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 3go5_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNTNLASFI VGLIIDENDR FYFVQKDGQT YALAKEEGQH TVGDTVKGFA DATA SEQUENCE YTDXKQKLRL TTLEVTATQD QFGWGRVTEV RKDLGVFVDT GLPDKEIVVS DATA SEQUENCE LDILPELKEL WPKKGDQLYI RLEVDKKDRI WGLLAYQEDF QRLARPAYNN DATA SEQUENCE XQNQNWPAIV YRLKLSGTFV YLPENNXLGF IHPSERYAEP RLGQVLDARV DATA SEQUENCE IGFREVDRTL NLSLKPRSFE XLENDAQXIL TYLESNGGFX TLNDKSSPDD DATA SEQUENCE IKATFGISKG QFKKALGGLX KAGKIKQDQF GTELI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.899 174.900 -0.001 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 T N -0.713 113.840 114.554 -0.003 0.000 3.160 3 T HA 0.059 4.408 4.350 -0.001 0.000 0.257 3 T C 0.896 175.574 174.700 -0.037 0.000 1.147 3 T CA 0.615 62.705 62.100 -0.017 0.000 1.064 3 T CB -0.053 68.807 68.868 -0.014 0.000 0.949 3 T HN 0.322 nan 8.240 nan 0.000 0.526 4 N N 0.867 119.546 118.700 -0.034 0.000 2.422 4 N HA 0.217 4.956 4.740 -0.001 0.000 0.181 4 N C 0.401 175.822 175.510 -0.148 0.000 1.080 4 N CA 0.053 53.049 53.050 -0.090 0.000 0.893 4 N CB -0.102 38.336 38.487 -0.082 0.000 0.973 4 N HN 0.472 nan 8.380 nan 0.000 0.456 5 L N 1.060 122.232 121.223 -0.085 0.000 2.456 5 L HA 0.110 4.449 4.340 -0.001 0.000 0.272 5 L C 0.989 177.729 176.870 -0.217 0.000 1.189 5 L CA -0.271 54.501 54.840 -0.115 0.000 0.846 5 L CB 0.208 42.246 42.059 -0.034 0.000 1.111 5 L HN 0.103 nan 8.230 nan 0.000 0.475 6 A N 2.458 125.059 122.820 -0.365 0.000 2.687 6 A HA -0.157 4.162 4.320 -0.001 0.000 0.299 6 A C 0.284 177.489 177.584 -0.632 0.000 1.497 6 A CA 0.935 52.665 52.037 -0.510 0.000 0.751 6 A CB -1.834 17.122 19.000 -0.074 0.000 1.048 6 A HN 0.638 nan 8.150 nan 0.000 0.464 7 S N -1.718 113.418 115.700 -0.941 0.000 2.588 7 S HA 0.800 5.270 4.470 -0.001 0.000 0.275 7 S C -0.515 173.709 174.600 -0.626 0.000 1.130 7 S CA -0.755 57.131 58.200 -0.523 0.000 0.855 7 S CB 1.039 64.101 63.200 -0.230 0.000 1.116 7 S HN 0.536 nan 8.310 nan 0.000 0.472 8 F N 2.372 122.304 119.950 -0.029 0.000 2.438 8 F HA 0.573 5.099 4.527 -0.001 0.000 0.356 8 F C 0.536 176.295 175.800 -0.068 0.000 1.099 8 F CA -0.560 57.454 58.000 0.023 0.000 1.185 8 F CB 0.404 39.465 39.000 0.102 0.000 1.115 8 F HN 0.414 nan 8.300 nan 0.000 0.526 9 I N 0.065 120.670 120.570 0.059 0.000 2.934 9 I HA 0.790 4.959 4.170 -0.001 0.000 0.306 9 I C -1.479 174.630 176.117 -0.013 0.000 1.110 9 I CA -1.284 59.994 61.300 -0.037 0.000 1.019 9 I CB 2.186 40.073 38.000 -0.188 0.000 1.227 9 I HN 0.104 nan 8.210 nan 0.000 0.434 10 V N 2.909 122.807 119.914 -0.026 0.000 2.384 10 V HA 0.809 4.928 4.120 -0.001 0.000 0.287 10 V C 0.542 176.610 176.094 -0.042 0.000 1.020 10 V CA -0.075 62.210 62.300 -0.025 0.000 0.850 10 V CB 0.891 32.708 31.823 -0.011 0.000 0.987 10 V HN 1.024 nan 8.190 nan 0.000 0.436 11 G N 3.219 111.990 108.800 -0.049 0.000 2.630 11 G HA2 0.685 4.644 3.960 -0.001 0.000 0.296 11 G HA3 0.685 4.644 3.960 -0.001 0.000 0.296 11 G C -1.730 173.160 174.900 -0.017 0.000 1.285 11 G CA -0.818 44.263 45.100 -0.033 0.000 0.958 11 G HN 0.558 nan 8.290 nan 0.000 0.479 12 L N 0.616 121.845 121.223 0.010 0.000 2.282 12 L HA 0.558 4.898 4.340 -0.001 0.000 0.288 12 L C -0.031 176.860 176.870 0.035 0.000 1.033 12 L CA -0.719 54.130 54.840 0.015 0.000 0.807 12 L CB 1.031 43.105 42.059 0.025 0.000 1.209 12 L HN 0.389 nan 8.230 nan 0.000 0.423 13 I N 6.826 127.407 120.570 0.019 0.000 2.421 13 I HA 0.068 4.238 4.170 -0.001 0.000 0.291 13 I C 1.257 177.432 176.117 0.097 0.000 1.089 13 I CA 0.264 61.598 61.300 0.057 0.000 1.354 13 I CB 0.476 38.474 38.000 -0.002 0.000 1.413 13 I HN 0.735 nan 8.210 nan 0.000 0.513 14 I N 0.982 121.636 120.570 0.139 0.000 3.854 14 I HA 0.424 4.593 4.170 -0.001 0.000 0.312 14 I C 0.186 176.397 176.117 0.156 0.000 1.273 14 I CA 0.342 61.716 61.300 0.123 0.000 1.298 14 I CB 0.406 38.462 38.000 0.094 0.000 1.071 14 I HN 0.431 nan 8.210 nan 0.000 0.428 15 D N 0.804 121.354 120.400 0.250 0.000 2.692 15 D HA 0.369 5.008 4.640 -0.001 0.000 0.290 15 D C -1.689 174.872 176.300 0.436 0.000 1.281 15 D CA -0.266 53.908 54.000 0.289 0.000 0.804 15 D CB 1.821 42.752 40.800 0.219 0.000 1.331 15 D HN 0.473 nan 8.370 nan 0.000 0.432 16 E N 0.028 120.463 120.200 0.391 0.000 2.407 16 E HA 0.583 4.932 4.350 -0.001 0.000 0.279 16 E C -1.062 175.698 176.600 0.267 0.000 1.012 16 E CA -0.878 55.688 56.400 0.276 0.000 0.800 16 E CB 1.842 31.615 29.700 0.122 0.000 1.276 16 E HN 0.393 nan 8.360 nan 0.000 0.452 17 N N 0.387 119.202 118.700 0.192 0.000 3.379 17 N HA 0.224 4.964 4.740 -0.001 0.000 0.350 17 N C -0.142 175.362 175.510 -0.011 0.000 1.553 17 N CA -0.536 52.601 53.050 0.145 0.000 0.712 17 N CB -0.019 38.632 38.487 0.274 0.000 1.880 17 N HN 0.410 nan 8.380 nan 0.000 0.648 18 D N -0.863 119.532 120.400 -0.009 0.000 2.218 18 D HA -0.035 4.605 4.640 -0.001 0.000 0.204 18 D C 0.946 177.138 176.300 -0.180 0.000 0.976 18 D CA 1.020 54.974 54.000 -0.077 0.000 0.853 18 D CB 0.201 40.975 40.800 -0.043 0.000 0.939 18 D HN 0.332 nan 8.370 nan 0.000 0.481 19 R N -0.934 119.428 120.500 -0.231 0.000 2.250 19 R HA 0.222 4.562 4.340 -0.001 0.000 0.194 19 R C 0.079 175.830 176.300 -0.915 0.000 0.927 19 R CA 0.043 55.821 56.100 -0.537 0.000 1.052 19 R CB 0.223 30.177 30.300 -0.576 0.000 1.055 19 R HN 0.107 nan 8.270 nan 0.000 0.537 20 F N -0.813 118.924 119.950 -0.354 0.000 2.599 20 F HA 0.402 4.928 4.527 -0.001 0.000 0.311 20 F C -0.486 174.854 175.800 -0.765 0.000 1.076 20 F CA -1.503 56.156 58.000 -0.568 0.000 0.937 20 F CB 1.157 39.681 39.000 -0.794 0.000 1.282 20 F HN -0.252 nan 8.300 nan 0.000 0.460 21 Y N 1.283 121.459 120.300 -0.206 0.000 2.308 21 Y HA 0.501 5.050 4.550 -0.001 0.000 0.329 21 Y C -0.642 175.012 175.900 -0.410 0.000 1.111 21 Y CA -0.754 57.223 58.100 -0.206 0.000 1.179 21 Y CB 0.697 39.123 38.460 -0.056 0.000 1.201 21 Y HN 0.273 nan 8.280 nan 0.000 0.483 22 F N 2.070 122.164 119.950 0.240 0.000 2.388 22 F HA 0.516 5.043 4.527 -0.001 0.000 0.358 22 F C -0.497 175.373 175.800 0.116 0.000 1.122 22 F CA -1.113 56.965 58.000 0.130 0.000 1.056 22 F CB 1.013 40.055 39.000 0.070 0.000 1.155 22 F HN 0.043 nan 8.300 nan 0.000 0.461 23 V N 3.414 123.478 119.914 0.249 0.000 2.384 23 V HA 0.393 4.512 4.120 -0.001 0.000 0.287 23 V C -0.351 175.871 176.094 0.213 0.000 1.020 23 V CA -0.815 61.588 62.300 0.171 0.000 0.850 23 V CB 1.380 33.262 31.823 0.099 0.000 0.987 23 V HN 0.594 nan 8.190 nan 0.000 0.436 24 Q N 3.862 123.752 119.800 0.150 0.000 2.257 24 Q HA 0.647 4.986 4.340 -0.001 0.000 0.255 24 Q C -0.694 175.379 176.000 0.121 0.000 0.920 24 Q CA -0.316 55.573 55.803 0.143 0.000 0.927 24 Q CB 1.402 30.193 28.738 0.087 0.000 1.229 24 Q HN 0.667 nan 8.270 nan 0.000 0.433 25 K N 2.630 123.131 120.400 0.168 0.000 2.588 25 K HA 0.301 4.620 4.320 -0.001 0.000 0.250 25 K C -1.563 175.111 176.600 0.123 0.000 0.972 25 K CA -0.296 56.052 56.287 0.102 0.000 0.821 25 K CB 0.897 33.402 32.500 0.009 0.000 1.249 25 K HN 0.614 nan 8.250 nan 0.000 0.442 26 D N 3.869 124.306 120.400 0.062 0.000 2.701 26 D HA -0.197 4.442 4.640 -0.001 0.000 0.235 26 D C 0.626 176.954 176.300 0.046 0.000 1.155 26 D CA 2.171 56.200 54.000 0.047 0.000 0.649 26 D CB -1.116 39.709 40.800 0.042 0.000 1.050 26 D HN 1.121 nan 8.370 nan 0.000 0.425 27 G N -0.669 108.154 108.800 0.039 0.000 2.159 27 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.256 27 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.256 27 G C 0.160 175.058 174.900 -0.003 0.000 0.977 27 G CA 0.641 45.750 45.100 0.014 0.000 0.652 27 G HN 0.527 nan 8.290 nan 0.000 0.531 28 Q N -0.307 119.503 119.800 0.017 0.000 2.433 28 Q HA 0.639 4.978 4.340 -0.001 0.000 0.279 28 Q C -0.984 174.971 176.000 -0.074 0.000 1.105 28 Q CA -0.624 55.130 55.803 -0.082 0.000 0.815 28 Q CB 2.061 30.695 28.738 -0.172 0.000 1.403 28 Q HN 0.169 nan 8.270 nan 0.000 0.435 29 T N 1.551 115.983 114.554 -0.204 0.000 2.770 29 T HA 0.484 4.833 4.350 -0.001 0.000 0.283 29 T C -1.182 173.374 174.700 -0.239 0.000 0.988 29 T CA -0.421 61.629 62.100 -0.084 0.000 0.957 29 T CB 0.163 69.004 68.868 -0.045 0.000 0.930 29 T HN 0.256 nan 8.240 nan 0.000 0.443 30 Y N 1.287 121.598 120.300 0.017 0.000 2.352 30 Y HA 0.597 5.146 4.550 -0.001 0.000 0.339 30 Y C 0.380 176.269 175.900 -0.018 0.000 0.992 30 Y CA -1.221 56.855 58.100 -0.041 0.000 1.100 30 Y CB 1.317 39.734 38.460 -0.072 0.000 1.192 30 Y HN 0.763 nan 8.280 nan 0.000 0.458 31 A N 3.945 126.763 122.820 -0.003 0.000 2.274 31 A HA 0.597 4.917 4.320 -0.001 0.000 0.309 31 A C -1.297 176.284 177.584 -0.005 0.000 1.226 31 A CA -0.528 51.402 52.037 -0.177 0.000 0.853 31 A CB 0.275 18.915 19.000 -0.600 0.000 1.146 31 A HN 0.669 nan 8.150 nan 0.000 0.518 32 L N 3.479 124.768 121.223 0.111 0.000 2.298 32 L HA 0.693 5.033 4.340 -0.001 0.000 0.284 32 L C 0.454 177.505 176.870 0.302 0.000 1.013 32 L CA -0.314 54.657 54.840 0.219 0.000 0.824 32 L CB 1.008 43.168 42.059 0.169 0.000 1.221 32 L HN 0.798 nan 8.230 nan 0.000 0.418 33 A N 4.768 127.749 122.820 0.269 0.000 2.520 33 A HA 0.163 4.482 4.320 -0.001 0.000 0.245 33 A C 1.111 178.682 177.584 -0.021 0.000 1.072 33 A CA 0.111 52.141 52.037 -0.011 0.000 0.761 33 A CB -0.020 18.979 19.000 -0.001 0.000 1.004 33 A HN 0.921 nan 8.150 nan 0.000 0.499 34 K N 1.377 121.648 120.400 -0.214 0.000 2.147 34 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 34 K C 1.353 177.949 176.600 -0.006 0.000 1.049 34 K CA 1.709 57.918 56.287 -0.130 0.000 0.936 34 K CB 0.036 32.325 32.500 -0.352 0.000 0.722 34 K HN 0.848 nan 8.250 nan 0.000 0.446 35 E N 0.810 120.975 120.200 -0.059 0.000 2.333 35 E HA -0.183 4.166 4.350 -0.001 0.000 0.198 35 E C 1.399 178.020 176.600 0.035 0.000 1.007 35 E CA 0.777 57.166 56.400 -0.018 0.000 0.845 35 E CB 0.058 29.734 29.700 -0.041 0.000 0.766 35 E HN 0.391 nan 8.360 nan 0.000 0.507 36 E N 0.092 120.340 120.200 0.080 0.000 2.274 36 E HA 0.017 4.366 4.350 -0.001 0.000 0.194 36 E C 0.796 177.467 176.600 0.119 0.000 0.996 36 E CA 0.442 56.909 56.400 0.112 0.000 0.840 36 E CB 0.335 30.128 29.700 0.155 0.000 0.772 36 E HN 0.172 nan 8.360 nan 0.000 0.491 37 G N 0.123 109.002 108.800 0.132 0.000 2.347 37 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.303 37 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.303 37 G C -1.502 173.412 174.900 0.023 0.000 1.481 37 G CA -0.981 44.145 45.100 0.044 0.000 0.914 37 G HN -0.168 nan 8.290 nan 0.000 0.638 38 Q N 0.594 120.313 119.800 -0.135 0.000 2.327 38 Q HA 0.459 4.798 4.340 -0.001 0.000 0.254 38 Q C -0.195 175.428 176.000 -0.628 0.000 0.952 38 Q CA 0.160 55.881 55.803 -0.135 0.000 0.884 38 Q CB 1.031 29.716 28.738 -0.087 0.000 1.224 38 Q HN 0.682 nan 8.270 nan 0.000 0.422 39 H N -0.405 118.570 119.070 -0.158 0.000 2.966 39 H HA 0.462 5.017 4.556 -0.001 0.000 0.330 39 H C -0.778 174.393 175.328 -0.261 0.000 1.292 39 H CA -0.539 55.268 56.048 -0.400 0.000 1.127 39 H CB 1.938 31.174 29.762 -0.877 0.000 1.863 39 H HN 0.418 nan 8.280 nan 0.000 0.543 40 T N 1.439 115.959 114.554 -0.057 0.000 2.824 40 T HA 0.240 4.590 4.350 -0.001 0.000 0.282 40 T C 0.193 174.908 174.700 0.025 0.000 0.993 40 T CA -0.649 61.464 62.100 0.023 0.000 0.967 40 T CB 1.917 70.801 68.868 0.026 0.000 0.960 40 T HN 0.208 nan 8.240 nan 0.000 0.441 41 V N 3.027 122.999 119.914 0.097 0.000 2.694 41 V HA 0.344 4.464 4.120 -0.001 0.000 0.306 41 V C 1.619 177.750 176.094 0.061 0.000 1.054 41 V CA 1.818 64.180 62.300 0.103 0.000 1.161 41 V CB 0.342 32.250 31.823 0.142 0.000 0.916 41 V HN 1.299 nan 8.190 nan 0.000 0.490 42 G N 3.577 112.407 108.800 0.050 0.000 2.213 42 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.236 42 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.236 42 G C -0.062 174.850 174.900 0.020 0.000 0.991 42 G CA 0.087 45.208 45.100 0.035 0.000 0.629 42 G HN 0.663 nan 8.290 nan 0.000 0.517 43 D N 1.102 121.507 120.400 0.010 0.000 2.340 43 D HA 0.582 5.222 4.640 -0.001 0.000 0.251 43 D C 1.132 177.423 176.300 -0.015 0.000 1.080 43 D CA 0.682 54.682 54.000 0.000 0.000 0.971 43 D CB 1.174 41.976 40.800 0.003 0.000 1.137 43 D HN 0.414 nan 8.370 nan 0.000 0.475 44 T N -2.578 111.968 114.554 -0.014 0.000 2.874 44 T HA 0.563 4.912 4.350 -0.001 0.000 0.281 44 T C -0.115 174.554 174.700 -0.053 0.000 0.994 44 T CA -0.696 61.388 62.100 -0.028 0.000 1.015 44 T CB 1.222 70.081 68.868 -0.015 0.000 1.028 44 T HN 0.140 nan 8.240 nan 0.000 0.523 45 V N 0.685 120.549 119.914 -0.083 0.000 2.851 45 V HA 0.617 4.736 4.120 -0.001 0.000 0.307 45 V C -0.970 175.085 176.094 -0.065 0.000 1.129 45 V CA -1.057 61.171 62.300 -0.121 0.000 0.932 45 V CB 2.091 33.700 31.823 -0.357 0.000 1.024 45 V HN 1.176 nan 8.190 nan 0.000 0.426 46 K N 4.044 124.434 120.400 -0.016 0.000 2.156 46 K HA 0.840 5.159 4.320 -0.001 0.000 0.271 46 K C -0.139 176.511 176.600 0.084 0.000 0.995 46 K CA 0.354 56.661 56.287 0.033 0.000 0.890 46 K CB 1.613 34.139 32.500 0.043 0.000 1.073 46 K HN 1.107 nan 8.250 nan 0.000 0.454 47 G N 2.247 111.135 108.800 0.146 0.000 2.488 47 G HA2 0.293 4.252 3.960 -0.001 0.000 0.301 47 G HA3 0.293 4.252 3.960 -0.001 0.000 0.301 47 G C -2.197 172.872 174.900 0.283 0.000 1.339 47 G CA -0.824 44.420 45.100 0.240 0.000 0.803 47 G HN 0.465 nan 8.290 nan 0.000 0.482 48 F N 1.688 121.664 119.950 0.043 0.000 2.404 48 F HA 0.721 5.247 4.527 -0.002 0.000 0.354 48 F C 0.505 176.292 175.800 -0.021 0.000 1.122 48 F CA -0.608 57.253 58.000 -0.232 0.000 1.080 48 F CB 1.363 40.118 39.000 -0.409 0.000 1.131 48 F HN 0.664 nan 8.300 nan 0.000 0.471 49 A N 6.442 128.948 122.820 -0.523 0.000 2.309 49 A HA 0.666 4.985 4.320 -0.001 0.000 0.298 49 A C -1.512 175.945 177.584 -0.212 0.000 1.165 49 A CA -0.149 51.679 52.037 -0.349 0.000 0.821 49 A CB 0.164 18.819 19.000 -0.576 0.000 1.102 49 A HN 0.948 nan 8.150 nan 0.000 0.500 50 Y N -1.216 119.014 120.300 -0.115 0.000 2.871 50 Y HA 0.739 5.288 4.550 -0.001 0.000 0.331 50 Y C -0.588 175.325 175.900 0.022 0.000 1.378 50 Y CA -1.011 57.048 58.100 -0.069 0.000 1.079 50 Y CB 0.438 38.890 38.460 -0.014 0.000 1.441 50 Y HN 0.457 nan 8.280 nan 0.000 0.446 51 T N 2.019 116.585 114.554 0.019 0.000 2.863 51 T HA 0.412 4.761 4.350 -0.001 0.000 0.285 51 T C -0.989 173.738 174.700 0.045 0.000 1.009 51 T CA -0.607 61.445 62.100 -0.080 0.000 0.989 51 T CB 1.318 70.163 68.868 -0.038 0.000 1.004 51 T HN 0.757 nan 8.240 nan 0.000 0.455 55 Q N -0.652 119.130 119.800 -0.030 0.000 2.406 55 Q HA -0.121 4.219 4.340 -0.001 0.000 0.164 55 Q C -0.506 175.442 176.000 -0.086 0.000 0.570 55 Q CA 1.158 56.931 55.803 -0.050 0.000 1.324 55 Q CB -1.128 27.583 28.738 -0.046 0.000 1.119 55 Q HN 0.121 nan 8.270 nan 0.000 1.026 56 K N 1.522 121.862 120.400 -0.100 0.000 2.326 56 K HA 0.307 4.627 4.320 -0.001 0.000 0.275 56 K C 0.793 177.272 176.600 -0.202 0.000 1.018 56 K CA -0.206 55.992 56.287 -0.149 0.000 0.962 56 K CB 0.235 32.641 32.500 -0.156 0.000 0.953 56 K HN 0.209 nan 8.250 nan 0.000 0.475 57 L N 4.183 125.254 121.223 -0.252 0.000 2.455 57 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 57 L C 0.786 177.497 176.870 -0.264 0.000 1.174 57 L CA 0.159 54.809 54.840 -0.317 0.000 0.869 57 L CB 0.160 41.850 42.059 -0.614 0.000 1.130 57 L HN 0.250 nan 8.230 nan 0.000 0.474 58 R N 3.295 123.619 120.500 -0.292 0.000 2.795 58 R HA 0.681 5.021 4.340 -0.001 0.000 0.275 58 R C -1.344 174.838 176.300 -0.197 0.000 0.981 58 R CA -1.039 54.839 56.100 -0.369 0.000 0.917 58 R CB 2.285 32.053 30.300 -0.887 0.000 1.202 58 R HN 0.351 nan 8.270 nan 0.000 0.469 59 L N -0.269 120.948 121.223 -0.009 0.000 2.386 59 L HA 0.569 4.909 4.340 -0.001 0.000 0.271 59 L C -0.598 176.419 176.870 0.245 0.000 0.993 59 L CA -0.100 54.799 54.840 0.098 0.000 0.819 59 L CB 2.342 44.428 42.059 0.046 0.000 1.294 59 L HN 0.621 nan 8.230 nan 0.000 0.414 60 T N 0.626 115.400 114.554 0.366 0.000 2.863 60 T HA 0.433 4.782 4.350 -0.001 0.000 0.285 60 T C 0.678 175.524 174.700 0.244 0.000 1.009 60 T CA 0.219 62.505 62.100 0.310 0.000 0.989 60 T CB 1.190 70.254 68.868 0.327 0.000 1.004 60 T HN 0.792 nan 8.240 nan 0.000 0.455 61 T N 2.668 117.341 114.554 0.198 0.000 3.086 61 T HA 0.369 4.719 4.350 -0.001 0.000 0.250 61 T C 0.893 175.686 174.700 0.155 0.000 1.074 61 T CA -0.234 61.975 62.100 0.182 0.000 0.988 61 T CB -0.353 68.622 68.868 0.179 0.000 0.988 61 T HN 0.445 nan 8.240 nan 0.000 0.530 62 L N 1.611 122.916 121.223 0.138 0.000 2.472 62 L HA 0.297 4.637 4.340 -0.001 0.000 0.260 62 L C 0.985 177.905 176.870 0.082 0.000 1.209 62 L CA -0.646 54.251 54.840 0.095 0.000 0.817 62 L CB 0.294 42.398 42.059 0.075 0.000 1.106 62 L HN 0.297 nan 8.230 nan 0.000 0.479 63 E N 0.838 121.070 120.200 0.054 0.000 2.465 63 E HA 0.077 4.426 4.350 -0.001 0.000 0.260 63 E C -1.351 175.246 176.600 -0.005 0.000 0.980 63 E CA -0.196 56.226 56.400 0.037 0.000 0.927 63 E CB 0.851 30.567 29.700 0.027 0.000 0.934 63 E HN 0.247 nan 8.360 nan 0.000 0.459 64 V N 4.696 124.592 119.914 -0.030 0.000 2.495 64 V HA 0.118 4.237 4.120 -0.001 0.000 0.298 64 V C 1.122 177.128 176.094 -0.148 0.000 1.031 64 V CA -0.086 62.096 62.300 -0.196 0.000 0.871 64 V CB 1.525 33.026 31.823 -0.537 0.000 0.988 64 V HN 0.962 nan 8.190 nan 0.000 0.432 65 T N 1.954 116.415 114.554 -0.155 0.000 3.115 65 T HA 0.286 4.635 4.350 -0.001 0.000 0.235 65 T C 0.980 175.579 174.700 -0.169 0.000 0.999 65 T CA 0.606 62.651 62.100 -0.091 0.000 1.276 65 T CB -0.034 68.830 68.868 -0.006 0.000 0.967 65 T HN 0.845 nan 8.240 nan 0.000 0.420 66 A N 2.709 125.408 122.820 -0.202 0.000 2.451 66 A HA 0.578 4.897 4.320 -0.001 0.000 0.266 66 A C 0.739 178.146 177.584 -0.295 0.000 1.119 66 A CA -0.038 51.850 52.037 -0.250 0.000 0.786 66 A CB -0.423 18.456 19.000 -0.200 0.000 1.061 66 A HN 0.883 nan 8.150 nan 0.000 0.503 67 T N -0.215 114.185 114.554 -0.256 0.000 2.645 67 T HA 0.380 4.730 4.350 -0.001 0.000 0.273 67 T C 0.758 175.392 174.700 -0.111 0.000 0.960 67 T CA -0.366 61.648 62.100 -0.143 0.000 1.051 67 T CB 0.717 69.541 68.868 -0.073 0.000 1.366 67 T HN 0.501 nan 8.240 nan 0.000 0.536 68 Q N -0.083 119.707 119.800 -0.016 0.000 2.291 68 Q HA -0.019 4.321 4.340 -0.001 0.000 0.205 68 Q C 0.661 176.571 176.000 -0.150 0.000 0.970 68 Q CA 1.258 57.014 55.803 -0.079 0.000 0.876 68 Q CB 0.014 28.736 28.738 -0.026 0.000 0.935 68 Q HN 0.584 nan 8.270 nan 0.000 0.455 69 D N -0.734 119.592 120.400 -0.123 0.000 2.441 69 D HA 0.042 4.681 4.640 -0.001 0.000 0.210 69 D C 0.029 176.205 176.300 -0.206 0.000 1.102 69 D CA 0.294 54.213 54.000 -0.135 0.000 0.840 69 D CB 0.682 41.462 40.800 -0.034 0.000 0.990 69 D HN 0.121 nan 8.370 nan 0.000 0.505 70 Q N 0.033 119.667 119.800 -0.278 0.000 2.331 70 Q HA 0.320 4.660 4.340 -0.001 0.000 0.272 70 Q C -1.402 174.314 176.000 -0.475 0.000 1.062 70 Q CA -0.598 55.038 55.803 -0.278 0.000 0.806 70 Q CB 1.606 30.265 28.738 -0.130 0.000 1.312 70 Q HN -0.246 nan 8.270 nan 0.000 0.431 71 F N 0.742 120.422 119.950 -0.450 0.000 2.389 71 F HA 0.680 5.206 4.527 -0.001 0.000 0.337 71 F C 1.061 176.415 175.800 -0.743 0.000 1.112 71 F CA 0.624 58.124 58.000 -0.833 0.000 1.192 71 F CB 1.627 39.668 39.000 -1.599 0.000 1.185 71 F HN 0.571 nan 8.300 nan 0.000 0.552 72 G N 1.394 109.888 108.800 -0.510 0.000 2.696 72 G HA2 0.419 4.378 3.960 -0.001 0.000 0.295 72 G HA3 0.419 4.378 3.960 -0.001 0.000 0.295 72 G C -2.185 172.657 174.900 -0.097 0.000 1.398 72 G CA -0.862 44.126 45.100 -0.186 0.000 0.920 72 G HN 0.551 nan 8.290 nan 0.000 0.492 73 W N 0.263 121.719 121.300 0.260 0.000 2.238 73 W HA 0.534 5.193 4.660 -0.001 0.000 0.321 73 W C 0.711 177.310 176.519 0.133 0.000 1.293 73 W CA 0.365 57.859 57.345 0.249 0.000 1.204 73 W CB 1.849 31.435 29.460 0.210 0.000 1.167 73 W HN 0.710 nan 8.180 nan 0.000 0.553 74 G N 2.410 111.447 108.800 0.396 0.000 2.571 74 G HA2 0.527 4.486 3.960 -0.001 0.000 0.304 74 G HA3 0.527 4.486 3.960 -0.001 0.000 0.304 74 G C -1.761 173.293 174.900 0.258 0.000 1.314 74 G CA -1.224 44.026 45.100 0.250 0.000 0.975 74 G HN 0.450 nan 8.290 nan 0.000 0.485 75 R N 1.696 122.309 120.500 0.189 0.000 2.308 75 R HA 0.435 4.775 4.340 -0.001 0.000 0.305 75 R C -0.278 176.112 176.300 0.149 0.000 1.053 75 R CA -0.467 55.729 56.100 0.160 0.000 0.957 75 R CB 1.078 31.451 30.300 0.121 0.000 1.022 75 R HN 0.265 nan 8.270 nan 0.000 0.461 76 V N 4.661 124.666 119.914 0.150 0.000 2.521 76 V HA -0.005 4.114 4.120 -0.001 0.000 0.286 76 V C 1.408 177.586 176.094 0.140 0.000 1.034 76 V CA 0.522 62.914 62.300 0.153 0.000 1.045 76 V CB 1.149 33.063 31.823 0.152 0.000 0.974 76 V HN 1.052 nan 8.190 nan 0.000 0.480 77 T N 0.772 115.420 114.554 0.155 0.000 2.990 77 T HA 0.272 4.621 4.350 -0.001 0.000 0.249 77 T C 0.334 175.093 174.700 0.099 0.000 1.039 77 T CA 0.075 62.242 62.100 0.111 0.000 1.036 77 T CB 0.454 69.374 68.868 0.087 0.000 0.994 77 T HN 0.654 nan 8.240 nan 0.000 0.489 78 E N 0.166 120.468 120.200 0.171 0.000 2.378 78 E HA 0.497 4.846 4.350 -0.001 0.000 0.283 78 E C -2.183 174.604 176.600 0.312 0.000 0.979 78 E CA -0.733 55.766 56.400 0.165 0.000 0.795 78 E CB 2.479 32.177 29.700 -0.004 0.000 1.221 78 E HN 0.046 nan 8.360 nan 0.000 0.428 79 V N 4.084 124.158 119.914 0.266 0.000 2.417 79 V HA 0.571 4.690 4.120 -0.001 0.000 0.291 79 V C -0.304 175.976 176.094 0.310 0.000 1.024 79 V CA -0.586 61.913 62.300 0.331 0.000 0.861 79 V CB 1.560 33.562 31.823 0.299 0.000 0.985 79 V HN 0.572 nan 8.190 nan 0.000 0.436 80 R N 3.483 124.212 120.500 0.383 0.000 2.435 80 R HA 0.390 4.729 4.340 -0.001 0.000 0.308 80 R C 0.548 177.039 176.300 0.319 0.000 0.975 80 R CA -0.628 55.653 56.100 0.302 0.000 0.867 80 R CB 1.940 32.440 30.300 0.333 0.000 1.171 80 R HN 0.627 nan 8.270 nan 0.000 0.470 81 K N 0.869 121.369 120.400 0.167 0.000 2.209 81 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 81 K C 0.554 177.254 176.600 0.165 0.000 1.048 81 K CA 1.646 57.954 56.287 0.035 0.000 0.940 81 K CB 0.190 32.602 32.500 -0.147 0.000 0.729 81 K HN 0.545 nan 8.250 nan 0.000 0.451 82 D N -0.242 120.256 120.400 0.163 0.000 2.328 82 D HA -0.032 4.607 4.640 -0.001 0.000 0.221 82 D C 1.238 177.654 176.300 0.193 0.000 1.072 82 D CA 0.123 54.218 54.000 0.157 0.000 0.850 82 D CB 0.268 41.132 40.800 0.106 0.000 0.922 82 D HN 0.066 nan 8.370 nan 0.000 0.516 83 L N -0.832 120.539 121.223 0.247 0.000 2.658 83 L HA 0.575 4.914 4.340 -0.001 0.000 0.201 83 L C 0.885 177.868 176.870 0.187 0.000 1.050 83 L CA 1.351 56.318 54.840 0.210 0.000 0.893 83 L CB 0.658 42.823 42.059 0.176 0.000 1.503 83 L HN 0.241 nan 8.230 nan 0.000 0.485 84 G N -0.577 108.347 108.800 0.207 0.000 2.347 84 G HA2 0.336 4.296 3.960 -0.001 0.000 0.224 84 G HA3 0.336 4.296 3.960 -0.001 0.000 0.224 84 G C -1.499 173.421 174.900 0.034 0.000 1.318 84 G CA -0.082 45.005 45.100 -0.021 0.000 1.016 84 G HN 0.863 nan 8.290 nan 0.000 0.469 85 V N -2.263 117.588 119.914 -0.105 0.000 2.823 85 V HA 0.899 5.018 4.120 -0.001 0.000 0.312 85 V C -0.744 175.310 176.094 -0.067 0.000 1.072 85 V CA -1.282 61.040 62.300 0.037 0.000 0.937 85 V CB 1.616 33.471 31.823 0.053 0.000 1.013 85 V HN 0.825 nan 8.190 nan 0.000 0.430 86 F N 2.349 122.334 119.950 0.059 0.000 2.404 86 F HA 0.766 5.292 4.527 -0.001 0.000 0.339 86 F C 0.247 176.076 175.800 0.048 0.000 1.105 86 F CA -0.546 57.478 58.000 0.040 0.000 1.087 86 F CB 1.989 41.010 39.000 0.036 0.000 1.143 86 F HN 0.395 nan 8.300 nan 0.000 0.491 87 V N 2.175 122.201 119.914 0.187 0.000 2.540 87 V HA 0.258 4.377 4.120 -0.001 0.000 0.302 87 V C -0.935 175.235 176.094 0.126 0.000 1.035 87 V CA -0.871 61.514 62.300 0.141 0.000 0.873 87 V CB 1.890 33.769 31.823 0.094 0.000 0.992 87 V HN 0.574 nan 8.190 nan 0.000 0.428 88 D N 3.047 123.519 120.400 0.119 0.000 2.396 88 D HA 0.256 4.895 4.640 -0.001 0.000 0.225 88 D C 1.077 177.427 176.300 0.084 0.000 1.121 88 D CA -0.055 54.000 54.000 0.091 0.000 0.853 88 D CB 1.650 42.501 40.800 0.085 0.000 1.043 88 D HN 0.709 nan 8.370 nan 0.000 0.500 89 T N 0.439 115.022 114.554 0.048 0.000 3.122 89 T HA 0.355 4.704 4.350 -0.001 0.000 0.250 89 T C 1.359 176.060 174.700 0.001 0.000 1.067 89 T CA 0.179 62.299 62.100 0.033 0.000 0.966 89 T CB 0.147 69.005 68.868 -0.016 0.000 1.002 89 T HN 0.532 nan 8.240 nan 0.000 0.542 90 G N 1.299 110.100 108.800 0.001 0.000 2.157 90 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.239 90 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.239 90 G C -0.096 174.771 174.900 -0.055 0.000 0.982 90 G CA -0.186 44.909 45.100 -0.009 0.000 0.650 90 G HN 0.604 nan 8.290 nan 0.000 0.527 91 L N 1.570 122.722 121.223 -0.117 0.000 2.410 91 L HA 0.314 4.653 4.340 -0.001 0.000 0.273 91 L C -1.732 175.089 176.870 -0.081 0.000 1.144 91 L CA -1.777 52.920 54.840 -0.238 0.000 0.863 91 L CB 0.691 42.463 42.059 -0.479 0.000 1.140 91 L HN -0.094 nan 8.230 nan 0.000 0.463 92 P HA 0.002 nan 4.420 nan 0.000 0.263 92 P C -0.493 176.954 177.300 0.245 0.000 1.195 92 P CA 0.188 63.385 63.100 0.161 0.000 0.762 92 P CB 0.317 32.151 31.700 0.224 0.000 0.799 93 D N -0.095 120.405 120.400 0.167 0.000 2.945 93 D HA -0.196 4.443 4.640 -0.001 0.000 0.225 93 D C 0.069 176.480 176.300 0.185 0.000 1.158 93 D CA 1.362 55.461 54.000 0.164 0.000 0.805 93 D CB -0.895 40.008 40.800 0.172 0.000 1.098 93 D HN 0.316 nan 8.370 nan 0.000 0.426 94 K N 0.956 121.450 120.400 0.157 0.000 2.615 94 K HA 0.375 4.694 4.320 -0.001 0.000 0.249 94 K C -1.092 175.558 176.600 0.083 0.000 0.977 94 K CA -0.284 56.088 56.287 0.142 0.000 0.833 94 K CB 1.417 34.035 32.500 0.197 0.000 1.208 94 K HN -0.050 nan 8.250 nan 0.000 0.443 95 E N 3.528 123.796 120.200 0.114 0.000 2.214 95 E HA 0.464 4.813 4.350 -0.001 0.000 0.274 95 E C -0.460 176.219 176.600 0.132 0.000 0.977 95 E CA -1.042 55.444 56.400 0.144 0.000 0.827 95 E CB 1.638 31.472 29.700 0.223 0.000 1.130 95 E HN 0.408 nan 8.360 nan 0.000 0.394 96 I N 1.564 122.177 120.570 0.072 0.000 2.412 96 I HA 0.167 4.336 4.170 -0.001 0.000 0.296 96 I C -0.481 175.563 176.117 -0.121 0.000 0.987 96 I CA -0.799 60.481 61.300 -0.033 0.000 1.180 96 I CB 1.595 39.577 38.000 -0.030 0.000 1.340 96 I HN 0.179 nan 8.210 nan 0.000 0.455 97 V N 6.729 126.466 119.914 -0.294 0.000 2.461 97 V HA 0.221 4.341 4.120 -0.001 0.000 0.275 97 V C 0.093 176.136 176.094 -0.085 0.000 1.047 97 V CA -0.646 61.404 62.300 -0.417 0.000 0.955 97 V CB 1.315 32.737 31.823 -0.669 0.000 0.988 97 V HN 0.410 nan 8.190 nan 0.000 0.471 98 V N 4.860 124.728 119.914 -0.075 0.000 2.368 98 V HA 0.219 4.338 4.120 -0.001 0.000 0.266 98 V C 0.716 176.796 176.094 -0.023 0.000 1.045 98 V CA -0.012 62.282 62.300 -0.009 0.000 0.899 98 V CB 1.442 33.224 31.823 -0.068 0.000 1.006 98 V HN 0.951 nan 8.190 nan 0.000 0.470 99 S N 4.229 119.976 115.700 0.078 0.000 2.560 99 S HA 0.106 4.576 4.470 -0.001 0.000 0.284 99 S C 1.317 175.840 174.600 -0.129 0.000 1.327 99 S CA -0.477 57.734 58.200 0.018 0.000 1.055 99 S CB 0.522 63.636 63.200 -0.145 0.000 0.868 99 S HN 0.724 nan 8.310 nan 0.000 0.506 100 L N 3.483 124.649 121.223 -0.094 0.000 2.263 100 L HA -0.045 4.295 4.340 -0.001 0.000 0.216 100 L C 1.757 178.598 176.870 -0.049 0.000 1.111 100 L CA 2.092 56.876 54.840 -0.093 0.000 0.773 100 L CB -1.164 41.037 42.059 0.236 0.000 0.906 100 L HN 0.726 nan 8.230 nan 0.000 0.439 101 D N 1.580 121.942 120.400 -0.064 0.000 2.264 101 D HA -0.222 4.417 4.640 -0.001 0.000 0.208 101 D C 1.717 177.974 176.300 -0.072 0.000 0.966 101 D CA 1.792 55.756 54.000 -0.061 0.000 0.864 101 D CB -0.515 40.226 40.800 -0.100 0.000 0.933 101 D HN 0.767 nan 8.370 nan 0.000 0.499 102 I N -3.006 117.497 120.570 -0.111 0.000 4.025 102 I HA 0.306 4.476 4.170 -0.001 0.000 0.336 102 I C 0.057 176.083 176.117 -0.152 0.000 1.390 102 I CA -0.627 60.607 61.300 -0.110 0.000 1.099 102 I CB 0.075 38.014 38.000 -0.102 0.000 1.049 102 I HN -0.199 nan 8.210 nan 0.000 0.394 103 L N 1.855 122.948 121.223 -0.216 0.000 2.399 103 L HA 0.569 4.908 4.340 -0.001 0.000 0.265 103 L C -2.033 174.780 176.870 -0.094 0.000 1.089 103 L CA -1.888 52.758 54.840 -0.324 0.000 0.802 103 L CB 0.410 41.935 42.059 -0.890 0.000 1.180 103 L HN -0.112 nan 8.230 nan 0.000 0.454 104 P HA -0.066 nan 4.420 nan 0.000 0.266 104 P C 0.374 177.855 177.300 0.302 0.000 1.193 104 P CA -0.010 63.180 63.100 0.150 0.000 0.770 104 P CB 0.547 32.362 31.700 0.191 0.000 0.836 105 E N 2.117 122.436 120.200 0.199 0.000 2.077 105 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 105 E C 0.262 176.965 176.600 0.172 0.000 0.989 105 E CA 0.928 57.442 56.400 0.190 0.000 0.800 105 E CB -0.106 29.657 29.700 0.105 0.000 0.746 105 E HN 0.427 nan 8.360 nan 0.000 0.452 106 L N 2.483 123.793 121.223 0.144 0.000 2.369 106 L HA 0.047 4.386 4.340 -0.001 0.000 0.279 106 L C 1.584 178.481 176.870 0.045 0.000 1.108 106 L CA -0.364 54.518 54.840 0.069 0.000 0.852 106 L CB 0.739 42.836 42.059 0.064 0.000 1.169 106 L HN -0.174 nan 8.230 nan 0.000 0.452 107 K N 2.322 122.623 120.400 -0.166 0.000 2.209 107 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 107 K C 1.364 177.874 176.600 -0.150 0.000 1.048 107 K CA 1.155 57.172 56.287 -0.450 0.000 0.940 107 K CB 0.126 32.307 32.500 -0.532 0.000 0.729 107 K HN 0.606 nan 8.250 nan 0.000 0.451 108 E N 0.532 120.706 120.200 -0.043 0.000 2.409 108 E HA -0.067 4.283 4.350 -0.001 0.000 0.198 108 E C 1.508 178.158 176.600 0.083 0.000 1.024 108 E CA 0.445 56.855 56.400 0.016 0.000 0.861 108 E CB 0.021 29.727 29.700 0.010 0.000 0.788 108 E HN 0.274 nan 8.360 nan 0.000 0.521 109 L N -0.521 120.786 121.223 0.140 0.000 2.585 109 L HA 0.117 4.456 4.340 -0.001 0.000 0.226 109 L C 0.440 177.479 176.870 0.281 0.000 1.113 109 L CA -0.450 54.496 54.840 0.176 0.000 0.876 109 L CB -0.002 42.145 42.059 0.147 0.000 1.072 109 L HN 0.089 nan 8.230 nan 0.000 0.468 110 W N 1.789 123.109 121.300 0.033 0.000 2.137 110 W HA 0.174 4.833 4.660 -0.001 0.000 0.344 110 W C -1.852 174.698 176.519 0.052 0.000 1.286 110 W CA -2.208 55.163 57.345 0.043 0.000 1.240 110 W CB -0.528 28.960 29.460 0.047 0.000 1.141 110 W HN -0.222 nan 8.180 nan 0.000 0.579 111 P HA 0.026 nan 4.420 nan 0.000 0.268 111 P C -0.513 176.925 177.300 0.230 0.000 1.208 111 P CA 0.075 63.284 63.100 0.182 0.000 0.777 111 P CB 0.471 32.241 31.700 0.117 0.000 0.875 112 K N 0.802 121.307 120.400 0.176 0.000 2.346 112 K HA 0.448 4.767 4.320 -0.001 0.000 0.238 112 K C -0.413 176.270 176.600 0.138 0.000 1.039 112 K CA -1.248 55.137 56.287 0.163 0.000 0.861 112 K CB 1.353 33.930 32.500 0.129 0.000 1.278 112 K HN 0.131 nan 8.250 nan 0.000 0.460 113 K N -0.024 120.451 120.400 0.125 0.000 2.530 113 K HA -0.044 4.275 4.320 -0.001 0.000 0.280 113 K C 0.564 177.219 176.600 0.092 0.000 1.004 113 K CA 1.907 58.259 56.287 0.108 0.000 1.071 113 K CB -0.409 32.144 32.500 0.087 0.000 0.876 113 K HN 0.903 nan 8.250 nan 0.000 0.487 114 G N 3.133 111.989 108.800 0.094 0.000 2.234 114 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.235 114 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.235 114 G C -0.176 174.779 174.900 0.092 0.000 0.997 114 G CA 0.166 45.315 45.100 0.082 0.000 0.623 114 G HN 0.705 nan 8.290 nan 0.000 0.514 115 D N 0.869 121.335 120.400 0.110 0.000 2.371 115 D HA 0.527 5.166 4.640 -0.001 0.000 0.242 115 D C 0.596 176.992 176.300 0.159 0.000 1.218 115 D CA 0.380 54.455 54.000 0.124 0.000 0.945 115 D CB 0.432 41.310 40.800 0.131 0.000 1.137 115 D HN 0.243 nan 8.370 nan 0.000 0.464 116 Q N 0.521 120.442 119.800 0.202 0.000 2.321 116 Q HA 0.512 4.851 4.340 -0.001 0.000 0.270 116 Q C -0.752 175.543 176.000 0.490 0.000 1.032 116 Q CA -0.534 55.458 55.803 0.314 0.000 0.784 116 Q CB 2.245 31.104 28.738 0.202 0.000 1.264 116 Q HN 0.329 nan 8.270 nan 0.000 0.448 117 L N 1.762 123.288 121.223 0.505 0.000 2.370 117 L HA 0.479 4.818 4.340 -0.001 0.000 0.266 117 L C -1.104 175.913 176.870 0.245 0.000 1.002 117 L CA -1.173 53.893 54.840 0.378 0.000 0.818 117 L CB 1.707 43.883 42.059 0.195 0.000 1.325 117 L HN 0.508 nan 8.230 nan 0.000 0.418 118 Y N 4.470 124.602 120.300 -0.280 0.000 2.369 118 Y HA 0.651 5.200 4.550 -0.001 0.000 0.337 118 Y C -0.366 175.385 175.900 -0.247 0.000 0.961 118 Y CA -1.109 56.546 58.100 -0.742 0.000 1.186 118 Y CB 0.817 38.427 38.460 -1.417 0.000 1.139 118 Y HN 0.394 nan 8.280 nan 0.000 0.494 119 I N 4.365 124.813 120.570 -0.204 0.000 2.934 119 I HA 0.774 4.943 4.170 -0.001 0.000 0.306 119 I C -1.139 174.873 176.117 -0.176 0.000 1.110 119 I CA -1.394 59.886 61.300 -0.034 0.000 1.019 119 I CB 2.575 40.556 38.000 -0.031 0.000 1.227 119 I HN 0.535 nan 8.210 nan 0.000 0.434 120 R N 3.980 124.309 120.500 -0.285 0.000 2.939 120 R HA 0.804 5.143 4.340 -0.001 0.000 0.254 120 R C -1.586 174.579 176.300 -0.224 0.000 1.123 120 R CA -1.045 54.763 56.100 -0.488 0.000 1.020 120 R CB 1.489 31.215 30.300 -0.956 0.000 1.206 120 R HN 0.686 nan 8.270 nan 0.000 0.491 121 L N 0.479 121.596 121.223 -0.176 0.000 2.334 121 L HA 0.543 4.882 4.340 -0.001 0.000 0.275 121 L C 0.040 176.892 176.870 -0.030 0.000 1.036 121 L CA -0.860 53.947 54.840 -0.056 0.000 0.807 121 L CB 1.606 43.662 42.059 -0.006 0.000 1.231 121 L HN 0.630 nan 8.230 nan 0.000 0.438 122 E N 1.194 121.420 120.200 0.043 0.000 2.340 122 E HA 0.486 4.835 4.350 -0.001 0.000 0.273 122 E C -1.600 175.077 176.600 0.128 0.000 0.891 122 E CA -0.592 55.843 56.400 0.059 0.000 0.757 122 E CB 3.327 33.055 29.700 0.046 0.000 1.231 122 E HN 0.183 nan 8.360 nan 0.000 0.439 123 V N 2.800 122.770 119.914 0.094 0.000 2.417 123 V HA 0.162 4.281 4.120 -0.001 0.000 0.291 123 V C 0.077 176.246 176.094 0.126 0.000 1.024 123 V CA -0.851 61.517 62.300 0.114 0.000 0.861 123 V CB 1.550 33.401 31.823 0.046 0.000 0.985 123 V HN 0.671 nan 8.190 nan 0.000 0.436 124 D N 4.589 125.110 120.400 0.202 0.000 2.478 124 D HA 0.206 4.845 4.640 -0.001 0.000 0.269 124 D C 0.778 177.133 176.300 0.092 0.000 1.232 124 D CA -0.653 53.435 54.000 0.147 0.000 1.059 124 D CB 0.788 41.721 40.800 0.222 0.000 1.104 124 D HN 0.167 nan 8.370 nan 0.000 0.566 125 K N -0.581 119.857 120.400 0.064 0.000 2.442 125 K HA -0.028 4.291 4.320 -0.001 0.000 0.198 125 K C 0.860 177.487 176.600 0.044 0.000 1.042 125 K CA 0.614 56.925 56.287 0.041 0.000 0.958 125 K CB -0.078 32.436 32.500 0.024 0.000 0.766 125 K HN 0.457 nan 8.250 nan 0.000 0.474 126 K N 0.858 121.299 120.400 0.068 0.000 2.437 126 K HA 0.006 4.325 4.320 -0.001 0.000 0.205 126 K C -0.672 175.957 176.600 0.048 0.000 1.026 126 K CA -0.064 56.258 56.287 0.057 0.000 1.153 126 K CB 0.485 33.029 32.500 0.073 0.000 0.863 126 K HN -0.041 nan 8.250 nan 0.000 0.502 127 D N 0.997 121.427 120.400 0.049 0.000 3.041 127 D HA -0.167 4.473 4.640 -0.001 0.000 0.220 127 D C -0.611 175.701 176.300 0.020 0.000 1.157 127 D CA 0.980 54.997 54.000 0.028 0.000 0.876 127 D CB -0.792 40.011 40.800 0.004 0.000 1.107 127 D HN 0.303 nan 8.370 nan 0.000 0.422 128 R N 0.161 120.690 120.500 0.049 0.000 2.297 128 R HA 0.602 4.941 4.340 -0.001 0.000 0.308 128 R C 0.520 176.782 176.300 -0.064 0.000 1.029 128 R CA -0.517 55.555 56.100 -0.046 0.000 0.929 128 R CB 1.228 31.492 30.300 -0.061 0.000 1.046 128 R HN 0.101 nan 8.270 nan 0.000 0.461 129 I N 2.974 123.434 120.570 -0.183 0.000 2.315 129 I HA 0.233 4.402 4.170 -0.001 0.000 0.291 129 I C -0.528 175.422 176.117 -0.279 0.000 1.006 129 I CA -0.300 60.933 61.300 -0.113 0.000 1.265 129 I CB 0.609 38.582 38.000 -0.046 0.000 1.387 129 I HN 0.364 nan 8.210 nan 0.000 0.475 130 W N 3.852 125.130 121.300 -0.036 0.000 2.719 130 W HA 0.680 5.340 4.660 -0.001 0.000 0.352 130 W C 0.375 176.854 176.519 -0.067 0.000 1.085 130 W CA -0.730 56.578 57.345 -0.061 0.000 1.187 130 W CB 1.576 30.999 29.460 -0.062 0.000 1.417 130 W HN 0.405 nan 8.180 nan 0.000 0.557 131 G N 1.623 110.532 108.800 0.181 0.000 2.343 131 G HA2 0.697 4.656 3.960 -0.001 0.000 0.319 131 G HA3 0.697 4.656 3.960 -0.001 0.000 0.319 131 G C -1.576 173.360 174.900 0.060 0.000 1.126 131 G CA -0.762 44.379 45.100 0.067 0.000 0.889 131 G HN 0.409 nan 8.290 nan 0.000 0.457 132 L N 2.522 123.761 121.223 0.026 0.000 2.313 132 L HA 0.401 4.741 4.340 -0.001 0.000 0.283 132 L C 0.085 177.006 176.870 0.085 0.000 1.013 132 L CA -0.772 54.093 54.840 0.042 0.000 0.816 132 L CB 1.867 43.951 42.059 0.042 0.000 1.236 132 L HN 0.268 nan 8.230 nan 0.000 0.419 133 L N 2.923 124.174 121.223 0.047 0.000 2.456 133 L HA 0.294 4.633 4.340 -0.001 0.000 0.272 133 L C 0.903 177.812 176.870 0.065 0.000 1.189 133 L CA -0.092 54.762 54.840 0.024 0.000 0.846 133 L CB 0.820 42.830 42.059 -0.081 0.000 1.111 133 L HN 0.725 nan 8.230 nan 0.000 0.475 134 A N 3.371 126.165 122.820 -0.044 0.000 2.445 134 A HA 0.299 4.618 4.320 -0.001 0.000 0.242 134 A C -0.758 176.778 177.584 -0.079 0.000 1.075 134 A CA 0.097 51.927 52.037 -0.345 0.000 0.777 134 A CB 0.009 18.448 19.000 -0.934 0.000 1.013 134 A HN 0.520 nan 8.150 nan 0.000 0.493 135 Y N -0.490 119.762 120.300 -0.079 0.000 2.519 135 Y HA 0.329 4.879 4.550 -0.001 0.000 0.324 135 Y C 1.636 177.585 175.900 0.082 0.000 1.214 135 Y CA 0.078 58.195 58.100 0.029 0.000 1.260 135 Y CB 1.020 39.476 38.460 -0.007 0.000 1.311 135 Y HN 0.857 nan 8.280 nan 0.000 0.505 136 Q N 0.763 120.713 119.800 0.249 0.000 2.096 136 Q HA -0.249 4.090 4.340 -0.001 0.000 0.208 136 Q C 1.348 177.416 176.000 0.114 0.000 0.993 136 Q CA 2.501 58.412 55.803 0.179 0.000 0.862 136 Q CB -0.127 28.632 28.738 0.035 0.000 0.915 136 Q HN 0.817 nan 8.270 nan 0.000 0.416 137 E N -0.338 119.911 120.200 0.081 0.000 2.204 137 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 137 E C 1.582 178.165 176.600 -0.029 0.000 0.989 137 E CA 0.981 57.393 56.400 0.021 0.000 0.824 137 E CB -0.035 29.663 29.700 -0.003 0.000 0.756 137 E HN 0.531 nan 8.360 nan 0.000 0.477 138 D N 0.304 120.655 120.400 -0.082 0.000 2.117 138 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 138 D C 1.719 177.790 176.300 -0.381 0.000 0.982 138 D CA 0.912 54.748 54.000 -0.274 0.000 0.828 138 D CB -0.228 40.214 40.800 -0.598 0.000 0.967 138 D HN 0.148 nan 8.370 nan 0.000 0.464 139 F N 1.619 121.366 119.950 -0.339 0.000 2.171 139 F HA -0.110 4.417 4.527 -0.001 0.000 0.300 139 F C 2.687 178.373 175.800 -0.190 0.000 1.090 139 F CA 0.976 58.727 58.000 -0.415 0.000 1.293 139 F CB -0.295 38.222 39.000 -0.805 0.000 1.013 139 F HN -0.090 nan 8.300 nan 0.000 0.486 140 Q N -0.317 119.509 119.800 0.044 0.000 2.124 140 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 140 Q C 2.299 178.304 176.000 0.008 0.000 0.977 140 Q CA 1.303 57.134 55.803 0.047 0.000 0.850 140 Q CB -0.222 28.544 28.738 0.046 0.000 0.901 140 Q HN 0.386 nan 8.270 nan 0.000 0.429 141 R N 0.098 120.579 120.500 -0.031 0.000 2.096 141 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 141 R C 2.280 178.560 176.300 -0.034 0.000 1.127 141 R CA 0.991 57.072 56.100 -0.032 0.000 0.968 141 R CB -0.320 29.956 30.300 -0.039 0.000 0.861 141 R HN 0.182 nan 8.270 nan 0.000 0.440 142 L N 0.769 121.944 121.223 -0.080 0.000 2.027 142 L HA 0.054 4.394 4.340 -0.001 0.000 0.206 142 L C 0.824 177.710 176.870 0.026 0.000 1.074 142 L CA 1.432 56.229 54.840 -0.071 0.000 0.745 142 L CB -0.570 41.332 42.059 -0.263 0.000 0.898 142 L HN 0.049 nan 8.230 nan 0.000 0.433 143 A N -0.410 122.456 122.820 0.077 0.000 2.313 143 A HA 0.565 4.884 4.320 -0.001 0.000 0.261 143 A C -0.071 177.548 177.584 0.058 0.000 1.090 143 A CA -0.352 51.772 52.037 0.144 0.000 0.807 143 A CB 0.217 19.348 19.000 0.217 0.000 1.055 143 A HN 0.505 nan 8.150 nan 0.000 0.492 144 R N 0.016 120.529 120.500 0.022 0.000 2.856 144 R HA 0.728 5.067 4.340 -0.001 0.000 0.258 144 R C -3.178 173.097 176.300 -0.043 0.000 1.066 144 R CA -2.319 53.767 56.100 -0.023 0.000 1.045 144 R CB -1.374 28.891 30.300 -0.059 0.000 1.178 144 R HN 0.352 nan 8.270 nan 0.000 0.499 145 P HA 0.134 nan 4.420 nan 0.000 0.266 145 P C -0.679 176.579 177.300 -0.069 0.000 1.195 145 P CA 0.005 63.092 63.100 -0.023 0.000 0.768 145 P CB 0.499 32.206 31.700 0.012 0.000 0.838 146 A N 3.014 125.850 122.820 0.027 0.000 2.366 146 A HA 0.304 4.623 4.320 -0.001 0.000 0.249 146 A C -0.533 177.196 177.584 0.242 0.000 1.084 146 A CA 0.030 52.115 52.037 0.079 0.000 0.794 146 A CB -0.232 18.867 19.000 0.165 0.000 1.034 146 A HN 0.418 nan 8.150 nan 0.000 0.491 147 Y N 0.674 121.072 120.300 0.163 0.000 2.335 147 Y HA 0.234 4.783 4.550 -0.001 0.000 0.323 147 Y C 1.390 177.237 175.900 -0.089 0.000 1.224 147 Y CA -0.786 57.330 58.100 0.028 0.000 1.241 147 Y CB 1.030 39.476 38.460 -0.023 0.000 1.235 147 Y HN 0.797 nan 8.280 nan 0.000 0.492 148 N N 0.775 119.315 118.700 -0.267 0.000 2.276 148 N HA -0.027 4.712 4.740 -0.001 0.000 0.212 148 N C -0.704 174.668 175.510 -0.231 0.000 1.127 148 N CA -0.140 52.532 53.050 -0.629 0.000 0.834 148 N CB -0.477 37.322 38.487 -1.146 0.000 1.014 148 N HN 0.644 nan 8.380 nan 0.000 0.491 152 N N 0.934 119.679 118.700 0.075 0.000 2.878 152 N HA -0.204 4.535 4.740 -0.001 0.000 0.247 152 N C -1.275 174.249 175.510 0.024 0.000 1.021 152 N CA 1.835 54.911 53.050 0.043 0.000 0.873 152 N CB -0.385 38.119 38.487 0.028 0.000 1.128 152 N HN 0.700 nan 8.380 nan 0.000 0.571 153 Q N -0.100 119.735 119.800 0.059 0.000 2.260 153 Q HA 0.439 4.778 4.340 -0.001 0.000 0.242 153 Q C -0.631 175.319 176.000 -0.083 0.000 0.932 153 Q CA -0.499 55.290 55.803 -0.023 0.000 0.891 153 Q CB 0.674 29.497 28.738 0.142 0.000 1.222 153 Q HN 0.299 nan 8.270 nan 0.000 0.453 154 N N 0.631 119.143 118.700 -0.315 0.000 2.405 154 N HA 0.547 5.286 4.740 -0.001 0.000 0.299 154 N C -1.691 173.479 175.510 -0.567 0.000 1.075 154 N CA -0.352 52.542 53.050 -0.260 0.000 0.884 154 N CB 1.035 39.413 38.487 -0.182 0.000 1.194 154 N HN 0.384 nan 8.380 nan 0.000 0.491 155 W N 1.272 122.566 121.300 -0.010 0.000 3.167 155 W HA 0.405 5.064 4.660 -0.001 0.000 0.324 155 W C -2.254 174.244 176.519 -0.035 0.000 1.230 155 W CA -1.532 55.798 57.345 -0.025 0.000 1.184 155 W CB 1.349 30.791 29.460 -0.031 0.000 1.414 155 W HN 0.315 nan 8.180 nan 0.000 0.551 156 P HA 0.407 nan 4.420 nan 0.000 0.271 156 P C -0.904 176.436 177.300 0.067 0.000 1.218 156 P CA 0.060 63.218 63.100 0.097 0.000 0.780 156 P CB 1.262 32.996 31.700 0.057 0.000 0.901 157 A N 3.430 126.271 122.820 0.035 0.000 2.459 157 A HA 0.649 4.968 4.320 -0.001 0.000 0.296 157 A C -0.757 176.848 177.584 0.035 0.000 1.039 157 A CA -0.696 51.355 52.037 0.023 0.000 0.698 157 A CB 0.903 19.922 19.000 0.031 0.000 1.261 157 A HN 0.423 nan 8.150 nan 0.000 0.405 158 I N 2.674 123.290 120.570 0.077 0.000 2.339 158 I HA 0.288 4.457 4.170 -0.001 0.000 0.290 158 I C -0.234 175.982 176.117 0.165 0.000 0.994 158 I CA -0.984 60.389 61.300 0.121 0.000 1.191 158 I CB 1.851 39.926 38.000 0.126 0.000 1.343 158 I HN 0.352 nan 8.210 nan 0.000 0.458 159 V N 7.350 127.321 119.914 0.094 0.000 2.529 159 V HA -0.091 4.029 4.120 -0.001 0.000 0.292 159 V C 0.345 176.477 176.094 0.062 0.000 1.028 159 V CA 0.417 62.724 62.300 0.013 0.000 1.074 159 V CB 0.020 31.838 31.823 -0.008 0.000 0.958 159 V HN 0.801 nan 8.190 nan 0.000 0.481 160 Y N 3.203 123.454 120.300 -0.081 0.000 2.471 160 Y HA 0.572 5.121 4.550 -0.001 0.000 0.249 160 Y C 0.521 176.344 175.900 -0.128 0.000 1.116 160 Y CA -0.828 57.170 58.100 -0.171 0.000 1.240 160 Y CB 0.390 38.438 38.460 -0.687 0.000 1.251 160 Y HN 0.465 nan 8.280 nan 0.000 0.527 161 R N 1.342 121.612 120.500 -0.383 0.000 2.536 161 R HA 0.514 4.853 4.340 -0.001 0.000 0.269 161 R C -2.341 173.923 176.300 -0.060 0.000 1.113 161 R CA -0.583 55.384 56.100 -0.221 0.000 0.948 161 R CB 1.398 31.474 30.300 -0.375 0.000 1.237 161 R HN 0.295 nan 8.270 nan 0.000 0.441 162 L N 4.259 125.482 121.223 0.001 0.000 2.322 162 L HA 0.653 4.992 4.340 -0.001 0.000 0.281 162 L C -0.311 176.618 176.870 0.098 0.000 1.014 162 L CA -1.038 53.829 54.840 0.044 0.000 0.815 162 L CB 1.744 43.814 42.059 0.019 0.000 1.247 162 L HN 0.475 nan 8.230 nan 0.000 0.421 163 K N 2.450 122.933 120.400 0.138 0.000 2.512 163 K HA 0.420 4.739 4.320 -0.001 0.000 0.263 163 K C 0.521 177.179 176.600 0.097 0.000 0.966 163 K CA -0.787 55.592 56.287 0.154 0.000 0.851 163 K CB 2.502 35.182 32.500 0.300 0.000 1.395 163 K HN 0.433 nan 8.250 nan 0.000 0.440 164 L N 0.824 122.099 121.223 0.087 0.000 2.079 164 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 164 L C 2.108 179.021 176.870 0.072 0.000 1.081 164 L CA 1.961 56.840 54.840 0.063 0.000 0.752 164 L CB -0.369 41.725 42.059 0.058 0.000 0.896 164 L HN 0.717 nan 8.230 nan 0.000 0.433 165 S N -1.295 114.477 115.700 0.120 0.000 2.481 165 S HA 0.259 4.729 4.470 -0.001 0.000 0.231 165 S C 0.905 175.607 174.600 0.171 0.000 0.996 165 S CA 0.253 58.550 58.200 0.162 0.000 0.942 165 S CB 0.016 63.330 63.200 0.190 0.000 0.768 165 S HN 0.529 nan 8.310 nan 0.000 0.520 166 G N -0.780 108.030 108.800 0.016 0.000 2.369 166 G HA2 0.344 4.303 3.960 -0.001 0.000 0.293 166 G HA3 0.344 4.303 3.960 -0.001 0.000 0.293 166 G C -1.372 173.174 174.900 -0.590 0.000 1.301 166 G CA -0.525 44.299 45.100 -0.461 0.000 0.913 166 G HN 0.217 nan 8.290 nan 0.000 0.540 167 T N 0.794 114.755 114.554 -0.988 0.000 2.797 167 T HA 0.630 4.980 4.350 -0.001 0.000 0.279 167 T C -0.894 173.382 174.700 -0.707 0.000 0.991 167 T CA -0.080 61.677 62.100 -0.572 0.000 0.979 167 T CB 0.971 69.605 68.868 -0.390 0.000 0.943 167 T HN 0.379 nan 8.240 nan 0.000 0.444 168 F N 2.922 122.638 119.950 -0.391 0.000 2.410 168 F HA 0.574 5.100 4.527 -0.001 0.000 0.349 168 F C 0.521 175.932 175.800 -0.648 0.000 1.117 168 F CA -0.813 56.925 58.000 -0.437 0.000 1.104 168 F CB 1.163 39.781 39.000 -0.638 0.000 1.122 168 F HN 0.330 nan 8.300 nan 0.000 0.483 169 V N 1.172 121.005 119.914 -0.136 0.000 2.962 169 V HA 0.600 4.720 4.120 -0.001 0.000 0.313 169 V C -1.848 174.449 176.094 0.338 0.000 1.099 169 V CA -1.129 61.197 62.300 0.042 0.000 0.971 169 V CB 1.895 33.719 31.823 0.001 0.000 1.028 169 V HN 0.637 nan 8.190 nan 0.000 0.430 170 Y N 3.219 123.651 120.300 0.221 0.000 2.364 170 Y HA 0.790 5.340 4.550 -0.001 0.000 0.340 170 Y C -1.023 174.929 175.900 0.086 0.000 0.975 170 Y CA -1.336 56.871 58.100 0.179 0.000 1.089 170 Y CB 1.943 40.546 38.460 0.237 0.000 1.192 170 Y HN 0.724 nan 8.280 nan 0.000 0.454 171 L N 9.679 130.561 121.223 -0.568 0.000 2.270 171 L HA 0.403 4.742 4.340 -0.001 0.000 0.286 171 L C -1.644 174.755 176.870 -0.785 0.000 1.059 171 L CA -1.693 52.855 54.840 -0.486 0.000 0.839 171 L CB 1.198 43.050 42.059 -0.343 0.000 1.221 171 L HN 0.565 nan 8.230 nan 0.000 0.431 172 P HA -0.104 nan 4.420 nan 0.000 0.225 172 P C 0.666 177.828 177.300 -0.230 0.000 1.156 172 P CA 0.947 63.820 63.100 -0.377 0.000 0.787 172 P CB 0.532 32.098 31.700 -0.223 0.000 0.802 173 E N 0.242 120.323 120.200 -0.198 0.000 2.285 173 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 173 E C 0.909 177.346 176.600 -0.272 0.000 0.997 173 E CA 0.846 57.162 56.400 -0.140 0.000 0.845 173 E CB -0.414 29.294 29.700 0.015 0.000 0.782 173 E HN 0.496 nan 8.360 nan 0.000 0.491 174 N N 0.099 118.558 118.700 -0.402 0.000 2.210 174 N HA -0.002 4.738 4.740 -0.001 0.000 0.203 174 N C -0.012 175.316 175.510 -0.302 0.000 1.175 174 N CA 0.017 52.808 53.050 -0.432 0.000 0.894 174 N CB 0.314 38.429 38.487 -0.620 0.000 1.041 174 N HN -0.057 nan 8.380 nan 0.000 0.506 178 G N 0.412 109.296 108.800 0.140 0.000 2.866 178 G HA2 0.825 4.784 3.960 -0.001 0.000 0.289 178 G HA3 0.825 4.784 3.960 -0.001 0.000 0.289 178 G C -2.474 172.484 174.900 0.096 0.000 1.396 178 G CA -0.524 44.631 45.100 0.093 0.000 0.848 178 G HN 0.367 nan 8.290 nan 0.000 0.515 179 F N -0.445 119.398 119.950 -0.179 0.000 2.608 179 F HA 0.716 5.242 4.527 -0.001 0.000 0.309 179 F C -1.336 174.293 175.800 -0.285 0.000 1.103 179 F CA -1.040 56.743 58.000 -0.362 0.000 0.954 179 F CB 1.891 40.594 39.000 -0.495 0.000 1.267 179 F HN 0.339 nan 8.300 nan 0.000 0.444 180 I N 5.313 125.293 120.570 -0.982 0.000 2.411 180 I HA 0.284 4.453 4.170 -0.001 0.000 0.284 180 I C -0.660 174.950 176.117 -0.844 0.000 1.012 180 I CA -0.636 60.286 61.300 -0.630 0.000 1.119 180 I CB 1.448 39.211 38.000 -0.394 0.000 1.261 180 I HN 0.593 nan 8.210 nan 0.000 0.448 181 H N 6.730 125.565 119.070 -0.392 0.000 2.690 181 H HA 0.094 4.649 4.556 -0.001 0.000 0.365 181 H C -1.575 173.629 175.328 -0.207 0.000 1.142 181 H CA -0.739 55.181 56.048 -0.214 0.000 1.417 181 H CB 0.503 30.256 29.762 -0.014 0.000 1.446 181 H HN 0.346 nan 8.280 nan 0.000 0.599 182 P HA -0.198 nan 4.420 nan 0.000 0.216 182 P C 1.247 178.510 177.300 -0.062 0.000 1.150 182 P CA 1.914 64.980 63.100 -0.057 0.000 0.837 182 P CB 0.156 31.845 31.700 -0.019 0.000 0.786 183 S N -1.302 114.380 115.700 -0.030 0.000 2.507 183 S HA -0.075 4.394 4.470 -0.001 0.000 0.235 183 S C 1.311 175.847 174.600 -0.107 0.000 0.988 183 S CA 0.865 59.027 58.200 -0.062 0.000 0.944 183 S CB -0.733 62.437 63.200 -0.050 0.000 0.762 183 S HN 0.117 nan 8.310 nan 0.000 0.526 184 E N 1.132 121.267 120.200 -0.107 0.000 2.499 184 E HA 0.235 4.584 4.350 -0.001 0.000 0.199 184 E C 0.272 176.733 176.600 -0.233 0.000 1.016 184 E CA -0.025 56.290 56.400 -0.142 0.000 0.933 184 E CB 0.476 30.137 29.700 -0.064 0.000 1.050 184 E HN 0.791 nan 8.360 nan 0.000 0.462 185 R N -2.118 118.205 120.500 -0.295 0.000 2.870 185 R HA 0.464 4.803 4.340 -0.001 0.000 0.262 185 R C -0.120 175.904 176.300 -0.459 0.000 1.112 185 R CA -0.701 55.170 56.100 -0.382 0.000 0.976 185 R CB -0.020 30.175 30.300 -0.175 0.000 1.261 185 R HN -0.237 nan 8.270 nan 0.000 0.453 186 Y N -0.338 119.949 120.300 -0.022 0.000 2.800 186 Y HA 0.689 5.239 4.550 -0.001 0.000 0.176 186 Y C 1.107 176.998 175.900 -0.016 0.000 0.915 186 Y CA 0.108 58.199 58.100 -0.015 0.000 1.372 186 Y CB -0.591 37.863 38.460 -0.011 0.000 1.069 186 Y HN 0.732 nan 8.280 nan 0.000 0.446 187 A N 0.953 123.885 122.820 0.187 0.000 2.425 187 A HA 0.085 4.404 4.320 -0.001 0.000 0.242 187 A C 0.070 177.683 177.584 0.050 0.000 1.077 187 A CA -0.485 51.605 52.037 0.088 0.000 0.781 187 A CB -0.193 18.849 19.000 0.070 0.000 1.020 187 A HN 0.436 nan 8.150 nan 0.000 0.494 188 E N 1.343 121.560 120.200 0.028 0.000 2.694 188 E HA 0.019 4.368 4.350 -0.001 0.000 0.250 188 E C -2.062 174.548 176.600 0.015 0.000 0.963 188 E CA -0.526 55.880 56.400 0.011 0.000 0.949 188 E CB -0.175 29.536 29.700 0.019 0.000 0.911 188 E HN 0.299 nan 8.360 nan 0.000 0.500 189 P HA 0.046 nan 4.420 nan 0.000 0.269 189 P C -0.124 177.189 177.300 0.022 0.000 1.209 189 P CA 0.191 63.293 63.100 0.003 0.000 0.776 189 P CB 0.593 32.273 31.700 -0.034 0.000 0.876 190 R N 1.364 121.891 120.500 0.045 0.000 2.531 190 R HA 0.300 4.639 4.340 -0.001 0.000 0.273 190 R C 0.015 176.353 176.300 0.065 0.000 1.070 190 R CA -1.014 55.129 56.100 0.073 0.000 1.112 190 R CB 0.118 30.476 30.300 0.097 0.000 1.049 190 R HN 0.382 nan 8.270 nan 0.000 0.508 191 L N 1.801 123.068 121.223 0.074 0.000 2.559 191 L HA 0.101 4.440 4.340 -0.001 0.000 0.274 191 L C 1.098 178.026 176.870 0.096 0.000 1.205 191 L CA 1.861 56.739 54.840 0.064 0.000 0.907 191 L CB 0.413 42.495 42.059 0.039 0.000 1.153 191 L HN 0.937 nan 8.230 nan 0.000 0.490 192 G N 2.533 111.406 108.800 0.123 0.000 2.176 192 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.253 192 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.253 192 G C 0.377 175.359 174.900 0.137 0.000 0.979 192 G CA 0.365 45.567 45.100 0.170 0.000 0.641 192 G HN 0.837 nan 8.290 nan 0.000 0.530 193 Q N 0.453 120.312 119.800 0.098 0.000 2.337 193 Q HA 0.446 4.785 4.340 -0.001 0.000 0.270 193 Q C 0.145 176.184 176.000 0.065 0.000 1.002 193 Q CA -0.131 55.718 55.803 0.076 0.000 0.888 193 Q CB 0.786 29.558 28.738 0.056 0.000 1.222 193 Q HN 0.266 nan 8.270 nan 0.000 0.400 194 V N 6.485 126.431 119.914 0.053 0.000 2.364 194 V HA 0.317 4.436 4.120 -0.001 0.000 0.272 194 V C 0.016 176.128 176.094 0.030 0.000 1.036 194 V CA -0.368 61.953 62.300 0.035 0.000 0.880 194 V CB 0.703 32.539 31.823 0.022 0.000 0.991 194 V HN 0.684 nan 8.190 nan 0.000 0.460 195 L N 3.418 124.657 121.223 0.027 0.000 2.322 195 L HA 0.631 4.970 4.340 -0.001 0.000 0.269 195 L C -0.375 176.513 176.870 0.029 0.000 1.012 195 L CA -0.716 54.140 54.840 0.026 0.000 0.815 195 L CB 1.996 44.065 42.059 0.017 0.000 1.295 195 L HN 0.492 nan 8.230 nan 0.000 0.438 196 D N 1.788 122.206 120.400 0.029 0.000 2.454 196 D HA 0.497 5.136 4.640 -0.001 0.000 0.225 196 D C -0.754 175.565 176.300 0.031 0.000 1.081 196 D CA -0.136 53.880 54.000 0.026 0.000 0.864 196 D CB 1.366 42.174 40.800 0.012 0.000 1.040 196 D HN 0.558 nan 8.370 nan 0.000 0.517 197 A N 4.195 127.043 122.820 0.048 0.000 2.317 197 A HA 0.646 4.965 4.320 -0.001 0.000 0.327 197 A C 0.012 177.636 177.584 0.067 0.000 1.178 197 A CA -0.870 51.197 52.037 0.051 0.000 0.817 197 A CB 0.929 19.961 19.000 0.054 0.000 1.189 197 A HN 0.577 nan 8.150 nan 0.000 0.489 198 R N 2.263 122.794 120.500 0.051 0.000 2.346 198 R HA 0.535 4.874 4.340 -0.001 0.000 0.311 198 R C -1.283 175.068 176.300 0.085 0.000 0.983 198 R CA -0.452 55.681 56.100 0.056 0.000 0.880 198 R CB 1.122 31.439 30.300 0.029 0.000 1.100 198 R HN 0.474 nan 8.270 nan 0.000 0.453 199 V N 7.503 127.491 119.914 0.123 0.000 2.470 199 V HA 0.071 4.191 4.120 -0.001 0.000 0.276 199 V C 1.169 177.326 176.094 0.105 0.000 1.040 199 V CA 0.197 62.580 62.300 0.138 0.000 1.008 199 V CB 0.771 32.708 31.823 0.190 0.000 0.990 199 V HN 0.813 nan 8.190 nan 0.000 0.477 200 I N 1.806 122.434 120.570 0.097 0.000 4.154 200 I HA 0.755 4.924 4.170 -0.001 0.000 0.334 200 I C 0.678 176.852 176.117 0.095 0.000 1.371 200 I CA 0.116 61.464 61.300 0.080 0.000 1.110 200 I CB 0.667 38.702 38.000 0.058 0.000 1.085 200 I HN 0.633 nan 8.210 nan 0.000 0.398 201 G N 0.985 109.861 108.800 0.127 0.000 2.441 201 G HA2 0.432 4.391 3.960 -0.001 0.000 0.294 201 G HA3 0.432 4.391 3.960 -0.001 0.000 0.294 201 G C -2.353 172.678 174.900 0.218 0.000 1.393 201 G CA -0.587 44.606 45.100 0.155 0.000 0.796 201 G HN 0.025 nan 8.290 nan 0.000 0.494 202 F N 0.646 120.631 119.950 0.058 0.000 2.518 202 F HA 0.777 5.303 4.527 -0.001 0.000 0.323 202 F C 0.045 175.873 175.800 0.048 0.000 1.129 202 F CA -1.061 56.973 58.000 0.056 0.000 0.920 202 F CB 2.084 41.118 39.000 0.055 0.000 1.160 202 F HN 0.451 nan 8.300 nan 0.000 0.440 203 R N 5.193 125.386 120.500 -0.511 0.000 2.215 203 R HA 0.255 4.595 4.340 -0.001 0.000 0.337 203 R C 0.737 176.723 176.300 -0.524 0.000 1.010 203 R CA -0.098 55.795 56.100 -0.346 0.000 0.871 203 R CB 0.782 30.950 30.300 -0.221 0.000 1.134 203 R HN 0.874 nan 8.270 nan 0.000 0.477 204 E N 2.358 122.424 120.200 -0.224 0.000 2.110 204 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 204 E C 1.592 178.152 176.600 -0.067 0.000 0.988 204 E CA 1.277 57.646 56.400 -0.051 0.000 0.804 204 E CB 0.098 29.869 29.700 0.118 0.000 0.745 204 E HN 0.454 nan 8.360 nan 0.000 0.458 205 V N 2.613 122.484 119.914 -0.072 0.000 2.392 205 V HA -0.202 3.918 4.120 -0.001 0.000 0.249 205 V C 1.107 177.172 176.094 -0.049 0.000 1.059 205 V CA 2.396 64.670 62.300 -0.042 0.000 1.051 205 V CB -0.179 31.621 31.823 -0.040 0.000 0.658 205 V HN 0.392 nan 8.190 nan 0.000 0.455 206 D N -2.050 118.295 120.400 -0.092 0.000 2.540 206 D HA 0.116 4.755 4.640 -0.001 0.000 0.229 206 D C 0.661 176.899 176.300 -0.103 0.000 1.250 206 D CA -0.500 53.459 54.000 -0.068 0.000 0.817 206 D CB -0.435 40.339 40.800 -0.044 0.000 1.060 206 D HN 0.445 nan 8.370 nan 0.000 0.508 207 R N 0.378 120.752 120.500 -0.210 0.000 3.188 207 R HA -0.133 4.207 4.340 -0.001 0.000 0.247 207 R C -0.437 175.713 176.300 -0.250 0.000 0.918 207 R CA 1.219 57.143 56.100 -0.293 0.000 0.629 207 R CB -2.571 27.743 30.300 0.024 0.000 1.087 207 R HN 0.589 nan 8.270 nan 0.000 0.462 208 T N -2.545 111.799 114.554 -0.350 0.000 2.930 208 T HA 0.745 5.095 4.350 -0.001 0.000 0.290 208 T C 0.268 174.851 174.700 -0.195 0.000 1.052 208 T CA -1.184 60.816 62.100 -0.167 0.000 1.017 208 T CB 2.080 70.909 68.868 -0.065 0.000 1.137 208 T HN 0.160 nan 8.240 nan 0.000 0.511 209 L N 1.976 123.179 121.223 -0.033 0.000 2.307 209 L HA 0.513 4.852 4.340 -0.001 0.000 0.282 209 L C 0.205 177.110 176.870 0.058 0.000 1.051 209 L CA -1.053 53.812 54.840 0.042 0.000 0.804 209 L CB 1.145 43.259 42.059 0.092 0.000 1.197 209 L HN 0.670 nan 8.230 nan 0.000 0.431 210 N N 3.133 121.885 118.700 0.087 0.000 2.455 210 N HA 0.598 5.337 4.740 -0.001 0.000 0.280 210 N C -1.282 174.290 175.510 0.104 0.000 1.055 210 N CA -0.117 53.006 53.050 0.122 0.000 0.961 210 N CB 0.756 39.332 38.487 0.149 0.000 1.121 210 N HN 0.420 nan 8.380 nan 0.000 0.476 211 L N 0.807 122.075 121.223 0.074 0.000 2.371 211 L HA 0.592 4.932 4.340 -0.001 0.000 0.262 211 L C -0.199 176.677 176.870 0.011 0.000 1.006 211 L CA -0.894 53.971 54.840 0.042 0.000 0.818 211 L CB 2.045 44.115 42.059 0.018 0.000 1.354 211 L HN 0.413 nan 8.230 nan 0.000 0.415 212 S N 0.351 116.056 115.700 0.007 0.000 2.548 212 S HA 0.624 5.093 4.470 -0.001 0.000 0.286 212 S C 0.086 174.673 174.600 -0.021 0.000 1.098 212 S CA -0.598 57.589 58.200 -0.023 0.000 0.930 212 S CB 1.487 64.678 63.200 -0.014 0.000 1.070 212 S HN 0.604 nan 8.310 nan 0.000 0.480 213 L N 2.464 123.655 121.223 -0.052 0.000 2.640 213 L HA 0.349 4.688 4.340 -0.001 0.000 0.230 213 L C 0.606 177.493 176.870 0.029 0.000 1.123 213 L CA 0.056 54.894 54.840 -0.002 0.000 0.900 213 L CB -0.065 42.001 42.059 0.010 0.000 1.146 213 L HN 0.443 nan 8.230 nan 0.000 0.484 214 K N 1.111 121.478 120.400 -0.054 0.000 2.098 214 K HA 0.359 4.678 4.320 -0.001 0.000 0.257 214 K C -2.266 174.372 176.600 0.064 0.000 0.999 214 K CA -1.832 54.449 56.287 -0.010 0.000 0.924 214 K CB 0.539 32.966 32.500 -0.121 0.000 1.028 214 K HN -0.225 nan 8.250 nan 0.000 0.466 215 P HA 0.083 nan 4.420 nan 0.000 0.272 215 P C -0.696 176.640 177.300 0.060 0.000 1.223 215 P CA -0.145 63.007 63.100 0.086 0.000 0.784 215 P CB 0.491 32.253 31.700 0.104 0.000 0.923 216 R N 0.633 121.161 120.500 0.046 0.000 2.697 216 R HA 0.107 4.446 4.340 -0.001 0.000 0.265 216 R C 0.815 177.147 176.300 0.053 0.000 1.009 216 R CA 0.131 56.252 56.100 0.034 0.000 1.099 216 R CB -0.075 30.235 30.300 0.015 0.000 0.965 216 R HN 0.457 nan 8.270 nan 0.000 0.428 217 S N 2.240 117.966 115.700 0.043 0.000 2.546 217 S HA -0.087 4.382 4.470 -0.001 0.000 0.290 217 S C -0.216 174.431 174.600 0.079 0.000 1.290 217 S CA -0.458 57.782 58.200 0.067 0.000 1.069 217 S CB 0.118 63.342 63.200 0.039 0.000 0.846 217 S HN 0.363 nan 8.310 nan 0.000 0.495 218 F N 5.462 125.414 119.950 0.003 0.000 2.578 218 F HA 0.303 4.830 4.527 -0.001 0.000 0.381 218 F C 0.619 176.417 175.800 -0.003 0.000 1.069 218 F CA 0.560 58.560 58.000 0.000 0.000 1.231 218 F CB 0.310 39.311 39.000 0.002 0.000 1.086 218 F HN 0.590 nan 8.300 nan 0.000 0.564 222 E N 1.319 121.483 120.200 -0.060 0.000 2.392 222 E HA 0.137 4.486 4.350 -0.001 0.000 0.256 222 E C 0.289 176.860 176.600 -0.048 0.000 1.145 222 E CA -0.300 56.072 56.400 -0.045 0.000 0.929 222 E CB 0.678 30.351 29.700 -0.044 0.000 0.998 222 E HN 0.459 nan 8.360 nan 0.000 0.442 223 N N 1.297 119.978 118.700 -0.033 0.000 2.104 223 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 223 N C 0.985 176.472 175.510 -0.038 0.000 1.024 223 N CA 1.131 54.165 53.050 -0.026 0.000 0.853 223 N CB -0.085 38.396 38.487 -0.011 0.000 1.008 223 N HN 0.395 nan 8.380 nan 0.000 0.424 224 D N 0.704 121.074 120.400 -0.050 0.000 2.117 224 D HA -0.028 4.612 4.640 -0.001 0.000 0.198 224 D C 1.834 178.053 176.300 -0.135 0.000 0.982 224 D CA 1.018 54.971 54.000 -0.078 0.000 0.828 224 D CB -0.323 40.435 40.800 -0.070 0.000 0.967 224 D HN 0.225 nan 8.370 nan 0.000 0.464 225 A N 0.530 123.273 122.820 -0.128 0.000 1.902 225 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 225 A C 1.589 179.104 177.584 -0.115 0.000 1.181 225 A CA 1.052 53.000 52.037 -0.149 0.000 0.623 225 A CB -0.490 18.434 19.000 -0.128 0.000 0.818 225 A HN 0.197 nan 8.150 nan 0.000 0.443 229 L N 1.570 122.793 121.223 -0.000 0.000 2.017 229 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 229 L C 2.246 179.158 176.870 0.071 0.000 1.073 229 L CA 2.715 57.570 54.840 0.025 0.000 0.745 229 L CB -0.734 41.314 42.059 -0.018 0.000 0.894 229 L HN 0.215 nan 8.230 nan 0.000 0.432 230 T N -1.497 113.105 114.554 0.080 0.000 2.746 230 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 230 T C 1.654 176.433 174.700 0.132 0.000 1.039 230 T CA 1.842 63.993 62.100 0.085 0.000 1.142 230 T CB -0.561 68.356 68.868 0.081 0.000 0.866 230 T HN 0.499 nan 8.240 nan 0.000 0.444 231 Y N 1.615 121.981 120.300 0.110 0.000 2.128 231 Y HA -0.113 4.436 4.550 -0.001 0.000 0.284 231 Y C 2.033 177.996 175.900 0.105 0.000 1.154 231 Y CA 1.230 59.420 58.100 0.152 0.000 1.149 231 Y CB -0.450 38.217 38.460 0.345 0.000 0.976 231 Y HN 0.117 nan 8.280 nan 0.000 0.505 232 L N -0.037 121.339 121.223 0.255 0.000 2.046 232 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 232 L C 2.299 179.189 176.870 0.033 0.000 1.077 232 L CA 1.808 56.733 54.840 0.141 0.000 0.747 232 L CB -0.533 41.615 42.059 0.148 0.000 0.896 232 L HN 0.282 nan 8.230 nan 0.000 0.432 233 E N -0.601 119.614 120.200 0.025 0.000 2.204 233 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 233 E C 2.054 178.633 176.600 -0.034 0.000 0.989 233 E CA 1.212 57.612 56.400 -0.001 0.000 0.824 233 E CB 0.040 29.741 29.700 0.001 0.000 0.756 233 E HN 0.345 nan 8.360 nan 0.000 0.477 234 S N 0.415 116.070 115.700 -0.076 0.000 2.548 234 S HA 0.096 4.565 4.470 -0.001 0.000 0.215 234 S C 0.793 175.292 174.600 -0.169 0.000 0.976 234 S CA 0.035 58.166 58.200 -0.115 0.000 0.908 234 S CB 0.245 63.364 63.200 -0.134 0.000 0.781 234 S HN 0.196 nan 8.310 nan 0.000 0.519 235 N N 0.738 119.325 118.700 -0.189 0.000 2.497 235 N HA 0.220 4.959 4.740 -0.001 0.000 0.284 235 N C 0.555 176.045 175.510 -0.033 0.000 1.459 235 N CA 0.311 53.251 53.050 -0.183 0.000 0.899 235 N CB 1.174 39.418 38.487 -0.405 0.000 1.316 235 N HN 0.386 nan 8.380 nan 0.000 0.500 236 G N 0.527 109.322 108.800 -0.007 0.000 2.153 236 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.252 236 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.252 236 G C 0.923 175.874 174.900 0.085 0.000 0.994 236 G CA 0.540 45.663 45.100 0.039 0.000 0.698 236 G HN 0.745 nan 8.290 nan 0.000 0.521 237 G N -2.296 106.555 108.800 0.085 0.000 2.159 237 G HA2 0.021 3.980 3.960 -0.001 0.000 0.256 237 G HA3 0.021 3.980 3.960 -0.001 0.000 0.256 237 G C 0.293 175.326 174.900 0.222 0.000 0.977 237 G CA 0.998 46.170 45.100 0.120 0.000 0.652 237 G HN 2.040 nan 8.290 nan 0.000 0.531 241 L N 3.577 124.786 121.223 -0.024 0.000 2.426 241 L HA 0.639 4.978 4.340 -0.001 0.000 0.271 241 L C 0.371 177.357 176.870 0.194 0.000 1.169 241 L CA -0.289 54.605 54.840 0.089 0.000 0.836 241 L CB 0.342 42.469 42.059 0.113 0.000 1.112 241 L HN 0.598 nan 8.230 nan 0.000 0.465 242 N N -0.400 118.446 118.700 0.243 0.000 3.344 242 N HA 0.124 4.863 4.740 -0.001 0.000 0.296 242 N C -0.215 175.456 175.510 0.268 0.000 1.571 242 N CA -0.648 52.527 53.050 0.207 0.000 0.844 242 N CB 0.201 38.751 38.487 0.105 0.000 1.718 242 N HN 0.453 nan 8.380 nan 0.000 0.589 243 D N -0.941 119.529 120.400 0.116 0.000 2.378 243 D HA -0.072 4.567 4.640 -0.001 0.000 0.222 243 D C 0.354 176.717 176.300 0.104 0.000 0.980 243 D CA 1.130 55.191 54.000 0.101 0.000 0.907 243 D CB -0.041 40.759 40.800 -0.001 0.000 0.899 243 D HN 0.614 nan 8.370 nan 0.000 0.527 244 K N -0.117 120.335 120.400 0.086 0.000 2.358 244 K HA 0.182 4.502 4.320 -0.001 0.000 0.197 244 K C 0.240 176.868 176.600 0.046 0.000 1.025 244 K CA -0.223 56.095 56.287 0.052 0.000 1.104 244 K CB 0.617 33.131 32.500 0.024 0.000 0.855 244 K HN -0.051 nan 8.250 nan 0.000 0.531 245 S N 1.689 117.431 115.700 0.070 0.000 2.580 245 S HA 0.008 4.478 4.470 -0.001 0.000 0.266 245 S C 0.422 175.014 174.600 -0.013 0.000 1.354 245 S CA -0.493 57.717 58.200 0.017 0.000 1.008 245 S CB 0.845 64.039 63.200 -0.011 0.000 0.898 245 S HN 0.376 nan 8.310 nan 0.000 0.555 246 S N 1.586 117.262 115.700 -0.040 0.000 2.576 246 S HA 0.211 4.680 4.470 -0.001 0.000 0.276 246 S C -2.118 172.440 174.600 -0.070 0.000 1.339 246 S CA -1.053 57.122 58.200 -0.043 0.000 1.039 246 S CB 0.408 63.583 63.200 -0.042 0.000 0.902 246 S HN 0.338 nan 8.310 nan 0.000 0.516 247 P HA -0.122 nan 4.420 nan 0.000 0.216 247 P C 0.939 178.191 177.300 -0.079 0.000 1.150 247 P CA 1.235 64.300 63.100 -0.059 0.000 0.843 247 P CB 0.018 31.699 31.700 -0.032 0.000 0.787 248 D N -0.755 119.604 120.400 -0.068 0.000 2.097 248 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 248 D C 1.447 177.686 176.300 -0.102 0.000 0.989 248 D CA 1.192 55.149 54.000 -0.072 0.000 0.827 248 D CB -0.462 40.305 40.800 -0.055 0.000 0.966 248 D HN 0.149 nan 8.370 nan 0.000 0.456 249 D N 0.373 120.704 120.400 -0.116 0.000 2.144 249 D HA -0.049 4.591 4.640 -0.001 0.000 0.200 249 D C 2.305 178.468 176.300 -0.228 0.000 0.978 249 D CA 0.273 54.183 54.000 -0.150 0.000 0.833 249 D CB -0.170 40.553 40.800 -0.127 0.000 0.961 249 D HN 0.279 nan 8.370 nan 0.000 0.470 250 I N 0.770 121.178 120.570 -0.270 0.000 2.226 250 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 250 I C 2.429 178.409 176.117 -0.228 0.000 1.100 250 I CA 1.026 62.088 61.300 -0.396 0.000 1.374 250 I CB -0.087 37.609 38.000 -0.506 0.000 1.057 250 I HN -0.075 nan 8.210 nan 0.000 0.413 251 K N 1.229 121.537 120.400 -0.153 0.000 2.057 251 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 251 K C 2.203 178.735 176.600 -0.112 0.000 1.050 251 K CA 1.398 57.628 56.287 -0.095 0.000 0.935 251 K CB -0.105 32.355 32.500 -0.067 0.000 0.715 251 K HN 0.284 nan 8.250 nan 0.000 0.439 252 A N 0.268 123.005 122.820 -0.138 0.000 1.933 252 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 252 A C 2.076 179.534 177.584 -0.210 0.000 1.175 252 A CA 2.117 54.069 52.037 -0.141 0.000 0.628 252 A CB -0.718 18.205 19.000 -0.129 0.000 0.814 252 A HN 0.419 nan 8.150 nan 0.000 0.444 253 T N -1.855 112.497 114.554 -0.337 0.000 2.939 253 T HA 0.130 4.479 4.350 -0.001 0.000 0.254 253 T C 0.974 175.230 174.700 -0.740 0.000 1.041 253 T CA 1.151 62.876 62.100 -0.624 0.000 1.142 253 T CB -0.189 68.118 68.868 -0.935 0.000 0.874 253 T HN 0.397 nan 8.240 nan 0.000 0.452 254 F N -0.049 119.785 119.950 -0.194 0.000 2.746 254 F HA 0.445 4.971 4.527 -0.001 0.000 0.313 254 F C 1.800 177.554 175.800 -0.077 0.000 1.095 254 F CA -0.355 57.565 58.000 -0.133 0.000 1.224 254 F CB 0.096 39.021 39.000 -0.124 0.000 1.060 254 F HN 0.247 nan 8.300 nan 0.000 0.584 255 G N 2.021 110.848 108.800 0.044 0.000 2.153 255 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.252 255 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.252 255 G C 0.269 175.192 174.900 0.038 0.000 0.994 255 G CA 0.615 45.731 45.100 0.026 0.000 0.698 255 G HN 0.495 nan 8.290 nan 0.000 0.521 256 I N -2.294 118.307 120.570 0.052 0.000 3.002 256 I HA 0.861 5.031 4.170 -0.001 0.000 0.310 256 I C 0.596 176.730 176.117 0.028 0.000 1.087 256 I CA -0.676 60.653 61.300 0.049 0.000 1.017 256 I CB 1.935 39.983 38.000 0.079 0.000 1.226 256 I HN 0.302 nan 8.210 nan 0.000 0.443 257 S N 1.758 117.478 115.700 0.032 0.000 2.600 257 S HA 0.172 4.642 4.470 -0.001 0.000 0.265 257 S C 0.864 175.497 174.600 0.055 0.000 1.325 257 S CA -0.206 58.010 58.200 0.026 0.000 1.002 257 S CB 1.364 64.578 63.200 0.024 0.000 0.921 257 S HN 0.913 nan 8.310 nan 0.000 0.554 258 K N 1.358 121.783 120.400 0.042 0.000 2.097 258 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 258 K C 2.117 178.787 176.600 0.117 0.000 1.049 258 K CA 1.447 57.786 56.287 0.087 0.000 0.933 258 K CB -1.158 31.372 32.500 0.050 0.000 0.717 258 K HN 0.831 nan 8.250 nan 0.000 0.442 259 G N 0.556 109.395 108.800 0.066 0.000 2.418 259 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 259 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 259 G C 1.288 176.216 174.900 0.045 0.000 1.158 259 G CA 0.689 45.816 45.100 0.046 0.000 0.771 259 G HN 0.401 nan 8.290 nan 0.000 0.545 260 Q N -0.941 118.893 119.800 0.056 0.000 2.084 260 Q HA -0.054 4.286 4.340 -0.001 0.000 0.202 260 Q C 2.220 178.257 176.000 0.062 0.000 0.978 260 Q CA 1.116 56.946 55.803 0.044 0.000 0.844 260 Q CB -0.261 28.503 28.738 0.044 0.000 0.898 260 Q HN 0.499 nan 8.270 nan 0.000 0.426 261 F N 1.697 121.612 119.950 -0.059 0.000 2.102 261 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 261 F C 1.839 177.588 175.800 -0.084 0.000 1.105 261 F CA 1.489 59.435 58.000 -0.090 0.000 1.239 261 F CB 0.057 39.023 39.000 -0.057 0.000 0.991 261 F HN -0.153 nan 8.300 nan 0.000 0.474 262 K N -0.133 120.258 120.400 -0.014 0.000 2.097 262 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 262 K C 2.102 178.617 176.600 -0.143 0.000 1.049 262 K CA 1.470 57.690 56.287 -0.112 0.000 0.933 262 K CB -0.238 32.257 32.500 -0.009 0.000 0.717 262 K HN 0.018 nan 8.250 nan 0.000 0.442 263 K N 1.469 121.813 120.400 -0.093 0.000 2.026 263 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 263 K C 1.829 178.348 176.600 -0.134 0.000 1.048 263 K CA 1.736 57.970 56.287 -0.089 0.000 0.929 263 K CB -0.511 31.956 32.500 -0.053 0.000 0.713 263 K HN 0.122 nan 8.250 nan 0.000 0.439 264 A N 0.654 123.365 122.820 -0.181 0.000 1.877 264 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 264 A C 2.300 179.712 177.584 -0.287 0.000 1.186 264 A CA 1.624 53.525 52.037 -0.226 0.000 0.620 264 A CB -0.714 18.133 19.000 -0.255 0.000 0.822 264 A HN 0.319 nan 8.150 nan 0.000 0.443 265 L N -0.654 120.321 121.223 -0.415 0.000 2.083 265 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 265 L C 2.815 179.558 176.870 -0.213 0.000 1.083 265 L CA 1.047 55.667 54.840 -0.367 0.000 0.752 265 L CB -0.871 40.905 42.059 -0.472 0.000 0.899 265 L HN 0.502 nan 8.230 nan 0.000 0.433 266 G N -0.167 108.528 108.800 -0.175 0.000 2.418 266 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 266 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 266 G C 1.594 176.435 174.900 -0.099 0.000 1.158 266 G CA 0.746 45.778 45.100 -0.113 0.000 0.771 266 G HN 0.481 nan 8.290 nan 0.000 0.545 267 G N 0.619 109.354 108.800 -0.109 0.000 2.418 267 G HA2 0.007 3.966 3.960 -0.001 0.000 0.217 267 G HA3 0.007 3.966 3.960 -0.001 0.000 0.217 267 G C 1.017 175.859 174.900 -0.096 0.000 1.158 267 G CA 0.261 45.304 45.100 -0.094 0.000 0.771 267 G HN 0.415 nan 8.290 nan 0.000 0.545 271 A N 0.996 123.787 122.820 -0.049 0.000 2.238 271 A HA 0.361 4.680 4.320 -0.001 0.000 0.208 271 A C 1.270 178.828 177.584 -0.043 0.000 1.177 271 A CA 1.125 53.129 52.037 -0.055 0.000 0.804 271 A CB -0.449 18.503 19.000 -0.080 0.000 0.823 271 A HN 0.735 nan 8.150 nan 0.000 0.482 272 G N -0.439 108.342 108.800 -0.033 0.000 2.176 272 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.252 272 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.252 272 G C 0.832 175.720 174.900 -0.020 0.000 1.024 272 G CA 0.708 45.795 45.100 -0.021 0.000 0.755 272 G HN 0.412 nan 8.290 nan 0.000 0.507 273 K N -0.602 119.780 120.400 -0.030 0.000 2.334 273 K HA 0.339 4.658 4.320 -0.001 0.000 0.195 273 K C 1.462 178.055 176.600 -0.011 0.000 1.045 273 K CA 1.178 57.449 56.287 -0.026 0.000 1.004 273 K CB 0.476 32.951 32.500 -0.042 0.000 0.837 273 K HN 0.882 nan 8.250 nan 0.000 0.510 274 I N -1.681 118.881 120.570 -0.014 0.000 3.095 274 I HA 0.451 4.620 4.170 -0.001 0.000 0.310 274 I C -1.371 174.751 176.117 0.008 0.000 1.196 274 I CA -1.216 60.085 61.300 0.002 0.000 0.985 274 I CB 2.476 40.467 38.000 -0.016 0.000 1.250 274 I HN -0.191 nan 8.210 nan 0.000 0.446 275 K N 1.932 122.351 120.400 0.031 0.000 2.480 275 K HA 0.697 5.016 4.320 -0.001 0.000 0.258 275 K C -1.544 175.091 176.600 0.057 0.000 0.990 275 K CA -0.914 55.394 56.287 0.035 0.000 0.857 275 K CB 2.430 34.955 32.500 0.042 0.000 1.384 275 K HN 0.775 nan 8.250 nan 0.000 0.446 276 Q N 0.584 120.415 119.800 0.052 0.000 2.397 276 Q HA 0.356 4.695 4.340 -0.001 0.000 0.275 276 Q C -1.572 174.474 176.000 0.077 0.000 1.090 276 Q CA -0.840 55.005 55.803 0.070 0.000 0.809 276 Q CB 2.356 31.115 28.738 0.035 0.000 1.362 276 Q HN 0.868 nan 8.270 nan 0.000 0.431 277 D N -1.249 119.213 120.400 0.104 0.000 2.825 277 D HA -0.035 4.604 4.640 -0.001 0.000 0.327 277 D C 0.323 176.643 176.300 0.033 0.000 1.277 277 D CA -0.553 53.493 54.000 0.077 0.000 0.950 277 D CB 0.068 40.940 40.800 0.119 0.000 1.438 277 D HN 0.549 nan 8.370 nan 0.000 0.526 278 Q N -0.779 118.964 119.800 -0.095 0.000 2.291 278 Q HA -0.056 4.283 4.340 -0.001 0.000 0.206 278 Q C 0.839 176.672 176.000 -0.278 0.000 0.976 278 Q CA 1.388 57.045 55.803 -0.244 0.000 0.875 278 Q CB -0.517 27.964 28.738 -0.428 0.000 0.927 278 Q HN 0.367 nan 8.270 nan 0.000 0.450 279 F N 0.525 120.552 119.950 0.128 0.000 2.743 279 F HA 0.356 4.883 4.527 -0.001 0.000 0.297 279 F C 1.426 177.416 175.800 0.317 0.000 1.131 279 F CA 0.742 58.866 58.000 0.206 0.000 1.426 279 F CB 0.681 39.788 39.000 0.178 0.000 1.116 279 F HN 0.350 nan 8.300 nan 0.000 0.583 280 G N -0.772 108.239 108.800 0.353 0.000 2.288 280 G HA2 0.144 4.103 3.960 -0.001 0.000 0.227 280 G HA3 0.144 4.103 3.960 -0.001 0.000 0.227 280 G C -1.057 173.966 174.900 0.205 0.000 1.339 280 G CA -0.639 44.592 45.100 0.217 0.000 1.057 280 G HN -0.122 nan 8.290 nan 0.000 0.470 281 T N 1.433 116.059 114.554 0.120 0.000 2.848 281 T HA 0.664 5.013 4.350 -0.001 0.000 0.285 281 T C -0.834 173.981 174.700 0.193 0.000 0.995 281 T CA -0.379 61.794 62.100 0.121 0.000 0.970 281 T CB 1.920 70.823 68.868 0.059 0.000 0.976 281 T HN 0.521 nan 8.240 nan 0.000 0.441 282 E N 1.598 121.921 120.200 0.205 0.000 2.199 282 E HA 0.458 4.808 4.350 -0.001 0.000 0.269 282 E C -1.034 175.639 176.600 0.122 0.000 0.899 282 E CA -0.999 55.532 56.400 0.218 0.000 0.772 282 E CB 2.213 32.036 29.700 0.205 0.000 1.155 282 E HN 0.326 nan 8.360 nan 0.000 0.408 283 L N 5.421 126.712 121.223 0.113 0.000 2.313 283 L HA 0.400 4.739 4.340 -0.001 0.000 0.282 283 L C -0.610 176.292 176.870 0.053 0.000 1.092 283 L CA 0.195 55.077 54.840 0.069 0.000 0.831 283 L CB 0.021 42.121 42.059 0.069 0.000 1.159 283 L HN 0.519 nan 8.230 nan 0.000 0.442 284 I N 0.000 120.591 120.570 0.035 0.000 2.984 284 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 284 I CA 0.000 61.318 61.300 0.029 0.000 1.566 284 I CB 0.000 38.017 38.000 0.028 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494