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 2whu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.021 0.000 1.055 2 S CA 0.000 58.209 58.200 0.016 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 2.775 122.710 119.914 0.036 0.000 2.469 3 V HA 0.075 4.195 4.120 0.000 0.000 0.251 3 V C 0.997 177.086 176.094 -0.009 0.000 1.064 3 V CA 1.436 63.754 62.300 0.029 0.000 1.066 3 V CB -0.615 31.249 31.823 0.068 0.000 0.667 3 V HN 0.771 nan 8.190 nan 0.000 0.461 4 I N 0.279 120.864 120.570 0.025 0.000 2.418 4 I HA 0.630 4.801 4.170 0.000 0.000 0.287 4 I C 0.286 176.470 176.117 0.110 0.000 1.008 4 I CA -0.550 60.753 61.300 0.005 0.000 1.104 4 I CB 1.639 39.647 38.000 0.013 0.000 1.264 4 I HN 0.146 nan 8.210 nan 0.000 0.438 5 A N 5.722 128.563 122.820 0.035 0.000 2.346 5 A HA 0.297 4.618 4.320 0.000 0.000 0.252 5 A C 0.953 178.640 177.584 0.172 0.000 1.089 5 A CA -0.130 51.941 52.037 0.056 0.000 0.797 5 A CB 0.417 19.414 19.000 -0.006 0.000 1.047 5 A HN 0.834 nan 8.150 nan 0.000 0.494 6 K N -0.944 119.503 120.400 0.079 0.000 2.288 6 K HA -0.048 4.273 4.320 0.000 0.000 0.201 6 K C 0.287 176.992 176.600 0.177 0.000 1.048 6 K CA 1.232 57.590 56.287 0.118 0.000 0.956 6 K CB 0.120 32.610 32.500 -0.016 0.000 0.746 6 K HN 0.661 nan 8.250 nan 0.000 0.461 7 Q N 0.819 120.693 119.800 0.124 0.000 2.269 7 Q HA 0.347 4.688 4.340 0.000 0.000 0.263 7 Q C -1.479 174.591 176.000 0.116 0.000 0.983 7 Q CA -0.210 55.678 55.803 0.140 0.000 0.777 7 Q CB 1.131 29.928 28.738 0.098 0.000 1.273 7 Q HN -0.053 nan 8.270 nan 0.000 0.440 8 M N 2.119 121.836 119.600 0.195 0.000 2.518 8 M HA 0.574 5.055 4.480 0.000 0.000 0.300 8 M C -0.151 176.323 176.300 0.290 0.000 1.175 8 M CA -0.969 54.425 55.300 0.156 0.000 0.890 8 M CB 2.523 35.134 32.600 0.018 0.000 1.710 8 M HN 0.788 nan 8.290 nan 0.000 0.453 9 T N -1.255 113.393 114.554 0.156 0.000 2.888 9 T HA 0.813 5.163 4.350 0.000 0.000 0.283 9 T C -0.851 174.012 174.700 0.273 0.000 1.013 9 T CA -0.375 61.794 62.100 0.115 0.000 0.938 9 T CB 1.221 70.089 68.868 -0.001 0.000 1.298 9 T HN 0.748 nan 8.240 nan 0.000 0.580 10 Y N -2.347 118.033 120.300 0.133 0.000 2.713 10 Y HA 0.819 5.369 4.550 0.000 0.000 0.335 10 Y C -1.426 174.494 175.900 0.034 0.000 1.222 10 Y CA -1.637 56.530 58.100 0.111 0.000 1.061 10 Y CB 0.944 39.567 38.460 0.271 0.000 1.314 10 Y HN 0.918 nan 8.280 nan 0.000 0.453 11 K N 1.108 121.685 120.400 0.296 0.000 2.464 11 K HA 0.804 5.124 4.320 0.000 0.000 0.253 11 K C -2.456 174.224 176.600 0.133 0.000 0.933 11 K CA -0.807 55.543 56.287 0.105 0.000 0.801 11 K CB 2.562 35.059 32.500 -0.005 0.000 1.271 11 K HN 0.949 nan 8.250 nan 0.000 0.430 12 V N 4.880 124.816 119.914 0.037 0.000 2.888 12 V HA 0.599 4.719 4.120 0.000 0.000 0.309 12 V C -1.987 174.043 176.094 -0.106 0.000 1.114 12 V CA -0.484 61.909 62.300 0.155 0.000 0.940 12 V CB 1.584 33.656 31.823 0.415 0.000 1.021 12 V HN 0.796 nan 8.190 nan 0.000 0.426 13 Y N 6.417 126.832 120.300 0.192 0.000 2.338 13 Y HA 0.737 5.288 4.550 0.000 0.000 0.333 13 Y C 0.023 175.973 175.900 0.083 0.000 0.968 13 Y CA -0.530 57.644 58.100 0.123 0.000 1.123 13 Y CB 2.110 40.624 38.460 0.090 0.000 1.165 13 Y HN 0.706 nan 8.280 nan 0.000 0.452 14 M N 3.835 123.553 119.600 0.196 0.000 2.433 14 M HA 0.781 5.261 4.480 0.000 0.000 0.290 14 M C -1.619 174.647 176.300 -0.058 0.000 1.173 14 M CA -0.232 55.110 55.300 0.070 0.000 0.905 14 M CB 2.022 34.683 32.600 0.101 0.000 1.692 14 M HN 0.624 nan 8.290 nan 0.000 0.462 15 S N 2.326 117.884 115.700 -0.236 0.000 2.552 15 S HA 1.025 5.495 4.470 0.000 0.000 0.272 15 S C -0.688 173.493 174.600 -0.698 0.000 1.150 15 S CA -0.093 57.763 58.200 -0.574 0.000 0.849 15 S CB 1.703 64.712 63.200 -0.320 0.000 1.113 15 S HN 1.452 nan 8.310 nan 0.000 0.458 16 G N 0.364 108.447 108.800 -1.194 0.000 2.360 16 G HA2 0.533 4.493 3.960 0.000 0.000 0.276 16 G HA3 0.533 4.493 3.960 0.000 0.000 0.276 16 G C -1.652 172.924 174.900 -0.539 0.000 1.256 16 G CA -0.199 44.509 45.100 -0.654 0.000 0.890 16 G HN 1.154 nan 8.290 nan 0.000 0.486 17 T N 0.069 114.605 114.554 -0.031 0.000 2.928 17 T HA 0.594 4.944 4.350 0.000 0.000 0.296 17 T C -1.007 173.819 174.700 0.209 0.000 1.000 17 T CA -0.367 61.848 62.100 0.193 0.000 0.989 17 T CB 1.896 70.867 68.868 0.172 0.000 1.005 17 T HN 0.777 nan 8.240 nan 0.000 0.442 18 V N 4.083 124.135 119.914 0.230 0.000 2.378 18 V HA 0.400 4.520 4.120 0.000 0.000 0.288 18 V C 0.235 176.387 176.094 0.096 0.000 1.016 18 V CA -0.949 61.356 62.300 0.008 0.000 0.840 18 V CB 1.080 32.560 31.823 -0.572 0.000 0.994 18 V HN 0.990 nan 8.190 nan 0.000 0.431 19 N N 4.133 122.911 118.700 0.130 0.000 2.714 19 N HA -0.198 4.543 4.740 0.000 0.000 0.252 19 N C 1.070 176.674 175.510 0.157 0.000 1.014 19 N CA 1.619 54.751 53.050 0.137 0.000 0.735 19 N CB -0.899 37.664 38.487 0.127 0.000 0.924 19 N HN 1.530 nan 8.380 nan 0.000 0.540 20 G N -0.512 108.389 108.800 0.168 0.000 2.198 20 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 20 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 20 G C -0.285 174.768 174.900 0.256 0.000 1.042 20 G CA 0.708 45.914 45.100 0.177 0.000 0.791 20 G HN 0.992 nan 8.290 nan 0.000 0.502 21 H N -1.413 117.782 119.070 0.208 0.000 3.036 21 H HA 0.525 5.081 4.556 0.000 0.000 0.295 21 H C -0.187 175.383 175.328 0.403 0.000 1.124 21 H CA -1.054 55.158 56.048 0.272 0.000 1.507 21 H CB 0.328 30.240 29.762 0.250 0.000 1.591 21 H HN 0.340 nan 8.280 nan 0.000 0.510 22 Y N 6.232 126.600 120.300 0.114 0.000 2.397 22 Y HA 0.317 4.867 4.550 0.001 0.000 0.335 22 Y C -1.097 174.950 175.900 0.246 0.000 1.213 22 Y CA 0.236 58.410 58.100 0.124 0.000 1.391 22 Y CB 0.324 38.777 38.460 -0.011 0.000 1.293 22 Y HN 0.549 nan 8.280 nan 0.000 0.557 23 F N 1.164 120.826 119.950 -0.481 0.000 2.741 23 F HA 0.652 5.179 4.527 0.000 0.000 0.311 23 F C -1.853 173.743 175.800 -0.339 0.000 1.149 23 F CA -1.252 56.648 58.000 -0.166 0.000 0.930 23 F CB 1.287 40.356 39.000 0.115 0.000 1.312 23 F HN 0.410 nan 8.300 nan 0.000 0.450 24 E N 0.893 121.090 120.200 -0.004 0.000 2.343 24 E HA 0.787 5.137 4.350 0.000 0.000 0.270 24 E C -1.755 174.975 176.600 0.217 0.000 0.895 24 E CA -1.308 55.078 56.400 -0.023 0.000 0.767 24 E CB 3.267 33.002 29.700 0.058 0.000 1.248 24 E HN 0.551 nan 8.360 nan 0.000 0.440 25 V N 1.923 121.956 119.914 0.198 0.000 2.808 25 V HA 0.346 4.466 4.120 0.000 0.000 0.308 25 V C -1.037 175.181 176.094 0.206 0.000 1.099 25 V CA -0.625 61.832 62.300 0.262 0.000 0.920 25 V CB 2.172 34.205 31.823 0.350 0.000 1.014 25 V HN 0.647 nan 8.190 nan 0.000 0.425 26 E N 1.688 121.993 120.200 0.175 0.000 2.369 26 E HA 0.853 5.203 4.350 0.000 0.000 0.270 26 E C -0.283 176.365 176.600 0.080 0.000 0.909 26 E CA -0.697 55.742 56.400 0.066 0.000 0.775 26 E CB 2.861 32.564 29.700 0.005 0.000 1.270 26 E HN 0.927 nan 8.360 nan 0.000 0.445 27 G N 0.927 109.742 108.800 0.026 0.000 2.559 27 G HA2 0.385 4.345 3.960 0.000 0.000 0.291 27 G HA3 0.385 4.345 3.960 0.000 0.000 0.291 27 G C -1.882 173.027 174.900 0.014 0.000 1.424 27 G CA -0.663 44.472 45.100 0.057 0.000 0.786 27 G HN 0.429 nan 8.290 nan 0.000 0.485 28 D N -0.463 119.913 120.400 -0.039 0.000 2.780 28 D HA 0.588 5.228 4.640 0.000 0.000 0.242 28 D C -0.220 175.888 176.300 -0.320 0.000 1.135 28 D CA -0.270 53.642 54.000 -0.147 0.000 0.859 28 D CB 2.460 43.199 40.800 -0.100 0.000 1.530 28 D HN 0.752 nan 8.370 nan 0.000 0.493 29 G N 0.558 108.928 108.800 -0.717 0.000 2.642 29 G HA2 0.640 4.600 3.960 0.000 0.000 0.293 29 G HA3 0.640 4.600 3.960 0.000 0.000 0.293 29 G C -0.845 173.664 174.900 -0.651 0.000 1.341 29 G CA -0.731 43.800 45.100 -0.947 0.000 0.916 29 G HN 0.438 nan 8.290 nan 0.000 0.474 30 K N -1.153 119.023 120.400 -0.373 0.000 2.372 30 K HA 0.920 5.240 4.320 0.000 0.000 0.251 30 K C -0.288 176.290 176.600 -0.036 0.000 1.055 30 K CA -0.712 55.507 56.287 -0.115 0.000 0.879 30 K CB 2.281 34.760 32.500 -0.036 0.000 1.384 30 K HN 1.850 nan 8.250 nan 0.000 0.465 31 G N 0.445 109.380 108.800 0.224 0.000 2.337 31 G HA2 0.072 4.032 3.960 0.000 0.000 0.310 31 G HA3 0.072 4.032 3.960 0.000 0.000 0.310 31 G C -1.890 173.356 174.900 0.576 0.000 1.534 31 G CA -1.116 44.175 45.100 0.317 0.000 0.982 31 G HN 0.415 nan 8.290 nan 0.000 0.672 32 K N 1.896 122.534 120.400 0.396 0.000 2.292 32 K HA 0.306 4.626 4.320 0.000 0.000 0.290 32 K C -1.851 174.955 176.600 0.344 0.000 1.083 32 K CA -1.489 54.999 56.287 0.335 0.000 0.918 32 K CB 2.026 34.673 32.500 0.244 0.000 1.089 32 K HN 0.122 nan 8.250 nan 0.000 0.473 33 P HA -0.061 nan 4.420 nan 0.000 0.242 33 P C 0.053 177.208 177.300 -0.242 0.000 1.197 33 P CA 0.765 63.744 63.100 -0.202 0.000 0.765 33 P CB 0.115 31.383 31.700 -0.720 0.000 0.936 34 Y N -0.460 119.878 120.300 0.063 0.000 2.503 34 Y HA 0.044 4.594 4.550 0.000 0.000 0.277 34 Y C 2.261 178.214 175.900 0.087 0.000 1.102 34 Y CA 0.622 58.762 58.100 0.068 0.000 1.261 34 Y CB -0.140 38.348 38.460 0.047 0.000 1.096 34 Y HN -0.137 nan 8.280 nan 0.000 0.546 35 E N -0.447 119.887 120.200 0.224 0.000 2.112 35 E HA 0.063 4.414 4.350 0.000 0.000 0.190 35 E C 1.847 178.529 176.600 0.137 0.000 0.979 35 E CA 1.049 57.546 56.400 0.162 0.000 0.814 35 E CB -0.447 29.344 29.700 0.151 0.000 0.762 35 E HN 0.395 nan 8.360 nan 0.000 0.460 36 G N 1.548 110.444 108.800 0.161 0.000 2.130 36 G HA2 -0.239 3.722 3.960 0.000 0.000 0.216 36 G HA3 -0.239 3.722 3.960 0.000 0.000 0.216 36 G C -0.336 174.661 174.900 0.161 0.000 0.999 36 G CA 0.308 45.498 45.100 0.150 0.000 0.686 36 G HN 0.340 nan 8.290 nan 0.000 0.515 37 E N -0.036 120.282 120.200 0.196 0.000 2.256 37 E HA 0.714 5.064 4.350 0.000 0.000 0.267 37 E C -0.079 176.618 176.600 0.161 0.000 0.892 37 E CA -0.952 55.537 56.400 0.147 0.000 0.775 37 E CB 1.476 31.243 29.700 0.111 0.000 1.207 37 E HN 0.624 nan 8.360 nan 0.000 0.420 38 Q N 0.043 119.874 119.800 0.053 0.000 2.527 38 Q HA 0.516 4.856 4.340 0.000 0.000 0.280 38 Q C -1.244 174.733 176.000 -0.038 0.000 0.977 38 Q CA -1.058 54.702 55.803 -0.071 0.000 0.837 38 Q CB 1.806 30.317 28.738 -0.377 0.000 1.454 38 Q HN 0.633 nan 8.270 nan 0.000 0.387 39 T N -1.509 113.004 114.554 -0.067 0.000 2.926 39 T HA 0.873 5.223 4.350 0.000 0.000 0.289 39 T C -0.970 173.684 174.700 -0.077 0.000 1.054 39 T CA -0.609 61.472 62.100 -0.032 0.000 1.015 39 T CB 1.995 70.847 68.868 -0.026 0.000 1.167 39 T HN 0.887 nan 8.240 nan 0.000 0.526 40 V N -0.002 119.904 119.914 -0.014 0.000 3.204 40 V HA 0.715 4.835 4.120 0.000 0.000 0.298 40 V C -2.018 174.093 176.094 0.029 0.000 1.328 40 V CA -0.898 61.389 62.300 -0.022 0.000 1.035 40 V CB 2.330 34.258 31.823 0.176 0.000 1.095 40 V HN 1.095 nan 8.190 nan 0.000 0.442 41 K N 5.477 125.890 120.400 0.021 0.000 2.613 41 K HA 0.580 4.900 4.320 0.000 0.000 0.248 41 K C -1.807 174.830 176.600 0.062 0.000 0.959 41 K CA -0.655 55.646 56.287 0.023 0.000 0.855 41 K CB 1.811 34.301 32.500 -0.017 0.000 1.143 41 K HN 0.384 nan 8.250 nan 0.000 0.437 42 L N 1.656 122.932 121.223 0.089 0.000 2.333 42 L HA 0.608 4.949 4.340 0.000 0.000 0.269 42 L C 0.309 177.239 176.870 0.100 0.000 1.010 42 L CA -0.578 54.359 54.840 0.160 0.000 0.818 42 L CB 1.694 43.972 42.059 0.365 0.000 1.306 42 L HN 0.560 nan 8.230 nan 0.000 0.430 43 T N 0.424 115.062 114.554 0.139 0.000 2.906 43 T HA 0.481 4.831 4.350 0.000 0.000 0.295 43 T C -0.205 174.603 174.700 0.180 0.000 1.075 43 T CA -0.377 61.790 62.100 0.111 0.000 1.005 43 T CB 2.526 71.442 68.868 0.081 0.000 1.136 43 T HN 0.223 nan 8.240 nan 0.000 0.498 44 V N 3.281 123.293 119.914 0.163 0.000 2.125 44 V HA 0.123 4.243 4.120 0.000 0.000 0.263 44 V C 2.033 178.234 176.094 0.178 0.000 1.365 44 V CA -0.090 62.335 62.300 0.209 0.000 1.276 44 V CB -0.777 31.167 31.823 0.200 0.000 1.350 44 V HN 1.225 nan 8.190 nan 0.000 0.487 45 T N -0.223 114.439 114.554 0.180 0.000 2.802 45 T HA -0.203 4.147 4.350 0.000 0.000 0.269 45 T C 0.690 175.488 174.700 0.162 0.000 1.062 45 T CA 1.384 63.579 62.100 0.158 0.000 1.133 45 T CB 0.215 69.183 68.868 0.168 0.000 0.852 45 T HN 0.522 nan 8.240 nan 0.000 0.485 46 K N -1.067 119.449 120.400 0.194 0.000 2.569 46 K HA 0.462 4.783 4.320 0.000 0.000 0.259 46 K C 0.224 176.978 176.600 0.257 0.000 0.932 46 K CA -0.062 56.347 56.287 0.205 0.000 0.833 46 K CB 1.264 33.895 32.500 0.219 0.000 1.340 46 K HN 0.217 nan 8.250 nan 0.000 0.429 47 G N 1.479 110.418 108.800 0.233 0.000 2.141 47 G HA2 -0.208 3.752 3.960 0.000 0.000 0.242 47 G HA3 -0.208 3.752 3.960 0.000 0.000 0.242 47 G C 0.342 175.411 174.900 0.281 0.000 0.982 47 G CA -0.115 45.145 45.100 0.267 0.000 0.662 47 G HN 0.871 nan 8.290 nan 0.000 0.527 48 G N 0.524 109.440 108.800 0.194 0.000 2.491 48 G HA2 0.535 4.495 3.960 0.000 0.000 0.238 48 G HA3 0.535 4.495 3.960 0.000 0.000 0.238 48 G C -1.045 173.921 174.900 0.112 0.000 1.277 48 G CA 0.152 45.331 45.100 0.131 0.000 0.851 48 G HN 0.406 nan 8.290 nan 0.000 0.573 49 P HA 0.411 nan 4.420 nan 0.000 0.281 49 P C -0.350 176.908 177.300 -0.071 0.000 1.264 49 P CA -0.880 62.225 63.100 0.008 0.000 0.824 49 P CB 1.159 32.852 31.700 -0.012 0.000 1.092 50 L N 2.515 123.605 121.223 -0.222 0.000 2.410 50 L HA 0.200 4.540 4.340 0.000 0.000 0.273 50 L C -1.265 175.263 176.870 -0.570 0.000 1.144 50 L CA -1.226 53.265 54.840 -0.581 0.000 0.863 50 L CB -0.002 41.427 42.059 -1.051 0.000 1.140 50 L HN 0.320 nan 8.230 nan 0.000 0.463 51 P HA 0.042 nan 4.420 nan 0.000 0.255 51 P C -0.697 176.475 177.300 -0.214 0.000 1.427 51 P CA 0.304 63.210 63.100 -0.323 0.000 0.863 51 P CB -0.311 31.221 31.700 -0.279 0.000 1.444 52 F N -2.435 117.332 119.950 -0.305 0.000 2.692 52 F HA 0.811 5.338 4.527 0.000 0.000 0.320 52 F C -0.930 174.674 175.800 -0.327 0.000 1.123 52 F CA -2.356 55.442 58.000 -0.337 0.000 0.961 52 F CB 0.393 39.141 39.000 -0.420 0.000 1.383 52 F HN -0.204 nan 8.300 nan 0.000 0.483 53 A N 1.852 124.642 122.820 -0.050 0.000 2.401 53 A HA 0.150 4.470 4.320 0.000 0.000 0.259 53 A C 0.564 178.108 177.584 -0.067 0.000 1.103 53 A CA -0.401 51.528 52.037 -0.179 0.000 0.789 53 A CB -0.126 18.751 19.000 -0.204 0.000 1.035 53 A HN 1.086 nan 8.150 nan 0.000 0.491 54 W N 2.603 123.650 121.300 -0.422 0.000 2.387 54 W HA -0.160 4.500 4.660 0.000 0.000 0.272 54 W C 0.202 176.725 176.519 0.007 0.000 1.224 54 W CA 2.038 59.229 57.345 -0.256 0.000 1.210 54 W CB 0.099 29.328 29.460 -0.385 0.000 1.125 54 W HN 0.849 nan 8.180 nan 0.000 0.572 55 D N 1.027 121.460 120.400 0.054 0.000 2.183 55 D HA -0.172 4.469 4.640 0.000 0.000 0.203 55 D C 2.135 178.709 176.300 0.458 0.000 0.969 55 D CA 1.790 55.909 54.000 0.198 0.000 0.842 55 D CB -0.381 40.365 40.800 -0.090 0.000 0.957 55 D HN 0.408 nan 8.370 nan 0.000 0.484 56 I N -1.096 119.655 120.570 0.302 0.000 2.399 56 I HA -0.227 3.943 4.170 0.000 0.000 0.254 56 I C 2.118 178.369 176.117 0.223 0.000 1.146 56 I CA 1.254 62.805 61.300 0.418 0.000 1.412 56 I CB -0.463 37.639 38.000 0.169 0.000 1.076 56 I HN -0.067 nan 8.210 nan 0.000 0.432 57 L N 1.263 122.459 121.223 -0.045 0.000 2.307 57 L HA -0.012 4.328 4.340 0.000 0.000 0.211 57 L C 2.903 179.658 176.870 -0.191 0.000 1.099 57 L CA 1.095 55.803 54.840 -0.220 0.000 0.816 57 L CB -0.518 41.150 42.059 -0.652 0.000 0.952 57 L HN 0.420 nan 8.230 nan 0.000 0.455 58 S N 0.342 115.973 115.700 -0.114 0.000 2.402 58 S HA -0.014 4.456 4.470 0.000 0.000 0.229 58 S C -0.691 173.968 174.600 0.099 0.000 1.021 58 S CA 0.500 58.749 58.200 0.083 0.000 0.974 58 S CB -1.545 61.874 63.200 0.365 0.000 0.800 58 S HN 0.272 nan 8.310 nan 0.000 0.484 59 P HA 0.157 nan 4.420 nan 0.000 0.249 59 P C 0.389 177.684 177.300 -0.008 0.000 1.229 59 P CA 0.546 63.620 63.100 -0.044 0.000 0.788 59 P CB -0.053 31.565 31.700 -0.138 0.000 1.072 60 Q N -0.509 119.325 119.800 0.056 0.000 2.320 60 Q HA 0.236 4.576 4.340 0.000 0.000 0.201 60 Q C 0.810 176.901 176.000 0.151 0.000 0.910 60 Q CA 0.075 55.975 55.803 0.162 0.000 0.946 60 Q CB -0.114 28.701 28.738 0.127 0.000 1.062 60 Q HN 0.359 nan 8.270 nan 0.000 0.503 66 I N 1.211 121.641 120.570 -0.234 0.000 2.229 66 I HA -0.099 4.071 4.170 0.000 0.000 0.250 66 I C -0.926 175.021 176.117 -0.284 0.000 1.096 66 I CA 1.421 62.434 61.300 -0.477 0.000 1.358 66 I CB -2.783 34.480 38.000 -1.228 0.000 1.047 66 I HN 0.326 nan 8.210 nan 0.000 0.422 67 P HA -0.161 nan 4.420 nan 0.000 0.223 67 P C 0.560 177.714 177.300 -0.244 0.000 1.144 67 P CA 0.981 63.983 63.100 -0.163 0.000 0.783 67 P CB -0.313 31.122 31.700 -0.442 0.000 0.771 68 F N 0.235 120.133 119.950 -0.087 0.000 2.619 68 F HA 0.259 4.786 4.527 0.000 0.000 0.350 68 F C 0.426 176.206 175.800 -0.033 0.000 1.259 68 F CA 0.421 58.413 58.000 -0.013 0.000 1.204 68 F CB -0.659 38.380 39.000 0.065 0.000 1.556 68 F HN -0.307 nan 8.300 nan 0.000 0.650 69 T N 1.857 116.470 114.554 0.098 0.000 3.578 69 T HA 0.095 4.446 4.350 0.000 0.000 0.329 69 T C -0.467 174.332 174.700 0.165 0.000 0.913 69 T CA -1.078 61.087 62.100 0.108 0.000 1.029 69 T CB 0.957 69.890 68.868 0.108 0.000 1.045 69 T HN 0.414 nan 8.240 nan 0.000 0.460 70 K N 2.935 123.396 120.400 0.102 0.000 2.436 70 K HA 0.310 4.631 4.320 0.000 0.000 0.275 70 K C -1.360 175.308 176.600 0.112 0.000 0.999 70 K CA 0.109 56.466 56.287 0.116 0.000 0.980 70 K CB 0.488 33.042 32.500 0.091 0.000 0.919 70 K HN 0.567 nan 8.250 nan 0.000 0.484 71 Y N 3.525 123.830 120.300 0.008 0.000 2.361 71 Y HA 0.268 4.819 4.550 0.001 0.000 0.328 71 Y C -2.136 173.765 175.900 0.002 0.000 1.044 71 Y CA -2.089 56.006 58.100 -0.009 0.000 1.085 71 Y CB 1.911 40.359 38.460 -0.020 0.000 1.194 71 Y HN 0.683 nan 8.280 nan 0.000 0.438 72 P HA 0.024 nan 4.420 nan 0.000 0.262 72 P C 0.485 177.854 177.300 0.114 0.000 1.182 72 P CA 0.309 63.459 63.100 0.083 0.000 0.761 72 P CB 0.736 32.459 31.700 0.039 0.000 0.795 73 E N 1.061 121.325 120.200 0.107 0.000 2.401 73 E HA -0.233 4.117 4.350 0.000 0.000 0.204 73 E C 0.113 176.764 176.600 0.086 0.000 1.036 73 E CA 1.127 57.582 56.400 0.092 0.000 0.856 73 E CB -0.072 29.675 29.700 0.078 0.000 0.770 73 E HN 0.503 nan 8.360 nan 0.000 0.527 74 D N -0.672 119.791 120.400 0.106 0.000 2.342 74 D HA 0.185 4.825 4.640 0.000 0.000 0.221 74 D C -0.295 176.070 176.300 0.109 0.000 1.101 74 D CA 0.274 54.357 54.000 0.138 0.000 0.837 74 D CB 0.475 41.411 40.800 0.227 0.000 0.938 74 D HN 0.076 nan 8.370 nan 0.000 0.508 75 I N 0.912 121.510 120.570 0.047 0.000 2.529 75 I HA 0.217 4.387 4.170 0.000 0.000 0.284 75 I C -2.517 173.612 176.117 0.020 0.000 1.088 75 I CA -2.308 58.978 61.300 -0.023 0.000 1.062 75 I CB 2.542 40.454 38.000 -0.147 0.000 1.218 75 I HN -0.390 nan 8.210 nan 0.000 0.442 76 P HA -0.082 nan 4.420 nan 0.000 0.253 76 P C -0.485 176.684 177.300 -0.217 0.000 1.170 76 P CA 0.154 63.203 63.100 -0.085 0.000 0.806 76 P CB 0.178 31.844 31.700 -0.057 0.000 0.775 77 D N 2.841 123.035 120.400 -0.343 0.000 2.416 77 D HA -0.053 4.587 4.640 0.000 0.000 0.240 77 D C 0.879 176.937 176.300 -0.402 0.000 1.250 77 D CA -0.162 53.408 54.000 -0.716 0.000 0.967 77 D CB -0.192 40.239 40.800 -0.616 0.000 1.059 77 D HN 0.344 nan 8.370 nan 0.000 0.512 78 Y N 3.264 123.212 120.300 -0.587 0.000 2.193 78 Y HA -0.276 4.275 4.550 0.000 0.000 0.285 78 Y C 1.191 176.748 175.900 -0.570 0.000 1.166 78 Y CA 1.732 59.464 58.100 -0.613 0.000 1.181 78 Y CB -0.063 37.856 38.460 -0.902 0.000 0.976 78 Y HN 0.360 nan 8.280 nan 0.000 0.520 79 F N -0.660 119.257 119.950 -0.054 0.000 2.335 79 F HA 0.022 4.549 4.527 0.000 0.000 0.296 79 F C 2.117 178.036 175.800 0.199 0.000 1.091 79 F CA 0.975 58.999 58.000 0.041 0.000 1.399 79 F CB -0.313 38.657 39.000 -0.050 0.000 1.067 79 F HN -0.170 nan 8.300 nan 0.000 0.520 80 K N 0.037 120.544 120.400 0.179 0.000 2.044 80 K HA -0.066 4.254 4.320 0.000 0.000 0.204 80 K C 1.972 178.683 176.600 0.185 0.000 1.045 80 K CA 0.614 57.012 56.287 0.184 0.000 0.951 80 K CB -0.350 32.140 32.500 -0.018 0.000 0.738 80 K HN 0.119 nan 8.250 nan 0.000 0.443 81 Q N 0.625 120.437 119.800 0.020 0.000 2.340 81 Q HA -0.247 4.093 4.340 0.000 0.000 0.215 81 Q C 1.993 177.977 176.000 -0.027 0.000 0.998 81 Q CA 2.041 57.825 55.803 -0.032 0.000 0.921 81 Q CB -0.258 28.399 28.738 -0.136 0.000 0.926 81 Q HN 0.339 nan 8.270 nan 0.000 0.426 82 S N -1.086 114.609 115.700 -0.008 0.000 2.522 82 S HA -0.001 4.469 4.470 0.000 0.000 0.227 82 S C 0.414 174.958 174.600 -0.092 0.000 0.986 82 S CA -0.145 57.978 58.200 -0.128 0.000 0.929 82 S CB 0.061 63.150 63.200 -0.184 0.000 0.769 82 S HN 0.130 nan 8.310 nan 0.000 0.529 83 F N 2.017 121.998 119.950 0.051 0.000 2.411 83 F HA 0.497 5.025 4.527 0.000 0.000 0.324 83 F C -1.380 174.443 175.800 0.038 0.000 1.086 83 F CA -2.205 55.842 58.000 0.079 0.000 1.028 83 F CB 1.025 40.116 39.000 0.151 0.000 1.284 83 F HN -0.129 nan 8.300 nan 0.000 0.501 84 P HA 0.040 nan 4.420 nan 0.000 0.245 84 P C 0.383 177.778 177.300 0.159 0.000 1.206 84 P CA 0.690 63.993 63.100 0.338 0.000 0.781 84 P CB 0.282 32.095 31.700 0.188 0.000 0.994 85 E N 0.985 121.194 120.200 0.016 0.000 2.019 85 E HA 0.108 4.459 4.350 0.000 0.000 0.208 85 E C 1.482 177.959 176.600 -0.205 0.000 1.030 85 E CA 2.080 58.437 56.400 -0.071 0.000 0.856 85 E CB -0.910 28.741 29.700 -0.082 0.000 0.781 85 E HN 0.359 nan 8.360 nan 0.000 0.471 86 G N -1.461 107.076 108.800 -0.439 0.000 2.306 86 G HA2 0.135 4.095 3.960 0.000 0.000 0.262 86 G HA3 0.135 4.095 3.960 0.000 0.000 0.262 86 G C -1.563 173.115 174.900 -0.371 0.000 1.263 86 G CA -0.557 44.063 45.100 -0.800 0.000 1.088 86 G HN 0.474 nan 8.290 nan 0.000 0.489 87 Y N -1.706 118.453 120.300 -0.234 0.000 2.638 87 Y HA 0.849 5.400 4.550 0.000 0.000 0.335 87 Y C -0.008 175.939 175.900 0.078 0.000 1.155 87 Y CA -0.656 57.432 58.100 -0.020 0.000 1.046 87 Y CB 1.053 39.583 38.460 0.117 0.000 1.303 87 Y HN 1.268 nan 8.280 nan 0.000 0.460 88 T N 0.056 114.871 114.554 0.435 0.000 2.908 88 T HA 0.718 5.069 4.350 0.000 0.000 0.290 88 T C -1.203 173.788 174.700 0.485 0.000 1.034 88 T CA -0.638 61.643 62.100 0.302 0.000 1.010 88 T CB 1.926 70.847 68.868 0.088 0.000 1.068 88 T HN 1.041 nan 8.240 nan 0.000 0.481 89 W N 0.177 121.619 121.300 0.236 0.000 2.950 89 W HA 0.671 5.332 4.660 0.001 0.000 0.340 89 W C -0.870 175.617 176.519 -0.053 0.000 1.139 89 W CA -0.979 56.387 57.345 0.035 0.000 1.188 89 W CB 0.893 30.329 29.460 -0.041 0.000 1.426 89 W HN 0.610 nan 8.180 nan 0.000 0.531 90 E N 2.289 122.553 120.200 0.106 0.000 2.202 90 E HA 0.626 4.976 4.350 0.000 0.000 0.272 90 E C -0.880 175.760 176.600 0.067 0.000 0.951 90 E CA -1.129 55.290 56.400 0.033 0.000 0.813 90 E CB 3.241 32.920 29.700 -0.034 0.000 1.151 90 E HN 0.508 nan 8.360 nan 0.000 0.398 91 R N 0.366 120.896 120.500 0.051 0.000 2.668 91 R HA 0.374 4.714 4.340 0.000 0.000 0.272 91 R C -1.558 174.663 176.300 -0.132 0.000 1.019 91 R CA -0.446 55.610 56.100 -0.073 0.000 0.894 91 R CB 1.880 32.139 30.300 -0.070 0.000 1.228 91 R HN 0.631 nan 8.270 nan 0.000 0.460 92 S N 4.396 119.978 115.700 -0.197 0.000 2.526 92 S HA 0.547 5.018 4.470 0.000 0.000 0.293 92 S C -0.449 173.976 174.600 -0.291 0.000 1.092 92 S CA -0.942 57.145 58.200 -0.188 0.000 0.980 92 S CB 1.606 64.737 63.200 -0.116 0.000 1.048 92 S HN 0.620 nan 8.310 nan 0.000 0.483 93 M N 4.188 123.613 119.600 -0.292 0.000 2.036 93 M HA 0.348 4.828 4.480 0.000 0.000 0.337 93 M C -0.745 175.360 176.300 -0.325 0.000 1.012 93 M CA -0.388 54.668 55.300 -0.406 0.000 0.962 93 M CB 0.998 33.361 32.600 -0.396 0.000 1.423 93 M HN 0.641 nan 8.290 nan 0.000 0.405 94 N N 3.654 122.186 118.700 -0.281 0.000 2.422 94 N HA 0.425 5.165 4.740 0.000 0.000 0.266 94 N C -1.379 173.955 175.510 -0.294 0.000 1.007 94 N CA -0.147 52.786 53.050 -0.195 0.000 0.941 94 N CB 1.327 39.762 38.487 -0.087 0.000 1.115 94 N HN 0.349 nan 8.380 nan 0.000 0.492 95 F N 1.114 121.026 119.950 -0.063 0.000 2.408 95 F HA 0.125 4.652 4.527 0.000 0.000 0.344 95 F C 1.964 177.671 175.800 -0.156 0.000 1.112 95 F CA -0.813 57.086 58.000 -0.169 0.000 1.096 95 F CB 1.153 40.046 39.000 -0.178 0.000 1.129 95 F HN 0.521 nan 8.300 nan 0.000 0.486 96 E N -0.263 119.912 120.200 -0.042 0.000 2.200 96 E HA -0.380 3.970 4.350 0.000 0.000 0.211 96 E C 1.170 177.826 176.600 0.092 0.000 1.048 96 E CA 2.279 58.684 56.400 0.010 0.000 0.851 96 E CB -0.413 29.288 29.700 0.000 0.000 0.747 96 E HN 0.630 nan 8.360 nan 0.000 0.462 97 D N 0.043 120.553 120.400 0.184 0.000 2.311 97 D HA -0.059 4.581 4.640 0.000 0.000 0.212 97 D C 1.279 177.662 176.300 0.139 0.000 0.972 97 D CA 1.687 55.842 54.000 0.259 0.000 0.887 97 D CB -0.248 40.851 40.800 0.498 0.000 0.915 97 D HN 0.505 nan 8.370 nan 0.000 0.497 98 G N -1.297 107.562 108.800 0.099 0.000 2.141 98 G HA2 -0.148 3.812 3.960 0.000 0.000 0.231 98 G HA3 -0.148 3.812 3.960 0.000 0.000 0.231 98 G C 0.325 175.214 174.900 -0.019 0.000 0.984 98 G CA 0.280 45.402 45.100 0.038 0.000 0.660 98 G HN 0.642 nan 8.290 nan 0.000 0.525 99 A N -0.306 122.484 122.820 -0.049 0.000 2.310 99 A HA 0.810 5.131 4.320 0.000 0.000 0.299 99 A C 0.183 177.670 177.584 -0.161 0.000 1.147 99 A CA -0.004 51.833 52.037 -0.333 0.000 0.818 99 A CB 1.477 19.901 19.000 -0.960 0.000 1.096 99 A HN 1.247 nan 8.150 nan 0.000 0.495 100 V N 1.139 120.925 119.914 -0.213 0.000 2.495 100 V HA 0.384 4.505 4.120 0.000 0.000 0.298 100 V C -0.332 175.748 176.094 -0.024 0.000 1.031 100 V CA -0.682 61.580 62.300 -0.062 0.000 0.871 100 V CB 1.136 32.931 31.823 -0.048 0.000 0.988 100 V HN 0.951 nan 8.190 nan 0.000 0.432 101 C N 3.725 123.078 119.300 0.089 0.000 2.322 101 C HA 0.730 5.191 4.460 0.000 0.000 0.324 101 C C 0.789 175.778 174.990 -0.001 0.000 1.284 101 C CA -0.488 58.590 59.018 0.099 0.000 1.606 101 C CB 1.096 28.966 27.740 0.217 0.000 2.251 101 C HN 1.011 nan 8.230 nan 0.000 0.502 102 T N 0.959 115.510 114.554 -0.005 0.000 2.867 102 T HA 0.792 5.142 4.350 0.000 0.000 0.282 102 T C -0.612 174.071 174.700 -0.027 0.000 1.000 102 T CA -0.539 61.541 62.100 -0.034 0.000 1.042 102 T CB 1.250 70.098 68.868 -0.033 0.000 0.973 102 T HN 0.420 nan 8.240 nan 0.000 0.465 103 V N 2.269 122.160 119.914 -0.038 0.000 2.841 103 V HA 0.819 4.940 4.120 0.000 0.000 0.310 103 V C -0.261 175.776 176.094 -0.095 0.000 1.090 103 V CA -0.853 61.423 62.300 -0.040 0.000 0.930 103 V CB 2.212 34.063 31.823 0.047 0.000 1.014 103 V HN 1.313 nan 8.190 nan 0.000 0.425 104 S N 2.781 118.351 115.700 -0.217 0.000 2.564 104 S HA 0.819 5.289 4.470 0.000 0.000 0.274 104 S C -1.060 173.200 174.600 -0.568 0.000 1.124 104 S CA -0.850 57.147 58.200 -0.339 0.000 0.869 104 S CB 2.181 65.264 63.200 -0.195 0.000 1.105 104 S HN 0.959 nan 8.310 nan 0.000 0.472 105 N N 0.048 118.288 118.700 -0.767 0.000 2.308 105 N HA 0.479 5.219 4.740 0.000 0.000 0.283 105 N C -2.458 172.789 175.510 -0.439 0.000 1.105 105 N CA -0.424 52.161 53.050 -0.775 0.000 0.840 105 N CB 2.245 39.817 38.487 -1.525 0.000 1.633 105 N HN 0.771 nan 8.380 nan 0.000 0.476 106 D N 0.957 121.223 120.400 -0.222 0.000 2.217 106 D HA 0.484 5.124 4.640 0.000 0.000 0.243 106 D C -1.354 174.915 176.300 -0.051 0.000 1.054 106 D CA -0.243 53.688 54.000 -0.115 0.000 0.838 106 D CB 1.362 42.123 40.800 -0.066 0.000 1.162 106 D HN 0.353 nan 8.370 nan 0.000 0.472 107 S N 1.755 117.368 115.700 -0.145 0.000 2.596 107 S HA 0.589 5.059 4.470 0.000 0.000 0.318 107 S C -0.577 173.952 174.600 -0.118 0.000 1.097 107 S CA -0.775 57.366 58.200 -0.099 0.000 1.080 107 S CB 1.209 64.147 63.200 -0.437 0.000 0.991 107 S HN 0.567 nan 8.310 nan 0.000 0.471 108 S N 2.862 118.624 115.700 0.104 0.000 2.855 108 S HA 0.853 5.323 4.470 0.000 0.000 0.308 108 S C -0.661 174.207 174.600 0.447 0.000 1.077 108 S CA -0.822 57.484 58.200 0.176 0.000 0.896 108 S CB 0.909 64.161 63.200 0.087 0.000 1.339 108 S HN 0.658 nan 8.310 nan 0.000 0.602 109 I N 0.475 121.229 120.570 0.307 0.000 2.680 109 I HA 0.367 4.537 4.170 0.000 0.000 0.291 109 I C -1.983 174.166 176.117 0.053 0.000 1.244 109 I CA -0.284 61.122 61.300 0.177 0.000 1.042 109 I CB 2.205 40.310 38.000 0.175 0.000 1.277 109 I HN 0.757 nan 8.210 nan 0.000 0.423 110 Q N 6.320 126.114 119.800 -0.011 0.000 2.730 110 Q HA 0.588 4.928 4.340 0.000 0.000 0.244 110 Q C 0.298 176.265 176.000 -0.056 0.000 1.176 110 Q CA 0.517 56.311 55.803 -0.014 0.000 1.024 110 Q CB 0.703 29.448 28.738 0.013 0.000 1.215 110 Q HN 0.987 nan 8.270 nan 0.000 0.542 111 G N 2.792 111.553 108.800 -0.065 0.000 2.595 111 G HA2 -0.351 3.609 3.960 0.000 0.000 0.297 111 G HA3 -0.351 3.609 3.960 0.000 0.000 0.297 111 G C 0.279 175.079 174.900 -0.166 0.000 1.181 111 G CA 0.170 45.219 45.100 -0.085 0.000 0.963 111 G HN 0.580 nan 8.290 nan 0.000 0.541 112 N N 0.941 119.544 118.700 -0.161 0.000 2.376 112 N HA 0.347 5.087 4.740 0.000 0.000 0.249 112 N C -0.444 174.924 175.510 -0.236 0.000 1.140 112 N CA 0.813 53.731 53.050 -0.218 0.000 0.870 112 N CB 0.499 38.917 38.487 -0.116 0.000 1.124 112 N HN 0.814 nan 8.380 nan 0.000 0.505 113 C N 1.041 120.178 119.300 -0.271 0.000 2.522 113 C HA 0.525 4.985 4.460 0.000 0.000 0.344 113 C C -0.459 174.384 174.990 -0.245 0.000 1.104 113 C CA -1.124 57.782 59.018 -0.186 0.000 1.317 113 C CB -1.164 26.549 27.740 -0.045 0.000 1.896 113 C HN 0.172 nan 8.230 nan 0.000 0.443 114 F N 5.265 125.198 119.950 -0.028 0.000 2.496 114 F HA 0.546 5.073 4.527 0.000 0.000 0.344 114 F C 0.772 176.417 175.800 -0.258 0.000 1.155 114 F CA -0.219 57.682 58.000 -0.164 0.000 1.302 114 F CB 0.446 39.247 39.000 -0.332 0.000 1.159 114 F HN 0.383 nan 8.300 nan 0.000 0.595 115 I N 1.924 122.460 120.570 -0.056 0.000 2.498 115 I HA 0.310 4.480 4.170 0.000 0.000 0.290 115 I C -1.437 174.632 176.117 -0.079 0.000 1.032 115 I CA -0.972 60.297 61.300 -0.052 0.000 1.073 115 I CB 1.572 39.647 38.000 0.126 0.000 1.251 115 I HN 0.332 nan 8.210 nan 0.000 0.426 116 Y N 3.868 124.290 120.300 0.203 0.000 2.334 116 Y HA 0.398 4.948 4.550 0.000 0.000 0.336 116 Y C 0.050 176.030 175.900 0.134 0.000 0.960 116 Y CA -1.125 57.044 58.100 0.115 0.000 1.164 116 Y CB 1.129 39.635 38.460 0.077 0.000 1.155 116 Y HN 0.463 nan 8.280 nan 0.000 0.478 117 N N 2.597 121.422 118.700 0.209 0.000 2.424 117 N HA 0.478 5.218 4.740 0.000 0.000 0.271 117 N C -1.745 173.753 175.510 -0.020 0.000 0.985 117 N CA -0.226 52.893 53.050 0.115 0.000 0.921 117 N CB 1.753 40.273 38.487 0.057 0.000 1.149 117 N HN 0.498 nan 8.380 nan 0.000 0.492 118 V N 3.563 123.465 119.914 -0.020 0.000 2.623 118 V HA 0.503 4.623 4.120 0.000 0.000 0.304 118 V C -1.229 174.801 176.094 -0.107 0.000 1.054 118 V CA -0.680 61.540 62.300 -0.134 0.000 0.882 118 V CB 1.492 33.239 31.823 -0.126 0.000 1.002 118 V HN 0.534 nan 8.190 nan 0.000 0.424 119 K N 5.922 126.231 120.400 -0.151 0.000 2.323 119 K HA 0.647 4.968 4.320 0.000 0.000 0.259 119 K C -0.963 175.574 176.600 -0.104 0.000 0.947 119 K CA -0.161 56.055 56.287 -0.119 0.000 0.819 119 K CB 2.115 34.555 32.500 -0.101 0.000 1.109 119 K HN 0.724 nan 8.250 nan 0.000 0.429 120 I N 1.729 122.242 120.570 -0.095 0.000 2.436 120 I HA 0.369 4.539 4.170 0.000 0.000 0.289 120 I C -1.202 174.909 176.117 -0.010 0.000 1.010 120 I CA -0.171 61.110 61.300 -0.032 0.000 1.098 120 I CB 1.444 39.469 38.000 0.043 0.000 1.266 120 I HN 0.539 nan 8.210 nan 0.000 0.434 121 S N 5.015 120.727 115.700 0.020 0.000 2.594 121 S HA 0.843 5.313 4.470 0.000 0.000 0.296 121 S C -0.680 173.963 174.600 0.073 0.000 1.124 121 S CA -0.406 57.820 58.200 0.044 0.000 1.011 121 S CB 1.403 64.618 63.200 0.025 0.000 1.016 121 S HN 0.840 nan 8.310 nan 0.000 0.485 122 G N 3.689 112.554 108.800 0.108 0.000 2.723 122 G HA2 0.616 4.576 3.960 0.000 0.000 0.295 122 G HA3 0.616 4.576 3.960 0.000 0.000 0.295 122 G C -1.292 173.703 174.900 0.160 0.000 1.464 122 G CA -0.668 44.538 45.100 0.178 0.000 1.012 122 G HN 0.642 nan 8.290 nan 0.000 0.522 123 E N 0.511 120.742 120.200 0.051 0.000 2.355 123 E HA 0.411 4.762 4.350 0.000 0.000 0.261 123 E C 0.240 176.770 176.600 -0.117 0.000 0.943 123 E CA -1.119 55.295 56.400 0.023 0.000 0.806 123 E CB 1.621 31.329 29.700 0.013 0.000 1.286 123 E HN 0.571 nan 8.360 nan 0.000 0.424 124 N N -0.539 118.136 118.700 -0.041 0.000 2.681 124 N HA -0.233 4.507 4.740 0.000 0.000 0.250 124 N C -0.969 174.465 175.510 -0.127 0.000 1.133 124 N CA 0.121 53.130 53.050 -0.068 0.000 0.732 124 N CB -1.398 37.037 38.487 -0.086 0.000 1.107 124 N HN 0.225 nan 8.380 nan 0.000 0.559 125 F N 0.950 120.885 119.950 -0.024 0.000 2.578 125 F HA 0.176 4.703 4.527 0.000 0.000 0.381 125 F C -1.470 174.306 175.800 -0.041 0.000 1.069 125 F CA -1.625 56.340 58.000 -0.059 0.000 1.231 125 F CB 0.081 39.001 39.000 -0.134 0.000 1.086 125 F HN -0.132 nan 8.300 nan 0.000 0.564 126 P HA 0.070 nan 4.420 nan 0.000 0.271 126 P C -2.035 175.295 177.300 0.049 0.000 1.216 126 P CA -1.032 62.107 63.100 0.064 0.000 0.776 126 P CB 0.481 32.207 31.700 0.045 0.000 0.881 127 P HA -0.187 nan 4.420 nan 0.000 0.216 127 P C 0.696 177.992 177.300 -0.007 0.000 1.150 127 P CA 1.611 64.721 63.100 0.017 0.000 0.843 127 P CB -0.023 31.688 31.700 0.018 0.000 0.787 128 N N -1.393 117.301 118.700 -0.010 0.000 2.373 128 N HA 0.057 4.797 4.740 0.000 0.000 0.181 128 N C 1.200 176.676 175.510 -0.057 0.000 1.082 128 N CA 0.357 53.389 53.050 -0.030 0.000 0.885 128 N CB -0.532 37.942 38.487 -0.021 0.000 0.977 128 N HN 0.066 nan 8.380 nan 0.000 0.462 129 G N 2.520 111.289 108.800 -0.053 0.000 2.765 129 G HA2 -0.053 3.907 3.960 0.000 0.000 0.230 129 G HA3 -0.053 3.907 3.960 0.000 0.000 0.230 129 G C -1.259 173.519 174.900 -0.204 0.000 1.238 129 G CA -0.534 44.498 45.100 -0.114 0.000 0.854 129 G HN 0.097 nan 8.290 nan 0.000 0.579 130 P HA 0.005 nan 4.420 nan 0.000 0.245 130 P C 1.506 178.597 177.300 -0.349 0.000 1.212 130 P CA 0.122 63.017 63.100 -0.341 0.000 0.774 130 P CB 0.330 31.773 31.700 -0.428 0.000 0.999 131 V N -0.325 119.354 119.914 -0.391 0.000 2.426 131 V HA -0.127 3.993 4.120 0.000 0.000 0.242 131 V C 2.600 178.514 176.094 -0.300 0.000 1.036 131 V CA 1.369 63.422 62.300 -0.413 0.000 1.044 131 V CB -0.832 30.568 31.823 -0.704 0.000 0.688 131 V HN -0.018 nan 8.190 nan 0.000 0.462 132 M N -0.169 119.290 119.600 -0.235 0.000 2.065 132 M HA -0.147 4.334 4.480 0.000 0.000 0.259 132 M C 1.884 178.113 176.300 -0.119 0.000 1.069 132 M CA 1.567 56.787 55.300 -0.133 0.000 1.110 132 M CB -1.368 31.188 32.600 -0.074 0.000 1.328 132 M HN 0.297 nan 8.290 nan 0.000 0.405 133 Q N 1.221 120.946 119.800 -0.125 0.000 2.387 133 Q HA 0.045 4.386 4.340 0.000 0.000 0.211 133 Q C -0.373 175.555 176.000 -0.119 0.000 0.952 133 Q CA 0.017 55.756 55.803 -0.106 0.000 0.957 133 Q CB -0.673 28.011 28.738 -0.091 0.000 1.002 133 Q HN 0.517 nan 8.270 nan 0.000 0.502 134 K N 1.199 121.510 120.400 -0.150 0.000 4.462 134 K HA -0.203 4.118 4.320 0.000 0.000 0.278 134 K C 0.478 176.992 176.600 -0.143 0.000 0.789 134 K CA 0.348 56.533 56.287 -0.169 0.000 0.765 134 K CB -0.411 31.983 32.500 -0.176 0.000 1.839 134 K HN 0.041 nan 8.250 nan 0.000 0.418 135 K N 0.143 120.450 120.400 -0.156 0.000 2.358 135 K HA 0.008 4.328 4.320 0.000 0.000 0.200 135 K C 0.870 177.399 176.600 -0.119 0.000 1.030 135 K CA 0.466 56.680 56.287 -0.122 0.000 1.097 135 K CB 0.905 33.330 32.500 -0.125 0.000 0.862 135 K HN 0.634 nan 8.250 nan 0.000 0.534 136 T N -0.716 113.747 114.554 -0.152 0.000 2.909 136 T HA 0.284 4.634 4.350 0.000 0.000 0.289 136 T C 0.223 174.855 174.700 -0.113 0.000 1.005 136 T CA -0.358 61.652 62.100 -0.151 0.000 1.084 136 T CB 1.297 70.035 68.868 -0.217 0.000 0.975 136 T HN 0.046 nan 8.240 nan 0.000 0.509 137 Q N 1.571 121.319 119.800 -0.086 0.000 2.563 137 Q HA 0.492 4.832 4.340 0.000 0.000 0.367 137 Q C 0.227 176.220 176.000 -0.013 0.000 0.845 137 Q CA -0.624 55.163 55.803 -0.026 0.000 1.077 137 Q CB 0.903 29.637 28.738 -0.006 0.000 1.409 137 Q HN 1.340 nan 8.270 nan 0.000 0.396 138 G N 0.262 109.023 108.800 -0.065 0.000 2.629 138 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 138 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 138 G C -1.360 173.475 174.900 -0.109 0.000 1.232 138 G CA -1.201 43.890 45.100 -0.014 0.000 0.803 138 G HN 0.214 nan 8.290 nan 0.000 0.638 139 W N 0.730 122.094 121.300 0.105 0.000 2.313 139 W HA 0.580 5.240 4.660 0.000 0.000 0.328 139 W C 0.762 177.305 176.519 0.041 0.000 1.197 139 W CA -0.487 56.897 57.345 0.065 0.000 1.235 139 W CB 0.817 30.294 29.460 0.029 0.000 1.158 139 W HN 0.434 nan 8.180 nan 0.000 0.578 140 E N 2.814 123.163 120.200 0.249 0.000 2.338 140 E HA 0.141 4.491 4.350 0.000 0.000 0.272 140 E C -2.008 174.655 176.600 0.105 0.000 1.029 140 E CA -1.810 54.669 56.400 0.132 0.000 0.872 140 E CB -0.026 29.690 29.700 0.026 0.000 1.015 140 E HN -0.043 nan 8.360 nan 0.000 0.417 141 P HA -0.085 nan 4.420 nan 0.000 0.263 141 P C -0.658 176.632 177.300 -0.017 0.000 1.175 141 P CA 0.586 63.701 63.100 0.025 0.000 0.761 141 P CB 0.493 32.208 31.700 0.024 0.000 0.794 142 S N 0.720 116.384 115.700 -0.059 0.000 2.697 142 S HA 0.785 5.255 4.470 0.000 0.000 0.289 142 S C -0.910 173.630 174.600 -0.100 0.000 1.149 142 S CA -0.730 57.412 58.200 -0.096 0.000 0.850 142 S CB 1.532 64.626 63.200 -0.176 0.000 1.151 142 S HN 0.267 nan 8.310 nan 0.000 0.491 143 T N 1.153 115.646 114.554 -0.103 0.000 2.965 143 T HA 0.442 4.793 4.350 0.000 0.000 0.306 143 T C -1.026 173.605 174.700 -0.116 0.000 0.991 143 T CA -0.489 61.555 62.100 -0.093 0.000 1.001 143 T CB 1.199 70.034 68.868 -0.055 0.000 0.984 143 T HN 0.720 nan 8.240 nan 0.000 0.446 144 E N 2.915 123.029 120.200 -0.143 0.000 2.266 144 E HA 0.366 4.716 4.350 0.000 0.000 0.277 144 E C -0.462 176.056 176.600 -0.136 0.000 1.018 144 E CA -0.907 55.400 56.400 -0.155 0.000 0.840 144 E CB 0.797 30.401 29.700 -0.160 0.000 1.082 144 E HN 0.411 nan 8.360 nan 0.000 0.395 145 R N 4.171 124.603 120.500 -0.113 0.000 2.343 145 R HA 0.387 4.728 4.340 0.000 0.000 0.320 145 R C -1.055 175.210 176.300 -0.059 0.000 0.956 145 R CA -0.881 55.168 56.100 -0.085 0.000 0.836 145 R CB 0.694 30.975 30.300 -0.032 0.000 1.151 145 R HN 0.354 nan 8.270 nan 0.000 0.450 146 L N 4.671 125.787 121.223 -0.178 0.000 2.341 146 L HA 0.568 4.908 4.340 0.000 0.000 0.278 146 L C -0.306 176.564 176.870 0.000 0.000 1.005 146 L CA -0.554 54.191 54.840 -0.158 0.000 0.818 146 L CB 1.071 42.898 42.059 -0.386 0.000 1.259 146 L HN 0.534 nan 8.230 nan 0.000 0.418 147 F N 0.597 120.478 119.950 -0.115 0.000 2.679 147 F HA 1.008 5.536 4.527 0.000 0.000 0.341 147 F C -0.241 175.535 175.800 -0.040 0.000 1.095 147 F CA -1.429 56.545 58.000 -0.043 0.000 1.004 147 F CB 1.377 40.361 39.000 -0.027 0.000 1.388 147 F HN 0.466 nan 8.300 nan 0.000 0.505 148 A N 1.612 124.410 122.820 -0.037 0.000 2.301 148 A HA 0.717 5.037 4.320 0.000 0.000 0.312 148 A C -0.553 176.929 177.584 -0.169 0.000 1.182 148 A CA -0.784 51.170 52.037 -0.138 0.000 0.826 148 A CB 0.756 19.760 19.000 0.008 0.000 1.134 148 A HN 0.825 nan 8.150 nan 0.000 0.501 149 R N 2.962 123.325 120.500 -0.228 0.000 2.797 149 R HA 0.285 4.625 4.340 0.000 0.000 0.274 149 R C -1.508 174.748 176.300 -0.073 0.000 1.652 149 R CA -0.281 55.746 56.100 -0.121 0.000 1.175 149 R CB 0.259 30.461 30.300 -0.163 0.000 1.283 149 R HN 0.832 nan 8.270 nan 0.000 0.513 150 D N 2.818 123.204 120.400 -0.023 0.000 2.897 150 D HA -0.129 4.511 4.640 0.000 0.000 0.250 150 D C 0.773 177.079 176.300 0.010 0.000 1.086 150 D CA 1.688 55.686 54.000 -0.003 0.000 0.799 150 D CB -1.221 39.576 40.800 -0.005 0.000 1.043 150 D HN 0.998 nan 8.370 nan 0.000 0.427 151 G N -0.623 108.194 108.800 0.029 0.000 2.200 151 G HA2 -0.370 3.590 3.960 0.000 0.000 0.268 151 G HA3 -0.370 3.590 3.960 0.000 0.000 0.268 151 G C 0.485 175.488 174.900 0.172 0.000 0.986 151 G CA 1.165 46.322 45.100 0.095 0.000 0.677 151 G HN 0.504 nan 8.290 nan 0.000 0.532 152 M N -0.907 118.706 119.600 0.021 0.000 2.598 152 M HA 0.660 5.140 4.480 0.000 0.000 0.317 152 M C -0.414 175.678 176.300 -0.346 0.000 1.201 152 M CA -0.993 54.262 55.300 -0.075 0.000 0.971 152 M CB 1.784 34.343 32.600 -0.069 0.000 1.657 152 M HN -0.017 nan 8.290 nan 0.000 0.470 153 L N 2.994 123.883 121.223 -0.557 0.000 2.287 153 L HA 0.443 4.783 4.340 0.000 0.000 0.287 153 L C -0.610 176.091 176.870 -0.282 0.000 1.022 153 L CA -0.189 54.347 54.840 -0.508 0.000 0.814 153 L CB 0.919 42.567 42.059 -0.685 0.000 1.217 153 L HN 0.444 nan 8.230 nan 0.000 0.420 154 I N 3.014 123.293 120.570 -0.484 0.000 2.396 154 I HA 0.543 4.713 4.170 0.000 0.000 0.292 154 I C 0.747 176.772 176.117 -0.153 0.000 0.999 154 I CA -0.348 60.706 61.300 -0.410 0.000 1.310 154 I CB 1.173 38.730 38.000 -0.739 0.000 1.404 154 I HN 0.619 nan 8.210 nan 0.000 0.496 155 G N 5.861 114.638 108.800 -0.038 0.000 2.617 155 G HA2 0.551 4.512 3.960 0.000 0.000 0.306 155 G HA3 0.551 4.512 3.960 0.000 0.000 0.306 155 G C -0.947 173.934 174.900 -0.033 0.000 1.360 155 G CA -0.603 44.520 45.100 0.038 0.000 0.983 155 G HN 0.625 nan 8.290 nan 0.000 0.496 156 N N 1.575 120.233 118.700 -0.070 0.000 2.295 156 N HA 0.386 5.126 4.740 0.000 0.000 0.293 156 N C -2.033 173.261 175.510 -0.359 0.000 1.040 156 N CA -0.606 52.312 53.050 -0.219 0.000 0.840 156 N CB 3.175 41.537 38.487 -0.208 0.000 1.468 156 N HN 0.423 nan 8.380 nan 0.000 0.478 157 D N 1.529 121.642 120.400 -0.479 0.000 2.863 157 D HA 0.259 4.899 4.640 0.000 0.000 0.245 157 D C -1.229 174.663 176.300 -0.680 0.000 1.211 157 D CA -0.309 53.389 54.000 -0.502 0.000 0.888 157 D CB 1.216 41.784 40.800 -0.386 0.000 1.483 157 D HN 0.301 nan 8.370 nan 0.000 0.533 158 Y N 2.731 122.931 120.300 -0.166 0.000 2.404 158 Y HA 0.390 4.940 4.550 0.000 0.000 0.344 158 Y C 0.643 176.420 175.900 -0.206 0.000 0.970 158 Y CA -0.587 57.416 58.100 -0.162 0.000 1.180 158 Y CB 0.831 39.228 38.460 -0.106 0.000 1.138 158 Y HN 0.078 nan 8.280 nan 0.000 0.510 159 M N 3.258 122.752 119.600 -0.177 0.000 2.227 159 M HA 0.577 5.058 4.480 0.000 0.000 0.335 159 M C -0.340 175.992 176.300 0.054 0.000 1.053 159 M CA -0.831 54.345 55.300 -0.206 0.000 0.973 159 M CB 1.787 33.974 32.600 -0.689 0.000 1.623 159 M HN 0.714 nan 8.290 nan 0.000 0.434 160 A N 4.844 127.709 122.820 0.076 0.000 2.290 160 A HA 0.733 5.053 4.320 0.000 0.000 0.310 160 A C -0.655 177.013 177.584 0.140 0.000 1.202 160 A CA -0.589 51.464 52.037 0.026 0.000 0.837 160 A CB 0.630 19.442 19.000 -0.313 0.000 1.139 160 A HN 0.915 nan 8.150 nan 0.000 0.509 161 L N 3.051 124.309 121.223 0.059 0.000 2.265 161 L HA 0.268 4.608 4.340 0.000 0.000 0.289 161 L C -0.035 176.913 176.870 0.130 0.000 1.033 161 L CA -0.579 54.177 54.840 -0.140 0.000 0.814 161 L CB 1.395 43.228 42.059 -0.376 0.000 1.203 161 L HN 0.758 nan 8.230 nan 0.000 0.423 162 K N 4.690 125.183 120.400 0.155 0.000 2.453 162 K HA 0.162 4.483 4.320 0.000 0.000 0.280 162 K C -0.416 176.193 176.600 0.016 0.000 1.045 162 K CA 0.182 56.564 56.287 0.158 0.000 1.059 162 K CB 0.452 33.006 32.500 0.089 0.000 0.901 162 K HN 0.463 nan 8.250 nan 0.000 0.475 163 L N 1.912 123.126 121.223 -0.014 0.000 2.431 163 L HA 0.200 4.540 4.340 0.000 0.000 0.260 163 L C 0.774 177.607 176.870 -0.061 0.000 1.098 163 L CA -0.671 54.141 54.840 -0.047 0.000 0.800 163 L CB 0.935 42.971 42.059 -0.038 0.000 1.210 163 L HN 0.651 nan 8.230 nan 0.000 0.465 164 E N 0.309 120.474 120.200 -0.060 0.000 2.415 164 E HA 0.162 4.512 4.350 0.000 0.000 0.260 164 E C 0.583 177.153 176.600 -0.049 0.000 1.016 164 E CA 0.864 57.235 56.400 -0.048 0.000 0.924 164 E CB 0.289 29.961 29.700 -0.046 0.000 0.961 164 E HN 0.772 nan 8.360 nan 0.000 0.459 165 G N 2.992 111.765 108.800 -0.046 0.000 2.141 165 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 165 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 165 G C 0.786 175.647 174.900 -0.064 0.000 0.984 165 G CA 0.030 45.102 45.100 -0.046 0.000 0.660 165 G HN 1.333 nan 8.290 nan 0.000 0.525 166 G N -1.265 107.481 108.800 -0.089 0.000 2.155 166 G HA2 0.121 4.082 3.960 0.000 0.000 0.257 166 G HA3 0.121 4.082 3.960 0.000 0.000 0.257 166 G C 1.667 176.426 174.900 -0.235 0.000 0.983 166 G CA 1.112 46.126 45.100 -0.144 0.000 0.676 166 G HN 2.045 nan 8.290 nan 0.000 0.528 167 G N -1.208 107.481 108.800 -0.185 0.000 2.481 167 G HA2 0.557 4.518 3.960 0.000 0.000 0.251 167 G HA3 0.557 4.518 3.960 0.000 0.000 0.251 167 G C -0.174 174.527 174.900 -0.332 0.000 1.492 167 G CA 0.120 45.109 45.100 -0.185 0.000 1.060 167 G HN 0.749 nan 8.290 nan 0.000 0.553 168 H N -3.361 115.745 119.070 0.061 0.000 3.064 168 H HA 0.374 4.931 4.556 0.000 0.000 0.352 168 H C -2.007 173.427 175.328 0.178 0.000 1.260 168 H CA -0.625 55.477 56.048 0.091 0.000 1.160 168 H CB 2.452 32.258 29.762 0.074 0.000 1.879 168 H HN 0.438 nan 8.280 nan 0.000 0.544 169 Y N 2.436 122.846 120.300 0.183 0.000 2.361 169 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 169 Y C -1.743 174.274 175.900 0.196 0.000 0.965 169 Y CA -0.985 57.209 58.100 0.157 0.000 1.091 169 Y CB 0.981 39.507 38.460 0.109 0.000 1.182 169 Y HN 0.450 nan 8.280 nan 0.000 0.450 170 L N 6.342 127.518 121.223 -0.077 0.000 2.313 170 L HA 0.568 4.908 4.340 0.000 0.000 0.283 170 L C -0.847 175.944 176.870 -0.130 0.000 1.013 170 L CA -0.637 54.175 54.840 -0.045 0.000 0.816 170 L CB 1.534 43.589 42.059 -0.006 0.000 1.236 170 L HN 0.687 nan 8.230 nan 0.000 0.419 171 C N 2.935 122.195 119.300 -0.066 0.000 2.563 171 C HA 0.378 4.838 4.460 0.000 0.000 0.314 171 C C -0.117 174.816 174.990 -0.095 0.000 1.199 171 C CA -0.525 58.373 59.018 -0.200 0.000 1.564 171 C CB 1.770 29.323 27.740 -0.311 0.000 2.173 171 C HN 0.847 nan 8.230 nan 0.000 0.485 172 E N 3.016 123.172 120.200 -0.073 0.000 2.174 172 E HA 0.430 4.780 4.350 0.000 0.000 0.282 172 E C -1.385 175.285 176.600 0.117 0.000 0.992 172 E CA -0.372 56.027 56.400 -0.003 0.000 0.803 172 E CB 0.610 30.331 29.700 0.034 0.000 1.090 172 E HN 0.504 nan 8.360 nan 0.000 0.396 173 F N 3.511 123.266 119.950 -0.325 0.000 2.405 173 F HA 0.328 4.855 4.527 0.001 0.000 0.355 173 F C 0.307 175.939 175.800 -0.279 0.000 1.121 173 F CA -0.829 56.986 58.000 -0.308 0.000 1.112 173 F CB 1.150 39.948 39.000 -0.336 0.000 1.126 173 F HN 0.254 nan 8.300 nan 0.000 0.481 174 K N 2.400 122.729 120.400 -0.117 0.000 2.464 174 K HA 0.454 4.775 4.320 0.000 0.000 0.252 174 K C -0.678 175.809 176.600 -0.188 0.000 1.000 174 K CA -0.203 56.005 56.287 -0.131 0.000 0.951 174 K CB 1.086 33.527 32.500 -0.099 0.000 1.183 174 K HN 0.484 nan 8.250 nan 0.000 0.445 175 S N 1.181 116.741 115.700 -0.234 0.000 2.473 175 S HA 0.402 4.872 4.470 0.000 0.000 0.307 175 S C -0.684 173.604 174.600 -0.520 0.000 1.094 175 S CA -0.628 57.321 58.200 -0.419 0.000 1.070 175 S CB 1.718 64.601 63.200 -0.529 0.000 1.019 175 S HN 0.392 nan 8.310 nan 0.000 0.480 176 T N 3.800 118.055 114.554 -0.499 0.000 2.809 176 T HA 0.405 4.755 4.350 0.000 0.000 0.296 176 T C -1.216 173.266 174.700 -0.364 0.000 1.015 176 T CA -0.328 61.540 62.100 -0.386 0.000 0.954 176 T CB 0.053 68.813 68.868 -0.179 0.000 0.950 176 T HN 0.405 nan 8.240 nan 0.000 0.450 177 Y N 2.338 122.620 120.300 -0.029 0.000 2.326 177 Y HA 0.511 5.062 4.550 0.000 0.000 0.337 177 Y C 0.665 176.593 175.900 0.047 0.000 1.023 177 Y CA -0.957 57.167 58.100 0.041 0.000 1.143 177 Y CB 1.053 39.479 38.460 -0.057 0.000 1.183 177 Y HN 0.425 nan 8.280 nan 0.000 0.485 178 K N 2.706 123.321 120.400 0.357 0.000 2.656 178 K HA 0.759 5.079 4.320 0.000 0.000 0.241 178 K C -1.319 175.467 176.600 0.311 0.000 0.967 178 K CA -0.529 55.934 56.287 0.294 0.000 0.946 178 K CB 0.677 33.272 32.500 0.158 0.000 1.164 178 K HN 0.784 nan 8.250 nan 0.000 0.459 179 A N 3.611 126.577 122.820 0.244 0.000 2.363 179 A HA 0.242 4.562 4.320 0.000 0.000 0.270 179 A C 0.199 177.762 177.584 -0.035 0.000 1.121 179 A CA -0.454 51.574 52.037 -0.015 0.000 0.800 179 A CB 0.443 19.106 19.000 -0.561 0.000 1.052 179 A HN 0.875 nan 8.150 nan 0.000 0.493 180 K N 0.834 121.202 120.400 -0.052 0.000 2.665 180 K HA -0.019 4.301 4.320 0.000 0.000 0.196 180 K C 0.262 176.817 176.600 -0.075 0.000 1.021 180 K CA 0.834 57.086 56.287 -0.058 0.000 1.066 180 K CB -0.467 31.993 32.500 -0.067 0.000 0.849 180 K HN 0.752 nan 8.250 nan 0.000 0.500 181 K N -0.988 119.349 120.400 -0.105 0.000 2.571 181 K HA 0.367 4.687 4.320 0.000 0.000 0.289 181 K C -3.256 173.275 176.600 -0.114 0.000 1.028 181 K CA -1.879 54.353 56.287 -0.092 0.000 0.895 181 K CB 0.795 33.243 32.500 -0.087 0.000 1.534 181 K HN -0.334 nan 8.250 nan 0.000 0.421 182 P HA 0.123 nan 4.420 nan 0.000 0.284 182 P C -0.217 177.019 177.300 -0.107 0.000 1.343 182 P CA -0.597 62.455 63.100 -0.080 0.000 0.826 182 P CB 0.843 32.519 31.700 -0.041 0.000 0.956 183 V N 1.614 121.425 119.914 -0.172 0.000 3.336 183 V HA 0.506 4.626 4.120 0.000 0.000 0.314 183 V C 0.596 176.636 176.094 -0.090 0.000 1.088 183 V CA -1.260 60.937 62.300 -0.172 0.000 1.033 183 V CB 0.915 32.543 31.823 -0.324 0.000 1.181 183 V HN 0.276 nan 8.190 nan 0.000 0.449 184 R N 1.224 121.683 120.500 -0.068 0.000 2.491 184 R HA 0.321 4.661 4.340 0.000 0.000 0.283 184 R C -0.575 175.726 176.300 0.001 0.000 1.072 184 R CA -0.521 55.563 56.100 -0.027 0.000 1.048 184 R CB 0.556 30.840 30.300 -0.025 0.000 0.983 184 R HN 0.632 nan 8.270 nan 0.000 0.450 185 M N 5.831 125.446 119.600 0.025 0.000 2.120 185 M HA 0.262 4.742 4.480 0.000 0.000 0.354 185 M C -1.992 174.324 176.300 0.027 0.000 1.287 185 M CA -3.333 51.997 55.300 0.050 0.000 1.103 185 M CB 0.622 33.252 32.600 0.050 0.000 1.623 185 M HN 0.334 nan 8.290 nan 0.000 0.471 186 P HA 0.247 nan 4.420 nan 0.000 0.280 186 P C 0.340 177.673 177.300 0.055 0.000 1.244 186 P CA -0.232 62.850 63.100 -0.030 0.000 0.784 186 P CB 0.588 32.191 31.700 -0.162 0.000 0.913 187 G N 3.474 112.314 108.800 0.067 0.000 2.712 187 G HA2 0.075 4.035 3.960 0.000 0.000 0.258 187 G HA3 0.075 4.035 3.960 0.000 0.000 0.258 187 G C 0.016 175.061 174.900 0.241 0.000 1.241 187 G CA -0.714 44.467 45.100 0.134 0.000 0.923 187 G HN 0.464 nan 8.290 nan 0.000 0.548 188 R N 0.342 120.982 120.500 0.232 0.000 2.758 188 R HA 0.238 4.578 4.340 0.000 0.000 0.263 188 R C 0.354 176.836 176.300 0.303 0.000 1.010 188 R CA 0.706 56.953 56.100 0.245 0.000 1.114 188 R CB 0.113 30.501 30.300 0.146 0.000 0.985 188 R HN 0.925 nan 8.270 nan 0.000 0.439 189 H N -1.206 117.885 119.070 0.035 0.000 2.921 189 H HA 0.275 4.831 4.556 0.000 0.000 0.287 189 H C -1.519 173.787 175.328 -0.036 0.000 1.434 189 H CA -1.052 54.979 56.048 -0.030 0.000 1.178 189 H CB 0.989 30.689 29.762 -0.104 0.000 1.836 189 H HN 0.654 nan 8.280 nan 0.000 0.495 190 E N 0.985 121.139 120.200 -0.076 0.000 2.288 190 E HA 0.598 4.948 4.350 0.000 0.000 0.268 190 E C -0.515 176.008 176.600 -0.127 0.000 0.885 190 E CA -0.956 55.368 56.400 -0.127 0.000 0.767 190 E CB 3.076 32.737 29.700 -0.065 0.000 1.220 190 E HN 0.349 nan 8.360 nan 0.000 0.427 191 I N 1.834 122.315 120.570 -0.149 0.000 2.433 191 I HA 0.243 4.413 4.170 0.000 0.000 0.292 191 I C -0.588 175.454 176.117 -0.124 0.000 1.001 191 I CA -0.699 60.511 61.300 -0.150 0.000 1.119 191 I CB 1.496 39.394 38.000 -0.171 0.000 1.289 191 I HN 0.305 nan 8.210 nan 0.000 0.438 192 D N 6.816 127.154 120.400 -0.103 0.000 2.163 192 D HA 0.545 5.185 4.640 0.000 0.000 0.248 192 D C -0.298 175.957 176.300 -0.075 0.000 1.035 192 D CA -0.298 53.654 54.000 -0.079 0.000 0.872 192 D CB 1.975 42.743 40.800 -0.054 0.000 1.183 192 D HN 0.386 nan 8.370 nan 0.000 0.445 193 R N 0.989 121.446 120.500 -0.070 0.000 2.817 193 R HA 0.583 4.923 4.340 0.000 0.000 0.268 193 R C -0.707 175.576 176.300 -0.029 0.000 1.027 193 R CA -0.950 55.115 56.100 -0.059 0.000 0.928 193 R CB 2.512 32.755 30.300 -0.096 0.000 1.228 193 R HN 0.217 nan 8.270 nan 0.000 0.469 194 K N 1.305 121.702 120.400 -0.006 0.000 2.535 194 K HA 0.442 4.762 4.320 0.000 0.000 0.251 194 K C -2.073 174.557 176.600 0.050 0.000 0.942 194 K CA -0.642 55.663 56.287 0.030 0.000 0.798 194 K CB 1.757 34.280 32.500 0.039 0.000 1.267 194 K HN 0.345 nan 8.250 nan 0.000 0.434 195 L N 3.493 124.772 121.223 0.093 0.000 2.404 195 L HA 0.507 4.848 4.340 0.000 0.000 0.272 195 L C -1.772 175.216 176.870 0.197 0.000 0.980 195 L CA -0.149 54.769 54.840 0.129 0.000 0.836 195 L CB 1.792 43.916 42.059 0.108 0.000 1.238 195 L HN 0.639 nan 8.230 nan 0.000 0.408 196 D N 4.045 124.548 120.400 0.171 0.000 2.492 196 D HA 0.246 4.886 4.640 0.000 0.000 0.248 196 D C -0.508 175.902 176.300 0.184 0.000 1.101 196 D CA -0.279 53.825 54.000 0.174 0.000 0.840 196 D CB 2.945 43.818 40.800 0.122 0.000 1.209 196 D HN 0.178 nan 8.370 nan 0.000 0.524 197 V N 3.530 123.578 119.914 0.223 0.000 2.450 197 V HA -0.088 4.032 4.120 0.000 0.000 0.264 197 V C 2.023 178.201 176.094 0.139 0.000 0.996 197 V CA 0.910 63.334 62.300 0.206 0.000 1.138 197 V CB -0.232 31.744 31.823 0.255 0.000 1.051 197 V HN 0.682 nan 8.190 nan 0.000 0.470 198 T N 1.395 116.004 114.554 0.092 0.000 2.735 198 T HA -0.005 4.346 4.350 0.000 0.000 0.256 198 T C 0.906 175.601 174.700 -0.008 0.000 1.042 198 T CA 0.808 62.933 62.100 0.042 0.000 1.147 198 T CB 0.120 69.007 68.868 0.031 0.000 0.865 198 T HN 0.730 nan 8.240 nan 0.000 0.421 199 S N 1.505 117.189 115.700 -0.026 0.000 2.568 199 S HA 0.608 5.078 4.470 0.000 0.000 0.293 199 S C -0.903 173.643 174.600 -0.089 0.000 1.089 199 S CA -0.940 57.200 58.200 -0.101 0.000 0.945 199 S CB 1.778 64.921 63.200 -0.094 0.000 1.077 199 S HN 0.974 nan 8.310 nan 0.000 0.485 200 H N 0.468 119.433 119.070 -0.176 0.000 3.064 200 H HA 0.479 5.036 4.556 0.000 0.000 0.352 200 H C -1.450 173.693 175.328 -0.308 0.000 1.260 200 H CA -0.929 54.948 56.048 -0.285 0.000 1.160 200 H CB 0.867 30.391 29.762 -0.396 0.000 1.879 200 H HN 0.738 nan 8.280 nan 0.000 0.544 201 N N 0.078 118.721 118.700 -0.096 0.000 2.463 201 N HA 0.162 4.902 4.740 0.000 0.000 0.270 201 N C 1.396 176.827 175.510 -0.130 0.000 1.205 201 N CA 0.228 53.211 53.050 -0.113 0.000 0.974 201 N CB 0.660 39.082 38.487 -0.109 0.000 1.197 201 N HN 0.896 nan 8.380 nan 0.000 0.504 202 R N 0.508 120.934 120.500 -0.123 0.000 2.113 202 R HA -0.188 4.152 4.340 0.000 0.000 0.244 202 R C 1.059 177.236 176.300 -0.205 0.000 1.142 202 R CA 2.338 58.356 56.100 -0.137 0.000 0.953 202 R CB -1.750 28.501 30.300 -0.082 0.000 0.860 202 R HN 0.949 nan 8.270 nan 0.000 0.438 203 D N -2.821 117.486 120.400 -0.155 0.000 2.427 203 D HA 0.017 4.658 4.640 0.000 0.000 0.224 203 D C -0.665 175.610 176.300 -0.041 0.000 1.157 203 D CA -0.528 53.420 54.000 -0.086 0.000 0.828 203 D CB -0.662 40.114 40.800 -0.041 0.000 0.974 203 D HN 0.618 nan 8.370 nan 0.000 0.498 204 Y N 0.407 120.600 120.300 -0.178 0.000 3.305 204 Y HA -0.292 4.258 4.550 0.000 0.000 0.212 204 Y C 1.572 177.354 175.900 -0.197 0.000 1.248 204 Y CA 0.939 58.879 58.100 -0.267 0.000 1.359 204 Y CB -2.463 35.822 38.460 -0.292 0.000 1.407 204 Y HN 0.302 nan 8.280 nan 0.000 0.572 205 T N -5.742 108.782 114.554 -0.050 0.000 3.037 205 T HA 0.329 4.679 4.350 0.000 0.000 0.251 205 T C 0.516 175.192 174.700 -0.041 0.000 1.079 205 T CA 0.618 62.713 62.100 -0.009 0.000 1.067 205 T CB 0.507 69.382 68.868 0.012 0.000 0.948 205 T HN 0.170 nan 8.240 nan 0.000 0.496 206 S N 0.575 116.208 115.700 -0.113 0.000 2.557 206 S HA 0.741 5.211 4.470 0.000 0.000 0.291 206 S C -1.127 173.351 174.600 -0.203 0.000 1.116 206 S CA -0.668 57.461 58.200 -0.117 0.000 0.992 206 S CB 2.275 65.433 63.200 -0.070 0.000 1.028 206 S HN 0.255 nan 8.310 nan 0.000 0.484 207 V N 2.698 122.474 119.914 -0.230 0.000 2.969 207 V HA 0.476 4.596 4.120 0.000 0.000 0.304 207 V C -0.973 175.051 176.094 -0.116 0.000 1.192 207 V CA -0.896 61.230 62.300 -0.291 0.000 0.962 207 V CB 2.248 33.586 31.823 -0.808 0.000 1.045 207 V HN 0.889 nan 8.190 nan 0.000 0.428 208 E N 2.767 122.933 120.200 -0.057 0.000 2.227 208 E HA 0.723 5.073 4.350 0.000 0.000 0.268 208 E C -1.316 175.324 176.600 0.067 0.000 0.907 208 E CA -0.851 55.556 56.400 0.012 0.000 0.786 208 E CB 2.871 32.567 29.700 -0.006 0.000 1.191 208 E HN 0.626 nan 8.360 nan 0.000 0.411 209 Q N 0.580 120.444 119.800 0.108 0.000 2.423 209 Q HA 0.518 4.858 4.340 0.000 0.000 0.278 209 Q C -0.977 175.084 176.000 0.101 0.000 1.097 209 Q CA -0.898 54.992 55.803 0.144 0.000 0.809 209 Q CB 2.379 31.253 28.738 0.226 0.000 1.391 209 Q HN 0.784 nan 8.270 nan 0.000 0.428 210 C N -0.866 118.492 119.300 0.097 0.000 2.667 210 C HA 0.888 5.348 4.460 0.000 0.000 0.323 210 C C -0.649 174.387 174.990 0.077 0.000 1.214 210 C CA -0.499 58.562 59.018 0.071 0.000 1.721 210 C CB 1.529 29.302 27.740 0.055 0.000 2.275 210 C HN 1.055 nan 8.230 nan 0.000 0.491 211 E N 1.520 121.753 120.200 0.055 0.000 2.290 211 E HA 0.627 4.977 4.350 0.000 0.000 0.274 211 E C -1.867 174.759 176.600 0.042 0.000 0.889 211 E CA -0.605 55.821 56.400 0.044 0.000 0.760 211 E CB 1.703 31.418 29.700 0.025 0.000 1.206 211 E HN 0.796 nan 8.360 nan 0.000 0.419 212 I N 3.318 123.909 120.570 0.035 0.000 2.404 212 I HA 0.715 4.885 4.170 0.000 0.000 0.293 212 I C -1.319 174.805 176.117 0.011 0.000 0.992 212 I CA -0.451 60.871 61.300 0.036 0.000 1.149 212 I CB 1.085 39.108 38.000 0.037 0.000 1.315 212 I HN 0.726 nan 8.210 nan 0.000 0.446 213 A N 8.267 131.095 122.820 0.013 0.000 2.437 213 A HA 0.781 5.102 4.320 0.000 0.000 0.293 213 A C -1.277 176.292 177.584 -0.024 0.000 1.038 213 A CA -0.437 51.585 52.037 -0.025 0.000 0.708 213 A CB 1.193 20.159 19.000 -0.056 0.000 1.251 213 A HN 0.578 nan 8.150 nan 0.000 0.409 214 I N 0.796 121.332 120.570 -0.057 0.000 3.042 214 I HA 0.812 4.982 4.170 0.000 0.000 0.310 214 I C 0.214 176.237 176.117 -0.158 0.000 1.117 214 I CA -0.898 60.354 61.300 -0.079 0.000 1.003 214 I CB 2.486 40.461 38.000 -0.041 0.000 1.228 214 I HN 0.831 nan 8.210 nan 0.000 0.443 215 A N 3.352 126.027 122.820 -0.242 0.000 2.498 215 A HA 0.990 5.311 4.320 0.000 0.000 0.298 215 A C -1.070 176.354 177.584 -0.267 0.000 1.075 215 A CA -0.580 51.242 52.037 -0.358 0.000 0.714 215 A CB 1.924 20.393 19.000 -0.885 0.000 1.299 215 A HN 0.831 nan 8.150 nan 0.000 0.407 216 R N 0.904 121.289 120.500 -0.191 0.000 2.712 216 R HA 0.467 4.807 4.340 0.000 0.000 0.272 216 R C -1.029 175.225 176.300 -0.078 0.000 1.032 216 R CA -1.034 54.998 56.100 -0.114 0.000 0.874 216 R CB 0.490 30.775 30.300 -0.025 0.000 1.256 216 R HN 0.737 nan 8.270 nan 0.000 0.468 217 H N 0.329 119.408 119.070 0.016 0.000 2.801 217 H HA 0.133 4.689 4.556 0.000 0.000 0.377 217 H C 0.185 175.533 175.328 0.034 0.000 1.304 217 H CA 0.478 56.552 56.048 0.043 0.000 1.451 217 H CB 1.032 30.812 29.762 0.029 0.000 1.474 217 H HN 0.512 nan 8.280 nan 0.000 0.620 218 S N -0.396 115.409 115.700 0.176 0.000 2.713 218 S HA 0.308 4.778 4.470 0.000 0.000 0.213 218 S C -0.015 174.623 174.600 0.062 0.000 1.176 218 S CA -0.370 57.884 58.200 0.089 0.000 1.256 218 S CB 0.526 63.770 63.200 0.072 0.000 0.951 218 S HN 0.379 nan 8.310 nan 0.000 0.506 219 L N 0.000 121.246 121.223 0.039 0.000 2.949 219 L HA 0.000 4.340 4.340 0.000 0.000 0.249 219 L CA 0.000 54.852 54.840 0.020 0.000 0.813 219 L CB 0.000 42.065 42.059 0.009 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502