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 3kzl_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXNDIVASTQ LPNTIKTITN DLRKLGLKKG XTVIVHSSLS SIGWISGGAV DATA SEQUENCE AVVEALXEVI TEEGTIIXPT QSSDLSDPKH WSRPPVPEEW WQIIRDNVPA DATA SEQUENCE FEPHITPTRA XGKVVECFRT YPNVVRSNHP LGSFAAWGRH AEEITVNQSL DATA SEQUENCE SXSLGEESPL RKIYDLDGYI LLIGVGYDSN TSVGLSEVRS GACELIKVGA DATA SEQUENCE PIIENGERVW KEFVDXDYDS DKFVEIGVEF EQKGTVTXGK IGNAKCRLXK DATA SEQUENCE QRDIVDFGTE WFRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.611 177.584 0.046 0.000 1.274 0 A CA 0.000 52.056 52.037 0.032 0.000 0.836 0 A CB 0.000 19.019 19.000 0.031 0.000 0.831 3 D N 1.738 122.149 120.400 0.019 0.000 2.194 3 D HA 0.190 3.968 4.640 -1.436 0.000 0.204 3 D C 2.010 178.332 176.300 0.038 0.000 0.964 3 D CA 0.376 54.389 54.000 0.022 0.000 0.846 3 D CB 0.357 41.171 40.800 0.023 0.000 0.962 3 D HN 0.312 nan 8.370 nan 0.000 0.490 4 I N 0.463 121.070 120.570 0.061 0.000 2.142 4 I HA -0.235 3.073 4.170 -1.436 0.000 0.240 4 I C 2.349 178.534 176.117 0.114 0.000 1.078 4 I CA 0.695 62.056 61.300 0.102 0.000 1.343 4 I CB -0.210 37.881 38.000 0.151 0.000 1.046 4 I HN -0.114 nan 8.210 nan 0.000 0.405 5 V N 1.169 121.123 119.914 0.067 0.000 2.287 5 V HA -0.347 2.911 4.120 -1.436 0.000 0.248 5 V C 2.712 178.799 176.094 -0.012 0.000 1.053 5 V CA 2.166 64.451 62.300 -0.025 0.000 1.027 5 V CB -1.071 30.656 31.823 -0.161 0.000 0.646 5 V HN 0.528 nan 8.190 nan 0.000 0.447 6 A N 0.582 123.398 122.820 -0.007 0.000 1.933 6 A HA -0.180 3.278 4.320 -1.436 0.000 0.218 6 A C 2.370 179.961 177.584 0.011 0.000 1.175 6 A CA 2.034 54.068 52.037 -0.006 0.000 0.628 6 A CB -0.685 18.312 19.000 -0.005 0.000 0.814 6 A HN 0.715 nan 8.150 nan 0.000 0.444 7 S N -1.113 114.603 115.700 0.028 0.000 2.660 7 S HA 0.114 3.722 4.470 -1.436 0.000 0.223 7 S C 0.353 174.979 174.600 0.043 0.000 0.963 7 S CA 0.569 58.789 58.200 0.033 0.000 0.932 7 S CB -0.536 62.686 63.200 0.037 0.000 0.775 7 S HN 0.332 nan 8.310 nan 0.000 0.531 8 T N 2.170 116.755 114.554 0.052 0.000 2.824 8 T HA 0.391 3.879 4.350 -1.436 0.000 0.282 8 T C 0.330 175.058 174.700 0.048 0.000 0.993 8 T CA -0.723 61.419 62.100 0.071 0.000 0.967 8 T CB 1.894 70.844 68.868 0.136 0.000 0.960 8 T HN 0.012 nan 8.240 nan 0.000 0.441 9 Q N 1.508 121.334 119.800 0.044 0.000 2.134 9 Q HA 0.299 3.777 4.340 -1.436 0.000 0.195 9 Q C 0.277 176.298 176.000 0.036 0.000 0.958 9 Q CA 0.891 56.712 55.803 0.029 0.000 0.840 9 Q CB 0.337 29.089 28.738 0.023 0.000 0.918 9 Q HN 0.551 nan 8.270 nan 0.000 0.467 10 L N 1.073 122.329 121.223 0.056 0.000 2.371 10 L HA 0.419 3.897 4.340 -1.436 0.000 0.262 10 L C -2.377 174.568 176.870 0.124 0.000 1.006 10 L CA -2.212 52.670 54.840 0.070 0.000 0.818 10 L CB 2.012 44.101 42.059 0.050 0.000 1.354 10 L HN -0.105 nan 8.230 nan 0.000 0.415 11 P HA 0.021 nan 4.420 nan 0.000 0.264 11 P C -1.056 176.330 177.300 0.143 0.000 1.183 11 P CA 0.007 63.283 63.100 0.293 0.000 0.763 11 P CB 0.263 32.170 31.700 0.345 0.000 0.807 12 N N 1.262 120.014 118.700 0.088 0.000 2.529 12 N HA 0.261 4.139 4.740 -1.436 0.000 0.278 12 N C 0.315 175.790 175.510 -0.057 0.000 1.146 12 N CA 0.261 53.307 53.050 -0.006 0.000 0.980 12 N CB 0.878 39.338 38.487 -0.045 0.000 1.124 12 N HN 0.476 nan 8.380 nan 0.000 0.458 13 T N -2.577 111.948 114.554 -0.047 0.000 2.864 13 T HA 0.434 3.922 4.350 -1.436 0.000 0.289 13 T C 1.577 176.240 174.700 -0.062 0.000 1.082 13 T CA -0.782 61.283 62.100 -0.057 0.000 1.009 13 T CB 0.714 69.571 68.868 -0.019 0.000 1.234 13 T HN 0.268 nan 8.240 nan 0.000 0.526 14 I N 0.651 121.185 120.570 -0.060 0.000 2.151 14 I HA -0.185 3.124 4.170 -1.436 0.000 0.243 14 I C 2.845 178.935 176.117 -0.044 0.000 1.080 14 I CA 1.736 63.001 61.300 -0.057 0.000 1.339 14 I CB -0.323 37.649 38.000 -0.046 0.000 1.039 14 I HN 0.780 nan 8.210 nan 0.000 0.409 15 K N 0.492 120.874 120.400 -0.030 0.000 2.009 15 K HA -0.228 3.231 4.320 -1.436 0.000 0.210 15 K C 2.189 178.775 176.600 -0.023 0.000 1.049 15 K CA 2.349 58.623 56.287 -0.022 0.000 0.929 15 K CB -0.192 32.302 32.500 -0.011 0.000 0.714 15 K HN 0.492 nan 8.250 nan 0.000 0.440 16 T N -0.645 113.896 114.554 -0.022 0.000 2.788 16 T HA -0.117 3.371 4.350 -1.436 0.000 0.268 16 T C 1.974 176.656 174.700 -0.030 0.000 1.044 16 T CA 1.367 63.456 62.100 -0.019 0.000 1.139 16 T CB -0.437 68.424 68.868 -0.011 0.000 0.867 16 T HN 0.199 nan 8.240 nan 0.000 0.454 17 I N 1.438 121.982 120.570 -0.043 0.000 2.226 17 I HA -0.155 3.153 4.170 -1.436 0.000 0.245 17 I C 3.005 179.091 176.117 -0.052 0.000 1.100 17 I CA 1.385 62.653 61.300 -0.053 0.000 1.374 17 I CB -0.890 37.067 38.000 -0.071 0.000 1.057 17 I HN 0.263 nan 8.210 nan 0.000 0.413 18 T N 0.970 115.494 114.554 -0.050 0.000 2.635 18 T HA -0.198 3.290 4.350 -1.436 0.000 0.267 18 T C 1.742 176.419 174.700 -0.037 0.000 1.040 18 T CA 1.861 63.934 62.100 -0.045 0.000 1.156 18 T CB -0.340 68.505 68.868 -0.038 0.000 0.863 18 T HN 0.305 nan 8.240 nan 0.000 0.430 19 N N 1.276 119.958 118.700 -0.030 0.000 2.104 19 N HA -0.099 3.779 4.740 -1.436 0.000 0.190 19 N C 1.599 177.093 175.510 -0.026 0.000 1.024 19 N CA 1.186 54.221 53.050 -0.024 0.000 0.853 19 N CB -0.558 37.919 38.487 -0.018 0.000 1.008 19 N HN 0.395 nan 8.380 nan 0.000 0.424 20 D N 0.720 121.103 120.400 -0.029 0.000 2.144 20 D HA -0.059 3.719 4.640 -1.436 0.000 0.199 20 D C 2.192 178.471 176.300 -0.035 0.000 0.984 20 D CA 0.377 54.360 54.000 -0.029 0.000 0.834 20 D CB -0.254 40.529 40.800 -0.029 0.000 0.955 20 D HN 0.237 nan 8.370 nan 0.000 0.465 21 L N 0.420 121.617 121.223 -0.044 0.000 1.994 21 L HA -0.134 3.344 4.340 -1.436 0.000 0.208 21 L C 2.642 179.481 176.870 -0.050 0.000 1.071 21 L CA 1.193 56.002 54.840 -0.052 0.000 0.745 21 L CB -0.229 41.792 42.059 -0.062 0.000 0.892 21 L HN -0.053 nan 8.230 nan 0.000 0.431 22 R N -0.046 120.427 120.500 -0.045 0.000 2.092 22 R HA -0.183 3.296 4.340 -1.436 0.000 0.231 22 R C 2.299 178.577 176.300 -0.037 0.000 1.119 22 R CA 1.148 57.222 56.100 -0.043 0.000 0.970 22 R CB -0.281 29.997 30.300 -0.035 0.000 0.864 22 R HN 0.290 nan 8.270 nan 0.000 0.440 23 K N 0.777 121.159 120.400 -0.030 0.000 2.103 23 K HA -0.157 3.301 4.320 -1.436 0.000 0.207 23 K C 1.955 178.541 176.600 -0.023 0.000 1.048 23 K CA 0.992 57.265 56.287 -0.023 0.000 0.930 23 K CB -0.083 32.406 32.500 -0.019 0.000 0.716 23 K HN -0.001 nan 8.250 nan 0.000 0.444 24 L N -0.555 120.652 121.223 -0.027 0.000 2.291 24 L HA 0.054 3.532 4.340 -1.436 0.000 0.214 24 L C 1.057 177.911 176.870 -0.026 0.000 1.120 24 L CA 2.094 56.920 54.840 -0.023 0.000 0.799 24 L CB 0.177 42.219 42.059 -0.027 0.000 0.925 24 L HN 0.455 nan 8.230 nan 0.000 0.446 25 G N -1.554 107.221 108.800 -0.043 0.000 2.183 25 G HA2 -0.184 2.914 3.960 -1.436 0.000 0.168 25 G HA3 -0.184 2.914 3.960 -1.436 0.000 0.168 25 G C -0.092 174.739 174.900 -0.115 0.000 1.008 25 G CA 0.017 45.081 45.100 -0.061 0.000 0.677 25 G HN 0.224 nan 8.290 nan 0.000 0.498 26 L N 1.302 122.459 121.223 -0.109 0.000 2.453 26 L HA 0.623 4.101 4.340 -1.436 0.000 0.272 26 L C 0.527 177.323 176.870 -0.123 0.000 1.182 26 L CA 0.759 55.515 54.840 -0.141 0.000 0.858 26 L CB 0.664 42.661 42.059 -0.103 0.000 1.120 26 L HN 0.208 nan 8.230 nan 0.000 0.474 27 K N 2.636 122.949 120.400 -0.145 0.000 2.482 27 K HA 0.589 4.047 4.320 -1.436 0.000 0.257 27 K C -0.669 175.888 176.600 -0.071 0.000 0.969 27 K CA -1.004 55.222 56.287 -0.101 0.000 0.842 27 K CB 1.427 33.859 32.500 -0.114 0.000 1.359 27 K HN 0.447 nan 8.250 nan 0.000 0.441 28 K N 0.763 121.139 120.400 -0.039 0.000 2.524 28 K HA 0.402 3.860 4.320 -1.436 0.000 0.279 28 K C 0.550 177.139 176.600 -0.018 0.000 0.993 28 K CA 0.799 57.077 56.287 -0.015 0.000 1.030 28 K CB -0.704 31.792 32.500 -0.007 0.000 0.891 28 K HN 0.949 nan 8.250 nan 0.000 0.488 32 V N 4.907 124.882 119.914 0.101 0.000 2.668 32 V HA 0.720 3.978 4.120 -1.436 0.000 0.304 32 V C -0.905 175.204 176.094 0.026 0.000 1.071 32 V CA -0.864 61.485 62.300 0.081 0.000 0.894 32 V CB 1.636 33.477 31.823 0.030 0.000 1.008 32 V HN 0.928 nan 8.190 nan 0.000 0.425 33 I N 7.134 127.716 120.570 0.020 0.000 2.353 33 I HA 0.633 3.941 4.170 -1.436 0.000 0.293 33 I C -0.944 175.078 176.117 -0.158 0.000 0.992 33 I CA -0.300 60.968 61.300 -0.053 0.000 1.268 33 I CB 1.485 39.494 38.000 0.014 0.000 1.387 33 I HN 0.470 nan 8.210 nan 0.000 0.478 34 V N 7.297 127.019 119.914 -0.321 0.000 2.495 34 V HA 0.489 3.747 4.120 -1.436 0.000 0.298 34 V C -0.509 175.264 176.094 -0.536 0.000 1.031 34 V CA -0.629 61.474 62.300 -0.328 0.000 0.871 34 V CB 1.507 33.158 31.823 -0.286 0.000 0.988 34 V HN 0.624 nan 8.190 nan 0.000 0.432 35 H N 2.779 121.807 119.070 -0.069 0.000 2.589 35 H HA 0.734 4.427 4.556 -1.439 0.000 0.351 35 H C -0.364 174.923 175.328 -0.068 0.000 1.074 35 H CA -0.393 55.619 56.048 -0.060 0.000 1.203 35 H CB 2.289 32.024 29.762 -0.045 0.000 1.558 35 H HN 0.750 nan 8.280 nan 0.000 0.522 36 S N 1.605 117.324 115.700 0.031 0.000 2.556 36 S HA 0.409 4.017 4.470 -1.436 0.000 0.271 36 S C -0.784 173.812 174.600 -0.007 0.000 1.135 36 S CA -0.929 57.265 58.200 -0.010 0.000 0.858 36 S CB 2.406 65.573 63.200 -0.055 0.000 1.114 36 S HN 0.481 nan 8.310 nan 0.000 0.468 37 S N 2.085 117.777 115.700 -0.014 0.000 2.530 37 S HA 0.445 4.053 4.470 -1.436 0.000 0.322 37 S C 0.578 175.164 174.600 -0.023 0.000 1.085 37 S CA -0.842 57.351 58.200 -0.013 0.000 1.096 37 S CB 0.807 64.004 63.200 -0.006 0.000 0.988 37 S HN 0.833 nan 8.310 nan 0.000 0.466 38 L N 5.858 127.065 121.223 -0.027 0.000 2.017 38 L HA -0.022 3.456 4.340 -1.436 0.000 0.208 38 L C 2.646 179.498 176.870 -0.031 0.000 1.073 38 L CA 2.756 57.572 54.840 -0.041 0.000 0.745 38 L CB -0.965 41.066 42.059 -0.045 0.000 0.894 38 L HN 0.904 nan 8.230 nan 0.000 0.432 39 S N -1.384 114.309 115.700 -0.012 0.000 2.400 39 S HA -0.213 3.395 4.470 -1.436 0.000 0.232 39 S C 2.124 176.730 174.600 0.009 0.000 1.025 39 S CA 1.223 59.427 58.200 0.006 0.000 0.993 39 S CB -1.269 61.941 63.200 0.017 0.000 0.808 39 S HN 0.674 nan 8.310 nan 0.000 0.478 40 S N 2.206 117.906 115.700 -0.000 0.000 2.419 40 S HA -0.023 3.585 4.470 -1.436 0.000 0.235 40 S C 1.757 176.357 174.600 -0.001 0.000 1.019 40 S CA 1.101 59.302 58.200 0.001 0.000 0.982 40 S CB -0.954 62.243 63.200 -0.005 0.000 0.789 40 S HN 0.614 nan 8.310 nan 0.000 0.490 41 I N 1.746 122.309 120.570 -0.011 0.000 2.493 41 I HA 0.151 3.459 4.170 -1.436 0.000 0.254 41 I C 1.695 177.816 176.117 0.007 0.000 1.160 41 I CA 0.714 62.005 61.300 -0.015 0.000 1.445 41 I CB -1.052 36.922 38.000 -0.043 0.000 1.086 41 I HN 0.682 nan 8.210 nan 0.000 0.433 42 G N -0.010 108.806 108.800 0.027 0.000 2.660 42 G HA2 -0.300 2.798 3.960 -1.436 0.000 0.247 42 G HA3 -0.300 2.798 3.960 -1.436 0.000 0.247 42 G C -1.028 173.930 174.900 0.096 0.000 1.328 42 G CA -0.438 44.708 45.100 0.076 0.000 0.884 42 G HN 0.239 nan 8.290 nan 0.000 0.531 43 W N 0.566 121.863 121.300 -0.005 0.000 2.304 43 W HA 0.663 4.462 4.660 -1.435 0.000 0.313 43 W C 0.307 176.822 176.519 -0.006 0.000 1.323 43 W CA -0.332 57.011 57.345 -0.004 0.000 1.223 43 W CB 0.209 29.667 29.460 -0.003 0.000 1.237 43 W HN 0.465 nan 8.180 nan 0.000 0.535 44 I N 6.009 126.034 120.570 -0.909 0.000 2.406 44 I HA 0.076 3.384 4.170 -1.436 0.000 0.290 44 I C 0.267 175.602 176.117 -1.304 0.000 0.999 44 I CA -0.899 59.930 61.300 -0.785 0.000 1.124 44 I CB 1.704 39.430 38.000 -0.455 0.000 1.289 44 I HN 0.267 nan 8.210 nan 0.000 0.441 45 S N 4.661 119.794 115.700 -0.945 0.000 2.443 45 S HA 0.422 4.031 4.470 -1.436 0.000 0.284 45 S C 0.986 175.381 174.600 -0.341 0.000 1.206 45 S CA 0.755 58.566 58.200 -0.648 0.000 1.074 45 S CB -0.173 62.948 63.200 -0.131 0.000 0.963 45 S HN 1.072 nan 8.310 nan 0.000 0.501 46 G N 3.556 112.184 108.800 -0.287 0.000 2.195 46 G HA2 -0.088 3.010 3.960 -1.436 0.000 0.224 46 G HA3 -0.088 3.010 3.960 -1.436 0.000 0.224 46 G C 1.251 176.046 174.900 -0.176 0.000 0.990 46 G CA 0.333 45.336 45.100 -0.162 0.000 0.639 46 G HN 1.892 nan 8.290 nan 0.000 0.514 47 G N 0.480 109.109 108.800 -0.285 0.000 2.634 47 G HA2 0.051 3.149 3.960 -1.436 0.000 0.309 47 G HA3 0.051 3.149 3.960 -1.436 0.000 0.309 47 G C 1.696 176.508 174.900 -0.146 0.000 1.265 47 G CA 2.603 47.568 45.100 -0.226 0.000 0.998 47 G HN 1.956 nan 8.290 nan 0.000 0.551 48 A N -1.316 121.449 122.820 -0.092 0.000 1.940 48 A HA 0.175 3.633 4.320 -1.436 0.000 0.219 48 A C 2.765 180.321 177.584 -0.047 0.000 1.176 48 A CA 3.229 55.230 52.037 -0.061 0.000 0.631 48 A CB -0.586 18.399 19.000 -0.025 0.000 0.814 48 A HN 1.398 nan 8.150 nan 0.000 0.446 49 V N -0.247 119.649 119.914 -0.031 0.000 2.407 49 V HA -0.245 3.013 4.120 -1.436 0.000 0.248 49 V C 3.043 179.115 176.094 -0.037 0.000 1.055 49 V CA 1.822 64.124 62.300 0.004 0.000 1.049 49 V CB -1.167 30.671 31.823 0.024 0.000 0.662 49 V HN 0.625 nan 8.190 nan 0.000 0.455 50 A N -0.169 122.606 122.820 -0.075 0.000 1.908 50 A HA -0.176 3.283 4.320 -1.436 0.000 0.218 50 A C 2.386 179.906 177.584 -0.107 0.000 1.181 50 A CA 2.222 54.203 52.037 -0.094 0.000 0.627 50 A CB -0.660 18.262 19.000 -0.129 0.000 0.818 50 A HN 0.353 nan 8.150 nan 0.000 0.445 51 V N -0.604 119.241 119.914 -0.116 0.000 2.307 51 V HA -0.205 3.053 4.120 -1.436 0.000 0.245 51 V C 2.558 178.558 176.094 -0.157 0.000 1.045 51 V CA 1.878 64.102 62.300 -0.128 0.000 1.024 51 V CB -0.770 30.980 31.823 -0.122 0.000 0.651 51 V HN 0.363 nan 8.190 nan 0.000 0.449 52 V N -0.077 119.742 119.914 -0.158 0.000 2.343 52 V HA -0.210 3.048 4.120 -1.436 0.000 0.247 52 V C 2.593 178.507 176.094 -0.300 0.000 1.051 52 V CA 1.897 64.058 62.300 -0.232 0.000 1.036 52 V CB -0.597 31.119 31.823 -0.179 0.000 0.654 52 V HN 0.582 nan 8.190 nan 0.000 0.451 53 E N 0.269 120.344 120.200 -0.210 0.000 2.072 53 E HA -0.164 3.324 4.350 -1.436 0.000 0.191 53 E C 2.383 178.883 176.600 -0.167 0.000 0.985 53 E CA 1.371 57.658 56.400 -0.189 0.000 0.801 53 E CB -0.417 29.238 29.700 -0.074 0.000 0.750 53 E HN 0.573 nan 8.360 nan 0.000 0.452 54 A N 1.860 124.597 122.820 -0.138 0.000 1.883 54 A HA -0.128 3.330 4.320 -1.436 0.000 0.217 54 A C 1.741 179.246 177.584 -0.132 0.000 1.186 54 A CA 0.810 52.778 52.037 -0.115 0.000 0.624 54 A CB -0.772 18.168 19.000 -0.100 0.000 0.822 54 A HN 0.101 nan 8.150 nan 0.000 0.444 58 V N 2.376 122.275 119.914 -0.026 0.000 2.307 58 V HA -0.178 3.081 4.120 -1.436 0.000 0.245 58 V C 2.315 178.413 176.094 0.007 0.000 1.045 58 V CA 1.586 63.874 62.300 -0.020 0.000 1.024 58 V CB -0.352 31.444 31.823 -0.044 0.000 0.651 58 V HN 0.381 nan 8.190 nan 0.000 0.449 59 I N 0.395 120.985 120.570 0.032 0.000 2.252 59 I HA -0.066 3.243 4.170 -1.436 0.000 0.245 59 I C 1.308 177.507 176.117 0.137 0.000 1.102 59 I CA 1.757 63.108 61.300 0.084 0.000 1.385 59 I CB -1.601 36.480 38.000 0.135 0.000 1.064 59 I HN 0.773 nan 8.210 nan 0.000 0.414 60 T N -1.167 113.522 114.554 0.225 0.000 0.541 60 T HA -0.232 3.256 4.350 -1.436 0.000 0.774 60 T C 0.809 175.614 174.700 0.175 0.000 0.992 60 T CA 0.654 62.898 62.100 0.240 0.000 4.077 60 T CB -0.848 68.074 68.868 0.091 0.000 2.303 60 T HN 0.481 nan 8.240 nan 0.000 0.398 61 E N 0.770 120.966 120.200 -0.007 0.000 2.331 61 E HA -0.149 3.339 4.350 -1.436 0.000 0.199 61 E C 1.762 178.199 176.600 -0.272 0.000 1.008 61 E CA 1.326 57.494 56.400 -0.388 0.000 0.843 61 E CB -0.079 29.450 29.700 -0.285 0.000 0.761 61 E HN 0.606 nan 8.360 nan 0.000 0.507 62 E N 0.090 120.213 120.200 -0.129 0.000 2.427 62 E HA 0.010 3.498 4.350 -1.436 0.000 0.196 62 E C 0.928 177.468 176.600 -0.100 0.000 1.028 62 E CA 0.297 56.628 56.400 -0.116 0.000 0.864 62 E CB 0.097 29.760 29.700 -0.062 0.000 0.813 62 E HN 0.179 nan 8.360 nan 0.000 0.514 63 G N -0.247 108.520 108.800 -0.056 0.000 2.753 63 G HA2 0.503 3.601 3.960 -1.436 0.000 0.285 63 G HA3 0.503 3.601 3.960 -1.436 0.000 0.285 63 G C -0.698 174.204 174.900 0.003 0.000 1.344 63 G CA -0.329 44.772 45.100 0.002 0.000 1.050 63 G HN -0.034 nan 8.290 nan 0.000 0.532 64 T N 0.208 114.820 114.554 0.096 0.000 2.921 64 T HA 0.508 3.996 4.350 -1.436 0.000 0.297 64 T C -0.546 174.277 174.700 0.205 0.000 1.013 64 T CA -0.111 62.078 62.100 0.148 0.000 0.990 64 T CB 1.439 70.395 68.868 0.147 0.000 1.023 64 T HN 0.358 nan 8.240 nan 0.000 0.447 65 I N 3.498 124.259 120.570 0.317 0.000 2.412 65 I HA 0.565 3.873 4.170 -1.436 0.000 0.296 65 I C -0.670 175.583 176.117 0.228 0.000 0.987 65 I CA -0.843 60.570 61.300 0.189 0.000 1.180 65 I CB 1.365 39.427 38.000 0.103 0.000 1.340 65 I HN 0.480 nan 8.210 nan 0.000 0.455 69 T N -2.774 111.650 114.554 -0.217 0.000 3.516 69 T HA 0.264 3.752 4.350 -1.436 0.000 0.245 69 T C 0.130 174.799 174.700 -0.053 0.000 1.077 69 T CA -0.553 61.520 62.100 -0.044 0.000 1.222 69 T CB 0.074 68.986 68.868 0.073 0.000 1.045 69 T HN 0.389 nan 8.240 nan 0.000 0.585 70 Q N 1.651 121.382 119.800 -0.115 0.000 2.364 70 Q HA 0.378 3.856 4.340 -1.436 0.000 0.267 70 Q C 0.059 176.059 176.000 0.000 0.000 0.999 70 Q CA -0.128 55.625 55.803 -0.082 0.000 0.886 70 Q CB 0.698 29.375 28.738 -0.101 0.000 1.243 70 Q HN 0.682 nan 8.270 nan 0.000 0.415 71 S N -1.183 114.536 115.700 0.032 0.000 2.204 71 S HA 0.118 3.726 4.470 -1.436 0.000 0.178 71 S C 0.552 175.196 174.600 0.073 0.000 1.493 71 S CA -0.497 57.748 58.200 0.076 0.000 1.266 71 S CB 0.409 63.712 63.200 0.172 0.000 1.232 71 S HN 0.601 nan 8.310 nan 0.000 0.406 72 S N 0.854 116.577 115.700 0.038 0.000 2.507 72 S HA -0.150 3.458 4.470 -1.436 0.000 0.235 72 S C 1.145 175.780 174.600 0.059 0.000 0.988 72 S CA 0.994 59.227 58.200 0.055 0.000 0.944 72 S CB -0.715 62.495 63.200 0.017 0.000 0.762 72 S HN 0.792 nan 8.310 nan 0.000 0.526 73 D N 0.589 120.989 120.400 -0.001 0.000 2.349 73 D HA 0.070 3.848 4.640 -1.436 0.000 0.224 73 D C 1.098 177.544 176.300 0.243 0.000 1.029 73 D CA 0.004 53.971 54.000 -0.055 0.000 0.879 73 D CB -0.318 40.367 40.800 -0.191 0.000 0.906 73 D HN 0.333 nan 8.370 nan 0.000 0.528 74 L N 0.516 121.901 121.223 0.270 0.000 2.592 74 L HA 0.203 3.681 4.340 -1.436 0.000 0.227 74 L C 0.995 178.119 176.870 0.425 0.000 1.127 74 L CA 0.031 55.076 54.840 0.342 0.000 0.884 74 L CB -0.343 41.870 42.059 0.257 0.000 1.065 74 L HN 0.119 nan 8.230 nan 0.000 0.457 75 S N -2.057 113.928 115.700 0.475 0.000 2.634 75 S HA 0.081 3.689 4.470 -1.436 0.000 0.261 75 S C 0.227 175.121 174.600 0.489 0.000 1.271 75 S CA -0.810 57.656 58.200 0.443 0.000 0.985 75 S CB 0.692 64.121 63.200 0.381 0.000 0.968 75 S HN 0.189 nan 8.310 nan 0.000 0.568 76 D N 1.487 122.088 120.400 0.335 0.000 2.450 76 D HA 0.107 3.885 4.640 -1.436 0.000 0.247 76 D C -1.338 174.595 176.300 -0.612 0.000 1.162 76 D CA -1.489 52.560 54.000 0.083 0.000 0.879 76 D CB 1.115 42.013 40.800 0.163 0.000 1.163 76 D HN 0.310 nan 8.370 nan 0.000 0.472 77 P HA -0.093 nan 4.420 nan 0.000 0.230 77 P C 1.040 177.182 177.300 -1.931 0.000 1.158 77 P CA 0.895 62.653 63.100 -2.236 0.000 0.769 77 P CB 0.059 30.591 31.700 -1.947 0.000 0.807 78 K N 0.409 119.742 120.400 -1.777 0.000 2.063 78 K HA -0.193 3.265 4.320 -1.436 0.000 0.208 78 K C 1.839 177.856 176.600 -0.973 0.000 1.048 78 K CA 1.512 56.718 56.287 -1.802 0.000 0.928 78 K CB -2.064 29.768 32.500 -1.112 0.000 0.713 78 K HN 0.447 nan 8.250 nan 0.000 0.442 79 H N -2.081 116.722 119.070 -0.445 0.000 2.533 79 H HA 0.052 3.748 4.556 -1.434 0.000 0.271 79 H C -0.328 175.037 175.328 0.061 0.000 1.000 79 H CA -0.482 55.485 56.048 -0.135 0.000 1.149 79 H CB -0.055 29.674 29.762 -0.053 0.000 1.375 79 H HN 0.468 nan 8.280 nan 0.000 0.582 80 W N 2.077 123.312 121.300 -0.108 0.000 2.150 80 W HA 0.109 3.900 4.660 -1.448 0.000 0.341 80 W C 1.333 177.851 176.519 -0.001 0.000 1.276 80 W CA -0.245 57.077 57.345 -0.037 0.000 1.238 80 W CB 0.683 30.116 29.460 -0.046 0.000 1.128 80 W HN 0.059 nan 8.180 nan 0.000 0.581 81 S N -0.748 115.082 115.700 0.218 0.000 2.661 81 S HA 0.261 3.869 4.470 -1.436 0.000 0.275 81 S C 0.597 175.232 174.600 0.059 0.000 1.075 81 S CA -0.021 58.252 58.200 0.121 0.000 1.251 81 S CB 0.271 63.524 63.200 0.089 0.000 1.167 81 S HN 0.493 nan 8.310 nan 0.000 0.648 82 R N 2.197 122.700 120.500 0.005 0.000 2.681 82 R HA 0.761 4.239 4.340 -1.436 0.000 0.277 82 R C -3.027 173.221 176.300 -0.087 0.000 1.563 82 R CA -1.029 55.051 56.100 -0.033 0.000 1.673 82 R CB -0.907 29.366 30.300 -0.044 0.000 1.258 82 R HN 0.589 nan 8.270 nan 0.000 0.650 83 P HA 0.643 nan 4.420 nan 0.000 0.287 83 P C -3.060 174.321 177.300 0.135 0.000 1.290 83 P CA -2.000 61.123 63.100 0.037 0.000 0.889 83 P CB 1.764 33.489 31.700 0.042 0.000 1.190 84 P HA 0.171 nan 4.420 nan 0.000 0.274 84 P C -0.644 176.787 177.300 0.218 0.000 1.256 84 P CA -0.173 63.086 63.100 0.264 0.000 0.795 84 P CB 0.665 32.478 31.700 0.188 0.000 1.038 85 V N -3.884 116.191 119.914 0.268 0.000 2.962 85 V HA 0.593 3.851 4.120 -1.436 0.000 0.313 85 V C -2.886 173.115 176.094 -0.154 0.000 1.099 85 V CA -3.136 59.157 62.300 -0.011 0.000 0.971 85 V CB 1.049 33.004 31.823 0.221 0.000 1.028 85 V HN 0.275 nan 8.190 nan 0.000 0.430 86 P HA 0.078 nan 4.420 nan 0.000 0.265 86 P C 0.690 177.567 177.300 -0.704 0.000 1.187 86 P CA 0.420 63.105 63.100 -0.692 0.000 0.766 86 P CB 0.529 31.668 31.700 -0.935 0.000 0.820 87 E N 1.933 121.580 120.200 -0.923 0.000 2.204 87 E HA -0.241 3.247 4.350 -1.436 0.000 0.195 87 E C 0.830 176.923 176.600 -0.845 0.000 0.990 87 E CA 1.177 56.578 56.400 -1.665 0.000 0.821 87 E CB -0.026 28.853 29.700 -1.368 0.000 0.750 87 E HN 0.403 nan 8.360 nan 0.000 0.477 88 E N -0.487 119.478 120.200 -0.392 0.000 2.333 88 E HA -0.170 3.318 4.350 -1.436 0.000 0.198 88 E C 0.914 177.629 176.600 0.192 0.000 1.007 88 E CA 0.930 57.286 56.400 -0.074 0.000 0.845 88 E CB -0.234 29.483 29.700 0.029 0.000 0.766 88 E HN 0.501 nan 8.360 nan 0.000 0.507 89 W N -1.009 120.215 121.300 -0.127 0.000 2.863 89 W HA 0.108 3.905 4.660 -1.440 0.000 0.258 89 W C 0.993 177.569 176.519 0.095 0.000 1.298 89 W CA -0.794 56.562 57.345 0.018 0.000 1.451 89 W CB -0.810 28.711 29.460 0.101 0.000 1.107 89 W HN 0.147 nan 8.180 nan 0.000 0.641 90 W N 0.718 122.036 121.300 0.030 0.000 2.358 90 W HA -0.182 3.622 4.660 -1.426 0.000 0.303 90 W C 2.367 178.766 176.519 -0.199 0.000 1.208 90 W CA 1.283 58.541 57.345 -0.145 0.000 1.274 90 W CB -1.664 27.680 29.460 -0.194 0.000 1.138 90 W HN -0.005 nan 8.180 nan 0.000 0.515 91 Q N 0.177 120.018 119.800 0.068 0.000 2.172 91 Q HA -0.047 3.431 4.340 -1.436 0.000 0.200 91 Q C 2.035 177.985 176.000 -0.085 0.000 0.964 91 Q CA 1.403 57.166 55.803 -0.066 0.000 0.855 91 Q CB -0.639 28.069 28.738 -0.050 0.000 0.918 91 Q HN 0.326 nan 8.270 nan 0.000 0.444 92 I N -0.330 120.225 120.570 -0.024 0.000 2.226 92 I HA -0.284 3.025 4.170 -1.436 0.000 0.245 92 I C 1.926 178.010 176.117 -0.055 0.000 1.100 92 I CA 1.036 62.310 61.300 -0.043 0.000 1.374 92 I CB -0.246 37.724 38.000 -0.050 0.000 1.057 92 I HN 0.225 nan 8.210 nan 0.000 0.413 93 I N 0.291 120.839 120.570 -0.036 0.000 2.179 93 I HA -0.281 3.027 4.170 -1.436 0.000 0.242 93 I C 2.696 178.709 176.117 -0.172 0.000 1.088 93 I CA 1.401 62.672 61.300 -0.047 0.000 1.357 93 I CB -0.398 37.582 38.000 -0.034 0.000 1.051 93 I HN 0.122 nan 8.210 nan 0.000 0.409 94 R N 0.549 120.807 120.500 -0.403 0.000 2.127 94 R HA -0.185 3.293 4.340 -1.436 0.000 0.238 94 R C 1.582 177.647 176.300 -0.392 0.000 1.134 94 R CA 1.517 57.131 56.100 -0.809 0.000 0.975 94 R CB -0.327 29.297 30.300 -1.126 0.000 0.865 94 R HN 0.379 nan 8.270 nan 0.000 0.447 95 D N -0.736 119.539 120.400 -0.209 0.000 2.323 95 D HA -0.016 3.762 4.640 -1.436 0.000 0.209 95 D C 1.031 177.323 176.300 -0.013 0.000 0.973 95 D CA 0.845 54.795 54.000 -0.084 0.000 0.874 95 D CB 0.119 40.877 40.800 -0.070 0.000 0.930 95 D HN 0.236 nan 8.370 nan 0.000 0.521 96 N N -0.563 118.133 118.700 -0.005 0.000 2.266 96 N HA 0.002 3.880 4.740 -1.436 0.000 0.217 96 N C 0.222 175.773 175.510 0.068 0.000 1.211 96 N CA -0.045 53.021 53.050 0.026 0.000 0.881 96 N CB 1.834 40.322 38.487 0.001 0.000 1.153 96 N HN -0.051 nan 8.380 nan 0.000 0.489 97 V N 4.687 124.662 119.914 0.101 0.000 2.617 97 V HA 0.082 3.340 4.120 -1.436 0.000 0.304 97 V C -2.161 174.031 176.094 0.164 0.000 1.040 97 V CA -0.927 61.468 62.300 0.159 0.000 1.149 97 V CB 0.590 32.557 31.823 0.240 0.000 0.914 97 V HN 0.045 nan 8.190 nan 0.000 0.487 98 P HA 0.206 nan 4.420 nan 0.000 0.268 98 P C -0.460 176.922 177.300 0.137 0.000 1.205 98 P CA 0.055 63.219 63.100 0.107 0.000 0.771 98 P CB 0.445 32.186 31.700 0.068 0.000 0.858 99 A N 3.738 126.631 122.820 0.122 0.000 2.520 99 A HA 0.081 3.539 4.320 -1.436 0.000 0.235 99 A C 0.086 177.743 177.584 0.122 0.000 1.065 99 A CA -0.151 51.968 52.037 0.136 0.000 0.764 99 A CB -0.656 18.406 19.000 0.103 0.000 1.002 99 A HN 0.551 nan 8.150 nan 0.000 0.502 100 F N 1.094 121.057 119.950 0.023 0.000 2.607 100 F HA 0.258 3.955 4.527 -1.383 0.000 0.374 100 F C 0.521 176.302 175.800 -0.031 0.000 1.104 100 F CA 0.945 58.943 58.000 -0.004 0.000 1.296 100 F CB 0.341 39.333 39.000 -0.012 0.000 1.085 100 F HN 0.639 nan 8.300 nan 0.000 0.584 101 E N 7.973 127.599 120.200 -0.956 0.000 2.281 101 E HA 0.160 3.648 4.350 -1.436 0.000 0.266 101 E C -2.059 173.874 176.600 -1.112 0.000 0.893 101 E CA -1.772 54.131 56.400 -0.828 0.000 0.798 101 E CB 1.866 31.215 29.700 -0.584 0.000 1.245 101 E HN 0.336 nan 8.360 nan 0.000 0.410 102 P HA -0.234 nan 4.420 nan 0.000 0.216 102 P C 1.088 178.250 177.300 -0.230 0.000 1.150 102 P CA 1.462 64.287 63.100 -0.459 0.000 0.837 102 P CB -0.033 31.678 31.700 0.019 0.000 0.786 103 H N -1.288 117.683 119.070 -0.165 0.000 2.545 103 H HA 0.129 3.823 4.556 -1.437 0.000 0.282 103 H C 1.701 176.968 175.328 -0.101 0.000 1.020 103 H CA 0.647 56.636 56.048 -0.098 0.000 1.243 103 H CB -0.672 29.047 29.762 -0.072 0.000 1.377 103 H HN 0.222 nan 8.280 nan 0.000 0.581 104 I N 0.878 121.147 120.570 -0.501 0.000 3.812 104 I HA -0.000 3.308 4.170 -1.436 0.000 0.292 104 I C 0.208 176.196 176.117 -0.216 0.000 1.206 104 I CA 0.131 61.236 61.300 -0.326 0.000 1.370 104 I CB 0.495 38.250 38.000 -0.407 0.000 1.328 104 I HN -0.044 nan 8.210 nan 0.000 0.453 105 T N 4.743 119.126 114.554 -0.284 0.000 2.817 105 T HA 0.150 3.638 4.350 -1.436 0.000 0.295 105 T C -2.291 172.406 174.700 -0.006 0.000 0.958 105 T CA -0.680 61.347 62.100 -0.122 0.000 1.157 105 T CB 0.411 69.215 68.868 -0.106 0.000 0.898 105 T HN -0.058 nan 8.240 nan 0.000 0.536 106 P HA 0.203 nan 4.420 nan 0.000 0.272 106 P C 0.283 177.618 177.300 0.058 0.000 1.230 106 P CA -0.520 62.599 63.100 0.031 0.000 0.788 106 P CB 0.374 32.086 31.700 0.021 0.000 0.949 107 T N -0.741 113.843 114.554 0.050 0.000 2.874 107 T HA 0.528 4.016 4.350 -1.436 0.000 0.281 107 T C -0.182 174.531 174.700 0.022 0.000 0.994 107 T CA -0.788 61.339 62.100 0.045 0.000 1.015 107 T CB 0.979 69.870 68.868 0.037 0.000 1.028 107 T HN 0.372 nan 8.240 nan 0.000 0.523 108 R N 0.574 121.078 120.500 0.007 0.000 2.561 108 R HA 0.597 4.075 4.340 -1.436 0.000 0.297 108 R C -0.139 176.152 176.300 -0.016 0.000 0.969 108 R CA 0.331 56.423 56.100 -0.013 0.000 0.879 108 R CB 0.831 31.109 30.300 -0.036 0.000 1.178 108 R HN 1.384 nan 8.270 nan 0.000 0.445 112 K N -0.272 120.131 120.400 0.004 0.000 2.103 112 K HA -0.093 3.365 4.320 -1.436 0.000 0.207 112 K C 2.499 179.105 176.600 0.010 0.000 1.048 112 K CA 1.757 58.048 56.287 0.007 0.000 0.930 112 K CB -0.192 32.307 32.500 -0.002 0.000 0.716 112 K HN 0.291 nan 8.250 nan 0.000 0.444 113 V N 0.549 120.459 119.914 -0.007 0.000 2.407 113 V HA -0.219 3.039 4.120 -1.436 0.000 0.248 113 V C 2.226 178.336 176.094 0.027 0.000 1.055 113 V CA 1.417 63.707 62.300 -0.017 0.000 1.049 113 V CB -0.173 31.609 31.823 -0.068 0.000 0.662 113 V HN 0.104 nan 8.190 nan 0.000 0.455 114 V N -0.593 119.341 119.914 0.034 0.000 2.453 114 V HA -0.143 3.115 4.120 -1.436 0.000 0.247 114 V C 2.575 178.752 176.094 0.138 0.000 1.048 114 V CA 1.518 63.876 62.300 0.098 0.000 1.049 114 V CB -0.523 31.332 31.823 0.054 0.000 0.672 114 V HN 0.517 nan 8.190 nan 0.000 0.457 115 E N -0.570 119.680 120.200 0.083 0.000 2.077 115 E HA -0.242 3.246 4.350 -1.436 0.000 0.193 115 E C 2.317 178.970 176.600 0.088 0.000 0.989 115 E CA 1.678 58.122 56.400 0.072 0.000 0.800 115 E CB -0.731 28.995 29.700 0.044 0.000 0.746 115 E HN 0.655 nan 8.360 nan 0.000 0.452 116 C N 0.456 119.813 119.300 0.096 0.000 2.436 116 C HA -0.160 3.438 4.460 -1.436 0.000 0.277 116 C C 2.619 177.724 174.990 0.192 0.000 1.241 116 C CA 0.732 59.822 59.018 0.120 0.000 1.721 116 C CB -1.417 26.383 27.740 0.100 0.000 2.043 116 C HN 0.419 nan 8.230 nan 0.000 0.472 117 F N 2.974 122.933 119.950 0.016 0.000 2.095 117 F HA -0.156 3.507 4.527 -1.440 0.000 0.298 117 F C 2.642 178.485 175.800 0.071 0.000 1.104 117 F CA 2.494 60.490 58.000 -0.007 0.000 1.232 117 F CB -0.690 38.273 39.000 -0.063 0.000 0.987 117 F HN 0.380 nan 8.300 nan 0.000 0.475 118 R N -0.292 120.232 120.500 0.040 0.000 2.237 118 R HA -0.076 3.402 4.340 -1.436 0.000 0.219 118 R C 1.282 177.555 176.300 -0.046 0.000 1.080 118 R CA 1.703 57.769 56.100 -0.057 0.000 0.995 118 R CB -1.216 29.123 30.300 0.064 0.000 0.875 118 R HN 0.425 nan 8.270 nan 0.000 0.462 119 T N -3.613 110.942 114.554 0.002 0.000 3.092 119 T HA 0.097 3.585 4.350 -1.436 0.000 0.258 119 T C 0.094 174.801 174.700 0.011 0.000 1.031 119 T CA -0.676 61.428 62.100 0.007 0.000 0.925 119 T CB -0.248 68.626 68.868 0.010 0.000 1.036 119 T HN 0.265 nan 8.240 nan 0.000 0.544 120 Y N 3.323 123.551 120.300 -0.119 0.000 2.497 120 Y HA 0.311 3.998 4.550 -1.438 0.000 0.334 120 Y C -2.303 173.554 175.900 -0.072 0.000 1.199 120 Y CA -2.026 56.010 58.100 -0.106 0.000 1.425 120 Y CB 0.508 38.868 38.460 -0.166 0.000 1.291 120 Y HN 0.058 nan 8.280 nan 0.000 0.562 121 P HA -0.030 nan 4.420 nan 0.000 0.265 121 P C -0.576 176.861 177.300 0.229 0.000 1.193 121 P CA 0.819 63.936 63.100 0.029 0.000 0.765 121 P CB 0.386 32.045 31.700 -0.069 0.000 0.823 122 N N -0.843 117.950 118.700 0.154 0.000 2.965 122 N HA -0.126 3.752 4.740 -1.436 0.000 0.232 122 N C -0.515 175.115 175.510 0.199 0.000 0.913 122 N CA 0.595 53.747 53.050 0.171 0.000 0.981 122 N CB -1.728 36.884 38.487 0.208 0.000 1.077 122 N HN 0.173 nan 8.380 nan 0.000 0.589 123 V N 1.934 121.939 119.914 0.153 0.000 2.530 123 V HA 0.360 3.618 4.120 -1.436 0.000 0.282 123 V C 0.976 177.069 176.094 -0.003 0.000 1.048 123 V CA -0.612 61.691 62.300 0.005 0.000 0.997 123 V CB 1.517 33.128 31.823 -0.352 0.000 0.987 123 V HN 0.131 nan 8.190 nan 0.000 0.477 124 V N 3.454 123.387 119.914 0.031 0.000 2.630 124 V HA 0.766 4.024 4.120 -1.436 0.000 0.305 124 V C -0.288 175.858 176.094 0.088 0.000 1.046 124 V CA -0.980 61.353 62.300 0.055 0.000 0.934 124 V CB 1.664 33.523 31.823 0.060 0.000 1.003 124 V HN 0.902 nan 8.190 nan 0.000 0.451 125 R N 2.225 122.792 120.500 0.111 0.000 2.686 125 R HA 0.638 4.116 4.340 -1.436 0.000 0.283 125 R C 0.184 176.600 176.300 0.192 0.000 0.978 125 R CA 0.010 56.209 56.100 0.165 0.000 0.897 125 R CB 2.265 32.665 30.300 0.166 0.000 1.192 125 R HN 1.173 nan 8.270 nan 0.000 0.457 126 S N 1.625 117.460 115.700 0.226 0.000 2.617 126 S HA 0.045 3.653 4.470 -1.436 0.000 0.259 126 S C 0.558 175.320 174.600 0.269 0.000 1.301 126 S CA -0.387 57.942 58.200 0.214 0.000 0.984 126 S CB 0.967 64.295 63.200 0.213 0.000 0.954 126 S HN 0.768 nan 8.310 nan 0.000 0.572 127 N N -0.337 118.489 118.700 0.210 0.000 2.280 127 N HA 0.040 3.919 4.740 -1.436 0.000 0.192 127 N C -0.237 175.288 175.510 0.026 0.000 1.109 127 N CA -0.051 53.138 53.050 0.232 0.000 0.855 127 N CB -0.401 38.168 38.487 0.136 0.000 0.974 127 N HN 0.722 nan 8.380 nan 0.000 0.482 128 H N 1.296 120.250 119.070 -0.192 0.000 2.722 128 H HA 0.113 3.941 4.556 -1.214 0.000 0.328 128 H C -1.629 173.144 175.328 -0.924 0.000 1.067 128 H CA -1.175 54.634 56.048 -0.397 0.000 1.447 128 H CB 1.612 31.244 29.762 -0.217 0.000 1.469 128 H HN 0.130 nan 8.280 nan 0.000 0.544 129 P HA -0.056 nan 4.420 nan 0.000 0.226 129 P C 0.931 177.963 177.300 -0.448 0.000 1.153 129 P CA 0.827 63.343 63.100 -0.973 0.000 0.777 129 P CB 0.725 32.170 31.700 -0.424 0.000 0.794 130 L N -2.579 118.607 121.223 -0.062 0.000 2.663 130 L HA 0.379 3.857 4.340 -1.436 0.000 0.218 130 L C 1.809 178.722 176.870 0.071 0.000 1.043 130 L CA 0.742 55.646 54.840 0.107 0.000 0.876 130 L CB -0.411 41.797 42.059 0.249 0.000 1.263 130 L HN -0.110 nan 8.230 nan 0.000 0.486 131 G N 0.749 109.610 108.800 0.102 0.000 4.547 131 G HA2 0.216 3.314 3.960 -1.436 0.000 0.301 131 G HA3 0.216 3.314 3.960 -1.436 0.000 0.301 131 G C 0.317 175.098 174.900 -0.198 0.000 1.240 131 G CA 0.060 45.048 45.100 -0.186 0.000 0.970 131 G HN 0.197 nan 8.290 nan 0.000 0.574 132 S N -0.353 115.285 115.700 -0.104 0.000 2.608 132 S HA 0.722 4.330 4.470 -1.436 0.000 0.261 132 S C -0.556 173.974 174.600 -0.117 0.000 1.314 132 S CA -0.206 58.016 58.200 0.037 0.000 0.992 132 S CB 1.109 64.373 63.200 0.106 0.000 0.935 132 S HN 0.078 nan 8.310 nan 0.000 0.564 133 F N -0.607 119.391 119.950 0.081 0.000 2.588 133 F HA 0.712 4.366 4.527 -1.455 0.000 0.314 133 F C 0.372 176.255 175.800 0.139 0.000 1.069 133 F CA -0.762 57.295 58.000 0.096 0.000 0.931 133 F CB 2.166 41.206 39.000 0.068 0.000 1.260 133 F HN 0.930 nan 8.300 nan 0.000 0.465 134 A N 1.392 124.429 122.820 0.361 0.000 2.330 134 A HA 0.986 4.445 4.320 -1.436 0.000 0.329 134 A C -1.215 176.639 177.584 0.450 0.000 1.135 134 A CA -0.379 51.854 52.037 0.326 0.000 0.817 134 A CB 1.321 20.465 19.000 0.241 0.000 1.269 134 A HN 1.128 nan 8.150 nan 0.000 0.469 135 A N -0.307 122.722 122.820 0.348 0.000 2.572 135 A HA 0.738 4.196 4.320 -1.436 0.000 0.295 135 A C -1.625 176.179 177.584 0.366 0.000 1.072 135 A CA -0.277 52.000 52.037 0.401 0.000 0.691 135 A CB 0.864 20.014 19.000 0.249 0.000 1.291 135 A HN 1.773 nan 8.150 nan 0.000 0.404 136 W N 0.952 122.389 121.300 0.228 0.000 3.256 136 W HA 0.565 4.362 4.660 -1.439 0.000 0.324 136 W C 0.235 176.813 176.519 0.098 0.000 1.196 136 W CA 0.901 58.320 57.345 0.123 0.000 1.206 136 W CB 1.683 31.243 29.460 0.167 0.000 1.385 136 W HN 2.144 nan 8.180 nan 0.000 0.522 137 G N 3.108 111.514 108.800 -0.656 0.000 2.428 137 G HA2 -0.247 2.851 3.960 -1.436 0.000 0.202 137 G HA3 -0.247 2.851 3.960 -1.436 0.000 0.202 137 G C 0.528 175.182 174.900 -0.411 0.000 1.247 137 G CA -0.149 44.483 45.100 -0.779 0.000 1.020 137 G HN 0.888 nan 8.290 nan 0.000 0.529 138 R N -0.439 119.841 120.500 -0.366 0.000 2.096 138 R HA -0.116 3.362 4.340 -1.436 0.000 0.240 138 R C 1.935 177.998 176.300 -0.394 0.000 1.139 138 R CA 2.498 58.355 56.100 -0.404 0.000 0.952 138 R CB -0.351 29.649 30.300 -0.500 0.000 0.854 138 R HN 0.712 nan 8.270 nan 0.000 0.436 139 H N -1.364 117.669 119.070 -0.061 0.000 2.505 139 H HA 0.298 3.992 4.556 -1.437 0.000 0.286 139 H C 1.311 176.631 175.328 -0.014 0.000 1.072 139 H CA 0.070 56.099 56.048 -0.031 0.000 1.141 139 H CB 0.877 30.631 29.762 -0.014 0.000 1.550 139 H HN 0.334 nan 8.280 nan 0.000 0.547 140 A N 1.080 123.933 122.820 0.055 0.000 1.884 140 A HA -0.295 3.163 4.320 -1.436 0.000 0.219 140 A C 1.999 179.623 177.584 0.067 0.000 1.197 140 A CA 2.156 54.236 52.037 0.071 0.000 0.637 140 A CB -0.184 18.836 19.000 0.033 0.000 0.827 140 A HN 0.378 nan 8.150 nan 0.000 0.450 141 E N -0.810 119.413 120.200 0.039 0.000 2.072 141 E HA 0.035 3.524 4.350 -1.436 0.000 0.191 141 E C 2.416 179.042 176.600 0.044 0.000 0.985 141 E CA 1.664 58.086 56.400 0.037 0.000 0.801 141 E CB -0.410 29.300 29.700 0.017 0.000 0.750 141 E HN 0.733 nan 8.360 nan 0.000 0.452 142 E N 0.880 121.113 120.200 0.056 0.000 2.085 142 E HA -0.171 3.317 4.350 -1.436 0.000 0.194 142 E C 1.902 178.516 176.600 0.024 0.000 0.994 142 E CA 1.554 57.980 56.400 0.044 0.000 0.801 142 E CB -0.904 28.833 29.700 0.062 0.000 0.743 142 E HN 0.314 nan 8.360 nan 0.000 0.453 143 I N 1.341 121.932 120.570 0.035 0.000 2.315 143 I HA -0.147 3.161 4.170 -1.436 0.000 0.248 143 I C 2.691 178.808 176.117 0.000 0.000 1.117 143 I CA 1.919 63.221 61.300 0.002 0.000 1.404 143 I CB 0.026 38.038 38.000 0.019 0.000 1.071 143 I HN 0.503 nan 8.210 nan 0.000 0.419 144 T N -2.589 111.991 114.554 0.044 0.000 3.086 144 T HA 0.198 3.686 4.350 -1.436 0.000 0.250 144 T C 0.568 175.308 174.700 0.066 0.000 1.074 144 T CA -0.130 62.013 62.100 0.072 0.000 0.988 144 T CB -0.197 68.740 68.868 0.114 0.000 0.988 144 T HN 0.009 nan 8.240 nan 0.000 0.530 145 V N 2.752 122.692 119.914 0.044 0.000 2.732 145 V HA 0.301 3.559 4.120 -1.436 0.000 0.297 145 V C -0.016 176.094 176.094 0.028 0.000 1.060 145 V CA -0.338 61.985 62.300 0.039 0.000 1.038 145 V CB 0.284 32.124 31.823 0.029 0.000 1.003 145 V HN 0.664 nan 8.190 nan 0.000 0.481 146 N N 2.888 121.605 118.700 0.029 0.000 2.747 146 N HA -0.185 3.693 4.740 -1.436 0.000 0.249 146 N C 0.234 175.753 175.510 0.015 0.000 1.107 146 N CA 1.356 54.416 53.050 0.017 0.000 0.707 146 N CB -1.007 37.484 38.487 0.008 0.000 1.054 146 N HN 0.916 nan 8.380 nan 0.000 0.555 147 Q N 1.138 120.958 119.800 0.032 0.000 2.255 147 Q HA 0.174 3.652 4.340 -1.436 0.000 0.280 147 Q C 0.334 176.359 176.000 0.041 0.000 1.068 147 Q CA 0.032 55.858 55.803 0.037 0.000 0.911 147 Q CB 0.535 29.321 28.738 0.080 0.000 1.157 147 Q HN 0.424 nan 8.270 nan 0.000 0.380 148 S N 3.236 118.952 115.700 0.026 0.000 2.579 148 S HA 0.002 3.610 4.470 -1.436 0.000 0.275 148 S C 0.840 175.467 174.600 0.045 0.000 1.345 148 S CA -0.782 57.426 58.200 0.014 0.000 1.031 148 S CB 0.926 64.130 63.200 0.007 0.000 0.892 148 S HN 0.761 nan 8.310 nan 0.000 0.529 149 L N 2.308 123.485 121.223 -0.078 0.000 2.027 149 L HA 0.120 3.598 4.340 -1.436 0.000 0.206 149 L C 1.615 178.395 176.870 -0.150 0.000 1.074 149 L CA 1.672 56.322 54.840 -0.316 0.000 0.745 149 L CB -0.996 40.743 42.059 -0.533 0.000 0.898 149 L HN 0.821 nan 8.230 nan 0.000 0.433 153 L N 2.552 123.793 121.223 0.029 0.000 2.872 153 L HA 0.548 4.026 4.340 -1.436 0.000 0.245 153 L C 1.256 178.119 176.870 -0.011 0.000 1.211 153 L CA 0.117 54.919 54.840 -0.064 0.000 1.013 153 L CB 0.237 42.051 42.059 -0.410 0.000 1.326 153 L HN 0.537 nan 8.230 nan 0.000 0.525 154 G N -0.683 108.131 108.800 0.022 0.000 2.782 154 G HA2 0.136 3.234 3.960 -1.436 0.000 0.201 154 G HA3 0.136 3.234 3.960 -1.436 0.000 0.201 154 G C 0.638 175.511 174.900 -0.045 0.000 1.374 154 G CA -0.184 44.920 45.100 0.007 0.000 1.039 154 G HN 0.020 nan 8.290 nan 0.000 0.576 155 E N 0.713 120.886 120.200 -0.045 0.000 2.333 155 E HA -0.085 3.403 4.350 -1.436 0.000 0.198 155 E C 1.001 177.566 176.600 -0.058 0.000 1.007 155 E CA 0.892 57.252 56.400 -0.068 0.000 0.845 155 E CB 0.074 29.738 29.700 -0.061 0.000 0.766 155 E HN 0.757 nan 8.360 nan 0.000 0.507 156 E N 0.724 120.898 120.200 -0.042 0.000 3.388 156 E HA 0.209 3.697 4.350 -1.436 0.000 0.214 156 E C -0.192 176.380 176.600 -0.046 0.000 1.040 156 E CA -0.273 56.103 56.400 -0.040 0.000 1.327 156 E CB 0.282 29.968 29.700 -0.023 0.000 1.243 156 E HN -0.041 nan 8.360 nan 0.000 0.444 157 S N -0.481 115.172 115.700 -0.079 0.000 2.704 157 S HA 0.466 4.075 4.470 -1.436 0.000 0.305 157 S C -2.023 172.455 174.600 -0.203 0.000 1.107 157 S CA -1.502 56.627 58.200 -0.118 0.000 0.993 157 S CB 2.007 65.139 63.200 -0.113 0.000 1.110 157 S HN -0.228 nan 8.310 nan 0.000 0.534 158 P HA -0.083 nan 4.420 nan 0.000 0.217 158 P C 1.366 178.413 177.300 -0.421 0.000 1.148 158 P CA 1.116 63.950 63.100 -0.444 0.000 0.828 158 P CB -0.141 31.072 31.700 -0.813 0.000 0.783 159 L N -1.301 119.648 121.223 -0.457 0.000 2.083 159 L HA -0.168 3.311 4.340 -1.436 0.000 0.209 159 L C 2.692 179.492 176.870 -0.118 0.000 1.083 159 L CA 1.297 55.985 54.840 -0.253 0.000 0.752 159 L CB -0.614 41.338 42.059 -0.178 0.000 0.899 159 L HN -0.083 nan 8.230 nan 0.000 0.433 160 R N 1.076 121.501 120.500 -0.125 0.000 2.092 160 R HA -0.131 3.347 4.340 -1.436 0.000 0.231 160 R C 2.082 178.371 176.300 -0.019 0.000 1.119 160 R CA 1.540 57.593 56.100 -0.078 0.000 0.970 160 R CB -0.221 30.017 30.300 -0.103 0.000 0.864 160 R HN 0.240 nan 8.270 nan 0.000 0.440 161 K N -0.217 120.141 120.400 -0.069 0.000 2.148 161 K HA -0.027 3.431 4.320 -1.436 0.000 0.204 161 K C 2.047 178.617 176.600 -0.050 0.000 1.050 161 K CA 1.509 57.760 56.287 -0.060 0.000 0.942 161 K CB -0.125 32.327 32.500 -0.080 0.000 0.724 161 K HN 0.223 nan 8.250 nan 0.000 0.446 162 I N -0.031 120.509 120.570 -0.050 0.000 2.286 162 I HA -0.268 3.040 4.170 -1.436 0.000 0.245 162 I C 2.260 178.378 176.117 0.002 0.000 1.104 162 I CA 1.015 62.297 61.300 -0.030 0.000 1.397 162 I CB -0.256 37.722 38.000 -0.037 0.000 1.072 162 I HN 0.083 nan 8.210 nan 0.000 0.417 163 Y N 2.085 122.329 120.300 -0.093 0.000 2.102 163 Y HA -0.385 3.305 4.550 -1.434 0.000 0.280 163 Y C 2.211 178.066 175.900 -0.076 0.000 1.178 163 Y CA 2.086 60.136 58.100 -0.083 0.000 1.146 163 Y CB -0.203 38.211 38.460 -0.078 0.000 0.968 163 Y HN 0.217 nan 8.280 nan 0.000 0.504 164 D N -0.084 120.393 120.400 0.130 0.000 2.178 164 D HA -0.133 3.645 4.640 -1.436 0.000 0.202 164 D C 1.852 178.116 176.300 -0.061 0.000 0.974 164 D CA 1.309 55.335 54.000 0.044 0.000 0.841 164 D CB -0.262 40.552 40.800 0.024 0.000 0.953 164 D HN 0.400 nan 8.370 nan 0.000 0.478 165 L N 0.091 121.262 121.223 -0.088 0.000 2.599 165 L HA 0.002 3.480 4.340 -1.436 0.000 0.230 165 L C 0.153 176.972 176.870 -0.084 0.000 1.141 165 L CA 0.023 54.798 54.840 -0.109 0.000 0.877 165 L CB -0.020 41.955 42.059 -0.140 0.000 1.009 165 L HN -0.092 nan 8.230 nan 0.000 0.447 166 D N 0.337 120.653 120.400 -0.141 0.000 2.746 166 D HA -0.134 3.644 4.640 -1.436 0.000 0.236 166 D C 0.628 176.839 176.300 -0.148 0.000 1.129 166 D CA 0.762 54.647 54.000 -0.192 0.000 0.691 166 D CB -0.747 39.965 40.800 -0.148 0.000 1.077 166 D HN 0.383 nan 8.370 nan 0.000 0.432 167 G N -0.839 107.900 108.800 -0.101 0.000 2.535 167 G HA2 0.505 3.603 3.960 -1.436 0.000 0.282 167 G HA3 0.505 3.603 3.960 -1.436 0.000 0.282 167 G C -0.385 174.460 174.900 -0.091 0.000 1.350 167 G CA -0.528 44.591 45.100 0.032 0.000 1.039 167 G HN 0.216 nan 8.290 nan 0.000 0.509 168 Y N -1.752 118.538 120.300 -0.016 0.000 2.587 168 Y HA 0.611 4.299 4.550 -1.437 0.000 0.337 168 Y C 0.286 176.186 175.900 -0.001 0.000 1.065 168 Y CA -0.669 57.426 58.100 -0.007 0.000 1.126 168 Y CB 2.372 40.830 38.460 -0.004 0.000 1.279 168 Y HN 0.198 nan 8.280 nan 0.000 0.489 169 I N 2.865 123.529 120.570 0.157 0.000 2.465 169 I HA 0.293 3.601 4.170 -1.436 0.000 0.291 169 I C -1.507 174.672 176.117 0.104 0.000 1.014 169 I CA -0.845 60.523 61.300 0.112 0.000 1.093 169 I CB 1.892 39.937 38.000 0.076 0.000 1.267 169 I HN 0.236 nan 8.210 nan 0.000 0.431 170 L N 7.910 129.176 121.223 0.071 0.000 2.325 170 L HA 0.583 4.061 4.340 -1.436 0.000 0.281 170 L C -1.249 175.640 176.870 0.032 0.000 1.004 170 L CA -0.275 54.582 54.840 0.028 0.000 0.823 170 L CB 1.298 43.348 42.059 -0.015 0.000 1.236 170 L HN 0.434 nan 8.230 nan 0.000 0.415 171 L N 6.761 127.981 121.223 -0.005 0.000 2.287 171 L HA 0.514 3.993 4.340 -1.436 0.000 0.287 171 L C -0.570 176.280 176.870 -0.033 0.000 1.022 171 L CA -0.416 54.412 54.840 -0.021 0.000 0.814 171 L CB 1.469 43.455 42.059 -0.123 0.000 1.217 171 L HN 0.543 nan 8.230 nan 0.000 0.420 172 I N 3.348 123.905 120.570 -0.022 0.000 2.388 172 I HA 0.297 3.605 4.170 -1.436 0.000 0.281 172 I C 1.061 177.163 176.117 -0.025 0.000 1.046 172 I CA -0.194 61.087 61.300 -0.032 0.000 1.187 172 I CB 1.226 39.199 38.000 -0.045 0.000 1.351 172 I HN 0.923 nan 8.210 nan 0.000 0.472 173 G N 4.710 113.495 108.800 -0.025 0.000 2.168 173 G HA2 -0.208 2.890 3.960 -1.436 0.000 0.257 173 G HA3 -0.208 2.890 3.960 -1.436 0.000 0.257 173 G C 0.048 174.940 174.900 -0.014 0.000 0.997 173 G CA 0.381 45.471 45.100 -0.017 0.000 0.708 173 G HN 0.708 nan 8.290 nan 0.000 0.520 174 V N -2.732 117.168 119.914 -0.024 0.000 2.914 174 V HA 1.025 4.283 4.120 -1.436 0.000 0.314 174 V C 0.695 176.754 176.094 -0.057 0.000 1.084 174 V CA -0.037 62.248 62.300 -0.025 0.000 0.963 174 V CB 1.767 33.582 31.823 -0.014 0.000 1.025 174 V HN 1.169 nan 8.190 nan 0.000 0.432 175 G N 0.477 109.257 108.800 -0.035 0.000 2.568 175 G HA2 0.416 3.514 3.960 -1.436 0.000 0.293 175 G HA3 0.416 3.514 3.960 -1.436 0.000 0.293 175 G C -0.231 174.635 174.900 -0.058 0.000 1.347 175 G CA -0.471 44.614 45.100 -0.025 0.000 1.039 175 G HN 0.797 nan 8.290 nan 0.000 0.523 176 Y N 0.289 120.598 120.300 0.016 0.000 2.497 176 Y HA -0.078 3.609 4.550 -1.438 0.000 0.292 176 Y C 2.680 178.644 175.900 0.106 0.000 1.137 176 Y CA 1.384 59.500 58.100 0.027 0.000 1.285 176 Y CB 0.234 38.709 38.460 0.025 0.000 0.991 176 Y HN 0.536 nan 8.280 nan 0.000 0.556 177 D N -1.576 118.947 120.400 0.206 0.000 2.350 177 D HA -0.107 3.672 4.640 -1.436 0.000 0.216 177 D C 1.331 177.686 176.300 0.092 0.000 0.968 177 D CA 1.018 55.102 54.000 0.141 0.000 0.894 177 D CB -0.294 40.531 40.800 0.041 0.000 0.909 177 D HN 0.206 nan 8.370 nan 0.000 0.520 178 S N -0.042 115.667 115.700 0.015 0.000 2.556 178 S HA -0.022 3.586 4.470 -1.436 0.000 0.216 178 S C 0.729 175.123 174.600 -0.343 0.000 0.970 178 S CA -0.524 57.615 58.200 -0.102 0.000 0.912 178 S CB -0.203 62.936 63.200 -0.102 0.000 0.790 178 S HN 0.179 nan 8.310 nan 0.000 0.504 179 N N 2.774 121.362 118.700 -0.187 0.000 2.739 179 N HA 0.112 3.991 4.740 -1.436 0.000 0.266 179 N C 0.786 176.181 175.510 -0.193 0.000 1.168 179 N CA 0.174 53.025 53.050 -0.332 0.000 1.055 179 N CB 0.069 38.467 38.487 -0.149 0.000 1.393 179 N HN 0.080 nan 8.380 nan 0.000 0.514 180 T N 0.191 114.627 114.554 -0.197 0.000 2.685 180 T HA -0.174 3.314 4.350 -1.436 0.000 0.268 180 T C 1.772 176.473 174.700 0.002 0.000 1.034 180 T CA 1.754 63.889 62.100 0.058 0.000 1.149 180 T CB -0.081 68.933 68.868 0.244 0.000 0.860 180 T HN 0.438 nan 8.240 nan 0.000 0.449 181 S N 0.948 116.648 115.700 0.001 0.000 2.402 181 S HA -0.107 3.502 4.470 -1.436 0.000 0.233 181 S C 2.202 176.701 174.600 -0.169 0.000 1.030 181 S CA 0.893 59.063 58.200 -0.049 0.000 1.003 181 S CB -0.563 62.627 63.200 -0.017 0.000 0.813 181 S HN 0.377 nan 8.310 nan 0.000 0.477 182 V N 1.748 121.437 119.914 -0.375 0.000 2.913 182 V HA -0.103 3.155 4.120 -1.436 0.000 0.260 182 V C 2.543 178.365 176.094 -0.454 0.000 1.098 182 V CA 1.413 63.377 62.300 -0.561 0.000 1.121 182 V CB -1.609 29.588 31.823 -1.043 0.000 0.714 182 V HN 0.583 nan 8.190 nan 0.000 0.487 183 G N 0.437 109.061 108.800 -0.292 0.000 2.469 183 G HA2 -0.294 2.804 3.960 -1.436 0.000 0.219 183 G HA3 -0.294 2.804 3.960 -1.436 0.000 0.219 183 G C 1.528 176.436 174.900 0.013 0.000 1.150 183 G CA 1.194 46.297 45.100 0.005 0.000 0.763 183 G HN 0.482 nan 8.290 nan 0.000 0.561 184 L N 1.252 122.444 121.223 -0.053 0.000 2.131 184 L HA 0.001 3.479 4.340 -1.436 0.000 0.210 184 L C 2.870 179.728 176.870 -0.020 0.000 1.092 184 L CA 2.168 56.983 54.840 -0.042 0.000 0.759 184 L CB -0.591 41.417 42.059 -0.085 0.000 0.903 184 L HN 0.183 nan 8.230 nan 0.000 0.435 185 S N -0.526 115.177 115.700 0.005 0.000 2.368 185 S HA -0.184 3.425 4.470 -1.436 0.000 0.225 185 S C 1.765 176.422 174.600 0.094 0.000 1.030 185 S CA 1.433 59.689 58.200 0.094 0.000 0.999 185 S CB -0.292 63.016 63.200 0.179 0.000 0.844 185 S HN 0.560 nan 8.310 nan 0.000 0.459 186 E N 0.655 120.866 120.200 0.019 0.000 2.051 186 E HA -0.113 3.375 4.350 -1.436 0.000 0.192 186 E C 2.143 178.671 176.600 -0.121 0.000 0.991 186 E CA 1.205 57.450 56.400 -0.259 0.000 0.799 186 E CB -0.283 29.386 29.700 -0.052 0.000 0.748 186 E HN 0.242 nan 8.360 nan 0.000 0.449 187 V N 1.211 121.140 119.914 0.024 0.000 2.282 187 V HA -0.300 2.958 4.120 -1.436 0.000 0.249 187 V C 2.249 178.329 176.094 -0.024 0.000 1.057 187 V CA 1.950 64.264 62.300 0.023 0.000 1.032 187 V CB -0.455 31.411 31.823 0.071 0.000 0.645 187 V HN 0.207 nan 8.190 nan 0.000 0.447 188 R N 0.389 120.875 120.500 -0.024 0.000 2.115 188 R HA -0.084 3.394 4.340 -1.436 0.000 0.226 188 R C 2.453 178.745 176.300 -0.013 0.000 1.100 188 R CA 1.512 57.596 56.100 -0.028 0.000 0.980 188 R CB -0.303 29.975 30.300 -0.037 0.000 0.875 188 R HN 0.713 nan 8.270 nan 0.000 0.445 189 S N -1.259 114.434 115.700 -0.010 0.000 2.478 189 S HA 0.116 3.724 4.470 -1.436 0.000 0.222 189 S C 1.345 175.924 174.600 -0.035 0.000 1.008 189 S CA 0.376 58.582 58.200 0.010 0.000 0.928 189 S CB 0.774 64.033 63.200 0.098 0.000 0.781 189 S HN 0.426 nan 8.310 nan 0.000 0.518 190 G N 0.915 109.666 108.800 -0.081 0.000 2.165 190 G HA2 -0.091 3.008 3.960 -1.436 0.000 0.226 190 G HA3 -0.091 3.008 3.960 -1.436 0.000 0.226 190 G C 0.740 175.566 174.900 -0.124 0.000 1.035 190 G CA 0.133 45.182 45.100 -0.085 0.000 0.744 190 G HN 1.036 nan 8.290 nan 0.000 0.501 191 A N -1.482 121.194 122.820 -0.240 0.000 1.929 191 A HA 0.400 3.858 4.320 -1.436 0.000 0.216 191 A C 1.625 179.090 177.584 -0.197 0.000 1.176 191 A CA 1.858 53.698 52.037 -0.328 0.000 0.628 191 A CB -0.070 18.306 19.000 -1.040 0.000 0.816 191 A HN 1.161 nan 8.150 nan 0.000 0.444 192 C N -2.352 116.835 119.300 -0.189 0.000 2.668 192 C HA 0.765 4.364 4.460 -1.436 0.000 0.355 192 C C 0.600 175.512 174.990 -0.130 0.000 1.277 192 C CA -0.407 58.529 59.018 -0.137 0.000 1.787 192 C CB 1.180 28.828 27.740 -0.154 0.000 2.233 192 C HN 0.706 nan 8.230 nan 0.000 0.495 193 E N 0.300 120.432 120.200 -0.114 0.000 2.373 193 E HA 0.518 4.006 4.350 -1.436 0.000 0.263 193 E C -0.842 175.676 176.600 -0.138 0.000 1.073 193 E CA -0.325 56.014 56.400 -0.101 0.000 0.894 193 E CB 0.263 29.921 29.700 -0.071 0.000 1.008 193 E HN 0.502 nan 8.360 nan 0.000 0.420 194 L N 0.764 121.920 121.223 -0.112 0.000 2.418 194 L HA 0.606 4.084 4.340 -1.436 0.000 0.265 194 L C 0.374 177.176 176.870 -0.113 0.000 1.143 194 L CA -0.292 54.476 54.840 -0.120 0.000 0.809 194 L CB 0.917 42.927 42.059 -0.081 0.000 1.124 194 L HN 0.747 nan 8.230 nan 0.000 0.456 195 I N -1.298 119.189 120.570 -0.138 0.000 2.802 195 I HA 0.470 3.778 4.170 -1.436 0.000 0.298 195 I C -0.582 175.446 176.117 -0.149 0.000 1.176 195 I CA -1.058 60.157 61.300 -0.141 0.000 1.025 195 I CB 1.855 39.718 38.000 -0.228 0.000 1.243 195 I HN 0.398 nan 8.210 nan 0.000 0.424 196 K N 4.576 124.919 120.400 -0.095 0.000 2.349 196 K HA 0.526 3.985 4.320 -1.436 0.000 0.288 196 K C -0.575 175.932 176.600 -0.155 0.000 1.058 196 K CA -0.375 55.852 56.287 -0.101 0.000 0.953 196 K CB 0.845 33.335 32.500 -0.018 0.000 0.997 196 K HN 0.661 nan 8.250 nan 0.000 0.477 197 V N 0.365 120.056 119.914 -0.371 0.000 3.126 197 V HA 0.939 4.197 4.120 -1.436 0.000 0.314 197 V C -0.107 175.592 176.094 -0.659 0.000 1.138 197 V CA -0.770 61.246 62.300 -0.473 0.000 1.034 197 V CB 1.786 33.241 31.823 -0.614 0.000 1.075 197 V HN 0.810 nan 8.190 nan 0.000 0.442 198 G N -0.680 107.836 108.800 -0.473 0.000 2.690 198 G HA2 1.001 4.099 3.960 -1.436 0.000 0.293 198 G HA3 1.001 4.099 3.960 -1.436 0.000 0.293 198 G C -1.013 173.464 174.900 -0.705 0.000 1.399 198 G CA -0.330 44.422 45.100 -0.580 0.000 0.890 198 G HN 1.913 nan 8.290 nan 0.000 0.485 199 A N 1.005 123.113 122.820 -1.186 0.000 2.599 199 A HA 0.899 4.357 4.320 -1.436 0.000 0.294 199 A C -3.271 173.870 177.584 -0.738 0.000 1.055 199 A CA -1.147 50.406 52.037 -0.808 0.000 0.683 199 A CB 2.230 21.150 19.000 -0.133 0.000 1.278 199 A HN 0.579 nan 8.150 nan 0.000 0.412 200 P HA 0.600 nan 4.420 nan 0.000 0.293 200 P C -0.768 176.580 177.300 0.080 0.000 1.313 200 P CA -0.007 63.157 63.100 0.107 0.000 0.787 200 P CB 0.613 32.519 31.700 0.344 0.000 0.910 201 I N 0.605 121.205 120.570 0.049 0.000 3.002 201 I HA 0.577 3.886 4.170 -1.436 0.000 0.310 201 I C -0.491 175.669 176.117 0.072 0.000 1.087 201 I CA -1.711 59.626 61.300 0.062 0.000 1.017 201 I CB 1.904 39.893 38.000 -0.019 0.000 1.226 201 I HN -0.005 nan 8.210 nan 0.000 0.443 202 I N 2.627 123.243 120.570 0.077 0.000 2.301 202 I HA 0.344 3.652 4.170 -1.436 0.000 0.292 202 I C -0.129 176.015 176.117 0.045 0.000 1.046 202 I CA 0.305 61.641 61.300 0.060 0.000 1.282 202 I CB 0.437 38.472 38.000 0.059 0.000 1.409 202 I HN 0.762 nan 8.210 nan 0.000 0.484 203 E N 5.226 125.449 120.200 0.037 0.000 2.220 203 E HA 0.397 3.885 4.350 -1.436 0.000 0.256 203 E C 0.290 176.906 176.600 0.027 0.000 0.881 203 E CA 0.031 56.446 56.400 0.025 0.000 0.766 203 E CB 0.716 30.426 29.700 0.017 0.000 1.187 203 E HN 0.732 nan 8.360 nan 0.000 0.419 204 N N 2.647 121.361 118.700 0.024 0.000 2.780 204 N HA -0.199 3.679 4.740 -1.436 0.000 0.247 204 N C 0.962 176.487 175.510 0.025 0.000 1.076 204 N CA 1.138 54.201 53.050 0.022 0.000 0.688 204 N CB -2.368 36.132 38.487 0.020 0.000 0.957 204 N HN 1.180 nan 8.380 nan 0.000 0.551 205 G N -2.341 106.476 108.800 0.027 0.000 2.220 205 G HA2 -0.253 2.845 3.960 -1.436 0.000 0.269 205 G HA3 -0.253 2.845 3.960 -1.436 0.000 0.269 205 G C -0.051 174.869 174.900 0.033 0.000 0.977 205 G CA 1.073 46.190 45.100 0.028 0.000 0.634 205 G HN 1.214 nan 8.290 nan 0.000 0.539 206 E N -0.335 119.887 120.200 0.037 0.000 2.249 206 E HA 0.469 3.957 4.350 -1.436 0.000 0.263 206 E C 0.070 176.702 176.600 0.054 0.000 0.950 206 E CA -1.002 55.424 56.400 0.043 0.000 0.827 206 E CB 1.449 31.173 29.700 0.041 0.000 1.220 206 E HN 0.311 nan 8.360 nan 0.000 0.411 207 R N 1.193 121.732 120.500 0.064 0.000 2.234 207 R HA 0.364 3.842 4.340 -1.436 0.000 0.324 207 R C -1.120 175.241 176.300 0.101 0.000 1.054 207 R CA -0.229 55.922 56.100 0.085 0.000 0.912 207 R CB 0.483 30.839 30.300 0.093 0.000 1.030 207 R HN 0.167 nan 8.270 nan 0.000 0.455 208 V N 5.361 125.340 119.914 0.110 0.000 2.656 208 V HA 0.260 3.518 4.120 -1.436 0.000 0.307 208 V C -0.511 175.689 176.094 0.178 0.000 1.051 208 V CA -0.989 61.387 62.300 0.127 0.000 0.893 208 V CB 1.909 33.777 31.823 0.074 0.000 0.999 208 V HN 0.790 nan 8.190 nan 0.000 0.426 209 W N 5.284 126.617 121.300 0.055 0.000 2.433 209 W HA 0.456 4.300 4.660 -1.361 0.000 0.331 209 W C -0.334 176.229 176.519 0.073 0.000 1.110 209 W CA -0.613 56.770 57.345 0.063 0.000 1.450 209 W CB 0.973 30.460 29.460 0.046 0.000 1.348 209 W HN 0.493 nan 8.180 nan 0.000 0.415 210 K N 4.243 124.392 120.400 -0.418 0.000 2.156 210 K HA 0.204 3.662 4.320 -1.436 0.000 0.271 210 K C -0.460 175.974 176.600 -0.278 0.000 0.995 210 K CA -0.071 56.085 56.287 -0.219 0.000 0.890 210 K CB 1.091 33.529 32.500 -0.103 0.000 1.073 210 K HN 0.405 nan 8.250 nan 0.000 0.454 211 E N 3.404 123.569 120.200 -0.058 0.000 2.191 211 E HA 0.482 3.970 4.350 -1.436 0.000 0.274 211 E C -0.798 175.874 176.600 0.120 0.000 0.948 211 E CA -0.736 55.627 56.400 -0.061 0.000 0.802 211 E CB 1.082 30.779 29.700 -0.005 0.000 1.137 211 E HN 0.486 nan 8.360 nan 0.000 0.397 212 F N -1.612 118.289 119.950 -0.082 0.000 2.985 212 F HA 0.608 4.954 4.527 -0.301 0.000 0.322 212 F C -1.433 174.349 175.800 -0.031 0.000 1.187 212 F CA -1.280 56.688 58.000 -0.052 0.000 0.910 212 F CB 0.582 39.544 39.000 -0.062 0.000 1.411 212 F HN 0.106 nan 8.300 nan 0.000 0.492 213 V N 1.173 121.195 119.914 0.180 0.000 2.483 213 V HA 0.571 3.829 4.120 -1.436 0.000 0.295 213 V C -1.051 175.118 176.094 0.125 0.000 1.035 213 V CA -0.129 62.204 62.300 0.054 0.000 0.896 213 V CB 1.338 33.187 31.823 0.043 0.000 0.986 213 V HN 0.797 nan 8.190 nan 0.000 0.447 217 Y N 0.885 121.163 120.300 -0.036 0.000 2.810 217 Y HA 0.224 3.901 4.550 -1.455 0.000 0.332 217 Y C 1.150 176.988 175.900 -0.103 0.000 1.243 217 Y CA 0.252 58.338 58.100 -0.023 0.000 1.537 217 Y CB 0.410 38.896 38.460 0.043 0.000 1.265 217 Y HN 0.140 nan 8.280 nan 0.000 0.572 218 D N 1.193 121.583 120.400 -0.016 0.000 2.460 218 D HA 0.255 4.033 4.640 -1.436 0.000 0.232 218 D C 0.424 176.411 176.300 -0.522 0.000 1.079 218 D CA -0.252 53.656 54.000 -0.153 0.000 0.864 218 D CB 1.040 41.819 40.800 -0.035 0.000 1.048 218 D HN 0.486 nan 8.370 nan 0.000 0.523 219 S N 2.397 117.743 115.700 -0.589 0.000 2.387 219 S HA -0.177 3.431 4.470 -1.436 0.000 0.230 219 S C 1.141 175.455 174.600 -0.476 0.000 1.035 219 S CA 1.036 58.749 58.200 -0.812 0.000 1.014 219 S CB -0.028 62.957 63.200 -0.358 0.000 0.836 219 S HN 0.582 nan 8.310 nan 0.000 0.466 220 D N 1.210 121.479 120.400 -0.219 0.000 2.178 220 D HA -0.040 3.738 4.640 -1.436 0.000 0.201 220 D C 1.772 178.071 176.300 -0.003 0.000 0.980 220 D CA 0.917 54.876 54.000 -0.068 0.000 0.842 220 D CB -0.206 40.581 40.800 -0.022 0.000 0.948 220 D HN 0.379 nan 8.370 nan 0.000 0.472 221 K N -0.172 120.252 120.400 0.039 0.000 2.148 221 K HA -0.069 3.390 4.320 -1.436 0.000 0.204 221 K C 1.851 178.495 176.600 0.073 0.000 1.050 221 K CA 0.502 56.862 56.287 0.122 0.000 0.942 221 K CB -0.093 32.631 32.500 0.374 0.000 0.724 221 K HN 0.041 nan 8.250 nan 0.000 0.446 222 F N 0.623 120.539 119.950 -0.057 0.000 2.161 222 F HA -0.195 3.467 4.527 -1.441 0.000 0.300 222 F C 2.191 177.901 175.800 -0.150 0.000 1.089 222 F CA 0.646 58.591 58.000 -0.092 0.000 1.282 222 F CB -1.155 37.858 39.000 0.022 0.000 1.010 222 F HN -0.211 nan 8.300 nan 0.000 0.485 223 V N -0.162 119.813 119.914 0.101 0.000 2.295 223 V HA -0.273 2.986 4.120 -1.436 0.000 0.246 223 V C 2.398 178.416 176.094 -0.128 0.000 1.049 223 V CA 2.137 64.452 62.300 0.024 0.000 1.024 223 V CB -0.606 31.247 31.823 0.050 0.000 0.648 223 V HN 0.302 nan 8.190 nan 0.000 0.447 224 E N -0.145 119.961 120.200 -0.158 0.000 2.107 224 E HA -0.165 3.324 4.350 -1.436 0.000 0.191 224 E C 2.232 178.595 176.600 -0.394 0.000 0.982 224 E CA 1.114 57.405 56.400 -0.180 0.000 0.809 224 E CB -0.102 29.569 29.700 -0.049 0.000 0.756 224 E HN 0.601 nan 8.360 nan 0.000 0.459 225 I N 0.672 120.790 120.570 -0.752 0.000 2.264 225 I HA -0.231 3.077 4.170 -1.436 0.000 0.248 225 I C 2.464 178.316 176.117 -0.441 0.000 1.111 225 I CA 1.275 62.050 61.300 -0.874 0.000 1.382 225 I CB -0.443 37.002 38.000 -0.925 0.000 1.060 225 I HN 0.220 nan 8.210 nan 0.000 0.418 226 G N 0.342 108.761 108.800 -0.635 0.000 2.404 226 G HA2 -0.164 2.934 3.960 -1.436 0.000 0.215 226 G HA3 -0.164 2.934 3.960 -1.436 0.000 0.215 226 G C 1.696 176.202 174.900 -0.656 0.000 1.174 226 G CA 0.825 45.186 45.100 -1.231 0.000 0.780 226 G HN 0.242 nan 8.290 nan 0.000 0.537 227 V N 0.738 120.434 119.914 -0.363 0.000 2.332 227 V HA -0.191 3.068 4.120 -1.436 0.000 0.248 227 V C 2.666 178.690 176.094 -0.117 0.000 1.055 227 V CA 2.164 64.368 62.300 -0.160 0.000 1.038 227 V CB -0.489 31.292 31.823 -0.070 0.000 0.651 227 V HN 0.428 nan 8.190 nan 0.000 0.450 228 E N -0.715 119.448 120.200 -0.062 0.000 2.072 228 E HA -0.208 3.280 4.350 -1.436 0.000 0.191 228 E C 2.062 178.571 176.600 -0.153 0.000 0.985 228 E CA 1.394 57.828 56.400 0.057 0.000 0.801 228 E CB -0.189 29.721 29.700 0.349 0.000 0.750 228 E HN 0.625 nan 8.360 nan 0.000 0.452 229 F N 2.295 121.936 119.950 -0.515 0.000 2.134 229 F HA -0.144 3.523 4.527 -1.433 0.000 0.299 229 F C 1.921 177.422 175.800 -0.499 0.000 1.097 229 F CA 1.449 58.873 58.000 -0.959 0.000 1.264 229 F CB -0.015 38.530 39.000 -0.759 0.000 1.001 229 F HN -0.081 nan 8.300 nan 0.000 0.479 230 E N -0.326 119.609 120.200 -0.442 0.000 2.204 230 E HA -0.226 3.262 4.350 -1.436 0.000 0.194 230 E C 2.110 178.521 176.600 -0.315 0.000 0.989 230 E CA 0.999 57.176 56.400 -0.372 0.000 0.824 230 E CB -0.171 29.458 29.700 -0.119 0.000 0.756 230 E HN 0.624 nan 8.360 nan 0.000 0.477 231 Q N 0.218 119.865 119.800 -0.256 0.000 2.170 231 Q HA -0.183 3.295 4.340 -1.436 0.000 0.203 231 Q C 2.428 178.294 176.000 -0.222 0.000 0.976 231 Q CA 1.827 57.522 55.803 -0.180 0.000 0.858 231 Q CB -0.268 28.407 28.738 -0.105 0.000 0.907 231 Q HN 0.190 nan 8.270 nan 0.000 0.433 232 K N 0.354 120.543 120.400 -0.352 0.000 2.209 232 K HA -0.028 3.430 4.320 -1.436 0.000 0.204 232 K C 1.614 178.021 176.600 -0.321 0.000 1.048 232 K CA 1.629 57.710 56.287 -0.343 0.000 0.940 232 K CB -0.828 31.380 32.500 -0.487 0.000 0.729 232 K HN 0.540 nan 8.250 nan 0.000 0.451 233 G N -3.114 105.457 108.800 -0.382 0.000 2.278 233 G HA2 -0.023 3.075 3.960 -1.436 0.000 0.210 233 G HA3 -0.023 3.075 3.960 -1.436 0.000 0.210 233 G C 1.324 176.072 174.900 -0.253 0.000 1.000 233 G CA 0.744 45.690 45.100 -0.257 0.000 0.635 233 G HN 1.369 nan 8.290 nan 0.000 0.495 234 T N 0.676 115.017 114.554 -0.356 0.000 3.509 234 T HA 0.587 4.075 4.350 -1.436 0.000 0.250 234 T C 0.429 175.071 174.700 -0.097 0.000 1.076 234 T CA 1.062 63.044 62.100 -0.196 0.000 0.966 234 T CB -0.177 68.609 68.868 -0.136 0.000 1.046 234 T HN 0.864 nan 8.240 nan 0.000 0.591 235 V N 1.710 121.563 119.914 -0.103 0.000 2.448 235 V HA 0.395 3.653 4.120 -1.436 0.000 0.295 235 V C 0.489 176.592 176.094 0.015 0.000 1.025 235 V CA -0.930 61.382 62.300 0.020 0.000 0.859 235 V CB 1.576 33.437 31.823 0.063 0.000 0.988 235 V HN 0.444 nan 8.190 nan 0.000 0.431 239 K N -0.165 120.229 120.400 -0.011 0.000 2.259 239 K HA 0.625 4.084 4.320 -1.436 0.000 0.249 239 K C -1.043 175.547 176.600 -0.017 0.000 0.942 239 K CA -0.742 55.538 56.287 -0.012 0.000 0.816 239 K CB 2.836 35.332 32.500 -0.006 0.000 1.155 239 K HN 0.390 nan 8.250 nan 0.000 0.428 240 I N 1.997 122.555 120.570 -0.021 0.000 2.359 240 I HA 0.182 3.490 4.170 -1.436 0.000 0.284 240 I C 1.028 177.133 176.117 -0.020 0.000 1.018 240 I CA 0.146 61.430 61.300 -0.027 0.000 1.173 240 I CB 1.042 39.019 38.000 -0.039 0.000 1.326 240 I HN 0.987 nan 8.210 nan 0.000 0.462 241 G N 5.994 114.786 108.800 -0.013 0.000 2.629 241 G HA2 -0.366 2.732 3.960 -1.436 0.000 0.313 241 G HA3 -0.366 2.732 3.960 -1.436 0.000 0.313 241 G C 0.786 175.688 174.900 0.003 0.000 1.217 241 G CA 0.577 45.676 45.100 -0.001 0.000 0.994 241 G HN 0.579 nan 8.290 nan 0.000 0.549 242 N N 2.157 120.862 118.700 0.008 0.000 2.412 242 N HA 0.370 4.249 4.740 -1.436 0.000 0.184 242 N C 0.996 176.508 175.510 0.003 0.000 1.101 242 N CA 0.966 54.022 53.050 0.010 0.000 0.881 242 N CB 0.025 38.523 38.487 0.018 0.000 0.969 242 N HN 0.957 nan 8.380 nan 0.000 0.459 243 A N 1.248 124.065 122.820 -0.004 0.000 2.409 243 A HA 0.179 3.637 4.320 -1.436 0.000 0.267 243 A C 0.203 177.781 177.584 -0.010 0.000 1.127 243 A CA -0.248 51.783 52.037 -0.009 0.000 0.795 243 A CB 0.204 19.193 19.000 -0.018 0.000 1.061 243 A HN 0.065 nan 8.150 nan 0.000 0.502 244 K N 1.848 122.243 120.400 -0.007 0.000 2.349 244 K HA 0.359 3.817 4.320 -1.436 0.000 0.288 244 K C -0.857 175.733 176.600 -0.017 0.000 1.058 244 K CA -0.084 56.198 56.287 -0.007 0.000 0.953 244 K CB 0.503 33.002 32.500 -0.000 0.000 0.997 244 K HN 0.685 nan 8.250 nan 0.000 0.477 245 C N 2.501 121.790 119.300 -0.018 0.000 2.614 245 C HA 0.555 4.153 4.460 -1.436 0.000 0.320 245 C C -0.194 174.783 174.990 -0.022 0.000 1.200 245 C CA -1.082 57.920 59.018 -0.026 0.000 1.700 245 C CB 1.294 29.018 27.740 -0.026 0.000 2.275 245 C HN 0.822 nan 8.230 nan 0.000 0.492 246 R N 1.071 121.551 120.500 -0.033 0.000 2.574 246 R HA 0.741 4.219 4.340 -1.436 0.000 0.288 246 R C -1.238 175.065 176.300 0.004 0.000 1.004 246 R CA -0.518 55.571 56.100 -0.018 0.000 0.895 246 R CB 1.774 32.038 30.300 -0.060 0.000 1.191 246 R HN 0.569 nan 8.270 nan 0.000 0.444 250 Q N 2.249 121.907 119.800 -0.237 0.000 2.112 250 Q HA -0.185 3.293 4.340 -1.436 0.000 0.206 250 Q C 1.302 177.215 176.000 -0.145 0.000 0.987 250 Q CA 1.823 57.542 55.803 -0.140 0.000 0.858 250 Q CB 0.196 28.886 28.738 -0.081 0.000 0.905 250 Q HN 0.450 nan 8.270 nan 0.000 0.420 251 R N 0.133 120.475 120.500 -0.263 0.000 2.096 251 R HA -0.144 3.335 4.340 -1.436 0.000 0.235 251 R C 1.812 178.042 176.300 -0.116 0.000 1.127 251 R CA 1.526 57.428 56.100 -0.329 0.000 0.968 251 R CB -0.100 29.870 30.300 -0.551 0.000 0.861 251 R HN 0.339 nan 8.270 nan 0.000 0.440 252 D N 0.626 120.956 120.400 -0.116 0.000 2.084 252 D HA -0.155 3.623 4.640 -1.436 0.000 0.194 252 D C 1.730 177.912 176.300 -0.198 0.000 0.990 252 D CA 0.915 54.907 54.000 -0.013 0.000 0.826 252 D CB -0.217 40.664 40.800 0.134 0.000 0.971 252 D HN 0.076 nan 8.370 nan 0.000 0.453 253 I N 0.311 120.591 120.570 -0.483 0.000 2.315 253 I HA -0.180 3.128 4.170 -1.436 0.000 0.248 253 I C 2.070 178.021 176.117 -0.277 0.000 1.117 253 I CA 0.871 61.709 61.300 -0.769 0.000 1.404 253 I CB -0.092 37.486 38.000 -0.703 0.000 1.071 253 I HN -0.178 nan 8.210 nan 0.000 0.419 254 V N 0.758 120.608 119.914 -0.106 0.000 2.358 254 V HA -0.265 2.993 4.120 -1.436 0.000 0.246 254 V C 2.155 178.291 176.094 0.070 0.000 1.047 254 V CA 2.130 64.436 62.300 0.011 0.000 1.035 254 V CB -0.863 31.039 31.823 0.132 0.000 0.658 254 V HN 0.381 nan 8.190 nan 0.000 0.452 255 D N -0.565 119.913 120.400 0.129 0.000 2.117 255 D HA -0.168 3.611 4.640 -1.436 0.000 0.197 255 D C 1.840 178.219 176.300 0.131 0.000 0.987 255 D CA 1.183 55.269 54.000 0.144 0.000 0.829 255 D CB -0.305 40.593 40.800 0.164 0.000 0.961 255 D HN 0.448 nan 8.370 nan 0.000 0.460 256 F N 1.292 121.232 119.950 -0.016 0.000 2.186 256 F HA -0.010 3.655 4.527 -1.437 0.000 0.299 256 F C 2.204 178.015 175.800 0.018 0.000 1.090 256 F CA 1.698 59.711 58.000 0.022 0.000 1.307 256 F CB -0.372 38.636 39.000 0.015 0.000 1.019 256 F HN -0.039 nan 8.300 nan 0.000 0.489 257 G N -1.056 107.715 108.800 -0.048 0.000 2.408 257 G HA2 -0.187 2.911 3.960 -1.436 0.000 0.217 257 G HA3 -0.187 2.911 3.960 -1.436 0.000 0.217 257 G C 1.633 176.568 174.900 0.060 0.000 1.150 257 G CA 1.200 46.228 45.100 -0.120 0.000 0.776 257 G HN 0.376 nan 8.290 nan 0.000 0.542 258 T N 1.038 115.656 114.554 0.106 0.000 2.674 258 T HA 0.000 3.488 4.350 -1.436 0.000 0.265 258 T C 2.673 177.440 174.700 0.112 0.000 1.039 258 T CA 2.251 64.448 62.100 0.161 0.000 1.150 258 T CB -0.531 68.387 68.868 0.084 0.000 0.864 258 T HN 0.560 nan 8.240 nan 0.000 0.427 259 E N 0.554 120.758 120.200 0.006 0.000 2.058 259 E HA -0.224 3.265 4.350 -1.436 0.000 0.194 259 E C 1.679 178.227 176.600 -0.088 0.000 0.997 259 E CA 1.738 58.108 56.400 -0.051 0.000 0.801 259 E CB -1.591 28.054 29.700 -0.092 0.000 0.746 259 E HN 0.800 nan 8.360 nan 0.000 0.450 260 W N -0.467 120.574 121.300 -0.431 0.000 2.342 260 W HA -0.099 3.699 4.660 -1.438 0.000 0.297 260 W C 1.913 178.254 176.519 -0.297 0.000 1.213 260 W CA 1.916 58.972 57.345 -0.481 0.000 1.251 260 W CB -0.227 28.800 29.460 -0.721 0.000 1.136 260 W HN 0.270 nan 8.180 nan 0.000 0.526 261 F N 0.019 120.084 119.950 0.193 0.000 2.325 261 F HA -0.006 3.661 4.527 -1.432 0.000 0.299 261 F C 2.365 178.141 175.800 -0.041 0.000 1.090 261 F CA 1.404 59.481 58.000 0.129 0.000 1.392 261 F CB -0.709 38.397 39.000 0.177 0.000 1.053 261 F HN -0.207 nan 8.300 nan 0.000 0.521 262 R N 0.541 121.104 120.500 0.104 0.000 2.093 262 R HA 0.015 3.493 4.340 -1.436 0.000 0.224 262 R C 1.698 177.963 176.300 -0.058 0.000 1.101 262 R CA 0.844 56.958 56.100 0.024 0.000 0.979 262 R CB -0.608 29.702 30.300 0.016 0.000 0.877 262 R HN 0.151 nan 8.270 nan 0.000 0.441 263 K N 0.000 120.319 120.400 -0.135 0.000 2.780 263 K HA 0.000 3.458 4.320 -1.436 0.000 0.191 263 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 263 K CB 0.000 32.318 32.500 -0.304 0.000 1.064 263 K HN 0.000 nan 8.250 nan 0.000 0.543