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 3hhz_1_M DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 V N -1.056 118.858 119.914 0.000 0.000 3.563 3 V HA 0.409 4.528 4.120 -0.002 0.000 0.299 3 V C 0.225 176.319 176.094 0.001 0.000 1.290 3 V CA 0.145 62.445 62.300 0.000 0.000 1.201 3 V CB -0.313 31.510 31.823 0.000 0.000 1.045 3 V HN 0.468 nan 8.190 nan 0.000 0.425 4 T N 0.403 114.958 114.554 0.001 0.000 3.335 4 T HA 0.595 4.944 4.350 -0.002 0.000 0.321 4 T C -0.753 173.948 174.700 0.001 0.000 0.960 4 T CA -0.306 61.795 62.100 0.001 0.000 1.034 4 T CB 1.899 70.767 68.868 0.001 0.000 1.040 4 T HN 0.062 nan 8.240 nan 0.000 0.454 5 V N 4.181 124.096 119.914 0.002 0.000 2.656 5 V HA 0.741 4.860 4.120 -0.002 0.000 0.307 5 V C -0.382 175.713 176.094 0.002 0.000 1.051 5 V CA -1.061 61.240 62.300 0.002 0.000 0.893 5 V CB 2.108 33.933 31.823 0.002 0.000 0.999 5 V HN 0.909 nan 8.190 nan 0.000 0.426 6 K N 2.349 122.750 120.400 0.002 0.000 2.477 6 K HA 0.802 5.121 4.320 -0.002 0.000 0.255 6 K C -0.736 175.866 176.600 0.002 0.000 0.952 6 K CA -1.205 55.083 56.287 0.002 0.000 0.826 6 K CB 2.363 34.864 32.500 0.002 0.000 1.331 6 K HN 0.406 nan 8.250 nan 0.000 0.437 7 R N 2.444 122.945 120.500 0.002 0.000 2.343 7 R HA 0.083 4.421 4.340 -0.002 0.000 0.326 7 R C 0.883 177.184 176.300 0.002 0.000 1.055 7 R CA -0.167 55.934 56.100 0.002 0.000 0.961 7 R CB -0.256 30.045 30.300 0.002 0.000 0.978 7 R HN 0.909 nan 8.270 nan 0.000 0.443 8 I N 3.417 123.988 120.570 0.002 0.000 3.241 8 I HA -0.080 4.089 4.170 -0.002 0.000 0.280 8 I C 0.056 176.174 176.117 0.002 0.000 1.320 8 I CA 0.799 62.100 61.300 0.002 0.000 1.413 8 I CB 0.094 38.095 38.000 0.002 0.000 1.060 8 I HN 0.551 nan 8.210 nan 0.000 0.500 9 I N 1.827 122.398 120.570 0.002 0.000 3.345 9 I HA -0.005 4.164 4.170 -0.002 0.000 0.258 9 I C 1.976 178.094 176.117 0.002 0.000 1.134 9 I CA 1.030 62.331 61.300 0.002 0.000 1.457 9 I CB -1.182 36.819 38.000 0.002 0.000 1.425 9 I HN 0.362 nan 8.210 nan 0.000 0.461 10 D N 0.150 120.551 120.400 0.002 0.000 2.347 10 D HA -0.153 4.486 4.640 -0.002 0.000 0.213 10 D C 0.948 177.249 176.300 0.002 0.000 0.985 10 D CA 0.513 54.514 54.000 0.002 0.000 0.879 10 D CB -0.508 40.293 40.800 0.002 0.000 0.919 10 D HN 0.282 nan 8.370 nan 0.000 0.526 11 N N -0.726 117.974 118.700 0.002 0.000 2.863 11 N HA -0.190 4.548 4.740 -0.002 0.000 0.245 11 N C -0.726 174.785 175.510 0.001 0.000 1.001 11 N CA 1.414 54.464 53.050 0.001 0.000 0.901 11 N CB -1.726 36.762 38.487 0.001 0.000 1.124 11 N HN 0.592 nan 8.380 nan 0.000 0.582 12 T N -2.600 111.955 114.554 0.002 0.000 2.899 12 T HA 0.548 4.897 4.350 -0.002 0.000 0.295 12 T C 0.877 175.578 174.700 0.002 0.000 1.033 12 T CA -0.524 61.577 62.100 0.002 0.000 1.084 12 T CB 1.403 70.272 68.868 0.002 0.000 0.979 12 T HN 0.095 nan 8.240 nan 0.000 0.532 13 V N 2.030 121.945 119.914 0.002 0.000 3.096 13 V HA 0.396 4.515 4.120 -0.002 0.000 0.306 13 V C 0.355 176.450 176.094 0.002 0.000 1.088 13 V CA -0.558 61.743 62.300 0.002 0.000 1.129 13 V CB 0.318 32.142 31.823 0.002 0.000 1.014 13 V HN 0.881 nan 8.190 nan 0.000 0.486 14 I N 1.812 122.383 120.570 0.002 0.000 2.769 14 I HA 0.569 4.738 4.170 -0.002 0.000 0.298 14 I C -0.492 175.627 176.117 0.002 0.000 1.128 14 I CA -0.406 60.895 61.300 0.002 0.000 1.031 14 I CB 2.385 40.386 38.000 0.003 0.000 1.235 14 I HN 0.431 nan 8.210 nan 0.000 0.423 15 V N 4.866 124.781 119.914 0.003 0.000 2.266 15 V HA 0.567 4.686 4.120 -0.002 0.000 0.266 15 V C -2.483 173.613 176.094 0.003 0.000 1.036 15 V CA -1.475 60.826 62.300 0.003 0.000 0.828 15 V CB 0.240 32.065 31.823 0.002 0.000 1.081 15 V HN 0.614 nan 8.190 nan 0.000 0.449 16 P HA 0.277 nan 4.420 nan 0.000 0.263 16 P C -0.555 176.747 177.300 0.003 0.000 1.195 16 P CA 0.434 63.536 63.100 0.003 0.000 0.762 16 P CB 0.605 32.307 31.700 0.004 0.000 0.799 17 K N 2.343 122.745 120.400 0.004 0.000 2.532 17 K HA 0.694 5.013 4.320 -0.002 0.000 0.265 17 K C -1.272 175.330 176.600 0.004 0.000 0.948 17 K CA -1.103 55.186 56.287 0.004 0.000 0.842 17 K CB 1.646 34.148 32.500 0.004 0.000 1.392 17 K HN 0.221 nan 8.250 nan 0.000 0.436 18 L N 1.221 122.447 121.223 0.004 0.000 2.323 18 L HA 0.549 4.888 4.340 -0.002 0.000 0.265 18 L C -2.121 174.752 176.870 0.005 0.000 1.012 18 L CA -2.271 52.572 54.840 0.005 0.000 0.820 18 L CB 1.658 43.720 42.059 0.005 0.000 1.334 18 L HN 0.632 nan 8.230 nan 0.000 0.427 19 P HA 0.213 nan 4.420 nan 0.000 0.269 19 P C -0.807 176.496 177.300 0.006 0.000 1.215 19 P CA -0.405 62.699 63.100 0.006 0.000 0.780 19 P CB 0.504 32.208 31.700 0.007 0.000 0.898 20 A N 2.214 125.037 122.820 0.005 0.000 2.425 20 A HA 0.348 4.666 4.320 -0.002 0.000 0.249 20 A C 0.223 177.810 177.584 0.005 0.000 1.084 20 A CA -0.087 51.953 52.037 0.005 0.000 0.781 20 A CB -0.228 18.774 19.000 0.005 0.000 1.019 20 A HN 0.679 nan 8.150 nan 0.000 0.490 21 N N 1.183 119.886 118.700 0.004 0.000 2.308 21 N HA 0.304 5.043 4.740 -0.002 0.000 0.283 21 N C -0.345 175.166 175.510 0.002 0.000 1.105 21 N CA -0.279 52.773 53.050 0.004 0.000 0.840 21 N CB 1.888 40.377 38.487 0.004 0.000 1.633 21 N HN 0.741 nan 8.380 nan 0.000 0.476 22 E N 0.731 120.932 120.200 0.002 0.000 3.555 22 E HA 0.109 4.457 4.350 -0.002 0.000 0.187 22 E C -1.015 175.583 176.600 -0.004 0.000 1.267 22 E CA -0.243 56.157 56.400 0.000 0.000 1.353 22 E CB 0.270 29.971 29.700 0.002 0.000 2.031 22 E HN 0.584 nan 8.360 nan 0.000 0.522 23 D N 2.286 122.684 120.400 -0.004 0.000 2.810 23 D HA -0.109 4.530 4.640 -0.002 0.000 0.224 23 D C -2.616 173.672 176.300 -0.019 0.000 1.222 23 D CA 0.283 54.278 54.000 -0.009 0.000 0.698 23 D CB -0.487 40.308 40.800 -0.009 0.000 0.961 23 D HN -0.007 nan 8.370 nan 0.000 0.403 24 P HA 0.139 nan 4.420 nan 0.000 0.274 24 P C 0.229 177.502 177.300 -0.046 0.000 1.231 24 P CA -0.791 62.297 63.100 -0.021 0.000 0.790 24 P CB 0.810 32.510 31.700 -0.001 0.000 0.951 25 V N -0.713 119.151 119.914 -0.083 0.000 3.546 25 V HA 0.341 4.460 4.120 -0.002 0.000 0.296 25 V C -0.026 175.976 176.094 -0.152 0.000 1.082 25 V CA -0.138 62.056 62.300 -0.178 0.000 1.086 25 V CB 0.009 31.622 31.823 -0.349 0.000 1.174 25 V HN 0.461 nan 8.190 nan 0.000 0.464 26 E N 0.114 120.180 120.200 -0.223 0.000 2.265 26 E HA 0.431 4.780 4.350 -0.002 0.000 0.262 26 E C -1.856 174.650 176.600 -0.157 0.000 0.889 26 E CA -0.379 55.957 56.400 -0.107 0.000 0.789 26 E CB 1.784 31.464 29.700 -0.034 0.000 1.221 26 E HN 0.733 nan 8.360 nan 0.000 0.414 27 Y N 2.359 122.673 120.300 0.023 0.000 2.309 27 Y HA 0.130 4.678 4.550 -0.002 0.000 0.327 27 Y C -1.353 174.625 175.900 0.131 0.000 1.172 27 Y CA -1.864 56.280 58.100 0.073 0.000 1.280 27 Y CB 0.517 39.036 38.460 0.099 0.000 1.234 27 Y HN 0.512 nan 8.280 nan 0.000 0.512 28 P HA -0.313 nan 4.420 nan 0.000 0.217 28 P C 1.007 178.400 177.300 0.154 0.000 1.151 28 P CA 2.513 65.724 63.100 0.185 0.000 0.849 28 P CB 0.174 32.038 31.700 0.273 0.000 0.787 29 A N -0.401 122.667 122.820 0.414 0.000 1.897 29 A HA -0.181 4.138 4.320 -0.002 0.000 0.215 29 A C 1.979 179.775 177.584 0.355 0.000 1.181 29 A CA 1.739 54.076 52.037 0.500 0.000 0.620 29 A CB -1.231 18.058 19.000 0.481 0.000 0.821 29 A HN 0.089 nan 8.150 nan 0.000 0.443 30 D N -1.212 119.350 120.400 0.270 0.000 2.158 30 D HA -0.217 4.422 4.640 -0.002 0.000 0.197 30 D C 1.601 177.968 176.300 0.112 0.000 0.995 30 D CA 1.736 55.841 54.000 0.175 0.000 0.846 30 D CB -0.523 40.373 40.800 0.161 0.000 0.941 30 D HN 0.659 nan 8.370 nan 0.000 0.456 31 Y N 0.407 120.687 120.300 -0.033 0.000 2.207 31 Y HA -0.167 4.381 4.550 -0.002 0.000 0.287 31 Y C 0.754 176.432 175.900 -0.369 0.000 1.156 31 Y CA 1.043 58.995 58.100 -0.247 0.000 1.182 31 Y CB -0.307 37.902 38.460 -0.418 0.000 0.979 31 Y HN -0.191 nan 8.280 nan 0.000 0.521 32 F N 1.215 121.153 119.950 -0.020 0.000 2.640 32 F HA 0.309 4.835 4.527 -0.002 0.000 0.354 32 F C 1.374 177.143 175.800 -0.051 0.000 1.213 32 F CA 0.089 58.048 58.000 -0.069 0.000 1.314 32 F CB 0.154 39.169 39.000 0.025 0.000 1.679 32 F HN -0.035 nan 8.300 nan 0.000 0.622 33 R N -0.433 120.040 120.500 -0.046 0.000 2.709 33 R HA 0.093 4.431 4.340 -0.002 0.000 0.200 33 R C 1.722 177.965 176.300 -0.094 0.000 0.974 33 R CA 0.216 56.302 56.100 -0.023 0.000 1.416 33 R CB 0.176 30.484 30.300 0.013 0.000 1.709 33 R HN 0.105 nan 8.270 nan 0.000 0.546 34 K N -0.276 120.006 120.400 -0.197 0.000 2.262 34 K HA 0.323 4.642 4.320 -0.002 0.000 0.200 34 K C -0.296 176.151 176.600 -0.255 0.000 1.058 34 K CA 0.698 56.864 56.287 -0.202 0.000 0.974 34 K CB 0.824 33.202 32.500 -0.203 0.000 0.910 34 K HN 0.003 nan 8.250 nan 0.000 0.484 35 S N 0.075 115.513 115.700 -0.437 0.000 2.500 35 S HA 0.422 4.890 4.470 -0.002 0.000 0.301 35 S C -0.710 173.643 174.600 -0.411 0.000 1.092 35 S CA -0.715 57.228 58.200 -0.428 0.000 1.030 35 S CB 0.989 63.868 63.200 -0.535 0.000 1.031 35 S HN 0.185 nan 8.310 nan 0.000 0.483 36 K N 2.891 123.179 120.400 -0.187 0.000 2.814 36 K HA 0.228 4.547 4.320 -0.002 0.000 0.213 36 K C -0.189 176.390 176.600 -0.035 0.000 1.113 36 K CA -0.113 56.155 56.287 -0.032 0.000 1.145 36 K CB 0.167 32.683 32.500 0.027 0.000 0.948 36 K HN 0.772 nan 8.250 nan 0.000 0.464 37 E N -0.033 120.094 120.200 -0.122 0.000 2.407 37 E HA 0.294 4.643 4.350 -0.002 0.000 0.279 37 E C -1.233 175.293 176.600 -0.124 0.000 1.012 37 E CA -0.884 55.453 56.400 -0.106 0.000 0.800 37 E CB 1.241 30.887 29.700 -0.090 0.000 1.276 37 E HN -0.034 nan 8.360 nan 0.000 0.452 38 I N 1.455 121.923 120.570 -0.170 0.000 2.382 38 I HA 0.333 4.502 4.170 -0.002 0.000 0.286 38 I C -2.400 173.588 176.117 -0.215 0.000 1.002 38 I CA -2.454 58.718 61.300 -0.213 0.000 1.135 38 I CB 1.855 39.597 38.000 -0.429 0.000 1.288 38 I HN 0.278 nan 8.210 nan 0.000 0.448 39 P HA 0.165 nan 4.420 nan 0.000 0.280 39 P C -0.762 176.191 177.300 -0.577 0.000 1.300 39 P CA -0.317 62.564 63.100 -0.366 0.000 0.785 39 P CB 0.699 32.156 31.700 -0.404 0.000 0.874 40 L N 6.035 127.032 121.223 -0.376 0.000 2.297 40 L HA 0.365 4.704 4.340 -0.002 0.000 0.277 40 L C -1.132 175.640 176.870 -0.163 0.000 1.040 40 L CA -0.734 53.939 54.840 -0.278 0.000 0.867 40 L CB -0.352 41.638 42.059 -0.114 0.000 1.244 40 L HN 0.195 nan 8.230 nan 0.000 0.433 41 Y N 6.455 126.728 120.300 -0.046 0.000 2.595 41 Y HA 0.335 4.884 4.550 -0.002 0.000 0.347 41 Y C 0.678 176.532 175.900 -0.076 0.000 1.025 41 Y CA -1.001 57.061 58.100 -0.064 0.000 1.295 41 Y CB 0.054 38.486 38.460 -0.048 0.000 1.147 41 Y HN 0.656 nan 8.280 nan 0.000 0.515 42 I N -2.188 118.392 120.570 0.015 0.000 4.399 42 I HA 0.165 4.333 4.170 -0.002 0.000 0.301 42 I C 0.575 176.621 176.117 -0.118 0.000 1.198 42 I CA -0.184 61.079 61.300 -0.062 0.000 1.315 42 I CB -0.196 37.742 38.000 -0.103 0.000 1.452 42 I HN 0.337 nan 8.210 nan 0.000 0.457 43 N N 2.569 121.151 118.700 -0.196 0.000 2.412 43 N HA 0.037 4.776 4.740 -0.002 0.000 0.258 43 N C -0.865 174.584 175.510 -0.102 0.000 1.236 43 N CA 0.712 53.639 53.050 -0.205 0.000 0.882 43 N CB 0.474 38.821 38.487 -0.232 0.000 1.066 43 N HN 0.313 nan 8.380 nan 0.000 0.465 44 T N 1.613 116.127 114.554 -0.068 0.000 2.861 44 T HA 0.178 4.527 4.350 -0.002 0.000 0.287 44 T C -0.230 174.460 174.700 -0.016 0.000 1.003 44 T CA -0.756 61.320 62.100 -0.041 0.000 0.977 44 T CB 1.417 70.263 68.868 -0.035 0.000 0.996 44 T HN 0.529 nan 8.240 nan 0.000 0.448 45 T N 0.789 115.333 114.554 -0.015 0.000 3.781 45 T HA 0.319 4.668 4.350 -0.002 0.000 0.286 45 T C 0.395 175.106 174.700 0.018 0.000 1.277 45 T CA -0.472 61.629 62.100 0.002 0.000 1.136 45 T CB -0.272 68.592 68.868 -0.006 0.000 1.202 45 T HN 0.543 nan 8.240 nan 0.000 0.884 46 K N 1.309 121.733 120.400 0.041 0.000 2.758 46 K HA 0.308 4.626 4.320 -0.002 0.000 0.208 46 K C 0.112 176.765 176.600 0.089 0.000 1.091 46 K CA -0.342 55.987 56.287 0.070 0.000 1.059 46 K CB 0.064 32.619 32.500 0.092 0.000 0.801 46 K HN 0.455 nan 8.250 nan 0.000 0.470 47 S N 1.294 117.033 115.700 0.065 0.000 3.430 47 S HA -0.161 4.308 4.470 -0.002 0.000 0.442 47 S C 0.879 175.521 174.600 0.070 0.000 0.845 47 S CA 0.422 58.657 58.200 0.058 0.000 1.357 47 S CB -1.347 61.882 63.200 0.048 0.000 0.925 47 S HN 0.516 nan 8.310 nan 0.000 0.642 48 L N 2.274 123.543 121.223 0.077 0.000 2.848 48 L HA -0.408 3.931 4.340 -0.002 0.000 0.205 48 L C 2.385 179.311 176.870 0.093 0.000 2.222 48 L CA 2.908 57.799 54.840 0.085 0.000 0.720 48 L CB -1.934 40.156 42.059 0.052 0.000 1.637 48 L HN 0.594 nan 8.230 nan 0.000 0.399 49 S N -1.714 114.018 115.700 0.053 0.000 2.387 49 S HA -0.129 4.340 4.470 -0.002 0.000 0.226 49 S C 1.455 176.043 174.600 -0.020 0.000 1.026 49 S CA 1.232 59.444 58.200 0.020 0.000 0.972 49 S CB -0.357 62.842 63.200 -0.001 0.000 0.814 49 S HN 0.567 nan 8.310 nan 0.000 0.477 50 D N 1.541 121.943 120.400 0.003 0.000 2.182 50 D HA -0.076 4.562 4.640 -0.002 0.000 0.201 50 D C 1.683 177.935 176.300 -0.079 0.000 0.986 50 D CA 0.793 54.772 54.000 -0.036 0.000 0.847 50 D CB -0.238 40.632 40.800 0.117 0.000 0.942 50 D HN 0.311 nan 8.370 nan 0.000 0.467 51 L N -0.127 121.144 121.223 0.080 0.000 2.093 51 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 51 L C 2.399 179.216 176.870 -0.089 0.000 1.085 51 L CA 0.804 55.735 54.840 0.151 0.000 0.755 51 L CB -0.375 41.837 42.059 0.256 0.000 0.904 51 L HN -0.062 nan 8.230 nan 0.000 0.435 52 R N 0.437 120.834 120.500 -0.172 0.000 2.200 52 R HA -0.136 4.203 4.340 -0.002 0.000 0.234 52 R C 2.027 178.123 176.300 -0.341 0.000 1.127 52 R CA 1.208 57.090 56.100 -0.365 0.000 0.989 52 R CB -0.216 29.958 30.300 -0.210 0.000 0.869 52 R HN 0.464 nan 8.270 nan 0.000 0.459 53 G N -1.530 107.044 108.800 -0.376 0.000 2.719 53 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.211 53 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.211 53 G C 0.599 175.287 174.900 -0.353 0.000 1.140 53 G CA -0.121 44.734 45.100 -0.408 0.000 0.790 53 G HN 0.261 nan 8.290 nan 0.000 0.529 54 Y N 0.761 120.945 120.300 -0.193 0.000 2.517 54 Y HA 0.104 4.653 4.550 -0.002 0.000 0.281 54 Y C 2.613 178.341 175.900 -0.286 0.000 1.125 54 Y CA 0.045 57.947 58.100 -0.330 0.000 1.283 54 Y CB -0.119 37.901 38.460 -0.733 0.000 1.042 54 Y HN 0.131 nan 8.280 nan 0.000 0.547 55 V N -3.295 116.567 119.914 -0.087 0.000 3.623 55 V HA -0.021 4.098 4.120 -0.002 0.000 0.271 55 V C 1.215 177.298 176.094 -0.019 0.000 1.248 55 V CA 0.898 63.172 62.300 -0.043 0.000 1.156 55 V CB -0.862 30.897 31.823 -0.106 0.000 0.870 55 V HN 0.303 nan 8.190 nan 0.000 0.453 56 Y N 0.972 121.193 120.300 -0.132 0.000 2.583 56 Y HA 0.260 4.809 4.550 -0.002 0.000 0.270 56 Y C 2.530 178.409 175.900 -0.034 0.000 1.113 56 Y CA 1.309 59.351 58.100 -0.097 0.000 1.307 56 Y CB 0.187 38.572 38.460 -0.126 0.000 1.369 56 Y HN 0.142 nan 8.280 nan 0.000 0.506 57 Q N -0.417 119.542 119.800 0.264 0.000 2.224 57 Q HA -0.044 4.295 4.340 -0.002 0.000 0.203 57 Q C 2.001 178.067 176.000 0.110 0.000 0.970 57 Q CA 1.305 57.220 55.803 0.188 0.000 0.865 57 Q CB -0.242 28.571 28.738 0.126 0.000 0.922 57 Q HN 0.614 nan 8.270 nan 0.000 0.445 58 G N -0.050 108.803 108.800 0.089 0.000 2.777 58 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.211 58 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.211 58 G C 0.768 175.712 174.900 0.073 0.000 1.149 58 G CA -0.221 44.922 45.100 0.072 0.000 0.785 58 G HN 0.179 nan 8.290 nan 0.000 0.536 59 L N 0.310 121.564 121.223 0.051 0.000 2.933 59 L HA 0.331 4.670 4.340 -0.002 0.000 0.258 59 L C 1.700 178.587 176.870 0.027 0.000 1.253 59 L CA 0.497 55.365 54.840 0.048 0.000 1.096 59 L CB -0.148 41.892 42.059 -0.030 0.000 1.432 59 L HN -0.062 nan 8.230 nan 0.000 0.418 60 K N -1.238 119.184 120.400 0.037 0.000 2.274 60 K HA 0.371 4.690 4.320 -0.002 0.000 0.219 60 K C 0.127 176.737 176.600 0.016 0.000 1.058 60 K CA 0.331 56.634 56.287 0.027 0.000 0.920 60 K CB 0.375 32.895 32.500 0.034 0.000 1.124 60 K HN 0.121 nan 8.250 nan 0.000 0.464 61 S N -1.765 113.948 115.700 0.022 0.000 2.582 61 S HA 0.449 4.917 4.470 -0.002 0.000 0.287 61 S C 0.182 174.797 174.600 0.025 0.000 1.146 61 S CA 0.042 58.246 58.200 0.008 0.000 0.941 61 S CB 0.765 63.962 63.200 -0.004 0.000 1.115 61 S HN 0.658 nan 8.310 nan 0.000 0.458 62 G N 4.928 113.747 108.800 0.032 0.000 2.507 62 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.240 62 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.240 62 G C 0.342 175.281 174.900 0.066 0.000 1.119 62 G CA 0.842 45.968 45.100 0.044 0.000 0.664 62 G HN 0.801 nan 8.290 nan 0.000 0.516 63 N N -0.322 118.418 118.700 0.067 0.000 2.294 63 N HA 0.438 5.177 4.740 -0.002 0.000 0.275 63 N C 0.631 176.213 175.510 0.121 0.000 1.291 63 N CA 0.639 53.737 53.050 0.080 0.000 0.933 63 N CB 0.287 38.812 38.487 0.064 0.000 1.096 63 N HN 1.155 nan 8.380 nan 0.000 0.525 64 V N -0.091 119.897 119.914 0.124 0.000 5.574 64 V HA -0.227 3.892 4.120 -0.002 0.000 0.296 64 V C 0.085 176.313 176.094 0.223 0.000 0.678 64 V CA 0.653 63.057 62.300 0.172 0.000 1.093 64 V CB -1.113 30.828 31.823 0.196 0.000 1.279 64 V HN 0.721 nan 8.190 nan 0.000 0.446 65 S N 5.601 121.478 115.700 0.295 0.000 2.579 65 S HA 0.279 4.748 4.470 -0.002 0.000 0.275 65 S C 1.082 175.672 174.600 -0.017 0.000 1.345 65 S CA -0.002 58.269 58.200 0.119 0.000 1.031 65 S CB 1.093 64.305 63.200 0.020 0.000 0.892 65 S HN 0.816 nan 8.310 nan 0.000 0.529 66 I N 3.970 124.436 120.570 -0.174 0.000 2.614 66 I HA -0.084 4.085 4.170 -0.002 0.000 0.258 66 I C 1.633 177.593 176.117 -0.262 0.000 1.189 66 I CA 1.181 62.228 61.300 -0.421 0.000 1.462 66 I CB -0.747 36.952 38.000 -0.502 0.000 1.092 66 I HN 0.730 nan 8.210 nan 0.000 0.442 67 I N -0.118 120.346 120.570 -0.177 0.000 2.286 67 I HA -0.327 3.841 4.170 -0.002 0.000 0.248 67 I C 2.516 178.560 176.117 -0.122 0.000 1.115 67 I CA 0.934 62.139 61.300 -0.158 0.000 1.392 67 I CB -0.703 37.177 38.000 -0.200 0.000 1.065 67 I HN 0.247 nan 8.210 nan 0.000 0.418 68 H N 0.567 119.612 119.070 -0.041 0.000 2.293 68 H HA -0.120 4.435 4.556 -0.002 0.000 0.300 68 H C 2.475 177.831 175.328 0.046 0.000 1.082 68 H CA 2.230 58.294 56.048 0.026 0.000 1.308 68 H CB -0.490 29.301 29.762 0.049 0.000 1.375 68 H HN 0.358 nan 8.280 nan 0.000 0.495 69 V N -0.923 119.034 119.914 0.073 0.000 2.667 69 V HA -0.108 4.011 4.120 -0.002 0.000 0.252 69 V C 1.936 178.065 176.094 0.058 0.000 1.065 69 V CA 1.718 64.041 62.300 0.039 0.000 1.083 69 V CB -0.531 31.134 31.823 -0.263 0.000 0.692 69 V HN 0.300 nan 8.190 nan 0.000 0.468 70 N N 0.905 119.598 118.700 -0.012 0.000 2.106 70 N HA -0.131 4.608 4.740 -0.002 0.000 0.188 70 N C 1.980 177.538 175.510 0.080 0.000 1.029 70 N CA 1.645 54.717 53.050 0.036 0.000 0.848 70 N CB -0.005 38.476 38.487 -0.009 0.000 1.007 70 N HN 0.557 nan 8.380 nan 0.000 0.423 71 S N -0.139 115.614 115.700 0.088 0.000 2.387 71 S HA -0.121 4.348 4.470 -0.002 0.000 0.226 71 S C 1.645 176.357 174.600 0.187 0.000 1.026 71 S CA 0.576 58.846 58.200 0.117 0.000 0.972 71 S CB -0.402 62.855 63.200 0.094 0.000 0.814 71 S HN 0.471 nan 8.310 nan 0.000 0.477 72 Y N 1.994 122.348 120.300 0.091 0.000 2.200 72 Y HA 0.004 4.553 4.550 -0.002 0.000 0.290 72 Y C 1.914 177.845 175.900 0.053 0.000 1.137 72 Y CA 1.165 59.309 58.100 0.073 0.000 1.163 72 Y CB -0.245 38.254 38.460 0.065 0.000 0.988 72 Y HN 0.096 nan 8.280 nan 0.000 0.518 73 L N -0.696 120.442 121.223 -0.142 0.000 2.141 73 L HA -0.220 4.118 4.340 -0.002 0.000 0.209 73 L C 2.300 179.048 176.870 -0.203 0.000 1.094 73 L CA 1.531 56.221 54.840 -0.249 0.000 0.763 73 L CB -0.668 41.375 42.059 -0.027 0.000 0.908 73 L HN 0.387 nan 8.230 nan 0.000 0.437 74 Y N 0.593 120.792 120.300 -0.168 0.000 2.114 74 Y HA -0.231 4.317 4.550 -0.002 0.000 0.284 74 Y C 2.359 178.141 175.900 -0.197 0.000 1.143 74 Y CA 1.702 59.712 58.100 -0.151 0.000 1.135 74 Y CB -0.691 37.717 38.460 -0.087 0.000 0.980 74 Y HN 0.106 nan 8.280 nan 0.000 0.499 75 G N 0.085 108.821 108.800 -0.107 0.000 2.574 75 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.220 75 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.220 75 G C 1.765 176.472 174.900 -0.323 0.000 1.173 75 G CA 1.666 46.663 45.100 -0.171 0.000 0.772 75 G HN 0.653 nan 8.290 nan 0.000 0.585 76 A N -0.107 122.459 122.820 -0.424 0.000 1.872 76 A HA 0.215 4.534 4.320 -0.002 0.000 0.214 76 A C 2.296 179.700 177.584 -0.301 0.000 1.187 76 A CA 1.452 53.281 52.037 -0.346 0.000 0.614 76 A CB -0.352 18.384 19.000 -0.441 0.000 0.826 76 A HN 0.289 nan 8.150 nan 0.000 0.442 77 L N 0.174 121.168 121.223 -0.382 0.000 2.376 77 L HA -0.012 4.327 4.340 -0.002 0.000 0.219 77 L C 2.153 178.785 176.870 -0.397 0.000 1.133 77 L CA 1.537 56.160 54.840 -0.362 0.000 0.816 77 L CB -0.702 41.110 42.059 -0.411 0.000 0.933 77 L HN 0.462 nan 8.230 nan 0.000 0.449 78 K N 0.076 120.141 120.400 -0.559 0.000 2.144 78 K HA -0.196 4.122 4.320 -0.002 0.000 0.209 78 K C 0.153 176.428 176.600 -0.542 0.000 1.047 78 K CA 1.233 57.062 56.287 -0.764 0.000 0.927 78 K CB -0.093 31.847 32.500 -0.933 0.000 0.716 78 K HN 0.295 nan 8.250 nan 0.000 0.454 79 D N 0.386 120.585 120.400 -0.334 0.000 2.362 79 D HA -0.002 4.636 4.640 -0.002 0.000 0.238 79 D C -0.156 176.084 176.300 -0.099 0.000 1.212 79 D CA 0.101 53.978 54.000 -0.205 0.000 0.902 79 D CB 0.636 41.365 40.800 -0.118 0.000 1.180 79 D HN 0.193 nan 8.370 nan 0.000 0.445 80 I N 1.567 122.125 120.570 -0.020 0.000 2.312 80 I HA 0.268 4.437 4.170 -0.002 0.000 0.290 80 I C -0.594 175.545 176.117 0.036 0.000 1.008 80 I CA -0.475 60.869 61.300 0.072 0.000 1.226 80 I CB -0.012 38.081 38.000 0.156 0.000 1.371 80 I HN 0.250 nan 8.210 nan 0.000 0.468 81 R N 5.652 126.161 120.500 0.014 0.000 2.680 81 R HA 0.726 5.065 4.340 -0.002 0.000 0.269 81 R C -0.932 175.312 176.300 -0.093 0.000 1.026 81 R CA -0.594 55.508 56.100 0.003 0.000 0.889 81 R CB 1.017 31.357 30.300 0.068 0.000 1.241 81 R HN 0.812 nan 8.270 nan 0.000 0.463 82 G N 2.527 111.218 108.800 -0.182 0.000 2.721 82 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.462 82 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.462 82 G C -1.231 173.408 174.900 -0.435 0.000 1.062 82 G CA -0.641 44.108 45.100 -0.585 0.000 1.233 82 G HN 0.607 nan 8.290 nan 0.000 0.545 83 K N 1.466 121.784 120.400 -0.137 0.000 2.491 83 K HA 0.218 4.537 4.320 -0.002 0.000 0.279 83 K C 1.031 177.749 176.600 0.196 0.000 1.026 83 K CA -0.296 56.013 56.287 0.037 0.000 1.070 83 K CB 0.520 33.053 32.500 0.055 0.000 0.887 83 K HN 0.409 nan 8.250 nan 0.000 0.481 84 L N 4.524 125.894 121.223 0.244 0.000 2.369 84 L HA 0.035 4.374 4.340 -0.002 0.000 0.279 84 L C 0.338 177.303 176.870 0.158 0.000 1.108 84 L CA 0.440 55.457 54.840 0.294 0.000 0.852 84 L CB 0.337 42.545 42.059 0.249 0.000 1.169 84 L HN 0.814 nan 8.230 nan 0.000 0.452 85 D N 2.020 122.490 120.400 0.116 0.000 2.340 85 D HA 0.065 4.704 4.640 -0.002 0.000 0.217 85 D C 0.814 177.117 176.300 0.006 0.000 1.081 85 D CA 0.104 54.137 54.000 0.056 0.000 0.842 85 D CB 0.870 41.704 40.800 0.056 0.000 0.934 85 D HN 0.555 nan 8.370 nan 0.000 0.511 86 K N -1.135 119.258 120.400 -0.011 0.000 2.836 86 K HA 0.163 4.481 4.320 -0.002 0.000 0.269 86 K C -1.239 175.359 176.600 -0.004 0.000 2.221 86 K CA -0.362 55.909 56.287 -0.027 0.000 1.199 86 K CB 0.862 33.318 32.500 -0.075 0.000 2.572 86 K HN 0.021 nan 8.250 nan 0.000 0.395 87 D N -1.088 119.299 120.400 -0.020 0.000 2.653 87 D HA 0.184 4.823 4.640 -0.002 0.000 0.258 87 D C -1.865 174.480 176.300 0.075 0.000 1.252 87 D CA -0.361 53.664 54.000 0.043 0.000 0.777 87 D CB 1.662 42.484 40.800 0.037 0.000 1.339 87 D HN 0.134 nan 8.370 nan 0.000 0.422 88 W N 1.656 122.928 121.300 -0.046 0.000 2.968 88 W HA 0.548 5.207 4.660 -0.002 0.000 0.337 88 W C -1.622 174.879 176.519 -0.029 0.000 1.060 88 W CA -0.633 56.677 57.345 -0.058 0.000 1.240 88 W CB 1.315 30.727 29.460 -0.078 0.000 1.370 88 W HN 0.242 nan 8.180 nan 0.000 0.459 89 S N 2.827 118.772 115.700 0.410 0.000 2.584 89 S HA 0.480 4.949 4.470 -0.002 0.000 0.280 89 S C -0.996 173.717 174.600 0.189 0.000 1.162 89 S CA -0.639 57.682 58.200 0.201 0.000 0.951 89 S CB 1.700 64.963 63.200 0.105 0.000 1.108 89 S HN 0.432 nan 8.310 nan 0.000 0.464 90 S N 1.661 117.460 115.700 0.166 0.000 2.572 90 S HA 0.753 5.222 4.470 -0.002 0.000 0.274 90 S C -0.518 174.154 174.600 0.119 0.000 1.150 90 S CA -0.569 57.718 58.200 0.145 0.000 0.944 90 S CB 0.145 63.535 63.200 0.316 0.000 1.071 90 S HN 0.930 nan 8.310 nan 0.000 0.479 91 F N 2.005 121.873 119.950 -0.138 0.000 3.058 91 F HA -0.114 4.412 4.527 -0.002 0.000 0.295 91 F C 1.568 177.230 175.800 -0.229 0.000 0.875 91 F CA 1.227 59.042 58.000 -0.309 0.000 1.150 91 F CB -1.325 37.149 39.000 -0.875 0.000 1.175 91 F HN 1.640 nan 8.300 nan 0.000 0.599 92 G N -0.617 108.180 108.800 -0.004 0.000 2.168 92 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.263 92 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.263 92 G C 0.158 175.076 174.900 0.031 0.000 0.977 92 G CA 0.182 45.296 45.100 0.023 0.000 0.659 92 G HN 0.448 nan 8.290 nan 0.000 0.533 93 I N 0.410 120.993 120.570 0.022 0.000 2.392 93 I HA 0.362 4.531 4.170 -0.002 0.000 0.295 93 I C 0.198 176.334 176.117 0.031 0.000 0.985 93 I CA -1.138 60.182 61.300 0.033 0.000 1.221 93 I CB 1.404 39.426 38.000 0.036 0.000 1.366 93 I HN 0.146 nan 8.210 nan 0.000 0.467 94 N N 4.350 123.058 118.700 0.014 0.000 2.444 94 N HA 0.500 5.239 4.740 -0.002 0.000 0.262 94 N C 0.601 176.085 175.510 -0.042 0.000 0.974 94 N CA -0.378 52.675 53.050 0.005 0.000 0.933 94 N CB 1.611 40.108 38.487 0.016 0.000 1.137 94 N HN 0.460 nan 8.380 nan 0.000 0.498 95 I N 0.799 121.309 120.570 -0.100 0.000 3.025 95 I HA 0.333 4.502 4.170 -0.002 0.000 0.236 95 I C 1.428 177.508 176.117 -0.061 0.000 1.063 95 I CA -0.108 61.075 61.300 -0.195 0.000 1.476 95 I CB -0.349 37.302 38.000 -0.581 0.000 1.331 95 I HN 0.422 nan 8.210 nan 0.000 0.457 96 G N -0.048 108.785 108.800 0.056 0.000 2.491 96 G HA2 0.560 4.519 3.960 -0.002 0.000 0.327 96 G HA3 0.560 4.519 3.960 -0.002 0.000 0.327 96 G C -0.528 174.447 174.900 0.124 0.000 1.189 96 G CA -0.281 44.902 45.100 0.138 0.000 0.956 96 G HN 0.066 nan 8.290 nan 0.000 0.491 97 K N -0.487 119.974 120.400 0.102 0.000 4.224 97 K HA 0.589 4.908 4.320 -0.002 0.000 0.287 97 K C 2.110 178.752 176.600 0.069 0.000 1.001 97 K CA 0.216 56.548 56.287 0.074 0.000 1.773 97 K CB 0.027 32.559 32.500 0.053 0.000 3.230 97 K HN 0.367 nan 8.250 nan 0.000 0.889 98 A N 0.370 123.223 122.820 0.055 0.000 1.861 98 A HA 0.236 4.554 4.320 -0.002 0.000 0.212 98 A C 0.925 178.543 177.584 0.057 0.000 1.199 98 A CA 1.566 53.631 52.037 0.047 0.000 0.613 98 A CB -0.225 18.797 19.000 0.036 0.000 0.846 98 A HN 0.519 nan 8.150 nan 0.000 0.446 99 G N -0.375 108.464 108.800 0.064 0.000 3.982 99 G HA2 0.383 4.341 3.960 -0.002 0.000 0.274 99 G HA3 0.383 4.341 3.960 -0.002 0.000 0.274 99 G C -0.594 174.353 174.900 0.078 0.000 1.847 99 G CA 0.069 45.214 45.100 0.074 0.000 0.608 99 G HN 0.196 nan 8.290 nan 0.000 0.407 100 D N 0.561 121.019 120.400 0.098 0.000 2.149 100 D HA 0.389 5.028 4.640 -0.002 0.000 0.291 100 D C 1.087 177.443 176.300 0.093 0.000 1.134 100 D CA 0.715 54.769 54.000 0.090 0.000 1.056 100 D CB 1.396 42.253 40.800 0.096 0.000 1.151 100 D HN 0.185 nan 8.370 nan 0.000 0.479 101 T N -1.165 113.448 114.554 0.098 0.000 3.689 101 T HA 0.230 4.579 4.350 -0.002 0.000 0.293 101 T C 0.096 174.856 174.700 0.101 0.000 0.955 101 T CA -0.028 62.117 62.100 0.075 0.000 1.130 101 T CB 0.975 69.878 68.868 0.058 0.000 1.138 101 T HN 0.568 nan 8.240 nan 0.000 0.477 102 I N 0.379 121.019 120.570 0.116 0.000 9.256 102 I HA 0.038 4.207 4.170 -0.002 0.000 0.140 102 I C 0.140 176.336 176.117 0.132 0.000 1.871 102 I CA 0.320 61.706 61.300 0.142 0.000 2.039 102 I CB -0.766 37.400 38.000 0.277 0.000 3.985 102 I HN 0.607 nan 8.210 nan 0.000 0.170 103 G N 1.164 109.982 108.800 0.030 0.000 2.684 103 G HA2 0.641 4.600 3.960 -0.002 0.000 0.290 103 G HA3 0.641 4.600 3.960 -0.002 0.000 0.290 103 G C 0.342 174.937 174.900 -0.508 0.000 1.425 103 G CA -0.411 44.588 45.100 -0.168 0.000 0.822 103 G HN 0.615 nan 8.290 nan 0.000 0.482 104 I N 0.281 120.280 120.570 -0.951 0.000 2.194 104 I HA -0.180 3.989 4.170 -0.002 0.000 0.246 104 I C 2.580 178.528 176.117 -0.282 0.000 1.093 104 I CA 1.878 62.715 61.300 -0.771 0.000 1.355 104 I CB -1.338 36.254 38.000 -0.680 0.000 1.046 104 I HN 0.634 nan 8.210 nan 0.000 0.413 105 F N 2.097 121.869 119.950 -0.298 0.000 2.494 105 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 105 F C 1.242 176.999 175.800 -0.073 0.000 1.106 105 F CA 0.813 58.737 58.000 -0.126 0.000 1.452 105 F CB -0.983 37.957 39.000 -0.100 0.000 1.085 105 F HN -0.032 nan 8.300 nan 0.000 0.569 106 D N 1.918 121.824 120.400 -0.823 0.000 2.644 106 D HA 0.094 4.733 4.640 -0.002 0.000 0.252 106 D C -0.190 175.877 176.300 -0.388 0.000 1.254 106 D CA 0.480 54.012 54.000 -0.780 0.000 0.884 106 D CB -0.124 40.306 40.800 -0.617 0.000 1.034 106 D HN 0.344 nan 8.370 nan 0.000 0.473 107 L N -0.248 120.811 121.223 -0.274 0.000 2.678 107 L HA 0.104 4.443 4.340 -0.002 0.000 0.250 107 L C -0.426 176.349 176.870 -0.158 0.000 1.455 107 L CA -0.382 54.343 54.840 -0.193 0.000 0.823 107 L CB 1.208 43.161 42.059 -0.177 0.000 1.107 107 L HN -0.211 nan 8.230 nan 0.000 0.514 108 V N 0.136 119.971 119.914 -0.131 0.000 4.923 108 V HA -0.222 3.896 4.120 -0.002 0.000 0.378 108 V C 0.407 176.470 176.094 -0.052 0.000 0.678 108 V CA 1.034 63.283 62.300 -0.086 0.000 1.503 108 V CB -1.146 30.614 31.823 -0.105 0.000 1.812 108 V HN 0.722 nan 8.190 nan 0.000 0.469 109 S N 5.784 121.493 115.700 0.014 0.000 2.474 109 S HA 0.720 5.189 4.470 -0.002 0.000 0.320 109 S C -0.084 174.523 174.600 0.012 0.000 1.067 109 S CA -0.750 57.464 58.200 0.023 0.000 1.127 109 S CB 0.477 63.744 63.200 0.111 0.000 0.971 109 S HN 0.544 nan 8.310 nan 0.000 0.472 110 L N 3.394 124.632 121.223 0.024 0.000 2.488 110 L HA 0.619 4.957 4.340 -0.002 0.000 0.249 110 L C -0.386 176.522 176.870 0.064 0.000 1.151 110 L CA -1.018 53.871 54.840 0.082 0.000 0.806 110 L CB 0.668 42.853 42.059 0.211 0.000 1.261 110 L HN 0.467 nan 8.230 nan 0.000 0.484 111 K N 0.171 120.597 120.400 0.043 0.000 2.443 111 K HA 0.820 5.138 4.320 -0.002 0.000 0.252 111 K C -1.156 175.411 176.600 -0.055 0.000 0.933 111 K CA -0.289 55.987 56.287 -0.018 0.000 0.792 111 K CB 2.269 34.736 32.500 -0.055 0.000 1.185 111 K HN 0.679 nan 8.250 nan 0.000 0.425 112 A N 1.422 124.196 122.820 -0.076 0.000 2.536 112 A HA 0.630 4.949 4.320 -0.002 0.000 0.293 112 A C -1.401 176.121 177.584 -0.103 0.000 1.119 112 A CA -0.924 51.029 52.037 -0.140 0.000 0.654 112 A CB 0.508 19.328 19.000 -0.300 0.000 1.291 112 A HN 0.534 nan 8.150 nan 0.000 0.439 113 L N -0.838 120.319 121.223 -0.110 0.000 2.682 113 L HA 0.912 5.250 4.340 -0.002 0.000 0.209 113 L C -0.254 176.573 176.870 -0.073 0.000 1.195 113 L CA 0.477 55.265 54.840 -0.087 0.000 0.869 113 L CB -0.413 41.595 42.059 -0.086 0.000 1.599 113 L HN 1.047 nan 8.230 nan 0.000 0.518 114 D N -3.652 116.709 120.400 -0.065 0.000 2.643 114 D HA 0.609 5.248 4.640 -0.002 0.000 0.283 114 D C -0.294 175.970 176.300 -0.059 0.000 1.242 114 D CA 0.024 53.987 54.000 -0.061 0.000 0.863 114 D CB 1.149 41.918 40.800 -0.051 0.000 1.382 114 D HN 1.156 nan 8.370 nan 0.000 0.444 115 G N -0.807 107.958 108.800 -0.059 0.000 2.858 115 G HA2 0.095 4.054 3.960 -0.002 0.000 0.266 115 G HA3 0.095 4.054 3.960 -0.002 0.000 0.266 115 G C -0.112 174.747 174.900 -0.067 0.000 1.023 115 G CA -0.092 44.975 45.100 -0.054 0.000 1.172 115 G HN 0.659 nan 8.290 nan 0.000 0.523 116 V N 2.378 122.239 119.914 -0.088 0.000 4.590 116 V HA 0.544 4.662 4.120 -0.002 0.000 0.180 116 V C 2.050 178.091 176.094 -0.089 0.000 1.032 116 V CA 0.940 63.176 62.300 -0.107 0.000 1.463 116 V CB -0.394 31.320 31.823 -0.182 0.000 2.093 116 V HN 0.709 nan 8.190 nan 0.000 0.413 117 L N 0.272 121.430 121.223 -0.108 0.000 2.347 117 L HA 0.331 4.670 4.340 -0.002 0.000 0.196 117 L C -0.406 176.404 176.870 -0.101 0.000 1.072 117 L CA 0.957 55.742 54.840 -0.091 0.000 0.817 117 L CB -1.301 40.708 42.059 -0.083 0.000 1.029 117 L HN 0.450 nan 8.230 nan 0.000 0.478 118 P HA 0.145 nan 4.420 nan 0.000 0.258 118 P C 0.023 177.314 177.300 -0.016 0.000 1.251 118 P CA 0.634 63.657 63.100 -0.129 0.000 0.694 118 P CB 0.043 31.551 31.700 -0.321 0.000 1.439 119 D N -2.863 117.565 120.400 0.046 0.000 2.705 119 D HA -0.140 4.499 4.640 -0.002 0.000 0.187 119 D C 0.963 177.297 176.300 0.056 0.000 1.015 119 D CA 1.721 55.755 54.000 0.057 0.000 1.030 119 D CB -1.601 39.213 40.800 0.023 0.000 1.100 119 D HN 0.444 nan 8.370 nan 0.000 0.439 120 G N -0.848 107.986 108.800 0.056 0.000 2.829 120 G HA2 0.342 4.301 3.960 -0.002 0.000 0.173 120 G HA3 0.342 4.301 3.960 -0.002 0.000 0.173 120 G C 1.321 176.256 174.900 0.059 0.000 1.476 120 G CA 0.263 45.391 45.100 0.047 0.000 1.072 120 G HN 0.246 nan 8.290 nan 0.000 0.577 121 V N 0.688 120.631 119.914 0.050 0.000 2.594 121 V HA -0.050 4.069 4.120 -0.002 0.000 0.253 121 V C 1.531 177.659 176.094 0.056 0.000 1.069 121 V CA 1.293 63.619 62.300 0.044 0.000 1.082 121 V CB -0.592 31.250 31.823 0.032 0.000 0.680 121 V HN 0.354 nan 8.190 nan 0.000 0.469 122 S N 0.998 116.753 115.700 0.091 0.000 2.481 122 S HA 0.115 4.584 4.470 -0.002 0.000 0.282 122 S C 0.111 174.764 174.600 0.088 0.000 1.243 122 S CA -0.244 58.024 58.200 0.112 0.000 1.078 122 S CB 0.491 63.820 63.200 0.215 0.000 0.916 122 S HN 0.437 nan 8.310 nan 0.000 0.495 123 D N 1.398 121.803 120.400 0.008 0.000 2.871 123 D HA 0.635 5.274 4.640 -0.002 0.000 0.223 123 D C 0.636 176.861 176.300 -0.124 0.000 1.225 123 D CA -0.352 53.626 54.000 -0.037 0.000 1.188 123 D CB -0.116 40.671 40.800 -0.023 0.000 1.105 123 D HN 0.556 nan 8.370 nan 0.000 0.444 124 A N -0.719 122.037 122.820 -0.107 0.000 2.247 124 A HA 0.594 4.913 4.320 -0.002 0.000 0.313 124 A C 0.392 177.897 177.584 -0.130 0.000 1.109 124 A CA 0.392 52.345 52.037 -0.140 0.000 0.890 124 A CB 0.985 19.924 19.000 -0.102 0.000 1.239 124 A HN 0.491 nan 8.150 nan 0.000 0.506 125 S N -1.910 113.701 115.700 -0.149 0.000 2.389 125 S HA 0.186 4.655 4.470 -0.002 0.000 0.261 125 S C 0.110 174.616 174.600 -0.156 0.000 0.992 125 S CA 0.071 58.188 58.200 -0.138 0.000 1.497 125 S CB -0.315 62.797 63.200 -0.147 0.000 1.217 125 S HN 0.994 nan 8.310 nan 0.000 0.633 126 R N 1.401 121.796 120.500 -0.176 0.000 2.750 126 R HA 0.641 4.980 4.340 -0.002 0.000 0.281 126 R C -0.095 176.142 176.300 -0.105 0.000 0.972 126 R CA 0.057 56.050 56.100 -0.178 0.000 0.912 126 R CB 1.594 31.719 30.300 -0.292 0.000 1.187 126 R HN 0.103 nan 8.270 nan 0.000 0.464 127 T N 0.454 114.970 114.554 -0.063 0.000 2.716 127 T HA -0.090 4.259 4.350 -0.002 0.000 0.335 127 T C 1.378 176.072 174.700 -0.010 0.000 1.081 127 T CA 0.886 62.973 62.100 -0.021 0.000 1.073 127 T CB 0.691 69.565 68.868 0.010 0.000 0.993 127 T HN 0.732 nan 8.240 nan 0.000 0.547 128 S N 2.242 117.947 115.700 0.009 0.000 2.381 128 S HA -0.174 4.294 4.470 -0.002 0.000 0.230 128 S C 1.567 176.191 174.600 0.040 0.000 1.052 128 S CA 1.819 60.032 58.200 0.022 0.000 1.068 128 S CB -1.398 61.820 63.200 0.030 0.000 0.918 128 S HN 1.654 nan 8.310 nan 0.000 0.448 129 A N 2.160 125.019 122.820 0.066 0.000 1.951 129 A HA -0.221 4.098 4.320 -0.002 0.000 0.253 129 A C 0.881 178.502 177.584 0.061 0.000 1.246 129 A CA 1.228 53.323 52.037 0.097 0.000 0.774 129 A CB -1.436 17.657 19.000 0.155 0.000 1.102 129 A HN 0.865 nan 8.150 nan 0.000 0.327 130 D N 0.323 120.777 120.400 0.090 0.000 2.237 130 D HA -0.019 4.620 4.640 -0.002 0.000 0.267 130 D C -0.148 176.231 176.300 0.131 0.000 1.226 130 D CA 0.140 54.219 54.000 0.132 0.000 0.947 130 D CB -0.529 40.331 40.800 0.099 0.000 0.941 130 D HN 0.385 nan 8.370 nan 0.000 0.333 131 D N 0.861 121.342 120.400 0.135 0.000 2.441 131 D HA 0.166 4.804 4.640 -0.002 0.000 0.243 131 D C 0.469 176.882 176.300 0.188 0.000 1.257 131 D CA 0.284 54.414 54.000 0.216 0.000 1.027 131 D CB 1.268 42.218 40.800 0.250 0.000 1.084 131 D HN 0.302 nan 8.370 nan 0.000 0.514 132 K N 1.039 121.551 120.400 0.187 0.000 2.703 132 K HA 0.118 4.437 4.320 -0.002 0.000 0.196 132 K C 0.818 177.658 176.600 0.401 0.000 1.457 132 K CA -0.141 56.312 56.287 0.277 0.000 1.115 132 K CB 1.425 34.171 32.500 0.410 0.000 1.661 132 K HN 0.425 nan 8.250 nan 0.000 0.552 133 W N -1.114 120.303 121.300 0.196 0.000 0.820 133 W HA 0.151 4.810 4.660 -0.002 0.000 0.141 133 W C 0.566 177.282 176.519 0.329 0.000 0.630 133 W CA -0.214 57.259 57.345 0.213 0.000 0.454 133 W CB -0.496 29.062 29.460 0.164 0.000 0.673 133 W HN -0.095 nan 8.180 nan 0.000 0.401 134 L N 2.237 123.182 121.223 -0.462 0.000 2.005 134 L HA 0.001 4.340 4.340 -0.002 0.000 0.207 134 L C -0.325 176.679 176.870 0.223 0.000 1.072 134 L CA 1.985 56.603 54.840 -0.370 0.000 0.744 134 L CB -1.316 40.410 42.059 -0.555 0.000 0.895 134 L HN -0.297 nan 8.230 nan 0.000 0.433 135 P HA -0.230 nan 4.420 nan 0.000 0.215 135 P C 1.855 179.409 177.300 0.422 0.000 1.157 135 P CA 1.449 64.724 63.100 0.293 0.000 0.868 135 P CB -0.005 31.769 31.700 0.122 0.000 0.788 136 L N -2.365 119.231 121.223 0.621 0.000 2.127 136 L HA -0.233 4.105 4.340 -0.002 0.000 0.211 136 L C 2.472 179.596 176.870 0.424 0.000 1.089 136 L CA 1.539 56.728 54.840 0.582 0.000 0.757 136 L CB -0.620 41.692 42.059 0.422 0.000 0.899 136 L HN -0.076 nan 8.230 nan 0.000 0.434 137 Y N -0.016 120.470 120.300 0.310 0.000 2.114 137 Y HA -0.285 4.264 4.550 -0.002 0.000 0.284 137 Y C 2.255 178.306 175.900 0.253 0.000 1.143 137 Y CA 2.114 60.373 58.100 0.264 0.000 1.135 137 Y CB -0.037 38.593 38.460 0.282 0.000 0.980 137 Y HN 0.100 nan 8.280 nan 0.000 0.499 138 L N -0.690 120.879 121.223 0.577 0.000 2.093 138 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 138 L C 2.266 179.513 176.870 0.627 0.000 1.085 138 L CA 0.878 56.107 54.840 0.648 0.000 0.755 138 L CB -0.701 41.764 42.059 0.677 0.000 0.904 138 L HN 0.252 nan 8.230 nan 0.000 0.435 139 L N 0.104 121.607 121.223 0.466 0.000 2.201 139 L HA -0.093 4.245 4.340 -0.002 0.000 0.212 139 L C 2.641 179.699 176.870 0.314 0.000 1.105 139 L CA 1.096 56.152 54.840 0.359 0.000 0.775 139 L CB -0.951 41.266 42.059 0.263 0.000 0.913 139 L HN 0.334 nan 8.230 nan 0.000 0.440 140 G N 0.327 109.263 108.800 0.227 0.000 2.404 140 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.215 140 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.215 140 G C 1.447 176.325 174.900 -0.037 0.000 1.174 140 G CA 0.196 45.344 45.100 0.081 0.000 0.780 140 G HN 0.300 nan 8.290 nan 0.000 0.537 141 L N -0.221 120.916 121.223 -0.143 0.000 2.642 141 L HA 0.014 4.353 4.340 -0.002 0.000 0.236 141 L C 2.221 178.914 176.870 -0.295 0.000 1.169 141 L CA 0.324 54.812 54.840 -0.587 0.000 0.851 141 L CB -0.511 41.016 42.059 -0.887 0.000 0.968 141 L HN 0.355 nan 8.230 nan 0.000 0.453 142 Y N 0.583 120.896 120.300 0.023 0.000 2.231 142 Y HA -0.123 4.426 4.550 -0.002 0.000 0.294 142 Y C 2.928 178.847 175.900 0.032 0.000 1.120 142 Y CA 1.051 59.254 58.100 0.171 0.000 1.141 142 Y CB 0.110 38.721 38.460 0.252 0.000 1.022 142 Y HN -0.012 nan 8.280 nan 0.000 0.523 143 R N -0.060 120.400 120.500 -0.067 0.000 2.081 143 R HA -0.130 4.208 4.340 -0.002 0.000 0.235 143 R C 1.768 177.972 176.300 -0.159 0.000 1.131 143 R CA 1.840 57.860 56.100 -0.134 0.000 0.960 143 R CB -0.400 29.895 30.300 -0.009 0.000 0.856 143 R HN 0.345 nan 8.270 nan 0.000 0.436 144 V N -0.087 119.705 119.914 -0.202 0.000 2.809 144 V HA -0.044 4.074 4.120 -0.002 0.000 0.256 144 V C 2.195 178.204 176.094 -0.142 0.000 1.080 144 V CA 1.603 63.801 62.300 -0.170 0.000 1.102 144 V CB -0.286 31.374 31.823 -0.272 0.000 0.705 144 V HN 0.553 nan 8.190 nan 0.000 0.475 145 G N -0.195 108.486 108.800 -0.198 0.000 2.572 145 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.216 145 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.216 145 G C 1.732 176.605 174.900 -0.044 0.000 1.133 145 G CA 0.029 45.093 45.100 -0.060 0.000 0.791 145 G HN 0.408 nan 8.290 nan 0.000 0.538 146 R N 0.430 120.875 120.500 -0.091 0.000 2.057 146 R HA -0.006 4.333 4.340 -0.002 0.000 0.229 146 R C 1.030 177.335 176.300 0.007 0.000 1.136 146 R CA 1.207 57.267 56.100 -0.066 0.000 0.952 146 R CB -0.801 29.429 30.300 -0.116 0.000 0.848 146 R HN 0.351 nan 8.270 nan 0.000 0.430 147 T N 0.248 114.828 114.554 0.043 0.000 2.901 147 T HA 0.073 4.422 4.350 -0.002 0.000 0.301 147 T C 0.444 175.233 174.700 0.149 0.000 1.012 147 T CA -0.320 61.834 62.100 0.090 0.000 1.135 147 T CB 1.544 70.476 68.868 0.106 0.000 0.936 147 T HN -0.022 nan 8.240 nan 0.000 0.539 148 Q N 1.184 121.058 119.800 0.124 0.000 2.201 148 Q HA 0.275 4.613 4.340 -0.002 0.000 0.217 148 Q C -0.620 175.466 176.000 0.142 0.000 0.860 148 Q CA 0.042 55.929 55.803 0.140 0.000 0.984 148 Q CB 0.117 28.907 28.738 0.086 0.000 1.095 148 Q HN 0.617 nan 8.270 nan 0.000 0.477 149 M N -0.691 118.990 119.600 0.135 0.000 2.602 149 M HA 0.433 4.912 4.480 -0.002 0.000 0.312 149 M C -2.030 174.203 176.300 -0.112 0.000 1.181 149 M CA -2.760 52.559 55.300 0.031 0.000 0.910 149 M CB 0.634 33.239 32.600 0.009 0.000 1.723 149 M HN -0.263 nan 8.290 nan 0.000 0.459 150 P HA -0.108 nan 4.420 nan 0.000 0.261 150 P C 0.926 178.009 177.300 -0.362 0.000 1.288 150 P CA 0.890 63.697 63.100 -0.487 0.000 0.751 150 P CB -0.064 31.475 31.700 -0.268 0.000 1.103 151 E N -0.143 119.936 120.200 -0.202 0.000 2.285 151 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 151 E C 1.285 177.868 176.600 -0.028 0.000 0.997 151 E CA 0.706 57.055 56.400 -0.085 0.000 0.845 151 E CB -0.182 29.507 29.700 -0.019 0.000 0.782 151 E HN 0.399 nan 8.360 nan 0.000 0.491 152 Y N -0.165 120.156 120.300 0.036 0.000 2.569 152 Y HA 0.036 4.585 4.550 -0.002 0.000 0.293 152 Y C 1.933 177.876 175.900 0.072 0.000 1.144 152 Y CA 0.647 58.776 58.100 0.049 0.000 1.321 152 Y CB -0.709 37.793 38.460 0.070 0.000 0.982 152 Y HN -0.125 nan 8.280 nan 0.000 0.558 153 R N 1.490 121.928 120.500 -0.103 0.000 2.096 153 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 153 R C 2.314 178.663 176.300 0.081 0.000 1.127 153 R CA 1.692 57.796 56.100 0.006 0.000 0.968 153 R CB -0.343 29.882 30.300 -0.126 0.000 0.861 153 R HN 0.525 nan 8.270 nan 0.000 0.440 154 K N 0.062 120.486 120.400 0.039 0.000 2.155 154 K HA -0.094 4.224 4.320 -0.002 0.000 0.203 154 K C 1.463 178.097 176.600 0.057 0.000 1.052 154 K CA 1.260 57.572 56.287 0.043 0.000 0.948 154 K CB 0.125 32.637 32.500 0.020 0.000 0.728 154 K HN 0.052 nan 8.250 nan 0.000 0.448 155 K N 0.349 120.799 120.400 0.084 0.000 2.116 155 K HA 0.004 4.322 4.320 -0.002 0.000 0.203 155 K C 1.908 178.529 176.600 0.036 0.000 1.052 155 K CA 0.654 56.978 56.287 0.062 0.000 0.952 155 K CB 0.086 32.631 32.500 0.075 0.000 0.729 155 K HN 0.133 nan 8.250 nan 0.000 0.446 156 L N 0.580 121.873 121.223 0.117 0.000 2.552 156 L HA 0.014 4.353 4.340 -0.002 0.000 0.227 156 L C 1.859 178.698 176.870 -0.052 0.000 1.146 156 L CA 0.552 55.436 54.840 0.074 0.000 0.858 156 L CB 0.073 42.324 42.059 0.319 0.000 0.969 156 L HN 0.239 nan 8.230 nan 0.000 0.451 157 M N -1.633 117.978 119.600 0.018 0.000 2.382 157 M HA -0.023 4.456 4.480 -0.002 0.000 0.247 157 M C 1.381 177.635 176.300 -0.077 0.000 1.104 157 M CA 0.278 55.552 55.300 -0.044 0.000 1.030 157 M CB 0.035 32.679 32.600 0.074 0.000 1.424 157 M HN 0.092 nan 8.290 nan 0.000 0.486 158 D N 0.883 121.247 120.400 -0.060 0.000 2.084 158 D HA -0.130 4.509 4.640 -0.002 0.000 0.194 158 D C 1.957 178.172 176.300 -0.142 0.000 0.990 158 D CA 2.107 56.064 54.000 -0.073 0.000 0.826 158 D CB -0.219 40.566 40.800 -0.024 0.000 0.971 158 D HN 0.245 nan 8.370 nan 0.000 0.453 159 G N 0.745 109.440 108.800 -0.175 0.000 2.491 159 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 159 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 159 G C 1.781 176.541 174.900 -0.234 0.000 1.180 159 G CA 1.233 46.192 45.100 -0.236 0.000 0.774 159 G HN 0.381 nan 8.290 nan 0.000 0.562 160 L N 0.744 121.811 121.223 -0.259 0.000 1.978 160 L HA -0.256 4.083 4.340 -0.002 0.000 0.235 160 L C 3.425 180.191 176.870 -0.175 0.000 1.094 160 L CA 2.770 57.475 54.840 -0.225 0.000 0.814 160 L CB -1.290 40.621 42.059 -0.246 0.000 0.911 160 L HN 0.484 nan 8.230 nan 0.000 0.442 161 T N -2.934 111.518 114.554 -0.170 0.000 2.792 161 T HA -0.234 4.114 4.350 -0.002 0.000 0.268 161 T C 1.540 176.117 174.700 -0.205 0.000 1.059 161 T CA 1.949 63.951 62.100 -0.164 0.000 1.136 161 T CB -0.460 68.315 68.868 -0.154 0.000 0.846 161 T HN 0.363 nan 8.240 nan 0.000 0.489 162 N N 1.304 119.846 118.700 -0.264 0.000 2.420 162 N HA 0.045 4.783 4.740 -0.002 0.000 0.185 162 N C 1.686 177.136 175.510 -0.100 0.000 1.033 162 N CA 0.602 53.474 53.050 -0.297 0.000 0.879 162 N CB -0.224 37.913 38.487 -0.583 0.000 1.071 162 N HN 0.538 nan 8.380 nan 0.000 0.437 163 Q N 0.179 119.956 119.800 -0.039 0.000 2.476 163 Q HA 0.037 4.376 4.340 -0.002 0.000 0.215 163 Q C 0.083 176.128 176.000 0.074 0.000 0.966 163 Q CA 0.176 56.078 55.803 0.166 0.000 0.976 163 Q CB -0.287 28.564 28.738 0.189 0.000 0.988 163 Q HN 0.219 nan 8.270 nan 0.000 0.526 164 C N -0.327 118.946 119.300 -0.045 0.000 3.471 164 C HA 0.268 4.727 4.460 -0.002 0.000 0.191 164 C C 1.119 176.056 174.990 -0.087 0.000 1.480 164 C CA -0.743 58.196 59.018 -0.131 0.000 1.281 164 C CB -0.462 27.190 27.740 -0.147 0.000 1.898 164 C HN 0.399 nan 8.230 nan 0.000 0.533 165 K N 0.784 121.167 120.400 -0.029 0.000 1.967 165 K HA -0.070 4.248 4.320 -0.002 0.000 0.212 165 K C 1.692 178.278 176.600 -0.023 0.000 1.044 165 K CA 1.680 57.960 56.287 -0.013 0.000 0.942 165 K CB -0.004 32.520 32.500 0.038 0.000 0.726 165 K HN 0.713 nan 8.250 nan 0.000 0.440 166 M N -0.099 119.494 119.600 -0.011 0.000 2.971 166 M HA 0.142 4.620 4.480 -0.002 0.000 0.238 166 M C -0.413 175.856 176.300 -0.052 0.000 1.582 166 M CA 0.191 55.480 55.300 -0.018 0.000 1.223 166 M CB 0.785 33.393 32.600 0.014 0.000 1.238 166 M HN -0.115 nan 8.290 nan 0.000 0.568 167 I N 2.768 123.290 120.570 -0.079 0.000 2.416 167 I HA 0.058 4.227 4.170 -0.002 0.000 0.288 167 I C -0.632 175.342 176.117 -0.238 0.000 1.051 167 I CA -0.103 61.115 61.300 -0.136 0.000 1.375 167 I CB 0.381 38.308 38.000 -0.121 0.000 1.407 167 I HN 0.207 nan 8.210 nan 0.000 0.516 168 N N 6.950 125.547 118.700 -0.172 0.000 2.405 168 N HA 0.207 4.946 4.740 -0.002 0.000 0.260 168 N C -0.651 174.729 175.510 -0.217 0.000 1.152 168 N CA -0.071 52.875 53.050 -0.172 0.000 0.948 168 N CB 0.430 38.857 38.487 -0.100 0.000 1.111 168 N HN 0.417 nan 8.380 nan 0.000 0.485 169 E N 1.806 121.830 120.200 -0.293 0.000 2.260 169 E HA 0.203 4.551 4.350 -0.002 0.000 0.266 169 E C -0.316 176.173 176.600 -0.186 0.000 0.887 169 E CA -0.582 55.631 56.400 -0.312 0.000 0.777 169 E CB 1.741 31.021 29.700 -0.699 0.000 1.205 169 E HN 0.445 nan 8.360 nan 0.000 0.414 170 Q N 0.554 120.309 119.800 -0.075 0.000 2.335 170 Q HA 0.330 4.668 4.340 -0.002 0.000 0.180 170 Q C -0.145 175.887 176.000 0.053 0.000 1.101 170 Q CA -0.356 55.451 55.803 0.007 0.000 1.165 170 Q CB 0.258 29.055 28.738 0.099 0.000 1.220 170 Q HN 0.389 nan 8.270 nan 0.000 0.626 171 F N 1.070 121.062 119.950 0.070 0.000 2.629 171 F HA -0.117 4.409 4.527 -0.001 0.000 0.369 171 F C 1.404 177.263 175.800 0.099 0.000 1.125 171 F CA 0.978 59.051 58.000 0.121 0.000 1.330 171 F CB 0.378 39.431 39.000 0.088 0.000 1.071 171 F HN 0.507 nan 8.300 nan 0.000 0.595 172 E N 1.447 121.842 120.200 0.325 0.000 2.378 172 E HA 0.139 4.488 4.350 -0.002 0.000 0.200 172 E C -1.847 174.834 176.600 0.135 0.000 0.882 172 E CA -0.161 56.314 56.400 0.125 0.000 1.061 172 E CB -0.525 29.114 29.700 -0.101 0.000 1.049 172 E HN 0.333 nan 8.360 nan 0.000 0.494 173 P HA 0.038 nan 4.420 nan 0.000 0.272 173 P C 0.110 177.472 177.300 0.103 0.000 1.240 173 P CA 0.328 63.510 63.100 0.135 0.000 0.791 173 P CB 0.879 32.671 31.700 0.154 0.000 0.978 174 L N 0.500 121.737 121.223 0.025 0.000 2.546 174 L HA 0.181 4.520 4.340 -0.002 0.000 0.182 174 L C 0.865 177.715 176.870 -0.033 0.000 1.167 174 L CA 0.228 55.067 54.840 -0.000 0.000 0.845 174 L CB -0.451 41.606 42.059 -0.004 0.000 1.134 174 L HN 0.100 nan 8.230 nan 0.000 0.500 175 V N 2.830 122.709 119.914 -0.058 0.000 2.485 175 V HA 0.132 4.251 4.120 -0.002 0.000 0.287 175 V C -1.932 174.088 176.094 -0.122 0.000 1.022 175 V CA -1.577 60.677 62.300 -0.077 0.000 1.067 175 V CB 0.499 32.273 31.823 -0.082 0.000 0.967 175 V HN 0.021 nan 8.190 nan 0.000 0.479 176 P HA 0.060 nan 4.420 nan 0.000 0.271 176 P C 0.924 178.075 177.300 -0.248 0.000 1.238 176 P CA -0.093 62.983 63.100 -0.041 0.000 0.794 176 P CB 0.461 32.273 31.700 0.187 0.000 0.959 177 E N 1.928 121.808 120.200 -0.533 0.000 2.124 177 E HA -0.330 4.018 4.350 -0.002 0.000 0.244 177 E C 1.496 177.895 176.600 -0.334 0.000 1.019 177 E CA 2.503 58.521 56.400 -0.635 0.000 0.941 177 E CB -1.245 27.856 29.700 -0.999 0.000 0.851 177 E HN 0.787 nan 8.360 nan 0.000 0.537 178 G N 1.080 109.784 108.800 -0.160 0.000 2.352 178 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.295 178 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.295 178 G C 0.154 175.019 174.900 -0.057 0.000 0.991 178 G CA 1.341 46.418 45.100 -0.039 0.000 0.796 178 G HN 0.504 nan 8.290 nan 0.000 0.511 179 R N -1.931 118.516 120.500 -0.087 0.000 3.209 179 R HA -0.164 4.175 4.340 -0.002 0.000 0.252 179 R C 0.314 176.570 176.300 -0.073 0.000 0.958 179 R CA 1.045 57.109 56.100 -0.059 0.000 0.651 179 R CB -1.226 29.069 30.300 -0.008 0.000 1.142 179 R HN 0.486 nan 8.270 nan 0.000 0.441 180 D N -1.188 119.125 120.400 -0.145 0.000 2.760 180 D HA 0.099 4.737 4.640 -0.002 0.000 0.285 180 D C 1.450 177.657 176.300 -0.154 0.000 1.178 180 D CA 1.048 54.971 54.000 -0.128 0.000 1.031 180 D CB 0.049 40.768 40.800 -0.134 0.000 1.544 180 D HN 0.219 nan 8.370 nan 0.000 0.468 181 I N -0.145 120.228 120.570 -0.329 0.000 3.025 181 I HA 0.111 4.279 4.170 -0.002 0.000 0.236 181 I C 1.084 177.013 176.117 -0.314 0.000 1.063 181 I CA 0.424 61.517 61.300 -0.344 0.000 1.476 181 I CB -1.024 36.658 38.000 -0.529 0.000 1.331 181 I HN -0.132 nan 8.210 nan 0.000 0.457 182 F N 0.695 120.395 119.950 -0.417 0.000 2.986 182 F HA 0.505 5.031 4.527 -0.002 0.000 0.297 182 F C 1.057 176.554 175.800 -0.506 0.000 1.210 182 F CA -1.661 55.742 58.000 -0.995 0.000 1.346 182 F CB -1.456 36.698 39.000 -1.410 0.000 1.007 182 F HN 0.123 nan 8.300 nan 0.000 0.512 183 D N 1.761 122.160 120.400 -0.002 0.000 2.121 183 D HA -0.162 4.477 4.640 -0.002 0.000 0.209 183 D C 2.032 178.456 176.300 0.207 0.000 0.981 183 D CA 2.096 56.153 54.000 0.096 0.000 0.875 183 D CB -0.094 40.729 40.800 0.038 0.000 1.016 183 D HN 0.093 nan 8.370 nan 0.000 0.452 184 V N -1.321 118.738 119.914 0.243 0.000 3.488 184 V HA 0.045 4.164 4.120 -0.002 0.000 0.273 184 V C 1.555 177.855 176.094 0.342 0.000 1.209 184 V CA 0.252 62.701 62.300 0.249 0.000 1.179 184 V CB -1.427 30.501 31.823 0.175 0.000 0.842 184 V HN 0.239 nan 8.190 nan 0.000 0.515 185 W N 2.389 123.727 121.300 0.063 0.000 2.355 185 W HA 0.137 4.796 4.660 -0.001 0.000 0.309 185 W C 2.533 179.186 176.519 0.222 0.000 1.206 185 W CA 1.458 58.783 57.345 -0.033 0.000 1.284 185 W CB -1.238 28.073 29.460 -0.249 0.000 1.145 185 W HN 0.387 nan 8.180 nan 0.000 0.502 186 G N -0.559 108.595 108.800 0.591 0.000 2.956 186 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.207 186 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.207 186 G C 0.881 176.002 174.900 0.369 0.000 1.162 186 G CA 0.454 45.918 45.100 0.606 0.000 0.796 186 G HN 0.206 nan 8.290 nan 0.000 0.527 187 N N -0.191 118.681 118.700 0.288 0.000 2.220 187 N HA 0.095 4.834 4.740 -0.002 0.000 0.195 187 N C -0.296 175.313 175.510 0.164 0.000 1.123 187 N CA -0.207 52.959 53.050 0.193 0.000 0.874 187 N CB 0.600 39.179 38.487 0.154 0.000 0.995 187 N HN 0.162 nan 8.380 nan 0.000 0.498 188 D N 0.483 120.998 120.400 0.192 0.000 2.374 188 D HA 0.075 4.714 4.640 -0.002 0.000 0.240 188 D C -0.036 176.346 176.300 0.137 0.000 1.229 188 D CA -0.170 53.913 54.000 0.138 0.000 0.895 188 D CB 0.363 41.221 40.800 0.097 0.000 1.046 188 D HN 0.092 nan 8.370 nan 0.000 0.498 189 S N 3.062 118.819 115.700 0.094 0.000 3.613 189 S HA 0.056 4.524 4.470 -0.002 0.000 0.220 189 S C 0.607 175.227 174.600 0.034 0.000 1.261 189 S CA -0.273 57.964 58.200 0.062 0.000 1.143 189 S CB -0.172 63.058 63.200 0.051 0.000 1.315 189 S HN 0.476 nan 8.310 nan 0.000 0.450 190 N N -0.465 118.265 118.700 0.051 0.000 2.142 190 N HA 0.023 4.762 4.740 -0.002 0.000 0.303 190 N C 0.625 176.164 175.510 0.049 0.000 0.961 190 N CA 0.140 53.208 53.050 0.030 0.000 0.683 190 N CB -0.390 38.122 38.487 0.042 0.000 2.023 190 N HN 0.472 nan 8.380 nan 0.000 0.826 191 Y N 2.581 122.850 120.300 -0.052 0.000 2.176 191 Y HA -0.116 4.433 4.550 -0.002 0.000 0.291 191 Y C 2.589 178.409 175.900 -0.135 0.000 1.122 191 Y CA 2.675 60.731 58.100 -0.073 0.000 1.128 191 Y CB -0.356 38.073 38.460 -0.051 0.000 1.005 191 Y HN 0.096 nan 8.280 nan 0.000 0.509 192 T N -1.279 113.154 114.554 -0.201 0.000 2.720 192 T HA -0.273 4.076 4.350 -0.002 0.000 0.268 192 T C 1.904 176.406 174.700 -0.331 0.000 1.037 192 T CA 1.858 63.718 62.100 -0.400 0.000 1.144 192 T CB -0.567 68.235 68.868 -0.110 0.000 0.864 192 T HN 0.331 nan 8.240 nan 0.000 0.444 193 K N 0.382 120.701 120.400 -0.135 0.000 2.283 193 K HA 0.118 4.437 4.320 -0.002 0.000 0.202 193 K C 2.159 178.771 176.600 0.021 0.000 1.048 193 K CA 0.865 57.158 56.287 0.010 0.000 0.948 193 K CB -0.240 32.307 32.500 0.079 0.000 0.742 193 K HN 0.479 nan 8.250 nan 0.000 0.458 194 I N -0.360 120.144 120.570 -0.110 0.000 2.480 194 I HA -0.196 3.973 4.170 -0.002 0.000 0.251 194 I C 1.967 177.943 176.117 -0.233 0.000 1.124 194 I CA 0.303 61.536 61.300 -0.111 0.000 1.444 194 I CB 0.126 38.070 38.000 -0.093 0.000 1.098 194 I HN -0.069 nan 8.210 nan 0.000 0.428 195 V N 1.242 120.903 119.914 -0.422 0.000 2.252 195 V HA -0.378 3.741 4.120 -0.002 0.000 0.249 195 V C 2.744 178.625 176.094 -0.354 0.000 1.056 195 V CA 2.289 64.311 62.300 -0.464 0.000 1.022 195 V CB -0.928 30.409 31.823 -0.809 0.000 0.641 195 V HN 0.515 nan 8.190 nan 0.000 0.445 196 A N -0.285 122.238 122.820 -0.496 0.000 1.892 196 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 196 A C 2.447 179.658 177.584 -0.622 0.000 1.188 196 A CA 2.557 54.154 52.037 -0.733 0.000 0.631 196 A CB -1.015 17.065 19.000 -1.533 0.000 0.822 196 A HN 0.654 nan 8.150 nan 0.000 0.447 197 A N -0.423 122.235 122.820 -0.269 0.000 1.869 197 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 197 A C 2.264 179.790 177.584 -0.097 0.000 1.203 197 A CA 2.421 54.464 52.037 0.011 0.000 0.638 197 A CB -1.331 17.713 19.000 0.073 0.000 0.831 197 A HN 0.605 nan 8.150 nan 0.000 0.450 198 V N 0.274 120.110 119.914 -0.130 0.000 2.231 198 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 198 V C 2.310 178.460 176.094 0.095 0.000 1.054 198 V CA 2.725 64.978 62.300 -0.078 0.000 1.015 198 V CB -1.118 30.705 31.823 -0.001 0.000 0.638 198 V HN 0.709 nan 8.190 nan 0.000 0.444 199 D N -0.902 119.538 120.400 0.066 0.000 2.097 199 D HA -0.215 4.424 4.640 -0.002 0.000 0.195 199 D C 2.202 178.580 176.300 0.130 0.000 0.989 199 D CA 1.634 55.740 54.000 0.177 0.000 0.827 199 D CB -0.157 40.761 40.800 0.196 0.000 0.966 199 D HN 0.320 nan 8.370 nan 0.000 0.456 200 M N -0.693 118.735 119.600 -0.287 0.000 2.108 200 M HA -0.157 4.321 4.480 -0.002 0.000 0.261 200 M C 1.798 178.197 176.300 0.164 0.000 1.066 200 M CA 1.256 56.407 55.300 -0.250 0.000 1.107 200 M CB -0.188 32.047 32.600 -0.609 0.000 1.356 200 M HN 0.166 nan 8.290 nan 0.000 0.406 201 F N 0.359 120.308 119.950 -0.000 0.000 2.051 201 F HA -0.213 4.312 4.527 -0.002 0.000 0.296 201 F C 1.637 177.516 175.800 0.133 0.000 1.122 201 F CA 1.909 59.946 58.000 0.060 0.000 1.201 201 F CB -0.667 38.196 39.000 -0.228 0.000 0.978 201 F HN 0.050 nan 8.300 nan 0.000 0.472 202 F N -0.780 119.436 119.950 0.444 0.000 2.293 202 F HA -0.183 4.342 4.527 -0.002 0.000 0.300 202 F C 2.447 178.344 175.800 0.161 0.000 1.086 202 F CA 1.198 59.398 58.000 0.334 0.000 1.375 202 F CB -0.637 38.586 39.000 0.371 0.000 1.045 202 F HN 0.171 nan 8.300 nan 0.000 0.516 203 H N -0.108 119.096 119.070 0.224 0.000 2.456 203 H HA -0.206 4.349 4.556 -0.002 0.000 0.296 203 H C 2.062 177.333 175.328 -0.094 0.000 1.079 203 H CA 1.733 57.838 56.048 0.095 0.000 1.322 203 H CB 0.043 29.890 29.762 0.142 0.000 1.388 203 H HN 0.231 nan 8.280 nan 0.000 0.538 204 M N -0.327 119.104 119.600 -0.282 0.000 2.115 204 M HA 0.059 4.538 4.480 -0.002 0.000 0.261 204 M C 0.025 175.890 176.300 -0.724 0.000 1.079 204 M CA 1.423 56.272 55.300 -0.751 0.000 1.143 204 M CB 0.037 31.891 32.600 -1.244 0.000 1.332 204 M HN 0.134 nan 8.290 nan 0.000 0.421 205 F N 1.760 121.564 119.950 -0.243 0.000 2.560 205 F HA 0.281 4.807 4.527 -0.002 0.000 0.338 205 F C 1.194 177.041 175.800 0.077 0.000 1.201 205 F CA -0.515 57.436 58.000 -0.082 0.000 1.291 205 F CB -0.736 38.227 39.000 -0.062 0.000 1.627 205 F HN 0.248 nan 8.300 nan 0.000 0.588 206 K N -0.161 120.284 120.400 0.075 0.000 2.218 206 K HA -0.237 4.082 4.320 -0.002 0.000 0.205 206 K C 1.662 178.322 176.600 0.099 0.000 1.046 206 K CA 1.517 57.844 56.287 0.066 0.000 0.933 206 K CB -0.014 32.455 32.500 -0.052 0.000 0.728 206 K HN 0.366 nan 8.250 nan 0.000 0.454 207 K N 0.851 121.331 120.400 0.133 0.000 2.356 207 K HA -0.020 4.299 4.320 -0.002 0.000 0.195 207 K C 0.513 177.197 176.600 0.141 0.000 1.037 207 K CA -0.172 56.177 56.287 0.103 0.000 1.014 207 K CB 0.143 32.690 32.500 0.079 0.000 0.815 207 K HN 0.259 nan 8.250 nan 0.000 0.507 208 H N 0.833 120.003 119.070 0.167 0.000 3.016 208 H HA -0.107 4.448 4.556 -0.002 0.000 0.345 208 H C 0.951 176.343 175.328 0.105 0.000 1.066 208 H CA 0.680 56.833 56.048 0.175 0.000 1.390 208 H CB 1.263 31.220 29.762 0.325 0.000 1.344 208 H HN 0.145 nan 8.280 nan 0.000 0.605 209 E N 3.028 122.789 120.200 -0.732 0.000 2.048 209 E HA -0.180 4.169 4.350 -0.002 0.000 0.202 209 E C 1.574 177.992 176.600 -0.304 0.000 1.021 209 E CA 2.079 58.196 56.400 -0.471 0.000 0.825 209 E CB -0.750 28.686 29.700 -0.441 0.000 0.756 209 E HN 0.576 nan 8.360 nan 0.000 0.454 210 C N 0.516 119.678 119.300 -0.231 0.000 2.559 210 C HA 0.497 4.956 4.460 -0.002 0.000 0.300 210 C C 2.093 176.825 174.990 -0.430 0.000 1.288 210 C CA -0.082 58.907 59.018 -0.048 0.000 1.699 210 C CB -1.666 26.309 27.740 0.392 0.000 1.819 210 C HN 0.540 nan 8.230 nan 0.000 0.600 211 A N 1.432 123.985 122.820 -0.445 0.000 2.139 211 A HA -0.179 4.139 4.320 -0.002 0.000 0.221 211 A C 2.242 179.481 177.584 -0.575 0.000 1.159 211 A CA 2.056 53.624 52.037 -0.781 0.000 0.662 211 A CB -0.544 18.370 19.000 -0.142 0.000 0.796 211 A HN 0.745 nan 8.150 nan 0.000 0.463 212 S N -1.010 114.444 115.700 -0.411 0.000 2.465 212 S HA -0.167 4.302 4.470 -0.002 0.000 0.241 212 S C 1.480 175.984 174.600 -0.161 0.000 1.000 212 S CA 1.210 59.261 58.200 -0.248 0.000 0.964 212 S CB -0.991 62.109 63.200 -0.167 0.000 0.763 212 S HN 0.507 nan 8.310 nan 0.000 0.512 213 F N 2.333 122.202 119.950 -0.134 0.000 2.333 213 F HA 0.009 4.535 4.527 -0.002 0.000 0.300 213 F C 2.646 178.513 175.800 0.113 0.000 1.083 213 F CA 0.618 58.655 58.000 0.061 0.000 1.395 213 F CB -0.198 38.898 39.000 0.160 0.000 1.056 213 F HN 0.119 nan 8.300 nan 0.000 0.529 214 R N -0.479 120.127 120.500 0.177 0.000 2.249 214 R HA -0.187 4.151 4.340 -0.002 0.000 0.230 214 R C 1.064 177.431 176.300 0.110 0.000 1.121 214 R CA 0.724 56.910 56.100 0.142 0.000 0.997 214 R CB -1.257 29.079 30.300 0.060 0.000 0.867 214 R HN 0.396 nan 8.270 nan 0.000 0.465 215 Y N 0.447 120.813 120.300 0.109 0.000 2.864 215 Y HA -0.157 4.392 4.550 -0.002 0.000 0.336 215 Y C 1.723 177.669 175.900 0.076 0.000 1.205 215 Y CA 0.613 58.756 58.100 0.071 0.000 1.328 215 Y CB -0.094 38.386 38.460 0.034 0.000 1.048 215 Y HN 0.260 nan 8.280 nan 0.000 0.509 216 G N -2.860 106.076 108.800 0.227 0.000 4.476 216 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.169 216 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.169 216 G C 0.923 175.956 174.900 0.223 0.000 0.802 216 G CA 0.285 45.498 45.100 0.187 0.000 0.782 216 G HN 0.197 nan 8.290 nan 0.000 0.461 217 T N 0.899 115.587 114.554 0.223 0.000 3.100 217 T HA 0.125 4.474 4.350 -0.002 0.000 0.253 217 T C 2.160 176.986 174.700 0.209 0.000 1.118 217 T CA 0.946 63.174 62.100 0.213 0.000 1.058 217 T CB -0.098 68.875 68.868 0.176 0.000 0.953 217 T HN 0.185 nan 8.240 nan 0.000 0.515 218 I N 2.079 122.760 120.570 0.184 0.000 2.315 218 I HA -0.079 4.090 4.170 -0.002 0.000 0.248 218 I C 2.244 178.448 176.117 0.146 0.000 1.117 218 I CA 1.142 62.537 61.300 0.159 0.000 1.404 218 I CB -0.380 37.689 38.000 0.114 0.000 1.071 218 I HN 0.218 nan 8.210 nan 0.000 0.419 219 V N -1.857 118.147 119.914 0.149 0.000 2.982 219 V HA -0.210 3.909 4.120 -0.002 0.000 0.265 219 V C 2.367 178.553 176.094 0.153 0.000 1.122 219 V CA 1.833 64.204 62.300 0.118 0.000 1.143 219 V CB -1.873 29.984 31.823 0.057 0.000 0.726 219 V HN 0.495 nan 8.190 nan 0.000 0.507 220 S N 0.123 115.956 115.700 0.221 0.000 2.406 220 S HA -0.033 4.436 4.470 -0.002 0.000 0.228 220 S C 1.379 175.990 174.600 0.017 0.000 1.020 220 S CA 0.240 58.560 58.200 0.200 0.000 0.965 220 S CB -0.383 62.928 63.200 0.185 0.000 0.798 220 S HN 0.745 nan 8.310 nan 0.000 0.488 221 R N -0.178 120.283 120.500 -0.066 0.000 2.370 221 R HA 0.152 4.491 4.340 -0.002 0.000 0.309 221 R C -0.450 175.757 176.300 -0.154 0.000 1.059 221 R CA 0.301 56.145 56.100 -0.426 0.000 0.981 221 R CB -0.495 29.625 30.300 -0.300 0.000 0.972 221 R HN 0.412 nan 8.270 nan 0.000 0.437 222 F N 0.792 120.552 119.950 -0.316 0.000 2.914 222 F HA -0.338 4.188 4.527 -0.002 0.000 0.304 222 F C 0.655 176.417 175.800 -0.063 0.000 0.712 222 F CA 1.109 59.014 58.000 -0.158 0.000 1.211 222 F CB -1.004 37.918 39.000 -0.129 0.000 1.515 222 F HN 0.586 nan 8.300 nan 0.000 0.350 223 K N 1.721 122.159 120.400 0.062 0.000 2.569 223 K HA -0.070 4.249 4.320 -0.002 0.000 0.280 223 K C 0.605 177.260 176.600 0.092 0.000 0.984 223 K CA 1.150 57.483 56.287 0.076 0.000 1.064 223 K CB 0.132 32.676 32.500 0.074 0.000 0.866 223 K HN 0.282 nan 8.250 nan 0.000 0.492 224 D N 1.728 122.179 120.400 0.085 0.000 2.837 224 D HA -0.173 4.466 4.640 -0.002 0.000 0.230 224 D C -1.135 175.242 176.300 0.130 0.000 1.152 224 D CA 1.045 55.095 54.000 0.083 0.000 0.736 224 D CB -1.462 39.378 40.800 0.066 0.000 1.084 224 D HN 0.514 nan 8.370 nan 0.000 0.429 225 C N -0.190 119.204 119.300 0.156 0.000 3.465 225 C HA 0.709 5.168 4.460 -0.002 0.000 0.193 225 C C 1.753 176.823 174.990 0.133 0.000 1.515 225 C CA -0.327 58.815 59.018 0.205 0.000 1.340 225 C CB 0.001 27.922 27.740 0.303 0.000 1.928 225 C HN 0.497 nan 8.230 nan 0.000 0.510 226 A N 1.187 124.064 122.820 0.095 0.000 1.930 226 A HA 0.243 4.561 4.320 -0.002 0.000 0.215 226 A C 2.276 179.976 177.584 0.193 0.000 1.176 226 A CA 1.633 53.725 52.037 0.092 0.000 0.632 226 A CB -0.405 18.590 19.000 -0.007 0.000 0.819 226 A HN 0.790 nan 8.150 nan 0.000 0.445 227 A N -0.398 122.542 122.820 0.201 0.000 2.024 227 A HA -0.012 4.306 4.320 -0.002 0.000 0.220 227 A C 2.122 179.868 177.584 0.270 0.000 1.164 227 A CA 1.372 53.599 52.037 0.316 0.000 0.643 227 A CB -0.456 18.672 19.000 0.215 0.000 0.806 227 A HN 0.481 nan 8.150 nan 0.000 0.451 228 L N -1.286 120.050 121.223 0.189 0.000 2.049 228 L HA -0.086 4.253 4.340 -0.002 0.000 0.203 228 L C 3.116 180.067 176.870 0.134 0.000 1.074 228 L CA 0.852 55.780 54.840 0.147 0.000 0.749 228 L CB -0.632 41.426 42.059 -0.002 0.000 0.907 228 L HN 0.419 nan 8.230 nan 0.000 0.439 229 A N 0.255 123.098 122.820 0.038 0.000 1.923 229 A HA -0.389 3.930 4.320 -0.002 0.000 0.222 229 A C 2.370 180.035 177.584 0.134 0.000 1.258 229 A CA 3.217 55.260 52.037 0.010 0.000 0.670 229 A CB -1.414 17.593 19.000 0.012 0.000 0.834 229 A HN 0.570 nan 8.150 nan 0.000 0.470 230 T N -3.674 111.042 114.554 0.270 0.000 2.904 230 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 230 T C 1.689 176.653 174.700 0.441 0.000 1.059 230 T CA 1.568 63.864 62.100 0.327 0.000 1.137 230 T CB -0.421 68.654 68.868 0.344 0.000 0.879 230 T HN 0.425 nan 8.240 nan 0.000 0.467 231 F N 2.836 123.036 119.950 0.416 0.000 2.095 231 F HA 0.151 4.676 4.527 -0.002 0.000 0.298 231 F C 2.383 178.310 175.800 0.211 0.000 1.104 231 F CA 1.080 59.336 58.000 0.427 0.000 1.232 231 F CB -1.103 38.081 39.000 0.307 0.000 0.987 231 F HN 0.262 nan 8.300 nan 0.000 0.475 232 G N -1.414 107.321 108.800 -0.107 0.000 2.418 232 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.217 232 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.217 232 G C 1.546 176.392 174.900 -0.090 0.000 1.158 232 G CA 1.057 46.016 45.100 -0.234 0.000 0.771 232 G HN 0.555 nan 8.290 nan 0.000 0.545 233 H N -0.132 118.903 119.070 -0.060 0.000 2.421 233 H HA 0.019 4.573 4.556 -0.002 0.000 0.298 233 H C 2.272 177.559 175.328 -0.069 0.000 1.087 233 H CA 1.329 57.342 56.048 -0.059 0.000 1.330 233 H CB -0.137 29.602 29.762 -0.038 0.000 1.388 233 H HN 0.234 nan 8.280 nan 0.000 0.526 234 L N -0.082 121.100 121.223 -0.068 0.000 2.017 234 L HA -0.152 4.186 4.340 -0.002 0.000 0.208 234 L C 2.347 179.125 176.870 -0.153 0.000 1.073 234 L CA 1.677 56.436 54.840 -0.136 0.000 0.745 234 L CB -1.214 40.849 42.059 0.007 0.000 0.894 234 L HN 0.471 nan 8.230 nan 0.000 0.432 235 C N -0.044 119.201 119.300 -0.092 0.000 2.403 235 C HA -0.162 4.297 4.460 -0.002 0.000 0.277 235 C C 2.721 177.622 174.990 -0.148 0.000 1.248 235 C CA 0.720 59.679 59.018 -0.099 0.000 1.762 235 C CB -1.033 26.616 27.740 -0.152 0.000 2.014 235 C HN 0.470 nan 8.230 nan 0.000 0.486 236 K N 0.431 120.709 120.400 -0.203 0.000 2.103 236 K HA 0.027 4.346 4.320 -0.002 0.000 0.204 236 K C 1.893 178.343 176.600 -0.249 0.000 1.052 236 K CA 1.009 57.172 56.287 -0.206 0.000 0.945 236 K CB -0.397 31.986 32.500 -0.195 0.000 0.722 236 K HN 0.428 nan 8.250 nan 0.000 0.443 237 I N 1.404 121.758 120.570 -0.361 0.000 2.133 237 I HA -0.217 3.952 4.170 -0.002 0.000 0.238 237 I C 2.543 178.509 176.117 -0.251 0.000 1.074 237 I CA 1.894 62.996 61.300 -0.330 0.000 1.342 237 I CB -1.676 36.082 38.000 -0.403 0.000 1.053 237 I HN 0.243 nan 8.210 nan 0.000 0.404 238 T N -0.907 113.494 114.554 -0.256 0.000 2.833 238 T HA -0.033 4.316 4.350 -0.002 0.000 0.269 238 T C 1.597 176.205 174.700 -0.152 0.000 1.054 238 T CA 1.032 62.990 62.100 -0.237 0.000 1.135 238 T CB -0.707 68.025 68.868 -0.227 0.000 0.869 238 T HN 0.571 nan 8.240 nan 0.000 0.466 239 G N 1.572 110.300 108.800 -0.119 0.000 2.246 239 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.273 239 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.273 239 G C -0.147 174.729 174.900 -0.040 0.000 1.055 239 G CA 0.346 45.399 45.100 -0.078 0.000 0.851 239 G HN 0.636 nan 8.290 nan 0.000 0.500 240 M N 0.924 120.513 119.600 -0.018 0.000 2.311 240 M HA 0.440 4.919 4.480 -0.002 0.000 0.325 240 M C 0.890 177.224 176.300 0.057 0.000 1.061 240 M CA -0.589 54.735 55.300 0.040 0.000 0.957 240 M CB 2.039 34.695 32.600 0.093 0.000 1.646 240 M HN 0.447 nan 8.290 nan 0.000 0.434 241 S N 1.374 117.112 115.700 0.064 0.000 2.593 241 S HA -0.078 4.390 4.470 -0.002 0.000 0.300 241 S C 1.309 175.971 174.600 0.104 0.000 1.267 241 S CA 0.726 58.965 58.200 0.065 0.000 1.065 241 S CB 0.668 63.909 63.200 0.068 0.000 0.807 241 S HN 0.913 nan 8.310 nan 0.000 0.499 242 T N 3.045 117.648 114.554 0.081 0.000 2.685 242 T HA -0.214 4.134 4.350 -0.002 0.000 0.268 242 T C 1.736 176.587 174.700 0.251 0.000 1.034 242 T CA 2.169 64.353 62.100 0.140 0.000 1.149 242 T CB -0.639 68.266 68.868 0.062 0.000 0.860 242 T HN 0.896 nan 8.240 nan 0.000 0.449 243 E N 1.060 121.367 120.200 0.179 0.000 2.051 243 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 243 E C 1.941 178.644 176.600 0.172 0.000 0.991 243 E CA 1.508 58.007 56.400 0.164 0.000 0.799 243 E CB -0.824 28.943 29.700 0.111 0.000 0.748 243 E HN 0.541 nan 8.360 nan 0.000 0.449 244 D N 1.457 121.959 120.400 0.170 0.000 2.133 244 D HA -0.147 4.491 4.640 -0.002 0.000 0.192 244 D C 2.285 178.750 176.300 0.275 0.000 1.001 244 D CA 1.553 55.675 54.000 0.204 0.000 0.844 244 D CB -0.413 40.507 40.800 0.200 0.000 0.944 244 D HN 0.087 nan 8.370 nan 0.000 0.447 245 V N 1.163 121.259 119.914 0.303 0.000 2.255 245 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 245 V C 2.525 178.840 176.094 0.368 0.000 1.051 245 V CA 2.233 64.762 62.300 0.383 0.000 1.018 245 V CB -1.111 31.003 31.823 0.485 0.000 0.641 245 V HN 0.243 nan 8.190 nan 0.000 0.445 246 T N 0.362 115.107 114.554 0.319 0.000 2.760 246 T HA -0.258 4.090 4.350 -0.002 0.000 0.269 246 T C 1.909 176.666 174.700 0.094 0.000 1.047 246 T CA 2.192 64.404 62.100 0.187 0.000 1.139 246 T CB -0.623 68.326 68.868 0.134 0.000 0.855 246 T HN 0.807 nan 8.240 nan 0.000 0.471 247 T N -2.037 112.572 114.554 0.092 0.000 2.985 247 T HA -0.070 4.278 4.350 -0.002 0.000 0.266 247 T C 1.479 176.110 174.700 -0.115 0.000 1.076 247 T CA 0.304 62.392 62.100 -0.021 0.000 1.135 247 T CB -0.638 68.208 68.868 -0.036 0.000 0.890 247 T HN 0.539 nan 8.240 nan 0.000 0.480 248 W N 1.487 122.702 121.300 -0.142 0.000 3.077 248 W HA 0.448 5.107 4.660 -0.002 0.000 0.245 248 W C 0.171 176.565 176.519 -0.208 0.000 1.316 248 W CA -0.911 56.257 57.345 -0.294 0.000 1.537 248 W CB -0.364 28.559 29.460 -0.895 0.000 1.131 248 W HN 0.214 nan 8.180 nan 0.000 0.695 249 I N 1.506 122.016 120.570 -0.100 0.000 2.618 249 I HA -0.105 4.064 4.170 -0.002 0.000 0.284 249 I C 0.888 176.820 176.117 -0.309 0.000 1.146 249 I CA 0.692 61.717 61.300 -0.458 0.000 1.425 249 I CB 0.653 38.422 38.000 -0.384 0.000 1.383 249 I HN -0.094 nan 8.210 nan 0.000 0.562 250 L N 5.398 126.412 121.223 -0.348 0.000 3.086 250 L HA 0.249 4.588 4.340 -0.002 0.000 0.274 250 L C -0.488 176.291 176.870 -0.151 0.000 1.184 250 L CA -0.099 54.635 54.840 -0.177 0.000 1.002 250 L CB 0.037 42.058 42.059 -0.063 0.000 1.383 250 L HN 0.565 nan 8.230 nan 0.000 0.582 251 N N 0.030 118.597 118.700 -0.221 0.000 2.392 251 N HA 0.300 5.039 4.740 -0.002 0.000 0.283 251 N C 0.651 176.084 175.510 -0.127 0.000 1.003 251 N CA -0.750 52.214 53.050 -0.144 0.000 0.892 251 N CB 1.280 39.686 38.487 -0.135 0.000 1.193 251 N HN -0.155 nan 8.380 nan 0.000 0.487 252 R N 1.071 121.521 120.500 -0.082 0.000 2.134 252 R HA -0.247 4.092 4.340 -0.002 0.000 0.248 252 R C 1.213 177.478 176.300 -0.059 0.000 1.143 252 R CA 1.636 57.698 56.100 -0.063 0.000 0.957 252 R CB -0.268 30.006 30.300 -0.043 0.000 0.867 252 R HN 0.637 nan 8.270 nan 0.000 0.441 253 E N 0.611 120.778 120.200 -0.057 0.000 2.153 253 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 253 E C 1.862 178.445 176.600 -0.028 0.000 0.988 253 E CA 0.923 57.298 56.400 -0.040 0.000 0.811 253 E CB -0.013 29.660 29.700 -0.044 0.000 0.746 253 E HN 0.136 nan 8.360 nan 0.000 0.466 254 V N 0.369 120.247 119.914 -0.060 0.000 2.871 254 V HA -0.057 4.061 4.120 -0.002 0.000 0.256 254 V C 2.176 178.245 176.094 -0.042 0.000 1.082 254 V CA 1.277 63.556 62.300 -0.036 0.000 1.105 254 V CB -0.553 31.142 31.823 -0.212 0.000 0.713 254 V HN 0.384 nan 8.190 nan 0.000 0.473 255 A N 0.040 122.809 122.820 -0.084 0.000 1.854 255 A HA -0.178 4.141 4.320 -0.002 0.000 0.214 255 A C 2.022 179.579 177.584 -0.046 0.000 1.192 255 A CA 1.543 53.536 52.037 -0.074 0.000 0.611 255 A CB -0.663 18.290 19.000 -0.079 0.000 0.832 255 A HN 0.445 nan 8.150 nan 0.000 0.442 256 D N -0.082 120.297 120.400 -0.034 0.000 2.218 256 D HA -0.203 4.436 4.640 -0.002 0.000 0.194 256 D C 1.826 178.117 176.300 -0.015 0.000 1.007 256 D CA 1.858 55.846 54.000 -0.019 0.000 0.879 256 D CB -0.240 40.552 40.800 -0.014 0.000 0.918 256 D HN 0.702 nan 8.370 nan 0.000 0.449 257 E N -0.890 119.303 120.200 -0.012 0.000 2.140 257 E HA -0.049 4.300 4.350 -0.002 0.000 0.191 257 E C 1.915 178.462 176.600 -0.088 0.000 0.973 257 E CA 0.089 56.479 56.400 -0.016 0.000 0.829 257 E CB -0.006 29.720 29.700 0.044 0.000 0.781 257 E HN 0.083 nan 8.360 nan 0.000 0.466 258 M N 0.989 120.521 119.600 -0.114 0.000 2.117 258 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 258 M C 1.990 178.211 176.300 -0.132 0.000 1.065 258 M CA 1.390 56.558 55.300 -0.220 0.000 1.114 258 M CB -0.220 32.278 32.600 -0.170 0.000 1.361 258 M HN -0.070 nan 8.290 nan 0.000 0.408 259 V N 0.190 120.067 119.914 -0.062 0.000 2.295 259 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 259 V C 2.480 178.592 176.094 0.029 0.000 1.049 259 V CA 2.253 64.543 62.300 -0.017 0.000 1.024 259 V CB -0.965 30.851 31.823 -0.011 0.000 0.648 259 V HN 0.647 nan 8.190 nan 0.000 0.447 260 Q N -0.553 119.270 119.800 0.038 0.000 2.112 260 Q HA -0.260 4.078 4.340 -0.002 0.000 0.206 260 Q C 2.235 178.338 176.000 0.172 0.000 0.987 260 Q CA 2.176 58.043 55.803 0.107 0.000 0.858 260 Q CB -0.135 28.630 28.738 0.045 0.000 0.905 260 Q HN 0.599 nan 8.270 nan 0.000 0.420 261 M N -0.868 118.797 119.600 0.108 0.000 2.229 261 M HA -0.108 4.371 4.480 -0.002 0.000 0.264 261 M C 1.606 178.097 176.300 0.318 0.000 1.063 261 M CA 0.844 56.303 55.300 0.265 0.000 1.114 261 M CB 0.062 32.715 32.600 0.089 0.000 1.387 261 M HN 0.247 nan 8.290 nan 0.000 0.420 262 M N 0.035 119.727 119.600 0.152 0.000 2.428 262 M HA 0.213 4.692 4.480 -0.002 0.000 0.239 262 M C 0.226 176.594 176.300 0.114 0.000 1.121 262 M CA -0.113 55.262 55.300 0.125 0.000 1.019 262 M CB -0.762 31.865 32.600 0.046 0.000 1.485 262 M HN 0.188 nan 8.290 nan 0.000 0.484 263 L N 4.539 125.828 121.223 0.109 0.000 2.667 263 L HA 0.012 4.351 4.340 -0.002 0.000 0.278 263 L C -1.770 175.114 176.870 0.023 0.000 1.217 263 L CA -0.386 54.453 54.840 -0.002 0.000 0.935 263 L CB 0.065 42.011 42.059 -0.188 0.000 1.193 263 L HN 0.017 nan 8.230 nan 0.000 0.493 264 P HA 0.241 nan 4.420 nan 0.000 0.279 264 P C 0.313 177.624 177.300 0.018 0.000 1.282 264 P CA 0.303 63.418 63.100 0.025 0.000 0.788 264 P CB 0.631 32.336 31.700 0.009 0.000 1.139 265 G N -0.067 108.743 108.800 0.017 0.000 2.160 265 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.244 265 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.244 265 G C 0.587 175.516 174.900 0.049 0.000 1.022 265 G CA -0.034 45.064 45.100 -0.003 0.000 0.741 265 G HN 0.505 nan 8.290 nan 0.000 0.508 266 Q N -0.407 119.463 119.800 0.115 0.000 2.217 266 Q HA 0.232 4.570 4.340 -0.002 0.000 0.217 266 Q C 1.212 177.323 176.000 0.185 0.000 0.844 266 Q CA 0.732 56.719 55.803 0.307 0.000 0.957 266 Q CB 0.207 29.220 28.738 0.459 0.000 1.127 266 Q HN 0.864 nan 8.270 nan 0.000 0.503 267 E N 0.483 120.663 120.200 -0.032 0.000 3.286 267 E HA -0.227 4.122 4.350 -0.002 0.000 0.292 267 E C 1.111 177.745 176.600 0.056 0.000 0.928 267 E CA 0.717 57.073 56.400 -0.073 0.000 0.982 267 E CB -1.839 27.704 29.700 -0.262 0.000 1.500 267 E HN 0.424 nan 8.360 nan 0.000 0.441 268 I N 0.236 120.864 120.570 0.097 0.000 2.530 268 I HA -0.217 3.952 4.170 -0.002 0.000 0.257 268 I C 1.601 177.790 176.117 0.120 0.000 1.179 268 I CA 2.568 63.934 61.300 0.110 0.000 1.440 268 I CB -0.513 37.505 38.000 0.030 0.000 1.087 268 I HN 0.119 nan 8.210 nan 0.000 0.440 269 D N 0.654 121.099 120.400 0.075 0.000 2.355 269 D HA -0.058 4.581 4.640 -0.002 0.000 0.206 269 D C 1.086 177.417 176.300 0.052 0.000 1.010 269 D CA -0.170 53.866 54.000 0.060 0.000 0.875 269 D CB -0.303 40.518 40.800 0.035 0.000 0.966 269 D HN 0.232 nan 8.370 nan 0.000 0.512 270 K N 1.419 121.842 120.400 0.039 0.000 2.550 270 K HA 0.025 4.344 4.320 -0.002 0.000 0.280 270 K C 1.107 177.734 176.600 0.045 0.000 0.987 270 K CA 0.405 56.705 56.287 0.022 0.000 1.048 270 K CB 1.158 33.662 32.500 0.006 0.000 0.879 270 K HN 0.044 nan 8.250 nan 0.000 0.491 271 A N 4.964 127.792 122.820 0.013 0.000 1.849 271 A HA -0.172 4.146 4.320 -0.002 0.000 0.216 271 A C 0.323 177.944 177.584 0.063 0.000 1.225 271 A CA 1.682 53.728 52.037 0.015 0.000 0.653 271 A CB -0.218 18.738 19.000 -0.075 0.000 0.844 271 A HN 0.797 nan 8.150 nan 0.000 0.453 272 D N -0.263 120.114 120.400 -0.039 0.000 2.472 272 D HA 0.512 5.151 4.640 -0.002 0.000 0.234 272 D C -0.864 175.524 176.300 0.148 0.000 1.088 272 D CA 0.281 54.274 54.000 -0.012 0.000 0.882 272 D CB 1.143 41.677 40.800 -0.443 0.000 1.037 272 D HN 0.199 nan 8.370 nan 0.000 0.520 273 S N 1.438 117.257 115.700 0.198 0.000 2.627 273 S HA 0.302 4.771 4.470 -0.002 0.000 0.283 273 S C 0.484 175.254 174.600 0.283 0.000 1.127 273 S CA -0.534 57.819 58.200 0.255 0.000 0.863 273 S CB 0.955 64.283 63.200 0.213 0.000 1.121 273 S HN 0.304 nan 8.310 nan 0.000 0.479 274 Y N 1.775 122.305 120.300 0.383 0.000 2.200 274 Y HA -0.114 4.435 4.550 -0.002 0.000 0.290 274 Y C 2.647 178.739 175.900 0.321 0.000 1.137 274 Y CA 1.803 60.128 58.100 0.375 0.000 1.163 274 Y CB -0.127 38.474 38.460 0.236 0.000 0.988 274 Y HN 0.652 nan 8.280 nan 0.000 0.518 275 M N 1.040 120.925 119.600 0.474 0.000 2.270 275 M HA -0.259 4.220 4.480 -0.002 0.000 0.254 275 M C -1.045 175.243 176.300 -0.021 0.000 1.072 275 M CA 2.387 57.857 55.300 0.283 0.000 1.077 275 M CB -1.846 30.958 32.600 0.341 0.000 1.288 275 M HN 0.044 nan 8.290 nan 0.000 0.424 276 P HA -0.158 nan 4.420 nan 0.000 0.218 276 P C 0.183 177.026 177.300 -0.761 0.000 1.146 276 P CA 1.525 63.962 63.100 -1.104 0.000 0.813 276 P CB -0.383 30.281 31.700 -1.726 0.000 0.778 277 Y N -1.271 118.926 120.300 -0.172 0.000 2.683 277 Y HA 0.198 4.746 4.550 -0.002 0.000 0.297 277 Y C 1.881 177.758 175.900 -0.038 0.000 1.147 277 Y CA -0.645 57.364 58.100 -0.152 0.000 1.274 277 Y CB -1.058 37.243 38.460 -0.264 0.000 1.143 277 Y HN -0.092 nan 8.280 nan 0.000 0.527 278 L N -1.911 119.369 121.223 0.096 0.000 1.970 278 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 278 L C 1.938 178.836 176.870 0.047 0.000 1.071 278 L CA 1.630 56.524 54.840 0.091 0.000 0.751 278 L CB -0.614 41.504 42.059 0.099 0.000 0.889 278 L HN 0.109 nan 8.230 nan 0.000 0.432 279 I N 0.801 121.395 120.570 0.040 0.000 2.163 279 I HA -0.270 3.899 4.170 -0.002 0.000 0.243 279 I C 2.346 178.481 176.117 0.029 0.000 1.085 279 I CA 1.873 63.194 61.300 0.034 0.000 1.347 279 I CB -1.124 36.906 38.000 0.050 0.000 1.044 279 I HN 0.451 nan 8.210 nan 0.000 0.408 280 D N 0.173 120.579 120.400 0.011 0.000 2.123 280 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 280 D C 2.026 178.306 176.300 -0.033 0.000 0.976 280 D CA 0.960 54.938 54.000 -0.036 0.000 0.831 280 D CB -0.187 40.546 40.800 -0.111 0.000 0.974 280 D HN 0.153 nan 8.370 nan 0.000 0.469 281 F N 0.435 120.360 119.950 -0.041 0.000 2.546 281 F HA 0.124 4.650 4.527 -0.002 0.000 0.298 281 F C 1.929 177.606 175.800 -0.205 0.000 1.120 281 F CA 0.876 58.804 58.000 -0.121 0.000 1.456 281 F CB -0.451 38.483 39.000 -0.110 0.000 1.088 281 F HN 0.050 nan 8.300 nan 0.000 0.572 282 G N 0.174 108.978 108.800 0.006 0.000 2.160 282 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.244 282 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.244 282 G C 1.020 175.785 174.900 -0.225 0.000 1.022 282 G CA 0.427 45.483 45.100 -0.073 0.000 0.741 282 G HN 0.424 nan 8.290 nan 0.000 0.508 283 L N -0.490 120.529 121.223 -0.340 0.000 2.313 283 L HA 0.335 4.674 4.340 -0.002 0.000 0.214 283 L C 1.393 178.156 176.870 -0.179 0.000 1.119 283 L CA 1.238 55.721 54.840 -0.596 0.000 0.809 283 L CB 0.058 41.759 42.059 -0.597 0.000 0.933 283 L HN 0.395 nan 8.230 nan 0.000 0.449 284 S N -1.039 114.610 115.700 -0.085 0.000 2.536 284 S HA 0.365 4.834 4.470 -0.002 0.000 0.271 284 S C 0.385 174.974 174.600 -0.018 0.000 1.134 284 S CA -0.455 57.728 58.200 -0.030 0.000 0.897 284 S CB 1.801 64.985 63.200 -0.026 0.000 1.094 284 S HN 0.140 nan 8.310 nan 0.000 0.473 285 S N 2.329 118.023 115.700 -0.011 0.000 2.554 285 S HA 0.393 4.862 4.470 -0.002 0.000 0.226 285 S C -0.014 174.580 174.600 -0.010 0.000 0.980 285 S CA -0.369 57.831 58.200 -0.001 0.000 0.939 285 S CB -0.118 63.087 63.200 0.008 0.000 0.832 285 S HN 0.525 nan 8.310 nan 0.000 0.486 286 K N 1.794 122.175 120.400 -0.032 0.000 2.695 286 K HA 0.387 4.705 4.320 -0.002 0.000 0.255 286 K C -1.006 175.534 176.600 -0.100 0.000 1.016 286 K CA -0.070 56.184 56.287 -0.055 0.000 0.928 286 K CB 1.682 34.145 32.500 -0.061 0.000 1.235 286 K HN 0.003 nan 8.250 nan 0.000 0.467 287 S N 4.975 120.627 115.700 -0.081 0.000 2.528 287 S HA 0.309 4.777 4.470 -0.002 0.000 0.277 287 S C -1.525 172.921 174.600 -0.256 0.000 1.297 287 S CA -1.297 56.836 58.200 -0.111 0.000 1.052 287 S CB 0.641 63.851 63.200 0.016 0.000 0.917 287 S HN 0.587 nan 8.310 nan 0.000 0.492 288 P HA 0.066 nan 4.420 nan 0.000 0.245 288 P C -0.327 176.565 177.300 -0.680 0.000 1.212 288 P CA 0.574 63.210 63.100 -0.774 0.000 0.774 288 P CB -0.146 30.721 31.700 -1.388 0.000 0.999 289 Y N -0.558 119.716 120.300 -0.042 0.000 2.557 289 Y HA 0.175 4.724 4.550 -0.002 0.000 0.247 289 Y C 1.463 177.373 175.900 0.018 0.000 1.164 289 Y CA -0.739 57.368 58.100 0.011 0.000 1.218 289 Y CB -0.592 37.911 38.460 0.073 0.000 1.210 289 Y HN -0.092 nan 8.280 nan 0.000 0.529 290 S N -0.447 115.296 115.700 0.071 0.000 2.576 290 S HA -0.005 4.464 4.470 -0.002 0.000 0.272 290 S C 1.564 176.181 174.600 0.028 0.000 1.352 290 S CA 0.093 58.318 58.200 0.042 0.000 1.021 290 S CB 1.462 64.664 63.200 0.004 0.000 0.887 290 S HN 0.344 nan 8.310 nan 0.000 0.542 291 S N 0.415 116.094 115.700 -0.035 0.000 2.527 291 S HA -0.067 4.402 4.470 -0.002 0.000 0.222 291 S C 1.493 176.073 174.600 -0.032 0.000 0.985 291 S CA 0.431 58.569 58.200 -0.103 0.000 0.921 291 S CB -0.835 62.059 63.200 -0.511 0.000 0.772 291 S HN 1.128 nan 8.310 nan 0.000 0.529 292 V N -1.464 118.440 119.914 -0.018 0.000 3.052 292 V HA 0.412 4.531 4.120 -0.002 0.000 0.254 292 V C 1.818 177.919 176.094 0.013 0.000 1.100 292 V CA 0.885 63.189 62.300 0.006 0.000 1.112 292 V CB -0.484 31.341 31.823 0.003 0.000 0.738 292 V HN 0.183 nan 8.190 nan 0.000 0.469 293 K N 1.412 121.815 120.400 0.004 0.000 2.372 293 K HA 0.292 4.611 4.320 -0.002 0.000 0.200 293 K C 0.024 176.635 176.600 0.018 0.000 1.022 293 K CA 0.083 56.366 56.287 -0.006 0.000 1.125 293 K CB 0.022 32.494 32.500 -0.047 0.000 0.855 293 K HN 0.593 nan 8.250 nan 0.000 0.524 294 N N 0.855 119.593 118.700 0.062 0.000 2.664 294 N HA 0.105 4.844 4.740 -0.002 0.000 0.287 294 N C -2.324 173.311 175.510 0.208 0.000 1.869 294 N CA -0.859 52.268 53.050 0.129 0.000 0.832 294 N CB 1.543 40.117 38.487 0.146 0.000 1.293 294 N HN -0.026 nan 8.380 nan 0.000 0.498 295 P HA -0.078 nan 4.420 nan 0.000 0.217 295 P C 1.358 178.782 177.300 0.207 0.000 1.151 295 P CA 0.964 64.167 63.100 0.172 0.000 0.828 295 P CB 0.468 32.215 31.700 0.078 0.000 0.788 296 A N -0.649 122.254 122.820 0.139 0.000 1.933 296 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 296 A C 2.156 179.907 177.584 0.279 0.000 1.175 296 A CA 1.345 53.453 52.037 0.119 0.000 0.628 296 A CB -1.783 17.243 19.000 0.044 0.000 0.814 296 A HN 0.162 nan 8.150 nan 0.000 0.444 297 F N -0.535 119.539 119.950 0.206 0.000 2.149 297 F HA -0.057 4.469 4.527 -0.002 0.000 0.294 297 F C 2.245 178.276 175.800 0.386 0.000 1.095 297 F CA 2.044 60.227 58.000 0.305 0.000 1.276 297 F CB -0.440 38.699 39.000 0.231 0.000 1.023 297 F HN 0.427 nan 8.300 nan 0.000 0.480 298 H N -0.637 118.686 119.070 0.421 0.000 2.353 298 H HA -0.257 4.298 4.556 -0.002 0.000 0.298 298 H C 2.044 177.461 175.328 0.148 0.000 1.103 298 H CA 2.424 58.640 56.048 0.280 0.000 1.293 298 H CB -0.717 29.192 29.762 0.245 0.000 1.372 298 H HN 0.372 nan 8.280 nan 0.000 0.501 299 F N -0.642 119.354 119.950 0.076 0.000 2.051 299 F HA -0.196 4.330 4.527 -0.002 0.000 0.296 299 F C 2.255 178.042 175.800 -0.021 0.000 1.122 299 F CA 1.947 59.938 58.000 -0.014 0.000 1.201 299 F CB -0.838 38.157 39.000 -0.009 0.000 0.978 299 F HN 0.355 nan 8.300 nan 0.000 0.472 300 W N 1.170 122.556 121.300 0.142 0.000 2.338 300 W HA -0.073 4.586 4.660 -0.002 0.000 0.304 300 W C 2.304 178.741 176.519 -0.136 0.000 1.212 300 W CA 2.328 59.701 57.345 0.046 0.000 1.264 300 W CB -1.052 28.399 29.460 -0.016 0.000 1.142 300 W HN 0.076 nan 8.180 nan 0.000 0.512 301 G N -0.394 108.122 108.800 -0.473 0.000 2.394 301 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.215 301 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.215 301 G C 1.395 176.023 174.900 -0.454 0.000 1.165 301 G CA 0.945 45.638 45.100 -0.678 0.000 0.784 301 G HN 0.219 nan 8.290 nan 0.000 0.535 302 Q N -0.183 119.385 119.800 -0.387 0.000 2.084 302 Q HA -0.015 4.324 4.340 -0.002 0.000 0.202 302 Q C 2.556 178.371 176.000 -0.309 0.000 0.978 302 Q CA 0.702 56.299 55.803 -0.343 0.000 0.844 302 Q CB -0.758 27.713 28.738 -0.446 0.000 0.898 302 Q HN 0.440 nan 8.270 nan 0.000 0.426 303 L N 0.467 121.475 121.223 -0.358 0.000 2.027 303 L HA -0.103 4.236 4.340 -0.002 0.000 0.206 303 L C 2.041 178.789 176.870 -0.203 0.000 1.074 303 L CA 1.942 56.643 54.840 -0.232 0.000 0.745 303 L CB -1.083 40.874 42.059 -0.171 0.000 0.898 303 L HN 0.145 nan 8.230 nan 0.000 0.433 304 T N -0.045 114.297 114.554 -0.353 0.000 2.684 304 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 304 T C 1.878 176.356 174.700 -0.370 0.000 1.036 304 T CA 1.524 63.361 62.100 -0.438 0.000 1.148 304 T CB -0.508 67.911 68.868 -0.749 0.000 0.863 304 T HN 0.521 nan 8.240 nan 0.000 0.436 305 A N 1.162 123.788 122.820 -0.323 0.000 1.873 305 A HA 0.015 4.333 4.320 -0.002 0.000 0.215 305 A C 2.250 179.748 177.584 -0.144 0.000 1.186 305 A CA 1.348 53.253 52.037 -0.220 0.000 0.616 305 A CB -0.848 18.096 19.000 -0.092 0.000 0.823 305 A HN 0.417 nan 8.150 nan 0.000 0.442 306 L N -0.725 120.423 121.223 -0.125 0.000 2.012 306 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 306 L C 2.067 178.892 176.870 -0.075 0.000 1.073 306 L CA 1.773 56.564 54.840 -0.082 0.000 0.748 306 L CB -0.580 41.437 42.059 -0.070 0.000 0.891 306 L HN 0.248 nan 8.230 nan 0.000 0.431 307 L N -0.753 120.425 121.223 -0.075 0.000 2.265 307 L HA -0.127 4.211 4.340 -0.002 0.000 0.215 307 L C 1.731 178.565 176.870 -0.061 0.000 1.117 307 L CA 1.167 55.972 54.840 -0.058 0.000 0.782 307 L CB -0.981 41.060 42.059 -0.030 0.000 0.914 307 L HN 0.267 nan 8.230 nan 0.000 0.441 308 L N -0.915 120.237 121.223 -0.117 0.000 2.688 308 L HA 0.148 4.487 4.340 -0.002 0.000 0.234 308 L C 0.954 177.758 176.870 -0.110 0.000 1.192 308 L CA 0.308 55.070 54.840 -0.129 0.000 0.984 308 L CB -0.976 40.939 42.059 -0.240 0.000 1.232 308 L HN 0.254 nan 8.230 nan 0.000 0.465 309 R N -1.413 119.031 120.500 -0.093 0.000 3.762 309 R HA -0.160 4.179 4.340 -0.002 0.000 0.328 309 R C 0.510 176.774 176.300 -0.059 0.000 1.164 309 R CA 0.788 56.841 56.100 -0.078 0.000 0.861 309 R CB -1.952 28.303 30.300 -0.075 0.000 1.408 309 R HN 0.335 nan 8.270 nan 0.000 0.502 310 S N -1.258 114.412 115.700 -0.050 0.000 2.562 310 S HA 0.144 4.613 4.470 -0.002 0.000 0.281 310 S C 1.479 176.080 174.600 0.002 0.000 1.333 310 S CA 0.493 58.699 58.200 0.009 0.000 1.052 310 S CB 1.533 64.780 63.200 0.078 0.000 0.884 310 S HN 0.315 nan 8.310 nan 0.000 0.506 311 T N 4.140 118.705 114.554 0.018 0.000 2.894 311 T HA 0.067 4.416 4.350 -0.002 0.000 0.258 311 T C 1.768 176.450 174.700 -0.030 0.000 1.043 311 T CA 0.856 62.951 62.100 -0.009 0.000 1.141 311 T CB -0.124 68.742 68.868 -0.004 0.000 0.873 311 T HN 0.735 nan 8.240 nan 0.000 0.449 312 R N 0.934 121.401 120.500 -0.055 0.000 2.073 312 R HA 0.284 4.623 4.340 -0.002 0.000 0.229 312 R C 2.919 179.153 176.300 -0.110 0.000 1.120 312 R CA 1.079 57.110 56.100 -0.115 0.000 0.967 312 R CB -0.622 29.526 30.300 -0.253 0.000 0.862 312 R HN 0.388 nan 8.270 nan 0.000 0.436 313 A N 2.699 125.456 122.820 -0.104 0.000 1.915 313 A HA -0.310 4.009 4.320 -0.002 0.000 0.220 313 A C 2.143 179.674 177.584 -0.089 0.000 1.198 313 A CA 2.208 54.179 52.037 -0.110 0.000 0.647 313 A CB -0.745 18.200 19.000 -0.091 0.000 0.825 313 A HN 0.482 nan 8.150 nan 0.000 0.456 314 R N -0.907 119.557 120.500 -0.060 0.000 2.154 314 R HA -0.174 4.164 4.340 -0.002 0.000 0.248 314 R C 0.827 177.109 176.300 -0.032 0.000 1.155 314 R CA 1.840 57.915 56.100 -0.041 0.000 0.979 314 R CB -0.649 29.633 30.300 -0.030 0.000 0.869 314 R HN 0.442 nan 8.270 nan 0.000 0.452 315 N N 0.514 119.195 118.700 -0.032 0.000 2.230 315 N HA 0.186 4.924 4.740 -0.002 0.000 0.202 315 N C -0.434 175.079 175.510 0.005 0.000 1.119 315 N CA 0.480 53.523 53.050 -0.012 0.000 0.851 315 N CB 1.057 39.537 38.487 -0.011 0.000 0.990 315 N HN 0.331 nan 8.380 nan 0.000 0.497 316 A N 1.783 124.600 122.820 -0.005 0.000 2.440 316 A HA 0.232 4.551 4.320 -0.002 0.000 0.251 316 A C 0.800 178.429 177.584 0.075 0.000 1.089 316 A CA -0.528 51.540 52.037 0.051 0.000 0.779 316 A CB 0.381 19.375 19.000 -0.009 0.000 1.022 316 A HN 0.220 nan 8.150 nan 0.000 0.492 317 R N 3.257 123.843 120.500 0.144 0.000 2.442 317 R HA 0.083 4.421 4.340 -0.002 0.000 0.291 317 R C -0.299 176.107 176.300 0.177 0.000 1.069 317 R CA -0.057 56.122 56.100 0.133 0.000 1.022 317 R CB 0.414 30.782 30.300 0.113 0.000 0.976 317 R HN 0.797 nan 8.270 nan 0.000 0.443 318 Q N 4.945 124.836 119.800 0.152 0.000 2.323 318 Q HA 0.231 4.570 4.340 -0.002 0.000 0.257 318 Q C -2.079 174.090 176.000 0.281 0.000 1.022 318 Q CA -1.866 54.067 55.803 0.217 0.000 0.919 318 Q CB 0.825 29.679 28.738 0.193 0.000 1.220 318 Q HN 0.423 nan 8.270 nan 0.000 0.427 319 P HA 0.064 nan 4.420 nan 0.000 0.271 319 P C -1.091 176.342 177.300 0.221 0.000 1.216 319 P CA -0.075 63.169 63.100 0.241 0.000 0.771 319 P CB 0.629 32.473 31.700 0.240 0.000 0.864 320 D N 1.520 122.018 120.400 0.163 0.000 2.344 320 D HA 0.124 4.763 4.640 -0.002 0.000 0.244 320 D C -0.141 176.214 176.300 0.092 0.000 1.134 320 D CA 0.465 54.565 54.000 0.167 0.000 0.930 320 D CB -0.118 40.752 40.800 0.116 0.000 1.175 320 D HN 0.350 nan 8.370 nan 0.000 0.437 321 D N -0.061 120.408 120.400 0.115 0.000 2.828 321 D HA -0.143 4.496 4.640 -0.002 0.000 0.241 321 D C -0.310 175.929 176.300 -0.102 0.000 1.142 321 D CA 0.668 54.689 54.000 0.035 0.000 0.755 321 D CB -1.197 39.619 40.800 0.027 0.000 1.014 321 D HN 0.420 nan 8.370 nan 0.000 0.420 322 I N -4.315 116.069 120.570 -0.311 0.000 3.467 322 I HA 0.457 4.625 4.170 -0.002 0.000 0.314 322 I C 0.035 175.817 176.117 -0.558 0.000 1.177 322 I CA -1.107 59.896 61.300 -0.496 0.000 0.943 322 I CB 1.612 39.241 38.000 -0.618 0.000 1.338 322 I HN -0.346 nan 8.210 nan 0.000 0.482 323 E N 1.241 121.170 120.200 -0.452 0.000 1.972 323 E HA 0.133 4.481 4.350 -0.002 0.000 0.292 323 E C -0.132 176.258 176.600 -0.350 0.000 1.193 323 E CA 0.019 56.250 56.400 -0.281 0.000 1.228 323 E CB -0.099 29.503 29.700 -0.163 0.000 1.167 323 E HN 0.549 nan 8.360 nan 0.000 0.479 324 Y N 0.594 120.753 120.300 -0.236 0.000 2.070 324 Y HA -0.184 4.365 4.550 -0.002 0.000 0.279 324 Y C 2.046 177.903 175.900 -0.071 0.000 1.134 324 Y CA 1.316 59.229 58.100 -0.311 0.000 1.113 324 Y CB -0.264 38.079 38.460 -0.195 0.000 0.981 324 Y HN 0.143 nan 8.280 nan 0.000 0.487 325 T N -1.672 112.998 114.554 0.194 0.000 4.475 325 T HA 0.303 4.651 4.350 -0.002 0.000 0.254 325 T C 0.508 175.289 174.700 0.134 0.000 1.160 325 T CA 0.464 62.671 62.100 0.178 0.000 1.091 325 T CB 0.377 69.333 68.868 0.147 0.000 1.377 325 T HN 0.323 nan 8.240 nan 0.000 1.057 326 S N 0.568 116.349 115.700 0.135 0.000 6.009 326 S HA 0.009 4.478 4.470 -0.002 0.000 0.104 326 S C 1.130 175.806 174.600 0.126 0.000 1.171 326 S CA -0.073 58.193 58.200 0.110 0.000 1.364 326 S CB -0.836 62.392 63.200 0.045 0.000 1.747 326 S HN 0.432 nan 8.310 nan 0.000 0.498 327 L N 2.142 123.401 121.223 0.061 0.000 2.042 327 L HA -0.063 4.276 4.340 -0.002 0.000 0.210 327 L C 2.515 179.607 176.870 0.370 0.000 1.076 327 L CA 2.094 57.020 54.840 0.142 0.000 0.749 327 L CB -0.885 41.140 42.059 -0.057 0.000 0.893 327 L HN 0.449 nan 8.230 nan 0.000 0.432 328 T N -1.265 113.516 114.554 0.379 0.000 2.595 328 T HA -0.218 4.131 4.350 -0.002 0.000 0.264 328 T C 1.883 176.853 174.700 0.449 0.000 1.058 328 T CA 2.058 64.483 62.100 0.542 0.000 1.166 328 T CB -0.482 68.731 68.868 0.576 0.000 0.863 328 T HN 0.320 nan 8.240 nan 0.000 0.415 329 T N 2.135 116.902 114.554 0.355 0.000 2.624 329 T HA -0.175 4.173 4.350 -0.002 0.000 0.268 329 T C 2.355 177.191 174.700 0.227 0.000 1.041 329 T CA 1.557 63.829 62.100 0.287 0.000 1.159 329 T CB -0.849 68.175 68.868 0.261 0.000 0.863 329 T HN 0.461 nan 8.240 nan 0.000 0.434 330 A N 1.264 124.231 122.820 0.245 0.000 1.915 330 A HA -0.102 4.217 4.320 -0.002 0.000 0.220 330 A C 2.606 180.438 177.584 0.413 0.000 1.198 330 A CA 2.365 54.565 52.037 0.272 0.000 0.647 330 A CB -1.466 17.688 19.000 0.257 0.000 0.825 330 A HN 0.568 nan 8.150 nan 0.000 0.456 331 G N -0.986 108.094 108.800 0.466 0.000 2.394 331 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.215 331 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.215 331 G C 1.506 176.501 174.900 0.158 0.000 1.165 331 G CA 0.720 46.019 45.100 0.331 0.000 0.784 331 G HN 0.415 nan 8.290 nan 0.000 0.535 332 L N -0.062 121.271 121.223 0.182 0.000 2.043 332 L HA -0.073 4.265 4.340 -0.002 0.000 0.212 332 L C 2.718 179.591 176.870 0.005 0.000 1.075 332 L CA 1.626 56.505 54.840 0.064 0.000 0.752 332 L CB -0.428 41.679 42.059 0.080 0.000 0.891 332 L HN 0.286 nan 8.230 nan 0.000 0.432 333 L N -0.799 120.440 121.223 0.025 0.000 1.943 333 L HA -0.321 4.018 4.340 -0.002 0.000 0.215 333 L C 2.570 179.402 176.870 -0.063 0.000 1.074 333 L CA 1.959 56.797 54.840 -0.004 0.000 0.759 333 L CB -0.942 41.102 42.059 -0.026 0.000 0.888 333 L HN 0.275 nan 8.230 nan 0.000 0.433 334 Y N 0.433 120.664 120.300 -0.115 0.000 2.298 334 Y HA -0.296 4.253 4.550 -0.002 0.000 0.287 334 Y C 2.162 177.714 175.900 -0.581 0.000 1.164 334 Y CA 1.118 58.907 58.100 -0.519 0.000 1.229 334 Y CB -0.844 37.541 38.460 -0.126 0.000 0.977 334 Y HN 0.333 nan 8.280 nan 0.000 0.538 335 A N -0.876 121.697 122.820 -0.412 0.000 1.897 335 A HA -0.207 4.112 4.320 -0.002 0.000 0.215 335 A C 2.245 179.562 177.584 -0.444 0.000 1.181 335 A CA 1.379 53.154 52.037 -0.436 0.000 0.620 335 A CB -1.488 17.390 19.000 -0.203 0.000 0.821 335 A HN 0.645 nan 8.150 nan 0.000 0.443 336 Y N 0.528 120.494 120.300 -0.556 0.000 2.181 336 Y HA -0.099 4.449 4.550 -0.002 0.000 0.288 336 Y C 2.656 178.061 175.900 -0.826 0.000 1.146 336 Y CA 1.309 58.967 58.100 -0.737 0.000 1.164 336 Y CB -0.265 37.894 38.460 -0.502 0.000 0.982 336 Y HN 0.343 nan 8.280 nan 0.000 0.515 337 A N -0.285 121.918 122.820 -1.029 0.000 1.873 337 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 337 A C 2.247 179.377 177.584 -0.758 0.000 1.193 337 A CA 2.465 53.682 52.037 -1.366 0.000 0.629 337 A CB -1.413 16.601 19.000 -1.644 0.000 0.826 337 A HN 0.348 nan 8.150 nan 0.000 0.447 338 V N -0.315 119.184 119.914 -0.692 0.000 2.237 338 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 338 V C 2.716 178.582 176.094 -0.381 0.000 1.046 338 V CA 2.054 64.061 62.300 -0.488 0.000 1.007 338 V CB -1.549 29.946 31.823 -0.547 0.000 0.638 338 V HN 0.610 nan 8.190 nan 0.000 0.445 339 G N -1.701 106.850 108.800 -0.414 0.000 2.848 339 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.208 339 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.208 339 G C 1.677 176.357 174.900 -0.366 0.000 1.152 339 G CA 0.895 45.821 45.100 -0.290 0.000 0.789 339 G HN 0.442 nan 8.290 nan 0.000 0.531 340 S N -0.326 115.048 115.700 -0.543 0.000 2.470 340 S HA 0.144 4.613 4.470 -0.002 0.000 0.222 340 S C 1.080 175.526 174.600 -0.257 0.000 1.024 340 S CA 0.579 58.463 58.200 -0.527 0.000 0.931 340 S CB 0.068 62.718 63.200 -0.916 0.000 0.791 340 S HN 0.459 nan 8.310 nan 0.000 0.513 341 S N 0.903 116.490 115.700 -0.189 0.000 2.779 341 S HA 0.798 5.267 4.470 -0.002 0.000 0.293 341 S C -0.598 173.952 174.600 -0.084 0.000 1.150 341 S CA -0.806 57.342 58.200 -0.087 0.000 1.057 341 S CB 1.494 64.694 63.200 0.001 0.000 1.021 341 S HN 0.323 nan 8.310 nan 0.000 0.485 342 A N 2.878 125.654 122.820 -0.072 0.000 2.331 342 A HA 0.502 4.820 4.320 -0.002 0.000 0.283 342 A C 1.006 178.567 177.584 -0.038 0.000 1.142 342 A CA -0.570 51.430 52.037 -0.062 0.000 0.812 342 A CB 0.010 18.976 19.000 -0.056 0.000 1.074 342 A HN 0.849 nan 8.150 nan 0.000 0.497 343 D N 1.203 121.583 120.400 -0.034 0.000 2.303 343 D HA -0.204 4.435 4.640 -0.002 0.000 0.190 343 D C 0.716 177.007 176.300 -0.016 0.000 1.011 343 D CA 1.348 55.337 54.000 -0.018 0.000 0.860 343 D CB -0.462 40.327 40.800 -0.019 0.000 0.961 343 D HN 0.486 nan 8.370 nan 0.000 0.453 344 L N -0.066 121.145 121.223 -0.020 0.000 3.229 344 L HA -0.177 4.162 4.340 -0.002 0.000 0.557 344 L C -0.356 176.506 176.870 -0.014 0.000 1.002 344 L CA 0.701 55.531 54.840 -0.018 0.000 1.259 344 L CB -1.556 40.491 42.059 -0.021 0.000 1.173 344 L HN 0.413 nan 8.230 nan 0.000 0.603 345 A N 4.322 127.133 122.820 -0.014 0.000 2.565 345 A HA 0.500 4.818 4.320 -0.002 0.000 0.298 345 A C -0.332 177.239 177.584 -0.021 0.000 1.062 345 A CA -0.489 51.539 52.037 -0.016 0.000 0.723 345 A CB 1.241 20.232 19.000 -0.015 0.000 1.282 345 A HN 0.653 nan 8.150 nan 0.000 0.400 346 Q N 0.486 120.271 119.800 -0.024 0.000 2.386 346 Q HA 0.224 4.563 4.340 -0.002 0.000 0.282 346 Q C 0.205 176.170 176.000 -0.058 0.000 1.050 346 Q CA 0.614 56.403 55.803 -0.025 0.000 0.918 346 Q CB 0.495 29.215 28.738 -0.030 0.000 1.266 346 Q HN 0.671 nan 8.270 nan 0.000 0.423 347 Q N 2.207 121.969 119.800 -0.063 0.000 2.384 347 Q HA 0.228 4.566 4.340 -0.002 0.000 0.264 347 Q C -0.665 175.013 176.000 -0.537 0.000 0.825 347 Q CA 0.554 56.205 55.803 -0.253 0.000 0.984 347 Q CB 0.960 29.586 28.738 -0.186 0.000 1.183 347 Q HN 0.548 nan 8.270 nan 0.000 0.537 348 F N 0.225 120.170 119.950 -0.008 0.000 2.588 348 F HA 0.524 5.050 4.527 -0.002 0.000 0.314 348 F C 0.259 176.053 175.800 -0.010 0.000 1.069 348 F CA -1.052 56.944 58.000 -0.007 0.000 0.931 348 F CB 1.727 40.722 39.000 -0.008 0.000 1.260 348 F HN 0.040 nan 8.300 nan 0.000 0.465 349 C N -0.892 118.515 119.300 0.179 0.000 3.321 349 C HA 0.891 5.350 4.460 -0.002 0.000 0.363 349 C C 0.072 175.109 174.990 0.078 0.000 1.705 349 C CA -0.425 58.647 59.018 0.091 0.000 1.298 349 C CB 1.432 29.199 27.740 0.045 0.000 2.086 349 C HN 0.902 nan 8.230 nan 0.000 0.438 350 V N -1.910 118.031 119.914 0.045 0.000 3.399 350 V HA 0.767 4.885 4.120 -0.002 0.000 0.357 350 V C 0.755 176.863 176.094 0.023 0.000 1.480 350 V CA 0.595 62.915 62.300 0.033 0.000 1.263 350 V CB -0.491 31.346 31.823 0.023 0.000 1.103 350 V HN 2.387 nan 8.190 nan 0.000 0.533 351 G N 1.158 109.973 108.800 0.025 0.000 3.033 351 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.196 351 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.196 351 G C -0.232 174.679 174.900 0.019 0.000 1.078 351 G CA 0.174 45.287 45.100 0.021 0.000 0.805 351 G HN 0.833 nan 8.290 nan 0.000 0.472 352 D N 0.972 121.376 120.400 0.007 0.000 2.340 352 D HA 0.635 5.273 4.640 -0.002 0.000 0.240 352 D C -0.069 176.210 176.300 -0.034 0.000 1.001 352 D CA -0.119 53.873 54.000 -0.013 0.000 0.888 352 D CB 1.438 42.223 40.800 -0.024 0.000 1.310 352 D HN 0.749 nan 8.370 nan 0.000 0.474 353 N N -1.049 117.598 118.700 -0.090 0.000 3.116 353 N HA 0.317 5.056 4.740 -0.002 0.000 0.244 353 N C -1.321 173.976 175.510 -0.355 0.000 1.485 353 N CA -1.115 51.850 53.050 -0.141 0.000 0.884 353 N CB 2.274 40.723 38.487 -0.063 0.000 1.415 353 N HN 0.383 nan 8.380 nan 0.000 0.524 354 K N -0.654 119.546 120.400 -0.333 0.000 2.168 354 K HA 0.568 4.886 4.320 -0.002 0.000 0.239 354 K C -1.599 174.720 176.600 -0.470 0.000 0.999 354 K CA -0.622 55.376 56.287 -0.482 0.000 0.900 354 K CB 0.738 33.105 32.500 -0.222 0.000 1.111 354 K HN 0.698 nan 8.250 nan 0.000 0.452 355 Y N -2.630 117.664 120.300 -0.009 0.000 2.583 355 Y HA 0.295 4.844 4.550 -0.002 0.000 0.330 355 Y C -0.597 175.298 175.900 -0.009 0.000 1.185 355 Y CA -1.156 56.937 58.100 -0.010 0.000 1.107 355 Y CB 1.318 39.771 38.460 -0.011 0.000 1.344 355 Y HN 0.457 nan 8.280 nan 0.000 0.463 356 T N 1.870 116.537 114.554 0.189 0.000 4.314 356 T HA 0.355 4.704 4.350 -0.002 0.000 0.262 356 T C -2.403 172.336 174.700 0.065 0.000 0.939 356 T CA -0.469 61.700 62.100 0.115 0.000 1.179 356 T CB -0.093 68.815 68.868 0.067 0.000 0.973 356 T HN 0.544 nan 8.240 nan 0.000 0.525 357 P HA 0.172 nan 4.420 nan 0.000 0.215 357 P C 1.148 178.454 177.300 0.010 0.000 1.160 357 P CA 0.638 63.752 63.100 0.024 0.000 0.869 357 P CB 0.310 32.017 31.700 0.011 0.000 0.782 358 D N -0.095 120.305 120.400 0.000 0.000 2.224 358 D HA -0.082 4.557 4.640 -0.002 0.000 0.205 358 D C -0.379 175.923 176.300 0.004 0.000 0.965 358 D CA 0.651 54.647 54.000 -0.006 0.000 0.852 358 D CB -0.623 40.163 40.800 -0.023 0.000 0.947 358 D HN 0.174 nan 8.370 nan 0.000 0.494 359 D N 0.006 120.417 120.400 0.018 0.000 2.517 359 D HA 0.310 4.949 4.640 -0.002 0.000 0.220 359 D C -0.844 175.468 176.300 0.019 0.000 1.158 359 D CA 0.038 54.052 54.000 0.023 0.000 0.992 359 D CB 0.732 41.558 40.800 0.042 0.000 1.058 359 D HN -0.225 nan 8.370 nan 0.000 0.516 360 S N 0.646 116.353 115.700 0.010 0.000 2.572 360 S HA 0.549 5.018 4.470 -0.002 0.000 0.274 360 S C -0.516 174.085 174.600 0.003 0.000 1.150 360 S CA -0.768 57.435 58.200 0.006 0.000 0.944 360 S CB 1.613 64.814 63.200 0.002 0.000 1.071 360 S HN 0.282 nan 8.310 nan 0.000 0.479 361 T N 1.576 116.131 114.554 0.002 0.000 2.930 361 T HA 0.879 5.227 4.350 -0.002 0.000 0.290 361 T C 0.572 175.273 174.700 0.000 0.000 1.052 361 T CA -0.649 61.453 62.100 0.002 0.000 1.017 361 T CB 1.893 70.763 68.868 0.004 0.000 1.137 361 T HN 0.691 nan 8.240 nan 0.000 0.511 362 G N -0.993 107.808 108.800 0.001 0.000 3.310 362 G HA2 0.598 4.557 3.960 -0.002 0.000 0.174 362 G HA3 0.598 4.557 3.960 -0.002 0.000 0.174 362 G C 0.262 175.165 174.900 0.004 0.000 1.097 362 G CA -0.143 44.958 45.100 0.002 0.000 0.795 362 G HN 1.633 nan 8.290 nan 0.000 0.670 363 G N -1.060 107.743 108.800 0.005 0.000 2.638 363 G HA2 0.262 4.221 3.960 -0.002 0.000 0.269 363 G HA3 0.262 4.221 3.960 -0.002 0.000 0.269 363 G C 0.316 175.220 174.900 0.007 0.000 1.141 363 G CA 0.231 45.334 45.100 0.006 0.000 1.081 363 G HN 2.039 nan 8.290 nan 0.000 0.527 364 L N -0.712 120.517 121.223 0.009 0.000 3.790 364 L HA -0.168 4.171 4.340 -0.002 0.000 0.602 364 L C 1.006 177.884 176.870 0.013 0.000 1.172 364 L CA 2.373 57.221 54.840 0.012 0.000 0.901 364 L CB -1.165 40.901 42.059 0.011 0.000 1.342 364 L HN 0.928 nan 8.230 nan 0.000 0.820 365 T N -2.305 112.257 114.554 0.014 0.000 3.130 365 T HA 0.123 4.471 4.350 -0.002 0.000 0.288 365 T C 1.187 175.897 174.700 0.017 0.000 0.936 365 T CA 0.378 62.486 62.100 0.014 0.000 0.897 365 T CB 0.252 69.126 68.868 0.009 0.000 1.178 365 T HN 0.737 nan 8.240 nan 0.000 0.543 366 T N 1.484 116.050 114.554 0.020 0.000 3.379 366 T HA 0.107 4.455 4.350 -0.002 0.000 0.194 366 T C 0.846 175.575 174.700 0.049 0.000 0.806 366 T CA 0.740 62.856 62.100 0.027 0.000 2.531 366 T CB -0.729 68.155 68.868 0.027 0.000 1.786 366 T HN 0.157 nan 8.240 nan 0.000 0.360 367 N N 1.235 119.978 118.700 0.071 0.000 2.693 367 N HA -0.075 4.664 4.740 -0.002 0.000 0.249 367 N C -0.533 175.065 175.510 0.146 0.000 1.119 367 N CA 0.797 53.908 53.050 0.101 0.000 0.717 367 N CB -1.469 37.061 38.487 0.071 0.000 1.071 367 N HN 0.981 nan 8.380 nan 0.000 0.555 368 A N -0.841 122.062 122.820 0.139 0.000 2.539 368 A HA 0.771 5.090 4.320 -0.002 0.000 0.296 368 A C -2.470 175.115 177.584 0.001 0.000 1.073 368 A CA -1.229 50.875 52.037 0.111 0.000 0.700 368 A CB 1.488 20.511 19.000 0.039 0.000 1.296 368 A HN -0.000 nan 8.150 nan 0.000 0.405 369 P HA 0.338 nan 4.420 nan 0.000 0.269 369 P C -2.661 174.169 177.300 -0.783 0.000 1.209 369 P CA -0.685 61.921 63.100 -0.824 0.000 0.776 369 P CB -0.566 30.717 31.700 -0.696 0.000 0.876 370 P HA 0.121 nan 4.420 nan 0.000 0.269 370 P C -0.233 176.721 177.300 -0.578 0.000 1.209 370 P CA 0.149 62.779 63.100 -0.783 0.000 0.776 370 P CB 0.366 31.498 31.700 -0.946 0.000 0.876 371 Q N 1.321 120.957 119.800 -0.273 0.000 2.293 371 Q HA 0.474 4.813 4.340 -0.002 0.000 0.251 371 Q C 0.887 176.873 176.000 -0.023 0.000 0.930 371 Q CA 0.032 55.764 55.803 -0.118 0.000 0.893 371 Q CB 0.705 29.397 28.738 -0.076 0.000 1.215 371 Q HN 0.775 nan 8.270 nan 0.000 0.425 372 G N 1.470 110.303 108.800 0.055 0.000 2.693 372 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.226 372 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.226 372 G C -0.398 174.686 174.900 0.307 0.000 1.354 372 G CA -0.454 44.722 45.100 0.126 0.000 0.873 372 G HN 0.704 nan 8.290 nan 0.000 0.562 373 R N -0.019 120.670 120.500 0.316 0.000 2.700 373 R HA 0.226 4.565 4.340 -0.002 0.000 0.399 373 R C -0.137 176.546 176.300 0.638 0.000 1.115 373 R CA -0.460 55.911 56.100 0.452 0.000 1.058 373 R CB 0.560 30.973 30.300 0.187 0.000 1.389 373 R HN 0.525 nan 8.270 nan 0.000 0.582 374 D N 1.107 121.813 120.400 0.510 0.000 2.417 374 D HA -0.024 4.615 4.640 -0.002 0.000 0.250 374 D C 1.422 177.981 176.300 0.432 0.000 1.166 374 D CA 0.162 54.389 54.000 0.378 0.000 0.881 374 D CB 1.434 42.351 40.800 0.195 0.000 1.164 374 D HN -0.140 nan 8.370 nan 0.000 0.467 375 V N 4.338 124.304 119.914 0.087 0.000 2.220 375 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 375 V C 2.537 178.523 176.094 -0.180 0.000 1.049 375 V CA 2.054 64.056 62.300 -0.496 0.000 1.003 375 V CB -1.256 30.091 31.823 -0.793 0.000 0.634 375 V HN 0.708 nan 8.190 nan 0.000 0.444 376 V N -1.371 118.490 119.914 -0.089 0.000 2.720 376 V HA -0.219 3.900 4.120 -0.002 0.000 0.256 376 V C 2.113 178.241 176.094 0.057 0.000 1.082 376 V CA 2.069 64.355 62.300 -0.024 0.000 1.101 376 V CB -0.907 30.903 31.823 -0.021 0.000 0.693 376 V HN 0.621 nan 8.190 nan 0.000 0.479 377 E N -0.412 119.840 120.200 0.086 0.000 2.033 377 E HA -0.125 4.224 4.350 -0.002 0.000 0.189 377 E C 1.893 178.572 176.600 0.132 0.000 0.979 377 E CA 1.461 57.900 56.400 0.064 0.000 0.802 377 E CB -0.258 29.433 29.700 -0.015 0.000 0.763 377 E HN 0.745 nan 8.360 nan 0.000 0.449 378 W N 1.512 122.923 121.300 0.186 0.000 2.318 378 W HA -0.201 4.458 4.660 -0.002 0.000 0.313 378 W C 2.176 178.937 176.519 0.403 0.000 1.221 378 W CA 0.798 58.339 57.345 0.325 0.000 1.266 378 W CB -0.468 29.234 29.460 0.403 0.000 1.150 378 W HN 0.085 nan 8.180 nan 0.000 0.496 379 L N -0.254 121.221 121.223 0.420 0.000 2.013 379 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 379 L C 2.688 179.748 176.870 0.317 0.000 1.073 379 L CA 1.692 56.721 54.840 0.316 0.000 0.753 379 L CB -1.511 40.616 42.059 0.113 0.000 0.890 379 L HN 0.183 nan 8.230 nan 0.000 0.432 380 G N -0.722 108.218 108.800 0.234 0.000 2.514 380 G HA2 -0.365 3.593 3.960 -0.002 0.000 0.217 380 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.217 380 G C 1.184 176.222 174.900 0.230 0.000 1.198 380 G CA 0.882 46.088 45.100 0.177 0.000 0.780 380 G HN 0.571 nan 8.290 nan 0.000 0.565 381 W N 0.677 122.044 121.300 0.111 0.000 2.304 381 W HA -0.200 4.458 4.660 -0.002 0.000 0.315 381 W C 2.129 178.788 176.519 0.233 0.000 1.233 381 W CA 1.977 59.397 57.345 0.125 0.000 1.261 381 W CB -0.586 28.916 29.460 0.069 0.000 1.150 381 W HN 0.117 nan 8.180 nan 0.000 0.494 382 F N 1.586 121.669 119.950 0.222 0.000 2.186 382 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 382 F C 2.444 178.184 175.800 -0.100 0.000 1.090 382 F CA 2.221 60.205 58.000 -0.027 0.000 1.307 382 F CB -0.737 38.433 39.000 0.283 0.000 1.019 382 F HN -0.120 nan 8.300 nan 0.000 0.489 383 E N 0.247 120.438 120.200 -0.015 0.000 2.118 383 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 383 E C 1.872 178.356 176.600 -0.192 0.000 0.992 383 E CA 1.504 57.838 56.400 -0.110 0.000 0.804 383 E CB -0.349 29.347 29.700 -0.006 0.000 0.741 383 E HN 0.476 nan 8.360 nan 0.000 0.458 384 D N 0.518 120.802 120.400 -0.193 0.000 2.144 384 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 384 D C 1.260 177.366 176.300 -0.323 0.000 0.984 384 D CA 0.831 54.697 54.000 -0.223 0.000 0.834 384 D CB -0.048 40.627 40.800 -0.207 0.000 0.955 384 D HN 0.130 nan 8.370 nan 0.000 0.465 385 Q N 0.700 120.196 119.800 -0.508 0.000 2.265 385 Q HA 0.049 4.387 4.340 -0.002 0.000 0.217 385 Q C -0.332 175.398 176.000 -0.450 0.000 0.916 385 Q CA -0.112 55.380 55.803 -0.517 0.000 0.948 385 Q CB -0.846 27.465 28.738 -0.712 0.000 1.020 385 Q HN 0.361 nan 8.270 nan 0.000 0.462 386 N N 0.992 119.473 118.700 -0.365 0.000 2.714 386 N HA -0.275 4.463 4.740 -0.002 0.000 0.250 386 N C -0.410 174.875 175.510 -0.375 0.000 1.117 386 N CA 0.758 53.636 53.050 -0.287 0.000 0.719 386 N CB -0.946 37.426 38.487 -0.190 0.000 1.081 386 N HN 0.355 nan 8.380 nan 0.000 0.557 387 R N -2.795 117.305 120.500 -0.666 0.000 4.010 387 R HA -0.240 4.098 4.340 -0.002 0.000 0.409 387 R C -0.536 175.349 176.300 -0.693 0.000 1.120 387 R CA 1.604 57.170 56.100 -0.889 0.000 1.244 387 R CB -1.416 28.695 30.300 -0.316 0.000 1.799 387 R HN 0.500 nan 8.270 nan 0.000 0.559 388 K N 1.620 121.744 120.400 -0.461 0.000 2.138 388 K HA 0.340 4.659 4.320 -0.002 0.000 0.263 388 K C -2.163 174.453 176.600 0.026 0.000 0.965 388 K CA -1.896 54.332 56.287 -0.100 0.000 0.868 388 K CB 1.342 33.807 32.500 -0.058 0.000 1.083 388 K HN -0.170 nan 8.250 nan 0.000 0.443 389 P HA -0.052 nan 4.420 nan 0.000 0.268 389 P C -0.326 177.055 177.300 0.135 0.000 1.205 389 P CA -0.132 63.155 63.100 0.312 0.000 0.771 389 P CB 0.467 32.311 31.700 0.240 0.000 0.858 390 T N -0.186 114.439 114.554 0.119 0.000 2.909 390 T HA 0.276 4.625 4.350 -0.002 0.000 0.289 390 T C -1.778 172.955 174.700 0.055 0.000 1.005 390 T CA -1.952 60.191 62.100 0.072 0.000 1.084 390 T CB 0.494 69.440 68.868 0.129 0.000 0.975 390 T HN 0.112 nan 8.240 nan 0.000 0.509 391 P HA -0.176 nan 4.420 nan 0.000 0.217 391 P C 1.033 178.367 177.300 0.055 0.000 1.158 391 P CA 1.570 64.702 63.100 0.054 0.000 0.887 391 P CB -0.003 31.731 31.700 0.056 0.000 0.792 392 D N -1.013 119.432 120.400 0.076 0.000 2.084 392 D HA -0.156 4.482 4.640 -0.002 0.000 0.196 392 D C 1.914 178.230 176.300 0.025 0.000 0.985 392 D CA 1.385 55.445 54.000 0.100 0.000 0.826 392 D CB -0.530 40.380 40.800 0.183 0.000 0.978 392 D HN 0.101 nan 8.370 nan 0.000 0.456 393 M N -1.038 118.429 119.600 -0.222 0.000 2.358 393 M HA -0.087 4.391 4.480 -0.002 0.000 0.264 393 M C 1.546 177.739 176.300 -0.179 0.000 1.064 393 M CA 1.035 55.996 55.300 -0.566 0.000 1.093 393 M CB -0.114 31.876 32.600 -1.017 0.000 1.401 393 M HN 0.017 nan 8.290 nan 0.000 0.440 394 M N 0.779 120.338 119.600 -0.069 0.000 2.156 394 M HA -0.097 4.382 4.480 -0.002 0.000 0.264 394 M C 2.265 178.553 176.300 -0.020 0.000 1.067 394 M CA 1.812 57.093 55.300 -0.032 0.000 1.131 394 M CB -0.991 31.630 32.600 0.034 0.000 1.368 394 M HN 0.488 nan 8.290 nan 0.000 0.416 395 Q N -0.637 119.180 119.800 0.028 0.000 2.119 395 Q HA -0.182 4.157 4.340 -0.002 0.000 0.201 395 Q C 1.934 177.958 176.000 0.040 0.000 0.972 395 Q CA 1.532 57.359 55.803 0.041 0.000 0.847 395 Q CB -0.514 28.264 28.738 0.066 0.000 0.903 395 Q HN 0.508 nan 8.270 nan 0.000 0.433 396 Y N 0.121 120.403 120.300 -0.031 0.000 2.081 396 Y HA -0.324 4.225 4.550 -0.002 0.000 0.280 396 Y C 2.025 177.864 175.900 -0.101 0.000 1.163 396 Y CA 2.144 60.236 58.100 -0.013 0.000 1.135 396 Y CB -0.658 37.860 38.460 0.098 0.000 0.970 396 Y HN 0.225 nan 8.280 nan 0.000 0.498 397 A N 0.379 123.110 122.820 -0.148 0.000 1.859 397 A HA -0.361 3.957 4.320 -0.002 0.000 0.218 397 A C 2.155 179.599 177.584 -0.232 0.000 1.209 397 A CA 2.473 54.270 52.037 -0.400 0.000 0.639 397 A CB -1.150 17.252 19.000 -0.996 0.000 0.835 397 A HN 0.547 nan 8.150 nan 0.000 0.450 398 K N -0.555 119.781 120.400 -0.107 0.000 2.013 398 K HA -0.252 4.067 4.320 -0.002 0.000 0.225 398 K C 2.220 178.769 176.600 -0.085 0.000 1.056 398 K CA 2.370 58.639 56.287 -0.030 0.000 0.971 398 K CB -0.342 32.155 32.500 -0.005 0.000 0.731 398 K HN 0.439 nan 8.250 nan 0.000 0.450 399 R N -0.433 119.989 120.500 -0.130 0.000 2.133 399 R HA -0.220 4.118 4.340 -0.002 0.000 0.247 399 R C 2.332 178.509 176.300 -0.204 0.000 1.151 399 R CA 1.471 57.478 56.100 -0.155 0.000 0.971 399 R CB -0.538 29.656 30.300 -0.176 0.000 0.866 399 R HN 0.425 nan 8.270 nan 0.000 0.447 400 A N 0.589 123.226 122.820 -0.306 0.000 1.855 400 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 400 A C 2.366 179.873 177.584 -0.129 0.000 1.191 400 A CA 1.908 53.779 52.037 -0.277 0.000 0.613 400 A CB -0.666 18.115 19.000 -0.364 0.000 0.829 400 A HN 0.252 nan 8.150 nan 0.000 0.442 401 V N -1.041 118.833 119.914 -0.067 0.000 2.407 401 V HA 0.027 4.146 4.120 -0.002 0.000 0.245 401 V C 1.633 177.719 176.094 -0.014 0.000 1.041 401 V CA 0.964 63.264 62.300 0.000 0.000 1.040 401 V CB -1.685 30.196 31.823 0.096 0.000 0.671 401 V HN 0.650 nan 8.190 nan 0.000 0.455 402 M N 1.850 121.438 119.600 -0.019 0.000 2.252 402 M HA 0.336 4.815 4.480 -0.002 0.000 0.321 402 M C 1.085 177.367 176.300 -0.031 0.000 1.070 402 M CA 1.345 56.633 55.300 -0.020 0.000 1.143 402 M CB 0.340 32.929 32.600 -0.019 0.000 1.498 402 M HN 1.040 nan 8.290 nan 0.000 0.445 403 S N -0.148 115.537 115.700 -0.025 0.000 2.691 403 S HA -0.150 4.319 4.470 -0.002 0.000 0.262 403 S C -0.174 174.411 174.600 -0.026 0.000 1.284 403 S CA 0.758 58.942 58.200 -0.026 0.000 1.372 403 S CB -2.230 60.951 63.200 -0.033 0.000 1.693 403 S HN 0.818 nan 8.310 nan 0.000 0.647 404 L N 1.933 123.142 121.223 -0.025 0.000 2.426 404 L HA 0.447 4.786 4.340 -0.002 0.000 0.271 404 L C 0.665 177.524 176.870 -0.018 0.000 1.169 404 L CA 0.103 54.930 54.840 -0.022 0.000 0.836 404 L CB 0.402 42.450 42.059 -0.019 0.000 1.112 404 L HN 0.399 nan 8.230 nan 0.000 0.465 405 Q N 1.352 121.142 119.800 -0.016 0.000 2.413 405 Q HA 0.355 4.694 4.340 -0.002 0.000 0.276 405 Q C 0.005 175.998 176.000 -0.013 0.000 1.099 405 Q CA -0.459 55.335 55.803 -0.014 0.000 0.814 405 Q CB 2.054 30.784 28.738 -0.014 0.000 1.379 405 Q HN 0.784 nan 8.270 nan 0.000 0.436 406 G N 1.961 110.755 108.800 -0.011 0.000 2.354 406 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.278 406 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.278 406 G C -0.506 174.389 174.900 -0.009 0.000 0.953 406 G CA 0.162 45.256 45.100 -0.010 0.000 1.346 406 G HN 0.351 nan 8.290 nan 0.000 0.467 407 L N 0.926 122.145 121.223 -0.007 0.000 2.343 407 L HA 0.542 4.881 4.340 -0.002 0.000 0.275 407 L C 1.338 178.208 176.870 0.000 0.000 1.056 407 L CA -1.080 53.758 54.840 -0.004 0.000 0.804 407 L CB 1.214 43.272 42.059 -0.003 0.000 1.203 407 L HN 0.521 nan 8.230 nan 0.000 0.440 408 R N 1.345 121.847 120.500 0.004 0.000 2.641 408 R HA 0.142 4.481 4.340 -0.002 0.000 0.269 408 R C -0.703 175.606 176.300 0.015 0.000 1.074 408 R CA -0.632 55.473 56.100 0.008 0.000 1.133 408 R CB 0.734 31.041 30.300 0.011 0.000 1.029 408 R HN 0.554 nan 8.270 nan 0.000 0.488 409 E N 2.717 122.927 120.200 0.018 0.000 2.354 409 E HA 0.072 4.420 4.350 -0.002 0.000 0.269 409 E C -0.135 176.486 176.600 0.036 0.000 1.036 409 E CA -0.416 55.998 56.400 0.023 0.000 0.876 409 E CB 0.568 30.280 29.700 0.020 0.000 1.009 409 E HN 0.464 nan 8.360 nan 0.000 0.416 410 K N -0.200 120.228 120.400 0.046 0.000 3.446 410 K HA -0.152 4.167 4.320 -0.002 0.000 0.312 410 K C -0.482 176.163 176.600 0.075 0.000 1.329 410 K CA 1.201 57.526 56.287 0.063 0.000 0.935 410 K CB -2.134 30.401 32.500 0.059 0.000 1.281 410 K HN 0.921 nan 8.250 nan 0.000 0.457 411 T N -1.437 113.154 114.554 0.062 0.000 2.874 411 T HA 0.471 4.819 4.350 -0.002 0.000 0.281 411 T C 1.782 176.515 174.700 0.055 0.000 0.994 411 T CA -0.260 61.870 62.100 0.050 0.000 1.015 411 T CB 1.102 69.987 68.868 0.027 0.000 1.028 411 T HN 0.180 nan 8.240 nan 0.000 0.523 412 I N -0.766 119.802 120.570 -0.002 0.000 2.676 412 I HA 0.233 4.402 4.170 -0.002 0.000 0.259 412 I C 2.140 178.269 176.117 0.019 0.000 1.194 412 I CA 1.047 62.313 61.300 -0.057 0.000 1.473 412 I CB -0.970 36.851 38.000 -0.299 0.000 1.096 412 I HN 0.719 nan 8.210 nan 0.000 0.443 413 G N 1.180 109.983 108.800 0.004 0.000 2.414 413 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.215 413 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.215 413 G C 1.648 176.561 174.900 0.023 0.000 1.188 413 G CA 0.949 46.054 45.100 0.009 0.000 0.783 413 G HN 0.425 nan 8.290 nan 0.000 0.537 414 K N -0.224 120.194 120.400 0.031 0.000 2.063 414 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 414 K C 2.093 178.704 176.600 0.020 0.000 1.048 414 K CA 1.347 57.647 56.287 0.021 0.000 0.928 414 K CB -0.659 31.858 32.500 0.028 0.000 0.713 414 K HN 0.393 nan 8.250 nan 0.000 0.442 415 Y N 0.230 120.503 120.300 -0.044 0.000 2.097 415 Y HA -0.255 4.294 4.550 -0.002 0.000 0.282 415 Y C 1.975 177.808 175.900 -0.113 0.000 1.152 415 Y CA 2.165 60.233 58.100 -0.054 0.000 1.136 415 Y CB -0.639 37.827 38.460 0.011 0.000 0.975 415 Y HN 0.139 nan 8.280 nan 0.000 0.498 416 A N 0.364 123.166 122.820 -0.029 0.000 1.883 416 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 416 A C 2.305 179.805 177.584 -0.140 0.000 1.186 416 A CA 2.098 54.076 52.037 -0.098 0.000 0.624 416 A CB -0.836 18.229 19.000 0.108 0.000 0.822 416 A HN 0.551 nan 8.150 nan 0.000 0.444 417 K N 0.085 120.444 120.400 -0.069 0.000 2.002 417 K HA -0.144 4.174 4.320 -0.002 0.000 0.209 417 K C 2.292 178.826 176.600 -0.110 0.000 1.048 417 K CA 1.791 58.051 56.287 -0.045 0.000 0.930 417 K CB -0.216 32.269 32.500 -0.026 0.000 0.714 417 K HN 0.615 nan 8.250 nan 0.000 0.438 418 S N -0.014 115.586 115.700 -0.166 0.000 2.474 418 S HA -0.124 4.345 4.470 -0.002 0.000 0.235 418 S C 1.760 176.190 174.600 -0.284 0.000 0.997 418 S CA 1.138 59.230 58.200 -0.180 0.000 0.949 418 S CB 0.054 63.165 63.200 -0.148 0.000 0.766 418 S HN 0.342 nan 8.310 nan 0.000 0.517 419 E N 1.344 121.244 120.200 -0.501 0.000 2.033 419 E HA 0.114 4.463 4.350 -0.002 0.000 0.189 419 E C 1.328 177.675 176.600 -0.421 0.000 0.979 419 E CA 1.263 57.255 56.400 -0.679 0.000 0.802 419 E CB -0.425 28.490 29.700 -1.309 0.000 0.763 419 E HN 0.675 nan 8.360 nan 0.000 0.449 420 F N -0.291 119.593 119.950 -0.110 0.000 2.582 420 F HA 0.160 4.686 4.527 -0.002 0.000 0.290 420 F C 0.886 176.659 175.800 -0.046 0.000 1.115 420 F CA -0.124 57.843 58.000 -0.055 0.000 1.445 420 F CB 0.345 39.323 39.000 -0.036 0.000 1.126 420 F HN -0.072 nan 8.300 nan 0.000 0.574 421 D N 2.127 122.587 120.400 0.100 0.000 2.600 421 D HA 0.159 4.798 4.640 -0.002 0.000 0.226 421 D C -0.375 175.940 176.300 0.025 0.000 1.119 421 D CA 0.533 54.563 54.000 0.050 0.000 1.051 421 D CB -0.313 40.497 40.800 0.018 0.000 1.106 421 D HN 0.155 nan 8.370 nan 0.000 0.491 422 K N 0.000 120.425 120.400 0.041 0.000 2.780 422 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 422 K CA 0.000 56.303 56.287 0.026 0.000 0.838 422 K CB 0.000 32.511 32.500 0.019 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543