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 2p4n_1_K DATA FIRST_RESID 3 DATA SEQUENCE DLAECNIKVM CRFRPLNESE VNRGDKYIAK FQGEDTVVIA SKPYAFDRVF DATA SEQUENCE QSSTSQEQVY NDCAKKIVKD VLEGYNGTIF AYGQTSSGKT HTMEGKLHDP DATA SEQUENCE EGMGIIPRIV QDIFNYIYSM DENLEFHIKV SYFEIYLDKI RDLLDVSKTN DATA SEQUENCE LSVHEDKNRV PYVKGCTERF VCSPDEVMDT IDEGKSNRHV AVTNMNEHSS DATA SEQUENCE RSHSIFLINV KQENTQTEQK LSGKLYLVDL AGSEKVSKTG AEGAVLDEAK DATA SEQUENCE NINKSLSALG NVISALAEGS TYVPYRDSKM TRILQDSLGG NCRTTIVICC DATA SEQUENCE SPSSYNESET KSTLLFGQRA KTI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.286 176.300 -0.023 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 3 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 4 L N 1.775 122.971 121.223 -0.044 0.000 1.976 4 L HA 0.150 4.490 4.340 0.000 0.000 0.209 4 L C 1.666 178.511 176.870 -0.041 0.000 1.071 4 L CA 2.993 57.796 54.840 -0.063 0.000 0.746 4 L CB -0.267 41.726 42.059 -0.111 0.000 0.890 4 L HN 0.113 nan 8.230 nan 0.000 0.432 5 A N -3.158 119.641 122.820 -0.034 0.000 2.664 5 A HA 0.311 4.631 4.320 0.000 0.000 0.222 5 A C -0.129 177.445 177.584 -0.016 0.000 1.320 5 A CA 0.120 52.143 52.037 -0.023 0.000 1.029 5 A CB 0.162 19.147 19.000 -0.024 0.000 1.318 5 A HN 0.303 nan 8.150 nan 0.000 0.589 6 E N -0.540 119.653 120.200 -0.013 0.000 7.387 6 E HA -0.205 4.145 4.350 0.000 0.000 0.318 6 E C -0.215 176.381 176.600 -0.007 0.000 0.824 6 E CA 0.908 57.305 56.400 -0.006 0.000 1.347 6 E CB -1.572 28.125 29.700 -0.005 0.000 0.927 6 E HN 1.741 nan 8.360 nan 0.000 0.269 7 C N 4.678 123.978 119.300 0.000 0.000 3.443 7 C HA -0.179 4.281 4.460 0.000 0.000 0.300 7 C C 0.095 175.086 174.990 0.002 0.000 1.072 7 C CA 0.479 59.497 59.018 -0.001 0.000 2.449 7 C CB -1.920 25.810 27.740 -0.017 0.000 1.474 7 C HN 0.539 nan 8.230 nan 0.000 0.523 8 N N 3.359 122.066 118.700 0.011 0.000 3.209 8 N HA 0.450 5.190 4.740 0.000 0.000 0.309 8 N C -0.121 175.408 175.510 0.031 0.000 1.384 8 N CA 0.233 53.289 53.050 0.011 0.000 1.173 8 N CB 0.088 38.575 38.487 -0.000 0.000 1.460 8 N HN 0.779 nan 8.380 nan 0.000 0.534 9 I N 0.389 120.976 120.570 0.028 0.000 2.312 9 I HA 0.224 4.394 4.170 0.000 0.000 0.290 9 I C 0.315 176.459 176.117 0.046 0.000 1.008 9 I CA -0.549 60.777 61.300 0.043 0.000 1.226 9 I CB 0.958 38.970 38.000 0.020 0.000 1.371 9 I HN -0.112 nan 8.210 nan 0.000 0.468 10 K N 5.256 125.697 120.400 0.067 0.000 2.156 10 K HA 0.739 5.059 4.320 0.000 0.000 0.254 10 K C -1.107 175.550 176.600 0.094 0.000 0.950 10 K CA -0.780 55.551 56.287 0.073 0.000 0.849 10 K CB 2.877 35.417 32.500 0.068 0.000 1.100 10 K HN 0.285 nan 8.250 nan 0.000 0.434 11 V N 3.640 123.619 119.914 0.109 0.000 2.531 11 V HA 0.399 4.519 4.120 0.000 0.000 0.301 11 V C -0.970 175.171 176.094 0.078 0.000 1.034 11 V CA -0.867 61.498 62.300 0.110 0.000 0.865 11 V CB 1.538 33.465 31.823 0.174 0.000 0.995 11 V HN 0.715 nan 8.190 nan 0.000 0.424 12 M N 4.527 124.137 119.600 0.016 0.000 2.393 12 M HA 0.507 4.987 4.480 0.000 0.000 0.316 12 M C -0.647 175.574 176.300 -0.132 0.000 1.087 12 M CA 0.023 55.291 55.300 -0.053 0.000 0.937 12 M CB 1.742 34.406 32.600 0.106 0.000 1.668 12 M HN 0.679 nan 8.290 nan 0.000 0.438 13 C N 3.655 122.797 119.300 -0.263 0.000 2.273 13 C HA 0.713 5.173 4.460 0.000 0.000 0.328 13 C C -0.232 174.787 174.990 0.049 0.000 1.275 13 C CA -0.530 58.329 59.018 -0.266 0.000 1.704 13 C CB 0.025 27.489 27.740 -0.460 0.000 2.326 13 C HN 0.941 nan 8.230 nan 0.000 0.517 14 R N 4.955 125.508 120.500 0.088 0.000 2.360 14 R HA 0.555 4.895 4.340 0.000 0.000 0.318 14 R C -1.523 174.815 176.300 0.063 0.000 0.950 14 R CA -0.397 55.857 56.100 0.257 0.000 0.837 14 R CB 0.617 31.073 30.300 0.260 0.000 1.165 14 R HN 0.703 nan 8.270 nan 0.000 0.458 15 F N 3.709 123.772 119.950 0.187 0.000 2.399 15 F HA 0.430 4.957 4.527 0.000 0.000 0.334 15 F C 0.853 176.718 175.800 0.109 0.000 1.097 15 F CA -0.253 57.836 58.000 0.148 0.000 1.076 15 F CB 1.274 40.429 39.000 0.259 0.000 1.162 15 F HN 0.471 nan 8.300 nan 0.000 0.495 16 R N 2.267 122.895 120.500 0.214 0.000 2.782 16 R HA 0.721 5.061 4.340 0.000 0.000 0.258 16 R C -3.048 173.351 176.300 0.166 0.000 1.055 16 R CA -2.123 54.042 56.100 0.109 0.000 1.065 16 R CB 0.349 30.641 30.300 -0.013 0.000 1.172 16 R HN 0.222 nan 8.270 nan 0.000 0.510 17 P HA 0.072 nan 4.420 nan 0.000 0.274 17 P C -0.546 176.828 177.300 0.123 0.000 1.231 17 P CA -0.409 62.784 63.100 0.155 0.000 0.790 17 P CB 0.523 32.274 31.700 0.084 0.000 0.951 18 L N 2.608 123.931 121.223 0.167 0.000 2.490 18 L HA 0.046 4.386 4.340 0.000 0.000 0.274 18 L C 1.173 178.081 176.870 0.062 0.000 1.201 18 L CA 0.090 54.995 54.840 0.108 0.000 0.869 18 L CB -0.089 42.056 42.059 0.143 0.000 1.123 18 L HN 0.555 nan 8.230 nan 0.000 0.484 19 N N 0.987 119.706 118.700 0.031 0.000 2.458 19 N HA 0.034 4.774 4.740 0.000 0.000 0.271 19 N C 0.517 176.032 175.510 0.008 0.000 1.210 19 N CA -0.656 52.401 53.050 0.012 0.000 0.978 19 N CB 0.530 39.015 38.487 -0.004 0.000 1.206 19 N HN 0.464 nan 8.380 nan 0.000 0.536 20 E N 0.166 120.368 120.200 0.002 0.000 2.160 20 E HA -0.157 4.193 4.350 0.000 0.000 0.195 20 E C 1.032 177.624 176.600 -0.013 0.000 0.991 20 E CA 1.168 57.567 56.400 -0.002 0.000 0.810 20 E CB -0.205 29.493 29.700 -0.002 0.000 0.742 20 E HN 0.700 nan 8.360 nan 0.000 0.466 21 S N 0.749 116.436 115.700 -0.022 0.000 2.383 21 S HA -0.117 4.353 4.470 0.000 0.000 0.227 21 S C 1.789 176.352 174.600 -0.061 0.000 1.026 21 S CA 1.070 59.245 58.200 -0.041 0.000 0.981 21 S CB -0.140 63.033 63.200 -0.044 0.000 0.818 21 S HN 0.347 nan 8.310 nan 0.000 0.472 22 E N 0.779 120.951 120.200 -0.046 0.000 2.072 22 E HA -0.058 4.292 4.350 0.000 0.000 0.190 22 E C 2.103 178.684 176.600 -0.032 0.000 0.982 22 E CA 0.978 57.346 56.400 -0.052 0.000 0.803 22 E CB -0.215 29.476 29.700 -0.014 0.000 0.755 22 E HN 0.243 nan 8.360 nan 0.000 0.453 23 V N 2.388 122.298 119.914 -0.006 0.000 2.358 23 V HA -0.279 3.841 4.120 0.000 0.000 0.246 23 V C 2.293 178.382 176.094 -0.010 0.000 1.047 23 V CA 1.854 64.158 62.300 0.006 0.000 1.035 23 V CB -0.711 31.123 31.823 0.018 0.000 0.658 23 V HN 0.404 nan 8.190 nan 0.000 0.452 24 N N 0.590 119.277 118.700 -0.021 0.000 2.166 24 N HA -0.256 4.484 4.740 0.000 0.000 0.186 24 N C 2.142 177.627 175.510 -0.041 0.000 1.019 24 N CA 1.599 54.633 53.050 -0.027 0.000 0.856 24 N CB -0.121 38.349 38.487 -0.029 0.000 0.993 24 N HN 0.415 nan 8.380 nan 0.000 0.426 25 R N -0.103 120.356 120.500 -0.069 0.000 2.148 25 R HA -0.069 4.271 4.340 0.000 0.000 0.227 25 R C 0.847 177.109 176.300 -0.064 0.000 1.103 25 R CA 1.285 57.325 56.100 -0.101 0.000 0.983 25 R CB -0.125 30.053 30.300 -0.202 0.000 0.874 25 R HN 0.439 nan 8.270 nan 0.000 0.451 26 G N 1.011 109.789 108.800 -0.036 0.000 2.138 26 G HA2 -0.171 3.789 3.960 0.000 0.000 0.193 26 G HA3 -0.171 3.789 3.960 0.000 0.000 0.193 26 G C -0.761 174.145 174.900 0.011 0.000 0.998 26 G CA 0.027 45.123 45.100 -0.007 0.000 0.668 26 G HN 0.384 nan 8.290 nan 0.000 0.516 27 D N 0.660 121.063 120.400 0.003 0.000 2.378 27 D HA 0.492 5.132 4.640 0.000 0.000 0.238 27 D C 0.813 177.150 176.300 0.061 0.000 1.180 27 D CA 0.515 54.538 54.000 0.037 0.000 0.895 27 D CB 0.675 41.493 40.800 0.029 0.000 1.192 27 D HN 0.431 nan 8.370 nan 0.000 0.438 28 K N 0.157 120.604 120.400 0.078 0.000 2.340 28 K HA 0.259 4.579 4.320 0.000 0.000 0.244 28 K C -0.909 175.768 176.600 0.129 0.000 0.973 28 K CA -0.955 55.394 56.287 0.103 0.000 0.828 28 K CB 1.592 34.145 32.500 0.087 0.000 1.226 28 K HN 0.322 nan 8.250 nan 0.000 0.437 29 Y N 3.484 123.807 120.300 0.038 0.000 2.585 29 Y HA 0.092 4.642 4.550 0.000 0.000 0.354 29 Y C 0.957 176.862 175.900 0.009 0.000 1.024 29 Y CA -0.283 57.839 58.100 0.036 0.000 1.321 29 Y CB -0.021 38.463 38.460 0.040 0.000 1.151 29 Y HN 0.546 nan 8.280 nan 0.000 0.525 30 I N 1.747 122.324 120.570 0.013 0.000 3.427 30 I HA 0.362 4.532 4.170 0.000 0.000 0.288 30 I C 0.892 176.974 176.117 -0.058 0.000 1.249 30 I CA -0.096 61.211 61.300 0.011 0.000 1.421 30 I CB -0.098 37.899 38.000 -0.004 0.000 1.086 30 I HN 0.513 nan 8.210 nan 0.000 0.448 31 A N 1.880 124.577 122.820 -0.206 0.000 2.404 31 A HA 0.481 4.801 4.320 0.000 0.000 0.273 31 A C -0.301 177.042 177.584 -0.401 0.000 1.144 31 A CA -0.059 51.696 52.037 -0.470 0.000 0.806 31 A CB 0.142 18.490 19.000 -1.087 0.000 1.080 31 A HN 0.289 nan 8.150 nan 0.000 0.509 32 K N 1.396 121.485 120.400 -0.519 0.000 2.207 32 K HA 0.712 5.032 4.320 0.000 0.000 0.255 32 K C -1.198 175.021 176.600 -0.635 0.000 0.941 32 K CA -0.055 56.018 56.287 -0.357 0.000 0.825 32 K CB 1.259 33.682 32.500 -0.129 0.000 1.119 32 K HN 0.534 nan 8.250 nan 0.000 0.430 33 F N 0.792 120.750 119.950 0.013 0.000 2.538 33 F HA 0.524 5.051 4.527 0.000 0.000 0.325 33 F C -0.108 175.709 175.800 0.029 0.000 1.066 33 F CA -0.676 57.340 58.000 0.027 0.000 0.946 33 F CB 1.984 40.999 39.000 0.024 0.000 1.199 33 F HN 0.183 nan 8.300 nan 0.000 0.473 34 Q N 0.826 120.750 119.800 0.208 0.000 2.268 34 Q HA 0.532 4.872 4.340 0.000 0.000 0.266 34 Q C -0.072 176.001 176.000 0.121 0.000 1.006 34 Q CA -0.580 55.297 55.803 0.124 0.000 0.824 34 Q CB 2.560 31.339 28.738 0.068 0.000 1.306 34 Q HN 1.018 nan 8.270 nan 0.000 0.424 35 G N 2.018 110.873 108.800 0.092 0.000 2.692 35 G HA2 -0.342 3.618 3.960 0.000 0.000 0.248 35 G HA3 -0.342 3.618 3.960 0.000 0.000 0.248 35 G C 0.127 175.079 174.900 0.087 0.000 1.340 35 G CA 0.436 45.580 45.100 0.073 0.000 0.896 35 G HN 0.823 nan 8.290 nan 0.000 0.570 36 E N -0.528 119.709 120.200 0.063 0.000 2.444 36 E HA 0.390 4.740 4.350 0.000 0.000 0.191 36 E C 0.793 177.419 176.600 0.044 0.000 1.041 36 E CA 0.946 57.376 56.400 0.049 0.000 0.883 36 E CB 0.382 30.101 29.700 0.032 0.000 1.024 36 E HN 0.631 nan 8.360 nan 0.000 0.470 37 D N -1.560 118.889 120.400 0.083 0.000 2.530 37 D HA 0.072 4.712 4.640 0.000 0.000 0.253 37 D C -0.340 176.062 176.300 0.169 0.000 1.338 37 D CA -0.200 53.862 54.000 0.104 0.000 0.806 37 D CB 0.049 40.888 40.800 0.065 0.000 1.160 37 D HN -0.058 nan 8.370 nan 0.000 0.514 38 T N 0.466 115.128 114.554 0.180 0.000 2.861 38 T HA 0.602 4.952 4.350 0.000 0.000 0.287 38 T C -1.096 173.738 174.700 0.223 0.000 1.003 38 T CA -0.778 61.431 62.100 0.181 0.000 0.977 38 T CB 2.611 71.531 68.868 0.086 0.000 0.996 38 T HN 0.008 nan 8.240 nan 0.000 0.448 39 V N 3.449 123.504 119.914 0.234 0.000 2.769 39 V HA 0.807 4.927 4.120 0.000 0.000 0.312 39 V C -1.239 174.915 176.094 0.100 0.000 1.061 39 V CA -0.548 61.788 62.300 0.059 0.000 0.931 39 V CB 1.921 33.841 31.823 0.161 0.000 1.010 39 V HN 0.716 nan 8.190 nan 0.000 0.433 40 V N 7.390 127.263 119.914 -0.067 0.000 2.409 40 V HA 0.577 4.697 4.120 0.000 0.000 0.291 40 V C -0.605 175.500 176.094 0.018 0.000 1.020 40 V CA -0.518 61.797 62.300 0.024 0.000 0.848 40 V CB 1.471 33.273 31.823 -0.035 0.000 0.990 40 V HN 0.656 nan 8.190 nan 0.000 0.430 41 I N 3.602 124.276 120.570 0.174 0.000 2.466 41 I HA 0.534 4.704 4.170 0.000 0.000 0.289 41 I C 0.734 176.936 176.117 0.142 0.000 1.026 41 I CA -0.630 60.752 61.300 0.137 0.000 1.078 41 I CB 1.295 39.396 38.000 0.168 0.000 1.249 41 I HN 0.871 nan 8.210 nan 0.000 0.429 42 A N 4.665 127.527 122.820 0.071 0.000 2.640 42 A HA -0.216 4.104 4.320 0.000 0.000 0.300 42 A C 1.231 178.837 177.584 0.036 0.000 1.499 42 A CA 1.108 53.177 52.037 0.052 0.000 0.759 42 A CB -1.728 17.310 19.000 0.063 0.000 1.048 42 A HN 1.171 nan 8.150 nan 0.000 0.450 43 S N -2.445 113.267 115.700 0.020 0.000 2.450 43 S HA -0.266 4.204 4.470 0.000 0.000 0.248 43 S C 0.497 175.080 174.600 -0.030 0.000 1.240 43 S CA 2.119 60.316 58.200 -0.005 0.000 1.532 43 S CB -1.016 62.178 63.200 -0.010 0.000 1.941 43 S HN 1.445 nan 8.310 nan 0.000 0.623 44 K N 2.996 123.378 120.400 -0.030 0.000 2.297 44 K HA 0.356 4.676 4.320 0.000 0.000 0.286 44 K C -3.100 173.360 176.600 -0.234 0.000 1.053 44 K CA -1.959 54.230 56.287 -0.163 0.000 0.940 44 K CB 0.743 33.103 32.500 -0.235 0.000 1.019 44 K HN 0.029 nan 8.250 nan 0.000 0.475 45 P HA 0.177 nan 4.420 nan 0.000 0.284 45 P C -1.550 175.512 177.300 -0.397 0.000 1.253 45 P CA -0.263 62.720 63.100 -0.195 0.000 0.800 45 P CB 0.508 32.127 31.700 -0.134 0.000 0.961 46 Y N 0.926 121.188 120.300 -0.063 0.000 2.322 46 Y HA 0.604 5.154 4.550 0.000 0.000 0.324 46 Y C 0.235 175.952 175.900 -0.307 0.000 1.027 46 Y CA -0.945 57.038 58.100 -0.195 0.000 1.179 46 Y CB 1.292 39.741 38.460 -0.019 0.000 1.136 46 Y HN 0.327 nan 8.280 nan 0.000 0.449 47 A N 3.365 125.980 122.820 -0.343 0.000 2.295 47 A HA 0.934 5.254 4.320 0.000 0.000 0.318 47 A C -1.265 175.949 177.584 -0.617 0.000 1.134 47 A CA -0.275 51.603 52.037 -0.264 0.000 0.827 47 A CB 0.645 19.556 19.000 -0.148 0.000 1.136 47 A HN 0.613 nan 8.150 nan 0.000 0.493 48 F N -1.046 118.930 119.950 0.044 0.000 2.754 48 F HA 0.318 4.845 4.527 0.000 0.000 0.320 48 F C 0.528 176.323 175.800 -0.009 0.000 1.156 48 F CA -0.473 57.539 58.000 0.019 0.000 0.950 48 F CB 0.982 39.995 39.000 0.022 0.000 1.388 48 F HN 0.588 nan 8.300 nan 0.000 0.485 49 D N -0.103 120.418 120.400 0.202 0.000 2.218 49 D HA -0.002 4.638 4.640 0.000 0.000 0.204 49 D C 0.221 176.537 176.300 0.026 0.000 0.976 49 D CA 1.595 55.645 54.000 0.085 0.000 0.853 49 D CB 0.286 41.128 40.800 0.070 0.000 0.939 49 D HN 0.250 nan 8.370 nan 0.000 0.481 50 R N -1.260 119.234 120.500 -0.011 0.000 2.728 50 R HA 0.381 4.721 4.340 0.000 0.000 0.259 50 R C -2.319 173.805 176.300 -0.294 0.000 1.057 50 R CA -0.498 55.482 56.100 -0.200 0.000 0.908 50 R CB 1.231 31.289 30.300 -0.404 0.000 1.259 50 R HN -0.200 nan 8.270 nan 0.000 0.472 51 V N 4.178 123.942 119.914 -0.250 0.000 2.443 51 V HA 0.529 4.649 4.120 0.000 0.000 0.293 51 V C -1.046 174.957 176.094 -0.152 0.000 1.021 51 V CA -0.593 61.662 62.300 -0.075 0.000 0.848 51 V CB 1.410 33.407 31.823 0.290 0.000 0.998 51 V HN 0.504 nan 8.190 nan 0.000 0.424 52 F N 3.015 123.063 119.950 0.164 0.000 2.405 52 F HA 0.505 5.032 4.527 0.000 0.000 0.355 52 F C 0.850 176.678 175.800 0.048 0.000 1.121 52 F CA -0.492 57.555 58.000 0.079 0.000 1.112 52 F CB 0.920 39.969 39.000 0.081 0.000 1.126 52 F HN 0.459 nan 8.300 nan 0.000 0.481 53 Q N 1.032 120.844 119.800 0.020 0.000 2.500 53 Q HA 0.135 4.475 4.340 0.000 0.000 0.215 53 Q C 1.241 177.275 176.000 0.057 0.000 1.062 53 Q CA -0.260 55.408 55.803 -0.224 0.000 0.996 53 Q CB 0.683 29.125 28.738 -0.495 0.000 1.239 53 Q HN 0.686 nan 8.270 nan 0.000 0.578 54 S N 0.071 115.833 115.700 0.104 0.000 2.440 54 S HA -0.119 4.351 4.470 0.000 0.000 0.240 54 S C 1.093 175.746 174.600 0.087 0.000 1.014 54 S CA 1.207 59.507 58.200 0.166 0.000 0.980 54 S CB 0.017 63.367 63.200 0.250 0.000 0.775 54 S HN 0.416 nan 8.310 nan 0.000 0.499 55 S N 0.682 116.407 115.700 0.043 0.000 2.593 55 S HA 0.159 4.629 4.470 0.000 0.000 0.236 55 S C 0.346 174.962 174.600 0.026 0.000 0.991 55 S CA -0.277 57.941 58.200 0.029 0.000 0.963 55 S CB 0.445 63.651 63.200 0.010 0.000 0.865 55 S HN 0.397 nan 8.310 nan 0.000 0.488 56 T N 3.748 118.323 114.554 0.035 0.000 2.940 56 T HA 0.168 4.518 4.350 0.000 0.000 0.309 56 T C 0.693 175.379 174.700 -0.024 0.000 1.056 56 T CA 0.013 62.117 62.100 0.007 0.000 1.137 56 T CB 0.620 69.488 68.868 -0.001 0.000 0.976 56 T HN 0.438 nan 8.240 nan 0.000 0.547 57 S N 2.961 118.638 115.700 -0.039 0.000 2.652 57 S HA 0.182 4.652 4.470 0.000 0.000 0.270 57 S C 1.260 175.817 174.600 -0.072 0.000 1.243 57 S CA -0.900 57.281 58.200 -0.031 0.000 0.999 57 S CB 0.994 64.183 63.200 -0.017 0.000 0.973 57 S HN 0.601 nan 8.310 nan 0.000 0.544 58 Q N 0.656 120.425 119.800 -0.052 0.000 2.124 58 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 58 Q C 1.926 177.898 176.000 -0.046 0.000 0.977 58 Q CA 1.956 57.713 55.803 -0.076 0.000 0.850 58 Q CB -0.555 28.120 28.738 -0.104 0.000 0.901 58 Q HN 0.964 nan 8.270 nan 0.000 0.429 59 E N 1.135 121.318 120.200 -0.028 0.000 2.077 59 E HA -0.182 4.168 4.350 0.000 0.000 0.193 59 E C 1.908 178.529 176.600 0.035 0.000 0.989 59 E CA 1.395 57.806 56.400 0.019 0.000 0.800 59 E CB 0.043 29.749 29.700 0.009 0.000 0.746 59 E HN 0.369 nan 8.360 nan 0.000 0.452 60 Q N -0.470 119.312 119.800 -0.030 0.000 2.079 60 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 60 Q C 2.320 178.234 176.000 -0.144 0.000 0.974 60 Q CA 1.618 57.392 55.803 -0.049 0.000 0.840 60 Q CB -0.007 28.692 28.738 -0.065 0.000 0.898 60 Q HN 0.213 nan 8.270 nan 0.000 0.430 61 V N 0.207 119.934 119.914 -0.312 0.000 2.343 61 V HA -0.282 3.838 4.120 0.000 0.000 0.247 61 V C 1.927 177.964 176.094 -0.095 0.000 1.051 61 V CA 1.939 63.992 62.300 -0.411 0.000 1.036 61 V CB -0.639 30.950 31.823 -0.389 0.000 0.654 61 V HN 0.394 nan 8.190 nan 0.000 0.451 62 Y N 1.643 121.877 120.300 -0.110 0.000 2.163 62 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 62 Y C 2.302 178.195 175.900 -0.012 0.000 1.136 62 Y CA 2.192 60.260 58.100 -0.052 0.000 1.147 62 Y CB -0.501 37.925 38.460 -0.057 0.000 0.987 62 Y HN 0.365 nan 8.280 nan 0.000 0.509 63 N N -0.072 118.617 118.700 -0.019 0.000 2.120 63 N HA -0.181 4.559 4.740 0.000 0.000 0.188 63 N C 1.113 176.584 175.510 -0.065 0.000 1.024 63 N CA 1.396 54.412 53.050 -0.057 0.000 0.852 63 N CB -0.094 38.427 38.487 0.056 0.000 1.003 63 N HN 0.372 nan 8.380 nan 0.000 0.424 64 D N -0.252 120.160 120.400 0.020 0.000 2.183 64 D HA 0.036 4.676 4.640 0.000 0.000 0.205 64 D C 1.618 177.966 176.300 0.081 0.000 0.962 64 D CA 0.711 54.776 54.000 0.108 0.000 0.849 64 D CB -0.188 40.798 40.800 0.310 0.000 0.978 64 D HN 0.355 nan 8.370 nan 0.000 0.488 65 C N 0.080 119.406 119.300 0.043 0.000 2.558 65 C HA 0.471 4.931 4.460 0.000 0.000 0.288 65 C C 2.322 177.268 174.990 -0.072 0.000 1.338 65 C CA 0.410 59.448 59.018 0.034 0.000 1.760 65 C CB -0.054 27.744 27.740 0.096 0.000 2.159 65 C HN 0.344 nan 8.230 nan 0.000 0.518 66 A N -0.008 122.657 122.820 -0.258 0.000 2.141 66 A HA 0.173 4.493 4.320 0.000 0.000 0.201 66 A C 1.819 179.128 177.584 -0.458 0.000 1.344 66 A CA 0.568 52.410 52.037 -0.324 0.000 0.971 66 A CB -0.323 18.523 19.000 -0.257 0.000 1.035 66 A HN 0.288 nan 8.150 nan 0.000 0.480 67 K N 1.259 121.213 120.400 -0.742 0.000 2.032 67 K HA -0.214 4.106 4.320 0.000 0.000 0.218 67 K C 1.810 178.303 176.600 -0.179 0.000 1.054 67 K CA 2.437 58.438 56.287 -0.477 0.000 0.941 67 K CB -0.280 32.030 32.500 -0.316 0.000 0.720 67 K HN 0.417 nan 8.250 nan 0.000 0.449 68 K N -0.166 120.159 120.400 -0.124 0.000 2.097 68 K HA -0.101 4.219 4.320 0.000 0.000 0.206 68 K C 2.195 178.774 176.600 -0.036 0.000 1.049 68 K CA 1.683 57.938 56.287 -0.052 0.000 0.933 68 K CB -0.219 32.265 32.500 -0.027 0.000 0.717 68 K HN 0.231 nan 8.250 nan 0.000 0.442 69 I N 0.671 121.212 120.570 -0.048 0.000 2.226 69 I HA -0.268 3.902 4.170 0.000 0.000 0.245 69 I C 2.144 178.249 176.117 -0.020 0.000 1.100 69 I CA 0.990 62.281 61.300 -0.015 0.000 1.374 69 I CB -0.232 37.761 38.000 -0.011 0.000 1.057 69 I HN -0.067 nan 8.210 nan 0.000 0.413 70 V N 0.988 120.874 119.914 -0.046 0.000 2.407 70 V HA -0.290 3.830 4.120 0.000 0.000 0.248 70 V C 2.505 178.542 176.094 -0.096 0.000 1.055 70 V CA 1.873 64.142 62.300 -0.051 0.000 1.049 70 V CB -0.698 31.120 31.823 -0.007 0.000 0.662 70 V HN 0.359 nan 8.190 nan 0.000 0.455 71 K N 0.727 121.080 120.400 -0.077 0.000 2.057 71 K HA -0.173 4.147 4.320 0.000 0.000 0.207 71 K C 1.735 178.302 176.600 -0.055 0.000 1.049 71 K CA 1.715 57.945 56.287 -0.094 0.000 0.931 71 K CB -0.649 31.832 32.500 -0.031 0.000 0.714 71 K HN 0.477 nan 8.250 nan 0.000 0.440 72 D N -0.188 120.225 120.400 0.021 0.000 2.117 72 D HA -0.129 4.511 4.640 0.000 0.000 0.197 72 D C 1.922 178.263 176.300 0.068 0.000 0.987 72 D CA 1.335 55.419 54.000 0.140 0.000 0.829 72 D CB -0.118 40.794 40.800 0.188 0.000 0.961 72 D HN 0.051 nan 8.370 nan 0.000 0.460 73 V N 1.314 121.229 119.914 0.001 0.000 2.343 73 V HA -0.214 3.906 4.120 0.000 0.000 0.247 73 V C 2.615 178.641 176.094 -0.112 0.000 1.051 73 V CA 1.159 63.434 62.300 -0.042 0.000 1.036 73 V CB -0.443 31.348 31.823 -0.053 0.000 0.654 73 V HN 0.180 nan 8.190 nan 0.000 0.451 74 L N -0.403 120.712 121.223 -0.179 0.000 2.291 74 L HA -0.104 4.236 4.340 0.000 0.000 0.214 74 L C 2.365 179.132 176.870 -0.172 0.000 1.120 74 L CA 1.044 55.737 54.840 -0.246 0.000 0.799 74 L CB -0.334 41.353 42.059 -0.619 0.000 0.925 74 L HN 0.318 nan 8.230 nan 0.000 0.446 75 E N 0.074 120.172 120.200 -0.170 0.000 2.481 75 E HA 0.013 4.364 4.350 0.000 0.000 0.195 75 E C 1.357 177.689 176.600 -0.446 0.000 1.047 75 E CA 0.718 56.995 56.400 -0.207 0.000 0.867 75 E CB 0.176 29.819 29.700 -0.094 0.000 0.858 75 E HN 0.347 nan 8.360 nan 0.000 0.513 76 G N -1.087 107.491 108.800 -0.369 0.000 2.163 76 G HA2 -0.244 3.716 3.960 0.000 0.000 0.213 76 G HA3 -0.244 3.716 3.960 0.000 0.000 0.213 76 G C -0.364 174.304 174.900 -0.386 0.000 0.991 76 G CA 0.100 44.971 45.100 -0.381 0.000 0.653 76 G HN 0.149 nan 8.290 nan 0.000 0.518 77 Y N 0.594 120.889 120.300 -0.009 0.000 2.519 77 Y HA 0.702 5.252 4.550 0.000 0.000 0.324 77 Y C 0.719 176.622 175.900 0.005 0.000 1.214 77 Y CA -1.516 56.584 58.100 0.001 0.000 1.260 77 Y CB 0.663 39.125 38.460 0.004 0.000 1.311 77 Y HN 0.046 nan 8.280 nan 0.000 0.505 78 N N -0.397 118.429 118.700 0.211 0.000 2.482 78 N HA 0.709 5.449 4.740 0.000 0.000 0.279 78 N C -0.256 175.332 175.510 0.130 0.000 1.182 78 N CA -0.352 52.781 53.050 0.139 0.000 0.969 78 N CB 1.667 40.236 38.487 0.137 0.000 1.201 78 N HN 0.860 nan 8.380 nan 0.000 0.523 79 G N -1.417 107.457 108.800 0.123 0.000 2.623 79 G HA2 0.619 4.579 3.960 0.000 0.000 0.290 79 G HA3 0.619 4.579 3.960 0.000 0.000 0.290 79 G C -1.670 173.299 174.900 0.115 0.000 1.437 79 G CA -0.634 44.529 45.100 0.105 0.000 0.798 79 G HN 0.568 nan 8.290 nan 0.000 0.488 80 T N -1.505 113.099 114.554 0.084 0.000 2.956 80 T HA 0.732 5.082 4.350 0.000 0.000 0.312 80 T C -0.888 173.791 174.700 -0.035 0.000 1.151 80 T CA -0.565 61.530 62.100 -0.009 0.000 1.024 80 T CB 1.864 70.735 68.868 0.005 0.000 1.140 80 T HN 0.585 nan 8.240 nan 0.000 0.473 81 I N 2.075 122.531 120.570 -0.189 0.000 2.534 81 I HA 0.564 4.734 4.170 0.000 0.000 0.288 81 I C -1.346 174.645 176.117 -0.209 0.000 1.077 81 I CA -0.862 60.404 61.300 -0.056 0.000 1.051 81 I CB 1.754 39.754 38.000 0.001 0.000 1.234 81 I HN 0.567 nan 8.210 nan 0.000 0.425 82 F N 3.775 123.789 119.950 0.107 0.000 2.556 82 F HA 0.798 5.325 4.527 0.000 0.000 0.327 82 F C 0.284 176.150 175.800 0.110 0.000 1.059 82 F CA -0.831 57.239 58.000 0.117 0.000 0.953 82 F CB 1.976 41.065 39.000 0.148 0.000 1.227 82 F HN 0.373 nan 8.300 nan 0.000 0.478 83 A N 2.149 125.146 122.820 0.295 0.000 2.310 83 A HA 0.621 4.941 4.320 0.000 0.000 0.304 83 A C -2.069 175.627 177.584 0.187 0.000 1.231 83 A CA -0.507 51.642 52.037 0.187 0.000 0.799 83 A CB 0.275 19.337 19.000 0.104 0.000 1.162 83 A HN 0.702 nan 8.150 nan 0.000 0.486 84 Y N 1.865 122.173 120.300 0.014 0.000 2.468 84 Y HA 0.706 5.256 4.550 0.000 0.000 0.342 84 Y C 0.333 176.157 175.900 -0.126 0.000 1.021 84 Y CA 0.358 58.400 58.100 -0.097 0.000 1.079 84 Y CB 2.077 40.417 38.460 -0.200 0.000 1.226 84 Y HN 1.384 nan 8.280 nan 0.000 0.460 85 G N 3.874 112.352 108.800 -0.537 0.000 2.350 85 G HA2 0.199 4.159 3.960 0.000 0.000 0.304 85 G HA3 0.199 4.159 3.960 0.000 0.000 0.304 85 G C -1.860 172.837 174.900 -0.339 0.000 1.421 85 G CA -0.759 44.159 45.100 -0.303 0.000 0.934 85 G HN 0.898 nan 8.290 nan 0.000 0.632 86 Q N -0.611 119.060 119.800 -0.214 0.000 2.535 86 Q HA 0.555 4.895 4.340 0.000 0.000 0.228 86 Q C 0.009 175.926 176.000 -0.138 0.000 1.062 86 Q CA 0.078 55.779 55.803 -0.169 0.000 0.967 86 Q CB 0.267 28.941 28.738 -0.106 0.000 1.273 86 Q HN 0.384 nan 8.270 nan 0.000 0.554 87 T N 1.750 116.238 114.554 -0.110 0.000 2.888 87 T HA 0.092 4.442 4.350 0.000 0.000 0.301 87 T C 0.296 174.961 174.700 -0.059 0.000 1.001 87 T CA 0.532 62.581 62.100 -0.086 0.000 1.147 87 T CB 0.265 69.091 68.868 -0.071 0.000 0.931 87 T HN 0.775 nan 8.240 nan 0.000 0.541 88 S N 0.712 116.380 115.700 -0.053 0.000 2.931 88 S HA -0.226 4.244 4.470 0.000 0.000 0.271 88 S C 1.771 176.343 174.600 -0.047 0.000 1.309 88 S CA 0.949 59.126 58.200 -0.039 0.000 1.181 88 S CB -1.890 61.294 63.200 -0.026 0.000 1.435 88 S HN 1.004 nan 8.310 nan 0.000 0.670 89 S N 0.723 116.385 115.700 -0.063 0.000 2.406 89 S HA 0.369 4.839 4.470 0.000 0.000 0.228 89 S C 1.654 176.215 174.600 -0.066 0.000 1.020 89 S CA 1.277 59.431 58.200 -0.076 0.000 0.965 89 S CB 0.012 63.149 63.200 -0.105 0.000 0.798 89 S HN 2.081 nan 8.310 nan 0.000 0.488 90 G N 0.670 109.444 108.800 -0.043 0.000 2.174 90 G HA2 -0.116 3.844 3.960 0.000 0.000 0.140 90 G HA3 -0.116 3.844 3.960 0.000 0.000 0.140 90 G C 0.571 175.496 174.900 0.041 0.000 1.031 90 G CA 0.083 45.178 45.100 -0.008 0.000 0.728 90 G HN 0.401 nan 8.290 nan 0.000 0.496 91 K N -0.043 120.364 120.400 0.011 0.000 2.002 91 K HA -0.058 4.262 4.320 0.000 0.000 0.209 91 K C 2.510 179.131 176.600 0.036 0.000 1.048 91 K CA 1.955 58.254 56.287 0.020 0.000 0.930 91 K CB -0.273 32.219 32.500 -0.014 0.000 0.714 91 K HN 0.278 nan 8.250 nan 0.000 0.438 92 T N -0.030 114.543 114.554 0.032 0.000 2.821 92 T HA -0.163 4.187 4.350 0.000 0.000 0.267 92 T C 1.737 176.459 174.700 0.036 0.000 1.046 92 T CA 1.550 63.665 62.100 0.025 0.000 1.139 92 T CB -0.384 68.495 68.868 0.019 0.000 0.871 92 T HN 0.390 nan 8.240 nan 0.000 0.454 93 H N 1.002 120.057 119.070 -0.025 0.000 2.352 93 H HA -0.085 4.471 4.556 0.000 0.000 0.299 93 H C 2.173 177.482 175.328 -0.032 0.000 1.097 93 H CA 2.020 58.051 56.048 -0.027 0.000 1.311 93 H CB -0.287 29.463 29.762 -0.020 0.000 1.377 93 H HN 0.188 nan 8.280 nan 0.000 0.504 94 T N 0.506 115.111 114.554 0.085 0.000 2.770 94 T HA -0.095 4.255 4.350 0.000 0.000 0.263 94 T C 1.992 176.675 174.700 -0.028 0.000 1.039 94 T CA 1.341 63.456 62.100 0.025 0.000 1.142 94 T CB -0.059 68.849 68.868 0.067 0.000 0.868 94 T HN 0.250 nan 8.240 nan 0.000 0.435 95 M N 1.278 120.868 119.600 -0.016 0.000 2.254 95 M HA 0.019 4.499 4.480 0.000 0.000 0.265 95 M C 2.133 178.378 176.300 -0.092 0.000 1.066 95 M CA 1.433 56.712 55.300 -0.035 0.000 1.123 95 M CB -0.670 31.921 32.600 -0.015 0.000 1.388 95 M HN 0.567 nan 8.290 nan 0.000 0.425 96 E N -1.909 118.224 120.200 -0.111 0.000 2.441 96 E HA 0.330 4.680 4.350 0.000 0.000 0.207 96 E C 1.336 177.826 176.600 -0.184 0.000 0.803 96 E CA 0.562 56.867 56.400 -0.158 0.000 1.240 96 E CB -0.073 29.534 29.700 -0.156 0.000 1.233 96 E HN 0.263 nan 8.360 nan 0.000 0.590 97 G N 2.546 111.230 108.800 -0.192 0.000 2.594 97 G HA2 -0.358 3.602 3.960 0.000 0.000 0.297 97 G HA3 -0.358 3.602 3.960 0.000 0.000 0.297 97 G C -0.363 174.439 174.900 -0.163 0.000 1.273 97 G CA 0.401 45.342 45.100 -0.266 0.000 0.974 97 G HN 0.210 nan 8.290 nan 0.000 0.552 98 K N 1.145 121.452 120.400 -0.154 0.000 2.219 98 K HA 0.409 4.729 4.320 0.000 0.000 0.280 98 K C 1.746 178.264 176.600 -0.136 0.000 1.104 98 K CA -0.403 55.828 56.287 -0.094 0.000 0.925 98 K CB 0.562 33.029 32.500 -0.055 0.000 1.261 98 K HN 0.414 nan 8.250 nan 0.000 0.445 99 L N 1.524 122.640 121.223 -0.178 0.000 2.197 99 L HA -0.259 4.081 4.340 0.000 0.000 0.215 99 L C 1.085 177.644 176.870 -0.518 0.000 1.095 99 L CA 1.663 56.289 54.840 -0.357 0.000 0.764 99 L CB -0.498 41.305 42.059 -0.425 0.000 0.897 99 L HN 0.689 nan 8.230 nan 0.000 0.436 100 H N -3.071 115.956 119.070 -0.071 0.000 2.893 100 H HA 0.154 4.710 4.556 0.000 0.000 0.270 100 H C 0.016 175.309 175.328 -0.058 0.000 1.095 100 H CA -0.437 55.573 56.048 -0.062 0.000 1.186 100 H CB 0.434 30.167 29.762 -0.049 0.000 1.562 100 H HN 0.047 nan 8.280 nan 0.000 0.536 101 D N 2.127 122.531 120.400 0.005 0.000 2.295 101 D HA 0.028 4.668 4.640 0.000 0.000 0.248 101 D C -1.481 174.792 176.300 -0.044 0.000 1.154 101 D CA -2.214 51.779 54.000 -0.011 0.000 0.857 101 D CB 1.834 42.622 40.800 -0.021 0.000 1.117 101 D HN 0.118 nan 8.370 nan 0.000 0.468 102 P HA -0.133 nan 4.420 nan 0.000 0.219 102 P C 0.738 178.003 177.300 -0.058 0.000 1.146 102 P CA 0.998 64.068 63.100 -0.049 0.000 0.808 102 P CB 0.771 32.453 31.700 -0.031 0.000 0.779 103 E N -0.343 119.829 120.200 -0.046 0.000 2.099 103 E HA 0.040 4.390 4.350 0.000 0.000 0.191 103 E C 2.275 178.839 176.600 -0.061 0.000 0.962 103 E CA 1.085 57.459 56.400 -0.044 0.000 0.826 103 E CB -0.827 28.859 29.700 -0.024 0.000 0.788 103 E HN 0.268 nan 8.360 nan 0.000 0.461 104 G N 2.071 110.833 108.800 -0.063 0.000 2.920 104 G HA2 0.009 3.969 3.960 0.000 0.000 0.208 104 G HA3 0.009 3.969 3.960 0.000 0.000 0.208 104 G C 1.060 175.865 174.900 -0.158 0.000 1.159 104 G CA -0.109 44.935 45.100 -0.093 0.000 0.784 104 G HN 0.159 nan 8.290 nan 0.000 0.535 105 M N 0.578 120.089 119.600 -0.148 0.000 2.248 105 M HA 0.553 5.033 4.480 0.000 0.000 0.337 105 M C 0.753 176.930 176.300 -0.206 0.000 1.121 105 M CA -0.041 55.148 55.300 -0.184 0.000 1.155 105 M CB 0.694 33.184 32.600 -0.183 0.000 1.514 105 M HN -0.080 nan 8.290 nan 0.000 0.452 106 G N 1.920 110.591 108.800 -0.214 0.000 2.509 106 G HA2 0.424 4.384 3.960 0.000 0.000 0.269 106 G HA3 0.424 4.384 3.960 0.000 0.000 0.269 106 G C 0.621 175.442 174.900 -0.131 0.000 1.416 106 G CA -0.933 44.057 45.100 -0.183 0.000 1.052 106 G HN 0.899 nan 8.290 nan 0.000 0.542 107 I N -0.174 120.364 120.570 -0.053 0.000 2.163 107 I HA -0.187 3.983 4.170 0.000 0.000 0.243 107 I C 2.677 178.789 176.117 -0.009 0.000 1.085 107 I CA 1.104 62.438 61.300 0.057 0.000 1.347 107 I CB -0.233 37.823 38.000 0.094 0.000 1.044 107 I HN 0.357 nan 8.210 nan 0.000 0.408 108 I N 0.587 121.103 120.570 -0.091 0.000 2.127 108 I HA -0.221 3.949 4.170 0.000 0.000 0.241 108 I C -0.367 175.638 176.117 -0.187 0.000 1.075 108 I CA 1.756 62.964 61.300 -0.152 0.000 1.334 108 I CB -1.833 35.999 38.000 -0.280 0.000 1.040 108 I HN 0.155 nan 8.210 nan 0.000 0.405 109 P HA -0.151 nan 4.420 nan 0.000 0.215 109 P C 1.422 178.588 177.300 -0.224 0.000 1.153 109 P CA 1.584 64.547 63.100 -0.228 0.000 0.853 109 P CB -0.102 31.450 31.700 -0.247 0.000 0.788 110 R N -0.939 119.372 120.500 -0.315 0.000 2.120 110 R HA -0.038 4.302 4.340 0.000 0.000 0.234 110 R C 2.340 178.342 176.300 -0.496 0.000 1.123 110 R CA 1.032 56.800 56.100 -0.553 0.000 0.975 110 R CB -0.829 28.870 30.300 -1.002 0.000 0.866 110 R HN 0.262 nan 8.270 nan 0.000 0.446 111 I N 0.099 120.552 120.570 -0.195 0.000 2.202 111 I HA -0.238 3.932 4.170 0.000 0.000 0.242 111 I C 2.203 178.311 176.117 -0.014 0.000 1.091 111 I CA 1.086 62.412 61.300 0.043 0.000 1.368 111 I CB -0.222 37.840 38.000 0.105 0.000 1.058 111 I HN -0.030 nan 8.210 nan 0.000 0.410 112 V N 0.630 120.530 119.914 -0.024 0.000 2.287 112 V HA -0.365 3.755 4.120 0.000 0.000 0.248 112 V C 2.490 178.650 176.094 0.109 0.000 1.053 112 V CA 2.186 64.522 62.300 0.060 0.000 1.027 112 V CB -0.795 31.069 31.823 0.068 0.000 0.646 112 V HN 0.517 nan 8.190 nan 0.000 0.447 113 Q N -0.336 119.474 119.800 0.016 0.000 2.045 113 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 113 Q C 1.996 178.003 176.000 0.012 0.000 0.991 113 Q CA 2.342 58.153 55.803 0.014 0.000 0.851 113 Q CB -0.190 28.500 28.738 -0.079 0.000 0.911 113 Q HN 0.615 nan 8.270 nan 0.000 0.418 114 D N -0.037 120.346 120.400 -0.028 0.000 2.219 114 D HA -0.088 4.553 4.640 0.000 0.000 0.205 114 D C 1.849 178.126 176.300 -0.038 0.000 0.970 114 D CA 0.763 54.765 54.000 0.004 0.000 0.851 114 D CB -0.042 40.804 40.800 0.077 0.000 0.943 114 D HN 0.367 nan 8.370 nan 0.000 0.488 115 I N -0.118 120.386 120.570 -0.111 0.000 2.163 115 I HA -0.254 3.916 4.170 0.000 0.000 0.240 115 I C 2.042 177.913 176.117 -0.409 0.000 1.081 115 I CA 0.802 61.936 61.300 -0.277 0.000 1.353 115 I CB -0.217 37.558 38.000 -0.374 0.000 1.054 115 I HN -0.103 nan 8.210 nan 0.000 0.407 116 F N 1.392 121.157 119.950 -0.308 0.000 2.134 116 F HA -0.224 4.303 4.527 0.000 0.000 0.299 116 F C 2.406 177.642 175.800 -0.940 0.000 1.097 116 F CA 1.412 59.024 58.000 -0.646 0.000 1.264 116 F CB -0.874 37.810 39.000 -0.528 0.000 1.001 116 F HN 0.124 nan 8.300 nan 0.000 0.479 117 N N -0.695 117.841 118.700 -0.274 0.000 2.149 117 N HA -0.258 4.482 4.740 0.000 0.000 0.188 117 N C 1.780 177.248 175.510 -0.071 0.000 1.019 117 N CA 1.391 54.395 53.050 -0.077 0.000 0.857 117 N CB -0.928 37.595 38.487 0.060 0.000 0.997 117 N HN 0.393 nan 8.380 nan 0.000 0.426 118 Y N 1.441 121.608 120.300 -0.221 0.000 2.163 118 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 118 Y C 2.182 177.911 175.900 -0.284 0.000 1.136 118 Y CA 1.293 59.279 58.100 -0.189 0.000 1.147 118 Y CB -0.375 37.974 38.460 -0.186 0.000 0.987 118 Y HN -0.040 nan 8.280 nan 0.000 0.509 119 I N -0.640 119.712 120.570 -0.364 0.000 2.151 119 I HA -0.389 3.781 4.170 0.000 0.000 0.243 119 I C 1.920 177.864 176.117 -0.287 0.000 1.080 119 I CA 1.517 62.416 61.300 -0.669 0.000 1.339 119 I CB -0.676 36.818 38.000 -0.844 0.000 1.039 119 I HN 0.239 nan 8.210 nan 0.000 0.409 120 Y N 0.686 120.909 120.300 -0.128 0.000 2.256 120 Y HA -0.173 4.378 4.550 0.000 0.000 0.288 120 Y C 2.819 178.666 175.900 -0.088 0.000 1.155 120 Y CA 0.788 58.850 58.100 -0.064 0.000 1.203 120 Y CB -1.198 37.252 38.460 -0.016 0.000 0.980 120 Y HN 0.123 nan 8.280 nan 0.000 0.530 121 S N -0.899 114.799 115.700 -0.004 0.000 2.562 121 S HA -0.018 4.452 4.470 0.000 0.000 0.221 121 S C 1.689 176.209 174.600 -0.134 0.000 0.975 121 S CA 0.472 58.629 58.200 -0.072 0.000 0.918 121 S CB -0.000 63.133 63.200 -0.112 0.000 0.772 121 S HN 0.228 nan 8.310 nan 0.000 0.531 122 M N 1.118 120.619 119.600 -0.164 0.000 2.299 122 M HA 0.188 4.668 4.480 0.000 0.000 0.238 122 M C 0.717 177.038 176.300 0.035 0.000 1.174 122 M CA 0.819 56.069 55.300 -0.083 0.000 1.191 122 M CB -1.632 30.977 32.600 0.014 0.000 1.207 122 M HN -0.034 nan 8.290 nan 0.000 0.462 123 D N 1.303 121.769 120.400 0.109 0.000 2.994 123 D HA -0.224 4.416 4.640 0.000 0.000 0.220 123 D C 1.116 177.466 176.300 0.082 0.000 1.189 123 D CA 1.449 55.522 54.000 0.122 0.000 0.810 123 D CB -0.558 40.301 40.800 0.099 0.000 1.067 123 D HN 0.746 nan 8.370 nan 0.000 0.399 124 E N -0.153 120.086 120.200 0.066 0.000 2.046 124 E HA 0.037 4.387 4.350 0.000 0.000 0.199 124 E C 1.161 177.779 176.600 0.029 0.000 0.948 124 E CA -0.114 56.307 56.400 0.036 0.000 0.876 124 E CB -0.164 29.548 29.700 0.020 0.000 0.901 124 E HN 0.105 nan 8.360 nan 0.000 0.479 125 N N 0.370 119.080 118.700 0.017 0.000 2.254 125 N HA 0.195 4.935 4.740 0.000 0.000 0.190 125 N C 0.047 175.535 175.510 -0.036 0.000 1.107 125 N CA 0.064 53.111 53.050 -0.006 0.000 0.869 125 N CB 1.014 39.495 38.487 -0.011 0.000 0.983 125 N HN 0.134 nan 8.380 nan 0.000 0.487 126 L N 1.604 122.808 121.223 -0.032 0.000 2.292 126 L HA 0.240 4.580 4.340 0.000 0.000 0.284 126 L C 0.179 176.931 176.870 -0.198 0.000 1.065 126 L CA -0.448 54.283 54.840 -0.182 0.000 0.806 126 L CB 1.206 43.124 42.059 -0.235 0.000 1.175 126 L HN -0.099 nan 8.230 nan 0.000 0.431 127 E N 3.418 123.422 120.200 -0.327 0.000 2.114 127 E HA 0.403 4.753 4.350 0.000 0.000 0.266 127 E C -1.355 174.983 176.600 -0.435 0.000 0.896 127 E CA -0.314 55.942 56.400 -0.241 0.000 0.750 127 E CB 0.625 30.237 29.700 -0.148 0.000 1.121 127 E HN 0.154 nan 8.360 nan 0.000 0.413 128 F N 2.740 122.558 119.950 -0.220 0.000 2.403 128 F HA 0.485 5.012 4.527 0.000 0.000 0.326 128 F C 0.364 175.912 175.800 -0.419 0.000 1.081 128 F CA -0.421 57.455 58.000 -0.207 0.000 1.041 128 F CB 1.253 40.189 39.000 -0.107 0.000 1.234 128 F HN 0.410 nan 8.300 nan 0.000 0.503 129 H N 3.024 122.241 119.070 0.245 0.000 3.224 129 H HA 0.338 4.894 4.556 0.000 0.000 0.331 129 H C -1.219 174.220 175.328 0.185 0.000 1.002 129 H CA -0.574 55.615 56.048 0.235 0.000 1.473 129 H CB 1.359 31.257 29.762 0.227 0.000 1.830 129 H HN 0.255 nan 8.280 nan 0.000 0.485 130 I N 3.068 123.813 120.570 0.293 0.000 2.354 130 I HA 0.358 4.528 4.170 0.000 0.000 0.292 130 I C 0.176 176.341 176.117 0.080 0.000 0.989 130 I CA -0.708 60.664 61.300 0.120 0.000 1.188 130 I CB 1.459 39.478 38.000 0.031 0.000 1.342 130 I HN 0.311 nan 8.210 nan 0.000 0.457 131 K N 5.243 125.581 120.400 -0.102 0.000 2.371 131 K HA 0.778 5.098 4.320 0.000 0.000 0.251 131 K C -0.726 175.736 176.600 -0.230 0.000 0.934 131 K CA -0.780 55.338 56.287 -0.281 0.000 0.798 131 K CB 3.160 35.338 32.500 -0.537 0.000 1.204 131 K HN 0.480 nan 8.250 nan 0.000 0.427 132 V N -1.825 117.956 119.914 -0.222 0.000 2.960 132 V HA 0.792 4.912 4.120 0.000 0.000 0.315 132 V C -0.655 175.257 176.094 -0.304 0.000 1.087 132 V CA -0.549 61.549 62.300 -0.336 0.000 0.982 132 V CB 2.027 33.664 31.823 -0.310 0.000 1.039 132 V HN 0.691 nan 8.190 nan 0.000 0.437 133 S N 1.546 116.996 115.700 -0.417 0.000 2.546 133 S HA 0.756 5.226 4.470 0.000 0.000 0.274 133 S C -1.865 172.664 174.600 -0.119 0.000 1.121 133 S CA -0.378 57.750 58.200 -0.121 0.000 0.887 133 S CB 1.718 64.948 63.200 0.049 0.000 1.094 133 S HN 0.975 nan 8.310 nan 0.000 0.474 134 Y N 3.627 123.938 120.300 0.019 0.000 2.315 134 Y HA 0.624 5.174 4.550 0.000 0.000 0.324 134 Y C -1.684 174.351 175.900 0.226 0.000 1.062 134 Y CA -2.092 56.053 58.100 0.075 0.000 1.159 134 Y CB 0.550 39.143 38.460 0.221 0.000 1.145 134 Y HN 0.714 nan 8.280 nan 0.000 0.442 135 F N 2.362 122.423 119.950 0.185 0.000 2.643 135 F HA 0.851 5.379 4.527 0.000 0.000 0.314 135 F C -1.240 174.589 175.800 0.047 0.000 1.096 135 F CA -1.289 56.742 58.000 0.051 0.000 0.953 135 F CB 1.694 40.746 39.000 0.087 0.000 1.345 135 F HN 0.364 nan 8.300 nan 0.000 0.468 136 E N 1.113 121.458 120.200 0.242 0.000 2.312 136 E HA 0.733 5.083 4.350 0.000 0.000 0.267 136 E C -1.724 175.048 176.600 0.287 0.000 0.894 136 E CA -0.996 55.505 56.400 0.169 0.000 0.773 136 E CB 3.035 32.782 29.700 0.078 0.000 1.241 136 E HN 0.717 nan 8.360 nan 0.000 0.432 137 I N 2.434 123.177 120.570 0.288 0.000 2.382 137 I HA 0.318 4.488 4.170 0.000 0.000 0.286 137 I C -1.536 174.801 176.117 0.366 0.000 1.002 137 I CA -1.052 60.439 61.300 0.320 0.000 1.135 137 I CB 1.181 39.354 38.000 0.288 0.000 1.288 137 I HN 0.552 nan 8.210 nan 0.000 0.448 138 Y N 7.017 127.393 120.300 0.128 0.000 2.373 138 Y HA 0.473 5.023 4.550 0.000 0.000 0.336 138 Y C 0.286 176.231 175.900 0.075 0.000 0.979 138 Y CA -1.345 56.790 58.100 0.059 0.000 1.080 138 Y CB 1.212 39.704 38.460 0.055 0.000 1.190 138 Y HN 0.489 nan 8.280 nan 0.000 0.446 139 L N 5.798 126.835 121.223 -0.309 0.000 3.717 139 L HA -0.330 4.010 4.340 0.000 0.000 0.414 139 L C 0.208 177.031 176.870 -0.078 0.000 1.228 139 L CA 1.186 55.861 54.840 -0.275 0.000 0.918 139 L CB -1.347 40.459 42.059 -0.422 0.000 1.865 139 L HN 0.884 nan 8.230 nan 0.000 0.922 140 D N -0.717 119.689 120.400 0.010 0.000 2.911 140 D HA -0.177 4.463 4.640 0.000 0.000 0.227 140 D C 0.151 176.475 176.300 0.040 0.000 1.164 140 D CA 1.677 55.697 54.000 0.033 0.000 0.782 140 D CB -0.049 40.756 40.800 0.008 0.000 1.094 140 D HN 0.450 nan 8.370 nan 0.000 0.425 141 K N -0.093 120.348 120.400 0.068 0.000 2.324 141 K HA 0.642 4.962 4.320 0.000 0.000 0.253 141 K C -0.244 176.435 176.600 0.131 0.000 0.932 141 K CA -0.568 55.766 56.287 0.080 0.000 0.799 141 K CB 1.423 33.968 32.500 0.074 0.000 1.154 141 K HN 0.117 nan 8.250 nan 0.000 0.425 142 I N 2.529 123.163 120.570 0.106 0.000 2.331 142 I HA 0.421 4.591 4.170 0.000 0.000 0.292 142 I C 0.048 176.235 176.117 0.117 0.000 0.998 142 I CA -0.677 60.702 61.300 0.132 0.000 1.267 142 I CB 1.390 39.415 38.000 0.042 0.000 1.386 142 I HN 0.323 nan 8.210 nan 0.000 0.476 143 R N 4.403 125.002 120.500 0.164 0.000 2.599 143 R HA 0.271 4.611 4.340 0.000 0.000 0.295 143 R C -1.027 175.360 176.300 0.144 0.000 0.963 143 R CA -0.727 55.448 56.100 0.126 0.000 0.883 143 R CB 1.523 31.893 30.300 0.118 0.000 1.171 143 R HN 0.518 nan 8.270 nan 0.000 0.450 144 D N 4.450 124.912 120.400 0.102 0.000 2.343 144 D HA 0.049 4.689 4.640 0.000 0.000 0.255 144 D C 0.933 177.282 176.300 0.081 0.000 1.187 144 D CA 0.032 54.102 54.000 0.116 0.000 0.875 144 D CB 1.101 41.947 40.800 0.076 0.000 1.136 144 D HN 0.583 nan 8.370 nan 0.000 0.469 145 L N 3.510 124.771 121.223 0.063 0.000 2.492 145 L HA -0.059 4.281 4.340 0.000 0.000 0.223 145 L C 1.522 178.421 176.870 0.047 0.000 1.132 145 L CA 0.079 54.898 54.840 -0.035 0.000 0.850 145 L CB 0.087 41.955 42.059 -0.318 0.000 0.966 145 L HN 0.374 nan 8.230 nan 0.000 0.454 146 L N -1.045 120.241 121.223 0.105 0.000 2.585 146 L HA 0.192 4.532 4.340 0.000 0.000 0.226 146 L C 0.065 176.985 176.870 0.082 0.000 1.113 146 L CA 0.878 55.789 54.840 0.118 0.000 0.876 146 L CB -0.097 42.047 42.059 0.143 0.000 1.072 146 L HN 0.049 nan 8.230 nan 0.000 0.468 147 D N -1.207 119.233 120.400 0.066 0.000 2.354 147 D HA 0.081 4.721 4.640 0.000 0.000 0.230 147 D C 0.877 177.203 176.300 0.042 0.000 1.361 147 D CA -0.014 54.017 54.000 0.050 0.000 0.992 147 D CB 1.216 42.043 40.800 0.046 0.000 1.409 147 D HN -0.125 nan 8.370 nan 0.000 0.573 148 V N 2.030 121.965 119.914 0.035 0.000 3.383 148 V HA -0.050 4.070 4.120 0.000 0.000 0.272 148 V C 1.620 177.730 176.094 0.027 0.000 1.181 148 V CA 1.849 64.165 62.300 0.027 0.000 1.171 148 V CB -0.811 31.023 31.823 0.018 0.000 0.800 148 V HN 0.468 nan 8.190 nan 0.000 0.515 149 S N -0.552 115.164 115.700 0.027 0.000 2.446 149 S HA 0.086 4.556 4.470 0.000 0.000 0.225 149 S C 1.108 175.724 174.600 0.026 0.000 1.016 149 S CA 0.007 58.222 58.200 0.024 0.000 0.943 149 S CB -0.376 62.837 63.200 0.022 0.000 0.786 149 S HN 0.543 nan 8.310 nan 0.000 0.508 150 K N 4.255 124.673 120.400 0.029 0.000 2.111 150 K HA 0.206 4.526 4.320 0.000 0.000 0.249 150 K C 0.028 176.650 176.600 0.036 0.000 1.157 150 K CA 0.146 56.450 56.287 0.028 0.000 1.048 150 K CB -0.445 32.071 32.500 0.027 0.000 1.498 150 K HN 0.642 nan 8.250 nan 0.000 0.344 151 T N -1.510 113.066 114.554 0.037 0.000 2.925 151 T HA 0.228 4.578 4.350 0.000 0.000 0.285 151 T C 0.427 175.154 174.700 0.045 0.000 1.021 151 T CA -0.908 61.221 62.100 0.048 0.000 1.042 151 T CB 1.212 70.109 68.868 0.048 0.000 1.037 151 T HN 0.436 nan 8.240 nan 0.000 0.481 152 N N 0.532 119.266 118.700 0.056 0.000 2.705 152 N HA -0.145 4.595 4.740 0.000 0.000 0.255 152 N C -0.509 175.021 175.510 0.034 0.000 1.008 152 N CA 0.259 53.337 53.050 0.047 0.000 0.742 152 N CB -1.646 36.866 38.487 0.041 0.000 0.906 152 N HN 0.728 nan 8.380 nan 0.000 0.541 153 L N -0.219 121.019 121.223 0.025 0.000 2.472 153 L HA 0.306 4.646 4.340 0.000 0.000 0.260 153 L C 1.093 177.971 176.870 0.014 0.000 1.209 153 L CA -0.201 54.646 54.840 0.011 0.000 0.817 153 L CB 0.768 42.810 42.059 -0.028 0.000 1.106 153 L HN 0.443 nan 8.230 nan 0.000 0.479 154 S N -0.258 115.472 115.700 0.051 0.000 2.536 154 S HA 0.665 5.135 4.470 0.000 0.000 0.298 154 S C -0.642 174.001 174.600 0.071 0.000 1.083 154 S CA -0.946 57.287 58.200 0.055 0.000 0.995 154 S CB 1.859 65.133 63.200 0.123 0.000 1.058 154 S HN 0.225 nan 8.310 nan 0.000 0.488 155 V N 2.900 122.758 119.914 -0.093 0.000 2.546 155 V HA 0.469 4.589 4.120 0.000 0.000 0.284 155 V C -0.490 175.378 176.094 -0.376 0.000 1.050 155 V CA -0.159 62.039 62.300 -0.169 0.000 0.981 155 V CB 0.234 31.957 31.823 -0.168 0.000 0.990 155 V HN 0.960 nan 8.190 nan 0.000 0.474 156 H N 1.533 120.246 119.070 -0.594 0.000 2.928 156 H HA 0.685 5.241 4.556 0.000 0.000 0.371 156 H C -0.976 173.927 175.328 -0.708 0.000 1.186 156 H CA -0.804 54.851 56.048 -0.655 0.000 1.134 156 H CB 1.600 30.896 29.762 -0.776 0.000 1.824 156 H HN 0.589 nan 8.280 nan 0.000 0.554 157 E N 1.179 121.255 120.200 -0.207 0.000 2.183 157 E HA 0.223 4.573 4.350 0.000 0.000 0.271 157 E C -0.525 176.170 176.600 0.159 0.000 0.919 157 E CA -0.866 55.510 56.400 -0.041 0.000 0.781 157 E CB 1.070 30.750 29.700 -0.032 0.000 1.140 157 E HN 0.588 nan 8.360 nan 0.000 0.402 158 D N 1.543 122.114 120.400 0.286 0.000 2.440 158 D HA 0.021 4.661 4.640 0.000 0.000 0.269 158 D C 0.987 177.364 176.300 0.130 0.000 1.249 158 D CA -0.467 53.698 54.000 0.276 0.000 1.055 158 D CB 0.570 41.497 40.800 0.211 0.000 1.104 158 D HN 0.389 nan 8.370 nan 0.000 0.561 159 K N -0.464 119.989 120.400 0.088 0.000 2.127 159 K HA -0.205 4.115 4.320 0.000 0.000 0.208 159 K C 0.658 177.285 176.600 0.044 0.000 1.047 159 K CA 1.582 57.901 56.287 0.053 0.000 0.927 159 K CB -0.300 32.219 32.500 0.033 0.000 0.716 159 K HN 0.568 nan 8.250 nan 0.000 0.450 160 N N 0.089 118.816 118.700 0.045 0.000 2.546 160 N HA 0.022 4.762 4.740 0.000 0.000 0.286 160 N C -0.024 175.507 175.510 0.036 0.000 1.259 160 N CA 0.134 53.205 53.050 0.035 0.000 0.939 160 N CB 0.740 39.244 38.487 0.028 0.000 1.243 160 N HN 0.286 nan 8.380 nan 0.000 0.511 161 R N -1.049 119.475 120.500 0.039 0.000 4.070 161 R HA -0.209 4.131 4.340 0.000 0.000 0.439 161 R C -0.900 175.415 176.300 0.025 0.000 0.831 161 R CA 1.260 57.374 56.100 0.023 0.000 1.684 161 R CB -1.733 28.570 30.300 0.004 0.000 2.331 161 R HN 0.150 nan 8.270 nan 0.000 0.477 162 V N 3.683 123.627 119.914 0.051 0.000 2.509 162 V HA 0.073 4.193 4.120 0.000 0.000 0.297 162 V C -1.456 174.704 176.094 0.111 0.000 1.014 162 V CA -0.136 62.204 62.300 0.067 0.000 1.127 162 V CB 0.547 32.419 31.823 0.083 0.000 0.925 162 V HN 0.262 nan 8.190 nan 0.000 0.480 163 P HA 0.374 nan 4.420 nan 0.000 0.274 163 P C -1.316 176.068 177.300 0.139 0.000 1.246 163 P CA -0.052 63.051 63.100 0.005 0.000 0.795 163 P CB 0.945 32.605 31.700 -0.067 0.000 1.006 164 Y N -2.895 117.422 120.300 0.028 0.000 2.662 164 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 164 Y C -1.680 174.215 175.900 -0.008 0.000 1.185 164 Y CA -1.458 56.652 58.100 0.017 0.000 1.074 164 Y CB 0.165 38.628 38.460 0.005 0.000 1.330 164 Y HN 0.026 nan 8.280 nan 0.000 0.458 165 V N 3.198 123.173 119.914 0.103 0.000 2.353 165 V HA 0.244 4.364 4.120 0.000 0.000 0.264 165 V C 0.179 176.350 176.094 0.128 0.000 1.049 165 V CA -0.660 61.612 62.300 -0.047 0.000 0.896 165 V CB 0.491 32.104 31.823 -0.350 0.000 1.025 165 V HN 0.671 nan 8.190 nan 0.000 0.475 166 K N 4.459 124.943 120.400 0.140 0.000 2.437 166 K HA 0.253 4.573 4.320 0.000 0.000 0.277 166 K C 1.173 177.794 176.600 0.034 0.000 1.073 166 K CA 1.319 57.681 56.287 0.124 0.000 1.105 166 K CB -0.439 31.975 32.500 -0.144 0.000 0.881 166 K HN 1.069 nan 8.250 nan 0.000 0.475 167 G N 2.911 111.723 108.800 0.021 0.000 2.148 167 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 167 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 167 G C 0.285 175.178 174.900 -0.011 0.000 0.981 167 G CA 0.051 45.146 45.100 -0.008 0.000 0.670 167 G HN 0.762 nan 8.290 nan 0.000 0.528 168 C N 2.134 121.422 119.300 -0.019 0.000 2.514 168 C HA 0.626 5.086 4.460 0.000 0.000 0.392 168 C C 1.474 176.459 174.990 -0.009 0.000 1.294 168 C CA 0.397 59.397 59.018 -0.030 0.000 1.957 168 C CB -0.647 27.029 27.740 -0.105 0.000 2.541 168 C HN 0.568 nan 8.230 nan 0.000 0.569 169 T N 5.897 120.462 114.554 0.018 0.000 2.905 169 T HA 0.076 4.426 4.350 0.000 0.000 0.299 169 T C -0.222 174.475 174.700 -0.005 0.000 1.024 169 T CA 0.711 62.823 62.100 0.019 0.000 1.151 169 T CB 0.046 68.944 68.868 0.050 0.000 0.987 169 T HN 0.745 nan 8.240 nan 0.000 0.535 170 E N 2.285 122.457 120.200 -0.048 0.000 2.220 170 E HA 0.328 4.678 4.350 0.000 0.000 0.256 170 E C -0.320 176.191 176.600 -0.149 0.000 0.881 170 E CA -0.593 55.727 56.400 -0.133 0.000 0.766 170 E CB 1.966 31.549 29.700 -0.196 0.000 1.187 170 E HN 0.356 nan 8.360 nan 0.000 0.419 171 R N 3.351 123.774 120.500 -0.128 0.000 2.387 171 R HA 0.323 4.663 4.340 0.000 0.000 0.314 171 R C -1.011 175.257 176.300 -0.053 0.000 0.958 171 R CA -0.634 55.447 56.100 -0.032 0.000 0.846 171 R CB 0.723 31.055 30.300 0.053 0.000 1.147 171 R HN 0.348 nan 8.270 nan 0.000 0.447 172 F N 4.801 124.783 119.950 0.053 0.000 2.471 172 F HA 0.116 4.643 4.527 0.000 0.000 0.365 172 F C 0.608 176.475 175.800 0.112 0.000 1.095 172 F CA -0.165 57.883 58.000 0.080 0.000 1.174 172 F CB 0.963 40.010 39.000 0.078 0.000 1.105 172 F HN 0.163 nan 8.300 nan 0.000 0.535 173 V N 0.558 120.657 119.914 0.308 0.000 2.732 173 V HA 0.460 4.580 4.120 0.000 0.000 0.310 173 V C -0.278 176.037 176.094 0.368 0.000 1.053 173 V CA -0.872 61.602 62.300 0.289 0.000 0.957 173 V CB 1.437 33.427 31.823 0.279 0.000 1.018 173 V HN 0.914 nan 8.190 nan 0.000 0.452 174 C N 1.889 121.349 119.300 0.267 0.000 3.642 174 C HA 0.635 5.095 4.460 0.000 0.000 0.305 174 C C 0.825 175.785 174.990 -0.050 0.000 1.492 174 C CA 0.468 59.645 59.018 0.266 0.000 1.809 174 C CB -1.302 26.544 27.740 0.176 0.000 2.639 174 C HN 1.172 nan 8.230 nan 0.000 0.672 175 S N -1.163 114.256 115.700 -0.469 0.000 2.567 175 S HA 0.418 4.888 4.470 0.000 0.000 0.270 175 S C -2.919 171.130 174.600 -0.917 0.000 1.152 175 S CA -0.618 56.970 58.200 -1.020 0.000 0.835 175 S CB 1.327 64.305 63.200 -0.371 0.000 1.115 175 S HN -0.217 nan 8.310 nan 0.000 0.459 176 P HA -0.084 nan 4.420 nan 0.000 0.216 176 P C 0.662 177.885 177.300 -0.127 0.000 1.153 176 P CA 1.459 64.393 63.100 -0.278 0.000 0.858 176 P CB -0.071 31.541 31.700 -0.145 0.000 0.789 177 D N -0.576 119.754 120.400 -0.117 0.000 2.149 177 D HA -0.165 4.475 4.640 0.000 0.000 0.198 177 D C 1.864 178.162 176.300 -0.004 0.000 0.990 177 D CA 1.090 55.075 54.000 -0.025 0.000 0.839 177 D CB -0.503 40.279 40.800 -0.031 0.000 0.948 177 D HN 0.345 nan 8.370 nan 0.000 0.460 178 E N 0.108 120.289 120.200 -0.032 0.000 2.077 178 E HA -0.104 4.246 4.350 0.000 0.000 0.193 178 E C 2.272 178.914 176.600 0.070 0.000 0.989 178 E CA 0.553 56.969 56.400 0.027 0.000 0.800 178 E CB 0.190 29.913 29.700 0.039 0.000 0.746 178 E HN 0.099 nan 8.360 nan 0.000 0.452 179 V N 1.204 121.162 119.914 0.072 0.000 2.358 179 V HA -0.263 3.857 4.120 0.000 0.000 0.246 179 V C 2.282 178.389 176.094 0.022 0.000 1.047 179 V CA 1.318 63.687 62.300 0.116 0.000 1.035 179 V CB -0.337 31.583 31.823 0.162 0.000 0.658 179 V HN 0.327 nan 8.190 nan 0.000 0.452 180 M N -0.238 119.351 119.600 -0.018 0.000 2.213 180 M HA -0.128 4.352 4.480 0.000 0.000 0.263 180 M C 1.915 178.238 176.300 0.037 0.000 1.062 180 M CA 1.442 56.708 55.300 -0.056 0.000 1.105 180 M CB -1.336 31.238 32.600 -0.044 0.000 1.385 180 M HN 0.354 nan 8.290 nan 0.000 0.417 181 D N 0.029 120.476 120.400 0.078 0.000 2.117 181 D HA -0.094 4.546 4.640 0.000 0.000 0.197 181 D C 1.957 178.317 176.300 0.101 0.000 0.987 181 D CA 1.466 55.519 54.000 0.088 0.000 0.829 181 D CB -0.306 40.537 40.800 0.072 0.000 0.961 181 D HN 0.300 nan 8.370 nan 0.000 0.460 182 T N 1.248 115.871 114.554 0.114 0.000 2.708 182 T HA -0.076 4.274 4.350 0.000 0.000 0.266 182 T C 2.224 177.047 174.700 0.204 0.000 1.037 182 T CA 0.590 62.796 62.100 0.176 0.000 1.146 182 T CB -0.192 68.811 68.868 0.226 0.000 0.865 182 T HN 0.162 nan 8.240 nan 0.000 0.435 183 I N 1.310 121.912 120.570 0.054 0.000 2.226 183 I HA -0.181 3.990 4.170 0.000 0.000 0.245 183 I C 2.317 178.522 176.117 0.146 0.000 1.100 183 I CA 1.248 62.517 61.300 -0.052 0.000 1.374 183 I CB -0.427 37.346 38.000 -0.379 0.000 1.057 183 I HN 0.196 nan 8.210 nan 0.000 0.413 184 D N 0.492 120.952 120.400 0.100 0.000 2.144 184 D HA -0.217 4.423 4.640 0.000 0.000 0.199 184 D C 2.010 178.397 176.300 0.145 0.000 0.984 184 D CA 1.176 55.248 54.000 0.120 0.000 0.834 184 D CB -0.140 40.727 40.800 0.110 0.000 0.955 184 D HN 0.461 nan 8.370 nan 0.000 0.465 185 E N 0.573 120.866 120.200 0.156 0.000 2.047 185 E HA -0.119 4.231 4.350 0.000 0.000 0.191 185 E C 2.168 178.871 176.600 0.170 0.000 0.987 185 E CA 1.117 57.605 56.400 0.146 0.000 0.799 185 E CB -0.190 29.594 29.700 0.139 0.000 0.752 185 E HN 0.198 nan 8.360 nan 0.000 0.449 186 G N 1.280 110.242 108.800 0.270 0.000 2.440 186 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 186 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 186 G C 1.546 176.492 174.900 0.076 0.000 1.154 186 G CA 1.072 46.289 45.100 0.196 0.000 0.767 186 G HN 0.223 nan 8.290 nan 0.000 0.552 187 K N 0.834 121.349 120.400 0.191 0.000 2.147 187 K HA -0.067 4.253 4.320 0.000 0.000 0.205 187 K C 2.955 179.656 176.600 0.170 0.000 1.049 187 K CA 1.486 57.853 56.287 0.134 0.000 0.936 187 K CB -0.055 32.542 32.500 0.162 0.000 0.722 187 K HN 0.484 nan 8.250 nan 0.000 0.446 188 S N 0.732 116.540 115.700 0.179 0.000 2.377 188 S HA -0.072 4.398 4.470 0.000 0.000 0.223 188 S C 1.658 176.381 174.600 0.205 0.000 1.030 188 S CA 0.935 59.262 58.200 0.213 0.000 0.970 188 S CB -0.461 62.799 63.200 0.099 0.000 0.830 188 S HN 0.297 nan 8.310 nan 0.000 0.473 189 N N 1.443 120.209 118.700 0.109 0.000 2.205 189 N HA -0.041 4.699 4.740 0.000 0.000 0.186 189 N C 1.966 177.489 175.510 0.020 0.000 1.015 189 N CA 0.741 53.827 53.050 0.061 0.000 0.862 189 N CB -0.191 38.321 38.487 0.042 0.000 0.986 189 N HN 0.373 nan 8.380 nan 0.000 0.429 190 R N 0.385 120.870 120.500 -0.024 0.000 2.159 190 R HA -0.141 4.199 4.340 0.000 0.000 0.237 190 R C 1.077 177.237 176.300 -0.234 0.000 1.131 190 R CA 1.352 57.365 56.100 -0.145 0.000 0.982 190 R CB -0.063 30.119 30.300 -0.197 0.000 0.868 190 R HN 0.461 nan 8.270 nan 0.000 0.453 191 H N -1.365 117.647 119.070 -0.096 0.000 2.547 191 H HA 0.062 4.618 4.556 0.000 0.000 0.272 191 H C 0.158 175.417 175.328 -0.116 0.000 0.989 191 H CA 0.212 56.194 56.048 -0.109 0.000 1.214 191 H CB 0.271 29.996 29.762 -0.062 0.000 1.389 191 H HN -0.102 nan 8.280 nan 0.000 0.577 192 V N 1.153 121.072 119.914 0.008 0.000 2.493 192 V HA 0.119 4.239 4.120 0.000 0.000 0.292 192 V C 1.063 177.117 176.094 -0.066 0.000 1.016 192 V CA 0.534 62.824 62.300 -0.016 0.000 1.097 192 V CB -0.100 31.720 31.823 -0.005 0.000 0.947 192 V HN 0.672 nan 8.190 nan 0.000 0.479 193 A N 4.040 126.832 122.820 -0.048 0.000 2.887 193 A HA -0.122 4.198 4.320 0.000 0.000 0.257 193 A C 0.105 177.629 177.584 -0.100 0.000 1.372 193 A CA 0.837 52.842 52.037 -0.053 0.000 0.879 193 A CB -1.898 17.081 19.000 -0.035 0.000 1.082 193 A HN 0.942 nan 8.150 nan 0.000 0.703 194 V N 0.502 120.333 119.914 -0.139 0.000 2.378 194 V HA 0.401 4.521 4.120 0.000 0.000 0.288 194 V C 1.418 177.456 176.094 -0.093 0.000 1.016 194 V CA 0.360 62.535 62.300 -0.207 0.000 0.840 194 V CB 1.392 32.962 31.823 -0.423 0.000 0.994 194 V HN 0.549 nan 8.190 nan 0.000 0.431 195 T N 2.728 117.249 114.554 -0.054 0.000 2.770 195 T HA -0.041 4.309 4.350 0.000 0.000 0.263 195 T C 0.978 175.674 174.700 -0.007 0.000 1.039 195 T CA 1.160 63.250 62.100 -0.016 0.000 1.142 195 T CB -0.083 68.785 68.868 -0.001 0.000 0.868 195 T HN 0.524 nan 8.240 nan 0.000 0.435 196 N N 0.546 119.240 118.700 -0.011 0.000 2.564 196 N HA 0.248 4.988 4.740 0.000 0.000 0.248 196 N C 0.380 175.887 175.510 -0.005 0.000 0.986 196 N CA -0.212 52.840 53.050 0.003 0.000 0.921 196 N CB 1.378 39.873 38.487 0.014 0.000 1.136 196 N HN -0.004 nan 8.380 nan 0.000 0.509 197 M N 3.877 123.475 119.600 -0.004 0.000 2.319 197 M HA 0.051 4.531 4.480 0.000 0.000 0.265 197 M C 0.939 177.231 176.300 -0.014 0.000 1.068 197 M CA 1.586 56.866 55.300 -0.034 0.000 1.118 197 M CB -0.182 32.394 32.600 -0.039 0.000 1.395 197 M HN 0.546 nan 8.290 nan 0.000 0.435 198 N N -0.508 118.191 118.700 -0.001 0.000 2.039 198 N HA -0.191 4.549 4.740 0.000 0.000 0.193 198 N C 1.721 177.219 175.510 -0.021 0.000 1.044 198 N CA 1.340 54.385 53.050 -0.009 0.000 0.847 198 N CB -0.368 38.119 38.487 -0.000 0.000 1.030 198 N HN 0.351 nan 8.380 nan 0.000 0.422 199 E N 0.953 121.148 120.200 -0.007 0.000 2.070 199 E HA -0.277 4.073 4.350 0.000 0.000 0.197 199 E C 1.903 178.480 176.600 -0.038 0.000 1.004 199 E CA 1.485 57.881 56.400 -0.007 0.000 0.805 199 E CB -0.186 29.526 29.700 0.020 0.000 0.744 199 E HN 0.447 nan 8.360 nan 0.000 0.451 200 H N -0.104 118.870 119.070 -0.160 0.000 2.353 200 H HA -0.008 4.548 4.556 0.000 0.000 0.300 200 H C 2.291 177.459 175.328 -0.267 0.000 1.090 200 H CA 2.246 58.109 56.048 -0.308 0.000 1.327 200 H CB -0.080 29.463 29.762 -0.365 0.000 1.383 200 H HN -0.004 nan 8.280 nan 0.000 0.508 201 S N -0.674 114.929 115.700 -0.162 0.000 2.368 201 S HA -0.181 4.289 4.470 0.000 0.000 0.224 201 S C 2.341 176.826 174.600 -0.193 0.000 1.029 201 S CA 1.161 59.255 58.200 -0.177 0.000 0.988 201 S CB -0.372 62.775 63.200 -0.089 0.000 0.838 201 S HN 0.730 nan 8.310 nan 0.000 0.462 202 S N 1.567 117.178 115.700 -0.149 0.000 2.423 202 S HA 0.038 4.508 4.470 0.000 0.000 0.231 202 S C 1.528 176.024 174.600 -0.173 0.000 1.014 202 S CA 0.486 58.603 58.200 -0.138 0.000 0.965 202 S CB -0.230 62.914 63.200 -0.092 0.000 0.785 202 S HN 0.411 nan 8.310 nan 0.000 0.495 203 R N 1.419 121.810 120.500 -0.181 0.000 2.334 203 R HA 0.267 4.607 4.340 0.000 0.000 0.216 203 R C 0.222 176.411 176.300 -0.186 0.000 0.905 203 R CA 0.388 56.411 56.100 -0.128 0.000 1.064 203 R CB 0.403 30.737 30.300 0.057 0.000 1.046 203 R HN 0.603 nan 8.270 nan 0.000 0.508 204 S N -0.652 114.836 115.700 -0.352 0.000 2.677 204 S HA 0.443 4.913 4.470 0.000 0.000 0.304 204 S C -0.788 173.563 174.600 -0.415 0.000 1.108 204 S CA -1.020 56.971 58.200 -0.349 0.000 0.944 204 S CB 1.430 64.347 63.200 -0.473 0.000 1.127 204 S HN 0.130 nan 8.310 nan 0.000 0.511 205 H N -0.077 118.987 119.070 -0.011 0.000 2.481 205 H HA 0.653 5.209 4.556 0.000 0.000 0.333 205 H C -0.594 174.736 175.328 0.003 0.000 1.066 205 H CA -0.452 55.602 56.048 0.010 0.000 1.209 205 H CB 1.474 31.269 29.762 0.055 0.000 1.445 205 H HN 0.524 nan 8.280 nan 0.000 0.488 206 S N 3.081 118.844 115.700 0.105 0.000 2.462 206 S HA 0.487 4.957 4.470 0.000 0.000 0.294 206 S C -0.128 174.520 174.600 0.080 0.000 1.144 206 S CA -0.684 57.567 58.200 0.085 0.000 1.088 206 S CB 0.333 63.617 63.200 0.140 0.000 1.009 206 S HN 0.440 nan 8.310 nan 0.000 0.484 207 I N 3.428 123.973 120.570 -0.041 0.000 2.439 207 I HA 0.371 4.541 4.170 0.000 0.000 0.285 207 I C -1.240 174.826 176.117 -0.085 0.000 1.021 207 I CA -0.471 60.710 61.300 -0.198 0.000 1.091 207 I CB 1.276 38.868 38.000 -0.681 0.000 1.242 207 I HN 0.496 nan 8.210 nan 0.000 0.439 208 F N 7.790 127.674 119.950 -0.110 0.000 2.411 208 F HA 0.524 5.051 4.527 0.000 0.000 0.352 208 F C -0.940 174.754 175.800 -0.177 0.000 1.123 208 F CA -0.688 57.212 58.000 -0.166 0.000 1.044 208 F CB 1.281 40.077 39.000 -0.339 0.000 1.135 208 F HN 0.241 nan 8.300 nan 0.000 0.461 209 L N 8.245 129.066 121.223 -0.669 0.000 2.322 209 L HA 0.585 4.925 4.340 0.000 0.000 0.281 209 L C -1.318 175.177 176.870 -0.624 0.000 1.014 209 L CA -0.514 53.946 54.840 -0.633 0.000 0.815 209 L CB 1.451 43.147 42.059 -0.606 0.000 1.247 209 L HN 0.607 nan 8.230 nan 0.000 0.421 210 I N 5.515 125.845 120.570 -0.401 0.000 2.411 210 I HA 0.300 4.470 4.170 0.000 0.000 0.284 210 I C -0.052 175.930 176.117 -0.224 0.000 1.012 210 I CA -0.332 60.821 61.300 -0.245 0.000 1.119 210 I CB 1.616 39.567 38.000 -0.082 0.000 1.261 210 I HN 0.623 nan 8.210 nan 0.000 0.448 211 N N 6.272 124.849 118.700 -0.205 0.000 2.437 211 N HA 0.410 5.150 4.740 0.000 0.000 0.259 211 N C -1.343 174.114 175.510 -0.090 0.000 0.983 211 N CA -0.413 52.545 53.050 -0.152 0.000 0.937 211 N CB 1.543 39.934 38.487 -0.161 0.000 1.122 211 N HN 0.264 nan 8.380 nan 0.000 0.499 212 V N 4.310 124.186 119.914 -0.063 0.000 2.313 212 V HA 0.306 4.426 4.120 0.000 0.000 0.278 212 V C -0.127 175.983 176.094 0.026 0.000 1.017 212 V CA -0.536 61.756 62.300 -0.014 0.000 0.823 212 V CB 0.929 32.726 31.823 -0.043 0.000 1.010 212 V HN 0.626 nan 8.190 nan 0.000 0.443 213 K N 4.673 125.119 120.400 0.076 0.000 2.203 213 K HA 0.773 5.093 4.320 0.000 0.000 0.251 213 K C -0.650 175.960 176.600 0.017 0.000 0.944 213 K CA -0.744 55.577 56.287 0.055 0.000 0.829 213 K CB 2.096 34.653 32.500 0.095 0.000 1.125 213 K HN 0.838 nan 8.250 nan 0.000 0.430 214 Q N 1.046 120.780 119.800 -0.110 0.000 2.391 214 Q HA 0.386 4.726 4.340 0.000 0.000 0.279 214 Q C -1.495 174.350 176.000 -0.257 0.000 1.028 214 Q CA -1.076 54.507 55.803 -0.366 0.000 0.836 214 Q CB 2.487 30.805 28.738 -0.699 0.000 1.414 214 Q HN 0.385 nan 8.270 nan 0.000 0.397 215 E N 2.414 122.444 120.200 -0.284 0.000 2.274 215 E HA 0.180 4.530 4.350 0.000 0.000 0.269 215 E C -1.456 175.039 176.600 -0.175 0.000 0.891 215 E CA -0.537 55.765 56.400 -0.165 0.000 0.784 215 E CB 1.750 31.404 29.700 -0.077 0.000 1.225 215 E HN 0.733 nan 8.360 nan 0.000 0.412 216 N N 3.319 121.939 118.700 -0.133 0.000 2.402 216 N HA -0.002 4.738 4.740 0.000 0.000 0.252 216 N C 1.023 176.495 175.510 -0.063 0.000 1.118 216 N CA 0.479 53.469 53.050 -0.099 0.000 0.945 216 N CB 1.003 39.447 38.487 -0.071 0.000 1.147 216 N HN 0.590 nan 8.380 nan 0.000 0.495 217 T N 1.429 115.951 114.554 -0.055 0.000 2.760 217 T HA -0.223 4.127 4.350 0.000 0.000 0.269 217 T C 1.284 175.971 174.700 -0.023 0.000 1.047 217 T CA 1.256 63.337 62.100 -0.033 0.000 1.139 217 T CB 0.083 68.937 68.868 -0.023 0.000 0.855 217 T HN 0.438 nan 8.240 nan 0.000 0.471 218 Q N 0.709 120.495 119.800 -0.023 0.000 2.084 218 Q HA 0.090 4.430 4.340 0.000 0.000 0.194 218 Q C 2.764 178.754 176.000 -0.016 0.000 0.969 218 Q CA 1.641 57.434 55.803 -0.016 0.000 0.829 218 Q CB -1.158 27.573 28.738 -0.012 0.000 0.904 218 Q HN 0.584 nan 8.270 nan 0.000 0.464 219 T N 1.340 115.882 114.554 -0.020 0.000 2.788 219 T HA -0.134 4.216 4.350 0.000 0.000 0.268 219 T C 0.451 175.138 174.700 -0.021 0.000 1.044 219 T CA 1.341 63.430 62.100 -0.019 0.000 1.139 219 T CB -0.027 68.828 68.868 -0.021 0.000 0.867 219 T HN 0.414 nan 8.240 nan 0.000 0.454 220 E N -1.045 119.138 120.200 -0.028 0.000 4.086 220 E HA -0.171 4.179 4.350 0.000 0.000 0.363 220 E C -0.056 176.524 176.600 -0.033 0.000 0.616 220 E CA 0.568 56.952 56.400 -0.028 0.000 1.293 220 E CB -1.080 28.609 29.700 -0.018 0.000 1.747 220 E HN 0.433 nan 8.360 nan 0.000 0.405 221 Q N 1.867 121.646 119.800 -0.035 0.000 2.255 221 Q HA 0.147 4.487 4.340 0.000 0.000 0.280 221 Q C -0.220 175.747 176.000 -0.055 0.000 1.068 221 Q CA 1.031 56.812 55.803 -0.038 0.000 0.911 221 Q CB 0.613 29.331 28.738 -0.034 0.000 1.157 221 Q HN 0.079 nan 8.270 nan 0.000 0.380 222 K N 2.345 122.715 120.400 -0.050 0.000 2.087 222 K HA 0.618 4.938 4.320 0.000 0.000 0.255 222 K C -0.626 175.933 176.600 -0.068 0.000 0.988 222 K CA -0.578 55.673 56.287 -0.060 0.000 0.915 222 K CB 0.998 33.475 32.500 -0.039 0.000 1.043 222 K HN 0.460 nan 8.250 nan 0.000 0.457 223 L N 0.432 121.607 121.223 -0.081 0.000 2.434 223 L HA 0.390 4.730 4.340 0.000 0.000 0.260 223 L C -0.976 175.853 176.870 -0.069 0.000 0.983 223 L CA -0.701 54.085 54.840 -0.090 0.000 0.820 223 L CB 2.346 44.337 42.059 -0.113 0.000 1.361 223 L HN 0.584 nan 8.230 nan 0.000 0.410 224 S N 0.739 116.400 115.700 -0.065 0.000 2.614 224 S HA 0.852 5.322 4.470 0.000 0.000 0.275 224 S C -0.925 173.648 174.600 -0.045 0.000 1.161 224 S CA -0.290 57.885 58.200 -0.041 0.000 0.969 224 S CB 1.785 64.972 63.200 -0.023 0.000 1.059 224 S HN 0.843 nan 8.310 nan 0.000 0.482 225 G N 2.939 111.713 108.800 -0.043 0.000 2.620 225 G HA2 0.655 4.615 3.960 0.000 0.000 0.301 225 G HA3 0.655 4.615 3.960 0.000 0.000 0.301 225 G C -1.820 173.054 174.900 -0.043 0.000 1.347 225 G CA -0.725 44.356 45.100 -0.033 0.000 0.971 225 G HN 0.634 nan 8.290 nan 0.000 0.488 226 K N 0.968 121.353 120.400 -0.024 0.000 2.345 226 K HA 0.564 4.884 4.320 0.000 0.000 0.255 226 K C -1.123 175.439 176.600 -0.062 0.000 0.934 226 K CA -0.586 55.646 56.287 -0.092 0.000 0.801 226 K CB 2.751 35.214 32.500 -0.062 0.000 1.137 226 K HN 0.290 nan 8.250 nan 0.000 0.424 227 L N 4.312 125.444 121.223 -0.151 0.000 2.343 227 L HA 0.434 4.774 4.340 0.000 0.000 0.278 227 L C -1.505 175.279 176.870 -0.144 0.000 0.996 227 L CA -0.861 53.940 54.840 -0.066 0.000 0.831 227 L CB 0.748 42.779 42.059 -0.046 0.000 1.232 227 L HN 0.651 nan 8.230 nan 0.000 0.413 228 Y N 4.899 125.162 120.300 -0.062 0.000 2.326 228 Y HA 0.376 4.926 4.550 0.000 0.000 0.337 228 Y C -0.234 175.578 175.900 -0.146 0.000 1.023 228 Y CA -0.671 57.370 58.100 -0.098 0.000 1.143 228 Y CB 1.350 39.744 38.460 -0.109 0.000 1.183 228 Y HN 0.277 nan 8.280 nan 0.000 0.485 229 L N 5.611 126.856 121.223 0.038 0.000 2.280 229 L HA 0.489 4.829 4.340 0.000 0.000 0.287 229 L C -0.640 176.215 176.870 -0.026 0.000 1.023 229 L CA -0.878 53.957 54.840 -0.009 0.000 0.819 229 L CB 0.929 43.017 42.059 0.048 0.000 1.212 229 L HN 0.324 nan 8.230 nan 0.000 0.420 230 V N 2.232 122.073 119.914 -0.121 0.000 2.444 230 V HA 0.365 4.485 4.120 0.000 0.000 0.294 230 V C -0.392 175.737 176.094 0.058 0.000 1.022 230 V CA -0.705 61.563 62.300 -0.053 0.000 0.850 230 V CB 2.307 34.034 31.823 -0.159 0.000 0.992 230 V HN 0.612 nan 8.190 nan 0.000 0.426 231 D N 4.993 125.446 120.400 0.088 0.000 2.473 231 D HA 0.426 5.066 4.640 0.000 0.000 0.226 231 D C -0.045 176.318 176.300 0.105 0.000 1.089 231 D CA -0.168 53.883 54.000 0.084 0.000 0.883 231 D CB 0.770 41.602 40.800 0.054 0.000 1.029 231 D HN 0.399 nan 8.370 nan 0.000 0.517 232 L N 1.636 122.945 121.223 0.143 0.000 2.476 232 L HA 0.404 4.744 4.340 0.000 0.000 0.255 232 L C 1.300 178.124 176.870 -0.076 0.000 1.218 232 L CA -0.792 54.157 54.840 0.181 0.000 0.819 232 L CB 0.358 42.538 42.059 0.203 0.000 1.119 232 L HN 0.341 nan 8.230 nan 0.000 0.485 233 A N 0.500 123.143 122.820 -0.295 0.000 2.346 233 A HA 0.469 4.789 4.320 0.000 0.000 0.252 233 A C 0.523 177.928 177.584 -0.297 0.000 1.089 233 A CA 0.082 51.864 52.037 -0.426 0.000 0.797 233 A CB -0.064 18.532 19.000 -0.672 0.000 1.047 233 A HN 0.789 nan 8.150 nan 0.000 0.494 234 G N -0.234 108.414 108.800 -0.253 0.000 2.380 234 G HA2 0.351 4.311 3.960 0.000 0.000 0.242 234 G HA3 0.351 4.311 3.960 0.000 0.000 0.242 234 G C 0.941 175.673 174.900 -0.280 0.000 1.298 234 G CA 0.397 45.349 45.100 -0.246 0.000 0.878 234 G HN 1.363 nan 8.290 nan 0.000 0.542 235 S N 0.692 116.157 115.700 -0.391 0.000 2.603 235 S HA -0.007 4.463 4.470 0.000 0.000 0.220 235 S C 0.823 175.315 174.600 -0.179 0.000 0.967 235 S CA 0.306 58.278 58.200 -0.380 0.000 0.920 235 S CB 0.118 62.895 63.200 -0.704 0.000 0.773 235 S HN 0.693 nan 8.310 nan 0.000 0.529 236 E N 3.044 123.156 120.200 -0.146 0.000 1.963 236 E HA 0.184 4.534 4.350 0.000 0.000 0.274 236 E C 0.544 177.106 176.600 -0.063 0.000 1.061 236 E CA -0.587 55.763 56.400 -0.085 0.000 0.847 236 E CB 0.846 30.501 29.700 -0.075 0.000 1.083 236 E HN 0.649 nan 8.360 nan 0.000 0.402 237 K N 2.006 122.379 120.400 -0.045 0.000 2.155 237 K HA 0.006 4.326 4.320 0.000 0.000 0.203 237 K C 1.177 177.763 176.600 -0.023 0.000 1.052 237 K CA 0.142 56.411 56.287 -0.031 0.000 0.948 237 K CB -0.170 32.320 32.500 -0.017 0.000 0.728 237 K HN 0.239 nan 8.250 nan 0.000 0.448 238 V N 1.854 121.754 119.914 -0.023 0.000 3.178 238 V HA -0.103 4.017 4.120 0.000 0.000 0.306 238 V C -0.023 176.060 176.094 -0.019 0.000 1.107 238 V CA 1.030 63.317 62.300 -0.021 0.000 1.195 238 V CB 0.557 32.363 31.823 -0.028 0.000 0.993 238 V HN 0.772 nan 8.190 nan 0.000 0.493 239 S N 1.691 117.383 115.700 -0.013 0.000 3.695 239 S HA -0.182 4.288 4.470 0.000 0.000 0.310 239 S C 0.320 174.920 174.600 0.000 0.000 1.166 239 S CA 1.186 59.383 58.200 -0.005 0.000 0.882 239 S CB -1.315 61.885 63.200 -0.001 0.000 0.949 239 S HN 0.953 nan 8.310 nan 0.000 0.540 240 K N 3.102 123.501 120.400 -0.002 0.000 2.294 240 K HA 0.229 4.549 4.320 0.000 0.000 0.288 240 K C 0.619 177.223 176.600 0.006 0.000 1.072 240 K CA 0.367 56.655 56.287 0.002 0.000 0.960 240 K CB 0.108 32.609 32.500 0.001 0.000 1.043 240 K HN 0.437 nan 8.250 nan 0.000 0.455 241 T N 1.059 115.619 114.554 0.010 0.000 2.913 241 T HA 0.729 5.079 4.350 0.000 0.000 0.287 241 T C 0.674 175.382 174.700 0.013 0.000 1.008 241 T CA -0.154 61.953 62.100 0.012 0.000 1.067 241 T CB 1.724 70.600 68.868 0.014 0.000 0.996 241 T HN 0.760 nan 8.240 nan 0.000 0.513 242 G N 0.217 109.025 108.800 0.012 0.000 2.366 242 G HA2 0.470 4.430 3.960 0.000 0.000 0.190 242 G HA3 0.470 4.430 3.960 0.000 0.000 0.190 242 G C -1.191 173.716 174.900 0.012 0.000 1.299 242 G CA -0.402 44.706 45.100 0.013 0.000 1.056 242 G HN 1.241 nan 8.290 nan 0.000 0.468 243 A N -0.194 122.633 122.820 0.012 0.000 2.260 243 A HA 0.846 5.166 4.320 0.000 0.000 0.308 243 A C 0.159 177.748 177.584 0.008 0.000 1.254 243 A CA 0.582 52.625 52.037 0.010 0.000 0.874 243 A CB 1.244 20.251 19.000 0.011 0.000 1.153 243 A HN 0.967 nan 8.150 nan 0.000 0.527 244 E N 1.016 121.221 120.200 0.007 0.000 1.249 244 E HA 0.180 4.530 4.350 0.000 0.000 0.178 244 E C 0.038 176.641 176.600 0.005 0.000 2.184 244 E CA 0.085 56.488 56.400 0.005 0.000 1.279 244 E CB -0.013 29.690 29.700 0.005 0.000 1.169 244 E HN 0.890 nan 8.360 nan 0.000 0.759 245 G N 1.395 110.198 108.800 0.004 0.000 2.469 245 G HA2 0.357 4.317 3.960 0.000 0.000 0.293 245 G HA3 0.357 4.317 3.960 0.000 0.000 0.293 245 G C 0.904 175.807 174.900 0.004 0.000 0.982 245 G CA 0.833 45.936 45.100 0.004 0.000 1.401 245 G HN 0.526 nan 8.290 nan 0.000 0.453 246 A N 3.079 125.902 122.820 0.005 0.000 1.877 246 A HA -0.197 4.123 4.320 0.000 0.000 0.218 246 A C 2.125 179.712 177.584 0.005 0.000 1.301 246 A CA 2.018 54.058 52.037 0.005 0.000 0.699 246 A CB -0.787 18.216 19.000 0.006 0.000 0.844 246 A HN 1.208 nan 8.150 nan 0.000 0.464 247 V N -0.216 119.701 119.914 0.005 0.000 3.189 247 V HA 0.425 4.545 4.120 0.000 0.000 0.366 247 V C -0.286 175.810 176.094 0.003 0.000 1.313 247 V CA 0.258 62.560 62.300 0.004 0.000 1.302 247 V CB -0.118 31.708 31.823 0.004 0.000 1.260 247 V HN 0.487 nan 8.190 nan 0.000 0.484 248 L N 1.771 122.996 121.223 0.003 0.000 2.491 248 L HA 0.560 4.900 4.340 0.000 0.000 0.260 248 L C -1.582 175.289 176.870 0.002 0.000 1.200 248 L CA 0.151 54.992 54.840 0.002 0.000 0.882 248 L CB 1.252 43.312 42.059 0.002 0.000 1.058 248 L HN 0.469 nan 8.230 nan 0.000 0.487 249 D N 2.092 122.493 120.400 0.001 0.000 2.655 249 D HA 0.639 5.279 4.640 0.000 0.000 0.229 249 D C -0.103 176.196 176.300 -0.000 0.000 1.229 249 D CA 0.008 54.008 54.000 0.001 0.000 0.807 249 D CB 1.741 42.542 40.800 0.002 0.000 1.514 249 D HN 0.387 nan 8.370 nan 0.000 0.444 250 E N 1.207 121.406 120.200 -0.001 0.000 2.621 250 E HA 0.178 4.528 4.350 0.000 0.000 0.091 250 E C -1.469 175.129 176.600 -0.002 0.000 0.774 250 E CA -0.396 56.003 56.400 -0.002 0.000 1.489 250 E CB -0.821 28.877 29.700 -0.003 0.000 0.930 250 E HN 0.351 nan 8.360 nan 0.000 0.393 251 A N 1.616 124.435 122.820 -0.001 0.000 2.294 251 A HA 0.687 5.007 4.320 0.000 0.000 0.316 251 A C -0.220 177.363 177.584 -0.002 0.000 1.359 251 A CA -0.016 52.020 52.037 -0.002 0.000 0.956 251 A CB 0.248 19.247 19.000 -0.001 0.000 1.155 251 A HN 0.226 nan 8.150 nan 0.000 0.544 252 K N 2.914 123.312 120.400 -0.003 0.000 2.609 252 K HA 0.187 4.507 4.320 0.000 0.000 0.261 252 K C -1.526 175.073 176.600 -0.002 0.000 0.945 252 K CA -0.618 55.667 56.287 -0.004 0.000 0.898 252 K CB 0.849 33.346 32.500 -0.006 0.000 1.349 252 K HN 0.667 nan 8.250 nan 0.000 0.420 253 N N 2.597 121.296 118.700 -0.001 0.000 2.478 253 N HA 0.443 5.183 4.740 0.000 0.000 0.275 253 N C -0.086 175.428 175.510 0.007 0.000 1.221 253 N CA -0.421 52.632 53.050 0.005 0.000 0.979 253 N CB 0.524 39.014 38.487 0.005 0.000 1.202 253 N HN 0.472 nan 8.380 nan 0.000 0.564 254 I N 1.098 121.679 120.570 0.018 0.000 2.575 254 I HA -0.003 4.167 4.170 0.000 0.000 0.285 254 I C 1.207 177.342 176.117 0.030 0.000 1.085 254 I CA -0.388 60.928 61.300 0.026 0.000 1.403 254 I CB 0.359 38.389 38.000 0.051 0.000 1.409 254 I HN 0.399 nan 8.210 nan 0.000 0.557 255 N N 5.928 124.645 118.700 0.029 0.000 2.357 255 N HA -0.126 4.614 4.740 0.000 0.000 0.257 255 N C 0.976 176.529 175.510 0.071 0.000 1.250 255 N CA 0.484 53.565 53.050 0.052 0.000 0.862 255 N CB 0.717 39.252 38.487 0.080 0.000 1.066 255 N HN 0.629 nan 8.380 nan 0.000 0.468 256 K N 2.399 122.834 120.400 0.058 0.000 2.089 256 K HA -0.175 4.145 4.320 0.000 0.000 0.210 256 K C 1.596 178.221 176.600 0.042 0.000 1.048 256 K CA 1.801 58.114 56.287 0.044 0.000 0.926 256 K CB 0.026 32.542 32.500 0.027 0.000 0.714 256 K HN 0.518 nan 8.250 nan 0.000 0.448 257 S N 0.793 116.516 115.700 0.040 0.000 2.387 257 S HA -0.003 4.467 4.470 0.000 0.000 0.226 257 S C 1.799 176.412 174.600 0.021 0.000 1.026 257 S CA 0.792 58.967 58.200 -0.041 0.000 0.972 257 S CB -0.093 62.913 63.200 -0.322 0.000 0.814 257 S HN 0.251 nan 8.310 nan 0.000 0.477 258 L N 1.718 122.998 121.223 0.095 0.000 2.056 258 L HA -0.108 4.232 4.340 0.000 0.000 0.207 258 L C 2.781 179.757 176.870 0.177 0.000 1.078 258 L CA 1.498 56.417 54.840 0.132 0.000 0.749 258 L CB -0.873 41.248 42.059 0.104 0.000 0.901 258 L HN 0.434 nan 8.230 nan 0.000 0.433 259 S N 0.179 115.956 115.700 0.127 0.000 2.383 259 S HA -0.133 4.337 4.470 0.000 0.000 0.227 259 S C 2.168 176.819 174.600 0.084 0.000 1.026 259 S CA 0.802 59.072 58.200 0.117 0.000 0.981 259 S CB -0.413 62.832 63.200 0.076 0.000 0.818 259 S HN 0.338 nan 8.310 nan 0.000 0.472 260 A N 1.610 124.465 122.820 0.058 0.000 1.930 260 A HA 0.126 4.446 4.320 0.000 0.000 0.217 260 A C 2.214 179.811 177.584 0.022 0.000 1.175 260 A CA 1.443 53.498 52.037 0.028 0.000 0.627 260 A CB -0.800 18.212 19.000 0.020 0.000 0.815 260 A HN 0.507 nan 8.150 nan 0.000 0.443 261 L N 0.040 121.297 121.223 0.057 0.000 2.056 261 L HA 0.041 4.381 4.340 0.000 0.000 0.207 261 L C 2.391 179.283 176.870 0.038 0.000 1.078 261 L CA 2.113 56.979 54.840 0.044 0.000 0.749 261 L CB -1.074 41.024 42.059 0.064 0.000 0.901 261 L HN 0.298 nan 8.230 nan 0.000 0.433 262 G N -0.555 108.332 108.800 0.145 0.000 2.459 262 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 262 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 262 G C 1.484 176.316 174.900 -0.113 0.000 1.183 262 G CA 0.840 45.929 45.100 -0.019 0.000 0.776 262 G HN 0.446 nan 8.290 nan 0.000 0.552 263 N N 0.294 118.963 118.700 -0.053 0.000 2.166 263 N HA -0.096 4.644 4.740 0.000 0.000 0.186 263 N C 2.326 177.764 175.510 -0.120 0.000 1.019 263 N CA 1.100 54.106 53.050 -0.073 0.000 0.856 263 N CB -0.285 38.179 38.487 -0.038 0.000 0.993 263 N HN 0.199 nan 8.380 nan 0.000 0.426 264 V N 1.584 121.412 119.914 -0.142 0.000 2.358 264 V HA -0.139 3.981 4.120 0.000 0.000 0.246 264 V C 2.256 178.232 176.094 -0.197 0.000 1.047 264 V CA 1.081 63.247 62.300 -0.223 0.000 1.035 264 V CB -0.264 31.426 31.823 -0.221 0.000 0.658 264 V HN 0.192 nan 8.190 nan 0.000 0.452 265 I N -0.300 120.160 120.570 -0.184 0.000 2.252 265 I HA -0.189 3.981 4.170 0.000 0.000 0.245 265 I C 2.561 178.569 176.117 -0.183 0.000 1.102 265 I CA 1.453 62.635 61.300 -0.198 0.000 1.385 265 I CB -0.393 37.427 38.000 -0.300 0.000 1.064 265 I HN 0.221 nan 8.210 nan 0.000 0.414 266 S N 0.800 116.387 115.700 -0.190 0.000 2.368 266 S HA -0.182 4.288 4.470 0.000 0.000 0.225 266 S C 2.273 176.807 174.600 -0.110 0.000 1.030 266 S CA 1.371 59.482 58.200 -0.149 0.000 0.999 266 S CB -0.407 62.713 63.200 -0.134 0.000 0.844 266 S HN 0.541 nan 8.310 nan 0.000 0.459 267 A N 1.374 124.127 122.820 -0.111 0.000 1.902 267 A HA -0.028 4.292 4.320 0.000 0.000 0.217 267 A C 2.134 179.667 177.584 -0.085 0.000 1.181 267 A CA 1.220 53.204 52.037 -0.089 0.000 0.623 267 A CB -0.728 18.207 19.000 -0.108 0.000 0.818 267 A HN 0.450 nan 8.150 nan 0.000 0.443 268 L N -0.872 120.288 121.223 -0.104 0.000 2.056 268 L HA -0.161 4.180 4.340 0.000 0.000 0.207 268 L C 3.078 179.914 176.870 -0.058 0.000 1.078 268 L CA 0.983 55.780 54.840 -0.072 0.000 0.749 268 L CB -0.501 41.519 42.059 -0.065 0.000 0.901 268 L HN 0.427 nan 8.230 nan 0.000 0.433 269 A N -0.099 122.677 122.820 -0.073 0.000 1.972 269 A HA -0.210 4.110 4.320 0.000 0.000 0.219 269 A C 2.039 179.591 177.584 -0.053 0.000 1.169 269 A CA 1.557 53.554 52.037 -0.066 0.000 0.635 269 A CB -0.404 18.544 19.000 -0.086 0.000 0.810 269 A HN 0.487 nan 8.150 nan 0.000 0.446 270 E N -1.327 118.841 120.200 -0.053 0.000 2.511 270 E HA 0.230 4.580 4.350 0.000 0.000 0.196 270 E C 1.094 177.677 176.600 -0.029 0.000 1.066 270 E CA 0.220 56.596 56.400 -0.040 0.000 0.871 270 E CB -0.198 29.478 29.700 -0.039 0.000 0.863 270 E HN 0.735 nan 8.360 nan 0.000 0.520 271 G N 2.170 110.954 108.800 -0.027 0.000 2.160 271 G HA2 -0.326 3.634 3.960 0.000 0.000 0.251 271 G HA3 -0.326 3.634 3.960 0.000 0.000 0.251 271 G C 0.305 175.201 174.900 -0.008 0.000 1.008 271 G CA 0.558 45.648 45.100 -0.017 0.000 0.724 271 G HN 0.314 nan 8.290 nan 0.000 0.514 272 S N -0.243 115.452 115.700 -0.008 0.000 2.549 272 S HA 0.442 4.912 4.470 0.000 0.000 0.283 272 S C 2.046 176.662 174.600 0.026 0.000 1.320 272 S CA 1.002 59.209 58.200 0.013 0.000 1.058 272 S CB 0.669 63.881 63.200 0.019 0.000 0.882 272 S HN 1.075 nan 8.310 nan 0.000 0.498 273 T N 2.648 117.232 114.554 0.051 0.000 3.023 273 T HA -0.001 4.349 4.350 0.000 0.000 0.266 273 T C 0.377 175.136 174.700 0.097 0.000 1.093 273 T CA 0.613 62.750 62.100 0.062 0.000 1.129 273 T CB -0.329 68.577 68.868 0.062 0.000 0.899 273 T HN 0.652 nan 8.240 nan 0.000 0.491 274 Y N 2.029 122.319 120.300 -0.018 0.000 2.331 274 Y HA 0.567 5.117 4.550 0.000 0.000 0.338 274 Y C -1.188 174.669 175.900 -0.071 0.000 0.976 274 Y CA -1.826 56.261 58.100 -0.021 0.000 1.137 274 Y CB 1.303 39.751 38.460 -0.020 0.000 1.172 274 Y HN -0.083 nan 8.280 nan 0.000 0.478 275 V N 8.865 128.484 119.914 -0.492 0.000 2.459 275 V HA 0.365 4.485 4.120 0.000 0.000 0.295 275 V C -2.031 173.589 176.094 -0.791 0.000 1.029 275 V CA -1.902 60.065 62.300 -0.555 0.000 0.874 275 V CB 1.776 33.178 31.823 -0.703 0.000 0.985 275 V HN 0.744 nan 8.190 nan 0.000 0.438 276 P HA 0.086 nan 4.420 nan 0.000 0.225 276 P C 0.193 177.363 177.300 -0.216 0.000 1.768 276 P CA -0.026 62.941 63.100 -0.222 0.000 0.943 276 P CB -0.152 31.548 31.700 -0.000 0.000 1.936 277 Y N 0.662 120.876 120.300 -0.143 0.000 2.207 277 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 277 Y C 2.627 178.489 175.900 -0.064 0.000 1.156 277 Y CA 1.262 59.306 58.100 -0.094 0.000 1.182 277 Y CB -0.783 37.611 38.460 -0.109 0.000 0.979 277 Y HN 0.058 nan 8.280 nan 0.000 0.521 278 R N 0.812 121.366 120.500 0.091 0.000 2.341 278 R HA -0.106 4.234 4.340 0.000 0.000 0.213 278 R C 1.009 177.330 176.300 0.035 0.000 1.082 278 R CA 0.835 56.966 56.100 0.050 0.000 1.017 278 R CB -0.495 29.832 30.300 0.045 0.000 0.860 278 R HN 0.222 nan 8.270 nan 0.000 0.473 279 D N -0.735 119.684 120.400 0.032 0.000 2.351 279 D HA -0.064 4.576 4.640 0.000 0.000 0.216 279 D C 0.049 176.359 176.300 0.017 0.000 0.968 279 D CA 1.228 55.242 54.000 0.022 0.000 0.899 279 D CB 0.123 40.931 40.800 0.014 0.000 0.907 279 D HN 0.327 nan 8.370 nan 0.000 0.514 280 S N -2.340 113.371 115.700 0.020 0.000 2.567 280 S HA 0.316 4.786 4.470 0.000 0.000 0.270 280 S C 0.405 175.010 174.600 0.009 0.000 1.152 280 S CA -0.984 57.222 58.200 0.010 0.000 0.835 280 S CB 1.882 65.084 63.200 0.004 0.000 1.115 280 S HN -0.192 nan 8.310 nan 0.000 0.459 281 K N 0.367 120.769 120.400 0.002 0.000 2.057 281 K HA -0.088 4.232 4.320 0.000 0.000 0.207 281 K C 2.051 178.661 176.600 0.016 0.000 1.049 281 K CA 1.700 57.986 56.287 -0.000 0.000 0.931 281 K CB -0.334 32.171 32.500 0.009 0.000 0.714 281 K HN 0.669 nan 8.250 nan 0.000 0.440 282 M N 1.148 120.762 119.600 0.022 0.000 2.065 282 M HA -0.205 4.275 4.480 0.000 0.000 0.259 282 M C 2.142 178.465 176.300 0.039 0.000 1.069 282 M CA 2.443 57.764 55.300 0.034 0.000 1.110 282 M CB -0.435 32.149 32.600 -0.027 0.000 1.328 282 M HN 0.246 nan 8.290 nan 0.000 0.405 283 T N -1.761 112.828 114.554 0.058 0.000 2.915 283 T HA -0.114 4.236 4.350 0.000 0.000 0.269 283 T C 1.789 176.556 174.700 0.112 0.000 1.071 283 T CA 1.181 63.357 62.100 0.126 0.000 1.132 283 T CB -0.510 68.443 68.868 0.141 0.000 0.878 283 T HN 0.489 nan 8.240 nan 0.000 0.479 284 R N 0.433 120.957 120.500 0.039 0.000 2.073 284 R HA 0.202 4.542 4.340 0.000 0.000 0.229 284 R C 2.487 178.729 176.300 -0.097 0.000 1.120 284 R CA 1.333 57.416 56.100 -0.028 0.000 0.967 284 R CB -0.435 29.842 30.300 -0.038 0.000 0.862 284 R HN 0.432 nan 8.270 nan 0.000 0.436 285 I N 0.797 121.322 120.570 -0.075 0.000 2.252 285 I HA -0.265 3.905 4.170 0.000 0.000 0.245 285 I C 1.864 177.848 176.117 -0.222 0.000 1.102 285 I CA 1.268 62.511 61.300 -0.095 0.000 1.385 285 I CB -0.168 37.829 38.000 -0.006 0.000 1.064 285 I HN 0.129 nan 8.210 nan 0.000 0.414 286 L N 0.456 121.523 121.223 -0.260 0.000 2.551 286 L HA -0.118 4.222 4.340 0.000 0.000 0.228 286 L C 2.468 179.202 176.870 -0.227 0.000 1.153 286 L CA 0.413 55.045 54.840 -0.346 0.000 0.851 286 L CB -0.572 41.390 42.059 -0.161 0.000 0.959 286 L HN 0.367 nan 8.230 nan 0.000 0.451 287 Q N 1.336 120.950 119.800 -0.310 0.000 2.173 287 Q HA -0.280 4.060 4.340 0.000 0.000 0.208 287 Q C 1.436 177.172 176.000 -0.440 0.000 0.989 287 Q CA 2.321 57.724 55.803 -0.666 0.000 0.872 287 Q CB -0.014 28.259 28.738 -0.775 0.000 0.909 287 Q HN 0.649 nan 8.270 nan 0.000 0.420 288 D N -1.649 118.624 120.400 -0.212 0.000 2.328 288 D HA 0.001 4.641 4.640 0.000 0.000 0.226 288 D C 0.473 176.775 176.300 0.003 0.000 1.066 288 D CA 0.402 54.349 54.000 -0.087 0.000 0.861 288 D CB 0.405 41.193 40.800 -0.020 0.000 0.912 288 D HN 0.126 nan 8.370 nan 0.000 0.521 289 S N -0.555 115.148 115.700 0.004 0.000 2.787 289 S HA 0.197 4.667 4.470 0.000 0.000 0.255 289 S C -0.242 174.416 174.600 0.096 0.000 1.051 289 S CA -0.591 57.662 58.200 0.088 0.000 1.124 289 S CB 0.867 64.186 63.200 0.198 0.000 1.104 289 S HN 0.212 nan 8.310 nan 0.000 0.623 290 L N 2.057 123.334 121.223 0.089 0.000 2.372 290 L HA 0.795 5.135 4.340 0.000 0.000 0.274 290 L C 0.072 177.062 176.870 0.200 0.000 0.988 290 L CA 0.659 55.608 54.840 0.182 0.000 0.833 290 L CB 0.480 42.696 42.059 0.262 0.000 1.236 290 L HN 0.317 nan 8.230 nan 0.000 0.410 291 G N 2.833 111.724 108.800 0.151 0.000 2.828 291 G HA2 0.365 4.325 3.960 0.000 0.000 0.463 291 G HA3 0.365 4.325 3.960 0.000 0.000 0.463 291 G C 0.475 175.432 174.900 0.094 0.000 1.394 291 G CA -0.083 45.092 45.100 0.125 0.000 0.862 291 G HN 2.254 nan 8.290 nan 0.000 0.540 292 G N -0.292 108.550 108.800 0.070 0.000 2.652 292 G HA2 -0.157 3.803 3.960 0.000 0.000 0.278 292 G HA3 -0.157 3.803 3.960 0.000 0.000 0.278 292 G C 0.539 175.444 174.900 0.008 0.000 1.263 292 G CA 0.993 46.118 45.100 0.042 0.000 0.966 292 G HN 2.083 nan 8.290 nan 0.000 0.544 293 N N 0.808 119.506 118.700 -0.003 0.000 2.401 293 N HA 0.447 5.187 4.740 0.000 0.000 0.264 293 N C -0.546 174.923 175.510 -0.068 0.000 1.238 293 N CA 0.328 53.343 53.050 -0.057 0.000 0.889 293 N CB 0.431 38.881 38.487 -0.062 0.000 1.196 293 N HN 0.697 nan 8.380 nan 0.000 0.511 294 C N 0.700 119.995 119.300 -0.009 0.000 2.454 294 C HA 0.573 5.033 4.460 0.000 0.000 0.336 294 C C 0.150 175.154 174.990 0.024 0.000 1.189 294 C CA -1.208 57.824 59.018 0.024 0.000 1.877 294 C CB 1.551 29.333 27.740 0.070 0.000 2.348 294 C HN 0.243 nan 8.230 nan 0.000 0.508 295 R N 1.288 121.809 120.500 0.035 0.000 2.404 295 R HA 0.718 5.058 4.340 0.000 0.000 0.291 295 R C -0.667 175.681 176.300 0.080 0.000 1.025 295 R CA -0.150 55.974 56.100 0.040 0.000 0.991 295 R CB 0.658 30.975 30.300 0.028 0.000 1.053 295 R HN 0.789 nan 8.270 nan 0.000 0.479 296 T N 1.072 115.684 114.554 0.096 0.000 2.991 296 T HA 0.350 4.700 4.350 0.000 0.000 0.303 296 T C -0.738 174.055 174.700 0.156 0.000 1.015 296 T CA -0.479 61.716 62.100 0.157 0.000 1.007 296 T CB 2.012 71.004 68.868 0.206 0.000 1.034 296 T HN 0.362 nan 8.240 nan 0.000 0.446 297 T N 3.642 118.305 114.554 0.182 0.000 2.807 297 T HA 0.647 4.997 4.350 0.000 0.000 0.279 297 T C -0.336 174.519 174.700 0.259 0.000 0.993 297 T CA -0.508 61.694 62.100 0.170 0.000 0.970 297 T CB 0.678 69.617 68.868 0.119 0.000 0.950 297 T HN 0.433 nan 8.240 nan 0.000 0.441 298 I N 2.982 123.686 120.570 0.223 0.000 2.389 298 I HA 0.404 4.574 4.170 0.000 0.000 0.288 298 I C -0.586 175.635 176.117 0.174 0.000 0.999 298 I CA -1.023 60.429 61.300 0.253 0.000 1.129 298 I CB 1.897 39.999 38.000 0.171 0.000 1.288 298 I HN 0.263 nan 8.210 nan 0.000 0.444 299 V N 7.373 127.401 119.914 0.189 0.000 2.311 299 V HA 0.330 4.450 4.120 0.000 0.000 0.275 299 V C 0.227 176.388 176.094 0.111 0.000 1.022 299 V CA -0.589 61.796 62.300 0.142 0.000 0.830 299 V CB 1.004 32.921 31.823 0.156 0.000 1.012 299 V HN 0.519 nan 8.190 nan 0.000 0.452 300 I N 2.019 122.603 120.570 0.023 0.000 2.371 300 I HA 0.574 4.744 4.170 0.000 0.000 0.290 300 I C -0.178 175.894 176.117 -0.075 0.000 1.028 300 I CA 0.026 61.331 61.300 0.009 0.000 1.345 300 I CB 0.735 38.683 38.000 -0.088 0.000 1.407 300 I HN 0.401 nan 8.210 nan 0.000 0.501 301 C N 5.319 124.583 119.300 -0.061 0.000 2.376 301 C HA 0.767 5.227 4.460 0.000 0.000 0.335 301 C C 0.111 174.955 174.990 -0.243 0.000 1.229 301 C CA -0.337 58.602 59.018 -0.131 0.000 1.867 301 C CB 0.540 28.245 27.740 -0.058 0.000 2.319 301 C HN 0.957 nan 8.230 nan 0.000 0.515 302 C N 1.232 120.280 119.300 -0.418 0.000 2.994 302 C HA 0.714 5.174 4.460 0.000 0.000 0.305 302 C C 0.170 174.969 174.990 -0.318 0.000 1.251 302 C CA -0.562 58.157 59.018 -0.498 0.000 1.478 302 C CB 1.537 28.674 27.740 -1.006 0.000 1.922 302 C HN 0.927 nan 8.230 nan 0.000 0.472 303 S N 2.256 117.882 115.700 -0.122 0.000 2.537 303 S HA 0.479 4.949 4.470 0.000 0.000 0.275 303 S C -1.552 173.126 174.600 0.129 0.000 1.272 303 S CA -0.849 57.358 58.200 0.011 0.000 1.050 303 S CB 0.994 64.198 63.200 0.008 0.000 0.961 303 S HN 0.699 nan 8.310 nan 0.000 0.496 304 P HA 0.105 nan 4.420 nan 0.000 0.257 304 P C 0.166 177.335 177.300 -0.218 0.000 1.281 304 P CA -0.100 62.908 63.100 -0.152 0.000 0.826 304 P CB -0.037 31.110 31.700 -0.922 0.000 1.237 305 S N 0.770 116.443 115.700 -0.045 0.000 2.562 305 S HA 0.122 4.592 4.470 0.000 0.000 0.281 305 S C 1.689 176.320 174.600 0.052 0.000 1.333 305 S CA 0.021 58.231 58.200 0.016 0.000 1.052 305 S CB 0.365 63.607 63.200 0.069 0.000 0.884 305 S HN 0.212 nan 8.310 nan 0.000 0.506 306 S N 4.441 120.185 115.700 0.072 0.000 2.419 306 S HA -0.158 4.312 4.470 0.000 0.000 0.233 306 S C 1.587 176.260 174.600 0.121 0.000 1.016 306 S CA 0.927 59.176 58.200 0.082 0.000 0.974 306 S CB -0.731 62.520 63.200 0.086 0.000 0.786 306 S HN 0.863 nan 8.310 nan 0.000 0.492 307 Y N 2.922 123.224 120.300 0.003 0.000 2.293 307 Y HA 0.100 4.650 4.550 0.000 0.000 0.291 307 Y C 1.196 177.096 175.900 -0.000 0.000 1.137 307 Y CA 1.152 59.254 58.100 0.003 0.000 1.202 307 Y CB -0.472 37.989 38.460 0.002 0.000 0.990 307 Y HN 0.330 nan 8.280 nan 0.000 0.537 308 N N -0.124 118.638 118.700 0.104 0.000 2.279 308 N HA 0.029 4.769 4.740 0.000 0.000 0.226 308 N C 1.254 176.765 175.510 0.002 0.000 1.126 308 N CA 0.006 53.070 53.050 0.024 0.000 0.846 308 N CB 0.097 38.615 38.487 0.052 0.000 1.050 308 N HN 0.374 nan 8.380 nan 0.000 0.502 309 E N 0.795 120.995 120.200 0.000 0.000 2.038 309 E HA -0.236 4.114 4.350 0.000 0.000 0.195 309 E C 1.555 178.154 176.600 -0.001 0.000 1.000 309 E CA 1.794 58.200 56.400 0.009 0.000 0.803 309 E CB 0.151 29.858 29.700 0.011 0.000 0.750 309 E HN 0.456 nan 8.360 nan 0.000 0.448 310 S N 0.381 116.067 115.700 -0.022 0.000 2.382 310 S HA -0.136 4.334 4.470 0.000 0.000 0.228 310 S C 1.838 176.431 174.600 -0.012 0.000 1.027 310 S CA 0.847 59.038 58.200 -0.015 0.000 0.991 310 S CB -0.196 62.985 63.200 -0.032 0.000 0.823 310 S HN 0.197 nan 8.310 nan 0.000 0.469 311 E N 1.446 121.631 120.200 -0.026 0.000 2.072 311 E HA -0.051 4.299 4.350 0.000 0.000 0.191 311 E C 2.262 178.852 176.600 -0.018 0.000 0.985 311 E CA 1.401 57.788 56.400 -0.022 0.000 0.801 311 E CB -0.886 28.792 29.700 -0.036 0.000 0.750 311 E HN 0.599 nan 8.360 nan 0.000 0.452 312 T N 1.437 115.976 114.554 -0.025 0.000 2.708 312 T HA -0.141 4.209 4.350 0.000 0.000 0.266 312 T C 1.850 176.513 174.700 -0.061 0.000 1.037 312 T CA 1.455 63.528 62.100 -0.046 0.000 1.146 312 T CB -0.077 68.790 68.868 -0.001 0.000 0.865 312 T HN 0.159 nan 8.240 nan 0.000 0.435 313 K N 1.090 121.466 120.400 -0.039 0.000 2.044 313 K HA -0.103 4.217 4.320 0.000 0.000 0.210 313 K C 2.755 179.356 176.600 0.001 0.000 1.049 313 K CA 1.671 57.933 56.287 -0.042 0.000 0.927 313 K CB -0.250 32.276 32.500 0.042 0.000 0.713 313 K HN 0.209 nan 8.250 nan 0.000 0.443 314 S N 0.469 116.191 115.700 0.037 0.000 2.359 314 S HA -0.158 4.312 4.470 0.000 0.000 0.224 314 S C 2.102 176.782 174.600 0.133 0.000 1.035 314 S CA 1.877 60.129 58.200 0.087 0.000 1.018 314 S CB -0.539 62.710 63.200 0.082 0.000 0.876 314 S HN 0.339 nan 8.310 nan 0.000 0.448 315 T N 3.127 117.748 114.554 0.112 0.000 2.684 315 T HA -0.008 4.342 4.350 0.000 0.000 0.267 315 T C 1.791 176.540 174.700 0.083 0.000 1.036 315 T CA 1.164 63.363 62.100 0.165 0.000 1.148 315 T CB -0.576 68.339 68.868 0.078 0.000 0.863 315 T HN 0.237 nan 8.240 nan 0.000 0.436 316 L N 0.405 121.624 121.223 -0.008 0.000 2.042 316 L HA -0.092 4.248 4.340 0.000 0.000 0.210 316 L C 2.523 179.521 176.870 0.213 0.000 1.076 316 L CA 1.203 56.072 54.840 0.048 0.000 0.749 316 L CB -0.689 41.151 42.059 -0.364 0.000 0.893 316 L HN 0.260 nan 8.230 nan 0.000 0.432 317 L N -1.350 119.957 121.223 0.139 0.000 2.046 317 L HA -0.246 4.094 4.340 0.000 0.000 0.208 317 L C 2.584 179.514 176.870 0.101 0.000 1.077 317 L CA 1.286 56.221 54.840 0.158 0.000 0.747 317 L CB -0.588 41.553 42.059 0.138 0.000 0.896 317 L HN 0.172 nan 8.230 nan 0.000 0.432 318 F N 1.073 120.993 119.950 -0.050 0.000 2.095 318 F HA -0.157 4.370 4.527 0.000 0.000 0.298 318 F C 2.260 177.947 175.800 -0.189 0.000 1.104 318 F CA 1.670 59.555 58.000 -0.192 0.000 1.232 318 F CB -0.663 38.058 39.000 -0.466 0.000 0.987 318 F HN -0.012 nan 8.300 nan 0.000 0.475 319 G N -0.609 108.233 108.800 0.071 0.000 2.450 319 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 319 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 319 G C 1.467 176.459 174.900 0.152 0.000 1.130 319 G CA 0.748 45.910 45.100 0.103 0.000 0.760 319 G HN 0.491 nan 8.290 nan 0.000 0.557 320 Q N -0.282 119.624 119.800 0.176 0.000 2.364 320 Q HA 0.023 4.363 4.340 0.000 0.000 0.207 320 Q C 2.595 178.547 176.000 -0.080 0.000 0.970 320 Q CA 0.177 56.007 55.803 0.045 0.000 0.888 320 Q CB -0.061 28.699 28.738 0.038 0.000 0.951 320 Q HN 0.451 nan 8.270 nan 0.000 0.469 321 R N 0.286 120.668 120.500 -0.196 0.000 2.211 321 R HA -0.086 4.254 4.340 0.000 0.000 0.240 321 R C 0.684 176.868 176.300 -0.194 0.000 1.144 321 R CA 0.912 56.860 56.100 -0.253 0.000 0.992 321 R CB -0.070 29.953 30.300 -0.462 0.000 0.869 321 R HN 0.008 nan 8.270 nan 0.000 0.462 322 A N 1.707 124.435 122.820 -0.154 0.000 3.095 322 A HA 0.200 4.520 4.320 0.000 0.000 0.301 322 A C -0.676 176.873 177.584 -0.058 0.000 1.432 322 A CA -0.552 51.427 52.037 -0.098 0.000 1.140 322 A CB 0.050 19.006 19.000 -0.074 0.000 1.174 322 A HN -0.046 nan 8.150 nan 0.000 0.546 323 K N 2.179 122.537 120.400 -0.069 0.000 2.361 323 K HA 0.190 4.510 4.320 0.000 0.000 0.283 323 K C 0.892 177.465 176.600 -0.046 0.000 1.078 323 K CA 0.533 56.783 56.287 -0.062 0.000 1.041 323 K CB 0.068 32.529 32.500 -0.065 0.000 0.932 323 K HN 0.694 nan 8.250 nan 0.000 0.462 324 T N 0.358 114.890 114.554 -0.038 0.000 2.912 324 T HA 0.759 5.109 4.350 0.000 0.000 0.280 324 T C 0.393 175.076 174.700 -0.029 0.000 0.989 324 T CA -0.823 61.263 62.100 -0.024 0.000 0.995 324 T CB 0.991 69.855 68.868 -0.006 0.000 1.077 324 T HN 0.350 nan 8.240 nan 0.000 0.531 325 I N 0.000 120.558 120.570 -0.020 0.000 2.984 325 I HA 0.000 4.170 4.170 0.000 0.000 0.288 325 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 325 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 325 I HN 0.000 nan 8.210 nan 0.000 0.494