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 2r49_1_A DATA FIRST_RESID 3 DATA SEQUENCE SAKDFSGAEL YTLEEVQYGK FEARMKMAAA SGTVSSMFLY QNGSEIADGR DATA SEQUENCE PWVEVDIEVL GKNPGSFQSN IITGKAGAQK TSIKHHAVSP AADQAFHTYG DATA SEQUENCE LEWTPNYVRW TVDGQEVRKT EGGQVSNLTG TQGLRFNLWS SESAAWVGQF DATA SEQUENCE DESKLPLFQF INWVKVYKYT PGQGEGGSDF TLDWTDNFDT FDGSRWGKGD DATA SEQUENCE WTFDGNRVDL TDKNIYSRDG MLILALTRKG QESFNGQVPR D 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.595 174.600 -0.008 0.000 1.055 3 S CA 0.000 58.204 58.200 0.007 0.000 1.107 3 S CB 0.000 63.211 63.200 0.018 0.000 0.593 4 A N 1.172 123.986 122.820 -0.010 0.000 2.571 4 A HA 0.501 4.818 4.320 -0.004 0.000 0.274 4 A C 0.310 177.876 177.584 -0.030 0.000 1.196 4 A CA -0.331 51.694 52.037 -0.019 0.000 0.957 4 A CB 0.171 19.165 19.000 -0.010 0.000 1.150 4 A HN 0.360 nan 8.150 nan 0.000 0.539 5 K N 0.511 120.892 120.400 -0.031 0.000 2.168 5 K HA 0.224 4.541 4.320 -0.004 0.000 0.258 5 K C -0.373 176.176 176.600 -0.084 0.000 1.010 5 K CA -0.351 55.921 56.287 -0.025 0.000 0.929 5 K CB 0.629 33.129 32.500 0.000 0.000 0.998 5 K HN 0.049 nan 8.250 nan 0.000 0.479 6 D N 0.499 120.809 120.400 -0.150 0.000 2.347 6 D HA 0.029 4.667 4.640 -0.004 0.000 0.213 6 D C -0.163 175.681 176.300 -0.758 0.000 0.985 6 D CA 0.952 54.658 54.000 -0.490 0.000 0.879 6 D CB 0.103 40.461 40.800 -0.738 0.000 0.919 6 D HN 0.211 nan 8.370 nan 0.000 0.526 7 F N 0.143 120.053 119.950 -0.067 0.000 2.579 7 F HA 0.387 4.911 4.527 -0.005 0.000 0.324 7 F C 0.542 176.289 175.800 -0.088 0.000 1.058 7 F CA -1.236 56.723 58.000 -0.070 0.000 0.944 7 F CB 1.589 40.532 39.000 -0.094 0.000 1.245 7 F HN -0.372 nan 8.300 nan 0.000 0.477 8 S N -0.182 115.575 115.700 0.094 0.000 2.536 8 S HA 0.971 5.439 4.470 -0.004 0.000 0.298 8 S C -0.481 174.111 174.600 -0.013 0.000 1.083 8 S CA -0.584 57.619 58.200 0.004 0.000 0.995 8 S CB 1.876 65.067 63.200 -0.015 0.000 1.058 8 S HN 1.046 nan 8.310 nan 0.000 0.488 9 G N -0.022 108.739 108.800 -0.064 0.000 3.086 9 G HA2 0.854 4.812 3.960 -0.004 0.000 0.282 9 G HA3 0.854 4.812 3.960 -0.004 0.000 0.282 9 G C -1.325 173.510 174.900 -0.108 0.000 1.343 9 G CA -0.648 44.408 45.100 -0.073 0.000 0.895 9 G HN 1.332 nan 8.290 nan 0.000 0.557 10 A N -0.708 122.054 122.820 -0.097 0.000 2.475 10 A HA 0.838 5.155 4.320 -0.004 0.000 0.301 10 A C -1.098 176.444 177.584 -0.069 0.000 1.059 10 A CA -0.485 51.491 52.037 -0.102 0.000 0.710 10 A CB 2.038 20.974 19.000 -0.107 0.000 1.288 10 A HN 0.717 nan 8.150 nan 0.000 0.408 11 E N 1.354 121.523 120.200 -0.051 0.000 2.317 11 E HA 0.464 4.811 4.350 -0.004 0.000 0.270 11 E C -2.043 174.707 176.600 0.251 0.000 0.899 11 E CA -0.476 55.980 56.400 0.092 0.000 0.814 11 E CB 1.315 31.009 29.700 -0.010 0.000 1.296 11 E HN 0.665 nan 8.360 nan 0.000 0.404 12 L N 5.707 127.099 121.223 0.283 0.000 2.309 12 L HA 0.613 4.951 4.340 -0.004 0.000 0.282 12 L C -1.599 175.594 176.870 0.539 0.000 1.036 12 L CA -0.364 54.656 54.840 0.301 0.000 0.806 12 L CB 0.660 42.779 42.059 0.099 0.000 1.220 12 L HN 0.510 nan 8.230 nan 0.000 0.429 13 Y N 0.570 121.194 120.300 0.540 0.000 2.513 13 Y HA 0.660 5.208 4.550 -0.004 0.000 0.340 13 Y C -0.316 175.931 175.900 0.578 0.000 1.055 13 Y CA -1.039 57.358 58.100 0.496 0.000 1.020 13 Y CB 0.291 38.936 38.460 0.309 0.000 1.301 13 Y HN 0.717 nan 8.280 nan 0.000 0.453 14 T N 1.018 115.862 114.554 0.485 0.000 2.916 14 T HA 0.222 4.569 4.350 -0.004 0.000 0.303 14 T C 0.961 175.774 174.700 0.188 0.000 1.025 14 T CA -0.547 61.599 62.100 0.076 0.000 1.142 14 T CB 0.788 69.665 68.868 0.014 0.000 0.947 14 T HN 0.864 nan 8.240 nan 0.000 0.544 15 L N 0.129 121.366 121.223 0.022 0.000 2.141 15 L HA 0.054 4.392 4.340 -0.004 0.000 0.209 15 L C 1.395 178.325 176.870 0.100 0.000 1.094 15 L CA 1.103 56.014 54.840 0.118 0.000 0.763 15 L CB -0.238 41.828 42.059 0.011 0.000 0.908 15 L HN 0.669 nan 8.230 nan 0.000 0.437 16 E N 0.421 120.641 120.200 0.033 0.000 2.204 16 E HA 0.338 4.686 4.350 -0.004 0.000 0.276 16 E C -0.615 176.047 176.600 0.103 0.000 0.974 16 E CA -0.185 56.246 56.400 0.051 0.000 0.815 16 E CB 1.662 31.371 29.700 0.014 0.000 1.119 16 E HN 0.174 nan 8.360 nan 0.000 0.393 17 E N 0.504 120.759 120.200 0.092 0.000 2.227 17 E HA 0.524 4.872 4.350 -0.004 0.000 0.268 17 E C -0.217 176.466 176.600 0.138 0.000 0.990 17 E CA -0.918 55.550 56.400 0.113 0.000 0.856 17 E CB 2.015 31.750 29.700 0.057 0.000 1.159 17 E HN 0.309 nan 8.360 nan 0.000 0.401 18 V N -1.478 118.559 119.914 0.205 0.000 3.156 18 V HA 0.492 4.609 4.120 -0.004 0.000 0.310 18 V C -1.118 175.061 176.094 0.141 0.000 1.234 18 V CA -1.000 61.409 62.300 0.181 0.000 1.065 18 V CB 1.863 33.848 31.823 0.271 0.000 1.088 18 V HN 0.706 nan 8.190 nan 0.000 0.451 19 Q N 0.770 120.503 119.800 -0.112 0.000 2.339 19 Q HA 0.603 4.940 4.340 -0.004 0.000 0.268 19 Q C -1.683 173.796 176.000 -0.870 0.000 1.027 19 Q CA -0.510 54.910 55.803 -0.638 0.000 0.759 19 Q CB 0.958 29.262 28.738 -0.723 0.000 1.244 19 Q HN 0.888 nan 8.270 nan 0.000 0.464 20 Y N 0.503 120.061 120.300 -1.237 0.000 2.510 20 Y HA -0.185 4.363 4.550 -0.004 0.000 0.021 20 Y C 0.374 176.217 175.900 -0.096 0.000 1.705 20 Y CA -0.040 57.511 58.100 -0.914 0.000 1.417 20 Y CB -1.023 36.925 38.460 -0.853 0.000 2.062 20 Y HN 0.988 nan 8.280 nan 0.000 0.254 21 G N 1.030 109.991 108.800 0.269 0.000 2.369 21 G HA2 0.359 4.317 3.960 -0.004 0.000 0.293 21 G HA3 0.359 4.317 3.960 -0.004 0.000 0.293 21 G C -2.228 172.452 174.900 -0.367 0.000 1.301 21 G CA -0.572 44.578 45.100 0.083 0.000 0.913 21 G HN 0.679 nan 8.290 nan 0.000 0.540 22 K N -0.479 119.385 120.400 -0.892 0.000 2.324 22 K HA 0.783 5.100 4.320 -0.004 0.000 0.253 22 K C -1.590 174.498 176.600 -0.853 0.000 0.932 22 K CA -0.838 54.857 56.287 -0.987 0.000 0.799 22 K CB 1.206 32.852 32.500 -1.424 0.000 1.154 22 K HN 0.326 nan 8.250 nan 0.000 0.425 23 F N 1.934 121.843 119.950 -0.068 0.000 2.539 23 F HA 0.394 4.919 4.527 -0.004 0.000 0.318 23 F C -0.414 175.470 175.800 0.140 0.000 1.135 23 F CA -0.692 57.353 58.000 0.074 0.000 0.915 23 F CB 2.174 41.212 39.000 0.064 0.000 1.176 23 F HN 0.422 nan 8.300 nan 0.000 0.440 24 E N 1.741 122.181 120.200 0.400 0.000 2.272 24 E HA 0.828 5.176 4.350 -0.004 0.000 0.269 24 E C -1.302 175.555 176.600 0.429 0.000 0.877 24 E CA -1.228 55.414 56.400 0.403 0.000 0.755 24 E CB 2.662 32.657 29.700 0.492 0.000 1.192 24 E HN 0.654 nan 8.360 nan 0.000 0.422 25 A N 2.565 125.570 122.820 0.309 0.000 2.381 25 A HA 0.593 4.910 4.320 -0.004 0.000 0.299 25 A C -0.973 176.561 177.584 -0.084 0.000 1.049 25 A CA -0.745 51.404 52.037 0.187 0.000 0.715 25 A CB 1.271 20.538 19.000 0.445 0.000 1.222 25 A HN 0.470 nan 8.150 nan 0.000 0.428 26 R N 2.956 123.123 120.500 -0.555 0.000 2.198 26 R HA 0.710 5.047 4.340 -0.004 0.000 0.339 26 R C -0.457 175.804 176.300 -0.064 0.000 1.020 26 R CA 0.145 55.895 56.100 -0.583 0.000 0.864 26 R CB -0.181 29.182 30.300 -1.562 0.000 1.105 26 R HN 0.802 nan 8.270 nan 0.000 0.463 27 M N 1.451 121.195 119.600 0.241 0.000 2.644 27 M HA 0.468 4.945 4.480 -0.004 0.000 0.273 27 M C -1.341 175.008 176.300 0.082 0.000 1.253 27 M CA -1.109 54.352 55.300 0.267 0.000 0.852 27 M CB 2.379 35.029 32.600 0.083 0.000 1.708 27 M HN 0.297 nan 8.290 nan 0.000 0.471 28 K N 2.216 122.407 120.400 -0.348 0.000 2.358 28 K HA 0.580 4.897 4.320 -0.004 0.000 0.260 28 K C -1.186 175.300 176.600 -0.190 0.000 0.956 28 K CA -0.622 55.364 56.287 -0.500 0.000 0.834 28 K CB 1.353 33.173 32.500 -1.133 0.000 1.102 28 K HN 0.716 nan 8.250 nan 0.000 0.431 29 M N 2.141 121.683 119.600 -0.097 0.000 2.283 29 M HA 0.386 4.863 4.480 -0.004 0.000 0.314 29 M C 0.201 176.444 176.300 -0.095 0.000 1.153 29 M CA -0.585 54.656 55.300 -0.099 0.000 1.084 29 M CB 0.877 33.432 32.600 -0.074 0.000 1.468 29 M HN 0.691 nan 8.290 nan 0.000 0.474 30 A N 1.019 123.765 122.820 -0.123 0.000 2.312 30 A HA 0.872 5.190 4.320 -0.004 0.000 0.328 30 A C -0.674 176.846 177.584 -0.107 0.000 1.158 30 A CA -0.438 51.528 52.037 -0.118 0.000 0.821 30 A CB 0.753 19.649 19.000 -0.174 0.000 1.170 30 A HN 0.932 nan 8.150 nan 0.000 0.490 31 A N 0.469 123.236 122.820 -0.090 0.000 2.488 31 A HA 0.931 5.248 4.320 -0.004 0.000 0.298 31 A C -0.503 177.021 177.584 -0.101 0.000 1.044 31 A CA 0.138 52.117 52.037 -0.097 0.000 0.693 31 A CB 1.245 20.205 19.000 -0.067 0.000 1.272 31 A HN 2.686 nan 8.150 nan 0.000 0.402 32 A N 0.443 123.187 122.820 -0.127 0.000 2.590 32 A HA 0.723 5.040 4.320 -0.004 0.000 0.294 32 A C -0.097 177.395 177.584 -0.155 0.000 1.046 32 A CA 0.245 52.202 52.037 -0.134 0.000 0.684 32 A CB 0.335 19.247 19.000 -0.148 0.000 1.279 32 A HN 2.196 nan 8.150 nan 0.000 0.415 33 S N -0.118 115.490 115.700 -0.153 0.000 2.563 33 S HA 0.417 4.885 4.470 -0.004 0.000 0.294 33 S C 1.551 176.064 174.600 -0.145 0.000 1.279 33 S CA 1.989 60.098 58.200 -0.151 0.000 1.069 33 S CB -0.023 63.094 63.200 -0.138 0.000 0.828 33 S HN 2.696 nan 8.310 nan 0.000 0.497 34 G N 2.952 111.661 108.800 -0.151 0.000 2.258 34 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.233 34 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.233 34 G C 0.325 175.080 174.900 -0.242 0.000 1.006 34 G CA 0.492 45.529 45.100 -0.106 0.000 0.620 34 G HN 1.531 nan 8.290 nan 0.000 0.511 35 T N -1.129 113.263 114.554 -0.270 0.000 2.899 35 T HA 0.730 5.078 4.350 -0.004 0.000 0.284 35 T C -0.214 174.169 174.700 -0.529 0.000 1.004 35 T CA -0.037 61.845 62.100 -0.364 0.000 1.043 35 T CB 2.526 71.247 68.868 -0.244 0.000 1.013 35 T HN 1.140 nan 8.240 nan 0.000 0.518 36 V N 1.698 121.224 119.914 -0.648 0.000 2.808 36 V HA 0.736 4.854 4.120 -0.004 0.000 0.308 36 V C -0.596 175.286 176.094 -0.354 0.000 1.099 36 V CA -1.016 60.888 62.300 -0.660 0.000 0.920 36 V CB 1.982 33.111 31.823 -1.157 0.000 1.014 36 V HN 1.292 nan 8.190 nan 0.000 0.425 37 S N 1.734 117.345 115.700 -0.149 0.000 2.546 37 S HA 0.924 5.391 4.470 -0.004 0.000 0.272 37 S C -0.642 173.987 174.600 0.049 0.000 1.140 37 S CA -0.660 57.544 58.200 0.006 0.000 0.920 37 S CB 1.971 65.144 63.200 -0.047 0.000 1.083 37 S HN 1.294 nan 8.310 nan 0.000 0.476 38 S N 1.419 117.213 115.700 0.157 0.000 2.579 38 S HA 0.789 5.257 4.470 -0.004 0.000 0.272 38 S C -0.852 173.921 174.600 0.289 0.000 1.141 38 S CA -0.945 57.351 58.200 0.160 0.000 0.843 38 S CB 1.719 64.972 63.200 0.088 0.000 1.122 38 S HN 1.056 nan 8.310 nan 0.000 0.468 39 M N 2.770 122.482 119.600 0.186 0.000 2.181 39 M HA 0.753 5.231 4.480 -0.004 0.000 0.323 39 M C -1.970 174.415 176.300 0.142 0.000 1.004 39 M CA -0.735 54.538 55.300 -0.045 0.000 0.941 39 M CB 0.668 33.225 32.600 -0.071 0.000 1.579 39 M HN 0.866 nan 8.290 nan 0.000 0.427 40 F N 2.873 122.639 119.950 -0.306 0.000 2.654 40 F HA 0.661 5.185 4.527 -0.005 0.000 0.308 40 F C -2.255 173.422 175.800 -0.204 0.000 1.108 40 F CA -1.477 56.421 58.000 -0.169 0.000 0.957 40 F CB 0.890 39.866 39.000 -0.041 0.000 1.309 40 F HN 0.297 nan 8.300 nan 0.000 0.446 41 L N 3.016 124.155 121.223 -0.140 0.000 2.350 41 L HA 0.474 4.812 4.340 -0.004 0.000 0.275 41 L C -0.953 175.920 176.870 0.005 0.000 1.099 41 L CA -0.582 54.085 54.840 -0.290 0.000 0.808 41 L CB 0.805 42.588 42.059 -0.460 0.000 1.149 41 L HN 0.774 nan 8.230 nan 0.000 0.442 42 Y N 1.982 122.157 120.300 -0.209 0.000 2.390 42 Y HA 0.253 4.801 4.550 -0.004 0.000 0.324 42 Y C -0.438 175.392 175.900 -0.117 0.000 1.151 42 Y CA -0.926 57.130 58.100 -0.073 0.000 1.053 42 Y CB 1.309 39.789 38.460 0.034 0.000 1.277 42 Y HN 0.674 nan 8.280 nan 0.000 0.432 43 Q N 5.004 124.367 119.800 -0.728 0.000 2.337 43 Q HA 0.241 4.579 4.340 -0.004 0.000 0.255 43 Q C -0.688 174.694 176.000 -1.030 0.000 0.997 43 Q CA -0.404 55.018 55.803 -0.634 0.000 0.925 43 Q CB 0.390 28.874 28.738 -0.423 0.000 1.212 43 Q HN 0.699 nan 8.270 nan 0.000 0.436 44 N N 2.568 120.890 118.700 -0.629 0.000 2.458 44 N HA 0.151 4.888 4.740 -0.004 0.000 0.258 44 N C 0.699 175.946 175.510 -0.439 0.000 1.219 44 N CA 1.838 54.590 53.050 -0.497 0.000 0.902 44 N CB 0.617 38.966 38.487 -0.229 0.000 1.076 44 N HN 0.842 nan 8.380 nan 0.000 0.455 45 G N 0.987 109.549 108.800 -0.396 0.000 2.195 45 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.246 45 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.246 45 G C 1.193 175.845 174.900 -0.414 0.000 0.984 45 G CA 0.464 45.365 45.100 -0.331 0.000 0.633 45 G HN 0.553 nan 8.290 nan 0.000 0.525 46 S N 0.868 116.191 115.700 -0.628 0.000 2.400 46 S HA -0.118 4.350 4.470 -0.004 0.000 0.232 46 S C 2.143 176.205 174.600 -0.898 0.000 1.025 46 S CA 1.842 59.581 58.200 -0.769 0.000 0.993 46 S CB -0.182 62.327 63.200 -1.153 0.000 0.808 46 S HN 0.861 nan 8.310 nan 0.000 0.478 47 E N 1.054 120.755 120.200 -0.832 0.000 2.427 47 E HA -0.031 4.317 4.350 -0.004 0.000 0.196 47 E C 0.240 176.655 176.600 -0.308 0.000 1.028 47 E CA 0.240 56.221 56.400 -0.700 0.000 0.864 47 E CB -0.255 29.171 29.700 -0.457 0.000 0.813 47 E HN 0.466 nan 8.360 nan 0.000 0.514 48 I N 2.239 122.654 120.570 -0.260 0.000 2.347 48 I HA 0.074 4.241 4.170 -0.004 0.000 0.294 48 I C 1.534 177.592 176.117 -0.097 0.000 1.090 48 I CA -0.105 61.102 61.300 -0.154 0.000 1.314 48 I CB 1.223 39.133 38.000 -0.151 0.000 1.423 48 I HN 0.016 nan 8.210 nan 0.000 0.503 49 A N 4.626 127.415 122.820 -0.052 0.000 2.117 49 A HA -0.235 4.083 4.320 -0.004 0.000 0.224 49 A C 0.669 178.242 177.584 -0.019 0.000 1.167 49 A CA 1.341 53.370 52.037 -0.014 0.000 0.664 49 A CB -0.869 18.129 19.000 -0.004 0.000 0.811 49 A HN 0.740 nan 8.150 nan 0.000 0.470 50 D N -0.254 120.123 120.400 -0.038 0.000 2.359 50 D HA 0.449 5.086 4.640 -0.004 0.000 0.250 50 D C 1.258 177.535 176.300 -0.038 0.000 1.264 50 D CA 1.143 55.123 54.000 -0.035 0.000 0.911 50 D CB 0.132 40.907 40.800 -0.041 0.000 1.056 50 D HN 0.544 nan 8.370 nan 0.000 0.499 51 G N 3.412 112.199 108.800 -0.022 0.000 2.582 51 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.300 51 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.300 51 G C -0.275 174.609 174.900 -0.025 0.000 1.300 51 G CA 0.233 45.322 45.100 -0.018 0.000 0.959 51 G HN 1.147 nan 8.290 nan 0.000 0.548 52 R N -2.117 118.365 120.500 -0.029 0.000 1.235 52 R HA -0.135 4.203 4.340 -0.004 0.000 0.398 52 R C -2.548 173.741 176.300 -0.018 0.000 1.356 52 R CA 0.639 56.715 56.100 -0.040 0.000 1.398 52 R CB -1.986 28.264 30.300 -0.084 0.000 3.821 52 R HN 0.786 nan 8.270 nan 0.000 0.466 53 P HA 0.004 nan 4.420 nan 0.000 0.272 53 P C -0.572 176.767 177.300 0.065 0.000 1.230 53 P CA -0.325 62.808 63.100 0.054 0.000 0.788 53 P CB 0.492 32.223 31.700 0.052 0.000 0.949 54 W N 2.884 124.162 121.300 -0.037 0.000 2.351 54 W HA 0.393 5.051 4.660 -0.005 0.000 0.311 54 W C -1.727 174.764 176.519 -0.047 0.000 1.168 54 W CA -0.301 57.020 57.345 -0.039 0.000 1.200 54 W CB 0.983 30.437 29.460 -0.010 0.000 1.221 54 W HN 0.009 nan 8.180 nan 0.000 0.519 55 V N 6.133 126.159 119.914 0.187 0.000 2.482 55 V HA 0.355 4.473 4.120 -0.004 0.000 0.295 55 V C -0.597 175.583 176.094 0.142 0.000 1.026 55 V CA -0.731 61.632 62.300 0.105 0.000 0.856 55 V CB 1.556 33.337 31.823 -0.071 0.000 1.001 55 V HN 0.548 nan 8.190 nan 0.000 0.424 56 E N 3.499 123.827 120.200 0.214 0.000 2.380 56 E HA 0.708 5.055 4.350 -0.004 0.000 0.281 56 E C -2.286 174.384 176.600 0.116 0.000 0.999 56 E CA -0.501 56.062 56.400 0.272 0.000 0.800 56 E CB 2.771 32.841 29.700 0.617 0.000 1.228 56 E HN 0.375 nan 8.360 nan 0.000 0.436 57 V N 3.862 123.828 119.914 0.087 0.000 2.524 57 V HA 0.392 4.509 4.120 -0.004 0.000 0.297 57 V C -1.014 175.195 176.094 0.190 0.000 1.035 57 V CA -0.821 61.517 62.300 0.064 0.000 0.867 57 V CB 1.749 33.454 31.823 -0.196 0.000 1.004 57 V HN 0.633 nan 8.190 nan 0.000 0.426 58 D N 4.467 125.053 120.400 0.310 0.000 2.299 58 D HA 0.673 5.311 4.640 -0.004 0.000 0.243 58 D C -0.698 175.881 176.300 0.466 0.000 0.982 58 D CA -0.379 53.813 54.000 0.321 0.000 0.924 58 D CB 3.265 44.173 40.800 0.180 0.000 1.238 58 D HN 0.302 nan 8.370 nan 0.000 0.484 59 I N 1.002 121.775 120.570 0.338 0.000 2.512 59 I HA 0.161 4.329 4.170 -0.004 0.000 0.287 59 I C -0.589 175.640 176.117 0.186 0.000 1.069 59 I CA -0.437 61.057 61.300 0.324 0.000 1.056 59 I CB 2.169 40.266 38.000 0.162 0.000 1.229 59 I HN 0.278 nan 8.210 nan 0.000 0.429 60 E N 7.092 127.429 120.200 0.229 0.000 2.263 60 E HA 0.531 4.879 4.350 -0.004 0.000 0.268 60 E C -2.032 174.649 176.600 0.135 0.000 0.884 60 E CA -0.579 55.903 56.400 0.137 0.000 0.766 60 E CB 2.608 32.396 29.700 0.146 0.000 1.196 60 E HN 0.306 nan 8.360 nan 0.000 0.416 61 V N 5.192 125.125 119.914 0.032 0.000 2.384 61 V HA 0.316 4.434 4.120 -0.004 0.000 0.287 61 V C -0.241 175.795 176.094 -0.098 0.000 1.020 61 V CA -0.857 61.452 62.300 0.016 0.000 0.850 61 V CB 1.345 33.156 31.823 -0.020 0.000 0.987 61 V HN 0.662 nan 8.190 nan 0.000 0.436 62 L N 4.218 125.368 121.223 -0.122 0.000 2.264 62 L HA 0.389 4.727 4.340 -0.004 0.000 0.289 62 L C 1.672 178.424 176.870 -0.198 0.000 1.044 62 L CA 0.338 55.019 54.840 -0.267 0.000 0.807 62 L CB 0.815 42.683 42.059 -0.319 0.000 1.192 62 L HN 0.790 nan 8.230 nan 0.000 0.425 63 G N 3.865 112.526 108.800 -0.232 0.000 2.517 63 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.222 63 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.222 63 G C 1.384 176.200 174.900 -0.140 0.000 1.109 63 G CA 0.975 45.972 45.100 -0.171 0.000 0.746 63 G HN 0.814 nan 8.290 nan 0.000 0.576 64 K N -0.396 119.907 120.400 -0.162 0.000 2.362 64 K HA 0.010 4.328 4.320 -0.004 0.000 0.200 64 K C 0.254 176.802 176.600 -0.088 0.000 1.046 64 K CA 1.136 57.348 56.287 -0.125 0.000 0.952 64 K CB -0.029 32.389 32.500 -0.137 0.000 0.753 64 K HN 0.304 nan 8.250 nan 0.000 0.466 65 N N 1.266 119.920 118.700 -0.076 0.000 2.711 65 N HA 0.129 4.867 4.740 -0.004 0.000 0.263 65 N C -2.437 173.069 175.510 -0.006 0.000 1.667 65 N CA -1.141 51.885 53.050 -0.040 0.000 0.785 65 N CB 1.832 40.294 38.487 -0.042 0.000 1.231 65 N HN 0.037 nan 8.380 nan 0.000 0.503 66 P HA -0.074 nan 4.420 nan 0.000 0.231 66 P C 1.014 178.363 177.300 0.082 0.000 1.158 66 P CA 0.846 63.966 63.100 0.034 0.000 0.763 66 P CB 0.192 31.901 31.700 0.016 0.000 0.805 67 G N -1.148 107.692 108.800 0.066 0.000 3.262 67 G HA2 0.160 4.117 3.960 -0.004 0.000 0.228 67 G HA3 0.160 4.117 3.960 -0.004 0.000 0.228 67 G C 0.205 175.166 174.900 0.101 0.000 1.197 67 G CA 0.092 45.244 45.100 0.086 0.000 0.819 67 G HN 0.425 nan 8.290 nan 0.000 0.531 68 S N -0.816 114.959 115.700 0.125 0.000 2.596 68 S HA 0.781 5.248 4.470 -0.004 0.000 0.270 68 S C -1.527 173.217 174.600 0.240 0.000 1.155 68 S CA -0.876 57.401 58.200 0.128 0.000 0.827 68 S CB 1.169 64.394 63.200 0.041 0.000 1.130 68 S HN 0.669 nan 8.310 nan 0.000 0.467 69 F N 0.327 120.346 119.950 0.115 0.000 2.662 69 F HA 0.717 5.242 4.527 -0.004 0.000 0.312 69 F C -1.089 174.766 175.800 0.092 0.000 1.113 69 F CA -0.926 57.138 58.000 0.106 0.000 0.951 69 F CB 1.157 40.232 39.000 0.125 0.000 1.344 69 F HN 0.510 nan 8.300 nan 0.000 0.462 70 Q N 1.640 121.560 119.800 0.200 0.000 2.274 70 Q HA 0.605 4.943 4.340 -0.004 0.000 0.260 70 Q C -0.928 175.156 176.000 0.140 0.000 0.974 70 Q CA -1.112 54.647 55.803 -0.073 0.000 0.876 70 Q CB 2.388 31.063 28.738 -0.105 0.000 1.297 70 Q HN 0.879 nan 8.270 nan 0.000 0.446 71 S N 1.691 117.351 115.700 -0.067 0.000 2.638 71 S HA 0.668 5.135 4.470 -0.004 0.000 0.298 71 S C -0.608 173.945 174.600 -0.079 0.000 1.111 71 S CA -0.734 57.390 58.200 -0.127 0.000 1.027 71 S CB 1.782 64.507 63.200 -0.791 0.000 1.064 71 S HN 0.779 nan 8.310 nan 0.000 0.525 72 N N -0.144 118.653 118.700 0.162 0.000 2.935 72 N HA 0.416 5.153 4.740 -0.004 0.000 0.248 72 N C -2.133 173.559 175.510 0.302 0.000 1.276 72 N CA -0.617 52.517 53.050 0.140 0.000 0.906 72 N CB 1.278 39.806 38.487 0.067 0.000 1.564 72 N HN 0.703 nan 8.380 nan 0.000 0.500 73 I N 2.885 123.568 120.570 0.189 0.000 2.533 73 I HA 0.461 4.629 4.170 -0.004 0.000 0.290 73 I C -0.883 175.267 176.117 0.055 0.000 1.056 73 I CA -0.631 60.771 61.300 0.170 0.000 1.057 73 I CB 2.059 40.173 38.000 0.190 0.000 1.240 73 I HN 0.388 nan 8.210 nan 0.000 0.423 74 I N 5.546 126.134 120.570 0.030 0.000 2.418 74 I HA 0.428 4.595 4.170 -0.004 0.000 0.287 74 I C 0.065 176.189 176.117 0.011 0.000 1.008 74 I CA -0.193 61.057 61.300 -0.084 0.000 1.104 74 I CB 2.046 39.879 38.000 -0.278 0.000 1.264 74 I HN 0.625 nan 8.210 nan 0.000 0.438 75 T N 1.280 115.832 114.554 -0.003 0.000 2.742 75 T HA 0.935 5.283 4.350 -0.004 0.000 0.282 75 T C 0.331 175.067 174.700 0.060 0.000 1.025 75 T CA -0.126 62.019 62.100 0.074 0.000 1.020 75 T CB 1.931 70.837 68.868 0.064 0.000 1.317 75 T HN 0.999 nan 8.240 nan 0.000 0.538 76 G N 0.917 109.772 108.800 0.091 0.000 2.754 76 G HA2 0.226 4.184 3.960 -0.004 0.000 0.241 76 G HA3 0.226 4.184 3.960 -0.004 0.000 0.241 76 G C -0.842 174.140 174.900 0.136 0.000 1.281 76 G CA 0.681 45.828 45.100 0.077 0.000 0.971 76 G HN 1.718 nan 8.290 nan 0.000 0.569 77 K N -1.396 119.095 120.400 0.152 0.000 2.610 77 K HA 0.784 5.101 4.320 -0.004 0.000 0.278 77 K C -0.294 176.451 176.600 0.241 0.000 0.964 77 K CA 0.338 56.754 56.287 0.215 0.000 0.859 77 K CB 1.012 33.580 32.500 0.112 0.000 1.434 77 K HN 2.102 nan 8.250 nan 0.000 0.410 78 A N 1.117 124.173 122.820 0.393 0.000 2.563 78 A HA 0.414 4.732 4.320 -0.004 0.000 0.256 78 A C 1.344 179.006 177.584 0.131 0.000 1.056 78 A CA 1.273 53.523 52.037 0.354 0.000 0.775 78 A CB -1.668 17.554 19.000 0.369 0.000 0.973 78 A HN 2.025 nan 8.150 nan 0.000 0.516 79 G N 0.764 109.593 108.800 0.049 0.000 2.144 79 G HA2 0.239 4.196 3.960 -0.004 0.000 0.218 79 G HA3 0.239 4.196 3.960 -0.004 0.000 0.218 79 G C 0.470 175.365 174.900 -0.007 0.000 0.988 79 G CA 0.614 45.719 45.100 0.010 0.000 0.659 79 G HN 2.474 nan 8.290 nan 0.000 0.522 80 A N -0.391 122.419 122.820 -0.015 0.000 2.554 80 A HA 0.507 4.825 4.320 -0.004 0.000 0.203 80 A C 0.424 177.987 177.584 -0.036 0.000 1.559 80 A CA 0.792 52.816 52.037 -0.021 0.000 1.389 80 A CB -0.515 18.487 19.000 0.002 0.000 1.071 80 A HN 1.276 nan 8.150 nan 0.000 0.521 81 Q N 1.084 120.833 119.800 -0.085 0.000 2.352 81 Q HA 0.473 4.810 4.340 -0.004 0.000 0.260 81 Q C -0.705 175.218 176.000 -0.128 0.000 0.976 81 Q CA -0.119 55.604 55.803 -0.133 0.000 0.881 81 Q CB 1.043 29.581 28.738 -0.333 0.000 1.235 81 Q HN 0.193 nan 8.270 nan 0.000 0.419 82 K N 2.660 123.005 120.400 -0.091 0.000 2.172 82 K HA 0.328 4.646 4.320 -0.004 0.000 0.276 82 K C -0.063 176.484 176.600 -0.089 0.000 1.013 82 K CA -0.282 55.965 56.287 -0.068 0.000 0.913 82 K CB 1.637 34.123 32.500 -0.025 0.000 1.055 82 K HN 0.922 nan 8.250 nan 0.000 0.461 83 T N -2.302 112.200 114.554 -0.086 0.000 2.888 83 T HA 0.555 4.902 4.350 -0.004 0.000 0.288 83 T C -0.220 174.449 174.700 -0.051 0.000 1.063 83 T CA -0.847 61.202 62.100 -0.085 0.000 1.010 83 T CB 1.388 70.180 68.868 -0.128 0.000 1.214 83 T HN 0.396 nan 8.240 nan 0.000 0.533 84 S N 0.349 116.024 115.700 -0.043 0.000 2.708 84 S HA 0.335 4.803 4.470 -0.004 0.000 0.141 84 S C -0.328 174.219 174.600 -0.087 0.000 1.349 84 S CA -0.807 57.367 58.200 -0.043 0.000 1.206 84 S CB -0.963 62.238 63.200 0.001 0.000 1.603 84 S HN 0.779 nan 8.310 nan 0.000 0.415 85 I N 2.576 123.078 120.570 -0.113 0.000 2.598 85 I HA 0.218 4.386 4.170 -0.004 0.000 0.284 85 I C 0.281 176.230 176.117 -0.280 0.000 1.140 85 I CA 0.457 61.645 61.300 -0.186 0.000 1.420 85 I CB 0.368 38.276 38.000 -0.153 0.000 1.387 85 I HN 0.277 nan 8.210 nan 0.000 0.553 86 K N 5.670 125.804 120.400 -0.443 0.000 2.443 86 K HA 0.544 4.862 4.320 -0.004 0.000 0.251 86 K C -0.862 175.143 176.600 -0.991 0.000 0.972 86 K CA -0.883 55.063 56.287 -0.569 0.000 0.833 86 K CB 2.095 34.303 32.500 -0.488 0.000 1.317 86 K HN 0.458 nan 8.250 nan 0.000 0.441 87 H N 1.346 119.979 119.070 -0.727 0.000 2.524 87 H HA 0.457 5.010 4.556 -0.004 0.000 0.353 87 H C -0.381 174.352 175.328 -0.990 0.000 1.136 87 H CA -0.378 55.246 56.048 -0.707 0.000 1.193 87 H CB 1.600 31.147 29.762 -0.358 0.000 1.558 87 H HN 0.454 nan 8.280 nan 0.000 0.515 88 H N 0.102 118.902 119.070 -0.450 0.000 2.930 88 H HA 0.448 5.002 4.556 -0.004 0.000 0.371 88 H C -0.533 174.564 175.328 -0.385 0.000 1.169 88 H CA -0.744 54.985 56.048 -0.532 0.000 1.157 88 H CB 2.118 31.275 29.762 -1.008 0.000 1.789 88 H HN 0.718 nan 8.280 nan 0.000 0.547 89 A N 1.745 124.534 122.820 -0.053 0.000 2.302 89 A HA 0.611 4.929 4.320 -0.004 0.000 0.285 89 A C -0.207 177.445 177.584 0.113 0.000 1.105 89 A CA -0.515 51.536 52.037 0.023 0.000 0.816 89 A CB 0.536 19.550 19.000 0.024 0.000 1.067 89 A HN 0.358 nan 8.150 nan 0.000 0.489 90 V N 0.596 120.596 119.914 0.144 0.000 2.638 90 V HA 0.688 4.806 4.120 -0.004 0.000 0.306 90 V C -0.344 175.818 176.094 0.113 0.000 1.052 90 V CA -0.567 61.806 62.300 0.123 0.000 0.885 90 V CB 1.466 33.382 31.823 0.154 0.000 0.999 90 V HN 0.814 nan 8.190 nan 0.000 0.424 91 S N 4.426 120.200 115.700 0.123 0.000 2.672 91 S HA 0.697 5.164 4.470 -0.004 0.000 0.291 91 S C -2.654 172.117 174.600 0.284 0.000 1.145 91 S CA -0.890 57.415 58.200 0.175 0.000 1.013 91 S CB 1.888 65.156 63.200 0.113 0.000 1.017 91 S HN 0.688 nan 8.310 nan 0.000 0.487 92 P HA 0.384 nan 4.420 nan 0.000 0.273 92 P C -0.368 177.105 177.300 0.288 0.000 1.250 92 P CA -0.529 62.685 63.100 0.190 0.000 0.793 92 P CB 0.275 32.030 31.700 0.092 0.000 1.011 93 A N 0.957 123.881 122.820 0.174 0.000 2.555 93 A HA 0.253 4.570 4.320 -0.004 0.000 0.233 93 A C 1.668 179.380 177.584 0.214 0.000 1.060 93 A CA 0.501 52.635 52.037 0.161 0.000 0.759 93 A CB -0.697 18.357 19.000 0.091 0.000 0.995 93 A HN 0.611 nan 8.150 nan 0.000 0.506 94 A N 1.470 124.423 122.820 0.222 0.000 2.084 94 A HA -0.168 4.150 4.320 -0.004 0.000 0.221 94 A C 1.427 179.092 177.584 0.135 0.000 1.161 94 A CA 1.989 54.185 52.037 0.265 0.000 0.653 94 A CB -0.449 18.679 19.000 0.213 0.000 0.802 94 A HN 0.928 nan 8.150 nan 0.000 0.457 95 D N -1.993 118.446 120.400 0.065 0.000 2.340 95 D HA 0.012 4.649 4.640 -0.004 0.000 0.217 95 D C 0.956 177.252 176.300 -0.006 0.000 1.081 95 D CA 0.184 54.189 54.000 0.007 0.000 0.842 95 D CB -0.060 40.738 40.800 -0.004 0.000 0.934 95 D HN 0.366 nan 8.370 nan 0.000 0.511 96 Q N 0.085 119.890 119.800 0.008 0.000 2.189 96 Q HA 0.495 4.833 4.340 -0.004 0.000 0.223 96 Q C 0.086 176.060 176.000 -0.043 0.000 0.828 96 Q CA -0.012 55.787 55.803 -0.007 0.000 0.967 96 Q CB 1.966 30.716 28.738 0.021 0.000 1.139 96 Q HN 0.410 nan 8.270 nan 0.000 0.497 97 A N -0.132 122.630 122.820 -0.096 0.000 2.597 97 A HA 0.602 4.920 4.320 -0.004 0.000 0.292 97 A C -1.556 175.882 177.584 -0.243 0.000 1.057 97 A CA -0.764 51.181 52.037 -0.152 0.000 0.674 97 A CB 0.251 19.136 19.000 -0.191 0.000 1.278 97 A HN 0.061 nan 8.150 nan 0.000 0.416 98 F N 1.922 121.772 119.950 -0.167 0.000 2.429 98 F HA 0.509 5.033 4.527 -0.005 0.000 0.348 98 F C 1.040 176.689 175.800 -0.251 0.000 1.109 98 F CA 1.258 59.188 58.000 -0.117 0.000 1.232 98 F CB 0.801 39.753 39.000 -0.080 0.000 1.157 98 F HN 0.481 nan 8.300 nan 0.000 0.564 99 H N 0.272 119.420 119.070 0.131 0.000 2.961 99 H HA 0.278 4.832 4.556 -0.004 0.000 0.371 99 H C -0.965 174.233 175.328 -0.216 0.000 1.190 99 H CA -0.814 55.154 56.048 -0.133 0.000 1.138 99 H CB 2.130 31.631 29.762 -0.435 0.000 1.816 99 H HN 0.347 nan 8.280 nan 0.000 0.551 100 T N 3.314 117.799 114.554 -0.115 0.000 2.781 100 T HA 0.271 4.618 4.350 -0.004 0.000 0.305 100 T C -0.336 174.248 174.700 -0.192 0.000 1.001 100 T CA -0.430 61.612 62.100 -0.096 0.000 0.950 100 T CB -0.556 68.339 68.868 0.045 0.000 0.955 100 T HN 0.199 nan 8.240 nan 0.000 0.471 101 Y N 1.526 121.856 120.300 0.050 0.000 2.313 101 Y HA 0.580 5.127 4.550 -0.004 0.000 0.332 101 Y C 0.969 176.928 175.900 0.098 0.000 1.071 101 Y CA -0.620 57.502 58.100 0.037 0.000 1.169 101 Y CB 1.414 39.877 38.460 0.007 0.000 1.192 101 Y HN 0.734 nan 8.280 nan 0.000 0.487 102 G N 3.645 112.572 108.800 0.212 0.000 2.591 102 G HA2 0.704 4.662 3.960 -0.004 0.000 0.306 102 G HA3 0.704 4.662 3.960 -0.004 0.000 0.306 102 G C -1.743 173.232 174.900 0.125 0.000 1.334 102 G CA -0.794 44.408 45.100 0.171 0.000 0.981 102 G HN 0.535 nan 8.290 nan 0.000 0.491 103 L N 1.053 122.334 121.223 0.096 0.000 2.365 103 L HA 0.589 4.927 4.340 -0.004 0.000 0.273 103 L C -0.424 176.475 176.870 0.047 0.000 1.000 103 L CA -0.739 54.086 54.840 -0.027 0.000 0.819 103 L CB 2.578 44.599 42.059 -0.063 0.000 1.284 103 L HN 0.505 nan 8.230 nan 0.000 0.418 104 E N 2.149 122.330 120.200 -0.033 0.000 2.256 104 E HA 0.346 4.693 4.350 -0.004 0.000 0.268 104 E C -1.898 174.783 176.600 0.134 0.000 0.877 104 E CA -0.656 55.733 56.400 -0.019 0.000 0.757 104 E CB 2.824 32.539 29.700 0.026 0.000 1.183 104 E HN 0.395 nan 8.360 nan 0.000 0.418 105 W N 4.125 125.406 121.300 -0.032 0.000 2.756 105 W HA 0.381 5.039 4.660 -0.004 0.000 0.333 105 W C -1.127 175.232 176.519 -0.265 0.000 1.025 105 W CA -0.559 56.725 57.345 -0.102 0.000 1.246 105 W CB 0.951 30.447 29.460 0.060 0.000 1.358 105 W HN 0.536 nan 8.180 nan 0.000 0.444 106 T N 2.674 116.810 114.554 -0.698 0.000 2.807 106 T HA 0.602 4.950 4.350 -0.004 0.000 0.277 106 T C -2.170 171.700 174.700 -1.383 0.000 1.006 106 T CA -1.739 59.474 62.100 -1.478 0.000 1.006 106 T CB 2.358 70.378 68.868 -1.414 0.000 1.274 106 T HN 0.220 nan 8.240 nan 0.000 0.569 107 P HA 0.087 nan 4.420 nan 0.000 0.229 107 P C 0.632 177.756 177.300 -0.293 0.000 1.160 107 P CA 0.705 63.328 63.100 -0.795 0.000 0.777 107 P CB 0.087 31.445 31.700 -0.570 0.000 0.814 108 N N -1.062 117.462 118.700 -0.293 0.000 2.414 108 N HA 0.038 4.776 4.740 -0.004 0.000 0.177 108 N C 0.491 176.059 175.510 0.097 0.000 1.062 108 N CA 0.474 53.498 53.050 -0.043 0.000 0.890 108 N CB 0.228 38.745 38.487 0.049 0.000 1.070 108 N HN 0.338 nan 8.380 nan 0.000 0.454 109 Y N -2.070 118.235 120.300 0.008 0.000 2.625 109 Y HA 0.714 5.262 4.550 -0.004 0.000 0.338 109 Y C -1.200 174.769 175.900 0.115 0.000 1.123 109 Y CA -1.284 56.865 58.100 0.081 0.000 1.046 109 Y CB 0.850 39.361 38.460 0.086 0.000 1.299 109 Y HN -0.357 nan 8.280 nan 0.000 0.464 110 V N 2.909 123.018 119.914 0.326 0.000 2.680 110 V HA 0.675 4.792 4.120 -0.004 0.000 0.309 110 V C -0.745 175.483 176.094 0.224 0.000 1.052 110 V CA -0.860 61.503 62.300 0.105 0.000 0.908 110 V CB 1.887 33.609 31.823 -0.168 0.000 1.001 110 V HN 0.855 nan 8.190 nan 0.000 0.431 111 R N 3.350 123.907 120.500 0.096 0.000 2.621 111 R HA 0.432 4.770 4.340 -0.004 0.000 0.284 111 R C -1.885 174.496 176.300 0.135 0.000 0.998 111 R CA -0.548 55.717 56.100 0.274 0.000 0.895 111 R CB 1.757 32.265 30.300 0.347 0.000 1.195 111 R HN 0.708 nan 8.270 nan 0.000 0.450 112 W N 2.909 124.286 121.300 0.128 0.000 2.520 112 W HA 0.357 5.014 4.660 -0.005 0.000 0.323 112 W C -0.236 176.329 176.519 0.077 0.000 1.062 112 W CA -0.655 56.755 57.345 0.108 0.000 1.215 112 W CB 2.323 31.842 29.460 0.099 0.000 1.340 112 W HN 0.578 nan 8.180 nan 0.000 0.516 113 T N -0.860 113.871 114.554 0.294 0.000 2.900 113 T HA 0.692 5.040 4.350 -0.004 0.000 0.303 113 T C -1.344 173.418 174.700 0.103 0.000 1.142 113 T CA -0.740 61.464 62.100 0.172 0.000 1.007 113 T CB 2.052 70.989 68.868 0.115 0.000 1.156 113 T HN 0.081 nan 8.240 nan 0.000 0.490 114 V N 2.089 122.024 119.914 0.035 0.000 2.623 114 V HA 0.418 4.535 4.120 -0.004 0.000 0.304 114 V C -0.669 175.397 176.094 -0.047 0.000 1.054 114 V CA -0.816 61.414 62.300 -0.117 0.000 0.882 114 V CB 1.446 33.163 31.823 -0.177 0.000 1.002 114 V HN 1.140 nan 8.190 nan 0.000 0.424 115 D N 3.875 124.248 120.400 -0.045 0.000 2.708 115 D HA -0.200 4.438 4.640 -0.004 0.000 0.236 115 D C 1.364 177.700 176.300 0.061 0.000 1.146 115 D CA 1.701 55.728 54.000 0.044 0.000 0.662 115 D CB -1.010 39.840 40.800 0.084 0.000 1.059 115 D HN 1.541 nan 8.370 nan 0.000 0.428 116 G N -0.400 108.437 108.800 0.063 0.000 2.175 116 G HA2 -0.371 3.586 3.960 -0.004 0.000 0.265 116 G HA3 -0.371 3.586 3.960 -0.004 0.000 0.265 116 G C 0.184 175.121 174.900 0.061 0.000 0.979 116 G CA 0.819 45.959 45.100 0.067 0.000 0.663 116 G HN 0.524 nan 8.290 nan 0.000 0.533 117 Q N -0.037 119.798 119.800 0.059 0.000 2.282 117 Q HA 0.526 4.863 4.340 -0.004 0.000 0.260 117 Q C 0.048 176.092 176.000 0.073 0.000 0.964 117 Q CA -0.589 55.250 55.803 0.060 0.000 0.880 117 Q CB 1.751 30.521 28.738 0.054 0.000 1.286 117 Q HN 0.484 nan 8.270 nan 0.000 0.445 118 E N 1.477 121.721 120.200 0.073 0.000 2.360 118 E HA 0.101 4.449 4.350 -0.004 0.000 0.269 118 E C 0.086 176.729 176.600 0.072 0.000 1.022 118 E CA -0.121 56.334 56.400 0.091 0.000 0.887 118 E CB 0.857 30.606 29.700 0.082 0.000 0.990 118 E HN 0.532 nan 8.360 nan 0.000 0.426 119 V N 2.087 122.039 119.914 0.063 0.000 3.398 119 V HA 0.436 4.553 4.120 -0.004 0.000 0.298 119 V C 0.015 176.040 176.094 -0.115 0.000 1.496 119 V CA -0.077 62.193 62.300 -0.050 0.000 1.044 119 V CB 0.219 31.939 31.823 -0.172 0.000 0.880 119 V HN 0.692 nan 8.190 nan 0.000 0.443 120 R N 0.835 121.354 120.500 0.033 0.000 2.907 120 R HA 0.415 4.753 4.340 -0.004 0.000 0.246 120 R C -2.031 174.471 176.300 0.337 0.000 1.082 120 R CA -0.415 55.733 56.100 0.080 0.000 1.003 120 R CB 1.347 31.519 30.300 -0.213 0.000 1.261 120 R HN 0.318 nan 8.270 nan 0.000 0.474 121 K N 2.901 123.468 120.400 0.279 0.000 2.565 121 K HA 0.378 4.695 4.320 -0.004 0.000 0.249 121 K C -1.687 175.100 176.600 0.311 0.000 0.958 121 K CA -0.484 56.006 56.287 0.339 0.000 0.806 121 K CB 2.325 34.920 32.500 0.157 0.000 1.194 121 K HN 0.608 nan 8.250 nan 0.000 0.434 122 T N 2.845 117.654 114.554 0.425 0.000 2.779 122 T HA 0.218 4.565 4.350 -0.004 0.000 0.280 122 T C -1.025 173.843 174.700 0.281 0.000 0.987 122 T CA -0.505 61.786 62.100 0.318 0.000 0.966 122 T CB 1.382 70.472 68.868 0.371 0.000 0.933 122 T HN 0.578 nan 8.240 nan 0.000 0.442 123 E N 2.066 122.388 120.200 0.202 0.000 2.183 123 E HA 0.625 4.973 4.350 -0.004 0.000 0.271 123 E C 0.735 177.421 176.600 0.143 0.000 0.919 123 E CA 0.381 56.893 56.400 0.187 0.000 0.781 123 E CB 0.863 30.646 29.700 0.138 0.000 1.140 123 E HN 0.860 nan 8.360 nan 0.000 0.402 124 G N 2.965 111.845 108.800 0.134 0.000 2.575 124 G HA2 -0.001 3.956 3.960 -0.004 0.000 0.267 124 G HA3 -0.001 3.956 3.960 -0.004 0.000 0.267 124 G C 0.910 175.872 174.900 0.103 0.000 1.264 124 G CA 0.199 45.361 45.100 0.102 0.000 0.935 124 G HN 1.696 nan 8.290 nan 0.000 0.568 125 G N -1.369 107.480 108.800 0.083 0.000 2.672 125 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.324 125 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.324 125 G C 1.297 176.247 174.900 0.085 0.000 1.286 125 G CA 1.774 46.920 45.100 0.077 0.000 1.004 125 G HN 1.585 nan 8.290 nan 0.000 0.548 126 Q N -0.414 119.439 119.800 0.088 0.000 2.152 126 Q HA -0.106 4.231 4.340 -0.004 0.000 0.206 126 Q C 2.962 179.028 176.000 0.111 0.000 0.985 126 Q CA 1.967 57.824 55.803 0.090 0.000 0.863 126 Q CB -0.333 28.459 28.738 0.090 0.000 0.904 126 Q HN 0.491 nan 8.270 nan 0.000 0.422 127 V N 0.638 120.632 119.914 0.133 0.000 2.317 127 V HA -0.321 3.796 4.120 -0.004 0.000 0.251 127 V C 2.139 178.334 176.094 0.169 0.000 1.065 127 V CA 2.089 64.484 62.300 0.158 0.000 1.049 127 V CB -0.595 31.326 31.823 0.163 0.000 0.651 127 V HN 0.330 nan 8.190 nan 0.000 0.450 128 S N 0.306 116.084 115.700 0.130 0.000 2.442 128 S HA -0.119 4.349 4.470 -0.004 0.000 0.236 128 S C 1.421 176.101 174.600 0.133 0.000 1.007 128 S CA 1.055 59.328 58.200 0.122 0.000 0.965 128 S CB -0.332 62.922 63.200 0.089 0.000 0.773 128 S HN 0.671 nan 8.310 nan 0.000 0.504 129 N N 1.039 119.814 118.700 0.125 0.000 2.251 129 N HA 0.202 4.939 4.740 -0.004 0.000 0.217 129 N C -0.439 175.150 175.510 0.132 0.000 1.124 129 N CA 0.113 53.232 53.050 0.114 0.000 0.843 129 N CB 0.265 38.803 38.487 0.086 0.000 1.024 129 N HN 0.359 nan 8.380 nan 0.000 0.501 130 L N 1.807 123.145 121.223 0.192 0.000 2.598 130 L HA 0.157 4.494 4.340 -0.004 0.000 0.241 130 L C 0.543 177.630 176.870 0.362 0.000 1.244 130 L CA -0.283 54.682 54.840 0.208 0.000 1.198 130 L CB -0.490 41.685 42.059 0.194 0.000 1.448 130 L HN 0.006 nan 8.230 nan 0.000 0.406 131 T N -2.070 112.614 114.554 0.218 0.000 2.899 131 T HA 0.646 4.993 4.350 -0.004 0.000 0.295 131 T C 0.862 175.653 174.700 0.151 0.000 1.033 131 T CA 0.241 62.448 62.100 0.179 0.000 1.084 131 T CB 2.066 70.994 68.868 0.100 0.000 0.979 131 T HN 0.638 nan 8.240 nan 0.000 0.532 132 G N 1.875 110.728 108.800 0.089 0.000 2.562 132 G HA2 -0.026 3.932 3.960 -0.004 0.000 0.250 132 G HA3 -0.026 3.932 3.960 -0.004 0.000 0.250 132 G C 0.067 175.036 174.900 0.115 0.000 1.269 132 G CA 0.082 45.207 45.100 0.042 0.000 0.919 132 G HN 1.889 nan 8.290 nan 0.000 0.574 133 T N -2.019 112.591 114.554 0.093 0.000 2.944 133 T HA 0.772 5.120 4.350 -0.004 0.000 0.284 133 T C -0.238 174.540 174.700 0.129 0.000 1.010 133 T CA -0.098 62.103 62.100 0.169 0.000 1.025 133 T CB 2.157 71.061 68.868 0.061 0.000 1.079 133 T HN 0.920 nan 8.240 nan 0.000 0.516 134 Q N -0.433 119.475 119.800 0.179 0.000 2.340 134 Q HA 0.580 4.917 4.340 -0.004 0.000 0.276 134 Q C -0.477 175.538 176.000 0.024 0.000 1.048 134 Q CA -1.240 54.547 55.803 -0.027 0.000 0.832 134 Q CB 2.578 31.154 28.738 -0.270 0.000 1.373 134 Q HN 1.030 nan 8.270 nan 0.000 0.409 135 G N 0.565 109.348 108.800 -0.028 0.000 2.491 135 G HA2 0.600 4.558 3.960 -0.004 0.000 0.327 135 G HA3 0.600 4.558 3.960 -0.004 0.000 0.327 135 G C -1.468 173.376 174.900 -0.093 0.000 1.189 135 G CA -0.474 44.641 45.100 0.026 0.000 0.956 135 G HN 0.374 nan 8.290 nan 0.000 0.491 136 L N 0.125 121.330 121.223 -0.030 0.000 2.282 136 L HA 0.685 5.023 4.340 -0.004 0.000 0.288 136 L C 0.214 177.038 176.870 -0.077 0.000 1.033 136 L CA -0.538 54.209 54.840 -0.156 0.000 0.807 136 L CB 0.879 42.976 42.059 0.063 0.000 1.209 136 L HN 0.537 nan 8.230 nan 0.000 0.423 137 R N 4.120 124.284 120.500 -0.559 0.000 2.807 137 R HA 0.722 5.059 4.340 -0.004 0.000 0.276 137 R C -1.662 174.186 176.300 -0.755 0.000 0.979 137 R CA -0.600 55.156 56.100 -0.574 0.000 0.928 137 R CB 2.023 31.686 30.300 -1.063 0.000 1.191 137 R HN 0.470 nan 8.270 nan 0.000 0.471 138 F N 1.211 121.187 119.950 0.043 0.000 2.574 138 F HA 0.384 4.909 4.527 -0.004 0.000 0.313 138 F C -0.304 175.626 175.800 0.217 0.000 1.130 138 F CA -0.982 57.113 58.000 0.159 0.000 0.936 138 F CB 1.883 40.906 39.000 0.039 0.000 1.219 138 F HN 0.547 nan 8.300 nan 0.000 0.445 139 N N 2.409 121.379 118.700 0.451 0.000 2.525 139 N HA 0.704 5.441 4.740 -0.004 0.000 0.270 139 N C -2.199 173.471 175.510 0.266 0.000 1.321 139 N CA -0.839 52.402 53.050 0.317 0.000 0.797 139 N CB 2.303 40.984 38.487 0.322 0.000 1.529 139 N HN 0.747 nan 8.380 nan 0.000 0.491 140 L N 1.217 122.568 121.223 0.213 0.000 2.541 140 L HA 0.586 4.923 4.340 -0.004 0.000 0.266 140 L C -1.705 175.282 176.870 0.195 0.000 0.966 140 L CA -0.426 54.489 54.840 0.126 0.000 0.871 140 L CB 0.721 42.757 42.059 -0.038 0.000 1.232 140 L HN 0.889 nan 8.230 nan 0.000 0.408 141 W N 2.717 123.939 121.300 -0.130 0.000 3.019 141 W HA 0.656 5.313 4.660 -0.005 0.000 0.412 141 W C -1.805 174.611 176.519 -0.171 0.000 1.087 141 W CA -1.132 56.113 57.345 -0.166 0.000 1.170 141 W CB 1.299 30.650 29.460 -0.183 0.000 1.483 141 W HN 0.419 nan 8.180 nan 0.000 0.606 142 S N 0.834 116.413 115.700 -0.201 0.000 2.571 142 S HA 0.506 4.973 4.470 -0.004 0.000 0.284 142 S C -1.106 173.281 174.600 -0.354 0.000 1.128 142 S CA -0.199 57.742 58.200 -0.432 0.000 0.970 142 S CB 1.575 64.509 63.200 -0.443 0.000 1.039 142 S HN 0.646 nan 8.310 nan 0.000 0.485 143 S N 2.549 117.953 115.700 -0.494 0.000 2.617 143 S HA 0.394 4.862 4.470 -0.004 0.000 0.283 143 S C 0.875 175.452 174.600 -0.040 0.000 1.189 143 S CA -0.468 57.657 58.200 -0.126 0.000 1.036 143 S CB 0.955 64.117 63.200 -0.064 0.000 1.014 143 S HN 0.810 nan 8.310 nan 0.000 0.522 144 E N 1.737 121.987 120.200 0.082 0.000 2.358 144 E HA -0.019 4.328 4.350 -0.004 0.000 0.195 144 E C 0.295 176.944 176.600 0.083 0.000 1.010 144 E CA 0.248 56.675 56.400 0.045 0.000 0.856 144 E CB 0.070 29.809 29.700 0.066 0.000 0.795 144 E HN 0.484 nan 8.360 nan 0.000 0.504 145 S N 0.765 116.559 115.700 0.157 0.000 3.065 145 S HA 0.234 4.702 4.470 -0.004 0.000 0.311 145 S C 1.056 175.741 174.600 0.143 0.000 1.204 145 S CA -0.075 58.231 58.200 0.176 0.000 1.040 145 S CB 0.345 63.711 63.200 0.277 0.000 1.436 145 S HN 0.281 nan 8.310 nan 0.000 0.532 146 A N 4.728 127.595 122.820 0.078 0.000 2.019 146 A HA 0.098 4.416 4.320 -0.004 0.000 0.219 146 A C 2.381 179.997 177.584 0.053 0.000 1.164 146 A CA 1.508 53.570 52.037 0.042 0.000 0.644 146 A CB -0.960 18.059 19.000 0.030 0.000 0.805 146 A HN 1.077 nan 8.150 nan 0.000 0.449 147 A N -1.479 121.393 122.820 0.087 0.000 1.940 147 A HA -0.161 4.157 4.320 -0.004 0.000 0.219 147 A C 1.939 179.614 177.584 0.150 0.000 1.176 147 A CA 1.676 53.768 52.037 0.091 0.000 0.631 147 A CB -0.659 18.390 19.000 0.082 0.000 0.814 147 A HN 0.901 nan 8.150 nan 0.000 0.446 148 W N 0.352 121.633 121.300 -0.031 0.000 2.525 148 W HA 0.024 4.682 4.660 -0.003 0.000 0.288 148 W C 1.824 178.307 176.519 -0.060 0.000 1.200 148 W CA 1.995 59.317 57.345 -0.039 0.000 1.349 148 W CB -0.119 29.323 29.460 -0.030 0.000 1.102 148 W HN 0.270 nan 8.180 nan 0.000 0.558 149 V N -0.932 118.871 119.914 -0.185 0.000 3.621 149 V HA 0.633 4.750 4.120 -0.004 0.000 0.263 149 V C 0.785 176.745 176.094 -0.223 0.000 1.272 149 V CA 0.527 62.581 62.300 -0.411 0.000 1.080 149 V CB -0.467 31.020 31.823 -0.559 0.000 0.816 149 V HN 0.561 nan 8.190 nan 0.000 0.451 150 G N 0.130 108.863 108.800 -0.111 0.000 2.612 150 G HA2 -0.052 3.906 3.960 -0.004 0.000 0.686 150 G HA3 -0.052 3.906 3.960 -0.004 0.000 0.686 150 G C -0.877 173.993 174.900 -0.050 0.000 1.274 150 G CA -0.591 44.463 45.100 -0.077 0.000 0.849 150 G HN 0.406 nan 8.290 nan 0.000 0.595 151 Q N -0.898 118.878 119.800 -0.039 0.000 2.349 151 Q HA 0.242 4.579 4.340 -0.004 0.000 0.287 151 Q C 0.330 176.319 176.000 -0.017 0.000 1.044 151 Q CA -0.137 55.656 55.803 -0.017 0.000 0.918 151 Q CB 0.597 29.314 28.738 -0.035 0.000 1.242 151 Q HN 0.676 nan 8.270 nan 0.000 0.405 152 F N 3.346 123.220 119.950 -0.127 0.000 2.462 152 F HA 0.007 4.531 4.527 -0.004 0.000 0.360 152 F C 0.256 175.964 175.800 -0.154 0.000 1.134 152 F CA -0.906 56.990 58.000 -0.173 0.000 1.148 152 F CB 0.272 39.150 39.000 -0.204 0.000 1.147 152 F HN 0.310 nan 8.300 nan 0.000 0.550 153 D N 5.447 125.410 120.400 -0.730 0.000 2.551 153 D HA -0.025 4.612 4.640 -0.004 0.000 0.223 153 D C 1.272 177.035 176.300 -0.895 0.000 1.144 153 D CA 0.229 53.854 54.000 -0.624 0.000 1.025 153 D CB -0.032 40.554 40.800 -0.356 0.000 1.085 153 D HN 0.842 nan 8.370 nan 0.000 0.506 154 E N 0.835 120.394 120.200 -1.068 0.000 2.265 154 E HA -0.185 4.162 4.350 -0.004 0.000 0.196 154 E C 1.379 177.795 176.600 -0.308 0.000 0.996 154 E CA 0.838 56.760 56.400 -0.796 0.000 0.832 154 E CB 0.269 29.738 29.700 -0.385 0.000 0.756 154 E HN 0.375 nan 8.360 nan 0.000 0.491 155 S N -0.276 115.280 115.700 -0.241 0.000 2.555 155 S HA -0.005 4.462 4.470 -0.004 0.000 0.230 155 S C 1.530 176.066 174.600 -0.107 0.000 0.978 155 S CA 0.230 58.358 58.200 -0.120 0.000 0.934 155 S CB 0.104 63.247 63.200 -0.096 0.000 0.766 155 S HN 0.087 nan 8.310 nan 0.000 0.533 156 K N 0.889 121.187 120.400 -0.170 0.000 2.361 156 K HA 0.333 4.651 4.320 -0.004 0.000 0.196 156 K C 0.700 177.254 176.600 -0.077 0.000 1.039 156 K CA -0.025 56.189 56.287 -0.120 0.000 1.001 156 K CB -0.322 32.083 32.500 -0.158 0.000 0.795 156 K HN 0.464 nan 8.250 nan 0.000 0.495 157 L N 3.658 124.834 121.223 -0.078 0.000 2.467 157 L HA 0.096 4.434 4.340 -0.004 0.000 0.270 157 L C -1.704 175.188 176.870 0.038 0.000 1.205 157 L CA -1.446 53.383 54.840 -0.018 0.000 0.828 157 L CB -0.197 41.902 42.059 0.068 0.000 1.101 157 L HN -0.015 nan 8.230 nan 0.000 0.479 158 P HA 0.333 nan 4.420 nan 0.000 0.277 158 P C -1.165 176.010 177.300 -0.208 0.000 1.240 158 P CA -0.366 62.684 63.100 -0.083 0.000 0.798 158 P CB 1.407 33.129 31.700 0.037 0.000 0.979 159 L N 2.150 123.063 121.223 -0.516 0.000 2.362 159 L HA 0.555 4.892 4.340 -0.004 0.000 0.271 159 L C -0.444 175.903 176.870 -0.871 0.000 1.002 159 L CA -0.790 53.792 54.840 -0.429 0.000 0.818 159 L CB 1.313 43.221 42.059 -0.251 0.000 1.298 159 L HN 0.296 nan 8.230 nan 0.000 0.420 160 F N 0.561 120.365 119.950 -0.243 0.000 2.556 160 F HA 0.446 4.969 4.527 -0.005 0.000 0.314 160 F C -0.045 175.277 175.800 -0.796 0.000 1.106 160 F CA -0.591 57.066 58.000 -0.571 0.000 0.911 160 F CB 2.000 40.514 39.000 -0.811 0.000 1.190 160 F HN 0.365 nan 8.300 nan 0.000 0.448 161 Q N 2.662 122.061 119.800 -0.668 0.000 2.266 161 Q HA 0.660 4.997 4.340 -0.004 0.000 0.261 161 Q C -1.991 173.498 176.000 -0.851 0.000 0.985 161 Q CA -0.560 54.894 55.803 -0.581 0.000 0.873 161 Q CB 1.474 30.007 28.738 -0.341 0.000 1.306 161 Q HN 0.609 nan 8.270 nan 0.000 0.447 162 F N 3.269 123.090 119.950 -0.215 0.000 2.493 162 F HA 0.508 5.031 4.527 -0.006 0.000 0.329 162 F C -0.358 175.396 175.800 -0.076 0.000 1.126 162 F CA -0.747 57.160 58.000 -0.155 0.000 0.937 162 F CB 1.434 40.404 39.000 -0.049 0.000 1.146 162 F HN 0.365 nan 8.300 nan 0.000 0.442 163 I N 2.983 123.539 120.570 -0.022 0.000 2.355 163 I HA 0.232 4.399 4.170 -0.004 0.000 0.288 163 I C 0.468 176.632 176.117 0.077 0.000 0.999 163 I CA -0.496 60.748 61.300 -0.094 0.000 1.163 163 I CB 1.501 39.202 38.000 -0.498 0.000 1.316 163 I HN 0.615 nan 8.210 nan 0.000 0.454 164 N N 7.387 126.169 118.700 0.136 0.000 2.148 164 N HA 0.028 4.765 4.740 -0.004 0.000 0.186 164 N C -0.476 175.267 175.510 0.388 0.000 1.031 164 N CA 1.291 54.423 53.050 0.137 0.000 0.848 164 N CB 0.502 38.897 38.487 -0.154 0.000 1.005 164 N HN 0.666 nan 8.380 nan 0.000 0.427 165 W N -1.531 119.964 121.300 0.325 0.000 3.066 165 W HA 0.594 5.251 4.660 -0.004 0.000 0.330 165 W C -1.752 174.948 176.519 0.302 0.000 1.253 165 W CA -0.773 56.728 57.345 0.259 0.000 1.187 165 W CB 0.496 30.006 29.460 0.084 0.000 1.434 165 W HN -0.381 nan 8.180 nan 0.000 0.572 166 V N 1.774 122.085 119.914 0.661 0.000 2.709 166 V HA 0.467 4.584 4.120 -0.004 0.000 0.308 166 V C -0.546 175.816 176.094 0.447 0.000 1.062 166 V CA -0.959 61.711 62.300 0.617 0.000 0.901 166 V CB 2.172 34.435 31.823 0.733 0.000 1.003 166 V HN 0.503 nan 8.190 nan 0.000 0.425 167 K N 2.783 123.389 120.400 0.343 0.000 2.378 167 K HA 0.824 5.142 4.320 -0.004 0.000 0.252 167 K C -1.603 174.845 176.600 -0.255 0.000 0.931 167 K CA -0.678 55.574 56.287 -0.059 0.000 0.794 167 K CB 2.637 35.129 32.500 -0.013 0.000 1.181 167 K HN 0.405 nan 8.250 nan 0.000 0.425 168 V N 3.684 123.136 119.914 -0.770 0.000 2.588 168 V HA 0.436 4.554 4.120 -0.004 0.000 0.304 168 V C -1.263 174.435 176.094 -0.661 0.000 1.042 168 V CA -0.843 60.991 62.300 -0.777 0.000 0.877 168 V CB 1.004 32.065 31.823 -1.269 0.000 0.996 168 V HN 0.639 nan 8.190 nan 0.000 0.425 169 Y N 2.274 122.258 120.300 -0.528 0.000 2.509 169 Y HA 0.584 5.132 4.550 -0.004 0.000 0.341 169 Y C 0.372 176.161 175.900 -0.186 0.000 1.038 169 Y CA -1.072 56.865 58.100 -0.272 0.000 1.089 169 Y CB 1.999 40.361 38.460 -0.164 0.000 1.241 169 Y HN 0.427 nan 8.280 nan 0.000 0.468 170 K N 0.854 121.343 120.400 0.148 0.000 2.087 170 K HA 0.201 4.518 4.320 -0.004 0.000 0.255 170 K C -1.373 175.432 176.600 0.342 0.000 0.988 170 K CA -0.870 55.523 56.287 0.178 0.000 0.915 170 K CB 1.071 33.637 32.500 0.110 0.000 1.043 170 K HN 0.673 nan 8.250 nan 0.000 0.457 171 Y N 1.522 121.918 120.300 0.160 0.000 2.452 171 Y HA 0.060 4.608 4.550 -0.004 0.000 0.348 171 Y C -0.333 175.523 175.900 -0.072 0.000 0.985 171 Y CA -0.157 57.964 58.100 0.036 0.000 1.214 171 Y CB 0.487 38.966 38.460 0.032 0.000 1.136 171 Y HN 0.517 nan 8.280 nan 0.000 0.523 172 T N 4.855 119.127 114.554 -0.470 0.000 3.410 172 T HA 0.316 4.663 4.350 -0.004 0.000 0.328 172 T C -2.882 171.491 174.700 -0.545 0.000 1.567 172 T CA -2.252 59.590 62.100 -0.429 0.000 1.626 172 T CB 0.477 69.237 68.868 -0.180 0.000 0.939 172 T HN 0.398 nan 8.240 nan 0.000 0.656 173 P HA 0.113 nan 4.420 nan 0.000 0.252 173 P C 1.383 178.500 177.300 -0.304 0.000 1.136 173 P CA 1.862 64.615 63.100 -0.577 0.000 0.778 173 P CB -0.299 31.088 31.700 -0.521 0.000 0.722 174 G N 2.225 110.891 108.800 -0.223 0.000 2.363 174 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.238 174 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.238 174 G C 0.126 174.960 174.900 -0.110 0.000 1.062 174 G CA -0.193 44.826 45.100 -0.134 0.000 0.629 174 G HN 0.522 nan 8.290 nan 0.000 0.514 175 Q N 0.865 120.585 119.800 -0.134 0.000 2.299 175 Q HA 0.607 4.944 4.340 -0.004 0.000 0.246 175 Q C 0.687 176.652 176.000 -0.059 0.000 0.935 175 Q CA 0.962 56.713 55.803 -0.087 0.000 0.887 175 Q CB 1.282 29.966 28.738 -0.090 0.000 1.223 175 Q HN 1.900 nan 8.270 nan 0.000 0.439 176 G N 1.107 109.897 108.800 -0.017 0.000 2.459 176 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.685 176 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.685 176 G C -1.224 173.690 174.900 0.024 0.000 1.303 176 G CA -1.109 44.006 45.100 0.025 0.000 0.907 176 G HN 0.459 nan 8.290 nan 0.000 0.632 177 E N -0.089 120.138 120.200 0.045 0.000 2.492 177 E HA 0.317 4.665 4.350 -0.004 0.000 0.266 177 E C 1.524 178.141 176.600 0.027 0.000 1.047 177 E CA 1.130 57.552 56.400 0.036 0.000 0.968 177 E CB 0.033 29.763 29.700 0.049 0.000 0.960 177 E HN 2.254 nan 8.360 nan 0.000 0.452 178 G N 1.913 110.724 108.800 0.019 0.000 2.467 178 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.302 178 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.302 178 G C 1.015 175.920 174.900 0.008 0.000 0.930 178 G CA 1.222 46.330 45.100 0.014 0.000 1.008 178 G HN 1.138 nan 8.290 nan 0.000 0.512 179 G N -1.446 107.353 108.800 -0.003 0.000 2.212 179 G HA2 -0.035 3.922 3.960 -0.004 0.000 0.267 179 G HA3 -0.035 3.922 3.960 -0.004 0.000 0.267 179 G C 1.066 175.951 174.900 -0.025 0.000 1.002 179 G CA 1.466 46.555 45.100 -0.018 0.000 0.729 179 G HN 2.389 nan 8.290 nan 0.000 0.517 180 S N -0.913 114.784 115.700 -0.004 0.000 2.598 180 S HA 0.355 4.822 4.470 -0.004 0.000 0.256 180 S C 0.699 175.246 174.600 -0.089 0.000 1.350 180 S CA 0.441 58.644 58.200 0.006 0.000 0.984 180 S CB 1.003 64.249 63.200 0.077 0.000 0.930 180 S HN 0.083 nan 8.310 nan 0.000 0.577 181 D N -0.105 120.166 120.400 -0.216 0.000 2.340 181 D HA 0.323 4.960 4.640 -0.004 0.000 0.217 181 D C -0.821 174.933 176.300 -0.910 0.000 1.081 181 D CA 0.361 53.990 54.000 -0.618 0.000 0.842 181 D CB -0.288 40.060 40.800 -0.753 0.000 0.934 181 D HN 0.446 nan 8.370 nan 0.000 0.511 182 F N -0.487 119.471 119.950 0.013 0.000 2.588 182 F HA 0.386 4.910 4.527 -0.004 0.000 0.310 182 F C 0.205 176.069 175.800 0.107 0.000 1.082 182 F CA -0.937 57.086 58.000 0.038 0.000 0.929 182 F CB 1.932 40.909 39.000 -0.038 0.000 1.254 182 F HN -0.479 nan 8.300 nan 0.000 0.455 183 T N 3.175 117.928 114.554 0.330 0.000 2.812 183 T HA 0.389 4.737 4.350 -0.004 0.000 0.282 183 T C -0.803 174.010 174.700 0.189 0.000 0.990 183 T CA -0.551 61.690 62.100 0.235 0.000 0.960 183 T CB 1.549 70.472 68.868 0.090 0.000 0.948 183 T HN 0.492 nan 8.240 nan 0.000 0.438 184 L N 3.316 124.567 121.223 0.047 0.000 2.578 184 L HA 0.110 4.447 4.340 -0.004 0.000 0.279 184 L C 0.865 177.596 176.870 -0.233 0.000 1.227 184 L CA 0.867 55.454 54.840 -0.422 0.000 0.900 184 L CB 0.312 42.098 42.059 -0.454 0.000 1.144 184 L HN 0.706 nan 8.230 nan 0.000 0.496 185 D N 4.445 124.667 120.400 -0.296 0.000 2.735 185 D HA 0.105 4.743 4.640 -0.004 0.000 0.267 185 D C -0.657 175.655 176.300 0.020 0.000 1.081 185 D CA 0.862 54.806 54.000 -0.092 0.000 0.980 185 D CB 0.307 41.079 40.800 -0.046 0.000 1.129 185 D HN 0.539 nan 8.370 nan 0.000 0.459 186 W N -0.207 120.990 121.300 -0.172 0.000 3.118 186 W HA 0.605 5.262 4.660 -0.005 0.000 0.328 186 W C -1.575 174.858 176.519 -0.143 0.000 1.239 186 W CA -0.881 56.377 57.345 -0.144 0.000 1.176 186 W CB 0.230 29.624 29.460 -0.110 0.000 1.433 186 W HN -0.291 nan 8.180 nan 0.000 0.562 187 T N 2.137 116.810 114.554 0.198 0.000 2.861 187 T HA 0.232 4.580 4.350 -0.004 0.000 0.287 187 T C -1.452 173.362 174.700 0.190 0.000 1.003 187 T CA -0.290 61.864 62.100 0.089 0.000 0.977 187 T CB 2.088 70.905 68.868 -0.084 0.000 0.996 187 T HN 0.325 nan 8.240 nan 0.000 0.448 188 D N 1.827 122.327 120.400 0.167 0.000 2.481 188 D HA 0.289 4.927 4.640 -0.004 0.000 0.246 188 D C 0.186 176.282 176.300 -0.339 0.000 1.109 188 D CA -0.526 53.419 54.000 -0.090 0.000 0.845 188 D CB 1.014 41.762 40.800 -0.086 0.000 1.160 188 D HN 0.266 nan 8.370 nan 0.000 0.534 189 N N 2.864 121.448 118.700 -0.192 0.000 2.336 189 N HA 0.022 4.759 4.740 -0.004 0.000 0.189 189 N C 0.105 175.647 175.510 0.053 0.000 1.113 189 N CA -0.048 52.990 53.050 -0.019 0.000 0.858 189 N CB 0.042 38.547 38.487 0.030 0.000 0.970 189 N HN 0.517 nan 8.380 nan 0.000 0.471 190 F N 0.229 120.279 119.950 0.167 0.000 3.091 190 F HA -0.256 4.269 4.527 -0.004 0.000 0.288 190 F C 1.195 177.057 175.800 0.104 0.000 0.907 190 F CA 0.064 58.134 58.000 0.116 0.000 1.028 190 F CB -1.441 37.604 39.000 0.076 0.000 1.022 190 F HN 0.116 nan 8.300 nan 0.000 0.665 191 D N -0.210 120.309 120.400 0.198 0.000 2.312 191 D HA -0.036 4.602 4.640 -0.004 0.000 0.211 191 D C 1.136 177.540 176.300 0.174 0.000 0.964 191 D CA 1.681 55.776 54.000 0.159 0.000 0.877 191 D CB 0.425 41.285 40.800 0.101 0.000 0.924 191 D HN 0.352 nan 8.370 nan 0.000 0.515 192 T N -1.395 113.282 114.554 0.205 0.000 2.853 192 T HA 0.263 4.610 4.350 -0.004 0.000 0.311 192 T C -1.722 173.148 174.700 0.284 0.000 1.307 192 T CA -0.780 61.450 62.100 0.216 0.000 1.019 192 T CB 0.846 69.803 68.868 0.149 0.000 1.264 192 T HN -0.115 nan 8.240 nan 0.000 0.497 193 F N 3.635 123.688 119.950 0.172 0.000 2.438 193 F HA 0.461 4.985 4.527 -0.004 0.000 0.360 193 F C 0.170 176.087 175.800 0.195 0.000 1.118 193 F CA -0.980 57.126 58.000 0.175 0.000 1.164 193 F CB 0.536 39.600 39.000 0.106 0.000 1.131 193 F HN 0.468 nan 8.300 nan 0.000 0.527 194 D N 4.838 125.010 120.400 -0.380 0.000 2.468 194 D HA 0.192 4.829 4.640 -0.004 0.000 0.218 194 D C 1.273 177.266 176.300 -0.512 0.000 1.155 194 D CA -0.051 53.783 54.000 -0.277 0.000 0.924 194 D CB 1.030 41.776 40.800 -0.089 0.000 1.029 194 D HN 0.797 nan 8.370 nan 0.000 0.515 195 G N 2.018 110.586 108.800 -0.387 0.000 2.586 195 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.215 195 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.215 195 G C 1.341 176.185 174.900 -0.093 0.000 1.128 195 G CA 0.874 45.886 45.100 -0.146 0.000 0.774 195 G HN 0.502 nan 8.290 nan 0.000 0.543 196 S N -0.640 114.974 115.700 -0.143 0.000 2.501 196 S HA 0.159 4.626 4.470 -0.004 0.000 0.220 196 S C 1.998 176.455 174.600 -0.239 0.000 0.997 196 S CA 0.591 58.706 58.200 -0.142 0.000 0.919 196 S CB 0.207 63.326 63.200 -0.135 0.000 0.778 196 S HN 0.307 nan 8.310 nan 0.000 0.523 197 R N -0.405 119.889 120.500 -0.343 0.000 2.225 197 R HA 0.425 4.763 4.340 -0.004 0.000 0.194 197 R C -0.708 175.220 176.300 -0.620 0.000 0.949 197 R CA 0.176 55.910 56.100 -0.610 0.000 1.088 197 R CB 0.218 29.996 30.300 -0.870 0.000 1.106 197 R HN 0.481 nan 8.270 nan 0.000 0.566 198 W N -0.985 120.145 121.300 -0.283 0.000 2.719 198 W HA 0.733 5.391 4.660 -0.003 0.000 0.352 198 W C 0.078 176.523 176.519 -0.123 0.000 1.085 198 W CA -0.858 56.375 57.345 -0.187 0.000 1.187 198 W CB 1.460 30.837 29.460 -0.139 0.000 1.417 198 W HN 0.078 nan 8.180 nan 0.000 0.557 199 G N 0.713 109.472 108.800 -0.067 0.000 2.574 199 G HA2 0.770 4.727 3.960 -0.004 0.000 0.299 199 G HA3 0.770 4.727 3.960 -0.004 0.000 0.299 199 G C -1.678 172.959 174.900 -0.438 0.000 1.298 199 G CA -1.178 43.675 45.100 -0.412 0.000 0.952 199 G HN 0.312 nan 8.290 nan 0.000 0.477 200 K N 0.256 120.650 120.400 -0.011 0.000 2.345 200 K HA 0.559 4.877 4.320 -0.004 0.000 0.255 200 K C 0.234 177.102 176.600 0.447 0.000 0.934 200 K CA -0.757 55.617 56.287 0.145 0.000 0.801 200 K CB 2.579 35.050 32.500 -0.049 0.000 1.137 200 K HN 0.613 nan 8.250 nan 0.000 0.424 201 G N 1.301 110.406 108.800 0.508 0.000 2.527 201 G HA2 0.119 4.076 3.960 -0.004 0.000 0.248 201 G HA3 0.119 4.076 3.960 -0.004 0.000 0.248 201 G C -0.602 174.428 174.900 0.218 0.000 1.231 201 G CA -0.147 45.272 45.100 0.531 0.000 0.838 201 G HN 0.595 nan 8.290 nan 0.000 0.570 202 D N 1.171 121.801 120.400 0.383 0.000 2.405 202 D HA 0.311 4.948 4.640 -0.004 0.000 0.264 202 D C -0.716 175.793 176.300 0.347 0.000 1.240 202 D CA -0.066 54.060 54.000 0.210 0.000 0.893 202 D CB 1.003 41.915 40.800 0.186 0.000 1.198 202 D HN 0.609 nan 8.370 nan 0.000 0.514 203 W N 0.612 121.926 121.300 0.022 0.000 2.799 203 W HA 0.579 5.237 4.660 -0.003 0.000 0.416 203 W C -1.523 174.978 176.519 -0.030 0.000 1.108 203 W CA -0.601 56.752 57.345 0.012 0.000 1.169 203 W CB 0.854 30.336 29.460 0.035 0.000 1.471 203 W HN -0.057 nan 8.180 nan 0.000 0.586 204 T N 0.116 114.790 114.554 0.201 0.000 2.637 204 T HA 0.791 5.138 4.350 -0.004 0.000 0.303 204 T C -1.976 172.899 174.700 0.291 0.000 1.288 204 T CA -0.160 61.886 62.100 -0.090 0.000 1.040 204 T CB 0.709 69.480 68.868 -0.162 0.000 1.644 204 T HN 1.180 nan 8.240 nan 0.000 0.480 205 F N -0.736 119.252 119.950 0.064 0.000 2.741 205 F HA 0.623 5.148 4.527 -0.003 0.000 0.311 205 F C -1.374 174.453 175.800 0.044 0.000 1.149 205 F CA -1.341 56.700 58.000 0.067 0.000 0.930 205 F CB 0.171 39.211 39.000 0.066 0.000 1.312 205 F HN 0.279 nan 8.300 nan 0.000 0.450 206 D N 1.211 121.812 120.400 0.336 0.000 2.382 206 D HA 0.442 5.080 4.640 -0.004 0.000 0.259 206 D C 1.071 177.565 176.300 0.323 0.000 1.224 206 D CA 1.992 56.127 54.000 0.225 0.000 0.894 206 D CB 0.952 41.846 40.800 0.157 0.000 1.127 206 D HN 1.113 nan 8.370 nan 0.000 0.487 207 G N 2.875 111.823 108.800 0.246 0.000 2.255 207 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.196 207 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.196 207 G C 0.361 175.469 174.900 0.347 0.000 0.998 207 G CA -0.545 44.750 45.100 0.326 0.000 0.656 207 G HN 0.533 nan 8.290 nan 0.000 0.490 208 N N 0.604 119.347 118.700 0.071 0.000 2.444 208 N HA 0.441 5.178 4.740 -0.004 0.000 0.262 208 N C 1.363 176.819 175.510 -0.090 0.000 0.974 208 N CA -0.677 52.312 53.050 -0.103 0.000 0.933 208 N CB 0.901 38.799 38.487 -0.982 0.000 1.137 208 N HN 0.324 nan 8.380 nan 0.000 0.498 209 R N 0.991 121.449 120.500 -0.071 0.000 2.316 209 R HA 0.012 4.349 4.340 -0.004 0.000 0.202 209 R C 0.756 176.995 176.300 -0.102 0.000 1.029 209 R CA 0.491 56.495 56.100 -0.160 0.000 1.018 209 R CB 0.019 30.055 30.300 -0.439 0.000 0.888 209 R HN 0.459 nan 8.270 nan 0.000 0.471 210 V N -2.460 117.388 119.914 -0.109 0.000 3.074 210 V HA 0.435 4.553 4.120 -0.004 0.000 0.314 210 V C -1.115 174.879 176.094 -0.166 0.000 1.117 210 V CA -1.259 60.997 62.300 -0.073 0.000 1.014 210 V CB 2.638 34.436 31.823 -0.040 0.000 1.057 210 V HN -0.184 nan 8.190 nan 0.000 0.438 211 D N 2.617 122.942 120.400 -0.125 0.000 2.198 211 D HA 0.514 5.151 4.640 -0.004 0.000 0.245 211 D C -0.336 175.839 176.300 -0.208 0.000 1.079 211 D CA 0.092 53.991 54.000 -0.169 0.000 0.854 211 D CB 1.915 42.660 40.800 -0.092 0.000 1.148 211 D HN 0.603 nan 8.370 nan 0.000 0.456 212 L N 2.093 123.109 121.223 -0.345 0.000 2.290 212 L HA 0.317 4.655 4.340 -0.004 0.000 0.284 212 L C 0.951 177.688 176.870 -0.222 0.000 1.078 212 L CA -0.163 54.457 54.840 -0.368 0.000 0.815 212 L CB 0.811 42.432 42.059 -0.730 0.000 1.162 212 L HN 0.384 nan 8.230 nan 0.000 0.435 213 T N -2.645 111.831 114.554 -0.129 0.000 2.903 213 T HA 0.261 4.609 4.350 -0.004 0.000 0.299 213 T C 0.360 175.034 174.700 -0.044 0.000 1.093 213 T CA -0.787 61.278 62.100 -0.058 0.000 1.002 213 T CB 1.764 70.609 68.868 -0.038 0.000 1.127 213 T HN 0.619 nan 8.240 nan 0.000 0.488 214 D N 0.606 120.994 120.400 -0.019 0.000 2.384 214 D HA -0.049 4.589 4.640 -0.004 0.000 0.222 214 D C 1.281 177.547 176.300 -0.057 0.000 0.976 214 D CA 0.671 54.640 54.000 -0.051 0.000 0.915 214 D CB -0.101 40.678 40.800 -0.036 0.000 0.896 214 D HN 0.665 nan 8.370 nan 0.000 0.523 215 K N -0.427 119.963 120.400 -0.017 0.000 2.365 215 K HA 0.066 4.383 4.320 -0.004 0.000 0.197 215 K C 0.713 177.380 176.600 0.112 0.000 1.042 215 K CA 0.411 56.711 56.287 0.022 0.000 0.987 215 K CB 0.038 32.544 32.500 0.011 0.000 0.779 215 K HN 0.075 nan 8.250 nan 0.000 0.484 216 N N 0.472 119.200 118.700 0.047 0.000 2.449 216 N HA 0.109 4.847 4.740 -0.004 0.000 0.191 216 N C -0.589 174.885 175.510 -0.060 0.000 1.161 216 N CA 0.493 53.570 53.050 0.045 0.000 0.863 216 N CB 0.311 38.778 38.487 -0.035 0.000 0.980 216 N HN 0.072 nan 8.380 nan 0.000 0.458 217 I N 0.724 121.254 120.570 -0.066 0.000 2.499 217 I HA 0.353 4.520 4.170 -0.004 0.000 0.288 217 I C -1.395 174.625 176.117 -0.162 0.000 1.048 217 I CA -1.206 59.938 61.300 -0.261 0.000 1.062 217 I CB 1.270 39.087 38.000 -0.305 0.000 1.238 217 I HN -0.027 nan 8.210 nan 0.000 0.426 218 Y N 2.622 122.830 120.300 -0.152 0.000 2.620 218 Y HA 0.479 5.027 4.550 -0.004 0.000 0.331 218 Y C -0.732 175.159 175.900 -0.016 0.000 1.173 218 Y CA -1.250 56.801 58.100 -0.080 0.000 1.076 218 Y CB 0.856 39.291 38.460 -0.041 0.000 1.336 218 Y HN 0.427 nan 8.280 nan 0.000 0.459 219 S N 3.221 119.045 115.700 0.207 0.000 2.523 219 S HA 0.663 5.130 4.470 -0.004 0.000 0.275 219 S C -0.671 174.082 174.600 0.256 0.000 1.281 219 S CA -0.472 57.839 58.200 0.185 0.000 1.050 219 S CB 0.189 63.532 63.200 0.240 0.000 0.937 219 S HN 0.650 nan 8.310 nan 0.000 0.492 220 R N 3.151 123.778 120.500 0.212 0.000 2.515 220 R HA 0.209 4.546 4.340 -0.004 0.000 0.291 220 R C -1.068 175.341 176.300 0.182 0.000 1.046 220 R CA -0.336 55.906 56.100 0.237 0.000 0.914 220 R CB 1.204 31.698 30.300 0.324 0.000 1.191 220 R HN 0.865 nan 8.270 nan 0.000 0.435 221 D N 1.713 122.203 120.400 0.150 0.000 2.772 221 D HA -0.187 4.451 4.640 -0.004 0.000 0.233 221 D C 0.846 177.213 176.300 0.113 0.000 1.143 221 D CA 2.088 56.157 54.000 0.116 0.000 0.700 221 D CB -0.858 40.005 40.800 0.105 0.000 1.076 221 D HN 1.044 nan 8.370 nan 0.000 0.430 222 G N -1.836 107.046 108.800 0.136 0.000 2.159 222 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.256 222 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.256 222 G C 0.251 175.265 174.900 0.189 0.000 0.977 222 G CA 0.567 45.757 45.100 0.150 0.000 0.652 222 G HN 0.419 nan 8.290 nan 0.000 0.531 223 M N -0.021 119.687 119.600 0.180 0.000 2.518 223 M HA 0.515 4.992 4.480 -0.004 0.000 0.300 223 M C -0.221 176.125 176.300 0.076 0.000 1.175 223 M CA -0.764 54.641 55.300 0.176 0.000 0.890 223 M CB 2.420 35.132 32.600 0.186 0.000 1.710 223 M HN 0.075 nan 8.290 nan 0.000 0.453 224 L N 3.400 124.545 121.223 -0.131 0.000 2.326 224 L HA 0.559 4.897 4.340 -0.004 0.000 0.278 224 L C -1.123 175.521 176.870 -0.378 0.000 1.092 224 L CA -0.446 54.141 54.840 -0.422 0.000 0.810 224 L CB 0.831 42.197 42.059 -1.155 0.000 1.153 224 L HN 0.663 nan 8.230 nan 0.000 0.439 225 I N 5.389 125.670 120.570 -0.483 0.000 2.404 225 I HA 0.326 4.493 4.170 -0.004 0.000 0.293 225 I C -0.588 175.140 176.117 -0.649 0.000 0.992 225 I CA -0.645 60.286 61.300 -0.614 0.000 1.149 225 I CB 1.918 39.468 38.000 -0.751 0.000 1.315 225 I HN 0.404 nan 8.210 nan 0.000 0.446 226 L N 5.790 126.697 121.223 -0.526 0.000 2.313 226 L HA 0.682 5.020 4.340 -0.004 0.000 0.283 226 L C -0.069 176.601 176.870 -0.333 0.000 1.013 226 L CA -0.552 54.057 54.840 -0.385 0.000 0.816 226 L CB 1.702 43.582 42.059 -0.298 0.000 1.236 226 L HN 0.616 nan 8.230 nan 0.000 0.419 227 A N 4.790 127.464 122.820 -0.243 0.000 2.337 227 A HA 0.733 5.051 4.320 -0.004 0.000 0.329 227 A C -0.950 176.481 177.584 -0.254 0.000 1.146 227 A CA -0.491 51.380 52.037 -0.276 0.000 0.800 227 A CB 1.631 20.611 19.000 -0.033 0.000 1.220 227 A HN 0.736 nan 8.150 nan 0.000 0.472 228 L N 3.290 124.293 121.223 -0.366 0.000 2.345 228 L HA 0.664 5.001 4.340 -0.004 0.000 0.274 228 L C -0.115 176.639 176.870 -0.193 0.000 0.999 228 L CA 0.060 54.775 54.840 -0.209 0.000 0.849 228 L CB 1.393 43.339 42.059 -0.187 0.000 1.220 228 L HN 1.084 nan 8.230 nan 0.000 0.422 229 T N 0.745 115.275 114.554 -0.040 0.000 2.711 229 T HA 0.476 4.824 4.350 -0.004 0.000 0.302 229 T C -0.395 174.416 174.700 0.185 0.000 1.373 229 T CA -1.055 61.072 62.100 0.045 0.000 1.000 229 T CB 1.396 70.261 68.868 -0.006 0.000 1.483 229 T HN 0.463 nan 8.240 nan 0.000 0.499 230 R N 1.060 121.659 120.500 0.164 0.000 2.594 230 R HA 0.303 4.641 4.340 -0.004 0.000 0.272 230 R C 0.260 176.524 176.300 -0.061 0.000 1.074 230 R CA -0.560 55.526 56.100 -0.023 0.000 1.105 230 R CB 0.449 30.710 30.300 -0.064 0.000 1.008 230 R HN 0.518 nan 8.270 nan 0.000 0.472 231 K N 0.850 121.161 120.400 -0.149 0.000 2.524 231 K HA -0.069 4.248 4.320 -0.004 0.000 0.279 231 K C 1.027 177.592 176.600 -0.057 0.000 0.993 231 K CA 1.180 57.414 56.287 -0.089 0.000 1.030 231 K CB 0.454 32.885 32.500 -0.114 0.000 0.891 231 K HN 0.938 nan 8.250 nan 0.000 0.488 232 G N 2.138 110.922 108.800 -0.026 0.000 2.241 232 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.244 232 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.244 232 G C 0.463 175.367 174.900 0.007 0.000 0.998 232 G CA -0.263 44.827 45.100 -0.016 0.000 0.621 232 G HN 0.558 nan 8.290 nan 0.000 0.519 233 Q N 0.343 120.159 119.800 0.026 0.000 2.211 233 Q HA 0.333 4.670 4.340 -0.004 0.000 0.231 233 Q C 1.482 177.560 176.000 0.130 0.000 0.865 233 Q CA 0.348 56.193 55.803 0.069 0.000 0.997 233 Q CB 0.600 29.383 28.738 0.075 0.000 1.101 233 Q HN 0.669 nan 8.270 nan 0.000 0.468 234 E N 0.182 120.450 120.200 0.113 0.000 2.268 234 E HA -0.048 4.299 4.350 -0.004 0.000 0.195 234 E C 0.533 177.344 176.600 0.352 0.000 0.995 234 E CA 0.282 56.803 56.400 0.201 0.000 0.836 234 E CB 0.157 29.951 29.700 0.156 0.000 0.763 234 E HN 0.010 nan 8.360 nan 0.000 0.491 235 S N 0.407 116.213 115.700 0.177 0.000 2.481 235 S HA 0.108 4.576 4.470 -0.004 0.000 0.276 235 S C -0.311 174.452 174.600 0.272 0.000 1.247 235 S CA -0.737 57.520 58.200 0.094 0.000 1.053 235 S CB -0.069 63.081 63.200 -0.083 0.000 0.925 235 S HN 0.137 nan 8.310 nan 0.000 0.491 236 F N 6.123 126.164 119.950 0.151 0.000 2.518 236 F HA 0.400 4.927 4.527 0.000 0.000 0.359 236 F C 0.341 176.068 175.800 -0.121 0.000 1.118 236 F CA -0.255 57.608 58.000 -0.228 0.000 1.287 236 F CB 0.468 39.200 39.000 -0.447 0.000 1.132 236 F HN 0.549 nan 8.300 nan 0.000 0.587 237 N N 3.089 121.292 118.700 -0.828 0.000 2.272 237 N HA 0.667 5.404 4.740 -0.004 0.000 0.305 237 N C -0.214 174.602 175.510 -1.156 0.000 1.103 237 N CA 0.135 52.786 53.050 -0.665 0.000 0.791 237 N CB 1.748 40.051 38.487 -0.307 0.000 1.356 237 N HN 1.022 nan 8.380 nan 0.000 0.486 238 G N 0.645 109.010 108.800 -0.726 0.000 2.498 238 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.651 238 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.651 238 G C -1.519 173.168 174.900 -0.354 0.000 1.284 238 G CA -0.872 43.889 45.100 -0.565 0.000 0.950 238 G HN 0.569 nan 8.290 nan 0.000 0.511 239 Q N -0.309 119.464 119.800 -0.045 0.000 2.241 239 Q HA 0.624 4.961 4.340 -0.004 0.000 0.254 239 Q C 0.237 176.385 176.000 0.246 0.000 0.917 239 Q CA -0.875 54.992 55.803 0.106 0.000 0.919 239 Q CB 2.297 31.056 28.738 0.035 0.000 1.237 239 Q HN 0.756 nan 8.270 nan 0.000 0.434 240 V N 4.472 124.499 119.914 0.189 0.000 2.599 240 V HA 0.083 4.200 4.120 -0.004 0.000 0.300 240 V C -1.548 174.418 176.094 -0.213 0.000 1.034 240 V CA -0.808 61.437 62.300 -0.092 0.000 1.115 240 V CB 0.125 31.941 31.823 -0.012 0.000 0.934 240 V HN 0.760 nan 8.190 nan 0.000 0.485 241 P HA 0.199 nan 4.420 nan 0.000 0.271 241 P C -0.548 176.736 177.300 -0.027 0.000 1.218 241 P CA -0.471 62.508 63.100 -0.203 0.000 0.780 241 P CB 0.707 32.233 31.700 -0.290 0.000 0.901 242 R N 1.985 122.493 120.500 0.014 0.000 2.490 242 R HA 0.349 4.686 4.340 -0.004 0.000 0.278 242 R C 0.244 176.512 176.300 -0.052 0.000 1.069 242 R CA -0.202 55.881 56.100 -0.028 0.000 1.080 242 R CB 0.335 30.625 30.300 -0.017 0.000 1.030 242 R HN 0.570 nan 8.270 nan 0.000 0.491 243 D N 0.000 120.238 120.400 -0.270 0.000 6.856 243 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 243 D CA 0.000 53.740 54.000 -0.434 0.000 0.868 243 D CB 0.000 40.229 40.800 -0.952 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683