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 3pto_1_C 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 DNKYTPXXXX XXXXTNAPPQ 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 -0.002 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 0.381 120.294 119.914 -0.001 0.000 3.859 3 V HA 0.678 4.798 4.120 0.000 0.000 0.277 3 V C 0.734 176.827 176.094 -0.001 0.000 1.173 3 V CA -0.641 61.658 62.300 -0.001 0.000 0.872 3 V CB 0.959 32.782 31.823 -0.001 0.000 1.240 3 V HN 0.426 nan 8.190 nan 0.000 0.437 4 T N 1.081 115.635 114.554 -0.001 0.000 2.791 4 T HA 0.555 4.905 4.350 0.000 0.000 0.288 4 T C -0.640 174.060 174.700 -0.000 0.000 0.999 4 T CA -0.153 61.947 62.100 -0.000 0.000 0.952 4 T CB 1.120 69.988 68.868 -0.000 0.000 0.938 4 T HN 0.417 nan 8.240 nan 0.000 0.444 5 V N 5.729 125.643 119.914 -0.000 0.000 2.407 5 V HA 0.499 4.620 4.120 0.000 0.000 0.278 5 V C 0.114 176.208 176.094 0.000 0.000 1.037 5 V CA -0.813 61.487 62.300 0.000 0.000 0.900 5 V CB 0.959 32.782 31.823 0.000 0.000 0.983 5 V HN 0.828 nan 8.190 nan 0.000 0.459 6 K N 3.759 124.159 120.400 0.000 0.000 2.316 6 K HA 0.721 5.041 4.320 0.000 0.000 0.251 6 K C -0.508 176.092 176.600 0.001 0.000 0.934 6 K CA -1.053 55.235 56.287 0.000 0.000 0.802 6 K CB 2.297 34.797 32.500 0.000 0.000 1.171 6 K HN 0.491 nan 8.250 nan 0.000 0.426 7 R N 3.966 124.466 120.500 0.001 0.000 2.242 7 R HA 0.103 4.443 4.340 0.000 0.000 0.334 7 R C 1.230 177.531 176.300 0.001 0.000 1.071 7 R CA -0.328 55.772 56.100 0.001 0.000 0.922 7 R CB 0.184 30.485 30.300 0.001 0.000 1.023 7 R HN 1.003 nan 8.270 nan 0.000 0.458 8 I N 4.191 124.761 120.570 0.001 0.000 2.099 8 I HA -0.256 3.914 4.170 0.000 0.000 0.239 8 I C 1.605 177.723 176.117 0.001 0.000 1.066 8 I CA 1.419 62.719 61.300 0.001 0.000 1.324 8 I CB -0.328 37.672 38.000 0.001 0.000 1.037 8 I HN 0.718 nan 8.210 nan 0.000 0.401 9 I N 3.095 123.665 120.570 0.001 0.000 2.147 9 I HA -0.356 3.814 4.170 0.000 0.000 0.245 9 I C 1.547 177.664 176.117 0.001 0.000 1.059 9 I CA 2.589 63.889 61.300 0.001 0.000 1.320 9 I CB -0.864 37.136 38.000 0.001 0.000 1.021 9 I HN 0.833 nan 8.210 nan 0.000 0.415 10 D N -2.012 118.388 120.400 0.001 0.000 2.535 10 D HA 0.035 4.675 4.640 0.000 0.000 0.229 10 D C 0.398 176.698 176.300 0.001 0.000 1.238 10 D CA -0.276 53.725 54.000 0.001 0.000 0.824 10 D CB -1.194 39.607 40.800 0.001 0.000 1.045 10 D HN 0.339 nan 8.370 nan 0.000 0.500 11 N N 1.095 119.795 118.700 0.001 0.000 2.689 11 N HA -0.166 4.574 4.740 0.000 0.000 0.263 11 N C -0.769 174.742 175.510 0.000 0.000 0.987 11 N CA 1.414 54.464 53.050 0.000 0.000 0.782 11 N CB -0.724 37.763 38.487 0.000 0.000 0.903 11 N HN 0.627 nan 8.380 nan 0.000 0.547 12 T N -3.358 111.197 114.554 0.000 0.000 2.940 12 T HA 0.592 4.942 4.350 0.000 0.000 0.288 12 T C 0.540 175.240 174.700 0.000 0.000 1.033 12 T CA -0.887 61.213 62.100 0.000 0.000 1.033 12 T CB 2.355 71.223 68.868 0.001 0.000 1.079 12 T HN -0.070 nan 8.240 nan 0.000 0.496 13 V N 1.964 121.879 119.914 0.000 0.000 2.649 13 V HA 0.476 4.596 4.120 0.000 0.000 0.292 13 V C 0.131 176.225 176.094 0.000 0.000 1.055 13 V CA -0.666 61.635 62.300 0.000 0.000 1.023 13 V CB 1.048 32.871 31.823 0.000 0.000 0.992 13 V HN 0.869 nan 8.190 nan 0.000 0.480 14 I N 3.948 124.519 120.570 0.000 0.000 2.582 14 I HA 0.499 4.669 4.170 0.000 0.000 0.292 14 I C -0.809 175.308 176.117 0.000 0.000 1.066 14 I CA -0.635 60.666 61.300 0.000 0.000 1.053 14 I CB 2.252 40.252 38.000 0.001 0.000 1.241 14 I HN 0.357 nan 8.210 nan 0.000 0.421 15 V N 8.040 127.954 119.914 0.000 0.000 2.233 15 V HA 0.288 4.408 4.120 0.000 0.000 0.261 15 V C -2.139 173.955 176.094 -0.000 0.000 1.076 15 V CA -1.347 60.953 62.300 -0.000 0.000 1.001 15 V CB 0.105 31.928 31.823 -0.000 0.000 1.206 15 V HN 0.596 nan 8.190 nan 0.000 0.468 16 P HA 0.157 nan 4.420 nan 0.000 0.260 16 P C -0.499 176.800 177.300 -0.001 0.000 1.185 16 P CA 0.395 63.495 63.100 -0.000 0.000 0.763 16 P CB 0.481 32.181 31.700 -0.000 0.000 0.776 17 K N 2.721 123.120 120.400 -0.001 0.000 2.512 17 K HA 0.776 5.096 4.320 0.000 0.000 0.263 17 K C -0.888 175.711 176.600 -0.001 0.000 0.966 17 K CA -1.239 55.047 56.287 -0.001 0.000 0.851 17 K CB 1.677 34.176 32.500 -0.001 0.000 1.395 17 K HN 0.248 nan 8.250 nan 0.000 0.440 18 L N -2.578 118.644 121.223 -0.002 0.000 2.465 18 L HA 0.627 4.967 4.340 0.000 0.000 0.257 18 L C -2.805 174.064 176.870 -0.002 0.000 0.988 18 L CA -1.825 53.014 54.840 -0.002 0.000 0.827 18 L CB -0.284 41.774 42.059 -0.002 0.000 1.397 18 L HN 0.483 nan 8.230 nan 0.000 0.410 19 P HA 0.333 nan 4.420 nan 0.000 0.264 19 P C -0.421 176.878 177.300 -0.002 0.000 1.173 19 P CA 0.278 63.378 63.100 -0.001 0.000 0.761 19 P CB 0.205 31.905 31.700 -0.000 0.000 0.794 20 A N 2.576 125.395 122.820 -0.001 0.000 2.407 20 A HA 0.324 4.644 4.320 0.000 0.000 0.248 20 A C 0.343 177.926 177.584 -0.002 0.000 1.082 20 A CA -0.064 51.972 52.037 -0.002 0.000 0.785 20 A CB 0.008 19.007 19.000 -0.001 0.000 1.020 20 A HN 0.626 nan 8.150 nan 0.000 0.489 21 N N -0.334 118.364 118.700 -0.003 0.000 2.262 21 N HA 0.531 5.271 4.740 0.000 0.000 0.295 21 N C -0.212 175.295 175.510 -0.004 0.000 1.161 21 N CA -0.287 52.761 53.050 -0.004 0.000 0.767 21 N CB 2.286 40.769 38.487 -0.006 0.000 1.499 21 N HN 0.744 nan 8.380 nan 0.000 0.476 22 E N -0.324 119.873 120.200 -0.005 0.000 4.003 22 E HA 0.132 4.482 4.350 0.000 0.000 0.198 22 E C -1.439 175.156 176.600 -0.007 0.000 1.192 22 E CA 0.064 56.461 56.400 -0.004 0.000 0.769 22 E CB -0.281 29.418 29.700 -0.002 0.000 2.961 22 E HN 0.728 nan 8.360 nan 0.000 0.546 23 D N 1.941 122.337 120.400 -0.006 0.000 6.046 23 D HA -0.146 4.494 4.640 0.000 0.000 0.178 23 D C -2.323 173.966 176.300 -0.018 0.000 1.205 23 D CA 0.123 54.117 54.000 -0.010 0.000 0.863 23 D CB -1.168 39.625 40.800 -0.010 0.000 1.299 23 D HN -0.032 nan 8.370 nan 0.000 0.724 24 P HA 0.124 nan 4.420 nan 0.000 0.269 24 P C 0.425 177.700 177.300 -0.042 0.000 1.209 24 P CA -0.704 62.385 63.100 -0.018 0.000 0.776 24 P CB 0.828 32.530 31.700 0.003 0.000 0.876 25 V N -0.225 119.639 119.914 -0.083 0.000 3.185 25 V HA 0.308 4.428 4.120 0.000 0.000 0.305 25 V C -0.054 175.956 176.094 -0.141 0.000 1.090 25 V CA -0.143 62.058 62.300 -0.166 0.000 1.107 25 V CB 0.297 31.923 31.823 -0.328 0.000 1.061 25 V HN 0.442 nan 8.190 nan 0.000 0.480 26 E N 1.632 121.731 120.200 -0.168 0.000 2.216 26 E HA 0.462 4.812 4.350 0.000 0.000 0.260 26 E C -1.646 174.902 176.600 -0.086 0.000 0.880 26 E CA -0.427 55.939 56.400 -0.056 0.000 0.765 26 E CB 1.682 31.380 29.700 -0.003 0.000 1.174 26 E HN 0.747 nan 8.360 nan 0.000 0.417 27 Y N 2.871 123.196 120.300 0.043 0.000 2.314 27 Y HA 0.096 4.646 4.550 0.000 0.000 0.334 27 Y C -1.070 174.898 175.900 0.113 0.000 1.266 27 Y CA -1.604 56.555 58.100 0.098 0.000 1.391 27 Y CB 0.281 38.812 38.460 0.118 0.000 1.306 27 Y HN 0.491 nan 8.280 nan 0.000 0.558 28 P HA -0.184 nan 4.420 nan 0.000 0.215 28 P C 1.087 178.447 177.300 0.100 0.000 1.157 28 P CA 2.090 65.251 63.100 0.102 0.000 0.859 28 P CB -0.055 31.711 31.700 0.111 0.000 0.786 29 A N 1.033 124.032 122.820 0.297 0.000 1.892 29 A HA -0.200 4.120 4.320 0.000 0.000 0.218 29 A C 1.560 179.327 177.584 0.305 0.000 1.188 29 A CA 2.215 54.495 52.037 0.405 0.000 0.631 29 A CB -1.716 17.605 19.000 0.535 0.000 0.822 29 A HN 0.119 nan 8.150 nan 0.000 0.447 30 D N -2.167 118.385 120.400 0.252 0.000 2.370 30 D HA 0.027 4.667 4.640 0.000 0.000 0.256 30 D C 0.685 177.081 176.300 0.160 0.000 1.197 30 D CA 0.607 54.716 54.000 0.182 0.000 0.922 30 D CB -0.254 40.641 40.800 0.159 0.000 0.911 30 D HN 0.746 nan 8.370 nan 0.000 0.517 31 Y N -1.184 119.109 120.300 -0.012 0.000 2.589 31 Y HA 0.192 4.742 4.550 0.000 0.000 0.271 31 Y C 0.934 176.688 175.900 -0.244 0.000 1.107 31 Y CA -0.049 57.953 58.100 -0.164 0.000 1.273 31 Y CB 0.002 38.277 38.460 -0.307 0.000 1.266 31 Y HN -0.177 nan 8.280 nan 0.000 0.504 32 F N 0.663 120.655 119.950 0.069 0.000 2.769 32 F HA 0.195 4.722 4.527 0.000 0.000 0.304 32 F C 1.846 177.612 175.800 -0.055 0.000 1.158 32 F CA 0.257 58.234 58.000 -0.039 0.000 1.398 32 F CB -0.034 39.010 39.000 0.073 0.000 1.094 32 F HN -0.054 nan 8.300 nan 0.000 0.553 33 R N 0.230 120.767 120.500 0.062 0.000 2.100 33 R HA 0.001 4.341 4.340 0.000 0.000 0.220 33 R C 1.912 178.177 176.300 -0.058 0.000 1.091 33 R CA 1.099 57.217 56.100 0.030 0.000 0.986 33 R CB -0.084 30.239 30.300 0.039 0.000 0.888 33 R HN -0.041 nan 8.270 nan 0.000 0.444 34 K N -0.332 119.964 120.400 -0.173 0.000 2.025 34 K HA 0.129 4.449 4.320 0.000 0.000 0.211 34 K C 1.012 177.465 176.600 -0.245 0.000 1.029 34 K CA 0.951 57.111 56.287 -0.212 0.000 0.948 34 K CB -0.734 31.608 32.500 -0.264 0.000 0.768 34 K HN 0.018 nan 8.250 nan 0.000 0.446 35 S N -0.191 115.245 115.700 -0.440 0.000 2.681 35 S HA 0.292 4.762 4.470 0.000 0.000 0.270 35 S C 0.112 174.584 174.600 -0.214 0.000 1.209 35 S CA -0.259 57.733 58.200 -0.346 0.000 0.988 35 S CB 0.652 63.586 63.200 -0.444 0.000 1.006 35 S HN 0.141 nan 8.310 nan 0.000 0.558 36 K N 0.626 120.983 120.400 -0.073 0.000 2.734 36 K HA 0.305 4.625 4.320 0.000 0.000 0.200 36 K C -0.992 175.670 176.600 0.105 0.000 1.120 36 K CA -0.192 56.151 56.287 0.094 0.000 1.067 36 K CB 0.339 32.880 32.500 0.069 0.000 0.771 36 K HN 0.744 nan 8.250 nan 0.000 0.481 37 E N -0.346 119.872 120.200 0.030 0.000 2.401 37 E HA 0.305 4.655 4.350 0.000 0.000 0.280 37 E C -0.979 175.577 176.600 -0.073 0.000 1.039 37 E CA -0.952 55.444 56.400 -0.006 0.000 0.814 37 E CB 1.122 30.800 29.700 -0.036 0.000 1.275 37 E HN -0.053 nan 8.360 nan 0.000 0.448 38 I N 0.608 121.088 120.570 -0.150 0.000 2.390 38 I HA 0.351 4.521 4.170 0.000 0.000 0.283 38 I C -2.422 173.557 176.117 -0.231 0.000 1.016 38 I CA -2.438 58.730 61.300 -0.220 0.000 1.151 38 I CB 1.056 38.806 38.000 -0.417 0.000 1.293 38 I HN 0.308 nan 8.210 nan 0.000 0.458 39 P HA 0.119 nan 4.420 nan 0.000 0.266 39 P C -0.628 176.344 177.300 -0.547 0.000 1.215 39 P CA -0.023 62.797 63.100 -0.466 0.000 0.763 39 P CB 1.571 32.912 31.700 -0.598 0.000 0.806 40 L N 5.626 126.580 121.223 -0.448 0.000 2.313 40 L HA 0.306 4.646 4.340 0.000 0.000 0.273 40 L C -0.566 176.131 176.870 -0.288 0.000 1.028 40 L CA -1.089 53.583 54.840 -0.281 0.000 0.871 40 L CB 0.235 42.253 42.059 -0.068 0.000 1.242 40 L HN 0.278 nan 8.230 nan 0.000 0.434 41 Y N 5.253 125.541 120.300 -0.020 0.000 2.624 41 Y HA 0.156 4.706 4.550 -0.000 0.000 0.354 41 Y C 1.034 176.893 175.900 -0.069 0.000 1.051 41 Y CA -0.335 57.736 58.100 -0.048 0.000 1.377 41 Y CB 0.142 38.578 38.460 -0.040 0.000 1.168 41 Y HN 0.424 nan 8.280 nan 0.000 0.525 42 I N 3.158 123.731 120.570 0.005 0.000 3.637 42 I HA 0.015 4.185 4.170 0.000 0.000 0.342 42 I C 0.501 176.553 176.117 -0.109 0.000 1.545 42 I CA -0.224 61.022 61.300 -0.090 0.000 1.126 42 I CB -0.328 37.531 38.000 -0.235 0.000 1.375 42 I HN 0.641 nan 8.210 nan 0.000 0.467 43 N N 1.636 120.313 118.700 -0.037 0.000 1.200 43 N HA -0.280 4.460 4.740 0.000 0.000 0.113 43 N C 1.045 176.501 175.510 -0.090 0.000 0.317 43 N CA 2.469 55.486 53.050 -0.056 0.000 0.854 43 N CB -1.670 36.784 38.487 -0.055 0.000 0.794 43 N HN 0.538 nan 8.380 nan 0.000 1.352 44 T N -0.631 113.872 114.554 -0.084 0.000 2.871 44 T HA 0.316 4.666 4.350 0.000 0.000 0.296 44 T C -0.080 174.549 174.700 -0.118 0.000 0.998 44 T CA -0.159 61.890 62.100 -0.085 0.000 1.162 44 T CB 0.284 69.113 68.868 -0.064 0.000 0.947 44 T HN 0.309 nan 8.240 nan 0.000 0.536 45 T N 3.965 118.448 114.554 -0.118 0.000 2.930 45 T HA 0.543 4.893 4.350 0.000 0.000 0.313 45 T C -0.547 174.104 174.700 -0.083 0.000 1.019 45 T CA -0.968 61.052 62.100 -0.134 0.000 1.004 45 T CB 0.873 69.634 68.868 -0.179 0.000 0.987 45 T HN 0.574 nan 8.240 nan 0.000 0.456 46 K N 1.910 122.271 120.400 -0.064 0.000 2.790 46 K HA 0.513 4.833 4.320 0.000 0.000 0.253 46 K C -0.806 175.790 176.600 -0.006 0.000 1.082 46 K CA -0.457 55.809 56.287 -0.034 0.000 1.067 46 K CB 1.206 33.683 32.500 -0.038 0.000 1.284 46 K HN 0.606 nan 8.250 nan 0.000 0.529 47 S N 1.741 117.447 115.700 0.009 0.000 3.179 47 S HA -0.124 4.346 4.470 0.000 0.000 0.739 47 S C 0.532 175.164 174.600 0.054 0.000 0.754 47 S CA -0.291 57.930 58.200 0.035 0.000 1.436 47 S CB -0.539 62.694 63.200 0.055 0.000 1.035 47 S HN 0.472 nan 8.310 nan 0.000 0.743 48 L N 2.200 123.457 121.223 0.058 0.000 2.549 48 L HA 0.033 4.373 4.340 0.000 0.000 0.229 48 L C 2.173 179.117 176.870 0.123 0.000 1.158 48 L CA 2.077 56.972 54.840 0.093 0.000 0.842 48 L CB -0.563 41.541 42.059 0.075 0.000 0.952 48 L HN 0.813 nan 8.230 nan 0.000 0.452 49 S N -1.941 113.812 115.700 0.088 0.000 2.539 49 S HA -0.003 4.467 4.470 0.000 0.000 0.226 49 S C 1.571 176.207 174.600 0.059 0.000 1.054 49 S CA -0.080 58.164 58.200 0.074 0.000 0.910 49 S CB 0.051 63.283 63.200 0.055 0.000 0.818 49 S HN 0.308 nan 8.310 nan 0.000 0.490 50 D N 1.983 122.431 120.400 0.079 0.000 2.117 50 D HA -0.015 4.625 4.640 0.000 0.000 0.198 50 D C 1.902 178.324 176.300 0.204 0.000 0.982 50 D CA 0.971 55.037 54.000 0.110 0.000 0.828 50 D CB -0.308 40.618 40.800 0.210 0.000 0.967 50 D HN 0.373 nan 8.370 nan 0.000 0.464 51 L N 0.523 121.855 121.223 0.182 0.000 2.012 51 L HA -0.149 4.191 4.340 0.000 0.000 0.210 51 L C 2.627 179.476 176.870 -0.036 0.000 1.073 51 L CA 0.999 55.905 54.840 0.110 0.000 0.748 51 L CB -0.360 41.751 42.059 0.086 0.000 0.891 51 L HN -0.024 nan 8.230 nan 0.000 0.431 52 R N 0.094 120.545 120.500 -0.081 0.000 2.153 52 R HA -0.217 4.123 4.340 0.000 0.000 0.252 52 R C 2.062 178.265 176.300 -0.162 0.000 1.158 52 R CA 1.771 57.702 56.100 -0.281 0.000 0.975 52 R CB -0.430 29.828 30.300 -0.071 0.000 0.871 52 R HN 0.479 nan 8.270 nan 0.000 0.450 53 G N -1.082 107.682 108.800 -0.060 0.000 2.408 53 G HA2 -0.201 3.759 3.960 0.000 0.000 0.213 53 G HA3 -0.201 3.759 3.960 0.000 0.000 0.213 53 G C 0.956 175.810 174.900 -0.076 0.000 1.177 53 G CA 0.314 45.382 45.100 -0.054 0.000 0.802 53 G HN 0.320 nan 8.290 nan 0.000 0.533 54 Y N 1.260 121.483 120.300 -0.128 0.000 2.139 54 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 54 Y C 3.128 178.994 175.900 -0.058 0.000 1.179 54 Y CA 1.851 59.873 58.100 -0.130 0.000 1.161 54 Y CB -0.542 37.705 38.460 -0.354 0.000 0.970 54 Y HN 0.153 nan 8.280 nan 0.000 0.511 55 V N -2.704 117.247 119.914 0.061 0.000 2.346 55 V HA -0.263 3.857 4.120 0.000 0.000 0.244 55 V C 1.981 178.140 176.094 0.107 0.000 1.037 55 V CA 1.593 63.918 62.300 0.042 0.000 1.029 55 V CB -1.582 30.170 31.823 -0.118 0.000 0.663 55 V HN 0.489 nan 8.190 nan 0.000 0.454 56 Y N 0.909 121.146 120.300 -0.106 0.000 2.114 56 Y HA -0.370 4.180 4.550 0.000 0.000 0.282 56 Y C 2.896 178.798 175.900 0.003 0.000 1.165 56 Y CA 2.266 60.333 58.100 -0.055 0.000 1.148 56 Y CB 0.122 38.541 38.460 -0.068 0.000 0.972 56 Y HN 0.334 nan 8.280 nan 0.000 0.504 57 Q N -0.110 119.654 119.800 -0.060 0.000 2.061 57 Q HA 0.022 4.362 4.340 0.000 0.000 0.195 57 Q C 2.398 178.394 176.000 -0.007 0.000 0.967 57 Q CA 1.470 57.190 55.803 -0.139 0.000 0.829 57 Q CB -0.771 27.878 28.738 -0.148 0.000 0.900 57 Q HN 0.527 nan 8.270 nan 0.000 0.450 58 G N 0.282 109.116 108.800 0.058 0.000 2.549 58 G HA2 -0.241 3.719 3.960 0.000 0.000 0.222 58 G HA3 -0.241 3.719 3.960 0.000 0.000 0.222 58 G C 1.161 176.137 174.900 0.126 0.000 1.100 58 G CA 0.791 45.954 45.100 0.106 0.000 0.739 58 G HN 0.350 nan 8.290 nan 0.000 0.577 59 L N -0.715 120.594 121.223 0.142 0.000 2.375 59 L HA 0.153 4.493 4.340 0.000 0.000 0.215 59 L C 1.825 178.765 176.870 0.117 0.000 1.108 59 L CA 0.443 55.393 54.840 0.183 0.000 0.830 59 L CB 0.126 42.347 42.059 0.270 0.000 0.959 59 L HN 0.144 nan 8.230 nan 0.000 0.457 60 K N 0.331 120.774 120.400 0.072 0.000 2.627 60 K HA 0.149 4.469 4.320 0.000 0.000 0.212 60 K C -0.356 176.263 176.600 0.031 0.000 1.041 60 K CA -0.008 56.304 56.287 0.042 0.000 1.205 60 K CB -0.014 32.491 32.500 0.009 0.000 0.936 60 K HN 0.190 nan 8.250 nan 0.000 0.489 61 S N -1.806 113.917 115.700 0.039 0.000 2.606 61 S HA 0.214 4.684 4.470 0.000 0.000 0.290 61 S C -0.173 174.451 174.600 0.040 0.000 1.103 61 S CA -1.218 57.001 58.200 0.032 0.000 0.870 61 S CB 0.931 64.147 63.200 0.028 0.000 1.077 61 S HN 0.184 nan 8.310 nan 0.000 0.448 62 G N 1.428 110.242 108.800 0.023 0.000 2.916 62 G HA2 0.413 4.373 3.960 0.000 0.000 0.280 62 G HA3 0.413 4.373 3.960 0.000 0.000 0.280 62 G C 0.559 175.487 174.900 0.046 0.000 0.758 62 G CA -0.006 45.108 45.100 0.024 0.000 1.993 62 G HN 1.110 nan 8.290 nan 0.000 0.564 63 N N -0.026 118.719 118.700 0.076 0.000 1.890 63 N HA -0.122 4.618 4.740 0.000 0.000 0.221 63 N C -0.204 175.366 175.510 0.100 0.000 1.445 63 N CA -0.238 52.858 53.050 0.077 0.000 0.703 63 N CB -0.340 38.181 38.487 0.056 0.000 1.071 63 N HN 0.248 nan 8.380 nan 0.000 0.582 64 V N 1.712 121.711 119.914 0.142 0.000 2.585 64 V HA 0.316 4.436 4.120 0.000 0.000 0.296 64 V C 0.383 176.545 176.094 0.113 0.000 1.035 64 V CA 0.090 62.487 62.300 0.161 0.000 1.084 64 V CB 0.807 32.754 31.823 0.206 0.000 0.953 64 V HN 0.425 nan 8.190 nan 0.000 0.483 65 S N 5.248 120.968 115.700 0.033 0.000 2.528 65 S HA 0.154 4.624 4.470 0.000 0.000 0.277 65 S C 0.891 175.411 174.600 -0.134 0.000 1.297 65 S CA -0.339 57.801 58.200 -0.100 0.000 1.052 65 S CB 0.780 63.780 63.200 -0.334 0.000 0.917 65 S HN 0.827 nan 8.310 nan 0.000 0.492 66 I N 6.362 126.836 120.570 -0.160 0.000 2.567 66 I HA -0.100 4.070 4.170 0.000 0.000 0.257 66 I C 1.576 177.556 176.117 -0.228 0.000 1.184 66 I CA 1.361 62.471 61.300 -0.316 0.000 1.451 66 I CB -0.211 37.631 38.000 -0.263 0.000 1.089 66 I HN 0.795 nan 8.210 nan 0.000 0.441 67 I N -0.841 119.623 120.570 -0.177 0.000 2.676 67 I HA -0.252 3.918 4.170 0.000 0.000 0.259 67 I C 2.053 178.129 176.117 -0.068 0.000 1.194 67 I CA 1.195 62.411 61.300 -0.139 0.000 1.473 67 I CB -0.959 36.931 38.000 -0.183 0.000 1.096 67 I HN 0.374 nan 8.210 nan 0.000 0.443 68 H N 0.200 119.186 119.070 -0.139 0.000 2.431 68 H HA -0.057 4.499 4.556 -0.000 0.000 0.295 68 H C 2.399 177.684 175.328 -0.072 0.000 1.038 68 H CA 1.138 57.110 56.048 -0.126 0.000 1.360 68 H CB 0.470 30.157 29.762 -0.126 0.000 1.433 68 H HN 0.211 nan 8.280 nan 0.000 0.536 69 V N -0.486 119.421 119.914 -0.012 0.000 2.307 69 V HA -0.230 3.890 4.120 0.000 0.000 0.245 69 V C 1.474 177.580 176.094 0.020 0.000 1.045 69 V CA 2.063 64.337 62.300 -0.044 0.000 1.024 69 V CB -0.760 30.841 31.823 -0.371 0.000 0.651 69 V HN 0.411 nan 8.190 nan 0.000 0.449 70 N N 1.092 119.775 118.700 -0.027 0.000 2.061 70 N HA -0.194 4.546 4.740 0.000 0.000 0.193 70 N C 2.041 177.571 175.510 0.032 0.000 1.030 70 N CA 1.845 54.913 53.050 0.030 0.000 0.856 70 N CB -0.320 38.179 38.487 0.020 0.000 1.023 70 N HN 0.524 nan 8.380 nan 0.000 0.424 71 S N 0.061 115.776 115.700 0.025 0.000 2.368 71 S HA -0.146 4.324 4.470 0.000 0.000 0.224 71 S C 1.703 176.339 174.600 0.059 0.000 1.029 71 S CA 0.701 58.902 58.200 0.002 0.000 0.988 71 S CB -0.385 62.810 63.200 -0.009 0.000 0.838 71 S HN 0.439 nan 8.310 nan 0.000 0.462 72 Y N 2.176 122.460 120.300 -0.026 0.000 2.163 72 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 72 Y C 1.963 177.865 175.900 0.003 0.000 1.136 72 Y CA 1.272 59.361 58.100 -0.018 0.000 1.147 72 Y CB -0.356 38.085 38.460 -0.031 0.000 0.987 72 Y HN 0.099 nan 8.280 nan 0.000 0.509 73 L N -0.645 120.455 121.223 -0.204 0.000 1.990 73 L HA -0.310 4.030 4.340 0.000 0.000 0.213 73 L C 2.419 179.193 176.870 -0.160 0.000 1.072 73 L CA 2.020 56.701 54.840 -0.265 0.000 0.755 73 L CB -1.014 41.018 42.059 -0.046 0.000 0.889 73 L HN 0.372 nan 8.230 nan 0.000 0.432 74 Y N 0.828 120.991 120.300 -0.229 0.000 2.040 74 Y HA -0.302 4.248 4.550 -0.000 0.000 0.275 74 Y C 2.330 178.058 175.900 -0.286 0.000 1.171 74 Y CA 1.880 59.727 58.100 -0.423 0.000 1.123 74 Y CB -0.869 37.292 38.460 -0.499 0.000 0.963 74 Y HN 0.118 nan 8.280 nan 0.000 0.493 75 G N -0.917 107.928 108.800 0.074 0.000 2.422 75 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 75 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 75 G C 1.640 176.488 174.900 -0.087 0.000 1.146 75 G CA 0.793 45.919 45.100 0.042 0.000 0.769 75 G HN 0.623 nan 8.290 nan 0.000 0.547 76 A N -0.439 122.213 122.820 -0.279 0.000 2.208 76 A HA 0.484 4.804 4.320 0.000 0.000 0.209 76 A C 2.010 179.504 177.584 -0.150 0.000 1.161 76 A CA 0.327 52.202 52.037 -0.271 0.000 0.782 76 A CB -0.026 18.618 19.000 -0.593 0.000 0.816 76 A HN 0.346 nan 8.150 nan 0.000 0.477 77 L N -1.517 119.635 121.223 -0.119 0.000 2.731 77 L HA 0.111 4.451 4.340 0.000 0.000 0.240 77 L C 0.547 177.398 176.870 -0.030 0.000 1.120 77 L CA 0.036 54.844 54.840 -0.054 0.000 0.913 77 L CB 0.210 42.243 42.059 -0.044 0.000 1.213 77 L HN 0.129 nan 8.230 nan 0.000 0.515 78 K N 0.955 121.334 120.400 -0.035 0.000 3.077 78 K HA -0.019 4.301 4.320 0.000 0.000 0.269 78 K C -0.066 176.499 176.600 -0.058 0.000 0.973 78 K CA -0.080 56.172 56.287 -0.058 0.000 1.162 78 K CB -1.121 31.314 32.500 -0.108 0.000 1.079 78 K HN 0.226 nan 8.250 nan 0.000 0.456 79 D N 0.468 120.833 120.400 -0.058 0.000 2.383 79 D HA -0.134 4.506 4.640 0.000 0.000 0.275 79 D C 0.298 176.542 176.300 -0.094 0.000 1.344 79 D CA -0.005 53.977 54.000 -0.030 0.000 0.984 79 D CB 0.251 41.074 40.800 0.039 0.000 1.104 79 D HN 0.321 nan 8.370 nan 0.000 0.524 80 I N 2.017 122.559 120.570 -0.047 0.000 3.607 80 I HA 0.010 4.180 4.170 0.000 0.000 0.303 80 I C 0.508 176.612 176.117 -0.021 0.000 1.261 80 I CA -0.365 60.903 61.300 -0.053 0.000 1.215 80 I CB -0.486 37.502 38.000 -0.020 0.000 1.043 80 I HN 0.265 nan 8.210 nan 0.000 0.465 81 R N 1.042 121.545 120.500 0.004 0.000 2.652 81 R HA 0.581 4.921 4.340 0.000 0.000 0.271 81 R C 0.174 176.464 176.300 -0.016 0.000 1.129 81 R CA 0.251 56.408 56.100 0.095 0.000 1.200 81 R CB 0.355 30.892 30.300 0.394 0.000 1.146 81 R HN 0.401 nan 8.270 nan 0.000 0.581 82 G N 1.253 109.974 108.800 -0.131 0.000 3.409 82 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 82 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 82 G C -1.050 173.576 174.900 -0.457 0.000 1.017 82 G CA -0.678 43.971 45.100 -0.752 0.000 0.854 82 G HN 0.442 nan 8.290 nan 0.000 0.508 83 K N 2.187 122.493 120.400 -0.155 0.000 2.323 83 K HA 0.631 4.951 4.320 0.000 0.000 0.259 83 K C 0.671 177.462 176.600 0.318 0.000 0.947 83 K CA -0.949 55.401 56.287 0.104 0.000 0.819 83 K CB 0.844 33.379 32.500 0.059 0.000 1.109 83 K HN 0.475 nan 8.250 nan 0.000 0.429 84 L N 5.205 126.605 121.223 0.296 0.000 2.360 84 L HA 0.054 4.394 4.340 0.000 0.000 0.276 84 L C 1.142 178.069 176.870 0.096 0.000 1.121 84 L CA -0.273 54.694 54.840 0.213 0.000 0.845 84 L CB 0.679 42.851 42.059 0.190 0.000 1.143 84 L HN 0.869 nan 8.230 nan 0.000 0.452 85 D N 2.755 123.175 120.400 0.034 0.000 2.149 85 D HA -0.048 4.592 4.640 0.000 0.000 0.206 85 D C 0.769 177.061 176.300 -0.014 0.000 0.967 85 D CA 0.899 54.901 54.000 0.003 0.000 0.848 85 D CB 0.390 41.178 40.800 -0.020 0.000 0.998 85 D HN 0.426 nan 8.370 nan 0.000 0.474 86 K N 0.183 120.555 120.400 -0.047 0.000 2.842 86 K HA 0.256 4.576 4.320 0.000 0.000 0.310 86 K C -0.470 176.125 176.600 -0.009 0.000 0.992 86 K CA -0.673 55.589 56.287 -0.043 0.000 1.207 86 K CB 0.325 32.775 32.500 -0.085 0.000 1.478 86 K HN -0.121 nan 8.250 nan 0.000 0.601 87 D N -0.867 119.531 120.400 -0.004 0.000 2.228 87 D HA 0.274 4.914 4.640 0.000 0.000 0.247 87 D C -1.477 174.883 176.300 0.099 0.000 0.995 87 D CA -0.242 53.788 54.000 0.050 0.000 0.903 87 D CB 0.866 41.690 40.800 0.038 0.000 1.205 87 D HN 0.212 nan 8.370 nan 0.000 0.459 88 W N 1.761 123.019 121.300 -0.069 0.000 2.683 88 W HA 0.593 5.253 4.660 -0.000 0.000 0.329 88 W C -1.186 175.283 176.519 -0.083 0.000 1.037 88 W CA -0.995 56.292 57.345 -0.097 0.000 1.232 88 W CB 1.170 30.560 29.460 -0.117 0.000 1.390 88 W HN 0.139 nan 8.180 nan 0.000 0.465 89 S N 3.749 119.644 115.700 0.324 0.000 2.548 89 S HA 0.600 5.070 4.470 0.000 0.000 0.278 89 S C -1.708 172.910 174.600 0.030 0.000 1.150 89 S CA -0.325 57.912 58.200 0.062 0.000 0.907 89 S CB 1.371 64.593 63.200 0.037 0.000 1.108 89 S HN 0.455 nan 8.310 nan 0.000 0.459 90 S N 3.190 118.854 115.700 -0.060 0.000 2.649 90 S HA 0.644 5.114 4.470 0.000 0.000 0.274 90 S C -0.637 173.967 174.600 0.007 0.000 1.176 90 S CA -0.321 57.837 58.200 -0.069 0.000 0.988 90 S CB -0.067 63.095 63.200 -0.064 0.000 1.071 90 S HN 1.116 nan 8.310 nan 0.000 0.478 91 F N 3.129 123.015 119.950 -0.107 0.000 2.988 91 F HA -0.212 4.315 4.527 0.000 0.000 0.287 91 F C 1.566 177.256 175.800 -0.184 0.000 0.781 91 F CA 1.302 59.190 58.000 -0.187 0.000 1.221 91 F CB -1.331 37.365 39.000 -0.507 0.000 1.392 91 F HN 1.266 nan 8.300 nan 0.000 0.425 92 G N -0.739 108.063 108.800 0.003 0.000 2.358 92 G HA2 -0.337 3.624 3.960 0.000 0.000 0.224 92 G HA3 -0.337 3.624 3.960 0.000 0.000 0.224 92 G C 0.112 175.006 174.900 -0.010 0.000 1.073 92 G CA -0.178 44.926 45.100 0.007 0.000 0.635 92 G HN 0.292 nan 8.290 nan 0.000 0.509 93 I N 2.909 123.455 120.570 -0.040 0.000 2.578 93 I HA 0.225 4.395 4.170 0.000 0.000 0.286 93 I C 0.006 176.100 176.117 -0.038 0.000 1.126 93 I CA -0.579 60.708 61.300 -0.022 0.000 1.380 93 I CB 0.481 38.484 38.000 0.005 0.000 1.408 93 I HN 0.131 nan 8.210 nan 0.000 0.532 94 N N 7.359 126.040 118.700 -0.031 0.000 2.408 94 N HA 0.240 4.980 4.740 0.000 0.000 0.257 94 N C 0.860 176.326 175.510 -0.073 0.000 1.064 94 N CA -0.206 52.819 53.050 -0.042 0.000 0.952 94 N CB 0.964 39.443 38.487 -0.014 0.000 1.093 94 N HN 0.636 nan 8.380 nan 0.000 0.490 95 I N -1.163 119.320 120.570 -0.146 0.000 3.976 95 I HA 0.508 4.678 4.170 0.000 0.000 0.337 95 I C 0.357 176.410 176.117 -0.107 0.000 1.359 95 I CA -0.284 60.893 61.300 -0.205 0.000 1.098 95 I CB 0.047 37.754 38.000 -0.489 0.000 1.027 95 I HN 0.371 nan 8.210 nan 0.000 0.394 96 G N 1.355 110.146 108.800 -0.015 0.000 2.343 96 G HA2 0.221 4.181 3.960 0.000 0.000 0.298 96 G HA3 0.221 4.181 3.960 0.000 0.000 0.298 96 G C -1.608 173.345 174.900 0.089 0.000 1.644 96 G CA -0.918 44.218 45.100 0.060 0.000 0.958 96 G HN 0.233 nan 8.290 nan 0.000 0.702 97 K N 0.034 120.480 120.400 0.076 0.000 2.137 97 K HA 0.831 5.151 4.320 0.000 0.000 0.251 97 K C 0.547 177.184 176.600 0.062 0.000 1.048 97 K CA -0.445 55.882 56.287 0.066 0.000 0.873 97 K CB 1.460 33.985 32.500 0.042 0.000 1.442 97 K HN 1.704 nan 8.250 nan 0.000 0.467 98 A N 0.856 123.702 122.820 0.044 0.000 2.336 98 A HA 0.136 4.456 4.320 0.000 0.000 0.311 98 A C 1.175 178.785 177.584 0.044 0.000 0.919 98 A CA 1.650 53.709 52.037 0.036 0.000 1.275 98 A CB -2.011 17.004 19.000 0.025 0.000 0.717 98 A HN 1.007 nan 8.150 nan 0.000 0.359 99 G N 2.279 111.111 108.800 0.053 0.000 2.234 99 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 99 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 99 G C 0.019 174.957 174.900 0.064 0.000 0.997 99 G CA 0.425 45.556 45.100 0.051 0.000 0.623 99 G HN 0.922 nan 8.290 nan 0.000 0.514 100 D N 1.362 121.806 120.400 0.074 0.000 2.346 100 D HA 0.455 5.095 4.640 0.000 0.000 0.236 100 D C 1.197 177.550 176.300 0.088 0.000 1.259 100 D CA 1.166 55.210 54.000 0.073 0.000 0.898 100 D CB 0.407 41.253 40.800 0.077 0.000 1.178 100 D HN 0.604 nan 8.370 nan 0.000 0.457 101 T N -2.234 112.360 114.554 0.067 0.000 2.902 101 T HA 0.682 5.032 4.350 0.000 0.000 0.283 101 T C 0.231 174.979 174.700 0.079 0.000 1.009 101 T CA -0.939 61.198 62.100 0.061 0.000 1.051 101 T CB 0.478 69.362 68.868 0.027 0.000 0.999 101 T HN 0.422 nan 8.240 nan 0.000 0.474 102 I N -0.983 119.650 120.570 0.106 0.000 2.934 102 I HA 0.891 5.061 4.170 0.000 0.000 0.306 102 I C 0.024 176.209 176.117 0.113 0.000 1.110 102 I CA -1.507 59.872 61.300 0.132 0.000 1.019 102 I CB 2.111 40.252 38.000 0.234 0.000 1.227 102 I HN 0.857 nan 8.210 nan 0.000 0.434 103 G N 2.359 111.163 108.800 0.007 0.000 2.489 103 G HA2 0.550 4.510 3.960 0.000 0.000 0.327 103 G HA3 0.550 4.510 3.960 0.000 0.000 0.327 103 G C 0.567 175.207 174.900 -0.432 0.000 1.189 103 G CA -0.959 44.012 45.100 -0.215 0.000 0.962 103 G HN 0.788 nan 8.290 nan 0.000 0.486 104 I N -0.463 119.463 120.570 -1.074 0.000 2.143 104 I HA -0.284 3.886 4.170 0.000 0.000 0.245 104 I C 1.674 177.324 176.117 -0.779 0.000 1.068 104 I CA 1.732 62.319 61.300 -1.189 0.000 1.326 104 I CB -0.245 36.849 38.000 -1.510 0.000 1.028 104 I HN 0.369 nan 8.210 nan 0.000 0.412 105 F N 0.513 120.254 119.950 -0.348 0.000 2.693 105 F HA 0.034 4.561 4.527 -0.000 0.000 0.303 105 F C 0.931 176.630 175.800 -0.168 0.000 1.143 105 F CA 0.006 57.849 58.000 -0.261 0.000 1.389 105 F CB -0.406 38.376 39.000 -0.365 0.000 1.060 105 F HN -0.002 nan 8.300 nan 0.000 0.535 106 D N 1.369 121.733 120.400 -0.061 0.000 2.644 106 D HA 0.099 4.739 4.640 0.000 0.000 0.252 106 D C 0.489 176.747 176.300 -0.069 0.000 1.254 106 D CA 0.674 54.647 54.000 -0.044 0.000 0.884 106 D CB -0.098 40.678 40.800 -0.040 0.000 1.034 106 D HN 0.352 nan 8.370 nan 0.000 0.473 107 L N -0.715 120.476 121.223 -0.053 0.000 3.165 107 L HA 0.128 4.468 4.340 0.000 0.000 0.327 107 L C -0.435 176.381 176.870 -0.090 0.000 1.294 107 L CA -0.410 54.372 54.840 -0.097 0.000 0.838 107 L CB 1.040 43.007 42.059 -0.153 0.000 1.274 107 L HN -0.252 nan 8.230 nan 0.000 0.590 108 V N -0.846 119.043 119.914 -0.042 0.000 5.419 108 V HA -0.200 3.921 4.120 0.000 0.000 0.376 108 V C 0.308 176.362 176.094 -0.068 0.000 0.525 108 V CA 0.601 62.864 62.300 -0.061 0.000 1.427 108 V CB -1.508 30.256 31.823 -0.098 0.000 1.698 108 V HN 0.601 nan 8.190 nan 0.000 0.535 109 S N 3.516 119.205 115.700 -0.019 0.000 2.474 109 S HA 0.761 5.231 4.470 0.000 0.000 0.276 109 S C -0.084 174.481 174.600 -0.058 0.000 1.227 109 S CA -0.298 57.888 58.200 -0.023 0.000 1.050 109 S CB 0.371 63.611 63.200 0.068 0.000 0.939 109 S HN 0.519 nan 8.310 nan 0.000 0.490 110 L N 4.035 125.199 121.223 -0.097 0.000 2.257 110 L HA 0.720 5.060 4.340 0.000 0.000 0.257 110 L C -0.265 176.641 176.870 0.061 0.000 1.033 110 L CA -1.168 53.665 54.840 -0.012 0.000 0.835 110 L CB 1.830 43.913 42.059 0.040 0.000 1.398 110 L HN 0.478 nan 8.230 nan 0.000 0.429 111 K N -0.434 120.040 120.400 0.123 0.000 2.480 111 K HA 0.886 5.206 4.320 0.000 0.000 0.258 111 K C -0.842 175.793 176.600 0.058 0.000 0.990 111 K CA -0.576 55.759 56.287 0.079 0.000 0.857 111 K CB 2.726 35.206 32.500 -0.032 0.000 1.384 111 K HN 0.725 nan 8.250 nan 0.000 0.446 112 A N 0.637 123.447 122.820 -0.018 0.000 4.431 112 A HA 0.563 4.883 4.320 0.000 0.000 0.247 112 A C -0.828 176.703 177.584 -0.088 0.000 0.974 112 A CA -0.760 51.219 52.037 -0.096 0.000 0.633 112 A CB -0.087 18.772 19.000 -0.234 0.000 1.698 112 A HN 0.526 nan 8.150 nan 0.000 0.843 113 L N 0.296 121.455 121.223 -0.107 0.000 2.371 113 L HA 0.161 4.501 4.340 0.000 0.000 0.234 113 L C 0.062 176.889 176.870 -0.072 0.000 1.230 113 L CA 0.427 55.216 54.840 -0.085 0.000 0.825 113 L CB 0.020 42.025 42.059 -0.090 0.000 1.157 113 L HN 0.706 nan 8.230 nan 0.000 0.565 114 D N -0.093 120.269 120.400 -0.063 0.000 2.552 114 D HA 0.216 4.856 4.640 0.000 0.000 0.285 114 D C -0.234 176.033 176.300 -0.054 0.000 1.206 114 D CA -0.082 53.883 54.000 -0.057 0.000 0.826 114 D CB 0.944 41.715 40.800 -0.047 0.000 1.179 114 D HN 0.700 nan 8.370 nan 0.000 0.508 115 G N 1.676 110.438 108.800 -0.064 0.000 4.403 115 G HA2 0.363 4.323 3.960 0.000 0.000 0.297 115 G HA3 0.363 4.323 3.960 0.000 0.000 0.297 115 G C 0.584 175.435 174.900 -0.081 0.000 1.325 115 G CA -0.175 44.887 45.100 -0.063 0.000 1.378 115 G HN 0.185 nan 8.290 nan 0.000 0.595 116 V N 0.937 120.806 119.914 -0.074 0.000 3.185 116 V HA 0.335 4.455 4.120 0.000 0.000 0.305 116 V C 0.845 176.890 176.094 -0.082 0.000 1.090 116 V CA -0.693 61.550 62.300 -0.095 0.000 1.107 116 V CB 1.190 32.982 31.823 -0.051 0.000 1.061 116 V HN 0.205 nan 8.190 nan 0.000 0.480 117 L N 0.881 122.033 121.223 -0.119 0.000 2.902 117 L HA 0.544 4.884 4.340 0.000 0.000 0.229 117 L C -1.883 175.062 176.870 0.125 0.000 1.324 117 L CA -1.529 53.289 54.840 -0.037 0.000 1.230 117 L CB -0.610 41.362 42.059 -0.144 0.000 2.134 117 L HN 0.456 nan 8.230 nan 0.000 0.567 118 P HA -0.146 nan 4.420 nan 0.000 0.273 118 P C -0.846 176.694 177.300 0.401 0.000 1.177 118 P CA 0.587 63.883 63.100 0.326 0.000 0.765 118 P CB 0.206 32.156 31.700 0.417 0.000 0.780 119 D N 0.206 120.754 120.400 0.247 0.000 2.304 119 D HA 0.315 4.955 4.640 0.000 0.000 0.247 119 D C 1.510 177.933 176.300 0.204 0.000 1.089 119 D CA 1.020 55.127 54.000 0.178 0.000 0.910 119 D CB 0.717 41.570 40.800 0.089 0.000 1.199 119 D HN 0.496 nan 8.370 nan 0.000 0.426 120 G N 2.018 110.916 108.800 0.164 0.000 2.669 120 G HA2 -0.321 3.639 3.960 0.000 0.000 0.365 120 G HA3 -0.321 3.639 3.960 0.000 0.000 0.365 120 G C 0.167 175.142 174.900 0.126 0.000 1.119 120 G CA 0.919 46.091 45.100 0.121 0.000 0.908 120 G HN 0.567 nan 8.290 nan 0.000 0.615 121 V N 1.458 121.394 119.914 0.037 0.000 2.270 121 V HA 0.539 4.659 4.120 0.000 0.000 0.263 121 V C 0.990 177.011 176.094 -0.121 0.000 1.066 121 V CA 0.498 62.787 62.300 -0.018 0.000 0.857 121 V CB 0.409 32.225 31.823 -0.011 0.000 1.099 121 V HN 0.796 nan 8.190 nan 0.000 0.476 122 S N 3.035 118.554 115.700 -0.301 0.000 2.184 122 S HA 0.002 4.472 4.470 0.000 0.000 0.202 122 S C 0.608 175.025 174.600 -0.304 0.000 1.373 122 S CA 0.146 58.035 58.200 -0.518 0.000 1.117 122 S CB 0.105 62.474 63.200 -1.384 0.000 0.715 122 S HN 0.837 nan 8.310 nan 0.000 0.427 123 D N 1.613 121.819 120.400 -0.322 0.000 2.767 123 D HA 0.327 4.967 4.640 0.000 0.000 0.231 123 D C -0.170 176.058 176.300 -0.120 0.000 1.105 123 D CA 0.117 54.005 54.000 -0.187 0.000 1.024 123 D CB -0.449 40.240 40.800 -0.185 0.000 1.123 123 D HN 0.481 nan 8.370 nan 0.000 0.470 124 A N 0.879 123.643 122.820 -0.094 0.000 2.711 124 A HA 0.102 4.422 4.320 0.000 0.000 0.242 124 A C 1.702 179.282 177.584 -0.005 0.000 1.607 124 A CA -0.182 51.828 52.037 -0.045 0.000 1.370 124 A CB -0.514 18.463 19.000 -0.039 0.000 0.934 124 A HN 0.321 nan 8.150 nan 0.000 0.628 125 S N -0.613 115.094 115.700 0.012 0.000 2.458 125 S HA 0.085 4.555 4.470 0.000 0.000 0.223 125 S C 1.070 175.731 174.600 0.102 0.000 1.019 125 S CA 0.123 58.351 58.200 0.047 0.000 0.937 125 S CB -0.075 63.144 63.200 0.032 0.000 0.788 125 S HN 0.589 nan 8.310 nan 0.000 0.511 126 R N 2.138 122.722 120.500 0.140 0.000 2.404 126 R HA 0.592 4.932 4.340 0.000 0.000 0.291 126 R C 0.125 176.477 176.300 0.087 0.000 1.025 126 R CA -0.110 56.087 56.100 0.162 0.000 0.991 126 R CB 0.765 31.208 30.300 0.239 0.000 1.053 126 R HN 0.138 nan 8.270 nan 0.000 0.479 127 T N 0.458 115.062 114.554 0.082 0.000 2.920 127 T HA 0.218 4.568 4.350 0.000 0.000 0.292 127 T C 0.128 174.869 174.700 0.069 0.000 1.093 127 T CA -0.458 61.684 62.100 0.071 0.000 0.944 127 T CB 0.576 69.489 68.868 0.075 0.000 1.605 127 T HN 0.528 nan 8.240 nan 0.000 0.590 128 S N 1.188 116.934 115.700 0.076 0.000 3.120 128 S HA 0.284 4.754 4.470 0.000 0.000 0.259 128 S C 1.540 176.210 174.600 0.117 0.000 1.191 128 S CA 0.087 58.338 58.200 0.085 0.000 1.257 128 S CB -1.074 62.174 63.200 0.080 0.000 0.964 128 S HN 0.672 nan 8.310 nan 0.000 0.473 129 A N 1.546 124.450 122.820 0.141 0.000 1.851 129 A HA -0.072 4.248 4.320 0.000 0.000 0.216 129 A C 1.203 178.856 177.584 0.115 0.000 1.195 129 A CA 1.335 53.550 52.037 0.296 0.000 0.622 129 A CB -0.660 18.609 19.000 0.447 0.000 0.831 129 A HN 0.531 nan 8.150 nan 0.000 0.444 130 D N -1.752 118.585 120.400 -0.104 0.000 3.229 130 D HA -0.276 4.364 4.640 0.000 0.000 0.210 130 D C 0.943 177.218 176.300 -0.042 0.000 1.549 130 D CA 1.669 55.646 54.000 -0.039 0.000 1.062 130 D CB -0.855 39.989 40.800 0.072 0.000 0.665 130 D HN 0.365 nan 8.370 nan 0.000 0.766 131 D N -0.026 120.411 120.400 0.061 0.000 2.569 131 D HA -0.331 4.309 4.640 0.000 0.000 0.191 131 D C 1.608 178.051 176.300 0.238 0.000 1.042 131 D CA 3.086 57.166 54.000 0.133 0.000 0.873 131 D CB -0.215 40.670 40.800 0.142 0.000 0.946 131 D HN 0.444 nan 8.370 nan 0.000 0.467 132 K N -0.415 120.117 120.400 0.221 0.000 2.207 132 K HA -0.193 4.127 4.320 0.000 0.000 0.208 132 K C 2.021 178.888 176.600 0.445 0.000 1.046 132 K CA 1.955 58.423 56.287 0.302 0.000 0.929 132 K CB -0.465 32.240 32.500 0.342 0.000 0.720 132 K HN 0.696 nan 8.250 nan 0.000 0.463 133 W N -2.769 118.664 121.300 0.221 0.000 1.767 133 W HA 0.131 4.791 4.660 0.000 0.000 0.154 133 W C 1.058 177.731 176.519 0.256 0.000 0.743 133 W CA -0.435 57.050 57.345 0.234 0.000 0.867 133 W CB -0.622 28.919 29.460 0.134 0.000 0.673 133 W HN -0.188 nan 8.180 nan 0.000 0.612 134 L N 2.457 123.213 121.223 -0.779 0.000 2.017 134 L HA -0.052 4.288 4.340 0.000 0.000 0.208 134 L C -0.483 176.385 176.870 -0.004 0.000 1.073 134 L CA 2.265 56.695 54.840 -0.683 0.000 0.745 134 L CB -1.697 39.918 42.059 -0.740 0.000 0.894 134 L HN -0.200 nan 8.230 nan 0.000 0.432 135 P HA -0.192 nan 4.420 nan 0.000 0.217 135 P C 1.956 179.222 177.300 -0.056 0.000 1.150 135 P CA 1.186 64.232 63.100 -0.091 0.000 0.832 135 P CB -0.033 31.432 31.700 -0.391 0.000 0.787 136 L N -2.265 119.042 121.223 0.140 0.000 2.191 136 L HA -0.201 4.139 4.340 0.000 0.000 0.212 136 L C 2.343 179.443 176.870 0.384 0.000 1.103 136 L CA 1.462 56.527 54.840 0.375 0.000 0.769 136 L CB -0.458 42.009 42.059 0.679 0.000 0.908 136 L HN -0.054 nan 8.230 nan 0.000 0.438 137 Y N -0.204 120.259 120.300 0.273 0.000 2.231 137 Y HA -0.124 4.426 4.550 -0.000 0.000 0.294 137 Y C 2.152 178.237 175.900 0.309 0.000 1.120 137 Y CA 1.414 59.697 58.100 0.305 0.000 1.141 137 Y CB -0.084 38.585 38.460 0.349 0.000 1.022 137 Y HN 0.043 nan 8.280 nan 0.000 0.523 138 L N -0.559 120.858 121.223 0.323 0.000 2.046 138 L HA -0.245 4.095 4.340 0.000 0.000 0.208 138 L C 2.339 179.446 176.870 0.396 0.000 1.077 138 L CA 1.302 56.364 54.840 0.370 0.000 0.747 138 L CB -0.629 41.610 42.059 0.300 0.000 0.896 138 L HN 0.261 nan 8.230 nan 0.000 0.432 139 L N -0.734 120.642 121.223 0.253 0.000 2.093 139 L HA -0.091 4.249 4.340 0.000 0.000 0.208 139 L C 2.700 179.715 176.870 0.241 0.000 1.085 139 L CA 1.168 56.144 54.840 0.226 0.000 0.755 139 L CB -1.114 40.993 42.059 0.080 0.000 0.904 139 L HN 0.296 nan 8.230 nan 0.000 0.435 140 G N 0.677 109.586 108.800 0.181 0.000 2.529 140 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 140 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 140 G C 1.547 176.452 174.900 0.008 0.000 1.177 140 G CA 1.031 46.199 45.100 0.114 0.000 0.773 140 G HN 0.305 nan 8.290 nan 0.000 0.573 141 L N -0.770 120.400 121.223 -0.089 0.000 2.191 141 L HA -0.077 4.263 4.340 0.000 0.000 0.212 141 L C 2.536 179.247 176.870 -0.264 0.000 1.103 141 L CA 1.113 55.717 54.840 -0.394 0.000 0.769 141 L CB -0.620 41.096 42.059 -0.571 0.000 0.908 141 L HN 0.399 nan 8.230 nan 0.000 0.438 142 Y N 1.196 121.514 120.300 0.029 0.000 2.207 142 Y HA -0.338 4.212 4.550 -0.000 0.000 0.287 142 Y C 2.935 178.835 175.900 0.001 0.000 1.156 142 Y CA 1.679 59.862 58.100 0.139 0.000 1.182 142 Y CB -0.024 38.572 38.460 0.226 0.000 0.979 142 Y HN 0.059 nan 8.280 nan 0.000 0.521 143 R N -0.148 120.241 120.500 -0.185 0.000 2.057 143 R HA -0.105 4.235 4.340 0.000 0.000 0.229 143 R C 1.950 178.130 176.300 -0.201 0.000 1.136 143 R CA 1.690 57.641 56.100 -0.249 0.000 0.952 143 R CB -0.503 29.754 30.300 -0.072 0.000 0.848 143 R HN 0.307 nan 8.270 nan 0.000 0.430 144 V N 0.732 120.535 119.914 -0.186 0.000 2.688 144 V HA -0.146 3.974 4.120 0.000 0.000 0.256 144 V C 2.246 178.246 176.094 -0.158 0.000 1.084 144 V CA 1.838 64.060 62.300 -0.130 0.000 1.103 144 V CB -0.872 30.862 31.823 -0.148 0.000 0.688 144 V HN 0.641 nan 8.190 nan 0.000 0.480 145 G N -0.487 108.127 108.800 -0.309 0.000 2.572 145 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 145 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 145 G C 1.697 176.520 174.900 -0.127 0.000 1.133 145 G CA 0.325 45.292 45.100 -0.221 0.000 0.791 145 G HN 0.384 nan 8.290 nan 0.000 0.538 146 R N 0.424 120.827 120.500 -0.162 0.000 2.073 146 R HA -0.035 4.305 4.340 0.000 0.000 0.229 146 R C 0.824 177.092 176.300 -0.052 0.000 1.120 146 R CA 1.122 57.151 56.100 -0.118 0.000 0.967 146 R CB -0.821 29.382 30.300 -0.162 0.000 0.862 146 R HN 0.261 nan 8.270 nan 0.000 0.436 147 T N 0.829 115.366 114.554 -0.027 0.000 2.851 147 T HA 0.047 4.397 4.350 0.000 0.000 0.298 147 T C 0.863 175.569 174.700 0.010 0.000 0.977 147 T CA -0.408 61.701 62.100 0.014 0.000 1.126 147 T CB 1.319 70.220 68.868 0.055 0.000 0.916 147 T HN 0.180 nan 8.240 nan 0.000 0.529 148 Q N 3.567 123.371 119.800 0.007 0.000 2.036 148 Q HA 0.066 4.406 4.340 0.000 0.000 0.195 148 Q C 1.439 177.441 176.000 0.002 0.000 0.971 148 Q CA 0.967 56.762 55.803 -0.013 0.000 0.826 148 Q CB -0.231 28.505 28.738 -0.003 0.000 0.896 148 Q HN 0.861 nan 8.270 nan 0.000 0.449 149 M N 0.431 120.054 119.600 0.039 0.000 2.081 149 M HA 0.043 4.523 4.480 0.000 0.000 0.259 149 M C -1.617 174.764 176.300 0.135 0.000 1.274 149 M CA -0.689 54.650 55.300 0.064 0.000 1.103 149 M CB -0.948 31.686 32.600 0.057 0.000 1.349 149 M HN -0.240 nan 8.290 nan 0.000 0.435 150 P HA -0.066 nan 4.420 nan 0.000 0.244 150 P C 0.773 178.182 177.300 0.181 0.000 1.211 150 P CA 0.911 64.146 63.100 0.225 0.000 0.760 150 P CB -0.307 31.473 31.700 0.134 0.000 0.961 151 E N -0.351 119.936 120.200 0.145 0.000 2.409 151 E HA -0.198 4.152 4.350 0.000 0.000 0.198 151 E C 1.457 178.131 176.600 0.123 0.000 1.024 151 E CA 0.555 57.014 56.400 0.099 0.000 0.861 151 E CB -0.235 29.510 29.700 0.075 0.000 0.788 151 E HN 0.408 nan 8.360 nan 0.000 0.521 152 Y N 0.006 120.328 120.300 0.037 0.000 2.109 152 Y HA -0.112 4.438 4.550 -0.000 0.000 0.285 152 Y C 2.159 178.103 175.900 0.074 0.000 1.131 152 Y CA 1.232 59.361 58.100 0.047 0.000 1.121 152 Y CB -0.450 38.045 38.460 0.059 0.000 0.987 152 Y HN -0.148 nan 8.280 nan 0.000 0.495 153 R N 1.144 121.192 120.500 -0.753 0.000 2.189 153 R HA -0.054 4.286 4.340 0.000 0.000 0.223 153 R C 2.268 178.454 176.300 -0.190 0.000 1.092 153 R CA 1.156 56.916 56.100 -0.566 0.000 0.989 153 R CB -0.418 29.550 30.300 -0.553 0.000 0.876 153 R HN 0.514 nan 8.270 nan 0.000 0.457 154 K N -0.027 120.311 120.400 -0.103 0.000 2.152 154 K HA -0.159 4.161 4.320 0.000 0.000 0.206 154 K C 1.253 177.841 176.600 -0.020 0.000 1.048 154 K CA 1.548 57.813 56.287 -0.036 0.000 0.933 154 K CB 0.094 32.593 32.500 -0.002 0.000 0.721 154 K HN -0.068 nan 8.250 nan 0.000 0.447 155 K N -0.042 120.349 120.400 -0.016 0.000 2.353 155 K HA 0.171 4.491 4.320 0.000 0.000 0.195 155 K C 1.400 178.013 176.600 0.022 0.000 1.031 155 K CA -0.119 56.174 56.287 0.010 0.000 1.079 155 K CB 0.391 32.907 32.500 0.026 0.000 0.857 155 K HN 0.066 nan 8.250 nan 0.000 0.535 156 L N 0.611 121.836 121.223 0.003 0.000 2.492 156 L HA 0.069 4.409 4.340 0.000 0.000 0.223 156 L C 1.460 178.399 176.870 0.115 0.000 1.132 156 L CA 0.539 55.421 54.840 0.070 0.000 0.850 156 L CB 0.103 42.209 42.059 0.079 0.000 0.966 156 L HN 0.278 nan 8.230 nan 0.000 0.454 157 M N -1.336 118.301 119.600 0.062 0.000 2.447 157 M HA -0.116 4.364 4.480 0.000 0.000 0.264 157 M C 1.556 177.893 176.300 0.062 0.000 1.095 157 M CA 0.823 56.162 55.300 0.065 0.000 1.125 157 M CB -0.447 32.167 32.600 0.023 0.000 1.389 157 M HN 0.153 nan 8.290 nan 0.000 0.459 158 D N 1.100 121.531 120.400 0.051 0.000 2.127 158 D HA -0.167 4.473 4.640 0.000 0.000 0.190 158 D C 1.937 178.295 176.300 0.097 0.000 1.000 158 D CA 2.263 56.291 54.000 0.046 0.000 0.839 158 D CB -0.348 40.477 40.800 0.041 0.000 0.955 158 D HN 0.272 nan 8.370 nan 0.000 0.446 159 G N 0.769 109.659 108.800 0.150 0.000 2.587 159 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 159 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 159 G C 1.892 176.941 174.900 0.249 0.000 1.240 159 G CA 1.424 46.669 45.100 0.242 0.000 0.794 159 G HN 0.397 nan 8.290 nan 0.000 0.580 160 L N 0.941 122.303 121.223 0.231 0.000 1.976 160 L HA -0.210 4.130 4.340 0.000 0.000 0.223 160 L C 3.264 180.197 176.870 0.106 0.000 1.081 160 L CA 2.364 57.308 54.840 0.173 0.000 0.784 160 L CB -1.598 40.551 42.059 0.150 0.000 0.896 160 L HN 0.509 nan 8.230 nan 0.000 0.438 161 T N -4.122 110.479 114.554 0.078 0.000 3.051 161 T HA -0.140 4.210 4.350 0.000 0.000 0.269 161 T C 1.389 176.116 174.700 0.046 0.000 1.127 161 T CA 1.530 63.655 62.100 0.042 0.000 1.107 161 T CB -0.502 68.378 68.868 0.019 0.000 0.898 161 T HN 0.333 nan 8.240 nan 0.000 0.517 162 N N -0.350 118.400 118.700 0.083 0.000 2.373 162 N HA 0.133 4.873 4.740 0.000 0.000 0.181 162 N C 1.925 177.525 175.510 0.150 0.000 1.082 162 N CA -0.050 53.062 53.050 0.103 0.000 0.885 162 N CB 0.098 38.660 38.487 0.126 0.000 0.977 162 N HN 0.248 nan 8.380 nan 0.000 0.462 163 Q N -0.392 119.498 119.800 0.149 0.000 2.089 163 Q HA 0.105 4.445 4.340 0.000 0.000 0.195 163 Q C 1.680 177.692 176.000 0.020 0.000 0.963 163 Q CA 0.871 56.758 55.803 0.140 0.000 0.834 163 Q CB -0.232 28.572 28.738 0.111 0.000 0.906 163 Q HN 0.359 nan 8.270 nan 0.000 0.452 164 C N 1.365 120.657 119.300 -0.014 0.000 2.388 164 C HA -0.121 4.339 4.460 0.000 0.000 0.299 164 C C 1.212 176.189 174.990 -0.021 0.000 1.390 164 C CA 0.140 59.130 59.018 -0.048 0.000 1.808 164 C CB -1.253 26.469 27.740 -0.031 0.000 1.831 164 C HN 0.296 nan 8.230 nan 0.000 0.548 165 K N 0.840 121.250 120.400 0.018 0.000 2.062 165 K HA 0.104 4.424 4.320 0.000 0.000 0.251 165 K C 0.321 176.938 176.600 0.027 0.000 1.113 165 K CA 0.305 56.610 56.287 0.029 0.000 1.096 165 K CB -0.387 32.147 32.500 0.055 0.000 1.099 165 K HN 0.315 nan 8.250 nan 0.000 0.350 166 M N 2.998 122.602 119.600 0.006 0.000 2.503 166 M HA -0.236 4.244 4.480 0.000 0.000 0.208 166 M C -0.080 176.218 176.300 -0.003 0.000 0.434 166 M CA 0.756 56.060 55.300 0.007 0.000 0.551 166 M CB -1.417 31.198 32.600 0.025 0.000 2.025 166 M HN 0.711 nan 8.290 nan 0.000 0.827 167 I N -4.060 116.474 120.570 -0.059 0.000 5.457 167 I HA 0.041 4.211 4.170 0.000 0.000 0.343 167 I C -0.018 175.946 176.117 -0.254 0.000 1.073 167 I CA 0.200 61.414 61.300 -0.144 0.000 1.649 167 I CB -0.563 37.333 38.000 -0.172 0.000 2.101 167 I HN 0.501 nan 8.210 nan 0.000 0.707 168 N N 3.889 122.450 118.700 -0.232 0.000 2.639 168 N HA -0.252 4.488 4.740 0.000 0.000 0.305 168 N C -0.376 174.964 175.510 -0.284 0.000 1.282 168 N CA 1.428 54.345 53.050 -0.222 0.000 0.691 168 N CB -0.031 38.385 38.487 -0.118 0.000 1.022 168 N HN 0.782 nan 8.380 nan 0.000 0.531 169 E N 1.418 121.397 120.200 -0.369 0.000 3.995 169 E HA 0.418 4.768 4.350 0.000 0.000 0.227 169 E C -0.132 176.372 176.600 -0.160 0.000 0.888 169 E CA -0.067 56.155 56.400 -0.297 0.000 1.376 169 E CB 0.835 30.255 29.700 -0.467 0.000 1.869 169 E HN 0.617 nan 8.360 nan 0.000 0.399 170 Q N -1.176 118.561 119.800 -0.105 0.000 2.860 170 Q HA 0.225 4.565 4.340 0.000 0.000 0.401 170 Q C -0.340 175.721 176.000 0.103 0.000 0.669 170 Q CA -0.737 55.077 55.803 0.019 0.000 0.916 170 Q CB 0.039 28.812 28.738 0.059 0.000 1.310 170 Q HN 0.381 nan 8.270 nan 0.000 0.394 171 F N 1.368 121.326 119.950 0.012 0.000 2.364 171 F HA -0.125 4.402 4.527 0.000 0.000 0.277 171 F C 1.484 177.330 175.800 0.077 0.000 1.218 171 F CA 1.777 59.818 58.000 0.069 0.000 1.302 171 F CB 0.362 39.406 39.000 0.073 0.000 1.443 171 F HN 0.661 nan 8.300 nan 0.000 0.498 172 E N -1.068 118.954 120.200 -0.297 0.000 2.763 172 E HA 0.145 4.495 4.350 0.000 0.000 0.282 172 E C -2.405 174.094 176.600 -0.168 0.000 1.124 172 E CA -0.042 56.285 56.400 -0.122 0.000 2.045 172 E CB -0.181 29.513 29.700 -0.010 0.000 2.468 172 E HN 0.376 nan 8.360 nan 0.000 1.058 173 P HA 0.229 nan 4.420 nan 0.000 0.337 173 P C 0.278 177.547 177.300 -0.052 0.000 1.340 173 P CA -0.002 62.966 63.100 -0.220 0.000 0.764 173 P CB 1.211 32.715 31.700 -0.326 0.000 1.718 174 L N -1.949 119.285 121.223 0.018 0.000 2.376 174 L HA 0.216 4.556 4.340 0.000 0.000 0.153 174 L C 0.619 177.556 176.870 0.111 0.000 1.272 174 L CA 0.012 54.941 54.840 0.149 0.000 1.005 174 L CB -0.082 42.021 42.059 0.074 0.000 2.027 174 L HN -0.007 nan 8.230 nan 0.000 0.495 175 V N 3.046 122.961 119.914 0.002 0.000 2.521 175 V HA 0.139 4.259 4.120 0.000 0.000 0.286 175 V C -1.309 174.773 176.094 -0.020 0.000 1.034 175 V CA -1.261 61.032 62.300 -0.012 0.000 1.045 175 V CB 0.783 32.577 31.823 -0.049 0.000 0.974 175 V HN 0.159 nan 8.190 nan 0.000 0.480 176 P HA -0.210 nan 4.420 nan 0.000 0.233 176 P C 0.488 177.814 177.300 0.042 0.000 0.801 176 P CA 1.728 64.904 63.100 0.128 0.000 1.108 176 P CB 0.161 31.892 31.700 0.051 0.000 0.711 177 E N -4.728 115.388 120.200 -0.140 0.000 1.418 177 E HA 0.247 4.597 4.350 0.000 0.000 0.203 177 E C -0.287 176.173 176.600 -0.235 0.000 2.199 177 E CA 0.353 56.623 56.400 -0.216 0.000 1.323 177 E CB -0.613 28.680 29.700 -0.678 0.000 1.159 177 E HN 0.485 nan 8.360 nan 0.000 0.743 178 G N 0.809 109.456 108.800 -0.255 0.000 2.131 178 G HA2 -0.267 3.693 3.960 0.000 0.000 0.223 178 G HA3 -0.267 3.693 3.960 0.000 0.000 0.223 178 G C -0.230 174.623 174.900 -0.078 0.000 0.990 178 G CA 0.738 45.750 45.100 -0.147 0.000 0.671 178 G HN 0.472 nan 8.290 nan 0.000 0.521 179 R N -1.626 118.838 120.500 -0.060 0.000 2.318 179 R HA -0.100 4.240 4.340 0.000 0.000 0.352 179 R C -0.255 176.036 176.300 -0.015 0.000 1.046 179 R CA 0.967 57.058 56.100 -0.016 0.000 0.745 179 R CB -1.524 28.772 30.300 -0.006 0.000 2.292 179 R HN 0.441 nan 8.270 nan 0.000 0.475 180 D N -0.385 120.004 120.400 -0.019 0.000 1.903 180 D HA 0.109 4.749 4.640 0.000 0.000 0.387 180 D C 0.970 177.240 176.300 -0.050 0.000 1.124 180 D CA 0.486 54.467 54.000 -0.032 0.000 1.078 180 D CB 0.102 40.873 40.800 -0.049 0.000 1.882 180 D HN 0.202 nan 8.370 nan 0.000 0.529 181 I N 0.934 121.436 120.570 -0.114 0.000 3.716 181 I HA 0.107 4.277 4.170 0.000 0.000 0.229 181 I C 1.837 177.804 176.117 -0.250 0.000 1.022 181 I CA 0.412 61.580 61.300 -0.219 0.000 1.503 181 I CB -1.050 36.653 38.000 -0.495 0.000 1.378 181 I HN 0.006 nan 8.210 nan 0.000 0.449 182 F N 1.571 121.168 119.950 -0.589 0.000 2.664 182 F HA 0.186 4.713 4.527 0.000 0.000 0.296 182 F C 1.227 176.364 175.800 -1.106 0.000 1.125 182 F CA -0.511 56.620 58.000 -1.448 0.000 1.444 182 F CB -2.143 35.933 39.000 -1.540 0.000 1.114 182 F HN 0.267 nan 8.300 nan 0.000 0.576 183 D N 0.597 121.043 120.400 0.077 0.000 2.344 183 D HA 0.036 4.676 4.640 0.000 0.000 0.242 183 D C 1.298 177.608 176.300 0.018 0.000 1.159 183 D CA 0.249 54.226 54.000 -0.037 0.000 0.859 183 D CB -0.682 40.133 40.800 0.026 0.000 0.925 183 D HN 0.280 nan 8.370 nan 0.000 0.510 184 V N -1.273 118.644 119.914 0.005 0.000 3.644 184 V HA 0.016 4.136 4.120 0.000 0.000 0.267 184 V C 1.461 177.702 176.094 0.246 0.000 1.277 184 V CA -0.195 62.173 62.300 0.115 0.000 1.096 184 V CB -0.604 31.288 31.823 0.115 0.000 0.828 184 V HN 0.210 nan 8.190 nan 0.000 0.446 185 W N 1.964 123.273 121.300 0.015 0.000 2.364 185 W HA 0.002 4.662 4.660 0.000 0.000 0.281 185 W C 2.392 178.979 176.519 0.113 0.000 1.219 185 W CA 0.860 58.129 57.345 -0.126 0.000 1.220 185 W CB -1.560 27.588 29.460 -0.521 0.000 1.127 185 W HN 0.354 nan 8.180 nan 0.000 0.556 186 G N 0.596 109.661 108.800 0.440 0.000 2.513 186 G HA2 -0.385 3.575 3.960 0.000 0.000 0.219 186 G HA3 -0.385 3.575 3.960 0.000 0.000 0.219 186 G C 1.441 176.518 174.900 0.296 0.000 1.160 186 G CA 1.475 46.837 45.100 0.436 0.000 0.767 186 G HN 0.335 nan 8.290 nan 0.000 0.571 187 N N 0.180 119.013 118.700 0.222 0.000 2.550 187 N HA -0.004 4.736 4.740 0.000 0.000 0.186 187 N C 0.104 175.700 175.510 0.142 0.000 1.110 187 N CA 0.168 53.313 53.050 0.157 0.000 0.912 187 N CB -0.001 38.558 38.487 0.120 0.000 0.968 187 N HN 0.291 nan 8.380 nan 0.000 0.448 188 D N -0.826 119.678 120.400 0.172 0.000 2.402 188 D HA 0.036 4.676 4.640 0.000 0.000 0.235 188 D C 1.092 177.475 176.300 0.140 0.000 1.226 188 D CA -0.092 53.991 54.000 0.138 0.000 0.918 188 D CB 0.474 41.345 40.800 0.118 0.000 1.043 188 D HN 0.063 nan 8.370 nan 0.000 0.506 189 S N 3.971 119.736 115.700 0.108 0.000 2.421 189 S HA -0.302 4.168 4.470 0.000 0.000 0.239 189 S C 1.510 176.165 174.600 0.092 0.000 1.054 189 S CA 1.650 59.908 58.200 0.096 0.000 1.035 189 S CB -0.177 63.083 63.200 0.100 0.000 0.840 189 S HN 0.561 nan 8.310 nan 0.000 0.475 190 N N -0.709 118.056 118.700 0.108 0.000 2.409 190 N HA 0.069 4.809 4.740 0.000 0.000 0.174 190 N C 1.357 176.924 175.510 0.095 0.000 1.037 190 N CA 0.997 54.103 53.050 0.093 0.000 0.898 190 N CB -0.584 37.964 38.487 0.102 0.000 1.010 190 N HN 0.704 nan 8.380 nan 0.000 0.445 191 Y N 2.301 122.583 120.300 -0.030 0.000 2.133 191 Y HA -0.242 4.308 4.550 0.000 0.000 0.287 191 Y C 2.696 178.519 175.900 -0.128 0.000 1.134 191 Y CA 2.232 60.286 58.100 -0.077 0.000 1.133 191 Y CB -0.425 37.990 38.460 -0.076 0.000 0.987 191 Y HN 0.119 nan 8.280 nan 0.000 0.502 192 T N -1.550 112.877 114.554 -0.212 0.000 2.759 192 T HA -0.245 4.105 4.350 0.000 0.000 0.269 192 T C 1.731 176.256 174.700 -0.291 0.000 1.042 192 T CA 1.888 63.747 62.100 -0.402 0.000 1.140 192 T CB -0.471 68.290 68.868 -0.179 0.000 0.864 192 T HN 0.340 nan 8.240 nan 0.000 0.455 193 K N 0.574 120.922 120.400 -0.086 0.000 2.097 193 K HA 0.097 4.417 4.320 0.000 0.000 0.206 193 K C 2.277 178.920 176.600 0.071 0.000 1.049 193 K CA 1.498 57.837 56.287 0.087 0.000 0.933 193 K CB -0.348 32.232 32.500 0.134 0.000 0.717 193 K HN 0.458 nan 8.250 nan 0.000 0.442 194 I N 0.372 120.922 120.570 -0.034 0.000 2.252 194 I HA -0.252 3.918 4.170 0.000 0.000 0.245 194 I C 2.107 178.114 176.117 -0.183 0.000 1.102 194 I CA 0.872 62.162 61.300 -0.017 0.000 1.385 194 I CB -0.319 37.696 38.000 0.024 0.000 1.064 194 I HN -0.069 nan 8.210 nan 0.000 0.414 195 V N 1.399 121.095 119.914 -0.362 0.000 2.233 195 V HA -0.339 3.781 4.120 0.000 0.000 0.247 195 V C 2.832 178.749 176.094 -0.295 0.000 1.050 195 V CA 2.185 64.260 62.300 -0.374 0.000 1.010 195 V CB -1.242 30.199 31.823 -0.637 0.000 0.637 195 V HN 0.502 nan 8.190 nan 0.000 0.444 196 A N 0.140 122.709 122.820 -0.417 0.000 1.873 196 A HA -0.227 4.093 4.320 0.000 0.000 0.218 196 A C 2.449 179.666 177.584 -0.611 0.000 1.193 196 A CA 2.723 54.296 52.037 -0.773 0.000 0.629 196 A CB -1.054 17.043 19.000 -1.504 0.000 0.826 196 A HN 0.646 nan 8.150 nan 0.000 0.447 197 A N -0.816 121.942 122.820 -0.104 0.000 1.908 197 A HA -0.030 4.290 4.320 0.000 0.000 0.218 197 A C 2.277 179.779 177.584 -0.137 0.000 1.181 197 A CA 1.923 53.986 52.037 0.043 0.000 0.627 197 A CB -1.047 17.949 19.000 -0.007 0.000 0.818 197 A HN 0.429 nan 8.150 nan 0.000 0.445 198 V N 0.320 120.126 119.914 -0.180 0.000 2.255 198 V HA -0.300 3.820 4.120 0.000 0.000 0.247 198 V C 2.354 178.552 176.094 0.173 0.000 1.051 198 V CA 2.659 64.930 62.300 -0.047 0.000 1.018 198 V CB -0.814 31.013 31.823 0.007 0.000 0.641 198 V HN 0.770 nan 8.190 nan 0.000 0.445 199 D N -0.866 119.578 120.400 0.074 0.000 2.144 199 D HA -0.243 4.397 4.640 0.000 0.000 0.199 199 D C 2.177 178.579 176.300 0.171 0.000 0.984 199 D CA 1.684 55.785 54.000 0.167 0.000 0.834 199 D CB -0.125 40.764 40.800 0.147 0.000 0.955 199 D HN 0.404 nan 8.370 nan 0.000 0.465 200 M N -0.884 118.658 119.600 -0.097 0.000 2.229 200 M HA -0.085 4.395 4.480 0.000 0.000 0.264 200 M C 1.649 178.129 176.300 0.300 0.000 1.063 200 M CA 1.142 56.477 55.300 0.058 0.000 1.114 200 M CB -0.147 32.363 32.600 -0.150 0.000 1.387 200 M HN 0.174 nan 8.290 nan 0.000 0.420 201 F N 0.273 120.255 119.950 0.054 0.000 2.163 201 F HA -0.021 4.506 4.527 0.000 0.000 0.297 201 F C 1.102 176.889 175.800 -0.021 0.000 1.094 201 F CA 1.418 59.441 58.000 0.037 0.000 1.290 201 F CB -0.363 38.487 39.000 -0.250 0.000 1.017 201 F HN 0.074 nan 8.300 nan 0.000 0.483 202 F N -0.987 119.145 119.950 0.302 0.000 2.811 202 F HA 0.004 4.531 4.527 0.000 0.000 0.301 202 F C 1.888 177.720 175.800 0.054 0.000 1.151 202 F CA 0.627 58.712 58.000 0.141 0.000 1.412 202 F CB -0.508 38.614 39.000 0.204 0.000 1.113 202 F HN 0.138 nan 8.300 nan 0.000 0.579 203 H N -0.646 118.484 119.070 0.099 0.000 2.548 203 H HA 0.035 4.591 4.556 0.000 0.000 0.265 203 H C 1.845 177.058 175.328 -0.192 0.000 0.969 203 H CA 0.737 56.794 56.048 0.014 0.000 1.155 203 H CB 0.296 30.113 29.762 0.090 0.000 1.394 203 H HN 0.217 nan 8.280 nan 0.000 0.570 204 M N -0.738 118.606 119.600 -0.428 0.000 2.553 204 M HA 0.199 4.679 4.480 0.000 0.000 0.255 204 M C -0.225 175.559 176.300 -0.860 0.000 1.181 204 M CA 1.152 55.906 55.300 -0.909 0.000 1.210 204 M CB 0.035 31.747 32.600 -1.480 0.000 1.280 204 M HN 0.060 nan 8.290 nan 0.000 0.495 205 F N 1.577 121.285 119.950 -0.403 0.000 2.752 205 F HA 0.350 4.877 4.527 0.000 0.000 0.332 205 F C 0.994 176.766 175.800 -0.046 0.000 1.188 205 F CA -0.268 57.590 58.000 -0.238 0.000 1.296 205 F CB -0.914 37.909 39.000 -0.295 0.000 1.526 205 F HN 0.126 nan 8.300 nan 0.000 0.576 206 K N 0.387 120.774 120.400 -0.021 0.000 2.444 206 K HA -0.227 4.093 4.320 0.000 0.000 0.200 206 K C 1.732 178.375 176.600 0.071 0.000 1.045 206 K CA 1.223 57.521 56.287 0.018 0.000 0.934 206 K CB 0.039 32.488 32.500 -0.085 0.000 0.756 206 K HN 0.323 nan 8.250 nan 0.000 0.477 207 K N 0.088 120.551 120.400 0.105 0.000 2.387 207 K HA 0.014 4.334 4.320 0.000 0.000 0.203 207 K C -0.034 176.637 176.600 0.118 0.000 1.030 207 K CA -0.201 56.134 56.287 0.080 0.000 1.099 207 K CB 0.371 32.893 32.500 0.036 0.000 0.863 207 K HN 0.096 nan 8.250 nan 0.000 0.529 208 H N 1.481 120.630 119.070 0.131 0.000 2.852 208 H HA -0.048 4.508 4.556 0.000 0.000 0.362 208 H C 0.452 175.800 175.328 0.034 0.000 1.122 208 H CA 1.309 57.443 56.048 0.144 0.000 1.419 208 H CB 1.171 31.160 29.762 0.378 0.000 1.401 208 H HN 0.299 nan 8.280 nan 0.000 0.609 209 E N 1.713 121.855 120.200 -0.097 0.000 2.150 209 E HA -0.101 4.249 4.350 0.000 0.000 0.193 209 E C 1.655 178.245 176.600 -0.016 0.000 0.985 209 E CA 1.161 57.533 56.400 -0.046 0.000 0.814 209 E CB -0.040 29.597 29.700 -0.105 0.000 0.752 209 E HN 0.327 nan 8.360 nan 0.000 0.466 210 C N 0.988 120.397 119.300 0.181 0.000 2.673 210 C HA 0.423 4.883 4.460 0.000 0.000 0.274 210 C C 2.302 176.728 174.990 -0.941 0.000 1.276 210 C CA -0.083 58.717 59.018 -0.363 0.000 1.701 210 C CB -1.089 26.546 27.740 -0.174 0.000 1.836 210 C HN 0.537 nan 8.230 nan 0.000 0.596 211 A N 1.396 123.816 122.820 -0.666 0.000 2.225 211 A HA -0.099 4.221 4.320 0.000 0.000 0.215 211 A C 2.168 179.322 177.584 -0.717 0.000 1.164 211 A CA 1.651 53.139 52.037 -0.915 0.000 0.710 211 A CB -0.461 18.413 19.000 -0.209 0.000 0.780 211 A HN 0.704 nan 8.150 nan 0.000 0.473 212 S N -1.082 114.251 115.700 -0.612 0.000 2.537 212 S HA -0.077 4.393 4.470 0.000 0.000 0.240 212 S C 1.488 175.894 174.600 -0.325 0.000 0.981 212 S CA 0.751 58.684 58.200 -0.444 0.000 0.948 212 S CB -0.961 62.141 63.200 -0.164 0.000 0.759 212 S HN 0.583 nan 8.310 nan 0.000 0.531 213 F N 2.091 121.828 119.950 -0.356 0.000 2.234 213 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 213 F C 2.636 178.374 175.800 -0.103 0.000 1.087 213 F CA 0.141 58.038 58.000 -0.171 0.000 1.340 213 F CB -0.125 38.769 39.000 -0.176 0.000 1.031 213 F HN 0.115 nan 8.300 nan 0.000 0.500 214 R N 0.099 120.565 120.500 -0.056 0.000 2.316 214 R HA -0.197 4.143 4.340 0.000 0.000 0.232 214 R C 0.524 176.859 176.300 0.058 0.000 1.137 214 R CA 0.843 56.933 56.100 -0.016 0.000 1.012 214 R CB -1.312 28.909 30.300 -0.131 0.000 0.859 214 R HN 0.453 nan 8.270 nan 0.000 0.474 215 Y N -0.146 120.243 120.300 0.149 0.000 2.706 215 Y HA 0.107 4.657 4.550 0.000 0.000 0.362 215 Y C 1.571 177.551 175.900 0.133 0.000 1.107 215 Y CA -0.217 57.959 58.100 0.126 0.000 1.477 215 Y CB 0.328 38.853 38.460 0.109 0.000 1.326 215 Y HN 0.188 nan 8.280 nan 0.000 0.499 216 G N -1.849 107.112 108.800 0.270 0.000 4.378 216 G HA2 -0.155 3.805 3.960 0.000 0.000 0.191 216 G HA3 -0.155 3.805 3.960 0.000 0.000 0.191 216 G C 0.890 175.918 174.900 0.213 0.000 0.748 216 G CA 0.069 45.291 45.100 0.203 0.000 0.826 216 G HN 0.230 nan 8.290 nan 0.000 0.464 217 T N 0.744 115.429 114.554 0.217 0.000 3.081 217 T HA 0.266 4.616 4.350 0.000 0.000 0.255 217 T C 2.023 176.852 174.700 0.215 0.000 1.113 217 T CA 0.682 62.913 62.100 0.219 0.000 1.082 217 T CB -0.116 68.851 68.868 0.165 0.000 0.939 217 T HN 0.286 nan 8.240 nan 0.000 0.506 218 I N 1.540 122.225 120.570 0.191 0.000 2.546 218 I HA -0.056 4.114 4.170 0.000 0.000 0.255 218 I C 2.024 178.231 176.117 0.150 0.000 1.163 218 I CA 0.942 62.347 61.300 0.175 0.000 1.457 218 I CB 0.105 38.207 38.000 0.170 0.000 1.092 218 I HN 0.166 nan 8.210 nan 0.000 0.434 219 V N -2.420 117.568 119.914 0.124 0.000 3.444 219 V HA -0.085 4.035 4.120 0.000 0.000 0.271 219 V C 2.109 178.266 176.094 0.104 0.000 1.188 219 V CA 1.487 63.830 62.300 0.071 0.000 1.168 219 V CB -0.520 31.286 31.823 -0.027 0.000 0.810 219 V HN 0.371 nan 8.190 nan 0.000 0.500 220 S N 0.868 116.688 115.700 0.201 0.000 2.387 220 S HA -0.056 4.414 4.470 0.000 0.000 0.226 220 S C 1.472 176.118 174.600 0.076 0.000 1.026 220 S CA 0.357 58.696 58.200 0.231 0.000 0.972 220 S CB -0.415 62.955 63.200 0.284 0.000 0.814 220 S HN 0.802 nan 8.310 nan 0.000 0.477 221 R N -0.048 120.455 120.500 0.005 0.000 2.404 221 R HA 0.078 4.418 4.340 0.000 0.000 0.315 221 R C -0.697 175.494 176.300 -0.182 0.000 1.032 221 R CA 0.389 56.253 56.100 -0.393 0.000 0.992 221 R CB -0.809 29.321 30.300 -0.283 0.000 0.959 221 R HN 0.426 nan 8.270 nan 0.000 0.428 222 F N 0.956 120.725 119.950 -0.301 0.000 3.018 222 F HA -0.297 4.230 4.527 -0.000 0.000 0.287 222 F C 0.443 176.204 175.800 -0.065 0.000 0.813 222 F CA 1.003 58.904 58.000 -0.165 0.000 1.209 222 F CB -1.062 37.858 39.000 -0.134 0.000 1.321 222 F HN 0.608 nan 8.300 nan 0.000 0.477 223 K N 1.596 122.025 120.400 0.048 0.000 2.484 223 K HA 0.030 4.350 4.320 0.000 0.000 0.280 223 K C 0.736 177.390 176.600 0.090 0.000 1.013 223 K CA 0.832 57.164 56.287 0.075 0.000 1.029 223 K CB 0.271 32.814 32.500 0.072 0.000 0.902 223 K HN 0.269 nan 8.250 nan 0.000 0.481 224 D N 2.050 122.507 120.400 0.095 0.000 2.945 224 D HA -0.170 4.470 4.640 0.000 0.000 0.225 224 D C -0.732 175.654 176.300 0.143 0.000 1.158 224 D CA 0.939 54.996 54.000 0.096 0.000 0.805 224 D CB -1.727 39.118 40.800 0.075 0.000 1.098 224 D HN 0.514 nan 8.370 nan 0.000 0.426 225 C N -0.088 119.318 119.300 0.176 0.000 2.751 225 C HA 0.646 5.106 4.460 0.000 0.000 0.248 225 C C 2.044 177.146 174.990 0.186 0.000 1.710 225 C CA -0.179 58.980 59.018 0.234 0.000 1.676 225 C CB -0.275 27.639 27.740 0.289 0.000 3.106 225 C HN 0.506 nan 8.230 nan 0.000 0.502 226 A N 1.170 124.091 122.820 0.168 0.000 1.930 226 A HA 0.126 4.446 4.320 0.000 0.000 0.217 226 A C 2.366 180.101 177.584 0.253 0.000 1.175 226 A CA 1.897 54.041 52.037 0.179 0.000 0.627 226 A CB -0.527 18.575 19.000 0.170 0.000 0.815 226 A HN 0.687 nan 8.150 nan 0.000 0.443 227 A N 0.240 123.235 122.820 0.292 0.000 1.903 227 A HA -0.200 4.120 4.320 0.000 0.000 0.219 227 A C 2.161 179.961 177.584 0.359 0.000 1.191 227 A CA 1.771 54.047 52.037 0.398 0.000 0.638 227 A CB -0.776 18.396 19.000 0.286 0.000 0.823 227 A HN 0.507 nan 8.150 nan 0.000 0.451 228 L N -1.128 120.237 121.223 0.238 0.000 2.013 228 L HA -0.271 4.069 4.340 0.000 0.000 0.212 228 L C 3.135 180.071 176.870 0.111 0.000 1.073 228 L CA 1.412 56.355 54.840 0.173 0.000 0.753 228 L CB -0.739 41.324 42.059 0.007 0.000 0.890 228 L HN 0.493 nan 8.230 nan 0.000 0.432 229 A N -0.175 122.659 122.820 0.023 0.000 1.898 229 A HA -0.230 4.090 4.320 0.000 0.000 0.216 229 A C 2.451 180.052 177.584 0.029 0.000 1.181 229 A CA 2.219 54.200 52.037 -0.093 0.000 0.620 229 A CB -0.924 18.040 19.000 -0.060 0.000 0.819 229 A HN 0.515 nan 8.150 nan 0.000 0.442 230 T N -2.434 112.289 114.554 0.281 0.000 2.788 230 T HA -0.179 4.171 4.350 0.000 0.000 0.268 230 T C 1.713 176.647 174.700 0.390 0.000 1.044 230 T CA 1.683 63.990 62.100 0.346 0.000 1.139 230 T CB -0.476 68.562 68.868 0.284 0.000 0.867 230 T HN 0.286 nan 8.240 nan 0.000 0.454 231 F N 2.728 122.879 119.950 0.336 0.000 2.046 231 F HA 0.110 4.637 4.527 -0.000 0.000 0.297 231 F C 2.588 178.474 175.800 0.144 0.000 1.123 231 F CA 1.245 59.464 58.000 0.365 0.000 1.199 231 F CB -1.275 37.896 39.000 0.285 0.000 0.972 231 F HN 0.301 nan 8.300 nan 0.000 0.474 232 G N -0.804 107.977 108.800 -0.033 0.000 2.450 232 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 232 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 232 G C 1.657 176.464 174.900 -0.155 0.000 1.130 232 G CA 1.093 46.041 45.100 -0.254 0.000 0.760 232 G HN 0.467 nan 8.290 nan 0.000 0.557 233 H N -0.538 118.535 119.070 0.005 0.000 2.333 233 H HA 0.037 4.593 4.556 0.000 0.000 0.302 233 H C 2.530 177.831 175.328 -0.045 0.000 1.075 233 H CA 1.058 57.089 56.048 -0.028 0.000 1.348 233 H CB -0.588 29.157 29.762 -0.027 0.000 1.393 233 H HN 0.260 nan 8.280 nan 0.000 0.509 234 L N 0.725 122.022 121.223 0.123 0.000 2.043 234 L HA -0.187 4.153 4.340 0.000 0.000 0.212 234 L C 2.465 179.348 176.870 0.023 0.000 1.075 234 L CA 1.366 56.222 54.840 0.027 0.000 0.752 234 L CB -0.898 41.221 42.059 0.100 0.000 0.891 234 L HN 0.231 nan 8.230 nan 0.000 0.432 235 C N -0.671 118.655 119.300 0.044 0.000 2.453 235 C HA -0.103 4.357 4.460 0.000 0.000 0.277 235 C C 2.692 177.663 174.990 -0.032 0.000 1.262 235 C CA 0.429 59.445 59.018 -0.003 0.000 1.718 235 C CB -0.839 26.837 27.740 -0.106 0.000 2.031 235 C HN 0.450 nan 8.230 nan 0.000 0.480 236 K N 0.602 120.980 120.400 -0.036 0.000 2.097 236 K HA -0.007 4.313 4.320 0.000 0.000 0.206 236 K C 1.816 178.390 176.600 -0.043 0.000 1.049 236 K CA 1.016 57.284 56.287 -0.031 0.000 0.933 236 K CB -0.561 31.937 32.500 -0.003 0.000 0.717 236 K HN 0.440 nan 8.250 nan 0.000 0.442 237 I N 1.579 122.115 120.570 -0.057 0.000 2.876 237 I HA -0.133 4.037 4.170 0.000 0.000 0.264 237 I C 1.521 177.549 176.117 -0.149 0.000 1.204 237 I CA 1.305 62.544 61.300 -0.101 0.000 1.485 237 I CB -0.311 37.615 38.000 -0.123 0.000 1.103 237 I HN 0.182 nan 8.210 nan 0.000 0.446 238 T N -3.594 110.866 114.554 -0.157 0.000 3.054 238 T HA 0.244 4.594 4.350 0.000 0.000 0.255 238 T C 1.540 176.171 174.700 -0.115 0.000 1.035 238 T CA 0.542 62.523 62.100 -0.198 0.000 0.941 238 T CB 0.411 69.107 68.868 -0.287 0.000 1.026 238 T HN 0.387 nan 8.240 nan 0.000 0.533 239 G N 1.835 110.592 108.800 -0.072 0.000 2.196 239 G HA2 -0.315 3.645 3.960 0.000 0.000 0.268 239 G HA3 -0.315 3.645 3.960 0.000 0.000 0.268 239 G C 0.154 175.047 174.900 -0.012 0.000 0.975 239 G CA 0.789 45.864 45.100 -0.042 0.000 0.648 239 G HN 0.603 nan 8.290 nan 0.000 0.538 240 M N 1.125 120.732 119.600 0.011 0.000 2.163 240 M HA 0.463 4.943 4.480 0.000 0.000 0.305 240 M C 1.397 177.735 176.300 0.064 0.000 1.166 240 M CA 0.228 55.568 55.300 0.066 0.000 1.132 240 M CB 0.883 33.567 32.600 0.141 0.000 1.413 240 M HN 0.449 nan 8.290 nan 0.000 0.478 241 S N -0.838 114.913 115.700 0.084 0.000 2.645 241 S HA 0.108 4.578 4.470 0.000 0.000 0.266 241 S C 1.083 175.737 174.600 0.089 0.000 1.258 241 S CA -0.145 58.092 58.200 0.061 0.000 0.990 241 S CB 1.207 64.445 63.200 0.063 0.000 0.967 241 S HN 0.861 nan 8.310 nan 0.000 0.556 242 T N 0.005 114.583 114.554 0.040 0.000 2.788 242 T HA -0.161 4.189 4.350 0.000 0.000 0.268 242 T C 1.447 176.276 174.700 0.215 0.000 1.044 242 T CA 1.645 63.783 62.100 0.065 0.000 1.139 242 T CB -0.776 68.063 68.868 -0.048 0.000 0.867 242 T HN 0.765 nan 8.240 nan 0.000 0.454 243 E N 0.832 121.123 120.200 0.151 0.000 2.158 243 E HA -0.071 4.279 4.350 0.000 0.000 0.191 243 E C 1.735 178.435 176.600 0.167 0.000 0.982 243 E CA 0.918 57.409 56.400 0.151 0.000 0.823 243 E CB -0.324 29.435 29.700 0.098 0.000 0.766 243 E HN 0.565 nan 8.360 nan 0.000 0.468 244 D N 1.483 121.991 120.400 0.180 0.000 2.103 244 D HA -0.063 4.577 4.640 0.000 0.000 0.199 244 D C 2.291 178.782 176.300 0.318 0.000 0.978 244 D CA 0.746 54.878 54.000 0.221 0.000 0.829 244 D CB -0.104 40.824 40.800 0.214 0.000 0.981 244 D HN -0.002 nan 8.370 nan 0.000 0.464 245 V N 1.430 121.558 119.914 0.357 0.000 2.252 245 V HA -0.299 3.821 4.120 0.000 0.000 0.249 245 V C 2.540 178.894 176.094 0.433 0.000 1.056 245 V CA 2.162 64.746 62.300 0.472 0.000 1.022 245 V CB -1.035 31.139 31.823 0.586 0.000 0.641 245 V HN 0.232 nan 8.190 nan 0.000 0.445 246 T N 0.306 115.078 114.554 0.363 0.000 2.685 246 T HA -0.266 4.084 4.350 0.000 0.000 0.268 246 T C 1.959 176.729 174.700 0.116 0.000 1.034 246 T CA 2.393 64.620 62.100 0.212 0.000 1.149 246 T CB -0.593 68.375 68.868 0.167 0.000 0.860 246 T HN 0.833 nan 8.240 nan 0.000 0.449 247 T N -1.746 112.875 114.554 0.111 0.000 2.915 247 T HA -0.109 4.241 4.350 0.000 0.000 0.269 247 T C 1.520 176.167 174.700 -0.089 0.000 1.071 247 T CA 0.597 62.693 62.100 -0.008 0.000 1.132 247 T CB -0.677 68.167 68.868 -0.039 0.000 0.878 247 T HN 0.550 nan 8.240 nan 0.000 0.479 248 W N 1.462 122.696 121.300 -0.111 0.000 3.077 248 W HA 0.438 5.099 4.660 0.000 0.000 0.245 248 W C 0.305 176.734 176.519 -0.150 0.000 1.316 248 W CA -0.925 56.270 57.345 -0.251 0.000 1.537 248 W CB -0.356 28.613 29.460 -0.819 0.000 1.131 248 W HN 0.219 nan 8.180 nan 0.000 0.695 249 I N 1.811 122.364 120.570 -0.028 0.000 2.668 249 I HA -0.123 4.047 4.170 0.000 0.000 0.285 249 I C 0.808 176.786 176.117 -0.233 0.000 1.168 249 I CA 0.820 61.904 61.300 -0.360 0.000 1.424 249 I CB 0.503 38.287 38.000 -0.359 0.000 1.377 249 I HN -0.096 nan 8.210 nan 0.000 0.560 250 L N 6.053 127.123 121.223 -0.254 0.000 3.229 250 L HA 0.273 4.613 4.340 0.000 0.000 0.286 250 L C -0.802 176.010 176.870 -0.096 0.000 1.239 250 L CA -0.141 54.634 54.840 -0.110 0.000 1.035 250 L CB -0.120 41.943 42.059 0.008 0.000 1.408 250 L HN 0.628 nan 8.230 nan 0.000 0.593 251 N N -0.734 117.870 118.700 -0.160 0.000 2.260 251 N HA 0.332 5.072 4.740 0.000 0.000 0.293 251 N C 0.528 175.979 175.510 -0.097 0.000 1.058 251 N CA -0.871 52.121 53.050 -0.097 0.000 0.824 251 N CB 1.407 39.847 38.487 -0.079 0.000 1.551 251 N HN -0.224 nan 8.380 nan 0.000 0.475 252 R N 1.143 121.607 120.500 -0.060 0.000 2.162 252 R HA -0.236 4.104 4.340 0.000 0.000 0.245 252 R C 0.536 176.801 176.300 -0.059 0.000 1.129 252 R CA 2.060 58.128 56.100 -0.053 0.000 0.940 252 R CB -0.213 30.066 30.300 -0.035 0.000 0.875 252 R HN 0.666 nan 8.270 nan 0.000 0.437 253 E N -0.555 119.614 120.200 -0.052 0.000 2.208 253 E HA -0.065 4.285 4.350 0.000 0.000 0.193 253 E C 1.995 178.575 176.600 -0.033 0.000 0.988 253 E CA 0.669 57.046 56.400 -0.039 0.000 0.828 253 E CB -0.043 29.637 29.700 -0.033 0.000 0.763 253 E HN 0.127 nan 8.360 nan 0.000 0.478 254 V N 0.777 120.654 119.914 -0.062 0.000 2.379 254 V HA -0.209 3.911 4.120 0.000 0.000 0.245 254 V C 2.195 178.232 176.094 -0.095 0.000 1.044 254 V CA 1.690 63.957 62.300 -0.056 0.000 1.036 254 V CB -0.784 30.904 31.823 -0.225 0.000 0.664 254 V HN 0.333 nan 8.190 nan 0.000 0.453 255 A N 0.007 122.749 122.820 -0.129 0.000 1.877 255 A HA -0.252 4.068 4.320 0.000 0.000 0.216 255 A C 1.977 179.509 177.584 -0.087 0.000 1.186 255 A CA 2.010 53.977 52.037 -0.118 0.000 0.620 255 A CB -0.714 18.222 19.000 -0.106 0.000 0.822 255 A HN 0.504 nan 8.150 nan 0.000 0.443 256 D N -0.109 120.253 120.400 -0.064 0.000 2.126 256 D HA -0.184 4.456 4.640 0.000 0.000 0.190 256 D C 1.957 178.226 176.300 -0.053 0.000 1.001 256 D CA 1.865 55.837 54.000 -0.047 0.000 0.841 256 D CB -0.358 40.422 40.800 -0.034 0.000 0.949 256 D HN 0.688 nan 8.370 nan 0.000 0.446 257 E N -0.729 119.437 120.200 -0.056 0.000 2.107 257 E HA -0.128 4.222 4.350 0.000 0.000 0.191 257 E C 1.924 178.433 176.600 -0.152 0.000 0.982 257 E CA 0.522 56.880 56.400 -0.069 0.000 0.809 257 E CB -0.075 29.618 29.700 -0.011 0.000 0.756 257 E HN 0.169 nan 8.360 nan 0.000 0.459 258 M N 0.820 120.296 119.600 -0.206 0.000 2.132 258 M HA -0.109 4.371 4.480 0.000 0.000 0.263 258 M C 2.036 178.234 176.300 -0.170 0.000 1.065 258 M CA 1.331 56.442 55.300 -0.314 0.000 1.122 258 M CB -0.185 32.214 32.600 -0.335 0.000 1.365 258 M HN -0.073 nan 8.290 nan 0.000 0.411 259 V N 0.606 120.459 119.914 -0.101 0.000 2.332 259 V HA -0.330 3.790 4.120 0.000 0.000 0.248 259 V C 2.532 178.618 176.094 -0.012 0.000 1.055 259 V CA 2.383 64.656 62.300 -0.045 0.000 1.038 259 V CB -1.019 30.784 31.823 -0.034 0.000 0.651 259 V HN 0.693 nan 8.190 nan 0.000 0.450 260 Q N -0.428 119.362 119.800 -0.017 0.000 2.077 260 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 260 Q C 2.158 178.195 176.000 0.062 0.000 0.989 260 Q CA 2.317 58.140 55.803 0.034 0.000 0.853 260 Q CB -0.132 28.593 28.738 -0.021 0.000 0.907 260 Q HN 0.661 nan 8.270 nan 0.000 0.418 261 M N -0.938 118.659 119.600 -0.006 0.000 2.492 261 M HA -0.028 4.452 4.480 0.000 0.000 0.262 261 M C 1.224 177.671 176.300 0.245 0.000 1.090 261 M CA 0.553 55.907 55.300 0.090 0.000 1.110 261 M CB 0.194 32.820 32.600 0.044 0.000 1.407 261 M HN 0.192 nan 8.290 nan 0.000 0.470 262 M N 0.324 120.004 119.600 0.134 0.000 2.371 262 M HA 0.263 4.743 4.480 0.000 0.000 0.246 262 M C 0.128 176.500 176.300 0.119 0.000 1.103 262 M CA -0.313 55.071 55.300 0.141 0.000 1.010 262 M CB -0.630 32.018 32.600 0.079 0.000 1.457 262 M HN 0.208 nan 8.290 nan 0.000 0.486 263 L N 3.258 124.543 121.223 0.103 0.000 2.593 263 L HA -0.028 4.312 4.340 0.000 0.000 0.287 263 L C -1.408 175.482 176.870 0.033 0.000 1.243 263 L CA 0.228 55.064 54.840 -0.007 0.000 0.890 263 L CB 0.347 42.273 42.059 -0.223 0.000 1.134 263 L HN 0.012 nan 8.230 nan 0.000 0.502 264 P HA 0.112 nan 4.420 nan 0.000 0.235 264 P C 0.655 177.985 177.300 0.049 0.000 1.177 264 P CA 0.656 63.777 63.100 0.035 0.000 0.785 264 P CB 0.317 32.026 31.700 0.015 0.000 0.885 265 G N 0.040 108.870 108.800 0.050 0.000 3.678 265 G HA2 0.011 3.971 3.960 0.000 0.000 0.287 265 G HA3 0.011 3.971 3.960 0.000 0.000 0.287 265 G C 0.712 175.722 174.900 0.184 0.000 1.280 265 G CA -0.089 45.064 45.100 0.089 0.000 1.118 265 G HN 0.096 nan 8.290 nan 0.000 0.563 266 Q N -0.050 119.868 119.800 0.198 0.000 2.185 266 Q HA 0.115 4.455 4.340 0.000 0.000 0.234 266 Q C 0.418 176.560 176.000 0.237 0.000 0.819 266 Q CA -0.061 55.958 55.803 0.359 0.000 0.961 266 Q CB 0.676 29.696 28.738 0.470 0.000 1.140 266 Q HN 0.735 nan 8.270 nan 0.000 0.492 267 E N 0.782 121.006 120.200 0.040 0.000 2.637 267 E HA -0.224 4.126 4.350 0.000 0.000 0.265 267 E C 1.061 177.692 176.600 0.051 0.000 1.073 267 E CA 0.632 57.009 56.400 -0.039 0.000 0.778 267 E CB -2.021 27.532 29.700 -0.245 0.000 1.362 267 E HN 0.550 nan 8.360 nan 0.000 0.413 268 I N -0.846 119.774 120.570 0.084 0.000 2.226 268 I HA -0.213 3.957 4.170 0.000 0.000 0.245 268 I C 1.753 177.916 176.117 0.077 0.000 1.100 268 I CA 2.175 63.518 61.300 0.073 0.000 1.374 268 I CB -0.337 37.683 38.000 0.032 0.000 1.057 268 I HN -0.007 nan 8.210 nan 0.000 0.413 269 D N 0.650 121.079 120.400 0.049 0.000 2.349 269 D HA 0.012 4.652 4.640 0.000 0.000 0.224 269 D C 0.793 177.106 176.300 0.022 0.000 1.029 269 D CA 0.164 54.182 54.000 0.029 0.000 0.879 269 D CB -0.260 40.549 40.800 0.015 0.000 0.906 269 D HN 0.267 nan 8.370 nan 0.000 0.528 270 K N 0.317 120.732 120.400 0.025 0.000 2.168 270 K HA 0.397 4.717 4.320 0.000 0.000 0.258 270 K C 0.963 177.578 176.600 0.025 0.000 1.010 270 K CA 0.086 56.375 56.287 0.003 0.000 0.929 270 K CB 1.494 33.978 32.500 -0.027 0.000 0.998 270 K HN 0.065 nan 8.250 nan 0.000 0.479 271 A N 2.631 125.448 122.820 -0.006 0.000 1.823 271 A HA -0.098 4.222 4.320 0.000 0.000 0.214 271 A C -0.118 177.491 177.584 0.041 0.000 1.225 271 A CA 1.465 53.496 52.037 -0.009 0.000 0.604 271 A CB -0.270 18.672 19.000 -0.095 0.000 0.878 271 A HN 0.753 nan 8.150 nan 0.000 0.450 272 D N -0.634 119.752 120.400 -0.024 0.000 2.432 272 D HA 0.458 5.098 4.640 0.000 0.000 0.265 272 D C -0.280 176.154 176.300 0.223 0.000 1.160 272 D CA 0.074 54.117 54.000 0.071 0.000 0.911 272 D CB 1.277 41.917 40.800 -0.267 0.000 1.052 272 D HN 0.364 nan 8.370 nan 0.000 0.508 273 S N 0.806 116.618 115.700 0.187 0.000 2.786 273 S HA 0.358 4.828 4.470 0.000 0.000 0.307 273 S C 0.384 175.148 174.600 0.272 0.000 1.121 273 S CA -0.570 57.739 58.200 0.181 0.000 0.975 273 S CB 0.712 63.978 63.200 0.111 0.000 1.220 273 S HN 0.398 nan 8.310 nan 0.000 0.550 274 Y N 0.369 120.958 120.300 0.482 0.000 2.519 274 Y HA 0.056 4.606 4.550 -0.000 0.000 0.287 274 Y C 2.466 178.618 175.900 0.419 0.000 1.128 274 Y CA 0.530 58.950 58.100 0.534 0.000 1.282 274 Y CB 0.045 38.812 38.460 0.511 0.000 1.027 274 Y HN 0.555 nan 8.280 nan 0.000 0.551 275 M N 1.491 121.398 119.600 0.512 0.000 2.149 275 M HA -0.115 4.365 4.480 0.000 0.000 0.261 275 M C -1.268 174.977 176.300 -0.091 0.000 1.064 275 M CA 1.797 57.265 55.300 0.280 0.000 1.102 275 M CB -1.528 31.264 32.600 0.320 0.000 1.369 275 M HN 0.020 nan 8.290 nan 0.000 0.408 276 P HA -0.141 nan 4.420 nan 0.000 0.219 276 P C 0.160 176.937 177.300 -0.872 0.000 1.146 276 P CA 1.433 63.828 63.100 -1.175 0.000 0.808 276 P CB -0.360 30.264 31.700 -1.793 0.000 0.779 277 Y N -1.150 119.029 120.300 -0.202 0.000 2.625 277 Y HA 0.216 4.766 4.550 -0.000 0.000 0.285 277 Y C 1.835 177.663 175.900 -0.120 0.000 1.168 277 Y CA -0.564 57.393 58.100 -0.238 0.000 1.250 277 Y CB -1.189 36.982 38.460 -0.482 0.000 1.130 277 Y HN -0.111 nan 8.280 nan 0.000 0.526 278 L N -2.077 119.167 121.223 0.035 0.000 2.129 278 L HA -0.203 4.137 4.340 0.000 0.000 0.212 278 L C 1.504 178.373 176.870 -0.002 0.000 1.087 278 L CA 1.620 56.483 54.840 0.038 0.000 0.757 278 L CB -0.291 41.807 42.059 0.066 0.000 0.896 278 L HN 0.136 nan 8.230 nan 0.000 0.434 279 I N 0.453 121.027 120.570 0.006 0.000 2.339 279 I HA -0.111 4.059 4.170 0.000 0.000 0.245 279 I C 1.919 178.039 176.117 0.005 0.000 1.096 279 I CA 1.134 62.440 61.300 0.009 0.000 1.408 279 I CB -1.034 36.986 38.000 0.034 0.000 1.092 279 I HN 0.303 nan 8.210 nan 0.000 0.423 280 D N 0.288 120.676 120.400 -0.020 0.000 2.277 280 D HA -0.076 4.565 4.640 0.000 0.000 0.208 280 D C 1.797 178.070 176.300 -0.044 0.000 0.962 280 D CA 0.775 54.739 54.000 -0.058 0.000 0.865 280 D CB 0.000 40.729 40.800 -0.118 0.000 0.939 280 D HN 0.142 nan 8.370 nan 0.000 0.510 281 F N 0.326 120.250 119.950 -0.043 0.000 2.811 281 F HA 0.232 4.759 4.527 0.000 0.000 0.301 281 F C 1.814 177.506 175.800 -0.181 0.000 1.151 281 F CA 0.068 57.997 58.000 -0.118 0.000 1.412 281 F CB -0.361 38.553 39.000 -0.144 0.000 1.113 281 F HN -0.041 nan 8.300 nan 0.000 0.579 282 G N 0.852 109.663 108.800 0.018 0.000 2.221 282 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 282 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 282 G C 0.999 175.753 174.900 -0.244 0.000 1.041 282 G CA 0.523 45.585 45.100 -0.064 0.000 0.807 282 G HN 0.445 nan 8.290 nan 0.000 0.502 283 L N -0.840 120.152 121.223 -0.385 0.000 2.492 283 L HA 0.364 4.704 4.340 0.000 0.000 0.223 283 L C 1.279 177.914 176.870 -0.393 0.000 1.132 283 L CA 1.076 55.420 54.840 -0.826 0.000 0.850 283 L CB 0.065 41.638 42.059 -0.810 0.000 0.966 283 L HN 0.405 nan 8.230 nan 0.000 0.454 284 S N -0.753 114.842 115.700 -0.174 0.000 2.533 284 S HA 0.383 4.853 4.470 0.000 0.000 0.271 284 S C 0.233 174.812 174.600 -0.036 0.000 1.143 284 S CA -0.285 57.871 58.200 -0.073 0.000 0.891 284 S CB 1.797 64.972 63.200 -0.043 0.000 1.105 284 S HN 0.150 nan 8.310 nan 0.000 0.468 285 S N 2.306 117.995 115.700 -0.020 0.000 2.650 285 S HA 0.441 4.911 4.470 0.000 0.000 0.240 285 S C -0.151 174.443 174.600 -0.011 0.000 1.007 285 S CA -0.409 57.787 58.200 -0.006 0.000 0.984 285 S CB -0.016 63.186 63.200 0.004 0.000 0.910 285 S HN 0.550 nan 8.310 nan 0.000 0.509 286 K N 1.732 122.115 120.400 -0.028 0.000 2.729 286 K HA 0.356 4.676 4.320 0.000 0.000 0.269 286 K C -0.974 175.579 176.600 -0.079 0.000 1.065 286 K CA 0.012 56.273 56.287 -0.043 0.000 1.000 286 K CB 1.544 34.014 32.500 -0.051 0.000 1.283 286 K HN 0.039 nan 8.250 nan 0.000 0.491 287 S N 5.145 120.817 115.700 -0.047 0.000 2.510 287 S HA 0.229 4.699 4.470 0.000 0.000 0.279 287 S C -1.358 173.137 174.600 -0.176 0.000 1.284 287 S CA -1.196 56.977 58.200 -0.045 0.000 1.059 287 S CB 0.604 63.850 63.200 0.076 0.000 0.901 287 S HN 0.574 nan 8.310 nan 0.000 0.491 288 P HA -0.028 nan 4.420 nan 0.000 0.230 288 P C -0.040 176.925 177.300 -0.559 0.000 1.158 288 P CA 0.934 63.630 63.100 -0.673 0.000 0.769 288 P CB -0.121 30.811 31.700 -1.281 0.000 0.807 289 Y N -0.127 120.151 120.300 -0.037 0.000 2.485 289 Y HA 0.151 4.701 4.550 -0.000 0.000 0.260 289 Y C 1.590 177.518 175.900 0.047 0.000 1.173 289 Y CA -0.498 57.618 58.100 0.027 0.000 1.252 289 Y CB -0.455 38.053 38.460 0.080 0.000 1.123 289 Y HN -0.055 nan 8.280 nan 0.000 0.524 290 S N -0.373 115.391 115.700 0.105 0.000 2.617 290 S HA 0.114 4.584 4.470 0.000 0.000 0.269 290 S C 1.362 176.003 174.600 0.068 0.000 1.292 290 S CA -0.067 58.185 58.200 0.085 0.000 1.010 290 S CB 1.461 64.684 63.200 0.038 0.000 0.944 290 S HN 0.317 nan 8.310 nan 0.000 0.536 291 S N 0.856 116.572 115.700 0.026 0.000 2.527 291 S HA -0.013 4.457 4.470 0.000 0.000 0.222 291 S C 1.409 175.963 174.600 -0.076 0.000 0.985 291 S CA 0.430 58.600 58.200 -0.050 0.000 0.921 291 S CB -0.693 62.282 63.200 -0.374 0.000 0.772 291 S HN 0.610 nan 8.310 nan 0.000 0.529 292 V N 1.098 120.985 119.914 -0.045 0.000 2.488 292 V HA 0.128 4.248 4.120 0.000 0.000 0.246 292 V C 2.402 178.492 176.094 -0.006 0.000 1.046 292 V CA 1.105 63.389 62.300 -0.027 0.000 1.053 292 V CB -0.512 31.299 31.823 -0.019 0.000 0.679 292 V HN 0.317 nan 8.190 nan 0.000 0.458 293 K N 0.585 120.982 120.400 -0.006 0.000 2.404 293 K HA 0.164 4.484 4.320 0.000 0.000 0.194 293 K C 0.353 176.955 176.600 0.005 0.000 1.023 293 K CA 0.175 56.452 56.287 -0.017 0.000 1.094 293 K CB 0.052 32.519 32.500 -0.054 0.000 0.841 293 K HN 0.404 nan 8.250 nan 0.000 0.523 294 N N 0.802 119.535 118.700 0.056 0.000 2.610 294 N HA 0.094 4.834 4.740 0.000 0.000 0.307 294 N C -2.182 173.460 175.510 0.219 0.000 1.813 294 N CA -0.921 52.208 53.050 0.132 0.000 0.901 294 N CB 1.353 39.944 38.487 0.175 0.000 1.354 294 N HN 0.010 nan 8.380 nan 0.000 0.491 295 P HA -0.132 nan 4.420 nan 0.000 0.215 295 P C 1.342 178.777 177.300 0.225 0.000 1.157 295 P CA 1.217 64.417 63.100 0.167 0.000 0.868 295 P CB 0.456 32.194 31.700 0.064 0.000 0.788 296 A N -0.260 122.655 122.820 0.158 0.000 1.877 296 A HA -0.192 4.129 4.320 0.000 0.000 0.216 296 A C 2.214 179.975 177.584 0.295 0.000 1.186 296 A CA 1.598 53.732 52.037 0.162 0.000 0.620 296 A CB -1.938 17.104 19.000 0.070 0.000 0.822 296 A HN 0.164 nan 8.150 nan 0.000 0.443 297 F N 0.162 120.216 119.950 0.173 0.000 2.161 297 F HA -0.215 4.312 4.527 0.000 0.000 0.300 297 F C 2.141 178.152 175.800 0.351 0.000 1.089 297 F CA 2.312 60.458 58.000 0.244 0.000 1.282 297 F CB -0.475 38.611 39.000 0.144 0.000 1.010 297 F HN 0.505 nan 8.300 nan 0.000 0.485 298 H N -0.875 118.339 119.070 0.240 0.000 2.321 298 H HA -0.202 4.354 4.556 0.000 0.000 0.300 298 H C 2.114 177.490 175.328 0.079 0.000 1.087 298 H CA 2.388 58.517 56.048 0.135 0.000 1.319 298 H CB -0.767 29.114 29.762 0.199 0.000 1.379 298 H HN 0.360 nan 8.280 nan 0.000 0.501 299 F N -0.537 119.439 119.950 0.044 0.000 2.075 299 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 299 F C 2.289 178.065 175.800 -0.041 0.000 1.113 299 F CA 1.933 59.922 58.000 -0.018 0.000 1.218 299 F CB -0.673 38.361 39.000 0.056 0.000 0.984 299 F HN 0.372 nan 8.300 nan 0.000 0.472 300 W N 1.270 122.569 121.300 -0.002 0.000 2.335 300 W HA -0.106 4.554 4.660 0.000 0.000 0.311 300 W C 2.325 178.684 176.519 -0.266 0.000 1.213 300 W CA 2.377 59.668 57.345 -0.089 0.000 1.274 300 W CB -1.061 28.397 29.460 -0.003 0.000 1.148 300 W HN 0.078 nan 8.180 nan 0.000 0.498 301 G N -0.535 108.002 108.800 -0.438 0.000 2.402 301 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 301 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 301 G C 1.345 175.908 174.900 -0.562 0.000 1.162 301 G CA 1.183 45.848 45.100 -0.726 0.000 0.777 301 G HN 0.340 nan 8.290 nan 0.000 0.539 302 Q N -0.506 118.988 119.800 -0.510 0.000 2.083 302 Q HA 0.088 4.428 4.340 0.000 0.000 0.198 302 Q C 2.368 178.111 176.000 -0.428 0.000 0.969 302 Q CA 0.679 56.216 55.803 -0.443 0.000 0.838 302 Q CB -0.374 28.062 28.738 -0.503 0.000 0.900 302 Q HN 0.407 nan 8.270 nan 0.000 0.436 303 L N -0.256 120.653 121.223 -0.523 0.000 1.994 303 L HA -0.148 4.192 4.340 0.000 0.000 0.208 303 L C 1.934 178.580 176.870 -0.373 0.000 1.071 303 L CA 2.298 56.858 54.840 -0.466 0.000 0.745 303 L CB -1.191 40.496 42.059 -0.620 0.000 0.892 303 L HN 0.176 nan 8.230 nan 0.000 0.431 304 T N 0.152 114.416 114.554 -0.483 0.000 2.737 304 T HA -0.188 4.162 4.350 0.000 0.000 0.269 304 T C 1.808 176.243 174.700 -0.441 0.000 1.040 304 T CA 1.449 63.244 62.100 -0.508 0.000 1.142 304 T CB -0.556 67.850 68.868 -0.770 0.000 0.861 304 T HN 0.560 nan 8.240 nan 0.000 0.456 305 A N 0.526 123.102 122.820 -0.406 0.000 2.066 305 A HA 0.159 4.479 4.320 0.000 0.000 0.218 305 A C 2.150 179.581 177.584 -0.255 0.000 1.157 305 A CA 0.728 52.575 52.037 -0.317 0.000 0.670 305 A CB -0.462 18.376 19.000 -0.269 0.000 0.804 305 A HN 0.444 nan 8.150 nan 0.000 0.453 306 L N -1.164 119.911 121.223 -0.247 0.000 2.095 306 L HA 0.053 4.393 4.340 0.000 0.000 0.204 306 L C 1.856 178.617 176.870 -0.181 0.000 1.080 306 L CA 1.343 56.069 54.840 -0.189 0.000 0.759 306 L CB -0.343 41.619 42.059 -0.161 0.000 0.914 306 L HN 0.192 nan 8.230 nan 0.000 0.439 307 L N -0.429 120.675 121.223 -0.198 0.000 2.201 307 L HA -0.096 4.244 4.340 0.000 0.000 0.212 307 L C 1.850 178.605 176.870 -0.192 0.000 1.105 307 L CA 1.180 55.900 54.840 -0.201 0.000 0.775 307 L CB -1.095 40.858 42.059 -0.176 0.000 0.913 307 L HN 0.269 nan 8.230 nan 0.000 0.440 308 L N -1.075 120.027 121.223 -0.202 0.000 2.627 308 L HA 0.104 4.444 4.340 0.000 0.000 0.232 308 L C 1.066 177.838 176.870 -0.164 0.000 1.150 308 L CA 0.497 55.227 54.840 -0.183 0.000 0.917 308 L CB -0.854 41.055 42.059 -0.249 0.000 1.104 308 L HN 0.296 nan 8.230 nan 0.000 0.445 309 R N -1.948 118.453 120.500 -0.165 0.000 3.643 309 R HA -0.133 4.207 4.340 0.000 0.000 0.466 309 R C 0.608 176.829 176.300 -0.131 0.000 0.985 309 R CA 0.719 56.735 56.100 -0.141 0.000 1.148 309 R CB -1.812 28.414 30.300 -0.124 0.000 1.841 309 R HN 0.278 nan 8.270 nan 0.000 0.510 310 S N -0.361 115.250 115.700 -0.148 0.000 2.568 310 S HA 0.113 4.583 4.470 0.000 0.000 0.282 310 S C 1.659 176.183 174.600 -0.128 0.000 1.338 310 S CA 0.583 58.694 58.200 -0.147 0.000 1.045 310 S CB 0.968 64.062 63.200 -0.177 0.000 0.873 310 S HN 0.334 nan 8.310 nan 0.000 0.516 311 T N 2.866 117.348 114.554 -0.120 0.000 3.033 311 T HA 0.081 4.431 4.350 0.000 0.000 0.248 311 T C 1.742 176.381 174.700 -0.102 0.000 1.040 311 T CA 0.008 62.049 62.100 -0.097 0.000 1.133 311 T CB -0.241 68.580 68.868 -0.079 0.000 0.895 311 T HN 0.719 nan 8.240 nan 0.000 0.465 312 R N 2.272 122.692 120.500 -0.134 0.000 2.119 312 R HA -0.004 4.336 4.340 0.000 0.000 0.246 312 R C 2.788 179.019 176.300 -0.115 0.000 1.146 312 R CA 1.541 57.559 56.100 -0.135 0.000 0.962 312 R CB -0.977 29.189 30.300 -0.224 0.000 0.863 312 R HN 0.490 nan 8.270 nan 0.000 0.442 313 A N 1.681 124.416 122.820 -0.141 0.000 2.070 313 A HA -0.122 4.198 4.320 0.000 0.000 0.220 313 A C 2.031 179.556 177.584 -0.098 0.000 1.159 313 A CA 0.926 52.879 52.037 -0.140 0.000 0.656 313 A CB -0.376 18.515 19.000 -0.182 0.000 0.800 313 A HN 0.273 nan 8.150 nan 0.000 0.453 314 R N -0.295 120.158 120.500 -0.078 0.000 2.159 314 R HA -0.094 4.246 4.340 0.000 0.000 0.237 314 R C 0.563 176.850 176.300 -0.022 0.000 1.131 314 R CA 1.389 57.460 56.100 -0.048 0.000 0.982 314 R CB -0.201 30.072 30.300 -0.044 0.000 0.868 314 R HN 0.436 nan 8.270 nan 0.000 0.453 315 N N -0.304 118.386 118.700 -0.017 0.000 2.184 315 N HA 0.141 4.881 4.740 0.000 0.000 0.206 315 N C -0.328 175.203 175.510 0.035 0.000 1.151 315 N CA 0.046 53.102 53.050 0.011 0.000 0.878 315 N CB 0.851 39.344 38.487 0.010 0.000 1.014 315 N HN 0.105 nan 8.380 nan 0.000 0.512 316 A N 1.815 124.653 122.820 0.030 0.000 2.507 316 A HA 0.231 4.551 4.320 0.000 0.000 0.235 316 A C 0.701 178.367 177.584 0.136 0.000 1.070 316 A CA -0.169 51.925 52.037 0.095 0.000 0.768 316 A CB 0.325 19.351 19.000 0.044 0.000 1.011 316 A HN 0.187 nan 8.150 nan 0.000 0.502 317 R N 1.795 122.423 120.500 0.213 0.000 2.410 317 R HA 0.258 4.598 4.340 0.000 0.000 0.288 317 R C -0.339 176.111 176.300 0.250 0.000 1.051 317 R CA -0.466 55.742 56.100 0.181 0.000 1.021 317 R CB 0.149 30.524 30.300 0.124 0.000 1.032 317 R HN 0.769 nan 8.270 nan 0.000 0.481 318 Q N 3.471 123.402 119.800 0.218 0.000 2.377 318 Q HA 0.304 4.644 4.340 0.000 0.000 0.249 318 Q C -2.102 174.053 176.000 0.259 0.000 1.005 318 Q CA -1.886 54.090 55.803 0.288 0.000 0.912 318 Q CB 0.844 29.723 28.738 0.234 0.000 1.223 318 Q HN 0.392 nan 8.270 nan 0.000 0.459 319 P HA 0.033 nan 4.420 nan 0.000 0.269 319 P C -0.894 176.503 177.300 0.160 0.000 1.215 319 P CA -0.021 63.181 63.100 0.170 0.000 0.780 319 P CB 0.673 32.461 31.700 0.146 0.000 0.898 320 D N 1.026 121.489 120.400 0.105 0.000 2.387 320 D HA 0.080 4.720 4.640 0.000 0.000 0.251 320 D C 0.213 176.490 176.300 -0.039 0.000 1.141 320 D CA 0.156 54.215 54.000 0.099 0.000 0.987 320 D CB 0.188 41.036 40.800 0.079 0.000 1.116 320 D HN 0.369 nan 8.370 nan 0.000 0.491 321 D N -0.203 120.151 120.400 -0.076 0.000 2.772 321 D HA -0.164 4.476 4.640 0.000 0.000 0.233 321 D C 0.061 176.219 176.300 -0.236 0.000 1.143 321 D CA 0.674 54.595 54.000 -0.131 0.000 0.700 321 D CB -1.227 39.537 40.800 -0.061 0.000 1.076 321 D HN 0.425 nan 8.370 nan 0.000 0.430 322 I N -3.748 116.531 120.570 -0.484 0.000 3.237 322 I HA 0.490 4.660 4.170 0.000 0.000 0.308 322 I C 0.343 176.062 176.117 -0.663 0.000 1.093 322 I CA -0.976 60.017 61.300 -0.512 0.000 1.001 322 I CB 1.645 39.328 38.000 -0.528 0.000 1.245 322 I HN -0.260 nan 8.210 nan 0.000 0.485 323 E N 0.700 120.629 120.200 -0.453 0.000 2.136 323 E HA 0.217 4.567 4.350 0.000 0.000 0.246 323 E C -0.178 176.263 176.600 -0.264 0.000 1.017 323 E CA -0.370 55.851 56.400 -0.297 0.000 0.883 323 E CB 0.192 29.814 29.700 -0.130 0.000 1.199 323 E HN 0.659 nan 8.360 nan 0.000 0.447 324 Y N 0.606 120.785 120.300 -0.202 0.000 2.165 324 Y HA -0.309 4.241 4.550 0.000 0.000 0.286 324 Y C 2.903 178.799 175.900 -0.007 0.000 1.155 324 Y CA 1.826 59.755 58.100 -0.285 0.000 1.164 324 Y CB -0.269 38.053 38.460 -0.229 0.000 0.978 324 Y HN 0.490 nan 8.280 nan 0.000 0.513 325 T N -3.559 111.116 114.554 0.203 0.000 2.777 325 T HA -0.138 4.212 4.350 0.000 0.000 0.266 325 T C 1.949 176.775 174.700 0.210 0.000 1.040 325 T CA 1.536 63.764 62.100 0.213 0.000 1.141 325 T CB -0.700 68.264 68.868 0.160 0.000 0.868 325 T HN 0.205 nan 8.240 nan 0.000 0.444 326 S N 1.211 117.005 115.700 0.156 0.000 2.436 326 S HA 0.187 4.657 4.470 0.000 0.000 0.228 326 S C 1.830 176.553 174.600 0.205 0.000 1.014 326 S CA 0.219 58.517 58.200 0.163 0.000 0.950 326 S CB -0.378 62.886 63.200 0.108 0.000 0.784 326 S HN 0.189 nan 8.310 nan 0.000 0.504 327 L N 2.084 123.432 121.223 0.207 0.000 2.093 327 L HA -0.054 4.286 4.340 0.000 0.000 0.208 327 L C 2.871 180.032 176.870 0.484 0.000 1.085 327 L CA 2.014 57.047 54.840 0.321 0.000 0.755 327 L CB -1.710 40.503 42.059 0.256 0.000 0.904 327 L HN 0.520 nan 8.230 nan 0.000 0.435 328 T N -5.252 109.596 114.554 0.491 0.000 2.896 328 T HA -0.125 4.225 4.350 0.000 0.000 0.263 328 T C 1.860 176.800 174.700 0.401 0.000 1.050 328 T CA 1.454 63.854 62.100 0.500 0.000 1.140 328 T CB -0.536 68.685 68.868 0.589 0.000 0.877 328 T HN 0.196 nan 8.240 nan 0.000 0.457 329 T N 2.307 117.067 114.554 0.344 0.000 2.665 329 T HA -0.023 4.327 4.350 0.000 0.000 0.268 329 T C 2.395 177.234 174.700 0.231 0.000 1.035 329 T CA 1.633 63.909 62.100 0.293 0.000 1.151 329 T CB -0.945 68.092 68.868 0.282 0.000 0.862 329 T HN 0.629 nan 8.240 nan 0.000 0.438 330 A N 1.214 124.195 122.820 0.269 0.000 1.933 330 A HA 0.119 4.439 4.320 0.000 0.000 0.218 330 A C 2.619 180.437 177.584 0.391 0.000 1.175 330 A CA 1.875 54.096 52.037 0.306 0.000 0.628 330 A CB -1.312 17.893 19.000 0.343 0.000 0.814 330 A HN 0.524 nan 8.150 nan 0.000 0.444 331 G N -0.380 108.639 108.800 0.366 0.000 2.421 331 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 331 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 331 G C 1.557 176.498 174.900 0.069 0.000 1.171 331 G CA 0.857 46.041 45.100 0.141 0.000 0.775 331 G HN 0.397 nan 8.290 nan 0.000 0.543 332 L N -0.332 120.971 121.223 0.134 0.000 2.013 332 L HA -0.124 4.216 4.340 0.000 0.000 0.212 332 L C 2.797 179.699 176.870 0.053 0.000 1.073 332 L CA 1.531 56.417 54.840 0.077 0.000 0.753 332 L CB -0.270 41.879 42.059 0.149 0.000 0.890 332 L HN 0.297 nan 8.230 nan 0.000 0.432 333 L N -1.141 120.128 121.223 0.076 0.000 2.046 333 L HA -0.281 4.059 4.340 0.000 0.000 0.208 333 L C 2.388 179.232 176.870 -0.042 0.000 1.077 333 L CA 1.783 56.663 54.840 0.067 0.000 0.747 333 L CB -0.916 41.166 42.059 0.039 0.000 0.896 333 L HN 0.275 nan 8.230 nan 0.000 0.432 334 Y N 0.250 120.405 120.300 -0.242 0.000 2.200 334 Y HA -0.061 4.489 4.550 0.000 0.000 0.290 334 Y C 2.338 177.813 175.900 -0.707 0.000 1.137 334 Y CA 1.113 58.770 58.100 -0.738 0.000 1.163 334 Y CB -0.806 37.405 38.460 -0.415 0.000 0.988 334 Y HN 0.248 nan 8.280 nan 0.000 0.518 335 A N -1.183 121.394 122.820 -0.404 0.000 2.014 335 A HA -0.172 4.148 4.320 0.000 0.000 0.218 335 A C 2.164 179.551 177.584 -0.329 0.000 1.163 335 A CA 1.144 52.932 52.037 -0.414 0.000 0.652 335 A CB -1.291 17.567 19.000 -0.237 0.000 0.808 335 A HN 0.644 nan 8.150 nan 0.000 0.449 336 Y N 0.142 120.167 120.300 -0.459 0.000 2.286 336 Y HA 0.095 4.645 4.550 -0.000 0.000 0.293 336 Y C 2.542 178.009 175.900 -0.722 0.000 1.124 336 Y CA 0.895 58.611 58.100 -0.639 0.000 1.178 336 Y CB -0.187 38.044 38.460 -0.381 0.000 1.010 336 Y HN 0.328 nan 8.280 nan 0.000 0.536 337 A N -0.166 122.101 122.820 -0.922 0.000 1.835 337 A HA -0.195 4.125 4.320 0.000 0.000 0.215 337 A C 2.241 179.365 177.584 -0.768 0.000 1.199 337 A CA 2.181 53.420 52.037 -1.331 0.000 0.615 337 A CB -1.424 16.521 19.000 -1.759 0.000 0.838 337 A HN 0.287 nan 8.150 nan 0.000 0.444 338 V N 0.087 119.589 119.914 -0.686 0.000 2.453 338 V HA -0.234 3.886 4.120 0.000 0.000 0.252 338 V C 2.688 178.543 176.094 -0.397 0.000 1.068 338 V CA 2.110 64.121 62.300 -0.481 0.000 1.070 338 V CB -1.314 30.176 31.823 -0.555 0.000 0.664 338 V HN 0.683 nan 8.190 nan 0.000 0.461 339 G N -0.441 108.066 108.800 -0.489 0.000 2.403 339 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 339 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 339 G C 1.775 176.436 174.900 -0.399 0.000 1.154 339 G CA 1.111 45.982 45.100 -0.381 0.000 0.784 339 G HN 0.638 nan 8.290 nan 0.000 0.538 340 S N 0.550 115.890 115.700 -0.600 0.000 2.412 340 S HA 0.045 4.515 4.470 0.000 0.000 0.223 340 S C 1.569 176.026 174.600 -0.239 0.000 1.048 340 S CA 0.623 58.559 58.200 -0.440 0.000 0.954 340 S CB -0.378 62.436 63.200 -0.643 0.000 0.840 340 S HN 0.494 nan 8.310 nan 0.000 0.503 341 S N 2.654 118.232 115.700 -0.204 0.000 2.701 341 S HA 0.694 5.164 4.470 0.000 0.000 0.317 341 S C 0.228 174.777 174.600 -0.085 0.000 1.149 341 S CA -0.619 57.526 58.200 -0.091 0.000 1.052 341 S CB -0.128 63.073 63.200 0.002 0.000 1.257 341 S HN 0.647 nan 8.310 nan 0.000 0.532 342 A N 3.800 126.575 122.820 -0.074 0.000 2.406 342 A HA 0.260 4.580 4.320 0.000 0.000 0.243 342 A C 1.037 178.597 177.584 -0.040 0.000 1.082 342 A CA -0.385 51.615 52.037 -0.062 0.000 0.786 342 A CB 0.053 19.023 19.000 -0.049 0.000 1.029 342 A HN 0.835 nan 8.150 nan 0.000 0.495 343 D N 0.071 120.449 120.400 -0.037 0.000 2.003 343 D HA -0.056 4.584 4.640 0.000 0.000 0.251 343 D C 0.113 176.404 176.300 -0.016 0.000 1.063 343 D CA 0.937 54.924 54.000 -0.022 0.000 0.968 343 D CB -0.290 40.496 40.800 -0.023 0.000 1.349 343 D HN 0.352 nan 8.370 nan 0.000 0.514 344 L N -0.095 121.119 121.223 -0.016 0.000 2.648 344 L HA -0.099 4.241 4.340 0.000 0.000 0.643 344 L C -0.918 175.948 176.870 -0.006 0.000 1.007 344 L CA 0.096 54.929 54.840 -0.011 0.000 1.346 344 L CB -1.786 40.266 42.059 -0.011 0.000 1.929 344 L HN 0.526 nan 8.230 nan 0.000 0.915 345 A N 4.156 126.971 122.820 -0.008 0.000 2.547 345 A HA 0.600 4.920 4.320 0.000 0.000 0.297 345 A C -0.182 177.395 177.584 -0.012 0.000 1.056 345 A CA -0.400 51.633 52.037 -0.006 0.000 0.688 345 A CB 1.633 20.626 19.000 -0.012 0.000 1.282 345 A HN 0.636 nan 8.150 nan 0.000 0.400 346 Q N 0.622 120.420 119.800 -0.002 0.000 2.386 346 Q HA 0.159 4.499 4.340 0.000 0.000 0.282 346 Q C 0.055 176.024 176.000 -0.052 0.000 1.050 346 Q CA 0.516 56.316 55.803 -0.005 0.000 0.918 346 Q CB 0.523 29.267 28.738 0.010 0.000 1.266 346 Q HN 0.692 nan 8.270 nan 0.000 0.423 347 Q N 2.544 122.294 119.800 -0.084 0.000 2.404 347 Q HA 0.210 4.550 4.340 0.000 0.000 0.262 347 Q C -0.525 175.139 176.000 -0.560 0.000 0.846 347 Q CA 0.589 56.206 55.803 -0.311 0.000 0.978 347 Q CB 0.858 29.385 28.738 -0.352 0.000 1.156 347 Q HN 0.554 nan 8.270 nan 0.000 0.548 348 F N 0.362 120.315 119.950 0.004 0.000 2.593 348 F HA 0.540 5.067 4.527 0.000 0.000 0.320 348 F C 0.265 176.064 175.800 -0.002 0.000 1.060 348 F CA -1.074 56.927 58.000 0.002 0.000 0.940 348 F CB 1.775 40.774 39.000 -0.001 0.000 1.268 348 F HN 0.037 nan 8.300 nan 0.000 0.475 349 C N -1.056 118.358 119.300 0.190 0.000 3.336 349 C HA 0.876 5.336 4.460 0.000 0.000 0.339 349 C C -0.894 174.138 174.990 0.070 0.000 1.468 349 C CA -0.947 58.126 59.018 0.092 0.000 1.287 349 C CB 1.465 29.231 27.740 0.043 0.000 1.682 349 C HN 0.620 nan 8.230 nan 0.000 0.451 350 V N 1.821 121.755 119.914 0.034 0.000 2.572 350 V HA 0.640 4.760 4.120 0.000 0.000 0.274 350 V C 1.269 177.366 176.094 0.005 0.000 1.075 350 V CA 0.679 62.991 62.300 0.020 0.000 1.237 350 V CB -0.312 31.518 31.823 0.012 0.000 1.517 350 V HN 2.138 nan 8.190 nan 0.000 0.616 351 G N 2.145 110.947 108.800 0.004 0.000 2.212 351 G HA2 -0.280 3.680 3.960 0.000 0.000 0.266 351 G HA3 -0.280 3.680 3.960 0.000 0.000 0.266 351 G C 0.008 174.887 174.900 -0.035 0.000 0.978 351 G CA 0.537 45.630 45.100 -0.011 0.000 0.632 351 G HN 0.794 nan 8.290 nan 0.000 0.537 352 D N 0.762 121.141 120.400 -0.035 0.000 2.440 352 D HA 0.529 5.169 4.640 0.000 0.000 0.252 352 D C 0.128 176.387 176.300 -0.067 0.000 1.180 352 D CA -0.367 53.598 54.000 -0.059 0.000 0.894 352 D CB 0.281 41.057 40.800 -0.040 0.000 1.111 352 D HN 0.410 nan 8.370 nan 0.000 0.544 353 N N 1.790 120.414 118.700 -0.127 0.000 2.577 353 N HA 0.367 5.107 4.740 0.000 0.000 0.285 353 N C -1.187 174.222 175.510 -0.168 0.000 1.309 353 N CA -0.972 52.007 53.050 -0.118 0.000 0.798 353 N CB 1.113 39.547 38.487 -0.088 0.000 1.463 353 N HN 0.150 nan 8.380 nan 0.000 0.518 354 K N 1.084 121.436 120.400 -0.080 0.000 2.404 354 K HA 0.211 4.531 4.320 0.000 0.000 0.257 354 K C -1.170 175.481 176.600 0.085 0.000 1.026 354 K CA -0.354 55.909 56.287 -0.039 0.000 0.951 354 K CB -0.017 32.482 32.500 -0.002 0.000 1.203 354 K HN 0.654 nan 8.250 nan 0.000 0.446 355 Y N 2.991 123.288 120.300 -0.004 0.000 2.637 355 Y HA -0.105 4.445 4.550 0.000 0.000 0.350 355 Y C 2.065 177.962 175.900 -0.005 0.000 1.069 355 Y CA -0.394 57.703 58.100 -0.006 0.000 1.397 355 Y CB 1.002 39.459 38.460 -0.004 0.000 1.163 355 Y HN 0.690 nan 8.280 nan 0.000 0.527 356 T N 2.998 117.641 114.554 0.148 0.000 2.701 356 T HA -0.021 4.329 4.350 0.000 0.000 0.263 356 T C -0.434 174.300 174.700 0.055 0.000 1.040 356 T CA 0.184 62.330 62.100 0.076 0.000 1.147 356 T CB -0.777 68.119 68.868 0.047 0.000 0.865 356 T HN 0.436 nan 8.240 nan 0.000 0.426 367 N N 2.342 121.123 118.700 0.136 0.000 2.571 367 N HA 0.324 5.064 4.740 0.000 0.000 0.189 367 N C 0.440 176.192 175.510 0.404 0.000 1.154 367 N CA 0.493 53.675 53.050 0.219 0.000 0.907 367 N CB -0.099 38.464 38.487 0.127 0.000 0.977 367 N HN 0.674 nan 8.380 nan 0.000 0.449 368 A N 2.175 125.145 122.820 0.250 0.000 2.409 368 A HA 0.323 4.643 4.320 0.000 0.000 0.267 368 A C -1.982 175.607 177.584 0.007 0.000 1.127 368 A CA -1.073 51.050 52.037 0.144 0.000 0.795 368 A CB 0.121 19.153 19.000 0.053 0.000 1.061 368 A HN 0.016 nan 8.150 nan 0.000 0.502 369 P HA 0.278 nan 4.420 nan 0.000 0.272 369 P C -2.535 174.271 177.300 -0.823 0.000 1.223 369 P CA -1.114 61.294 63.100 -1.153 0.000 0.784 369 P CB -0.403 30.580 31.700 -1.196 0.000 0.923 370 P HA -0.040 nan 4.420 nan 0.000 0.271 370 P C 0.658 177.725 177.300 -0.388 0.000 1.212 370 P CA 0.458 63.136 63.100 -0.704 0.000 0.788 370 P CB 0.225 31.286 31.700 -1.064 0.000 0.865 371 Q N -0.207 119.491 119.800 -0.169 0.000 2.391 371 Q HA 0.217 4.557 4.340 0.000 0.000 0.211 371 Q C 1.262 177.288 176.000 0.043 0.000 0.908 371 Q CA 0.815 56.585 55.803 -0.055 0.000 0.920 371 Q CB 0.043 28.756 28.738 -0.042 0.000 1.056 371 Q HN 0.598 nan 8.270 nan 0.000 0.523 372 G N 0.256 109.125 108.800 0.115 0.000 3.039 372 G HA2 0.426 4.386 3.960 0.000 0.000 0.159 372 G HA3 0.426 4.386 3.960 0.000 0.000 0.159 372 G C -0.488 174.661 174.900 0.415 0.000 1.284 372 G CA -0.825 44.393 45.100 0.196 0.000 0.996 372 G HN 0.012 nan 8.290 nan 0.000 0.592 373 R N 0.424 121.150 120.500 0.377 0.000 2.776 373 R HA 0.243 4.583 4.340 0.000 0.000 0.391 373 R C -0.928 175.736 176.300 0.607 0.000 1.116 373 R CA -0.308 56.061 56.100 0.449 0.000 1.056 373 R CB 0.763 31.194 30.300 0.218 0.000 1.369 373 R HN 0.462 nan 8.270 nan 0.000 0.590 374 D N 0.565 121.313 120.400 0.580 0.000 2.198 374 D HA 0.066 4.706 4.640 0.000 0.000 0.245 374 D C 1.311 177.753 176.300 0.237 0.000 1.079 374 D CA -0.280 53.929 54.000 0.349 0.000 0.854 374 D CB 2.023 42.939 40.800 0.193 0.000 1.148 374 D HN -0.147 nan 8.370 nan 0.000 0.456 375 V N 3.724 123.485 119.914 -0.254 0.000 2.324 375 V HA -0.265 3.855 4.120 0.000 0.000 0.250 375 V C 2.364 178.302 176.094 -0.260 0.000 1.060 375 V CA 1.508 63.358 62.300 -0.750 0.000 1.042 375 V CB -0.524 30.803 31.823 -0.826 0.000 0.650 375 V HN 0.587 nan 8.190 nan 0.000 0.450 376 V N -0.545 119.307 119.914 -0.104 0.000 2.307 376 V HA -0.237 3.883 4.120 0.000 0.000 0.245 376 V C 2.358 178.482 176.094 0.049 0.000 1.045 376 V CA 1.953 64.237 62.300 -0.025 0.000 1.024 376 V CB -0.798 31.014 31.823 -0.019 0.000 0.651 376 V HN 0.528 nan 8.190 nan 0.000 0.449 377 E N -0.785 119.454 120.200 0.064 0.000 2.086 377 E HA -0.283 4.067 4.350 0.000 0.000 0.200 377 E C 2.026 178.671 176.600 0.074 0.000 1.012 377 E CA 2.265 58.685 56.400 0.033 0.000 0.812 377 E CB -0.216 29.465 29.700 -0.031 0.000 0.743 377 E HN 0.735 nan 8.360 nan 0.000 0.453 378 W N 0.485 121.855 121.300 0.118 0.000 2.453 378 W HA -0.001 4.659 4.660 0.000 0.000 0.289 378 W C 2.122 178.825 176.519 0.306 0.000 1.215 378 W CA 0.253 57.748 57.345 0.249 0.000 1.297 378 W CB -0.237 29.406 29.460 0.305 0.000 1.113 378 W HN 0.065 nan 8.180 nan 0.000 0.551 379 L N -0.235 121.194 121.223 0.344 0.000 2.046 379 L HA -0.152 4.188 4.340 0.000 0.000 0.208 379 L C 2.638 179.689 176.870 0.302 0.000 1.077 379 L CA 1.654 56.659 54.840 0.275 0.000 0.747 379 L CB -1.272 40.842 42.059 0.093 0.000 0.896 379 L HN 0.128 nan 8.230 nan 0.000 0.432 380 G N -1.049 107.882 108.800 0.219 0.000 2.421 380 G HA2 -0.344 3.616 3.960 0.000 0.000 0.216 380 G HA3 -0.344 3.616 3.960 0.000 0.000 0.216 380 G C 1.265 176.289 174.900 0.206 0.000 1.171 380 G CA 0.619 45.818 45.100 0.165 0.000 0.775 380 G HN 0.558 nan 8.290 nan 0.000 0.543 381 W N 0.490 121.835 121.300 0.075 0.000 2.350 381 W HA -0.043 4.617 4.660 -0.000 0.000 0.289 381 W C 1.958 178.595 176.519 0.196 0.000 1.215 381 W CA 1.223 58.609 57.345 0.067 0.000 1.236 381 W CB -0.259 29.168 29.460 -0.056 0.000 1.130 381 W HN 0.114 nan 8.180 nan 0.000 0.541 382 F N 1.437 121.500 119.950 0.189 0.000 2.187 382 F HA -0.096 4.431 4.527 0.000 0.000 0.295 382 F C 2.392 178.138 175.800 -0.089 0.000 1.091 382 F CA 2.008 60.019 58.000 0.018 0.000 1.308 382 F CB -0.684 38.483 39.000 0.279 0.000 1.030 382 F HN -0.212 nan 8.300 nan 0.000 0.487 383 E N 0.353 120.563 120.200 0.017 0.000 2.033 383 E HA -0.279 4.071 4.350 0.000 0.000 0.199 383 E C 1.961 178.442 176.600 -0.198 0.000 1.011 383 E CA 1.727 58.069 56.400 -0.097 0.000 0.815 383 E CB -0.748 28.949 29.700 -0.005 0.000 0.755 383 E HN 0.409 nan 8.360 nan 0.000 0.451 384 D N 0.327 120.616 120.400 -0.184 0.000 2.191 384 D HA -0.188 4.452 4.640 0.000 0.000 0.195 384 D C 1.584 177.683 176.300 -0.335 0.000 1.003 384 D CA 1.244 55.105 54.000 -0.233 0.000 0.867 384 D CB -0.080 40.579 40.800 -0.235 0.000 0.926 384 D HN 0.086 nan 8.370 nan 0.000 0.450 385 Q N -0.358 119.141 119.800 -0.501 0.000 2.222 385 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 385 Q C -0.482 175.265 176.000 -0.423 0.000 0.877 385 Q CA 0.023 55.518 55.803 -0.513 0.000 0.958 385 Q CB -0.280 28.012 28.738 -0.744 0.000 1.075 385 Q HN 0.278 nan 8.270 nan 0.000 0.483 386 N N -0.230 118.246 118.700 -0.374 0.000 2.882 386 N HA -0.209 4.531 4.740 0.000 0.000 0.249 386 N C -0.847 174.425 175.510 -0.396 0.000 1.079 386 N CA 0.517 53.388 53.050 -0.298 0.000 0.800 386 N CB -0.668 37.696 38.487 -0.205 0.000 1.124 386 N HN 0.236 nan 8.380 nan 0.000 0.557 387 R N -1.285 118.792 120.500 -0.705 0.000 3.722 387 R HA -0.230 4.110 4.340 0.000 0.000 0.284 387 R C -0.911 174.960 176.300 -0.714 0.000 1.165 387 R CA 1.338 56.817 56.100 -1.035 0.000 0.779 387 R CB -1.484 28.614 30.300 -0.336 0.000 1.179 387 R HN 0.463 nan 8.270 nan 0.000 0.491 388 K N 0.725 120.786 120.400 -0.565 0.000 2.378 388 K HA 0.373 4.693 4.320 0.000 0.000 0.252 388 K C -2.396 174.208 176.600 0.007 0.000 0.931 388 K CA -2.027 54.186 56.287 -0.123 0.000 0.794 388 K CB 2.261 34.718 32.500 -0.072 0.000 1.181 388 K HN -0.205 nan 8.250 nan 0.000 0.425 389 P HA -0.070 nan 4.420 nan 0.000 0.265 389 P C -0.107 177.278 177.300 0.142 0.000 1.193 389 P CA -0.043 63.237 63.100 0.299 0.000 0.765 389 P CB 0.280 32.147 31.700 0.278 0.000 0.823 390 T N 0.659 115.296 114.554 0.138 0.000 2.898 390 T HA 0.163 4.513 4.350 0.000 0.000 0.301 390 T C -1.258 173.489 174.700 0.079 0.000 1.049 390 T CA -1.440 60.718 62.100 0.098 0.000 1.095 390 T CB 0.160 69.140 68.868 0.186 0.000 0.976 390 T HN 0.286 nan 8.240 nan 0.000 0.539 391 P HA -0.086 nan 4.420 nan 0.000 0.222 391 P C 0.886 178.232 177.300 0.077 0.000 1.147 391 P CA 1.130 64.273 63.100 0.073 0.000 0.790 391 P CB 0.121 31.861 31.700 0.067 0.000 0.780 392 D N 0.741 121.195 120.400 0.090 0.000 2.103 392 D HA -0.137 4.503 4.640 0.000 0.000 0.199 392 D C 2.165 178.501 176.300 0.060 0.000 0.978 392 D CA 1.240 55.311 54.000 0.118 0.000 0.829 392 D CB -0.727 40.190 40.800 0.194 0.000 0.981 392 D HN 0.104 nan 8.370 nan 0.000 0.464 393 M N -1.345 118.141 119.600 -0.189 0.000 2.296 393 M HA -0.004 4.476 4.480 0.000 0.000 0.265 393 M C 1.923 178.169 176.300 -0.090 0.000 1.064 393 M CA 1.016 56.031 55.300 -0.474 0.000 1.109 393 M CB -0.335 31.592 32.600 -1.122 0.000 1.396 393 M HN -0.030 nan 8.290 nan 0.000 0.430 394 M N 1.178 120.776 119.600 -0.003 0.000 2.254 394 M HA -0.108 4.372 4.480 0.000 0.000 0.265 394 M C 2.202 178.535 176.300 0.054 0.000 1.066 394 M CA 1.784 57.121 55.300 0.062 0.000 1.123 394 M CB -0.355 32.312 32.600 0.112 0.000 1.388 394 M HN 0.421 nan 8.290 nan 0.000 0.425 395 Q N -1.403 118.441 119.800 0.072 0.000 2.187 395 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 395 Q C 1.886 177.930 176.000 0.072 0.000 0.957 395 Q CA 1.540 57.386 55.803 0.073 0.000 0.857 395 Q CB -0.570 28.222 28.738 0.090 0.000 0.929 395 Q HN 0.664 nan 8.270 nan 0.000 0.453 396 Y N -0.163 120.137 120.300 -0.001 0.000 2.181 396 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 396 Y C 1.962 177.804 175.900 -0.097 0.000 1.146 396 Y CA 1.847 59.954 58.100 0.012 0.000 1.164 396 Y CB -0.341 38.215 38.460 0.160 0.000 0.982 396 Y HN 0.202 nan 8.280 nan 0.000 0.515 397 A N 0.361 123.075 122.820 -0.176 0.000 1.930 397 A HA -0.178 4.142 4.320 0.000 0.000 0.217 397 A C 2.274 179.656 177.584 -0.337 0.000 1.175 397 A CA 1.734 53.479 52.037 -0.488 0.000 0.627 397 A CB -0.720 17.638 19.000 -1.070 0.000 0.815 397 A HN 0.518 nan 8.150 nan 0.000 0.443 398 K N -0.337 119.975 120.400 -0.147 0.000 2.032 398 K HA -0.166 4.154 4.320 0.000 0.000 0.209 398 K C 2.278 178.827 176.600 -0.085 0.000 1.048 398 K CA 1.472 57.738 56.287 -0.035 0.000 0.927 398 K CB -0.226 32.286 32.500 0.020 0.000 0.712 398 K HN 0.403 nan 8.250 nan 0.000 0.441 399 R N -0.267 120.155 120.500 -0.130 0.000 2.105 399 R HA -0.136 4.204 4.340 0.000 0.000 0.239 399 R C 2.238 178.424 176.300 -0.191 0.000 1.135 399 R CA 1.322 57.336 56.100 -0.145 0.000 0.967 399 R CB -0.251 29.959 30.300 -0.151 0.000 0.861 399 R HN 0.276 nan 8.270 nan 0.000 0.442 400 A N 0.284 122.934 122.820 -0.284 0.000 2.016 400 A HA -0.059 4.261 4.320 0.000 0.000 0.217 400 A C 2.105 179.593 177.584 -0.159 0.000 1.162 400 A CA 1.315 53.190 52.037 -0.270 0.000 0.662 400 A CB 0.007 18.773 19.000 -0.389 0.000 0.812 400 A HN 0.256 nan 8.150 nan 0.000 0.450 401 V N -2.542 117.306 119.914 -0.110 0.000 3.212 401 V HA 0.233 4.353 4.120 0.000 0.000 0.244 401 V C 1.287 177.366 176.094 -0.025 0.000 1.151 401 V CA 0.397 62.673 62.300 -0.039 0.000 1.119 401 V CB -1.264 30.584 31.823 0.042 0.000 0.838 401 V HN 0.573 nan 8.190 nan 0.000 0.470 402 M N 2.204 121.787 119.600 -0.028 0.000 2.252 402 M HA 0.303 4.783 4.480 0.000 0.000 0.321 402 M C 1.054 177.334 176.300 -0.034 0.000 1.070 402 M CA 1.291 56.578 55.300 -0.022 0.000 1.143 402 M CB 0.577 33.164 32.600 -0.020 0.000 1.498 402 M HN 1.046 nan 8.290 nan 0.000 0.445 403 S N 0.534 116.218 115.700 -0.026 0.000 3.084 403 S HA -0.141 4.329 4.470 0.000 0.000 0.277 403 S C -0.352 174.229 174.600 -0.031 0.000 1.295 403 S CA 0.871 59.053 58.200 -0.029 0.000 1.170 403 S CB -2.426 60.754 63.200 -0.034 0.000 1.412 403 S HN 0.799 nan 8.310 nan 0.000 0.669 404 L N 0.980 122.185 121.223 -0.030 0.000 2.418 404 L HA 0.706 5.046 4.340 0.000 0.000 0.265 404 L C 0.588 177.445 176.870 -0.020 0.000 1.143 404 L CA -0.164 54.659 54.840 -0.028 0.000 0.809 404 L CB 1.109 43.152 42.059 -0.027 0.000 1.124 404 L HN 0.455 nan 8.230 nan 0.000 0.456 405 Q N -0.400 119.389 119.800 -0.019 0.000 2.511 405 Q HA 0.533 4.873 4.340 0.000 0.000 0.289 405 Q C -0.124 175.870 176.000 -0.010 0.000 1.021 405 Q CA 0.063 55.858 55.803 -0.013 0.000 0.785 405 Q CB 2.202 30.933 28.738 -0.013 0.000 1.472 405 Q HN 0.726 nan 8.270 nan 0.000 0.411 406 G N 0.977 109.773 108.800 -0.006 0.000 2.212 406 G HA2 -0.217 3.743 3.960 0.000 0.000 0.255 406 G HA3 -0.217 3.743 3.960 0.000 0.000 0.255 406 G C -0.642 174.258 174.900 0.000 0.000 1.062 406 G CA -0.056 45.042 45.100 -0.003 0.000 0.815 406 G HN 0.343 nan 8.290 nan 0.000 0.497 407 L N 0.945 122.169 121.223 0.001 0.000 2.315 407 L HA 0.362 4.702 4.340 0.000 0.000 0.283 407 L C 1.443 178.320 176.870 0.012 0.000 1.089 407 L CA -0.702 54.142 54.840 0.006 0.000 0.833 407 L CB 0.462 42.525 42.059 0.006 0.000 1.170 407 L HN 0.227 nan 8.230 nan 0.000 0.442 408 R N 2.206 122.717 120.500 0.017 0.000 2.694 408 R HA 0.109 4.449 4.340 0.000 0.000 0.268 408 R C 0.161 176.478 176.300 0.028 0.000 1.061 408 R CA -0.546 55.567 56.100 0.022 0.000 1.133 408 R CB 0.719 31.034 30.300 0.025 0.000 1.020 408 R HN 0.537 nan 8.270 nan 0.000 0.475 409 E N 2.000 122.216 120.200 0.027 0.000 2.360 409 E HA -0.081 4.269 4.350 0.000 0.000 0.269 409 E C -0.266 176.360 176.600 0.043 0.000 1.022 409 E CA 0.045 56.463 56.400 0.031 0.000 0.887 409 E CB 0.383 30.097 29.700 0.024 0.000 0.990 409 E HN 0.363 nan 8.360 nan 0.000 0.426 410 K N 1.152 121.584 120.400 0.055 0.000 3.379 410 K HA -0.108 4.212 4.320 0.000 0.000 0.300 410 K C -0.430 176.226 176.600 0.093 0.000 1.302 410 K CA 1.089 57.420 56.287 0.073 0.000 0.877 410 K CB -2.330 30.209 32.500 0.064 0.000 1.343 410 K HN 0.804 nan 8.250 nan 0.000 0.488 411 T N -1.499 113.109 114.554 0.090 0.000 2.934 411 T HA 0.544 4.894 4.350 0.000 0.000 0.283 411 T C 1.655 176.426 174.700 0.119 0.000 1.005 411 T CA -0.417 61.738 62.100 0.092 0.000 1.041 411 T CB 1.371 70.275 68.868 0.059 0.000 1.042 411 T HN 0.169 nan 8.240 nan 0.000 0.505 412 I N -0.460 120.164 120.570 0.090 0.000 3.001 412 I HA 0.248 4.418 4.170 0.000 0.000 0.268 412 I C 1.973 178.131 176.117 0.069 0.000 1.267 412 I CA 0.835 62.170 61.300 0.058 0.000 1.472 412 I CB -0.890 37.025 38.000 -0.142 0.000 1.089 412 I HN 0.729 nan 8.210 nan 0.000 0.468 413 G N 1.070 109.898 108.800 0.047 0.000 2.414 413 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 413 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 413 G C 1.675 176.614 174.900 0.066 0.000 1.188 413 G CA 0.752 45.875 45.100 0.037 0.000 0.783 413 G HN 0.472 nan 8.290 nan 0.000 0.537 414 K N -0.673 119.769 120.400 0.070 0.000 2.147 414 K HA -0.133 4.187 4.320 0.000 0.000 0.205 414 K C 2.147 178.781 176.600 0.057 0.000 1.049 414 K CA 1.078 57.394 56.287 0.050 0.000 0.936 414 K CB -0.327 32.199 32.500 0.042 0.000 0.722 414 K HN 0.384 nan 8.250 nan 0.000 0.446 415 Y N 0.633 120.935 120.300 0.003 0.000 2.181 415 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 415 Y C 1.917 177.809 175.900 -0.013 0.000 1.146 415 Y CA 1.690 59.789 58.100 -0.002 0.000 1.164 415 Y CB -0.385 38.116 38.460 0.068 0.000 0.982 415 Y HN 0.119 nan 8.280 nan 0.000 0.515 416 A N 0.199 123.136 122.820 0.194 0.000 1.929 416 A HA -0.137 4.183 4.320 0.000 0.000 0.216 416 A C 2.280 179.913 177.584 0.081 0.000 1.176 416 A CA 1.679 53.825 52.037 0.183 0.000 0.628 416 A CB -0.667 18.479 19.000 0.243 0.000 0.816 416 A HN 0.525 nan 8.150 nan 0.000 0.444 417 K N -0.462 119.954 120.400 0.027 0.000 2.031 417 K HA -0.086 4.234 4.320 0.000 0.000 0.205 417 K C 2.288 178.852 176.600 -0.060 0.000 1.049 417 K CA 1.412 57.708 56.287 0.013 0.000 0.939 417 K CB -0.245 32.256 32.500 0.001 0.000 0.717 417 K HN 0.364 nan 8.250 nan 0.000 0.438 418 S N 0.455 116.076 115.700 -0.131 0.000 2.399 418 S HA -0.185 4.285 4.470 0.000 0.000 0.231 418 S C 1.804 176.239 174.600 -0.275 0.000 1.022 418 S CA 1.779 59.872 58.200 -0.179 0.000 0.983 418 S CB -0.188 62.901 63.200 -0.186 0.000 0.803 418 S HN 0.480 nan 8.310 nan 0.000 0.480 419 E N -1.020 118.910 120.200 -0.450 0.000 2.250 419 E HA 0.134 4.484 4.350 0.000 0.000 0.192 419 E C 1.161 177.388 176.600 -0.621 0.000 0.986 419 E CA 0.860 56.868 56.400 -0.652 0.000 0.849 419 E CB -0.073 28.997 29.700 -1.050 0.000 0.797 419 E HN 0.696 nan 8.360 nan 0.000 0.482 420 F N -0.661 119.236 119.950 -0.088 0.000 2.577 420 F HA 0.220 4.747 4.527 -0.000 0.000 0.276 420 F C 0.618 176.394 175.800 -0.040 0.000 1.032 420 F CA -0.542 57.432 58.000 -0.043 0.000 1.297 420 F CB 0.488 39.472 39.000 -0.028 0.000 1.061 420 F HN -0.150 nan 8.300 nan 0.000 0.680 421 D N 2.270 122.741 120.400 0.118 0.000 2.435 421 D HA 0.069 4.709 4.640 0.000 0.000 0.230 421 D C 0.160 176.469 176.300 0.016 0.000 1.215 421 D CA 0.025 54.057 54.000 0.054 0.000 0.947 421 D CB 0.273 41.089 40.800 0.027 0.000 1.048 421 D HN -0.202 nan 8.370 nan 0.000 0.512 422 K N 0.000 120.414 120.400 0.023 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.289 56.287 0.003 0.000 0.838 422 K CB 0.000 32.509 32.500 0.015 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543