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 2e1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHXXXX DATA SEQUENCE XXXESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK GIAGVLVEGX XXKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 L N 2.200 123.421 121.223 -0.002 0.000 2.313 2 L HA 0.288 4.635 4.340 0.012 0.000 0.214 2 L C 1.415 178.306 176.870 0.035 0.000 1.119 2 L CA 1.267 56.116 54.840 0.016 0.000 0.809 2 L CB -0.593 41.489 42.059 0.038 0.000 0.933 2 L HN 0.806 nan 8.230 nan 0.000 0.449 3 G N 1.413 110.230 108.800 0.030 0.000 2.305 3 G HA2 -0.283 3.684 3.960 0.012 0.000 0.287 3 G HA3 -0.283 3.684 3.960 0.012 0.000 0.287 3 G C 0.189 175.113 174.900 0.040 0.000 1.036 3 G CA -0.074 45.044 45.100 0.029 0.000 0.887 3 G HN 0.243 nan 8.290 nan 0.000 0.505 4 L N -1.237 120.019 121.223 0.054 0.000 2.426 4 L HA 0.363 4.710 4.340 0.012 0.000 0.271 4 L C 1.171 178.065 176.870 0.039 0.000 1.169 4 L CA 0.135 55.009 54.840 0.056 0.000 0.836 4 L CB 0.866 42.971 42.059 0.078 0.000 1.112 4 L HN 0.114 nan 8.230 nan 0.000 0.465 5 K N 0.143 120.560 120.400 0.030 0.000 2.537 5 K HA 0.124 4.451 4.320 0.012 0.000 0.206 5 K C 0.185 176.799 176.600 0.023 0.000 1.041 5 K CA -0.203 56.098 56.287 0.024 0.000 1.090 5 K CB 0.574 33.085 32.500 0.019 0.000 0.833 5 K HN 0.695 nan 8.250 nan 0.000 0.493 6 T N -2.641 111.928 114.554 0.024 0.000 2.813 6 T HA 0.140 4.497 4.350 0.012 0.000 0.297 6 T C 1.182 175.904 174.700 0.037 0.000 1.036 6 T CA -0.477 61.638 62.100 0.025 0.000 1.044 6 T CB 1.565 70.442 68.868 0.015 0.000 0.993 6 T HN -0.078 nan 8.240 nan 0.000 0.535 7 S N 0.324 116.052 115.700 0.046 0.000 2.371 7 S HA 0.170 4.647 4.470 0.012 0.000 0.221 7 S C 1.580 176.222 174.600 0.070 0.000 1.036 7 S CA 0.374 58.607 58.200 0.055 0.000 0.965 7 S CB -0.324 62.910 63.200 0.057 0.000 0.845 7 S HN 0.706 nan 8.310 nan 0.000 0.475 8 I N -0.244 120.380 120.570 0.091 0.000 3.650 8 I HA 0.267 4.444 4.170 0.012 0.000 0.261 8 I C -0.261 175.896 176.117 0.066 0.000 1.154 8 I CA 0.016 61.380 61.300 0.106 0.000 1.418 8 I CB 0.244 38.363 38.000 0.199 0.000 1.539 8 I HN 0.022 nan 8.210 nan 0.000 0.449 9 I N 2.770 123.367 120.570 0.045 0.000 2.494 9 I HA 0.146 4.323 4.170 0.012 0.000 0.289 9 I C 0.978 177.092 176.117 -0.005 0.000 1.106 9 I CA 0.753 62.044 61.300 -0.016 0.000 1.369 9 I CB 0.171 38.131 38.000 -0.067 0.000 1.410 9 I HN 0.581 nan 8.210 nan 0.000 0.523 10 G N 5.179 113.991 108.800 0.021 0.000 2.168 10 G HA2 -0.219 3.748 3.960 0.012 0.000 0.197 10 G HA3 -0.219 3.748 3.960 0.012 0.000 0.197 10 G C 1.078 176.020 174.900 0.070 0.000 0.997 10 G CA -0.293 44.839 45.100 0.055 0.000 0.658 10 G HN 0.629 nan 8.290 nan 0.000 0.513 11 R N -0.360 120.176 120.500 0.060 0.000 2.105 11 R HA 0.019 4.366 4.340 0.012 0.000 0.239 11 R C 1.194 177.534 176.300 0.067 0.000 1.135 11 R CA 1.244 57.380 56.100 0.060 0.000 0.967 11 R CB -0.004 30.330 30.300 0.058 0.000 0.861 11 R HN 0.404 nan 8.270 nan 0.000 0.442 12 R N -0.371 120.176 120.500 0.078 0.000 2.725 12 R HA 0.480 4.827 4.340 0.012 0.000 0.277 12 R C -1.467 174.901 176.300 0.112 0.000 0.987 12 R CA -0.707 55.443 56.100 0.085 0.000 0.901 12 R CB 2.930 33.280 30.300 0.082 0.000 1.207 12 R HN -0.170 nan 8.270 nan 0.000 0.463 13 V N 3.670 123.651 119.914 0.112 0.000 2.623 13 V HA 0.460 4.587 4.120 0.012 0.000 0.304 13 V C -0.543 175.609 176.094 0.096 0.000 1.054 13 V CA -0.659 61.727 62.300 0.143 0.000 0.882 13 V CB 2.146 34.075 31.823 0.176 0.000 1.002 13 V HN 0.602 nan 8.190 nan 0.000 0.424 14 I N 5.220 125.857 120.570 0.111 0.000 2.355 14 I HA 0.402 4.579 4.170 0.012 0.000 0.288 14 I C -0.943 175.188 176.117 0.024 0.000 0.999 14 I CA -0.666 60.641 61.300 0.011 0.000 1.163 14 I CB 1.199 39.215 38.000 0.027 0.000 1.316 14 I HN 0.693 nan 8.210 nan 0.000 0.454 15 Y N 7.829 128.001 120.300 -0.213 0.000 2.342 15 Y HA 0.642 5.199 4.550 0.010 0.000 0.334 15 Y C -1.588 174.121 175.900 -0.317 0.000 1.067 15 Y CA -0.716 57.298 58.100 -0.144 0.000 1.128 15 Y CB 1.017 39.385 38.460 -0.154 0.000 1.200 15 Y HN 0.304 nan 8.280 nan 0.000 0.464 16 F N 3.977 123.301 119.950 -1.043 0.000 2.540 16 F HA 0.359 4.892 4.527 0.011 0.000 0.317 16 F C 0.954 176.123 175.800 -1.050 0.000 1.104 16 F CA -0.787 56.673 58.000 -0.900 0.000 0.913 16 F CB 2.303 41.004 39.000 -0.500 0.000 1.170 16 F HN 0.585 nan 8.300 nan 0.000 0.450 17 Q N 0.975 120.463 119.800 -0.521 0.000 2.119 17 Q HA -0.095 4.252 4.340 0.012 0.000 0.201 17 Q C -0.150 175.794 176.000 -0.093 0.000 0.972 17 Q CA 1.429 57.103 55.803 -0.216 0.000 0.847 17 Q CB 0.273 28.977 28.738 -0.057 0.000 0.903 17 Q HN 0.791 nan 8.270 nan 0.000 0.433 18 E N -0.951 119.209 120.200 -0.067 0.000 2.392 18 E HA 0.641 4.998 4.350 0.012 0.000 0.279 18 E C -1.408 175.127 176.600 -0.109 0.000 0.964 18 E CA -0.630 55.730 56.400 -0.067 0.000 0.777 18 E CB 1.780 31.451 29.700 -0.048 0.000 1.249 18 E HN 0.057 nan 8.360 nan 0.000 0.449 19 I N 1.188 121.642 120.570 -0.194 0.000 3.004 19 I HA 0.233 4.410 4.170 0.012 0.000 0.305 19 I C 0.838 176.821 176.117 -0.224 0.000 1.312 19 I CA -0.459 60.654 61.300 -0.311 0.000 0.992 19 I CB 2.498 40.100 38.000 -0.665 0.000 1.282 19 I HN 0.937 nan 8.210 nan 0.000 0.449 20 T N 0.948 115.391 114.554 -0.185 0.000 2.701 20 T HA -0.007 4.351 4.350 0.012 0.000 0.263 20 T C 0.671 175.277 174.700 -0.158 0.000 1.040 20 T CA 1.084 63.104 62.100 -0.133 0.000 1.147 20 T CB -0.196 68.623 68.868 -0.082 0.000 0.865 20 T HN 0.546 nan 8.240 nan 0.000 0.426 21 S N 0.097 115.695 115.700 -0.169 0.000 2.592 21 S HA 0.424 4.901 4.470 0.012 0.000 0.275 21 S C 0.810 175.315 174.600 -0.159 0.000 1.169 21 S CA 0.016 58.114 58.200 -0.171 0.000 0.958 21 S CB 1.462 64.580 63.200 -0.138 0.000 1.095 21 S HN 0.510 nan 8.310 nan 0.000 0.471 22 T N 2.771 117.232 114.554 -0.154 0.000 2.867 22 T HA -0.059 4.298 4.350 0.012 0.000 0.268 22 T C 1.424 176.111 174.700 -0.021 0.000 1.057 22 T CA 1.512 63.549 62.100 -0.106 0.000 1.136 22 T CB -0.594 68.247 68.868 -0.045 0.000 0.874 22 T HN 0.524 nan 8.240 nan 0.000 0.466 23 N N 1.239 119.902 118.700 -0.061 0.000 2.142 23 N HA -0.037 4.710 4.740 0.012 0.000 0.186 23 N C 2.043 177.534 175.510 -0.030 0.000 1.023 23 N CA 1.060 54.080 53.050 -0.050 0.000 0.852 23 N CB -0.226 38.198 38.487 -0.105 0.000 0.998 23 N HN 0.407 nan 8.380 nan 0.000 0.424 24 E N -0.218 119.959 120.200 -0.038 0.000 2.072 24 E HA -0.123 4.234 4.350 0.012 0.000 0.191 24 E C 1.741 178.327 176.600 -0.023 0.000 0.985 24 E CA 0.459 56.843 56.400 -0.027 0.000 0.801 24 E CB -0.482 29.205 29.700 -0.022 0.000 0.750 24 E HN 0.395 nan 8.360 nan 0.000 0.452 25 F N 1.541 121.411 119.950 -0.133 0.000 2.134 25 F HA -0.166 4.368 4.527 0.012 0.000 0.299 25 F C 2.225 177.982 175.800 -0.071 0.000 1.097 25 F CA 1.532 59.459 58.000 -0.122 0.000 1.264 25 F CB -0.158 38.715 39.000 -0.211 0.000 1.001 25 F HN -0.004 nan 8.300 nan 0.000 0.479 26 A N 0.206 123.093 122.820 0.111 0.000 1.898 26 A HA -0.176 4.151 4.320 0.012 0.000 0.216 26 A C 2.233 179.774 177.584 -0.071 0.000 1.181 26 A CA 1.733 53.801 52.037 0.050 0.000 0.620 26 A CB -0.603 18.444 19.000 0.079 0.000 0.819 26 A HN 0.442 nan 8.150 nan 0.000 0.442 27 K N -0.927 119.425 120.400 -0.079 0.000 2.057 27 K HA -0.073 4.254 4.320 0.012 0.000 0.206 27 K C 2.023 178.523 176.600 -0.167 0.000 1.050 27 K CA 1.737 57.966 56.287 -0.096 0.000 0.935 27 K CB -0.313 32.146 32.500 -0.068 0.000 0.715 27 K HN 0.468 nan 8.250 nan 0.000 0.439 28 T N 0.868 115.286 114.554 -0.226 0.000 2.896 28 T HA -0.002 4.355 4.350 0.012 0.000 0.263 28 T C 1.031 175.460 174.700 -0.451 0.000 1.050 28 T CA 0.468 62.386 62.100 -0.303 0.000 1.140 28 T CB 0.090 68.795 68.868 -0.272 0.000 0.877 28 T HN 0.055 nan 8.240 nan 0.000 0.457 29 S N 0.686 116.069 115.700 -0.528 0.000 2.603 29 S HA 0.319 4.796 4.470 0.012 0.000 0.268 29 S C -0.763 173.617 174.600 -0.368 0.000 1.317 29 S CA -0.570 57.307 58.200 -0.538 0.000 1.012 29 S CB 0.158 62.901 63.200 -0.761 0.000 0.926 29 S HN 0.266 nan 8.310 nan 0.000 0.539 30 Y N 1.952 122.188 120.300 -0.107 0.000 2.504 30 Y HA 0.443 5.000 4.550 0.012 0.000 0.351 30 Y C 0.100 175.992 175.900 -0.013 0.000 0.988 30 Y CA -0.274 57.799 58.100 -0.045 0.000 1.239 30 Y CB -0.371 38.073 38.460 -0.027 0.000 1.128 30 Y HN 0.319 nan 8.280 nan 0.000 0.525 31 L N 2.918 124.220 121.223 0.132 0.000 2.371 31 L HA 0.525 4.872 4.340 0.012 0.000 0.262 31 L C -0.329 176.600 176.870 0.099 0.000 1.006 31 L CA -1.309 53.598 54.840 0.113 0.000 0.818 31 L CB 2.044 44.164 42.059 0.102 0.000 1.354 31 L HN 0.301 nan 8.230 nan 0.000 0.415 32 E N 1.037 121.292 120.200 0.091 0.000 2.319 32 E HA 0.138 4.495 4.350 0.012 0.000 0.268 32 E C -0.563 176.078 176.600 0.068 0.000 1.050 32 E CA -0.495 55.951 56.400 0.077 0.000 0.878 32 E CB 1.260 31.003 29.700 0.070 0.000 1.066 32 E HN 0.481 nan 8.360 nan 0.000 0.406 33 E N -0.103 120.136 120.200 0.066 0.000 2.452 33 E HA 0.101 4.458 4.350 0.012 0.000 0.261 33 E C 0.660 177.288 176.600 0.048 0.000 0.987 33 E CA 0.922 57.356 56.400 0.058 0.000 0.926 33 E CB 0.059 29.814 29.700 0.090 0.000 0.934 33 E HN 0.680 nan 8.360 nan 0.000 0.452 34 G N 3.188 111.991 108.800 0.005 0.000 2.217 34 G HA2 -0.253 3.714 3.960 0.012 0.000 0.246 34 G HA3 -0.253 3.714 3.960 0.012 0.000 0.246 34 G C 0.345 175.260 174.900 0.024 0.000 0.990 34 G CA 0.229 45.328 45.100 -0.002 0.000 0.627 34 G HN 0.633 nan 8.290 nan 0.000 0.522 35 T N 1.398 115.981 114.554 0.049 0.000 2.888 35 T HA 0.456 4.813 4.350 0.012 0.000 0.301 35 T C 0.424 175.179 174.700 0.093 0.000 1.001 35 T CA 0.241 62.392 62.100 0.086 0.000 1.147 35 T CB 1.982 70.917 68.868 0.111 0.000 0.931 35 T HN 0.471 nan 8.240 nan 0.000 0.541 36 V N 5.539 125.529 119.914 0.127 0.000 2.435 36 V HA 0.393 4.520 4.120 0.012 0.000 0.290 36 V C -0.047 176.167 176.094 0.200 0.000 1.030 36 V CA -0.919 61.474 62.300 0.154 0.000 0.881 36 V CB 1.435 33.380 31.823 0.203 0.000 0.983 36 V HN 0.690 nan 8.190 nan 0.000 0.445 37 I N 5.497 126.183 120.570 0.193 0.000 2.339 37 I HA 0.524 4.701 4.170 0.012 0.000 0.290 37 I C -0.180 176.048 176.117 0.186 0.000 0.994 37 I CA -0.325 61.100 61.300 0.209 0.000 1.191 37 I CB 1.432 39.543 38.000 0.186 0.000 1.343 37 I HN 0.377 nan 8.210 nan 0.000 0.458 38 V N 6.017 126.063 119.914 0.219 0.000 2.841 38 V HA 0.929 5.056 4.120 0.012 0.000 0.310 38 V C -0.890 175.316 176.094 0.187 0.000 1.090 38 V CA -0.287 62.134 62.300 0.202 0.000 0.930 38 V CB 2.057 33.998 31.823 0.196 0.000 1.014 38 V HN 0.909 nan 8.190 nan 0.000 0.425 39 A N 3.689 126.605 122.820 0.160 0.000 2.475 39 A HA 0.651 4.978 4.320 0.012 0.000 0.301 39 A C 0.200 177.916 177.584 0.219 0.000 1.059 39 A CA -0.412 51.681 52.037 0.093 0.000 0.710 39 A CB 1.597 20.579 19.000 -0.029 0.000 1.288 39 A HN 0.790 nan 8.150 nan 0.000 0.408 40 D N 0.506 121.003 120.400 0.161 0.000 2.178 40 D HA -0.027 4.620 4.640 0.012 0.000 0.201 40 D C 0.415 176.911 176.300 0.328 0.000 0.980 40 D CA 1.882 56.022 54.000 0.234 0.000 0.842 40 D CB 0.149 41.055 40.800 0.177 0.000 0.948 40 D HN 0.692 nan 8.370 nan 0.000 0.472 41 K N -0.704 119.804 120.400 0.180 0.000 2.568 41 K HA 0.422 4.749 4.320 0.012 0.000 0.273 41 K C -1.263 175.241 176.600 -0.160 0.000 0.951 41 K CA -0.861 55.437 56.287 0.018 0.000 0.854 41 K CB 1.690 34.192 32.500 0.003 0.000 1.424 41 K HN -0.283 nan 8.250 nan 0.000 0.427 42 Q N 1.125 120.702 119.800 -0.371 0.000 2.316 42 Q HA 0.210 4.558 4.340 0.012 0.000 0.264 42 Q C 0.183 176.025 176.000 -0.265 0.000 0.987 42 Q CA -0.629 54.979 55.803 -0.325 0.000 0.852 42 Q CB 2.140 30.628 28.738 -0.416 0.000 1.287 42 Q HN 0.896 nan 8.270 nan 0.000 0.448 43 T N -0.895 113.549 114.554 -0.183 0.000 3.067 43 T HA 0.162 4.519 4.350 0.012 0.000 0.257 43 T C 0.917 175.543 174.700 -0.122 0.000 1.105 43 T CA 0.524 62.542 62.100 -0.136 0.000 1.104 43 T CB 0.201 69.011 68.868 -0.097 0.000 0.925 43 T HN 0.531 nan 8.240 nan 0.000 0.498 44 M N 1.683 121.205 119.600 -0.131 0.000 3.718 44 M HA 0.388 4.875 4.480 0.012 0.000 0.421 44 M C 0.408 176.653 176.300 -0.092 0.000 1.795 44 M CA -0.680 54.568 55.300 -0.087 0.000 0.603 44 M CB 1.474 34.045 32.600 -0.049 0.000 1.428 44 M HN 0.306 nan 8.290 nan 0.000 0.514 45 G N 0.225 108.925 108.800 -0.168 0.000 2.572 45 G HA2 0.540 4.507 3.960 0.012 0.000 0.261 45 G HA3 0.540 4.507 3.960 0.012 0.000 0.261 45 G C -0.692 174.155 174.900 -0.089 0.000 1.197 45 G CA 0.212 45.183 45.100 -0.216 0.000 0.870 45 G HN 0.717 nan 8.290 nan 0.000 0.548 55 S N 3.567 118.936 115.700 -0.552 0.000 2.700 55 S HA 0.334 4.811 4.470 0.012 0.000 0.321 55 S C -2.281 171.958 174.600 -0.601 0.000 1.161 55 S CA -0.871 56.678 58.200 -1.085 0.000 1.078 55 S CB -0.206 61.777 63.200 -2.029 0.000 1.302 55 S HN 0.160 nan 8.310 nan 0.000 0.540 56 P HA 0.181 nan 4.420 nan 0.000 0.276 56 P C -0.280 177.221 177.300 0.335 0.000 1.252 56 P CA -0.595 62.561 63.100 0.094 0.000 0.802 56 P CB 0.708 32.462 31.700 0.089 0.000 1.035 57 E N -0.327 120.001 120.200 0.213 0.000 2.452 57 E HA 0.234 4.591 4.350 0.012 0.000 0.261 57 E C 1.038 177.745 176.600 0.179 0.000 0.987 57 E CA 1.162 57.690 56.400 0.213 0.000 0.926 57 E CB -0.258 29.513 29.700 0.118 0.000 0.934 57 E HN 0.834 nan 8.360 nan 0.000 0.452 58 G N 2.198 111.072 108.800 0.123 0.000 2.316 58 G HA2 -0.179 3.788 3.960 0.012 0.000 0.203 58 G HA3 -0.179 3.788 3.960 0.012 0.000 0.203 58 G C 0.456 175.297 174.900 -0.098 0.000 0.999 58 G CA -0.337 44.778 45.100 0.025 0.000 0.649 58 G HN 0.801 nan 8.290 nan 0.000 0.489 59 G N -0.502 108.197 108.800 -0.168 0.000 2.511 59 G HA2 0.676 4.643 3.960 0.012 0.000 0.316 59 G HA3 0.676 4.643 3.960 0.012 0.000 0.316 59 G C -0.771 173.404 174.900 -1.209 0.000 1.210 59 G CA -0.525 44.085 45.100 -0.816 0.000 0.969 59 G HN 0.898 nan 8.290 nan 0.000 0.492 60 L N 0.390 120.873 121.223 -1.232 0.000 2.276 60 L HA 0.598 4.945 4.340 0.012 0.000 0.286 60 L C -1.413 175.018 176.870 -0.731 0.000 1.024 60 L CA -1.143 53.262 54.840 -0.725 0.000 0.826 60 L CB 0.362 42.216 42.059 -0.342 0.000 1.211 60 L HN 0.508 nan 8.230 nan 0.000 0.422 61 W N 7.708 129.025 121.300 0.030 0.000 2.336 61 W HA 0.615 5.281 4.660 0.011 0.000 0.315 61 W C -0.910 175.622 176.519 0.023 0.000 1.016 61 W CA -0.930 56.416 57.345 0.002 0.000 1.318 61 W CB 1.017 30.460 29.460 -0.029 0.000 1.247 61 W HN 0.395 nan 8.180 nan 0.000 0.414 62 L N 0.533 121.877 121.223 0.202 0.000 2.479 62 L HA 0.949 5.296 4.340 0.012 0.000 0.255 62 L C -0.428 176.496 176.870 0.089 0.000 1.026 62 L CA -1.060 53.871 54.840 0.152 0.000 0.842 62 L CB 1.993 44.163 42.059 0.184 0.000 1.444 62 L HN 0.038 nan 8.230 nan 0.000 0.409 63 S N 0.773 116.520 115.700 0.078 0.000 2.549 63 S HA 0.854 5.331 4.470 0.012 0.000 0.280 63 S C -0.875 173.748 174.600 0.039 0.000 1.109 63 S CA -0.419 57.803 58.200 0.038 0.000 0.905 63 S CB 1.583 64.803 63.200 0.033 0.000 1.081 63 S HN 0.593 nan 8.310 nan 0.000 0.477 64 I N 1.813 122.377 120.570 -0.010 0.000 2.498 64 I HA 0.396 4.573 4.170 0.012 0.000 0.290 64 I C -0.790 175.293 176.117 -0.057 0.000 1.032 64 I CA -0.999 60.278 61.300 -0.037 0.000 1.073 64 I CB 1.944 39.880 38.000 -0.106 0.000 1.251 64 I HN 0.260 nan 8.210 nan 0.000 0.426 65 V N 7.230 127.125 119.914 -0.031 0.000 2.488 65 V HA 0.369 4.496 4.120 0.012 0.000 0.277 65 V C 0.095 176.144 176.094 -0.075 0.000 1.046 65 V CA -0.103 62.181 62.300 -0.027 0.000 0.986 65 V CB 0.943 32.778 31.823 0.020 0.000 0.989 65 V HN 0.445 nan 8.190 nan 0.000 0.475 66 L N 3.820 124.998 121.223 -0.075 0.000 2.354 66 L HA 0.628 4.975 4.340 0.012 0.000 0.264 66 L C 0.068 176.970 176.870 0.054 0.000 1.008 66 L CA -0.349 54.442 54.840 -0.082 0.000 0.819 66 L CB 2.278 44.212 42.059 -0.209 0.000 1.339 66 L HN 0.542 nan 8.230 nan 0.000 0.420 67 S N 2.074 117.864 115.700 0.151 0.000 2.407 67 S HA 0.332 4.809 4.470 0.012 0.000 0.166 67 S C -2.539 172.186 174.600 0.209 0.000 1.445 67 S CA -0.973 57.316 58.200 0.149 0.000 1.260 67 S CB 0.329 63.597 63.200 0.112 0.000 1.401 67 S HN 0.372 nan 8.310 nan 0.000 0.379 68 P HA 0.235 nan 4.420 nan 0.000 0.271 68 P C -0.810 176.582 177.300 0.153 0.000 1.233 68 P CA -0.335 62.927 63.100 0.270 0.000 0.764 68 P CB 0.581 32.532 31.700 0.419 0.000 0.825 69 K N 3.636 124.089 120.400 0.088 0.000 2.363 69 K HA 0.276 4.603 4.320 0.012 0.000 0.240 69 K C 0.311 176.920 176.600 0.015 0.000 1.169 69 K CA -0.487 55.831 56.287 0.050 0.000 1.131 69 K CB -0.029 32.491 32.500 0.033 0.000 1.771 69 K HN 0.371 nan 8.250 nan 0.000 0.380 70 V N -1.314 118.617 119.914 0.029 0.000 3.126 70 V HA 0.682 4.809 4.120 0.012 0.000 0.314 70 V C -2.570 173.530 176.094 0.010 0.000 1.138 70 V CA -2.793 59.493 62.300 -0.023 0.000 1.034 70 V CB 1.505 33.281 31.823 -0.077 0.000 1.075 70 V HN 0.167 nan 8.190 nan 0.000 0.442 71 P HA 0.122 nan 4.420 nan 0.000 0.265 71 P C 0.620 177.955 177.300 0.058 0.000 1.187 71 P CA 0.266 63.378 63.100 0.021 0.000 0.766 71 P CB 0.430 32.133 31.700 0.006 0.000 0.820 72 Q N 2.949 122.789 119.800 0.066 0.000 2.197 72 Q HA -0.268 4.079 4.340 0.012 0.000 0.207 72 Q C 1.651 177.716 176.000 0.109 0.000 0.984 72 Q CA 1.876 57.729 55.803 0.082 0.000 0.869 72 Q CB -0.070 28.710 28.738 0.069 0.000 0.906 72 Q HN 0.465 nan 8.270 nan 0.000 0.426 73 K N -0.828 119.644 120.400 0.121 0.000 2.362 73 K HA -0.123 4.204 4.320 0.012 0.000 0.200 73 K C 0.636 177.350 176.600 0.190 0.000 1.046 73 K CA 1.503 57.897 56.287 0.179 0.000 0.952 73 K CB 0.223 32.859 32.500 0.227 0.000 0.753 73 K HN 0.154 nan 8.250 nan 0.000 0.466 74 D N 1.079 121.567 120.400 0.147 0.000 2.354 74 D HA 0.062 4.709 4.640 0.012 0.000 0.209 74 D C 1.861 178.341 176.300 0.301 0.000 1.015 74 D CA 0.225 54.336 54.000 0.185 0.000 0.867 74 D CB 0.196 41.031 40.800 0.058 0.000 0.933 74 D HN 0.199 nan 8.370 nan 0.000 0.520 75 L N 1.038 122.397 121.223 0.228 0.000 2.079 75 L HA -0.142 4.205 4.340 0.012 0.000 0.210 75 L C -0.479 176.469 176.870 0.131 0.000 1.081 75 L CA 1.351 56.310 54.840 0.198 0.000 0.752 75 L CB -1.694 40.444 42.059 0.131 0.000 0.896 75 L HN -0.010 nan 8.230 nan 0.000 0.433 76 P HA -0.155 nan 4.420 nan 0.000 0.225 76 P C 1.077 178.348 177.300 -0.047 0.000 1.148 76 P CA 1.206 64.337 63.100 0.051 0.000 0.779 76 P CB -0.005 31.769 31.700 0.125 0.000 0.780 77 K N -1.027 119.440 120.400 0.111 0.000 2.418 77 K HA 0.043 4.370 4.320 0.012 0.000 0.195 77 K C 1.636 178.188 176.600 -0.080 0.000 1.035 77 K CA 0.377 56.770 56.287 0.175 0.000 1.003 77 K CB -0.241 32.578 32.500 0.533 0.000 0.793 77 K HN 0.103 nan 8.250 nan 0.000 0.494 78 I N 0.941 121.391 120.570 -0.199 0.000 2.264 78 I HA -0.245 3.932 4.170 0.012 0.000 0.248 78 I C 2.296 178.249 176.117 -0.273 0.000 1.111 78 I CA 1.174 62.279 61.300 -0.324 0.000 1.382 78 I CB -0.987 36.885 38.000 -0.214 0.000 1.060 78 I HN -0.006 nan 8.210 nan 0.000 0.418 79 V N 0.975 120.685 119.914 -0.341 0.000 2.392 79 V HA -0.296 3.831 4.120 0.012 0.000 0.249 79 V C 2.422 178.356 176.094 -0.267 0.000 1.059 79 V CA 1.807 63.893 62.300 -0.357 0.000 1.051 79 V CB -0.507 31.008 31.823 -0.512 0.000 0.658 79 V HN 0.172 nan 8.190 nan 0.000 0.455 80 F N -0.137 119.739 119.950 -0.123 0.000 2.269 80 F HA -0.049 4.485 4.527 0.010 0.000 0.301 80 F C 2.082 177.833 175.800 -0.081 0.000 1.082 80 F CA 1.132 59.081 58.000 -0.086 0.000 1.360 80 F CB -0.894 38.092 39.000 -0.024 0.000 1.041 80 F HN 0.148 nan 8.300 nan 0.000 0.512 81 L N -0.549 120.696 121.223 0.035 0.000 2.046 81 L HA -0.135 4.212 4.340 0.012 0.000 0.208 81 L C 2.774 179.631 176.870 -0.021 0.000 1.077 81 L CA 1.468 56.297 54.840 -0.018 0.000 0.747 81 L CB -1.424 40.562 42.059 -0.122 0.000 0.896 81 L HN 0.249 nan 8.230 nan 0.000 0.432 82 G N -0.498 108.269 108.800 -0.055 0.000 2.404 82 G HA2 -0.210 3.757 3.960 0.012 0.000 0.215 82 G HA3 -0.210 3.757 3.960 0.012 0.000 0.215 82 G C 1.785 176.669 174.900 -0.027 0.000 1.174 82 G CA 0.772 45.839 45.100 -0.056 0.000 0.780 82 G HN 0.451 nan 8.290 nan 0.000 0.537 83 A N 0.122 122.939 122.820 -0.005 0.000 1.877 83 A HA 0.058 4.385 4.320 0.012 0.000 0.216 83 A C 2.601 180.200 177.584 0.025 0.000 1.186 83 A CA 1.907 53.954 52.037 0.016 0.000 0.620 83 A CB -0.696 18.338 19.000 0.056 0.000 0.822 83 A HN 0.260 nan 8.150 nan 0.000 0.443 84 V N -0.117 119.823 119.914 0.044 0.000 2.427 84 V HA -0.148 3.979 4.120 0.012 0.000 0.248 84 V C 2.801 178.904 176.094 0.016 0.000 1.051 84 V CA 1.835 64.154 62.300 0.032 0.000 1.048 84 V CB -1.376 30.472 31.823 0.043 0.000 0.666 84 V HN 0.622 nan 8.190 nan 0.000 0.456 85 G N -0.202 108.602 108.800 0.006 0.000 2.440 85 G HA2 -0.207 3.760 3.960 0.012 0.000 0.218 85 G HA3 -0.207 3.760 3.960 0.012 0.000 0.218 85 G C 1.673 176.565 174.900 -0.012 0.000 1.154 85 G CA 1.259 46.355 45.100 -0.007 0.000 0.767 85 G HN 0.382 nan 8.290 nan 0.000 0.552 86 V N 0.417 120.320 119.914 -0.019 0.000 2.343 86 V HA -0.163 3.964 4.120 0.012 0.000 0.247 86 V C 3.029 179.116 176.094 -0.011 0.000 1.051 86 V CA 1.442 63.726 62.300 -0.027 0.000 1.036 86 V CB -0.361 31.442 31.823 -0.034 0.000 0.654 86 V HN 0.246 nan 8.190 nan 0.000 0.451 87 V N 0.021 119.934 119.914 -0.002 0.000 2.332 87 V HA -0.291 3.837 4.120 0.012 0.000 0.248 87 V C 2.437 178.541 176.094 0.017 0.000 1.055 87 V CA 2.207 64.510 62.300 0.005 0.000 1.038 87 V CB -0.678 31.149 31.823 0.006 0.000 0.651 87 V HN 0.642 nan 8.190 nan 0.000 0.450 88 E N -0.344 119.868 120.200 0.019 0.000 2.077 88 E HA -0.203 4.154 4.350 0.012 0.000 0.193 88 E C 2.292 178.924 176.600 0.053 0.000 0.989 88 E CA 1.802 58.218 56.400 0.027 0.000 0.800 88 E CB -0.342 29.370 29.700 0.020 0.000 0.746 88 E HN 0.550 nan 8.360 nan 0.000 0.452 89 T N 1.623 116.211 114.554 0.058 0.000 2.746 89 T HA -0.103 4.254 4.350 0.012 0.000 0.267 89 T C 1.957 176.776 174.700 0.199 0.000 1.039 89 T CA 0.758 62.933 62.100 0.125 0.000 1.142 89 T CB -0.159 68.747 68.868 0.062 0.000 0.866 89 T HN 0.077 nan 8.240 nan 0.000 0.444 90 L N 0.398 121.674 121.223 0.089 0.000 2.046 90 L HA -0.112 4.235 4.340 0.012 0.000 0.208 90 L C 2.621 179.570 176.870 0.131 0.000 1.077 90 L CA 1.424 56.315 54.840 0.084 0.000 0.747 90 L CB -0.432 41.635 42.059 0.014 0.000 0.896 90 L HN 0.222 nan 8.230 nan 0.000 0.432 91 K N -0.028 120.424 120.400 0.087 0.000 2.147 91 K HA -0.186 4.141 4.320 0.012 0.000 0.205 91 K C 1.950 178.590 176.600 0.065 0.000 1.049 91 K CA 1.232 57.555 56.287 0.061 0.000 0.936 91 K CB -0.069 32.450 32.500 0.032 0.000 0.722 91 K HN 0.345 nan 8.250 nan 0.000 0.446 92 E N -0.282 119.972 120.200 0.089 0.000 2.153 92 E HA -0.142 4.215 4.350 0.012 0.000 0.194 92 E C 0.844 177.378 176.600 -0.110 0.000 0.988 92 E CA 0.913 57.308 56.400 -0.008 0.000 0.811 92 E CB 0.026 29.727 29.700 0.002 0.000 0.746 92 E HN 0.243 nan 8.360 nan 0.000 0.466 93 F N 0.075 120.015 119.950 -0.017 0.000 2.645 93 F HA 0.165 4.698 4.527 0.009 0.000 0.300 93 F C 0.628 176.419 175.800 -0.014 0.000 1.115 93 F CA -0.050 57.940 58.000 -0.016 0.000 1.355 93 F CB 0.466 39.455 39.000 -0.018 0.000 1.026 93 F HN -0.273 nan 8.300 nan 0.000 0.536 94 S N 0.825 116.592 115.700 0.111 0.000 3.635 94 S HA -0.205 4.272 4.470 0.012 0.000 0.328 94 S C 0.040 174.678 174.600 0.063 0.000 1.135 94 S CA 0.249 58.485 58.200 0.061 0.000 0.942 94 S CB -2.010 61.212 63.200 0.037 0.000 0.930 94 S HN 0.321 nan 8.310 nan 0.000 0.512 95 I N 1.284 121.899 120.570 0.074 0.000 2.378 95 I HA 0.267 4.444 4.170 0.012 0.000 0.291 95 I C 0.178 176.309 176.117 0.022 0.000 0.992 95 I CA -0.607 60.718 61.300 0.042 0.000 1.154 95 I CB 1.394 39.415 38.000 0.034 0.000 1.315 95 I HN -0.047 nan 8.210 nan 0.000 0.448 96 D N 6.165 126.568 120.400 0.006 0.000 2.551 96 D HA 0.171 4.818 4.640 0.012 0.000 0.223 96 D C 0.342 176.627 176.300 -0.024 0.000 1.144 96 D CA 0.014 54.009 54.000 -0.008 0.000 1.025 96 D CB 0.336 41.129 40.800 -0.013 0.000 1.085 96 D HN 0.652 nan 8.370 nan 0.000 0.506 97 G N 2.798 111.587 108.800 -0.019 0.000 2.390 97 G HA2 0.411 4.379 3.960 0.012 0.000 0.270 97 G HA3 0.411 4.379 3.960 0.012 0.000 0.270 97 G C -0.003 174.875 174.900 -0.038 0.000 1.211 97 G CA -0.604 44.478 45.100 -0.031 0.000 0.842 97 G HN 0.249 nan 8.290 nan 0.000 0.519 98 R N 1.578 122.042 120.500 -0.060 0.000 2.686 98 R HA 0.342 4.690 4.340 0.012 0.000 0.286 98 R C -0.494 175.788 176.300 -0.030 0.000 0.969 98 R CA -0.897 55.166 56.100 -0.062 0.000 0.898 98 R CB 2.248 32.470 30.300 -0.130 0.000 1.183 98 R HN 0.477 nan 8.270 nan 0.000 0.456 99 I N 2.230 122.809 120.570 0.015 0.000 2.416 99 I HA 0.145 4.322 4.170 0.012 0.000 0.288 99 I C 0.812 177.014 176.117 0.141 0.000 1.051 99 I CA -0.071 61.269 61.300 0.066 0.000 1.375 99 I CB 0.664 38.714 38.000 0.084 0.000 1.407 99 I HN 0.212 nan 8.210 nan 0.000 0.516 100 K N 7.657 128.158 120.400 0.167 0.000 2.268 100 K HA 0.107 4.434 4.320 0.012 0.000 0.276 100 K C -0.609 176.115 176.600 0.207 0.000 1.080 100 K CA -0.640 55.822 56.287 0.292 0.000 0.910 100 K CB 0.575 33.267 32.500 0.321 0.000 1.163 100 K HN 0.543 nan 8.250 nan 0.000 0.465 101 W N 7.982 129.322 121.300 0.066 0.000 2.409 101 W HA -0.033 4.633 4.660 0.010 0.000 0.338 101 W C -1.879 174.589 176.519 -0.086 0.000 1.273 101 W CA -0.831 56.538 57.345 0.039 0.000 1.299 101 W CB 0.893 30.390 29.460 0.061 0.000 1.192 101 W HN 0.550 nan 8.180 nan 0.000 0.565 102 P HA 0.051 nan 4.420 nan 0.000 0.291 102 P C -0.059 176.931 177.300 -0.516 0.000 1.341 102 P CA 0.431 62.971 63.100 -0.933 0.000 0.999 102 P CB 0.517 31.152 31.700 -1.774 0.000 1.501 103 N N -1.079 117.333 118.700 -0.480 0.000 2.143 103 N HA 0.087 4.834 4.740 0.012 0.000 0.222 103 N C -0.650 174.769 175.510 -0.151 0.000 1.264 103 N CA -0.072 52.782 53.050 -0.328 0.000 0.897 103 N CB 0.304 38.539 38.487 -0.420 0.000 1.092 103 N HN -0.123 nan 8.380 nan 0.000 0.516 104 D N 0.621 120.968 120.400 -0.088 0.000 2.340 104 D HA 0.438 5.085 4.640 0.012 0.000 0.240 104 D C -0.598 175.711 176.300 0.015 0.000 1.001 104 D CA -0.451 53.540 54.000 -0.016 0.000 0.888 104 D CB 3.223 44.035 40.800 0.021 0.000 1.310 104 D HN -0.209 nan 8.370 nan 0.000 0.474 105 V N 1.953 121.875 119.914 0.014 0.000 2.487 105 V HA 0.467 4.594 4.120 0.012 0.000 0.298 105 V C -0.060 176.035 176.094 0.001 0.000 1.028 105 V CA -0.692 61.612 62.300 0.005 0.000 0.860 105 V CB 1.601 33.419 31.823 -0.008 0.000 0.991 105 V HN 0.307 nan 8.190 nan 0.000 0.427 106 L N 4.454 125.662 121.223 -0.025 0.000 2.323 106 L HA 0.812 5.159 4.340 0.012 0.000 0.265 106 L C -0.959 175.863 176.870 -0.081 0.000 1.012 106 L CA -1.107 53.704 54.840 -0.048 0.000 0.820 106 L CB 2.351 44.353 42.059 -0.094 0.000 1.334 106 L HN 0.310 nan 8.230 nan 0.000 0.427 107 V N 1.425 121.304 119.914 -0.058 0.000 2.409 107 V HA 0.310 4.437 4.120 0.012 0.000 0.290 107 V C -0.289 175.784 176.094 -0.035 0.000 1.017 107 V CA -0.718 61.551 62.300 -0.051 0.000 0.841 107 V CB 1.258 33.068 31.823 -0.023 0.000 1.003 107 V HN 0.892 nan 8.190 nan 0.000 0.426 108 N N 4.412 123.079 118.700 -0.054 0.000 2.740 108 N HA -0.262 4.485 4.740 0.012 0.000 0.248 108 N C 0.142 175.727 175.510 0.125 0.000 1.062 108 N CA 1.149 54.216 53.050 0.028 0.000 0.704 108 N CB -1.190 37.325 38.487 0.046 0.000 0.968 108 N HN 0.979 nan 8.380 nan 0.000 0.547 109 Y N -3.015 117.246 120.300 -0.065 0.000 4.798 109 Y HA -0.314 4.239 4.550 0.005 0.000 0.237 109 Y C 0.519 176.416 175.900 -0.005 0.000 1.017 109 Y CA 1.401 59.460 58.100 -0.069 0.000 2.010 109 Y CB -1.390 37.007 38.460 -0.105 0.000 1.582 109 Y HN 0.256 nan 8.280 nan 0.000 0.621 110 K N 0.576 121.029 120.400 0.089 0.000 2.206 110 K HA 0.559 4.886 4.320 0.012 0.000 0.264 110 K C 0.698 177.330 176.600 0.054 0.000 0.967 110 K CA -0.125 56.209 56.287 0.078 0.000 0.844 110 K CB 1.418 33.953 32.500 0.058 0.000 1.099 110 K HN 0.202 nan 8.250 nan 0.000 0.441 111 G N 2.275 111.116 108.800 0.068 0.000 2.313 111 G HA2 0.095 4.062 3.960 0.012 0.000 0.250 111 G HA3 0.095 4.062 3.960 0.012 0.000 0.250 111 G C 0.376 175.301 174.900 0.041 0.000 1.281 111 G CA -0.082 45.053 45.100 0.058 0.000 0.917 111 G HN 0.788 nan 8.290 nan 0.000 0.501 112 I N 1.341 121.925 120.570 0.024 0.000 4.471 112 I HA 0.517 4.694 4.170 0.012 0.000 0.326 112 I C 0.903 177.021 176.117 0.002 0.000 1.300 112 I CA 0.214 61.518 61.300 0.006 0.000 1.237 112 I CB 0.392 38.380 38.000 -0.019 0.000 1.195 112 I HN 0.579 nan 8.210 nan 0.000 0.427 113 A N -0.287 122.540 122.820 0.013 0.000 2.594 113 A HA 0.762 5.090 4.320 0.012 0.000 0.295 113 A C -0.790 176.810 177.584 0.026 0.000 1.071 113 A CA -0.149 51.896 52.037 0.015 0.000 0.685 113 A CB 1.182 20.170 19.000 -0.020 0.000 1.285 113 A HN 0.169 nan 8.150 nan 0.000 0.405 114 G N -0.453 108.369 108.800 0.037 0.000 2.620 114 G HA2 0.631 4.598 3.960 0.012 0.000 0.301 114 G HA3 0.631 4.598 3.960 0.012 0.000 0.301 114 G C -1.552 173.348 174.900 0.000 0.000 1.347 114 G CA -0.518 44.594 45.100 0.019 0.000 0.971 114 G HN 1.150 nan 8.290 nan 0.000 0.488 115 V N 1.605 121.495 119.914 -0.040 0.000 2.540 115 V HA 0.662 4.790 4.120 0.012 0.000 0.302 115 V C -0.845 175.209 176.094 -0.066 0.000 1.035 115 V CA -0.820 61.443 62.300 -0.060 0.000 0.873 115 V CB 1.647 33.412 31.823 -0.096 0.000 0.992 115 V HN 0.690 nan 8.190 nan 0.000 0.428 116 L N 6.049 127.241 121.223 -0.052 0.000 2.406 116 L HA 0.711 5.058 4.340 0.012 0.000 0.270 116 L C -0.839 176.004 176.870 -0.045 0.000 0.982 116 L CA -0.067 54.752 54.840 -0.034 0.000 0.843 116 L CB 1.849 43.892 42.059 -0.027 0.000 1.225 116 L HN 0.442 nan 8.230 nan 0.000 0.412 117 V N 4.709 124.596 119.914 -0.045 0.000 2.435 117 V HA 0.598 4.725 4.120 0.012 0.000 0.290 117 V C -0.255 175.825 176.094 -0.023 0.000 1.030 117 V CA -0.550 61.719 62.300 -0.052 0.000 0.881 117 V CB 1.624 33.397 31.823 -0.083 0.000 0.983 117 V HN 0.776 nan 8.190 nan 0.000 0.445 118 E N 2.440 122.627 120.200 -0.022 0.000 2.317 118 E HA 0.791 5.148 4.350 0.012 0.000 0.270 118 E C 0.009 176.603 176.600 -0.011 0.000 0.885 118 E CA -0.426 55.968 56.400 -0.009 0.000 0.760 118 E CB 2.600 32.300 29.700 -0.001 0.000 1.227 118 E HN 1.040 nan 8.360 nan 0.000 0.434 124 I N 4.350 124.932 120.570 0.020 0.000 2.404 124 I HA 0.372 4.549 4.170 0.012 0.000 0.293 124 I C -0.190 175.911 176.117 -0.025 0.000 0.992 124 I CA -1.017 60.284 61.300 0.002 0.000 1.149 124 I CB 1.660 39.669 38.000 0.014 0.000 1.315 124 I HN 0.291 nan 8.210 nan 0.000 0.446 125 V N 6.823 126.718 119.914 -0.031 0.000 2.370 125 V HA 0.326 4.453 4.120 0.012 0.000 0.283 125 V C -0.234 175.827 176.094 -0.055 0.000 1.023 125 V CA -0.741 61.536 62.300 -0.040 0.000 0.857 125 V CB 2.086 33.892 31.823 -0.027 0.000 0.985 125 V HN 0.465 nan 8.190 nan 0.000 0.443 126 L N 5.816 126.994 121.223 -0.075 0.000 2.264 126 L HA 0.812 5.159 4.340 0.012 0.000 0.287 126 L C 0.482 177.315 176.870 -0.062 0.000 1.039 126 L CA 0.258 55.046 54.840 -0.087 0.000 0.829 126 L CB 0.713 42.695 42.059 -0.129 0.000 1.211 126 L HN 0.650 nan 8.230 nan 0.000 0.427 127 G N 6.019 114.788 108.800 -0.052 0.000 2.371 127 G HA2 0.669 4.636 3.960 0.012 0.000 0.326 127 G HA3 0.669 4.636 3.960 0.012 0.000 0.326 127 G C -0.927 173.961 174.900 -0.020 0.000 1.127 127 G CA -0.467 44.615 45.100 -0.031 0.000 0.885 127 G HN 0.600 nan 8.290 nan 0.000 0.477 128 I N 0.953 121.532 120.570 0.014 0.000 2.569 128 I HA 0.515 4.692 4.170 0.012 0.000 0.290 128 I C 0.158 176.333 176.117 0.095 0.000 1.088 128 I CA -0.888 60.426 61.300 0.023 0.000 1.047 128 I CB 2.771 40.764 38.000 -0.013 0.000 1.237 128 I HN 0.615 nan 8.210 nan 0.000 0.421 129 G N 5.911 114.788 108.800 0.129 0.000 2.626 129 G HA2 0.656 4.624 3.960 0.012 0.000 0.304 129 G HA3 0.656 4.624 3.960 0.012 0.000 0.304 129 G C -1.782 173.160 174.900 0.071 0.000 1.385 129 G CA -0.363 44.912 45.100 0.292 0.000 0.957 129 G HN 0.368 nan 8.290 nan 0.000 0.504 130 L N 2.105 123.204 121.223 -0.206 0.000 2.381 130 L HA 0.548 4.895 4.340 0.012 0.000 0.274 130 L C -0.977 175.664 176.870 -0.380 0.000 0.988 130 L CA -1.111 53.593 54.840 -0.226 0.000 0.824 130 L CB 1.785 43.716 42.059 -0.213 0.000 1.263 130 L HN 0.344 nan 8.230 nan 0.000 0.410 131 N N 4.039 122.627 118.700 -0.188 0.000 2.420 131 N HA 0.244 4.991 4.740 0.012 0.000 0.262 131 N C 0.385 175.790 175.510 -0.177 0.000 1.144 131 N CA -0.052 52.908 53.050 -0.150 0.000 0.952 131 N CB 1.833 40.314 38.487 -0.010 0.000 1.081 131 N HN 0.564 nan 8.380 nan 0.000 0.480 132 V N 2.388 122.174 119.914 -0.215 0.000 3.204 132 V HA 0.110 4.237 4.120 0.012 0.000 0.218 132 V C 1.194 177.218 176.094 -0.117 0.000 1.159 132 V CA 0.434 62.619 62.300 -0.191 0.000 1.282 132 V CB 0.019 31.699 31.823 -0.238 0.000 1.225 132 V HN 0.564 nan 8.190 nan 0.000 0.509 133 N N 1.102 119.746 118.700 -0.093 0.000 2.184 133 N HA 0.100 4.847 4.740 0.012 0.000 0.206 133 N C 0.081 175.589 175.510 -0.004 0.000 1.151 133 N CA -0.081 52.944 53.050 -0.042 0.000 0.878 133 N CB 0.083 38.548 38.487 -0.036 0.000 1.014 133 N HN 0.649 nan 8.380 nan 0.000 0.512 134 N N 1.074 119.782 118.700 0.013 0.000 2.467 134 N HA 0.065 4.812 4.740 0.012 0.000 0.262 134 N C -0.100 175.452 175.510 0.070 0.000 1.234 134 N CA 0.056 53.151 53.050 0.076 0.000 0.952 134 N CB 1.412 40.007 38.487 0.181 0.000 1.158 134 N HN -0.134 nan 8.380 nan 0.000 0.463 135 K N -0.076 120.369 120.400 0.074 0.000 2.295 135 K HA 0.248 4.575 4.320 0.012 0.000 0.270 135 K C 0.052 176.696 176.600 0.074 0.000 1.011 135 K CA -0.556 55.766 56.287 0.058 0.000 0.953 135 K CB 0.891 33.419 32.500 0.046 0.000 0.956 135 K HN 0.568 nan 8.250 nan 0.000 0.477 136 V N -0.438 119.511 119.914 0.059 0.000 3.074 136 V HA 0.555 4.682 4.120 0.012 0.000 0.314 136 V C -2.557 173.567 176.094 0.050 0.000 1.117 136 V CA -2.327 60.013 62.300 0.067 0.000 1.014 136 V CB 1.080 32.942 31.823 0.065 0.000 1.057 136 V HN 0.605 nan 8.190 nan 0.000 0.438 137 P HA 0.297 nan 4.420 nan 0.000 0.272 137 P C -0.773 176.549 177.300 0.037 0.000 1.240 137 P CA -0.284 62.839 63.100 0.038 0.000 0.791 137 P CB 0.138 31.861 31.700 0.038 0.000 0.978 138 N N 0.754 119.473 118.700 0.031 0.000 2.454 138 N HA 0.280 5.027 4.740 0.012 0.000 0.260 138 N C 1.436 176.969 175.510 0.038 0.000 1.218 138 N CA 1.339 54.408 53.050 0.031 0.000 0.904 138 N CB -0.019 38.484 38.487 0.025 0.000 1.065 138 N HN 0.766 nan 8.380 nan 0.000 0.462 139 G N -0.725 108.099 108.800 0.040 0.000 2.195 139 G HA2 -0.173 3.794 3.960 0.012 0.000 0.246 139 G HA3 -0.173 3.794 3.960 0.012 0.000 0.246 139 G C 0.202 175.136 174.900 0.057 0.000 0.984 139 G CA 0.280 45.410 45.100 0.050 0.000 0.633 139 G HN 0.920 nan 8.290 nan 0.000 0.525 140 A N -1.109 121.742 122.820 0.052 0.000 2.261 140 A HA 0.975 5.303 4.320 0.012 0.000 0.323 140 A C 0.287 177.896 177.584 0.042 0.000 1.107 140 A CA 0.777 52.846 52.037 0.053 0.000 0.883 140 A CB 1.669 20.704 19.000 0.058 0.000 1.251 140 A HN 1.258 nan 8.150 nan 0.000 0.502 141 T N -1.441 113.134 114.554 0.036 0.000 2.696 141 T HA 0.719 5.076 4.350 0.012 0.000 0.291 141 T C -0.678 174.029 174.700 0.011 0.000 1.095 141 T CA 0.265 62.378 62.100 0.022 0.000 1.026 141 T CB 1.250 70.129 68.868 0.017 0.000 1.390 141 T HN 1.903 nan 8.240 nan 0.000 0.513 142 S N 0.136 115.833 115.700 -0.005 0.000 2.638 142 S HA 0.453 4.930 4.470 0.012 0.000 0.274 142 S C 1.090 175.663 174.600 -0.045 0.000 1.157 142 S CA -0.856 57.326 58.200 -0.029 0.000 0.826 142 S CB 1.100 64.287 63.200 -0.023 0.000 1.139 142 S HN 0.717 nan 8.310 nan 0.000 0.474 143 M N 1.163 120.713 119.600 -0.083 0.000 2.159 143 M HA -0.050 4.437 4.480 0.012 0.000 0.263 143 M C 2.272 178.537 176.300 -0.057 0.000 1.063 143 M CA 1.739 56.982 55.300 -0.095 0.000 1.110 143 M CB -0.539 31.949 32.600 -0.188 0.000 1.374 143 M HN 0.872 nan 8.290 nan 0.000 0.411 144 K N 1.163 121.532 120.400 -0.052 0.000 2.057 144 K HA -0.124 4.203 4.320 0.012 0.000 0.207 144 K C 1.772 178.366 176.600 -0.010 0.000 1.049 144 K CA 1.175 57.446 56.287 -0.026 0.000 0.931 144 K CB -0.081 32.405 32.500 -0.024 0.000 0.714 144 K HN 0.299 nan 8.250 nan 0.000 0.440 145 L N 0.867 122.084 121.223 -0.009 0.000 2.093 145 L HA -0.144 4.203 4.340 0.012 0.000 0.208 145 L C 2.425 179.297 176.870 0.003 0.000 1.085 145 L CA 0.927 55.768 54.840 0.001 0.000 0.755 145 L CB -0.263 41.799 42.059 0.005 0.000 0.904 145 L HN 0.223 nan 8.230 nan 0.000 0.435 146 E N 0.102 120.302 120.200 -0.001 0.000 2.072 146 E HA -0.097 4.260 4.350 0.012 0.000 0.190 146 E C 2.287 178.894 176.600 0.012 0.000 0.982 146 E CA 1.051 57.454 56.400 0.005 0.000 0.803 146 E CB -0.073 29.627 29.700 0.000 0.000 0.755 146 E HN 0.479 nan 8.360 nan 0.000 0.453 147 L N -0.624 120.608 121.223 0.014 0.000 2.341 147 L HA 0.114 4.461 4.340 0.012 0.000 0.214 147 L C 1.447 178.330 176.870 0.021 0.000 1.115 147 L CA 0.619 55.475 54.840 0.026 0.000 0.820 147 L CB -0.129 41.956 42.059 0.043 0.000 0.944 147 L HN 0.266 nan 8.230 nan 0.000 0.452 148 G N 0.532 109.340 108.800 0.014 0.000 2.141 148 G HA2 -0.259 3.708 3.960 0.012 0.000 0.242 148 G HA3 -0.259 3.708 3.960 0.012 0.000 0.242 148 G C 0.187 175.095 174.900 0.013 0.000 0.982 148 G CA 0.258 45.366 45.100 0.013 0.000 0.662 148 G HN 0.528 nan 8.290 nan 0.000 0.527 149 S N -1.662 114.046 115.700 0.013 0.000 2.595 149 S HA 0.604 5.081 4.470 0.012 0.000 0.270 149 S C -0.658 173.948 174.600 0.010 0.000 1.145 149 S CA -0.014 58.194 58.200 0.013 0.000 0.825 149 S CB 1.881 65.092 63.200 0.019 0.000 1.107 149 S HN 0.928 nan 8.310 nan 0.000 0.461 150 E N 0.373 120.577 120.200 0.008 0.000 2.442 150 E HA 0.404 4.761 4.350 0.012 0.000 0.262 150 E C -1.030 175.576 176.600 0.009 0.000 1.004 150 E CA -0.276 56.125 56.400 0.001 0.000 0.928 150 E CB 0.521 30.222 29.700 0.002 0.000 0.937 150 E HN 0.511 nan 8.360 nan 0.000 0.446 151 V N 6.727 126.634 119.914 -0.011 0.000 2.417 151 V HA 0.288 4.415 4.120 0.012 0.000 0.291 151 V C -2.209 173.879 176.094 -0.009 0.000 1.024 151 V CA -2.067 60.233 62.300 -0.001 0.000 0.861 151 V CB 1.514 33.285 31.823 -0.087 0.000 0.985 151 V HN 0.788 nan 8.190 nan 0.000 0.436 152 P HA 0.008 nan 4.420 nan 0.000 0.256 152 P C 0.698 178.002 177.300 0.006 0.000 1.189 152 P CA 0.020 63.138 63.100 0.031 0.000 0.808 152 P CB 0.489 32.230 31.700 0.069 0.000 0.793 153 L N 5.335 126.539 121.223 -0.031 0.000 2.043 153 L HA -0.186 4.161 4.340 0.012 0.000 0.212 153 L C 1.795 178.664 176.870 -0.002 0.000 1.075 153 L CA 1.856 56.663 54.840 -0.054 0.000 0.752 153 L CB -1.202 40.814 42.059 -0.072 0.000 0.891 153 L HN 0.290 nan 8.230 nan 0.000 0.432 154 L N -1.416 119.810 121.223 0.005 0.000 2.083 154 L HA -0.144 4.203 4.340 0.012 0.000 0.209 154 L C 2.437 179.392 176.870 0.142 0.000 1.083 154 L CA 1.852 56.719 54.840 0.045 0.000 0.752 154 L CB -0.733 41.318 42.059 -0.013 0.000 0.899 154 L HN 0.251 nan 8.230 nan 0.000 0.433 155 S N -1.174 114.605 115.700 0.131 0.000 2.382 155 S HA -0.135 4.342 4.470 0.012 0.000 0.228 155 S C 1.937 176.695 174.600 0.263 0.000 1.027 155 S CA 1.359 59.681 58.200 0.205 0.000 0.991 155 S CB -0.367 62.989 63.200 0.259 0.000 0.823 155 S HN 0.360 nan 8.310 nan 0.000 0.469 156 V N 1.235 121.232 119.914 0.140 0.000 2.358 156 V HA -0.137 3.990 4.120 0.012 0.000 0.246 156 V C 1.844 177.979 176.094 0.068 0.000 1.047 156 V CA 1.689 63.985 62.300 -0.006 0.000 1.035 156 V CB -0.762 30.916 31.823 -0.241 0.000 0.658 156 V HN 0.508 nan 8.190 nan 0.000 0.452 157 F N 1.422 121.348 119.950 -0.040 0.000 2.102 157 F HA -0.193 4.339 4.527 0.009 0.000 0.298 157 F C 2.613 178.416 175.800 0.005 0.000 1.105 157 F CA 1.826 59.809 58.000 -0.029 0.000 1.239 157 F CB -0.245 38.736 39.000 -0.030 0.000 0.991 157 F HN -0.053 nan 8.300 nan 0.000 0.474 158 R N -0.357 120.243 120.500 0.166 0.000 2.073 158 R HA -0.176 4.171 4.340 0.012 0.000 0.234 158 R C 2.630 178.912 176.300 -0.030 0.000 1.134 158 R CA 1.530 57.661 56.100 0.052 0.000 0.952 158 R CB -0.952 29.425 30.300 0.129 0.000 0.850 158 R HN 0.357 nan 8.270 nan 0.000 0.433 159 S N 0.918 116.646 115.700 0.046 0.000 2.353 159 S HA -0.145 4.332 4.470 0.012 0.000 0.222 159 S C 1.920 176.510 174.600 -0.018 0.000 1.035 159 S CA 1.185 59.419 58.200 0.057 0.000 1.025 159 S CB -0.203 63.126 63.200 0.215 0.000 0.902 159 S HN 0.229 nan 8.310 nan 0.000 0.440 160 L N 1.671 122.853 121.223 -0.068 0.000 2.017 160 L HA 0.023 4.371 4.340 0.012 0.000 0.208 160 L C 2.122 178.884 176.870 -0.181 0.000 1.073 160 L CA 1.638 56.408 54.840 -0.117 0.000 0.745 160 L CB -0.714 41.260 42.059 -0.141 0.000 0.894 160 L HN 0.335 nan 8.230 nan 0.000 0.432 161 I N -0.637 119.739 120.570 -0.323 0.000 2.226 161 I HA -0.269 3.908 4.170 0.012 0.000 0.245 161 I C 2.351 178.373 176.117 -0.159 0.000 1.100 161 I CA 1.615 62.720 61.300 -0.325 0.000 1.374 161 I CB -1.747 35.925 38.000 -0.546 0.000 1.057 161 I HN 0.298 nan 8.210 nan 0.000 0.413 162 T N 1.397 115.882 114.554 -0.115 0.000 2.746 162 T HA -0.129 4.228 4.350 0.012 0.000 0.267 162 T C 1.750 176.433 174.700 -0.028 0.000 1.039 162 T CA 1.336 63.406 62.100 -0.050 0.000 1.142 162 T CB -0.183 68.668 68.868 -0.029 0.000 0.866 162 T HN 0.286 nan 8.240 nan 0.000 0.444 163 N N 1.239 119.920 118.700 -0.031 0.000 2.142 163 N HA 0.042 4.789 4.740 0.012 0.000 0.186 163 N C 1.927 177.435 175.510 -0.003 0.000 1.023 163 N CA 0.851 53.895 53.050 -0.010 0.000 0.852 163 N CB -0.515 37.968 38.487 -0.007 0.000 0.998 163 N HN 0.338 nan 8.380 nan 0.000 0.424 164 L N 0.646 121.852 121.223 -0.029 0.000 2.083 164 L HA -0.175 4.172 4.340 0.012 0.000 0.209 164 L C 2.047 178.937 176.870 0.034 0.000 1.083 164 L CA 1.175 56.004 54.840 -0.018 0.000 0.752 164 L CB -0.419 41.596 42.059 -0.074 0.000 0.899 164 L HN 0.093 nan 8.230 nan 0.000 0.433 165 D N 0.028 120.441 120.400 0.022 0.000 2.117 165 D HA -0.227 4.420 4.640 0.012 0.000 0.197 165 D C 2.343 178.707 176.300 0.107 0.000 0.987 165 D CA 1.143 55.188 54.000 0.075 0.000 0.829 165 D CB 0.085 40.908 40.800 0.038 0.000 0.961 165 D HN 0.052 nan 8.370 nan 0.000 0.460 166 R N -0.226 120.313 120.500 0.065 0.000 2.073 166 R HA -0.078 4.269 4.340 0.012 0.000 0.234 166 R C 2.418 178.767 176.300 0.082 0.000 1.134 166 R CA 1.031 57.168 56.100 0.061 0.000 0.952 166 R CB -0.320 30.002 30.300 0.037 0.000 0.850 166 R HN 0.256 nan 8.270 nan 0.000 0.433 167 L N -0.371 120.906 121.223 0.091 0.000 2.046 167 L HA -0.210 4.137 4.340 0.012 0.000 0.208 167 L C 2.462 179.443 176.870 0.185 0.000 1.077 167 L CA 1.345 56.254 54.840 0.114 0.000 0.747 167 L CB -0.652 41.459 42.059 0.088 0.000 0.896 167 L HN 0.261 nan 8.230 nan 0.000 0.432 168 Y N 0.152 120.484 120.300 0.053 0.000 2.163 168 Y HA -0.228 4.329 4.550 0.012 0.000 0.288 168 Y C 2.396 178.386 175.900 0.149 0.000 1.136 168 Y CA 1.287 59.439 58.100 0.086 0.000 1.147 168 Y CB -0.133 38.344 38.460 0.029 0.000 0.987 168 Y HN -0.057 nan 8.280 nan 0.000 0.509 169 L N 0.580 121.838 121.223 0.058 0.000 2.079 169 L HA -0.267 4.080 4.340 0.012 0.000 0.210 169 L C 2.089 178.930 176.870 -0.047 0.000 1.081 169 L CA 2.221 57.035 54.840 -0.043 0.000 0.752 169 L CB -1.584 40.492 42.059 0.028 0.000 0.896 169 L HN 0.375 nan 8.230 nan 0.000 0.433 170 N N -0.223 118.489 118.700 0.020 0.000 2.270 170 N HA -0.219 4.528 4.740 0.012 0.000 0.181 170 N C 1.799 177.321 175.510 0.019 0.000 1.016 170 N CA 0.789 53.849 53.050 0.016 0.000 0.870 170 N CB -0.229 38.283 38.487 0.042 0.000 0.979 170 N HN 0.212 nan 8.380 nan 0.000 0.431 171 F N 0.957 120.854 119.950 -0.088 0.000 2.171 171 F HA -0.023 4.512 4.527 0.013 0.000 0.300 171 F C 1.688 177.405 175.800 -0.139 0.000 1.090 171 F CA 1.103 59.055 58.000 -0.080 0.000 1.293 171 F CB -0.164 38.821 39.000 -0.025 0.000 1.013 171 F HN 0.043 nan 8.300 nan 0.000 0.486 172 L N -0.021 121.090 121.223 -0.186 0.000 2.131 172 L HA -0.228 4.119 4.340 0.012 0.000 0.210 172 L C 2.382 179.106 176.870 -0.244 0.000 1.092 172 L CA 1.563 56.243 54.840 -0.266 0.000 0.759 172 L CB -0.601 41.298 42.059 -0.267 0.000 0.903 172 L HN 0.136 nan 8.230 nan 0.000 0.435 173 K N -0.476 119.811 120.400 -0.188 0.000 2.128 173 K HA 0.071 4.398 4.320 0.012 0.000 0.202 173 K C 0.224 176.725 176.600 -0.165 0.000 1.050 173 K CA 0.545 56.745 56.287 -0.145 0.000 0.966 173 K CB 0.342 32.788 32.500 -0.092 0.000 0.759 173 K HN 0.248 nan 8.250 nan 0.000 0.454 174 N N 1.152 119.746 118.700 -0.177 0.000 2.762 174 N HA 0.159 4.906 4.740 0.012 0.000 0.252 174 N C -2.566 172.810 175.510 -0.223 0.000 1.269 174 N CA -1.111 51.840 53.050 -0.164 0.000 0.799 174 N CB 1.592 40.027 38.487 -0.087 0.000 1.173 174 N HN -0.117 nan 8.380 nan 0.000 0.516 175 P HA -0.048 nan 4.420 nan 0.000 0.220 175 P C 1.551 178.779 177.300 -0.119 0.000 1.144 175 P CA 1.026 63.782 63.100 -0.572 0.000 0.800 175 P CB 0.381 31.687 31.700 -0.657 0.000 0.772 176 M N -1.354 118.186 119.600 -0.100 0.000 2.288 176 M HA -0.095 4.392 4.480 0.012 0.000 0.266 176 M C 1.207 177.508 176.300 0.001 0.000 1.072 176 M CA 1.449 56.722 55.300 -0.045 0.000 1.132 176 M CB -1.054 31.498 32.600 -0.079 0.000 1.386 176 M HN -0.077 nan 8.290 nan 0.000 0.432 177 D N 1.030 121.433 120.400 0.005 0.000 2.172 177 D HA -0.188 4.459 4.640 0.012 0.000 0.196 177 D C 1.675 178.006 176.300 0.051 0.000 0.999 177 D CA 1.060 55.073 54.000 0.023 0.000 0.856 177 D CB -0.351 40.463 40.800 0.023 0.000 0.934 177 D HN 0.246 nan 8.370 nan 0.000 0.453 178 I N 0.445 121.085 120.570 0.115 0.000 2.361 178 I HA -0.186 3.991 4.170 0.012 0.000 0.251 178 I C 1.910 178.041 176.117 0.023 0.000 1.133 178 I CA 0.923 62.296 61.300 0.121 0.000 1.413 178 I CB -0.125 38.024 38.000 0.248 0.000 1.073 178 I HN 0.010 nan 8.210 nan 0.000 0.424 179 L N -0.034 121.188 121.223 -0.002 0.000 2.083 179 L HA -0.235 4.112 4.340 0.012 0.000 0.209 179 L C 2.095 178.910 176.870 -0.091 0.000 1.083 179 L CA 1.503 56.280 54.840 -0.104 0.000 0.752 179 L CB -0.972 41.051 42.059 -0.061 0.000 0.899 179 L HN 0.283 nan 8.230 nan 0.000 0.433 180 N N 0.052 118.727 118.700 -0.042 0.000 2.188 180 N HA -0.118 4.629 4.740 0.012 0.000 0.184 180 N C 1.886 177.377 175.510 -0.031 0.000 1.018 180 N CA 1.017 54.048 53.050 -0.032 0.000 0.858 180 N CB -0.221 38.256 38.487 -0.016 0.000 0.989 180 N HN 0.238 nan 8.380 nan 0.000 0.426 181 L N -0.405 120.804 121.223 -0.024 0.000 2.093 181 L HA -0.063 4.284 4.340 0.012 0.000 0.208 181 L C 1.930 178.780 176.870 -0.033 0.000 1.085 181 L CA 0.580 55.411 54.840 -0.015 0.000 0.755 181 L CB -0.425 41.638 42.059 0.006 0.000 0.904 181 L HN 0.041 nan 8.230 nan 0.000 0.435 182 V N 0.038 119.904 119.914 -0.080 0.000 2.270 182 V HA -0.286 3.841 4.120 0.012 0.000 0.245 182 V C 2.699 178.749 176.094 -0.073 0.000 1.043 182 V CA 1.889 64.117 62.300 -0.119 0.000 1.014 182 V CB -0.621 30.985 31.823 -0.362 0.000 0.645 182 V HN 0.445 nan 8.190 nan 0.000 0.447 183 R N 0.211 120.665 120.500 -0.078 0.000 2.103 183 R HA -0.218 4.129 4.340 0.012 0.000 0.242 183 R C 1.907 178.197 176.300 -0.016 0.000 1.142 183 R CA 2.213 58.290 56.100 -0.039 0.000 0.960 183 R CB -0.375 29.902 30.300 -0.038 0.000 0.858 183 R HN 0.515 nan 8.270 nan 0.000 0.439 184 D N -0.240 120.149 120.400 -0.017 0.000 2.312 184 D HA -0.069 4.578 4.640 0.012 0.000 0.211 184 D C 0.443 176.740 176.300 -0.005 0.000 0.964 184 D CA 0.824 54.818 54.000 -0.009 0.000 0.877 184 D CB -0.003 40.792 40.800 -0.008 0.000 0.924 184 D HN 0.305 nan 8.370 nan 0.000 0.515 185 N N -0.162 118.535 118.700 -0.005 0.000 2.238 185 N HA 0.098 4.845 4.740 0.012 0.000 0.235 185 N C -0.119 175.396 175.510 0.009 0.000 1.209 185 N CA -0.081 52.968 53.050 -0.001 0.000 0.879 185 N CB 1.441 39.929 38.487 0.001 0.000 1.136 185 N HN 0.219 nan 8.380 nan 0.000 0.517 186 M N 0.923 120.535 119.600 0.021 0.000 2.537 186 M HA 0.446 4.933 4.480 0.012 0.000 0.324 186 M C -0.825 175.507 176.300 0.054 0.000 1.187 186 M CA -0.596 54.738 55.300 0.057 0.000 0.993 186 M CB 1.805 34.459 32.600 0.090 0.000 1.666 186 M HN -0.159 nan 8.290 nan 0.000 0.461 187 I N 5.159 125.779 120.570 0.084 0.000 2.436 187 I HA 0.192 4.369 4.170 0.012 0.000 0.289 187 I C -0.713 175.498 176.117 0.156 0.000 1.083 187 I CA 0.037 61.377 61.300 0.066 0.000 1.372 187 I CB 0.073 38.074 38.000 0.002 0.000 1.408 187 I HN 0.598 nan 8.210 nan 0.000 0.516 188 L N 4.319 125.605 121.223 0.105 0.000 2.322 188 L HA 0.639 4.986 4.340 0.012 0.000 0.252 188 L C 0.929 177.856 176.870 0.094 0.000 1.055 188 L CA -0.786 54.118 54.840 0.107 0.000 0.849 188 L CB 1.812 43.909 42.059 0.062 0.000 1.446 188 L HN 0.730 nan 8.230 nan 0.000 0.416 189 G N 0.565 109.415 108.800 0.083 0.000 2.148 189 G HA2 -0.174 3.793 3.960 0.012 0.000 0.254 189 G HA3 -0.174 3.793 3.960 0.012 0.000 0.254 189 G C -0.287 174.665 174.900 0.087 0.000 0.981 189 G CA 0.267 45.409 45.100 0.070 0.000 0.670 189 G HN 0.759 nan 8.290 nan 0.000 0.528 190 V N -3.599 116.394 119.914 0.131 0.000 3.074 190 V HA 0.853 4.980 4.120 0.012 0.000 0.314 190 V C 0.509 176.705 176.094 0.169 0.000 1.117 190 V CA -1.434 60.956 62.300 0.150 0.000 1.014 190 V CB 1.765 33.705 31.823 0.195 0.000 1.057 190 V HN 0.451 nan 8.190 nan 0.000 0.438 191 R N 1.076 121.662 120.500 0.143 0.000 2.438 191 R HA 0.671 5.018 4.340 0.012 0.000 0.287 191 R C -0.546 175.843 176.300 0.148 0.000 1.077 191 R CA 0.127 56.297 56.100 0.117 0.000 1.034 191 R CB 1.251 31.599 30.300 0.079 0.000 0.993 191 R HN 1.133 nan 8.270 nan 0.000 0.459 192 V N 0.128 120.084 119.914 0.069 0.000 3.130 192 V HA 0.608 4.735 4.120 0.012 0.000 0.310 192 V C -1.314 174.731 176.094 -0.082 0.000 1.158 192 V CA -1.087 61.202 62.300 -0.019 0.000 1.029 192 V CB 2.016 33.770 31.823 -0.117 0.000 1.057 192 V HN 0.795 nan 8.190 nan 0.000 0.436 193 K N 2.196 122.512 120.400 -0.140 0.000 2.345 193 K HA 0.648 4.975 4.320 0.012 0.000 0.255 193 K C -1.567 174.860 176.600 -0.288 0.000 0.934 193 K CA -0.832 55.338 56.287 -0.195 0.000 0.801 193 K CB 1.743 34.176 32.500 -0.113 0.000 1.137 193 K HN 0.730 nan 8.250 nan 0.000 0.424 194 I N 5.801 126.052 120.570 -0.531 0.000 2.312 194 I HA 0.240 4.417 4.170 0.012 0.000 0.290 194 I C -0.440 175.462 176.117 -0.359 0.000 1.008 194 I CA -0.868 60.123 61.300 -0.516 0.000 1.226 194 I CB 1.038 38.483 38.000 -0.924 0.000 1.371 194 I HN 0.479 nan 8.210 nan 0.000 0.468 195 L N 6.112 127.242 121.223 -0.156 0.000 2.272 195 L HA 0.714 5.061 4.340 0.012 0.000 0.289 195 L C 0.737 177.589 176.870 -0.030 0.000 1.032 195 L CA 0.172 54.965 54.840 -0.079 0.000 0.810 195 L CB 0.678 42.709 42.059 -0.046 0.000 1.205 195 L HN 0.829 nan 8.230 nan 0.000 0.422 196 G N 2.763 111.559 108.800 -0.007 0.000 3.349 196 G HA2 0.060 4.027 3.960 0.012 0.000 0.155 196 G HA3 0.060 4.027 3.960 0.012 0.000 0.155 196 G C -0.770 174.144 174.900 0.024 0.000 1.219 196 G CA -0.287 44.824 45.100 0.017 0.000 1.356 196 G HN 0.390 nan 8.290 nan 0.000 0.687 197 D N 2.238 122.665 120.400 0.045 0.000 2.498 197 D HA 0.469 5.116 4.640 0.012 0.000 0.229 197 D C 1.083 177.415 176.300 0.054 0.000 1.188 197 D CA 1.603 55.627 54.000 0.040 0.000 1.028 197 D CB 0.012 40.836 40.800 0.041 0.000 1.087 197 D HN 0.952 nan 8.370 nan 0.000 0.510 198 G N 1.750 110.574 108.800 0.039 0.000 2.481 198 G HA2 -0.133 3.834 3.960 0.012 0.000 0.230 198 G HA3 -0.133 3.834 3.960 0.012 0.000 0.230 198 G C -0.368 174.557 174.900 0.043 0.000 1.210 198 G CA -0.067 45.059 45.100 0.044 0.000 0.936 198 G HN 0.935 nan 8.290 nan 0.000 0.583 199 S N -1.173 114.568 115.700 0.068 0.000 2.595 199 S HA 0.887 5.364 4.470 0.012 0.000 0.270 199 S C -0.919 173.757 174.600 0.128 0.000 1.145 199 S CA 0.182 58.395 58.200 0.020 0.000 0.825 199 S CB 1.993 65.168 63.200 -0.042 0.000 1.107 199 S HN 2.409 nan 8.310 nan 0.000 0.461 200 F N -1.050 118.903 119.950 0.004 0.000 2.668 200 F HA 0.903 5.438 4.527 0.013 0.000 0.309 200 F C -1.063 174.736 175.800 -0.000 0.000 1.117 200 F CA -0.897 57.103 58.000 0.001 0.000 0.951 200 F CB 1.025 40.024 39.000 -0.003 0.000 1.323 200 F HN 0.724 nan 8.300 nan 0.000 0.451 201 E N 0.597 120.919 120.200 0.204 0.000 2.320 201 E HA 0.814 5.172 4.350 0.012 0.000 0.264 201 E C -0.551 176.165 176.600 0.193 0.000 0.923 201 E CA -1.427 55.030 56.400 0.094 0.000 0.796 201 E CB 2.556 32.288 29.700 0.052 0.000 1.262 201 E HN 1.140 nan 8.360 nan 0.000 0.428 202 G N 0.446 109.318 108.800 0.121 0.000 2.322 202 G HA2 0.261 4.228 3.960 0.012 0.000 0.295 202 G HA3 0.261 4.228 3.960 0.012 0.000 0.295 202 G C -1.591 173.359 174.900 0.083 0.000 1.369 202 G CA -0.898 44.273 45.100 0.117 0.000 0.821 202 G HN 0.266 nan 8.290 nan 0.000 0.536 203 I N 1.482 122.094 120.570 0.070 0.000 2.371 203 I HA 0.490 4.667 4.170 0.012 0.000 0.290 203 I C 1.106 177.254 176.117 0.052 0.000 1.028 203 I CA -0.639 60.699 61.300 0.064 0.000 1.345 203 I CB 0.942 38.973 38.000 0.052 0.000 1.407 203 I HN 0.719 nan 8.210 nan 0.000 0.501 204 A N 6.898 129.753 122.820 0.059 0.000 2.410 204 A HA 0.220 4.547 4.320 0.012 0.000 0.292 204 A C 1.122 178.721 177.584 0.026 0.000 1.232 204 A CA -0.287 51.765 52.037 0.024 0.000 0.893 204 A CB -0.045 18.985 19.000 0.051 0.000 1.131 204 A HN 0.727 nan 8.150 nan 0.000 0.530 205 E N 1.076 121.276 120.200 -0.000 0.000 2.086 205 E HA 0.040 4.397 4.350 0.012 0.000 0.190 205 E C 0.071 176.668 176.600 -0.004 0.000 0.975 205 E CA 0.968 57.370 56.400 0.004 0.000 0.813 205 E CB 0.216 29.915 29.700 -0.001 0.000 0.768 205 E HN 0.847 nan 8.360 nan 0.000 0.457 206 D N -1.413 118.969 120.400 -0.029 0.000 2.827 206 D HA 0.170 4.817 4.640 0.012 0.000 0.336 206 D C -1.508 174.755 176.300 -0.061 0.000 1.374 206 D CA -0.571 53.412 54.000 -0.028 0.000 0.794 206 D CB 0.458 41.251 40.800 -0.012 0.000 1.364 206 D HN -0.039 nan 8.370 nan 0.000 0.464 207 I N -0.722 119.827 120.570 -0.036 0.000 2.530 207 I HA 0.689 4.866 4.170 0.012 0.000 0.297 207 I C -0.168 175.964 176.117 0.024 0.000 1.011 207 I CA -0.836 60.453 61.300 -0.018 0.000 1.107 207 I CB 1.749 39.759 38.000 0.017 0.000 1.285 207 I HN 0.283 nan 8.210 nan 0.000 0.436 208 D N 3.172 123.618 120.400 0.077 0.000 2.507 208 D HA 0.062 4.709 4.640 0.012 0.000 0.280 208 D C 0.673 177.048 176.300 0.125 0.000 1.219 208 D CA -0.252 53.811 54.000 0.105 0.000 1.085 208 D CB 0.214 41.100 40.800 0.143 0.000 1.134 208 D HN 0.721 nan 8.370 nan 0.000 0.583 209 D N -1.132 119.348 120.400 0.134 0.000 2.378 209 D HA -0.146 4.501 4.640 0.012 0.000 0.222 209 D C 1.024 177.257 176.300 -0.111 0.000 0.980 209 D CA 0.518 54.525 54.000 0.012 0.000 0.907 209 D CB -0.422 40.360 40.800 -0.030 0.000 0.899 209 D HN 0.302 nan 8.370 nan 0.000 0.527 210 F N -0.099 119.921 119.950 0.118 0.000 2.678 210 F HA 0.352 4.886 4.527 0.011 0.000 0.305 210 F C 2.007 177.969 175.800 0.271 0.000 1.090 210 F CA 0.299 58.400 58.000 0.168 0.000 1.272 210 F CB 0.945 40.032 39.000 0.145 0.000 1.060 210 F HN 0.164 nan 8.300 nan 0.000 0.576 211 G N 0.944 109.981 108.800 0.395 0.000 2.157 211 G HA2 -0.277 3.690 3.960 0.012 0.000 0.248 211 G HA3 -0.277 3.690 3.960 0.012 0.000 0.248 211 G C 0.413 175.700 174.900 0.646 0.000 0.979 211 G CA -0.523 44.886 45.100 0.515 0.000 0.650 211 G HN 0.280 nan 8.290 nan 0.000 0.529 212 R N -0.444 120.318 120.500 0.436 0.000 2.543 212 R HA 0.475 4.822 4.340 0.012 0.000 0.277 212 R C 0.229 176.531 176.300 0.003 0.000 1.074 212 R CA -0.645 55.641 56.100 0.309 0.000 1.076 212 R CB 0.890 31.310 30.300 0.200 0.000 0.993 212 R HN 0.203 nan 8.270 nan 0.000 0.459 213 L N 4.377 125.330 121.223 -0.450 0.000 2.319 213 L HA 0.207 4.554 4.340 0.012 0.000 0.280 213 L C -0.553 176.118 176.870 -0.332 0.000 1.099 213 L CA 0.133 54.527 54.840 -0.744 0.000 0.828 213 L CB 0.658 41.771 42.059 -1.577 0.000 1.150 213 L HN 0.432 nan 8.230 nan 0.000 0.442 214 I N 6.776 127.228 120.570 -0.197 0.000 2.304 214 I HA 0.280 4.457 4.170 0.012 0.000 0.291 214 I C -0.120 175.957 176.117 -0.066 0.000 1.018 214 I CA -0.327 60.918 61.300 -0.092 0.000 1.260 214 I CB 0.871 38.842 38.000 -0.048 0.000 1.390 214 I HN 0.390 nan 8.210 nan 0.000 0.475 215 I N 6.472 127.030 120.570 -0.019 0.000 2.433 215 I HA 0.382 4.559 4.170 0.012 0.000 0.292 215 I C 0.336 176.471 176.117 0.030 0.000 1.001 215 I CA -0.719 60.606 61.300 0.041 0.000 1.119 215 I CB 1.835 39.948 38.000 0.189 0.000 1.289 215 I HN 0.523 nan 8.210 nan 0.000 0.438 216 R N 5.812 126.332 120.500 0.034 0.000 2.246 216 R HA 0.527 4.874 4.340 0.012 0.000 0.332 216 R C -1.148 175.175 176.300 0.038 0.000 0.974 216 R CA -0.687 55.424 56.100 0.019 0.000 0.837 216 R CB 0.793 31.102 30.300 0.015 0.000 1.145 216 R HN 0.376 nan 8.270 nan 0.000 0.467 217 L N 3.119 124.356 121.223 0.022 0.000 2.466 217 L HA 0.080 4.427 4.340 0.012 0.000 0.257 217 L C 1.303 178.189 176.870 0.026 0.000 1.189 217 L CA 0.342 55.206 54.840 0.040 0.000 0.813 217 L CB 0.789 42.850 42.059 0.003 0.000 1.118 217 L HN 0.634 nan 8.230 nan 0.000 0.471 218 D N -0.461 119.960 120.400 0.034 0.000 2.221 218 D HA -0.158 4.490 4.640 0.012 0.000 0.204 218 D C 1.953 178.260 176.300 0.012 0.000 0.982 218 D CA 1.577 55.591 54.000 0.024 0.000 0.857 218 D CB 0.003 40.819 40.800 0.027 0.000 0.934 218 D HN 0.691 nan 8.370 nan 0.000 0.475 219 S N -1.078 114.625 115.700 0.006 0.000 2.481 219 S HA 0.133 4.610 4.470 0.012 0.000 0.231 219 S C 1.851 176.445 174.600 -0.008 0.000 0.996 219 S CA 1.053 59.251 58.200 -0.004 0.000 0.942 219 S CB 0.278 63.471 63.200 -0.011 0.000 0.768 219 S HN 0.352 nan 8.310 nan 0.000 0.520 220 G N 0.855 109.650 108.800 -0.008 0.000 2.232 220 G HA2 -0.270 3.697 3.960 0.012 0.000 0.226 220 G HA3 -0.270 3.697 3.960 0.012 0.000 0.226 220 G C -0.117 174.769 174.900 -0.024 0.000 0.996 220 G CA 0.093 45.187 45.100 -0.011 0.000 0.626 220 G HN 0.732 nan 8.290 nan 0.000 0.509 221 E N 0.670 120.848 120.200 -0.037 0.000 2.442 221 E HA 0.370 4.727 4.350 0.012 0.000 0.262 221 E C -0.132 176.427 176.600 -0.068 0.000 1.004 221 E CA -0.032 56.331 56.400 -0.060 0.000 0.928 221 E CB 0.657 30.305 29.700 -0.088 0.000 0.937 221 E HN 0.192 nan 8.360 nan 0.000 0.446 222 V N 5.124 124.995 119.914 -0.072 0.000 2.417 222 V HA 0.336 4.464 4.120 0.012 0.000 0.291 222 V C -0.160 175.870 176.094 -0.105 0.000 1.024 222 V CA -0.542 61.717 62.300 -0.068 0.000 0.861 222 V CB 1.592 33.389 31.823 -0.043 0.000 0.985 222 V HN 0.638 nan 8.190 nan 0.000 0.436 223 K N 3.739 124.065 120.400 -0.123 0.000 2.316 223 K HA 0.629 4.956 4.320 0.012 0.000 0.251 223 K C -1.022 175.539 176.600 -0.065 0.000 0.934 223 K CA -0.922 55.270 56.287 -0.158 0.000 0.802 223 K CB 2.602 34.867 32.500 -0.391 0.000 1.171 223 K HN 0.531 nan 8.250 nan 0.000 0.426 224 K N 1.898 122.272 120.400 -0.043 0.000 2.307 224 K HA 0.357 4.684 4.320 0.012 0.000 0.263 224 K C -0.816 175.801 176.600 0.028 0.000 0.973 224 K CA -0.772 55.506 56.287 -0.015 0.000 0.846 224 K CB 1.867 34.363 32.500 -0.007 0.000 1.100 224 K HN 0.185 nan 8.250 nan 0.000 0.438 225 V N 4.968 124.885 119.914 0.005 0.000 2.394 225 V HA 0.383 4.510 4.120 0.012 0.000 0.282 225 V C 0.110 176.352 176.094 0.248 0.000 1.031 225 V CA -0.777 61.574 62.300 0.086 0.000 0.881 225 V CB 1.058 32.855 31.823 -0.042 0.000 0.982 225 V HN 0.649 nan 8.190 nan 0.000 0.451 226 I N 4.386 125.157 120.570 0.334 0.000 2.412 226 I HA 0.358 4.535 4.170 0.012 0.000 0.296 226 I C -0.539 175.876 176.117 0.497 0.000 0.987 226 I CA -0.708 60.837 61.300 0.409 0.000 1.180 226 I CB 1.403 39.535 38.000 0.220 0.000 1.340 226 I HN 0.565 nan 8.210 nan 0.000 0.455 227 Y N 4.313 124.818 120.300 0.343 0.000 2.301 227 Y HA 0.559 5.117 4.550 0.013 0.000 0.328 227 Y C 0.919 176.834 175.900 0.024 0.000 1.242 227 Y CA 0.744 58.890 58.100 0.077 0.000 1.323 227 Y CB 1.316 39.570 38.460 -0.342 0.000 1.266 227 Y HN 0.733 nan 8.280 nan 0.000 0.527 228 G N 2.762 111.105 108.800 -0.762 0.000 4.077 228 G HA2 -0.162 3.805 3.960 0.012 0.000 0.199 228 G HA3 -0.162 3.805 3.960 0.012 0.000 0.199 228 G C 0.089 174.743 174.900 -0.411 0.000 1.302 228 G CA 0.151 44.950 45.100 -0.503 0.000 0.918 228 G HN 0.540 nan 8.290 nan 0.000 0.369 229 D N 1.113 121.360 120.400 -0.255 0.000 2.720 229 D HA 0.414 5.061 4.640 0.012 0.000 0.285 229 D C 0.215 176.456 176.300 -0.097 0.000 1.359 229 D CA 0.657 54.566 54.000 -0.152 0.000 0.818 229 D CB 1.858 42.613 40.800 -0.075 0.000 1.108 229 D HN 0.713 nan 8.370 nan 0.000 0.474 230 V N -2.840 116.999 119.914 -0.125 0.000 3.159 230 V HA 0.792 4.919 4.120 0.012 0.000 0.308 230 V C -0.449 175.687 176.094 0.070 0.000 1.190 230 V CA -0.667 61.639 62.300 0.011 0.000 1.037 230 V CB 2.355 34.255 31.823 0.128 0.000 1.060 230 V HN -0.131 nan 8.190 nan 0.000 0.437 231 S N 2.194 117.947 115.700 0.088 0.000 2.538 231 S HA 0.745 5.222 4.470 0.012 0.000 0.288 231 S C -0.877 173.765 174.600 0.071 0.000 1.108 231 S CA -0.530 57.737 58.200 0.112 0.000 0.971 231 S CB 1.614 64.844 63.200 0.050 0.000 1.041 231 S HN 1.056 nan 8.310 nan 0.000 0.483 232 L N 3.386 124.656 121.223 0.079 0.000 2.307 232 L HA 0.699 5.046 4.340 0.012 0.000 0.284 232 L C -0.426 176.364 176.870 -0.134 0.000 1.023 232 L CA -0.544 54.276 54.840 -0.033 0.000 0.810 232 L CB 0.993 43.067 42.059 0.026 0.000 1.231 232 L HN 0.640 nan 8.230 nan 0.000 0.423 233 R N 3.775 124.164 120.500 -0.185 0.000 2.575 233 R HA 0.448 4.795 4.340 0.012 0.000 0.293 233 R C -1.537 174.656 176.300 -0.178 0.000 0.983 233 R CA -0.652 55.361 56.100 -0.145 0.000 0.887 233 R CB 1.359 31.634 30.300 -0.042 0.000 1.184 233 R HN 0.484 nan 8.270 nan 0.000 0.445 234 F N 3.713 123.710 119.950 0.079 0.000 2.429 234 F HA 0.299 4.835 4.527 0.016 0.000 0.348 234 F C 0.640 176.449 175.800 0.015 0.000 1.109 234 F CA -0.064 57.980 58.000 0.075 0.000 1.232 234 F CB 0.684 39.773 39.000 0.148 0.000 1.157 234 F HN 0.228 nan 8.300 nan 0.000 0.564 235 L N 0.000 121.343 121.223 0.199 0.000 2.949 235 L HA 0.000 4.347 4.340 0.012 0.000 0.249 235 L CA 0.000 54.892 54.840 0.086 0.000 0.813 235 L CB 0.000 42.094 42.059 0.059 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502