN -0.076 nan 8.230 nan 0.000 0.432 167 K N -0.841 119.481 120.400 -0.131 0.000 2.032 167 K HA -0.191 4.129 4.320 -0.001 0.000 0.209 167 K C 1.979 178.384 176.600 -0.325 0.000 1.048 167 K CA 1.583 57.731 56.287 -0.232 0.000 0.927 167 K CB -0.279 32.052 32.500 -0.281 0.000 0.712 167 K HN 0.428 nan 8.250 nan 0.000 0.441 168 A N 1.009 123.624 122.820 -0.340 0.000 1.930 168 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 168 A C 2.091 179.566 177.584 -0.182 0.000 1.175 168 A CA 1.196 53.032 52.037 -0.335 0.000 0.627 168 A CB -0.532 18.273 19.000 -0.325 0.000 0.815 168 A HN 0.327 nan 8.150 nan 0.000 0.443 169 L N -0.838 120.310 121.223 -0.125 0.000 2.046 169 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 169 L C 2.630 179.313 176.870 -0.312 0.000 1.077 169 L CA 1.855 56.648 54.840 -0.078 0.000 0.747 169 L CB -0.487 41.635 42.059 0.105 0.000 0.896 169 L HN 0.595 nan 8.230 nan 0.000 0.432 170 E N 0.226 120.065 120.200 -0.601 0.000 2.051 170 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 170 E C 2.249 178.417 176.600 -0.719 0.000 0.991 170 E CA 1.578 57.236 56.400 -1.237 0.000 0.799 170 E CB 0.075 29.141 29.700 -1.057 0.000 0.748 170 E HN 0.220 nan 8.360 nan 0.000 0.449 171 V N 1.367 121.006 119.914 -0.458 0.000 2.282 171 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 171 V C 2.470 178.424 176.094 -0.233 0.000 1.057 171 V CA 2.058 64.175 62.300 -0.304 0.000 1.032 171 V CB -0.908 30.800 31.823 -0.190 0.000 0.645 171 V HN 0.488 nan 8.190 nan 0.000 0.447 172 A N -0.344 122.361 122.820 -0.192 0.000 1.898 172 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 172 A C 2.414 179.902 177.584 -0.161 0.000 1.181 172 A CA 2.047 54.009 52.037 -0.124 0.000 0.620 172 A CB -0.751 18.205 19.000 -0.073 0.000 0.819 172 A HN 0.581 nan 8.150 nan 0.000 0.442 173 A N -0.204 122.480 122.820 -0.227 0.000 1.873 173 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 173 A C 2.255 179.707 177.584 -0.220 0.000 1.186 173 A CA 1.560 53.493 52.037 -0.173 0.000 0.616 173 A CB -0.447 18.474 19.000 -0.132 0.000 0.823 173 A HN 0.530 nan 8.150 nan 0.000 0.442 174 R N -0.939 119.315 120.500 -0.409 0.000 2.073 174 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 174 R C 2.357 178.519 176.300 -0.229 0.000 1.134 174 R CA 1.890 57.702 56.100 -0.479 0.000 0.952 174 R CB -0.861 28.982 30.300 -0.761 0.000 0.850 174 R HN 0.517 nan 8.270 nan 0.000 0.433 175 T N 0.156 114.603 114.554 -0.179 0.000 2.665 175 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 175 T C 1.921 176.578 174.700 -0.072 0.000 1.035 175 T CA 1.891 63.939 62.100 -0.087 0.000 1.151 175 T CB -0.345 68.490 68.868 -0.055 0.000 0.862 175 T HN 0.251 nan 8.240 nan 0.000 0.438 176 S N 0.405 116.044 115.700 -0.102 0.000 2.355 176 S HA -0.030 4.440 4.470 -0.001 0.000 0.222 176 S C 2.071 176.627 174.600 -0.072 0.000 1.031 176 S CA 0.888 59.019 58.200 -0.115 0.000 0.993 176 S CB -0.492 62.636 63.200 -0.119 0.000 0.859 176 S HN 0.460 nan 8.310 nan 0.000 0.453 177 I N 1.258 121.806 120.570 -0.036 0.000 2.208 177 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 177 I C 2.161 178.304 176.117 0.043 0.000 1.097 177 I CA 1.189 62.504 61.300 0.025 0.000 1.363 177 I CB -0.299 37.758 38.000 0.095 0.000 1.051 177 I HN 0.321 nan 8.210 nan 0.000 0.413 178 L N -0.170 121.071 121.223 0.031 0.000 2.072 178 L HA -0.146 4.194 4.340 -0.001 0.000 0.205 178 L C 2.587 179.505 176.870 0.080 0.000 1.079 178 L CA 1.867 56.742 54.840 0.059 0.000 0.752 178 L CB -0.773 41.313 42.059 0.045 0.000 0.906 178 L HN 0.411 nan 8.230 nan 0.000 0.436 179 T N -4.812 109.788 114.554 0.077 0.000 3.014 179 T HA 0.257 4.606 4.350 -0.001 0.000 0.250 179 T C 1.509 176.332 174.700 0.205 0.000 1.060 179 T CA 0.527 62.727 62.100 0.166 0.000 1.040 179 T CB 0.804 69.797 68.868 0.208 0.000 0.971 179 T HN 0.418 nan 8.240 nan 0.000 0.497 180 G N 1.269 110.084 108.800 0.025 0.000 2.179 180 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 180 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 180 G C 0.528 175.082 174.900 -0.575 0.000 0.977 180 G CA 0.133 45.177 45.100 -0.092 0.000 0.641 180 G HN 1.372 nan 8.290 nan 0.000 0.533 181 C N 0.727 119.552 119.300 -0.792 0.000 2.689 181 C HA 0.711 5.170 4.460 -0.001 0.000 0.409 181 C C -0.708 173.899 174.990 -0.638 0.000 1.293 181 C CA -1.542 56.689 59.018 -1.313 0.000 2.136 181 C CB 1.215 28.530 27.740 -0.709 0.000 2.719 181 C HN 0.462 nan 8.230 nan 0.000 0.644 182 P HA 0.452 nan 4.420 nan 0.000 0.274 182 P C -0.769 176.413 177.300 -0.197 0.000 1.256 182 P CA -0.028 62.903 63.100 -0.283 0.000 0.795 182 P CB 0.720 32.291 31.700 -0.216 0.000 1.038 183 I N 0.441 120.925 120.570 -0.144 0.000 2.608 183 I HA 0.474 4.643 4.170 -0.001 0.000 0.295 183 I C -0.265 175.793 176.117 -0.100 0.000 1.049 183 I CA -0.986 60.249 61.300 -0.108 0.000 1.063 183 I CB 2.344 40.293 38.000 -0.085 0.000 1.248 183 I HN 0.213 nan 8.210 nan 0.000 0.424 184 L N 6.327 127.494 121.223 -0.093 0.000 2.436 184 L HA 0.696 5.036 4.340 -0.001 0.000 0.268 184 L C -1.664 175.165 176.870 -0.069 0.000 0.974 184 L CA -0.546 54.236 54.840 -0.098 0.000 0.826 184 L CB 2.020 44.001 42.059 -0.130 0.000 1.291 184 L HN 0.309 nan 8.230 nan 0.000 0.406 185 V N 3.486 123.368 119.914 -0.053 0.000 2.409 185 V HA 0.280 4.399 4.120 -0.001 0.000 0.291 185 V C -0.457 175.656 176.094 0.031 0.000 1.020 185 V CA -0.593 61.711 62.300 0.005 0.000 0.848 185 V CB 1.401 33.234 31.823 0.016 0.000 0.990 185 V HN 0.847 nan 8.190 nan 0.000 0.430 186 H N 3.551 122.621 119.070 -0.001 0.000 2.767 186 H HA 0.477 5.033 4.556 -0.000 0.000 0.316 186 H C 0.326 175.749 175.328 0.158 0.000 1.059 186 H CA 0.053 56.160 56.048 0.099 0.000 1.461 186 H CB 0.979 30.870 29.762 0.216 0.000 1.475 186 H HN 0.771 nan 8.280 nan 0.000 0.531 187 T N 2.127 116.616 114.554 -0.109 0.000 2.929 187 T HA 0.196 4.546 4.350 -0.001 0.000 0.284 187 T C -0.019 174.548 174.700 -0.222 0.000 1.014 187 T CA -1.199 60.882 62.100 -0.030 0.000 1.051 187 T CB 1.751 70.635 68.868 0.028 0.000 1.028 187 T HN 0.642 nan 8.240 nan 0.000 0.485 188 Q N 1.877 121.705 119.800 0.047 0.000 2.331 188 Q HA 0.458 4.798 4.340 -0.001 0.000 0.257 188 Q C -0.209 175.895 176.000 0.175 0.000 0.957 188 Q CA -0.613 55.270 55.803 0.132 0.000 0.923 188 Q CB 0.024 28.950 28.738 0.313 0.000 1.212 188 Q HN 0.677 nan 8.270 nan 0.000 0.443 189 L N 4.027 125.309 121.223 0.098 0.000 4.040 189 L HA -0.237 4.103 4.340 -0.001 0.000 0.410 189 L C 0.885 177.858 176.870 0.172 0.000 1.187 189 L CA 1.649 56.580 54.840 0.152 0.000 0.956 189 L CB -2.035 40.208 42.059 0.306 0.000 2.022 189 L HN 1.032 nan 8.230 nan 0.000 0.897 190 G N -1.794 107.089 108.800 0.138 0.000 2.153 190 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.252 190 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.252 190 G C 0.566 175.588 174.900 0.204 0.000 0.994 190 G CA 1.327 46.539 45.100 0.188 0.000 0.698 190 G HN 1.063 nan 8.290 nan 0.000 0.521 194 L N 1.178 122.429 121.223 0.045 0.000 2.042 194 L HA -0.062 4.278 4.340 -0.001 0.000 0.210 194 L C 1.964 178.776 176.870 -0.095 0.000 1.076 194 L CA 3.144 57.963 54.840 -0.035 0.000 0.749 194 L CB -0.433 41.666 42.059 0.066 0.000 0.893 194 L HN 0.468 nan 8.230 nan 0.000 0.432 195 E N -0.928 119.198 120.200 -0.122 0.000 2.072 195 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 195 E C 2.263 178.560 176.600 -0.506 0.000 0.982 195 E CA 1.306 57.480 56.400 -0.377 0.000 0.803 195 E CB -0.634 28.881 29.700 -0.308 0.000 0.755 195 E HN 0.305 nan 8.360 nan 0.000 0.453 196 V N 1.287 121.085 119.914 -0.193 0.000 2.278 196 V HA -0.358 3.761 4.120 -0.001 0.000 0.251 196 V C 2.219 178.282 176.094 -0.051 0.000 1.062 196 V CA 2.125 64.391 62.300 -0.056 0.000 1.038 196 V CB -0.938 30.887 31.823 0.004 0.000 0.646 196 V HN 0.380 nan 8.190 nan 0.000 0.447 197 A N -0.538 122.236 122.820 -0.077 0.000 1.858 197 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 197 A C 2.256 179.814 177.584 -0.044 0.000 1.190 197 A CA 2.253 54.258 52.037 -0.053 0.000 0.617 197 A CB -0.539 18.418 19.000 -0.071 0.000 0.827 197 A HN 0.548 nan 8.150 nan 0.000 0.443 198 K N -1.063 119.275 120.400 -0.103 0.000 2.063 198 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 198 K C 1.882 178.489 176.600 0.011 0.000 1.048 198 K CA 1.890 58.132 56.287 -0.074 0.000 0.928 198 K CB -0.376 32.050 32.500 -0.123 0.000 0.713 198 K HN 0.788 nan 8.250 nan 0.000 0.442 199 H N 0.025 119.093 119.070 -0.003 0.000 2.326 199 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 199 H C 2.116 177.500 175.328 0.094 0.000 1.081 199 H CA 0.991 57.027 56.048 -0.021 0.000 1.334 199 H CB 0.045 29.830 29.762 0.038 0.000 1.385 199 H HN 0.023 nan 8.280 nan 0.000 0.504 200 L N 0.354 121.739 121.223 0.271 0.000 2.046 200 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 200 L C 2.290 179.286 176.870 0.209 0.000 1.077 200 L CA 1.068 56.072 54.840 0.273 0.000 0.747 200 L CB -0.274 41.864 42.059 0.132 0.000 0.896 200 L HN 0.317 nan 8.230 nan 0.000 0.432 201 I N -0.397 120.242 120.570 0.115 0.000 2.252 201 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 201 I C 2.578 178.741 176.117 0.076 0.000 1.102 201 I CA 1.385 62.732 61.300 0.078 0.000 1.385 201 I CB -0.761 37.260 38.000 0.035 0.000 1.064 201 I HN 0.261 nan 8.210 nan 0.000 0.414 202 G N 0.276 109.097 108.800 0.035 0.000 2.448 202 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 202 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 202 G C 1.403 176.276 174.900 -0.044 0.000 1.127 202 G CA 0.403 45.477 45.100 -0.044 0.000 0.766 202 G HN 0.242 nan 8.290 nan 0.000 0.552 203 F N 0.504 120.510 119.950 0.093 0.000 2.558 203 F HA 0.280 4.806 4.527 -0.001 0.000 0.298 203 F C 2.172 178.086 175.800 0.190 0.000 1.119 203 F CA 0.730 58.816 58.000 0.145 0.000 1.451 203 F CB 0.395 39.457 39.000 0.103 0.000 1.091 203 F HN 0.293 nan 8.300 nan 0.000 0.563 204 G N -0.586 108.380 108.800 0.277 0.000 2.175 204 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.182 204 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.182 204 G C 0.308 175.299 174.900 0.152 0.000 1.003 204 G CA -0.295 44.925 45.100 0.199 0.000 0.666 204 G HN 0.546 nan 8.290 nan 0.000 0.506 205 A N -0.071 122.834 122.820 0.142 0.000 2.351 205 A HA 0.622 4.941 4.320 -0.001 0.000 0.257 205 A C 0.503 178.113 177.584 0.043 0.000 1.087 205 A CA 0.152 52.231 52.037 0.071 0.000 0.798 205 A CB 0.373 19.401 19.000 0.046 0.000 1.033 205 A HN 0.590 nan 8.150 nan 0.000 0.488 206 N N 1.476 120.182 118.700 0.011 0.000 2.411 206 N HA 0.231 4.970 4.740 -0.001 0.000 0.259 206 N C -1.804 173.697 175.510 -0.014 0.000 1.103 206 N CA -2.141 50.907 53.050 -0.003 0.000 0.954 206 N CB 0.994 39.468 38.487 -0.021 0.000 1.085 206 N HN 0.184 nan 8.380 nan 0.000 0.485 207 P HA -0.151 nan 4.420 nan 0.000 0.217 207 P C 0.621 177.908 177.300 -0.022 0.000 1.148 207 P CA 1.102 64.199 63.100 -0.005 0.000 0.828 207 P CB 0.339 32.047 31.700 0.013 0.000 0.783 208 D N -0.662 119.720 120.400 -0.030 0.000 2.263 208 D HA -0.126 4.514 4.640 -0.001 0.000 0.208 208 D C 1.328 177.579 176.300 -0.081 0.000 0.971 208 D CA 0.923 54.889 54.000 -0.057 0.000 0.867 208 D CB 0.173 40.942 40.800 -0.052 0.000 0.929 208 D HN 0.169 nan 8.370 nan 0.000 0.492 209 K N 0.071 120.422 120.400 -0.081 0.000 2.358 209 K HA 0.207 4.526 4.320 -0.001 0.000 0.197 209 K C 0.565 177.103 176.600 -0.104 0.000 1.025 209 K CA -0.094 56.127 56.287 -0.110 0.000 1.104 209 K CB 1.306 33.727 32.500 -0.132 0.000 0.855 209 K HN 0.197 nan 8.250 nan 0.000 0.531 210 I N 2.123 122.644 120.570 -0.081 0.000 2.321 210 I HA 0.149 4.319 4.170 -0.001 0.000 0.291 210 I C -0.135 175.927 176.117 -0.091 0.000 0.998 210 I CA -0.430 60.824 61.300 -0.077 0.000 1.227 210 I CB 1.155 39.125 38.000 -0.051 0.000 1.368 210 I HN -0.146 nan 8.210 nan 0.000 0.466 211 Q N 6.299 126.036 119.800 -0.105 0.000 2.309 211 Q HA 0.650 4.990 4.340 -0.001 0.000 0.264 211 Q C -1.013 174.904 176.000 -0.138 0.000 1.008 211 Q CA -0.690 55.035 55.803 -0.131 0.000 0.853 211 Q CB 3.210 31.866 28.738 -0.136 0.000 1.314 211 Q HN 0.557 nan 8.270 nan 0.000 0.448 212 I N 1.115 121.576 120.570 -0.182 0.000 2.389 212 I HA 0.317 4.487 4.170 -0.001 0.000 0.288 212 I C -0.182 175.768 176.117 -0.278 0.000 0.999 212 I CA -0.477 60.711 61.300 -0.185 0.000 1.129 212 I CB 1.956 39.861 38.000 -0.159 0.000 1.288 212 I HN 0.459 nan 8.210 nan 0.000 0.444 213 S N 3.813 119.334 115.700 -0.297 0.000 2.646 213 S HA 0.387 4.857 4.470 -0.001 0.000 0.276 213 S C 0.329 174.621 174.600 -0.513 0.000 1.222 213 S CA -0.170 57.726 58.200 -0.507 0.000 1.014 213 S CB 0.358 63.138 63.200 -0.700 0.000 0.991 213 S HN 0.809 nan 8.310 nan 0.000 0.533 214 H N 0.184 119.146 119.070 -0.180 0.000 3.109 214 H HA -0.114 4.441 4.556 -0.001 0.000 0.245 214 H C 0.737 176.040 175.328 -0.041 0.000 1.187 214 H CA 0.346 56.312 56.048 -0.137 0.000 1.136 214 H CB -1.770 27.870 29.762 -0.204 0.000 1.243 214 H HN 0.359 nan 8.280 nan 0.000 0.328 215 L N 1.482 122.714 121.223 0.014 0.000 2.265 215 L HA -0.132 4.208 4.340 -0.001 0.000 0.215 215 L C 2.242 179.337 176.870 0.377 0.000 1.117 215 L CA 2.013 56.943 54.840 0.151 0.000 0.782 215 L CB -0.622 41.352 42.059 -0.141 0.000 0.914 215 L HN 0.538 nan 8.230 nan 0.000 0.441 216 N N 0.759 119.695 118.700 0.394 0.000 2.334 216 N HA -0.251 4.489 4.740 -0.001 0.000 0.187 216 N C 1.286 176.913 175.510 0.196 0.000 1.016 216 N CA 1.045 54.275 53.050 0.300 0.000 0.879 216 N CB -0.299 38.314 38.487 0.211 0.000 0.965 216 N HN 0.386 nan 8.380 nan 0.000 0.438 217 K N -0.110 120.402 120.400 0.187 0.000 2.444 217 K HA 0.064 4.384 4.320 -0.001 0.000 0.193 217 K C 0.109 176.855 176.600 0.243 0.000 1.024 217 K CA -0.011 56.406 56.287 0.216 0.000 1.077 217 K CB 0.075 32.585 32.500 0.017 0.000 0.833 217 K HN 0.070 nan 8.250 nan 0.000 0.517 218 N N 1.149 119.969 118.700 0.201 0.000 2.790 218 N HA 0.118 4.858 4.740 -0.001 0.000 0.256 218 N C -2.863 172.693 175.510 0.078 0.000 1.409 218 N CA -2.208 50.934 53.050 0.155 0.000 0.799 218 N CB 0.990 39.609 38.487 0.220 0.000 1.170 218 N HN -0.189 nan 8.380 nan 0.000 0.507 219 P HA 0.186 nan 4.420 nan 0.000 0.237 219 P C -0.982 176.079 177.300 -0.398 0.000 1.788 219 P CA 0.083 63.008 63.100 -0.291 0.000 1.061 219 P CB -0.097 31.293 31.700 -0.517 0.000 1.967 220 D N 2.503 122.586 120.400 -0.529 0.000 2.461 220 D HA 0.066 4.705 4.640 -0.001 0.000 0.240 220 D C 1.223 177.071 176.300 -0.754 0.000 1.094 220 D CA -0.466 53.278 54.000 -0.427 0.000 0.868 220 D CB 1.242 41.955 40.800 -0.145 0.000 1.062 220 D HN 0.118 nan 8.370 nan 0.000 0.530 221 K N 2.690 122.622 120.400 -0.779 0.000 2.147 221 K HA -0.191 4.129 4.320 -0.001 0.000 0.205 221 K C 0.875 177.181 176.600 -0.489 0.000 1.049 221 K CA 1.063 56.878 56.287 -0.786 0.000 0.936 221 K CB -0.289 31.613 32.500 -0.997 0.000 0.722 221 K HN 0.292 nan 8.250 nan 0.000 0.446 222 Y N 0.125 120.301 120.300 -0.207 0.000 2.200 222 Y HA -0.194 4.354 4.550 -0.003 0.000 0.290 222 Y C 2.530 178.485 175.900 0.091 0.000 1.137 222 Y CA 1.170 59.258 58.100 -0.019 0.000 1.163 222 Y CB -0.940 37.499 38.460 -0.036 0.000 0.988 222 Y HN 0.076 nan 8.280 nan 0.000 0.518 223 Y N -0.304 120.033 120.300 0.061 0.000 2.128 223 Y HA -0.329 4.221 4.550 -0.001 0.000 0.284 223 Y C 2.135 178.156 175.900 0.201 0.000 1.154 223 Y CA 1.153 59.305 58.100 0.087 0.000 1.149 223 Y CB -0.969 37.516 38.460 0.042 0.000 0.976 223 Y HN 0.090 nan 8.280 nan 0.000 0.505 224 Y N 0.654 120.980 120.300 0.044 0.000 2.128 224 Y HA -0.256 4.293 4.550 -0.002 0.000 0.284 224 Y C 2.709 178.593 175.900 -0.026 0.000 1.154 224 Y CA 1.442 59.534 58.100 -0.013 0.000 1.149 224 Y CB -1.363 37.187 38.460 0.151 0.000 0.976 224 Y HN 0.351 nan 8.280 nan 0.000 0.505 225 E N 0.604 120.949 120.200 0.241 0.000 2.077 225 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 225 E C 2.332 178.967 176.600 0.059 0.000 0.989 225 E CA 1.547 58.039 56.400 0.153 0.000 0.800 225 E CB -0.126 29.720 29.700 0.243 0.000 0.746 225 E HN 0.408 nan 8.360 nan 0.000 0.452 226 K N 0.184 120.622 120.400 0.064 0.000 2.032 226 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 226 K C 2.092 178.654 176.600 -0.064 0.000 1.048 226 K CA 1.540 57.839 56.287 0.020 0.000 0.927 226 K CB -0.023 32.520 32.500 0.071 0.000 0.712 226 K HN 0.066 nan 8.250 nan 0.000 0.441 227 V N 1.467 121.285 119.914 -0.159 0.000 2.295 227 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 227 V C 2.299 178.313 176.094 -0.134 0.000 1.049 227 V CA 1.799 63.977 62.300 -0.204 0.000 1.024 227 V CB -0.294 31.326 31.823 -0.338 0.000 0.648 227 V HN 0.319 nan 8.190 nan 0.000 0.447 228 I N -0.608 119.889 120.570 -0.121 0.000 2.202 228 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 228 I C 2.548 178.552 176.117 -0.188 0.000 1.091 228 I CA 1.622 62.828 61.300 -0.157 0.000 1.368 228 I CB -0.362 37.532 38.000 -0.177 0.000 1.058 228 I HN 0.223 nan 8.210 nan 0.000 0.410 229 K N 0.488 120.809 120.400 -0.132 0.000 2.097 229 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 229 K C 1.849 178.403 176.600 -0.077 0.000 1.050 229 K CA 1.264 57.485 56.287 -0.110 0.000 0.938 229 K CB -0.044 32.421 32.500 -0.058 0.000 0.718 229 K HN 0.384 nan 8.250 nan 0.000 0.442 230 E N -0.559 119.604 120.200 -0.061 0.000 2.371 230 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 230 E C 1.424 177.999 176.600 -0.043 0.000 1.012 230 E CA 1.329 57.703 56.400 -0.043 0.000 0.860 230 E CB 0.426 30.108 29.700 -0.031 0.000 0.811 230 E HN 0.399 nan 8.360 nan 0.000 0.502 231 T N -4.940 109.581 114.554 -0.054 0.000 2.966 231 T HA 0.278 4.627 4.350 -0.001 0.000 0.254 231 T C 1.550 176.240 174.700 -0.017 0.000 0.961 231 T CA 0.389 62.467 62.100 -0.037 0.000 0.915 231 T CB 0.897 69.737 68.868 -0.046 0.000 1.186 231 T HN 0.162 nan 8.240 nan 0.000 0.505 232 G N 1.790 110.573 108.800 -0.028 0.000 2.162 232 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 232 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 232 G C 0.343 175.336 174.900 0.155 0.000 0.976 232 G CA 0.578 45.715 45.100 0.061 0.000 0.655 232 G HN 1.571 nan 8.290 nan 0.000 0.533 233 V N -2.304 117.648 119.914 0.065 0.000 3.489 233 V HA 0.853 4.973 4.120 -0.001 0.000 0.297 233 V C 0.612 176.760 176.094 0.091 0.000 1.071 233 V CA 0.393 62.717 62.300 0.039 0.000 1.074 233 V CB 1.215 33.018 31.823 -0.034 0.000 1.188 233 V HN 0.416 nan 8.190 nan 0.000 0.458 234 T N 2.422 116.961 114.554 -0.025 0.000 2.829 234 T HA 0.615 4.965 4.350 -0.001 0.000 0.280 234 T C -0.419 174.169 174.700 -0.186 0.000 0.999 234 T CA -0.358 61.699 62.100 -0.073 0.000 0.983 234 T CB 1.106 69.902 68.868 -0.119 0.000 0.968 234 T HN 0.638 nan 8.240 nan 0.000 0.446 235 L N 2.310 123.363 121.223 -0.284 0.000 2.257 235 L HA 0.417 4.756 4.340 -0.001 0.000 0.290 235 L C 0.325 176.782 176.870 -0.688 0.000 1.044 235 L CA -0.790 53.701 54.840 -0.583 0.000 0.810 235 L CB 0.864 42.408 42.059 -0.859 0.000 1.193 235 L HN 0.690 nan 8.230 nan 0.000 0.425 236 C N 5.356 124.323 119.300 -0.555 0.000 2.256 236 C HA 0.454 4.913 4.460 -0.001 0.000 0.333 236 C C 0.108 174.817 174.990 -0.468 0.000 1.183 236 C CA -0.684 58.094 59.018 -0.400 0.000 1.692 236 C CB -1.263 26.341 27.740 -0.227 0.000 2.274 236 C HN 0.499 nan 8.230 nan 0.000 0.509 237 F N 6.076 125.942 119.950 -0.140 0.000 2.394 237 F HA 0.375 4.901 4.527 -0.001 0.000 0.340 237 F C 1.004 176.716 175.800 -0.146 0.000 1.105 237 F CA -0.176 57.735 58.000 -0.147 0.000 1.124 237 F CB 0.829 39.750 39.000 -0.131 0.000 1.145 237 F HN 0.645 nan 8.300 nan 0.000 0.505 238 D N 0.218 120.647 120.400 0.049 0.000 2.589 238 D HA 0.658 5.297 4.640 -0.001 0.000 0.268 238 D C 0.811 177.070 176.300 -0.068 0.000 1.182 238 D CA -0.255 53.717 54.000 -0.046 0.000 1.087 238 D CB 1.540 42.297 40.800 -0.072 0.000 1.186 238 D HN 0.644 nan 8.370 nan 0.000 0.620 239 G N -1.452 107.267 108.800 -0.136 0.000 2.617 239 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.197 239 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.197 239 G C -2.479 172.293 174.900 -0.213 0.000 1.017 239 G CA -0.419 44.603 45.100 -0.130 0.000 0.713 239 G HN 0.519 nan 8.290 nan 0.000 0.481 240 P HA 0.385 nan 4.420 nan 0.000 0.265 240 P C 0.128 177.294 177.300 -0.223 0.000 1.193 240 P CA 1.469 64.393 63.100 -0.293 0.000 0.765 240 P CB 0.584 32.091 31.700 -0.321 0.000 0.823 241 D N 2.458 122.750 120.400 -0.180 0.000 2.689 241 D HA -0.184 4.455 4.640 -0.001 0.000 0.237 241 D C -0.541 175.584 176.300 -0.291 0.000 1.148 241 D CA 0.717 54.512 54.000 -0.342 0.000 0.656 241 D CB -0.661 39.670 40.800 -0.782 0.000 1.050 241 D HN 0.241 nan 8.370 nan 0.000 0.426 242 R N 0.450 120.858 120.500 -0.154 0.000 2.782 242 R HA 0.239 4.578 4.340 -0.001 0.000 0.293 242 R C 1.188 177.495 176.300 0.011 0.000 1.333 242 R CA -0.376 55.670 56.100 -0.089 0.000 1.479 242 R CB 0.256 30.552 30.300 -0.005 0.000 1.306 242 R HN 0.126 nan 8.270 nan 0.000 0.654 243 V N 1.248 121.142 119.914 -0.034 0.000 2.490 243 V HA -0.296 3.824 4.120 -0.001 0.000 0.250 243 V C 2.377 178.418 176.094 -0.089 0.000 1.061 243 V CA 2.156 64.442 62.300 -0.023 0.000 1.064 243 V CB -0.320 31.495 31.823 -0.013 0.000 0.670 243 V HN 0.484 nan 8.190 nan 0.000 0.461 244 K N -0.835 119.473 120.400 -0.152 0.000 2.280 244 K HA -0.199 4.120 4.320 -0.001 0.000 0.202 244 K C 1.836 178.156 176.600 -0.467 0.000 1.047 244 K CA 1.863 57.973 56.287 -0.295 0.000 0.942 244 K CB -0.389 31.904 32.500 -0.345 0.000 0.739 244 K HN 0.466 nan 8.250 nan 0.000 0.457 245 Y N -0.390 119.793 120.300 -0.196 0.000 2.217 245 Y HA 0.185 4.735 4.550 -0.001 0.000 0.286 245 Y C 0.438 175.873 175.900 -0.775 0.000 1.117 245 Y CA 0.364 58.236 58.100 -0.380 0.000 1.113 245 Y CB 0.201 38.586 38.460 -0.126 0.000 1.053 245 Y HN -0.111 nan 8.280 nan 0.000 0.501 246 Y N -0.691 119.707 120.300 0.164 0.000 2.552 246 Y HA 0.374 4.925 4.550 0.001 0.000 0.337 246 Y C -2.520 173.421 175.900 0.068 0.000 1.094 246 Y CA -2.874 55.283 58.100 0.095 0.000 1.028 246 Y CB 1.550 40.067 38.460 0.095 0.000 1.321 246 Y HN -0.187 nan 8.280 nan 0.000 0.456 247 P HA 0.043 nan 4.420 nan 0.000 0.272 247 P C -0.286 177.115 177.300 0.168 0.000 1.223 247 P CA 0.067 63.257 63.100 0.150 0.000 0.784 247 P CB 1.288 33.062 31.700 0.124 0.000 0.923 248 D N 0.691 121.196 120.400 0.175 0.000 2.149 248 D HA -0.155 4.485 4.640 -0.001 0.000 0.198 248 D C 1.988 178.443 176.300 0.258 0.000 0.990 248 D CA 1.930 56.090 54.000 0.267 0.000 0.839 248 D CB -0.595 40.425 40.800 0.368 0.000 0.948 248 D HN 0.451 nan 8.370 nan 0.000 0.460 249 S N 0.214 116.003 115.700 0.148 0.000 2.400 249 S HA -0.163 4.307 4.470 -0.001 0.000 0.232 249 S C 1.932 176.569 174.600 0.063 0.000 1.025 249 S CA 0.536 58.783 58.200 0.078 0.000 0.993 249 S CB -0.495 62.734 63.200 0.049 0.000 0.808 249 S HN 0.185 nan 8.310 nan 0.000 0.478 250 L N 1.094 122.363 121.223 0.077 0.000 2.027 250 L HA 0.162 4.501 4.340 -0.001 0.000 0.206 250 L C 2.275 179.146 176.870 0.002 0.000 1.074 250 L CA 1.498 56.352 54.840 0.024 0.000 0.745 250 L CB -1.094 40.980 42.059 0.024 0.000 0.898 250 L HN 0.398 nan 8.230 nan 0.000 0.433 251 L N -0.058 121.195 121.223 0.049 0.000 2.046 251 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 251 L C 2.506 179.403 176.870 0.044 0.000 1.077 251 L CA 2.138 56.984 54.840 0.011 0.000 0.747 251 L CB -1.219 40.864 42.059 0.041 0.000 0.896 251 L HN 0.284 nan 8.230 nan 0.000 0.432 252 A N -0.607 122.289 122.820 0.126 0.000 1.865 252 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 252 A C 2.176 179.732 177.584 -0.047 0.000 1.191 252 A CA 2.050 54.066 52.037 -0.035 0.000 0.623 252 A CB -0.792 18.109 19.000 -0.164 0.000 0.826 252 A HN 0.618 nan 8.150 nan 0.000 0.444 253 E N -0.242 119.940 120.200 -0.030 0.000 2.077 253 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 253 E C 1.803 178.397 176.600 -0.011 0.000 0.989 253 E CA 1.188 57.572 56.400 -0.026 0.000 0.800 253 E CB -0.193 29.487 29.700 -0.032 0.000 0.746 253 E HN 0.542 nan 8.360 nan 0.000 0.452 254 N N 0.609 119.290 118.700 -0.033 0.000 2.244 254 N HA -0.091 4.649 4.740 -0.001 0.000 0.183 254 N C 1.805 177.355 175.510 0.065 0.000 1.016 254 N CA 0.787 53.837 53.050 0.001 0.000 0.866 254 N CB -0.054 38.431 38.487 -0.004 0.000 0.980 254 N HN 0.202 nan 8.380 nan 0.000 0.430 255 I N 0.836 121.381 120.570 -0.043 0.000 2.202 255 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 255 I C 2.340 178.474 176.117 0.028 0.000 1.091 255 I CA 0.945 62.227 61.300 -0.030 0.000 1.368 255 I CB -0.137 37.820 38.000 -0.071 0.000 1.058 255 I HN 0.031 nan 8.210 nan 0.000 0.410 256 K N 1.102 121.509 120.400 0.012 0.000 2.044 256 K HA -0.298 4.021 4.320 -0.001 0.000 0.210 256 K C 2.196 178.819 176.600 0.039 0.000 1.049 256 K CA 1.946 58.239 56.287 0.011 0.000 0.927 256 K CB -0.938 31.561 32.500 -0.002 0.000 0.713 256 K HN 0.291 nan 8.250 nan 0.000 0.443 257 Y N 0.895 121.170 120.300 -0.041 0.000 2.081 257 Y HA -0.232 4.318 4.550 0.001 0.000 0.280 257 Y C 1.752 177.645 175.900 -0.011 0.000 1.163 257 Y CA 2.268 60.342 58.100 -0.043 0.000 1.135 257 Y CB -0.356 38.051 38.460 -0.089 0.000 0.970 257 Y HN 0.080 nan 8.280 nan 0.000 0.498 258 L N -1.206 120.043 121.223 0.045 0.000 2.046 258 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 258 L C 2.361 179.189 176.870 -0.070 0.000 1.077 258 L CA 1.213 56.048 54.840 -0.008 0.000 0.747 258 L CB -0.772 41.386 42.059 0.164 0.000 0.896 258 L HN 0.152 nan 8.230 nan 0.000 0.432 259 V N -0.345 119.550 119.914 -0.031 0.000 2.407 259 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 259 V C 1.953 178.003 176.094 -0.074 0.000 1.055 259 V CA 1.800 64.083 62.300 -0.028 0.000 1.049 259 V CB -0.497 31.322 31.823 -0.006 0.000 0.662 259 V HN 0.417 nan 8.190 nan 0.000 0.455 260 D N -0.232 120.093 120.400 -0.124 0.000 2.264 260 D HA -0.077 4.562 4.640 -0.001 0.000 0.208 260 D C 1.895 178.087 176.300 -0.181 0.000 0.966 260 D CA 0.712 54.630 54.000 -0.136 0.000 0.864 260 D CB -0.133 40.589 40.800 -0.131 0.000 0.933 260 D HN 0.269 nan 8.370 nan 0.000 0.499 261 K N -0.194 120.044 120.400 -0.270 0.000 2.458 261 K HA 0.213 4.533 4.320 -0.001 0.000 0.194 261 K C 1.067 177.593 176.600 -0.123 0.000 1.024 261 K CA 0.215 56.359 56.287 -0.239 0.000 1.108 261 K CB 0.185 32.471 32.500 -0.356 0.000 0.846 261 K HN 0.134 nan 8.250 nan 0.000 0.518 262 G N 1.351 110.100 108.800 -0.085 0.000 2.147 262 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.244 262 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.244 262 G C 0.375 175.270 174.900 -0.008 0.000 1.005 262 G CA 0.126 45.205 45.100 -0.036 0.000 0.713 262 G HN 0.360 nan 8.290 nan 0.000 0.515 263 L N 0.470 121.689 121.223 -0.007 0.000 2.818 263 L HA 0.177 4.517 4.340 -0.001 0.000 0.243 263 L C 2.526 179.464 176.870 0.113 0.000 1.185 263 L CA 0.571 55.435 54.840 0.039 0.000 0.988 263 L CB 0.101 42.156 42.059 -0.007 0.000 1.292 263 L HN 0.582 nan 8.230 nan 0.000 0.519 264 Q N 0.254 120.103 119.800 0.081 0.000 2.291 264 Q HA -0.161 4.179 4.340 -0.001 0.000 0.206 264 Q C 1.130 177.178 176.000 0.080 0.000 0.976 264 Q CA 0.993 56.843 55.803 0.078 0.000 0.875 264 Q CB -0.074 28.695 28.738 0.052 0.000 0.927 264 Q HN 0.286 nan 8.270 nan 0.000 0.450 265 K N 0.321 120.782 120.400 0.101 0.000 2.525 265 K HA -0.011 4.308 4.320 -0.001 0.000 0.192 265 K C 0.508 177.015 176.600 -0.155 0.000 1.029 265 K CA 0.512 56.793 56.287 -0.010 0.000 1.029 265 K CB 0.192 32.668 32.500 -0.040 0.000 0.814 265 K HN 0.506 nan 8.250 nan 0.000 0.503 266 H N -0.438 118.624 119.070 -0.013 0.000 2.475 266 H HA 0.315 4.871 4.556 -0.001 0.000 0.276 266 H C -0.238 175.059 175.328 -0.052 0.000 1.126 266 H CA -0.120 55.905 56.048 -0.037 0.000 1.023 266 H CB 0.500 30.241 29.762 -0.037 0.000 1.669 266 H HN -0.030 nan 8.280 nan 0.000 0.573 267 I N 1.658 122.252 120.570 0.040 0.000 2.499 267 I HA 0.164 4.333 4.170 -0.001 0.000 0.288 267 I C 0.092 176.214 176.117 0.007 0.000 1.048 267 I CA -0.642 60.688 61.300 0.049 0.000 1.062 267 I CB 2.266 40.376 38.000 0.184 0.000 1.238 267 I HN 0.009 nan 8.210 nan 0.000 0.426 268 T N 3.784 118.314 114.554 -0.040 0.000 2.926 268 T HA 0.802 5.151 4.350 -0.001 0.000 0.289 268 T C -0.615 174.100 174.700 0.025 0.000 1.054 268 T CA -0.857 61.229 62.100 -0.023 0.000 1.015 268 T CB 2.040 70.868 68.868 -0.067 0.000 1.167 268 T HN 0.344 nan 8.240 nan 0.000 0.526 269 L N 1.229 122.472 121.223 0.032 0.000 2.303 269 L HA 0.858 5.197 4.340 -0.001 0.000 0.266 269 L C -0.169 176.705 176.870 0.007 0.000 1.011 269 L CA -0.829 54.039 54.840 0.047 0.000 0.818 269 L CB 2.253 44.351 42.059 0.064 0.000 1.326 269 L HN 1.171 nan 8.230 nan 0.000 0.435 270 S N 0.151 115.842 115.700 -0.016 0.000 2.595 270 S HA 0.409 4.879 4.470 -0.001 0.000 0.270 270 S C -0.527 174.033 174.600 -0.067 0.000 1.145 270 S CA -0.829 57.350 58.200 -0.035 0.000 0.825 270 S CB 1.317 64.502 63.200 -0.026 0.000 1.107 270 S HN 0.320 nan 8.310 nan 0.000 0.461 271 L N 1.239 122.421 121.223 -0.069 0.000 2.470 271 L HA 0.356 4.695 4.340 -0.001 0.000 0.219 271 L C 0.847 177.687 176.870 -0.050 0.000 1.071 271 L CA 1.545 56.341 54.840 -0.072 0.000 0.850 271 L CB -1.587 40.446 42.059 -0.044 0.000 1.040 271 L HN 1.173 nan 8.230 nan 0.000 0.475 272 D N 1.576 121.964 120.400 -0.020 0.000 2.740 272 D HA -0.222 4.417 4.640 -0.001 0.000 0.231 272 D C 0.553 176.988 176.300 0.227 0.000 1.194 272 D CA 0.762 54.820 54.000 0.097 0.000 0.673 272 D CB -0.497 40.257 40.800 -0.076 0.000 0.995 272 D HN 0.299 nan 8.370 nan 0.000 0.411 273 A N 1.157 124.091 122.820 0.190 0.000 3.037 273 A HA 0.572 4.891 4.320 -0.001 0.000 0.272 273 A C 1.533 179.244 177.584 0.212 0.000 1.723 273 A CA 0.237 52.416 52.037 0.236 0.000 1.413 273 A CB -0.135 18.928 19.000 0.105 0.000 1.112 273 A HN 0.564 nan 8.150 nan 0.000 0.606 274 G N 0.487 109.423 108.800 0.227 0.000 3.502 274 G HA2 0.310 4.270 3.960 -0.001 0.000 0.267 274 G HA3 0.310 4.270 3.960 -0.001 0.000 0.267 274 G C 0.541 175.362 174.900 -0.131 0.000 1.090 274 G CA -0.318 44.758 45.100 -0.041 0.000 0.795 274 G HN 0.543 nan 8.290 nan 0.000 0.535 275 R N -0.676 119.597 120.500 -0.378 0.000 2.803 275 R HA 0.456 4.795 4.340 -0.001 0.000 0.276 275 R C 0.614 176.570 176.300 -0.574 0.000 0.978 275 R CA -0.893 54.766 56.100 -0.734 0.000 0.939 275 R CB 1.931 31.419 30.300 -1.352 0.000 1.179 275 R HN 0.050 nan 8.270 nan 0.000 0.472 276 I N 1.586 121.849 120.570 -0.512 0.000 2.493 276 I HA -0.181 3.989 4.170 -0.001 0.000 0.254 276 I C 0.979 176.983 176.117 -0.189 0.000 1.160 276 I CA 1.383 62.445 61.300 -0.397 0.000 1.445 276 I CB 0.264 38.091 38.000 -0.289 0.000 1.086 276 I HN 0.519 nan 8.210 nan 0.000 0.433 277 L N -0.198 120.901 121.223 -0.207 0.000 2.612 277 L HA -0.032 4.308 4.340 -0.001 0.000 0.230 277 L C 0.923 177.900 176.870 0.178 0.000 1.140 277 L CA -0.110 54.715 54.840 -0.025 0.000 0.896 277 L CB -0.260 41.770 42.059 -0.048 0.000 1.065 277 L HN 0.259 nan 8.230 nan 0.000 0.447 278 Y N 0.148 120.411 120.300 -0.062 0.000 2.461 278 Y HA 0.241 4.791 4.550 -0.000 0.000 0.277 278 Y C 0.727 176.646 175.900 0.032 0.000 1.182 278 Y CA -0.409 57.672 58.100 -0.031 0.000 1.276 278 Y CB -0.239 38.189 38.460 -0.052 0.000 1.087 278 Y HN 0.287 nan 8.280 nan 0.000 0.519 279 Q N -0.654 119.281 119.800 0.224 0.000 2.394 279 Q HA 0.335 4.674 4.340 -0.001 0.000 0.273 279 Q C 0.881 177.019 176.000 0.230 0.000 1.089 279 Q CA -0.702 55.253 55.803 0.253 0.000 0.812 279 Q CB 2.764 31.716 28.738 0.356 0.000 1.353 279 Q HN 0.054 nan 8.270 nan 0.000 0.438 280 R N 1.465 122.093 120.500 0.214 0.000 2.062 280 R HA -0.124 4.216 4.340 -0.001 0.000 0.231 280 R C 1.212 177.593 176.300 0.136 0.000 1.136 280 R CA 1.702 57.895 56.100 0.154 0.000 0.948 280 R CB 0.123 30.524 30.300 0.168 0.000 0.845 280 R HN 0.657 nan 8.270 nan 0.000 0.430 281 N N -0.346 118.444 118.700 0.149 0.000 2.106 281 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 281 N C 1.767 177.323 175.510 0.078 0.000 1.029 281 N CA 1.283 54.384 53.050 0.085 0.000 0.848 281 N CB -0.384 38.131 38.487 0.047 0.000 1.007 281 N HN 0.238 nan 8.380 nan 0.000 0.423 282 Y N 1.623 121.978 120.300 0.092 0.000 2.151 282 Y HA -0.169 4.380 4.550 -0.001 0.000 0.284 282 Y C 2.669 178.591 175.900 0.038 0.000 1.166 282 Y CA 1.550 59.690 58.100 0.067 0.000 1.163 282 Y CB -0.914 37.591 38.460 0.075 0.000 0.974 282 Y HN 0.101 nan 8.280 nan 0.000 0.511 283 G N -0.485 108.433 108.800 0.197 0.000 2.440 283 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 283 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 283 G C 1.576 176.515 174.900 0.066 0.000 1.154 283 G CA 1.004 46.164 45.100 0.100 0.000 0.767 283 G HN 0.245 nan 8.290 nan 0.000 0.552 284 L N 1.679 122.939 121.223 0.060 0.000 2.083 284 L HA -0.047 4.292 4.340 -0.001 0.000 0.209 284 L C 3.282 180.172 176.870 0.034 0.000 1.083 284 L CA 2.227 57.088 54.840 0.034 0.000 0.752 284 L CB -1.321 40.755 42.059 0.028 0.000 0.899 284 L HN 0.484 nan 8.230 nan 0.000 0.433 285 T N -3.842 110.740 114.554 0.047 0.000 3.007 285 T HA -0.129 4.221 4.350 -0.001 0.000 0.270 285 T C 1.423 176.152 174.700 0.049 0.000 1.107 285 T CA 0.742 62.867 62.100 0.042 0.000 1.118 285 T CB -0.144 68.753 68.868 0.049 0.000 0.889 285 T HN 0.101 nan 8.240 nan 0.000 0.506 286 K N 1.053 121.485 120.400 0.054 0.000 2.397 286 K HA 0.350 4.670 4.320 -0.001 0.000 0.202 286 K C 1.350 177.962 176.600 0.020 0.000 1.022 286 K CA 0.341 56.649 56.287 0.036 0.000 1.141 286 K CB 0.007 32.527 32.500 0.034 0.000 0.857 286 K HN 0.536 nan 8.250 nan 0.000 0.514 287 G N 2.163 110.974 108.800 0.018 0.000 2.273 287 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.280 287 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.280 287 G C -0.351 174.550 174.900 0.002 0.000 1.047 287 G CA 0.495 45.600 45.100 0.008 0.000 0.869 287 G HN 0.336 nan 8.290 nan 0.000 0.502 288 K N -0.804 119.596 120.400 0.001 0.000 2.435 288 K HA 0.490 4.810 4.320 -0.001 0.000 0.251 288 K C -0.181 176.403 176.600 -0.026 0.000 0.954 288 K CA -0.832 55.447 56.287 -0.014 0.000 0.820 288 K CB 1.914 34.406 32.500 -0.014 0.000 1.292 288 K HN 0.150 nan 8.250 nan 0.000 0.436 289 Q N 2.266 122.033 119.800 -0.055 0.000 2.314 289 Q HA 0.186 4.525 4.340 -0.001 0.000 0.257 289 Q C -0.984 174.917 176.000 -0.165 0.000 0.975 289 Q CA -0.026 55.715 55.803 -0.104 0.000 0.933 289 Q CB 0.779 29.445 28.738 -0.120 0.000 1.195 289 Q HN 0.754 nan 8.270 nan 0.000 0.426 290 T N 0.030 114.478 114.554 -0.176 0.000 2.883 290 T HA 0.587 4.937 4.350 -0.001 0.000 0.296 290 T C -0.616 173.929 174.700 -0.258 0.000 1.117 290 T CA -0.698 61.283 62.100 -0.198 0.000 1.006 290 T CB 0.717 69.570 68.868 -0.025 0.000 1.191 290 T HN 0.258 nan 8.240 nan 0.000 0.508 291 F N 0.159 120.122 119.950 0.022 0.000 2.378 291 F HA 0.819 5.347 4.527 0.000 0.000 0.325 291 F C 1.215 177.036 175.800 0.036 0.000 1.097 291 F CA 0.277 58.290 58.000 0.023 0.000 1.079 291 F CB 1.587 40.503 39.000 -0.139 0.000 1.240 291 F HN 1.124 nan 8.300 nan 0.000 0.519 292 G N 0.354 109.365 108.800 0.350 0.000 3.000 292 G HA2 0.301 4.260 3.960 -0.001 0.000 0.170 292 G HA3 0.301 4.260 3.960 -0.001 0.000 0.170 292 G C -0.103 174.965 174.900 0.281 0.000 1.160 292 G CA -0.533 44.719 45.100 0.253 0.000 0.945 292 G HN 0.394 nan 8.290 nan 0.000 0.593 293 L N 1.333 122.723 121.223 0.279 0.000 2.083 293 L HA 0.109 4.449 4.340 -0.001 0.000 0.209 293 L C 3.294 180.452 176.870 0.480 0.000 1.083 293 L CA 2.401 57.438 54.840 0.328 0.000 0.752 293 L CB -1.128 41.109 42.059 0.297 0.000 0.899 293 L HN 0.597 nan 8.230 nan 0.000 0.433 294 A N -1.960 121.129 122.820 0.449 0.000 2.015 294 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 294 A C 2.258 180.097 177.584 0.426 0.000 1.163 294 A CA 1.106 53.415 52.037 0.453 0.000 0.646 294 A CB -0.977 18.217 19.000 0.323 0.000 0.806 294 A HN 0.505 nan 8.150 nan 0.000 0.448 295 Y N 0.021 120.451 120.300 0.217 0.000 2.315 295 Y HA -0.194 4.356 4.550 -0.001 0.000 0.288 295 Y C 1.880 177.814 175.900 0.057 0.000 1.154 295 Y CA 1.553 59.677 58.100 0.040 0.000 1.229 295 Y CB -0.177 38.242 38.460 -0.068 0.000 0.980 295 Y HN 0.290 nan 8.280 nan 0.000 0.540 296 L N -0.462 120.905 121.223 0.240 0.000 2.012 296 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 296 L C 1.814 178.600 176.870 -0.139 0.000 1.073 296 L CA 2.084 56.935 54.840 0.017 0.000 0.748 296 L CB -0.958 41.013 42.059 -0.147 0.000 0.891 296 L HN 0.226 nan 8.230 nan 0.000 0.431 297 F N -0.616 119.373 119.950 0.065 0.000 2.270 297 F HA -0.037 4.490 4.527 -0.000 0.000 0.295 297 F C 2.171 177.945 175.800 -0.045 0.000 1.087 297 F CA 0.846 58.855 58.000 0.013 0.000 1.365 297 F CB -0.528 38.481 39.000 0.015 0.000 1.056 297 F HN 0.104 nan 8.300 nan 0.000 0.506 298 D N -0.489 119.974 120.400 0.106 0.000 2.277 298 D HA -0.005 4.634 4.640 -0.001 0.000 0.208 298 D C 2.121 178.313 176.300 -0.179 0.000 0.962 298 D CA 0.778 54.768 54.000 -0.016 0.000 0.865 298 D CB 0.103 40.906 40.800 0.005 0.000 0.939 298 D HN 0.196 nan 8.370 nan 0.000 0.510 299 R N -1.276 119.009 120.500 -0.359 0.000 2.756 299 R HA 0.140 4.480 4.340 -0.001 0.000 0.170 299 R C 1.846 177.936 176.300 -0.350 0.000 0.800 299 R CA -0.170 55.614 56.100 -0.526 0.000 1.052 299 R CB -0.851 28.707 30.300 -1.237 0.000 1.437 299 R HN 0.100 nan 8.270 nan 0.000 0.607 300 F N 2.452 122.132 119.950 -0.451 0.000 2.128 300 F HA 0.053 4.581 4.527 0.000 0.000 0.295 300 F C 2.137 177.841 175.800 -0.159 0.000 1.100 300 F CA 1.278 59.138 58.000 -0.233 0.000 1.260 300 F CB -0.286 38.639 39.000 -0.125 0.000 1.009 300 F HN -0.146 nan 8.300 nan 0.000 0.476 301 L N 0.192 121.318 121.223 -0.162 0.000 2.042 301 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 301 L C -0.577 176.166 176.870 -0.210 0.000 1.076 301 L CA 1.256 55.975 54.840 -0.201 0.000 0.749 301 L CB -2.121 39.874 42.059 -0.107 0.000 0.893 301 L HN 0.110 nan 8.230 nan 0.000 0.432 302 P HA -0.171 nan 4.420 nan 0.000 0.218 302 P C 1.727 178.911 177.300 -0.192 0.000 1.149 302 P CA 0.975 63.988 63.100 -0.145 0.000 0.817 302 P CB 0.104 31.736 31.700 -0.113 0.000 0.785 303 L N -1.099 119.955 121.223 -0.282 0.000 2.027 303 L HA -0.126 4.213 4.340 -0.001 0.000 0.206 303 L C 1.991 178.657 176.870 -0.340 0.000 1.074 303 L CA 1.780 56.440 54.840 -0.301 0.000 0.745 303 L CB -1.471 40.376 42.059 -0.352 0.000 0.898 303 L HN -0.155 nan 8.230 nan 0.000 0.433 304 L N 0.014 120.941 121.223 -0.493 0.000 2.021 304 L HA -0.294 4.046 4.340 -0.001 0.000 0.215 304 L C 2.567 179.319 176.870 -0.196 0.000 1.074 304 L CA 1.901 56.523 54.840 -0.365 0.000 0.760 304 L CB -1.034 40.807 42.059 -0.363 0.000 0.889 304 L HN 0.330 nan 8.230 nan 0.000 0.433 305 K N -1.253 119.050 120.400 -0.163 0.000 2.057 305 K HA -0.224 4.096 4.320 -0.001 0.000 0.206 305 K C 2.059 178.605 176.600 -0.089 0.000 1.050 305 K CA 1.380 57.608 56.287 -0.099 0.000 0.935 305 K CB -0.202 32.251 32.500 -0.078 0.000 0.715 305 K HN 0.406 nan 8.250 nan 0.000 0.439 306 Q N 1.162 120.900 119.800 -0.105 0.000 2.096 306 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 306 Q C 1.877 177.832 176.000 -0.074 0.000 0.982 306 Q CA 2.008 57.761 55.803 -0.083 0.000 0.850 306 Q CB -0.001 28.683 28.738 -0.089 0.000 0.901 306 Q HN 0.300 nan 8.270 nan 0.000 0.422 307 V N -3.320 116.539 119.914 -0.092 0.000 3.510 307 V HA 0.315 4.435 4.120 -0.001 0.000 0.270 307 V C 0.976 177.036 176.094 -0.055 0.000 1.201 307 V CA 0.950 63.208 62.300 -0.070 0.000 1.166 307 V CB -0.160 31.616 31.823 -0.078 0.000 0.825 307 V HN 0.492 nan 8.190 nan 0.000 0.484 308 G N -0.505 108.260 108.800 -0.058 0.000 2.135 308 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.183 308 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.183 308 G C -0.140 174.736 174.900 -0.039 0.000 1.004 308 G CA -0.163 44.912 45.100 -0.042 0.000 0.677 308 G HN 0.712 nan 8.290 nan 0.000 0.512 309 V N 2.101 121.984 119.914 -0.052 0.000 2.530 309 V HA 0.581 4.700 4.120 -0.001 0.000 0.282 309 V C 1.343 177.420 176.094 -0.028 0.000 1.048 309 V CA 0.229 62.505 62.300 -0.040 0.000 0.997 309 V CB 1.418 33.208 31.823 -0.055 0.000 0.987 309 V HN 0.983 nan 8.190 nan 0.000 0.477 310 S N 4.808 120.501 115.700 -0.012 0.000 2.600 310 S HA 0.236 4.705 4.470 -0.001 0.000 0.265 310 S C 0.961 175.568 174.600 0.011 0.000 1.325 310 S CA -0.375 57.823 58.200 -0.003 0.000 1.002 310 S CB 0.732 63.933 63.200 0.002 0.000 0.921 310 S HN 0.670 nan 8.310 nan 0.000 0.554 311 K N 0.696 121.104 120.400 0.013 0.000 2.147 311 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 311 K C 1.921 178.566 176.600 0.074 0.000 1.049 311 K CA 1.808 58.115 56.287 0.034 0.000 0.936 311 K CB -0.216 32.293 32.500 0.015 0.000 0.722 311 K HN 0.675 nan 8.250 nan 0.000 0.446 312 E N 0.460 120.693 120.200 0.055 0.000 2.072 312 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 312 E C 1.848 178.522 176.600 0.123 0.000 0.985 312 E CA 1.172 57.626 56.400 0.088 0.000 0.801 312 E CB -0.201 29.524 29.700 0.042 0.000 0.750 312 E HN 0.291 nan 8.360 nan 0.000 0.452 313 A N 0.739 123.603 122.820 0.074 0.000 1.940 313 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 313 A C 2.240 179.869 177.584 0.074 0.000 1.176 313 A CA 1.263 53.339 52.037 0.064 0.000 0.631 313 A CB -0.675 18.346 19.000 0.035 0.000 0.814 313 A HN 0.208 nan 8.150 nan 0.000 0.446 314 I N -2.174 118.443 120.570 0.078 0.000 2.315 314 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 314 I C 2.290 178.471 176.117 0.105 0.000 1.117 314 I CA 1.196 62.539 61.300 0.072 0.000 1.404 314 I CB -0.260 37.773 38.000 0.054 0.000 1.071 314 I HN 0.432 nan 8.210 nan 0.000 0.419 315 F N 2.065 122.024 119.950 0.015 0.000 2.134 315 F HA -0.266 4.260 4.527 -0.002 0.000 0.299 315 F C 2.140 177.953 175.800 0.021 0.000 1.097 315 F CA 1.745 59.758 58.000 0.022 0.000 1.264 315 F CB -0.277 38.733 39.000 0.017 0.000 1.001 315 F HN 0.089 nan 8.300 nan 0.000 0.479 316 D N 0.660 121.106 120.400 0.078 0.000 2.106 316 D HA -0.228 4.411 4.640 -0.001 0.000 0.191 316 D C 2.439 178.693 176.300 -0.076 0.000 0.997 316 D CA 2.067 56.059 54.000 -0.015 0.000 0.834 316 D CB -0.563 40.264 40.800 0.045 0.000 0.956 316 D HN 0.345 nan 8.370 nan 0.000 0.448 317 I N 0.398 120.953 120.570 -0.026 0.000 2.226 317 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 317 I C 2.381 178.469 176.117 -0.047 0.000 1.100 317 I CA 0.819 62.111 61.300 -0.013 0.000 1.374 317 I CB -0.061 37.960 38.000 0.036 0.000 1.057 317 I HN -0.013 nan 8.210 nan 0.000 0.413 318 L N -1.034 120.139 121.223 -0.083 0.000 2.162 318 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 318 L C 2.022 178.798 176.870 -0.158 0.000 1.086 318 L CA 0.605 55.393 54.840 -0.086 0.000 0.778 318 L CB -0.121 41.902 42.059 -0.060 0.000 0.928 318 L HN 0.071 nan 8.230 nan 0.000 0.446 319 V N -1.673 118.034 119.914 -0.346 0.000 3.054 319 V HA 0.070 4.190 4.120 -0.001 0.000 0.227 319 V C 1.761 177.662 176.094 -0.321 0.000 1.252 319 V CA 0.382 62.422 62.300 -0.434 0.000 1.279 319 V CB -0.203 31.055 31.823 -0.941 0.000 1.118 319 V HN 0.208 nan 8.190 nan 0.000 0.504 320 N N 1.364 119.852 118.700 -0.353 0.000 2.142 320 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 320 N C 1.544 176.992 175.510 -0.103 0.000 1.023 320 N CA 1.778 54.739 53.050 -0.148 0.000 0.852 320 N CB -0.500 37.958 38.487 -0.048 0.000 0.998 320 N HN 0.581 nan 8.380 nan 0.000 0.424 321 N N 0.594 119.228 118.700 -0.110 0.000 2.084 321 N HA -0.084 4.655 4.740 -0.001 0.000 0.190 321 N C -1.137 174.316 175.510 -0.095 0.000 1.030 321 N CA 0.927 53.915 53.050 -0.104 0.000 0.849 321 N CB -0.620 37.809 38.487 -0.097 0.000 1.012 321 N HN 0.258 nan 8.380 nan 0.000 0.423 322 P HA -0.150 nan 4.420 nan 0.000 0.219 322 P C 1.078 178.351 177.300 -0.046 0.000 1.150 322 P CA 1.154 64.220 63.100 -0.058 0.000 0.814 322 P CB 0.064 31.743 31.700 -0.036 0.000 0.787 323 K N 0.142 120.512 120.400 -0.050 0.000 2.147 323 K HA -0.183 4.136 4.320 -0.001 0.000 0.205 323 K C 2.286 178.864 176.600 -0.037 0.000 1.049 323 K CA 1.191 57.460 56.287 -0.030 0.000 0.936 323 K CB -0.132 32.350 32.500 -0.029 0.000 0.722 323 K HN -0.109 nan 8.250 nan 0.000 0.446 324 R N 0.482 120.948 120.500 -0.058 0.000 2.052 324 R HA -0.078 4.262 4.340 -0.001 0.000 0.226 324 R C 2.253 178.505 176.300 -0.081 0.000 1.145 324 R CA 1.547 57.606 56.100 -0.069 0.000 0.952 324 R CB -0.266 29.981 30.300 -0.088 0.000 0.847 324 R HN 0.215 nan 8.270 nan 0.000 0.431 325 V N -0.667 119.192 119.914 -0.092 0.000 2.626 325 V HA -0.062 4.058 4.120 -0.001 0.000 0.252 325 V C 1.893 177.930 176.094 -0.095 0.000 1.067 325 V CA 1.398 63.638 62.300 -0.100 0.000 1.081 325 V CB -0.450 31.307 31.823 -0.109 0.000 0.686 325 V HN 0.252 nan 8.190 nan 0.000 0.468 326 L N 0.804 121.988 121.223 -0.066 0.000 2.567 326 L HA 0.471 4.811 4.340 -0.001 0.000 0.225 326 L C 1.642 178.501 176.870 -0.019 0.000 1.119 326 L CA 0.329 55.145 54.840 -0.041 0.000 0.871 326 L CB -0.426 41.634 42.059 0.001 0.000 1.036 326 L HN 0.363 nan 8.230 nan 0.000 0.459 327 A N 0.191 122.982 122.820 -0.047 0.000 2.477 327 A HA 0.184 4.503 4.320 -0.001 0.000 0.246 327 A C -0.355 177.159 177.584 -0.116 0.000 1.078 327 A CA -0.224 51.773 52.037 -0.068 0.000 0.770 327 A CB -0.195 18.756 19.000 -0.081 0.000 1.011 327 A HN 0.053 nan 8.150 nan 0.000 0.494 328 F N 1.624 121.280 119.950 -0.489 0.000 2.529 328 F HA 0.124 4.651 4.527 -0.001 0.000 0.365 328 F C 0.979 176.587 175.800 -0.320 0.000 1.102 328 F CA 0.560 58.284 58.000 -0.460 0.000 1.271 328 F CB 0.483 39.006 39.000 -0.795 0.000 1.120 328 F HN 0.595 nan 8.300 nan 0.000 0.579 329 D N 2.007 122.334 120.400 -0.122 0.000 2.377 329 D HA 0.098 4.737 4.640 -0.001 0.000 0.245 329 D C -0.068 176.248 176.300 0.026 0.000 1.196 329 D CA -0.218 53.749 54.000 -0.055 0.000 0.962 329 D CB 0.528 41.292 40.800 -0.061 0.000 1.127 329 D HN 0.314 nan 8.370 nan 0.000 0.471 330 E N 0.589 120.810 120.200 0.035 0.000 2.383 330 E HA 0.077 4.426 4.350 -0.001 0.000 0.264 330 E C -0.091 176.557 176.600 0.079 0.000 1.050 330 E CA -0.062 56.382 56.400 0.073 0.000 0.896 330 E CB 0.418 30.152 29.700 0.057 0.000 0.982 330 E HN 0.203 nan 8.360 nan 0.000 0.424 331 K N 2.487 122.951 120.400 0.107 0.000 2.436 331 K HA 0.128 4.447 4.320 -0.001 0.000 0.275 331 K C 0.518 177.163 176.600 0.074 0.000 0.999 331 K CA 0.465 56.811 56.287 0.098 0.000 0.980 331 K CB 0.646 33.212 32.500 0.109 0.000 0.919 331 K HN 0.255 nan 8.250 nan 0.000 0.484 332 R N 1.144 121.688 120.500 0.073 0.000 2.869 332 R HA 0.259 4.599 4.340 -0.001 0.000 0.263 332 R C -0.750 175.601 176.300 0.086 0.000 1.066 332 R CA -1.122 55.020 56.100 0.069 0.000 0.960 332 R CB 1.327 31.667 30.300 0.065 0.000 1.221 332 R HN 0.482 nan 8.270 nan 0.000 0.474 333 N N 0.636 119.384 118.700 0.081 0.000 2.498 333 N HA 0.185 4.924 4.740 -0.001 0.000 0.287 333 N C -1.420 174.178 175.510 0.147 0.000 1.097 333 N CA -0.296 52.814 53.050 0.100 0.000 0.973 333 N CB 0.680 39.204 38.487 0.061 0.000 1.153 333 N HN 0.293 nan 8.380 nan 0.000 0.472 334 F N 2.177 122.140 119.950 0.021 0.000 2.421 334 F HA 0.259 4.786 4.527 -0.001 0.000 0.358 334 F C -0.113 175.703 175.800 0.026 0.000 1.115 334 F CA -0.866 57.148 58.000 0.024 0.000 1.160 334 F CB 0.434 39.443 39.000 0.015 0.000 1.123 334 F HN 0.308 nan 8.300 nan 0.000 0.508 335 D N 9.160 129.197 120.400 -0.605 0.000 2.460 335 D HA 0.317 4.956 4.640 -0.001 0.000 0.232 335 D C -1.847 173.937 176.300 -0.861 0.000 1.079 335 D CA -2.551 51.110 54.000 -0.565 0.000 0.864 335 D CB 1.693 42.342 40.800 -0.252 0.000 1.048 335 D HN 0.266 nan 8.370 nan 0.000 0.523 336 P HA -0.088 nan 4.420 nan 0.000 0.223 336 P C 1.492 178.659 177.300 -0.222 0.000 1.144 336 P CA 0.510 63.289 63.100 -0.536 0.000 0.783 336 P CB 0.502 32.099 31.700 -0.171 0.000 0.771 337 L N -0.822 120.280 121.223 -0.202 0.000 2.418 337 L HA 0.034 4.374 4.340 -0.001 0.000 0.218 337 L C 2.023 178.835 176.870 -0.097 0.000 1.125 337 L CA 0.838 55.612 54.840 -0.110 0.000 0.835 337 L CB -0.347 41.657 42.059 -0.092 0.000 0.953 337 L HN -0.074 nan 8.230 nan 0.000 0.454 338 K N 0.073 120.395 120.400 -0.130 0.000 2.374 338 K HA 0.176 4.495 4.320 -0.001 0.000 0.196 338 K C 0.278 176.849 176.600 -0.048 0.000 1.023 338 K CA 0.005 56.243 56.287 -0.082 0.000 1.103 338 K CB 0.601 33.052 32.500 -0.083 0.000 0.848 338 K HN 0.052 nan 8.250 nan 0.000 0.528 339 V N 3.299 123.189 119.914 -0.040 0.000 2.655 339 V HA -0.058 4.062 4.120 -0.001 0.000 0.300 339 V C 0.970 177.023 176.094 -0.067 0.000 1.044 339 V CA -0.228 62.064 62.300 -0.013 0.000 1.095 339 V CB 0.911 32.763 31.823 0.049 0.000 0.952 339 V HN 0.351 nan 8.190 nan 0.000 0.485 340 S N 4.550 120.191 115.700 -0.099 0.000 2.566 340 S HA 0.101 4.570 4.470 -0.001 0.000 0.280 340 S C 0.920 175.464 174.600 -0.092 0.000 1.343 340 S CA -0.261 57.889 58.200 -0.084 0.000 1.036 340 S CB 0.424 63.575 63.200 -0.081 0.000 0.866 340 S HN 0.691 nan 8.310 nan 0.000 0.526 341 K N 1.182 121.544 120.400 -0.063 0.000 2.097 341 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 341 K C 2.218 178.777 176.600 -0.068 0.000 1.049 341 K CA 1.692 57.944 56.287 -0.057 0.000 0.933 341 K CB -0.234 32.243 32.500 -0.039 0.000 0.717 341 K HN 0.892 nan 8.250 nan 0.000 0.442 342 E N 0.970 121.132 120.200 -0.064 0.000 2.058 342 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 342 E C 1.879 178.414 176.600 -0.108 0.000 0.997 342 E CA 1.327 57.694 56.400 -0.055 0.000 0.801 342 E CB 0.103 29.793 29.700 -0.017 0.000 0.746 342 E HN 0.027 nan 8.360 nan 0.000 0.450 343 V N 1.203 121.008 119.914 -0.182 0.000 2.358 343 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 343 V C 2.479 178.419 176.094 -0.257 0.000 1.047 343 V CA 1.487 63.581 62.300 -0.343 0.000 1.035 343 V CB -0.435 31.013 31.823 -0.625 0.000 0.658 343 V HN 0.349 nan 8.190 nan 0.000 0.452 344 L N -0.238 120.882 121.223 -0.172 0.000 2.012 344 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 344 L C 2.694 179.517 176.870 -0.079 0.000 1.073 344 L CA 1.832 56.614 54.840 -0.096 0.000 0.748 344 L CB -0.650 41.371 42.059 -0.063 0.000 0.891 344 L HN 0.343 nan 8.230 nan 0.000 0.431 345 E N 0.438 120.592 120.200 -0.077 0.000 2.085 345 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 345 E C 1.952 178.514 176.600 -0.064 0.000 0.994 345 E CA 1.257 57.623 56.400 -0.057 0.000 0.801 345 E CB -0.288 29.384 29.700 -0.046 0.000 0.743 345 E HN 0.234 nan 8.360 nan 0.000 0.453 346 L N 0.819 121.985 121.223 -0.096 0.000 2.056 346 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 346 L C 1.871 178.687 176.870 -0.089 0.000 1.078 346 L CA 1.826 56.604 54.840 -0.103 0.000 0.749 346 L CB -0.368 41.584 42.059 -0.180 0.000 0.901 346 L HN -0.003 nan 8.230 nan 0.000 0.433 347 K N -0.514 119.831 120.400 -0.091 0.000 2.103 347 K HA -0.247 4.073 4.320 -0.001 0.000 0.207 347 K C 2.170 178.749 176.600 -0.035 0.000 1.048 347 K CA 1.686 57.944 56.287 -0.049 0.000 0.930 347 K CB -0.144 32.347 32.500 -0.016 0.000 0.716 347 K HN 0.302 nan 8.250 nan 0.000 0.444 348 K N 1.494 121.873 120.400 -0.035 0.000 2.025 348 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 348 K C 1.773 178.358 176.600 -0.025 0.000 1.049 348 K CA 1.346 57.617 56.287 -0.026 0.000 0.933 348 K CB 0.146 32.632 32.500 -0.024 0.000 0.714 348 K HN 0.111 nan 8.250 nan 0.000 0.438 349 E N 0.430 120.611 120.200 -0.030 0.000 2.110 349 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 349 E C 1.605 178.190 176.600 -0.026 0.000 0.988 349 E CA 0.978 57.363 56.400 -0.026 0.000 0.804 349 E CB 0.023 29.708 29.700 -0.026 0.000 0.745 349 E HN 0.358 nan 8.360 nan 0.000 0.458 350 L N 0.435 121.638 121.223 -0.033 0.000 2.612 350 L HA 0.092 4.431 4.340 -0.001 0.000 0.230 350 L C -0.046 176.804 176.870 -0.033 0.000 1.140 350 L CA -0.182 54.638 54.840 -0.034 0.000 0.896 350 L CB -0.255 41.779 42.059 -0.042 0.000 1.065 350 L HN 0.104 nan 8.230 nan 0.000 0.447 351 N N -0.075 118.609 118.700 -0.027 0.000 2.780 351 N HA -0.194 4.546 4.740 -0.001 0.000 0.248 351 N C 0.336 175.829 175.510 -0.027 0.000 1.102 351 N CA 0.464 53.500 53.050 -0.023 0.000 0.697 351 N CB -1.354 37.120 38.487 -0.022 0.000 1.028 351 N HN 0.258 nan 8.380 nan 0.000 0.554 352 L N -1.178 120.030 121.223 -0.026 0.000 2.640 352 L HA 0.239 4.579 4.340 -0.001 0.000 0.230 352 L C 0.767 177.627 176.870 -0.016 0.000 1.123 352 L CA -0.002 54.821 54.840 -0.029 0.000 0.900 352 L CB -0.004 42.038 42.059 -0.028 0.000 1.146 352 L HN 0.249 nan 8.230 nan 0.000 0.484 353 N N 0.000 118.694 118.700 -0.010 0.000 1.763 353 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 353 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 353 N CB 0.000 38.488 38.487 0.001 0.000 1.341 353 N HN 0.000 nan 8.380 nan 0.000 0.667