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 1bg2_1_A 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 1.775 122.972 121.223 -0.044 0.000 1.976 4 L HA 0.150 4.491 4.340 0.002 0.000 0.209 4 L C 1.666 178.511 176.870 -0.041 0.000 1.071 4 L CA 2.994 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 -3.159 119.641 122.820 -0.034 0.000 2.664 5 A HA 0.311 4.633 4.320 0.002 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 19.148 19.000 -0.024 0.000 1.318 5 A HN 0.303 nan 8.150 nan 0.000 0.589 6 E N -0.540 119.652 120.200 -0.013 0.000 7.387 6 E HA -0.205 4.147 4.350 0.002 0.000 0.318 6 E C -0.215 176.381 176.600 -0.007 0.000 0.824 6 E CA 0.908 57.304 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 1.740 nan 8.360 nan 0.000 0.269 7 C N 4.677 123.977 119.300 0.000 0.000 3.443 7 C HA -0.179 4.282 4.460 0.002 0.000 0.300 7 C C 0.096 175.087 174.990 0.002 0.000 1.072 7 C CA 0.479 59.496 59.018 -0.001 0.000 2.449 7 C CB -1.922 25.808 27.740 -0.017 0.000 1.474 7 C HN 0.539 nan 8.230 nan 0.000 0.523 8 N N 3.348 122.055 118.700 0.011 0.000 3.209 8 N HA 0.450 5.191 4.740 0.002 0.000 0.309 8 N C -0.120 175.409 175.510 0.031 0.000 1.384 8 N CA 0.234 53.290 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 0.388 120.975 120.570 0.028 0.000 2.312 9 I HA 0.224 4.396 4.170 0.002 0.000 0.290 9 I C 0.316 176.460 176.117 0.046 0.000 1.008 9 I CA -0.549 60.777 61.300 0.043 0.000 1.226 9 I CB 0.957 38.969 38.000 0.020 0.000 1.371 9 I HN -0.112 nan 8.210 nan 0.000 0.468 10 K N 5.255 125.696 120.400 0.067 0.000 2.156 10 K HA 0.739 5.060 4.320 0.002 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 3.637 123.616 119.914 0.109 0.000 2.531 11 V HA 0.399 4.520 4.120 0.002 0.000 0.301 11 V C -0.971 175.169 176.094 0.078 0.000 1.034 11 V CA -0.867 61.498 62.300 0.109 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 4.527 124.136 119.600 0.016 0.000 2.393 12 M HA 0.507 4.988 4.480 0.002 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 34.405 32.600 0.106 0.000 1.668 12 M HN 0.679 nan 8.290 nan 0.000 0.438 13 C N 3.656 122.798 119.300 -0.263 0.000 2.273 13 C HA 0.713 5.175 4.460 0.002 0.000 0.328 13 C C -0.232 174.787 174.990 0.049 0.000 1.275 13 C CA -0.529 58.329 59.018 -0.266 0.000 1.704 13 C CB 0.024 27.488 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 4.896 4.340 0.002 0.000 0.318 14 R C -1.523 174.814 176.300 0.063 0.000 0.950 14 R CA -0.397 55.857 56.100 0.257 0.000 0.837 14 R CB 0.618 31.074 30.300 0.260 0.000 1.165 14 R HN 0.703 nan 8.270 nan 0.000 0.458 15 F N 3.709 123.771 119.950 0.187 0.000 2.399 15 F HA 0.430 4.958 4.527 0.002 0.000 0.334 15 F C 0.852 176.718 175.800 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 2.265 122.894 120.500 0.214 0.000 2.782 16 R HA 0.721 5.062 4.340 0.002 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 0.350 30.642 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 2.605 123.928 121.223 0.167 0.000 2.490 18 L HA 0.046 4.387 4.340 0.002 0.000 0.274 18 L C 1.174 178.081 176.870 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 0.987 119.705 118.700 0.031 0.000 2.458 19 N HA 0.034 4.775 4.740 0.002 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 39.014 38.487 -0.004 0.000 1.206 19 N HN 0.464 nan 8.380 nan 0.000 0.536 20 E N 0.164 120.366 120.200 0.002 0.000 2.160 20 E HA -0.156 4.195 4.350 0.002 0.000 0.195 20 E C 1.033 177.625 176.600 -0.013 0.000 0.991 20 E CA 1.167 57.566 56.400 -0.002 0.000 0.810 20 E CB -0.206 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 0.750 116.437 115.700 -0.022 0.000 2.383 21 S HA -0.117 4.354 4.470 0.002 0.000 0.227 21 S C 1.790 176.353 174.600 -0.061 0.000 1.026 21 S CA 1.071 59.246 58.200 -0.041 0.000 0.981 21 S CB -0.141 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 4.293 4.350 0.002 0.000 0.190 22 E C 2.104 178.685 176.600 -0.032 0.000 0.982 22 E CA 0.977 57.346 56.400 -0.052 0.000 0.803 22 E CB -0.216 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 3.842 4.120 0.002 0.000 0.246 23 V C 2.294 178.382 176.094 -0.010 0.000 1.047 23 V CA 1.855 64.159 62.300 0.006 0.000 1.035 23 V CB -0.710 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 0.587 119.274 118.700 -0.021 0.000 2.166 24 N HA -0.256 4.486 4.740 0.002 0.000 0.186 24 N C 2.142 177.627 175.510 -0.041 0.000 1.019 24 N CA 1.596 54.630 53.050 -0.027 0.000 0.856 24 N CB -0.120 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 -0.103 120.355 120.500 -0.069 0.000 2.148 25 R HA -0.069 4.272 4.340 0.002 0.000 0.227 25 R C 0.848 177.110 176.300 -0.064 0.000 1.103 25 R CA 1.286 57.326 56.100 -0.101 0.000 0.983 25 R CB -0.124 30.054 30.300 -0.202 0.000 0.874 25 R HN 0.439 nan 8.270 nan 0.000 0.451 26 G N 1.010 109.789 108.800 -0.036 0.000 2.138 26 G HA2 -0.171 3.791 3.960 0.002 0.000 0.193 26 G HA3 -0.171 3.791 3.960 0.002 0.000 0.193 26 G C -0.761 174.145 174.900 0.011 0.000 0.998 26 G CA 0.026 45.122 45.100 -0.007 0.000 0.668 26 G HN 0.384 nan 8.290 nan 0.000 0.516 27 D N 0.661 121.064 120.400 0.004 0.000 2.378 27 D HA 0.491 5.133 4.640 0.002 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 41.492 40.800 0.030 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 4.580 4.320 0.002 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 3.486 123.809 120.300 0.038 0.000 2.585 29 Y HA 0.092 4.644 4.550 0.003 0.000 0.354 29 Y C 0.956 176.861 175.900 0.009 0.000 1.024 29 Y CA -0.283 57.839 58.100 0.036 0.000 1.321 29 Y CB -0.022 38.462 38.460 0.040 0.000 1.151 29 Y HN 0.546 nan 8.280 nan 0.000 0.525 30 I N 1.746 122.324 120.570 0.013 0.000 3.427 30 I HA 0.363 4.534 4.170 0.002 0.000 0.288 30 I C 0.891 176.973 176.117 -0.058 0.000 1.249 30 I CA -0.098 61.209 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 1.879 124.576 122.820 -0.206 0.000 2.404 31 A HA 0.481 4.802 4.320 0.002 0.000 0.273 31 A C -0.302 177.042 177.584 -0.401 0.000 1.144 31 A CA -0.059 51.696 52.037 -0.470 0.000 0.806 31 A CB 0.143 18.491 19.000 -1.087 0.000 1.080 31 A HN 0.289 nan 8.150 nan 0.000 0.509 32 K N 1.395 121.484 120.400 -0.519 0.000 2.207 32 K HA 0.712 5.034 4.320 0.002 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 1.260 33.683 32.500 -0.129 0.000 1.119 32 K HN 0.534 nan 8.250 nan 0.000 0.430 33 F N 0.792 120.749 119.950 0.013 0.000 2.538 33 F HA 0.524 5.053 4.527 0.002 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 0.824 120.749 119.800 0.208 0.000 2.268 34 Q HA 0.532 4.873 4.340 0.002 0.000 0.266 34 Q C -0.072 176.000 176.000 0.121 0.000 1.006 34 Q CA -0.580 55.297 55.803 0.124 0.000 0.824 34 Q CB 2.559 31.338 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 3.620 3.960 0.002 0.000 0.248 35 G HA3 -0.342 3.620 3.960 0.002 0.000 0.248 35 G C 0.128 175.080 174.900 0.087 0.000 1.340 35 G CA 0.435 45.579 45.100 0.073 0.000 0.896 35 G HN 0.823 nan 8.290 nan 0.000 0.570 36 E N -0.529 119.709 120.200 0.063 0.000 2.444 36 E HA 0.390 4.741 4.350 0.002 0.000 0.191 36 E C 0.794 177.420 176.600 0.044 0.000 1.041 36 E CA 0.947 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 -1.561 118.889 120.400 0.083 0.000 2.530 37 D HA 0.072 4.714 4.640 0.002 0.000 0.253 37 D C -0.340 176.061 176.300 0.169 0.000 1.338 37 D CA -0.201 53.862 54.000 0.104 0.000 0.806 37 D CB 0.050 40.889 40.800 0.065 0.000 1.160 37 D HN -0.058 nan 8.370 nan 0.000 0.514 38 T N 0.465 115.127 114.554 0.180 0.000 2.861 38 T HA 0.602 4.954 4.350 0.002 0.000 0.287 38 T C -1.097 173.736 174.700 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 3.451 123.506 119.914 0.234 0.000 2.769 39 V HA 0.807 4.928 4.120 0.002 0.000 0.312 39 V C -1.238 174.916 176.094 0.100 0.000 1.061 39 V CA -0.548 61.788 62.300 0.059 0.000 0.931 39 V CB 1.920 33.839 31.823 0.161 0.000 1.010 39 V HN 0.716 nan 8.190 nan 0.000 0.433 40 V N 7.394 127.268 119.914 -0.067 0.000 2.409 40 V HA 0.576 4.698 4.120 0.002 0.000 0.291 40 V C -0.604 175.501 176.094 0.017 0.000 1.020 40 V CA -0.518 61.797 62.300 0.024 0.000 0.848 40 V CB 1.470 33.272 31.823 -0.035 0.000 0.990 40 V HN 0.656 nan 8.190 nan 0.000 0.430 41 I N 3.603 124.277 120.570 0.174 0.000 2.466 41 I HA 0.534 4.705 4.170 0.002 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 1.296 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 4.665 127.528 122.820 0.071 0.000 2.640 42 A HA -0.216 4.105 4.320 0.002 0.000 0.300 42 A C 1.232 178.837 177.584 0.036 0.000 1.499 42 A CA 1.108 53.176 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 -2.444 113.268 115.700 0.020 0.000 2.450 43 S HA -0.267 4.205 4.470 0.002 0.000 0.248 43 S C 0.498 175.080 174.600 -0.030 0.000 1.240 43 S CA 2.119 60.316 58.200 -0.005 0.000 1.532 43 S CB -1.015 62.179 63.200 -0.010 0.000 1.941 43 S HN 1.446 nan 8.310 nan 0.000 0.623 44 K N 2.999 123.381 120.400 -0.030 0.000 2.297 44 K HA 0.356 4.677 4.320 0.002 0.000 0.286 44 K C -3.100 173.359 176.600 -0.234 0.000 1.053 44 K CA -1.960 54.230 56.287 -0.163 0.000 0.940 44 K CB 0.743 33.102 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 -0.262 62.721 63.100 -0.195 0.000 0.800 45 P CB 0.507 32.127 31.700 -0.134 0.000 0.961 46 Y N 0.928 121.190 120.300 -0.063 0.000 2.322 46 Y HA 0.604 5.155 4.550 0.002 0.000 0.324 46 Y C 0.235 175.951 175.900 -0.307 0.000 1.027 46 Y CA -0.945 57.038 58.100 -0.195 0.000 1.179 46 Y CB 1.294 39.743 38.460 -0.018 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 5.255 4.320 0.002 0.000 0.318 47 A C -1.266 175.948 177.584 -0.617 0.000 1.134 47 A CA -0.276 51.603 52.037 -0.264 0.000 0.827 47 A CB 0.645 19.557 19.000 -0.148 0.000 1.136 47 A HN 0.613 nan 8.150 nan 0.000 0.493 48 F N -1.045 118.931 119.950 0.044 0.000 2.754 48 F HA 0.318 4.847 4.527 0.002 0.000 0.320 48 F C 0.529 176.324 175.800 -0.009 0.000 1.156 48 F CA -0.472 57.539 58.000 0.019 0.000 0.950 48 F CB 0.981 39.994 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 4.639 4.640 0.002 0.000 0.204 49 D C 0.221 176.537 176.300 0.026 0.000 0.976 49 D CA 1.595 55.646 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 -1.261 119.232 120.500 -0.011 0.000 2.728 50 R HA 0.381 4.723 4.340 0.002 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 1.232 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 4.650 4.120 0.002 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 1.409 33.406 31.823 0.290 0.000 0.998 51 V HN 0.504 nan 8.190 nan 0.000 0.424 52 F N 3.016 123.064 119.950 0.164 0.000 2.405 52 F HA 0.505 5.033 4.527 0.002 0.000 0.355 52 F C 0.851 176.679 175.800 0.048 0.000 1.121 52 F CA -0.491 57.556 58.000 0.079 0.000 1.112 52 F CB 0.919 39.967 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 2.407 53 Q HA 0.135 4.476 4.340 0.002 0.000 0.214 53 Q C 1.241 177.275 176.000 0.057 0.000 1.043 53 Q CA -0.261 55.408 55.803 -0.224 0.000 0.983 53 Q CB 0.683 29.124 28.738 -0.495 0.000 1.211 53 Q HN 0.686 nan 8.270 nan 0.000 0.564 54 S N 0.070 115.832 115.700 0.104 0.000 2.440 54 S HA -0.118 4.353 4.470 0.002 0.000 0.240 54 S C 1.092 175.745 174.600 0.087 0.000 1.014 54 S CA 1.204 59.504 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 0.683 116.408 115.700 0.043 0.000 2.593 55 S HA 0.159 4.630 4.470 0.002 0.000 0.236 55 S C 0.347 174.962 174.600 0.026 0.000 0.991 55 S CA -0.277 57.940 58.200 0.029 0.000 0.963 55 S CB 0.446 63.652 63.200 0.010 0.000 0.865 55 S HN 0.397 nan 8.310 nan 0.000 0.488 56 T N 3.747 118.322 114.554 0.035 0.000 2.940 56 T HA 0.168 4.520 4.350 0.002 0.000 0.309 56 T C 0.693 175.378 174.700 -0.024 0.000 1.056 56 T CA 0.012 62.117 62.100 0.007 0.000 1.137 56 T CB 0.622 69.489 68.868 -0.001 0.000 0.976 56 T HN 0.438 nan 8.240 nan 0.000 0.547 57 S N 2.960 118.636 115.700 -0.039 0.000 2.652 57 S HA 0.182 4.654 4.470 0.002 0.000 0.270 57 S C 1.260 175.817 174.600 -0.072 0.000 1.243 57 S CA -0.901 57.281 58.200 -0.031 0.000 0.999 57 S CB 0.994 64.184 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 4.175 4.340 0.002 0.000 0.202 58 Q C 1.926 177.898 176.000 -0.046 0.000 0.977 58 Q CA 1.957 57.714 55.803 -0.076 0.000 0.850 58 Q CB -0.555 28.121 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 4.169 4.350 0.002 0.000 0.193 59 E C 1.908 178.529 176.600 0.035 0.000 0.989 59 E CA 1.394 57.806 56.400 0.019 0.000 0.800 59 E CB 0.043 29.748 29.700 0.009 0.000 0.746 59 E HN 0.369 nan 8.360 nan 0.000 0.452 60 Q N -0.469 119.313 119.800 -0.030 0.000 2.079 60 Q HA -0.103 4.238 4.340 0.002 0.000 0.200 60 Q C 2.320 178.234 176.000 -0.144 0.000 0.974 60 Q CA 1.619 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 0.206 119.933 119.914 -0.312 0.000 2.343 61 V HA -0.282 3.839 4.120 0.002 0.000 0.247 61 V C 1.927 177.963 176.094 -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 30.951 31.823 -0.389 0.000 0.654 61 V HN 0.394 nan 8.190 nan 0.000 0.451 62 Y N 1.642 121.876 120.300 -0.110 0.000 2.163 62 Y HA -0.223 4.328 4.550 0.002 0.000 0.288 62 Y C 2.302 178.195 175.900 -0.012 0.000 1.136 62 Y CA 2.190 60.259 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 -0.071 118.618 118.700 -0.019 0.000 2.120 63 N HA -0.181 4.560 4.740 0.002 0.000 0.188 63 N C 1.112 176.583 175.510 -0.065 0.000 1.024 63 N CA 1.397 54.413 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 0.371 nan 8.380 nan 0.000 0.424 64 D N -0.254 120.158 120.400 0.020 0.000 2.183 64 D HA 0.036 4.677 4.640 0.002 0.000 0.205 64 D C 1.617 177.966 176.300 0.081 0.000 0.962 64 D CA 0.710 54.775 54.000 0.107 0.000 0.849 64 D CB -0.187 40.799 40.800 0.310 0.000 0.978 64 D HN 0.355 nan 8.370 nan 0.000 0.488 65 C N 0.081 119.406 119.300 0.043 0.000 2.558 65 C HA 0.471 4.932 4.460 0.002 0.000 0.288 65 C C 2.321 177.268 174.990 -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 4.494 4.320 0.002 0.000 0.201 66 A C 1.819 179.128 177.584 -0.458 0.000 1.344 66 A CA 0.567 52.409 52.037 -0.324 0.000 0.971 66 A CB -0.323 18.523 19.000 -0.256 0.000 1.035 66 A HN 0.288 nan 8.150 nan 0.000 0.480 67 K N 1.259 121.214 120.400 -0.742 0.000 2.032 67 K HA -0.214 4.108 4.320 0.002 0.000 0.218 67 K C 1.810 178.303 176.600 -0.179 0.000 1.054 67 K CA 2.435 58.436 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 -0.166 120.160 120.400 -0.124 0.000 2.097 68 K HA -0.101 4.220 4.320 0.002 0.000 0.206 68 K C 2.195 178.774 176.600 -0.036 0.000 1.049 68 K CA 1.682 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 3.904 4.170 0.002 0.000 0.245 69 I C 2.145 178.250 176.117 -0.020 0.000 1.100 69 I CA 0.990 62.281 61.300 -0.015 0.000 1.374 69 I CB -0.233 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 0.989 120.875 119.914 -0.046 0.000 2.407 70 V HA -0.290 3.831 4.120 0.002 0.000 0.248 70 V C 2.505 178.542 176.094 -0.096 0.000 1.055 70 V CA 1.875 64.144 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 0.725 121.079 120.400 -0.077 0.000 2.057 71 K HA -0.173 4.148 4.320 0.002 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 -0.650 31.831 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 4.512 4.640 0.002 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 40.795 40.800 0.188 0.000 0.961 72 D HN 0.051 nan 8.370 nan 0.000 0.460 73 V N 1.313 121.228 119.914 0.001 0.000 2.343 73 V HA -0.214 3.907 4.120 0.002 0.000 0.247 73 V C 2.614 178.641 176.094 -0.112 0.000 1.051 73 V CA 1.158 63.433 62.300 -0.042 0.000 1.036 73 V CB -0.442 31.349 31.823 -0.053 0.000 0.654 73 V HN 0.180 nan 8.190 nan 0.000 0.451 74 L N -0.404 120.712 121.223 -0.179 0.000 2.291 74 L HA -0.104 4.237 4.340 0.002 0.000 0.214 74 L C 2.365 179.132 176.870 -0.172 0.000 1.120 74 L CA 1.043 55.735 54.840 -0.246 0.000 0.799 74 L CB -0.334 41.354 42.059 -0.619 0.000 0.925 74 L HN 0.318 nan 8.230 nan 0.000 0.446 75 E N 0.076 120.174 120.200 -0.170 0.000 2.481 75 E HA 0.013 4.365 4.350 0.002 0.000 0.195 75 E C 1.358 177.690 176.600 -0.447 0.000 1.047 75 E CA 0.719 56.995 56.400 -0.207 0.000 0.867 75 E CB 0.175 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 -1.088 107.490 108.800 -0.369 0.000 2.163 76 G HA2 -0.245 3.717 3.960 0.002 0.000 0.213 76 G HA3 -0.245 3.717 3.960 0.002 0.000 0.213 76 G C -0.364 174.304 174.900 -0.386 0.000 0.991 76 G CA 0.101 44.972 45.100 -0.381 0.000 0.653 76 G HN 0.150 nan 8.290 nan 0.000 0.518 77 Y N 0.591 120.886 120.300 -0.009 0.000 2.519 77 Y HA 0.702 5.253 4.550 0.002 0.000 0.324 77 Y C 0.719 176.621 175.900 0.005 0.000 1.214 77 Y CA -1.517 56.584 58.100 0.001 0.000 1.260 77 Y CB 0.664 39.126 38.460 0.004 0.000 1.311 77 Y HN 0.046 nan 8.280 nan 0.000 0.505 78 N N -0.398 118.428 118.700 0.211 0.000 2.482 78 N HA 0.709 5.450 4.740 0.002 0.000 0.279 78 N C -0.256 175.332 175.510 0.130 0.000 1.182 78 N CA -0.352 52.782 53.050 0.139 0.000 0.969 78 N CB 1.666 40.235 38.487 0.137 0.000 1.201 78 N HN 0.860 nan 8.380 nan 0.000 0.523 79 G N -1.418 107.456 108.800 0.123 0.000 2.623 79 G HA2 0.619 4.580 3.960 0.002 0.000 0.290 79 G HA3 0.619 4.580 3.960 0.002 0.000 0.290 79 G C -1.671 173.298 174.900 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 -1.503 113.101 114.554 0.084 0.000 2.956 80 T HA 0.732 5.084 4.350 0.002 0.000 0.312 80 T C -0.888 173.791 174.700 -0.035 0.000 1.151 80 T CA -0.564 61.530 62.100 -0.009 0.000 1.024 80 T CB 1.862 70.733 68.868 0.005 0.000 1.140 80 T HN 0.585 nan 8.240 nan 0.000 0.473 81 I N 2.079 122.535 120.570 -0.189 0.000 2.534 81 I HA 0.565 4.736 4.170 0.002 0.000 0.288 81 I C -1.345 174.647 176.117 -0.209 0.000 1.077 81 I CA -0.863 60.403 61.300 -0.056 0.000 1.051 81 I CB 1.753 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 3.774 123.788 119.950 0.107 0.000 2.556 82 F HA 0.799 5.327 4.527 0.002 0.000 0.327 82 F C 0.283 176.149 175.800 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 2.146 125.143 122.820 0.295 0.000 2.310 83 A HA 0.621 4.943 4.320 0.002 0.000 0.304 83 A C -2.070 175.627 177.584 0.187 0.000 1.231 83 A CA -0.507 51.643 52.037 0.187 0.000 0.799 83 A CB 0.276 19.338 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 5.257 4.550 0.002 0.000 0.342 84 Y C 0.333 176.157 175.900 -0.126 0.000 1.021 84 Y CA 0.358 58.399 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 3.873 112.351 108.800 -0.537 0.000 2.350 85 G HA2 0.199 4.161 3.960 0.002 0.000 0.304 85 G HA3 0.199 4.161 3.960 0.002 0.000 0.304 85 G C -1.860 172.836 174.900 -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 -0.611 119.061 119.800 -0.214 0.000 2.535 86 Q HA 0.555 4.896 4.340 0.002 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 28.942 28.738 -0.106 0.000 1.273 86 Q HN 0.384 nan 8.270 nan 0.000 0.554 87 T N 1.751 116.239 114.554 -0.110 0.000 2.888 87 T HA 0.092 4.443 4.350 0.002 0.000 0.301 87 T C 0.297 174.961 174.700 -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 0.711 116.380 115.700 -0.053 0.000 2.931 88 S HA -0.226 4.245 4.470 0.002 0.000 0.271 88 S C 1.772 176.344 174.600 -0.047 0.000 1.309 88 S CA 0.950 59.126 58.200 -0.039 0.000 1.181 88 S CB -1.891 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 0.725 116.387 115.700 -0.063 0.000 2.406 89 S HA 0.368 4.840 4.470 0.002 0.000 0.228 89 S C 1.654 176.215 174.600 -0.066 0.000 1.020 89 S CA 1.278 59.432 58.200 -0.076 0.000 0.965 89 S CB 0.011 63.147 63.200 -0.105 0.000 0.798 89 S HN 2.081 nan 8.310 nan 0.000 0.488 90 G N 0.669 109.443 108.800 -0.043 0.000 2.174 90 G HA2 -0.116 3.846 3.960 0.002 0.000 0.140 90 G HA3 -0.116 3.846 3.960 0.002 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 -0.042 120.364 120.400 0.011 0.000 2.002 91 K HA -0.059 4.263 4.320 0.002 0.000 0.209 91 K C 2.510 179.132 176.600 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 -0.030 114.544 114.554 0.032 0.000 2.821 92 T HA -0.164 4.188 4.350 0.002 0.000 0.267 92 T C 1.738 176.459 174.700 0.036 0.000 1.046 92 T CA 1.551 63.667 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 4.472 4.556 0.002 0.000 0.299 93 H C 2.173 177.482 175.328 -0.032 0.000 1.097 93 H CA 2.020 58.052 56.048 -0.027 0.000 1.311 93 H CB -0.287 29.462 29.762 -0.020 0.000 1.377 93 H HN 0.188 nan 8.280 nan 0.000 0.504 94 T N 0.507 115.112 114.554 0.085 0.000 2.770 94 T HA -0.095 4.256 4.350 0.002 0.000 0.263 94 T C 1.993 176.676 174.700 -0.028 0.000 1.039 94 T CA 1.343 63.457 62.100 0.025 0.000 1.142 94 T CB -0.060 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 2.200 95 M HA 0.018 4.500 4.480 0.002 0.000 0.265 95 M C 2.134 178.379 176.300 -0.092 0.000 1.066 95 M CA 1.434 56.713 55.300 -0.035 0.000 1.127 95 M CB -0.671 31.920 32.600 -0.015 0.000 1.379 95 M HN 0.567 nan 8.290 nan 0.000 0.420 96 E N -1.908 118.225 120.200 -0.111 0.000 2.441 96 E HA 0.330 4.681 4.350 0.002 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 2.544 111.229 108.800 -0.192 0.000 2.594 97 G HA2 -0.358 3.604 3.960 0.002 0.000 0.297 97 G HA3 -0.358 3.604 3.960 0.002 0.000 0.297 97 G C -0.364 174.438 174.900 -0.163 0.000 1.273 97 G CA 0.400 45.341 45.100 -0.266 0.000 0.974 97 G HN 0.210 nan 8.290 nan 0.000 0.552 98 K N 1.144 121.451 120.400 -0.154 0.000 2.219 98 K HA 0.409 4.730 4.320 0.002 0.000 0.280 98 K C 1.746 178.264 176.600 -0.136 0.000 1.104 98 K CA -0.403 55.827 56.287 -0.094 0.000 0.925 98 K CB 0.563 33.031 32.500 -0.055 0.000 1.261 98 K HN 0.414 nan 8.250 nan 0.000 0.445 99 L N 1.525 122.641 121.223 -0.178 0.000 2.197 99 L HA -0.259 4.083 4.340 0.002 0.000 0.215 99 L C 1.084 177.643 176.870 -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 41.306 42.059 -0.426 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 4.711 4.556 0.002 0.000 0.270 100 H C 0.015 175.309 175.328 -0.058 0.000 1.095 100 H CA -0.437 55.574 56.048 -0.062 0.000 1.186 100 H CB 0.434 30.166 29.762 -0.049 0.000 1.562 100 H HN 0.047 nan 8.280 nan 0.000 0.536 101 D N 2.128 122.531 120.400 0.005 0.000 2.295 101 D HA 0.028 4.669 4.640 0.002 0.000 0.248 101 D C -1.481 174.793 176.300 -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 64.069 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 -0.344 119.828 120.200 -0.046 0.000 2.099 103 E HA 0.040 4.391 4.350 0.002 0.000 0.191 103 E C 2.275 178.839 176.600 -0.060 0.000 0.962 103 E CA 1.084 57.458 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 3.970 3.960 0.002 0.000 0.208 104 G HA3 0.009 3.970 3.960 0.002 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 0.577 120.088 119.600 -0.148 0.000 2.248 105 M HA 0.553 5.034 4.480 0.002 0.000 0.337 105 M C 0.754 176.930 176.300 -0.206 0.000 1.121 105 M CA -0.042 55.148 55.300 -0.184 0.000 1.155 105 M CB 0.694 33.185 32.600 -0.183 0.000 1.514 105 M HN -0.080 nan 8.290 nan 0.000 0.452 106 G N 1.918 110.590 108.800 -0.214 0.000 2.509 106 G HA2 0.424 4.385 3.960 0.002 0.000 0.269 106 G HA3 0.424 4.385 3.960 0.002 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 -0.186 3.985 4.170 0.002 0.000 0.243 107 I C 2.677 178.789 176.117 -0.009 0.000 1.085 107 I CA 1.103 62.437 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 0.589 121.104 120.570 -0.091 0.000 2.127 108 I HA -0.221 3.950 4.170 0.002 0.000 0.241 108 I C -0.368 175.637 176.117 -0.187 0.000 1.075 108 I CA 1.756 62.965 61.300 -0.152 0.000 1.334 108 I CB -1.833 35.998 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 -0.225 0.000 1.153 109 P CA 1.585 64.548 63.100 -0.228 0.000 0.853 109 P CB -0.102 31.450 31.700 -0.248 0.000 0.788 110 R N -0.941 119.370 120.500 -0.315 0.000 2.120 110 R HA -0.037 4.304 4.340 0.002 0.000 0.234 110 R C 2.340 178.342 176.300 -0.496 0.000 1.123 110 R CA 1.030 56.798 56.100 -0.553 0.000 0.975 110 R CB -0.827 28.872 30.300 -1.002 0.000 0.866 110 R HN 0.262 nan 8.270 nan 0.000 0.446 111 I N 0.098 120.551 120.570 -0.195 0.000 2.202 111 I HA -0.238 3.933 4.170 0.002 0.000 0.242 111 I C 2.202 178.311 176.117 -0.014 0.000 1.091 111 I CA 1.084 62.410 61.300 0.043 0.000 1.368 111 I CB -0.221 37.842 38.000 0.105 0.000 1.058 111 I HN -0.030 nan 8.210 nan 0.000 0.410 112 V N 0.631 120.531 119.914 -0.024 0.000 2.287 112 V HA -0.365 3.756 4.120 0.002 0.000 0.248 112 V C 2.490 178.649 176.094 0.109 0.000 1.053 112 V CA 2.185 64.521 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 -0.334 119.475 119.800 0.015 0.000 2.045 113 Q HA -0.294 4.047 4.340 0.002 0.000 0.206 113 Q C 1.996 178.003 176.000 0.012 0.000 0.991 113 Q CA 2.343 58.154 55.803 0.014 0.000 0.851 113 Q CB -0.191 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 -0.087 4.554 4.640 0.002 0.000 0.205 114 D C 1.849 178.126 176.300 -0.038 0.000 0.970 114 D CA 0.762 54.765 54.000 0.004 0.000 0.851 114 D CB -0.041 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 -0.119 120.384 120.570 -0.111 0.000 2.163 115 I HA -0.253 3.918 4.170 0.002 0.000 0.240 115 I C 2.041 177.912 176.117 -0.409 0.000 1.081 115 I CA 0.800 61.934 61.300 -0.277 0.000 1.353 115 I CB -0.216 37.559 38.000 -0.374 0.000 1.054 115 I HN -0.103 nan 8.210 nan 0.000 0.407 116 F N 1.393 121.158 119.950 -0.308 0.000 2.134 116 F HA -0.225 4.304 4.527 0.002 0.000 0.299 116 F C 2.406 177.642 175.800 -0.940 0.000 1.097 116 F CA 1.413 59.025 58.000 -0.647 0.000 1.264 116 F CB -0.874 37.809 39.000 -0.528 0.000 1.001 116 F HN 0.124 nan 8.300 nan 0.000 0.479 117 N N -0.696 117.839 118.700 -0.274 0.000 2.149 117 N HA -0.258 4.484 4.740 0.002 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 4.499 4.550 0.002 0.000 0.288 118 Y C 2.181 177.911 175.900 -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 3.783 4.170 0.002 0.000 0.243 119 I C 1.920 177.865 176.117 -0.287 0.000 1.080 119 I CA 1.517 62.416 61.300 -0.669 0.000 1.339 119 I CB -0.677 36.817 38.000 -0.844 0.000 1.039 119 I HN 0.239 nan 8.210 nan 0.000 0.409 120 Y N 0.687 120.910 120.300 -0.129 0.000 2.256 120 Y HA -0.173 4.378 4.550 0.002 0.000 0.288 120 Y C 2.819 178.666 175.900 -0.088 0.000 1.155 120 Y CA 0.789 58.851 58.100 -0.064 0.000 1.203 120 Y CB -1.199 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 -0.900 114.798 115.700 -0.004 0.000 2.562 121 S HA -0.018 4.453 4.470 0.002 0.000 0.221 121 S C 1.690 176.209 174.600 -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 4.670 4.480 0.002 0.000 0.238 122 M C 0.716 177.037 176.300 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 1.306 121.771 120.400 0.109 0.000 2.994 123 D HA -0.224 4.417 4.640 0.002 0.000 0.220 123 D C 1.117 177.466 176.300 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 40.302 40.800 0.099 0.000 1.067 123 D HN 0.746 nan 8.370 nan 0.000 0.399 124 E N -0.155 120.085 120.200 0.066 0.000 2.046 124 E HA 0.037 4.389 4.350 0.002 0.000 0.199 124 E C 1.161 177.779 176.600 0.029 0.000 0.948 124 E CA -0.115 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 0.371 119.081 118.700 0.017 0.000 2.254 125 N HA 0.195 4.936 4.740 0.002 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 39.494 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 4.582 4.340 0.002 0.000 0.284 126 L C 0.180 176.931 176.870 -0.198 0.000 1.065 126 L CA -0.447 54.283 54.840 -0.182 0.000 0.806 126 L CB 1.205 43.123 42.059 -0.235 0.000 1.175 126 L HN -0.099 nan 8.230 nan 0.000 0.431 127 E N 3.420 123.424 120.200 -0.327 0.000 2.114 127 E HA 0.403 4.754 4.350 0.002 0.000 0.266 127 E C -1.355 174.984 176.600 -0.435 0.000 0.896 127 E CA -0.314 55.941 56.400 -0.240 0.000 0.750 127 E CB 0.624 30.236 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 0.484 5.013 4.527 0.002 0.000 0.326 128 F C 0.364 175.913 175.800 -0.419 0.000 1.081 128 F CA -0.420 57.456 58.000 -0.207 0.000 1.041 128 F CB 1.251 40.187 39.000 -0.107 0.000 1.234 128 F HN 0.410 nan 8.300 nan 0.000 0.503 129 H N 3.024 122.240 119.070 0.245 0.000 3.224 129 H HA 0.338 4.895 4.556 0.002 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 1.357 31.256 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 4.529 4.170 0.002 0.000 0.292 130 I C 0.177 176.342 176.117 0.080 0.000 0.989 130 I CA -0.708 60.664 61.300 0.120 0.000 1.188 130 I CB 1.458 39.477 38.000 0.031 0.000 1.342 130 I HN 0.311 nan 8.210 nan 0.000 0.457 131 K N 5.244 125.583 120.400 -0.102 0.000 2.371 131 K HA 0.778 5.099 4.320 0.002 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 35.339 32.500 -0.536 0.000 1.204 131 K HN 0.480 nan 8.250 nan 0.000 0.427 132 V N -1.826 117.955 119.914 -0.222 0.000 2.960 132 V HA 0.792 4.914 4.120 0.002 0.000 0.315 132 V C -0.654 175.257 176.094 -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 1.543 116.993 115.700 -0.417 0.000 2.546 133 S HA 0.756 5.228 4.470 0.002 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 1.719 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 3.626 123.937 120.300 0.019 0.000 2.315 134 Y HA 0.624 5.176 4.550 0.003 0.000 0.324 134 Y C -1.684 174.352 175.900 0.226 0.000 1.062 134 Y CA -2.093 56.052 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 2.365 122.426 119.950 0.185 0.000 2.643 135 F HA 0.852 5.380 4.527 0.002 0.000 0.314 135 F C -1.239 174.589 175.800 0.047 0.000 1.096 135 F CA -1.288 56.743 58.000 0.051 0.000 0.953 135 F CB 1.695 40.748 39.000 0.087 0.000 1.345 135 F HN 0.364 nan 8.300 nan 0.000 0.468 136 E N 1.114 121.459 120.200 0.242 0.000 2.312 136 E HA 0.733 5.085 4.350 0.002 0.000 0.267 136 E C -1.724 175.048 176.600 0.287 0.000 0.894 136 E CA -0.997 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 2.434 123.176 120.570 0.288 0.000 2.382 137 I HA 0.318 4.489 4.170 0.002 0.000 0.286 137 I C -1.536 174.800 176.117 0.366 0.000 1.002 137 I CA -1.052 60.440 61.300 0.319 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 7.017 127.394 120.300 0.128 0.000 2.373 138 Y HA 0.473 5.025 4.550 0.002 0.000 0.336 138 Y C 0.286 176.231 175.900 0.075 0.000 0.979 138 Y CA -1.344 56.791 58.100 0.059 0.000 1.080 138 Y CB 1.211 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 5.798 126.836 121.223 -0.309 0.000 3.717 139 L HA -0.330 4.011 4.340 0.002 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 -0.423 0.000 1.865 139 L HN 0.884 nan 8.230 nan 0.000 0.922 140 D N -0.715 119.691 120.400 0.010 0.000 2.911 140 D HA -0.177 4.464 4.640 0.002 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 0.643 4.964 4.320 0.002 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 0.079 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 2.527 123.161 120.570 0.106 0.000 2.331 142 I HA 0.421 4.593 4.170 0.002 0.000 0.292 142 I C 0.046 176.234 176.117 0.117 0.000 0.998 142 I CA -0.679 60.700 61.300 0.132 0.000 1.267 142 I CB 1.393 39.418 38.000 0.042 0.000 1.386 142 I HN 0.323 nan 8.210 nan 0.000 0.476 143 R N 4.401 125.000 120.500 0.164 0.000 2.599 143 R HA 0.271 4.612 4.340 0.002 0.000 0.295 143 R C -1.028 175.358 176.300 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 31.894 30.300 0.118 0.000 1.171 143 R HN 0.518 nan 8.270 nan 0.000 0.450 144 D N 4.451 124.912 120.400 0.102 0.000 2.343 144 D HA 0.049 4.690 4.640 0.002 0.000 0.255 144 D C 0.934 177.282 176.300 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 4.282 4.340 0.002 0.000 0.223 145 L C 1.523 178.421 176.870 0.047 0.000 1.132 145 L CA 0.080 54.899 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 0.373 nan 8.230 nan 0.000 0.454 146 L N -1.045 120.240 121.223 0.105 0.000 2.585 146 L HA 0.192 4.534 4.340 0.002 0.000 0.226 146 L C 0.065 176.984 176.870 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 42.048 42.059 0.143 0.000 1.072 146 L HN 0.049 nan 8.230 nan 0.000 0.468 147 D N -1.206 119.234 120.400 0.066 0.000 2.354 147 D HA 0.080 4.722 4.640 0.002 0.000 0.230 147 D C 0.878 177.203 176.300 0.042 0.000 1.361 147 D CA -0.014 54.017 54.000 0.050 0.000 0.992 147 D CB 1.215 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 4.071 4.120 0.002 0.000 0.272 148 V C 1.619 177.729 176.094 0.027 0.000 1.181 148 V CA 1.850 64.166 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 -0.555 115.162 115.700 0.027 0.000 2.446 149 S HA 0.087 4.558 4.470 0.002 0.000 0.225 149 S C 1.108 175.723 174.600 0.026 0.000 1.016 149 S CA 0.007 58.221 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 4.528 4.320 0.002 0.000 0.249 150 K C 0.027 176.649 176.600 0.036 0.000 1.157 150 K CA 0.145 56.450 56.287 0.028 0.000 1.048 150 K CB -0.442 32.074 32.500 0.027 0.000 1.498 150 K HN 0.641 nan 8.250 nan 0.000 0.344 151 T N -1.509 113.067 114.554 0.037 0.000 2.925 151 T HA 0.228 4.579 4.350 0.002 0.000 0.285 151 T C 0.427 175.154 174.700 0.045 0.000 1.021 151 T CA -0.907 61.221 62.100 0.048 0.000 1.042 151 T CB 1.213 70.110 68.868 0.048 0.000 1.037 151 T HN 0.436 nan 8.240 nan 0.000 0.481 152 N N 0.533 119.266 118.700 0.056 0.000 2.705 152 N HA -0.145 4.596 4.740 0.002 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 4.647 4.340 0.002 0.000 0.260 153 L C 1.093 177.971 176.870 0.014 0.000 1.209 153 L CA -0.201 54.645 54.840 0.011 0.000 0.817 153 L CB 0.768 42.811 42.059 -0.028 0.000 1.106 153 L HN 0.443 nan 8.230 nan 0.000 0.479 154 S N -0.260 115.471 115.700 0.051 0.000 2.536 154 S HA 0.665 5.136 4.470 0.002 0.000 0.298 154 S C -0.642 174.000 174.600 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 65.132 63.200 0.122 0.000 1.058 154 S HN 0.225 nan 8.310 nan 0.000 0.488 155 V N 2.902 122.760 119.914 -0.093 0.000 2.546 155 V HA 0.469 4.590 4.120 0.002 0.000 0.284 155 V C -0.490 175.378 176.094 -0.376 0.000 1.050 155 V CA -0.159 62.040 62.300 -0.169 0.000 0.981 155 V CB 0.233 31.956 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 0.684 5.242 4.556 0.002 0.000 0.371 156 H C -0.976 173.927 175.328 -0.708 0.000 1.186 156 H CA -0.803 54.852 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 0.590 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 4.574 4.350 0.002 0.000 0.271 157 E C -0.524 176.171 176.600 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 0.589 nan 8.360 nan 0.000 0.402 158 D N 1.543 122.115 120.400 0.286 0.000 2.440 158 D HA 0.021 4.662 4.640 0.002 0.000 0.269 158 D C 0.987 177.365 176.300 0.130 0.000 1.249 158 D CA -0.467 53.699 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 -0.463 119.990 120.400 0.088 0.000 2.127 159 K HA -0.205 4.116 4.320 0.002 0.000 0.208 159 K C 0.658 177.284 176.600 0.044 0.000 1.047 159 K CA 1.584 57.903 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 0.023 4.764 4.740 0.002 0.000 0.286 160 N C -0.025 175.507 175.510 0.036 0.000 1.259 160 N CA 0.134 53.205 53.050 0.035 0.000 0.939 160 N CB 0.741 39.245 38.487 0.028 0.000 1.243 160 N HN 0.286 nan 8.380 nan 0.000 0.511 161 R N -1.048 119.475 120.500 0.039 0.000 4.070 161 R HA -0.209 4.132 4.340 0.002 0.000 0.439 161 R C -0.899 175.416 176.300 0.025 0.000 0.831 161 R CA 1.262 57.376 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 3.685 123.630 119.914 0.051 0.000 2.509 162 V HA 0.072 4.194 4.120 0.002 0.000 0.297 162 V C -1.456 174.704 176.094 0.111 0.000 1.014 162 V CA -0.132 62.208 62.300 0.067 0.000 1.127 162 V CB 0.543 32.416 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 -1.315 176.069 177.300 0.139 0.000 1.246 163 P CA -0.052 63.052 63.100 0.005 0.000 0.795 163 P CB 0.946 32.605 31.700 -0.067 0.000 1.006 164 Y N -2.892 117.425 120.300 0.028 0.000 2.662 164 Y HA 0.458 5.009 4.550 0.002 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 3.197 123.173 119.914 0.103 0.000 2.353 165 V HA 0.244 4.365 4.120 0.002 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 4.458 124.942 120.400 0.140 0.000 2.437 166 K HA 0.253 4.574 4.320 0.002 0.000 0.277 166 K C 1.173 177.794 176.600 0.034 0.000 1.073 166 K CA 1.320 57.682 56.287 0.125 0.000 1.105 166 K CB -0.438 31.976 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 3.664 3.960 0.002 0.000 0.254 167 G HA3 -0.297 3.664 3.960 0.002 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 2.132 121.421 119.300 -0.019 0.000 2.514 168 C HA 0.626 5.087 4.460 0.002 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 27.030 27.740 -0.105 0.000 2.541 168 C HN 0.568 nan 8.230 nan 0.000 0.569 169 T N 5.896 120.461 114.554 0.018 0.000 2.905 169 T HA 0.076 4.428 4.350 0.002 0.000 0.299 169 T C -0.223 174.474 174.700 -0.005 0.000 1.024 169 T CA 0.710 62.822 62.100 0.019 0.000 1.151 169 T CB 0.046 68.945 68.868 0.050 0.000 0.987 169 T HN 0.745 nan 8.240 nan 0.000 0.535 170 E N 2.285 122.456 120.200 -0.048 0.000 2.220 170 E HA 0.329 4.680 4.350 0.002 0.000 0.256 170 E C -0.319 176.192 176.600 -0.148 0.000 0.881 170 E CA -0.594 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 3.350 123.774 120.500 -0.128 0.000 2.387 171 R HA 0.324 4.665 4.340 0.002 0.000 0.314 171 R C -1.012 175.256 176.300 -0.053 0.000 0.958 171 R CA -0.634 55.447 56.100 -0.032 0.000 0.846 171 R CB 0.724 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 4.799 124.780 119.950 0.053 0.000 2.471 172 F HA 0.117 4.645 4.527 0.002 0.000 0.365 172 F C 0.607 176.474 175.800 0.112 0.000 1.095 172 F CA -0.166 57.883 58.000 0.080 0.000 1.174 172 F CB 0.965 40.012 39.000 0.078 0.000 1.105 172 F HN 0.163 nan 8.300 nan 0.000 0.535 173 V N 0.556 120.655 119.914 0.308 0.000 2.732 173 V HA 0.460 4.582 4.120 0.002 0.000 0.310 173 V C -0.279 176.036 176.094 0.368 0.000 1.053 173 V CA -0.872 61.602 62.300 0.289 0.000 0.957 173 V CB 1.436 33.426 31.823 0.278 0.000 1.018 173 V HN 0.914 nan 8.190 nan 0.000 0.452 174 C N 1.891 121.351 119.300 0.267 0.000 3.642 174 C HA 0.635 5.096 4.460 0.002 0.000 0.305 174 C C 0.824 175.784 174.990 -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 26.543 27.740 0.176 0.000 2.639 174 C HN 1.172 nan 8.230 nan 0.000 0.672 175 S N -1.164 114.255 115.700 -0.469 0.000 2.567 175 S HA 0.418 4.890 4.470 0.002 0.000 0.270 175 S C -2.919 171.131 174.600 -0.917 0.000 1.152 175 S CA -0.618 56.970 58.200 -1.019 0.000 0.835 175 S CB 1.328 64.306 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 31.542 31.700 -0.145 0.000 0.789 177 D N -0.576 119.753 120.400 -0.117 0.000 2.149 177 D HA -0.165 4.476 4.640 0.002 0.000 0.198 177 D C 1.864 178.161 176.300 -0.004 0.000 0.990 177 D CA 1.090 55.075 54.000 -0.025 0.000 0.839 177 D CB -0.502 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 0.109 120.289 120.200 -0.032 0.000 2.077 178 E HA -0.104 4.247 4.350 0.002 0.000 0.193 178 E C 2.271 178.913 176.600 0.070 0.000 0.989 178 E CA 0.554 56.970 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 1.203 121.160 119.914 0.072 0.000 2.358 179 V HA -0.262 3.859 4.120 0.002 0.000 0.246 179 V C 2.281 178.388 176.094 0.022 0.000 1.047 179 V CA 1.315 63.685 62.300 0.116 0.000 1.035 179 V CB -0.337 31.583 31.823 0.161 0.000 0.658 179 V HN 0.327 nan 8.190 nan 0.000 0.452 180 M N -0.239 119.351 119.600 -0.018 0.000 2.213 180 M HA -0.127 4.354 4.480 0.002 0.000 0.263 180 M C 1.916 178.238 176.300 0.037 0.000 1.062 180 M CA 1.442 56.708 55.300 -0.056 0.000 1.105 180 M CB -1.335 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 0.029 120.475 120.400 0.078 0.000 2.117 181 D HA -0.094 4.547 4.640 0.002 0.000 0.197 181 D C 1.956 178.317 176.300 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 1.248 115.870 114.554 0.114 0.000 2.708 182 T HA -0.076 4.276 4.350 0.002 0.000 0.266 182 T C 2.225 177.047 174.700 0.204 0.000 1.037 182 T CA 0.589 62.795 62.100 0.176 0.000 1.146 182 T CB -0.192 68.812 68.868 0.226 0.000 0.865 182 T HN 0.162 nan 8.240 nan 0.000 0.435 183 I N 1.311 121.914 120.570 0.054 0.000 2.226 183 I HA -0.181 3.991 4.170 0.002 0.000 0.245 183 I C 2.318 178.522 176.117 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 37.345 38.000 -0.380 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 -0.218 4.424 4.640 0.002 0.000 0.199 184 D C 2.010 178.397 176.300 0.145 0.000 0.984 184 D CA 1.177 55.249 54.000 0.120 0.000 0.834 184 D CB -0.140 40.726 40.800 0.110 0.000 0.955 184 D HN 0.461 nan 8.370 nan 0.000 0.465 185 E N 0.573 120.867 120.200 0.156 0.000 2.047 185 E HA -0.119 4.232 4.350 0.002 0.000 0.191 185 E C 2.169 178.871 176.600 0.170 0.000 0.987 185 E CA 1.118 57.606 56.400 0.146 0.000 0.799 185 E CB -0.190 29.594 29.700 0.140 0.000 0.752 185 E HN 0.198 nan 8.360 nan 0.000 0.449 186 G N 1.279 110.241 108.800 0.270 0.000 2.440 186 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 186 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 186 G C 1.546 176.492 174.900 0.076 0.000 1.154 186 G CA 1.071 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 0.835 121.349 120.400 0.191 0.000 2.147 187 K HA -0.067 4.254 4.320 0.002 0.000 0.205 187 K C 2.955 179.657 176.600 0.170 0.000 1.049 187 K CA 1.486 57.853 56.287 0.134 0.000 0.936 187 K CB -0.056 32.541 32.500 0.162 0.000 0.722 187 K HN 0.484 nan 8.250 nan 0.000 0.446 188 S N 0.734 116.541 115.700 0.179 0.000 2.377 188 S HA -0.072 4.400 4.470 0.002 0.000 0.223 188 S C 1.658 176.381 174.600 0.205 0.000 1.030 188 S CA 0.935 59.263 58.200 0.213 0.000 0.970 188 S CB -0.461 62.798 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 4.700 4.740 0.002 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 0.386 120.871 120.500 -0.024 0.000 2.159 190 R HA -0.141 4.201 4.340 0.002 0.000 0.237 190 R C 1.076 177.236 176.300 -0.234 0.000 1.131 190 R CA 1.353 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 0.462 nan 8.270 nan 0.000 0.453 191 H N -1.366 117.647 119.070 -0.096 0.000 2.547 191 H HA 0.062 4.619 4.556 0.002 0.000 0.272 191 H C 0.158 175.416 175.328 -0.116 0.000 0.989 191 H CA 0.211 56.194 56.048 -0.109 0.000 1.214 191 H CB 0.270 29.995 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 0.120 4.241 4.120 0.002 0.000 0.292 192 V C 1.062 177.117 176.094 -0.066 0.000 1.016 192 V CA 0.533 62.823 62.300 -0.016 0.000 1.097 192 V CB -0.101 31.719 31.823 -0.005 0.000 0.947 192 V HN 0.671 nan 8.190 nan 0.000 0.479 193 A N 4.042 126.833 122.820 -0.048 0.000 2.887 193 A HA -0.122 4.200 4.320 0.002 0.000 0.257 193 A C 0.105 177.629 177.584 -0.101 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 0.500 120.331 119.914 -0.139 0.000 2.378 194 V HA 0.401 4.522 4.120 0.002 0.000 0.288 194 V C 1.417 177.455 176.094 -0.093 0.000 1.016 194 V CA 0.360 62.535 62.300 -0.208 0.000 0.840 194 V CB 1.393 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 2.726 117.248 114.554 -0.054 0.000 2.770 195 T HA -0.041 4.311 4.350 0.002 0.000 0.263 195 T C 0.978 175.674 174.700 -0.007 0.000 1.039 195 T CA 1.157 63.247 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 0.548 119.241 118.700 -0.011 0.000 2.564 196 N HA 0.248 4.990 4.740 0.002 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 3.877 123.474 119.600 -0.004 0.000 2.319 197 M HA 0.051 4.532 4.480 0.002 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 32.395 32.600 -0.039 0.000 1.395 197 M HN 0.546 nan 8.290 nan 0.000 0.435 198 N N -0.509 118.190 118.700 -0.001 0.000 2.039 198 N HA -0.191 4.551 4.740 0.002 0.000 0.193 198 N C 1.721 177.219 175.510 -0.021 0.000 1.044 198 N CA 1.339 54.383 53.050 -0.009 0.000 0.847 198 N CB -0.367 38.120 38.487 -0.000 0.000 1.030 198 N HN 0.351 nan 8.380 nan 0.000 0.422 199 E N 0.954 121.150 120.200 -0.007 0.000 2.070 199 E HA -0.277 4.074 4.350 0.002 0.000 0.197 199 E C 1.903 178.480 176.600 -0.038 0.000 1.004 199 E CA 1.486 57.882 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 -0.103 118.871 119.070 -0.160 0.000 2.353 200 H HA -0.008 4.549 4.556 0.002 0.000 0.300 200 H C 2.292 177.459 175.328 -0.267 0.000 1.090 200 H CA 2.245 58.108 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 -0.673 114.930 115.700 -0.162 0.000 2.368 201 S HA -0.181 4.290 4.470 0.002 0.000 0.224 201 S C 2.341 176.826 174.600 -0.193 0.000 1.029 201 S CA 1.162 59.256 58.200 -0.177 0.000 0.988 201 S CB -0.373 62.774 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 0.037 4.509 4.470 0.002 0.000 0.231 202 S C 1.528 176.025 174.600 -0.173 0.000 1.014 202 S CA 0.487 58.604 58.200 -0.138 0.000 0.965 202 S CB -0.231 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 1.418 121.810 120.500 -0.181 0.000 2.334 203 R HA 0.266 4.608 4.340 0.002 0.000 0.216 203 R C 0.223 176.412 176.300 -0.185 0.000 0.905 203 R CA 0.389 56.412 56.100 -0.128 0.000 1.064 203 R CB 0.402 30.736 30.300 0.057 0.000 1.046 203 R HN 0.604 nan 8.270 nan 0.000 0.508 204 S N -0.653 114.836 115.700 -0.352 0.000 2.677 204 S HA 0.443 4.914 4.470 0.002 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 1.431 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 -0.078 118.985 119.070 -0.011 0.000 2.481 205 H HA 0.654 5.211 4.556 0.002 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 1.475 31.270 29.762 0.055 0.000 1.445 205 H HN 0.524 nan 8.280 nan 0.000 0.488 206 S N 3.080 118.843 115.700 0.105 0.000 2.462 206 S HA 0.487 4.959 4.470 0.002 0.000 0.294 206 S C -0.129 174.519 174.600 0.080 0.000 1.144 206 S CA -0.684 57.567 58.200 0.085 0.000 1.088 206 S CB 0.334 63.618 63.200 0.140 0.000 1.009 206 S HN 0.440 nan 8.310 nan 0.000 0.484 207 I N 3.426 123.971 120.570 -0.041 0.000 2.439 207 I HA 0.372 4.543 4.170 0.002 0.000 0.285 207 I C -1.241 174.825 176.117 -0.085 0.000 1.021 207 I CA -0.472 60.709 61.300 -0.198 0.000 1.091 207 I CB 1.277 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 5.052 4.527 0.002 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 0.242 nan 8.300 nan 0.000 0.461 209 L N 8.246 129.068 121.223 -0.669 0.000 2.322 209 L HA 0.585 4.926 4.340 0.002 0.000 0.281 209 L C -1.319 175.177 176.870 -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 43.146 42.059 -0.606 0.000 1.247 209 L HN 0.607 nan 8.230 nan 0.000 0.421 210 I N 5.516 125.846 120.570 -0.400 0.000 2.411 210 I HA 0.300 4.472 4.170 0.002 0.000 0.284 210 I C -0.052 175.931 176.117 -0.224 0.000 1.012 210 I CA -0.331 60.821 61.300 -0.245 0.000 1.119 210 I CB 1.615 39.566 38.000 -0.082 0.000 1.261 210 I HN 0.623 nan 8.210 nan 0.000 0.448 211 N N 6.274 124.851 118.700 -0.205 0.000 2.437 211 N HA 0.410 5.151 4.740 0.002 0.000 0.259 211 N C -1.342 174.114 175.510 -0.089 0.000 0.983 211 N CA -0.413 52.546 53.050 -0.152 0.000 0.937 211 N CB 1.542 39.933 38.487 -0.161 0.000 1.122 211 N HN 0.264 nan 8.380 nan 0.000 0.499 212 V N 4.311 124.187 119.914 -0.063 0.000 2.313 212 V HA 0.306 4.427 4.120 0.002 0.000 0.278 212 V C -0.126 175.984 176.094 0.026 0.000 1.017 212 V CA -0.535 61.756 62.300 -0.014 0.000 0.823 212 V CB 0.928 32.725 31.823 -0.043 0.000 1.010 212 V HN 0.626 nan 8.190 nan 0.000 0.443 213 K N 4.674 125.120 120.400 0.076 0.000 2.203 213 K HA 0.773 5.094 4.320 0.002 0.000 0.251 213 K C -0.649 175.961 176.600 0.017 0.000 0.944 213 K CA -0.743 55.577 56.287 0.055 0.000 0.829 213 K CB 2.095 34.652 32.500 0.095 0.000 1.125 213 K HN 0.838 nan 8.250 nan 0.000 0.430 214 Q N 1.045 120.779 119.800 -0.110 0.000 2.391 214 Q HA 0.386 4.727 4.340 0.002 0.000 0.279 214 Q C -1.495 174.350 176.000 -0.257 0.000 1.028 214 Q CA -1.077 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 2.414 122.443 120.200 -0.284 0.000 2.274 215 E HA 0.180 4.531 4.350 0.002 0.000 0.269 215 E C -1.456 175.039 176.600 -0.175 0.000 0.891 215 E CA -0.536 55.765 56.400 -0.165 0.000 0.784 215 E CB 1.750 31.404 29.700 -0.078 0.000 1.225 215 E HN 0.733 nan 8.360 nan 0.000 0.412 216 N N 3.318 121.939 118.700 -0.133 0.000 2.402 216 N HA -0.002 4.739 4.740 0.002 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 1.005 39.449 38.487 -0.071 0.000 1.147 216 N HN 0.590 nan 8.380 nan 0.000 0.495 217 T N 1.431 115.952 114.554 -0.055 0.000 2.760 217 T HA -0.223 4.129 4.350 0.002 0.000 0.269 217 T C 1.285 175.971 174.700 -0.023 0.000 1.047 217 T CA 1.256 63.336 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 0.710 120.496 119.800 -0.023 0.000 2.084 218 Q HA 0.090 4.431 4.340 0.002 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 1.339 115.881 114.554 -0.020 0.000 2.788 219 T HA -0.134 4.217 4.350 0.002 0.000 0.268 219 T C 0.451 175.138 174.700 -0.021 0.000 1.044 219 T CA 1.340 63.429 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 -0.172 4.180 4.350 0.002 0.000 0.363 220 E C -0.056 176.525 176.600 -0.033 0.000 0.616 220 E CA 0.569 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 1.868 121.647 119.800 -0.035 0.000 2.255 221 Q HA 0.146 4.488 4.340 0.002 0.000 0.280 221 Q C -0.220 175.747 176.000 -0.055 0.000 1.068 221 Q CA 1.033 56.813 55.803 -0.038 0.000 0.911 221 Q CB 0.612 29.329 28.738 -0.034 0.000 1.157 221 Q HN 0.080 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 0.619 4.940 4.320 0.002 0.000 0.255 222 K C -0.626 175.933 176.600 -0.068 0.000 0.988 222 K CA -0.579 55.672 56.287 -0.060 0.000 0.915 222 K CB 0.999 33.476 32.500 -0.039 0.000 1.043 222 K HN 0.459 nan 8.250 nan 0.000 0.457 223 L N 0.431 121.606 121.223 -0.081 0.000 2.434 223 L HA 0.390 4.732 4.340 0.002 0.000 0.260 223 L C -0.977 175.852 176.870 -0.069 0.000 0.983 223 L CA -0.700 54.086 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 0.585 nan 8.230 nan 0.000 0.410 224 S N 0.738 116.398 115.700 -0.065 0.000 2.614 224 S HA 0.852 5.324 4.470 0.002 0.000 0.275 224 S C -0.925 173.647 174.600 -0.045 0.000 1.161 224 S CA -0.290 57.886 58.200 -0.041 0.000 0.969 224 S CB 1.786 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 4.616 3.960 0.002 0.000 0.301 225 G HA3 0.655 4.616 3.960 0.002 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 -0.032 0.000 0.971 225 G HN 0.634 nan 8.290 nan 0.000 0.488 226 K N 0.966 121.351 120.400 -0.024 0.000 2.345 226 K HA 0.565 4.886 4.320 0.002 0.000 0.255 226 K C -1.123 175.440 176.600 -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 4.311 125.443 121.223 -0.151 0.000 2.343 227 L HA 0.434 4.775 4.340 0.002 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 4.927 4.550 0.002 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 1.349 39.743 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 4.830 4.340 0.002 0.000 0.287 229 L C -0.640 176.215 176.870 -0.026 0.000 1.023 229 L CA -0.877 53.958 54.840 -0.009 0.000 0.819 229 L CB 0.928 43.016 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 4.487 4.120 0.002 0.000 0.294 230 V C -0.392 175.737 176.094 0.058 0.000 1.022 230 V CA -0.706 61.562 62.300 -0.053 0.000 0.850 230 V CB 2.308 34.035 31.823 -0.159 0.000 0.992 230 V HN 0.611 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 5.067 4.640 0.002 0.000 0.226 231 D C -0.045 176.318 176.300 0.105 0.000 1.089 231 D CA -0.167 53.883 54.000 0.084 0.000 0.883 231 D CB 0.771 41.603 40.800 0.054 0.000 1.029 231 D HN 0.399 nan 8.370 nan 0.000 0.517 232 L N 1.637 122.945 121.223 0.143 0.000 2.476 232 L HA 0.405 4.746 4.340 0.002 0.000 0.255 232 L C 1.299 178.123 176.870 -0.076 0.000 1.218 232 L CA -0.793 54.156 54.840 0.181 0.000 0.819 232 L CB 0.358 42.539 42.059 0.203 0.000 1.119 232 L HN 0.342 nan 8.230 nan 0.000 0.485 233 A N 0.498 123.141 122.820 -0.295 0.000 2.346 233 A HA 0.469 4.791 4.320 0.002 0.000 0.252 233 A C 0.522 177.928 177.584 -0.298 0.000 1.089 233 A CA 0.082 51.864 52.037 -0.426 0.000 0.797 233 A CB -0.063 18.534 19.000 -0.672 0.000 1.047 233 A HN 0.789 nan 8.150 nan 0.000 0.494 234 G N -0.232 108.416 108.800 -0.253 0.000 2.380 234 G HA2 0.351 4.313 3.960 0.002 0.000 0.242 234 G HA3 0.351 4.313 3.960 0.002 0.000 0.242 234 G C 0.942 175.674 174.900 -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 0.691 116.157 115.700 -0.391 0.000 2.603 235 S HA -0.007 4.464 4.470 0.002 0.000 0.220 235 S C 0.823 175.315 174.600 -0.179 0.000 0.967 235 S CA 0.307 58.279 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 4.536 4.350 0.002 0.000 0.274 236 E C 0.545 177.107 176.600 -0.063 0.000 1.061 236 E CA -0.587 55.762 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 2.005 122.378 120.400 -0.045 0.000 2.155 237 K HA 0.005 4.327 4.320 0.002 0.000 0.203 237 K C 1.177 177.763 176.600 -0.023 0.000 1.052 237 K CA 0.144 56.413 56.287 -0.031 0.000 0.948 237 K CB -0.171 32.319 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 4.018 4.120 0.002 0.000 0.306 238 V C -0.022 176.060 176.094 -0.019 0.000 1.107 238 V CA 1.032 63.320 62.300 -0.021 0.000 1.195 238 V CB 0.556 32.362 31.823 -0.028 0.000 0.993 238 V HN 0.772 nan 8.190 nan 0.000 0.493 239 S N 1.690 117.382 115.700 -0.013 0.000 3.695 239 S HA -0.182 4.289 4.470 0.002 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 4.551 4.320 0.002 0.000 0.288 240 K C 0.619 177.223 176.600 0.006 0.000 1.072 240 K CA 0.366 56.655 56.287 0.002 0.000 0.960 240 K CB 0.109 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 5.080 4.350 0.002 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 1.723 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 0.214 109.022 108.800 0.012 0.000 2.366 242 G HA2 0.470 4.432 3.960 0.002 0.000 0.190 242 G HA3 0.470 4.432 3.960 0.002 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 -0.195 122.632 122.820 0.012 0.000 2.260 243 A HA 0.846 5.168 4.320 0.002 0.000 0.308 243 A C 0.159 177.748 177.584 0.008 0.000 1.254 243 A CA 0.581 52.624 52.037 0.010 0.000 0.874 243 A CB 1.245 20.252 19.000 0.011 0.000 1.153 243 A HN 0.967 nan 8.150 nan 0.000 0.527 244 E N 1.016 121.220 120.200 0.007 0.000 1.249 244 E HA 0.180 4.532 4.350 0.002 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 4.318 3.960 0.002 0.000 0.293 245 G HA3 0.357 4.318 3.960 0.002 0.000 0.293 245 G C 0.904 175.807 174.900 0.004 0.000 0.982 245 G CA 0.834 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 3.078 125.901 122.820 0.005 0.000 1.877 246 A HA -0.197 4.124 4.320 0.002 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 -0.786 18.218 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 0.426 4.547 4.120 0.002 0.000 0.366 247 V C -0.288 175.808 176.094 0.003 0.000 1.313 247 V CA 0.256 62.559 62.300 0.004 0.000 1.302 247 V CB -0.117 31.709 31.823 0.004 0.000 1.260 247 V HN 0.487 nan 8.190 nan 0.000 0.484 248 L N 1.773 122.998 121.223 0.003 0.000 2.491 248 L HA 0.560 4.901 4.340 0.002 0.000 0.260 248 L C -1.583 175.289 176.870 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 0.470 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 0.638 5.280 4.640 0.002 0.000 0.229 249 D C -0.104 176.196 176.300 -0.000 0.000 1.229 249 D CA 0.008 54.008 54.000 0.001 0.000 0.807 249 D CB 1.740 42.541 40.800 0.002 0.000 1.514 249 D HN 0.387 nan 8.370 nan 0.000 0.444 250 E N 1.209 121.408 120.200 -0.001 0.000 2.621 250 E HA 0.179 4.530 4.350 0.002 0.000 0.091 250 E C -1.469 175.129 176.600 -0.002 0.000 0.774 250 E CA -0.396 56.002 56.400 -0.002 0.000 1.489 250 E CB -0.819 28.880 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 5.008 4.320 0.002 0.000 0.316 251 A C -0.220 177.362 177.584 -0.002 0.000 1.359 251 A CA -0.017 52.019 52.037 -0.002 0.000 0.956 251 A CB 0.248 19.248 19.000 -0.001 0.000 1.155 251 A HN 0.226 nan 8.150 nan 0.000 0.544 252 K N 2.913 123.312 120.400 -0.003 0.000 2.609 252 K HA 0.187 4.508 4.320 0.002 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 2.595 121.294 118.700 -0.001 0.000 2.478 253 N HA 0.443 5.184 4.740 0.002 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 0.523 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 4.168 4.170 0.002 0.000 0.285 254 I C 1.206 177.341 176.117 0.030 0.000 1.085 254 I CA -0.389 60.927 61.300 0.026 0.000 1.403 254 I CB 0.359 38.390 38.000 0.051 0.000 1.409 254 I HN 0.398 nan 8.210 nan 0.000 0.557 255 N N 5.927 124.644 118.700 0.029 0.000 2.357 255 N HA -0.126 4.615 4.740 0.002 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 4.146 4.320 0.002 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 0.794 116.517 115.700 0.040 0.000 2.387 257 S HA -0.003 4.468 4.470 0.002 0.000 0.226 257 S C 1.799 176.412 174.600 0.021 0.000 1.026 257 S CA 0.793 58.968 58.200 -0.041 0.000 0.972 257 S CB -0.094 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 1.719 122.999 121.223 0.095 0.000 2.056 258 L HA -0.108 4.233 4.340 0.002 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 0.180 115.956 115.700 0.127 0.000 2.383 259 S HA -0.133 4.338 4.470 0.002 0.000 0.227 259 S C 2.168 176.819 174.600 0.084 0.000 1.026 259 S CA 0.803 59.073 58.200 0.117 0.000 0.981 259 S CB -0.414 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 1.613 124.468 122.820 0.058 0.000 1.930 260 A HA 0.126 4.447 4.320 0.002 0.000 0.217 260 A C 2.214 179.811 177.584 0.022 0.000 1.175 260 A CA 1.444 53.498 52.037 0.028 0.000 0.627 260 A CB -0.801 18.211 19.000 0.020 0.000 0.815 260 A HN 0.507 nan 8.150 nan 0.000 0.443 261 L N 0.042 121.299 121.223 0.057 0.000 2.056 261 L HA 0.039 4.381 4.340 0.002 0.000 0.207 261 L C 2.391 179.284 176.870 0.038 0.000 1.078 261 L CA 2.115 56.982 54.840 0.044 0.000 0.749 261 L CB -1.075 41.023 42.059 0.064 0.000 0.901 261 L HN 0.299 nan 8.230 nan 0.000 0.433 262 G N -0.557 108.330 108.800 0.145 0.000 2.459 262 G HA2 -0.324 3.638 3.960 0.002 0.000 0.217 262 G HA3 -0.324 3.638 3.960 0.002 0.000 0.217 262 G C 1.484 176.317 174.900 -0.113 0.000 1.183 262 G CA 0.841 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 0.294 118.962 118.700 -0.053 0.000 2.166 263 N HA -0.096 4.645 4.740 0.002 0.000 0.186 263 N C 2.326 177.764 175.510 -0.120 0.000 1.019 263 N CA 1.098 54.104 53.050 -0.073 0.000 0.856 263 N CB -0.283 38.181 38.487 -0.038 0.000 0.993 263 N HN 0.199 nan 8.380 nan 0.000 0.426 264 V N 1.582 121.411 119.914 -0.142 0.000 2.358 264 V HA -0.139 3.982 4.120 0.002 0.000 0.246 264 V C 2.256 178.232 176.094 -0.197 0.000 1.047 264 V CA 1.079 63.245 62.300 -0.223 0.000 1.035 264 V CB -0.264 31.426 31.823 -0.222 0.000 0.658 264 V HN 0.192 nan 8.190 nan 0.000 0.452 265 I N -0.298 120.161 120.570 -0.184 0.000 2.252 265 I HA -0.189 3.982 4.170 0.002 0.000 0.245 265 I C 2.561 178.569 176.117 -0.183 0.000 1.102 265 I CA 1.454 62.636 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 0.799 116.385 115.700 -0.190 0.000 2.368 266 S HA -0.181 4.290 4.470 0.002 0.000 0.225 266 S C 2.273 176.807 174.600 -0.110 0.000 1.030 266 S CA 1.370 59.481 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 1.376 124.129 122.820 -0.111 0.000 1.902 267 A HA -0.029 4.293 4.320 0.002 0.000 0.217 267 A C 2.134 179.667 177.584 -0.085 0.000 1.181 267 A CA 1.222 53.206 52.037 -0.089 0.000 0.623 267 A CB -0.729 18.206 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 4.181 4.340 0.002 0.000 0.207 268 L C 3.078 179.914 176.870 -0.058 0.000 1.078 268 L CA 0.984 55.781 54.840 -0.073 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 -0.100 122.676 122.820 -0.073 0.000 1.972 269 A HA -0.210 4.111 4.320 0.002 0.000 0.219 269 A C 2.039 179.591 177.584 -0.053 0.000 1.169 269 A CA 1.557 53.555 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 -1.328 118.841 120.200 -0.053 0.000 2.511 270 E HA 0.230 4.581 4.350 0.002 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 3.636 3.960 0.002 0.000 0.251 271 G HA3 -0.326 3.636 3.960 0.002 0.000 0.251 271 G C 0.306 175.201 174.900 -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 4.913 4.470 0.002 0.000 0.283 272 S C 2.046 176.662 174.600 0.026 0.000 1.320 272 S CA 1.002 59.210 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 2.647 117.232 114.554 0.051 0.000 3.023 273 T HA -0.001 4.351 4.350 0.002 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 2.029 122.318 120.300 -0.018 0.000 2.331 274 Y HA 0.567 5.118 4.550 0.002 0.000 0.338 274 Y C -1.189 174.669 175.900 -0.071 0.000 0.976 274 Y CA -1.826 56.262 58.100 -0.021 0.000 1.137 274 Y CB 1.303 39.752 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 4.487 4.120 0.002 0.000 0.295 275 V C -2.030 173.590 176.094 -0.790 0.000 1.029 275 V CA -1.902 60.065 62.300 -0.555 0.000 0.874 275 V CB 1.775 33.176 31.823 -0.703 0.000 0.985 275 V HN 0.744 nan 8.190 nan 0.000 0.438 276 P HA 0.085 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 1.142 121.357 120.300 -0.143 0.000 2.207 277 Y HA -0.225 4.326 4.550 0.002 0.000 0.287 277 Y C 2.957 178.819 175.900 -0.064 0.000 1.156 277 Y CA 2.068 60.112 58.100 -0.094 0.000 1.182 277 Y CB -1.517 36.877 38.460 -0.109 0.000 0.979 277 Y HN 0.157 nan 8.280 nan 0.000 0.521 278 R N 0.677 121.231 120.500 0.091 0.000 2.341 278 R HA -0.101 4.240 4.340 0.002 0.000 0.213 278 R C 1.328 177.649 176.300 0.035 0.000 1.082 278 R CA 1.619 57.749 56.100 0.050 0.000 1.017 278 R CB -1.482 28.846 30.300 0.045 0.000 0.860 278 R HN 0.337 nan 8.270 nan 0.000 0.473 279 D N 0.173 120.592 120.400 0.032 0.000 2.351 279 D HA -0.052 4.590 4.640 0.002 0.000 0.216 279 D C 0.459 176.770 176.300 0.017 0.000 0.968 279 D CA 1.650 55.663 54.000 0.022 0.000 0.899 279 D CB 0.142 40.950 40.800 0.014 0.000 0.907 279 D HN 0.653 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 4.787 4.470 0.002 0.000 0.270 280 S C 0.405 175.011 174.600 0.009 0.000 1.152 280 S CA -0.984 57.222 58.200 0.010 0.000 0.835 280 S CB 1.881 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 0.369 120.771 120.400 0.002 0.000 2.057 281 K HA -0.089 4.233 4.320 0.002 0.000 0.207 281 K C 2.052 178.661 176.600 0.016 0.000 1.049 281 K CA 1.702 57.989 56.287 -0.000 0.000 0.931 281 K CB -0.335 32.170 32.500 0.008 0.000 0.714 281 K HN 0.669 nan 8.250 nan 0.000 0.440 282 M N 1.148 120.761 119.600 0.022 0.000 2.065 282 M HA -0.205 4.276 4.480 0.002 0.000 0.259 282 M C 2.142 178.466 176.300 0.039 0.000 1.071 282 M CA 2.445 57.765 55.300 0.034 0.000 1.109 282 M CB -0.436 32.148 32.600 -0.027 0.000 1.313 282 M HN 0.246 nan 8.290 nan 0.000 0.408 283 T N -1.759 112.830 114.554 0.058 0.000 2.915 283 T HA -0.115 4.236 4.350 0.002 0.000 0.269 283 T C 1.789 176.556 174.700 0.112 0.000 1.071 283 T CA 1.183 63.359 62.100 0.126 0.000 1.132 283 T CB -0.510 68.442 68.868 0.141 0.000 0.878 283 T HN 0.489 nan 8.240 nan 0.000 0.479 284 R N 0.434 120.957 120.500 0.039 0.000 2.073 284 R HA 0.201 4.543 4.340 0.002 0.000 0.229 284 R C 2.488 178.730 176.300 -0.097 0.000 1.120 284 R CA 1.335 57.418 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 0.798 121.323 120.570 -0.075 0.000 2.252 285 I HA -0.265 3.906 4.170 0.002 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 0.455 121.523 121.223 -0.259 0.000 2.551 286 L HA -0.118 4.223 4.340 0.002 0.000 0.228 286 L C 2.468 179.202 176.870 -0.227 0.000 1.153 286 L CA 0.414 55.046 54.840 -0.346 0.000 0.851 286 L CB -0.573 41.389 42.059 -0.161 0.000 0.959 286 L HN 0.367 nan 8.230 nan 0.000 0.451 287 Q N 1.337 120.951 119.800 -0.310 0.000 2.173 287 Q HA -0.280 4.062 4.340 0.002 0.000 0.208 287 Q C 1.436 177.171 176.000 -0.440 0.000 0.989 287 Q CA 2.320 57.723 55.803 -0.666 0.000 0.872 287 Q CB -0.014 28.260 28.738 -0.774 0.000 0.909 287 Q HN 0.649 nan 8.270 nan 0.000 0.420 288 D N -1.650 118.623 120.400 -0.212 0.000 2.328 288 D HA 0.001 4.642 4.640 0.002 0.000 0.226 288 D C 0.473 176.775 176.300 0.003 0.000 1.066 288 D CA 0.400 54.348 54.000 -0.087 0.000 0.861 288 D CB 0.405 41.194 40.800 -0.019 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 4.668 4.470 0.002 0.000 0.255 289 S C -0.242 174.415 174.600 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 2.057 123.333 121.223 0.089 0.000 2.372 290 L HA 0.795 5.136 4.340 0.002 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 4.327 3.960 0.002 0.000 0.463 291 G HA3 0.365 4.327 3.960 0.002 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 3.804 3.960 0.002 0.000 0.278 292 G HA3 -0.157 3.804 3.960 0.002 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 5.189 4.740 0.002 0.000 0.264 293 N C -0.546 174.924 175.510 -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 38.880 38.487 -0.062 0.000 1.196 293 N HN 0.697 nan 8.380 nan 0.000 0.511 294 C N 0.699 119.994 119.300 -0.009 0.000 2.454 294 C HA 0.573 5.034 4.460 0.002 0.000 0.336 294 C C 0.150 175.154 174.990 0.024 0.000 1.189 294 C CA -1.208 57.825 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 1.286 121.807 120.500 0.035 0.000 2.404 295 R HA 0.719 5.060 4.340 0.002 0.000 0.291 295 R C -0.668 175.680 176.300 0.080 0.000 1.025 295 R CA -0.151 55.973 56.100 0.040 0.000 0.991 295 R CB 0.661 30.978 30.300 0.028 0.000 1.053 295 R HN 0.789 nan 8.270 nan 0.000 0.479 296 T N 1.071 115.683 114.554 0.096 0.000 2.991 296 T HA 0.350 4.702 4.350 0.002 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 2.013 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 3.641 118.304 114.554 0.182 0.000 2.807 297 T HA 0.646 4.998 4.350 0.002 0.000 0.279 297 T C -0.336 174.520 174.700 0.259 0.000 0.993 297 T CA -0.508 61.694 62.100 0.170 0.000 0.970 297 T CB 0.677 69.616 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 0.405 4.576 4.170 0.002 0.000 0.288 298 I C -0.586 175.636 176.117 0.174 0.000 0.999 298 I CA -1.023 60.428 61.300 0.253 0.000 1.129 298 I CB 1.896 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 4.451 4.120 0.002 0.000 0.275 299 V C 0.227 176.387 176.094 0.111 0.000 1.022 299 V CA -0.589 61.797 62.300 0.142 0.000 0.830 299 V CB 1.005 32.922 31.823 0.156 0.000 1.012 299 V HN 0.519 nan 8.190 nan 0.000 0.452 300 I N 2.017 122.601 120.570 0.023 0.000 2.371 300 I HA 0.575 4.746 4.170 0.002 0.000 0.290 300 I C -0.178 175.894 176.117 -0.075 0.000 1.028 300 I CA 0.024 61.329 61.300 0.009 0.000 1.345 300 I CB 0.738 38.685 38.000 -0.088 0.000 1.407 300 I HN 0.401 nan 8.210 nan 0.000 0.501 301 C N 5.318 124.582 119.300 -0.061 0.000 2.376 301 C HA 0.767 5.228 4.460 0.002 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 0.538 28.244 27.740 -0.058 0.000 2.319 301 C HN 0.956 nan 8.230 nan 0.000 0.515 302 C N 1.232 120.281 119.300 -0.419 0.000 2.994 302 C HA 0.714 5.175 4.460 0.002 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 -0.499 0.000 1.478 302 C CB 1.538 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 2.255 117.881 115.700 -0.122 0.000 2.537 303 S HA 0.479 4.951 4.470 0.002 0.000 0.275 303 S C -1.552 173.126 174.600 0.129 0.000 1.272 303 S CA -0.850 57.357 58.200 0.011 0.000 1.050 303 S CB 0.995 64.199 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 62.909 63.100 -0.152 0.000 0.826 304 P CB -0.037 31.110 31.700 -0.921 0.000 1.237 305 S N 0.768 116.441 115.700 -0.045 0.000 2.562 305 S HA 0.122 4.593 4.470 0.002 0.000 0.281 305 S C 1.689 176.320 174.600 0.052 0.000 1.333 305 S CA 0.021 58.230 58.200 0.016 0.000 1.052 305 S CB 0.366 63.608 63.200 0.069 0.000 0.884 305 S HN 0.212 nan 8.310 nan 0.000 0.506 306 S N 4.440 120.184 115.700 0.072 0.000 2.419 306 S HA -0.158 4.313 4.470 0.002 0.000 0.233 306 S C 1.588 176.260 174.600 0.121 0.000 1.016 306 S CA 0.928 59.177 58.200 0.082 0.000 0.974 306 S CB -0.732 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 4.651 4.550 0.002 0.000 0.291 307 Y C 1.196 177.095 175.900 -0.000 0.000 1.137 307 Y CA 1.151 59.253 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 -0.125 118.637 118.700 0.104 0.000 2.279 308 N HA 0.029 4.771 4.740 0.002 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 4.115 4.350 0.002 0.000 0.195 309 E C 1.555 178.154 176.600 -0.001 0.000 1.000 309 E CA 1.795 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 0.381 116.068 115.700 -0.022 0.000 2.382 310 S HA -0.136 4.335 4.470 0.002 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 62.984 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 4.300 4.350 0.002 0.000 0.191 311 E C 2.263 178.852 176.600 -0.017 0.000 0.985 311 E CA 1.402 57.789 56.400 -0.022 0.000 0.801 311 E CB -0.887 28.791 29.700 -0.036 0.000 0.750 311 E HN 0.599 nan 8.360 nan 0.000 0.452 312 T N 1.440 115.979 114.554 -0.025 0.000 2.708 312 T HA -0.142 4.209 4.350 0.002 0.000 0.266 312 T C 1.850 176.513 174.700 -0.061 0.000 1.037 312 T CA 1.458 63.531 62.100 -0.046 0.000 1.146 312 T CB -0.078 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 1.089 121.466 120.400 -0.039 0.000 2.044 313 K HA -0.103 4.219 4.320 0.002 0.000 0.210 313 K C 2.755 179.356 176.600 0.001 0.000 1.049 313 K CA 1.672 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 0.468 116.190 115.700 0.037 0.000 2.359 314 S HA -0.158 4.313 4.470 0.002 0.000 0.224 314 S C 2.102 176.782 174.600 0.133 0.000 1.035 314 S CA 1.876 60.128 58.200 0.087 0.000 1.018 314 S CB -0.538 62.711 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 0.111 0.000 2.684 315 T HA -0.007 4.344 4.350 0.002 0.000 0.267 315 T C 1.791 176.540 174.700 0.082 0.000 1.036 315 T CA 1.163 63.362 62.100 0.165 0.000 1.148 315 T CB -0.576 68.339 68.868 0.079 0.000 0.863 315 T HN 0.237 nan 8.240 nan 0.000 0.436 316 L N 0.406 121.624 121.223 -0.008 0.000 2.042 316 L HA -0.092 4.249 4.340 0.002 0.000 0.210 316 L C 2.523 179.521 176.870 0.213 0.000 1.076 316 L CA 1.202 56.071 54.840 0.048 0.000 0.749 316 L CB -0.688 41.152 42.059 -0.364 0.000 0.893 316 L HN 0.260 nan 8.230 nan 0.000 0.432 317 L N -1.350 119.956 121.223 0.139 0.000 2.046 317 L HA -0.246 4.095 4.340 0.002 0.000 0.208 317 L C 2.583 179.514 176.870 0.101 0.000 1.077 317 L CA 1.284 56.219 54.840 0.158 0.000 0.747 317 L CB -0.587 41.554 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 -0.156 4.372 4.527 0.002 0.000 0.298 318 F C 2.260 177.947 175.800 -0.189 0.000 1.104 318 F CA 1.668 59.553 58.000 -0.192 0.000 1.232 318 F CB -0.662 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 -0.607 108.235 108.800 0.070 0.000 2.450 319 G HA2 -0.271 3.691 3.960 0.002 0.000 0.220 319 G HA3 -0.271 3.691 3.960 0.002 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 -0.283 119.623 119.800 0.176 0.000 2.364 320 Q HA 0.024 4.365 4.340 0.002 0.000 0.207 320 Q C 2.595 178.547 176.000 -0.080 0.000 0.970 320 Q CA 0.174 56.004 55.803 0.045 0.000 0.888 320 Q CB -0.061 28.700 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 -0.197 0.000 2.211 321 R HA -0.086 4.256 4.340 0.002 0.000 0.240 321 R C 0.684 176.868 176.300 -0.194 0.000 1.144 321 R CA 0.911 56.859 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 4.521 4.320 0.002 0.000 0.301 322 A C -0.676 176.873 177.584 -0.058 0.000 1.432 322 A CA -0.551 51.427 52.037 -0.098 0.000 1.140 322 A CB 0.050 19.005 19.000 -0.074 0.000 1.174 322 A HN -0.046 nan 8.150 nan 0.000 0.546 323 K N 2.178 122.537 120.400 -0.069 0.000 2.361 323 K HA 0.190 4.512 4.320 0.002 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 0.358 114.889 114.554 -0.038 0.000 2.912 324 T HA 0.759 5.111 4.350 0.002 0.000 0.280 324 T C 0.393 175.076 174.700 -0.029 0.000 0.989 324 T CA -0.823 61.262 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 4.171 4.170 0.002 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