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 3hzy_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDIAVKWKID DATA SEQUENCE GSERXNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.242 121.826 120.570 0.023 0.000 2.355 2 I HA 0.283 4.427 4.170 -0.043 0.000 0.288 2 I C 0.202 176.332 176.117 0.020 0.000 0.999 2 I CA -1.172 60.143 61.300 0.025 0.000 1.163 2 I CB 2.076 40.095 38.000 0.031 0.000 1.316 2 I HN 0.060 nan 8.210 nan 0.000 0.454 3 V N 7.350 127.279 119.914 0.025 0.000 2.461 3 V HA 0.309 4.403 4.120 -0.043 0.000 0.275 3 V C 0.365 176.479 176.094 0.034 0.000 1.047 3 V CA -0.249 62.069 62.300 0.030 0.000 0.955 3 V CB 1.213 33.055 31.823 0.032 0.000 0.988 3 V HN 0.567 nan 8.190 nan 0.000 0.471 4 M N 5.057 124.679 119.600 0.036 0.000 2.227 4 M HA 0.470 4.925 4.480 -0.043 0.000 0.335 4 M C -0.082 176.254 176.300 0.059 0.000 1.053 4 M CA -0.310 55.012 55.300 0.037 0.000 0.973 4 M CB 1.472 34.079 32.600 0.012 0.000 1.623 4 M HN 0.792 nan 8.290 nan 0.000 0.434 5 T N 1.142 115.736 114.554 0.067 0.000 2.876 5 T HA 0.771 5.096 4.350 -0.043 0.000 0.289 5 T C -0.557 174.201 174.700 0.097 0.000 1.014 5 T CA -0.808 61.339 62.100 0.079 0.000 0.986 5 T CB 2.418 71.329 68.868 0.071 0.000 1.021 5 T HN 0.651 nan 8.240 nan 0.000 0.458 6 Q N 0.870 120.734 119.800 0.108 0.000 2.416 6 Q HA 0.755 5.070 4.340 -0.043 0.000 0.279 6 Q C -1.040 175.033 176.000 0.121 0.000 1.101 6 Q CA -1.158 54.728 55.803 0.138 0.000 0.830 6 Q CB 2.384 31.217 28.738 0.158 0.000 1.402 6 Q HN 0.858 nan 8.270 nan 0.000 0.445 7 S N 0.668 116.449 115.700 0.136 0.000 2.535 7 S HA 0.596 5.040 4.470 -0.043 0.000 0.272 7 S C -2.830 171.829 174.600 0.098 0.000 1.149 7 S CA -1.194 57.066 58.200 0.100 0.000 0.888 7 S CB 1.678 64.928 63.200 0.084 0.000 1.110 7 S HN 0.347 nan 8.310 nan 0.000 0.463 8 P HA 0.356 nan 4.420 nan 0.000 0.279 8 P C 0.411 177.748 177.300 0.063 0.000 1.282 8 P CA -0.369 62.766 63.100 0.058 0.000 0.788 8 P CB 0.463 32.188 31.700 0.043 0.000 1.139 9 S N -1.168 114.563 115.700 0.051 0.000 2.387 9 S HA 0.014 4.458 4.470 -0.043 0.000 0.226 9 S C 1.005 175.632 174.600 0.045 0.000 1.026 9 S CA 1.008 59.237 58.200 0.048 0.000 0.972 9 S CB -0.379 62.844 63.200 0.039 0.000 0.814 9 S HN 0.777 nan 8.310 nan 0.000 0.477 10 S N 0.172 115.898 115.700 0.044 0.000 2.588 10 S HA 0.767 5.212 4.470 -0.043 0.000 0.269 10 S C -1.149 173.478 174.600 0.046 0.000 1.157 10 S CA -1.156 57.073 58.200 0.048 0.000 0.824 10 S CB 1.702 64.927 63.200 0.042 0.000 1.126 10 S HN 0.498 nan 8.310 nan 0.000 0.464 11 L N -1.938 119.317 121.223 0.053 0.000 2.869 11 L HA 1.006 5.321 4.340 -0.043 0.000 0.265 11 L C -1.535 175.372 176.870 0.063 0.000 1.011 11 L CA -1.292 53.576 54.840 0.048 0.000 0.913 11 L CB 1.115 43.193 42.059 0.032 0.000 1.490 11 L HN 1.182 nan 8.230 nan 0.000 0.410 12 A N 1.306 124.164 122.820 0.064 0.000 2.371 12 A HA 0.897 5.191 4.320 -0.043 0.000 0.311 12 A C -1.180 176.436 177.584 0.053 0.000 1.068 12 A CA -0.623 51.463 52.037 0.082 0.000 0.744 12 A CB 2.022 21.099 19.000 0.129 0.000 1.239 12 A HN 0.604 nan 8.150 nan 0.000 0.435 13 V N 1.249 121.185 119.914 0.037 0.000 2.876 13 V HA 0.482 4.576 4.120 -0.043 0.000 0.312 13 V C 0.340 176.431 176.094 -0.006 0.000 1.085 13 V CA -0.587 61.717 62.300 0.007 0.000 0.945 13 V CB 2.403 34.216 31.823 -0.018 0.000 1.017 13 V HN 0.961 nan 8.190 nan 0.000 0.428 14 S N 2.463 118.152 115.700 -0.018 0.000 2.580 14 S HA 0.565 5.010 4.470 -0.043 0.000 0.274 14 S C 0.481 175.053 174.600 -0.046 0.000 1.329 14 S CA -0.053 58.125 58.200 -0.037 0.000 1.036 14 S CB 1.280 64.458 63.200 -0.035 0.000 0.919 14 S HN 1.142 nan 8.310 nan 0.000 0.515 15 A N 1.621 124.408 122.820 -0.055 0.000 2.561 15 A HA 0.448 4.742 4.320 -0.043 0.000 0.234 15 A C 1.573 179.125 177.584 -0.055 0.000 1.055 15 A CA 0.464 52.468 52.037 -0.056 0.000 0.756 15 A CB -1.026 17.940 19.000 -0.056 0.000 0.986 15 A HN 1.779 nan 8.150 nan 0.000 0.505 16 G N 1.422 110.185 108.800 -0.062 0.000 2.241 16 G HA2 -0.215 3.719 3.960 -0.043 0.000 0.244 16 G HA3 -0.215 3.719 3.960 -0.043 0.000 0.244 16 G C 0.151 175.012 174.900 -0.066 0.000 0.998 16 G CA 0.582 45.645 45.100 -0.062 0.000 0.621 16 G HN 0.903 nan 8.290 nan 0.000 0.519 17 E N 0.467 120.628 120.200 -0.065 0.000 2.312 17 E HA 0.519 4.843 4.350 -0.043 0.000 0.259 17 E C 0.301 176.850 176.600 -0.085 0.000 1.122 17 E CA -0.580 55.781 56.400 -0.064 0.000 0.922 17 E CB 0.922 30.592 29.700 -0.050 0.000 1.109 17 E HN 0.303 nan 8.360 nan 0.000 0.442 18 K N 0.712 121.063 120.400 -0.082 0.000 2.144 18 K HA 0.331 4.625 4.320 -0.043 0.000 0.270 18 K C -1.274 175.265 176.600 -0.101 0.000 1.005 18 K CA -0.381 55.846 56.287 -0.101 0.000 0.932 18 K CB 0.876 33.324 32.500 -0.086 0.000 1.021 18 K HN 0.183 nan 8.250 nan 0.000 0.462 19 V N 2.804 122.637 119.914 -0.134 0.000 2.588 19 V HA 0.347 4.441 4.120 -0.043 0.000 0.304 19 V C -0.915 175.088 176.094 -0.152 0.000 1.042 19 V CA -0.704 61.515 62.300 -0.135 0.000 0.877 19 V CB 2.223 33.947 31.823 -0.164 0.000 0.996 19 V HN 0.927 nan 8.190 nan 0.000 0.425 20 T N 6.596 121.080 114.554 -0.117 0.000 2.841 20 T HA 0.708 5.032 4.350 -0.043 0.000 0.285 20 T C -0.481 174.166 174.700 -0.087 0.000 0.991 20 T CA -0.467 61.566 62.100 -0.112 0.000 0.966 20 T CB 1.218 70.044 68.868 -0.070 0.000 0.962 20 T HN 0.722 nan 8.240 nan 0.000 0.438 21 M N 0.570 120.105 119.600 -0.110 0.000 2.572 21 M HA 0.832 5.286 4.480 -0.043 0.000 0.299 21 M C -1.107 175.254 176.300 0.101 0.000 1.205 21 M CA -0.837 54.455 55.300 -0.015 0.000 0.876 21 M CB 2.333 34.921 32.600 -0.020 0.000 1.728 21 M HN 0.309 nan 8.290 nan 0.000 0.458 22 S N 1.057 116.883 115.700 0.210 0.000 2.568 22 S HA 0.779 5.223 4.470 -0.043 0.000 0.302 22 S C -1.338 173.485 174.600 0.371 0.000 1.082 22 S CA -0.723 57.644 58.200 0.277 0.000 1.009 22 S CB 1.936 65.233 63.200 0.161 0.000 1.069 22 S HN 0.862 nan 8.310 nan 0.000 0.500 23 c N 2.954 121.786 118.600 0.387 0.000 2.551 23 c HA 0.735 5.280 4.570 -0.043 0.000 0.332 23 c C -1.034 173.215 174.090 0.265 0.000 1.139 23 c CA -0.648 55.840 56.329 0.265 0.000 1.328 23 c CB 0.416 42.975 42.510 0.082 0.000 1.903 23 c HN 1.025 nan 8.230 nan 0.000 0.459 24 K N 3.888 124.394 120.400 0.177 0.000 2.324 24 K HA 0.677 4.971 4.320 -0.043 0.000 0.253 24 K C -0.704 175.977 176.600 0.134 0.000 0.932 24 K CA -0.039 56.346 56.287 0.165 0.000 0.799 24 K CB 1.861 34.425 32.500 0.106 0.000 1.154 24 K HN 0.755 nan 8.250 nan 0.000 0.425 25 S N 1.120 116.914 115.700 0.157 0.000 2.549 25 S HA 0.151 4.596 4.470 -0.043 0.000 0.297 25 S C 0.833 175.475 174.600 0.069 0.000 1.115 25 S CA -0.475 57.787 58.200 0.103 0.000 1.059 25 S CB 1.271 64.550 63.200 0.131 0.000 1.046 25 S HN 0.701 nan 8.310 nan 0.000 0.506 26 S N 3.975 119.702 115.700 0.045 0.000 2.555 26 S HA 0.077 4.522 4.470 -0.043 0.000 0.230 26 S C 1.499 176.111 174.600 0.020 0.000 0.978 26 S CA 0.237 58.456 58.200 0.032 0.000 0.934 26 S CB -0.445 62.771 63.200 0.027 0.000 0.766 26 S HN 0.813 nan 8.310 nan 0.000 0.533 27 R N 0.173 120.706 120.500 0.056 0.000 1.408 27 R HA -0.254 4.060 4.340 -0.043 0.000 0.053 27 R C 1.805 178.113 176.300 0.013 0.000 0.951 27 R CA 2.872 58.992 56.100 0.032 0.000 1.922 27 R CB -2.536 27.786 30.300 0.037 0.000 0.338 27 R HN 0.762 nan 8.270 nan 0.000 0.706 28 T N -2.242 112.318 114.554 0.010 0.000 3.037 28 T HA 0.219 4.544 4.350 -0.043 0.000 0.251 28 T C 0.758 175.416 174.700 -0.071 0.000 1.079 28 T CA 0.813 62.881 62.100 -0.053 0.000 1.067 28 T CB 0.119 68.919 68.868 -0.114 0.000 0.948 28 T HN 0.515 nan 8.240 nan 0.000 0.496 29 R N 0.459 120.951 120.500 -0.014 0.000 3.770 29 R HA -0.090 4.225 4.340 -0.043 0.000 0.305 29 R C -0.871 175.401 176.300 -0.047 0.000 1.184 29 R CA 0.486 56.581 56.100 -0.008 0.000 0.823 29 R CB -1.486 28.802 30.300 -0.021 0.000 1.285 29 R HN 0.313 nan 8.270 nan 0.000 0.499 30 K N 1.407 121.749 120.400 -0.098 0.000 2.201 30 K HA 0.243 4.537 4.320 -0.043 0.000 0.278 30 K C -0.059 176.611 176.600 0.116 0.000 1.027 30 K CA -0.556 55.594 56.287 -0.228 0.000 0.909 30 K CB 0.957 32.907 32.500 -0.917 0.000 1.062 30 K HN 0.152 nan 8.250 nan 0.000 0.465 31 N N 1.710 120.542 118.700 0.221 0.000 2.419 31 N HA 0.126 4.840 4.740 -0.043 0.000 0.264 31 N C -0.771 175.001 175.510 0.436 0.000 1.031 31 N CA -0.283 53.001 53.050 0.389 0.000 0.951 31 N CB 0.448 39.206 38.487 0.452 0.000 1.101 31 N HN 0.370 nan 8.380 nan 0.000 0.488 32 Y N 2.931 123.423 120.300 0.320 0.000 2.735 32 Y HA 0.178 4.690 4.550 -0.063 0.000 0.354 32 Y C -0.152 175.743 175.900 -0.010 0.000 1.288 32 Y CA -0.366 57.898 58.100 0.273 0.000 1.836 32 Y CB 0.177 38.825 38.460 0.314 0.000 1.920 32 Y HN 0.298 nan 8.280 nan 0.000 0.438 33 L N 2.003 123.195 121.223 -0.052 0.000 2.406 33 L HA 0.825 5.140 4.340 -0.043 0.000 0.272 33 L C -1.016 175.690 176.870 -0.274 0.000 0.980 33 L CA -0.430 54.186 54.840 -0.373 0.000 0.831 33 L CB 1.359 42.800 42.059 -1.030 0.000 1.253 33 L HN 0.318 nan 8.230 nan 0.000 0.406 34 A N 4.421 127.063 122.820 -0.297 0.000 2.380 34 A HA 0.792 5.086 4.320 -0.043 0.000 0.315 34 A C -2.064 175.319 177.584 -0.335 0.000 1.101 34 A CA -0.517 51.380 52.037 -0.234 0.000 0.771 34 A CB 1.083 19.980 19.000 -0.172 0.000 1.287 34 A HN 0.744 nan 8.150 nan 0.000 0.436 35 W N 0.254 121.413 121.300 -0.234 0.000 2.587 35 W HA 0.658 5.292 4.660 -0.043 0.000 0.324 35 W C -1.209 175.146 176.519 -0.274 0.000 1.040 35 W CA 0.133 57.431 57.345 -0.080 0.000 1.222 35 W CB 1.509 30.969 29.460 0.001 0.000 1.381 35 W HN 0.598 nan 8.180 nan 0.000 0.483 36 Y N 1.308 121.861 120.300 0.422 0.000 2.485 36 Y HA 0.364 4.879 4.550 -0.058 0.000 0.345 36 Y C -0.021 176.033 175.900 0.256 0.000 0.998 36 Y CA -1.360 56.917 58.100 0.295 0.000 1.059 36 Y CB 2.075 40.704 38.460 0.282 0.000 1.234 36 Y HN 0.293 nan 8.280 nan 0.000 0.461 37 Q N 2.797 122.723 119.800 0.209 0.000 2.316 37 Q HA 0.381 4.696 4.340 -0.043 0.000 0.264 37 Q C -1.496 174.474 176.000 -0.049 0.000 0.987 37 Q CA -0.842 54.899 55.803 -0.103 0.000 0.852 37 Q CB 1.747 30.371 28.738 -0.191 0.000 1.287 37 Q HN 0.815 nan 8.270 nan 0.000 0.448 38 Q N 3.911 123.638 119.800 -0.121 0.000 2.337 38 Q HA 0.320 4.634 4.340 -0.043 0.000 0.264 38 Q C -1.338 174.615 176.000 -0.077 0.000 1.007 38 Q CA -0.463 55.325 55.803 -0.025 0.000 0.727 38 Q CB 1.272 30.075 28.738 0.108 0.000 1.256 38 Q HN 0.522 nan 8.270 nan 0.000 0.467 39 K N 3.391 123.755 120.400 -0.061 0.000 2.126 39 K HA 0.370 4.664 4.320 -0.043 0.000 0.257 39 K C -2.430 174.160 176.600 -0.016 0.000 1.007 39 K CA -1.796 54.465 56.287 -0.042 0.000 0.928 39 K CB 0.438 32.922 32.500 -0.027 0.000 1.013 39 K HN 0.394 nan 8.250 nan 0.000 0.473 40 P HA -0.082 nan 4.420 nan 0.000 0.261 40 P C 0.477 177.778 177.300 0.003 0.000 1.183 40 P CA 1.003 64.108 63.100 0.008 0.000 0.761 40 P CB 0.333 32.041 31.700 0.014 0.000 0.785 41 G N 1.802 110.605 108.800 0.005 0.000 2.189 41 G HA2 -0.266 3.669 3.960 -0.043 0.000 0.267 41 G HA3 -0.266 3.669 3.960 -0.043 0.000 0.267 41 G C 0.117 175.012 174.900 -0.008 0.000 0.975 41 G CA -0.051 45.049 45.100 -0.001 0.000 0.644 41 G HN 0.577 nan 8.290 nan 0.000 0.537 42 Q N -0.181 119.613 119.800 -0.010 0.000 2.240 42 Q HA 0.675 4.990 4.340 -0.043 0.000 0.260 42 Q C -0.013 175.974 176.000 -0.021 0.000 1.018 42 Q CA -0.545 55.249 55.803 -0.014 0.000 0.898 42 Q CB 1.489 30.220 28.738 -0.012 0.000 1.301 42 Q HN 0.229 nan 8.270 nan 0.000 0.469 43 S N 1.481 117.167 115.700 -0.023 0.000 2.617 43 S HA 0.334 4.778 4.470 -0.043 0.000 0.269 43 S C -2.280 172.308 174.600 -0.021 0.000 1.292 43 S CA -1.010 57.169 58.200 -0.035 0.000 1.010 43 S CB 0.320 63.501 63.200 -0.033 0.000 0.944 43 S HN 0.347 nan 8.310 nan 0.000 0.536 44 P HA 0.153 nan 4.420 nan 0.000 0.267 44 P C -0.724 176.630 177.300 0.090 0.000 1.200 44 P CA -0.005 63.107 63.100 0.020 0.000 0.772 44 P CB 0.333 31.983 31.700 -0.085 0.000 0.855 45 K N 2.903 123.396 120.400 0.155 0.000 2.443 45 K HA 0.391 4.685 4.320 -0.043 0.000 0.252 45 K C -1.047 175.669 176.600 0.194 0.000 0.933 45 K CA -1.029 55.343 56.287 0.142 0.000 0.792 45 K CB 1.025 33.550 32.500 0.040 0.000 1.185 45 K HN 0.222 nan 8.250 nan 0.000 0.425 46 L N 5.744 127.065 121.223 0.163 0.000 2.462 46 L HA 0.104 4.418 4.340 -0.043 0.000 0.272 46 L C -0.097 176.706 176.870 -0.112 0.000 1.166 46 L CA 0.630 55.422 54.840 -0.080 0.000 0.880 46 L CB 0.319 42.359 42.059 -0.031 0.000 1.142 46 L HN 0.893 nan 8.230 nan 0.000 0.473 47 L N 5.090 126.207 121.223 -0.177 0.000 2.435 47 L HA 0.320 4.634 4.340 -0.043 0.000 0.195 47 L C -0.049 176.757 176.870 -0.107 0.000 1.072 47 L CA -0.010 54.740 54.840 -0.150 0.000 0.833 47 L CB 0.171 42.135 42.059 -0.159 0.000 1.081 47 L HN 0.448 nan 8.230 nan 0.000 0.485 48 I N -0.480 120.046 120.570 -0.074 0.000 2.686 48 I HA 0.321 4.466 4.170 -0.043 0.000 0.295 48 I C -1.020 175.061 176.117 -0.058 0.000 1.114 48 I CA -0.632 60.631 61.300 -0.062 0.000 1.038 48 I CB 1.778 39.838 38.000 0.101 0.000 1.238 48 I HN 0.058 nan 8.210 nan 0.000 0.420 49 Y N 0.419 120.657 120.300 -0.104 0.000 2.669 49 Y HA 0.584 5.150 4.550 0.026 0.000 0.335 49 Y C -0.427 175.434 175.900 -0.065 0.000 1.116 49 Y CA -1.811 56.151 58.100 -0.229 0.000 1.081 49 Y CB 0.604 38.783 38.460 -0.468 0.000 1.297 49 Y HN 0.657 nan 8.280 nan 0.000 0.484 50 W N 1.100 122.501 121.300 0.169 0.000 5.692 50 W HA -0.234 4.396 4.660 -0.050 0.000 0.371 50 W C 1.218 177.758 176.519 0.034 0.000 1.354 50 W CA 1.026 58.400 57.345 0.048 0.000 0.955 50 W CB -1.491 28.012 29.460 0.073 0.000 2.465 50 W HN 1.295 nan 8.180 nan 0.000 1.554 51 A N -2.298 120.660 122.820 0.230 0.000 3.870 51 A HA -0.468 3.827 4.320 -0.043 0.000 0.246 51 A C 1.561 179.305 177.584 0.266 0.000 0.669 51 A CA 3.033 55.228 52.037 0.263 0.000 1.221 51 A CB -2.057 17.194 19.000 0.419 0.000 1.199 51 A HN 1.324 nan 8.150 nan 0.000 0.685 52 S N -2.795 113.005 115.700 0.167 0.000 2.728 52 S HA 0.383 4.828 4.470 -0.043 0.000 0.257 52 S C 0.321 174.906 174.600 -0.024 0.000 1.060 52 S CA 0.972 59.226 58.200 0.089 0.000 1.126 52 S CB 0.080 63.340 63.200 0.100 0.000 1.099 52 S HN 0.904 nan 8.310 nan 0.000 0.617 53 T N 3.547 118.015 114.554 -0.143 0.000 2.749 53 T HA 0.351 4.675 4.350 -0.043 0.000 0.295 53 T C -0.192 174.215 174.700 -0.488 0.000 0.936 53 T CA -0.329 61.556 62.100 -0.357 0.000 1.060 53 T CB 0.858 69.386 68.868 -0.568 0.000 0.904 53 T HN 0.353 nan 8.240 nan 0.000 0.500 54 R N 2.696 123.045 120.500 -0.251 0.000 2.347 54 R HA 0.148 4.462 4.340 -0.043 0.000 0.304 54 R C 0.330 176.543 176.300 -0.146 0.000 1.072 54 R CA -0.538 55.465 56.100 -0.161 0.000 0.980 54 R CB 0.477 30.745 30.300 -0.053 0.000 0.986 54 R HN 0.570 nan 8.270 nan 0.000 0.448 55 E N 2.769 122.919 120.200 -0.084 0.000 2.398 55 E HA -0.024 4.301 4.350 -0.043 0.000 0.263 55 E C -0.813 175.811 176.600 0.040 0.000 1.046 55 E CA 0.064 56.501 56.400 0.062 0.000 0.908 55 E CB 1.059 30.807 29.700 0.081 0.000 0.963 55 E HN 0.512 nan 8.360 nan 0.000 0.431 56 S N 2.817 118.559 115.700 0.070 0.000 2.546 56 S HA 0.356 4.800 4.470 -0.043 0.000 0.290 56 S C 1.068 175.686 174.600 0.029 0.000 1.290 56 S CA 0.904 59.132 58.200 0.047 0.000 1.069 56 S CB -0.454 62.777 63.200 0.051 0.000 0.846 56 S HN 1.134 nan 8.310 nan 0.000 0.495 57 G N 2.853 111.669 108.800 0.026 0.000 2.217 57 G HA2 -0.226 3.708 3.960 -0.043 0.000 0.246 57 G HA3 -0.226 3.708 3.960 -0.043 0.000 0.246 57 G C 0.081 174.995 174.900 0.023 0.000 0.990 57 G CA 0.016 45.130 45.100 0.023 0.000 0.627 57 G HN 1.065 nan 8.290 nan 0.000 0.522 58 V N 2.916 122.840 119.914 0.016 0.000 2.530 58 V HA 0.424 4.518 4.120 -0.043 0.000 0.282 58 V C -1.216 174.942 176.094 0.106 0.000 1.048 58 V CA -1.229 61.080 62.300 0.015 0.000 0.997 58 V CB 1.184 32.977 31.823 -0.050 0.000 0.987 58 V HN 0.152 nan 8.190 nan 0.000 0.477 59 P HA 0.072 nan 4.420 nan 0.000 0.268 59 P C 0.182 177.607 177.300 0.209 0.000 1.208 59 P CA -0.007 63.225 63.100 0.220 0.000 0.777 59 P CB 0.558 32.432 31.700 0.290 0.000 0.875 60 D N 0.728 121.181 120.400 0.088 0.000 2.264 60 D HA -0.126 4.489 4.640 -0.043 0.000 0.208 60 D C 1.813 178.112 176.300 -0.001 0.000 0.966 60 D CA 0.847 54.873 54.000 0.044 0.000 0.864 60 D CB -0.177 40.630 40.800 0.011 0.000 0.933 60 D HN 0.453 nan 8.370 nan 0.000 0.499 61 R N -0.240 120.217 120.500 -0.070 0.000 2.285 61 R HA -0.041 4.273 4.340 -0.043 0.000 0.213 61 R C -0.021 176.084 176.300 -0.326 0.000 1.068 61 R CA 0.427 56.389 56.100 -0.229 0.000 1.004 61 R CB -0.521 29.575 30.300 -0.340 0.000 0.873 61 R HN 0.054 nan 8.270 nan 0.000 0.467 62 F N 1.625 121.530 119.950 -0.076 0.000 2.411 62 F HA 0.307 4.811 4.527 -0.039 0.000 0.355 62 F C 0.040 175.768 175.800 -0.120 0.000 1.117 62 F CA -0.227 57.707 58.000 -0.111 0.000 1.139 62 F CB 1.884 40.837 39.000 -0.079 0.000 1.120 62 F HN -0.169 nan 8.300 nan 0.000 0.493 63 T N 2.303 116.851 114.554 -0.010 0.000 2.921 63 T HA 0.574 4.898 4.350 -0.043 0.000 0.297 63 T C -0.058 174.576 174.700 -0.110 0.000 1.013 63 T CA -0.908 61.164 62.100 -0.047 0.000 0.990 63 T CB 1.638 70.473 68.868 -0.055 0.000 1.023 63 T HN 0.765 nan 8.240 nan 0.000 0.447 64 G N 1.618 110.378 108.800 -0.067 0.000 2.379 64 G HA2 0.665 4.599 3.960 -0.043 0.000 0.327 64 G HA3 0.665 4.599 3.960 -0.043 0.000 0.327 64 G C -0.383 174.564 174.900 0.079 0.000 1.145 64 G CA -0.534 44.548 45.100 -0.030 0.000 0.905 64 G HN 0.880 nan 8.290 nan 0.000 0.466 65 S N 0.104 115.890 115.700 0.144 0.000 2.776 65 S HA 0.959 5.403 4.470 -0.043 0.000 0.292 65 S C 0.119 174.853 174.600 0.224 0.000 1.187 65 S CA -0.068 58.221 58.200 0.149 0.000 0.834 65 S CB 1.523 64.758 63.200 0.059 0.000 1.199 65 S HN 2.535 nan 8.310 nan 0.000 0.514 66 G N -0.321 108.538 108.800 0.098 0.000 2.592 66 G HA2 0.393 4.327 3.960 -0.043 0.000 0.684 66 G HA3 0.393 4.327 3.960 -0.043 0.000 0.684 66 G C -0.461 174.338 174.900 -0.169 0.000 1.291 66 G CA -0.072 44.985 45.100 -0.072 0.000 0.891 66 G HN 1.913 nan 8.290 nan 0.000 0.544 67 S N -1.432 113.947 115.700 -0.535 0.000 2.578 67 S HA 0.798 5.242 4.470 -0.043 0.000 0.272 67 S C 1.001 175.308 174.600 -0.489 0.000 1.145 67 S CA 1.341 59.322 58.200 -0.365 0.000 0.835 67 S CB 0.905 64.048 63.200 -0.095 0.000 1.104 67 S HN 3.062 nan 8.310 nan 0.000 0.458 68 G N 2.169 110.862 108.800 -0.179 0.000 2.950 68 G HA2 -0.329 3.605 3.960 -0.043 0.000 0.299 68 G HA3 -0.329 3.605 3.960 -0.043 0.000 0.299 68 G C 0.891 175.761 174.900 -0.050 0.000 1.310 68 G CA 1.439 46.482 45.100 -0.096 0.000 0.994 68 G HN 2.001 nan 8.290 nan 0.000 0.575 69 T N -2.054 112.421 114.554 -0.133 0.000 3.040 69 T HA 0.437 4.761 4.350 -0.043 0.000 0.266 69 T C 0.007 174.683 174.700 -0.041 0.000 1.005 69 T CA 1.000 63.110 62.100 0.016 0.000 0.906 69 T CB 0.639 69.517 68.868 0.017 0.000 1.082 69 T HN 0.501 nan 8.240 nan 0.000 0.531 70 D N 0.904 121.068 120.400 -0.393 0.000 2.492 70 D HA 0.544 5.158 4.640 -0.043 0.000 0.248 70 D C -1.393 174.578 176.300 -0.550 0.000 1.101 70 D CA -0.272 53.571 54.000 -0.262 0.000 0.840 70 D CB 1.733 42.445 40.800 -0.147 0.000 1.209 70 D HN 0.212 nan 8.370 nan 0.000 0.524 71 F N 0.068 120.109 119.950 0.152 0.000 2.599 71 F HA 0.434 4.940 4.527 -0.035 0.000 0.311 71 F C 0.376 176.386 175.800 0.350 0.000 1.076 71 F CA -0.587 57.562 58.000 0.248 0.000 0.937 71 F CB 2.447 41.618 39.000 0.286 0.000 1.282 71 F HN -0.077 nan 8.300 nan 0.000 0.460 72 T N 2.784 117.631 114.554 0.489 0.000 2.893 72 T HA 0.577 4.901 4.350 -0.043 0.000 0.293 72 T C -1.753 172.892 174.700 -0.091 0.000 1.027 72 T CA -0.500 61.737 62.100 0.228 0.000 0.988 72 T CB 1.930 70.843 68.868 0.075 0.000 1.043 72 T HN 0.441 nan 8.240 nan 0.000 0.461 73 L N 2.946 123.831 121.223 -0.564 0.000 2.313 73 L HA 0.710 5.024 4.340 -0.043 0.000 0.283 73 L C -0.553 176.033 176.870 -0.473 0.000 1.013 73 L CA 0.138 54.433 54.840 -0.908 0.000 0.816 73 L CB 1.462 42.456 42.059 -1.776 0.000 1.236 73 L HN 0.653 nan 8.230 nan 0.000 0.419 74 T N 6.433 120.789 114.554 -0.329 0.000 2.807 74 T HA 0.621 4.945 4.350 -0.043 0.000 0.279 74 T C -0.289 174.259 174.700 -0.253 0.000 0.993 74 T CA -0.142 61.814 62.100 -0.240 0.000 0.970 74 T CB 0.964 69.735 68.868 -0.162 0.000 0.950 74 T HN 0.424 nan 8.240 nan 0.000 0.441 75 I N 3.207 123.604 120.570 -0.289 0.000 2.382 75 I HA 0.343 4.487 4.170 -0.043 0.000 0.286 75 I C 0.629 176.578 176.117 -0.280 0.000 1.002 75 I CA -0.762 60.309 61.300 -0.381 0.000 1.135 75 I CB 1.541 39.261 38.000 -0.467 0.000 1.288 75 I HN 0.628 nan 8.210 nan 0.000 0.448 76 S N 3.050 118.594 115.700 -0.260 0.000 2.586 76 S HA 0.377 4.822 4.470 -0.043 0.000 0.274 76 S C 0.372 174.854 174.600 -0.198 0.000 1.281 76 S CA -0.613 57.475 58.200 -0.186 0.000 1.035 76 S CB 1.359 64.473 63.200 -0.143 0.000 0.962 76 S HN 0.677 nan 8.310 nan 0.000 0.512 77 S N -0.027 115.586 115.700 -0.145 0.000 3.356 77 S HA -0.118 4.327 4.470 -0.043 0.000 0.376 77 S C 0.192 174.699 174.600 -0.155 0.000 0.924 77 S CA 0.189 58.313 58.200 -0.127 0.000 1.316 77 S CB -1.971 61.164 63.200 -0.108 0.000 0.922 77 S HN 0.862 nan 8.310 nan 0.000 0.553 78 V N 2.302 122.126 119.914 -0.150 0.000 2.694 78 V HA 0.003 4.097 4.120 -0.043 0.000 0.306 78 V C 0.884 176.922 176.094 -0.093 0.000 1.054 78 V CA 0.751 62.965 62.300 -0.143 0.000 1.161 78 V CB 0.991 32.749 31.823 -0.108 0.000 0.916 78 V HN 0.680 nan 8.190 nan 0.000 0.490 79 Q N 2.911 122.669 119.800 -0.071 0.000 2.301 79 Q HA 0.566 4.880 4.340 -0.043 0.000 0.267 79 Q C 1.096 177.090 176.000 -0.010 0.000 1.035 79 Q CA -0.238 55.543 55.803 -0.037 0.000 0.856 79 Q CB 1.792 30.515 28.738 -0.025 0.000 1.337 79 Q HN 0.791 nan 8.270 nan 0.000 0.450 80 A N 1.502 124.311 122.820 -0.018 0.000 1.958 80 A HA -0.280 4.014 4.320 -0.043 0.000 0.221 80 A C 1.690 179.278 177.584 0.006 0.000 1.178 80 A CA 2.314 54.340 52.037 -0.018 0.000 0.642 80 A CB -0.606 18.373 19.000 -0.035 0.000 0.816 80 A HN 0.890 nan 8.150 nan 0.000 0.453 81 E N -0.763 119.452 120.200 0.025 0.000 2.482 81 E HA -0.120 4.204 4.350 -0.043 0.000 0.196 81 E C 0.250 176.907 176.600 0.095 0.000 1.047 81 E CA 0.819 57.246 56.400 0.046 0.000 0.869 81 E CB -0.217 29.512 29.700 0.048 0.000 0.836 81 E HN 0.458 nan 8.360 nan 0.000 0.520 82 D N 1.138 121.612 120.400 0.124 0.000 2.363 82 D HA -0.008 4.606 4.640 -0.043 0.000 0.220 82 D C 0.605 177.053 176.300 0.246 0.000 0.994 82 D CA 0.092 54.236 54.000 0.239 0.000 0.890 82 D CB -0.097 40.824 40.800 0.203 0.000 0.906 82 D HN 0.244 nan 8.370 nan 0.000 0.530 83 L N 0.925 122.228 121.223 0.133 0.000 2.660 83 L HA 0.236 4.550 4.340 -0.043 0.000 0.272 83 L C -0.193 176.723 176.870 0.076 0.000 1.194 83 L CA 0.333 55.237 54.840 0.106 0.000 0.945 83 L CB -0.161 41.921 42.059 0.039 0.000 1.212 83 L HN 0.023 nan 8.230 nan 0.000 0.490 84 A N 3.667 126.535 122.820 0.080 0.000 2.522 84 A HA 0.616 4.910 4.320 -0.043 0.000 0.291 84 A C -1.460 176.056 177.584 -0.112 0.000 1.039 84 A CA -0.456 51.516 52.037 -0.108 0.000 0.643 84 A CB 0.572 19.335 19.000 -0.395 0.000 1.310 84 A HN 0.480 nan 8.150 nan 0.000 0.436 85 V N 0.965 120.758 119.914 -0.201 0.000 2.439 85 V HA 0.484 4.579 4.120 -0.043 0.000 0.282 85 V C -1.111 174.750 176.094 -0.389 0.000 1.039 85 V CA -0.115 62.059 62.300 -0.209 0.000 0.913 85 V CB 0.778 32.469 31.823 -0.218 0.000 0.983 85 V HN 0.670 nan 8.190 nan 0.000 0.460 86 Y N 3.970 124.194 120.300 -0.126 0.000 2.331 86 Y HA 0.596 5.119 4.550 -0.045 0.000 0.338 86 Y C -0.459 175.439 175.900 -0.003 0.000 0.992 86 Y CA -0.494 57.647 58.100 0.069 0.000 1.121 86 Y CB 1.387 39.965 38.460 0.196 0.000 1.184 86 Y HN 0.530 nan 8.280 nan 0.000 0.469 87 Y N 2.224 122.801 120.300 0.462 0.000 2.364 87 Y HA 0.485 5.009 4.550 -0.043 0.000 0.340 87 Y C 0.252 176.314 175.900 0.270 0.000 0.975 87 Y CA -1.268 57.045 58.100 0.355 0.000 1.089 87 Y CB 1.226 39.884 38.460 0.330 0.000 1.192 87 Y HN 0.743 nan 8.280 nan 0.000 0.454 88 c N 2.284 120.894 118.600 0.016 0.000 2.362 88 c HA 0.833 5.377 4.570 -0.043 0.000 0.363 88 c C -0.524 173.457 174.090 -0.183 0.000 1.220 88 c CA -0.973 55.037 56.329 -0.532 0.000 2.379 88 c CB 1.105 42.891 42.510 -1.207 0.000 2.351 88 c HN 0.932 nan 8.230 nan 0.000 0.582 89 K N 1.803 122.016 120.400 -0.311 0.000 2.565 89 K HA 0.339 4.633 4.320 -0.043 0.000 0.251 89 K C -1.192 175.222 176.600 -0.311 0.000 0.956 89 K CA -0.008 56.059 56.287 -0.366 0.000 0.809 89 K CB 1.781 33.931 32.500 -0.583 0.000 1.267 89 K HN 0.997 nan 8.250 nan 0.000 0.438 90 Q N 1.249 120.896 119.800 -0.256 0.000 2.259 90 Q HA 0.343 4.658 4.340 -0.043 0.000 0.249 90 Q C -0.224 175.725 176.000 -0.086 0.000 0.914 90 Q CA -0.160 55.562 55.803 -0.135 0.000 0.904 90 Q CB 1.620 30.316 28.738 -0.071 0.000 1.213 90 Q HN 0.476 nan 8.270 nan 0.000 0.428 91 S N 0.734 116.468 115.700 0.057 0.000 2.952 91 S HA 0.098 4.542 4.470 -0.043 0.000 0.251 91 S C 0.270 174.945 174.600 0.125 0.000 1.021 91 S CA -0.502 57.747 58.200 0.082 0.000 1.067 91 S CB -0.394 62.864 63.200 0.098 0.000 1.002 91 S HN 0.657 nan 8.310 nan 0.000 0.574 92 Y N 3.027 123.293 120.300 -0.056 0.000 2.263 92 Y HA 0.243 4.768 4.550 -0.041 0.000 0.292 92 Y C 0.662 176.429 175.900 -0.221 0.000 1.130 92 Y CA 1.048 58.972 58.100 -0.293 0.000 1.179 92 Y CB 0.039 38.395 38.460 -0.173 0.000 0.998 92 Y HN 0.529 nan 8.280 nan 0.000 0.532 93 N N 0.682 119.361 118.700 -0.036 0.000 2.577 93 N HA 0.306 5.021 4.740 -0.043 0.000 0.275 93 N C -0.896 174.585 175.510 -0.048 0.000 1.091 93 N CA -0.151 52.853 53.050 -0.076 0.000 0.843 93 N CB 0.459 38.958 38.487 0.020 0.000 1.295 93 N HN 0.244 nan 8.380 nan 0.000 0.530 94 L N 0.102 121.284 121.223 -0.068 0.000 7.010 94 L HA -0.371 3.943 4.340 -0.043 0.000 0.053 94 L C -0.471 176.363 176.870 -0.060 0.000 1.604 94 L CA 0.993 55.801 54.840 -0.053 0.000 1.640 94 L CB -0.797 41.238 42.059 -0.040 0.000 2.749 94 L HN 0.590 nan 8.230 nan 0.000 1.088 95 R N -1.100 119.355 120.500 -0.075 0.000 2.725 95 R HA 0.729 5.044 4.340 -0.043 0.000 0.277 95 R C -1.386 174.822 176.300 -0.154 0.000 0.987 95 R CA -0.416 55.596 56.100 -0.146 0.000 0.901 95 R CB 2.189 32.366 30.300 -0.204 0.000 1.207 95 R HN 0.489 nan 8.270 nan 0.000 0.463 96 T N 1.964 116.378 114.554 -0.234 0.000 3.109 96 T HA 0.460 4.785 4.350 -0.043 0.000 0.311 96 T C -1.010 173.540 174.700 -0.250 0.000 1.011 96 T CA -0.633 61.377 62.100 -0.150 0.000 1.026 96 T CB 0.562 69.397 68.868 -0.054 0.000 1.047 96 T HN 0.202 nan 8.240 nan 0.000 0.448 97 F N 1.556 121.470 119.950 -0.059 0.000 2.375 97 F HA 0.605 5.110 4.527 -0.037 0.000 0.333 97 F C 1.473 177.286 175.800 0.021 0.000 1.104 97 F CA -0.146 57.828 58.000 -0.043 0.000 1.149 97 F CB 0.806 39.732 39.000 -0.124 0.000 1.190 97 F HN 0.720 nan 8.300 nan 0.000 0.533 98 G N 0.458 109.406 108.800 0.246 0.000 2.588 98 G HA2 0.364 4.298 3.960 -0.043 0.000 0.278 98 G HA3 0.364 4.298 3.960 -0.043 0.000 0.278 98 G C 0.993 176.078 174.900 0.307 0.000 1.307 98 G CA -0.273 44.949 45.100 0.204 0.000 1.016 98 G HN 0.896 nan 8.290 nan 0.000 0.503 99 G N -1.674 107.258 108.800 0.220 0.000 2.712 99 G HA2 0.481 4.415 3.960 -0.043 0.000 0.212 99 G HA3 0.481 4.415 3.960 -0.043 0.000 0.212 99 G C 0.952 175.972 174.900 0.200 0.000 1.142 99 G CA 0.944 46.174 45.100 0.217 0.000 0.789 99 G HN 1.966 nan 8.290 nan 0.000 0.535 100 G N -1.595 107.269 108.800 0.106 0.000 2.692 100 G HA2 0.092 4.027 3.960 -0.043 0.000 0.686 100 G HA3 0.092 4.027 3.960 -0.043 0.000 0.686 100 G C -0.570 174.288 174.900 -0.070 0.000 1.243 100 G CA -0.364 44.590 45.100 -0.244 0.000 0.782 100 G HN 0.528 nan 8.290 nan 0.000 0.625 101 T N 1.495 116.033 114.554 -0.026 0.000 2.792 101 T HA 0.536 4.861 4.350 -0.043 0.000 0.280 101 T C 0.313 175.062 174.700 0.081 0.000 0.990 101 T CA -0.495 61.649 62.100 0.073 0.000 0.960 101 T CB 1.480 70.439 68.868 0.151 0.000 0.939 101 T HN 0.708 nan 8.240 nan 0.000 0.439 102 K N 3.872 124.310 120.400 0.064 0.000 2.267 102 K HA 0.438 4.732 4.320 -0.043 0.000 0.282 102 K C -0.799 175.873 176.600 0.119 0.000 1.078 102 K CA -0.747 55.586 56.287 0.077 0.000 0.903 102 K CB 0.322 32.852 32.500 0.049 0.000 1.111 102 K HN 0.323 nan 8.250 nan 0.000 0.475 103 L N 4.386 125.720 121.223 0.185 0.000 2.257 103 L HA 0.340 4.655 4.340 -0.043 0.000 0.290 103 L C -0.790 176.166 176.870 0.144 0.000 1.044 103 L CA 0.348 55.292 54.840 0.173 0.000 0.810 103 L CB 0.979 43.191 42.059 0.254 0.000 1.193 103 L HN 0.698 nan 8.230 nan 0.000 0.425 104 E N 4.274 124.544 120.200 0.117 0.000 2.264 104 E HA 0.567 4.892 4.350 -0.043 0.000 0.260 104 E C -1.364 175.297 176.600 0.101 0.000 0.961 104 E CA -0.990 55.482 56.400 0.120 0.000 0.834 104 E CB 2.044 31.845 29.700 0.167 0.000 1.230 104 E HN 0.515 nan 8.360 nan 0.000 0.412 105 L N 1.615 122.891 121.223 0.088 0.000 2.313 105 L HA 0.448 4.763 4.340 -0.043 0.000 0.283 105 L C -0.106 176.796 176.870 0.052 0.000 1.013 105 L CA -0.681 54.183 54.840 0.040 0.000 0.816 105 L CB 1.230 43.279 42.059 -0.017 0.000 1.236 105 L HN 0.245 nan 8.230 nan 0.000 0.419 106 K N 3.942 124.358 120.400 0.026 0.000 2.249 106 K HA 0.526 4.820 4.320 -0.043 0.000 0.280 106 K C -0.396 176.057 176.600 -0.244 0.000 1.033 106 K CA -0.390 55.892 56.287 -0.009 0.000 0.946 106 K CB 0.851 33.386 32.500 0.059 0.000 1.005 106 K HN 0.732 nan 8.250 nan 0.000 0.469 107 R N 1.628 121.753 120.500 -0.626 0.000 2.846 107 R HA 0.622 4.936 4.340 -0.043 0.000 0.263 107 R C -1.313 174.719 176.300 -0.447 0.000 1.080 107 R CA -1.115 54.675 56.100 -0.517 0.000 0.961 107 R CB 0.596 30.583 30.300 -0.521 0.000 1.231 107 R HN 0.459 nan 8.270 nan 0.000 0.465 108 A N 1.023 123.715 122.820 -0.214 0.000 2.445 108 A HA 0.196 4.491 4.320 -0.043 0.000 0.242 108 A C -0.623 176.993 177.584 0.053 0.000 1.075 108 A CA -0.182 51.825 52.037 -0.050 0.000 0.777 108 A CB -0.184 18.806 19.000 -0.016 0.000 1.013 108 A HN 0.652 nan 8.150 nan 0.000 0.493 109 D N 0.541 121.057 120.400 0.193 0.000 2.525 109 D HA 0.401 5.015 4.640 -0.043 0.000 0.235 109 D C 0.153 176.615 176.300 0.271 0.000 1.137 109 D CA 1.649 55.847 54.000 0.329 0.000 0.868 109 D CB 0.692 41.643 40.800 0.251 0.000 1.180 109 D HN 0.759 nan 8.370 nan 0.000 0.465 110 A N 1.256 124.296 122.820 0.367 0.000 2.398 110 A HA 0.689 4.983 4.320 -0.043 0.000 0.301 110 A C -0.392 177.352 177.584 0.267 0.000 1.041 110 A CA -0.702 51.492 52.037 0.262 0.000 0.711 110 A CB 1.451 20.578 19.000 0.211 0.000 1.240 110 A HN 0.555 nan 8.150 nan 0.000 0.420 111 A N 3.811 126.739 122.820 0.181 0.000 2.425 111 A HA 0.696 4.990 4.320 -0.043 0.000 0.249 111 A C -2.242 175.379 177.584 0.062 0.000 1.084 111 A CA -1.203 50.901 52.037 0.111 0.000 0.781 111 A CB -0.329 18.729 19.000 0.098 0.000 1.019 111 A HN 0.595 nan 8.150 nan 0.000 0.490 112 P HA 0.219 nan 4.420 nan 0.000 0.278 112 P C -0.504 176.813 177.300 0.028 0.000 1.238 112 P CA -0.010 63.100 63.100 0.016 0.000 0.794 112 P CB 0.761 32.323 31.700 -0.230 0.000 0.955 113 T N 2.103 116.703 114.554 0.076 0.000 2.728 113 T HA 0.303 4.627 4.350 -0.043 0.000 0.296 113 T C 0.108 174.847 174.700 0.066 0.000 0.940 113 T CA -0.253 61.883 62.100 0.060 0.000 1.013 113 T CB 0.193 69.104 68.868 0.073 0.000 0.912 113 T HN 0.089 nan 8.240 nan 0.000 0.484 114 V N 3.640 123.568 119.914 0.024 0.000 2.435 114 V HA 0.598 4.692 4.120 -0.043 0.000 0.290 114 V C 0.071 176.165 176.094 0.001 0.000 1.030 114 V CA -0.687 61.618 62.300 0.008 0.000 0.881 114 V CB 1.757 33.542 31.823 -0.062 0.000 0.983 114 V HN 0.907 nan 8.190 nan 0.000 0.445 115 S N 4.799 120.513 115.700 0.024 0.000 2.557 115 S HA 0.678 5.122 4.470 -0.043 0.000 0.291 115 S C -0.653 173.784 174.600 -0.272 0.000 1.116 115 S CA -0.405 57.722 58.200 -0.121 0.000 0.992 115 S CB 1.928 65.142 63.200 0.023 0.000 1.028 115 S HN 0.694 nan 8.310 nan 0.000 0.484 116 I N 2.774 123.082 120.570 -0.437 0.000 2.493 116 I HA 0.669 4.813 4.170 -0.043 0.000 0.298 116 I C -1.856 173.905 176.117 -0.593 0.000 0.998 116 I CA -1.056 60.086 61.300 -0.263 0.000 1.137 116 I CB 0.887 38.922 38.000 0.057 0.000 1.310 116 I HN 0.565 nan 8.210 nan 0.000 0.445 117 F N 6.812 126.778 119.950 0.026 0.000 2.539 117 F HA 0.536 5.038 4.527 -0.043 0.000 0.318 117 F C -2.352 173.335 175.800 -0.188 0.000 1.135 117 F CA -2.135 55.789 58.000 -0.125 0.000 0.915 117 F CB 1.411 40.304 39.000 -0.178 0.000 1.176 117 F HN 0.258 nan 8.300 nan 0.000 0.440 118 P HA 0.282 nan 4.420 nan 0.000 0.276 118 P C -2.625 174.497 177.300 -0.297 0.000 1.252 118 P CA -1.520 61.243 63.100 -0.560 0.000 0.802 118 P CB 0.063 31.164 31.700 -0.999 0.000 1.035 119 P HA 0.018 nan 4.420 nan 0.000 0.267 119 P C -0.021 177.139 177.300 -0.233 0.000 1.200 119 P CA 0.216 63.103 63.100 -0.354 0.000 0.772 119 P CB 0.049 31.391 31.700 -0.596 0.000 0.855 120 S N 0.602 116.202 115.700 -0.167 0.000 2.603 120 S HA 0.108 4.552 4.470 -0.043 0.000 0.268 120 S C 1.461 176.005 174.600 -0.094 0.000 1.317 120 S CA 0.179 58.312 58.200 -0.111 0.000 1.012 120 S CB 0.480 63.626 63.200 -0.090 0.000 0.926 120 S HN 0.496 nan 8.310 nan 0.000 0.539 121 S N 1.009 116.673 115.700 -0.060 0.000 2.402 121 S HA -0.175 4.269 4.470 -0.043 0.000 0.229 121 S C 1.687 176.264 174.600 -0.038 0.000 1.021 121 S CA 0.862 59.040 58.200 -0.038 0.000 0.974 121 S CB -0.794 62.395 63.200 -0.019 0.000 0.800 121 S HN 0.884 nan 8.310 nan 0.000 0.484 122 E N 1.749 121.924 120.200 -0.041 0.000 2.110 122 E HA -0.283 4.041 4.350 -0.043 0.000 0.193 122 E C 2.175 178.748 176.600 -0.045 0.000 0.988 122 E CA 1.380 57.758 56.400 -0.038 0.000 0.804 122 E CB -0.646 29.033 29.700 -0.035 0.000 0.745 122 E HN 0.798 nan 8.360 nan 0.000 0.458 123 Q N 0.818 120.579 119.800 -0.064 0.000 2.083 123 Q HA -0.055 4.259 4.340 -0.043 0.000 0.198 123 Q C 2.546 178.505 176.000 -0.069 0.000 0.969 123 Q CA 0.712 56.471 55.803 -0.074 0.000 0.838 123 Q CB -0.014 28.662 28.738 -0.104 0.000 0.900 123 Q HN 0.311 nan 8.270 nan 0.000 0.436 124 L N 0.213 121.391 121.223 -0.074 0.000 2.079 124 L HA -0.186 4.128 4.340 -0.043 0.000 0.210 124 L C 2.391 179.250 176.870 -0.017 0.000 1.081 124 L CA 1.484 56.296 54.840 -0.047 0.000 0.752 124 L CB -0.511 41.533 42.059 -0.025 0.000 0.896 124 L HN 0.255 nan 8.230 nan 0.000 0.433 125 T N -1.083 113.460 114.554 -0.018 0.000 2.881 125 T HA -0.140 4.184 4.350 -0.043 0.000 0.270 125 T C 1.905 176.599 174.700 -0.010 0.000 1.068 125 T CA 1.546 63.641 62.100 -0.009 0.000 1.131 125 T CB -0.175 68.687 68.868 -0.011 0.000 0.871 125 T HN 0.533 nan 8.240 nan 0.000 0.479 126 S N -0.082 115.607 115.700 -0.018 0.000 2.575 126 S HA 0.407 4.851 4.470 -0.043 0.000 0.215 126 S C 1.730 176.321 174.600 -0.015 0.000 0.966 126 S CA 0.502 58.692 58.200 -0.017 0.000 0.911 126 S CB 0.054 63.240 63.200 -0.023 0.000 0.780 126 S HN 0.656 nan 8.310 nan 0.000 0.514 127 G N -0.176 108.617 108.800 -0.012 0.000 2.176 127 G HA2 -0.054 3.881 3.960 -0.043 0.000 0.232 127 G HA3 -0.054 3.881 3.960 -0.043 0.000 0.232 127 G C 0.317 175.209 174.900 -0.013 0.000 0.986 127 G CA -0.296 44.801 45.100 -0.004 0.000 0.643 127 G HN 1.101 nan 8.290 nan 0.000 0.522 128 G N -0.756 108.022 108.800 -0.037 0.000 2.471 128 G HA2 0.840 4.774 3.960 -0.043 0.000 0.332 128 G HA3 0.840 4.774 3.960 -0.043 0.000 0.332 128 G C -0.268 174.566 174.900 -0.110 0.000 1.176 128 G CA -0.075 44.990 45.100 -0.059 0.000 0.949 128 G HN 1.660 nan 8.290 nan 0.000 0.488 129 A N 0.730 123.460 122.820 -0.150 0.000 2.679 129 A HA 0.649 4.943 4.320 -0.043 0.000 0.288 129 A C -0.226 177.180 177.584 -0.296 0.000 1.160 129 A CA -0.450 51.408 52.037 -0.297 0.000 0.763 129 A CB 0.810 19.588 19.000 -0.369 0.000 1.270 129 A HN 0.656 nan 8.150 nan 0.000 0.417 130 S N 0.890 116.427 115.700 -0.271 0.000 2.457 130 S HA 0.562 5.006 4.470 -0.043 0.000 0.289 130 S C 0.041 174.483 174.600 -0.263 0.000 1.163 130 S CA -0.463 57.593 58.200 -0.239 0.000 1.078 130 S CB 1.390 64.490 63.200 -0.166 0.000 0.987 130 S HN 0.598 nan 8.310 nan 0.000 0.482 131 V N 4.102 123.846 119.914 -0.283 0.000 2.398 131 V HA 0.490 4.585 4.120 -0.043 0.000 0.286 131 V C -0.200 175.842 176.094 -0.087 0.000 1.026 131 V CA -0.637 61.553 62.300 -0.182 0.000 0.868 131 V CB 1.451 33.119 31.823 -0.259 0.000 0.982 131 V HN 0.658 nan 8.190 nan 0.000 0.443 132 V N 3.634 123.614 119.914 0.111 0.000 2.555 132 V HA 0.474 4.568 4.120 -0.043 0.000 0.302 132 V C -0.316 175.933 176.094 0.259 0.000 1.038 132 V CA -0.513 61.856 62.300 0.116 0.000 0.887 132 V CB 1.921 33.649 31.823 -0.158 0.000 0.991 132 V HN 1.000 nan 8.190 nan 0.000 0.434 133 c N 5.864 124.606 118.600 0.236 0.000 2.369 133 c HA 0.746 5.291 4.570 -0.043 0.000 0.322 133 c C -0.818 173.295 174.090 0.038 0.000 1.258 133 c CA -0.624 55.751 56.329 0.077 0.000 1.487 133 c CB 0.002 42.461 42.510 -0.085 0.000 2.165 133 c HN 0.662 nan 8.230 nan 0.000 0.483 134 F N 5.808 125.879 119.950 0.202 0.000 2.420 134 F HA 0.664 5.166 4.527 -0.042 0.000 0.342 134 F C -0.057 175.778 175.800 0.057 0.000 1.113 134 F CA -1.055 57.028 58.000 0.138 0.000 1.059 134 F CB 1.292 40.419 39.000 0.212 0.000 1.128 134 F HN 0.261 nan 8.300 nan 0.000 0.475 135 L N 4.798 126.166 121.223 0.242 0.000 2.353 135 L HA 0.408 4.722 4.340 -0.043 0.000 0.270 135 L C -0.493 176.556 176.870 0.299 0.000 1.003 135 L CA -0.349 54.572 54.840 0.135 0.000 0.862 135 L CB 0.584 42.594 42.059 -0.082 0.000 1.221 135 L HN 0.404 nan 8.230 nan 0.000 0.430 136 N N 3.109 121.957 118.700 0.248 0.000 2.361 136 N HA 0.411 5.125 4.740 -0.043 0.000 0.302 136 N C -0.344 175.290 175.510 0.207 0.000 1.074 136 N CA -0.512 52.656 53.050 0.197 0.000 0.850 136 N CB 1.597 40.138 38.487 0.090 0.000 1.228 136 N HN 0.380 nan 8.380 nan 0.000 0.491 137 N N 0.539 119.298 118.700 0.098 0.000 2.771 137 N HA -0.188 4.527 4.740 -0.043 0.000 0.249 137 N C -1.005 174.583 175.510 0.130 0.000 1.069 137 N CA 0.662 53.741 53.050 0.048 0.000 0.688 137 N CB -1.703 36.815 38.487 0.050 0.000 0.928 137 N HN 0.493 nan 8.380 nan 0.000 0.551 138 F N -1.469 118.529 119.950 0.079 0.000 2.594 138 F HA 0.847 5.349 4.527 -0.042 0.000 0.335 138 F C -0.363 175.604 175.800 0.279 0.000 1.058 138 F CA -1.337 56.695 58.000 0.052 0.000 0.981 138 F CB 1.253 40.111 39.000 -0.237 0.000 1.289 138 F HN 0.002 nan 8.300 nan 0.000 0.490 139 Y N 1.360 121.903 120.300 0.404 0.000 2.480 139 Y HA 0.509 5.033 4.550 -0.043 0.000 0.329 139 Y C -3.001 173.237 175.900 0.564 0.000 1.127 139 Y CA -2.225 56.138 58.100 0.438 0.000 1.037 139 Y CB 2.322 40.929 38.460 0.244 0.000 1.320 139 Y HN 0.445 nan 8.280 nan 0.000 0.446 140 P HA 0.233 nan 4.420 nan 0.000 0.307 140 P C 0.074 177.381 177.300 0.012 0.000 1.306 140 P CA -0.219 62.493 63.100 -0.647 0.000 0.742 140 P CB 1.017 32.442 31.700 -0.458 0.000 1.349 141 K N -0.592 119.627 120.400 -0.302 0.000 2.155 141 K HA -0.099 4.195 4.320 -0.043 0.000 0.203 141 K C 0.337 177.029 176.600 0.153 0.000 1.052 141 K CA 0.777 56.860 56.287 -0.341 0.000 0.948 141 K CB -0.489 31.421 32.500 -0.985 0.000 0.728 141 K HN 0.385 nan 8.250 nan 0.000 0.448 142 D N 0.993 121.415 120.400 0.038 0.000 2.450 142 D HA 0.111 4.725 4.640 -0.043 0.000 0.247 142 D C -0.797 175.640 176.300 0.227 0.000 1.162 142 D CA 0.524 54.562 54.000 0.064 0.000 0.879 142 D CB 0.353 41.130 40.800 -0.039 0.000 1.163 142 D HN 0.222 nan 8.370 nan 0.000 0.472 143 I N 1.766 122.488 120.570 0.253 0.000 2.828 143 I HA 0.528 4.672 4.170 -0.043 0.000 0.295 143 I C -1.822 174.391 176.117 0.160 0.000 1.459 143 I CA -0.595 60.815 61.300 0.184 0.000 1.015 143 I CB 1.647 39.641 38.000 -0.011 0.000 1.345 143 I HN 0.492 nan 8.210 nan 0.000 0.449 144 A N 6.195 129.045 122.820 0.050 0.000 2.355 144 A HA 0.839 5.133 4.320 -0.043 0.000 0.317 144 A C -1.584 175.971 177.584 -0.048 0.000 1.094 144 A CA -0.497 51.561 52.037 0.034 0.000 0.764 144 A CB 1.708 20.721 19.000 0.022 0.000 1.230 144 A HN 0.396 nan 8.150 nan 0.000 0.448 145 V N 2.676 122.557 119.914 -0.056 0.000 2.448 145 V HA 0.429 4.523 4.120 -0.043 0.000 0.295 145 V C -0.074 175.937 176.094 -0.138 0.000 1.025 145 V CA -0.612 61.590 62.300 -0.162 0.000 0.859 145 V CB 1.693 33.389 31.823 -0.211 0.000 0.988 145 V HN 0.858 nan 8.190 nan 0.000 0.431 146 K N 3.625 123.899 120.400 -0.209 0.000 2.358 146 K HA 0.409 4.703 4.320 -0.043 0.000 0.260 146 K C -1.530 174.942 176.600 -0.213 0.000 0.956 146 K CA -0.474 55.738 56.287 -0.124 0.000 0.834 146 K CB 1.733 34.183 32.500 -0.083 0.000 1.102 146 K HN 0.622 nan 8.250 nan 0.000 0.431 147 W N 3.149 124.439 121.300 -0.016 0.000 2.390 147 W HA 0.314 4.948 4.660 -0.043 0.000 0.312 147 W C 0.136 176.630 176.519 -0.042 0.000 1.123 147 W CA -0.499 56.835 57.345 -0.017 0.000 1.202 147 W CB 1.137 30.599 29.460 0.005 0.000 1.251 147 W HN 0.173 nan 8.180 nan 0.000 0.511 148 K N 4.294 124.808 120.400 0.190 0.000 2.378 148 K HA 0.611 4.905 4.320 -0.043 0.000 0.252 148 K C -1.018 175.556 176.600 -0.043 0.000 0.931 148 K CA -0.876 55.436 56.287 0.041 0.000 0.794 148 K CB 2.271 34.755 32.500 -0.026 0.000 1.181 148 K HN 0.349 nan 8.250 nan 0.000 0.425 149 I N 2.514 122.979 120.570 -0.176 0.000 2.410 149 I HA 0.111 4.255 4.170 -0.043 0.000 0.286 149 I C -0.611 175.280 176.117 -0.376 0.000 1.009 149 I CA -0.477 60.561 61.300 -0.438 0.000 1.111 149 I CB 1.673 39.331 38.000 -0.570 0.000 1.262 149 I HN 0.673 nan 8.210 nan 0.000 0.443 150 D N 5.349 125.538 120.400 -0.351 0.000 2.751 150 D HA -0.199 4.416 4.640 -0.043 0.000 0.233 150 D C 1.146 177.369 176.300 -0.127 0.000 1.149 150 D CA 1.799 55.687 54.000 -0.187 0.000 0.682 150 D CB -0.823 39.925 40.800 -0.086 0.000 1.068 150 D HN 1.136 nan 8.370 nan 0.000 0.429 151 G N -1.748 106.976 108.800 -0.127 0.000 2.225 151 G HA2 -0.308 3.626 3.960 -0.043 0.000 0.254 151 G HA3 -0.308 3.626 3.960 -0.043 0.000 0.254 151 G C 0.430 175.287 174.900 -0.071 0.000 0.988 151 G CA 0.439 45.488 45.100 -0.084 0.000 0.625 151 G HN 0.594 nan 8.290 nan 0.000 0.527 152 S N 0.955 116.603 115.700 -0.088 0.000 2.438 152 S HA 0.491 4.935 4.470 -0.043 0.000 0.293 152 S C 0.162 174.728 174.600 -0.056 0.000 1.141 152 S CA -0.403 57.758 58.200 -0.067 0.000 1.080 152 S CB 1.830 64.989 63.200 -0.069 0.000 0.978 152 S HN 0.529 nan 8.310 nan 0.000 0.479 153 E N 2.003 122.188 120.200 -0.024 0.000 2.442 153 E HA 0.091 4.415 4.350 -0.043 0.000 0.262 153 E C 0.168 176.777 176.600 0.015 0.000 1.004 153 E CA 0.083 56.488 56.400 0.008 0.000 0.928 153 E CB 0.524 30.231 29.700 0.013 0.000 0.937 153 E HN 0.405 nan 8.360 nan 0.000 0.446 157 G N -0.225 108.563 108.800 -0.019 0.000 2.143 157 G HA2 -0.227 3.708 3.960 -0.043 0.000 0.248 157 G HA3 -0.227 3.708 3.960 -0.043 0.000 0.248 157 G C -0.485 174.369 174.900 -0.076 0.000 0.991 157 G CA 0.277 45.348 45.100 -0.048 0.000 0.689 157 G HN 0.380 nan 8.290 nan 0.000 0.522 158 V N 1.117 121.015 119.914 -0.027 0.000 2.384 158 V HA 0.705 4.799 4.120 -0.043 0.000 0.287 158 V C 0.394 176.523 176.094 0.058 0.000 1.020 158 V CA -0.615 61.686 62.300 0.001 0.000 0.850 158 V CB 1.699 33.581 31.823 0.099 0.000 0.987 158 V HN 0.303 nan 8.190 nan 0.000 0.436 159 L N 5.519 126.778 121.223 0.060 0.000 2.356 159 L HA 0.625 4.939 4.340 -0.043 0.000 0.277 159 L C -0.419 176.513 176.870 0.103 0.000 0.996 159 L CA -0.498 54.391 54.840 0.081 0.000 0.822 159 L CB 2.027 44.118 42.059 0.054 0.000 1.256 159 L HN 0.560 nan 8.230 nan 0.000 0.413 160 N N 1.382 120.155 118.700 0.122 0.000 2.384 160 N HA 0.558 5.272 4.740 -0.043 0.000 0.301 160 N C -1.051 174.530 175.510 0.118 0.000 1.133 160 N CA -0.459 52.632 53.050 0.068 0.000 0.853 160 N CB 2.321 40.827 38.487 0.030 0.000 1.241 160 N HN 0.450 nan 8.380 nan 0.000 0.502 161 S N 0.618 116.329 115.700 0.018 0.000 2.603 161 S HA 0.412 4.857 4.470 -0.043 0.000 0.274 161 S C -1.708 172.950 174.600 0.096 0.000 1.168 161 S CA -0.778 57.519 58.200 0.163 0.000 0.963 161 S CB 0.617 63.898 63.200 0.136 0.000 1.078 161 S HN 0.426 nan 8.310 nan 0.000 0.477 162 W N 3.767 125.135 121.300 0.114 0.000 2.438 162 W HA 0.335 4.969 4.660 -0.043 0.000 0.324 162 W C 0.886 177.469 176.519 0.107 0.000 1.119 162 W CA -0.620 56.799 57.345 0.124 0.000 1.221 162 W CB 1.860 31.376 29.460 0.093 0.000 1.253 162 W HN 0.808 nan 8.180 nan 0.000 0.555 163 T N -0.796 113.936 114.554 0.296 0.000 2.788 163 T HA 0.093 4.417 4.350 -0.043 0.000 0.287 163 T C 0.224 175.079 174.700 0.259 0.000 1.007 163 T CA -0.704 61.516 62.100 0.200 0.000 1.005 163 T CB 1.156 70.082 68.868 0.098 0.000 1.012 163 T HN 0.240 nan 8.240 nan 0.000 0.530 164 D N 0.781 121.277 120.400 0.160 0.000 2.368 164 D HA 0.050 4.664 4.640 -0.043 0.000 0.240 164 D C 0.457 176.789 176.300 0.054 0.000 1.169 164 D CA -0.040 54.044 54.000 0.140 0.000 0.906 164 D CB 0.530 41.372 40.800 0.069 0.000 1.187 164 D HN 0.665 nan 8.370 nan 0.000 0.435 165 Q N 0.865 120.626 119.800 -0.064 0.000 2.349 165 Q HA -0.065 4.250 4.340 -0.043 0.000 0.287 165 Q C -0.188 175.684 176.000 -0.214 0.000 1.044 165 Q CA 0.069 55.624 55.803 -0.413 0.000 0.918 165 Q CB 0.668 29.129 28.738 -0.461 0.000 1.242 165 Q HN 0.308 nan 8.270 nan 0.000 0.405 166 D N 1.666 121.925 120.400 -0.234 0.000 2.389 166 D HA -0.003 4.611 4.640 -0.043 0.000 0.247 166 D C -0.038 176.201 176.300 -0.101 0.000 1.128 166 D CA 0.225 54.145 54.000 -0.132 0.000 0.884 166 D CB 1.293 42.021 40.800 -0.121 0.000 1.194 166 D HN 0.595 nan 8.370 nan 0.000 0.441 167 S N 2.628 118.291 115.700 -0.062 0.000 2.481 167 S HA -0.134 4.310 4.470 -0.043 0.000 0.231 167 S C 1.548 176.127 174.600 -0.035 0.000 0.996 167 S CA 0.948 59.125 58.200 -0.038 0.000 0.942 167 S CB 0.179 63.368 63.200 -0.020 0.000 0.768 167 S HN 0.621 nan 8.310 nan 0.000 0.520 168 K N 1.122 121.496 120.400 -0.044 0.000 2.286 168 K HA 0.127 4.422 4.320 -0.043 0.000 0.203 168 K C 0.934 177.505 176.600 -0.049 0.000 1.078 168 K CA 1.021 57.285 56.287 -0.038 0.000 0.957 168 K CB -0.250 32.232 32.500 -0.030 0.000 1.018 168 K HN 0.202 nan 8.250 nan 0.000 0.484 169 D N 0.082 120.445 120.400 -0.061 0.000 2.398 169 D HA 0.110 4.724 4.640 -0.043 0.000 0.210 169 D C -0.187 176.054 176.300 -0.099 0.000 1.094 169 D CA 0.075 54.035 54.000 -0.068 0.000 0.839 169 D CB 0.653 41.423 40.800 -0.050 0.000 0.963 169 D HN 0.142 nan 8.370 nan 0.000 0.506 170 S N -0.991 114.636 115.700 -0.122 0.000 3.380 170 S HA -0.211 4.233 4.470 -0.043 0.000 0.300 170 S C 0.664 175.146 174.600 -0.197 0.000 1.255 170 S CA 1.134 59.233 58.200 -0.168 0.000 0.963 170 S CB -2.766 60.336 63.200 -0.163 0.000 1.106 170 S HN 0.835 nan 8.310 nan 0.000 0.629 171 T N -0.986 113.467 114.554 -0.168 0.000 2.847 171 T HA 0.667 4.991 4.350 -0.043 0.000 0.279 171 T C -0.063 174.417 174.700 -0.367 0.000 0.984 171 T CA -0.491 61.523 62.100 -0.143 0.000 0.988 171 T CB 0.721 69.548 68.868 -0.067 0.000 1.040 171 T HN 0.205 nan 8.240 nan 0.000 0.528 172 Y N -0.617 119.506 120.300 -0.295 0.000 2.567 172 Y HA 0.641 5.165 4.550 -0.043 0.000 0.333 172 Y C 0.767 176.279 175.900 -0.646 0.000 1.106 172 Y CA -0.786 57.059 58.100 -0.425 0.000 1.157 172 Y CB 2.333 40.499 38.460 -0.490 0.000 1.277 172 Y HN 0.771 nan 8.280 nan 0.000 0.490 173 S N 1.950 117.562 115.700 -0.146 0.000 2.667 173 S HA 0.708 5.152 4.470 -0.043 0.000 0.292 173 S C -1.425 173.238 174.600 0.104 0.000 1.126 173 S CA -0.890 57.305 58.200 -0.010 0.000 0.881 173 S CB 2.119 65.319 63.200 0.000 0.000 1.132 173 S HN 0.594 nan 8.310 nan 0.000 0.492 174 M N 1.919 121.605 119.600 0.142 0.000 2.414 174 M HA 0.477 4.931 4.480 -0.043 0.000 0.287 174 M C -1.861 174.435 176.300 -0.006 0.000 1.181 174 M CA -0.289 54.929 55.300 -0.137 0.000 0.933 174 M CB 2.086 34.377 32.600 -0.514 0.000 1.732 174 M HN 0.692 nan 8.290 nan 0.000 0.486 175 S N 1.770 117.460 115.700 -0.017 0.000 2.513 175 S HA 0.747 5.191 4.470 -0.043 0.000 0.299 175 S C -1.337 173.300 174.600 0.061 0.000 1.087 175 S CA -0.333 57.977 58.200 0.182 0.000 1.012 175 S CB 1.702 65.082 63.200 0.300 0.000 1.044 175 S HN 0.703 nan 8.310 nan 0.000 0.485 176 S N 2.708 118.488 115.700 0.134 0.000 2.594 176 S HA 0.681 5.126 4.470 -0.043 0.000 0.296 176 S C -1.244 173.556 174.600 0.332 0.000 1.124 176 S CA -0.409 57.923 58.200 0.221 0.000 1.011 176 S CB 1.206 64.558 63.200 0.254 0.000 1.016 176 S HN 0.728 nan 8.310 nan 0.000 0.485 177 T N 5.064 119.730 114.554 0.187 0.000 2.809 177 T HA 0.432 4.756 4.350 -0.043 0.000 0.284 177 T C -1.029 173.561 174.700 -0.184 0.000 0.992 177 T CA -0.422 61.686 62.100 0.014 0.000 0.957 177 T CB 1.082 69.942 68.868 -0.014 0.000 0.942 177 T HN 0.521 nan 8.240 nan 0.000 0.439 178 L N 4.158 125.057 121.223 -0.539 0.000 2.262 178 L HA 0.544 4.858 4.340 -0.043 0.000 0.288 178 L C -0.227 176.409 176.870 -0.391 0.000 1.035 178 L CA 0.164 54.609 54.840 -0.659 0.000 0.820 178 L CB 0.709 41.981 42.059 -1.311 0.000 1.204 178 L HN 0.557 nan 8.230 nan 0.000 0.424 179 T N 6.210 120.623 114.554 -0.235 0.000 2.749 179 T HA 0.636 4.960 4.350 -0.043 0.000 0.287 179 T C -0.436 174.196 174.700 -0.114 0.000 0.970 179 T CA -0.264 61.738 62.100 -0.163 0.000 0.980 179 T CB 0.905 69.707 68.868 -0.110 0.000 0.924 179 T HN 0.281 nan 8.240 nan 0.000 0.456 180 L N 2.656 123.820 121.223 -0.098 0.000 2.279 180 L HA 0.654 4.969 4.340 -0.043 0.000 0.262 180 L C 0.941 177.804 176.870 -0.012 0.000 1.019 180 L CA -0.750 54.075 54.840 -0.025 0.000 0.823 180 L CB 1.739 43.824 42.059 0.043 0.000 1.358 180 L HN 0.758 nan 8.230 nan 0.000 0.432 181 T N -2.686 111.887 114.554 0.033 0.000 2.882 181 T HA 0.242 4.566 4.350 -0.043 0.000 0.287 181 T C 1.013 175.760 174.700 0.080 0.000 1.014 181 T CA -0.288 61.834 62.100 0.036 0.000 1.049 181 T CB 0.787 69.679 68.868 0.041 0.000 1.001 181 T HN 0.628 nan 8.240 nan 0.000 0.525 182 K N 0.663 121.102 120.400 0.065 0.000 2.063 182 K HA -0.185 4.109 4.320 -0.043 0.000 0.208 182 K C 1.471 178.163 176.600 0.153 0.000 1.048 182 K CA 1.908 58.266 56.287 0.119 0.000 0.928 182 K CB -0.352 32.191 32.500 0.073 0.000 0.713 182 K HN 0.636 nan 8.250 nan 0.000 0.442 183 D N 0.532 120.989 120.400 0.095 0.000 2.104 183 D HA -0.191 4.423 4.640 -0.043 0.000 0.194 183 D C 1.871 178.227 176.300 0.093 0.000 0.994 183 D CA 1.500 55.545 54.000 0.074 0.000 0.830 183 D CB -0.214 40.615 40.800 0.047 0.000 0.959 183 D HN 0.405 nan 8.370 nan 0.000 0.452 184 E N -0.133 120.142 120.200 0.125 0.000 2.051 184 E HA -0.225 4.100 4.350 -0.043 0.000 0.192 184 E C 2.125 178.897 176.600 0.285 0.000 0.991 184 E CA 0.951 57.457 56.400 0.175 0.000 0.799 184 E CB -0.662 29.135 29.700 0.162 0.000 0.748 184 E HN 0.369 nan 8.360 nan 0.000 0.449 185 Y N 1.498 121.890 120.300 0.153 0.000 2.165 185 Y HA -0.149 4.375 4.550 -0.043 0.000 0.286 185 Y C 1.616 177.655 175.900 0.231 0.000 1.155 185 Y CA 2.300 60.519 58.100 0.197 0.000 1.164 185 Y CB -0.112 38.373 38.460 0.041 0.000 0.978 185 Y HN 0.173 nan 8.280 nan 0.000 0.513 186 E N -0.474 119.752 120.200 0.044 0.000 2.427 186 E HA -0.090 4.234 4.350 -0.043 0.000 0.196 186 E C 2.006 178.548 176.600 -0.097 0.000 1.028 186 E CA 0.231 56.584 56.400 -0.078 0.000 0.864 186 E CB -0.035 29.672 29.700 0.012 0.000 0.813 186 E HN 0.516 nan 8.360 nan 0.000 0.514 187 R N 0.125 120.562 120.500 -0.106 0.000 2.189 187 R HA 0.022 4.336 4.340 -0.043 0.000 0.218 187 R C 0.731 176.710 176.300 -0.535 0.000 1.074 187 R CA 0.716 56.621 56.100 -0.325 0.000 0.991 187 R CB 0.135 30.169 30.300 -0.443 0.000 0.883 187 R HN 0.212 nan 8.270 nan 0.000 0.457 188 H N -1.908 117.122 119.070 -0.068 0.000 2.771 188 H HA 0.164 4.695 4.556 -0.043 0.000 0.367 188 H C 0.092 175.341 175.328 -0.133 0.000 1.172 188 H CA -0.699 55.265 56.048 -0.139 0.000 1.186 188 H CB 1.773 31.378 29.762 -0.261 0.000 1.790 188 H HN -0.041 nan 8.280 nan 0.000 0.556 189 N N 0.130 118.804 118.700 -0.042 0.000 2.571 189 N HA -0.070 4.644 4.740 -0.043 0.000 0.195 189 N C 0.024 175.494 175.510 -0.066 0.000 1.040 189 N CA 0.247 53.283 53.050 -0.024 0.000 0.890 189 N CB 0.701 39.172 38.487 -0.026 0.000 1.233 189 N HN 0.291 nan 8.380 nan 0.000 0.435 190 S N -0.153 115.399 115.700 -0.248 0.000 2.442 190 S HA 0.414 4.858 4.470 -0.043 0.000 0.297 190 S C -1.606 172.647 174.600 -0.579 0.000 1.131 190 S CA -0.504 57.526 58.200 -0.284 0.000 1.092 190 S CB 0.245 63.334 63.200 -0.186 0.000 0.998 190 S HN 0.215 nan 8.310 nan 0.000 0.478 191 Y N 2.238 122.274 120.300 -0.440 0.000 2.361 191 Y HA 0.437 4.962 4.550 -0.043 0.000 0.337 191 Y C 0.428 176.159 175.900 -0.281 0.000 0.965 191 Y CA -0.642 57.220 58.100 -0.398 0.000 1.091 191 Y CB 2.409 40.462 38.460 -0.679 0.000 1.182 191 Y HN 0.464 nan 8.280 nan 0.000 0.450 192 T N 2.697 117.287 114.554 0.061 0.000 2.881 192 T HA 0.289 4.614 4.350 -0.043 0.000 0.290 192 T C -1.413 173.227 174.700 -0.101 0.000 1.000 192 T CA -0.540 61.547 62.100 -0.023 0.000 0.978 192 T CB 1.056 69.882 68.868 -0.070 0.000 0.997 192 T HN 0.732 nan 8.240 nan 0.000 0.443 193 c N 4.385 122.798 118.600 -0.311 0.000 2.271 193 c HA 0.541 5.085 4.570 -0.043 0.000 0.323 193 c C -0.086 173.761 174.090 -0.406 0.000 1.245 193 c CA -0.491 55.425 56.329 -0.687 0.000 1.548 193 c CB -0.893 41.134 42.510 -0.806 0.000 2.214 193 c HN 0.910 nan 8.230 nan 0.000 0.477 194 E N 4.065 124.041 120.200 -0.372 0.000 2.113 194 E HA 0.539 4.864 4.350 -0.043 0.000 0.273 194 E C -0.402 176.062 176.600 -0.227 0.000 0.924 194 E CA -0.145 56.117 56.400 -0.230 0.000 0.764 194 E CB 1.684 31.289 29.700 -0.158 0.000 1.104 194 E HN 0.840 nan 8.360 nan 0.000 0.406 195 A N 3.143 125.849 122.820 -0.189 0.000 2.274 195 A HA 0.429 4.724 4.320 -0.043 0.000 0.309 195 A C -0.175 177.345 177.584 -0.106 0.000 1.226 195 A CA -0.425 51.508 52.037 -0.173 0.000 0.853 195 A CB 0.930 19.811 19.000 -0.198 0.000 1.146 195 A HN 0.465 nan 8.150 nan 0.000 0.518 196 T N 3.472 117.979 114.554 -0.078 0.000 2.788 196 T HA 0.454 4.778 4.350 -0.043 0.000 0.296 196 T C -0.698 174.016 174.700 0.022 0.000 1.009 196 T CA -0.050 62.032 62.100 -0.029 0.000 0.949 196 T CB -0.024 68.826 68.868 -0.031 0.000 0.946 196 T HN 0.720 nan 8.240 nan 0.000 0.453 197 H N 2.393 121.412 119.070 -0.084 0.000 2.895 197 H HA 0.281 4.811 4.556 -0.043 0.000 0.373 197 H C 0.837 176.151 175.328 -0.023 0.000 1.174 197 H CA -0.774 55.231 56.048 -0.071 0.000 1.144 197 H CB 1.904 31.596 29.762 -0.116 0.000 1.793 197 H HN 0.606 nan 8.280 nan 0.000 0.551 198 K N 0.710 120.826 120.400 -0.474 0.000 2.360 198 K HA -0.095 4.200 4.320 -0.043 0.000 0.201 198 K C 1.085 177.626 176.600 -0.097 0.000 1.046 198 K CA 1.840 57.982 56.287 -0.241 0.000 0.945 198 K CB -0.187 32.164 32.500 -0.248 0.000 0.750 198 K HN 0.499 nan 8.250 nan 0.000 0.464 199 T N -2.073 112.477 114.554 -0.006 0.000 3.051 199 T HA -0.031 4.293 4.350 -0.043 0.000 0.269 199 T C 0.795 175.549 174.700 0.089 0.000 1.127 199 T CA 0.435 62.614 62.100 0.133 0.000 1.107 199 T CB 0.012 69.068 68.868 0.313 0.000 0.898 199 T HN 0.188 nan 8.240 nan 0.000 0.517 200 S N -0.177 115.558 115.700 0.059 0.000 2.550 200 S HA 0.464 4.909 4.470 -0.043 0.000 0.270 200 S C 1.002 175.609 174.600 0.012 0.000 1.145 200 S CA -0.134 58.086 58.200 0.034 0.000 0.852 200 S CB 1.686 64.908 63.200 0.036 0.000 1.119 200 S HN 0.370 nan 8.310 nan 0.000 0.465 201 T N 0.171 114.728 114.554 0.005 0.000 3.023 201 T HA 0.119 4.444 4.350 -0.043 0.000 0.266 201 T C 0.737 175.433 174.700 -0.006 0.000 1.093 201 T CA 0.735 62.833 62.100 -0.003 0.000 1.129 201 T CB -0.453 68.413 68.868 -0.003 0.000 0.899 201 T HN 0.642 nan 8.240 nan 0.000 0.491 202 S N 2.300 117.997 115.700 -0.004 0.000 2.462 202 S HA 0.618 5.063 4.470 -0.043 0.000 0.294 202 S C -2.967 171.624 174.600 -0.015 0.000 1.144 202 S CA -1.740 56.454 58.200 -0.010 0.000 1.088 202 S CB 1.068 64.263 63.200 -0.009 0.000 1.009 202 S HN 0.090 nan 8.310 nan 0.000 0.484 203 P HA 0.198 nan 4.420 nan 0.000 0.267 203 P C -0.545 176.728 177.300 -0.044 0.000 1.200 203 P CA -0.241 62.835 63.100 -0.040 0.000 0.772 203 P CB 0.264 31.933 31.700 -0.052 0.000 0.855 204 I N 2.065 122.602 120.570 -0.056 0.000 2.471 204 I HA 0.115 4.259 4.170 -0.043 0.000 0.286 204 I C -0.009 176.056 176.117 -0.087 0.000 1.079 204 I CA -0.242 61.021 61.300 -0.062 0.000 1.398 204 I CB 0.633 38.593 38.000 -0.067 0.000 1.403 204 I HN -0.018 nan 8.210 nan 0.000 0.530 205 V N 7.417 127.287 119.914 -0.074 0.000 2.409 205 V HA 0.411 4.505 4.120 -0.043 0.000 0.291 205 V C -0.115 175.932 176.094 -0.078 0.000 1.020 205 V CA -0.761 61.488 62.300 -0.086 0.000 0.848 205 V CB 1.550 33.333 31.823 -0.068 0.000 0.990 205 V HN 0.556 nan 8.190 nan 0.000 0.430 206 K N 3.234 123.574 120.400 -0.100 0.000 2.324 206 K HA 0.849 5.143 4.320 -0.043 0.000 0.253 206 K C -0.394 176.174 176.600 -0.052 0.000 0.932 206 K CA -0.363 55.881 56.287 -0.073 0.000 0.799 206 K CB 2.262 34.707 32.500 -0.092 0.000 1.154 206 K HN 0.883 nan 8.250 nan 0.000 0.425 207 S N 1.121 116.823 115.700 0.002 0.000 2.615 207 S HA 0.812 5.257 4.470 -0.043 0.000 0.269 207 S C -1.196 173.484 174.600 0.133 0.000 1.161 207 S CA -0.948 57.263 58.200 0.018 0.000 0.817 207 S CB 1.080 64.249 63.200 -0.051 0.000 1.131 207 S HN 0.501 nan 8.310 nan 0.000 0.467 208 F N -0.475 119.534 119.950 0.098 0.000 2.662 208 F HA 0.767 5.268 4.527 -0.043 0.000 0.312 208 F C -1.226 174.661 175.800 0.146 0.000 1.113 208 F CA -1.037 57.020 58.000 0.096 0.000 0.951 208 F CB 1.036 40.088 39.000 0.086 0.000 1.344 208 F HN 0.533 nan 8.300 nan 0.000 0.462 209 N N 2.014 120.917 118.700 0.339 0.000 2.399 209 N HA 0.351 5.065 4.740 -0.043 0.000 0.295 209 N C -0.665 175.106 175.510 0.435 0.000 1.048 209 N CA -0.689 52.512 53.050 0.251 0.000 0.886 209 N CB 2.244 40.810 38.487 0.132 0.000 1.185 209 N HN 0.737 nan 8.380 nan 0.000 0.487 210 R N 0.000 120.721 120.500 0.368 0.000 2.786 210 R HA 0.000 4.314 4.340 -0.043 0.000 0.208 210 R CA 0.000 56.281 56.100 0.301 0.000 0.921 210 R CB 0.000 30.360 30.300 0.099 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535