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 3pu0_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 V N 1.009 120.922 119.914 -0.001 0.000 2.727 3 V HA 0.667 4.788 4.120 0.001 0.000 0.336 3 V C 0.106 176.200 176.094 -0.001 0.000 1.228 3 V CA -0.163 62.136 62.300 -0.002 0.000 1.270 3 V CB 0.531 32.353 31.823 -0.002 0.000 1.486 3 V HN 0.518 nan 8.190 nan 0.000 0.638 4 T N 0.425 114.979 114.554 -0.001 0.000 4.232 4 T HA 0.337 4.687 4.350 0.001 0.000 0.407 4 T C -1.229 173.471 174.700 -0.000 0.000 0.981 4 T CA -0.138 61.962 62.100 -0.001 0.000 1.020 4 T CB 0.609 69.477 68.868 -0.001 0.000 1.238 4 T HN 0.055 nan 8.240 nan 0.000 0.443 5 V N 5.608 125.522 119.914 -0.000 0.000 2.815 5 V HA 0.872 4.993 4.120 0.001 0.000 0.314 5 V C -0.314 175.781 176.094 0.000 0.000 1.064 5 V CA -0.917 61.383 62.300 0.000 0.000 0.952 5 V CB 2.143 33.966 31.823 0.000 0.000 1.020 5 V HN 0.977 nan 8.190 nan 0.000 0.439 6 K N 1.436 121.836 120.400 0.001 0.000 2.523 6 K HA 0.730 5.050 4.320 0.001 0.000 0.257 6 K C -0.948 175.652 176.600 0.001 0.000 0.932 6 K CA -1.110 55.177 56.287 0.001 0.000 0.812 6 K CB 2.240 34.741 32.500 0.001 0.000 1.326 6 K HN 0.404 nan 8.250 nan 0.000 0.433 7 R N 2.973 123.474 120.500 0.001 0.000 2.404 7 R HA 0.072 4.413 4.340 0.001 0.000 0.315 7 R C 0.889 177.190 176.300 0.001 0.000 1.032 7 R CA -0.211 55.889 56.100 0.001 0.000 0.992 7 R CB -0.024 30.277 30.300 0.001 0.000 0.959 7 R HN 0.920 nan 8.270 nan 0.000 0.428 8 I N 2.676 123.246 120.570 0.001 0.000 3.605 8 I HA 0.066 4.237 4.170 0.001 0.000 0.301 8 I C 0.285 176.403 176.117 0.001 0.000 1.267 8 I CA 0.593 61.894 61.300 0.001 0.000 1.236 8 I CB 0.037 38.038 38.000 0.001 0.000 1.010 8 I HN 0.612 nan 8.210 nan 0.000 0.491 9 I N 2.037 122.607 120.570 0.001 0.000 3.445 9 I HA 0.048 4.218 4.170 0.001 0.000 0.288 9 I C 1.177 177.295 176.117 0.001 0.000 1.198 9 I CA 0.956 62.257 61.300 0.001 0.000 1.417 9 I CB 0.251 38.252 38.000 0.001 0.000 1.205 9 I HN 0.449 nan 8.210 nan 0.000 0.448 10 D N -1.587 118.814 120.400 0.001 0.000 2.501 10 D HA 0.067 4.708 4.640 0.001 0.000 0.224 10 D C 0.256 176.557 176.300 0.001 0.000 1.202 10 D CA -0.252 53.748 54.000 0.001 0.000 0.829 10 D CB -0.837 39.964 40.800 0.001 0.000 1.023 10 D HN 0.076 nan 8.370 nan 0.000 0.499 11 N N 1.161 119.862 118.700 0.001 0.000 2.700 11 N HA -0.170 4.570 4.740 0.001 0.000 0.265 11 N C -0.883 174.627 175.510 0.001 0.000 0.975 11 N CA 1.377 54.428 53.050 0.001 0.000 0.800 11 N CB -0.866 37.622 38.487 0.001 0.000 0.908 11 N HN 0.597 nan 8.380 nan 0.000 0.551 12 T N -3.037 111.517 114.554 0.001 0.000 2.918 12 T HA 0.614 4.964 4.350 0.001 0.000 0.286 12 T C 0.608 175.308 174.700 0.000 0.000 1.026 12 T CA -0.965 61.136 62.100 0.000 0.000 1.031 12 T CB 2.154 71.022 68.868 0.001 0.000 1.046 12 T HN 0.028 nan 8.240 nan 0.000 0.479 13 V N 2.109 122.023 119.914 0.000 0.000 2.614 13 V HA 0.445 4.565 4.120 0.001 0.000 0.291 13 V C 0.268 176.363 176.094 0.000 0.000 1.049 13 V CA -0.741 61.559 62.300 0.000 0.000 1.038 13 V CB 0.187 32.010 31.823 -0.000 0.000 0.980 13 V HN 0.928 nan 8.190 nan 0.000 0.481 14 I N 3.768 124.338 120.570 0.000 0.000 2.569 14 I HA 0.549 4.719 4.170 0.001 0.000 0.296 14 I C -0.693 175.424 176.117 -0.000 0.000 1.028 14 I CA -0.777 60.523 61.300 0.000 0.000 1.082 14 I CB 2.265 40.265 38.000 0.001 0.000 1.264 14 I HN 0.428 nan 8.210 nan 0.000 0.429 15 V N 7.415 127.329 119.914 -0.000 0.000 2.225 15 V HA 0.293 4.413 4.120 0.001 0.000 0.264 15 V C -2.241 173.852 176.094 -0.001 0.000 1.067 15 V CA -1.466 60.834 62.300 -0.001 0.000 0.903 15 V CB 0.146 31.968 31.823 -0.001 0.000 1.136 15 V HN 0.632 nan 8.190 nan 0.000 0.456 16 P HA 0.032 nan 4.420 nan 0.000 0.253 16 P C -0.212 177.087 177.300 -0.002 0.000 1.170 16 P CA 0.760 63.859 63.100 -0.001 0.000 0.806 16 P CB 0.017 31.716 31.700 -0.001 0.000 0.775 17 K N 3.473 123.872 120.400 -0.002 0.000 2.444 17 K HA 0.860 5.181 4.320 0.001 0.000 0.252 17 K C -0.853 175.746 176.600 -0.002 0.000 0.993 17 K CA -1.260 55.026 56.287 -0.002 0.000 0.847 17 K CB 2.230 34.729 32.500 -0.002 0.000 1.340 17 K HN 0.293 nan 8.250 nan 0.000 0.446 18 L N -1.885 119.336 121.223 -0.003 0.000 2.506 18 L HA 0.573 4.913 4.340 0.001 0.000 0.257 18 L C -2.720 174.149 176.870 -0.003 0.000 0.964 18 L CA -2.057 52.782 54.840 -0.003 0.000 0.836 18 L CB 1.197 43.254 42.059 -0.003 0.000 1.384 18 L HN 0.468 nan 8.230 nan 0.000 0.410 19 P HA 0.126 nan 4.420 nan 0.000 0.261 19 P C -0.254 177.044 177.300 -0.003 0.000 1.158 19 P CA 0.361 63.459 63.100 -0.002 0.000 0.758 19 P CB 0.411 32.110 31.700 -0.001 0.000 0.763 20 A N 3.151 125.970 122.820 -0.003 0.000 2.388 20 A HA 0.320 4.640 4.320 0.001 0.000 0.257 20 A C 0.311 177.893 177.584 -0.004 0.000 1.095 20 A CA -0.176 51.859 52.037 -0.003 0.000 0.791 20 A CB 0.023 19.021 19.000 -0.003 0.000 1.029 20 A HN 0.596 nan 8.150 nan 0.000 0.489 21 N N 0.121 118.818 118.700 -0.005 0.000 2.314 21 N HA 0.533 5.273 4.740 0.001 0.000 0.304 21 N C 0.079 175.586 175.510 -0.006 0.000 1.073 21 N CA -0.384 52.663 53.050 -0.006 0.000 0.822 21 N CB 1.970 40.452 38.487 -0.008 0.000 1.280 21 N HN 0.781 nan 8.380 nan 0.000 0.489 22 E N 0.083 120.280 120.200 -0.006 0.000 3.722 22 E HA 0.152 4.502 4.350 0.001 0.000 0.276 22 E C -1.221 175.374 176.600 -0.008 0.000 0.942 22 E CA -0.031 56.366 56.400 -0.005 0.000 1.088 22 E CB -0.028 29.671 29.700 -0.003 0.000 2.828 22 E HN 0.714 nan 8.360 nan 0.000 0.539 23 D N 1.826 122.221 120.400 -0.008 0.000 8.042 23 D HA -0.151 4.489 4.640 0.001 0.000 0.152 23 D C -2.285 174.005 176.300 -0.018 0.000 1.198 23 D CA 0.052 54.046 54.000 -0.011 0.000 0.893 23 D CB -1.182 39.610 40.800 -0.013 0.000 1.674 23 D HN -0.033 nan 8.370 nan 0.000 0.952 24 P HA 0.117 nan 4.420 nan 0.000 0.271 24 P C 0.400 177.679 177.300 -0.036 0.000 1.244 24 P CA -0.581 62.511 63.100 -0.013 0.000 0.793 24 P CB 0.489 32.194 31.700 0.007 0.000 0.984 25 V N -2.088 117.790 119.914 -0.059 0.000 3.403 25 V HA 0.463 4.584 4.120 0.001 0.000 0.305 25 V C -0.015 176.023 176.094 -0.093 0.000 1.060 25 V CA -0.388 61.828 62.300 -0.139 0.000 1.053 25 V CB 0.292 31.935 31.823 -0.301 0.000 1.198 25 V HN 0.423 nan 8.190 nan 0.000 0.447 26 E N -0.397 119.705 120.200 -0.164 0.000 2.317 26 E HA 0.415 4.765 4.350 0.001 0.000 0.270 26 E C -1.945 174.609 176.600 -0.077 0.000 0.899 26 E CA -0.416 55.960 56.400 -0.039 0.000 0.814 26 E CB 1.698 31.385 29.700 -0.022 0.000 1.296 26 E HN 0.687 nan 8.360 nan 0.000 0.404 27 Y N 2.597 122.907 120.300 0.016 0.000 2.304 27 Y HA 0.121 4.671 4.550 0.001 0.000 0.327 27 Y C -1.223 174.708 175.900 0.052 0.000 1.209 27 Y CA -1.776 56.367 58.100 0.072 0.000 1.299 27 Y CB 0.090 38.612 38.460 0.103 0.000 1.249 27 Y HN 0.451 nan 8.280 nan 0.000 0.519 28 P HA -0.328 nan 4.420 nan 0.000 0.205 28 P C 1.331 178.616 177.300 -0.025 0.000 1.164 28 P CA 2.489 65.560 63.100 -0.048 0.000 0.938 28 P CB -0.296 31.389 31.700 -0.026 0.000 0.777 29 A N 0.512 123.358 122.820 0.043 0.000 1.893 29 A HA -0.260 4.061 4.320 0.001 0.000 0.222 29 A C 1.431 179.188 177.584 0.287 0.000 1.309 29 A CA 2.683 54.889 52.037 0.282 0.000 0.681 29 A CB -2.079 17.258 19.000 0.562 0.000 0.842 29 A HN 0.222 nan 8.150 nan 0.000 0.468 30 D N -2.245 118.300 120.400 0.242 0.000 2.801 30 D HA 0.182 4.822 4.640 0.001 0.000 0.249 30 D C 0.332 176.749 176.300 0.196 0.000 1.273 30 D CA 0.847 54.955 54.000 0.181 0.000 0.953 30 D CB -0.303 40.576 40.800 0.132 0.000 1.134 30 D HN 0.718 nan 8.370 nan 0.000 0.449 31 Y N -1.833 118.470 120.300 0.005 0.000 2.463 31 Y HA 0.169 4.720 4.550 0.001 0.000 0.288 31 Y C 0.547 176.340 175.900 -0.180 0.000 1.041 31 Y CA -0.290 57.743 58.100 -0.112 0.000 1.054 31 Y CB -0.244 38.090 38.460 -0.211 0.000 1.380 31 Y HN -0.113 nan 8.280 nan 0.000 0.581 32 F N 2.041 122.018 119.950 0.044 0.000 2.802 32 F HA 0.256 4.783 4.527 0.001 0.000 0.302 32 F C 2.218 177.962 175.800 -0.093 0.000 1.211 32 F CA 0.793 58.734 58.000 -0.098 0.000 1.431 32 F CB -0.106 38.930 39.000 0.060 0.000 1.114 32 F HN 0.096 nan 8.300 nan 0.000 0.567 33 R N -0.157 120.362 120.500 0.031 0.000 2.246 33 R HA 0.012 4.353 4.340 0.001 0.000 0.199 33 R C 1.607 177.856 176.300 -0.086 0.000 0.984 33 R CA 0.513 56.618 56.100 0.008 0.000 1.015 33 R CB 0.265 30.585 30.300 0.032 0.000 0.930 33 R HN 0.200 nan 8.270 nan 0.000 0.475 34 K N -0.151 120.112 120.400 -0.228 0.000 2.558 34 K HA 0.078 4.398 4.320 0.001 0.000 0.191 34 K C 0.855 177.288 176.600 -0.279 0.000 1.085 34 K CA 0.345 56.469 56.287 -0.273 0.000 1.163 34 K CB -0.456 31.811 32.500 -0.388 0.000 1.559 34 K HN -0.073 nan 8.250 nan 0.000 0.466 35 S N 0.534 115.967 115.700 -0.445 0.000 2.608 35 S HA 0.049 4.519 4.470 0.001 0.000 0.261 35 S C 0.329 174.815 174.600 -0.190 0.000 1.314 35 S CA 0.179 58.193 58.200 -0.309 0.000 0.992 35 S CB 0.660 63.656 63.200 -0.341 0.000 0.935 35 S HN 0.300 nan 8.310 nan 0.000 0.564 36 K N 0.665 121.035 120.400 -0.049 0.000 2.619 36 K HA 0.285 4.605 4.320 0.001 0.000 0.201 36 K C -0.959 175.701 176.600 0.100 0.000 1.090 36 K CA -0.214 56.140 56.287 0.112 0.000 1.063 36 K CB 0.295 32.841 32.500 0.077 0.000 0.810 36 K HN 0.767 nan 8.250 nan 0.000 0.506 37 E N -0.107 120.104 120.200 0.018 0.000 2.372 37 E HA 0.239 4.589 4.350 0.001 0.000 0.279 37 E C -0.856 175.676 176.600 -0.113 0.000 0.946 37 E CA -1.174 55.208 56.400 -0.030 0.000 0.769 37 E CB 1.058 30.730 29.700 -0.046 0.000 1.230 37 E HN 0.096 nan 8.360 nan 0.000 0.442 38 I N -0.798 119.653 120.570 -0.199 0.000 2.291 38 I HA 0.381 4.552 4.170 0.001 0.000 0.292 38 I C -2.444 173.523 176.117 -0.250 0.000 1.064 38 I CA -2.317 58.814 61.300 -0.280 0.000 1.269 38 I CB 0.716 38.405 38.000 -0.518 0.000 1.418 38 I HN 0.227 nan 8.210 nan 0.000 0.485 39 P HA 0.126 nan 4.420 nan 0.000 0.279 39 P C -0.660 176.331 177.300 -0.515 0.000 1.318 39 P CA -0.045 62.835 63.100 -0.367 0.000 0.819 39 P CB 1.128 32.563 31.700 -0.442 0.000 0.927 40 L N 5.894 126.937 121.223 -0.301 0.000 2.302 40 L HA 0.250 4.590 4.340 0.001 0.000 0.285 40 L C -0.402 176.387 176.870 -0.134 0.000 1.090 40 L CA -0.996 53.728 54.840 -0.193 0.000 0.866 40 L CB -0.031 42.025 42.059 -0.005 0.000 1.244 40 L HN 0.280 nan 8.230 nan 0.000 0.435 41 Y N 5.424 125.728 120.300 0.006 0.000 2.573 41 Y HA 0.191 4.741 4.550 0.001 0.000 0.346 41 Y C 0.663 176.550 175.900 -0.023 0.000 1.198 41 Y CA -0.681 57.410 58.100 -0.016 0.000 1.627 41 Y CB -0.495 37.953 38.460 -0.020 0.000 1.457 41 Y HN 0.350 nan 8.280 nan 0.000 0.483 42 I N 4.237 124.862 120.570 0.092 0.000 2.276 42 I HA 0.091 4.262 4.170 0.001 0.000 0.290 42 I C 0.229 176.315 176.117 -0.052 0.000 1.109 42 I CA -0.371 60.933 61.300 0.007 0.000 1.229 42 I CB 0.011 37.991 38.000 -0.033 0.000 1.452 42 I HN 0.551 nan 8.210 nan 0.000 0.497 43 N N 3.614 122.291 118.700 -0.038 0.000 2.188 43 N HA -0.035 4.705 4.740 0.001 0.000 0.253 43 N C 0.372 175.809 175.510 -0.122 0.000 1.260 43 N CA 0.359 53.362 53.050 -0.078 0.000 0.915 43 N CB -0.408 38.031 38.487 -0.080 0.000 0.976 43 N HN 0.435 nan 8.380 nan 0.000 0.424 44 T N 0.878 115.358 114.554 -0.124 0.000 2.294 44 T HA -0.117 4.233 4.350 0.001 0.000 0.612 44 T C -0.408 174.204 174.700 -0.146 0.000 0.952 44 T CA 0.645 62.663 62.100 -0.136 0.000 3.783 44 T CB -1.393 67.371 68.868 -0.174 0.000 1.025 44 T HN 0.354 nan 8.240 nan 0.000 0.240 45 T N 5.344 119.810 114.554 -0.147 0.000 2.929 45 T HA 0.349 4.700 4.350 0.001 0.000 0.331 45 T C 0.708 175.349 174.700 -0.099 0.000 1.120 45 T CA -1.019 60.981 62.100 -0.166 0.000 0.973 45 T CB 1.054 69.787 68.868 -0.225 0.000 1.036 45 T HN 0.247 nan 8.240 nan 0.000 0.502 46 K N 1.525 121.889 120.400 -0.059 0.000 4.447 46 K HA 0.555 4.876 4.320 0.001 0.000 0.186 46 K C 0.588 177.185 176.600 -0.005 0.000 1.136 46 K CA -0.586 55.694 56.287 -0.012 0.000 1.893 46 K CB -0.320 32.207 32.500 0.044 0.000 2.651 46 K HN 0.389 nan 8.250 nan 0.000 0.552 47 S N 0.185 115.898 115.700 0.022 0.000 2.500 47 S HA 0.314 4.785 4.470 0.001 0.000 0.301 47 S C 0.510 175.104 174.600 -0.010 0.000 1.092 47 S CA -0.605 57.593 58.200 -0.002 0.000 1.030 47 S CB 0.871 64.063 63.200 -0.013 0.000 1.031 47 S HN 0.323 nan 8.310 nan 0.000 0.483 48 L N 4.901 126.120 121.223 -0.007 0.000 2.005 48 L HA 0.079 4.419 4.340 0.001 0.000 0.207 48 L C 2.263 179.087 176.870 -0.077 0.000 1.072 48 L CA 2.203 57.044 54.840 0.001 0.000 0.744 48 L CB -1.335 40.750 42.059 0.044 0.000 0.895 48 L HN 0.749 nan 8.230 nan 0.000 0.433 49 S N -0.226 115.426 115.700 -0.080 0.000 2.383 49 S HA -0.202 4.268 4.470 0.001 0.000 0.229 49 S C 1.570 176.043 174.600 -0.212 0.000 1.030 49 S CA 1.423 59.548 58.200 -0.125 0.000 1.002 49 S CB -0.535 62.611 63.200 -0.090 0.000 0.829 49 S HN 0.539 nan 8.310 nan 0.000 0.467 50 D N 1.330 121.601 120.400 -0.215 0.000 2.097 50 D HA -0.029 4.611 4.640 0.001 0.000 0.195 50 D C 1.885 177.811 176.300 -0.623 0.000 0.989 50 D CA 0.832 54.596 54.000 -0.393 0.000 0.827 50 D CB -0.307 40.361 40.800 -0.220 0.000 0.966 50 D HN 0.270 nan 8.370 nan 0.000 0.456 51 L N 0.129 121.180 121.223 -0.288 0.000 2.027 51 L HA -0.094 4.246 4.340 0.001 0.000 0.206 51 L C 2.528 179.187 176.870 -0.351 0.000 1.074 51 L CA 0.916 55.675 54.840 -0.135 0.000 0.745 51 L CB -0.364 41.715 42.059 0.034 0.000 0.898 51 L HN -0.020 nan 8.230 nan 0.000 0.433 52 R N 0.270 120.462 120.500 -0.514 0.000 2.153 52 R HA -0.216 4.125 4.340 0.001 0.000 0.252 52 R C 2.074 178.170 176.300 -0.341 0.000 1.158 52 R CA 1.795 57.523 56.100 -0.621 0.000 0.975 52 R CB -0.522 29.536 30.300 -0.403 0.000 0.871 52 R HN 0.456 nan 8.270 nan 0.000 0.450 53 G N -0.445 108.161 108.800 -0.324 0.000 2.424 53 G HA2 -0.252 3.708 3.960 0.001 0.000 0.214 53 G HA3 -0.252 3.708 3.960 0.001 0.000 0.214 53 G C 0.896 175.714 174.900 -0.136 0.000 1.202 53 G CA 0.665 45.620 45.100 -0.242 0.000 0.793 53 G HN 0.317 nan 8.290 nan 0.000 0.534 54 Y N 1.193 121.435 120.300 -0.096 0.000 2.132 54 Y HA -0.218 4.333 4.550 0.001 0.000 0.280 54 Y C 3.090 178.901 175.900 -0.149 0.000 1.193 54 Y CA 1.294 59.294 58.100 -0.166 0.000 1.157 54 Y CB -1.037 37.246 38.460 -0.295 0.000 0.966 54 Y HN 0.182 nan 8.280 nan 0.000 0.511 55 V N -3.324 116.613 119.914 0.039 0.000 2.426 55 V HA -0.157 3.963 4.120 0.001 0.000 0.242 55 V C 2.017 178.130 176.094 0.032 0.000 1.036 55 V CA 1.077 63.400 62.300 0.039 0.000 1.044 55 V CB -1.565 30.306 31.823 0.079 0.000 0.688 55 V HN 0.279 nan 8.190 nan 0.000 0.462 56 Y N 1.672 121.918 120.300 -0.091 0.000 2.102 56 Y HA -0.332 4.219 4.550 0.001 0.000 0.280 56 Y C 2.690 178.571 175.900 -0.032 0.000 1.178 56 Y CA 2.826 60.886 58.100 -0.068 0.000 1.146 56 Y CB -0.341 38.072 38.460 -0.078 0.000 0.968 56 Y HN 0.315 nan 8.280 nan 0.000 0.504 57 Q N -0.495 119.416 119.800 0.184 0.000 1.994 57 Q HA 0.031 4.371 4.340 0.001 0.000 0.198 57 Q C 2.624 178.633 176.000 0.014 0.000 0.976 57 Q CA 1.675 57.541 55.803 0.103 0.000 0.828 57 Q CB -1.060 27.750 28.738 0.121 0.000 0.894 57 Q HN 0.577 nan 8.270 nan 0.000 0.432 58 G N 0.612 109.427 108.800 0.026 0.000 2.606 58 G HA2 -0.302 3.659 3.960 0.001 0.000 0.223 58 G HA3 -0.302 3.659 3.960 0.001 0.000 0.223 58 G C 1.299 176.209 174.900 0.017 0.000 1.106 58 G CA 1.128 46.236 45.100 0.013 0.000 0.745 58 G HN 0.278 nan 8.290 nan 0.000 0.597 59 L N -0.145 121.072 121.223 -0.011 0.000 1.973 59 L HA 0.037 4.378 4.340 0.001 0.000 0.208 59 L C 1.275 178.100 176.870 -0.075 0.000 1.073 59 L CA 0.853 55.677 54.840 -0.028 0.000 0.746 59 L CB -0.299 41.709 42.059 -0.084 0.000 0.891 59 L HN 0.108 nan 8.230 nan 0.000 0.433 60 K N 1.754 122.074 120.400 -0.134 0.000 1.916 60 K HA 0.020 4.340 4.320 0.001 0.000 0.229 60 K C -0.339 176.243 176.600 -0.030 0.000 1.141 60 K CA 0.483 56.713 56.287 -0.095 0.000 1.235 60 K CB -0.649 31.791 32.500 -0.100 0.000 1.022 60 K HN 0.429 nan 8.250 nan 0.000 0.309 61 S N -1.083 114.609 115.700 -0.012 0.000 3.135 61 S HA -0.021 4.450 4.470 0.001 0.000 0.221 61 S C 0.117 174.731 174.600 0.024 0.000 0.534 61 S CA -0.709 57.498 58.200 0.011 0.000 0.724 61 S CB -0.719 62.489 63.200 0.013 0.000 0.890 61 S HN 0.580 nan 8.310 nan 0.000 0.669 62 G N 2.078 110.896 108.800 0.030 0.000 3.180 62 G HA2 0.406 4.366 3.960 0.001 0.000 0.246 62 G HA3 0.406 4.366 3.960 0.001 0.000 0.246 62 G C 0.087 175.013 174.900 0.044 0.000 0.939 62 G CA 0.257 45.379 45.100 0.038 0.000 1.920 62 G HN 1.684 nan 8.290 nan 0.000 0.612 63 N N -1.789 116.945 118.700 0.057 0.000 3.126 63 N HA 0.378 5.118 4.740 0.001 0.000 0.233 63 N C -1.773 173.786 175.510 0.081 0.000 1.069 63 N CA -0.740 52.351 53.050 0.068 0.000 1.071 63 N CB 1.555 40.068 38.487 0.043 0.000 1.683 63 N HN 0.283 nan 8.380 nan 0.000 0.586 64 V N 0.210 120.197 119.914 0.122 0.000 2.903 64 V HA 0.638 4.758 4.120 0.001 0.000 0.289 64 V C -1.006 175.178 176.094 0.150 0.000 1.355 64 V CA -0.556 61.811 62.300 0.112 0.000 0.953 64 V CB 1.876 33.797 31.823 0.163 0.000 1.102 64 V HN 1.022 nan 8.190 nan 0.000 0.435 65 S N 5.256 121.026 115.700 0.116 0.000 2.488 65 S HA 0.174 4.644 4.470 0.001 0.000 0.278 65 S C 1.104 175.770 174.600 0.111 0.000 1.259 65 S CA 0.329 58.628 58.200 0.165 0.000 1.061 65 S CB 0.629 64.012 63.200 0.306 0.000 0.910 65 S HN 1.046 nan 8.310 nan 0.000 0.491 66 I N 6.461 127.053 120.570 0.037 0.000 2.236 66 I HA -0.193 3.978 4.170 0.001 0.000 0.249 66 I C 1.387 177.424 176.117 -0.134 0.000 1.102 66 I CA 1.792 62.984 61.300 -0.181 0.000 1.365 66 I CB -0.344 37.556 38.000 -0.167 0.000 1.051 66 I HN 0.820 nan 8.210 nan 0.000 0.420 67 I N -0.115 120.428 120.570 -0.046 0.000 2.700 67 I HA -0.241 3.930 4.170 0.001 0.000 0.261 67 I C 2.192 178.245 176.117 -0.107 0.000 1.219 67 I CA 1.358 62.613 61.300 -0.076 0.000 1.463 67 I CB -0.969 36.975 38.000 -0.094 0.000 1.092 67 I HN 0.294 nan 8.210 nan 0.000 0.452 68 H N -0.621 118.420 119.070 -0.049 0.000 2.294 68 H HA -0.050 4.507 4.556 0.001 0.000 0.306 68 H C 2.385 177.728 175.328 0.025 0.000 1.065 68 H CA 1.825 57.875 56.048 0.003 0.000 1.343 68 H CB -0.351 29.426 29.762 0.025 0.000 1.396 68 H HN 0.138 nan 8.280 nan 0.000 0.506 69 V N 1.183 121.147 119.914 0.082 0.000 2.380 69 V HA -0.335 3.785 4.120 0.001 0.000 0.251 69 V C 1.542 177.625 176.094 -0.017 0.000 1.063 69 V CA 2.319 64.610 62.300 -0.016 0.000 1.055 69 V CB -0.460 31.141 31.823 -0.370 0.000 0.657 69 V HN 0.506 nan 8.190 nan 0.000 0.455 70 N N 0.307 118.980 118.700 -0.045 0.000 2.018 70 N HA -0.185 4.555 4.740 0.001 0.000 0.196 70 N C 1.985 177.523 175.510 0.048 0.000 1.043 70 N CA 2.029 55.089 53.050 0.016 0.000 0.856 70 N CB -0.368 38.126 38.487 0.011 0.000 1.042 70 N HN 0.564 nan 8.380 nan 0.000 0.423 71 S N 0.541 116.263 115.700 0.036 0.000 2.370 71 S HA -0.185 4.285 4.470 0.001 0.000 0.226 71 S C 1.731 176.419 174.600 0.147 0.000 1.033 71 S CA 0.884 59.107 58.200 0.039 0.000 1.011 71 S CB -0.654 62.532 63.200 -0.023 0.000 0.852 71 S HN 0.450 nan 8.310 nan 0.000 0.457 72 Y N 2.018 122.335 120.300 0.030 0.000 2.128 72 Y HA -0.214 4.337 4.550 0.001 0.000 0.284 72 Y C 2.047 177.965 175.900 0.031 0.000 1.154 72 Y CA 1.190 59.310 58.100 0.033 0.000 1.149 72 Y CB -0.250 38.226 38.460 0.027 0.000 0.976 72 Y HN 0.140 nan 8.280 nan 0.000 0.505 73 L N -0.764 120.370 121.223 -0.149 0.000 1.989 73 L HA -0.289 4.051 4.340 0.001 0.000 0.211 73 L C 2.426 179.266 176.870 -0.051 0.000 1.071 73 L CA 1.715 56.406 54.840 -0.249 0.000 0.749 73 L CB -0.999 40.974 42.059 -0.143 0.000 0.890 73 L HN 0.323 nan 8.230 nan 0.000 0.431 74 Y N 1.015 121.235 120.300 -0.133 0.000 2.139 74 Y HA -0.297 4.253 4.550 0.001 0.000 0.282 74 Y C 2.232 178.045 175.900 -0.145 0.000 1.179 74 Y CA 1.373 59.297 58.100 -0.293 0.000 1.161 74 Y CB -0.957 37.270 38.460 -0.387 0.000 0.970 74 Y HN 0.135 nan 8.280 nan 0.000 0.511 75 G N -0.399 108.539 108.800 0.230 0.000 2.679 75 G HA2 -0.350 3.610 3.960 0.001 0.000 0.217 75 G HA3 -0.350 3.610 3.960 0.001 0.000 0.217 75 G C 1.882 176.866 174.900 0.140 0.000 1.267 75 G CA 1.800 47.025 45.100 0.210 0.000 0.799 75 G HN 0.631 nan 8.290 nan 0.000 0.606 76 A N -0.161 122.700 122.820 0.067 0.000 2.019 76 A HA 0.189 4.509 4.320 0.001 0.000 0.219 76 A C 1.665 179.266 177.584 0.028 0.000 1.164 76 A CA 0.821 52.885 52.037 0.044 0.000 0.644 76 A CB -0.288 18.671 19.000 -0.069 0.000 0.805 76 A HN 0.369 nan 8.150 nan 0.000 0.449 77 L N -0.415 120.803 121.223 -0.009 0.000 2.657 77 L HA 0.293 4.634 4.340 0.001 0.000 0.239 77 L C -0.154 176.729 176.870 0.021 0.000 1.215 77 L CA -0.109 54.727 54.840 -0.008 0.000 1.161 77 L CB 0.235 42.265 42.059 -0.048 0.000 1.436 77 L HN 0.101 nan 8.230 nan 0.000 0.414 78 K N 0.108 120.515 120.400 0.013 0.000 2.826 78 K HA 0.062 4.383 4.320 0.001 0.000 0.206 78 K C -0.095 176.509 176.600 0.007 0.000 1.116 78 K CA -0.337 55.947 56.287 -0.005 0.000 1.045 78 K CB 0.406 32.918 32.500 0.019 0.000 0.758 78 K HN 0.290 nan 8.250 nan 0.000 0.465 79 D N 1.611 122.022 120.400 0.018 0.000 2.552 79 D HA -0.124 4.516 4.640 0.001 0.000 0.274 79 D C 0.778 177.055 176.300 -0.038 0.000 1.406 79 D CA 0.107 54.135 54.000 0.046 0.000 1.311 79 D CB 0.183 41.061 40.800 0.129 0.000 1.146 79 D HN 0.068 nan 8.370 nan 0.000 0.541 80 I N 1.463 122.030 120.570 -0.005 0.000 2.502 80 I HA -0.251 3.920 4.170 0.001 0.000 0.258 80 I C 1.139 177.270 176.117 0.022 0.000 1.172 80 I CA 0.609 61.904 61.300 -0.010 0.000 1.430 80 I CB -0.440 37.577 38.000 0.029 0.000 1.086 80 I HN 0.213 nan 8.210 nan 0.000 0.440 81 R N 1.526 122.070 120.500 0.074 0.000 3.924 81 R HA 0.137 4.478 4.340 0.001 0.000 0.279 81 R C 0.372 176.701 176.300 0.050 0.000 0.562 81 R CA 0.809 57.000 56.100 0.152 0.000 1.007 81 R CB -1.250 29.328 30.300 0.463 0.000 0.920 81 R HN 0.410 nan 8.270 nan 0.000 0.332 82 G N 2.614 111.348 108.800 -0.110 0.000 2.374 82 G HA2 0.115 4.075 3.960 0.001 0.000 0.298 82 G HA3 0.115 4.075 3.960 0.001 0.000 0.298 82 G C -1.149 173.594 174.900 -0.261 0.000 2.674 82 G CA -0.981 43.742 45.100 -0.627 0.000 0.775 82 G HN 0.208 nan 8.290 nan 0.000 0.437 83 K N 2.019 122.361 120.400 -0.095 0.000 2.257 83 K HA 0.337 4.658 4.320 0.001 0.000 0.270 83 K C 0.752 177.504 176.600 0.253 0.000 1.098 83 K CA -0.496 55.851 56.287 0.099 0.000 0.943 83 K CB 1.268 33.814 32.500 0.077 0.000 1.316 83 K HN 0.459 nan 8.250 nan 0.000 0.447 84 L N 4.819 126.227 121.223 0.309 0.000 2.652 84 L HA -0.053 4.287 4.340 0.001 0.000 0.284 84 L C 0.479 177.433 176.870 0.141 0.000 1.204 84 L CA 0.126 55.139 54.840 0.289 0.000 1.105 84 L CB -0.083 42.151 42.059 0.291 0.000 1.393 84 L HN 0.727 nan 8.230 nan 0.000 0.452 85 D N 2.999 123.461 120.400 0.103 0.000 2.490 85 D HA -0.021 4.619 4.640 0.001 0.000 0.255 85 D C 0.314 176.614 176.300 0.000 0.000 1.248 85 D CA 0.256 54.283 54.000 0.046 0.000 0.887 85 D CB 0.464 41.286 40.800 0.037 0.000 0.978 85 D HN 0.509 nan 8.370 nan 0.000 0.491 86 K N -1.007 119.393 120.400 -0.000 0.000 1.833 86 K HA 0.185 4.505 4.320 0.001 0.000 0.253 86 K C -0.986 175.622 176.600 0.013 0.000 0.656 86 K CA -0.742 55.529 56.287 -0.026 0.000 0.463 86 K CB 0.824 33.262 32.500 -0.103 0.000 1.873 86 K HN -0.151 nan 8.250 nan 0.000 0.599 87 D N -1.329 119.073 120.400 0.004 0.000 2.712 87 D HA 0.481 5.122 4.640 0.001 0.000 0.252 87 D C -1.480 174.909 176.300 0.149 0.000 1.123 87 D CA 0.057 54.101 54.000 0.072 0.000 1.109 87 D CB 1.361 42.193 40.800 0.053 0.000 1.313 87 D HN 0.285 nan 8.370 nan 0.000 0.629 88 W N 0.927 122.202 121.300 -0.042 0.000 3.493 88 W HA 0.259 4.919 4.660 0.001 0.000 0.284 88 W C -1.393 175.090 176.519 -0.059 0.000 1.152 88 W CA -0.597 56.708 57.345 -0.066 0.000 1.272 88 W CB -0.233 29.186 29.460 -0.068 0.000 0.871 88 W HN 0.096 nan 8.180 nan 0.000 0.328 89 S N 1.146 116.984 115.700 0.231 0.000 2.837 89 S HA 0.850 5.321 4.470 0.001 0.000 0.314 89 S C -0.556 174.054 174.600 0.017 0.000 1.098 89 S CA -0.598 57.636 58.200 0.056 0.000 0.903 89 S CB 2.205 65.417 63.200 0.020 0.000 1.310 89 S HN 0.398 nan 8.310 nan 0.000 0.581 90 S N -0.437 115.226 115.700 -0.062 0.000 2.551 90 S HA 0.269 4.739 4.470 0.001 0.000 0.333 90 S C -1.031 173.517 174.600 -0.088 0.000 0.664 90 S CA -0.566 57.543 58.200 -0.150 0.000 0.708 90 S CB -1.169 61.967 63.200 -0.107 0.000 1.040 90 S HN 0.845 nan 8.310 nan 0.000 0.544 91 F N 2.500 122.372 119.950 -0.130 0.000 2.840 91 F HA -0.196 4.331 4.527 0.001 0.000 0.310 91 F C 1.619 177.290 175.800 -0.215 0.000 0.688 91 F CA 1.328 59.194 58.000 -0.223 0.000 1.286 91 F CB -1.395 37.250 39.000 -0.592 0.000 1.612 91 F HN 1.543 nan 8.300 nan 0.000 0.335 92 G N -0.590 108.196 108.800 -0.023 0.000 2.349 92 G HA2 -0.288 3.672 3.960 0.001 0.000 0.213 92 G HA3 -0.288 3.672 3.960 0.001 0.000 0.213 92 G C 0.057 174.943 174.900 -0.022 0.000 1.044 92 G CA -0.299 44.796 45.100 -0.009 0.000 0.633 92 G HN 0.246 nan 8.290 nan 0.000 0.506 93 I N 3.519 124.054 120.570 -0.058 0.000 2.662 93 I HA 0.195 4.365 4.170 0.001 0.000 0.285 93 I C 0.396 176.498 176.117 -0.025 0.000 1.161 93 I CA -0.434 60.848 61.300 -0.029 0.000 1.415 93 I CB 0.297 38.285 38.000 -0.021 0.000 1.385 93 I HN 0.213 nan 8.210 nan 0.000 0.552 94 N N 7.457 126.144 118.700 -0.021 0.000 2.493 94 N HA 0.439 5.180 4.740 0.001 0.000 0.275 94 N C 0.620 176.088 175.510 -0.070 0.000 1.186 94 N CA -0.298 52.736 53.050 -0.026 0.000 0.978 94 N CB 1.867 40.355 38.487 0.002 0.000 1.184 94 N HN 0.478 nan 8.380 nan 0.000 0.487 95 I N -1.425 119.090 120.570 -0.091 0.000 4.779 95 I HA 0.308 4.478 4.170 0.001 0.000 0.339 95 I C 0.657 176.770 176.117 -0.007 0.000 1.293 95 I CA -0.124 61.071 61.300 -0.174 0.000 1.324 95 I CB 0.933 38.553 38.000 -0.633 0.000 1.424 95 I HN 0.600 nan 8.210 nan 0.000 0.489 96 G N 1.205 110.057 108.800 0.086 0.000 2.347 96 G HA2 0.301 4.262 3.960 0.001 0.000 0.303 96 G HA3 0.301 4.262 3.960 0.001 0.000 0.303 96 G C -1.781 173.208 174.900 0.149 0.000 1.481 96 G CA -0.693 44.493 45.100 0.143 0.000 0.914 96 G HN -0.103 nan 8.290 nan 0.000 0.638 97 K N -0.469 120.003 120.400 0.120 0.000 2.246 97 K HA 0.847 5.168 4.320 0.001 0.000 0.239 97 K C 0.721 177.377 176.600 0.095 0.000 1.089 97 K CA -0.047 56.298 56.287 0.097 0.000 0.892 97 K CB 1.697 34.238 32.500 0.068 0.000 1.334 97 K HN 1.183 nan 8.250 nan 0.000 0.507 98 A N 0.308 123.170 122.820 0.069 0.000 2.565 98 A HA 0.338 4.659 4.320 0.001 0.000 0.237 98 A C 1.127 178.751 177.584 0.067 0.000 1.053 98 A CA 1.292 53.365 52.037 0.060 0.000 0.755 98 A CB -1.321 17.704 19.000 0.041 0.000 0.980 98 A HN 0.890 nan 8.150 nan 0.000 0.506 99 G N 1.582 110.425 108.800 0.072 0.000 2.674 99 G HA2 -0.312 3.649 3.960 0.001 0.000 0.236 99 G HA3 -0.312 3.649 3.960 0.001 0.000 0.236 99 G C 0.404 175.357 174.900 0.088 0.000 1.178 99 G CA 0.612 45.755 45.100 0.072 0.000 0.721 99 G HN 1.080 nan 8.290 nan 0.000 0.515 100 D N 1.808 122.264 120.400 0.093 0.000 3.041 100 D HA 0.111 4.752 4.640 0.001 0.000 0.207 100 D C 0.515 176.890 176.300 0.125 0.000 1.077 100 D CA 1.619 55.682 54.000 0.105 0.000 0.782 100 D CB 0.356 41.228 40.800 0.121 0.000 1.169 100 D HN 0.267 nan 8.370 nan 0.000 0.517 101 T N 2.674 117.292 114.554 0.106 0.000 2.902 101 T HA 0.693 5.043 4.350 0.001 0.000 0.283 101 T C 0.071 174.846 174.700 0.126 0.000 1.009 101 T CA -0.571 61.592 62.100 0.106 0.000 1.051 101 T CB 0.597 69.508 68.868 0.073 0.000 0.999 101 T HN 0.352 nan 8.240 nan 0.000 0.474 102 I N -0.401 120.261 120.570 0.154 0.000 2.908 102 I HA 0.789 4.959 4.170 0.001 0.000 0.300 102 I C -0.072 176.172 176.117 0.211 0.000 1.385 102 I CA -1.320 60.091 61.300 0.185 0.000 1.004 102 I CB 1.848 40.005 38.000 0.262 0.000 1.309 102 I HN 0.711 nan 8.210 nan 0.000 0.449 103 G N 2.404 111.264 108.800 0.100 0.000 2.601 103 G HA2 0.596 4.556 3.960 0.001 0.000 0.317 103 G HA3 0.596 4.556 3.960 0.001 0.000 0.317 103 G C 0.525 175.235 174.900 -0.317 0.000 1.246 103 G CA -0.946 44.086 45.100 -0.113 0.000 1.012 103 G HN 0.747 nan 8.290 nan 0.000 0.494 104 I N -0.984 119.050 120.570 -0.893 0.000 2.315 104 I HA -0.175 3.996 4.170 0.001 0.000 0.251 104 I C 1.399 177.081 176.117 -0.724 0.000 1.125 104 I CA 1.497 62.147 61.300 -1.084 0.000 1.392 104 I CB -0.133 37.056 38.000 -1.351 0.000 1.065 104 I HN 0.286 nan 8.210 nan 0.000 0.424 105 F N 0.007 119.765 119.950 -0.320 0.000 2.639 105 F HA 0.097 4.624 4.527 0.001 0.000 0.300 105 F C 0.904 176.608 175.800 -0.160 0.000 1.109 105 F CA -0.195 57.649 58.000 -0.260 0.000 1.335 105 F CB -0.085 38.683 39.000 -0.387 0.000 1.014 105 F HN -0.047 nan 8.300 nan 0.000 0.537 106 D N 1.389 121.784 120.400 -0.009 0.000 2.644 106 D HA 0.074 4.715 4.640 0.001 0.000 0.252 106 D C 0.206 176.473 176.300 -0.055 0.000 1.254 106 D CA 0.665 54.659 54.000 -0.010 0.000 0.884 106 D CB 0.085 40.887 40.800 0.003 0.000 1.034 106 D HN 0.245 nan 8.370 nan 0.000 0.473 107 L N -0.895 120.295 121.223 -0.055 0.000 3.025 107 L HA 0.126 4.467 4.340 0.001 0.000 0.307 107 L C -0.155 176.655 176.870 -0.099 0.000 1.303 107 L CA -0.469 54.300 54.840 -0.118 0.000 0.817 107 L CB 0.813 42.753 42.059 -0.197 0.000 1.227 107 L HN -0.221 nan 8.230 nan 0.000 0.571 108 V N -0.728 119.162 119.914 -0.041 0.000 5.851 108 V HA -0.211 3.910 4.120 0.001 0.000 0.335 108 V C 0.512 176.592 176.094 -0.023 0.000 0.546 108 V CA 0.848 63.123 62.300 -0.041 0.000 1.140 108 V CB -1.641 30.132 31.823 -0.084 0.000 1.294 108 V HN 0.644 nan 8.190 nan 0.000 0.532 109 S N 3.522 119.237 115.700 0.026 0.000 2.499 109 S HA 0.766 5.236 4.470 0.001 0.000 0.275 109 S C -0.089 174.538 174.600 0.044 0.000 1.257 109 S CA -0.400 57.830 58.200 0.050 0.000 1.050 109 S CB 0.579 63.855 63.200 0.127 0.000 0.937 109 S HN 0.529 nan 8.310 nan 0.000 0.490 110 L N 3.375 124.636 121.223 0.064 0.000 2.211 110 L HA 0.730 5.071 4.340 0.001 0.000 0.259 110 L C -0.220 176.731 176.870 0.136 0.000 1.031 110 L CA -1.144 53.773 54.840 0.128 0.000 0.877 110 L CB 1.771 43.991 42.059 0.268 0.000 1.457 110 L HN 0.548 nan 8.230 nan 0.000 0.466 111 K N -0.691 119.771 120.400 0.103 0.000 2.495 111 K HA 0.867 5.188 4.320 0.001 0.000 0.268 111 K C -1.227 175.338 176.600 -0.058 0.000 1.008 111 K CA -0.052 56.244 56.287 0.015 0.000 0.882 111 K CB 2.709 35.179 32.500 -0.050 0.000 1.443 111 K HN 0.766 nan 8.250 nan 0.000 0.447 112 A N 1.117 123.880 122.820 -0.096 0.000 4.978 112 A HA 0.376 4.697 4.320 0.001 0.000 0.137 112 A C -1.184 176.329 177.584 -0.120 0.000 0.956 112 A CA -0.778 51.167 52.037 -0.153 0.000 1.577 112 A CB -0.332 18.493 19.000 -0.292 0.000 2.444 112 A HN 0.530 nan 8.150 nan 0.000 1.089 113 L N 0.922 122.069 121.223 -0.126 0.000 2.489 113 L HA 0.083 4.424 4.340 0.001 0.000 0.285 113 L C 0.145 176.964 176.870 -0.085 0.000 1.259 113 L CA 0.090 54.871 54.840 -0.099 0.000 0.828 113 L CB -0.000 42.003 42.059 -0.093 0.000 1.094 113 L HN 0.625 nan 8.230 nan 0.000 0.524 114 D N 0.313 120.669 120.400 -0.073 0.000 2.349 114 D HA 0.086 4.727 4.640 0.001 0.000 0.214 114 D C 0.893 177.152 176.300 -0.067 0.000 1.063 114 D CA 0.215 54.174 54.000 -0.068 0.000 0.847 114 D CB 0.370 41.136 40.800 -0.057 0.000 0.933 114 D HN 0.673 nan 8.370 nan 0.000 0.513 115 G N 1.283 110.043 108.800 -0.067 0.000 2.358 115 G HA2 0.412 4.373 3.960 0.001 0.000 0.273 115 G HA3 0.412 4.373 3.960 0.001 0.000 0.273 115 G C 0.186 175.035 174.900 -0.086 0.000 1.215 115 G CA -0.164 44.899 45.100 -0.062 0.000 0.910 115 G HN 0.051 nan 8.290 nan 0.000 0.467 116 V N 1.599 121.464 119.914 -0.082 0.000 2.925 116 V HA 0.663 4.783 4.120 0.001 0.000 0.311 116 V C 0.541 176.598 176.094 -0.063 0.000 1.104 116 V CA -1.012 61.221 62.300 -0.111 0.000 0.954 116 V CB 1.428 33.169 31.823 -0.138 0.000 1.022 116 V HN 0.595 nan 8.190 nan 0.000 0.427 117 L N 1.046 122.260 121.223 -0.014 0.000 2.255 117 L HA 0.523 4.863 4.340 0.001 0.000 0.196 117 L C -1.234 175.570 176.870 -0.111 0.000 1.202 117 L CA -0.313 54.511 54.840 -0.027 0.000 0.819 117 L CB -1.729 40.336 42.059 0.009 0.000 1.006 117 L HN 0.468 nan 8.230 nan 0.000 0.480 118 P HA 0.197 nan 4.420 nan 0.000 0.277 118 P C -1.630 175.540 177.300 -0.216 0.000 1.271 118 P CA -0.292 62.648 63.100 -0.266 0.000 0.795 118 P CB 0.387 31.882 31.700 -0.341 0.000 1.101 119 D N -1.102 119.333 120.400 0.057 0.000 2.787 119 D HA 0.416 5.056 4.640 0.001 0.000 0.246 119 D C 0.718 177.181 176.300 0.271 0.000 1.150 119 D CA -0.439 53.653 54.000 0.152 0.000 0.864 119 D CB 1.597 42.438 40.800 0.068 0.000 1.481 119 D HN 0.577 nan 8.370 nan 0.000 0.509 120 G N 1.568 110.535 108.800 0.278 0.000 2.665 120 G HA2 -0.316 3.644 3.960 0.001 0.000 0.326 120 G HA3 -0.316 3.644 3.960 0.001 0.000 0.326 120 G C -0.014 174.908 174.900 0.037 0.000 1.231 120 G CA 0.480 45.662 45.100 0.137 0.000 0.992 120 G HN 0.730 nan 8.290 nan 0.000 0.549 121 V N 1.527 121.443 119.914 0.004 0.000 2.352 121 V HA 0.469 4.589 4.120 0.001 0.000 0.253 121 V C 1.129 177.208 176.094 -0.025 0.000 1.083 121 V CA 1.113 63.378 62.300 -0.058 0.000 0.993 121 V CB 0.970 32.771 31.823 -0.037 0.000 1.111 121 V HN 0.772 nan 8.190 nan 0.000 0.490 122 S N 4.269 119.914 115.700 -0.092 0.000 3.324 122 S HA 0.126 4.597 4.470 0.001 0.000 0.229 122 S C 0.066 174.648 174.600 -0.029 0.000 1.417 122 S CA -0.269 57.937 58.200 0.010 0.000 1.211 122 S CB -1.011 62.261 63.200 0.120 0.000 1.157 122 S HN 0.900 nan 8.310 nan 0.000 0.491 123 D N 0.504 120.883 120.400 -0.034 0.000 4.303 123 D HA -0.134 4.506 4.640 0.001 0.000 0.230 123 D C 0.588 176.838 176.300 -0.084 0.000 1.172 123 D CA 0.660 54.636 54.000 -0.040 0.000 1.001 123 D CB -0.890 39.903 40.800 -0.012 0.000 0.641 123 D HN 0.496 nan 8.370 nan 0.000 0.296 124 A N 2.413 125.185 122.820 -0.080 0.000 2.272 124 A HA -0.121 4.200 4.320 0.001 0.000 0.213 124 A C 2.158 179.675 177.584 -0.112 0.000 1.183 124 A CA 1.838 53.817 52.037 -0.097 0.000 0.719 124 A CB -0.308 18.650 19.000 -0.071 0.000 0.771 124 A HN 0.804 nan 8.150 nan 0.000 0.484 125 S N -0.057 115.573 115.700 -0.117 0.000 2.393 125 S HA -0.207 4.264 4.470 0.001 0.000 0.234 125 S C 1.239 175.726 174.600 -0.188 0.000 1.064 125 S CA 0.852 58.969 58.200 -0.139 0.000 1.088 125 S CB -0.455 62.657 63.200 -0.147 0.000 0.939 125 S HN 0.501 nan 8.310 nan 0.000 0.448 126 R N 2.507 122.855 120.500 -0.254 0.000 2.370 126 R HA 0.311 4.652 4.340 0.001 0.000 0.309 126 R C 0.536 176.747 176.300 -0.148 0.000 1.059 126 R CA 0.239 56.170 56.100 -0.282 0.000 0.981 126 R CB 0.336 30.419 30.300 -0.362 0.000 0.972 126 R HN 0.498 nan 8.270 nan 0.000 0.437 127 T N 0.127 114.623 114.554 -0.097 0.000 2.771 127 T HA -0.004 4.347 4.350 0.001 0.000 0.290 127 T C 1.175 175.881 174.700 0.010 0.000 1.005 127 T CA -0.144 61.935 62.100 -0.035 0.000 0.944 127 T CB 0.765 69.624 68.868 -0.014 0.000 1.147 127 T HN 0.526 nan 8.240 nan 0.000 0.534 128 S N 0.691 116.413 115.700 0.037 0.000 2.786 128 S HA 0.272 4.743 4.470 0.001 0.000 0.223 128 S C 0.777 175.460 174.600 0.138 0.000 0.956 128 S CA -0.042 58.204 58.200 0.077 0.000 0.961 128 S CB -1.275 61.965 63.200 0.067 0.000 0.784 128 S HN 0.805 nan 8.310 nan 0.000 0.519 129 A N 1.575 124.493 122.820 0.163 0.000 2.752 129 A HA 0.300 4.621 4.320 0.001 0.000 0.292 129 A C 0.677 178.516 177.584 0.425 0.000 1.597 129 A CA 0.053 52.265 52.037 0.293 0.000 1.241 129 A CB -0.334 18.828 19.000 0.269 0.000 1.061 129 A HN 0.633 nan 8.150 nan 0.000 0.576 130 D N 0.629 121.240 120.400 0.351 0.000 2.640 130 D HA -0.050 4.590 4.640 0.001 0.000 0.120 130 D C 0.692 177.138 176.300 0.243 0.000 1.354 130 D CA 0.257 54.407 54.000 0.251 0.000 1.528 130 D CB -0.484 40.439 40.800 0.205 0.000 1.963 130 D HN 0.266 nan 8.370 nan 0.000 0.191 131 D N -0.368 120.175 120.400 0.239 0.000 2.408 131 D HA -0.071 4.570 4.640 0.001 0.000 0.248 131 D C 0.936 177.459 176.300 0.372 0.000 1.122 131 D CA 0.854 55.010 54.000 0.259 0.000 0.964 131 D CB 0.183 41.117 40.800 0.224 0.000 0.884 131 D HN 0.021 nan 8.370 nan 0.000 0.524 132 K N -0.638 119.988 120.400 0.376 0.000 2.306 132 K HA 0.105 4.425 4.320 0.001 0.000 0.200 132 K C 1.524 178.430 176.600 0.511 0.000 1.083 132 K CA 0.563 57.083 56.287 0.389 0.000 0.959 132 K CB 0.088 32.806 32.500 0.364 0.000 0.994 132 K HN 0.435 nan 8.250 nan 0.000 0.492 133 W N -1.025 120.442 121.300 0.279 0.000 3.826 133 W HA 0.190 4.850 4.660 0.001 0.000 0.176 133 W C 1.011 177.702 176.519 0.288 0.000 1.041 133 W CA -0.268 57.240 57.345 0.271 0.000 1.499 133 W CB -0.575 28.986 29.460 0.168 0.000 0.617 133 W HN -0.246 nan 8.180 nan 0.000 0.918 134 L N 2.751 123.429 121.223 -0.907 0.000 2.042 134 L HA -0.070 4.271 4.340 0.001 0.000 0.210 134 L C -0.434 176.288 176.870 -0.248 0.000 1.076 134 L CA 2.411 56.773 54.840 -0.796 0.000 0.749 134 L CB -2.131 39.603 42.059 -0.542 0.000 0.893 134 L HN -0.152 nan 8.230 nan 0.000 0.432 135 P HA -0.192 nan 4.420 nan 0.000 0.215 135 P C 2.093 179.284 177.300 -0.182 0.000 1.153 135 P CA 1.203 64.075 63.100 -0.380 0.000 0.853 135 P CB -0.032 31.287 31.700 -0.636 0.000 0.788 136 L N -2.040 119.242 121.223 0.099 0.000 1.989 136 L HA -0.258 4.082 4.340 0.001 0.000 0.211 136 L C 2.496 179.536 176.870 0.283 0.000 1.071 136 L CA 1.798 56.859 54.840 0.368 0.000 0.749 136 L CB -0.919 41.501 42.059 0.602 0.000 0.890 136 L HN -0.090 nan 8.230 nan 0.000 0.431 137 Y N 0.439 120.815 120.300 0.128 0.000 2.014 137 Y HA -0.375 4.176 4.550 0.001 0.000 0.272 137 Y C 2.416 178.395 175.900 0.132 0.000 1.164 137 Y CA 2.399 60.561 58.100 0.103 0.000 1.114 137 Y CB -0.598 37.865 38.460 0.005 0.000 0.961 137 Y HN 0.133 nan 8.280 nan 0.000 0.489 138 L N -0.749 120.616 121.223 0.237 0.000 2.051 138 L HA -0.317 4.024 4.340 0.001 0.000 0.214 138 L C 2.418 179.487 176.870 0.331 0.000 1.076 138 L CA 1.636 56.632 54.840 0.259 0.000 0.758 138 L CB -0.691 41.424 42.059 0.094 0.000 0.890 138 L HN 0.326 nan 8.230 nan 0.000 0.433 139 L N -1.054 120.301 121.223 0.219 0.000 2.044 139 L HA -0.061 4.280 4.340 0.001 0.000 0.205 139 L C 2.725 179.800 176.870 0.341 0.000 1.075 139 L CA 1.301 56.298 54.840 0.261 0.000 0.747 139 L CB -1.236 40.912 42.059 0.148 0.000 0.903 139 L HN 0.261 nan 8.230 nan 0.000 0.435 140 G N 0.323 109.286 108.800 0.272 0.000 2.507 140 G HA2 -0.278 3.683 3.960 0.001 0.000 0.221 140 G HA3 -0.278 3.683 3.960 0.001 0.000 0.221 140 G C 1.647 176.673 174.900 0.209 0.000 1.119 140 G CA 0.950 46.215 45.100 0.275 0.000 0.751 140 G HN 0.250 nan 8.290 nan 0.000 0.574 141 L N -1.099 120.204 121.223 0.132 0.000 2.131 141 L HA -0.069 4.272 4.340 0.001 0.000 0.210 141 L C 2.486 179.607 176.870 0.419 0.000 1.092 141 L CA 1.176 56.077 54.840 0.102 0.000 0.759 141 L CB -0.423 41.557 42.059 -0.131 0.000 0.903 141 L HN 0.423 nan 8.230 nan 0.000 0.435 142 Y N 0.777 121.334 120.300 0.429 0.000 2.151 142 Y HA -0.384 4.167 4.550 0.001 0.000 0.284 142 Y C 2.912 178.979 175.900 0.277 0.000 1.166 142 Y CA 1.748 60.110 58.100 0.436 0.000 1.163 142 Y CB -0.025 38.666 38.460 0.386 0.000 0.974 142 Y HN 0.041 nan 8.280 nan 0.000 0.511 143 R N -0.026 120.492 120.500 0.031 0.000 2.070 143 R HA -0.167 4.173 4.340 0.001 0.000 0.233 143 R C 1.964 178.273 176.300 0.016 0.000 1.137 143 R CA 2.238 58.284 56.100 -0.090 0.000 0.945 143 R CB -0.587 29.732 30.300 0.031 0.000 0.845 143 R HN 0.341 nan 8.270 nan 0.000 0.430 144 V N 0.462 120.468 119.914 0.154 0.000 2.594 144 V HA -0.135 3.986 4.120 0.001 0.000 0.253 144 V C 2.340 178.543 176.094 0.182 0.000 1.069 144 V CA 1.808 64.233 62.300 0.207 0.000 1.082 144 V CB -1.025 30.973 31.823 0.291 0.000 0.680 144 V HN 0.652 nan 8.190 nan 0.000 0.469 145 G N 0.053 108.961 108.800 0.180 0.000 2.418 145 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 145 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 145 G C 1.767 176.673 174.900 0.010 0.000 1.158 145 G CA 0.496 45.633 45.100 0.061 0.000 0.771 145 G HN 0.436 nan 8.290 nan 0.000 0.545 146 R N -0.328 120.165 120.500 -0.011 0.000 2.189 146 R HA 0.041 4.382 4.340 0.001 0.000 0.218 146 R C 1.458 177.761 176.300 0.005 0.000 1.074 146 R CA 0.418 56.504 56.100 -0.023 0.000 0.991 146 R CB -0.336 29.904 30.300 -0.100 0.000 0.883 146 R HN 0.300 nan 8.270 nan 0.000 0.457 147 T N -0.442 114.131 114.554 0.032 0.000 2.701 147 T HA -0.008 4.342 4.350 0.001 0.000 0.303 147 T C 0.912 175.672 174.700 0.101 0.000 1.030 147 T CA 0.025 62.160 62.100 0.057 0.000 1.010 147 T CB 1.177 70.098 68.868 0.088 0.000 1.007 147 T HN 0.037 nan 8.240 nan 0.000 0.532 148 Q N -0.189 119.660 119.800 0.082 0.000 2.586 148 Q HA 0.289 4.630 4.340 0.001 0.000 0.243 148 Q C 0.167 176.262 176.000 0.159 0.000 0.846 148 Q CA 0.650 56.523 55.803 0.117 0.000 0.959 148 Q CB 0.472 29.235 28.738 0.042 0.000 1.227 148 Q HN 0.600 nan 8.270 nan 0.000 0.611 149 M N 0.310 119.754 119.600 -0.260 0.000 2.849 149 M HA 0.358 4.839 4.480 0.001 0.000 0.299 149 M C -1.906 173.251 176.300 -1.905 0.000 1.223 149 M CA -2.074 52.856 55.300 -0.617 0.000 0.856 149 M CB -0.442 31.995 32.600 -0.272 0.000 1.680 149 M HN -0.287 nan 8.290 nan 0.000 0.506 150 P HA -0.163 nan 4.420 nan 0.000 0.233 150 P C 0.862 177.876 177.300 -0.477 0.000 1.157 150 P CA 1.243 63.909 63.100 -0.723 0.000 0.764 150 P CB -0.222 31.396 31.700 -0.137 0.000 0.798 151 E N -0.903 118.953 120.200 -0.575 0.000 2.274 151 E HA -0.183 4.167 4.350 0.001 0.000 0.194 151 E C 1.312 177.827 176.600 -0.141 0.000 0.996 151 E CA 0.592 56.834 56.400 -0.263 0.000 0.840 151 E CB -0.185 29.393 29.700 -0.203 0.000 0.772 151 E HN 0.316 nan 8.360 nan 0.000 0.491 152 Y N -0.157 120.168 120.300 0.042 0.000 2.070 152 Y HA -0.086 4.465 4.550 0.001 0.000 0.280 152 Y C 2.164 178.111 175.900 0.078 0.000 1.148 152 Y CA 0.925 59.062 58.100 0.061 0.000 1.125 152 Y CB -1.009 37.482 38.460 0.051 0.000 0.975 152 Y HN -0.137 nan 8.280 nan 0.000 0.492 153 R N 0.563 121.357 120.500 0.491 0.000 2.316 153 R HA -0.006 4.335 4.340 0.001 0.000 0.202 153 R C 1.950 178.346 176.300 0.159 0.000 1.029 153 R CA 0.875 57.145 56.100 0.283 0.000 1.018 153 R CB -0.276 30.186 30.300 0.271 0.000 0.888 153 R HN 0.440 nan 8.270 nan 0.000 0.471 154 K N 0.207 120.676 120.400 0.115 0.000 2.044 154 K HA -0.007 4.314 4.320 0.001 0.000 0.204 154 K C 1.610 178.278 176.600 0.112 0.000 1.045 154 K CA 1.299 57.632 56.287 0.077 0.000 0.951 154 K CB 0.046 32.560 32.500 0.023 0.000 0.738 154 K HN -0.201 nan 8.250 nan 0.000 0.443 155 K N 0.447 120.921 120.400 0.124 0.000 2.103 155 K HA -0.058 4.263 4.320 0.001 0.000 0.207 155 K C 1.952 178.685 176.600 0.222 0.000 1.048 155 K CA 1.356 57.746 56.287 0.173 0.000 0.930 155 K CB -0.232 32.358 32.500 0.150 0.000 0.716 155 K HN 0.190 nan 8.250 nan 0.000 0.444 156 L N -0.234 121.104 121.223 0.192 0.000 2.022 156 L HA -0.084 4.256 4.340 0.001 0.000 0.204 156 L C 2.347 179.301 176.870 0.141 0.000 1.076 156 L CA 1.167 56.111 54.840 0.173 0.000 0.749 156 L CB -0.256 41.921 42.059 0.196 0.000 0.903 156 L HN 0.296 nan 8.230 nan 0.000 0.439 157 M N -0.248 119.425 119.600 0.121 0.000 2.146 157 M HA -0.321 4.159 4.480 0.001 0.000 0.256 157 M C 1.458 177.807 176.300 0.081 0.000 1.075 157 M CA 2.282 57.633 55.300 0.085 0.000 1.082 157 M CB -0.308 32.330 32.600 0.064 0.000 1.355 157 M HN 0.328 nan 8.290 nan 0.000 0.402 158 D N -0.532 119.928 120.400 0.101 0.000 2.137 158 D HA 0.003 4.643 4.640 0.001 0.000 0.202 158 D C 1.691 178.003 176.300 0.021 0.000 0.970 158 D CA 1.468 55.527 54.000 0.099 0.000 0.837 158 D CB -0.642 40.257 40.800 0.164 0.000 0.981 158 D HN 0.537 nan 8.370 nan 0.000 0.475 159 G N 0.689 109.495 108.800 0.009 0.000 3.186 159 G HA2 0.137 4.097 3.960 0.001 0.000 0.214 159 G HA3 0.137 4.097 3.960 0.001 0.000 0.214 159 G C 1.181 175.995 174.900 -0.143 0.000 1.222 159 G CA 0.324 45.215 45.100 -0.348 0.000 0.921 159 G HN 0.286 nan 8.290 nan 0.000 0.504 160 L N -2.775 118.450 121.223 0.003 0.000 2.902 160 L HA 0.313 4.654 4.340 0.001 0.000 0.254 160 L C 1.932 178.852 176.870 0.084 0.000 1.115 160 L CA 1.247 56.165 54.840 0.130 0.000 0.947 160 L CB -0.272 41.921 42.059 0.224 0.000 1.369 160 L HN -0.038 nan 8.230 nan 0.000 0.538 161 T N -3.885 110.689 114.554 0.033 0.000 3.148 161 T HA 0.087 4.437 4.350 0.001 0.000 0.253 161 T C 1.427 176.131 174.700 0.006 0.000 1.134 161 T CA 0.652 62.766 62.100 0.023 0.000 1.051 161 T CB -0.782 68.100 68.868 0.023 0.000 0.959 161 T HN 0.427 nan 8.240 nan 0.000 0.525 162 N N 0.790 119.475 118.700 -0.025 0.000 2.395 162 N HA -0.012 4.729 4.740 0.001 0.000 0.175 162 N C 1.612 177.150 175.510 0.047 0.000 1.029 162 N CA 0.680 53.706 53.050 -0.040 0.000 0.897 162 N CB 0.220 38.568 38.487 -0.230 0.000 0.991 162 N HN 0.449 nan 8.380 nan 0.000 0.441 163 Q N 0.137 120.005 119.800 0.112 0.000 2.165 163 Q HA 0.122 4.462 4.340 0.001 0.000 0.197 163 Q C 2.197 178.220 176.000 0.038 0.000 0.952 163 Q CA 0.475 56.389 55.803 0.185 0.000 0.848 163 Q CB -0.683 28.297 28.738 0.403 0.000 0.931 163 Q HN 0.240 nan 8.270 nan 0.000 0.470 164 C N 1.645 120.946 119.300 0.002 0.000 2.396 164 C HA -0.177 4.283 4.460 0.001 0.000 0.288 164 C C 1.320 176.290 174.990 -0.033 0.000 1.253 164 C CA 0.356 59.349 59.018 -0.041 0.000 1.834 164 C CB -1.097 26.633 27.740 -0.017 0.000 2.035 164 C HN 0.344 nan 8.230 nan 0.000 0.514 165 K N 0.482 120.879 120.400 -0.004 0.000 2.412 165 K HA 0.082 4.403 4.320 0.001 0.000 0.284 165 K C 0.826 177.422 176.600 -0.006 0.000 1.046 165 K CA 0.198 56.484 56.287 -0.002 0.000 0.999 165 K CB 0.213 32.719 32.500 0.011 0.000 0.941 165 K HN 0.133 nan 8.250 nan 0.000 0.474 166 M N 1.921 121.512 119.600 -0.016 0.000 2.896 166 M HA -0.282 4.199 4.480 0.001 0.000 0.178 166 M C 0.142 176.418 176.300 -0.039 0.000 0.649 166 M CA 1.521 56.812 55.300 -0.016 0.000 0.680 166 M CB -1.947 30.655 32.600 0.004 0.000 2.457 166 M HN 0.757 nan 8.290 nan 0.000 0.277 167 I N -2.265 118.260 120.570 -0.075 0.000 3.789 167 I HA 0.251 4.421 4.170 0.001 0.000 0.263 167 I C 0.013 175.986 176.117 -0.240 0.000 1.013 167 I CA 0.016 61.219 61.300 -0.162 0.000 2.054 167 I CB 0.445 38.351 38.000 -0.156 0.000 1.612 167 I HN 0.220 nan 8.210 nan 0.000 0.449 168 N N 2.722 121.276 118.700 -0.243 0.000 3.066 168 N HA -0.071 4.669 4.740 0.001 0.000 0.268 168 N C -0.780 174.610 175.510 -0.200 0.000 1.123 168 N CA 0.650 53.600 53.050 -0.167 0.000 0.662 168 N CB -0.439 37.982 38.487 -0.109 0.000 1.073 168 N HN 0.670 nan 8.380 nan 0.000 0.566 169 E N 0.204 120.280 120.200 -0.207 0.000 2.310 169 E HA 0.131 4.481 4.350 0.001 0.000 0.264 169 E C -1.603 174.951 176.600 -0.077 0.000 1.309 169 E CA -0.422 55.899 56.400 -0.131 0.000 0.900 169 E CB 0.653 30.267 29.700 -0.144 0.000 1.496 169 E HN 0.208 nan 8.360 nan 0.000 0.433 170 Q N 1.815 121.615 119.800 0.000 0.000 2.466 170 Q HA 0.428 4.769 4.340 0.001 0.000 0.242 170 Q C -1.002 175.131 176.000 0.221 0.000 1.046 170 Q CA -0.306 55.556 55.803 0.099 0.000 0.841 170 Q CB 0.299 29.083 28.738 0.077 0.000 1.193 170 Q HN 0.529 nan 8.270 nan 0.000 0.508 171 F N 0.885 120.839 119.950 0.007 0.000 2.183 171 F HA -0.354 4.174 4.527 0.001 0.000 0.318 171 F C 0.238 176.028 175.800 -0.016 0.000 0.757 171 F CA 1.412 59.439 58.000 0.046 0.000 0.912 171 F CB -0.281 38.753 39.000 0.056 0.000 4.135 171 F HN 0.617 nan 8.300 nan 0.000 0.137 172 E N -0.370 119.131 120.200 -1.165 0.000 2.763 172 E HA 0.190 4.541 4.350 0.001 0.000 0.282 172 E C -2.448 173.715 176.600 -0.729 0.000 1.124 172 E CA 0.359 56.301 56.400 -0.763 0.000 2.045 172 E CB 0.040 29.405 29.700 -0.560 0.000 2.468 172 E HN 0.446 nan 8.360 nan 0.000 1.058 173 P HA 0.123 nan 4.420 nan 0.000 0.336 173 P C 0.362 177.611 177.300 -0.086 0.000 1.435 173 P CA 0.752 63.660 63.100 -0.319 0.000 0.860 173 P CB 0.747 32.344 31.700 -0.171 0.000 2.095 174 L N -3.485 117.849 121.223 0.184 0.000 1.508 174 L HA 0.247 4.588 4.340 0.001 0.000 0.102 174 L C 0.781 177.790 176.870 0.231 0.000 1.464 174 L CA -0.125 54.884 54.840 0.281 0.000 1.110 174 L CB -1.284 40.862 42.059 0.146 0.000 2.263 174 L HN 0.046 nan 8.230 nan 0.000 0.455 175 V N 4.575 124.577 119.914 0.147 0.000 2.434 175 V HA 0.173 4.294 4.120 0.001 0.000 0.281 175 V C -1.116 175.040 176.094 0.104 0.000 1.005 175 V CA -0.757 61.598 62.300 0.091 0.000 1.089 175 V CB 0.434 32.285 31.823 0.045 0.000 0.978 175 V HN 0.239 nan 8.190 nan 0.000 0.474 176 P HA -0.171 nan 4.420 nan 0.000 0.208 176 P C 0.586 177.877 177.300 -0.015 0.000 0.999 176 P CA 1.932 65.048 63.100 0.026 0.000 0.988 176 P CB 0.331 31.992 31.700 -0.064 0.000 0.745 177 E N -5.092 115.022 120.200 -0.144 0.000 2.920 177 E HA 0.393 4.744 4.350 0.001 0.000 0.103 177 E C -0.218 176.254 176.600 -0.212 0.000 1.669 177 E CA 0.153 56.426 56.400 -0.212 0.000 0.977 177 E CB 0.208 29.745 29.700 -0.272 0.000 1.816 177 E HN 0.222 nan 8.360 nan 0.000 0.671 178 G N 0.519 109.181 108.800 -0.230 0.000 2.205 178 G HA2 -0.174 3.786 3.960 0.001 0.000 0.180 178 G HA3 -0.174 3.786 3.960 0.001 0.000 0.180 178 G C -0.252 174.575 174.900 -0.122 0.000 1.004 178 G CA 0.160 45.168 45.100 -0.152 0.000 0.670 178 G HN 0.347 nan 8.290 nan 0.000 0.496 179 R N -0.642 119.762 120.500 -0.160 0.000 3.125 179 R HA -0.163 4.177 4.340 0.001 0.000 0.258 179 R C 0.466 176.659 176.300 -0.179 0.000 0.968 179 R CA 1.376 57.381 56.100 -0.157 0.000 0.656 179 R CB -1.503 28.753 30.300 -0.074 0.000 1.251 179 R HN 0.670 nan 8.270 nan 0.000 0.428 180 D N -0.990 119.249 120.400 -0.268 0.000 2.315 180 D HA 0.034 4.675 4.640 0.001 0.000 0.272 180 D C 1.132 177.256 176.300 -0.293 0.000 1.238 180 D CA 0.391 54.257 54.000 -0.224 0.000 1.160 180 D CB -0.134 40.575 40.800 -0.152 0.000 1.780 180 D HN 0.070 nan 8.370 nan 0.000 0.484 181 I N 0.949 121.280 120.570 -0.398 0.000 2.045 181 I HA -0.048 4.123 4.170 0.001 0.000 0.233 181 I C 1.927 177.856 176.117 -0.315 0.000 1.048 181 I CA 1.690 62.823 61.300 -0.279 0.000 1.313 181 I CB -0.910 37.022 38.000 -0.113 0.000 1.043 181 I HN 0.253 nan 8.210 nan 0.000 0.393 182 F N -0.883 118.785 119.950 -0.471 0.000 2.661 182 F HA 0.420 4.947 4.527 0.001 0.000 0.306 182 F C 0.799 176.104 175.800 -0.825 0.000 1.094 182 F CA -0.603 56.766 58.000 -1.051 0.000 1.254 182 F CB -1.051 37.063 39.000 -1.477 0.000 1.040 182 F HN -0.074 nan 8.300 nan 0.000 0.562 183 D N 0.870 120.770 120.400 -0.833 0.000 2.363 183 D HA -0.030 4.611 4.640 0.001 0.000 0.226 183 D C 2.089 178.291 176.300 -0.163 0.000 1.020 183 D CA 0.552 54.273 54.000 -0.464 0.000 0.892 183 D CB 0.114 40.647 40.800 -0.446 0.000 0.900 183 D HN 0.306 nan 8.370 nan 0.000 0.531 184 V N -0.440 119.388 119.914 -0.143 0.000 2.649 184 V HA -0.122 3.998 4.120 0.001 0.000 0.248 184 V C 1.812 178.033 176.094 0.212 0.000 1.054 184 V CA 0.555 62.882 62.300 0.044 0.000 1.073 184 V CB -0.594 31.275 31.823 0.076 0.000 0.699 184 V HN 0.263 nan 8.190 nan 0.000 0.463 185 W N 1.694 122.986 121.300 -0.014 0.000 2.292 185 W HA -0.175 4.485 4.660 0.001 0.000 0.304 185 W C 2.549 179.131 176.519 0.106 0.000 1.228 185 W CA 1.458 58.717 57.345 -0.143 0.000 1.241 185 W CB -1.707 27.500 29.460 -0.421 0.000 1.142 185 W HN 0.353 nan 8.180 nan 0.000 0.520 186 G N -0.166 108.921 108.800 0.478 0.000 2.469 186 G HA2 -0.344 3.616 3.960 0.001 0.000 0.219 186 G HA3 -0.344 3.616 3.960 0.001 0.000 0.219 186 G C 1.354 176.421 174.900 0.277 0.000 1.150 186 G CA 1.260 46.625 45.100 0.442 0.000 0.763 186 G HN 0.381 nan 8.290 nan 0.000 0.561 187 N N 0.299 119.127 118.700 0.213 0.000 2.571 187 N HA 0.008 4.748 4.740 0.001 0.000 0.189 187 N C 0.007 175.600 175.510 0.137 0.000 1.154 187 N CA -0.018 53.120 53.050 0.147 0.000 0.907 187 N CB 0.165 38.718 38.487 0.109 0.000 0.977 187 N HN 0.170 nan 8.380 nan 0.000 0.449 188 D N -0.099 120.405 120.400 0.173 0.000 2.411 188 D HA 0.006 4.646 4.640 0.001 0.000 0.225 188 D C 0.794 177.177 176.300 0.138 0.000 1.156 188 D CA -0.039 54.047 54.000 0.142 0.000 0.874 188 D CB 1.043 41.913 40.800 0.117 0.000 1.034 188 D HN 0.063 nan 8.370 nan 0.000 0.502 189 S N 4.169 119.928 115.700 0.098 0.000 2.389 189 S HA -0.236 4.234 4.470 0.001 0.000 0.231 189 S C 1.369 176.004 174.600 0.058 0.000 1.052 189 S CA 1.445 59.687 58.200 0.071 0.000 1.053 189 S CB 0.002 63.243 63.200 0.069 0.000 0.886 189 S HN 0.534 nan 8.310 nan 0.000 0.456 190 N N -0.669 118.079 118.700 0.080 0.000 2.416 190 N HA 0.035 4.775 4.740 0.001 0.000 0.177 190 N C 1.338 176.897 175.510 0.082 0.000 1.036 190 N CA 0.902 53.992 53.050 0.067 0.000 0.901 190 N CB -0.422 38.117 38.487 0.087 0.000 0.976 190 N HN 0.713 nan 8.380 nan 0.000 0.444 191 Y N 2.041 122.309 120.300 -0.053 0.000 2.153 191 Y HA -0.213 4.337 4.550 0.001 0.000 0.289 191 Y C 2.711 178.519 175.900 -0.153 0.000 1.119 191 Y CA 2.115 60.151 58.100 -0.107 0.000 1.116 191 Y CB -0.499 37.886 38.460 -0.126 0.000 1.004 191 Y HN 0.098 nan 8.280 nan 0.000 0.501 192 T N -1.148 113.257 114.554 -0.248 0.000 2.624 192 T HA -0.323 4.027 4.350 0.001 0.000 0.268 192 T C 1.810 176.318 174.700 -0.320 0.000 1.041 192 T CA 2.074 63.920 62.100 -0.423 0.000 1.159 192 T CB -0.689 68.057 68.868 -0.202 0.000 0.863 192 T HN 0.277 nan 8.240 nan 0.000 0.434 193 K N 0.562 120.899 120.400 -0.105 0.000 2.242 193 K HA -0.047 4.274 4.320 0.001 0.000 0.206 193 K C 2.103 178.735 176.600 0.053 0.000 1.045 193 K CA 1.635 57.968 56.287 0.078 0.000 0.930 193 K CB -0.418 32.139 32.500 0.096 0.000 0.726 193 K HN 0.570 nan 8.250 nan 0.000 0.462 194 I N -0.593 119.911 120.570 -0.110 0.000 2.296 194 I HA -0.198 3.973 4.170 0.001 0.000 0.242 194 I C 2.172 178.116 176.117 -0.288 0.000 1.087 194 I CA 0.655 61.880 61.300 -0.126 0.000 1.393 194 I CB -0.375 37.580 38.000 -0.075 0.000 1.093 194 I HN 0.018 nan 8.210 nan 0.000 0.421 195 V N 0.407 120.053 119.914 -0.447 0.000 2.392 195 V HA -0.263 3.858 4.120 0.001 0.000 0.249 195 V C 2.536 178.422 176.094 -0.346 0.000 1.059 195 V CA 1.925 63.993 62.300 -0.386 0.000 1.051 195 V CB -1.257 30.276 31.823 -0.484 0.000 0.658 195 V HN 0.333 nan 8.190 nan 0.000 0.455 196 A N 0.604 123.133 122.820 -0.484 0.000 1.902 196 A HA 0.111 4.432 4.320 0.001 0.000 0.217 196 A C 2.540 179.719 177.584 -0.675 0.000 1.181 196 A CA 2.393 53.916 52.037 -0.856 0.000 0.623 196 A CB -1.135 16.945 19.000 -1.533 0.000 0.818 196 A HN 1.057 nan 8.150 nan 0.000 0.443 197 A N -0.483 122.223 122.820 -0.190 0.000 1.898 197 A HA 0.032 4.352 4.320 0.001 0.000 0.216 197 A C 2.232 179.658 177.584 -0.264 0.000 1.181 197 A CA 1.731 53.724 52.037 -0.072 0.000 0.620 197 A CB -0.952 17.920 19.000 -0.213 0.000 0.819 197 A HN 0.368 nan 8.150 nan 0.000 0.442 198 V N 0.478 120.188 119.914 -0.340 0.000 2.233 198 V HA -0.305 3.815 4.120 0.001 0.000 0.247 198 V C 2.357 178.405 176.094 -0.076 0.000 1.050 198 V CA 2.585 64.709 62.300 -0.293 0.000 1.010 198 V CB -0.968 30.755 31.823 -0.167 0.000 0.637 198 V HN 0.671 nan 8.190 nan 0.000 0.444 199 D N -0.511 119.863 120.400 -0.043 0.000 2.106 199 D HA -0.277 4.363 4.640 0.001 0.000 0.191 199 D C 2.178 178.540 176.300 0.104 0.000 0.997 199 D CA 2.212 56.264 54.000 0.087 0.000 0.834 199 D CB -0.223 40.602 40.800 0.041 0.000 0.956 199 D HN 0.373 nan 8.370 nan 0.000 0.448 200 M N -1.087 118.409 119.600 -0.173 0.000 2.213 200 M HA -0.134 4.347 4.480 0.001 0.000 0.263 200 M C 1.773 178.212 176.300 0.230 0.000 1.062 200 M CA 1.191 56.496 55.300 0.009 0.000 1.105 200 M CB -0.162 32.357 32.600 -0.136 0.000 1.385 200 M HN 0.161 nan 8.290 nan 0.000 0.417 201 F N 0.277 120.230 119.950 0.005 0.000 2.098 201 F HA -0.095 4.432 4.527 0.001 0.000 0.294 201 F C 1.333 177.231 175.800 0.163 0.000 1.107 201 F CA 1.725 59.758 58.000 0.054 0.000 1.234 201 F CB -0.387 38.437 39.000 -0.294 0.000 1.002 201 F HN 0.047 nan 8.300 nan 0.000 0.472 202 F N -1.090 119.096 119.950 0.393 0.000 2.802 202 F HA -0.056 4.471 4.527 0.001 0.000 0.300 202 F C 2.077 177.961 175.800 0.141 0.000 1.168 202 F CA 0.509 58.672 58.000 0.273 0.000 1.433 202 F CB -0.465 38.726 39.000 0.319 0.000 1.115 202 F HN 0.184 nan 8.300 nan 0.000 0.582 203 H N -0.124 119.058 119.070 0.186 0.000 2.415 203 H HA -0.122 4.435 4.556 0.001 0.000 0.297 203 H C 2.243 177.496 175.328 -0.126 0.000 1.048 203 H CA 1.348 57.439 56.048 0.071 0.000 1.365 203 H CB 0.155 29.980 29.762 0.106 0.000 1.421 203 H HN 0.128 nan 8.280 nan 0.000 0.533 204 M N -0.057 119.423 119.600 -0.200 0.000 2.132 204 M HA 0.006 4.486 4.480 0.001 0.000 0.263 204 M C -0.112 175.674 176.300 -0.857 0.000 1.065 204 M CA 1.480 56.325 55.300 -0.758 0.000 1.122 204 M CB -0.007 31.766 32.600 -1.379 0.000 1.365 204 M HN 0.187 nan 8.290 nan 0.000 0.411 205 F N 0.351 120.170 119.950 -0.218 0.000 2.732 205 F HA 0.372 4.900 4.527 0.001 0.000 0.312 205 F C 1.017 176.840 175.800 0.038 0.000 1.240 205 F CA -0.528 57.411 58.000 -0.100 0.000 1.211 205 F CB -0.687 38.245 39.000 -0.114 0.000 1.331 205 F HN 0.019 nan 8.300 nan 0.000 0.537 206 K N 0.251 120.675 120.400 0.041 0.000 2.304 206 K HA -0.231 4.089 4.320 0.001 0.000 0.204 206 K C 1.832 178.470 176.600 0.063 0.000 1.044 206 K CA 1.336 57.637 56.287 0.024 0.000 0.932 206 K CB 0.056 32.499 32.500 -0.094 0.000 0.735 206 K HN 0.432 nan 8.250 nan 0.000 0.468 207 K N -0.165 120.296 120.400 0.102 0.000 2.128 207 K HA -0.034 4.286 4.320 0.001 0.000 0.202 207 K C 0.788 177.438 176.600 0.085 0.000 1.050 207 K CA 0.001 56.331 56.287 0.072 0.000 0.966 207 K CB -0.155 32.382 32.500 0.062 0.000 0.759 207 K HN 0.253 nan 8.250 nan 0.000 0.454 208 H N 2.580 121.696 119.070 0.077 0.000 3.187 208 H HA -0.139 4.418 4.556 0.001 0.000 0.311 208 H C 0.694 175.979 175.328 -0.073 0.000 0.986 208 H CA 1.319 57.400 56.048 0.056 0.000 1.323 208 H CB 0.773 30.671 29.762 0.226 0.000 1.220 208 H HN 0.333 nan 8.280 nan 0.000 0.591 209 E N 2.565 122.491 120.200 -0.456 0.000 2.130 209 E HA -0.164 4.186 4.350 0.001 0.000 0.196 209 E C 1.941 178.440 176.600 -0.168 0.000 0.998 209 E CA 1.761 58.001 56.400 -0.267 0.000 0.806 209 E CB -0.348 29.178 29.700 -0.289 0.000 0.738 209 E HN 0.424 nan 8.360 nan 0.000 0.459 210 C N 0.732 120.081 119.300 0.082 0.000 2.618 210 C HA 0.389 4.849 4.460 0.001 0.000 0.264 210 C C 2.525 176.995 174.990 -0.868 0.000 1.334 210 C CA 0.020 58.866 59.018 -0.288 0.000 1.731 210 C CB -1.021 26.826 27.740 0.178 0.000 1.852 210 C HN 0.613 nan 8.230 nan 0.000 0.566 211 A N 1.422 123.713 122.820 -0.882 0.000 2.272 211 A HA -0.115 4.205 4.320 0.001 0.000 0.213 211 A C 2.098 179.404 177.584 -0.463 0.000 1.183 211 A CA 1.712 53.056 52.037 -1.155 0.000 0.719 211 A CB -0.483 18.284 19.000 -0.389 0.000 0.771 211 A HN 0.715 nan 8.150 nan 0.000 0.484 212 S N -1.410 114.064 115.700 -0.376 0.000 2.555 212 S HA 0.013 4.483 4.470 0.001 0.000 0.230 212 S C 1.333 175.949 174.600 0.027 0.000 0.978 212 S CA 0.330 58.445 58.200 -0.141 0.000 0.934 212 S CB -0.863 62.242 63.200 -0.158 0.000 0.766 212 S HN 0.564 nan 8.310 nan 0.000 0.533 213 F N 2.011 121.971 119.950 0.017 0.000 2.641 213 F HA 0.112 4.640 4.527 0.001 0.000 0.298 213 F C 2.503 178.458 175.800 0.258 0.000 1.146 213 F CA 0.012 58.120 58.000 0.179 0.000 1.464 213 F CB -0.056 39.121 39.000 0.296 0.000 1.101 213 F HN 0.150 nan 8.300 nan 0.000 0.585 214 R N -0.787 119.956 120.500 0.406 0.000 2.323 214 R HA -0.153 4.187 4.340 0.001 0.000 0.198 214 R C 1.681 178.155 176.300 0.291 0.000 0.988 214 R CA 0.380 56.686 56.100 0.344 0.000 1.041 214 R CB -0.611 29.864 30.300 0.292 0.000 0.926 214 R HN 0.429 nan 8.270 nan 0.000 0.476 215 Y N 0.751 121.175 120.300 0.206 0.000 2.228 215 Y HA -0.240 4.311 4.550 0.001 0.000 0.285 215 Y C 1.859 177.850 175.900 0.151 0.000 1.178 215 Y CA 1.845 60.042 58.100 0.161 0.000 1.202 215 Y CB -0.026 38.528 38.460 0.156 0.000 0.974 215 Y HN 0.026 nan 8.280 nan 0.000 0.527 216 G N -2.706 106.301 108.800 0.346 0.000 3.274 216 G HA2 0.008 3.968 3.960 0.001 0.000 0.250 216 G HA3 0.008 3.968 3.960 0.001 0.000 0.250 216 G C 1.083 176.120 174.900 0.229 0.000 1.024 216 G CA 0.454 45.697 45.100 0.238 0.000 0.840 216 G HN 0.312 nan 8.290 nan 0.000 0.522 217 T N 0.348 115.046 114.554 0.240 0.000 3.065 217 T HA 0.200 4.551 4.350 0.001 0.000 0.252 217 T C 1.993 176.818 174.700 0.208 0.000 1.099 217 T CA -0.010 62.233 62.100 0.239 0.000 1.063 217 T CB -0.030 68.962 68.868 0.205 0.000 0.948 217 T HN 0.268 nan 8.240 nan 0.000 0.506 218 I N 1.532 122.198 120.570 0.159 0.000 2.500 218 I HA -0.018 4.153 4.170 0.001 0.000 0.252 218 I C 1.785 177.973 176.117 0.118 0.000 1.142 218 I CA 0.904 62.291 61.300 0.146 0.000 1.451 218 I CB 0.198 38.253 38.000 0.092 0.000 1.093 218 I HN 0.124 nan 8.210 nan 0.000 0.430 219 V N -1.912 118.039 119.914 0.061 0.000 3.570 219 V HA 0.017 4.137 4.120 0.001 0.000 0.293 219 V C 1.595 177.734 176.094 0.076 0.000 1.237 219 V CA 1.193 63.506 62.300 0.022 0.000 1.226 219 V CB -0.642 31.137 31.823 -0.073 0.000 1.028 219 V HN 0.360 nan 8.190 nan 0.000 0.430 220 S N 0.330 116.135 115.700 0.174 0.000 2.497 220 S HA 0.200 4.670 4.470 0.001 0.000 0.221 220 S C 1.272 175.954 174.600 0.137 0.000 1.037 220 S CA -0.316 58.020 58.200 0.227 0.000 0.920 220 S CB -0.132 63.240 63.200 0.288 0.000 0.800 220 S HN 0.752 nan 8.310 nan 0.000 0.505 221 R N 0.458 121.009 120.500 0.085 0.000 2.296 221 R HA 0.180 4.520 4.340 0.001 0.000 0.323 221 R C -0.779 175.412 176.300 -0.183 0.000 1.067 221 R CA 0.135 56.029 56.100 -0.344 0.000 0.946 221 R CB -0.561 29.641 30.300 -0.163 0.000 0.991 221 R HN 0.416 nan 8.270 nan 0.000 0.448 222 F N 1.216 120.993 119.950 -0.290 0.000 3.080 222 F HA -0.289 4.239 4.527 0.001 0.000 0.292 222 F C 0.370 176.125 175.800 -0.075 0.000 0.891 222 F CA 0.820 58.719 58.000 -0.167 0.000 1.086 222 F CB -0.877 38.042 39.000 -0.134 0.000 1.095 222 F HN 0.573 nan 8.300 nan 0.000 0.633 223 K N 1.432 121.854 120.400 0.037 0.000 2.379 223 K HA 0.175 4.496 4.320 0.001 0.000 0.284 223 K C 0.495 177.136 176.600 0.068 0.000 1.044 223 K CA 0.455 56.779 56.287 0.062 0.000 0.974 223 K CB 0.375 32.914 32.500 0.066 0.000 0.962 223 K HN 0.289 nan 8.250 nan 0.000 0.474 224 D N 2.229 122.673 120.400 0.073 0.000 2.947 224 D HA -0.148 4.493 4.640 0.001 0.000 0.224 224 D C -0.916 175.454 176.300 0.116 0.000 1.132 224 D CA 0.718 54.760 54.000 0.071 0.000 0.801 224 D CB -1.722 39.111 40.800 0.055 0.000 1.097 224 D HN 0.486 nan 8.370 nan 0.000 0.431 225 C N 0.008 119.392 119.300 0.140 0.000 2.751 225 C HA 0.690 5.150 4.460 0.001 0.000 0.248 225 C C 2.094 177.165 174.990 0.136 0.000 1.710 225 C CA -0.128 59.004 59.018 0.190 0.000 1.676 225 C CB -0.557 27.335 27.740 0.253 0.000 3.106 225 C HN 0.576 nan 8.230 nan 0.000 0.502 226 A N 1.580 124.463 122.820 0.105 0.000 1.835 226 A HA 0.055 4.376 4.320 0.001 0.000 0.215 226 A C 2.384 180.099 177.584 0.218 0.000 1.199 226 A CA 2.177 54.279 52.037 0.109 0.000 0.615 226 A CB -1.010 17.986 19.000 -0.006 0.000 0.838 226 A HN 0.687 nan 8.150 nan 0.000 0.444 227 A N -0.451 122.518 122.820 0.248 0.000 1.884 227 A HA -0.183 4.138 4.320 0.001 0.000 0.219 227 A C 2.126 179.893 177.584 0.304 0.000 1.197 227 A CA 1.767 54.054 52.037 0.417 0.000 0.637 227 A CB -0.862 18.314 19.000 0.293 0.000 0.827 227 A HN 0.616 nan 8.150 nan 0.000 0.450 228 L N -1.345 119.977 121.223 0.165 0.000 2.357 228 L HA -0.215 4.125 4.340 0.001 0.000 0.220 228 L C 2.185 179.140 176.870 0.142 0.000 1.123 228 L CA 2.056 56.969 54.840 0.121 0.000 0.782 228 L CB -0.602 41.520 42.059 0.105 0.000 0.910 228 L HN 0.488 nan 8.230 nan 0.000 0.442 229 A N -1.779 121.128 122.820 0.144 0.000 2.287 229 A HA 0.010 4.331 4.320 0.001 0.000 0.214 229 A C 1.895 179.587 177.584 0.181 0.000 1.228 229 A CA 0.625 52.705 52.037 0.072 0.000 0.939 229 A CB -0.214 18.755 19.000 -0.051 0.000 0.992 229 A HN 0.456 nan 8.150 nan 0.000 0.502 230 T N -3.181 111.557 114.554 0.307 0.000 3.160 230 T HA 0.033 4.383 4.350 0.001 0.000 0.257 230 T C 1.192 176.169 174.700 0.462 0.000 1.147 230 T CA 1.145 63.442 62.100 0.329 0.000 1.064 230 T CB -0.524 68.529 68.868 0.308 0.000 0.949 230 T HN 0.297 nan 8.240 nan 0.000 0.526 231 F N 1.510 121.676 119.950 0.359 0.000 2.383 231 F HA 0.458 4.985 4.527 0.001 0.000 0.287 231 F C 2.208 178.140 175.800 0.220 0.000 1.069 231 F CA 0.434 58.683 58.000 0.414 0.000 1.402 231 F CB -0.444 38.795 39.000 0.400 0.000 1.116 231 F HN 0.179 nan 8.300 nan 0.000 0.549 232 G N -1.303 107.522 108.800 0.041 0.000 2.559 232 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 232 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 232 G C 1.313 176.170 174.900 -0.073 0.000 1.126 232 G CA 1.036 46.057 45.100 -0.131 0.000 0.778 232 G HN 0.522 nan 8.290 nan 0.000 0.543 233 H N -0.073 118.947 119.070 -0.083 0.000 2.329 233 H HA 0.132 4.688 4.556 0.001 0.000 0.306 233 H C 2.255 177.500 175.328 -0.138 0.000 1.062 233 H CA 0.828 56.822 56.048 -0.091 0.000 1.364 233 H CB -0.301 29.429 29.762 -0.053 0.000 1.409 233 H HN 0.121 nan 8.280 nan 0.000 0.519 234 L N 0.143 121.251 121.223 -0.193 0.000 2.129 234 L HA -0.188 4.153 4.340 0.001 0.000 0.212 234 L C 2.059 178.746 176.870 -0.306 0.000 1.087 234 L CA 1.594 56.252 54.840 -0.303 0.000 0.757 234 L CB -0.862 41.098 42.059 -0.164 0.000 0.896 234 L HN 0.490 nan 8.230 nan 0.000 0.434 235 C N -0.872 118.254 119.300 -0.289 0.000 2.476 235 C HA -0.057 4.403 4.460 0.001 0.000 0.278 235 C C 2.650 177.509 174.990 -0.218 0.000 1.274 235 C CA 0.215 59.079 59.018 -0.256 0.000 1.713 235 C CB -0.787 26.762 27.740 -0.317 0.000 2.039 235 C HN 0.427 nan 8.230 nan 0.000 0.484 236 K N 0.682 120.951 120.400 -0.218 0.000 2.209 236 K HA 0.029 4.349 4.320 0.001 0.000 0.204 236 K C 1.659 178.128 176.600 -0.218 0.000 1.048 236 K CA 1.049 57.229 56.287 -0.177 0.000 0.940 236 K CB -0.453 31.971 32.500 -0.126 0.000 0.729 236 K HN 0.562 nan 8.250 nan 0.000 0.451 237 I N 1.164 121.538 120.570 -0.327 0.000 3.603 237 I HA -0.122 4.048 4.170 0.001 0.000 0.297 237 I C 1.119 177.050 176.117 -0.310 0.000 1.269 237 I CA 0.943 62.032 61.300 -0.352 0.000 1.361 237 I CB 0.228 37.910 38.000 -0.529 0.000 1.063 237 I HN 0.119 nan 8.210 nan 0.000 0.448 238 T N -3.942 110.434 114.554 -0.296 0.000 3.044 238 T HA 0.280 4.630 4.350 0.001 0.000 0.260 238 T C 1.519 176.113 174.700 -0.177 0.000 1.019 238 T CA 0.404 62.337 62.100 -0.278 0.000 0.921 238 T CB 0.657 69.314 68.868 -0.351 0.000 1.053 238 T HN 0.367 nan 8.240 nan 0.000 0.533 239 G N 2.168 110.877 108.800 -0.151 0.000 2.238 239 G HA2 -0.333 3.627 3.960 0.001 0.000 0.270 239 G HA3 -0.333 3.627 3.960 0.001 0.000 0.270 239 G C 0.237 175.097 174.900 -0.068 0.000 0.977 239 G CA 0.813 45.852 45.100 -0.101 0.000 0.639 239 G HN 0.605 nan 8.290 nan 0.000 0.544 240 M N 1.420 120.984 119.600 -0.059 0.000 2.245 240 M HA 0.353 4.833 4.480 0.001 0.000 0.330 240 M C 1.491 177.793 176.300 0.003 0.000 1.098 240 M CA 0.459 55.762 55.300 0.004 0.000 1.172 240 M CB 0.787 33.430 32.600 0.071 0.000 1.467 240 M HN 0.500 nan 8.290 nan 0.000 0.454 241 S N 0.285 116.008 115.700 0.038 0.000 2.589 241 S HA 0.008 4.479 4.470 0.001 0.000 0.265 241 S C 1.162 175.791 174.600 0.048 0.000 1.342 241 S CA 0.096 58.316 58.200 0.034 0.000 1.005 241 S CB 1.124 64.355 63.200 0.053 0.000 0.909 241 S HN 0.859 nan 8.310 nan 0.000 0.555 242 T N 0.506 115.085 114.554 0.041 0.000 2.777 242 T HA -0.131 4.219 4.350 0.001 0.000 0.266 242 T C 1.582 176.398 174.700 0.194 0.000 1.040 242 T CA 1.650 63.798 62.100 0.080 0.000 1.141 242 T CB -0.765 68.159 68.868 0.094 0.000 0.868 242 T HN 0.774 nan 8.240 nan 0.000 0.444 243 E N 1.393 121.682 120.200 0.148 0.000 2.072 243 E HA -0.119 4.231 4.350 0.001 0.000 0.191 243 E C 1.933 178.625 176.600 0.154 0.000 0.985 243 E CA 1.235 57.722 56.400 0.146 0.000 0.801 243 E CB -0.559 29.200 29.700 0.099 0.000 0.750 243 E HN 0.613 nan 8.360 nan 0.000 0.452 244 D N 1.511 122.001 120.400 0.149 0.000 2.097 244 D HA -0.096 4.544 4.640 0.001 0.000 0.195 244 D C 2.297 178.757 176.300 0.266 0.000 0.989 244 D CA 0.975 55.083 54.000 0.180 0.000 0.827 244 D CB -0.224 40.683 40.800 0.178 0.000 0.966 244 D HN 0.034 nan 8.370 nan 0.000 0.456 245 V N 1.582 121.666 119.914 0.282 0.000 2.332 245 V HA -0.257 3.864 4.120 0.001 0.000 0.248 245 V C 2.553 178.906 176.094 0.431 0.000 1.055 245 V CA 2.071 64.600 62.300 0.382 0.000 1.038 245 V CB -0.959 31.071 31.823 0.345 0.000 0.651 245 V HN 0.241 nan 8.190 nan 0.000 0.450 246 T N 0.188 114.975 114.554 0.389 0.000 2.737 246 T HA -0.242 4.109 4.350 0.001 0.000 0.269 246 T C 1.946 176.753 174.700 0.178 0.000 1.040 246 T CA 2.167 64.458 62.100 0.317 0.000 1.142 246 T CB -0.595 68.417 68.868 0.240 0.000 0.861 246 T HN 0.799 nan 8.240 nan 0.000 0.456 247 T N -1.807 112.825 114.554 0.130 0.000 2.951 247 T HA -0.096 4.254 4.350 0.001 0.000 0.268 247 T C 1.498 176.144 174.700 -0.090 0.000 1.073 247 T CA 0.422 62.520 62.100 -0.004 0.000 1.134 247 T CB -0.719 68.118 68.868 -0.051 0.000 0.884 247 T HN 0.552 nan 8.240 nan 0.000 0.479 248 W N 1.493 122.733 121.300 -0.099 0.000 3.077 248 W HA 0.424 5.085 4.660 0.001 0.000 0.245 248 W C 0.221 176.686 176.519 -0.091 0.000 1.316 248 W CA -0.859 56.343 57.345 -0.240 0.000 1.537 248 W CB -0.276 28.682 29.460 -0.836 0.000 1.131 248 W HN 0.220 nan 8.180 nan 0.000 0.695 249 I N 1.835 122.428 120.570 0.038 0.000 2.533 249 I HA -0.087 4.084 4.170 0.001 0.000 0.284 249 I C 0.756 176.760 176.117 -0.188 0.000 1.109 249 I CA 0.681 61.816 61.300 -0.276 0.000 1.412 249 I CB 0.666 38.503 38.000 -0.272 0.000 1.396 249 I HN -0.076 nan 8.210 nan 0.000 0.543 250 L N 5.702 126.794 121.223 -0.218 0.000 3.135 250 L HA 0.263 4.603 4.340 0.001 0.000 0.279 250 L C -0.534 176.278 176.870 -0.098 0.000 1.200 250 L CA -0.088 54.694 54.840 -0.097 0.000 1.016 250 L CB -0.016 42.053 42.059 0.016 0.000 1.391 250 L HN 0.584 nan 8.230 nan 0.000 0.588 251 N N -0.258 118.340 118.700 -0.169 0.000 2.346 251 N HA 0.320 5.060 4.740 0.001 0.000 0.289 251 N C 0.597 176.045 175.510 -0.102 0.000 1.027 251 N CA -0.784 52.200 53.050 -0.110 0.000 0.864 251 N CB 1.664 40.091 38.487 -0.100 0.000 1.370 251 N HN -0.167 nan 8.380 nan 0.000 0.481 252 R N 1.857 122.319 120.500 -0.063 0.000 2.196 252 R HA -0.207 4.133 4.340 0.001 0.000 0.234 252 R C 1.236 177.505 176.300 -0.053 0.000 1.113 252 R CA 1.877 57.946 56.100 -0.052 0.000 0.899 252 R CB -0.457 29.822 30.300 -0.035 0.000 0.863 252 R HN 0.819 nan 8.270 nan 0.000 0.430 253 E N 0.671 120.843 120.200 -0.046 0.000 2.510 253 E HA -0.075 4.276 4.350 0.001 0.000 0.202 253 E C 1.922 178.507 176.600 -0.024 0.000 1.072 253 E CA 0.649 57.028 56.400 -0.034 0.000 0.883 253 E CB -0.362 29.319 29.700 -0.032 0.000 0.818 253 E HN 0.235 nan 8.360 nan 0.000 0.548 254 V N 1.340 121.221 119.914 -0.055 0.000 2.426 254 V HA -0.052 4.068 4.120 0.001 0.000 0.242 254 V C 2.568 178.640 176.094 -0.037 0.000 1.036 254 V CA 1.319 63.591 62.300 -0.047 0.000 1.044 254 V CB -0.659 31.026 31.823 -0.230 0.000 0.688 254 V HN 0.388 nan 8.190 nan 0.000 0.462 255 A N 0.300 123.070 122.820 -0.083 0.000 1.859 255 A HA -0.327 3.993 4.320 0.001 0.000 0.217 255 A C 1.974 179.531 177.584 -0.044 0.000 1.198 255 A CA 2.346 54.346 52.037 -0.063 0.000 0.629 255 A CB -0.945 18.016 19.000 -0.065 0.000 0.830 255 A HN 0.510 nan 8.150 nan 0.000 0.446 256 D N -0.389 119.988 120.400 -0.038 0.000 2.192 256 D HA -0.217 4.424 4.640 0.001 0.000 0.189 256 D C 1.917 178.197 176.300 -0.035 0.000 1.007 256 D CA 2.062 56.043 54.000 -0.030 0.000 0.859 256 D CB -0.450 40.336 40.800 -0.025 0.000 0.936 256 D HN 0.735 nan 8.370 nan 0.000 0.447 257 E N -0.793 119.391 120.200 -0.028 0.000 2.107 257 E HA -0.111 4.240 4.350 0.001 0.000 0.191 257 E C 1.941 178.466 176.600 -0.126 0.000 0.982 257 E CA 0.447 56.818 56.400 -0.048 0.000 0.809 257 E CB -0.077 29.631 29.700 0.013 0.000 0.756 257 E HN 0.142 nan 8.360 nan 0.000 0.459 258 M N 0.947 120.476 119.600 -0.119 0.000 2.117 258 M HA -0.145 4.335 4.480 0.001 0.000 0.262 258 M C 1.947 178.145 176.300 -0.170 0.000 1.065 258 M CA 1.393 56.558 55.300 -0.226 0.000 1.114 258 M CB -0.210 32.320 32.600 -0.116 0.000 1.361 258 M HN -0.046 nan 8.290 nan 0.000 0.408 259 V N 0.504 120.364 119.914 -0.091 0.000 2.214 259 V HA -0.378 3.743 4.120 0.001 0.000 0.247 259 V C 2.407 178.479 176.094 -0.037 0.000 1.051 259 V CA 2.526 64.793 62.300 -0.054 0.000 1.003 259 V CB -1.357 30.445 31.823 -0.034 0.000 0.635 259 V HN 0.691 nan 8.190 nan 0.000 0.447 260 Q N -0.748 119.036 119.800 -0.028 0.000 2.124 260 Q HA -0.339 4.001 4.340 0.001 0.000 0.215 260 Q C 2.178 178.192 176.000 0.022 0.000 1.015 260 Q CA 2.907 58.719 55.803 0.015 0.000 0.890 260 Q CB -0.238 28.477 28.738 -0.039 0.000 0.966 260 Q HN 0.637 nan 8.270 nan 0.000 0.412 261 M N -0.992 118.558 119.600 -0.083 0.000 2.229 261 M HA -0.109 4.372 4.480 0.001 0.000 0.264 261 M C 1.603 177.976 176.300 0.121 0.000 1.063 261 M CA 0.860 56.133 55.300 -0.045 0.000 1.114 261 M CB 0.084 32.583 32.600 -0.169 0.000 1.387 261 M HN 0.289 nan 8.290 nan 0.000 0.420 262 M N 0.120 119.738 119.600 0.029 0.000 2.495 262 M HA 0.170 4.650 4.480 0.001 0.000 0.237 262 M C 0.054 176.404 176.300 0.083 0.000 1.131 262 M CA -0.115 55.214 55.300 0.048 0.000 1.032 262 M CB -0.908 31.677 32.600 -0.025 0.000 1.513 262 M HN 0.151 nan 8.290 nan 0.000 0.488 263 L N 4.921 126.204 121.223 0.100 0.000 2.700 263 L HA 0.020 4.360 4.340 0.001 0.000 0.276 263 L C -1.786 175.110 176.870 0.042 0.000 1.200 263 L CA -0.523 54.324 54.840 0.012 0.000 0.951 263 L CB -0.225 41.735 42.059 -0.164 0.000 1.226 263 L HN 0.033 nan 8.230 nan 0.000 0.489 264 P HA 0.174 nan 4.420 nan 0.000 0.270 264 P C 0.124 177.454 177.300 0.050 0.000 1.223 264 P CA 0.451 63.573 63.100 0.037 0.000 0.785 264 P CB 0.531 32.240 31.700 0.016 0.000 0.923 265 G N 1.686 110.526 108.800 0.067 0.000 2.385 265 G HA2 -0.176 3.785 3.960 0.001 0.000 0.294 265 G HA3 -0.176 3.785 3.960 0.001 0.000 0.294 265 G C 0.288 175.298 174.900 0.184 0.000 1.070 265 G CA -0.229 44.923 45.100 0.086 0.000 1.172 265 G HN 0.566 nan 8.290 nan 0.000 0.516 266 Q N -0.352 119.569 119.800 0.201 0.000 2.036 266 Q HA 0.138 4.478 4.340 0.001 0.000 0.208 266 Q C 0.986 177.151 176.000 0.275 0.000 0.770 266 Q CA 0.380 56.414 55.803 0.386 0.000 0.992 266 Q CB 0.387 29.393 28.738 0.447 0.000 1.209 266 Q HN 0.854 nan 8.270 nan 0.000 0.445 267 E N 0.372 120.591 120.200 0.032 0.000 3.286 267 E HA -0.247 4.104 4.350 0.001 0.000 0.292 267 E C 1.150 177.766 176.600 0.026 0.000 0.928 267 E CA 1.031 57.379 56.400 -0.087 0.000 0.982 267 E CB -2.102 27.381 29.700 -0.362 0.000 1.500 267 E HN 0.595 nan 8.360 nan 0.000 0.441 268 I N -0.171 120.448 120.570 0.081 0.000 2.252 268 I HA -0.199 3.971 4.170 0.001 0.000 0.245 268 I C 1.993 178.160 176.117 0.085 0.000 1.102 268 I CA 2.304 63.654 61.300 0.083 0.000 1.385 268 I CB -0.405 37.626 38.000 0.053 0.000 1.064 268 I HN -0.015 nan 8.210 nan 0.000 0.414 269 D N 1.286 121.723 120.400 0.061 0.000 2.371 269 D HA -0.123 4.517 4.640 0.001 0.000 0.221 269 D C 0.890 177.207 176.300 0.028 0.000 0.986 269 D CA 0.309 54.338 54.000 0.049 0.000 0.899 269 D CB -0.203 40.624 40.800 0.046 0.000 0.902 269 D HN 0.347 nan 8.370 nan 0.000 0.530 270 K N 0.575 120.981 120.400 0.011 0.000 2.258 270 K HA 0.264 4.584 4.320 0.001 0.000 0.264 270 K C 0.960 177.553 176.600 -0.012 0.000 1.007 270 K CA 0.172 56.446 56.287 -0.022 0.000 0.941 270 K CB 1.566 34.025 32.500 -0.068 0.000 0.966 270 K HN -0.005 nan 8.250 nan 0.000 0.480 271 A N 3.534 126.334 122.820 -0.034 0.000 1.873 271 A HA -0.167 4.153 4.320 0.001 0.000 0.211 271 A C -0.145 177.411 177.584 -0.045 0.000 1.218 271 A CA 1.639 53.654 52.037 -0.037 0.000 0.659 271 A CB -0.466 18.482 19.000 -0.087 0.000 0.853 271 A HN 0.773 nan 8.150 nan 0.000 0.466 272 D N -1.180 119.164 120.400 -0.092 0.000 2.414 272 D HA 0.565 5.205 4.640 0.001 0.000 0.232 272 D C -0.526 175.810 176.300 0.060 0.000 1.070 272 D CA 0.148 54.109 54.000 -0.064 0.000 0.839 272 D CB 1.505 42.198 40.800 -0.178 0.000 1.079 272 D HN 0.338 nan 8.370 nan 0.000 0.521 273 S N 1.570 117.281 115.700 0.018 0.000 2.651 273 S HA 0.331 4.802 4.470 0.001 0.000 0.279 273 S C -0.202 174.455 174.600 0.096 0.000 1.148 273 S CA -0.648 57.558 58.200 0.009 0.000 0.837 273 S CB 0.552 63.751 63.200 -0.002 0.000 1.138 273 S HN 0.450 nan 8.310 nan 0.000 0.478 274 Y N 1.294 121.845 120.300 0.417 0.000 2.516 274 Y HA 0.011 4.562 4.550 0.001 0.000 0.291 274 Y C 2.480 178.590 175.900 0.351 0.000 1.131 274 Y CA 0.615 59.015 58.100 0.501 0.000 1.281 274 Y CB 0.023 38.800 38.460 0.528 0.000 1.013 274 Y HN 0.575 nan 8.280 nan 0.000 0.554 275 M N 1.528 121.391 119.600 0.439 0.000 2.089 275 M HA -0.171 4.310 4.480 0.001 0.000 0.257 275 M C -1.153 175.044 176.300 -0.172 0.000 1.071 275 M CA 2.133 57.561 55.300 0.214 0.000 1.096 275 M CB -1.575 31.155 32.600 0.217 0.000 1.330 275 M HN 0.048 nan 8.290 nan 0.000 0.403 276 P HA -0.135 nan 4.420 nan 0.000 0.216 276 P C 0.350 177.093 177.300 -0.928 0.000 1.150 276 P CA 1.491 63.809 63.100 -1.303 0.000 0.837 276 P CB -0.393 30.143 31.700 -1.940 0.000 0.786 277 Y N -0.703 119.451 120.300 -0.243 0.000 2.583 277 Y HA 0.198 4.749 4.550 0.001 0.000 0.294 277 Y C 1.840 177.668 175.900 -0.120 0.000 1.170 277 Y CA -0.531 57.422 58.100 -0.245 0.000 1.265 277 Y CB -1.439 36.743 38.460 -0.463 0.000 1.119 277 Y HN -0.104 nan 8.280 nan 0.000 0.522 278 L N -2.342 118.886 121.223 0.009 0.000 2.189 278 L HA -0.206 4.135 4.340 0.001 0.000 0.214 278 L C 1.586 178.439 176.870 -0.029 0.000 1.097 278 L CA 1.624 56.470 54.840 0.009 0.000 0.764 278 L CB -0.340 41.726 42.059 0.013 0.000 0.900 278 L HN 0.181 nan 8.230 nan 0.000 0.436 279 I N 0.151 120.709 120.570 -0.020 0.000 2.494 279 I HA -0.081 4.090 4.170 0.001 0.000 0.250 279 I C 1.625 177.732 176.117 -0.017 0.000 1.112 279 I CA 1.019 62.310 61.300 -0.015 0.000 1.438 279 I CB -0.630 37.376 38.000 0.011 0.000 1.111 279 I HN 0.292 nan 8.210 nan 0.000 0.431 280 D N 0.170 120.545 120.400 -0.042 0.000 2.333 280 D HA -0.029 4.611 4.640 0.001 0.000 0.208 280 D C 1.608 177.839 176.300 -0.114 0.000 0.984 280 D CA 0.617 54.559 54.000 -0.097 0.000 0.873 280 D CB 0.089 40.802 40.800 -0.146 0.000 0.935 280 D HN 0.123 nan 8.370 nan 0.000 0.521 281 F N 0.292 120.216 119.950 -0.042 0.000 2.797 281 F HA 0.253 4.781 4.527 0.001 0.000 0.302 281 F C 1.837 177.539 175.800 -0.164 0.000 1.130 281 F CA -0.043 57.892 58.000 -0.108 0.000 1.387 281 F CB -0.301 38.634 39.000 -0.108 0.000 1.107 281 F HN -0.049 nan 8.300 nan 0.000 0.577 282 G N 0.717 109.523 108.800 0.011 0.000 2.221 282 G HA2 -0.302 3.659 3.960 0.001 0.000 0.265 282 G HA3 -0.302 3.659 3.960 0.001 0.000 0.265 282 G C 1.104 175.859 174.900 -0.241 0.000 1.041 282 G CA 0.556 45.611 45.100 -0.074 0.000 0.807 282 G HN 0.444 nan 8.290 nan 0.000 0.502 283 L N -0.782 120.218 121.223 -0.371 0.000 2.217 283 L HA 0.246 4.586 4.340 0.001 0.000 0.211 283 L C 1.447 177.990 176.870 -0.545 0.000 1.107 283 L CA 1.329 55.652 54.840 -0.861 0.000 0.783 283 L CB -0.070 41.517 42.059 -0.787 0.000 0.919 283 L HN 0.396 nan 8.230 nan 0.000 0.442 284 S N -1.012 114.536 115.700 -0.254 0.000 2.547 284 S HA 0.345 4.816 4.470 0.001 0.000 0.281 284 S C 0.564 175.116 174.600 -0.080 0.000 1.118 284 S CA -0.424 57.692 58.200 -0.140 0.000 0.947 284 S CB 1.775 64.917 63.200 -0.097 0.000 1.053 284 S HN 0.191 nan 8.310 nan 0.000 0.482 285 S N 2.832 118.500 115.700 -0.054 0.000 2.540 285 S HA 0.376 4.846 4.470 0.001 0.000 0.218 285 S C 0.150 174.733 174.600 -0.029 0.000 0.977 285 S CA -0.221 57.961 58.200 -0.030 0.000 0.918 285 S CB -0.097 63.094 63.200 -0.015 0.000 0.806 285 S HN 0.507 nan 8.310 nan 0.000 0.496 286 K N 1.827 122.198 120.400 -0.047 0.000 2.731 286 K HA 0.384 4.704 4.320 0.001 0.000 0.257 286 K C -0.848 175.693 176.600 -0.098 0.000 1.032 286 K CA -0.026 56.227 56.287 -0.058 0.000 0.983 286 K CB 1.665 34.131 32.500 -0.058 0.000 1.248 286 K HN 0.048 nan 8.250 nan 0.000 0.484 287 S N 4.450 120.106 115.700 -0.074 0.000 2.549 287 S HA 0.230 4.700 4.470 0.001 0.000 0.283 287 S C -1.524 172.936 174.600 -0.234 0.000 1.320 287 S CA -1.032 57.118 58.200 -0.082 0.000 1.058 287 S CB 0.586 63.813 63.200 0.045 0.000 0.882 287 S HN 0.575 nan 8.310 nan 0.000 0.498 288 P HA 0.115 nan 4.420 nan 0.000 0.249 288 P C -0.238 176.598 177.300 -0.774 0.000 1.229 288 P CA 0.480 63.108 63.100 -0.787 0.000 0.788 288 P CB -0.133 30.750 31.700 -1.361 0.000 1.072 289 Y N -0.364 119.867 120.300 -0.114 0.000 2.467 289 Y HA 0.150 4.701 4.550 0.001 0.000 0.250 289 Y C 1.603 177.484 175.900 -0.032 0.000 1.155 289 Y CA -0.435 57.629 58.100 -0.060 0.000 1.249 289 Y CB -0.443 38.015 38.460 -0.003 0.000 1.146 289 Y HN -0.086 nan 8.280 nan 0.000 0.524 290 S N -0.137 115.589 115.700 0.042 0.000 2.589 290 S HA -0.004 4.466 4.470 0.001 0.000 0.265 290 S C 1.494 176.088 174.600 -0.009 0.000 1.342 290 S CA -0.019 58.194 58.200 0.020 0.000 1.005 290 S CB 1.308 64.501 63.200 -0.011 0.000 0.909 290 S HN 0.352 nan 8.310 nan 0.000 0.555 291 S N 0.085 115.739 115.700 -0.078 0.000 2.603 291 S HA -0.040 4.430 4.470 0.001 0.000 0.220 291 S C 1.285 175.833 174.600 -0.086 0.000 0.967 291 S CA 0.301 58.388 58.200 -0.188 0.000 0.920 291 S CB -0.916 61.904 63.200 -0.633 0.000 0.773 291 S HN 1.192 nan 8.310 nan 0.000 0.529 292 V N -2.449 117.437 119.914 -0.047 0.000 3.431 292 V HA 0.472 4.593 4.120 0.001 0.000 0.253 292 V C 1.803 177.889 176.094 -0.013 0.000 1.184 292 V CA 0.362 62.650 62.300 -0.021 0.000 1.104 292 V CB -0.310 31.501 31.823 -0.021 0.000 0.799 292 V HN 0.169 nan 8.190 nan 0.000 0.462 293 K N 1.271 121.656 120.400 -0.025 0.000 2.358 293 K HA 0.317 4.637 4.320 0.001 0.000 0.197 293 K C 0.201 176.792 176.600 -0.015 0.000 1.025 293 K CA 0.185 56.449 56.287 -0.038 0.000 1.104 293 K CB 0.204 32.652 32.500 -0.088 0.000 0.855 293 K HN 0.547 nan 8.250 nan 0.000 0.531 294 N N 0.866 119.587 118.700 0.035 0.000 2.642 294 N HA 0.138 4.878 4.740 0.001 0.000 0.308 294 N C -2.404 173.243 175.510 0.228 0.000 1.914 294 N CA -1.056 52.064 53.050 0.118 0.000 0.893 294 N CB 1.477 40.033 38.487 0.114 0.000 1.322 294 N HN -0.096 nan 8.380 nan 0.000 0.490 295 P HA -0.115 nan 4.420 nan 0.000 0.213 295 P C 1.520 178.974 177.300 0.257 0.000 1.170 295 P CA 1.407 64.618 63.100 0.185 0.000 0.898 295 P CB 0.390 32.136 31.700 0.076 0.000 0.787 296 A N -0.784 122.140 122.820 0.174 0.000 1.859 296 A HA -0.250 4.070 4.320 0.001 0.000 0.217 296 A C 2.220 180.001 177.584 0.329 0.000 1.198 296 A CA 1.966 54.114 52.037 0.186 0.000 0.629 296 A CB -1.959 17.090 19.000 0.082 0.000 0.830 296 A HN 0.163 nan 8.150 nan 0.000 0.446 297 F N 0.013 120.086 119.950 0.205 0.000 2.065 297 F HA -0.300 4.228 4.527 0.001 0.000 0.298 297 F C 2.273 178.325 175.800 0.420 0.000 1.112 297 F CA 2.714 60.891 58.000 0.295 0.000 1.212 297 F CB -0.656 38.466 39.000 0.203 0.000 0.975 297 F HN 0.501 nan 8.300 nan 0.000 0.476 298 H N -0.901 118.440 119.070 0.452 0.000 2.319 298 H HA -0.278 4.279 4.556 0.001 0.000 0.297 298 H C 2.067 177.513 175.328 0.197 0.000 1.097 298 H CA 2.531 58.770 56.048 0.318 0.000 1.285 298 H CB -0.827 29.109 29.762 0.289 0.000 1.368 298 H HN 0.415 nan 8.280 nan 0.000 0.495 299 F N -0.680 119.353 119.950 0.139 0.000 2.146 299 F HA -0.153 4.375 4.527 0.001 0.000 0.298 299 F C 2.249 178.060 175.800 0.019 0.000 1.096 299 F CA 1.692 59.720 58.000 0.048 0.000 1.275 299 F CB -0.621 38.440 39.000 0.102 0.000 1.008 299 F HN 0.357 nan 8.300 nan 0.000 0.480 300 W N 1.317 122.652 121.300 0.058 0.000 2.353 300 W HA -0.009 4.651 4.660 0.001 0.000 0.319 300 W C 2.452 178.819 176.519 -0.252 0.000 1.207 300 W CA 2.420 59.730 57.345 -0.059 0.000 1.291 300 W CB -1.136 28.331 29.460 0.013 0.000 1.159 300 W HN 0.061 nan 8.180 nan 0.000 0.478 301 G N -0.074 108.529 108.800 -0.328 0.000 2.469 301 G HA2 -0.374 3.586 3.960 0.001 0.000 0.219 301 G HA3 -0.374 3.586 3.960 0.001 0.000 0.219 301 G C 1.350 175.940 174.900 -0.517 0.000 1.150 301 G CA 1.467 46.181 45.100 -0.643 0.000 0.763 301 G HN 0.384 nan 8.290 nan 0.000 0.561 302 Q N -0.572 118.968 119.800 -0.433 0.000 2.049 302 Q HA 0.052 4.392 4.340 0.001 0.000 0.198 302 Q C 2.433 178.192 176.000 -0.401 0.000 0.971 302 Q CA 0.923 56.496 55.803 -0.382 0.000 0.833 302 Q CB -0.482 27.991 28.738 -0.441 0.000 0.896 302 Q HN 0.403 nan 8.270 nan 0.000 0.434 303 L N -0.076 120.829 121.223 -0.529 0.000 2.043 303 L HA -0.207 4.134 4.340 0.001 0.000 0.212 303 L C 1.911 178.555 176.870 -0.378 0.000 1.075 303 L CA 2.282 56.835 54.840 -0.478 0.000 0.752 303 L CB -1.097 40.580 42.059 -0.637 0.000 0.891 303 L HN 0.232 nan 8.230 nan 0.000 0.432 304 T N 0.044 114.294 114.554 -0.506 0.000 2.643 304 T HA -0.193 4.158 4.350 0.001 0.000 0.264 304 T C 1.927 176.346 174.700 -0.468 0.000 1.045 304 T CA 1.683 63.451 62.100 -0.552 0.000 1.155 304 T CB -0.751 67.603 68.868 -0.856 0.000 0.863 304 T HN 0.562 nan 8.240 nan 0.000 0.420 305 A N 1.249 123.800 122.820 -0.449 0.000 1.927 305 A HA -0.117 4.204 4.320 0.001 0.000 0.220 305 A C 2.265 179.695 177.584 -0.257 0.000 1.185 305 A CA 1.761 53.582 52.037 -0.360 0.000 0.639 305 A CB -0.961 17.881 19.000 -0.264 0.000 0.820 305 A HN 0.423 nan 8.150 nan 0.000 0.451 306 L N -0.555 120.536 121.223 -0.220 0.000 1.970 306 L HA -0.150 4.190 4.340 0.001 0.000 0.212 306 L C 2.097 178.863 176.870 -0.174 0.000 1.071 306 L CA 1.758 56.501 54.840 -0.162 0.000 0.751 306 L CB -0.515 41.462 42.059 -0.137 0.000 0.889 306 L HN 0.274 nan 8.230 nan 0.000 0.432 307 L N -0.526 120.580 121.223 -0.195 0.000 2.189 307 L HA -0.208 4.132 4.340 0.001 0.000 0.214 307 L C 2.044 178.779 176.870 -0.225 0.000 1.097 307 L CA 1.268 55.979 54.840 -0.215 0.000 0.764 307 L CB -1.453 40.487 42.059 -0.199 0.000 0.900 307 L HN 0.338 nan 8.230 nan 0.000 0.436 308 L N -0.962 120.123 121.223 -0.231 0.000 2.629 308 L HA 0.089 4.429 4.340 0.001 0.000 0.230 308 L C 0.746 177.504 176.870 -0.187 0.000 1.151 308 L CA 0.329 55.037 54.840 -0.220 0.000 0.924 308 L CB -0.730 41.146 42.059 -0.305 0.000 1.137 308 L HN 0.230 nan 8.230 nan 0.000 0.457 309 R N -1.950 118.449 120.500 -0.169 0.000 3.795 309 R HA -0.139 4.201 4.340 0.001 0.000 0.417 309 R C 0.586 176.823 176.300 -0.104 0.000 1.081 309 R CA 0.760 56.781 56.100 -0.132 0.000 1.031 309 R CB -2.747 27.482 30.300 -0.119 0.000 1.671 309 R HN 0.227 nan 8.270 nan 0.000 0.523 310 S N 0.125 115.762 115.700 -0.106 0.000 2.537 310 S HA 0.133 4.604 4.470 0.001 0.000 0.286 310 S C 1.669 176.254 174.600 -0.025 0.000 1.299 310 S CA 0.487 58.663 58.200 -0.041 0.000 1.067 310 S CB 0.702 63.915 63.200 0.021 0.000 0.864 310 S HN 0.362 nan 8.310 nan 0.000 0.494 311 T N 4.859 119.408 114.554 -0.009 0.000 2.706 311 T HA -0.079 4.272 4.350 0.001 0.000 0.255 311 T C 1.964 176.647 174.700 -0.028 0.000 1.048 311 T CA 0.804 62.891 62.100 -0.022 0.000 1.153 311 T CB -0.477 68.378 68.868 -0.021 0.000 0.865 311 T HN 0.719 nan 8.240 nan 0.000 0.414 312 R N 2.065 122.544 120.500 -0.035 0.000 2.159 312 R HA -0.236 4.104 4.340 0.001 0.000 0.249 312 R C 2.485 178.735 176.300 -0.083 0.000 1.136 312 R CA 2.155 58.200 56.100 -0.092 0.000 0.951 312 R CB -0.926 29.237 30.300 -0.229 0.000 0.876 312 R HN 0.466 nan 8.270 nan 0.000 0.440 313 A N 0.754 123.542 122.820 -0.054 0.000 2.121 313 A HA -0.093 4.227 4.320 0.001 0.000 0.218 313 A C 2.114 179.661 177.584 -0.061 0.000 1.154 313 A CA 0.990 52.986 52.037 -0.068 0.000 0.679 313 A CB -0.566 18.399 19.000 -0.059 0.000 0.795 313 A HN 0.473 nan 8.150 nan 0.000 0.458 314 R N -0.104 120.368 120.500 -0.047 0.000 2.154 314 R HA -0.180 4.161 4.340 0.001 0.000 0.248 314 R C 0.368 176.655 176.300 -0.023 0.000 1.155 314 R CA 1.773 57.851 56.100 -0.035 0.000 0.979 314 R CB -0.065 30.216 30.300 -0.032 0.000 0.869 314 R HN 0.504 nan 8.270 nan 0.000 0.452 315 N N -0.933 117.754 118.700 -0.023 0.000 2.177 315 N HA 0.137 4.877 4.740 0.001 0.000 0.218 315 N C -0.661 174.856 175.510 0.012 0.000 1.182 315 N CA 0.257 53.304 53.050 -0.006 0.000 0.882 315 N CB 1.234 39.714 38.487 -0.011 0.000 1.052 315 N HN 0.142 nan 8.380 nan 0.000 0.519 316 A N 1.627 124.450 122.820 0.006 0.000 2.406 316 A HA 0.316 4.637 4.320 0.001 0.000 0.243 316 A C 0.795 178.435 177.584 0.093 0.000 1.082 316 A CA -0.239 51.832 52.037 0.056 0.000 0.786 316 A CB 0.430 19.426 19.000 -0.008 0.000 1.029 316 A HN 0.211 nan 8.150 nan 0.000 0.495 317 R N 1.658 122.261 120.500 0.172 0.000 2.428 317 R HA 0.282 4.622 4.340 0.001 0.000 0.294 317 R C -0.458 175.976 176.300 0.224 0.000 1.000 317 R CA -0.462 55.735 56.100 0.161 0.000 0.960 317 R CB 0.504 30.884 30.300 0.134 0.000 1.076 317 R HN 0.802 nan 8.270 nan 0.000 0.475 318 Q N 4.273 124.196 119.800 0.205 0.000 2.307 318 Q HA 0.261 4.601 4.340 0.001 0.000 0.261 318 Q C -2.047 174.114 176.000 0.268 0.000 1.051 318 Q CA -1.645 54.331 55.803 0.287 0.000 0.911 318 Q CB 0.748 29.624 28.738 0.229 0.000 1.227 318 Q HN 0.393 nan 8.270 nan 0.000 0.418 319 P HA 0.051 nan 4.420 nan 0.000 0.271 319 P C -1.089 176.334 177.300 0.205 0.000 1.233 319 P CA -0.047 63.179 63.100 0.210 0.000 0.789 319 P CB 0.657 32.477 31.700 0.201 0.000 0.951 320 D N 0.429 120.908 120.400 0.131 0.000 2.326 320 D HA 0.167 4.807 4.640 0.001 0.000 0.248 320 D C -0.201 176.101 176.300 0.003 0.000 1.001 320 D CA -0.041 54.037 54.000 0.130 0.000 0.961 320 D CB 0.419 41.281 40.800 0.102 0.000 1.183 320 D HN 0.330 nan 8.370 nan 0.000 0.502 321 D N 0.105 120.481 120.400 -0.039 0.000 2.772 321 D HA -0.156 4.485 4.640 0.001 0.000 0.233 321 D C 0.006 176.163 176.300 -0.237 0.000 1.143 321 D CA 0.657 54.584 54.000 -0.121 0.000 0.700 321 D CB -1.407 39.361 40.800 -0.052 0.000 1.076 321 D HN 0.430 nan 8.370 nan 0.000 0.430 322 I N -3.492 116.780 120.570 -0.496 0.000 2.863 322 I HA 0.488 4.659 4.170 0.001 0.000 0.311 322 I C 0.359 176.011 176.117 -0.775 0.000 1.026 322 I CA -1.130 59.841 61.300 -0.549 0.000 1.077 322 I CB 1.933 39.639 38.000 -0.490 0.000 1.262 322 I HN -0.195 nan 8.210 nan 0.000 0.461 323 E N 2.206 122.124 120.200 -0.472 0.000 1.865 323 E HA 0.139 4.490 4.350 0.001 0.000 0.269 323 E C -0.298 176.104 176.600 -0.329 0.000 1.177 323 E CA -0.176 56.019 56.400 -0.342 0.000 0.932 323 E CB 0.198 29.807 29.700 -0.152 0.000 1.066 323 E HN 0.665 nan 8.360 nan 0.000 0.405 324 Y N 1.552 121.746 120.300 -0.177 0.000 2.114 324 Y HA -0.164 4.387 4.550 0.001 0.000 0.284 324 Y C 1.877 177.781 175.900 0.007 0.000 1.143 324 Y CA 1.099 59.059 58.100 -0.232 0.000 1.135 324 Y CB 0.104 38.465 38.460 -0.165 0.000 0.980 324 Y HN 0.355 nan 8.280 nan 0.000 0.499 325 T N -1.387 113.295 114.554 0.213 0.000 3.843 325 T HA 0.255 4.605 4.350 0.001 0.000 0.227 325 T C 0.522 175.326 174.700 0.173 0.000 1.043 325 T CA 0.344 62.570 62.100 0.210 0.000 1.012 325 T CB -0.056 68.914 68.868 0.171 0.000 1.279 325 T HN 0.174 nan 8.240 nan 0.000 0.730 326 S N -0.405 115.402 115.700 0.178 0.000 3.352 326 S HA 0.108 4.578 4.470 0.001 0.000 0.242 326 S C 1.328 176.055 174.600 0.212 0.000 1.075 326 S CA -0.361 57.935 58.200 0.160 0.000 1.026 326 S CB -0.077 63.178 63.200 0.091 0.000 1.009 326 S HN 0.272 nan 8.310 nan 0.000 0.429 327 L N 3.054 124.412 121.223 0.224 0.000 1.989 327 L HA -0.097 4.244 4.340 0.001 0.000 0.211 327 L C 2.910 180.092 176.870 0.520 0.000 1.071 327 L CA 2.784 57.857 54.840 0.388 0.000 0.749 327 L CB -2.148 40.143 42.059 0.386 0.000 0.890 327 L HN 0.651 nan 8.230 nan 0.000 0.431 328 T N -4.444 110.421 114.554 0.519 0.000 2.643 328 T HA -0.209 4.141 4.350 0.001 0.000 0.264 328 T C 1.845 176.777 174.700 0.387 0.000 1.045 328 T CA 1.939 64.328 62.100 0.481 0.000 1.155 328 T CB -1.045 68.127 68.868 0.507 0.000 0.863 328 T HN 0.202 nan 8.240 nan 0.000 0.420 329 T N 2.156 116.912 114.554 0.337 0.000 2.737 329 T HA -0.005 4.346 4.350 0.001 0.000 0.269 329 T C 2.352 177.176 174.700 0.207 0.000 1.040 329 T CA 1.402 63.669 62.100 0.279 0.000 1.142 329 T CB -0.787 68.235 68.868 0.258 0.000 0.861 329 T HN 0.634 nan 8.240 nan 0.000 0.456 330 A N 0.844 123.821 122.820 0.261 0.000 1.968 330 A HA 0.271 4.591 4.320 0.001 0.000 0.217 330 A C 2.550 180.385 177.584 0.419 0.000 1.169 330 A CA 1.491 53.721 52.037 0.321 0.000 0.638 330 A CB -0.920 18.300 19.000 0.368 0.000 0.812 330 A HN 0.511 nan 8.150 nan 0.000 0.446 331 G N -0.581 108.419 108.800 0.333 0.000 2.408 331 G HA2 -0.051 3.909 3.960 0.001 0.000 0.215 331 G HA3 -0.051 3.909 3.960 0.001 0.000 0.215 331 G C 1.528 176.439 174.900 0.018 0.000 1.156 331 G CA 0.690 45.824 45.100 0.058 0.000 0.793 331 G HN 0.375 nan 8.290 nan 0.000 0.535 332 L N -0.297 120.995 121.223 0.115 0.000 1.989 332 L HA -0.062 4.279 4.340 0.001 0.000 0.211 332 L C 2.756 179.659 176.870 0.055 0.000 1.071 332 L CA 1.233 56.115 54.840 0.069 0.000 0.749 332 L CB -0.266 41.878 42.059 0.142 0.000 0.890 332 L HN 0.257 nan 8.230 nan 0.000 0.431 333 L N -0.713 120.564 121.223 0.090 0.000 1.956 333 L HA -0.329 4.011 4.340 0.001 0.000 0.216 333 L C 2.475 179.286 176.870 -0.099 0.000 1.073 333 L CA 2.000 56.894 54.840 0.089 0.000 0.762 333 L CB -1.165 40.954 42.059 0.099 0.000 0.889 333 L HN 0.289 nan 8.230 nan 0.000 0.433 334 Y N 0.394 120.501 120.300 -0.322 0.000 2.102 334 Y HA -0.316 4.234 4.550 0.001 0.000 0.280 334 Y C 2.356 177.787 175.900 -0.782 0.000 1.178 334 Y CA 1.587 59.134 58.100 -0.922 0.000 1.146 334 Y CB -1.074 37.045 38.460 -0.567 0.000 0.968 334 Y HN 0.319 nan 8.280 nan 0.000 0.504 335 A N -0.801 121.765 122.820 -0.424 0.000 1.873 335 A HA -0.243 4.078 4.320 0.001 0.000 0.215 335 A C 2.296 179.697 177.584 -0.305 0.000 1.186 335 A CA 1.419 53.208 52.037 -0.413 0.000 0.616 335 A CB -1.687 17.165 19.000 -0.247 0.000 0.823 335 A HN 0.647 nan 8.150 nan 0.000 0.442 336 Y N 0.591 120.670 120.300 -0.367 0.000 2.256 336 Y HA -0.127 4.423 4.550 0.001 0.000 0.288 336 Y C 2.498 177.990 175.900 -0.680 0.000 1.155 336 Y CA 1.147 58.925 58.100 -0.536 0.000 1.203 336 Y CB -0.197 38.082 38.460 -0.302 0.000 0.980 336 Y HN 0.360 nan 8.280 nan 0.000 0.530 337 A N -0.287 121.986 122.820 -0.911 0.000 1.825 337 A HA -0.167 4.153 4.320 0.001 0.000 0.214 337 A C 2.228 179.388 177.584 -0.708 0.000 1.206 337 A CA 2.012 53.278 52.037 -1.285 0.000 0.609 337 A CB -1.398 16.598 19.000 -1.673 0.000 0.851 337 A HN 0.266 nan 8.150 nan 0.000 0.445 338 V N 0.333 119.883 119.914 -0.605 0.000 2.428 338 V HA -0.288 3.832 4.120 0.001 0.000 0.255 338 V C 2.652 178.531 176.094 -0.359 0.000 1.080 338 V CA 2.193 64.242 62.300 -0.419 0.000 1.083 338 V CB -1.587 29.947 31.823 -0.481 0.000 0.665 338 V HN 0.675 nan 8.190 nan 0.000 0.461 339 G N -0.327 108.206 108.800 -0.445 0.000 2.396 339 G HA2 -0.182 3.779 3.960 0.001 0.000 0.214 339 G HA3 -0.182 3.779 3.960 0.001 0.000 0.214 339 G C 1.823 176.488 174.900 -0.392 0.000 1.166 339 G CA 1.095 45.990 45.100 -0.342 0.000 0.793 339 G HN 0.661 nan 8.290 nan 0.000 0.533 340 S N 0.284 115.620 115.700 -0.606 0.000 2.421 340 S HA 0.068 4.539 4.470 0.001 0.000 0.224 340 S C 1.401 175.842 174.600 -0.264 0.000 1.035 340 S CA 0.826 58.731 58.200 -0.491 0.000 0.953 340 S CB -0.191 62.554 63.200 -0.759 0.000 0.810 340 S HN 0.499 nan 8.310 nan 0.000 0.497 341 S N 1.983 117.553 115.700 -0.217 0.000 2.543 341 S HA 0.796 5.267 4.470 0.001 0.000 0.299 341 S C 0.080 174.624 174.600 -0.092 0.000 1.125 341 S CA -0.580 57.560 58.200 -0.100 0.000 1.098 341 S CB 0.573 63.772 63.200 -0.001 0.000 1.063 341 S HN 0.663 nan 8.310 nan 0.000 0.493 342 A N 3.232 126.001 122.820 -0.084 0.000 2.386 342 A HA 0.294 4.614 4.320 0.001 0.000 0.246 342 A C 0.997 178.551 177.584 -0.050 0.000 1.089 342 A CA -0.348 51.646 52.037 -0.072 0.000 0.790 342 A CB 0.043 19.007 19.000 -0.060 0.000 1.042 342 A HN 0.822 nan 8.150 nan 0.000 0.497 343 D N 0.036 120.407 120.400 -0.048 0.000 2.098 343 D HA -0.017 4.624 4.640 0.001 0.000 0.207 343 D C 0.144 176.427 176.300 -0.028 0.000 0.979 343 D CA 0.844 54.824 54.000 -0.034 0.000 0.878 343 D CB -0.349 40.429 40.800 -0.037 0.000 1.028 343 D HN 0.359 nan 8.370 nan 0.000 0.452 344 L N 0.033 121.237 121.223 -0.030 0.000 2.728 344 L HA -0.149 4.192 4.340 0.001 0.000 0.527 344 L C -0.765 176.092 176.870 -0.022 0.000 1.002 344 L CA 0.242 55.066 54.840 -0.025 0.000 1.273 344 L CB -1.573 40.471 42.059 -0.024 0.000 1.435 344 L HN 0.558 nan 8.230 nan 0.000 0.711 345 A N 4.207 127.012 122.820 -0.025 0.000 2.562 345 A HA 0.425 4.745 4.320 0.001 0.000 0.305 345 A C -0.313 177.248 177.584 -0.037 0.000 1.059 345 A CA -0.378 51.643 52.037 -0.026 0.000 0.835 345 A CB 1.084 20.066 19.000 -0.030 0.000 1.299 345 A HN 0.704 nan 8.150 nan 0.000 0.392 346 Q N 1.164 120.947 119.800 -0.028 0.000 2.304 346 Q HA 0.125 4.465 4.340 0.001 0.000 0.301 346 Q C 0.295 176.243 176.000 -0.086 0.000 1.063 346 Q CA 0.592 56.375 55.803 -0.033 0.000 0.947 346 Q CB 0.532 29.261 28.738 -0.015 0.000 1.201 346 Q HN 0.716 nan 8.270 nan 0.000 0.389 347 Q N 2.857 122.574 119.800 -0.138 0.000 2.532 347 Q HA 0.183 4.523 4.340 0.001 0.000 0.247 347 Q C -0.364 175.283 176.000 -0.587 0.000 0.872 347 Q CA 0.670 56.240 55.803 -0.388 0.000 0.963 347 Q CB 0.693 29.122 28.738 -0.514 0.000 1.159 347 Q HN 0.540 nan 8.270 nan 0.000 0.598 348 F N 0.214 120.161 119.950 -0.006 0.000 2.598 348 F HA 0.546 5.073 4.527 0.001 0.000 0.327 348 F C 0.510 176.305 175.800 -0.009 0.000 1.057 348 F CA -0.983 57.013 58.000 -0.006 0.000 0.957 348 F CB 1.664 40.659 39.000 -0.008 0.000 1.278 348 F HN 0.116 nan 8.300 nan 0.000 0.484 349 C N -1.398 118.019 119.300 0.194 0.000 3.254 349 C HA 0.834 5.294 4.460 0.001 0.000 0.374 349 C C -1.124 173.903 174.990 0.063 0.000 1.710 349 C CA -0.975 58.097 59.018 0.090 0.000 1.149 349 C CB 1.412 29.179 27.740 0.045 0.000 2.019 349 C HN 0.660 nan 8.230 nan 0.000 0.427 350 V N 1.267 121.199 119.914 0.030 0.000 2.637 350 V HA 0.667 4.788 4.120 0.001 0.000 0.296 350 V C 1.179 177.276 176.094 0.006 0.000 1.118 350 V CA 0.591 62.902 62.300 0.018 0.000 1.230 350 V CB -0.326 31.502 31.823 0.009 0.000 1.360 350 V HN 2.419 nan 8.190 nan 0.000 0.620 351 G N 1.839 110.644 108.800 0.009 0.000 2.284 351 G HA2 -0.278 3.682 3.960 0.001 0.000 0.261 351 G HA3 -0.278 3.682 3.960 0.001 0.000 0.261 351 G C 0.064 174.950 174.900 -0.022 0.000 0.997 351 G CA 0.584 45.685 45.100 0.002 0.000 0.621 351 G HN 0.824 nan 8.290 nan 0.000 0.534 352 D N 0.784 121.163 120.400 -0.034 0.000 2.414 352 D HA 0.536 5.176 4.640 0.001 0.000 0.232 352 D C -0.088 176.160 176.300 -0.086 0.000 1.070 352 D CA -0.383 53.572 54.000 -0.075 0.000 0.839 352 D CB -0.085 40.679 40.800 -0.060 0.000 1.079 352 D HN 0.736 nan 8.370 nan 0.000 0.521 353 N N 1.007 119.613 118.700 -0.156 0.000 2.277 353 N HA 0.218 4.958 4.740 0.001 0.000 0.286 353 N C -1.009 174.371 175.510 -0.218 0.000 1.140 353 N CA -1.170 51.802 53.050 -0.130 0.000 0.799 353 N CB 1.803 40.263 38.487 -0.046 0.000 1.596 353 N HN 0.071 nan 8.380 nan 0.000 0.473 354 K N 2.425 122.761 120.400 -0.107 0.000 2.336 354 K HA 0.022 4.343 4.320 0.001 0.000 0.290 354 K C -0.943 175.683 176.600 0.043 0.000 1.067 354 K CA -0.178 56.062 56.287 -0.080 0.000 0.962 354 K CB -0.036 32.447 32.500 -0.028 0.000 1.008 354 K HN 0.665 nan 8.250 nan 0.000 0.467 355 Y N 3.898 124.193 120.300 -0.009 0.000 2.680 355 Y HA -0.130 4.421 4.550 0.001 0.000 0.356 355 Y C 2.145 178.039 175.900 -0.010 0.000 1.122 355 Y CA -0.458 57.636 58.100 -0.010 0.000 1.509 355 Y CB 0.476 38.932 38.460 -0.008 0.000 1.245 355 Y HN 0.792 nan 8.280 nan 0.000 0.513 356 T N 3.448 118.089 114.554 0.144 0.000 2.624 356 T HA -0.175 4.175 4.350 0.001 0.000 0.266 356 T C -1.295 173.438 174.700 0.055 0.000 1.050 356 T CA 0.511 62.653 62.100 0.070 0.000 1.163 356 T CB -0.947 67.945 68.868 0.041 0.000 0.861 356 T HN 0.300 nan 8.240 nan 0.000 0.443 357 P HA 0.204 nan 4.420 nan 0.000 0.269 357 P C 0.114 177.438 177.300 0.041 0.000 1.209 357 P CA 0.019 63.138 63.100 0.032 0.000 0.776 357 P CB 0.511 32.220 31.700 0.015 0.000 0.876 358 D N 1.335 121.750 120.400 0.024 0.000 3.136 358 D HA 0.048 4.689 4.640 0.001 0.000 0.254 358 D C -0.126 176.183 176.300 0.015 0.000 1.563 358 D CA 0.429 54.443 54.000 0.022 0.000 1.225 358 D CB -0.092 40.717 40.800 0.014 0.000 1.079 358 D HN 0.223 nan 8.370 nan 0.000 0.314 359 D N -0.428 119.976 120.400 0.008 0.000 2.636 359 D HA 0.160 4.801 4.640 0.001 0.000 0.270 359 D C -0.598 175.702 176.300 -0.001 0.000 1.430 359 D CA -0.113 53.889 54.000 0.003 0.000 0.796 359 D CB 0.841 41.643 40.800 0.002 0.000 1.117 359 D HN -0.144 nan 8.370 nan 0.000 0.480 360 S N 1.028 116.728 115.700 -0.001 0.000 3.217 360 S HA -0.234 4.237 4.470 0.001 0.000 0.324 360 S C 1.153 175.746 174.600 -0.013 0.000 0.758 360 S CA 1.141 59.337 58.200 -0.006 0.000 1.284 360 S CB -1.452 61.745 63.200 -0.004 0.000 0.799 360 S HN 0.611 nan 8.310 nan 0.000 0.409 361 T N -0.944 113.602 114.554 -0.013 0.000 3.133 361 T HA 0.578 4.929 4.350 0.001 0.000 0.329 361 T C 0.731 175.415 174.700 -0.027 0.000 1.248 361 T CA -0.103 61.986 62.100 -0.017 0.000 0.933 361 T CB 0.588 69.449 68.868 -0.012 0.000 1.943 361 T HN 0.418 nan 8.240 nan 0.000 0.572 362 G N -0.918 107.865 108.800 -0.028 0.000 2.368 362 G HA2 0.530 4.491 3.960 0.001 0.000 0.320 362 G HA3 0.530 4.491 3.960 0.001 0.000 0.320 362 G C 0.767 175.650 174.900 -0.027 0.000 1.158 362 G CA -0.312 44.764 45.100 -0.040 0.000 0.912 362 G HN 0.903 nan 8.290 nan 0.000 0.456 363 G N 1.791 110.571 108.800 -0.033 0.000 2.770 363 G HA2 -0.126 3.834 3.960 0.001 0.000 0.212 363 G HA3 -0.126 3.834 3.960 0.001 0.000 0.212 363 G C 1.189 176.086 174.900 -0.004 0.000 1.357 363 G CA 0.095 45.184 45.100 -0.019 0.000 0.837 363 G HN 0.608 nan 8.290 nan 0.000 0.610 364 L N 2.306 123.531 121.223 0.003 0.000 3.168 364 L HA 0.104 4.445 4.340 0.001 0.000 0.253 364 L C 2.044 178.930 176.870 0.026 0.000 1.384 364 L CA 0.337 55.189 54.840 0.020 0.000 1.131 364 L CB -1.463 40.618 42.059 0.037 0.000 1.552 364 L HN 0.604 nan 8.230 nan 0.000 0.431 365 T N -0.946 113.617 114.554 0.015 0.000 1.843 365 T HA -0.447 3.903 4.350 0.001 0.000 0.104 365 T C 0.992 175.712 174.700 0.034 0.000 1.817 365 T CA 2.371 64.482 62.100 0.017 0.000 0.783 365 T CB -0.669 68.208 68.868 0.014 0.000 0.774 365 T HN 0.501 nan 8.240 nan 0.000 0.404 366 T N 1.153 115.732 114.554 0.041 0.000 2.907 366 T HA 0.356 4.707 4.350 0.001 0.000 0.298 366 T C 0.717 175.475 174.700 0.096 0.000 1.017 366 T CA 0.707 62.842 62.100 0.057 0.000 1.118 366 T CB -0.155 68.735 68.868 0.037 0.000 0.948 366 T HN 0.725 nan 8.240 nan 0.000 0.531 367 N N 0.437 119.224 118.700 0.146 0.000 2.809 367 N HA -0.185 4.556 4.740 0.001 0.000 0.244 367 N C -0.048 175.684 175.510 0.371 0.000 1.018 367 N CA 1.154 54.355 53.050 0.252 0.000 0.917 367 N CB -1.590 36.978 38.487 0.134 0.000 1.130 367 N HN 0.840 nan 8.380 nan 0.000 0.591 368 A N 0.978 123.918 122.820 0.199 0.000 2.451 368 A HA 0.401 4.721 4.320 0.001 0.000 0.266 368 A C -1.713 175.834 177.584 -0.062 0.000 1.119 368 A CA -0.667 51.420 52.037 0.082 0.000 0.786 368 A CB 0.225 19.232 19.000 0.012 0.000 1.061 368 A HN 0.085 nan 8.150 nan 0.000 0.503 369 P HA 0.319 nan 4.420 nan 0.000 0.278 369 P C -2.594 174.071 177.300 -1.058 0.000 1.238 369 P CA -1.295 61.023 63.100 -1.304 0.000 0.794 369 P CB -0.042 30.908 31.700 -1.250 0.000 0.955 370 P HA -0.020 nan 4.420 nan 0.000 0.271 370 P C 1.097 178.053 177.300 -0.573 0.000 1.228 370 P CA 0.216 62.766 63.100 -0.916 0.000 0.797 370 P CB 0.374 31.354 31.700 -1.201 0.000 0.914 371 Q N 0.095 119.719 119.800 -0.293 0.000 1.922 371 Q HA 0.047 4.388 4.340 0.001 0.000 0.201 371 Q C 1.629 177.626 176.000 -0.006 0.000 0.979 371 Q CA 1.604 57.333 55.803 -0.124 0.000 0.841 371 Q CB -0.800 27.890 28.738 -0.081 0.000 0.903 371 Q HN 0.641 nan 8.270 nan 0.000 0.431 372 G N 0.060 108.898 108.800 0.062 0.000 3.137 372 G HA2 0.224 4.184 3.960 0.001 0.000 0.163 372 G HA3 0.224 4.184 3.960 0.001 0.000 0.163 372 G C -0.122 174.990 174.900 0.353 0.000 1.602 372 G CA -0.529 44.660 45.100 0.149 0.000 1.067 372 G HN 0.102 nan 8.290 nan 0.000 0.568 373 R N 0.202 120.901 120.500 0.331 0.000 2.903 373 R HA 0.248 4.589 4.340 0.001 0.000 0.363 373 R C -1.210 175.415 176.300 0.542 0.000 1.161 373 R CA -0.256 56.113 56.100 0.448 0.000 1.109 373 R CB 0.555 31.009 30.300 0.257 0.000 1.399 373 R HN 0.412 nan 8.270 nan 0.000 0.587 374 D N -0.328 120.369 120.400 0.495 0.000 2.264 374 D HA 0.069 4.710 4.640 0.001 0.000 0.250 374 D C 1.401 177.851 176.300 0.249 0.000 1.113 374 D CA -0.310 53.869 54.000 0.299 0.000 0.871 374 D CB 1.573 42.462 40.800 0.149 0.000 1.167 374 D HN -0.162 nan 8.370 nan 0.000 0.447 375 V N 3.407 123.202 119.914 -0.199 0.000 2.332 375 V HA -0.232 3.888 4.120 0.001 0.000 0.248 375 V C 2.133 178.068 176.094 -0.264 0.000 1.055 375 V CA 1.479 63.351 62.300 -0.714 0.000 1.038 375 V CB -0.625 30.681 31.823 -0.861 0.000 0.651 375 V HN 0.599 nan 8.190 nan 0.000 0.450 376 V N -0.434 119.413 119.914 -0.112 0.000 2.379 376 V HA -0.179 3.942 4.120 0.001 0.000 0.245 376 V C 2.390 178.513 176.094 0.049 0.000 1.044 376 V CA 1.660 63.941 62.300 -0.031 0.000 1.036 376 V CB -0.749 31.058 31.823 -0.026 0.000 0.664 376 V HN 0.531 nan 8.190 nan 0.000 0.453 377 E N -0.628 119.609 120.200 0.062 0.000 2.058 377 E HA -0.263 4.088 4.350 0.001 0.000 0.194 377 E C 2.058 178.710 176.600 0.086 0.000 0.997 377 E CA 2.117 58.535 56.400 0.030 0.000 0.801 377 E CB -0.217 29.457 29.700 -0.043 0.000 0.746 377 E HN 0.722 nan 8.360 nan 0.000 0.450 378 W N 1.010 122.396 121.300 0.143 0.000 2.408 378 W HA -0.053 4.607 4.660 0.001 0.000 0.311 378 W C 2.275 179.014 176.519 0.366 0.000 1.190 378 W CA 0.358 57.883 57.345 0.300 0.000 1.321 378 W CB -0.561 29.122 29.460 0.372 0.000 1.143 378 W HN 0.043 nan 8.180 nan 0.000 0.501 379 L N 0.098 121.555 121.223 0.390 0.000 2.021 379 L HA -0.239 4.101 4.340 0.001 0.000 0.215 379 L C 2.537 179.594 176.870 0.312 0.000 1.074 379 L CA 1.830 56.836 54.840 0.276 0.000 0.760 379 L CB -1.193 40.908 42.059 0.070 0.000 0.889 379 L HN 0.179 nan 8.230 nan 0.000 0.433 380 G N -1.381 107.561 108.800 0.237 0.000 2.404 380 G HA2 -0.347 3.614 3.960 0.001 0.000 0.215 380 G HA3 -0.347 3.614 3.960 0.001 0.000 0.215 380 G C 1.213 176.248 174.900 0.225 0.000 1.174 380 G CA 0.592 45.800 45.100 0.179 0.000 0.780 380 G HN 0.596 nan 8.290 nan 0.000 0.537 381 W N 0.493 121.851 121.300 0.097 0.000 2.364 381 W HA -0.002 4.659 4.660 0.001 0.000 0.281 381 W C 1.937 178.578 176.519 0.204 0.000 1.219 381 W CA 1.079 58.476 57.345 0.086 0.000 1.220 381 W CB -0.226 29.220 29.460 -0.023 0.000 1.127 381 W HN 0.113 nan 8.180 nan 0.000 0.556 382 F N 1.390 121.440 119.950 0.167 0.000 2.098 382 F HA -0.116 4.412 4.527 0.001 0.000 0.294 382 F C 2.487 178.227 175.800 -0.101 0.000 1.107 382 F CA 2.121 60.111 58.000 -0.016 0.000 1.234 382 F CB -0.756 38.386 39.000 0.237 0.000 1.002 382 F HN -0.248 nan 8.300 nan 0.000 0.472 383 E N 0.393 120.666 120.200 0.121 0.000 2.136 383 E HA -0.317 4.033 4.350 0.001 0.000 0.202 383 E C 1.850 178.362 176.600 -0.146 0.000 1.019 383 E CA 1.974 58.371 56.400 -0.005 0.000 0.819 383 E CB -0.582 29.147 29.700 0.049 0.000 0.739 383 E HN 0.467 nan 8.360 nan 0.000 0.458 384 D N 0.310 120.598 120.400 -0.188 0.000 2.092 384 D HA -0.148 4.492 4.640 0.001 0.000 0.193 384 D C 1.299 177.373 176.300 -0.376 0.000 0.994 384 D CA 1.036 54.880 54.000 -0.261 0.000 0.828 384 D CB -0.120 40.494 40.800 -0.310 0.000 0.963 384 D HN -0.029 nan 8.370 nan 0.000 0.450 385 Q N 0.167 119.605 119.800 -0.604 0.000 2.283 385 Q HA 0.181 4.521 4.340 0.001 0.000 0.223 385 Q C -0.531 175.177 176.000 -0.486 0.000 0.918 385 Q CA 0.115 55.562 55.803 -0.592 0.000 0.952 385 Q CB -0.971 27.279 28.738 -0.814 0.000 1.030 385 Q HN 0.313 nan 8.270 nan 0.000 0.452 386 N N 0.231 118.711 118.700 -0.367 0.000 2.782 386 N HA -0.242 4.499 4.740 0.001 0.000 0.251 386 N C -1.080 174.226 175.510 -0.339 0.000 1.101 386 N CA 0.441 53.328 53.050 -0.273 0.000 0.764 386 N CB -0.582 37.783 38.487 -0.203 0.000 1.122 386 N HN 0.332 nan 8.380 nan 0.000 0.561 387 R N -0.926 119.238 120.500 -0.560 0.000 3.158 387 R HA -0.213 4.127 4.340 0.001 0.000 0.244 387 R C -0.593 175.358 176.300 -0.583 0.000 0.900 387 R CA 1.132 56.801 56.100 -0.718 0.000 0.618 387 R CB -1.290 28.982 30.300 -0.046 0.000 1.061 387 R HN 0.451 nan 8.270 nan 0.000 0.471 388 K N 0.663 120.547 120.400 -0.861 0.000 2.571 388 K HA 0.250 4.570 4.320 0.001 0.000 0.252 388 K C -2.642 173.850 176.600 -0.180 0.000 0.956 388 K CA -1.834 54.301 56.287 -0.254 0.000 0.822 388 K CB 1.897 34.306 32.500 -0.152 0.000 1.286 388 K HN -0.215 nan 8.250 nan 0.000 0.439 389 P HA -0.070 nan 4.420 nan 0.000 0.261 389 P C -0.011 177.326 177.300 0.063 0.000 1.183 389 P CA 0.191 63.411 63.100 0.199 0.000 0.761 389 P CB 0.342 32.189 31.700 0.245 0.000 0.785 390 T N 1.695 116.279 114.554 0.050 0.000 2.766 390 T HA 0.180 4.530 4.350 0.001 0.000 0.295 390 T C -1.711 173.006 174.700 0.028 0.000 1.024 390 T CA -1.263 60.854 62.100 0.028 0.000 1.018 390 T CB -0.131 68.793 68.868 0.093 0.000 1.002 390 T HN 0.147 nan 8.240 nan 0.000 0.532 391 P HA 0.037 nan 4.420 nan 0.000 0.217 391 P C 1.137 178.462 177.300 0.042 0.000 1.154 391 P CA 0.891 64.016 63.100 0.041 0.000 0.841 391 P CB -0.053 31.674 31.700 0.045 0.000 0.788 392 D N -0.176 120.259 120.400 0.058 0.000 2.117 392 D HA -0.169 4.471 4.640 0.001 0.000 0.197 392 D C 1.883 178.185 176.300 0.003 0.000 0.987 392 D CA 1.266 55.316 54.000 0.084 0.000 0.829 392 D CB -0.531 40.369 40.800 0.166 0.000 0.961 392 D HN 0.085 nan 8.370 nan 0.000 0.460 393 M N -1.352 118.092 119.600 -0.260 0.000 2.254 393 M HA 0.013 4.494 4.480 0.001 0.000 0.265 393 M C 2.008 178.201 176.300 -0.177 0.000 1.066 393 M CA 1.017 55.938 55.300 -0.632 0.000 1.123 393 M CB -0.220 31.634 32.600 -1.244 0.000 1.388 393 M HN 0.003 nan 8.290 nan 0.000 0.425 394 M N 0.976 120.536 119.600 -0.066 0.000 2.254 394 M HA -0.093 4.388 4.480 0.001 0.000 0.265 394 M C 2.181 178.485 176.300 0.007 0.000 1.066 394 M CA 1.718 57.018 55.300 0.000 0.000 1.123 394 M CB -0.325 32.319 32.600 0.073 0.000 1.388 394 M HN 0.352 nan 8.290 nan 0.000 0.425 395 Q N -1.137 118.687 119.800 0.038 0.000 2.167 395 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 395 Q C 1.860 177.897 176.000 0.061 0.000 0.970 395 Q CA 1.824 57.660 55.803 0.055 0.000 0.855 395 Q CB -0.633 28.151 28.738 0.078 0.000 0.911 395 Q HN 0.720 nan 8.270 nan 0.000 0.438 396 Y N -0.348 119.925 120.300 -0.044 0.000 2.145 396 Y HA -0.247 4.303 4.550 0.001 0.000 0.286 396 Y C 2.003 177.827 175.900 -0.127 0.000 1.145 396 Y CA 1.679 59.763 58.100 -0.028 0.000 1.148 396 Y CB -0.295 38.216 38.460 0.084 0.000 0.981 396 Y HN 0.197 nan 8.280 nan 0.000 0.507 397 A N 0.315 122.995 122.820 -0.233 0.000 1.908 397 A HA -0.258 4.062 4.320 0.001 0.000 0.218 397 A C 2.241 179.637 177.584 -0.312 0.000 1.181 397 A CA 2.044 53.754 52.037 -0.545 0.000 0.627 397 A CB -0.775 17.446 19.000 -1.298 0.000 0.818 397 A HN 0.542 nan 8.150 nan 0.000 0.445 398 K N -0.527 119.789 120.400 -0.140 0.000 2.026 398 K HA -0.147 4.173 4.320 0.001 0.000 0.208 398 K C 2.306 178.860 176.600 -0.078 0.000 1.048 398 K CA 1.377 57.646 56.287 -0.030 0.000 0.929 398 K CB -0.207 32.303 32.500 0.016 0.000 0.713 398 K HN 0.420 nan 8.250 nan 0.000 0.439 399 R N -0.205 120.222 120.500 -0.122 0.000 2.127 399 R HA -0.124 4.217 4.340 0.001 0.000 0.238 399 R C 2.242 178.430 176.300 -0.186 0.000 1.134 399 R CA 1.246 57.265 56.100 -0.135 0.000 0.975 399 R CB -0.266 29.953 30.300 -0.134 0.000 0.865 399 R HN 0.256 nan 8.270 nan 0.000 0.447 400 A N 0.468 123.117 122.820 -0.285 0.000 2.014 400 A HA -0.065 4.256 4.320 0.001 0.000 0.218 400 A C 2.115 179.606 177.584 -0.155 0.000 1.163 400 A CA 1.412 53.281 52.037 -0.280 0.000 0.652 400 A CB -0.018 18.735 19.000 -0.412 0.000 0.808 400 A HN 0.268 nan 8.150 nan 0.000 0.449 401 V N -2.745 117.111 119.914 -0.097 0.000 3.307 401 V HA 0.244 4.365 4.120 0.001 0.000 0.244 401 V C 1.269 177.352 176.094 -0.018 0.000 1.196 401 V CA 0.364 62.648 62.300 -0.027 0.000 1.132 401 V CB -1.198 30.660 31.823 0.057 0.000 0.875 401 V HN 0.549 nan 8.190 nan 0.000 0.468 402 M N 1.843 121.431 119.600 -0.021 0.000 2.198 402 M HA 0.261 4.742 4.480 0.001 0.000 0.292 402 M C 1.302 177.584 176.300 -0.029 0.000 1.150 402 M CA 1.260 56.549 55.300 -0.019 0.000 1.168 402 M CB -0.055 32.535 32.600 -0.018 0.000 1.388 402 M HN 1.007 nan 8.290 nan 0.000 0.447 403 S N -1.620 114.066 115.700 -0.024 0.000 3.011 403 S HA -0.176 4.294 4.470 0.001 0.000 0.278 403 S C -0.155 174.428 174.600 -0.028 0.000 1.300 403 S CA 1.089 59.274 58.200 -0.026 0.000 1.248 403 S CB -2.380 60.801 63.200 -0.031 0.000 1.517 403 S HN 0.725 nan 8.310 nan 0.000 0.685 404 L N 1.188 122.395 121.223 -0.027 0.000 2.397 404 L HA 0.583 4.923 4.340 0.001 0.000 0.271 404 L C 0.553 177.411 176.870 -0.020 0.000 1.148 404 L CA 0.094 54.919 54.840 -0.026 0.000 0.825 404 L CB 1.221 43.266 42.059 -0.023 0.000 1.117 404 L HN 0.462 nan 8.230 nan 0.000 0.456 405 Q N 0.305 120.093 119.800 -0.019 0.000 2.544 405 Q HA 0.546 4.886 4.340 0.001 0.000 0.291 405 Q C -0.058 175.933 176.000 -0.014 0.000 1.068 405 Q CA -0.002 55.791 55.803 -0.015 0.000 0.785 405 Q CB 2.184 30.913 28.738 -0.015 0.000 1.481 405 Q HN 0.717 nan 8.270 nan 0.000 0.430 406 G N 1.174 109.967 108.800 -0.012 0.000 2.256 406 G HA2 -0.222 3.739 3.960 0.001 0.000 0.272 406 G HA3 -0.222 3.739 3.960 0.001 0.000 0.272 406 G C -0.708 174.186 174.900 -0.010 0.000 1.076 406 G CA -0.046 45.047 45.100 -0.011 0.000 0.882 406 G HN 0.347 nan 8.290 nan 0.000 0.497 407 L N 0.545 121.763 121.223 -0.007 0.000 2.261 407 L HA 0.383 4.723 4.340 0.001 0.000 0.289 407 L C 1.434 178.305 176.870 0.001 0.000 1.059 407 L CA -0.770 54.068 54.840 -0.003 0.000 0.816 407 L CB 0.632 42.689 42.059 -0.003 0.000 1.191 407 L HN 0.267 nan 8.230 nan 0.000 0.431 408 R N 1.931 122.433 120.500 0.003 0.000 2.738 408 R HA 0.124 4.464 4.340 0.001 0.000 0.268 408 R C 0.001 176.310 176.300 0.016 0.000 1.062 408 R CA -0.217 55.888 56.100 0.008 0.000 1.158 408 R CB 0.683 30.988 30.300 0.008 0.000 1.046 408 R HN 0.527 nan 8.270 nan 0.000 0.493 409 E N 1.142 121.353 120.200 0.018 0.000 2.283 409 E HA 0.027 4.377 4.350 0.001 0.000 0.271 409 E C -0.401 176.221 176.600 0.038 0.000 1.031 409 E CA -0.518 55.897 56.400 0.024 0.000 0.868 409 E CB 0.691 30.401 29.700 0.017 0.000 1.094 409 E HN 0.312 nan 8.360 nan 0.000 0.401 410 K N 1.319 121.748 120.400 0.048 0.000 3.071 410 K HA -0.146 4.174 4.320 0.001 0.000 0.265 410 K C -0.934 175.716 176.600 0.084 0.000 1.060 410 K CA 1.046 57.374 56.287 0.069 0.000 0.767 410 K CB -1.894 30.643 32.500 0.062 0.000 1.241 410 K HN 0.758 nan 8.250 nan 0.000 0.486 411 T N -2.392 112.211 114.554 0.082 0.000 2.950 411 T HA 0.540 4.891 4.350 0.001 0.000 0.288 411 T C 1.523 176.286 174.700 0.105 0.000 1.035 411 T CA -0.462 61.687 62.100 0.082 0.000 1.028 411 T CB 1.282 70.180 68.868 0.049 0.000 1.109 411 T HN 0.131 nan 8.240 nan 0.000 0.514 412 I N -0.788 119.820 120.570 0.064 0.000 2.830 412 I HA 0.278 4.448 4.170 0.001 0.000 0.263 412 I C 2.140 178.284 176.117 0.046 0.000 1.230 412 I CA 0.788 62.098 61.300 0.018 0.000 1.480 412 I CB -1.148 36.736 38.000 -0.192 0.000 1.095 412 I HN 0.744 nan 8.210 nan 0.000 0.455 413 G N 1.300 110.117 108.800 0.029 0.000 2.414 413 G HA2 -0.287 3.674 3.960 0.001 0.000 0.215 413 G HA3 -0.287 3.674 3.960 0.001 0.000 0.215 413 G C 1.697 176.628 174.900 0.052 0.000 1.188 413 G CA 0.897 46.012 45.100 0.025 0.000 0.783 413 G HN 0.505 nan 8.290 nan 0.000 0.537 414 K N -0.767 119.668 120.400 0.058 0.000 2.148 414 K HA -0.099 4.221 4.320 0.001 0.000 0.204 414 K C 2.103 178.732 176.600 0.048 0.000 1.050 414 K CA 0.939 57.250 56.287 0.040 0.000 0.942 414 K CB -0.384 32.136 32.500 0.034 0.000 0.724 414 K HN 0.363 nan 8.250 nan 0.000 0.446 415 Y N 0.702 120.989 120.300 -0.022 0.000 2.114 415 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 415 Y C 2.059 177.925 175.900 -0.057 0.000 1.143 415 Y CA 1.900 59.979 58.100 -0.035 0.000 1.135 415 Y CB -0.632 37.839 38.460 0.019 0.000 0.980 415 Y HN 0.133 nan 8.280 nan 0.000 0.499 416 A N 0.393 123.345 122.820 0.220 0.000 1.908 416 A HA -0.257 4.064 4.320 0.001 0.000 0.218 416 A C 2.310 179.923 177.584 0.047 0.000 1.181 416 A CA 2.103 54.246 52.037 0.177 0.000 0.627 416 A CB -0.846 18.295 19.000 0.234 0.000 0.818 416 A HN 0.561 nan 8.150 nan 0.000 0.445 417 K N -0.358 120.050 120.400 0.014 0.000 2.057 417 K HA -0.095 4.226 4.320 0.001 0.000 0.207 417 K C 2.164 178.720 176.600 -0.074 0.000 1.049 417 K CA 1.529 57.814 56.287 -0.003 0.000 0.931 417 K CB -0.165 32.330 32.500 -0.009 0.000 0.714 417 K HN 0.425 nan 8.250 nan 0.000 0.440 418 S N 0.585 116.190 115.700 -0.159 0.000 2.402 418 S HA -0.130 4.341 4.470 0.001 0.000 0.229 418 S C 1.677 176.091 174.600 -0.310 0.000 1.021 418 S CA 1.371 59.442 58.200 -0.214 0.000 0.974 418 S CB -0.118 62.936 63.200 -0.243 0.000 0.800 418 S HN 0.376 nan 8.310 nan 0.000 0.484 419 E N 0.294 120.195 120.200 -0.499 0.000 2.170 419 E HA 0.080 4.430 4.350 0.001 0.000 0.191 419 E C 1.094 177.338 176.600 -0.593 0.000 0.981 419 E CA 1.007 56.995 56.400 -0.687 0.000 0.830 419 E CB -0.035 29.024 29.700 -1.068 0.000 0.775 419 E HN 0.612 nan 8.360 nan 0.000 0.470 420 F N -0.809 119.098 119.950 -0.072 0.000 2.712 420 F HA 0.234 4.761 4.527 0.001 0.000 0.297 420 F C 0.589 176.367 175.800 -0.036 0.000 1.114 420 F CA -0.539 57.441 58.000 -0.034 0.000 1.305 420 F CB 0.659 39.647 39.000 -0.019 0.000 1.086 420 F HN -0.155 nan 8.300 nan 0.000 0.599 421 D N 2.891 123.348 120.400 0.095 0.000 2.468 421 D HA 0.253 4.894 4.640 0.001 0.000 0.218 421 D C -0.352 175.956 176.300 0.013 0.000 1.155 421 D CA 0.226 54.253 54.000 0.045 0.000 0.924 421 D CB -0.227 40.586 40.800 0.020 0.000 1.029 421 D HN 0.377 nan 8.370 nan 0.000 0.515 422 K N 0.000 120.414 120.400 0.024 0.000 2.780 422 K HA 0.000 4.320 4.320 0.001 0.000 0.191 422 K CA 0.000 56.293 56.287 0.010 0.000 0.838 422 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543