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 3gb0_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXINQERLVN EFXELVQVDS ETKFEAEICK VLTKKFTDLG VEVFEDDTXA DATA SEQUENCE VTGHGAGNLI CTLPATKDGV DTIYFTSHXD TVVPGNGIKP SIKDGYIVSD DATA SEQUENCE GTTILGADDK AGLASXFEAI RVLKEKNIPH GTIEFIITVG EESGLVGAKA DATA SEQUENCE LDRERITAKY GYALDSDGKV GEIVVAAPTQ AKVNAIIRGK TAHAGVAPEK DATA SEQUENCE GVSAITIAAK AIAKXPLGRI DSETTANIGR FEGGTQTNIV CDHVQIFAEA DATA SEQUENCE RSLINEKXEA QVAKXKEAFE TTAKEXGGHA DVEVNVXYPG FKFADGDHVV DATA SEQUENCE EVAKRAAEKI GRTPSLHQSG GGSDANVIAG HGIPTVNLAV GYEEIHTTNE DATA SEQUENCE KIPVEELAKT AELVVAIIEE VAK 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 -0.002 0.000 0.244 0 G C 0.000 174.888 174.900 -0.020 0.000 0.946 0 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 3 N N 4.595 123.281 118.700 -0.023 0.000 2.482 3 N HA 0.258 4.997 4.740 -0.002 0.000 0.242 3 N C 0.515 176.012 175.510 -0.021 0.000 1.100 3 N CA 0.154 53.192 53.050 -0.020 0.000 0.946 3 N CB 0.870 39.347 38.487 -0.016 0.000 1.227 3 N HN 0.836 nan 8.380 nan 0.000 0.508 4 Q N 1.633 121.418 119.800 -0.025 0.000 2.077 4 Q HA -0.227 4.112 4.340 -0.002 0.000 0.206 4 Q C 1.145 177.136 176.000 -0.015 0.000 0.989 4 Q CA 1.582 57.369 55.803 -0.028 0.000 0.853 4 Q CB 0.090 28.808 28.738 -0.033 0.000 0.907 4 Q HN 0.719 nan 8.270 nan 0.000 0.418 5 E N 0.688 120.882 120.200 -0.011 0.000 2.077 5 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 5 E C 2.089 178.691 176.600 0.003 0.000 0.989 5 E CA 0.853 57.252 56.400 -0.002 0.000 0.800 5 E CB 0.053 29.751 29.700 -0.004 0.000 0.746 5 E HN 0.156 nan 8.360 nan 0.000 0.452 6 R N 0.130 120.628 120.500 -0.003 0.000 2.070 6 R HA -0.177 4.162 4.340 -0.002 0.000 0.233 6 R C 2.548 178.855 176.300 0.011 0.000 1.137 6 R CA 1.475 57.573 56.100 -0.004 0.000 0.945 6 R CB -0.393 29.900 30.300 -0.013 0.000 0.845 6 R HN 0.240 nan 8.270 nan 0.000 0.430 7 L N 0.585 121.815 121.223 0.011 0.000 1.989 7 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 7 L C 2.125 179.038 176.870 0.072 0.000 1.071 7 L CA 1.664 56.521 54.840 0.029 0.000 0.749 7 L CB -0.575 41.480 42.059 -0.007 0.000 0.890 7 L HN 0.053 nan 8.230 nan 0.000 0.431 8 V N 0.450 120.394 119.914 0.050 0.000 2.295 8 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 8 V C 2.459 178.640 176.094 0.146 0.000 1.049 8 V CA 1.965 64.323 62.300 0.098 0.000 1.024 8 V CB -0.944 30.908 31.823 0.049 0.000 0.648 8 V HN 0.531 nan 8.190 nan 0.000 0.447 9 N N 0.044 118.791 118.700 0.078 0.000 2.084 9 N HA -0.203 4.536 4.740 -0.002 0.000 0.190 9 N C 1.929 177.471 175.510 0.052 0.000 1.030 9 N CA 1.767 54.849 53.050 0.054 0.000 0.849 9 N CB -0.352 38.146 38.487 0.019 0.000 1.012 9 N HN 0.637 nan 8.380 nan 0.000 0.423 10 E N -0.422 119.810 120.200 0.053 0.000 2.110 10 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 10 E C 0.588 177.238 176.600 0.084 0.000 0.988 10 E CA 0.157 56.579 56.400 0.036 0.000 0.804 10 E CB -0.069 29.643 29.700 0.021 0.000 0.745 10 E HN 0.209 nan 8.360 nan 0.000 0.458 14 L N 2.225 123.364 121.223 -0.139 0.000 2.083 14 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 14 L C 2.723 179.489 176.870 -0.174 0.000 1.083 14 L CA 1.797 56.565 54.840 -0.120 0.000 0.752 14 L CB -0.484 41.540 42.059 -0.059 0.000 0.899 14 L HN 0.255 nan 8.230 nan 0.000 0.433 15 V N -3.191 116.526 119.914 -0.327 0.000 2.626 15 V HA -0.234 3.885 4.120 -0.002 0.000 0.252 15 V C 1.908 177.912 176.094 -0.151 0.000 1.067 15 V CA 1.283 63.413 62.300 -0.284 0.000 1.081 15 V CB -0.776 30.784 31.823 -0.439 0.000 0.686 15 V HN 0.507 nan 8.190 nan 0.000 0.468 16 Q N 0.422 120.142 119.800 -0.134 0.000 2.482 16 Q HA 0.180 4.519 4.340 -0.002 0.000 0.209 16 Q C 0.385 176.352 176.000 -0.055 0.000 0.961 16 Q CA 0.246 56.000 55.803 -0.080 0.000 0.945 16 Q CB 0.339 29.033 28.738 -0.072 0.000 1.012 16 Q HN 0.629 nan 8.270 nan 0.000 0.515 17 V N 2.882 122.764 119.914 -0.052 0.000 2.339 17 V HA 0.042 4.161 4.120 -0.002 0.000 0.261 17 V C -0.432 175.657 176.094 -0.009 0.000 1.058 17 V CA -0.626 61.660 62.300 -0.024 0.000 0.897 17 V CB 0.679 32.494 31.823 -0.013 0.000 1.052 17 V HN 0.121 nan 8.190 nan 0.000 0.480 18 D N 3.894 124.291 120.400 -0.005 0.000 2.520 18 D HA 0.117 4.756 4.640 -0.002 0.000 0.243 18 D C 0.672 176.997 176.300 0.041 0.000 1.160 18 D CA 0.579 54.584 54.000 0.008 0.000 0.877 18 D CB 0.779 41.574 40.800 -0.008 0.000 1.150 18 D HN 0.731 nan 8.370 nan 0.000 0.494 19 S N 0.586 116.324 115.700 0.063 0.000 2.539 19 S HA 0.156 4.625 4.470 -0.002 0.000 0.185 19 S C -0.044 174.638 174.600 0.137 0.000 1.181 19 S CA -0.920 57.345 58.200 0.108 0.000 1.216 19 S CB -0.004 63.255 63.200 0.099 0.000 1.476 19 S HN 0.292 nan 8.310 nan 0.000 0.395 20 E N 1.867 122.160 120.200 0.155 0.000 2.414 20 E HA 0.095 4.444 4.350 -0.002 0.000 0.263 20 E C 0.280 177.007 176.600 0.212 0.000 1.000 20 E CA 0.095 56.601 56.400 0.177 0.000 0.914 20 E CB 0.431 30.241 29.700 0.183 0.000 0.948 20 E HN 0.387 nan 8.360 nan 0.000 0.444 21 T N 2.582 117.221 114.554 0.141 0.000 2.923 21 T HA -0.112 4.237 4.350 -0.002 0.000 0.304 21 T C 0.450 175.100 174.700 -0.083 0.000 1.044 21 T CA 1.048 63.216 62.100 0.114 0.000 1.141 21 T CB 0.007 68.948 68.868 0.121 0.000 1.023 21 T HN 0.701 nan 8.240 nan 0.000 0.533 22 K N 1.848 122.104 120.400 -0.240 0.000 3.612 22 K HA -0.154 4.165 4.320 -0.002 0.000 0.260 22 K C -0.164 175.961 176.600 -0.792 0.000 1.072 22 K CA 1.236 57.001 56.287 -0.870 0.000 1.056 22 K CB -1.427 30.376 32.500 -1.162 0.000 1.294 22 K HN 0.564 nan 8.250 nan 0.000 0.532 23 F N 1.467 121.409 119.950 -0.012 0.000 2.798 23 F HA 0.250 4.776 4.527 -0.002 0.000 0.333 23 F C 0.694 176.516 175.800 0.037 0.000 1.324 23 F CA -0.535 57.467 58.000 0.003 0.000 1.183 23 F CB 0.793 39.788 39.000 -0.008 0.000 1.132 23 F HN -0.062 nan 8.300 nan 0.000 0.521 24 E N 0.292 120.577 120.200 0.141 0.000 2.502 24 E HA 0.046 4.395 4.350 -0.002 0.000 0.194 24 E C 2.213 178.878 176.600 0.109 0.000 1.062 24 E CA 0.488 56.967 56.400 0.131 0.000 0.867 24 E CB 0.005 29.782 29.700 0.128 0.000 0.888 24 E HN 0.447 nan 8.360 nan 0.000 0.510 25 A N 1.376 124.259 122.820 0.105 0.000 1.892 25 A HA -0.264 4.056 4.320 -0.002 0.000 0.218 25 A C 1.917 179.543 177.584 0.070 0.000 1.188 25 A CA 1.512 53.597 52.037 0.080 0.000 0.631 25 A CB -0.233 18.813 19.000 0.076 0.000 0.822 25 A HN 0.096 nan 8.150 nan 0.000 0.447 26 E N -0.736 119.507 120.200 0.071 0.000 2.072 26 E HA -0.123 4.226 4.350 -0.002 0.000 0.190 26 E C 1.916 178.548 176.600 0.054 0.000 0.982 26 E CA 1.016 57.447 56.400 0.052 0.000 0.803 26 E CB -0.532 29.192 29.700 0.038 0.000 0.755 26 E HN 0.592 nan 8.360 nan 0.000 0.453 27 I N 1.059 121.669 120.570 0.068 0.000 2.361 27 I HA -0.229 3.940 4.170 -0.002 0.000 0.251 27 I C 2.494 178.667 176.117 0.094 0.000 1.133 27 I CA 0.822 62.167 61.300 0.075 0.000 1.413 27 I CB -0.382 37.669 38.000 0.085 0.000 1.073 27 I HN 0.131 nan 8.210 nan 0.000 0.424 28 C N 0.879 120.235 119.300 0.093 0.000 2.432 28 C HA -0.207 4.252 4.460 -0.002 0.000 0.277 28 C C 2.818 177.864 174.990 0.092 0.000 1.249 28 C CA 1.469 60.546 59.018 0.099 0.000 1.725 28 C CB -1.172 26.615 27.740 0.078 0.000 2.028 28 C HN 0.497 nan 8.230 nan 0.000 0.477 29 K N 0.122 120.562 120.400 0.066 0.000 2.032 29 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 29 K C 1.899 178.530 176.600 0.050 0.000 1.048 29 K CA 1.849 58.167 56.287 0.052 0.000 0.927 29 K CB -0.393 32.127 32.500 0.033 0.000 0.712 29 K HN 0.459 nan 8.250 nan 0.000 0.441 30 V N 1.911 121.851 119.914 0.044 0.000 2.295 30 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 30 V C 2.221 178.335 176.094 0.033 0.000 1.049 30 V CA 1.633 63.943 62.300 0.016 0.000 1.024 30 V CB -0.431 31.395 31.823 0.005 0.000 0.648 30 V HN 0.276 nan 8.190 nan 0.000 0.447 31 L N -0.548 120.750 121.223 0.124 0.000 2.056 31 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 31 L C 2.627 179.688 176.870 0.317 0.000 1.078 31 L CA 1.847 56.842 54.840 0.258 0.000 0.749 31 L CB -1.044 41.230 42.059 0.358 0.000 0.901 31 L HN 0.339 nan 8.230 nan 0.000 0.433 32 T N -0.290 114.405 114.554 0.234 0.000 2.684 32 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 32 T C 1.940 176.733 174.700 0.156 0.000 1.036 32 T CA 1.332 63.562 62.100 0.217 0.000 1.148 32 T CB -0.075 68.868 68.868 0.125 0.000 0.863 32 T HN 0.282 nan 8.240 nan 0.000 0.436 33 K N 0.864 121.305 120.400 0.069 0.000 2.026 33 K HA -0.055 4.264 4.320 -0.002 0.000 0.208 33 K C 2.474 179.043 176.600 -0.052 0.000 1.048 33 K CA 1.163 57.455 56.287 0.008 0.000 0.929 33 K CB -0.099 32.387 32.500 -0.023 0.000 0.713 33 K HN 0.268 nan 8.250 nan 0.000 0.439 34 K N 0.075 120.380 120.400 -0.159 0.000 2.026 34 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 34 K C 2.060 178.474 176.600 -0.311 0.000 1.048 34 K CA 1.497 57.525 56.287 -0.432 0.000 0.929 34 K CB -0.215 31.699 32.500 -0.976 0.000 0.713 34 K HN 0.005 nan 8.250 nan 0.000 0.439 35 F N 1.351 121.307 119.950 0.010 0.000 2.134 35 F HA -0.199 4.327 4.527 -0.002 0.000 0.299 35 F C 2.602 178.424 175.800 0.037 0.000 1.097 35 F CA 1.359 59.422 58.000 0.106 0.000 1.264 35 F CB -0.844 38.250 39.000 0.156 0.000 1.001 35 F HN 0.020 nan 8.300 nan 0.000 0.479 36 T N -0.787 113.889 114.554 0.203 0.000 2.746 36 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 36 T C 1.429 176.167 174.700 0.063 0.000 1.039 36 T CA 1.590 63.763 62.100 0.122 0.000 1.142 36 T CB -0.398 68.525 68.868 0.092 0.000 0.866 36 T HN 0.129 nan 8.240 nan 0.000 0.444 37 D N 1.194 121.600 120.400 0.010 0.000 2.221 37 D HA -0.028 4.611 4.640 -0.002 0.000 0.204 37 D C 1.564 177.857 176.300 -0.012 0.000 0.982 37 D CA 0.735 54.721 54.000 -0.024 0.000 0.857 37 D CB -0.258 40.492 40.800 -0.083 0.000 0.934 37 D HN 0.346 nan 8.370 nan 0.000 0.475 38 L N -0.599 120.628 121.223 0.007 0.000 2.629 38 L HA 0.205 4.545 4.340 -0.002 0.000 0.230 38 L C 1.244 178.162 176.870 0.080 0.000 1.151 38 L CA 0.084 54.942 54.840 0.031 0.000 0.924 38 L CB -0.027 42.046 42.059 0.024 0.000 1.137 38 L HN 0.063 nan 8.230 nan 0.000 0.457 39 G N 0.405 109.257 108.800 0.086 0.000 2.176 39 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.252 39 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.252 39 G C 0.019 174.998 174.900 0.131 0.000 1.024 39 G CA 0.122 45.280 45.100 0.097 0.000 0.755 39 G HN 0.140 nan 8.290 nan 0.000 0.507 40 V N 0.238 120.254 119.914 0.169 0.000 2.427 40 V HA 0.395 4.514 4.120 -0.002 0.000 0.286 40 V C 0.569 176.754 176.094 0.152 0.000 1.034 40 V CA -0.791 61.625 62.300 0.194 0.000 0.893 40 V CB 1.701 33.702 31.823 0.297 0.000 0.982 40 V HN 0.413 nan 8.190 nan 0.000 0.452 41 E N 3.015 123.285 120.200 0.117 0.000 2.257 41 E HA 0.336 4.685 4.350 -0.002 0.000 0.278 41 E C -0.960 175.692 176.600 0.086 0.000 1.049 41 E CA -0.262 56.196 56.400 0.098 0.000 0.876 41 E CB 1.502 31.254 29.700 0.085 0.000 1.035 41 E HN 0.459 nan 8.360 nan 0.000 0.419 42 V N 5.117 125.089 119.914 0.097 0.000 2.347 42 V HA 0.245 4.364 4.120 -0.002 0.000 0.280 42 V C -0.586 175.592 176.094 0.139 0.000 1.021 42 V CA -0.696 61.659 62.300 0.091 0.000 0.847 42 V CB 0.294 32.173 31.823 0.093 0.000 0.990 42 V HN 0.519 nan 8.190 nan 0.000 0.444 43 F N 4.581 124.529 119.950 -0.003 0.000 2.427 43 F HA 0.628 5.154 4.527 -0.002 0.000 0.346 43 F C 0.029 175.832 175.800 0.005 0.000 1.120 43 F CA -0.367 57.634 58.000 0.002 0.000 1.033 43 F CB 1.210 40.206 39.000 -0.008 0.000 1.126 43 F HN 0.602 nan 8.300 nan 0.000 0.462 44 E N 5.431 125.229 120.200 -0.670 0.000 2.165 44 E HA 0.217 4.566 4.350 -0.002 0.000 0.266 44 E C -1.125 174.948 176.600 -0.879 0.000 0.889 44 E CA -1.020 55.043 56.400 -0.562 0.000 0.756 44 E CB 0.932 30.485 29.700 -0.245 0.000 1.131 44 E HN 0.754 nan 8.360 nan 0.000 0.411 45 D N 2.621 122.628 120.400 -0.654 0.000 2.384 45 D HA -0.006 4.633 4.640 -0.002 0.000 0.244 45 D C -0.064 176.117 176.300 -0.197 0.000 1.251 45 D CA -0.278 53.482 54.000 -0.401 0.000 0.961 45 D CB 0.714 41.506 40.800 -0.014 0.000 1.116 45 D HN 0.371 nan 8.370 nan 0.000 0.484 46 D N -1.300 119.047 120.400 -0.090 0.000 2.895 46 D HA 0.154 4.793 4.640 -0.002 0.000 0.258 46 D C -0.354 175.937 176.300 -0.016 0.000 1.311 46 D CA -0.375 53.596 54.000 -0.050 0.000 0.843 46 D CB -0.263 40.521 40.800 -0.026 0.000 1.055 46 D HN 0.452 nan 8.370 nan 0.000 0.486 50 V N 1.697 121.623 119.914 0.020 0.000 2.591 50 V HA -0.097 4.022 4.120 -0.002 0.000 0.249 50 V C 2.700 178.815 176.094 0.035 0.000 1.053 50 V CA 2.697 65.011 62.300 0.024 0.000 1.068 50 V CB -0.372 31.464 31.823 0.022 0.000 0.689 50 V HN 0.838 nan 8.190 nan 0.000 0.462 51 T N -3.375 111.208 114.554 0.049 0.000 3.040 51 T HA 0.259 4.608 4.350 -0.002 0.000 0.252 51 T C 1.681 176.473 174.700 0.154 0.000 1.064 51 T CA 0.898 63.052 62.100 0.090 0.000 1.110 51 T CB 0.541 69.448 68.868 0.065 0.000 0.921 51 T HN 0.864 nan 8.240 nan 0.000 0.480 52 G N 1.429 110.276 108.800 0.078 0.000 2.155 52 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.257 52 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.257 52 G C 0.064 174.931 174.900 -0.055 0.000 0.983 52 G CA 0.432 45.538 45.100 0.010 0.000 0.676 52 G HN 0.746 nan 8.290 nan 0.000 0.528 53 H N -0.897 118.124 119.070 -0.081 0.000 2.500 53 H HA 0.428 4.983 4.556 -0.002 0.000 0.351 53 H C 1.661 176.936 175.328 -0.088 0.000 1.281 53 H CA 0.022 56.004 56.048 -0.111 0.000 1.368 53 H CB 1.234 30.948 29.762 -0.079 0.000 1.616 53 H HN 0.145 nan 8.280 nan 0.000 0.591 54 G N -0.547 108.252 108.800 -0.003 0.000 2.920 54 G HA2 0.313 4.272 3.960 -0.002 0.000 0.208 54 G HA3 0.313 4.272 3.960 -0.002 0.000 0.208 54 G C 0.161 175.090 174.900 0.048 0.000 1.159 54 G CA 0.685 45.792 45.100 0.012 0.000 0.784 54 G HN 0.679 nan 8.290 nan 0.000 0.535 55 A N -1.627 121.228 122.820 0.058 0.000 2.599 55 A HA 0.757 5.076 4.320 -0.002 0.000 0.290 55 A C 0.090 177.692 177.584 0.029 0.000 1.101 55 A CA -0.040 52.021 52.037 0.040 0.000 0.674 55 A CB 0.406 19.438 19.000 0.052 0.000 1.277 55 A HN 0.695 nan 8.150 nan 0.000 0.419 56 G N 0.179 108.977 108.800 -0.004 0.000 2.547 56 G HA2 0.469 4.428 3.960 -0.002 0.000 0.291 56 G HA3 0.469 4.428 3.960 -0.002 0.000 0.291 56 G C -0.339 174.556 174.900 -0.010 0.000 1.211 56 G CA -0.644 44.442 45.100 -0.024 0.000 0.950 56 G HN 0.715 nan 8.290 nan 0.000 0.504 57 N N -0.652 118.047 118.700 -0.001 0.000 2.453 57 N HA 0.127 4.866 4.740 -0.002 0.000 0.253 57 N C -0.358 175.168 175.510 0.026 0.000 1.252 57 N CA 0.150 53.220 53.050 0.033 0.000 0.917 57 N CB 1.341 39.863 38.487 0.058 0.000 1.117 57 N HN 0.218 nan 8.380 nan 0.000 0.442 58 L N 2.143 123.405 121.223 0.065 0.000 2.307 58 L HA 0.504 4.843 4.340 -0.002 0.000 0.284 58 L C 0.082 177.023 176.870 0.119 0.000 1.023 58 L CA -0.541 54.342 54.840 0.071 0.000 0.810 58 L CB 1.136 43.234 42.059 0.065 0.000 1.231 58 L HN 0.299 nan 8.230 nan 0.000 0.423 59 I N 2.749 123.453 120.570 0.223 0.000 2.354 59 I HA 0.283 4.452 4.170 -0.002 0.000 0.286 59 I C -0.688 175.480 176.117 0.084 0.000 1.007 59 I CA -0.348 61.044 61.300 0.153 0.000 1.167 59 I CB 1.438 39.523 38.000 0.141 0.000 1.320 59 I HN 0.581 nan 8.210 nan 0.000 0.458 60 C N 4.200 123.481 119.300 -0.032 0.000 2.298 60 C HA 0.528 4.987 4.460 -0.002 0.000 0.323 60 C C 0.563 175.579 174.990 0.043 0.000 1.284 60 C CA -0.557 58.394 59.018 -0.112 0.000 1.577 60 C CB 0.706 28.065 27.740 -0.635 0.000 2.249 60 C HN 0.649 nan 8.230 nan 0.000 0.497 61 T N 4.079 118.675 114.554 0.070 0.000 2.770 61 T HA 0.428 4.777 4.350 -0.002 0.000 0.283 61 T C -0.485 174.311 174.700 0.160 0.000 0.988 61 T CA -0.247 61.913 62.100 0.100 0.000 0.957 61 T CB 1.006 69.902 68.868 0.047 0.000 0.930 61 T HN 0.491 nan 8.240 nan 0.000 0.443 62 L N 7.047 128.403 121.223 0.221 0.000 2.272 62 L HA 0.476 4.815 4.340 -0.002 0.000 0.284 62 L C -2.608 174.390 176.870 0.213 0.000 1.045 62 L CA -2.230 52.756 54.840 0.243 0.000 0.842 62 L CB 0.435 42.684 42.059 0.316 0.000 1.224 62 L HN 0.296 nan 8.230 nan 0.000 0.430 63 P HA 0.177 nan 4.420 nan 0.000 0.269 63 P C -0.791 176.622 177.300 0.188 0.000 1.215 63 P CA -0.273 62.914 63.100 0.145 0.000 0.780 63 P CB 0.558 32.316 31.700 0.096 0.000 0.898 64 A N 2.073 124.960 122.820 0.112 0.000 2.540 64 A HA 0.227 4.546 4.320 -0.002 0.000 0.239 64 A C 1.165 178.693 177.584 -0.093 0.000 1.061 64 A CA 0.740 52.797 52.037 0.033 0.000 0.758 64 A CB -0.665 18.345 19.000 0.016 0.000 0.991 64 A HN 0.666 nan 8.150 nan 0.000 0.502 65 T N -1.227 113.132 114.554 -0.325 0.000 3.092 65 T HA 0.335 4.684 4.350 -0.002 0.000 0.258 65 T C 0.179 174.772 174.700 -0.178 0.000 1.031 65 T CA 0.154 62.093 62.100 -0.268 0.000 0.925 65 T CB -0.268 68.369 68.868 -0.384 0.000 1.036 65 T HN 0.694 nan 8.240 nan 0.000 0.544 66 K N 1.192 121.509 120.400 -0.138 0.000 2.513 66 K HA 0.393 4.712 4.320 -0.002 0.000 0.251 66 K C -1.697 174.882 176.600 -0.034 0.000 0.939 66 K CA -0.608 55.638 56.287 -0.069 0.000 0.793 66 K CB 1.601 34.069 32.500 -0.053 0.000 1.241 66 K HN -0.082 nan 8.250 nan 0.000 0.431 67 D N 1.766 122.154 120.400 -0.020 0.000 2.329 67 D HA 0.240 4.879 4.640 -0.002 0.000 0.246 67 D C 0.879 177.179 176.300 -0.000 0.000 1.111 67 D CA 1.057 55.051 54.000 -0.009 0.000 0.941 67 D CB 1.369 42.164 40.800 -0.008 0.000 1.169 67 D HN 0.857 nan 8.370 nan 0.000 0.441 68 G N -0.168 108.634 108.800 0.003 0.000 2.143 68 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.248 68 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.248 68 G C 0.006 174.917 174.900 0.018 0.000 0.991 68 G CA 0.215 45.321 45.100 0.009 0.000 0.689 68 G HN 0.409 nan 8.290 nan 0.000 0.522 69 V N 0.840 120.766 119.914 0.020 0.000 2.483 69 V HA 0.425 4.544 4.120 -0.002 0.000 0.295 69 V C 0.141 176.251 176.094 0.026 0.000 1.035 69 V CA -1.272 61.049 62.300 0.034 0.000 0.896 69 V CB 1.753 33.601 31.823 0.042 0.000 0.986 69 V HN 0.223 nan 8.190 nan 0.000 0.447 70 D N 2.529 122.951 120.400 0.037 0.000 2.493 70 D HA 0.091 4.730 4.640 -0.002 0.000 0.240 70 D C 0.486 176.749 176.300 -0.061 0.000 1.142 70 D CA 0.469 54.472 54.000 0.005 0.000 0.872 70 D CB 0.798 41.634 40.800 0.060 0.000 1.173 70 D HN 0.532 nan 8.370 nan 0.000 0.467 71 T N 2.514 117.017 114.554 -0.085 0.000 2.919 71 T HA 0.405 4.754 4.350 -0.002 0.000 0.302 71 T C 0.691 175.238 174.700 -0.255 0.000 1.031 71 T CA -0.197 61.833 62.100 -0.117 0.000 1.127 71 T CB 0.207 69.022 68.868 -0.090 0.000 0.952 71 T HN 0.297 nan 8.240 nan 0.000 0.540 72 I N 0.285 120.686 120.570 -0.282 0.000 3.145 72 I HA 0.896 5.065 4.170 -0.002 0.000 0.313 72 I C -1.215 174.730 176.117 -0.285 0.000 1.122 72 I CA -1.691 59.344 61.300 -0.442 0.000 0.987 72 I CB 2.239 39.884 38.000 -0.591 0.000 1.236 72 I HN 0.643 nan 8.210 nan 0.000 0.453 73 Y N 0.709 120.684 120.300 -0.543 0.000 2.609 73 Y HA 0.813 5.362 4.550 -0.002 0.000 0.342 73 Y C -2.276 173.251 175.900 -0.621 0.000 1.058 73 Y CA -1.866 55.956 58.100 -0.464 0.000 1.055 73 Y CB 1.491 39.770 38.460 -0.301 0.000 1.292 73 Y HN 0.482 nan 8.280 nan 0.000 0.476 74 F N 0.784 120.511 119.950 -0.372 0.000 2.551 74 F HA 0.661 5.187 4.527 -0.002 0.000 0.316 74 F C 0.013 175.803 175.800 -0.016 0.000 1.089 74 F CA -0.793 57.033 58.000 -0.290 0.000 0.915 74 F CB 2.568 41.497 39.000 -0.119 0.000 1.186 74 F HN 0.714 nan 8.300 nan 0.000 0.456 75 T N 1.407 116.054 114.554 0.156 0.000 2.876 75 T HA 0.780 5.129 4.350 -0.002 0.000 0.289 75 T C -0.974 173.848 174.700 0.203 0.000 1.014 75 T CA -0.275 61.974 62.100 0.249 0.000 0.986 75 T CB 1.221 70.283 68.868 0.323 0.000 1.021 75 T HN 0.606 nan 8.240 nan 0.000 0.458 76 S N 1.432 117.250 115.700 0.197 0.000 2.618 76 S HA 0.618 5.087 4.470 -0.002 0.000 0.277 76 S C -1.284 173.417 174.600 0.168 0.000 1.138 76 S CA -0.847 57.437 58.200 0.140 0.000 0.844 76 S CB 1.261 64.504 63.200 0.071 0.000 1.127 76 S HN 0.999 nan 8.310 nan 0.000 0.474 80 T N -2.493 112.169 114.554 0.180 0.000 2.926 80 T HA 0.724 5.073 4.350 -0.002 0.000 0.289 80 T C 0.639 175.395 174.700 0.093 0.000 1.054 80 T CA -0.355 61.840 62.100 0.157 0.000 1.015 80 T CB 1.249 70.183 68.868 0.108 0.000 1.167 80 T HN 0.855 nan 8.240 nan 0.000 0.526 81 V N -0.236 119.703 119.914 0.041 0.000 3.385 81 V HA 0.682 4.801 4.120 -0.002 0.000 0.301 81 V C 0.336 176.432 176.094 0.003 0.000 1.082 81 V CA -0.839 61.428 62.300 -0.054 0.000 1.085 81 V CB 0.296 31.972 31.823 -0.246 0.000 1.152 81 V HN 0.821 nan 8.190 nan 0.000 0.465 82 V N 2.447 122.356 119.914 -0.008 0.000 2.686 82 V HA 0.382 4.501 4.120 -0.002 0.000 0.295 82 V C -1.943 174.155 176.094 0.006 0.000 1.057 82 V CA -1.072 61.235 62.300 0.012 0.000 1.012 82 V CB 0.939 32.772 31.823 0.016 0.000 1.006 82 V HN 1.028 nan 8.190 nan 0.000 0.477 83 P HA 0.351 nan 4.420 nan 0.000 0.291 83 P C 0.176 177.486 177.300 0.016 0.000 1.340 83 P CA -0.116 62.992 63.100 0.012 0.000 0.799 83 P CB 1.324 33.029 31.700 0.008 0.000 0.917 84 G N 2.696 111.506 108.800 0.017 0.000 3.969 84 G HA2 0.073 4.032 3.960 -0.002 0.000 0.291 84 G HA3 0.073 4.032 3.960 -0.002 0.000 0.291 84 G C -0.116 174.788 174.900 0.006 0.000 1.016 84 G CA -0.222 44.890 45.100 0.019 0.000 0.819 84 G HN 0.343 nan 8.290 nan 0.000 0.493 85 N N 0.588 119.284 118.700 -0.006 0.000 2.430 85 N HA 0.500 5.239 4.740 -0.002 0.000 0.292 85 N C 0.890 176.389 175.510 -0.020 0.000 1.051 85 N CA 0.446 53.485 53.050 -0.019 0.000 0.917 85 N CB 1.679 40.145 38.487 -0.034 0.000 1.164 85 N HN 0.265 nan 8.380 nan 0.000 0.484 86 G N 1.261 110.047 108.800 -0.024 0.000 2.246 86 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.273 86 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.273 86 G C 0.026 174.914 174.900 -0.020 0.000 1.055 86 G CA -0.262 44.824 45.100 -0.023 0.000 0.851 86 G HN 0.579 nan 8.290 nan 0.000 0.500 87 I N -0.066 120.490 120.570 -0.024 0.000 2.710 87 I HA 0.142 4.311 4.170 -0.002 0.000 0.286 87 I C 0.585 176.687 176.117 -0.026 0.000 1.181 87 I CA 0.387 61.673 61.300 -0.023 0.000 1.430 87 I CB 0.682 38.661 38.000 -0.035 0.000 1.367 87 I HN 0.012 nan 8.210 nan 0.000 0.577 88 K N 6.523 126.915 120.400 -0.014 0.000 2.530 88 K HA 0.390 4.709 4.320 -0.002 0.000 0.230 88 K C -2.488 174.114 176.600 0.004 0.000 1.002 88 K CA -1.387 54.894 56.287 -0.009 0.000 1.014 88 K CB 1.250 33.748 32.500 -0.004 0.000 1.286 88 K HN 0.488 nan 8.250 nan 0.000 0.480 89 P HA 0.539 nan 4.420 nan 0.000 0.281 89 P C -0.570 176.759 177.300 0.047 0.000 1.264 89 P CA -0.371 62.749 63.100 0.035 0.000 0.824 89 P CB 1.510 33.227 31.700 0.029 0.000 1.092 90 S N -0.146 115.597 115.700 0.072 0.000 2.636 90 S HA 0.596 5.065 4.470 -0.002 0.000 0.268 90 S C -0.817 173.835 174.600 0.086 0.000 1.159 90 S CA -0.893 57.346 58.200 0.066 0.000 0.815 90 S CB 0.486 63.713 63.200 0.045 0.000 1.130 90 S HN 0.288 nan 8.310 nan 0.000 0.471 91 I N 1.070 121.684 120.570 0.074 0.000 2.359 91 I HA 0.675 4.844 4.170 -0.002 0.000 0.294 91 I C -0.391 175.771 176.117 0.075 0.000 0.987 91 I CA -0.624 60.725 61.300 0.081 0.000 1.225 91 I CB 1.877 39.915 38.000 0.063 0.000 1.366 91 I HN 0.605 nan 8.210 nan 0.000 0.466 92 K N 4.908 125.367 120.400 0.098 0.000 2.615 92 K HA 0.208 4.527 4.320 -0.002 0.000 0.249 92 K C -0.920 175.755 176.600 0.125 0.000 0.977 92 K CA -0.574 55.762 56.287 0.083 0.000 0.833 92 K CB 1.017 33.550 32.500 0.055 0.000 1.208 92 K HN 0.784 nan 8.250 nan 0.000 0.443 93 D N 2.810 123.271 120.400 0.101 0.000 2.686 93 D HA -0.207 4.432 4.640 -0.002 0.000 0.235 93 D C 0.804 177.227 176.300 0.206 0.000 1.160 93 D CA 2.297 56.373 54.000 0.126 0.000 0.645 93 D CB -1.346 39.520 40.800 0.110 0.000 1.039 93 D HN 1.501 nan 8.370 nan 0.000 0.423 94 G N -1.431 107.443 108.800 0.123 0.000 2.179 94 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.260 94 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.260 94 G C -0.001 174.868 174.900 -0.050 0.000 0.977 94 G CA 0.544 45.660 45.100 0.027 0.000 0.641 94 G HN 0.470 nan 8.290 nan 0.000 0.533 95 Y N -0.135 120.167 120.300 0.002 0.000 2.468 95 Y HA 0.695 5.244 4.550 -0.002 0.000 0.342 95 Y C 0.929 176.844 175.900 0.024 0.000 1.021 95 Y CA -1.221 56.883 58.100 0.006 0.000 1.079 95 Y CB 1.229 39.697 38.460 0.013 0.000 1.226 95 Y HN 0.109 nan 8.280 nan 0.000 0.460 96 I N 4.293 124.975 120.570 0.186 0.000 2.365 96 I HA 0.475 4.644 4.170 -0.002 0.000 0.291 96 I C -0.405 175.842 176.117 0.217 0.000 1.004 96 I CA -0.754 60.660 61.300 0.189 0.000 1.311 96 I CB 0.625 38.758 38.000 0.222 0.000 1.401 96 I HN 0.355 nan 8.210 nan 0.000 0.491 97 V N 1.997 122.013 119.914 0.170 0.000 3.130 97 V HA 0.715 4.834 4.120 -0.002 0.000 0.310 97 V C -0.040 176.113 176.094 0.097 0.000 1.158 97 V CA -0.691 61.684 62.300 0.124 0.000 1.029 97 V CB 1.576 33.445 31.823 0.077 0.000 1.057 97 V HN 0.799 nan 8.190 nan 0.000 0.436 98 S N 0.345 116.087 115.700 0.071 0.000 2.694 98 S HA 0.382 4.851 4.470 -0.002 0.000 0.278 98 S C 0.472 175.090 174.600 0.031 0.000 1.152 98 S CA 0.358 58.586 58.200 0.046 0.000 1.010 98 S CB 1.151 64.374 63.200 0.038 0.000 1.104 98 S HN 1.216 nan 8.310 nan 0.000 0.547 99 D N -1.737 118.675 120.400 0.020 0.000 2.325 99 D HA 0.236 4.875 4.640 -0.002 0.000 0.225 99 D C 1.300 177.606 176.300 0.011 0.000 1.096 99 D CA 0.444 54.453 54.000 0.014 0.000 0.844 99 D CB -0.639 40.166 40.800 0.009 0.000 0.925 99 D HN 1.142 nan 8.370 nan 0.000 0.513 100 G N 0.121 108.928 108.800 0.013 0.000 2.199 100 G HA2 -0.355 3.605 3.960 -0.002 0.000 0.254 100 G HA3 -0.355 3.605 3.960 -0.002 0.000 0.254 100 G C 1.116 176.022 174.900 0.009 0.000 0.982 100 G CA 0.906 46.011 45.100 0.009 0.000 0.632 100 G HN 0.675 nan 8.290 nan 0.000 0.529 101 T N -2.195 112.364 114.554 0.008 0.000 3.023 101 T HA 0.485 4.834 4.350 -0.002 0.000 0.253 101 T C 0.953 175.657 174.700 0.008 0.000 1.038 101 T CA 1.672 63.776 62.100 0.006 0.000 0.962 101 T CB 0.563 69.433 68.868 0.002 0.000 1.018 101 T HN 1.601 nan 8.240 nan 0.000 0.521 102 T N 0.160 114.721 114.554 0.011 0.000 2.812 102 T HA 0.692 5.041 4.350 -0.002 0.000 0.294 102 T C 0.182 174.896 174.700 0.023 0.000 1.159 102 T CA -1.087 61.021 62.100 0.014 0.000 1.008 102 T CB 1.347 70.220 68.868 0.008 0.000 1.289 102 T HN 0.481 nan 8.240 nan 0.000 0.514 103 I N -0.369 120.219 120.570 0.030 0.000 3.437 103 I HA 0.393 4.562 4.170 -0.002 0.000 0.274 103 I C 1.106 177.247 176.117 0.040 0.000 1.215 103 I CA -0.760 60.566 61.300 0.043 0.000 1.215 103 I CB 0.255 38.290 38.000 0.058 0.000 1.441 103 I HN 0.570 nan 8.210 nan 0.000 0.677 104 L N 1.914 123.171 121.223 0.056 0.000 2.316 104 L HA 0.411 4.750 4.340 -0.002 0.000 0.207 104 L C 1.477 178.373 176.870 0.044 0.000 1.070 104 L CA 1.733 56.615 54.840 0.070 0.000 0.820 104 L CB -0.338 41.807 42.059 0.144 0.000 0.992 104 L HN 1.075 nan 8.230 nan 0.000 0.466 105 G N -1.252 107.584 108.800 0.060 0.000 2.132 105 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.234 105 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.234 105 G C 1.168 176.151 174.900 0.138 0.000 0.989 105 G CA 0.661 45.790 45.100 0.048 0.000 0.676 105 G HN 0.797 nan 8.290 nan 0.000 0.522 106 A N -0.081 122.898 122.820 0.265 0.000 1.940 106 A HA 0.140 4.459 4.320 -0.002 0.000 0.219 106 A C 1.392 179.121 177.584 0.242 0.000 1.176 106 A CA 1.990 54.291 52.037 0.440 0.000 0.631 106 A CB -0.140 19.065 19.000 0.341 0.000 0.814 106 A HN 0.735 nan 8.150 nan 0.000 0.446 107 D N -0.112 120.215 120.400 -0.122 0.000 2.422 107 D HA 0.315 4.954 4.640 -0.002 0.000 0.227 107 D C -0.827 175.452 176.300 -0.036 0.000 1.190 107 D CA -0.216 53.592 54.000 -0.320 0.000 0.905 107 D CB 0.612 40.956 40.800 -0.761 0.000 1.034 107 D HN 0.138 nan 8.370 nan 0.000 0.507 108 D N 2.658 122.995 120.400 -0.104 0.000 2.673 108 D HA 0.104 4.743 4.640 -0.002 0.000 0.278 108 D C 0.809 177.120 176.300 0.019 0.000 1.393 108 D CA -0.111 53.828 54.000 -0.101 0.000 0.805 108 D CB 0.354 40.770 40.800 -0.640 0.000 1.110 108 D HN 0.281 nan 8.370 nan 0.000 0.476 109 K N -0.177 120.297 120.400 0.123 0.000 2.439 109 K HA 0.061 4.380 4.320 -0.002 0.000 0.197 109 K C 1.829 178.661 176.600 0.388 0.000 1.041 109 K CA 0.718 57.116 56.287 0.185 0.000 0.970 109 K CB 0.291 32.825 32.500 0.058 0.000 0.773 109 K HN 0.124 nan 8.250 nan 0.000 0.479 110 A N 1.483 124.554 122.820 0.418 0.000 1.933 110 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 110 A C 2.387 180.013 177.584 0.069 0.000 1.175 110 A CA 1.829 53.960 52.037 0.157 0.000 0.628 110 A CB -0.971 18.040 19.000 0.018 0.000 0.814 110 A HN 0.404 nan 8.150 nan 0.000 0.444 111 G N -0.156 108.689 108.800 0.075 0.000 2.404 111 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.215 111 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.215 111 G C 1.562 176.448 174.900 -0.024 0.000 1.174 111 G CA 0.975 46.086 45.100 0.019 0.000 0.780 111 G HN 0.422 nan 8.290 nan 0.000 0.537 112 L N 0.762 121.975 121.223 -0.016 0.000 1.994 112 L HA -0.089 4.251 4.340 -0.002 0.000 0.208 112 L C 3.439 180.175 176.870 -0.222 0.000 1.071 112 L CA 1.202 55.954 54.840 -0.147 0.000 0.745 112 L CB -0.539 41.496 42.059 -0.041 0.000 0.892 112 L HN 0.298 nan 8.230 nan 0.000 0.431 113 A N -0.658 122.191 122.820 0.048 0.000 1.940 113 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 113 A C 1.739 179.334 177.584 0.018 0.000 1.176 113 A CA 1.206 53.331 52.037 0.146 0.000 0.631 113 A CB -0.517 18.651 19.000 0.281 0.000 0.814 113 A HN 0.400 nan 8.150 nan 0.000 0.446 117 E N 1.857 122.076 120.200 0.032 0.000 2.106 117 E HA -0.018 4.331 4.350 -0.002 0.000 0.192 117 E C 2.139 178.717 176.600 -0.037 0.000 0.984 117 E CA 1.727 58.123 56.400 -0.008 0.000 0.806 117 E CB -0.239 29.451 29.700 -0.016 0.000 0.750 117 E HN 0.322 nan 8.360 nan 0.000 0.458 118 A N 0.601 123.379 122.820 -0.070 0.000 1.908 118 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 118 A C 2.338 179.895 177.584 -0.044 0.000 1.181 118 A CA 1.625 53.617 52.037 -0.075 0.000 0.627 118 A CB -0.720 18.203 19.000 -0.129 0.000 0.818 118 A HN 0.373 nan 8.150 nan 0.000 0.445 119 I N -1.067 119.474 120.570 -0.048 0.000 2.252 119 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 119 I C 2.763 178.878 176.117 -0.002 0.000 1.102 119 I CA 1.300 62.587 61.300 -0.022 0.000 1.385 119 I CB -0.398 37.572 38.000 -0.049 0.000 1.064 119 I HN 0.280 nan 8.210 nan 0.000 0.414 120 R N 0.362 120.857 120.500 -0.008 0.000 2.091 120 R HA -0.127 4.212 4.340 -0.002 0.000 0.238 120 R C 2.340 178.641 176.300 0.002 0.000 1.136 120 R CA 1.332 57.429 56.100 -0.005 0.000 0.959 120 R CB -0.561 29.729 30.300 -0.016 0.000 0.856 120 R HN 0.218 nan 8.270 nan 0.000 0.437 121 V N 1.693 121.605 119.914 -0.004 0.000 2.343 121 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 121 V C 2.349 178.455 176.094 0.020 0.000 1.051 121 V CA 1.647 63.948 62.300 0.001 0.000 1.036 121 V CB -0.444 31.372 31.823 -0.011 0.000 0.654 121 V HN 0.294 nan 8.190 nan 0.000 0.451 122 L N -0.582 120.657 121.223 0.026 0.000 2.017 122 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 122 L C 2.617 179.541 176.870 0.090 0.000 1.073 122 L CA 1.844 56.724 54.840 0.066 0.000 0.745 122 L CB -0.617 41.471 42.059 0.048 0.000 0.894 122 L HN 0.294 nan 8.230 nan 0.000 0.432 123 K N -0.055 120.389 120.400 0.073 0.000 2.025 123 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 123 K C 2.018 178.647 176.600 0.048 0.000 1.049 123 K CA 1.356 57.687 56.287 0.073 0.000 0.933 123 K CB -0.090 32.446 32.500 0.061 0.000 0.714 123 K HN 0.330 nan 8.250 nan 0.000 0.438 124 E N 0.636 120.855 120.200 0.032 0.000 2.077 124 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 124 E C 1.476 178.090 176.600 0.023 0.000 0.989 124 E CA 0.954 57.367 56.400 0.021 0.000 0.800 124 E CB 0.191 29.897 29.700 0.011 0.000 0.746 124 E HN 0.068 nan 8.360 nan 0.000 0.452 125 K N 0.601 121.018 120.400 0.028 0.000 2.404 125 K HA 0.035 4.354 4.320 -0.002 0.000 0.194 125 K C 0.062 176.683 176.600 0.036 0.000 1.023 125 K CA -0.048 56.255 56.287 0.027 0.000 1.094 125 K CB 0.035 32.549 32.500 0.023 0.000 0.841 125 K HN 0.041 nan 8.250 nan 0.000 0.523 126 N N 1.331 120.058 118.700 0.046 0.000 2.714 126 N HA -0.191 4.548 4.740 -0.002 0.000 0.253 126 N C -1.045 174.499 175.510 0.057 0.000 1.024 126 N CA 0.250 53.330 53.050 0.050 0.000 0.726 126 N CB -1.376 37.130 38.487 0.031 0.000 0.908 126 N HN 0.241 nan 8.380 nan 0.000 0.542 127 I N 0.808 121.431 120.570 0.089 0.000 2.396 127 I HA 0.236 4.405 4.170 -0.002 0.000 0.289 127 I C -1.673 174.523 176.117 0.132 0.000 1.056 127 I CA -1.787 59.573 61.300 0.100 0.000 1.365 127 I CB 0.764 38.830 38.000 0.109 0.000 1.407 127 I HN 0.076 nan 8.210 nan 0.000 0.509 128 P HA 0.146 nan 4.420 nan 0.000 0.268 128 P C -1.251 176.077 177.300 0.046 0.000 1.205 128 P CA 0.234 63.324 63.100 -0.017 0.000 0.771 128 P CB 0.400 32.092 31.700 -0.013 0.000 0.858 129 H N -0.869 118.226 119.070 0.041 0.000 3.017 129 H HA 0.708 5.263 4.556 -0.002 0.000 0.346 129 H C 0.017 175.369 175.328 0.040 0.000 1.286 129 H CA -1.198 54.877 56.048 0.046 0.000 1.120 129 H CB 0.285 30.085 29.762 0.063 0.000 1.860 129 H HN 0.461 nan 8.280 nan 0.000 0.542 130 G N -0.229 108.690 108.800 0.198 0.000 2.535 130 G HA2 0.392 4.351 3.960 -0.002 0.000 0.282 130 G HA3 0.392 4.351 3.960 -0.002 0.000 0.282 130 G C -0.483 174.552 174.900 0.226 0.000 1.350 130 G CA -0.573 44.605 45.100 0.130 0.000 1.039 130 G HN 0.713 nan 8.290 nan 0.000 0.509 131 T N 0.073 114.696 114.554 0.115 0.000 2.930 131 T HA 0.359 4.708 4.350 -0.002 0.000 0.306 131 T C -0.163 174.564 174.700 0.046 0.000 1.045 131 T CA 0.678 62.840 62.100 0.104 0.000 1.134 131 T CB 0.408 69.300 68.868 0.040 0.000 0.961 131 T HN 0.239 nan 8.240 nan 0.000 0.545 132 I N 2.706 123.294 120.570 0.030 0.000 2.498 132 I HA 0.332 4.501 4.170 -0.002 0.000 0.290 132 I C 0.102 176.111 176.117 -0.180 0.000 1.032 132 I CA -0.540 60.693 61.300 -0.111 0.000 1.073 132 I CB 2.089 39.989 38.000 -0.167 0.000 1.251 132 I HN 0.532 nan 8.210 nan 0.000 0.426 133 E N 5.136 125.197 120.200 -0.233 0.000 2.175 133 E HA 0.515 4.864 4.350 -0.002 0.000 0.278 133 E C -1.455 174.970 176.600 -0.292 0.000 0.969 133 E CA -0.514 55.791 56.400 -0.159 0.000 0.796 133 E CB 1.442 31.098 29.700 -0.073 0.000 1.104 133 E HN 0.305 nan 8.360 nan 0.000 0.395 134 F N 3.188 123.157 119.950 0.031 0.000 2.347 134 F HA 0.384 4.910 4.527 -0.002 0.000 0.366 134 F C 0.031 175.819 175.800 -0.020 0.000 1.107 134 F CA -0.632 57.385 58.000 0.027 0.000 1.058 134 F CB 0.637 39.572 39.000 -0.108 0.000 1.236 134 F HN 0.235 nan 8.300 nan 0.000 0.456 135 I N 5.511 126.227 120.570 0.243 0.000 2.307 135 I HA 0.289 4.458 4.170 -0.002 0.000 0.289 135 I C -0.689 175.541 176.117 0.187 0.000 1.021 135 I CA -0.515 60.888 61.300 0.173 0.000 1.224 135 I CB 0.787 38.877 38.000 0.150 0.000 1.376 135 I HN 0.328 nan 8.210 nan 0.000 0.470 136 I N 5.917 126.576 120.570 0.148 0.000 2.330 136 I HA 0.202 4.371 4.170 -0.002 0.000 0.286 136 I C 0.800 176.998 176.117 0.134 0.000 1.025 136 I CA -0.407 60.990 61.300 0.160 0.000 1.197 136 I CB 0.778 38.886 38.000 0.180 0.000 1.358 136 I HN 0.497 nan 8.210 nan 0.000 0.467 137 T N 3.647 118.287 114.554 0.143 0.000 2.882 137 T HA 0.636 4.985 4.350 -0.002 0.000 0.287 137 T C 0.334 175.093 174.700 0.099 0.000 1.014 137 T CA -0.612 61.550 62.100 0.104 0.000 1.049 137 T CB 1.992 70.914 68.868 0.090 0.000 1.001 137 T HN 0.395 nan 8.240 nan 0.000 0.525 138 V N -1.218 118.714 119.914 0.030 0.000 2.966 138 V HA 0.804 4.923 4.120 -0.002 0.000 0.317 138 V C 1.276 177.275 176.094 -0.159 0.000 1.070 138 V CA -0.317 61.979 62.300 -0.007 0.000 1.008 138 V CB 0.272 32.089 31.823 -0.010 0.000 1.070 138 V HN 1.676 nan 8.190 nan 0.000 0.457 139 G N 0.581 109.253 108.800 -0.212 0.000 2.321 139 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.287 139 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.287 139 G C 0.775 175.543 174.900 -0.220 0.000 1.018 139 G CA 0.844 45.695 45.100 -0.415 0.000 0.855 139 G HN 1.152 nan 8.290 nan 0.000 0.507 140 E N 0.006 120.104 120.200 -0.170 0.000 2.152 140 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 140 E C 1.832 178.290 176.600 -0.237 0.000 0.983 140 E CA 1.128 57.384 56.400 -0.240 0.000 0.818 140 E CB 0.000 29.437 29.700 -0.438 0.000 0.758 140 E HN 0.643 nan 8.360 nan 0.000 0.467 141 E N 0.030 120.112 120.200 -0.198 0.000 2.502 141 E HA 0.034 4.383 4.350 -0.002 0.000 0.194 141 E C 0.346 176.912 176.600 -0.057 0.000 1.062 141 E CA 0.154 56.480 56.400 -0.123 0.000 0.867 141 E CB 0.403 30.053 29.700 -0.084 0.000 0.888 141 E HN -0.017 nan 8.360 nan 0.000 0.510 142 S N -0.251 115.438 115.700 -0.019 0.000 2.592 142 S HA 0.372 4.841 4.470 -0.002 0.000 0.243 142 S C 0.788 175.398 174.600 0.016 0.000 1.160 142 S CA 0.175 58.394 58.200 0.033 0.000 1.145 142 S CB 0.968 64.270 63.200 0.170 0.000 0.909 142 S HN 0.351 nan 8.310 nan 0.000 0.487 143 G N 1.748 110.545 108.800 -0.005 0.000 2.130 143 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 143 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 143 G C 0.298 175.203 174.900 0.008 0.000 0.999 143 G CA -0.358 44.758 45.100 0.026 0.000 0.686 143 G HN 0.786 nan 8.290 nan 0.000 0.515 144 L N -2.346 118.844 121.223 -0.055 0.000 3.843 144 L HA -0.314 4.025 4.340 -0.002 0.000 0.411 144 L C 2.158 178.994 176.870 -0.056 0.000 1.205 144 L CA 0.884 55.684 54.840 -0.066 0.000 0.945 144 L CB -2.395 39.636 42.059 -0.048 0.000 1.929 144 L HN 1.030 nan 8.230 nan 0.000 0.934 145 V N -3.484 116.368 119.914 -0.102 0.000 2.515 145 V HA -0.026 4.093 4.120 -0.002 0.000 0.250 145 V C 2.315 178.347 176.094 -0.103 0.000 1.058 145 V CA 1.892 64.135 62.300 -0.095 0.000 1.064 145 V CB -0.663 31.091 31.823 -0.114 0.000 0.675 145 V HN 0.475 nan 8.190 nan 0.000 0.461 146 G N 0.387 109.096 108.800 -0.152 0.000 2.453 146 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.215 146 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.215 146 G C 1.780 176.671 174.900 -0.015 0.000 1.201 146 G CA 1.442 46.492 45.100 -0.085 0.000 0.784 146 G HN 0.848 nan 8.290 nan 0.000 0.545 147 A N 0.922 123.735 122.820 -0.011 0.000 1.892 147 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 147 A C 2.309 179.918 177.584 0.041 0.000 1.188 147 A CA 2.248 54.291 52.037 0.010 0.000 0.631 147 A CB -0.465 18.527 19.000 -0.012 0.000 0.822 147 A HN 0.410 nan 8.150 nan 0.000 0.447 148 K N -0.597 119.829 120.400 0.043 0.000 2.103 148 K HA -0.061 4.258 4.320 -0.002 0.000 0.207 148 K C 2.082 178.761 176.600 0.132 0.000 1.048 148 K CA 1.208 57.566 56.287 0.118 0.000 0.930 148 K CB -0.275 32.278 32.500 0.087 0.000 0.716 148 K HN 0.465 nan 8.250 nan 0.000 0.444 149 A N 0.944 123.805 122.820 0.068 0.000 2.123 149 A HA 0.022 4.341 4.320 -0.002 0.000 0.214 149 A C 0.726 178.347 177.584 0.062 0.000 1.152 149 A CA -0.084 51.986 52.037 0.054 0.000 0.728 149 A CB -0.111 18.907 19.000 0.029 0.000 0.814 149 A HN 0.179 nan 8.150 nan 0.000 0.464 150 L N 1.066 122.334 121.223 0.075 0.000 2.499 150 L HA 0.141 4.480 4.340 -0.002 0.000 0.273 150 L C -0.204 176.708 176.870 0.070 0.000 1.195 150 L CA -0.077 54.810 54.840 0.077 0.000 0.882 150 L CB 0.144 42.242 42.059 0.064 0.000 1.133 150 L HN 0.203 nan 8.230 nan 0.000 0.483 151 D N 4.432 124.866 120.400 0.057 0.000 2.359 151 D HA 0.021 4.660 4.640 -0.002 0.000 0.250 151 D C 1.266 177.553 176.300 -0.021 0.000 1.264 151 D CA -0.029 53.980 54.000 0.015 0.000 0.911 151 D CB 0.429 41.241 40.800 0.021 0.000 1.056 151 D HN 0.487 nan 8.370 nan 0.000 0.499 152 R N 3.346 123.834 120.500 -0.020 0.000 2.165 152 R HA -0.216 4.123 4.340 -0.002 0.000 0.254 152 R C 0.817 177.071 176.300 -0.078 0.000 1.153 152 R CA 1.417 57.495 56.100 -0.038 0.000 0.971 152 R CB -0.034 30.252 30.300 -0.024 0.000 0.878 152 R HN 0.525 nan 8.270 nan 0.000 0.449 153 E N 0.189 120.345 120.200 -0.074 0.000 2.333 153 E HA -0.154 4.195 4.350 -0.002 0.000 0.198 153 E C 1.841 178.371 176.600 -0.118 0.000 1.007 153 E CA 0.680 57.030 56.400 -0.084 0.000 0.845 153 E CB -0.157 29.502 29.700 -0.069 0.000 0.766 153 E HN 0.429 nan 8.360 nan 0.000 0.507 154 R N 0.066 120.479 120.500 -0.145 0.000 2.297 154 R HA 0.186 4.525 4.340 -0.002 0.000 0.197 154 R C 0.664 176.831 176.300 -0.220 0.000 0.943 154 R CA 0.095 56.060 56.100 -0.225 0.000 1.038 154 R CB 0.304 30.416 30.300 -0.313 0.000 0.957 154 R HN 0.087 nan 8.270 nan 0.000 0.484 155 I N 1.843 122.297 120.570 -0.193 0.000 2.301 155 I HA 0.011 4.181 4.170 -0.002 0.000 0.292 155 I C 1.506 177.514 176.117 -0.182 0.000 1.046 155 I CA -0.098 61.063 61.300 -0.230 0.000 1.282 155 I CB 1.660 39.468 38.000 -0.320 0.000 1.409 155 I HN 0.057 nan 8.210 nan 0.000 0.484 156 T N 2.042 116.500 114.554 -0.160 0.000 3.081 156 T HA 0.185 4.534 4.350 -0.002 0.000 0.255 156 T C 0.988 175.620 174.700 -0.114 0.000 1.113 156 T CA -0.087 61.941 62.100 -0.119 0.000 1.082 156 T CB 0.128 68.936 68.868 -0.099 0.000 0.939 156 T HN 0.561 nan 8.240 nan 0.000 0.506 157 A N 1.453 124.188 122.820 -0.142 0.000 2.531 157 A HA 0.295 4.614 4.320 -0.002 0.000 0.236 157 A C 1.446 178.964 177.584 -0.110 0.000 1.062 157 A CA 0.009 51.965 52.037 -0.136 0.000 0.760 157 A CB 0.129 19.075 19.000 -0.089 0.000 0.995 157 A HN 0.498 nan 8.150 nan 0.000 0.501 158 K N 0.388 120.713 120.400 -0.125 0.000 2.243 158 K HA 0.070 4.389 4.320 -0.002 0.000 0.201 158 K C -0.276 176.379 176.600 0.091 0.000 1.051 158 K CA 1.302 57.585 56.287 -0.006 0.000 0.970 158 K CB -0.030 32.517 32.500 0.077 0.000 0.755 158 K HN 0.834 nan 8.250 nan 0.000 0.465 159 Y N -3.883 116.365 120.300 -0.086 0.000 2.750 159 Y HA 0.620 5.169 4.550 -0.001 0.000 0.335 159 Y C -0.387 175.323 175.900 -0.316 0.000 1.252 159 Y CA -1.083 56.894 58.100 -0.204 0.000 1.064 159 Y CB 0.719 38.996 38.460 -0.304 0.000 1.321 159 Y HN -0.112 nan 8.280 nan 0.000 0.451 160 G N -0.381 108.085 108.800 -0.557 0.000 2.554 160 G HA2 0.546 4.505 3.960 -0.002 0.000 0.306 160 G HA3 0.546 4.505 3.960 -0.002 0.000 0.306 160 G C -2.764 171.155 174.900 -1.635 0.000 1.320 160 G CA -1.139 43.193 45.100 -1.279 0.000 0.800 160 G HN 0.638 nan 8.290 nan 0.000 0.481 161 Y N -0.231 119.480 120.300 -0.981 0.000 2.396 161 Y HA 0.671 5.220 4.550 -0.002 0.000 0.332 161 Y C 0.494 176.177 175.900 -0.361 0.000 1.034 161 Y CA -0.600 57.184 58.100 -0.527 0.000 1.057 161 Y CB 2.212 40.439 38.460 -0.389 0.000 1.220 161 Y HN 0.819 nan 8.280 nan 0.000 0.440 162 A N 3.671 126.448 122.820 -0.072 0.000 2.354 162 A HA 0.663 4.982 4.320 -0.002 0.000 0.269 162 A C -0.488 177.160 177.584 0.108 0.000 1.109 162 A CA -0.492 51.570 52.037 0.041 0.000 0.800 162 A CB 0.273 19.312 19.000 0.065 0.000 1.045 162 A HN 0.864 nan 8.150 nan 0.000 0.489 163 L N 2.353 123.650 121.223 0.124 0.000 2.719 163 L HA 0.329 4.668 4.340 -0.002 0.000 0.236 163 L C -0.427 176.482 176.870 0.066 0.000 1.221 163 L CA 0.147 55.036 54.840 0.083 0.000 1.048 163 L CB 0.034 42.144 42.059 0.084 0.000 1.364 163 L HN 0.782 nan 8.230 nan 0.000 0.447 164 D N 0.336 120.776 120.400 0.068 0.000 3.407 164 D HA 0.150 4.789 4.640 -0.002 0.000 0.291 164 D C -0.843 175.536 176.300 0.132 0.000 1.309 164 D CA 0.140 54.240 54.000 0.166 0.000 0.747 164 D CB 0.880 41.845 40.800 0.276 0.000 1.343 164 D HN 0.137 nan 8.370 nan 0.000 0.631 165 S N 0.410 116.027 115.700 -0.138 0.000 2.564 165 S HA 0.536 5.005 4.470 -0.002 0.000 0.274 165 S C -1.097 173.242 174.600 -0.435 0.000 1.124 165 S CA -0.816 57.309 58.200 -0.126 0.000 0.869 165 S CB 1.213 64.387 63.200 -0.043 0.000 1.105 165 S HN 0.250 nan 8.310 nan 0.000 0.472 166 D N 1.634 121.932 120.400 -0.169 0.000 2.377 166 D HA 0.607 5.246 4.640 -0.002 0.000 0.245 166 D C 0.697 176.902 176.300 -0.159 0.000 1.196 166 D CA 0.688 54.604 54.000 -0.140 0.000 0.962 166 D CB 0.296 41.151 40.800 0.091 0.000 1.127 166 D HN 1.207 nan 8.370 nan 0.000 0.471 167 G N -0.523 108.198 108.800 -0.131 0.000 2.541 167 G HA2 0.002 3.961 3.960 -0.002 0.000 0.686 167 G HA3 0.002 3.961 3.960 -0.002 0.000 0.686 167 G C -0.985 173.826 174.900 -0.148 0.000 1.286 167 G CA -0.866 44.142 45.100 -0.155 0.000 0.894 167 G HN 0.580 nan 8.290 nan 0.000 0.575 168 K N -0.169 120.155 120.400 -0.127 0.000 2.144 168 K HA 0.531 4.850 4.320 -0.002 0.000 0.270 168 K C 0.860 177.394 176.600 -0.110 0.000 1.005 168 K CA -0.637 55.587 56.287 -0.105 0.000 0.932 168 K CB 1.630 34.088 32.500 -0.069 0.000 1.021 168 K HN 0.655 nan 8.250 nan 0.000 0.462 169 V N 1.784 121.633 119.914 -0.107 0.000 2.584 169 V HA 0.080 4.199 4.120 -0.002 0.000 0.303 169 V C 1.564 177.617 176.094 -0.068 0.000 1.035 169 V CA 1.763 64.006 62.300 -0.096 0.000 1.172 169 V CB -0.093 31.670 31.823 -0.099 0.000 0.896 169 V HN 1.123 nan 8.190 nan 0.000 0.486 170 G N 3.620 112.386 108.800 -0.057 0.000 2.352 170 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.204 170 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.204 170 G C 0.013 174.915 174.900 0.004 0.000 1.004 170 G CA -0.142 44.942 45.100 -0.027 0.000 0.648 170 G HN 0.650 nan 8.290 nan 0.000 0.491 171 E N 0.778 120.965 120.200 -0.022 0.000 2.290 171 E HA 0.511 4.860 4.350 -0.002 0.000 0.277 171 E C -0.189 176.427 176.600 0.027 0.000 1.035 171 E CA 0.013 56.412 56.400 -0.003 0.000 0.873 171 E CB 1.199 30.738 29.700 -0.269 0.000 1.029 171 E HN 0.425 nan 8.360 nan 0.000 0.419 172 I N 3.153 123.803 120.570 0.133 0.000 2.355 172 I HA 0.151 4.320 4.170 -0.002 0.000 0.288 172 I C -0.445 175.787 176.117 0.191 0.000 0.999 172 I CA -0.973 60.406 61.300 0.130 0.000 1.163 172 I CB 1.583 39.653 38.000 0.116 0.000 1.316 172 I HN 0.203 nan 8.210 nan 0.000 0.454 173 V N 7.241 127.263 119.914 0.181 0.000 2.356 173 V HA 0.016 4.135 4.120 -0.002 0.000 0.258 173 V C 1.071 177.358 176.094 0.320 0.000 1.065 173 V CA -0.246 62.188 62.300 0.222 0.000 0.935 173 V CB 0.980 32.917 31.823 0.190 0.000 1.061 173 V HN 0.735 nan 8.190 nan 0.000 0.484 174 V N 1.897 121.986 119.914 0.291 0.000 3.650 174 V HA 0.697 4.816 4.120 -0.002 0.000 0.271 174 V C 0.687 177.023 176.094 0.403 0.000 1.281 174 V CA 0.719 63.258 62.300 0.397 0.000 1.120 174 V CB -0.059 31.929 31.823 0.275 0.000 0.856 174 V HN 0.801 nan 8.190 nan 0.000 0.443 175 A N -0.350 122.512 122.820 0.071 0.000 2.574 175 A HA 0.975 5.294 4.320 -0.002 0.000 0.297 175 A C -0.663 176.541 177.584 -0.634 0.000 1.062 175 A CA -0.012 51.791 52.037 -0.389 0.000 0.686 175 A CB 1.674 20.562 19.000 -0.185 0.000 1.285 175 A HN 1.640 nan 8.150 nan 0.000 0.403 176 A N 2.036 124.251 122.820 -1.009 0.000 2.574 176 A HA 0.955 5.274 4.320 -0.002 0.000 0.297 176 A C -3.299 174.065 177.584 -0.367 0.000 1.062 176 A CA -1.438 50.248 52.037 -0.584 0.000 0.686 176 A CB 1.815 20.494 19.000 -0.535 0.000 1.285 176 A HN 0.588 nan 8.150 nan 0.000 0.403 177 P HA 0.351 nan 4.420 nan 0.000 0.281 177 P C -0.087 177.269 177.300 0.093 0.000 1.264 177 P CA -0.093 62.988 63.100 -0.033 0.000 0.824 177 P CB 1.256 32.956 31.700 0.002 0.000 1.092 178 T N 0.386 114.965 114.554 0.042 0.000 2.869 178 T HA 0.128 4.477 4.350 -0.002 0.000 0.295 178 T C -0.322 174.321 174.700 -0.096 0.000 0.987 178 T CA -0.215 61.895 62.100 0.017 0.000 1.109 178 T CB -0.190 68.672 68.868 -0.009 0.000 0.932 178 T HN 0.378 nan 8.240 nan 0.000 0.518 179 Q N 2.930 122.516 119.800 -0.357 0.000 2.316 179 Q HA 0.636 4.975 4.340 -0.002 0.000 0.264 179 Q C -1.429 174.388 176.000 -0.305 0.000 0.987 179 Q CA -0.957 54.639 55.803 -0.345 0.000 0.852 179 Q CB 1.484 29.930 28.738 -0.487 0.000 1.287 179 Q HN 0.788 nan 8.270 nan 0.000 0.448 180 A N 4.531 127.259 122.820 -0.154 0.000 2.303 180 A HA 0.516 4.835 4.320 -0.002 0.000 0.320 180 A C -0.905 176.644 177.584 -0.060 0.000 1.192 180 A CA -0.783 51.193 52.037 -0.101 0.000 0.821 180 A CB 0.933 19.899 19.000 -0.056 0.000 1.188 180 A HN 0.604 nan 8.150 nan 0.000 0.492 181 K N 1.595 121.966 120.400 -0.048 0.000 2.234 181 K HA 0.446 4.765 4.320 -0.002 0.000 0.282 181 K C -0.811 175.803 176.600 0.023 0.000 1.039 181 K CA -0.225 56.061 56.287 -0.001 0.000 0.928 181 K CB 1.547 34.048 32.500 0.001 0.000 1.039 181 K HN 0.382 nan 8.250 nan 0.000 0.470 182 V N 4.318 124.264 119.914 0.052 0.000 2.376 182 V HA 0.217 4.336 4.120 -0.002 0.000 0.287 182 V C -0.562 175.560 176.094 0.047 0.000 1.015 182 V CA -1.079 61.251 62.300 0.050 0.000 0.834 182 V CB 1.234 33.103 31.823 0.076 0.000 1.001 182 V HN 0.581 nan 8.190 nan 0.000 0.428 183 N N 3.828 122.536 118.700 0.013 0.000 2.424 183 N HA 0.755 5.494 4.740 -0.002 0.000 0.271 183 N C -0.327 175.056 175.510 -0.212 0.000 0.985 183 N CA -0.160 52.867 53.050 -0.038 0.000 0.921 183 N CB 2.243 40.787 38.487 0.095 0.000 1.149 183 N HN 0.807 nan 8.380 nan 0.000 0.492 184 A N 2.485 125.052 122.820 -0.421 0.000 2.355 184 A HA 0.726 5.045 4.320 -0.002 0.000 0.317 184 A C -0.435 176.805 177.584 -0.574 0.000 1.094 184 A CA -0.648 51.038 52.037 -0.585 0.000 0.764 184 A CB 0.648 18.979 19.000 -1.114 0.000 1.230 184 A HN 0.639 nan 8.150 nan 0.000 0.448 185 I N 3.741 124.041 120.570 -0.451 0.000 2.355 185 I HA 0.293 4.462 4.170 -0.002 0.000 0.288 185 I C -0.799 175.072 176.117 -0.410 0.000 0.999 185 I CA -0.503 60.534 61.300 -0.438 0.000 1.163 185 I CB 1.297 39.137 38.000 -0.266 0.000 1.316 185 I HN 0.385 nan 8.210 nan 0.000 0.454 186 I N 6.561 126.856 120.570 -0.459 0.000 2.336 186 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 186 I C 0.256 176.241 176.117 -0.221 0.000 0.991 186 I CA -0.497 60.614 61.300 -0.315 0.000 1.227 186 I CB 0.973 38.797 38.000 -0.293 0.000 1.366 186 I HN 0.532 nan 8.210 nan 0.000 0.466 187 R N 3.939 124.384 120.500 -0.092 0.000 2.514 187 R HA 0.740 5.079 4.340 -0.002 0.000 0.301 187 R C 0.288 176.601 176.300 0.022 0.000 0.962 187 R CA -0.616 55.484 56.100 -0.000 0.000 0.882 187 R CB 2.351 32.696 30.300 0.075 0.000 1.143 187 R HN 0.826 nan 8.270 nan 0.000 0.452 188 G N 0.290 109.109 108.800 0.031 0.000 3.212 188 G HA2 0.401 4.360 3.960 -0.002 0.000 0.188 188 G HA3 0.401 4.360 3.960 -0.002 0.000 0.188 188 G C -1.338 173.584 174.900 0.038 0.000 1.254 188 G CA -0.359 44.761 45.100 0.033 0.000 0.957 188 G HN 0.265 nan 8.290 nan 0.000 0.596 189 K N -0.282 120.138 120.400 0.033 0.000 2.541 189 K HA 0.613 4.932 4.320 -0.002 0.000 0.250 189 K C -0.286 176.331 176.600 0.030 0.000 0.950 189 K CA -0.384 55.922 56.287 0.030 0.000 0.805 189 K CB 0.892 33.408 32.500 0.027 0.000 1.166 189 K HN 0.832 nan 8.250 nan 0.000 0.430 190 T N 2.190 116.761 114.554 0.028 0.000 2.856 190 T HA 0.641 4.990 4.350 -0.002 0.000 0.306 190 T C -0.135 174.584 174.700 0.031 0.000 1.062 190 T CA 0.670 62.785 62.100 0.026 0.000 1.083 190 T CB 0.484 69.365 68.868 0.021 0.000 0.984 190 T HN 1.142 nan 8.240 nan 0.000 0.542 191 A N 2.368 125.209 122.820 0.034 0.000 2.544 191 A HA 0.443 4.762 4.320 -0.002 0.000 0.291 191 A C -1.217 176.412 177.584 0.075 0.000 1.055 191 A CA -0.711 51.360 52.037 0.057 0.000 0.651 191 A CB 0.631 19.664 19.000 0.055 0.000 1.296 191 A HN 0.918 nan 8.150 nan 0.000 0.431 192 H N 1.518 120.594 119.070 0.011 0.000 2.800 192 H HA 0.498 5.053 4.556 -0.002 0.000 0.291 192 H C 1.265 176.599 175.328 0.011 0.000 1.076 192 H CA 0.578 56.633 56.048 0.010 0.000 1.452 192 H CB 1.501 31.268 29.762 0.008 0.000 1.461 192 H HN 0.826 nan 8.280 nan 0.000 0.488 193 A N 4.092 126.929 122.820 0.028 0.000 1.978 193 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 193 A C 2.321 180.010 177.584 0.175 0.000 1.170 193 A CA 1.570 53.649 52.037 0.070 0.000 0.636 193 A CB -0.625 18.364 19.000 -0.019 0.000 0.810 193 A HN 0.791 nan 8.150 nan 0.000 0.448 194 G N -1.486 107.552 108.800 0.398 0.000 2.603 194 G HA2 0.174 4.133 3.960 -0.002 0.000 0.214 194 G HA3 0.174 4.133 3.960 -0.002 0.000 0.214 194 G C 1.312 176.277 174.900 0.109 0.000 1.140 194 G CA 1.007 46.265 45.100 0.262 0.000 0.800 194 G HN 0.299 nan 8.290 nan 0.000 0.533 195 V N 0.415 120.374 119.914 0.075 0.000 2.398 195 V HA 0.452 4.571 4.120 -0.002 0.000 0.236 195 V C 1.554 177.653 176.094 0.008 0.000 1.054 195 V CA 1.545 63.805 62.300 -0.068 0.000 1.060 195 V CB 0.007 31.709 31.823 -0.203 0.000 0.707 195 V HN 0.335 nan 8.190 nan 0.000 0.480 196 A N 0.363 123.211 122.820 0.046 0.000 3.317 196 A HA 0.510 4.829 4.320 -0.002 0.000 0.307 196 A C -1.578 176.037 177.584 0.052 0.000 1.003 196 A CA -0.764 51.295 52.037 0.038 0.000 0.882 196 A CB 0.250 19.264 19.000 0.024 0.000 1.136 196 A HN 0.343 nan 8.150 nan 0.000 0.488 197 P HA -0.226 nan 4.420 nan 0.000 0.219 197 P C 1.152 178.474 177.300 0.036 0.000 1.146 197 P CA 1.482 64.612 63.100 0.050 0.000 0.808 197 P CB 0.221 31.949 31.700 0.046 0.000 0.779 198 E N 1.595 121.813 120.200 0.030 0.000 2.333 198 E HA -0.176 4.173 4.350 -0.002 0.000 0.198 198 E C 1.262 177.875 176.600 0.023 0.000 1.007 198 E CA 1.114 57.528 56.400 0.024 0.000 0.845 198 E CB -0.656 29.055 29.700 0.019 0.000 0.766 198 E HN 0.322 nan 8.360 nan 0.000 0.507 199 K N 0.682 121.097 120.400 0.026 0.000 2.426 199 K HA 0.181 4.500 4.320 -0.002 0.000 0.193 199 K C 0.951 177.567 176.600 0.026 0.000 1.028 199 K CA 0.477 56.779 56.287 0.024 0.000 1.047 199 K CB 0.695 33.209 32.500 0.023 0.000 0.821 199 K HN 0.150 nan 8.250 nan 0.000 0.513 200 G N 0.293 109.111 108.800 0.029 0.000 2.820 200 G HA2 0.521 4.480 3.960 -0.002 0.000 0.291 200 G HA3 0.521 4.480 3.960 -0.002 0.000 0.291 200 G C -1.491 173.426 174.900 0.028 0.000 1.323 200 G CA -0.433 44.684 45.100 0.030 0.000 1.055 200 G HN -0.038 nan 8.290 nan 0.000 0.520 201 V N -0.398 119.533 119.914 0.029 0.000 2.655 201 V HA 0.609 4.728 4.120 -0.002 0.000 0.301 201 V C -0.306 175.806 176.094 0.031 0.000 1.082 201 V CA -0.698 61.619 62.300 0.029 0.000 0.899 201 V CB 1.667 33.507 31.823 0.028 0.000 1.014 201 V HN 0.921 nan 8.190 nan 0.000 0.429 202 S N 5.302 121.022 115.700 0.033 0.000 2.455 202 S HA 0.509 4.978 4.470 -0.002 0.000 0.278 202 S C 1.395 176.019 174.600 0.039 0.000 1.216 202 S CA 0.220 58.443 58.200 0.038 0.000 1.055 202 S CB 1.288 64.513 63.200 0.041 0.000 0.939 202 S HN 1.470 nan 8.310 nan 0.000 0.494 203 A N 5.779 128.619 122.820 0.032 0.000 2.019 203 A HA 0.009 4.328 4.320 -0.002 0.000 0.219 203 A C 1.792 179.398 177.584 0.036 0.000 1.164 203 A CA 1.097 53.139 52.037 0.007 0.000 0.644 203 A CB -0.512 18.469 19.000 -0.032 0.000 0.805 203 A HN 0.911 nan 8.150 nan 0.000 0.449 204 I N -0.814 119.814 120.570 0.097 0.000 2.233 204 I HA -0.173 3.996 4.170 -0.002 0.000 0.243 204 I C 2.523 178.755 176.117 0.192 0.000 1.093 204 I CA 1.619 63.049 61.300 0.217 0.000 1.380 204 I CB -0.607 37.505 38.000 0.187 0.000 1.067 204 I HN 0.223 nan 8.210 nan 0.000 0.413 205 T N 1.347 115.966 114.554 0.108 0.000 2.746 205 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 205 T C 1.924 176.674 174.700 0.084 0.000 1.039 205 T CA 1.363 63.513 62.100 0.083 0.000 1.142 205 T CB -0.274 68.626 68.868 0.052 0.000 0.866 205 T HN 0.211 nan 8.240 nan 0.000 0.444 206 I N 1.411 122.023 120.570 0.070 0.000 2.142 206 I HA -0.205 3.964 4.170 -0.002 0.000 0.240 206 I C 2.986 179.159 176.117 0.094 0.000 1.078 206 I CA 1.271 62.607 61.300 0.060 0.000 1.343 206 I CB -0.569 37.451 38.000 0.034 0.000 1.046 206 I HN 0.194 nan 8.210 nan 0.000 0.405 207 A N 0.722 123.604 122.820 0.103 0.000 1.917 207 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 207 A C 2.516 180.259 177.584 0.265 0.000 1.182 207 A CA 2.175 54.300 52.037 0.146 0.000 0.633 207 A CB -0.940 17.960 19.000 -0.166 0.000 0.819 207 A HN 0.478 nan 8.150 nan 0.000 0.448 208 A N -0.464 122.527 122.820 0.284 0.000 1.902 208 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 208 A C 2.127 179.769 177.584 0.098 0.000 1.181 208 A CA 1.803 53.965 52.037 0.209 0.000 0.623 208 A CB -0.416 18.664 19.000 0.133 0.000 0.818 208 A HN 0.543 nan 8.150 nan 0.000 0.443 209 K N -0.342 120.099 120.400 0.068 0.000 2.097 209 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 209 K C 2.318 178.908 176.600 -0.016 0.000 1.050 209 K CA 0.991 57.291 56.287 0.022 0.000 0.938 209 K CB -0.297 32.214 32.500 0.019 0.000 0.718 209 K HN 0.445 nan 8.250 nan 0.000 0.442 210 A N 1.590 124.395 122.820 -0.024 0.000 1.858 210 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 210 A C 2.117 179.559 177.584 -0.237 0.000 1.190 210 A CA 1.350 53.293 52.037 -0.157 0.000 0.617 210 A CB -0.640 18.247 19.000 -0.187 0.000 0.827 210 A HN 0.173 nan 8.150 nan 0.000 0.443 211 I N -0.139 120.345 120.570 -0.143 0.000 2.264 211 I HA -0.294 3.875 4.170 -0.002 0.000 0.248 211 I C 2.792 178.871 176.117 -0.064 0.000 1.111 211 I CA 1.074 62.316 61.300 -0.098 0.000 1.382 211 I CB -0.241 37.808 38.000 0.081 0.000 1.060 211 I HN 0.369 nan 8.210 nan 0.000 0.418 212 A N 1.035 123.835 122.820 -0.033 0.000 2.172 212 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 212 A C 1.186 178.743 177.584 -0.046 0.000 1.154 212 A CA 0.817 52.838 52.037 -0.027 0.000 0.701 212 A CB -0.479 18.515 19.000 -0.011 0.000 0.789 212 A HN 0.517 nan 8.150 nan 0.000 0.465 216 L N 0.873 122.084 121.223 -0.019 0.000 2.409 216 L HA 0.830 5.169 4.340 -0.002 0.000 0.255 216 L C 0.843 177.714 176.870 0.001 0.000 1.027 216 L CA 0.036 54.873 54.840 -0.006 0.000 0.834 216 L CB 2.101 44.159 42.059 -0.001 0.000 1.426 216 L HN 0.847 nan 8.230 nan 0.000 0.411 217 G N 1.297 110.103 108.800 0.009 0.000 2.498 217 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.251 217 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.251 217 G C -0.543 174.361 174.900 0.007 0.000 1.170 217 G CA 0.164 45.270 45.100 0.010 0.000 0.944 217 G HN 0.739 nan 8.290 nan 0.000 0.567 218 R N 1.051 121.553 120.500 0.005 0.000 2.242 218 R HA 0.627 4.966 4.340 -0.002 0.000 0.334 218 R C 1.273 177.572 176.300 -0.003 0.000 1.071 218 R CA 0.488 56.589 56.100 0.002 0.000 0.922 218 R CB -0.163 30.138 30.300 0.002 0.000 1.023 218 R HN 0.486 nan 8.270 nan 0.000 0.458 219 I N 2.071 122.639 120.570 -0.005 0.000 2.385 219 I HA 0.058 4.227 4.170 -0.002 0.000 0.244 219 I C 0.367 176.479 176.117 -0.009 0.000 1.089 219 I CA 0.898 62.193 61.300 -0.008 0.000 1.410 219 I CB -0.074 37.920 38.000 -0.010 0.000 1.117 219 I HN 0.729 nan 8.210 nan 0.000 0.429 220 D N -1.719 118.675 120.400 -0.010 0.000 2.798 220 D HA 0.093 4.732 4.640 -0.002 0.000 0.308 220 D C 0.711 177.005 176.300 -0.011 0.000 1.187 220 D CA 0.051 54.044 54.000 -0.011 0.000 1.033 220 D CB 0.382 41.174 40.800 -0.012 0.000 1.445 220 D HN -0.057 nan 8.370 nan 0.000 0.550 221 S N -1.161 114.532 115.700 -0.012 0.000 2.442 221 S HA -0.143 4.326 4.470 -0.002 0.000 0.236 221 S C 0.846 175.435 174.600 -0.017 0.000 1.007 221 S CA 1.074 59.266 58.200 -0.013 0.000 0.965 221 S CB -0.557 62.635 63.200 -0.014 0.000 0.773 221 S HN 0.578 nan 8.310 nan 0.000 0.504 222 E N 0.244 120.432 120.200 -0.020 0.000 2.526 222 E HA 0.182 4.531 4.350 -0.002 0.000 0.208 222 E C -0.584 176.001 176.600 -0.025 0.000 0.997 222 E CA 0.038 56.421 56.400 -0.028 0.000 0.961 222 E CB 1.011 30.691 29.700 -0.033 0.000 1.030 222 E HN 0.379 nan 8.360 nan 0.000 0.483 223 T N 0.966 115.509 114.554 -0.017 0.000 2.886 223 T HA 0.390 4.739 4.350 -0.002 0.000 0.292 223 T C -0.276 174.419 174.700 -0.007 0.000 1.012 223 T CA -0.774 61.317 62.100 -0.014 0.000 0.982 223 T CB 1.955 70.814 68.868 -0.015 0.000 1.018 223 T HN 0.063 nan 8.240 nan 0.000 0.451 224 T N -0.738 113.814 114.554 -0.003 0.000 2.887 224 T HA 0.935 5.284 4.350 -0.002 0.000 0.292 224 T C -1.101 173.602 174.700 0.007 0.000 1.087 224 T CA -1.028 61.074 62.100 0.004 0.000 1.009 224 T CB 2.063 70.938 68.868 0.011 0.000 1.203 224 T HN 0.997 nan 8.240 nan 0.000 0.518 225 A N 1.026 123.854 122.820 0.012 0.000 2.604 225 A HA 0.836 5.155 4.320 -0.002 0.000 0.295 225 A C -1.303 176.299 177.584 0.029 0.000 1.067 225 A CA -0.883 51.165 52.037 0.019 0.000 0.683 225 A CB 1.593 20.600 19.000 0.011 0.000 1.281 225 A HN 1.104 nan 8.150 nan 0.000 0.407 226 N N 0.128 118.856 118.700 0.045 0.000 2.504 226 N HA 0.530 5.269 4.740 -0.002 0.000 0.268 226 N C -1.663 173.898 175.510 0.085 0.000 1.184 226 N CA -0.552 52.533 53.050 0.058 0.000 0.875 226 N CB 1.187 39.707 38.487 0.056 0.000 1.630 226 N HN 0.454 nan 8.380 nan 0.000 0.486 227 I N 2.708 123.338 120.570 0.101 0.000 2.297 227 I HA 0.297 4.466 4.170 -0.002 0.000 0.291 227 I C 1.580 177.779 176.117 0.137 0.000 1.033 227 I CA -0.127 61.257 61.300 0.139 0.000 1.253 227 I CB 0.302 38.407 38.000 0.176 0.000 1.396 227 I HN 0.866 nan 8.210 nan 0.000 0.476 228 G N 6.733 115.623 108.800 0.151 0.000 2.396 228 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.214 228 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.214 228 G C 0.826 175.831 174.900 0.174 0.000 1.166 228 G CA 0.131 45.318 45.100 0.146 0.000 0.793 228 G HN 0.525 nan 8.290 nan 0.000 0.533 229 R N -1.585 119.052 120.500 0.228 0.000 2.626 229 R HA 0.528 4.867 4.340 -0.002 0.000 0.274 229 R C -2.371 174.061 176.300 0.220 0.000 1.031 229 R CA -0.837 55.409 56.100 0.244 0.000 0.898 229 R CB 1.642 32.150 30.300 0.346 0.000 1.222 229 R HN 0.005 nan 8.270 nan 0.000 0.455 230 F N 3.161 123.129 119.950 0.030 0.000 2.579 230 F HA 0.453 4.979 4.527 -0.002 0.000 0.325 230 F C -1.440 174.351 175.800 -0.015 0.000 1.162 230 F CA -0.710 57.277 58.000 -0.021 0.000 0.946 230 F CB 1.679 40.681 39.000 0.005 0.000 1.211 230 F HN 0.612 nan 8.300 nan 0.000 0.447 231 E N 4.194 124.566 120.200 0.286 0.000 2.290 231 E HA 0.684 5.033 4.350 -0.002 0.000 0.274 231 E C -1.311 175.378 176.600 0.148 0.000 0.889 231 E CA -0.828 55.708 56.400 0.227 0.000 0.760 231 E CB 2.028 31.806 29.700 0.131 0.000 1.206 231 E HN 0.974 nan 8.360 nan 0.000 0.419 232 G N 1.674 110.590 108.800 0.193 0.000 2.596 232 G HA2 0.579 4.538 3.960 -0.002 0.000 0.296 232 G HA3 0.579 4.538 3.960 -0.002 0.000 0.296 232 G C -0.331 174.647 174.900 0.130 0.000 1.513 232 G CA 0.083 45.272 45.100 0.148 0.000 0.851 232 G HN 0.909 nan 8.290 nan 0.000 0.548 233 G N -0.849 108.014 108.800 0.104 0.000 2.663 233 G HA2 0.420 4.379 3.960 -0.002 0.000 0.686 233 G HA3 0.420 4.379 3.960 -0.002 0.000 0.686 233 G C 0.473 175.401 174.900 0.046 0.000 1.246 233 G CA 0.564 45.705 45.100 0.069 0.000 0.795 233 G HN 2.114 nan 8.290 nan 0.000 0.627 234 T N -2.317 112.252 114.554 0.026 0.000 3.272 234 T HA 0.446 4.795 4.350 -0.002 0.000 0.247 234 T C 0.784 175.485 174.700 0.002 0.000 0.990 234 T CA 1.072 63.180 62.100 0.013 0.000 1.213 234 T CB 0.410 69.281 68.868 0.004 0.000 1.124 234 T HN 0.787 nan 8.240 nan 0.000 0.401 235 Q N 1.205 120.999 119.800 -0.010 0.000 2.345 235 Q HA 0.459 4.798 4.340 -0.002 0.000 0.268 235 Q C 0.879 176.859 176.000 -0.033 0.000 1.054 235 Q CA -0.130 55.658 55.803 -0.024 0.000 0.835 235 Q CB 2.092 30.807 28.738 -0.038 0.000 1.339 235 Q HN 0.507 nan 8.270 nan 0.000 0.447 236 T N -1.803 112.731 114.554 -0.033 0.000 2.929 236 T HA -0.144 4.205 4.350 -0.002 0.000 0.271 236 T C 1.039 175.702 174.700 -0.062 0.000 1.085 236 T CA 1.627 63.707 62.100 -0.033 0.000 1.125 236 T CB -0.190 68.665 68.868 -0.021 0.000 0.874 236 T HN 0.666 nan 8.240 nan 0.000 0.494 237 N N 1.027 119.660 118.700 -0.110 0.000 2.383 237 N HA 0.154 4.893 4.740 -0.002 0.000 0.192 237 N C 0.048 175.377 175.510 -0.301 0.000 1.141 237 N CA -0.223 52.686 53.050 -0.234 0.000 0.851 237 N CB -0.396 37.899 38.487 -0.320 0.000 0.976 237 N HN 0.510 nan 8.380 nan 0.000 0.465 238 I N 0.816 121.295 120.570 -0.152 0.000 2.378 238 I HA 0.240 4.409 4.170 -0.002 0.000 0.291 238 I C -0.402 175.689 176.117 -0.043 0.000 0.992 238 I CA -1.319 59.920 61.300 -0.100 0.000 1.154 238 I CB 2.409 40.372 38.000 -0.062 0.000 1.315 238 I HN -0.262 nan 8.210 nan 0.000 0.448 239 V N 5.667 125.570 119.914 -0.019 0.000 2.446 239 V HA -0.045 4.074 4.120 -0.002 0.000 0.276 239 V C 0.499 176.604 176.094 0.018 0.000 1.030 239 V CA -0.326 61.979 62.300 0.008 0.000 1.033 239 V CB 0.873 32.708 31.823 0.021 0.000 0.993 239 V HN 0.867 nan 8.190 nan 0.000 0.477 240 C N 6.403 125.720 119.300 0.028 0.000 2.648 240 C HA 0.186 4.645 4.460 -0.002 0.000 0.415 240 C C 1.311 176.331 174.990 0.049 0.000 1.366 240 C CA 0.020 59.064 59.018 0.043 0.000 1.756 240 C CB -0.690 27.085 27.740 0.058 0.000 2.549 240 C HN 1.012 nan 8.230 nan 0.000 0.597 241 D N 3.159 123.596 120.400 0.063 0.000 2.440 241 D HA 0.142 4.781 4.640 -0.002 0.000 0.216 241 D C 0.138 176.507 176.300 0.114 0.000 1.150 241 D CA 0.289 54.329 54.000 0.068 0.000 0.832 241 D CB -0.320 40.513 40.800 0.056 0.000 0.992 241 D HN 0.789 nan 8.370 nan 0.000 0.502 242 H N -0.440 118.618 119.070 -0.021 0.000 3.128 242 H HA 0.440 4.995 4.556 -0.001 0.000 0.336 242 H C -2.148 173.139 175.328 -0.068 0.000 1.026 242 H CA -0.458 55.562 56.048 -0.047 0.000 1.376 242 H CB 1.737 31.477 29.762 -0.038 0.000 1.882 242 H HN -0.165 nan 8.280 nan 0.000 0.479 243 V N 4.592 124.194 119.914 -0.521 0.000 2.709 243 V HA 0.190 4.309 4.120 -0.002 0.000 0.308 243 V C -0.350 175.337 176.094 -0.679 0.000 1.062 243 V CA -0.741 61.281 62.300 -0.463 0.000 0.901 243 V CB 2.134 33.702 31.823 -0.425 0.000 1.003 243 V HN 0.704 nan 8.190 nan 0.000 0.425 244 Q N 3.652 123.132 119.800 -0.533 0.000 2.293 244 Q HA 0.716 5.055 4.340 -0.002 0.000 0.261 244 Q C -1.431 174.172 176.000 -0.660 0.000 0.960 244 Q CA -0.021 55.428 55.803 -0.590 0.000 0.882 244 Q CB 1.608 30.077 28.738 -0.448 0.000 1.275 244 Q HN 0.698 nan 8.270 nan 0.000 0.445 245 I N 4.001 124.117 120.570 -0.756 0.000 2.545 245 I HA 0.458 4.627 4.170 -0.002 0.000 0.292 245 I C -1.186 174.570 176.117 -0.601 0.000 1.040 245 I CA -0.851 60.090 61.300 -0.598 0.000 1.068 245 I CB 1.390 39.073 38.000 -0.529 0.000 1.251 245 I HN 0.571 nan 8.210 nan 0.000 0.424 246 F N 4.824 124.737 119.950 -0.061 0.000 2.499 246 F HA 0.775 5.301 4.527 -0.001 0.000 0.333 246 F C 0.300 176.107 175.800 0.012 0.000 1.138 246 F CA -0.521 57.461 58.000 -0.029 0.000 0.945 246 F CB 1.753 40.748 39.000 -0.007 0.000 1.181 246 F HN 0.423 nan 8.300 nan 0.000 0.435 247 A N 3.013 125.946 122.820 0.188 0.000 2.524 247 A HA 0.963 5.282 4.320 -0.002 0.000 0.286 247 A C -1.105 176.543 177.584 0.106 0.000 1.203 247 A CA -0.694 51.429 52.037 0.143 0.000 0.736 247 A CB 2.171 21.264 19.000 0.154 0.000 1.322 247 A HN 0.746 nan 8.150 nan 0.000 0.424 248 E N -1.147 119.101 120.200 0.079 0.000 2.430 248 E HA 0.741 5.090 4.350 -0.002 0.000 0.279 248 E C -0.927 175.692 176.600 0.031 0.000 1.003 248 E CA -0.897 55.529 56.400 0.043 0.000 0.801 248 E CB 1.961 31.680 29.700 0.031 0.000 1.313 248 E HN 1.401 nan 8.360 nan 0.000 0.459 249 A N 1.432 124.256 122.820 0.007 0.000 2.449 249 A HA 0.785 5.104 4.320 -0.002 0.000 0.302 249 A C -1.032 176.541 177.584 -0.018 0.000 1.048 249 A CA -0.799 51.237 52.037 -0.001 0.000 0.708 249 A CB 1.519 20.517 19.000 -0.002 0.000 1.274 249 A HN 0.558 nan 8.150 nan 0.000 0.410 250 R N 0.465 120.958 120.500 -0.011 0.000 2.686 250 R HA 0.804 5.143 4.340 -0.002 0.000 0.283 250 R C -0.972 175.319 176.300 -0.015 0.000 0.978 250 R CA -0.465 55.627 56.100 -0.014 0.000 0.897 250 R CB 2.367 32.671 30.300 0.007 0.000 1.192 250 R HN 0.751 nan 8.270 nan 0.000 0.457 251 S N 1.459 117.146 115.700 -0.021 0.000 2.547 251 S HA 0.291 4.760 4.470 -0.002 0.000 0.270 251 S C 0.360 174.935 174.600 -0.041 0.000 1.150 251 S CA -0.711 57.472 58.200 -0.028 0.000 0.850 251 S CB 1.272 64.457 63.200 -0.026 0.000 1.118 251 S HN 0.628 nan 8.310 nan 0.000 0.461 252 L N 2.044 123.233 121.223 -0.057 0.000 2.291 252 L HA 0.173 4.512 4.340 -0.002 0.000 0.214 252 L C 0.001 176.829 176.870 -0.069 0.000 1.120 252 L CA 0.780 55.568 54.840 -0.087 0.000 0.799 252 L CB -0.174 41.827 42.059 -0.098 0.000 0.925 252 L HN 0.502 nan 8.230 nan 0.000 0.446 253 I N -0.152 120.390 120.570 -0.047 0.000 2.362 253 I HA 0.173 4.342 4.170 -0.002 0.000 0.289 253 I C 0.702 176.804 176.117 -0.025 0.000 0.994 253 I CA -0.459 60.819 61.300 -0.036 0.000 1.158 253 I CB 1.110 39.092 38.000 -0.031 0.000 1.315 253 I HN -0.031 nan 8.210 nan 0.000 0.451 254 N N 4.053 122.742 118.700 -0.018 0.000 2.037 254 N HA -0.223 4.516 4.740 -0.002 0.000 0.196 254 N C 1.280 176.782 175.510 -0.012 0.000 1.034 254 N CA 1.763 54.806 53.050 -0.012 0.000 0.861 254 N CB 0.142 38.627 38.487 -0.003 0.000 1.039 254 N HN 0.533 nan 8.380 nan 0.000 0.427 255 E N 0.883 121.076 120.200 -0.012 0.000 2.153 255 E HA -0.006 4.343 4.350 -0.002 0.000 0.194 255 E C 0.657 177.249 176.600 -0.012 0.000 0.988 255 E CA 0.900 57.294 56.400 -0.010 0.000 0.811 255 E CB 0.047 29.741 29.700 -0.009 0.000 0.746 255 E HN 0.391 nan 8.360 nan 0.000 0.466 259 A N 1.292 124.106 122.820 -0.010 0.000 1.902 259 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 259 A C 2.127 179.703 177.584 -0.013 0.000 1.181 259 A CA 2.155 54.185 52.037 -0.011 0.000 0.623 259 A CB -0.402 18.591 19.000 -0.012 0.000 0.818 259 A HN 0.152 nan 8.150 nan 0.000 0.443 260 Q N 0.296 120.088 119.800 -0.013 0.000 2.050 260 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 260 Q C 2.017 178.011 176.000 -0.010 0.000 0.980 260 Q CA 2.598 58.393 55.803 -0.014 0.000 0.840 260 Q CB -0.783 27.947 28.738 -0.012 0.000 0.898 260 Q HN 0.693 nan 8.270 nan 0.000 0.424 261 V N -1.098 118.814 119.914 -0.003 0.000 2.427 261 V HA -0.064 4.055 4.120 -0.002 0.000 0.248 261 V C 2.107 178.207 176.094 0.009 0.000 1.051 261 V CA 1.898 64.203 62.300 0.009 0.000 1.048 261 V CB -1.395 30.435 31.823 0.010 0.000 0.666 261 V HN 0.366 nan 8.190 nan 0.000 0.456 262 A N 0.754 123.574 122.820 0.000 0.000 1.908 262 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 262 A C 1.676 179.255 177.584 -0.009 0.000 1.181 262 A CA 1.556 53.593 52.037 -0.001 0.000 0.627 262 A CB -0.498 18.499 19.000 -0.004 0.000 0.818 262 A HN 0.723 nan 8.150 nan 0.000 0.445 266 E N 1.485 121.690 120.200 0.007 0.000 2.072 266 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 266 E C 1.538 178.115 176.600 -0.038 0.000 0.985 266 E CA 1.466 57.859 56.400 -0.011 0.000 0.801 266 E CB 0.050 29.738 29.700 -0.020 0.000 0.750 266 E HN 0.429 nan 8.360 nan 0.000 0.452 267 A N 0.439 123.194 122.820 -0.107 0.000 1.883 267 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 267 A C 2.062 179.551 177.584 -0.158 0.000 1.186 267 A CA 1.452 53.378 52.037 -0.185 0.000 0.624 267 A CB -0.916 17.889 19.000 -0.326 0.000 0.822 267 A HN 0.252 nan 8.150 nan 0.000 0.444 268 F N 0.173 120.083 119.950 -0.067 0.000 2.075 268 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 268 F C 2.509 178.245 175.800 -0.107 0.000 1.113 268 F CA 1.739 59.682 58.000 -0.095 0.000 1.218 268 F CB -0.790 38.138 39.000 -0.121 0.000 0.984 268 F HN 0.312 nan 8.300 nan 0.000 0.472 269 E N -0.683 119.575 120.200 0.097 0.000 2.051 269 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 269 E C 2.149 178.748 176.600 -0.001 0.000 0.991 269 E CA 1.840 58.237 56.400 -0.005 0.000 0.799 269 E CB -0.424 29.267 29.700 -0.016 0.000 0.748 269 E HN 0.296 nan 8.360 nan 0.000 0.449 270 T N 0.478 115.034 114.554 0.003 0.000 2.737 270 T HA -0.116 4.233 4.350 -0.002 0.000 0.265 270 T C 2.040 176.742 174.700 0.002 0.000 1.038 270 T CA 1.626 63.726 62.100 -0.000 0.000 1.144 270 T CB -0.387 68.475 68.868 -0.009 0.000 0.866 270 T HN 0.165 nan 8.240 nan 0.000 0.434 271 T N 2.047 116.601 114.554 -0.000 0.000 2.746 271 T HA -0.045 4.304 4.350 -0.002 0.000 0.267 271 T C 2.376 177.085 174.700 0.016 0.000 1.039 271 T CA 1.186 63.289 62.100 0.004 0.000 1.142 271 T CB -0.515 68.354 68.868 0.000 0.000 0.866 271 T HN 0.426 nan 8.240 nan 0.000 0.444 272 A N 1.365 124.196 122.820 0.018 0.000 1.873 272 A HA -0.116 4.203 4.320 -0.002 0.000 0.215 272 A C 2.382 179.979 177.584 0.023 0.000 1.186 272 A CA 2.042 54.087 52.037 0.012 0.000 0.616 272 A CB -0.769 18.217 19.000 -0.023 0.000 0.823 272 A HN 0.369 nan 8.150 nan 0.000 0.442 273 K N 0.278 120.692 120.400 0.023 0.000 2.057 273 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 273 K C 0.960 177.576 176.600 0.027 0.000 1.049 273 K CA 1.506 57.815 56.287 0.036 0.000 0.931 273 K CB -0.537 31.984 32.500 0.035 0.000 0.714 273 K HN 0.808 nan 8.250 nan 0.000 0.440 277 G N -0.548 108.280 108.800 0.047 0.000 3.119 277 G HA2 0.634 4.593 3.960 -0.002 0.000 0.206 277 G HA3 0.634 4.593 3.960 -0.002 0.000 0.206 277 G C -1.119 173.850 174.900 0.114 0.000 1.313 277 G CA -0.777 44.361 45.100 0.063 0.000 1.010 277 G HN 0.535 nan 8.290 nan 0.000 0.578 278 H N -1.763 117.299 119.070 -0.014 0.000 2.996 278 H HA 0.662 5.217 4.556 -0.002 0.000 0.368 278 H C -0.943 174.359 175.328 -0.044 0.000 1.185 278 H CA -0.082 55.954 56.048 -0.020 0.000 1.160 278 H CB 1.842 31.592 29.762 -0.019 0.000 1.820 278 H HN 0.709 nan 8.280 nan 0.000 0.547 279 A N 3.739 126.082 122.820 -0.795 0.000 2.330 279 A HA 0.419 4.738 4.320 -0.002 0.000 0.313 279 A C -1.108 176.050 177.584 -0.711 0.000 1.124 279 A CA -0.830 50.862 52.037 -0.575 0.000 0.774 279 A CB 0.746 19.575 19.000 -0.285 0.000 1.198 279 A HN 0.738 nan 8.150 nan 0.000 0.465 280 D N 1.919 122.090 120.400 -0.381 0.000 2.274 280 D HA 0.440 5.079 4.640 -0.002 0.000 0.239 280 D C -0.717 175.466 176.300 -0.194 0.000 1.104 280 D CA 0.226 54.126 54.000 -0.167 0.000 0.840 280 D CB 1.831 42.616 40.800 -0.026 0.000 1.100 280 D HN 0.163 nan 8.370 nan 0.000 0.477 281 V N 2.828 122.663 119.914 -0.132 0.000 2.444 281 V HA 0.251 4.370 4.120 -0.002 0.000 0.294 281 V C 0.115 176.175 176.094 -0.057 0.000 1.022 281 V CA -0.775 61.453 62.300 -0.119 0.000 0.850 281 V CB 2.039 33.821 31.823 -0.069 0.000 0.992 281 V HN 0.420 nan 8.190 nan 0.000 0.426 282 E N 3.862 124.030 120.200 -0.053 0.000 2.171 282 E HA 0.702 5.051 4.350 -0.002 0.000 0.271 282 E C -1.715 174.882 176.600 -0.004 0.000 0.916 282 E CA -0.507 55.883 56.400 -0.018 0.000 0.774 282 E CB 2.148 31.844 29.700 -0.007 0.000 1.128 282 E HN 0.477 nan 8.360 nan 0.000 0.403 283 V N 4.007 123.923 119.914 0.002 0.000 2.540 283 V HA 0.414 4.533 4.120 -0.002 0.000 0.302 283 V C -0.846 175.247 176.094 -0.002 0.000 1.035 283 V CA -0.911 61.390 62.300 0.003 0.000 0.873 283 V CB 1.669 33.493 31.823 0.003 0.000 0.992 283 V HN 0.708 nan 8.190 nan 0.000 0.428 284 N N 2.429 121.124 118.700 -0.009 0.000 2.461 284 N HA 0.596 5.335 4.740 -0.002 0.000 0.284 284 N C -0.512 174.971 175.510 -0.046 0.000 1.049 284 N CA -0.474 52.566 53.050 -0.018 0.000 0.889 284 N CB 2.365 40.846 38.487 -0.010 0.000 1.365 284 N HN 0.440 nan 8.380 nan 0.000 0.499 288 P HA 0.514 nan 4.420 nan 0.000 0.279 288 P C -0.134 177.306 177.300 0.233 0.000 1.282 288 P CA 0.142 63.341 63.100 0.164 0.000 0.788 288 P CB 1.105 32.878 31.700 0.123 0.000 1.139 289 G N -1.132 107.752 108.800 0.141 0.000 2.735 289 G HA2 0.786 4.745 3.960 -0.002 0.000 0.301 289 G HA3 0.786 4.745 3.960 -0.002 0.000 0.301 289 G C -1.590 173.387 174.900 0.128 0.000 1.279 289 G CA -0.841 44.308 45.100 0.082 0.000 1.019 289 G HN 0.542 nan 8.290 nan 0.000 0.497 290 F N -2.014 117.892 119.950 -0.073 0.000 2.678 290 F HA 0.808 5.334 4.527 -0.001 0.000 0.308 290 F C -1.005 174.634 175.800 -0.269 0.000 1.118 290 F CA -1.433 56.431 58.000 -0.226 0.000 0.959 290 F CB 2.265 41.154 39.000 -0.185 0.000 1.305 290 F HN 0.563 nan 8.300 nan 0.000 0.443 291 K N 3.212 123.411 120.400 -0.334 0.000 2.652 291 K HA 0.574 4.893 4.320 -0.002 0.000 0.249 291 K C -2.493 173.858 176.600 -0.415 0.000 0.986 291 K CA -0.355 55.766 56.287 -0.278 0.000 0.867 291 K CB 1.151 33.537 32.500 -0.189 0.000 1.201 291 K HN 0.651 nan 8.250 nan 0.000 0.450 292 F N 1.622 121.668 119.950 0.159 0.000 2.561 292 F HA 0.737 5.263 4.527 -0.001 0.000 0.321 292 F C 0.264 176.105 175.800 0.068 0.000 1.065 292 F CA -0.634 57.430 58.000 0.107 0.000 0.934 292 F CB 2.223 41.290 39.000 0.111 0.000 1.215 292 F HN 0.549 nan 8.300 nan 0.000 0.471 293 A N 0.531 123.501 122.820 0.251 0.000 2.387 293 A HA 0.539 4.859 4.320 -0.002 0.000 0.303 293 A C -1.052 176.595 177.584 0.105 0.000 1.145 293 A CA -0.748 51.370 52.037 0.135 0.000 0.801 293 A CB 0.829 19.881 19.000 0.087 0.000 1.342 293 A HN 0.626 nan 8.150 nan 0.000 0.440 294 D N -0.315 120.124 120.400 0.066 0.000 2.533 294 D HA 0.363 5.002 4.640 -0.002 0.000 0.236 294 D C 1.356 177.680 176.300 0.040 0.000 1.137 294 D CA 2.385 56.411 54.000 0.042 0.000 0.867 294 D CB 0.742 41.558 40.800 0.026 0.000 1.170 294 D HN 1.268 nan 8.370 nan 0.000 0.474 295 G N 3.448 112.265 108.800 0.029 0.000 2.279 295 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.223 295 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.223 295 G C 0.355 175.274 174.900 0.031 0.000 1.015 295 G CA 0.177 45.294 45.100 0.028 0.000 0.621 295 G HN 0.670 nan 8.290 nan 0.000 0.506 296 D N 0.246 120.669 120.400 0.038 0.000 2.424 296 D HA 0.249 4.888 4.640 -0.002 0.000 0.244 296 D C 1.483 177.754 176.300 -0.049 0.000 1.134 296 D CA 0.015 54.028 54.000 0.020 0.000 0.881 296 D CB 0.766 41.604 40.800 0.063 0.000 1.191 296 D HN 0.267 nan 8.370 nan 0.000 0.445 297 H N 3.286 122.245 119.070 -0.185 0.000 2.319 297 H HA -0.182 4.373 4.556 -0.002 0.000 0.297 297 H C 1.876 176.958 175.328 -0.410 0.000 1.097 297 H CA 2.293 58.175 56.048 -0.276 0.000 1.285 297 H CB -0.279 29.295 29.762 -0.314 0.000 1.368 297 H HN 0.254 nan 8.280 nan 0.000 0.495 298 V N -0.418 119.128 119.914 -0.613 0.000 2.392 298 V HA -0.204 3.915 4.120 -0.002 0.000 0.249 298 V C 2.260 178.196 176.094 -0.263 0.000 1.059 298 V CA 1.917 63.815 62.300 -0.670 0.000 1.051 298 V CB -0.529 30.852 31.823 -0.736 0.000 0.658 298 V HN 0.406 nan 8.190 nan 0.000 0.455 299 V N -0.046 119.748 119.914 -0.199 0.000 2.323 299 V HA -0.108 4.011 4.120 -0.002 0.000 0.244 299 V C 2.639 178.696 176.094 -0.062 0.000 1.041 299 V CA 1.954 64.219 62.300 -0.058 0.000 1.025 299 V CB -0.734 31.088 31.823 -0.002 0.000 0.656 299 V HN 0.536 nan 8.190 nan 0.000 0.451 300 E N 0.256 120.397 120.200 -0.099 0.000 2.110 300 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 300 E C 2.337 178.874 176.600 -0.105 0.000 0.988 300 E CA 1.080 57.435 56.400 -0.075 0.000 0.804 300 E CB -0.476 29.198 29.700 -0.043 0.000 0.745 300 E HN 0.470 nan 8.360 nan 0.000 0.458 301 V N 1.739 121.535 119.914 -0.196 0.000 2.295 301 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 301 V C 2.475 178.499 176.094 -0.117 0.000 1.049 301 V CA 1.910 64.115 62.300 -0.158 0.000 1.024 301 V CB -0.890 30.817 31.823 -0.192 0.000 0.648 301 V HN 0.259 nan 8.190 nan 0.000 0.447 302 A N -0.428 122.319 122.820 -0.121 0.000 1.902 302 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 302 A C 2.282 179.807 177.584 -0.098 0.000 1.181 302 A CA 2.067 53.997 52.037 -0.179 0.000 0.623 302 A CB -0.448 18.486 19.000 -0.110 0.000 0.818 302 A HN 0.556 nan 8.150 nan 0.000 0.443 303 K N -0.632 119.733 120.400 -0.057 0.000 2.026 303 K HA -0.124 4.196 4.320 -0.002 0.000 0.208 303 K C 2.331 178.910 176.600 -0.037 0.000 1.048 303 K CA 1.573 57.840 56.287 -0.034 0.000 0.929 303 K CB -0.190 32.299 32.500 -0.019 0.000 0.713 303 K HN 0.408 nan 8.250 nan 0.000 0.439 304 R N 0.279 120.754 120.500 -0.040 0.000 2.075 304 R HA -0.055 4.284 4.340 -0.002 0.000 0.232 304 R C 2.417 178.695 176.300 -0.036 0.000 1.126 304 R CA 1.135 57.218 56.100 -0.030 0.000 0.963 304 R CB -0.348 29.939 30.300 -0.021 0.000 0.858 304 R HN 0.178 nan 8.270 nan 0.000 0.435 305 A N 1.527 124.314 122.820 -0.055 0.000 1.908 305 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 305 A C 2.410 179.960 177.584 -0.057 0.000 1.181 305 A CA 1.779 53.779 52.037 -0.061 0.000 0.627 305 A CB -0.702 18.239 19.000 -0.098 0.000 0.818 305 A HN 0.397 nan 8.150 nan 0.000 0.445 306 A N -0.089 122.695 122.820 -0.060 0.000 1.883 306 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 306 A C 1.907 179.469 177.584 -0.035 0.000 1.186 306 A CA 1.784 53.792 52.037 -0.048 0.000 0.624 306 A CB -0.647 18.329 19.000 -0.039 0.000 0.822 306 A HN 0.654 nan 8.150 nan 0.000 0.444 307 E N -0.301 119.882 120.200 -0.028 0.000 2.110 307 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 307 E C 1.812 178.400 176.600 -0.021 0.000 0.988 307 E CA 1.114 57.502 56.400 -0.020 0.000 0.804 307 E CB -0.092 29.599 29.700 -0.015 0.000 0.745 307 E HN 0.354 nan 8.360 nan 0.000 0.458 308 K N 0.749 121.135 120.400 -0.023 0.000 2.211 308 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 308 K C 2.030 178.616 176.600 -0.024 0.000 1.050 308 K CA 0.797 57.071 56.287 -0.020 0.000 0.945 308 K CB -0.154 32.335 32.500 -0.018 0.000 0.732 308 K HN 0.408 nan 8.250 nan 0.000 0.451 309 I N -3.382 117.170 120.570 -0.031 0.000 3.904 309 I HA 0.313 4.482 4.170 -0.002 0.000 0.333 309 I C 0.542 176.639 176.117 -0.033 0.000 1.361 309 I CA 0.243 61.523 61.300 -0.034 0.000 1.116 309 I CB -0.002 37.971 38.000 -0.045 0.000 1.028 309 I HN 0.110 nan 8.210 nan 0.000 0.398 310 G N 1.773 110.557 108.800 -0.027 0.000 2.132 310 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.228 310 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.228 310 G C -0.105 174.780 174.900 -0.024 0.000 1.000 310 G CA -0.429 44.657 45.100 -0.024 0.000 0.693 310 G HN 0.393 nan 8.290 nan 0.000 0.515 311 R N 0.015 120.500 120.500 -0.025 0.000 2.637 311 R HA 0.611 4.950 4.340 -0.002 0.000 0.291 311 R C -0.440 175.852 176.300 -0.014 0.000 0.963 311 R CA -0.517 55.570 56.100 -0.022 0.000 0.901 311 R CB 1.291 31.574 30.300 -0.030 0.000 1.160 311 R HN 0.122 nan 8.270 nan 0.000 0.457 312 T N 5.278 119.829 114.554 -0.006 0.000 2.727 312 T HA 0.253 4.602 4.350 -0.002 0.000 0.298 312 T C -1.982 172.724 174.700 0.010 0.000 0.942 312 T CA -1.184 60.917 62.100 0.001 0.000 0.997 312 T CB 0.834 69.704 68.868 0.003 0.000 0.917 312 T HN 0.294 nan 8.240 nan 0.000 0.487 313 P HA 0.182 nan 4.420 nan 0.000 0.269 313 P C -0.649 176.676 177.300 0.041 0.000 1.209 313 P CA -0.328 62.785 63.100 0.022 0.000 0.776 313 P CB 0.609 32.315 31.700 0.010 0.000 0.876 314 S N 2.004 117.756 115.700 0.087 0.000 2.536 314 S HA 0.611 5.080 4.470 -0.002 0.000 0.287 314 S C -0.458 174.225 174.600 0.138 0.000 1.101 314 S CA -1.016 57.238 58.200 0.090 0.000 0.950 314 S CB 1.166 64.468 63.200 0.170 0.000 1.056 314 S HN 0.281 nan 8.310 nan 0.000 0.481 315 L N 3.837 125.049 121.223 -0.018 0.000 2.275 315 L HA 0.571 4.910 4.340 -0.002 0.000 0.288 315 L C 0.133 176.903 176.870 -0.166 0.000 1.046 315 L CA -0.525 54.324 54.840 0.015 0.000 0.805 315 L CB 0.694 42.759 42.059 0.010 0.000 1.193 315 L HN 0.716 nan 8.230 nan 0.000 0.426 316 H N 2.037 121.132 119.070 0.043 0.000 2.834 316 H HA 0.482 5.037 4.556 -0.002 0.000 0.369 316 H C -1.097 174.251 175.328 0.033 0.000 1.174 316 H CA -0.825 55.243 56.048 0.032 0.000 1.165 316 H CB 2.623 32.402 29.762 0.029 0.000 1.820 316 H HN 0.533 nan 8.280 nan 0.000 0.558 317 Q N 0.695 120.574 119.800 0.132 0.000 2.365 317 Q HA 0.368 4.707 4.340 -0.002 0.000 0.269 317 Q C -0.611 175.417 176.000 0.046 0.000 1.061 317 Q CA -0.723 55.108 55.803 0.048 0.000 0.816 317 Q CB 3.164 31.902 28.738 -0.000 0.000 1.325 317 Q HN 0.443 nan 8.270 nan 0.000 0.446 318 S N -0.017 115.681 115.700 -0.004 0.000 2.654 318 S HA 0.592 5.062 4.470 -0.002 0.000 0.283 318 S C 0.560 175.153 174.600 -0.012 0.000 1.180 318 S CA -0.176 58.026 58.200 0.004 0.000 1.021 318 S CB 1.046 64.246 63.200 0.000 0.000 1.018 318 S HN 0.785 nan 8.310 nan 0.000 0.532 319 G N 1.089 109.898 108.800 0.015 0.000 3.159 319 G HA2 0.533 4.492 3.960 -0.002 0.000 0.232 319 G HA3 0.533 4.492 3.960 -0.002 0.000 0.232 319 G C 0.404 175.335 174.900 0.052 0.000 1.116 319 G CA 0.169 45.284 45.100 0.025 0.000 0.767 319 G HN 0.978 nan 8.290 nan 0.000 0.547 320 G N -1.105 107.723 108.800 0.046 0.000 3.135 320 G HA2 0.591 4.550 3.960 -0.002 0.000 0.278 320 G HA3 0.591 4.550 3.960 -0.002 0.000 0.278 320 G C -0.676 174.204 174.900 -0.033 0.000 1.302 320 G CA -0.196 44.948 45.100 0.073 0.000 0.880 320 G HN 0.457 nan 8.290 nan 0.000 0.574 321 G N -0.652 108.003 108.800 -0.242 0.000 2.420 321 G HA2 0.659 4.618 3.960 -0.002 0.000 0.331 321 G HA3 0.659 4.618 3.960 -0.002 0.000 0.331 321 G C -0.257 174.426 174.900 -0.362 0.000 1.168 321 G CA 0.532 45.196 45.100 -0.727 0.000 0.936 321 G HN 1.487 nan 8.290 nan 0.000 0.479 322 S N -0.028 115.528 115.700 -0.240 0.000 2.688 322 S HA 0.397 4.866 4.470 -0.002 0.000 0.275 322 S C 0.047 174.616 174.600 -0.052 0.000 1.175 322 S CA -0.652 57.499 58.200 -0.082 0.000 0.818 322 S CB 1.645 64.874 63.200 0.049 0.000 1.157 322 S HN 0.307 nan 8.310 nan 0.000 0.482 323 D N 1.054 121.457 120.400 0.006 0.000 2.182 323 D HA -0.043 4.596 4.640 -0.002 0.000 0.201 323 D C 2.172 178.485 176.300 0.023 0.000 0.986 323 D CA 1.740 55.750 54.000 0.017 0.000 0.847 323 D CB -0.765 40.076 40.800 0.069 0.000 0.942 323 D HN 0.682 nan 8.370 nan 0.000 0.467 324 A N 1.222 124.069 122.820 0.046 0.000 1.917 324 A HA -0.284 4.035 4.320 -0.002 0.000 0.219 324 A C 2.010 179.582 177.584 -0.020 0.000 1.182 324 A CA 1.936 53.954 52.037 -0.031 0.000 0.633 324 A CB -0.793 18.180 19.000 -0.046 0.000 0.819 324 A HN 0.197 nan 8.150 nan 0.000 0.448 325 N N -0.176 118.637 118.700 0.188 0.000 2.061 325 N HA -0.137 4.602 4.740 -0.002 0.000 0.193 325 N C 1.445 177.007 175.510 0.088 0.000 1.030 325 N CA 1.759 54.973 53.050 0.274 0.000 0.856 325 N CB -0.421 38.139 38.487 0.123 0.000 1.023 325 N HN 0.286 nan 8.380 nan 0.000 0.424 326 V N 0.613 120.504 119.914 -0.039 0.000 2.488 326 V HA -0.064 4.055 4.120 -0.002 0.000 0.246 326 V C 1.966 177.859 176.094 -0.336 0.000 1.046 326 V CA 1.115 63.281 62.300 -0.223 0.000 1.053 326 V CB -0.396 31.308 31.823 -0.198 0.000 0.679 326 V HN 0.272 nan 8.190 nan 0.000 0.458 327 I N 0.607 121.088 120.570 -0.147 0.000 2.233 327 I HA -0.144 4.025 4.170 -0.002 0.000 0.243 327 I C 2.725 178.817 176.117 -0.043 0.000 1.093 327 I CA 1.320 62.566 61.300 -0.089 0.000 1.380 327 I CB -0.664 37.318 38.000 -0.029 0.000 1.067 327 I HN 0.256 nan 8.210 nan 0.000 0.413 328 A N 1.227 124.018 122.820 -0.050 0.000 1.908 328 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 328 A C 2.415 180.040 177.584 0.067 0.000 1.181 328 A CA 2.068 54.112 52.037 0.012 0.000 0.627 328 A CB -1.523 17.425 19.000 -0.087 0.000 0.818 328 A HN 0.475 nan 8.150 nan 0.000 0.445 329 G N -1.818 107.004 108.800 0.037 0.000 2.470 329 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.220 329 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.220 329 G C 1.097 176.098 174.900 0.168 0.000 1.121 329 G CA 0.985 46.126 45.100 0.069 0.000 0.766 329 G HN 0.832 nan 8.290 nan 0.000 0.553 330 H N -0.791 118.303 119.070 0.039 0.000 2.519 330 H HA 0.348 4.903 4.556 -0.002 0.000 0.289 330 H C 1.800 177.131 175.328 0.005 0.000 1.040 330 H CA -0.214 55.844 56.048 0.016 0.000 1.165 330 H CB 0.529 30.291 29.762 0.000 0.000 1.462 330 H HN 0.405 nan 8.280 nan 0.000 0.555 331 G N 1.205 110.082 108.800 0.130 0.000 2.179 331 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.220 331 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.220 331 G C -0.080 174.855 174.900 0.058 0.000 0.990 331 G CA -0.332 44.818 45.100 0.083 0.000 0.646 331 G HN 0.178 nan 8.290 nan 0.000 0.517 332 I N 1.862 122.456 120.570 0.039 0.000 2.330 332 I HA 0.335 4.504 4.170 -0.002 0.000 0.286 332 I C -2.284 173.860 176.117 0.046 0.000 1.025 332 I CA -3.252 58.057 61.300 0.015 0.000 1.197 332 I CB 0.695 38.650 38.000 -0.076 0.000 1.358 332 I HN -0.183 nan 8.210 nan 0.000 0.467 333 P HA 0.083 nan 4.420 nan 0.000 0.261 333 P C -0.485 176.662 177.300 -0.254 0.000 1.183 333 P CA 0.684 63.750 63.100 -0.057 0.000 0.761 333 P CB 0.456 32.033 31.700 -0.205 0.000 0.785 334 T N 2.073 116.432 114.554 -0.326 0.000 2.933 334 T HA 0.518 4.867 4.350 -0.002 0.000 0.305 334 T C -0.329 174.062 174.700 -0.516 0.000 1.092 334 T CA -0.581 61.251 62.100 -0.448 0.000 1.008 334 T CB 1.349 70.050 68.868 -0.278 0.000 1.102 334 T HN 0.229 nan 8.240 nan 0.000 0.469 335 V N 0.453 120.111 119.914 -0.427 0.000 3.019 335 V HA 0.834 4.953 4.120 -0.002 0.000 0.317 335 V C -0.615 175.475 176.094 -0.007 0.000 1.094 335 V CA -1.042 61.193 62.300 -0.107 0.000 1.000 335 V CB 2.115 33.974 31.823 0.062 0.000 1.060 335 V HN 0.735 nan 8.190 nan 0.000 0.443 336 N N 1.810 120.594 118.700 0.140 0.000 2.408 336 N HA 0.553 5.292 4.740 -0.002 0.000 0.280 336 N C -1.067 174.513 175.510 0.116 0.000 1.002 336 N CA -0.513 52.615 53.050 0.130 0.000 0.907 336 N CB 1.053 39.645 38.487 0.177 0.000 1.161 336 N HN 0.841 nan 8.380 nan 0.000 0.488 337 L N 1.992 123.265 121.223 0.083 0.000 2.295 337 L HA 0.593 4.933 4.340 -0.002 0.000 0.285 337 L C 0.680 177.523 176.870 -0.045 0.000 1.035 337 L CA -1.215 53.644 54.840 0.032 0.000 0.806 337 L CB 1.430 43.507 42.059 0.030 0.000 1.214 337 L HN 0.516 nan 8.230 nan 0.000 0.426 338 A N 2.475 125.244 122.820 -0.085 0.000 2.520 338 A HA 0.296 4.615 4.320 -0.002 0.000 0.245 338 A C 0.825 178.289 177.584 -0.200 0.000 1.072 338 A CA 0.001 51.935 52.037 -0.171 0.000 0.761 338 A CB 0.440 19.334 19.000 -0.176 0.000 1.004 338 A HN 0.754 nan 8.150 nan 0.000 0.499 339 V N 0.320 120.042 119.914 -0.319 0.000 3.605 339 V HA 0.568 4.687 4.120 -0.002 0.000 0.284 339 V C 1.150 177.079 176.094 -0.275 0.000 1.386 339 V CA 0.882 63.009 62.300 -0.288 0.000 1.053 339 V CB -0.527 31.117 31.823 -0.297 0.000 0.857 339 V HN 2.338 nan 8.190 nan 0.000 0.436 340 G N 0.573 109.201 108.800 -0.287 0.000 2.176 340 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.232 340 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.232 340 G C -0.021 174.851 174.900 -0.047 0.000 0.986 340 G CA 0.092 45.096 45.100 -0.159 0.000 0.643 340 G HN 1.294 nan 8.290 nan 0.000 0.522 341 Y N 1.336 121.618 120.300 -0.031 0.000 2.480 341 Y HA 0.716 5.265 4.550 -0.002 0.000 0.338 341 Y C 0.257 176.166 175.900 0.014 0.000 1.220 341 Y CA -1.377 56.723 58.100 0.000 0.000 1.430 341 Y CB 0.503 38.970 38.460 0.012 0.000 1.311 341 Y HN 0.411 nan 8.280 nan 0.000 0.575 342 E N 0.462 120.820 120.200 0.264 0.000 2.393 342 E HA 0.289 4.638 4.350 -0.002 0.000 0.273 342 E C -0.889 175.761 176.600 0.085 0.000 0.918 342 E CA -1.073 55.423 56.400 0.161 0.000 0.773 342 E CB 1.504 31.288 29.700 0.140 0.000 1.275 342 E HN 0.555 nan 8.360 nan 0.000 0.451 343 E N 0.289 120.517 120.200 0.046 0.000 2.440 343 E HA -0.216 4.133 4.350 -0.002 0.000 0.246 343 E C 0.205 176.793 176.600 -0.020 0.000 1.165 343 E CA 0.766 57.175 56.400 0.014 0.000 0.726 343 E CB -2.287 27.423 29.700 0.018 0.000 1.271 343 E HN 0.605 nan 8.360 nan 0.000 0.397 344 I N -2.647 117.867 120.570 -0.094 0.000 2.993 344 I HA 0.069 4.238 4.170 -0.002 0.000 0.286 344 I C 1.346 177.379 176.117 -0.140 0.000 1.215 344 I CA 0.103 61.263 61.300 -0.233 0.000 1.393 344 I CB 0.093 37.765 38.000 -0.547 0.000 1.371 344 I HN 0.335 nan 8.210 nan 0.000 0.602 345 H N -0.094 118.953 119.070 -0.038 0.000 2.958 345 H HA -0.173 4.382 4.556 -0.002 0.000 0.274 345 H C 0.046 175.374 175.328 0.000 0.000 1.184 345 H CA 0.616 56.657 56.048 -0.012 0.000 1.143 345 H CB -1.770 27.989 29.762 -0.005 0.000 1.297 345 H HN 1.012 nan 8.280 nan 0.000 0.356 346 T N -3.561 111.051 114.554 0.096 0.000 2.887 346 T HA 0.371 4.720 4.350 -0.002 0.000 0.292 346 T C 1.334 176.061 174.700 0.046 0.000 1.087 346 T CA -0.253 61.884 62.100 0.061 0.000 1.009 346 T CB 2.108 71.001 68.868 0.041 0.000 1.203 346 T HN 0.194 nan 8.240 nan 0.000 0.518 347 T N -0.842 113.732 114.554 0.034 0.000 3.160 347 T HA 0.093 4.442 4.350 -0.002 0.000 0.257 347 T C 0.828 175.542 174.700 0.023 0.000 1.147 347 T CA 0.138 62.255 62.100 0.027 0.000 1.064 347 T CB -0.526 68.355 68.868 0.020 0.000 0.949 347 T HN 0.585 nan 8.240 nan 0.000 0.526 348 N N 1.315 120.027 118.700 0.020 0.000 2.236 348 N HA 0.095 4.834 4.740 -0.002 0.000 0.196 348 N C 0.260 175.781 175.510 0.019 0.000 1.114 348 N CA -0.036 53.020 53.050 0.010 0.000 0.859 348 N CB 0.307 38.794 38.487 -0.001 0.000 0.982 348 N HN 0.697 nan 8.380 nan 0.000 0.493 349 E N 2.265 122.486 120.200 0.034 0.000 2.568 349 E HA -0.084 4.265 4.350 -0.002 0.000 0.262 349 E C -0.282 176.368 176.600 0.083 0.000 0.961 349 E CA 0.651 57.079 56.400 0.047 0.000 0.945 349 E CB 0.351 30.075 29.700 0.040 0.000 0.924 349 E HN 0.234 nan 8.360 nan 0.000 0.467 350 K N 3.511 123.981 120.400 0.117 0.000 2.578 350 K HA 0.641 4.961 4.320 -0.002 0.000 0.287 350 K C -1.295 175.450 176.600 0.242 0.000 1.010 350 K CA -0.946 55.451 56.287 0.182 0.000 0.889 350 K CB 1.267 33.850 32.500 0.139 0.000 1.514 350 K HN 0.466 nan 8.250 nan 0.000 0.424 351 I N 1.050 121.777 120.570 0.262 0.000 2.649 351 I HA 0.353 4.522 4.170 -0.002 0.000 0.289 351 I C -2.911 173.173 176.117 -0.054 0.000 1.222 351 I CA -2.178 59.189 61.300 0.112 0.000 1.046 351 I CB 2.831 40.822 38.000 -0.015 0.000 1.272 351 I HN 0.510 nan 8.210 nan 0.000 0.425 352 P HA 0.136 nan 4.420 nan 0.000 0.276 352 P C 0.831 177.923 177.300 -0.346 0.000 1.230 352 P CA -0.236 62.467 63.100 -0.663 0.000 0.776 352 P CB 1.236 32.493 31.700 -0.740 0.000 0.888 353 V N 2.596 122.342 119.914 -0.280 0.000 2.282 353 V HA -0.279 3.840 4.120 -0.002 0.000 0.249 353 V C 2.343 178.327 176.094 -0.184 0.000 1.057 353 V CA 2.382 64.568 62.300 -0.191 0.000 1.032 353 V CB -1.038 30.712 31.823 -0.122 0.000 0.645 353 V HN 0.623 nan 8.190 nan 0.000 0.447 354 E N 0.211 120.298 120.200 -0.188 0.000 2.118 354 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 354 E C 2.113 178.622 176.600 -0.152 0.000 0.992 354 E CA 1.488 57.798 56.400 -0.151 0.000 0.804 354 E CB -0.177 29.439 29.700 -0.142 0.000 0.741 354 E HN 0.599 nan 8.360 nan 0.000 0.458 355 E N -0.154 119.937 120.200 -0.181 0.000 2.152 355 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 355 E C 2.085 178.582 176.600 -0.172 0.000 0.983 355 E CA 0.529 56.830 56.400 -0.165 0.000 0.818 355 E CB -0.402 29.199 29.700 -0.166 0.000 0.758 355 E HN 0.286 nan 8.360 nan 0.000 0.467 356 L N 1.296 122.396 121.223 -0.204 0.000 2.017 356 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 356 L C 2.221 178.994 176.870 -0.162 0.000 1.073 356 L CA 2.107 56.812 54.840 -0.224 0.000 0.745 356 L CB -0.907 40.961 42.059 -0.318 0.000 0.894 356 L HN 0.038 nan 8.230 nan 0.000 0.432 357 A N -0.590 122.146 122.820 -0.140 0.000 1.883 357 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 357 A C 2.257 179.782 177.584 -0.099 0.000 1.186 357 A CA 1.868 53.842 52.037 -0.106 0.000 0.624 357 A CB -0.583 18.362 19.000 -0.092 0.000 0.822 357 A HN 0.415 nan 8.150 nan 0.000 0.444 358 K N -0.485 119.853 120.400 -0.104 0.000 2.209 358 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 358 K C 2.045 178.585 176.600 -0.101 0.000 1.048 358 K CA 1.611 57.841 56.287 -0.095 0.000 0.940 358 K CB -0.846 31.599 32.500 -0.092 0.000 0.729 358 K HN 0.557 nan 8.250 nan 0.000 0.451 359 T N 1.277 115.761 114.554 -0.115 0.000 2.708 359 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 359 T C 1.969 176.598 174.700 -0.118 0.000 1.037 359 T CA 1.542 63.572 62.100 -0.117 0.000 1.146 359 T CB -0.187 68.605 68.868 -0.127 0.000 0.865 359 T HN 0.321 nan 8.240 nan 0.000 0.435 360 A N 1.716 124.467 122.820 -0.114 0.000 1.877 360 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 360 A C 2.183 179.704 177.584 -0.106 0.000 1.186 360 A CA 1.705 53.674 52.037 -0.114 0.000 0.620 360 A CB -0.607 18.339 19.000 -0.090 0.000 0.822 360 A HN 0.594 nan 8.150 nan 0.000 0.443 361 E N -0.778 119.370 120.200 -0.088 0.000 2.118 361 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 361 E C 1.897 178.450 176.600 -0.079 0.000 0.992 361 E CA 1.248 57.604 56.400 -0.074 0.000 0.804 361 E CB -0.270 29.392 29.700 -0.064 0.000 0.741 361 E HN 0.494 nan 8.360 nan 0.000 0.458 362 L N 0.638 121.806 121.223 -0.091 0.000 2.072 362 L HA -0.119 4.220 4.340 -0.002 0.000 0.205 362 L C 2.191 179.001 176.870 -0.101 0.000 1.079 362 L CA 1.227 56.012 54.840 -0.092 0.000 0.752 362 L CB -0.250 41.752 42.059 -0.095 0.000 0.906 362 L HN -0.068 nan 8.230 nan 0.000 0.436 363 V N -1.114 118.708 119.914 -0.154 0.000 2.287 363 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 363 V C 2.508 178.498 176.094 -0.172 0.000 1.053 363 V CA 1.769 63.895 62.300 -0.291 0.000 1.027 363 V CB -0.614 30.918 31.823 -0.485 0.000 0.646 363 V HN 0.332 nan 8.190 nan 0.000 0.447 364 V N 0.231 120.074 119.914 -0.118 0.000 2.343 364 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 364 V C 2.691 178.772 176.094 -0.022 0.000 1.051 364 V CA 1.969 64.235 62.300 -0.058 0.000 1.036 364 V CB -1.127 30.669 31.823 -0.045 0.000 0.654 364 V HN 0.561 nan 8.190 nan 0.000 0.451 365 A N -0.211 122.589 122.820 -0.033 0.000 1.933 365 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 365 A C 2.192 179.769 177.584 -0.012 0.000 1.175 365 A CA 1.770 53.793 52.037 -0.023 0.000 0.628 365 A CB -0.508 18.469 19.000 -0.039 0.000 0.814 365 A HN 0.504 nan 8.150 nan 0.000 0.444 366 I N -0.346 120.216 120.570 -0.014 0.000 2.179 366 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 366 I C 2.299 178.459 176.117 0.072 0.000 1.088 366 I CA 1.386 62.682 61.300 -0.005 0.000 1.357 366 I CB -0.328 37.648 38.000 -0.041 0.000 1.051 366 I HN 0.306 nan 8.210 nan 0.000 0.409 367 I N 0.588 121.230 120.570 0.119 0.000 2.208 367 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 367 I C 2.407 178.582 176.117 0.097 0.000 1.097 367 I CA 1.583 62.958 61.300 0.124 0.000 1.363 367 I CB -0.426 37.636 38.000 0.104 0.000 1.051 367 I HN 0.272 nan 8.210 nan 0.000 0.413 368 E N 0.341 120.583 120.200 0.070 0.000 2.106 368 E HA -0.267 4.082 4.350 -0.002 0.000 0.192 368 E C 2.012 178.646 176.600 0.057 0.000 0.984 368 E CA 1.134 57.572 56.400 0.063 0.000 0.806 368 E CB -0.050 29.674 29.700 0.042 0.000 0.750 368 E HN 0.351 nan 8.360 nan 0.000 0.458 369 E N 0.864 121.092 120.200 0.046 0.000 2.077 369 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 369 E C 1.964 178.607 176.600 0.072 0.000 0.989 369 E CA 0.972 57.398 56.400 0.043 0.000 0.800 369 E CB -0.101 29.610 29.700 0.018 0.000 0.746 369 E HN 0.023 nan 8.360 nan 0.000 0.452 370 V N 0.585 120.554 119.914 0.091 0.000 2.427 370 V HA -0.166 3.953 4.120 -0.002 0.000 0.248 370 V C 2.219 178.377 176.094 0.107 0.000 1.051 370 V CA 1.737 64.113 62.300 0.126 0.000 1.048 370 V CB -0.682 31.213 31.823 0.121 0.000 0.666 370 V HN 0.448 nan 8.190 nan 0.000 0.456 371 A N 0.289 123.163 122.820 0.091 0.000 2.208 371 A HA 0.031 4.351 4.320 -0.002 0.000 0.209 371 A C 1.380 179.000 177.584 0.061 0.000 1.161 371 A CA 0.265 52.349 52.037 0.079 0.000 0.782 371 A CB -0.295 18.761 19.000 0.092 0.000 0.816 371 A HN 0.692 nan 8.150 nan 0.000 0.477 372 K N 0.000 120.436 120.400 0.060 0.000 2.780 372 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 372 K CA 0.000 56.314 56.287 0.045 0.000 0.838 372 K CB 0.000 32.524 32.500 0.040 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543