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 2z6b_1_D DATA FIRST_RESID 4 DATA SEQUENCE LQRPGYPNLS VKLFDSYDAW SNNRFVELAA TITTLTMRDS LYGRNEGMLQ DATA SEQUENCE FYDSKNIHTK MDGNEIIQIS VANANDINNV KTRIYGCKHF SVSVDSKGDN DATA SEQUENCE IIAIELGTIH SIENLKFGRP FFPDAGESIK EMLGVIYQDR TLLTPAINAI DATA SEQUENCE NAYVPDIPWT STFENYLSYV REVALAVGSD KFVFVWQDIM GVNMMDYDMM DATA SEQUENCE INQEPYPMIV GEPSXXXXXX QELKYPLAYD FVWLTKSNPH KRDPMKNATI DATA SEQUENCE YAHSFLDSSI PMITTGKGEN SIVVSRSGAY SEMTYRNGYE EAIRLQTMAQ DATA SEQUENCE YDGYAKCSTI GNFNLTPGVK IIFNDSKNQF KTEFYVDEVI HELSNNNSVT DATA SEQUENCE HLYMFTNATK LETIDPVKVK NEFK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.824 176.870 -0.077 0.000 1.165 4 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 4 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 5 Q N 1.687 121.424 119.800 -0.105 0.000 2.297 5 Q HA 0.776 5.122 4.340 0.010 0.000 0.269 5 Q C 0.176 176.134 176.000 -0.071 0.000 1.051 5 Q CA -0.160 55.555 55.803 -0.147 0.000 0.869 5 Q CB 1.665 30.192 28.738 -0.351 0.000 1.346 5 Q HN 0.567 nan 8.270 nan 0.000 0.457 6 R N 2.811 123.285 120.500 -0.042 0.000 2.543 6 R HA 0.031 4.377 4.340 0.010 0.000 0.280 6 R C -2.124 174.207 176.300 0.051 0.000 0.885 6 R CA 0.413 56.525 56.100 0.020 0.000 1.130 6 R CB -1.882 28.455 30.300 0.062 0.000 0.871 6 R HN 0.645 nan 8.270 nan 0.000 0.424 7 P HA 0.227 nan 4.420 nan 0.000 0.265 7 P C 0.582 177.896 177.300 0.024 0.000 1.222 7 P CA 1.197 64.309 63.100 0.019 0.000 0.767 7 P CB 0.729 32.430 31.700 0.001 0.000 0.801 8 G N 2.291 111.103 108.800 0.019 0.000 2.151 8 G HA2 -0.223 3.743 3.960 0.010 0.000 0.156 8 G HA3 -0.223 3.743 3.960 0.010 0.000 0.156 8 G C -0.569 174.345 174.900 0.022 0.000 1.017 8 G CA -0.616 44.470 45.100 -0.024 0.000 0.686 8 G HN 0.559 nan 8.290 nan 0.000 0.503 9 Y N 2.441 122.715 120.300 -0.043 0.000 2.319 9 Y HA 0.582 5.138 4.550 0.010 0.000 0.328 9 Y C -2.077 173.834 175.900 0.017 0.000 1.133 9 Y CA -1.997 56.100 58.100 -0.004 0.000 1.265 9 Y CB 1.609 40.071 38.460 0.004 0.000 1.218 9 Y HN 0.111 nan 8.280 nan 0.000 0.508 10 P HA 0.203 nan 4.420 nan 0.000 0.301 10 P C -0.846 176.261 177.300 -0.322 0.000 1.348 10 P CA -0.296 62.665 63.100 -0.232 0.000 0.826 10 P CB 0.730 32.361 31.700 -0.116 0.000 0.945 11 N N 3.982 122.696 118.700 0.023 0.000 3.115 11 N HA 0.084 4.830 4.740 0.010 0.000 0.305 11 N C 0.381 175.905 175.510 0.024 0.000 1.305 11 N CA -0.353 52.749 53.050 0.087 0.000 1.154 11 N CB -0.713 37.863 38.487 0.149 0.000 1.454 11 N HN 0.447 nan 8.380 nan 0.000 0.551 12 L N 0.357 121.551 121.223 -0.049 0.000 2.456 12 L HA 0.461 4.807 4.340 0.010 0.000 0.272 12 L C 0.515 177.375 176.870 -0.017 0.000 1.189 12 L CA 0.170 54.985 54.840 -0.041 0.000 0.846 12 L CB 1.465 43.489 42.059 -0.059 0.000 1.111 12 L HN 0.144 nan 8.230 nan 0.000 0.475 13 S N 3.993 119.682 115.700 -0.018 0.000 2.571 13 S HA 0.425 4.901 4.470 0.010 0.000 0.238 13 S C -1.184 173.403 174.600 -0.021 0.000 1.153 13 S CA -0.681 57.513 58.200 -0.010 0.000 1.141 13 S CB 0.544 63.739 63.200 -0.008 0.000 1.133 13 S HN 0.429 nan 8.310 nan 0.000 0.464 14 V N 6.646 126.543 119.914 -0.027 0.000 2.284 14 V HA 0.367 4.494 4.120 0.010 0.000 0.260 14 V C 0.218 176.276 176.094 -0.060 0.000 1.084 14 V CA -0.253 62.023 62.300 -0.041 0.000 0.894 14 V CB 0.258 32.038 31.823 -0.072 0.000 1.119 14 V HN 0.665 nan 8.190 nan 0.000 0.484 15 K N 5.274 125.638 120.400 -0.059 0.000 2.123 15 K HA 0.835 5.161 4.320 0.010 0.000 0.248 15 K C -1.048 175.473 176.600 -0.131 0.000 0.969 15 K CA -0.885 55.332 56.287 -0.117 0.000 0.882 15 K CB 1.943 34.200 32.500 -0.405 0.000 1.080 15 K HN 0.423 nan 8.250 nan 0.000 0.441 16 L N -0.652 120.419 121.223 -0.253 0.000 2.543 16 L HA 0.566 4.912 4.340 0.010 0.000 0.265 16 L C -1.471 175.254 176.870 -0.243 0.000 0.945 16 L CA -0.820 53.942 54.840 -0.130 0.000 0.869 16 L CB -0.219 41.807 42.059 -0.055 0.000 1.294 16 L HN 0.452 nan 8.230 nan 0.000 0.405 17 F N 0.995 121.034 119.950 0.148 0.000 2.483 17 F HA 0.571 5.104 4.527 0.011 0.000 0.329 17 F C 1.130 177.000 175.800 0.118 0.000 1.064 17 F CA -0.553 57.544 58.000 0.161 0.000 0.986 17 F CB 1.329 40.459 39.000 0.217 0.000 1.218 17 F HN 0.699 nan 8.300 nan 0.000 0.484 18 D N -1.524 119.049 120.400 0.288 0.000 2.339 18 D HA 0.233 4.879 4.640 0.010 0.000 0.217 18 D C 0.004 176.419 176.300 0.191 0.000 1.050 18 D CA 0.188 54.300 54.000 0.186 0.000 0.856 18 D CB 0.218 41.094 40.800 0.126 0.000 0.922 18 D HN 0.445 nan 8.370 nan 0.000 0.518 19 S N -2.285 113.563 115.700 0.247 0.000 2.643 19 S HA 0.142 4.618 4.470 0.010 0.000 0.266 19 S C -0.197 174.550 174.600 0.245 0.000 1.130 19 S CA -0.968 57.360 58.200 0.213 0.000 0.817 19 S CB 0.049 63.353 63.200 0.173 0.000 1.107 19 S HN -0.079 nan 8.310 nan 0.000 0.471 20 Y N 1.258 121.608 120.300 0.083 0.000 2.242 20 Y HA 0.018 4.574 4.550 0.010 0.000 0.291 20 Y C 1.654 177.638 175.900 0.140 0.000 1.137 20 Y CA 2.241 60.378 58.100 0.062 0.000 1.181 20 Y CB -0.674 37.795 38.460 0.014 0.000 0.989 20 Y HN 0.838 nan 8.280 nan 0.000 0.527 21 D N -0.102 120.365 120.400 0.111 0.000 2.103 21 D HA -0.223 4.423 4.640 0.010 0.000 0.190 21 D C 2.332 178.648 176.300 0.027 0.000 0.997 21 D CA 1.992 56.010 54.000 0.031 0.000 0.833 21 D CB -0.542 40.307 40.800 0.083 0.000 0.961 21 D HN 0.403 nan 8.370 nan 0.000 0.447 22 A N -0.418 122.481 122.820 0.131 0.000 1.940 22 A HA -0.185 4.141 4.320 0.010 0.000 0.219 22 A C 2.087 179.788 177.584 0.194 0.000 1.176 22 A CA 1.620 53.801 52.037 0.239 0.000 0.631 22 A CB -1.207 18.025 19.000 0.386 0.000 0.814 22 A HN 0.502 nan 8.150 nan 0.000 0.446 23 W N 0.904 122.001 121.300 -0.338 0.000 2.381 23 W HA -0.053 4.613 4.660 0.010 0.000 0.321 23 W C 2.195 178.386 176.519 -0.547 0.000 1.196 23 W CA 2.317 59.103 57.345 -0.931 0.000 1.304 23 W CB -0.463 28.487 29.460 -0.850 0.000 1.166 23 W HN 0.316 nan 8.180 nan 0.000 0.473 24 S N 0.538 116.071 115.700 -0.278 0.000 3.188 24 S HA 0.044 4.521 4.470 0.010 0.000 0.257 24 S C 0.662 175.111 174.600 -0.252 0.000 1.163 24 S CA 1.055 59.048 58.200 -0.345 0.000 1.259 24 S CB -0.994 62.009 63.200 -0.329 0.000 0.995 24 S HN 0.459 nan 8.310 nan 0.000 0.474 25 N N 0.455 119.014 118.700 -0.235 0.000 1.872 25 N HA 0.035 4.781 4.740 0.010 0.000 0.223 25 N C -0.392 175.121 175.510 0.005 0.000 1.424 25 N CA -0.228 52.770 53.050 -0.086 0.000 0.710 25 N CB 0.200 38.680 38.487 -0.012 0.000 1.074 25 N HN 0.249 nan 8.380 nan 0.000 0.544 26 N N 0.536 119.249 118.700 0.021 0.000 2.727 26 N HA -0.219 4.527 4.740 0.010 0.000 0.249 26 N C -0.372 175.431 175.510 0.488 0.000 1.048 26 N CA 1.319 54.558 53.050 0.315 0.000 0.714 26 N CB -1.005 37.582 38.487 0.167 0.000 0.959 26 N HN 0.523 nan 8.380 nan 0.000 0.544 27 R N 0.423 121.211 120.500 0.481 0.000 2.346 27 R HA 0.566 4.912 4.340 0.010 0.000 0.309 27 R C 0.061 176.511 176.300 0.251 0.000 1.119 27 R CA -0.182 56.068 56.100 0.249 0.000 1.112 27 R CB -0.548 29.854 30.300 0.170 0.000 1.132 27 R HN 0.329 nan 8.270 nan 0.000 0.538 28 F N -1.098 118.720 119.950 -0.220 0.000 3.084 28 F HA 0.874 5.407 4.527 0.010 0.000 0.336 28 F C -0.818 174.795 175.800 -0.311 0.000 1.230 28 F CA -2.014 55.672 58.000 -0.524 0.000 0.993 28 F CB 0.890 39.180 39.000 -1.183 0.000 1.496 28 F HN 0.046 nan 8.300 nan 0.000 0.522 29 V N 0.927 120.689 119.914 -0.253 0.000 2.610 29 V HA 0.259 4.385 4.120 0.010 0.000 0.298 29 V C -0.928 175.132 176.094 -0.057 0.000 1.067 29 V CA -0.719 61.434 62.300 -0.245 0.000 0.894 29 V CB 1.323 33.043 31.823 -0.173 0.000 1.015 29 V HN 0.695 nan 8.190 nan 0.000 0.432 30 E N 4.126 124.305 120.200 -0.034 0.000 2.161 30 E HA 0.179 4.536 4.350 0.010 0.000 0.263 30 E C 0.799 177.364 176.600 -0.059 0.000 1.185 30 E CA 0.096 56.525 56.400 0.048 0.000 0.938 30 E CB 0.973 30.722 29.700 0.082 0.000 1.023 30 E HN 0.615 nan 8.360 nan 0.000 0.433 31 L N 2.059 123.208 121.223 -0.123 0.000 2.179 31 L HA -0.019 4.327 4.340 0.010 0.000 0.208 31 L C 1.413 178.200 176.870 -0.139 0.000 1.096 31 L CA 0.390 55.092 54.840 -0.231 0.000 0.779 31 L CB -0.275 41.515 42.059 -0.449 0.000 0.922 31 L HN 0.371 nan 8.230 nan 0.000 0.443 32 A N 0.479 123.253 122.820 -0.076 0.000 3.227 32 A HA 0.277 4.603 4.320 0.010 0.000 0.283 32 A C 1.026 178.606 177.584 -0.007 0.000 2.055 32 A CA 1.117 53.135 52.037 -0.032 0.000 1.475 32 A CB -0.686 18.305 19.000 -0.015 0.000 0.905 32 A HN 0.520 nan 8.150 nan 0.000 0.593 33 A N 0.370 123.191 122.820 0.001 0.000 1.475 33 A HA 0.132 4.458 4.320 0.010 0.000 0.201 33 A C 1.343 178.955 177.584 0.047 0.000 1.981 33 A CA 0.803 52.855 52.037 0.024 0.000 1.612 33 A CB -0.558 18.452 19.000 0.016 0.000 1.532 33 A HN 1.051 nan 8.150 nan 0.000 0.294 34 T N 0.783 115.372 114.554 0.060 0.000 3.206 34 T HA 0.499 4.855 4.350 0.010 0.000 0.253 34 T C 0.449 175.259 174.700 0.184 0.000 1.042 34 T CA 0.401 62.570 62.100 0.115 0.000 0.931 34 T CB -0.983 67.973 68.868 0.146 0.000 1.029 34 T HN 0.851 nan 8.240 nan 0.000 0.564 35 I N -0.604 120.054 120.570 0.147 0.000 2.385 35 I HA 0.491 4.667 4.170 0.010 0.000 0.294 35 I C 1.263 177.458 176.117 0.131 0.000 0.988 35 I CA -0.960 60.456 61.300 0.193 0.000 1.265 35 I CB 1.608 39.690 38.000 0.137 0.000 1.388 35 I HN 0.013 nan 8.210 nan 0.000 0.480 36 T N 1.781 116.413 114.554 0.130 0.000 2.668 36 T HA -0.009 4.347 4.350 0.010 0.000 0.258 36 T C 0.950 175.701 174.700 0.085 0.000 1.051 36 T CA 1.240 63.395 62.100 0.091 0.000 1.155 36 T CB -0.240 68.674 68.868 0.077 0.000 0.864 36 T HN 0.766 nan 8.240 nan 0.000 0.413 37 T N -0.004 114.605 114.554 0.093 0.000 2.883 37 T HA 0.609 4.965 4.350 0.010 0.000 0.301 37 T C -2.396 172.360 174.700 0.092 0.000 1.158 37 T CA -0.885 61.267 62.100 0.087 0.000 1.007 37 T CB 1.732 70.650 68.868 0.083 0.000 1.186 37 T HN 0.365 nan 8.240 nan 0.000 0.499 38 L N 2.502 123.777 121.223 0.088 0.000 2.470 38 L HA 0.778 5.124 4.340 0.010 0.000 0.268 38 L C -0.528 176.397 176.870 0.091 0.000 0.964 38 L CA -0.004 54.884 54.840 0.080 0.000 0.839 38 L CB 2.205 44.306 42.059 0.069 0.000 1.276 38 L HN 0.741 nan 8.230 nan 0.000 0.403 39 T N 5.088 119.685 114.554 0.071 0.000 2.932 39 T HA 0.799 5.155 4.350 0.010 0.000 0.289 39 T C -0.897 173.835 174.700 0.053 0.000 1.039 39 T CA -0.469 61.684 62.100 0.088 0.000 1.024 39 T CB 0.974 69.888 68.868 0.076 0.000 1.090 39 T HN 0.659 nan 8.240 nan 0.000 0.496 40 M N 3.133 122.789 119.600 0.092 0.000 2.215 40 M HA 0.367 4.854 4.480 0.010 0.000 0.251 40 M C -0.771 175.562 176.300 0.056 0.000 0.987 40 M CA -0.455 54.895 55.300 0.083 0.000 1.025 40 M CB 2.029 34.751 32.600 0.203 0.000 2.064 40 M HN 0.357 nan 8.290 nan 0.000 0.473 41 R N 2.062 122.586 120.500 0.039 0.000 2.295 41 R HA 0.483 4.829 4.340 0.010 0.000 0.324 41 R C -1.536 174.801 176.300 0.061 0.000 0.968 41 R CA -0.326 55.788 56.100 0.023 0.000 0.837 41 R CB 0.992 31.295 30.300 0.004 0.000 1.133 41 R HN 0.515 nan 8.270 nan 0.000 0.450 42 D N 2.243 122.671 120.400 0.047 0.000 2.696 42 D HA 0.167 4.813 4.640 0.010 0.000 0.251 42 D C -0.826 175.516 176.300 0.070 0.000 1.188 42 D CA -0.226 53.833 54.000 0.098 0.000 0.876 42 D CB 2.165 43.039 40.800 0.124 0.000 1.334 42 D HN 0.554 nan 8.370 nan 0.000 0.540 43 S N 0.984 116.741 115.700 0.095 0.000 2.568 43 S HA 0.323 4.799 4.470 0.010 0.000 0.302 43 S C 0.615 175.223 174.600 0.014 0.000 1.082 43 S CA -0.765 57.455 58.200 0.033 0.000 1.009 43 S CB 1.737 64.978 63.200 0.067 0.000 1.069 43 S HN 0.280 nan 8.310 nan 0.000 0.500 44 L N 1.525 122.595 121.223 -0.254 0.000 2.622 44 L HA 0.268 4.614 4.340 0.010 0.000 0.233 44 L C 0.124 176.913 176.870 -0.135 0.000 1.156 44 L CA 1.353 55.945 54.840 -0.413 0.000 0.866 44 L CB -0.771 40.861 42.059 -0.713 0.000 0.980 44 L HN 0.818 nan 8.230 nan 0.000 0.448 45 Y N -1.204 119.204 120.300 0.180 0.000 2.584 45 Y HA 0.552 5.108 4.550 0.010 0.000 0.254 45 Y C 1.763 177.751 175.900 0.146 0.000 1.177 45 Y CA -0.514 57.678 58.100 0.153 0.000 1.216 45 Y CB 0.266 38.776 38.460 0.083 0.000 1.172 45 Y HN 0.101 nan 8.280 nan 0.000 0.529 46 G N 0.359 109.339 108.800 0.301 0.000 2.278 46 G HA2 -0.252 3.714 3.960 0.010 0.000 0.210 46 G HA3 -0.252 3.714 3.960 0.010 0.000 0.210 46 G C 0.501 175.516 174.900 0.192 0.000 1.000 46 G CA -0.359 44.879 45.100 0.230 0.000 0.635 46 G HN 0.261 nan 8.290 nan 0.000 0.495 47 R N 1.294 121.900 120.500 0.177 0.000 2.370 47 R HA 0.455 4.801 4.340 0.010 0.000 0.309 47 R C -0.643 175.741 176.300 0.140 0.000 1.059 47 R CA 0.364 56.546 56.100 0.136 0.000 0.981 47 R CB -0.265 30.099 30.300 0.108 0.000 0.972 47 R HN 0.425 nan 8.270 nan 0.000 0.437 48 N N 3.765 122.549 118.700 0.139 0.000 2.690 48 N HA 0.132 4.878 4.740 0.010 0.000 0.255 48 N C -1.520 174.075 175.510 0.142 0.000 1.195 48 N CA -0.571 52.580 53.050 0.167 0.000 0.790 48 N CB 1.655 40.269 38.487 0.211 0.000 1.216 48 N HN 0.564 nan 8.380 nan 0.000 0.528 49 E N 0.514 120.764 120.200 0.083 0.000 2.281 49 E HA 0.812 5.168 4.350 0.010 0.000 0.257 49 E C -0.104 176.453 176.600 -0.071 0.000 0.971 49 E CA -1.278 55.131 56.400 0.014 0.000 0.839 49 E CB 1.928 31.633 29.700 0.007 0.000 1.238 49 E HN 0.378 nan 8.360 nan 0.000 0.412 50 G N 0.198 108.914 108.800 -0.139 0.000 2.632 50 G HA2 0.477 4.444 3.960 0.010 0.000 0.292 50 G HA3 0.477 4.444 3.960 0.010 0.000 0.292 50 G C -1.919 172.910 174.900 -0.119 0.000 1.465 50 G CA -0.722 44.250 45.100 -0.212 0.000 0.824 50 G HN 0.230 nan 8.290 nan 0.000 0.509 51 M N 1.402 120.962 119.600 -0.066 0.000 2.213 51 M HA 0.760 5.247 4.480 0.010 0.000 0.286 51 M C -2.180 174.137 176.300 0.029 0.000 1.008 51 M CA -1.231 54.069 55.300 -0.000 0.000 0.937 51 M CB 1.701 34.315 32.600 0.022 0.000 1.600 51 M HN 0.640 nan 8.290 nan 0.000 0.450 52 L N 6.357 127.621 121.223 0.068 0.000 2.343 52 L HA 0.708 5.054 4.340 0.010 0.000 0.278 52 L C -1.479 175.519 176.870 0.213 0.000 0.996 52 L CA 0.172 55.091 54.840 0.130 0.000 0.831 52 L CB 1.644 43.777 42.059 0.124 0.000 1.232 52 L HN 0.839 nan 8.230 nan 0.000 0.413 53 Q N 4.408 124.337 119.800 0.215 0.000 2.372 53 Q HA 0.773 5.120 4.340 0.010 0.000 0.273 53 Q C -1.486 174.671 176.000 0.262 0.000 1.078 53 Q CA -0.767 55.133 55.803 0.161 0.000 0.806 53 Q CB 2.493 31.267 28.738 0.061 0.000 1.332 53 Q HN 0.563 nan 8.270 nan 0.000 0.435 54 F N -2.663 117.314 119.950 0.044 0.000 2.745 54 F HA 0.728 5.261 4.527 0.011 0.000 0.316 54 F C -1.519 174.308 175.800 0.044 0.000 1.155 54 F CA -1.575 56.448 58.000 0.039 0.000 0.937 54 F CB 0.421 39.441 39.000 0.032 0.000 1.361 54 F HN 0.621 nan 8.300 nan 0.000 0.472 55 Y N -0.132 120.268 120.300 0.167 0.000 2.320 55 Y HA 0.545 5.101 4.550 0.010 0.000 0.334 55 Y C -0.497 175.521 175.900 0.197 0.000 1.055 55 Y CA -1.168 56.980 58.100 0.078 0.000 1.143 55 Y CB 0.518 39.030 38.460 0.086 0.000 1.193 55 Y HN 0.772 nan 8.280 nan 0.000 0.477 56 D N 3.562 124.029 120.400 0.111 0.000 2.344 56 D HA 0.147 4.793 4.640 0.010 0.000 0.253 56 D C 0.788 177.167 176.300 0.131 0.000 1.255 56 D CA 0.710 54.820 54.000 0.184 0.000 0.894 56 D CB 0.725 41.610 40.800 0.141 0.000 1.067 56 D HN 0.591 nan 8.370 nan 0.000 0.492 57 S N 2.010 117.789 115.700 0.132 0.000 2.699 57 S HA 0.350 4.827 4.470 0.010 0.000 0.251 57 S C 0.788 175.416 174.600 0.047 0.000 1.179 57 S CA -0.194 58.051 58.200 0.075 0.000 1.200 57 S CB 0.052 63.290 63.200 0.063 0.000 0.848 57 S HN 0.577 nan 8.310 nan 0.000 0.472 58 K N -0.908 119.519 120.400 0.046 0.000 2.338 58 K HA 0.401 4.728 4.320 0.010 0.000 0.127 58 K C 0.264 176.866 176.600 0.003 0.000 1.697 58 K CA 0.623 56.921 56.287 0.018 0.000 1.017 58 K CB -2.060 30.444 32.500 0.007 0.000 1.704 58 K HN 1.722 nan 8.250 nan 0.000 0.384 59 N N 0.783 119.489 118.700 0.011 0.000 2.641 59 N HA -0.139 4.607 4.740 0.010 0.000 0.267 59 N C 0.897 176.349 175.510 -0.095 0.000 1.087 59 N CA 1.093 54.111 53.050 -0.053 0.000 0.731 59 N CB -2.042 36.397 38.487 -0.079 0.000 0.886 59 N HN 0.627 nan 8.380 nan 0.000 0.547 60 I N -0.021 120.542 120.570 -0.011 0.000 2.703 60 I HA -0.055 4.122 4.170 0.010 0.000 0.259 60 I C 2.427 178.548 176.117 0.008 0.000 1.151 60 I CA 1.761 63.070 61.300 0.015 0.000 1.470 60 I CB -1.291 36.772 38.000 0.106 0.000 1.112 60 I HN 0.956 nan 8.210 nan 0.000 0.437 61 H N 0.871 119.993 119.070 0.088 0.000 2.518 61 H HA -0.107 4.456 4.556 0.011 0.000 0.294 61 H C 1.612 177.016 175.328 0.126 0.000 1.083 61 H CA 1.847 57.967 56.048 0.120 0.000 1.264 61 H CB -1.183 28.657 29.762 0.131 0.000 1.370 61 H HN 0.170 nan 8.280 nan 0.000 0.560 62 T N -0.963 113.407 114.554 -0.306 0.000 2.978 62 T HA 0.035 4.392 4.350 0.010 0.000 0.262 62 T C 2.242 176.947 174.700 0.008 0.000 1.063 62 T CA 1.750 63.773 62.100 -0.129 0.000 1.140 62 T CB -0.132 68.599 68.868 -0.229 0.000 0.886 62 T HN 0.698 nan 8.240 nan 0.000 0.470 63 K N 0.811 121.210 120.400 -0.003 0.000 2.426 63 K HA 0.401 4.727 4.320 0.010 0.000 0.193 63 K C 0.980 177.613 176.600 0.056 0.000 1.028 63 K CA 0.279 56.580 56.287 0.025 0.000 1.047 63 K CB -0.550 31.954 32.500 0.006 0.000 0.821 63 K HN 0.400 nan 8.250 nan 0.000 0.513 64 M N 1.519 121.167 119.600 0.081 0.000 2.163 64 M HA 0.210 4.697 4.480 0.010 0.000 0.305 64 M C -0.092 176.310 176.300 0.171 0.000 1.166 64 M CA 0.317 55.663 55.300 0.076 0.000 1.132 64 M CB 1.314 33.898 32.600 -0.026 0.000 1.413 64 M HN 0.498 nan 8.290 nan 0.000 0.478 65 D N -1.550 118.950 120.400 0.166 0.000 2.672 65 D HA 0.157 4.803 4.640 0.010 0.000 0.321 65 D C 0.723 177.178 176.300 0.259 0.000 1.496 65 D CA 0.448 54.586 54.000 0.230 0.000 0.901 65 D CB -0.490 40.394 40.800 0.141 0.000 1.441 65 D HN 0.885 nan 8.370 nan 0.000 0.423 66 G N 1.110 110.038 108.800 0.213 0.000 2.184 66 G HA2 -0.393 3.573 3.960 0.010 0.000 0.264 66 G HA3 -0.393 3.573 3.960 0.010 0.000 0.264 66 G C 1.000 175.976 174.900 0.126 0.000 0.975 66 G CA 0.528 45.751 45.100 0.205 0.000 0.642 66 G HN 0.359 nan 8.290 nan 0.000 0.536 67 N N 0.923 119.687 118.700 0.108 0.000 2.494 67 N HA 0.082 4.828 4.740 0.010 0.000 0.182 67 N C 0.914 176.487 175.510 0.105 0.000 1.076 67 N CA 0.846 53.956 53.050 0.101 0.000 0.908 67 N CB 0.008 38.553 38.487 0.097 0.000 0.967 67 N HN 0.636 nan 8.380 nan 0.000 0.449 68 E N 0.483 120.737 120.200 0.089 0.000 2.485 68 E HA 0.039 4.395 4.350 0.010 0.000 0.266 68 E C 0.151 176.840 176.600 0.148 0.000 1.090 68 E CA 0.616 57.085 56.400 0.115 0.000 0.987 68 E CB 0.685 30.417 29.700 0.053 0.000 0.974 68 E HN 0.163 nan 8.360 nan 0.000 0.455 69 I N 1.954 122.659 120.570 0.225 0.000 2.465 69 I HA 0.293 4.469 4.170 0.010 0.000 0.291 69 I C -0.739 175.561 176.117 0.304 0.000 1.014 69 I CA -0.926 60.514 61.300 0.233 0.000 1.093 69 I CB 1.192 39.318 38.000 0.211 0.000 1.267 69 I HN 0.250 nan 8.210 nan 0.000 0.431 70 I N 5.330 126.039 120.570 0.231 0.000 2.362 70 I HA 0.254 4.430 4.170 0.010 0.000 0.289 70 I C -0.085 176.165 176.117 0.223 0.000 0.994 70 I CA -0.182 61.249 61.300 0.219 0.000 1.158 70 I CB 1.614 39.719 38.000 0.175 0.000 1.315 70 I HN 0.524 nan 8.210 nan 0.000 0.451 71 Q N 6.888 126.828 119.800 0.233 0.000 2.394 71 Q HA 0.598 4.944 4.340 0.010 0.000 0.259 71 Q C -1.353 174.702 176.000 0.091 0.000 1.021 71 Q CA -0.357 55.552 55.803 0.177 0.000 0.805 71 Q CB 0.941 29.846 28.738 0.279 0.000 1.226 71 Q HN 0.590 nan 8.270 nan 0.000 0.476 72 I N 3.447 124.059 120.570 0.070 0.000 2.321 72 I HA 0.329 4.505 4.170 0.010 0.000 0.291 72 I C -0.411 175.688 176.117 -0.030 0.000 0.998 72 I CA -0.554 60.767 61.300 0.034 0.000 1.227 72 I CB 1.547 39.605 38.000 0.097 0.000 1.368 72 I HN 0.597 nan 8.210 nan 0.000 0.466 73 S N 6.257 121.930 115.700 -0.046 0.000 2.521 73 S HA 0.902 5.378 4.470 0.010 0.000 0.295 73 S C -0.482 174.072 174.600 -0.077 0.000 1.098 73 S CA -0.680 57.483 58.200 -0.062 0.000 0.999 73 S CB 2.088 65.268 63.200 -0.033 0.000 1.034 73 S HN 0.494 nan 8.310 nan 0.000 0.483 74 V N -2.166 117.686 119.914 -0.104 0.000 3.202 74 V HA 1.054 5.180 4.120 0.010 0.000 0.306 74 V C -0.845 175.301 176.094 0.088 0.000 1.283 74 V CA -0.955 61.316 62.300 -0.047 0.000 1.065 74 V CB 1.131 32.783 31.823 -0.285 0.000 1.079 74 V HN 1.747 nan 8.190 nan 0.000 0.448 75 A N 1.550 124.518 122.820 0.246 0.000 2.485 75 A HA 0.594 4.920 4.320 0.010 0.000 0.285 75 A C -0.433 177.285 177.584 0.223 0.000 1.045 75 A CA -0.283 51.892 52.037 0.230 0.000 0.792 75 A CB 0.493 19.573 19.000 0.134 0.000 1.307 75 A HN 1.391 nan 8.150 nan 0.000 0.406 76 N N 2.207 120.991 118.700 0.140 0.000 2.356 76 N HA 0.295 5.041 4.740 0.010 0.000 0.252 76 N C 0.606 176.120 175.510 0.006 0.000 1.241 76 N CA -0.023 52.976 53.050 -0.086 0.000 0.861 76 N CB 0.762 39.146 38.487 -0.173 0.000 1.075 76 N HN 1.207 nan 8.380 nan 0.000 0.461 77 A N 3.005 125.828 122.820 0.004 0.000 2.608 77 A HA -0.212 4.115 4.320 0.010 0.000 0.247 77 A C 0.478 178.091 177.584 0.048 0.000 0.972 77 A CA 0.629 52.713 52.037 0.077 0.000 0.838 77 A CB -0.866 18.166 19.000 0.053 0.000 0.856 77 A HN 1.029 nan 8.150 nan 0.000 0.478 78 N N 0.920 119.653 118.700 0.055 0.000 2.642 78 N HA -0.186 4.560 4.740 0.010 0.000 0.269 78 N C -0.545 174.982 175.510 0.028 0.000 1.073 78 N CA 1.196 54.260 53.050 0.025 0.000 0.748 78 N CB -0.528 37.962 38.487 0.004 0.000 0.894 78 N HN 0.891 nan 8.380 nan 0.000 0.548 79 D N -0.983 119.443 120.400 0.043 0.000 4.049 79 D HA 0.149 4.796 4.640 0.010 0.000 0.241 79 D C 0.482 176.815 176.300 0.055 0.000 1.472 79 D CA 0.092 54.117 54.000 0.041 0.000 0.879 79 D CB -0.416 40.407 40.800 0.038 0.000 1.386 79 D HN 0.199 nan 8.370 nan 0.000 0.813 80 I N -0.054 120.548 120.570 0.052 0.000 3.334 80 I HA 0.145 4.321 4.170 0.010 0.000 0.282 80 I C 1.982 178.124 176.117 0.042 0.000 1.313 80 I CA 1.537 62.870 61.300 0.056 0.000 1.396 80 I CB -1.966 36.065 38.000 0.051 0.000 1.054 80 I HN 0.520 nan 8.210 nan 0.000 0.495 81 N N 0.384 119.105 118.700 0.035 0.000 2.376 81 N HA -0.063 4.683 4.740 0.010 0.000 0.177 81 N C 0.972 176.499 175.510 0.029 0.000 1.024 81 N CA 0.912 53.979 53.050 0.027 0.000 0.893 81 N CB -0.321 38.179 38.487 0.022 0.000 0.980 81 N HN 0.692 nan 8.380 nan 0.000 0.439 82 N N 0.745 119.468 118.700 0.039 0.000 2.898 82 N HA 0.254 5.001 4.740 0.010 0.000 0.245 82 N C -1.503 174.039 175.510 0.053 0.000 1.185 82 N CA -0.070 53.004 53.050 0.041 0.000 0.879 82 N CB 1.474 39.987 38.487 0.044 0.000 1.157 82 N HN 0.281 nan 8.380 nan 0.000 0.503 83 V N 1.897 121.836 119.914 0.041 0.000 2.407 83 V HA 0.353 4.479 4.120 0.010 0.000 0.278 83 V C -0.440 175.665 176.094 0.019 0.000 1.037 83 V CA -0.340 61.984 62.300 0.040 0.000 0.900 83 V CB 0.898 32.739 31.823 0.030 0.000 0.983 83 V HN 0.215 nan 8.190 nan 0.000 0.459 84 K N 4.365 124.770 120.400 0.008 0.000 2.213 84 K HA 0.584 4.910 4.320 0.010 0.000 0.270 84 K C -0.146 176.419 176.600 -0.059 0.000 1.002 84 K CA -0.118 56.154 56.287 -0.024 0.000 0.868 84 K CB 1.661 34.145 32.500 -0.028 0.000 1.093 84 K HN 0.814 nan 8.250 nan 0.000 0.454 85 T N 2.584 117.109 114.554 -0.049 0.000 2.929 85 T HA 0.521 4.877 4.350 0.010 0.000 0.284 85 T C -0.498 174.150 174.700 -0.086 0.000 1.014 85 T CA -0.808 61.260 62.100 -0.052 0.000 1.051 85 T CB 0.981 69.837 68.868 -0.019 0.000 1.028 85 T HN 0.324 nan 8.240 nan 0.000 0.485 86 R N 1.550 121.988 120.500 -0.102 0.000 2.510 86 R HA 0.448 4.795 4.340 0.010 0.000 0.287 86 R C -1.363 174.817 176.300 -0.200 0.000 1.084 86 R CA -0.522 55.455 56.100 -0.204 0.000 0.934 86 R CB 1.191 31.336 30.300 -0.259 0.000 1.201 86 R HN 0.594 nan 8.270 nan 0.000 0.431 87 I N 4.916 125.343 120.570 -0.238 0.000 2.306 87 I HA 0.271 4.448 4.170 0.010 0.000 0.288 87 I C -0.633 175.376 176.117 -0.180 0.000 1.036 87 I CA -0.418 60.793 61.300 -0.148 0.000 1.221 87 I CB 0.667 38.569 38.000 -0.165 0.000 1.385 87 I HN 0.479 nan 8.210 nan 0.000 0.472 88 Y N 3.625 123.944 120.300 0.032 0.000 2.453 88 Y HA 0.671 5.228 4.550 0.011 0.000 0.326 88 Y C 0.881 176.809 175.900 0.047 0.000 1.186 88 Y CA -0.754 57.368 58.100 0.037 0.000 1.200 88 Y CB 2.089 40.576 38.460 0.045 0.000 1.247 88 Y HN 0.495 nan 8.280 nan 0.000 0.482 89 G N 0.245 109.200 108.800 0.259 0.000 2.513 89 G HA2 0.370 4.337 3.960 0.010 0.000 0.317 89 G HA3 0.370 4.337 3.960 0.010 0.000 0.317 89 G C -1.369 173.621 174.900 0.150 0.000 1.277 89 G CA -0.686 44.513 45.100 0.165 0.000 0.955 89 G HN 0.921 nan 8.290 nan 0.000 0.484 90 C N 2.122 121.501 119.300 0.132 0.000 2.633 90 C HA 0.567 5.033 4.460 0.010 0.000 0.415 90 C C 1.568 176.652 174.990 0.156 0.000 1.393 90 C CA 0.759 59.859 59.018 0.137 0.000 1.700 90 C CB -0.234 27.578 27.740 0.120 0.000 2.541 90 C HN 1.019 nan 8.230 nan 0.000 0.603 91 K N 3.647 124.149 120.400 0.170 0.000 2.214 91 K HA 0.216 4.542 4.320 0.010 0.000 0.201 91 K C 0.858 177.612 176.600 0.257 0.000 1.049 91 K CA 1.530 57.919 56.287 0.171 0.000 0.978 91 K CB -0.120 32.458 32.500 0.129 0.000 0.842 91 K HN 1.032 nan 8.250 nan 0.000 0.474 92 H N -1.021 118.144 119.070 0.157 0.000 3.120 92 H HA 0.392 4.954 4.556 0.010 0.000 0.314 92 H C -2.185 173.278 175.328 0.225 0.000 1.151 92 H CA -1.439 54.699 56.048 0.149 0.000 1.404 92 H CB 0.541 30.333 29.762 0.051 0.000 2.031 92 H HN 0.280 nan 8.280 nan 0.000 0.513 93 F N 2.933 122.681 119.950 -0.336 0.000 2.547 93 F HA 0.636 5.169 4.527 0.010 0.000 0.316 93 F C -0.025 175.599 175.800 -0.293 0.000 1.121 93 F CA -0.364 57.540 58.000 -0.159 0.000 0.911 93 F CB 1.218 40.192 39.000 -0.044 0.000 1.179 93 F HN 0.487 nan 8.300 nan 0.000 0.443 94 S N 3.353 119.007 115.700 -0.077 0.000 2.414 94 S HA 0.888 5.364 4.470 0.010 0.000 0.267 94 S C -0.284 174.263 174.600 -0.090 0.000 1.165 94 S CA 0.058 58.181 58.200 -0.127 0.000 1.028 94 S CB 1.397 64.612 63.200 0.025 0.000 1.154 94 S HN 2.016 nan 8.310 nan 0.000 0.472 95 V N -1.711 118.144 119.914 -0.097 0.000 2.845 95 V HA 0.468 4.595 4.120 0.010 0.000 0.267 95 V C -1.258 174.754 176.094 -0.136 0.000 1.866 95 V CA 0.434 62.658 62.300 -0.127 0.000 0.887 95 V CB 0.709 32.418 31.823 -0.191 0.000 1.379 95 V HN 1.757 nan 8.190 nan 0.000 0.420 96 S N 0.677 116.301 115.700 -0.128 0.000 2.479 96 S HA 0.512 4.988 4.470 0.010 0.000 0.348 96 S C -0.575 173.992 174.600 -0.055 0.000 0.683 96 S CA 0.362 58.506 58.200 -0.093 0.000 1.479 96 S CB -0.596 62.554 63.200 -0.084 0.000 1.785 96 S HN 2.481 nan 8.310 nan 0.000 0.412 97 V N -0.922 118.970 119.914 -0.036 0.000 0.995 97 V HA 0.290 4.417 4.120 0.010 0.000 0.143 97 V C -0.110 175.979 176.094 -0.008 0.000 0.833 97 V CA 0.975 63.264 62.300 -0.019 0.000 2.939 97 V CB -1.475 30.338 31.823 -0.017 0.000 0.381 97 V HN 2.951 nan 8.190 nan 0.000 0.097 98 D N -1.623 118.776 120.400 -0.001 0.000 9.936 98 D HA 0.442 5.088 4.640 0.010 0.000 0.297 98 D C 0.446 176.751 176.300 0.007 0.000 2.809 98 D CA 1.296 55.300 54.000 0.007 0.000 2.577 98 D CB -1.297 39.511 40.800 0.013 0.000 1.078 98 D HN 2.609 nan 8.370 nan 0.000 0.807 99 S N 0.094 115.799 115.700 0.009 0.000 2.805 99 S HA 0.543 5.019 4.470 0.010 0.000 0.230 99 S C 1.902 176.508 174.600 0.010 0.000 0.968 99 S CA 2.376 60.581 58.200 0.008 0.000 0.976 99 S CB -0.731 62.474 63.200 0.009 0.000 0.787 99 S HN 2.307 nan 8.310 nan 0.000 0.533 100 K N -1.942 118.465 120.400 0.012 0.000 1.577 100 K HA 0.231 4.557 4.320 0.010 0.000 0.091 100 K C 1.139 177.750 176.600 0.019 0.000 2.077 100 K CA 1.008 57.303 56.287 0.014 0.000 0.857 100 K CB -1.758 30.750 32.500 0.012 0.000 2.688 100 K HN 0.945 nan 8.250 nan 0.000 0.473 101 G N -0.547 108.267 108.800 0.022 0.000 2.613 101 G HA2 0.576 4.542 3.960 0.010 0.000 0.218 101 G HA3 0.576 4.542 3.960 0.010 0.000 0.218 101 G C 0.611 175.538 174.900 0.045 0.000 1.508 101 G CA 1.758 46.877 45.100 0.032 0.000 0.788 101 G HN 1.698 nan 8.290 nan 0.000 0.603 102 D N -3.582 116.843 120.400 0.042 0.000 3.293 102 D HA 0.563 5.209 4.640 0.010 0.000 0.305 102 D C -0.317 176.006 176.300 0.038 0.000 1.054 102 D CA 0.924 54.954 54.000 0.050 0.000 0.709 102 D CB -0.684 40.189 40.800 0.123 0.000 1.466 102 D HN 1.496 nan 8.370 nan 0.000 0.499 103 N N -2.037 116.672 118.700 0.014 0.000 3.369 103 N HA 0.834 5.580 4.740 0.010 0.000 0.384 103 N C 2.005 177.468 175.510 -0.079 0.000 1.234 103 N CA 1.598 54.641 53.050 -0.011 0.000 0.821 103 N CB -0.898 37.587 38.487 -0.002 0.000 2.656 103 N HN 2.624 nan 8.380 nan 0.000 0.403 104 I N 0.774 121.291 120.570 -0.088 0.000 2.732 104 I HA 0.083 4.259 4.170 0.010 0.000 0.127 104 I C 0.408 176.406 176.117 -0.198 0.000 0.882 104 I CA 0.872 62.097 61.300 -0.125 0.000 2.786 104 I CB -2.045 35.916 38.000 -0.065 0.000 0.553 104 I HN 0.732 nan 8.210 nan 0.000 0.352 105 I N 5.554 125.885 120.570 -0.397 0.000 2.339 105 I HA 0.686 4.863 4.170 0.010 0.000 0.290 105 I C 0.589 176.542 176.117 -0.272 0.000 0.994 105 I CA -0.341 60.703 61.300 -0.427 0.000 1.191 105 I CB 1.593 39.035 38.000 -0.928 0.000 1.343 105 I HN 0.977 nan 8.210 nan 0.000 0.458 106 A N 8.096 130.892 122.820 -0.040 0.000 2.291 106 A HA 0.702 5.028 4.320 0.010 0.000 0.311 106 A C -0.856 176.832 177.584 0.175 0.000 1.224 106 A CA -0.429 51.644 52.037 0.060 0.000 0.821 106 A CB 0.892 19.926 19.000 0.056 0.000 1.172 106 A HN 0.749 nan 8.150 nan 0.000 0.494 107 I N 1.840 122.525 120.570 0.191 0.000 2.406 107 I HA 0.340 4.517 4.170 0.010 0.000 0.290 107 I C -0.501 175.712 176.117 0.160 0.000 0.999 107 I CA -0.439 61.000 61.300 0.232 0.000 1.124 107 I CB 1.394 39.518 38.000 0.206 0.000 1.289 107 I HN 0.580 nan 8.210 nan 0.000 0.441 108 E N 7.060 127.371 120.200 0.185 0.000 2.180 108 E HA 0.228 4.584 4.350 0.010 0.000 0.283 108 E C -0.946 175.689 176.600 0.059 0.000 1.061 108 E CA -0.579 55.883 56.400 0.102 0.000 0.861 108 E CB 1.291 31.062 29.700 0.118 0.000 1.056 108 E HN 0.368 nan 8.360 nan 0.000 0.407 109 L N 1.989 123.181 121.223 -0.052 0.000 2.375 109 L HA 0.562 4.908 4.340 0.010 0.000 0.271 109 L C 0.859 177.687 176.870 -0.070 0.000 1.107 109 L CA -0.010 54.748 54.840 -0.137 0.000 0.806 109 L CB 1.421 43.157 42.059 -0.538 0.000 1.146 109 L HN 0.550 nan 8.230 nan 0.000 0.447 110 G N -0.788 108.067 108.800 0.092 0.000 2.673 110 G HA2 0.505 4.471 3.960 0.010 0.000 0.292 110 G HA3 0.505 4.471 3.960 0.010 0.000 0.292 110 G C -0.917 174.105 174.900 0.204 0.000 1.450 110 G CA -0.406 44.787 45.100 0.156 0.000 0.837 110 G HN 0.647 nan 8.290 nan 0.000 0.505 111 T N -0.364 114.233 114.554 0.072 0.000 2.902 111 T HA 0.209 4.565 4.350 0.010 0.000 0.301 111 T C 1.686 176.239 174.700 -0.244 0.000 1.012 111 T CA -0.323 61.663 62.100 -0.190 0.000 1.151 111 T CB 0.673 69.168 68.868 -0.621 0.000 0.946 111 T HN 0.378 nan 8.240 nan 0.000 0.542 112 I N 2.521 123.051 120.570 -0.067 0.000 2.335 112 I HA -0.232 3.945 4.170 0.010 0.000 0.251 112 I C 2.493 178.650 176.117 0.068 0.000 1.129 112 I CA 1.204 62.552 61.300 0.081 0.000 1.402 112 I CB -0.564 37.577 38.000 0.235 0.000 1.069 112 I HN 0.800 nan 8.210 nan 0.000 0.424 113 H N 0.265 119.394 119.070 0.099 0.000 2.353 113 H HA -0.010 4.552 4.556 0.011 0.000 0.298 113 H C 1.617 176.988 175.328 0.071 0.000 1.103 113 H CA 0.860 56.896 56.048 -0.020 0.000 1.293 113 H CB -1.156 28.598 29.762 -0.014 0.000 1.372 113 H HN 0.245 nan 8.280 nan 0.000 0.501 114 S N 0.199 115.919 115.700 0.033 0.000 2.625 114 S HA 0.318 4.794 4.470 0.010 0.000 0.262 114 S C 1.710 176.337 174.600 0.045 0.000 1.223 114 S CA 0.041 58.284 58.200 0.071 0.000 0.993 114 S CB 1.200 64.429 63.200 0.048 0.000 1.051 114 S HN 0.487 nan 8.310 nan 0.000 0.562 115 I N -0.816 119.788 120.570 0.057 0.000 4.270 115 I HA -0.402 3.774 4.170 0.010 0.000 0.084 115 I C 1.689 177.835 176.117 0.048 0.000 0.554 115 I CA 1.807 63.142 61.300 0.059 0.000 1.128 115 I CB -1.072 36.968 38.000 0.065 0.000 1.004 115 I HN 0.649 nan 8.210 nan 0.000 0.177 116 E N 1.160 121.381 120.200 0.034 0.000 2.347 116 E HA -0.093 4.263 4.350 0.010 0.000 0.196 116 E C 0.768 177.373 176.600 0.008 0.000 1.008 116 E CA 0.773 57.178 56.400 0.008 0.000 0.852 116 E CB -0.275 29.409 29.700 -0.026 0.000 0.783 116 E HN 0.655 nan 8.360 nan 0.000 0.505 117 N N 1.448 120.173 118.700 0.040 0.000 2.701 117 N HA -0.183 4.563 4.740 0.010 0.000 0.257 117 N C -0.468 175.054 175.510 0.020 0.000 0.969 117 N CA -0.405 52.678 53.050 0.054 0.000 0.786 117 N CB -0.529 37.987 38.487 0.048 0.000 0.917 117 N HN 0.107 nan 8.380 nan 0.000 0.541 118 L N 1.191 122.403 121.223 -0.018 0.000 2.380 118 L HA 0.221 4.568 4.340 0.010 0.000 0.273 118 L C 0.325 177.121 176.870 -0.124 0.000 1.138 118 L CA 0.241 55.011 54.840 -0.117 0.000 0.832 118 L CB 1.077 42.993 42.059 -0.238 0.000 1.124 118 L HN 0.213 nan 8.230 nan 0.000 0.454 119 K N 4.537 124.857 120.400 -0.135 0.000 2.211 119 K HA 0.308 4.635 4.320 0.010 0.000 0.275 119 K C -0.888 175.633 176.600 -0.131 0.000 1.024 119 K CA -0.520 55.732 56.287 -0.057 0.000 0.887 119 K CB 0.852 33.337 32.500 -0.024 0.000 1.084 119 K HN 0.379 nan 8.250 nan 0.000 0.463 120 F N 0.599 120.633 119.950 0.139 0.000 2.348 120 F HA 0.442 4.975 4.527 0.010 0.000 0.308 120 F C 1.427 177.297 175.800 0.116 0.000 1.175 120 F CA 0.225 58.338 58.000 0.189 0.000 1.080 120 F CB 1.613 40.832 39.000 0.366 0.000 1.341 120 F HN 0.705 nan 8.300 nan 0.000 0.518 121 G N 0.847 109.873 108.800 0.378 0.000 5.061 121 G HA2 0.414 4.380 3.960 0.010 0.000 0.213 121 G HA3 0.414 4.380 3.960 0.010 0.000 0.213 121 G C -1.284 173.692 174.900 0.127 0.000 1.463 121 G CA -0.744 44.458 45.100 0.171 0.000 0.617 121 G HN 0.698 nan 8.290 nan 0.000 0.289 122 R N -0.700 119.909 120.500 0.182 0.000 2.692 122 R HA 0.725 5.071 4.340 0.010 0.000 0.269 122 R C -3.285 172.933 176.300 -0.136 0.000 1.030 122 R CA -1.721 54.344 56.100 -0.059 0.000 0.882 122 R CB 1.692 31.851 30.300 -0.235 0.000 1.250 122 R HN 0.030 nan 8.270 nan 0.000 0.465 123 P HA 0.228 nan 4.420 nan 0.000 0.276 123 P C -0.989 175.930 177.300 -0.635 0.000 1.252 123 P CA -0.213 62.757 63.100 -0.216 0.000 0.802 123 P CB 0.831 32.414 31.700 -0.195 0.000 1.035 124 F N -0.742 119.006 119.950 -0.337 0.000 2.022 124 F HA 0.446 4.979 4.527 0.011 0.000 0.211 124 F C 0.164 175.390 175.800 -0.957 0.000 1.278 124 F CA 0.147 57.762 58.000 -0.641 0.000 1.261 124 F CB 0.282 39.048 39.000 -0.391 0.000 1.929 124 F HN 0.095 nan 8.300 nan 0.000 0.136 125 F N -0.484 119.567 119.950 0.168 0.000 2.629 125 F HA 0.450 4.983 4.527 0.010 0.000 0.316 125 F C -2.105 173.735 175.800 0.068 0.000 1.081 125 F CA -1.833 56.219 58.000 0.087 0.000 0.954 125 F CB 0.575 39.614 39.000 0.065 0.000 1.337 125 F HN -0.135 nan 8.300 nan 0.000 0.474 126 P HA -0.025 nan 4.420 nan 0.000 0.242 126 P C -0.745 176.600 177.300 0.075 0.000 1.197 126 P CA 0.994 64.153 63.100 0.099 0.000 0.765 126 P CB 0.164 32.006 31.700 0.236 0.000 0.936 127 D N -0.731 119.773 120.400 0.174 0.000 2.414 127 D HA 0.370 5.016 4.640 0.010 0.000 0.232 127 D C 1.134 177.512 176.300 0.131 0.000 1.070 127 D CA -0.632 53.441 54.000 0.121 0.000 0.839 127 D CB 1.204 42.052 40.800 0.079 0.000 1.079 127 D HN -0.173 nan 8.370 nan 0.000 0.521 128 A N 3.675 126.564 122.820 0.115 0.000 1.873 128 A HA -0.106 4.220 4.320 0.010 0.000 0.218 128 A C 2.089 179.746 177.584 0.122 0.000 1.193 128 A CA 2.148 54.292 52.037 0.179 0.000 0.629 128 A CB -1.282 17.770 19.000 0.086 0.000 0.826 128 A HN 0.664 nan 8.150 nan 0.000 0.447 129 G N -0.831 108.005 108.800 0.059 0.000 2.556 129 G HA2 -0.351 3.615 3.960 0.010 0.000 0.220 129 G HA3 -0.351 3.615 3.960 0.010 0.000 0.220 129 G C 1.511 176.398 174.900 -0.022 0.000 1.156 129 G CA 1.373 46.483 45.100 0.015 0.000 0.766 129 G HN 0.688 nan 8.290 nan 0.000 0.583 130 E N -0.090 120.077 120.200 -0.055 0.000 2.072 130 E HA -0.072 4.285 4.350 0.010 0.000 0.191 130 E C 2.801 179.382 176.600 -0.032 0.000 0.985 130 E CA 0.960 57.247 56.400 -0.187 0.000 0.801 130 E CB -0.052 29.371 29.700 -0.462 0.000 0.750 130 E HN 0.394 nan 8.360 nan 0.000 0.452 131 S N 0.427 116.201 115.700 0.124 0.000 2.368 131 S HA -0.144 4.333 4.470 0.010 0.000 0.225 131 S C 1.911 176.369 174.600 -0.236 0.000 1.030 131 S CA 1.004 59.219 58.200 0.025 0.000 0.999 131 S CB -0.193 62.856 63.200 -0.252 0.000 0.844 131 S HN 0.287 nan 8.310 nan 0.000 0.459 132 I N 1.466 121.974 120.570 -0.103 0.000 2.179 132 I HA -0.240 3.936 4.170 0.010 0.000 0.242 132 I C 2.328 178.424 176.117 -0.036 0.000 1.088 132 I CA 1.275 62.582 61.300 0.012 0.000 1.357 132 I CB -0.387 37.683 38.000 0.117 0.000 1.051 132 I HN 0.241 nan 8.210 nan 0.000 0.409 133 K N 0.282 120.652 120.400 -0.049 0.000 2.097 133 K HA -0.162 4.164 4.320 0.010 0.000 0.205 133 K C 2.099 178.669 176.600 -0.050 0.000 1.050 133 K CA 0.946 57.193 56.287 -0.066 0.000 0.938 133 K CB -0.182 32.276 32.500 -0.070 0.000 0.718 133 K HN 0.232 nan 8.250 nan 0.000 0.442 134 E N 1.045 121.251 120.200 0.010 0.000 2.110 134 E HA -0.131 4.225 4.350 0.010 0.000 0.193 134 E C 1.981 178.614 176.600 0.055 0.000 0.988 134 E CA 1.188 57.660 56.400 0.120 0.000 0.804 134 E CB 0.011 29.956 29.700 0.409 0.000 0.745 134 E HN 0.312 nan 8.360 nan 0.000 0.458 135 M N -0.089 119.432 119.600 -0.131 0.000 2.077 135 M HA -0.155 4.332 4.480 0.010 0.000 0.261 135 M C 2.441 178.647 176.300 -0.155 0.000 1.070 135 M CA 1.233 56.378 55.300 -0.258 0.000 1.125 135 M CB -0.259 32.029 32.600 -0.519 0.000 1.339 135 M HN 0.076 nan 8.290 nan 0.000 0.409 136 L N -0.677 120.349 121.223 -0.329 0.000 2.083 136 L HA -0.131 4.215 4.340 0.010 0.000 0.209 136 L C 2.590 179.402 176.870 -0.097 0.000 1.083 136 L CA 1.205 55.841 54.840 -0.340 0.000 0.752 136 L CB -1.244 40.593 42.059 -0.371 0.000 0.899 136 L HN 0.443 nan 8.230 nan 0.000 0.433 137 G N -0.529 108.243 108.800 -0.048 0.000 2.432 137 G HA2 -0.170 3.796 3.960 0.010 0.000 0.219 137 G HA3 -0.170 3.796 3.960 0.010 0.000 0.219 137 G C 1.526 176.437 174.900 0.017 0.000 1.135 137 G CA 0.816 45.920 45.100 0.007 0.000 0.767 137 G HN 0.235 nan 8.290 nan 0.000 0.550 138 V N 1.332 121.270 119.914 0.039 0.000 2.788 138 V HA 0.004 4.130 4.120 0.010 0.000 0.251 138 V C 2.564 178.638 176.094 -0.034 0.000 1.068 138 V CA 0.585 62.929 62.300 0.073 0.000 1.090 138 V CB -0.083 31.896 31.823 0.259 0.000 0.710 138 V HN 0.278 nan 8.190 nan 0.000 0.467 139 I N -0.846 119.633 120.570 -0.152 0.000 2.500 139 I HA -0.068 4.108 4.170 0.010 0.000 0.252 139 I C 0.931 176.680 176.117 -0.614 0.000 1.142 139 I CA 1.462 62.499 61.300 -0.438 0.000 1.451 139 I CB -0.717 36.858 38.000 -0.709 0.000 1.093 139 I HN 0.337 nan 8.210 nan 0.000 0.430 140 Y N 1.370 121.588 120.300 -0.137 0.000 2.602 140 Y HA 0.319 4.875 4.550 0.010 0.000 0.373 140 Y C 1.647 177.446 175.900 -0.169 0.000 0.960 140 Y CA -0.563 57.421 58.100 -0.194 0.000 1.281 140 Y CB -0.274 38.052 38.460 -0.224 0.000 1.308 140 Y HN 0.135 nan 8.280 nan 0.000 0.595 141 Q N -0.190 119.588 119.800 -0.037 0.000 2.083 141 Q HA -0.087 4.259 4.340 0.010 0.000 0.198 141 Q C 0.308 176.278 176.000 -0.049 0.000 0.969 141 Q CA 1.355 57.141 55.803 -0.029 0.000 0.838 141 Q CB 0.245 28.966 28.738 -0.027 0.000 0.900 141 Q HN 0.455 nan 8.270 nan 0.000 0.436 142 D N -0.113 120.226 120.400 -0.101 0.000 2.388 142 D HA 0.116 4.762 4.640 0.010 0.000 0.221 142 D C 0.319 176.370 176.300 -0.416 0.000 1.133 142 D CA 0.174 54.099 54.000 -0.125 0.000 0.831 142 D CB 0.474 41.230 40.800 -0.074 0.000 0.962 142 D HN 0.129 nan 8.370 nan 0.000 0.502 143 R N -0.507 119.684 120.500 -0.515 0.000 2.548 143 R HA 0.059 4.405 4.340 0.010 0.000 0.449 143 R C 1.287 177.310 176.300 -0.462 0.000 0.928 143 R CA -0.004 55.400 56.100 -1.159 0.000 1.107 143 R CB 0.108 29.844 30.300 -0.941 0.000 1.557 143 R HN -0.139 nan 8.270 nan 0.000 0.584 144 T N 0.753 115.205 114.554 -0.171 0.000 2.837 144 T HA -0.145 4.211 4.350 0.010 0.000 0.266 144 T C 1.337 175.970 174.700 -0.111 0.000 1.077 144 T CA 1.469 63.523 62.100 -0.076 0.000 1.133 144 T CB -0.059 68.809 68.868 0.000 0.000 0.830 144 T HN 0.287 nan 8.240 nan 0.000 0.512 145 L N -0.386 120.793 121.223 -0.074 0.000 2.529 145 L HA 0.251 4.598 4.340 0.010 0.000 0.223 145 L C 2.148 178.790 176.870 -0.381 0.000 1.113 145 L CA 0.225 55.017 54.840 -0.080 0.000 0.861 145 L CB -0.132 42.065 42.059 0.231 0.000 1.012 145 L HN 0.291 nan 8.230 nan 0.000 0.461 146 L N -0.691 120.161 121.223 -0.618 0.000 2.375 146 L HA 0.025 4.372 4.340 0.010 0.000 0.215 146 L C 1.546 177.880 176.870 -0.893 0.000 1.108 146 L CA 0.084 54.440 54.840 -0.807 0.000 0.830 146 L CB -0.367 41.187 42.059 -0.842 0.000 0.959 146 L HN 0.251 nan 8.230 nan 0.000 0.457 147 T N 1.023 114.994 114.554 -0.971 0.000 2.937 147 T HA 0.114 4.470 4.350 0.010 0.000 0.316 147 T C -1.905 172.536 174.700 -0.431 0.000 1.079 147 T CA -1.137 60.456 62.100 -0.845 0.000 1.131 147 T CB 0.712 69.349 68.868 -0.384 0.000 1.000 147 T HN 0.008 nan 8.240 nan 0.000 0.549 148 P HA 0.462 nan 4.420 nan 0.000 0.282 148 P C -0.894 176.319 177.300 -0.145 0.000 1.287 148 P CA -0.765 62.221 63.100 -0.190 0.000 0.792 148 P CB 0.586 32.207 31.700 -0.132 0.000 1.163 149 A N 0.637 123.391 122.820 -0.109 0.000 2.425 149 A HA 0.452 4.779 4.320 0.010 0.000 0.249 149 A C 0.262 177.789 177.584 -0.095 0.000 1.084 149 A CA -0.349 51.634 52.037 -0.090 0.000 0.781 149 A CB -0.674 18.284 19.000 -0.070 0.000 1.019 149 A HN 0.435 nan 8.150 nan 0.000 0.490 150 I N 2.468 122.985 120.570 -0.088 0.000 2.437 150 I HA 0.179 4.356 4.170 0.010 0.000 0.279 150 I C -0.988 175.079 176.117 -0.082 0.000 1.028 150 I CA -0.526 60.720 61.300 -0.090 0.000 1.142 150 I CB 1.360 39.311 38.000 -0.082 0.000 1.266 150 I HN 0.604 nan 8.210 nan 0.000 0.461 151 N N 5.815 124.454 118.700 -0.101 0.000 2.589 151 N HA 0.592 5.338 4.740 0.010 0.000 0.232 151 N C -0.420 175.036 175.510 -0.091 0.000 1.015 151 N CA -0.286 52.714 53.050 -0.084 0.000 0.931 151 N CB 1.575 40.012 38.487 -0.082 0.000 1.150 151 N HN 0.647 nan 8.380 nan 0.000 0.512 152 A N 1.746 124.531 122.820 -0.059 0.000 2.330 152 A HA 0.848 5.174 4.320 0.010 0.000 0.329 152 A C 0.034 177.610 177.584 -0.013 0.000 1.135 152 A CA -0.808 51.204 52.037 -0.042 0.000 0.817 152 A CB 0.722 19.701 19.000 -0.035 0.000 1.269 152 A HN 0.677 nan 8.150 nan 0.000 0.469 153 I N -1.581 118.994 120.570 0.008 0.000 3.436 153 I HA 0.517 4.693 4.170 0.010 0.000 0.296 153 I C -0.218 175.918 176.117 0.032 0.000 1.143 153 I CA -1.053 60.263 61.300 0.027 0.000 1.009 153 I CB 2.035 40.066 38.000 0.052 0.000 1.301 153 I HN 0.654 nan 8.210 nan 0.000 0.503 154 N N 1.505 120.231 118.700 0.044 0.000 2.589 154 N HA 0.578 5.325 4.740 0.010 0.000 0.232 154 N C -1.106 174.453 175.510 0.081 0.000 1.015 154 N CA -0.362 52.721 53.050 0.055 0.000 0.931 154 N CB 0.963 39.480 38.487 0.051 0.000 1.150 154 N HN 0.797 nan 8.380 nan 0.000 0.512 155 A N 3.394 126.264 122.820 0.084 0.000 2.318 155 A HA 0.264 4.590 4.320 0.010 0.000 0.324 155 A C -1.130 176.527 177.584 0.121 0.000 1.170 155 A CA -0.568 51.530 52.037 0.101 0.000 0.810 155 A CB 0.566 19.606 19.000 0.067 0.000 1.198 155 A HN 0.760 nan 8.150 nan 0.000 0.484 156 Y N 2.342 122.671 120.300 0.047 0.000 2.326 156 Y HA 0.527 5.083 4.550 0.011 0.000 0.333 156 Y C -0.356 175.578 175.900 0.057 0.000 1.240 156 Y CA 0.471 58.605 58.100 0.057 0.000 1.365 156 Y CB 0.859 39.344 38.460 0.041 0.000 1.289 156 Y HN 0.518 nan 8.280 nan 0.000 0.548 157 V N 5.849 125.132 119.914 -1.051 0.000 3.023 157 V HA 0.243 4.370 4.120 0.010 0.000 0.294 157 V C -2.532 173.113 176.094 -0.749 0.000 1.324 157 V CA -1.889 60.031 62.300 -0.632 0.000 0.979 157 V CB 2.193 33.909 31.823 -0.179 0.000 1.093 157 V HN 0.695 nan 8.190 nan 0.000 0.434 158 P HA 0.024 nan 4.420 nan 0.000 0.262 158 P C -0.607 176.699 177.300 0.010 0.000 1.182 158 P CA 0.215 63.286 63.100 -0.049 0.000 0.761 158 P CB 0.306 32.063 31.700 0.094 0.000 0.795 159 D N 4.575 125.001 120.400 0.044 0.000 2.608 159 D HA 0.053 4.699 4.640 0.010 0.000 0.224 159 D C -0.169 176.169 176.300 0.064 0.000 1.123 159 D CA -0.128 53.912 54.000 0.067 0.000 1.030 159 D CB -0.740 40.108 40.800 0.080 0.000 1.093 159 D HN 0.086 nan 8.370 nan 0.000 0.497 160 I N -0.844 119.777 120.570 0.086 0.000 2.648 160 I HA 0.672 4.848 4.170 0.010 0.000 0.304 160 I C -2.761 173.423 176.117 0.111 0.000 1.009 160 I CA -2.741 58.596 61.300 0.062 0.000 1.114 160 I CB 0.628 38.643 38.000 0.026 0.000 1.293 160 I HN -0.160 nan 8.210 nan 0.000 0.449 161 P HA 0.049 nan 4.420 nan 0.000 0.267 161 P C -1.072 176.359 177.300 0.217 0.000 1.200 161 P CA 0.118 63.288 63.100 0.118 0.000 0.772 161 P CB 0.343 32.059 31.700 0.027 0.000 0.855 162 W N 2.876 124.261 121.300 0.143 0.000 2.529 162 W HA 0.284 4.950 4.660 0.010 0.000 0.321 162 W C 0.020 176.621 176.519 0.138 0.000 1.047 162 W CA -0.481 56.912 57.345 0.081 0.000 1.216 162 W CB 1.895 31.343 29.460 -0.021 0.000 1.357 162 W HN 0.421 nan 8.180 nan 0.000 0.489 163 T N 0.663 114.862 114.554 -0.592 0.000 3.040 163 T HA 0.138 4.494 4.350 0.010 0.000 0.266 163 T C 0.456 174.965 174.700 -0.319 0.000 1.005 163 T CA 0.011 61.922 62.100 -0.315 0.000 0.906 163 T CB 0.610 69.316 68.868 -0.269 0.000 1.082 163 T HN 0.207 nan 8.240 nan 0.000 0.531 164 S N 1.389 116.732 115.700 -0.596 0.000 2.702 164 S HA 0.667 5.144 4.470 0.010 0.000 0.272 164 S C 0.312 175.159 174.600 0.412 0.000 1.068 164 S CA -0.061 58.083 58.200 -0.094 0.000 0.964 164 S CB 1.031 64.147 63.200 -0.141 0.000 1.307 164 S HN 0.669 nan 8.310 nan 0.000 0.567 165 T N -0.255 114.564 114.554 0.443 0.000 2.816 165 T HA 0.328 4.685 4.350 0.010 0.000 0.282 165 T C 0.889 175.971 174.700 0.636 0.000 0.993 165 T CA -0.266 62.132 62.100 0.496 0.000 0.994 165 T CB 0.212 69.262 68.868 0.303 0.000 1.025 165 T HN 0.507 nan 8.240 nan 0.000 0.529 166 F N 1.583 121.787 119.950 0.423 0.000 2.146 166 F HA 0.046 4.579 4.527 0.010 0.000 0.298 166 F C 2.116 178.045 175.800 0.216 0.000 1.096 166 F CA 1.397 59.551 58.000 0.258 0.000 1.275 166 F CB -0.659 38.487 39.000 0.243 0.000 1.008 166 F HN 0.664 nan 8.300 nan 0.000 0.480 167 E N 0.238 120.485 120.200 0.079 0.000 2.204 167 E HA -0.190 4.166 4.350 0.010 0.000 0.195 167 E C 1.743 178.339 176.600 -0.007 0.000 0.990 167 E CA 1.402 57.785 56.400 -0.028 0.000 0.821 167 E CB -0.485 29.302 29.700 0.146 0.000 0.750 167 E HN 0.420 nan 8.360 nan 0.000 0.477 168 N N -0.669 118.121 118.700 0.150 0.000 2.207 168 N HA -0.102 4.644 4.740 0.010 0.000 0.182 168 N C 1.362 177.003 175.510 0.218 0.000 1.020 168 N CA 0.610 53.820 53.050 0.267 0.000 0.858 168 N CB -0.242 38.513 38.487 0.446 0.000 0.991 168 N HN 0.209 nan 8.380 nan 0.000 0.427 169 Y N 1.213 121.441 120.300 -0.119 0.000 2.241 169 Y HA -0.165 4.391 4.550 0.010 0.000 0.286 169 Y C 1.698 177.292 175.900 -0.510 0.000 1.166 169 Y CA 1.403 58.951 58.100 -0.920 0.000 1.203 169 Y CB -0.108 37.552 38.460 -1.333 0.000 0.977 169 Y HN 0.073 nan 8.280 nan 0.000 0.529 170 L N -1.157 119.813 121.223 -0.423 0.000 2.056 170 L HA -0.222 4.125 4.340 0.010 0.000 0.207 170 L C 2.455 179.195 176.870 -0.217 0.000 1.078 170 L CA 1.429 56.061 54.840 -0.348 0.000 0.749 170 L CB -0.802 41.076 42.059 -0.301 0.000 0.901 170 L HN 0.177 nan 8.230 nan 0.000 0.433 171 S N -0.580 115.057 115.700 -0.105 0.000 2.356 171 S HA -0.256 4.220 4.470 0.010 0.000 0.223 171 S C 1.878 176.455 174.600 -0.037 0.000 1.032 171 S CA 1.396 59.581 58.200 -0.025 0.000 1.005 171 S CB -0.606 62.627 63.200 0.054 0.000 0.867 171 S HN 0.401 nan 8.310 nan 0.000 0.449 172 Y N 2.900 123.106 120.300 -0.157 0.000 2.114 172 Y HA -0.225 4.331 4.550 0.010 0.000 0.282 172 Y C 2.233 177.972 175.900 -0.268 0.000 1.165 172 Y CA 1.244 59.257 58.100 -0.145 0.000 1.148 172 Y CB -0.802 37.556 38.460 -0.169 0.000 0.972 172 Y HN 0.034 nan 8.280 nan 0.000 0.504 173 V N 1.091 120.704 119.914 -0.502 0.000 2.287 173 V HA -0.343 3.783 4.120 0.010 0.000 0.248 173 V C 2.492 178.408 176.094 -0.296 0.000 1.053 173 V CA 2.351 64.359 62.300 -0.486 0.000 1.027 173 V CB -0.692 30.879 31.823 -0.420 0.000 0.646 173 V HN 0.365 nan 8.190 nan 0.000 0.447 174 R N 0.561 120.940 120.500 -0.201 0.000 2.139 174 R HA -0.204 4.142 4.340 0.010 0.000 0.243 174 R C 1.756 177.947 176.300 -0.183 0.000 1.145 174 R CA 1.816 57.833 56.100 -0.139 0.000 0.976 174 R CB -0.205 30.051 30.300 -0.074 0.000 0.866 174 R HN 0.828 nan 8.270 nan 0.000 0.449 175 E N -0.896 119.181 120.200 -0.205 0.000 2.624 175 E HA 0.110 4.466 4.350 0.010 0.000 0.210 175 E C 0.648 177.123 176.600 -0.208 0.000 0.997 175 E CA -0.083 56.198 56.400 -0.197 0.000 0.999 175 E CB 0.940 30.543 29.700 -0.161 0.000 1.040 175 E HN 0.007 nan 8.360 nan 0.000 0.469 176 V N -0.311 119.432 119.914 -0.285 0.000 3.180 176 V HA 0.258 4.384 4.120 0.010 0.000 0.246 176 V C 0.927 176.901 176.094 -0.200 0.000 1.545 176 V CA 0.248 62.380 62.300 -0.280 0.000 1.138 176 V CB 0.683 32.162 31.823 -0.573 0.000 0.978 176 V HN 0.373 nan 8.190 nan 0.000 0.437 177 A N 1.088 123.766 122.820 -0.236 0.000 2.483 177 A HA 0.531 4.857 4.320 0.010 0.000 0.238 177 A C -0.703 176.894 177.584 0.022 0.000 1.070 177 A CA 0.505 52.474 52.037 -0.114 0.000 0.770 177 A CB 0.355 19.280 19.000 -0.125 0.000 1.008 177 A HN 0.385 nan 8.150 nan 0.000 0.497 178 L N 2.264 123.548 121.223 0.103 0.000 2.471 178 L HA 0.590 4.937 4.340 0.010 0.000 0.263 178 L C 0.434 177.399 176.870 0.158 0.000 0.985 178 L CA 0.033 54.968 54.840 0.159 0.000 0.868 178 L CB 0.928 43.117 42.059 0.216 0.000 1.203 178 L HN 0.954 nan 8.230 nan 0.000 0.429 179 A N 4.353 127.249 122.820 0.127 0.000 2.583 179 A HA 0.270 4.596 4.320 0.010 0.000 0.249 179 A C 0.256 177.906 177.584 0.111 0.000 1.035 179 A CA 0.151 52.255 52.037 0.111 0.000 0.777 179 A CB -0.482 18.575 19.000 0.096 0.000 0.942 179 A HN 0.596 nan 8.150 nan 0.000 0.516 180 V N 4.035 124.010 119.914 0.101 0.000 2.655 180 V HA 0.427 4.553 4.120 0.010 0.000 0.300 180 V C 1.759 177.893 176.094 0.065 0.000 1.044 180 V CA 1.224 63.571 62.300 0.079 0.000 1.095 180 V CB -0.148 31.718 31.823 0.071 0.000 0.952 180 V HN 1.998 nan 8.190 nan 0.000 0.485 181 G N 4.130 112.963 108.800 0.056 0.000 5.426 181 G HA2 -0.406 3.561 3.960 0.010 0.000 0.297 181 G HA3 -0.406 3.561 3.960 0.010 0.000 0.297 181 G C 1.461 176.404 174.900 0.072 0.000 1.422 181 G CA 1.300 46.433 45.100 0.054 0.000 0.938 181 G HN 1.182 nan 8.290 nan 0.000 0.754 182 S N 0.956 116.700 115.700 0.074 0.000 2.372 182 S HA -0.164 4.312 4.470 0.010 0.000 0.227 182 S C 1.271 175.936 174.600 0.108 0.000 1.044 182 S CA 2.478 60.727 58.200 0.082 0.000 1.050 182 S CB -0.562 62.683 63.200 0.075 0.000 0.901 182 S HN 1.593 nan 8.310 nan 0.000 0.447 183 D N -0.213 120.265 120.400 0.131 0.000 2.800 183 D HA -0.081 4.566 4.640 0.010 0.000 0.232 183 D C -0.410 176.011 176.300 0.202 0.000 1.137 183 D CA 0.971 55.094 54.000 0.205 0.000 0.718 183 D CB -0.735 40.214 40.800 0.248 0.000 1.084 183 D HN 0.378 nan 8.370 nan 0.000 0.432 184 K N -0.668 119.795 120.400 0.106 0.000 2.395 184 K HA 0.666 4.993 4.320 0.010 0.000 0.245 184 K C -0.150 176.448 176.600 -0.004 0.000 1.017 184 K CA -0.883 55.390 56.287 -0.022 0.000 0.852 184 K CB 0.722 33.127 32.500 -0.158 0.000 1.311 184 K HN 0.009 nan 8.250 nan 0.000 0.452 185 F N -0.794 119.176 119.950 0.032 0.000 2.485 185 F HA 0.455 4.988 4.527 0.010 0.000 0.327 185 F C 0.195 175.996 175.800 0.003 0.000 1.203 185 F CA -1.038 56.939 58.000 -0.038 0.000 1.295 185 F CB -0.119 38.783 39.000 -0.164 0.000 1.191 185 F HN -0.076 nan 8.300 nan 0.000 0.588 186 V N 1.617 121.601 119.914 0.115 0.000 2.667 186 V HA 0.423 4.550 4.120 0.010 0.000 0.308 186 V C -0.529 175.568 176.094 0.006 0.000 1.048 186 V CA -0.852 61.513 62.300 0.107 0.000 0.928 186 V CB 1.615 33.494 31.823 0.093 0.000 1.004 186 V HN 0.630 nan 8.190 nan 0.000 0.444 187 F N 2.053 122.178 119.950 0.291 0.000 2.458 187 F HA 0.779 5.312 4.527 0.010 0.000 0.330 187 F C 0.022 176.138 175.800 0.528 0.000 1.082 187 F CA -0.575 57.660 58.000 0.392 0.000 0.995 187 F CB 2.060 41.249 39.000 0.315 0.000 1.170 187 F HN 0.143 nan 8.300 nan 0.000 0.478 188 V N 1.841 122.187 119.914 0.721 0.000 2.808 188 V HA 0.592 4.718 4.120 0.010 0.000 0.308 188 V C -1.315 175.174 176.094 0.658 0.000 1.099 188 V CA -0.919 61.660 62.300 0.465 0.000 0.920 188 V CB 1.807 33.726 31.823 0.159 0.000 1.014 188 V HN 0.919 nan 8.190 nan 0.000 0.425 189 W N 2.550 123.919 121.300 0.115 0.000 2.804 189 W HA 0.684 5.350 4.660 0.010 0.000 0.420 189 W C -2.189 174.398 176.519 0.113 0.000 1.049 189 W CA -0.844 56.567 57.345 0.110 0.000 1.133 189 W CB 1.269 30.785 29.460 0.093 0.000 1.478 189 W HN 0.418 nan 8.180 nan 0.000 0.581 190 Q N 2.045 121.971 119.800 0.211 0.000 2.337 190 Q HA 0.294 4.641 4.340 0.010 0.000 0.260 190 Q C -1.285 174.841 176.000 0.210 0.000 0.982 190 Q CA -0.650 55.212 55.803 0.097 0.000 0.734 190 Q CB 2.251 31.093 28.738 0.174 0.000 1.272 190 Q HN 0.469 nan 8.270 nan 0.000 0.461 191 D N 0.318 120.816 120.400 0.164 0.000 2.506 191 D HA 0.237 4.884 4.640 0.010 0.000 0.254 191 D C 0.780 177.139 176.300 0.099 0.000 1.089 191 D CA -0.906 53.217 54.000 0.204 0.000 1.050 191 D CB 1.092 42.072 40.800 0.300 0.000 1.221 191 D HN 0.419 nan 8.370 nan 0.000 0.589 192 I N -0.667 119.966 120.570 0.106 0.000 2.623 192 I HA -0.257 3.919 4.170 0.010 0.000 0.261 192 I C 1.456 177.579 176.117 0.010 0.000 1.204 192 I CA 1.191 62.516 61.300 0.040 0.000 1.444 192 I CB -0.034 38.005 38.000 0.065 0.000 1.094 192 I HN 0.361 nan 8.210 nan 0.000 0.451 193 M N -0.246 119.374 119.600 0.033 0.000 2.447 193 M HA 0.179 4.665 4.480 0.010 0.000 0.264 193 M C 1.037 177.317 176.300 -0.033 0.000 1.095 193 M CA 0.847 56.151 55.300 0.007 0.000 1.125 193 M CB 0.181 32.799 32.600 0.029 0.000 1.389 193 M HN 0.472 nan 8.290 nan 0.000 0.459 194 G N -0.538 108.236 108.800 -0.044 0.000 2.278 194 G HA2 -0.058 3.909 3.960 0.010 0.000 0.265 194 G HA3 -0.058 3.909 3.960 0.010 0.000 0.265 194 G C -1.292 173.538 174.900 -0.116 0.000 1.329 194 G CA -1.059 43.996 45.100 -0.074 0.000 1.017 194 G HN -0.153 nan 8.290 nan 0.000 0.472 195 V N 2.432 122.268 119.914 -0.129 0.000 2.276 195 V HA 0.274 4.400 4.120 0.010 0.000 0.249 195 V C 0.383 176.287 176.094 -0.318 0.000 1.160 195 V CA -0.327 61.875 62.300 -0.164 0.000 1.042 195 V CB -0.552 31.233 31.823 -0.062 0.000 1.224 195 V HN 0.506 nan 8.190 nan 0.000 0.496 196 N N 3.925 122.243 118.700 -0.637 0.000 2.483 196 N HA 0.697 5.443 4.740 0.010 0.000 0.269 196 N C -0.452 174.458 175.510 -1.000 0.000 1.209 196 N CA -0.282 52.242 53.050 -0.877 0.000 0.969 196 N CB 1.097 38.861 38.487 -1.206 0.000 1.173 196 N HN 0.578 nan 8.380 nan 0.000 0.475 197 M N 1.744 120.984 119.600 -0.600 0.000 2.421 197 M HA 0.474 4.960 4.480 0.010 0.000 0.287 197 M C -2.028 174.318 176.300 0.077 0.000 1.183 197 M CA -0.519 54.660 55.300 -0.203 0.000 0.916 197 M CB 1.683 34.231 32.600 -0.086 0.000 1.701 197 M HN 0.692 nan 8.290 nan 0.000 0.470 198 M N 4.016 123.830 119.600 0.356 0.000 2.389 198 M HA 0.350 4.836 4.480 0.010 0.000 0.291 198 M C -2.053 174.476 176.300 0.382 0.000 1.128 198 M CA -0.635 54.879 55.300 0.356 0.000 0.942 198 M CB 1.943 34.819 32.600 0.460 0.000 1.783 198 M HN 0.793 nan 8.290 nan 0.000 0.501 199 D N 2.487 123.027 120.400 0.233 0.000 2.414 199 D HA 0.089 4.736 4.640 0.010 0.000 0.251 199 D C 0.568 176.991 176.300 0.204 0.000 1.252 199 D CA 0.078 54.198 54.000 0.200 0.000 0.999 199 D CB 0.338 41.200 40.800 0.105 0.000 1.093 199 D HN 0.703 nan 8.370 nan 0.000 0.515 200 Y N 0.001 120.257 120.300 -0.074 0.000 2.163 200 Y HA -0.177 4.379 4.550 0.010 0.000 0.288 200 Y C 1.632 177.462 175.900 -0.118 0.000 1.136 200 Y CA 2.052 60.050 58.100 -0.170 0.000 1.147 200 Y CB -0.163 37.842 38.460 -0.758 0.000 0.987 200 Y HN 0.283 nan 8.280 nan 0.000 0.509 201 D N 0.196 120.576 120.400 -0.034 0.000 2.104 201 D HA -0.242 4.405 4.640 0.010 0.000 0.194 201 D C 2.256 178.487 176.300 -0.116 0.000 0.994 201 D CA 1.881 55.841 54.000 -0.067 0.000 0.830 201 D CB -0.436 40.393 40.800 0.048 0.000 0.959 201 D HN 0.439 nan 8.370 nan 0.000 0.452 202 M N -0.203 119.363 119.600 -0.058 0.000 2.082 202 M HA -0.221 4.265 4.480 0.010 0.000 0.258 202 M C 2.356 178.593 176.300 -0.104 0.000 1.071 202 M CA 1.498 56.775 55.300 -0.039 0.000 1.103 202 M CB -0.306 32.307 32.600 0.022 0.000 1.307 202 M HN 0.067 nan 8.290 nan 0.000 0.409 203 M N 0.121 119.599 119.600 -0.204 0.000 2.086 203 M HA -0.218 4.268 4.480 0.010 0.000 0.261 203 M C 2.211 178.316 176.300 -0.324 0.000 1.067 203 M CA 1.683 56.792 55.300 -0.319 0.000 1.116 203 M CB -0.342 31.901 32.600 -0.596 0.000 1.348 203 M HN 0.350 nan 8.290 nan 0.000 0.407 204 I N 1.433 121.704 120.570 -0.498 0.000 2.151 204 I HA -0.329 3.847 4.170 0.010 0.000 0.243 204 I C 0.608 176.705 176.117 -0.033 0.000 1.080 204 I CA 1.958 63.047 61.300 -0.352 0.000 1.339 204 I CB -0.203 37.478 38.000 -0.532 0.000 1.039 204 I HN 0.533 nan 8.210 nan 0.000 0.409 205 N N 1.468 120.138 118.700 -0.050 0.000 3.301 205 N HA 0.170 4.916 4.740 0.010 0.000 0.289 205 N C -0.628 174.890 175.510 0.013 0.000 1.343 205 N CA -0.427 52.630 53.050 0.012 0.000 1.136 205 N CB 0.670 39.166 38.487 0.015 0.000 1.402 205 N HN 0.436 nan 8.380 nan 0.000 0.516 206 Q N 0.512 120.331 119.800 0.032 0.000 2.226 206 Q HA 0.272 4.619 4.340 0.010 0.000 0.256 206 Q C -0.176 175.840 176.000 0.025 0.000 0.962 206 Q CA -0.586 55.233 55.803 0.025 0.000 0.887 206 Q CB 1.346 30.102 28.738 0.030 0.000 1.282 206 Q HN 0.636 nan 8.270 nan 0.000 0.449 207 E N 2.209 122.421 120.200 0.019 0.000 2.220 207 E HA 0.219 4.575 4.350 0.010 0.000 0.272 207 E C -2.483 174.119 176.600 0.003 0.000 1.099 207 E CA -1.645 54.761 56.400 0.010 0.000 0.907 207 E CB -0.741 28.967 29.700 0.012 0.000 1.022 207 E HN 0.270 nan 8.360 nan 0.000 0.428 208 P HA -0.024 nan 4.420 nan 0.000 0.266 208 P C -0.893 176.367 177.300 -0.068 0.000 1.186 208 P CA 0.434 63.499 63.100 -0.057 0.000 0.767 208 P CB 0.122 31.771 31.700 -0.086 0.000 0.820 209 Y N 4.859 125.023 120.300 -0.227 0.000 2.575 209 Y HA 0.349 4.905 4.550 0.010 0.000 0.326 209 Y C -2.336 173.317 175.900 -0.412 0.000 0.979 209 Y CA -2.880 55.058 58.100 -0.270 0.000 1.286 209 Y CB 0.942 39.268 38.460 -0.223 0.000 1.093 209 Y HN 0.299 nan 8.280 nan 0.000 0.501 210 P HA 0.117 nan 4.420 nan 0.000 0.269 210 P C -0.890 175.865 177.300 -0.907 0.000 1.209 210 P CA 0.200 62.744 63.100 -0.926 0.000 0.776 210 P CB 1.304 32.147 31.700 -1.427 0.000 0.876 211 M N 1.335 120.527 119.600 -0.680 0.000 2.322 211 M HA 0.418 4.905 4.480 0.010 0.000 0.285 211 M C -0.292 175.866 176.300 -0.237 0.000 1.119 211 M CA -0.650 54.380 55.300 -0.449 0.000 0.953 211 M CB 2.453 34.683 32.600 -0.617 0.000 1.701 211 M HN 0.158 nan 8.290 nan 0.000 0.479 212 I N 2.808 123.339 120.570 -0.065 0.000 2.331 212 I HA 0.893 5.070 4.170 0.010 0.000 0.292 212 I C 0.075 176.157 176.117 -0.057 0.000 0.998 212 I CA -0.705 60.575 61.300 -0.033 0.000 1.267 212 I CB 0.651 38.669 38.000 0.031 0.000 1.386 212 I HN 0.668 nan 8.210 nan 0.000 0.476 213 V N 4.391 124.213 119.914 -0.153 0.000 3.036 213 V HA 1.030 5.157 4.120 0.010 0.000 0.308 213 V C 0.815 176.862 176.094 -0.078 0.000 1.070 213 V CA 0.206 62.389 62.300 -0.193 0.000 1.056 213 V CB 1.177 32.664 31.823 -0.560 0.000 1.084 213 V HN 2.359 nan 8.190 nan 0.000 0.471 214 G N 0.792 109.582 108.800 -0.017 0.000 2.404 214 G HA2 0.753 4.719 3.960 0.010 0.000 0.253 214 G HA3 0.753 4.719 3.960 0.010 0.000 0.253 214 G C -0.624 174.327 174.900 0.084 0.000 1.253 214 G CA 0.936 46.054 45.100 0.030 0.000 0.917 214 G HN 2.009 nan 8.290 nan 0.000 0.480 215 E N 0.151 120.387 120.200 0.060 0.000 2.378 215 E HA 0.691 5.047 4.350 0.010 0.000 0.282 215 E C -2.824 173.765 176.600 -0.018 0.000 0.910 215 E CA -1.307 55.122 56.400 0.049 0.000 0.816 215 E CB 1.112 30.842 29.700 0.051 0.000 1.359 215 E HN 0.644 nan 8.360 nan 0.000 0.397 216 P HA 0.258 nan 4.420 nan 0.000 0.258 216 P C 0.337 177.586 177.300 -0.085 0.000 1.172 216 P CA 1.645 64.674 63.100 -0.119 0.000 0.762 216 P CB 0.562 32.113 31.700 -0.248 0.000 0.764 225 E N -2.177 117.998 120.200 -0.042 0.000 2.235 225 E HA 0.421 4.778 4.350 0.010 0.000 0.176 225 E C 0.109 176.666 176.600 -0.071 0.000 1.687 225 E CA 1.592 57.959 56.400 -0.054 0.000 0.617 225 E CB -2.885 26.784 29.700 -0.052 0.000 1.030 225 E HN 2.356 nan 8.360 nan 0.000 0.307 226 L N 0.012 121.190 121.223 -0.075 0.000 2.317 226 L HA 0.985 5.331 4.340 0.010 0.000 0.281 226 L C 1.809 178.592 176.870 -0.146 0.000 1.024 226 L CA 0.362 55.141 54.840 -0.102 0.000 0.810 226 L CB 0.599 42.618 42.059 -0.066 0.000 1.240 226 L HN 1.347 nan 8.230 nan 0.000 0.427 227 K N 1.906 122.148 120.400 -0.263 0.000 2.007 227 K HA 0.160 4.486 4.320 0.010 0.000 0.206 227 K C 0.825 177.241 176.600 -0.306 0.000 1.047 227 K CA 1.597 57.653 56.287 -0.385 0.000 0.937 227 K CB -0.491 31.588 32.500 -0.702 0.000 0.718 227 K HN 0.796 nan 8.250 nan 0.000 0.438 228 Y N 0.629 120.859 120.300 -0.116 0.000 2.374 228 Y HA 0.411 4.967 4.550 0.010 0.000 0.322 228 Y C -1.924 173.905 175.900 -0.118 0.000 1.275 228 Y CA -3.478 54.527 58.100 -0.158 0.000 1.307 228 Y CB 0.549 38.883 38.460 -0.209 0.000 1.282 228 Y HN 0.102 nan 8.280 nan 0.000 0.509 229 P HA 0.248 nan 4.420 nan 0.000 0.271 229 P C -0.685 176.636 177.300 0.035 0.000 1.216 229 P CA -0.218 62.904 63.100 0.037 0.000 0.776 229 P CB 0.626 32.352 31.700 0.044 0.000 0.881 230 L N 2.259 123.516 121.223 0.058 0.000 2.319 230 L HA 0.619 4.965 4.340 0.010 0.000 0.280 230 L C 0.863 177.809 176.870 0.128 0.000 1.099 230 L CA -0.880 54.008 54.840 0.081 0.000 0.828 230 L CB -0.252 41.861 42.059 0.091 0.000 1.150 230 L HN 0.654 nan 8.230 nan 0.000 0.442 231 A N 3.814 126.686 122.820 0.085 0.000 2.341 231 A HA 0.670 4.996 4.320 0.010 0.000 0.326 231 A C -0.218 177.405 177.584 0.066 0.000 1.402 231 A CA -0.493 51.578 52.037 0.057 0.000 0.957 231 A CB -0.456 18.642 19.000 0.163 0.000 1.151 231 A HN 1.408 nan 8.150 nan 0.000 0.533 232 Y N -0.348 119.970 120.300 0.030 0.000 2.496 232 Y HA 0.572 5.128 4.550 0.009 0.000 0.325 232 Y C 0.069 175.994 175.900 0.041 0.000 1.271 232 Y CA -1.255 56.861 58.100 0.028 0.000 1.368 232 Y CB 0.333 38.804 38.460 0.018 0.000 1.415 232 Y HN 0.550 nan 8.280 nan 0.000 0.527 233 D N 0.279 120.800 120.400 0.201 0.000 2.803 233 D HA -0.270 4.376 4.640 0.010 0.000 0.233 233 D C -1.254 175.018 176.300 -0.047 0.000 1.182 233 D CA 0.888 54.935 54.000 0.079 0.000 0.726 233 D CB -1.261 39.586 40.800 0.078 0.000 0.987 233 D HN 0.523 nan 8.370 nan 0.000 0.412 234 F N 0.389 120.238 119.950 -0.170 0.000 2.396 234 F HA 0.440 4.973 4.527 0.010 0.000 0.343 234 F C 0.201 175.847 175.800 -0.257 0.000 1.104 234 F CA -0.278 57.538 58.000 -0.306 0.000 1.161 234 F CB 0.964 39.742 39.000 -0.370 0.000 1.146 234 F HN -0.111 nan 8.300 nan 0.000 0.522 235 V N 5.238 124.648 119.914 -0.839 0.000 2.932 235 V HA 0.181 4.308 4.120 0.010 0.000 0.307 235 V C -1.390 174.375 176.094 -0.548 0.000 1.147 235 V CA -1.156 60.873 62.300 -0.452 0.000 0.951 235 V CB 2.318 33.992 31.823 -0.248 0.000 1.031 235 V HN 0.703 nan 8.190 nan 0.000 0.426 236 W N 4.812 126.025 121.300 -0.145 0.000 2.296 236 W HA 0.354 5.020 4.660 0.010 0.000 0.333 236 W C 0.618 177.141 176.519 0.007 0.000 0.931 236 W CA -0.790 56.527 57.345 -0.047 0.000 1.538 236 W CB 1.362 30.856 29.460 0.057 0.000 1.417 236 W HN 0.503 nan 8.180 nan 0.000 0.380 237 L N 1.651 122.990 121.223 0.193 0.000 2.189 237 L HA -0.121 4.225 4.340 0.010 0.000 0.214 237 L C 0.725 177.733 176.870 0.230 0.000 1.097 237 L CA 1.646 56.606 54.840 0.200 0.000 0.764 237 L CB -1.604 40.612 42.059 0.261 0.000 0.900 237 L HN 0.071 nan 8.230 nan 0.000 0.436 238 T N -1.268 113.465 114.554 0.298 0.000 3.483 238 T HA 0.188 4.544 4.350 0.010 0.000 0.329 238 T C 0.582 175.422 174.700 0.233 0.000 1.014 238 T CA -0.599 61.638 62.100 0.228 0.000 1.056 238 T CB 2.720 71.715 68.868 0.213 0.000 1.090 238 T HN -0.163 nan 8.240 nan 0.000 0.460 239 K N 1.751 122.196 120.400 0.075 0.000 2.284 239 K HA 0.375 4.701 4.320 0.010 0.000 0.198 239 K C 0.583 177.130 176.600 -0.089 0.000 1.048 239 K CA 0.305 56.502 56.287 -0.151 0.000 0.987 239 K CB 0.439 32.760 32.500 -0.297 0.000 0.800 239 K HN 0.523 nan 8.250 nan 0.000 0.486 240 S N -0.979 114.711 115.700 -0.017 0.000 2.543 240 S HA 0.425 4.902 4.470 0.010 0.000 0.274 240 S C -2.116 172.499 174.600 0.024 0.000 1.149 240 S CA -0.945 57.252 58.200 -0.005 0.000 0.866 240 S CB 0.830 64.006 63.200 -0.040 0.000 1.111 240 S HN 0.222 nan 8.310 nan 0.000 0.457 241 N N 3.330 122.049 118.700 0.032 0.000 2.640 241 N HA 0.497 5.243 4.740 0.010 0.000 0.262 241 N C -2.337 173.201 175.510 0.048 0.000 1.174 241 N CA -1.695 51.383 53.050 0.046 0.000 0.791 241 N CB 1.782 40.299 38.487 0.051 0.000 1.279 241 N HN 0.261 nan 8.380 nan 0.000 0.535 242 P HA -0.202 nan 4.420 nan 0.000 0.215 242 P C 1.099 178.424 177.300 0.042 0.000 1.153 242 P CA 0.989 64.102 63.100 0.023 0.000 0.853 242 P CB 0.082 31.786 31.700 0.006 0.000 0.788 243 H N 0.743 119.803 119.070 -0.016 0.000 2.497 243 H HA -0.170 4.392 4.556 0.011 0.000 0.294 243 H C 1.017 176.330 175.328 -0.024 0.000 1.056 243 H CA 2.537 58.574 56.048 -0.018 0.000 1.124 243 H CB -0.613 29.140 29.762 -0.015 0.000 1.407 243 H HN -0.056 nan 8.280 nan 0.000 0.617 244 K N 0.177 120.718 120.400 0.235 0.000 2.765 244 K HA 0.572 4.899 4.320 0.010 0.000 0.246 244 K C 1.010 177.632 176.600 0.037 0.000 1.254 244 K CA 0.440 56.795 56.287 0.112 0.000 1.219 244 K CB -0.750 31.782 32.500 0.052 0.000 1.747 244 K HN 0.774 nan 8.250 nan 0.000 0.372 245 R N -0.474 120.041 120.500 0.025 0.000 2.320 245 R HA 0.130 4.477 4.340 0.010 0.000 0.218 245 R C 0.655 176.947 176.300 -0.013 0.000 0.694 245 R CA 0.612 56.713 56.100 0.002 0.000 0.936 245 R CB -0.762 29.547 30.300 0.014 0.000 1.574 245 R HN 0.425 nan 8.270 nan 0.000 0.463 246 D N -0.735 119.656 120.400 -0.016 0.000 2.602 246 D HA 0.082 4.728 4.640 0.010 0.000 0.284 246 D C -1.303 174.975 176.300 -0.037 0.000 1.065 246 D CA 0.647 54.630 54.000 -0.029 0.000 0.923 246 D CB 0.632 41.414 40.800 -0.030 0.000 1.373 246 D HN 0.224 nan 8.370 nan 0.000 0.492 247 P HA -0.095 nan 4.420 nan 0.000 0.218 247 P C 1.413 178.687 177.300 -0.043 0.000 1.146 247 P CA 0.972 64.046 63.100 -0.044 0.000 0.820 247 P CB 0.035 31.709 31.700 -0.043 0.000 0.778 248 M N -1.475 118.098 119.600 -0.045 0.000 2.700 248 M HA -0.060 4.426 4.480 0.010 0.000 0.249 248 M C 1.625 177.890 176.300 -0.058 0.000 1.082 248 M CA 1.226 56.493 55.300 -0.056 0.000 1.077 248 M CB -0.912 31.651 32.600 -0.063 0.000 1.477 248 M HN -0.099 nan 8.290 nan 0.000 0.529 249 K N -0.175 120.196 120.400 -0.050 0.000 2.372 249 K HA 0.130 4.457 4.320 0.010 0.000 0.200 249 K C 0.532 177.105 176.600 -0.045 0.000 1.022 249 K CA 0.330 56.589 56.287 -0.047 0.000 1.125 249 K CB -0.346 32.129 32.500 -0.041 0.000 0.855 249 K HN 0.396 nan 8.250 nan 0.000 0.524 250 N N 0.063 118.735 118.700 -0.046 0.000 2.636 250 N HA 0.401 5.147 4.740 0.010 0.000 0.287 250 N C -1.129 174.356 175.510 -0.042 0.000 1.817 250 N CA 0.328 53.353 53.050 -0.041 0.000 0.842 250 N CB 0.837 39.303 38.487 -0.036 0.000 1.353 250 N HN 0.382 nan 8.380 nan 0.000 0.500 251 A N -0.438 122.348 122.820 -0.056 0.000 2.498 251 A HA 0.797 5.124 4.320 0.010 0.000 0.298 251 A C -0.601 176.920 177.584 -0.106 0.000 1.075 251 A CA -0.492 51.507 52.037 -0.064 0.000 0.714 251 A CB 1.352 20.316 19.000 -0.061 0.000 1.299 251 A HN 0.158 nan 8.150 nan 0.000 0.407 252 T N 1.328 115.794 114.554 -0.146 0.000 2.888 252 T HA 0.605 4.962 4.350 0.010 0.000 0.284 252 T C -0.476 173.961 174.700 -0.438 0.000 1.017 252 T CA -0.047 61.865 62.100 -0.314 0.000 1.022 252 T CB 0.709 69.335 68.868 -0.404 0.000 1.013 252 T HN 0.416 nan 8.240 nan 0.000 0.465 253 I N 3.219 123.503 120.570 -0.475 0.000 2.382 253 I HA 0.305 4.481 4.170 0.010 0.000 0.285 253 I C -1.094 174.777 176.117 -0.409 0.000 1.007 253 I CA -0.848 60.242 61.300 -0.351 0.000 1.142 253 I CB 0.961 38.851 38.000 -0.184 0.000 1.289 253 I HN 0.617 nan 8.210 nan 0.000 0.453 254 Y N 5.136 125.427 120.300 -0.015 0.000 2.383 254 Y HA 0.525 5.081 4.550 0.010 0.000 0.344 254 Y C 0.617 176.527 175.900 0.017 0.000 0.986 254 Y CA -0.725 57.376 58.100 0.001 0.000 1.175 254 Y CB 1.161 39.620 38.460 -0.002 0.000 1.152 254 Y HN 0.562 nan 8.280 nan 0.000 0.511 255 A N 4.455 127.361 122.820 0.144 0.000 2.273 255 A HA 0.304 4.631 4.320 0.010 0.000 0.320 255 A C -0.786 176.885 177.584 0.145 0.000 1.358 255 A CA -0.525 51.583 52.037 0.117 0.000 0.910 255 A CB -0.079 18.967 19.000 0.077 0.000 1.159 255 A HN 0.826 nan 8.150 nan 0.000 0.526 256 H N 2.004 121.101 119.070 0.044 0.000 2.502 256 H HA 0.729 5.291 4.556 0.011 0.000 0.338 256 H C -1.099 174.243 175.328 0.022 0.000 1.155 256 H CA 0.026 56.074 56.048 -0.000 0.000 1.237 256 H CB 1.787 31.505 29.762 -0.073 0.000 1.534 256 H HN 0.579 nan 8.280 nan 0.000 0.523 257 S N 3.756 119.016 115.700 -0.734 0.000 2.603 257 S HA 0.225 4.701 4.470 0.010 0.000 0.274 257 S C 0.030 174.345 174.600 -0.475 0.000 1.168 257 S CA -0.678 57.324 58.200 -0.330 0.000 0.963 257 S CB 0.279 63.484 63.200 0.009 0.000 1.078 257 S HN 0.499 nan 8.310 nan 0.000 0.477 258 F N 3.153 122.999 119.950 -0.173 0.000 2.269 258 F HA 0.017 4.551 4.527 0.010 0.000 0.301 258 F C 1.820 177.601 175.800 -0.032 0.000 1.082 258 F CA 0.951 58.925 58.000 -0.044 0.000 1.360 258 F CB -0.283 38.758 39.000 0.067 0.000 1.041 258 F HN 0.515 nan 8.300 nan 0.000 0.512 259 L N -0.335 120.988 121.223 0.167 0.000 2.083 259 L HA -0.113 4.234 4.340 0.010 0.000 0.209 259 L C 0.624 177.568 176.870 0.124 0.000 1.083 259 L CA 1.268 56.168 54.840 0.099 0.000 0.752 259 L CB -0.840 41.233 42.059 0.023 0.000 0.899 259 L HN 0.200 nan 8.230 nan 0.000 0.433 260 D N -3.624 116.845 120.400 0.116 0.000 2.585 260 D HA 0.310 4.957 4.640 0.010 0.000 0.254 260 D C 0.289 176.595 176.300 0.009 0.000 1.067 260 D CA -0.181 53.875 54.000 0.093 0.000 1.090 260 D CB 0.829 41.709 40.800 0.133 0.000 1.408 260 D HN -0.131 nan 8.370 nan 0.000 0.554 261 S N -1.170 114.541 115.700 0.019 0.000 2.562 261 S HA 0.396 4.873 4.470 0.010 0.000 0.246 261 S C -0.500 174.103 174.600 0.006 0.000 1.056 261 S CA -0.579 57.624 58.200 0.005 0.000 1.042 261 S CB -0.741 62.471 63.200 0.020 0.000 0.822 261 S HN 0.342 nan 8.310 nan 0.000 0.465 262 S N 1.252 116.952 115.700 -0.000 0.000 2.568 262 S HA 0.689 5.166 4.470 0.010 0.000 0.302 262 S C -0.512 174.098 174.600 0.016 0.000 1.082 262 S CA -0.821 57.386 58.200 0.012 0.000 1.009 262 S CB 1.210 64.417 63.200 0.012 0.000 1.069 262 S HN 0.490 nan 8.310 nan 0.000 0.500 263 I N 2.415 123.012 120.570 0.045 0.000 2.641 263 I HA 0.273 4.449 4.170 0.010 0.000 0.275 263 I C -2.735 173.432 176.117 0.084 0.000 1.129 263 I CA -1.894 59.457 61.300 0.085 0.000 1.094 263 I CB 1.208 39.290 38.000 0.136 0.000 1.232 263 I HN 0.297 nan 8.210 nan 0.000 0.503 264 P HA 0.243 nan 4.420 nan 0.000 0.266 264 P C -0.708 176.594 177.300 0.005 0.000 1.195 264 P CA 0.209 63.324 63.100 0.026 0.000 0.768 264 P CB 0.571 32.283 31.700 0.021 0.000 0.838 265 M N 2.618 122.197 119.600 -0.036 0.000 2.395 265 M HA 0.452 4.939 4.480 0.010 0.000 0.307 265 M C -0.440 175.784 176.300 -0.126 0.000 1.091 265 M CA -0.297 54.924 55.300 -0.132 0.000 0.919 265 M CB 2.133 34.639 32.600 -0.157 0.000 1.662 265 M HN 0.134 nan 8.290 nan 0.000 0.440 266 I N 1.864 122.332 120.570 -0.169 0.000 2.428 266 I HA 0.285 4.461 4.170 0.010 0.000 0.279 266 I C -0.072 175.948 176.117 -0.161 0.000 1.040 266 I CA -0.367 60.857 61.300 -0.127 0.000 1.171 266 I CB 1.474 39.410 38.000 -0.106 0.000 1.312 266 I HN 0.635 nan 8.210 nan 0.000 0.470 267 T N 3.639 118.113 114.554 -0.132 0.000 2.929 267 T HA 0.663 5.020 4.350 0.010 0.000 0.284 267 T C -0.127 174.521 174.700 -0.087 0.000 1.014 267 T CA -0.305 61.720 62.100 -0.124 0.000 1.051 267 T CB 1.475 70.280 68.868 -0.106 0.000 1.028 267 T HN 0.627 nan 8.240 nan 0.000 0.485 268 T N 0.761 115.267 114.554 -0.079 0.000 2.900 268 T HA 0.702 5.058 4.350 0.010 0.000 0.295 268 T C 0.914 175.584 174.700 -0.050 0.000 1.044 268 T CA 0.232 62.295 62.100 -0.062 0.000 0.995 268 T CB 1.018 69.847 68.868 -0.065 0.000 1.072 268 T HN 1.588 nan 8.240 nan 0.000 0.473 269 G N 1.692 110.468 108.800 -0.040 0.000 2.614 269 G HA2 -0.152 3.814 3.960 0.010 0.000 0.303 269 G HA3 -0.152 3.814 3.960 0.010 0.000 0.303 269 G C 1.035 175.917 174.900 -0.030 0.000 1.270 269 G CA 1.495 46.575 45.100 -0.033 0.000 0.988 269 G HN 1.656 nan 8.290 nan 0.000 0.551 270 K N 0.203 120.587 120.400 -0.027 0.000 2.366 270 K HA 0.527 4.853 4.320 0.010 0.000 0.198 270 K C 2.731 179.319 176.600 -0.020 0.000 1.044 270 K CA 1.560 57.835 56.287 -0.020 0.000 0.973 270 K CB -0.664 31.826 32.500 -0.017 0.000 0.767 270 K HN 2.747 nan 8.250 nan 0.000 0.475 271 G N 1.192 109.974 108.800 -0.029 0.000 2.350 271 G HA2 -0.278 3.688 3.960 0.010 0.000 0.298 271 G HA3 -0.278 3.688 3.960 0.010 0.000 0.298 271 G C 0.487 175.384 174.900 -0.004 0.000 1.037 271 G CA 0.562 45.642 45.100 -0.033 0.000 1.074 271 G HN 0.691 nan 8.290 nan 0.000 0.511 272 E N -0.695 119.503 120.200 -0.003 0.000 2.340 272 E HA 0.029 4.386 4.350 0.010 0.000 0.194 272 E C 1.088 177.699 176.600 0.019 0.000 0.996 272 E CA 0.068 56.474 56.400 0.011 0.000 0.869 272 E CB 0.271 29.969 29.700 -0.003 0.000 0.835 272 E HN 0.742 nan 8.360 nan 0.000 0.493 273 N N 1.032 119.736 118.700 0.006 0.000 2.518 273 N HA 0.165 4.911 4.740 0.010 0.000 0.283 273 N C -0.860 174.675 175.510 0.040 0.000 1.119 273 N CA -0.320 52.736 53.050 0.011 0.000 0.983 273 N CB 1.245 39.724 38.487 -0.014 0.000 1.139 273 N HN -0.051 nan 8.380 nan 0.000 0.465 274 S N 1.688 117.434 115.700 0.076 0.000 2.503 274 S HA 0.645 5.122 4.470 0.010 0.000 0.301 274 S C -0.621 174.043 174.600 0.108 0.000 1.087 274 S CA -0.803 57.497 58.200 0.167 0.000 1.042 274 S CB 1.051 64.430 63.200 0.298 0.000 1.043 274 S HN 0.380 nan 8.310 nan 0.000 0.489 275 I N 2.280 122.917 120.570 0.111 0.000 2.533 275 I HA 0.459 4.635 4.170 0.010 0.000 0.290 275 I C -1.188 174.996 176.117 0.112 0.000 1.056 275 I CA -1.050 60.282 61.300 0.053 0.000 1.057 275 I CB 2.315 40.299 38.000 -0.026 0.000 1.240 275 I HN 0.443 nan 8.210 nan 0.000 0.423 276 V N 6.418 126.380 119.914 0.080 0.000 2.495 276 V HA 0.552 4.678 4.120 0.010 0.000 0.298 276 V C -0.250 175.859 176.094 0.025 0.000 1.031 276 V CA -0.690 61.666 62.300 0.092 0.000 0.871 276 V CB 2.154 34.016 31.823 0.063 0.000 0.988 276 V HN 0.520 nan 8.190 nan 0.000 0.432 277 V N 1.547 121.480 119.914 0.031 0.000 2.823 277 V HA 0.810 4.937 4.120 0.010 0.000 0.312 277 V C -0.082 176.021 176.094 0.016 0.000 1.072 277 V CA -0.558 61.728 62.300 -0.023 0.000 0.937 277 V CB 1.872 33.667 31.823 -0.045 0.000 1.013 277 V HN 0.776 nan 8.190 nan 0.000 0.430 278 S N 2.623 118.295 115.700 -0.047 0.000 2.632 278 S HA 0.648 5.124 4.470 0.010 0.000 0.271 278 S C 0.302 174.981 174.600 0.132 0.000 1.260 278 S CA -0.577 57.673 58.200 0.083 0.000 1.010 278 S CB 0.854 64.135 63.200 0.135 0.000 0.965 278 S HN 0.836 nan 8.310 nan 0.000 0.534 279 R N 1.675 122.318 120.500 0.239 0.000 2.559 279 R HA 0.227 4.573 4.340 0.010 0.000 0.448 279 R C -1.038 175.449 176.300 0.312 0.000 0.953 279 R CA -0.134 56.126 56.100 0.267 0.000 1.086 279 R CB 0.133 30.541 30.300 0.180 0.000 1.491 279 R HN 0.730 nan 8.270 nan 0.000 0.597 280 S N -1.806 114.122 115.700 0.381 0.000 2.548 280 S HA 0.863 5.339 4.470 0.010 0.000 0.286 280 S C 0.507 175.305 174.600 0.330 0.000 1.098 280 S CA -0.182 58.239 58.200 0.367 0.000 0.930 280 S CB 2.919 66.454 63.200 0.557 0.000 1.070 280 S HN 0.435 nan 8.310 nan 0.000 0.480 281 G N 1.546 110.452 108.800 0.178 0.000 2.593 281 G HA2 0.142 4.108 3.960 0.010 0.000 0.237 281 G HA3 0.142 4.108 3.960 0.010 0.000 0.237 281 G C 0.941 175.847 174.900 0.010 0.000 1.312 281 G CA 0.222 45.362 45.100 0.066 0.000 0.896 281 G HN 1.881 nan 8.290 nan 0.000 0.574 282 A N -1.294 121.436 122.820 -0.150 0.000 1.909 282 A HA -0.158 4.168 4.320 0.010 0.000 0.221 282 A C 2.171 179.693 177.584 -0.104 0.000 1.223 282 A CA 3.280 55.197 52.037 -0.198 0.000 0.658 282 A CB -1.041 17.725 19.000 -0.390 0.000 0.831 282 A HN 1.419 nan 8.150 nan 0.000 0.462 283 Y N 1.407 121.821 120.300 0.190 0.000 2.298 283 Y HA -0.198 4.359 4.550 0.010 0.000 0.287 283 Y C 2.874 178.897 175.900 0.204 0.000 1.164 283 Y CA 1.144 59.360 58.100 0.194 0.000 1.229 283 Y CB -1.168 37.400 38.460 0.180 0.000 0.977 283 Y HN 0.490 nan 8.280 nan 0.000 0.538 284 S N -0.091 115.795 115.700 0.310 0.000 2.559 284 S HA -0.197 4.280 4.470 0.010 0.000 0.250 284 S C 1.003 175.805 174.600 0.337 0.000 0.977 284 S CA 1.350 59.749 58.200 0.331 0.000 0.958 284 S CB -0.441 62.911 63.200 0.253 0.000 0.751 284 S HN 0.653 nan 8.310 nan 0.000 0.534 285 E N 0.289 120.655 120.200 0.277 0.000 2.651 285 E HA 0.268 4.624 4.350 0.010 0.000 0.208 285 E C -0.253 176.528 176.600 0.302 0.000 0.997 285 E CA -0.389 56.173 56.400 0.270 0.000 1.020 285 E CB 0.268 30.121 29.700 0.254 0.000 1.052 285 E HN 0.482 nan 8.360 nan 0.000 0.465 286 M N 0.184 119.952 119.600 0.279 0.000 2.198 286 M HA 0.054 4.540 4.480 0.010 0.000 0.315 286 M C 1.591 177.948 176.300 0.095 0.000 1.134 286 M CA 0.572 56.033 55.300 0.269 0.000 1.171 286 M CB 0.385 33.140 32.600 0.258 0.000 1.413 286 M HN -0.082 nan 8.290 nan 0.000 0.467 287 T N 0.720 115.264 114.554 -0.017 0.000 2.746 287 T HA -0.082 4.274 4.350 0.010 0.000 0.267 287 T C -0.160 174.244 174.700 -0.493 0.000 1.039 287 T CA 1.533 63.407 62.100 -0.377 0.000 1.142 287 T CB -0.114 68.418 68.868 -0.559 0.000 0.866 287 T HN 0.435 nan 8.240 nan 0.000 0.444 288 Y N 0.227 120.548 120.300 0.034 0.000 2.341 288 Y HA 0.493 5.049 4.550 0.010 0.000 0.338 288 Y C 0.989 176.906 175.900 0.029 0.000 0.965 288 Y CA -1.360 56.742 58.100 0.003 0.000 1.108 288 Y CB 1.316 39.783 38.460 0.012 0.000 1.180 288 Y HN -0.271 nan 8.280 nan 0.000 0.458 289 R N 2.450 123.028 120.500 0.130 0.000 2.105 289 R HA -0.143 4.203 4.340 0.010 0.000 0.239 289 R C 0.446 176.803 176.300 0.096 0.000 1.135 289 R CA 1.439 57.577 56.100 0.063 0.000 0.967 289 R CB -0.487 29.795 30.300 -0.029 0.000 0.861 289 R HN 0.835 nan 8.270 nan 0.000 0.442 290 N N -0.875 117.891 118.700 0.109 0.000 2.327 290 N HA 0.039 4.785 4.740 0.010 0.000 0.257 290 N C 0.584 176.165 175.510 0.119 0.000 1.281 290 N CA 0.452 53.554 53.050 0.086 0.000 0.942 290 N CB -0.123 38.395 38.487 0.052 0.000 1.199 290 N HN 0.164 nan 8.380 nan 0.000 0.532 291 G N -1.039 107.802 108.800 0.068 0.000 3.340 291 G HA2 -0.086 3.880 3.960 0.010 0.000 0.240 291 G HA3 -0.086 3.880 3.960 0.010 0.000 0.240 291 G C 0.675 175.607 174.900 0.053 0.000 1.327 291 G CA -0.367 44.762 45.100 0.049 0.000 1.170 291 G HN 0.615 nan 8.290 nan 0.000 0.520 292 Y N 2.384 122.677 120.300 -0.011 0.000 1.978 292 Y HA -0.345 4.211 4.550 0.011 0.000 0.247 292 Y C 2.806 178.714 175.900 0.013 0.000 1.102 292 Y CA 2.431 60.498 58.100 -0.056 0.000 1.069 292 Y CB -0.007 38.336 38.460 -0.194 0.000 0.954 292 Y HN 0.480 nan 8.280 nan 0.000 0.488 293 E N 0.014 120.347 120.200 0.222 0.000 2.370 293 E HA -0.289 4.068 4.350 0.010 0.000 0.205 293 E C 1.469 178.043 176.600 -0.044 0.000 1.037 293 E CA 1.964 58.430 56.400 0.110 0.000 0.845 293 E CB -0.570 29.270 29.700 0.234 0.000 0.753 293 E HN 0.696 nan 8.360 nan 0.000 0.507 294 E N 0.597 120.746 120.200 -0.085 0.000 2.201 294 E HA 0.204 4.560 4.350 0.010 0.000 0.193 294 E C 2.008 178.491 176.600 -0.195 0.000 0.957 294 E CA 0.865 57.183 56.400 -0.138 0.000 0.858 294 E CB -0.059 29.576 29.700 -0.110 0.000 0.816 294 E HN 0.341 nan 8.360 nan 0.000 0.475 295 A N 0.892 123.587 122.820 -0.208 0.000 1.930 295 A HA -0.114 4.212 4.320 0.010 0.000 0.217 295 A C 2.171 179.602 177.584 -0.255 0.000 1.175 295 A CA 0.861 52.767 52.037 -0.219 0.000 0.627 295 A CB -0.490 18.387 19.000 -0.206 0.000 0.815 295 A HN 0.233 nan 8.150 nan 0.000 0.443 296 I N -0.185 120.184 120.570 -0.335 0.000 2.264 296 I HA -0.242 3.934 4.170 0.010 0.000 0.248 296 I C 2.435 178.478 176.117 -0.123 0.000 1.111 296 I CA 2.004 63.151 61.300 -0.256 0.000 1.382 296 I CB -0.207 37.592 38.000 -0.335 0.000 1.060 296 I HN 0.438 nan 8.210 nan 0.000 0.418 297 R N -0.257 120.049 120.500 -0.325 0.000 2.080 297 R HA 0.003 4.350 4.340 0.010 0.000 0.222 297 R C 2.276 178.211 176.300 -0.609 0.000 1.107 297 R CA 0.969 56.519 56.100 -0.916 0.000 0.980 297 R CB -0.284 29.474 30.300 -0.903 0.000 0.879 297 R HN 0.332 nan 8.270 nan 0.000 0.439 298 L N 0.709 121.711 121.223 -0.370 0.000 2.017 298 L HA -0.188 4.158 4.340 0.010 0.000 0.208 298 L C 2.615 179.369 176.870 -0.195 0.000 1.073 298 L CA 1.675 56.358 54.840 -0.261 0.000 0.745 298 L CB -0.327 41.612 42.059 -0.200 0.000 0.894 298 L HN 0.354 nan 8.230 nan 0.000 0.432 299 Q N -1.075 118.623 119.800 -0.171 0.000 2.049 299 Q HA -0.149 4.197 4.340 0.010 0.000 0.198 299 Q C 2.150 178.102 176.000 -0.080 0.000 0.971 299 Q CA 1.908 57.642 55.803 -0.115 0.000 0.833 299 Q CB -0.227 28.447 28.738 -0.107 0.000 0.896 299 Q HN 0.425 nan 8.270 nan 0.000 0.434 300 T N 0.873 115.380 114.554 -0.079 0.000 2.759 300 T HA -0.125 4.231 4.350 0.010 0.000 0.269 300 T C 1.632 176.425 174.700 0.155 0.000 1.042 300 T CA 1.091 63.207 62.100 0.028 0.000 1.140 300 T CB -0.008 68.906 68.868 0.077 0.000 0.864 300 T HN 0.145 nan 8.240 nan 0.000 0.455 301 M N 0.562 120.169 119.600 0.010 0.000 2.476 301 M HA 0.345 4.832 4.480 0.010 0.000 0.262 301 M C 2.630 178.988 176.300 0.096 0.000 1.111 301 M CA 0.224 55.596 55.300 0.120 0.000 1.127 301 M CB -1.316 31.189 32.600 -0.159 0.000 1.376 301 M HN 0.255 nan 8.290 nan 0.000 0.465 302 A N 0.109 122.923 122.820 -0.010 0.000 2.125 302 A HA -0.169 4.158 4.320 0.010 0.000 0.219 302 A C 2.095 179.677 177.584 -0.002 0.000 1.156 302 A CA 1.224 53.248 52.037 -0.022 0.000 0.671 302 A CB -0.525 18.444 19.000 -0.052 0.000 0.794 302 A HN 0.608 nan 8.150 nan 0.000 0.459 303 Q N -1.481 118.313 119.800 -0.011 0.000 2.096 303 Q HA -0.063 4.284 4.340 0.010 0.000 0.197 303 Q C -0.199 175.726 176.000 -0.125 0.000 0.964 303 Q CA 0.684 56.419 55.803 -0.114 0.000 0.838 303 Q CB -0.154 28.445 28.738 -0.231 0.000 0.906 303 Q HN 0.797 nan 8.270 nan 0.000 0.444 304 Y N 2.443 122.819 120.300 0.128 0.000 2.532 304 Y HA -0.015 4.541 4.550 0.010 0.000 0.337 304 Y C 0.214 176.198 175.900 0.141 0.000 1.274 304 Y CA -0.294 57.930 58.100 0.207 0.000 1.817 304 Y CB -0.243 38.388 38.460 0.285 0.000 1.769 304 Y HN 0.187 nan 8.280 nan 0.000 0.447 305 D N -0.319 120.196 120.400 0.191 0.000 2.424 305 D HA 0.146 4.792 4.640 0.010 0.000 0.220 305 D C 0.618 177.036 176.300 0.196 0.000 1.150 305 D CA -0.130 53.959 54.000 0.149 0.000 0.831 305 D CB 0.345 41.188 40.800 0.072 0.000 0.981 305 D HN 0.433 nan 8.370 nan 0.000 0.500 306 G N 0.249 109.224 108.800 0.291 0.000 2.588 306 G HA2 0.379 4.345 3.960 0.010 0.000 0.312 306 G HA3 0.379 4.345 3.960 0.010 0.000 0.312 306 G C -1.783 173.432 174.900 0.525 0.000 1.257 306 G CA -0.595 44.709 45.100 0.340 0.000 0.994 306 G HN 0.062 nan 8.290 nan 0.000 0.498 307 Y N 2.244 122.751 120.300 0.345 0.000 2.331 307 Y HA 0.661 5.217 4.550 0.010 0.000 0.338 307 Y C 0.157 176.222 175.900 0.274 0.000 0.992 307 Y CA -1.054 57.245 58.100 0.332 0.000 1.121 307 Y CB 1.873 40.499 38.460 0.278 0.000 1.184 307 Y HN 0.733 nan 8.280 nan 0.000 0.469 308 A N 6.072 128.847 122.820 -0.076 0.000 2.401 308 A HA 0.710 5.037 4.320 0.010 0.000 0.310 308 A C -1.275 175.889 177.584 -0.700 0.000 1.075 308 A CA -0.987 50.798 52.037 -0.419 0.000 0.746 308 A CB 1.510 20.182 19.000 -0.548 0.000 1.277 308 A HN 0.698 nan 8.150 nan 0.000 0.425 309 K N -0.236 119.647 120.400 -0.861 0.000 2.281 309 K HA 0.766 5.092 4.320 0.010 0.000 0.242 309 K C -1.004 175.069 176.600 -0.879 0.000 0.971 309 K CA -0.339 55.367 56.287 -0.968 0.000 0.834 309 K CB 1.845 33.760 32.500 -0.975 0.000 1.181 309 K HN 1.518 nan 8.250 nan 0.000 0.435 310 C N -0.153 118.770 119.300 -0.628 0.000 3.136 310 C HA 0.500 4.966 4.460 0.010 0.000 0.376 310 C C -1.269 173.546 174.990 -0.292 0.000 1.114 310 C CA -0.771 58.000 59.018 -0.411 0.000 1.110 310 C CB 0.858 28.430 27.740 -0.280 0.000 1.452 310 C HN 0.761 nan 8.230 nan 0.000 0.542 311 S N 1.195 116.650 115.700 -0.407 0.000 2.718 311 S HA 0.979 5.455 4.470 0.010 0.000 0.300 311 S C -0.192 173.955 174.600 -0.756 0.000 1.117 311 S CA -0.047 57.807 58.200 -0.577 0.000 1.002 311 S CB 1.865 64.591 63.200 -0.790 0.000 1.092 311 S HN 1.346 nan 8.310 nan 0.000 0.542 312 T N -0.050 114.187 114.554 -0.528 0.000 2.677 312 T HA 0.470 4.826 4.350 0.010 0.000 0.305 312 T C -1.800 172.931 174.700 0.053 0.000 1.569 312 T CA -0.638 61.373 62.100 -0.149 0.000 0.984 312 T CB 0.080 68.904 68.868 -0.073 0.000 1.629 312 T HN 0.292 nan 8.240 nan 0.000 0.494 313 I N 2.396 123.031 120.570 0.109 0.000 2.529 313 I HA 0.447 4.623 4.170 0.010 0.000 0.284 313 I C 1.628 177.712 176.117 -0.055 0.000 1.082 313 I CA -0.057 61.275 61.300 0.053 0.000 1.406 313 I CB 0.127 38.152 38.000 0.041 0.000 1.405 313 I HN 0.769 nan 8.210 nan 0.000 0.548 314 G N 4.462 113.195 108.800 -0.112 0.000 2.268 314 G HA2 -0.173 3.793 3.960 0.010 0.000 0.257 314 G HA3 -0.173 3.793 3.960 0.010 0.000 0.257 314 G C 0.132 174.796 174.900 -0.393 0.000 0.827 314 G CA 0.086 45.018 45.100 -0.280 0.000 0.960 314 G HN 0.924 nan 8.290 nan 0.000 0.353 315 N N 2.224 120.664 118.700 -0.434 0.000 2.839 315 N HA 0.126 4.873 4.740 0.010 0.000 0.230 315 N C 0.756 176.132 175.510 -0.223 0.000 1.388 315 N CA -0.712 52.137 53.050 -0.335 0.000 0.747 315 N CB 0.210 38.624 38.487 -0.122 0.000 1.411 315 N HN 0.383 nan 8.380 nan 0.000 0.556 316 F N 0.428 120.265 119.950 -0.189 0.000 2.481 316 F HA -0.122 4.411 4.527 0.010 0.000 0.297 316 F C 1.572 177.361 175.800 -0.019 0.000 1.095 316 F CA 0.364 58.239 58.000 -0.209 0.000 1.465 316 F CB 0.036 38.902 39.000 -0.222 0.000 1.098 316 F HN 0.435 nan 8.300 nan 0.000 0.585 317 N N 0.519 119.274 118.700 0.091 0.000 2.521 317 N HA 0.073 4.819 4.740 0.010 0.000 0.188 317 N C -0.101 175.387 175.510 -0.035 0.000 1.146 317 N CA 0.255 53.326 53.050 0.034 0.000 0.893 317 N CB -0.006 38.476 38.487 -0.009 0.000 0.975 317 N HN 0.189 nan 8.380 nan 0.000 0.451 318 L N 0.735 121.970 121.223 0.021 0.000 2.260 318 L HA 0.327 4.673 4.340 0.010 0.000 0.289 318 L C 0.453 177.358 176.870 0.058 0.000 1.057 318 L CA -0.456 54.360 54.840 -0.040 0.000 0.811 318 L CB 0.884 42.932 42.059 -0.019 0.000 1.184 318 L HN 0.076 nan 8.230 nan 0.000 0.429 319 T N 0.762 115.317 114.554 0.002 0.000 2.916 319 T HA 0.568 4.925 4.350 0.010 0.000 0.292 319 T C -2.832 171.846 174.700 -0.036 0.000 1.064 319 T CA -2.577 59.559 62.100 0.060 0.000 1.011 319 T CB 2.162 71.123 68.868 0.155 0.000 1.152 319 T HN 0.105 nan 8.240 nan 0.000 0.510 320 P HA 0.399 nan 4.420 nan 0.000 0.269 320 P C 0.831 177.763 177.300 -0.612 0.000 1.263 320 P CA 0.763 63.681 63.100 -0.304 0.000 0.813 320 P CB 0.235 31.748 31.700 -0.311 0.000 0.868 321 G N 1.838 110.353 108.800 -0.476 0.000 2.227 321 G HA2 -0.123 3.844 3.960 0.010 0.000 0.168 321 G HA3 -0.123 3.844 3.960 0.010 0.000 0.168 321 G C 0.003 174.729 174.900 -0.289 0.000 1.006 321 G CA -0.020 44.742 45.100 -0.563 0.000 0.684 321 G HN 0.546 nan 8.290 nan 0.000 0.489 322 V N -0.892 118.913 119.914 -0.182 0.000 2.644 322 V HA 0.767 4.893 4.120 0.010 0.000 0.295 322 V C 0.678 176.727 176.094 -0.076 0.000 1.053 322 V CA -0.907 61.328 62.300 -0.110 0.000 0.987 322 V CB 1.730 33.468 31.823 -0.142 0.000 1.006 322 V HN 0.411 nan 8.190 nan 0.000 0.472 323 K N 2.676 123.058 120.400 -0.029 0.000 2.202 323 K HA 0.657 4.983 4.320 0.010 0.000 0.264 323 K C -1.046 175.480 176.600 -0.123 0.000 1.010 323 K CA -0.519 55.713 56.287 -0.092 0.000 0.940 323 K CB 0.773 33.247 32.500 -0.044 0.000 0.983 323 K HN 0.809 nan 8.250 nan 0.000 0.475 324 I N 2.347 122.807 120.570 -0.183 0.000 2.752 324 I HA 0.412 4.588 4.170 0.010 0.000 0.295 324 I C -0.805 175.152 176.117 -0.266 0.000 1.219 324 I CA -0.859 60.294 61.300 -0.246 0.000 1.030 324 I CB 2.107 39.874 38.000 -0.388 0.000 1.259 324 I HN 0.593 nan 8.210 nan 0.000 0.423 325 I N 4.092 124.434 120.570 -0.381 0.000 2.497 325 I HA 0.639 4.815 4.170 0.010 0.000 0.284 325 I C -1.362 174.518 176.117 -0.395 0.000 1.060 325 I CA -0.560 60.607 61.300 -0.222 0.000 1.071 325 I CB 1.104 39.028 38.000 -0.127 0.000 1.216 325 I HN 0.334 nan 8.210 nan 0.000 0.442 326 F N 3.756 123.510 119.950 -0.326 0.000 2.424 326 F HA 0.540 5.073 4.527 0.011 0.000 0.356 326 F C 1.029 176.621 175.800 -0.346 0.000 1.110 326 F CA -0.275 57.429 58.000 -0.493 0.000 1.161 326 F CB 0.450 38.859 39.000 -0.985 0.000 1.115 326 F HN 0.775 nan 8.300 nan 0.000 0.507 327 N N 1.674 120.310 118.700 -0.107 0.000 2.434 327 N HA 0.456 5.202 4.740 0.010 0.000 0.272 327 N C -1.106 174.390 175.510 -0.023 0.000 1.040 327 N CA -0.663 52.379 53.050 -0.013 0.000 0.956 327 N CB 1.035 39.544 38.487 0.038 0.000 1.108 327 N HN 0.660 nan 8.380 nan 0.000 0.481 328 D N 0.033 120.470 120.400 0.062 0.000 2.671 328 D HA 0.648 5.294 4.640 0.010 0.000 0.232 328 D C 1.289 177.652 176.300 0.106 0.000 1.114 328 D CA 0.261 54.315 54.000 0.089 0.000 0.858 328 D CB 1.767 42.724 40.800 0.263 0.000 1.544 328 D HN 0.442 nan 8.370 nan 0.000 0.471 329 S N 1.970 117.716 115.700 0.076 0.000 2.447 329 S HA 0.040 4.517 4.470 0.010 0.000 0.233 329 S C 1.643 176.284 174.600 0.068 0.000 1.006 329 S CA 1.743 59.979 58.200 0.059 0.000 0.957 329 S CB -0.490 62.734 63.200 0.040 0.000 0.773 329 S HN 0.549 nan 8.310 nan 0.000 0.507 330 K N 0.464 120.920 120.400 0.095 0.000 2.437 330 K HA 0.574 4.900 4.320 0.010 0.000 0.205 330 K C 0.541 177.188 176.600 0.078 0.000 1.026 330 K CA 0.828 57.159 56.287 0.074 0.000 1.153 330 K CB -1.973 30.567 32.500 0.067 0.000 0.863 330 K HN 1.450 nan 8.250 nan 0.000 0.502 331 N N -0.252 118.519 118.700 0.120 0.000 2.722 331 N HA -0.133 4.613 4.740 0.010 0.000 0.274 331 N C 0.930 176.479 175.510 0.065 0.000 0.987 331 N CA 1.563 54.691 53.050 0.131 0.000 0.817 331 N CB -2.237 36.300 38.487 0.083 0.000 0.921 331 N HN 1.315 nan 8.380 nan 0.000 0.565 332 Q N -1.140 118.659 119.800 -0.002 0.000 2.198 332 Q HA 0.578 4.924 4.340 0.010 0.000 0.209 332 Q C 0.151 175.745 176.000 -0.676 0.000 0.848 332 Q CA 0.552 56.118 55.803 -0.395 0.000 0.974 332 Q CB -0.306 28.085 28.738 -0.577 0.000 1.115 332 Q HN 1.142 nan 8.270 nan 0.000 0.494 333 F N -0.487 119.560 119.950 0.162 0.000 2.809 333 F HA 0.502 5.034 4.527 0.010 0.000 0.369 333 F C 0.796 176.731 175.800 0.224 0.000 1.225 333 F CA -0.865 57.291 58.000 0.260 0.000 1.201 333 F CB 1.174 40.261 39.000 0.144 0.000 1.527 333 F HN 0.016 nan 8.300 nan 0.000 0.565 334 K N 0.222 120.793 120.400 0.284 0.000 2.577 334 K HA 0.486 4.812 4.320 0.010 0.000 0.210 334 K C 0.367 177.088 176.600 0.201 0.000 1.048 334 K CA 0.477 56.884 56.287 0.200 0.000 1.188 334 K CB -0.649 31.917 32.500 0.110 0.000 0.910 334 K HN 0.528 nan 8.250 nan 0.000 0.483 335 T N -2.585 112.154 114.554 0.308 0.000 2.916 335 T HA 0.559 4.915 4.350 0.010 0.000 0.292 335 T C -0.755 174.122 174.700 0.295 0.000 1.064 335 T CA -0.819 61.419 62.100 0.230 0.000 1.011 335 T CB 1.664 70.610 68.868 0.130 0.000 1.152 335 T HN 0.259 nan 8.240 nan 0.000 0.510 336 E N 0.393 120.662 120.200 0.116 0.000 2.216 336 E HA 0.508 4.864 4.350 0.010 0.000 0.279 336 E C -1.123 175.370 176.600 -0.178 0.000 0.997 336 E CA -0.532 55.881 56.400 0.021 0.000 0.817 336 E CB 0.903 30.535 29.700 -0.112 0.000 1.096 336 E HN 0.417 nan 8.360 nan 0.000 0.393 337 F N 1.455 121.207 119.950 -0.331 0.000 2.497 337 F HA 0.440 4.974 4.527 0.010 0.000 0.331 337 F C -0.526 174.782 175.800 -0.821 0.000 1.060 337 F CA -0.589 57.195 58.000 -0.361 0.000 0.989 337 F CB 0.887 39.895 39.000 0.014 0.000 1.245 337 F HN 0.331 nan 8.300 nan 0.000 0.486 338 Y N -0.032 120.071 120.300 -0.329 0.000 2.361 338 Y HA 0.426 4.982 4.550 0.010 0.000 0.328 338 Y C -0.668 174.858 175.900 -0.623 0.000 1.044 338 Y CA -1.366 56.360 58.100 -0.624 0.000 1.085 338 Y CB 1.351 39.180 38.460 -1.052 0.000 1.194 338 Y HN 0.167 nan 8.280 nan 0.000 0.438 339 V N 3.420 123.202 119.914 -0.220 0.000 2.434 339 V HA -0.074 4.052 4.120 0.010 0.000 0.281 339 V C 0.588 176.593 176.094 -0.148 0.000 1.005 339 V CA 0.713 62.917 62.300 -0.161 0.000 1.089 339 V CB 0.573 32.306 31.823 -0.149 0.000 0.978 339 V HN 0.869 nan 8.190 nan 0.000 0.474 340 D N 3.605 124.009 120.400 0.006 0.000 2.324 340 D HA 0.060 4.706 4.640 0.010 0.000 0.212 340 D C 0.621 176.924 176.300 0.005 0.000 0.984 340 D CA 0.674 54.727 54.000 0.089 0.000 0.885 340 D CB 0.582 41.705 40.800 0.537 0.000 0.996 340 D HN 0.687 nan 8.370 nan 0.000 0.505 341 E N 0.009 120.248 120.200 0.065 0.000 2.311 341 E HA 0.315 4.671 4.350 0.010 0.000 0.281 341 E C -1.903 174.729 176.600 0.054 0.000 0.905 341 E CA -0.599 55.825 56.400 0.040 0.000 0.778 341 E CB 2.895 32.613 29.700 0.030 0.000 1.240 341 E HN -0.097 nan 8.360 nan 0.000 0.410 342 V N 5.312 125.222 119.914 -0.007 0.000 2.628 342 V HA 0.620 4.747 4.120 0.010 0.000 0.306 342 V C -1.029 175.009 176.094 -0.093 0.000 1.045 342 V CA -0.452 61.820 62.300 -0.048 0.000 0.905 342 V CB 1.361 33.104 31.823 -0.134 0.000 0.997 342 V HN 0.580 nan 8.190 nan 0.000 0.436 343 I N 6.866 127.418 120.570 -0.030 0.000 2.583 343 I HA 0.411 4.588 4.170 0.010 0.000 0.276 343 I C -0.686 175.501 176.117 0.118 0.000 1.089 343 I CA -0.612 60.712 61.300 0.040 0.000 1.103 343 I CB 0.906 39.010 38.000 0.173 0.000 1.209 343 I HN 0.590 nan 8.210 nan 0.000 0.484 344 H N 4.907 124.090 119.070 0.187 0.000 2.615 344 H HA 0.352 4.914 4.556 0.010 0.000 0.363 344 H C -0.020 175.413 175.328 0.175 0.000 1.148 344 H CA -0.333 55.828 56.048 0.189 0.000 1.401 344 H CB 1.101 31.044 29.762 0.301 0.000 1.461 344 H HN 0.612 nan 8.280 nan 0.000 0.588 345 E N 0.062 120.429 120.200 0.278 0.000 2.649 345 E HA 0.511 4.868 4.350 0.010 0.000 0.310 345 E C -0.704 175.991 176.600 0.158 0.000 1.036 345 E CA -0.523 56.001 56.400 0.206 0.000 0.772 345 E CB -0.026 29.806 29.700 0.221 0.000 1.513 345 E HN 0.387 nan 8.360 nan 0.000 0.384 346 L N 1.197 122.514 121.223 0.156 0.000 2.770 346 L HA 0.932 5.278 4.340 0.010 0.000 0.229 346 L C 0.503 177.417 176.870 0.073 0.000 1.173 346 L CA -0.158 54.747 54.840 0.109 0.000 0.871 346 L CB 0.915 43.049 42.059 0.124 0.000 1.682 346 L HN 0.580 nan 8.230 nan 0.000 0.523 347 S N -3.071 112.650 115.700 0.035 0.000 2.627 347 S HA 0.300 4.776 4.470 0.010 0.000 0.268 347 S C 0.569 175.163 174.600 -0.011 0.000 1.130 347 S CA 0.187 58.405 58.200 0.030 0.000 0.819 347 S CB 0.662 63.889 63.200 0.045 0.000 1.100 347 S HN 1.607 nan 8.310 nan 0.000 0.465 348 N N 1.875 120.578 118.700 0.005 0.000 2.493 348 N HA -0.077 4.670 4.740 0.010 0.000 0.191 348 N C 0.901 176.408 175.510 -0.006 0.000 1.041 348 N CA 2.377 55.423 53.050 -0.005 0.000 0.904 348 N CB -0.807 37.702 38.487 0.036 0.000 0.948 348 N HN 0.611 nan 8.380 nan 0.000 0.446 349 N N -0.986 117.717 118.700 0.005 0.000 2.831 349 N HA 0.217 4.963 4.740 0.010 0.000 0.233 349 N C 0.729 176.253 175.510 0.022 0.000 1.031 349 N CA 0.696 53.782 53.050 0.060 0.000 1.198 349 N CB -0.881 37.653 38.487 0.078 0.000 1.595 349 N HN 0.624 nan 8.380 nan 0.000 0.588 350 N N -1.567 117.146 118.700 0.022 0.000 2.531 350 N HA 0.729 5.476 4.740 0.010 0.000 0.290 350 N C -0.426 175.086 175.510 0.003 0.000 1.257 350 N CA 0.114 53.174 53.050 0.016 0.000 0.863 350 N CB 1.264 39.774 38.487 0.039 0.000 1.320 350 N HN 1.219 nan 8.380 nan 0.000 0.538 351 S N -0.150 115.546 115.700 -0.007 0.000 2.672 351 S HA 0.636 5.113 4.470 0.010 0.000 0.291 351 S C -0.886 173.706 174.600 -0.013 0.000 1.145 351 S CA -0.506 57.701 58.200 0.011 0.000 1.013 351 S CB 0.447 63.649 63.200 0.004 0.000 1.017 351 S HN 0.906 nan 8.310 nan 0.000 0.487 352 V N 3.175 123.096 119.914 0.011 0.000 2.398 352 V HA 0.605 4.731 4.120 0.010 0.000 0.286 352 V C 0.258 176.260 176.094 -0.152 0.000 1.026 352 V CA -0.513 61.746 62.300 -0.069 0.000 0.868 352 V CB 1.367 33.143 31.823 -0.078 0.000 0.982 352 V HN 0.834 nan 8.190 nan 0.000 0.443 353 T N 4.693 119.153 114.554 -0.155 0.000 2.799 353 T HA 0.437 4.793 4.350 0.010 0.000 0.286 353 T C -0.458 174.085 174.700 -0.261 0.000 0.973 353 T CA -0.278 61.789 62.100 -0.054 0.000 1.035 353 T CB 0.170 69.086 68.868 0.079 0.000 0.932 353 T HN 0.594 nan 8.240 nan 0.000 0.469 354 H N 2.996 122.104 119.070 0.063 0.000 2.511 354 H HA 0.433 4.995 4.556 0.010 0.000 0.328 354 H C -0.863 174.485 175.328 0.034 0.000 1.044 354 H CA -0.827 55.237 56.048 0.025 0.000 1.212 354 H CB 1.434 31.262 29.762 0.110 0.000 1.428 354 H HN 0.238 nan 8.280 nan 0.000 0.483 355 L N 4.383 125.641 121.223 0.058 0.000 2.298 355 L HA 0.247 4.594 4.340 0.010 0.000 0.284 355 L C -0.917 175.890 176.870 -0.105 0.000 1.013 355 L CA -0.375 54.468 54.840 0.005 0.000 0.824 355 L CB 0.546 42.574 42.059 -0.051 0.000 1.221 355 L HN 0.516 nan 8.230 nan 0.000 0.418 356 Y N 5.052 125.264 120.300 -0.147 0.000 2.402 356 Y HA 0.626 5.182 4.550 0.009 0.000 0.332 356 Y C -0.075 175.639 175.900 -0.311 0.000 0.960 356 Y CA -0.640 57.283 58.100 -0.294 0.000 1.228 356 Y CB 1.226 39.576 38.460 -0.183 0.000 1.120 356 Y HN 0.510 nan 8.280 nan 0.000 0.491 357 M N 3.916 123.351 119.600 -0.276 0.000 2.690 357 M HA 0.618 5.104 4.480 0.010 0.000 0.302 357 M C -0.971 175.367 176.300 0.063 0.000 1.234 357 M CA -0.874 54.382 55.300 -0.073 0.000 0.853 357 M CB 1.766 34.392 32.600 0.043 0.000 1.748 357 M HN 0.384 nan 8.290 nan 0.000 0.469 358 F N -2.192 117.962 119.950 0.340 0.000 2.557 358 F HA 1.027 5.560 4.527 0.010 0.000 0.336 358 F C -0.227 175.732 175.800 0.266 0.000 1.058 358 F CA -0.695 57.579 58.000 0.457 0.000 0.988 358 F CB 1.582 40.914 39.000 0.554 0.000 1.275 358 F HN 0.661 nan 8.300 nan 0.000 0.488 359 T N 0.302 115.161 114.554 0.509 0.000 2.733 359 T HA 0.256 4.612 4.350 0.010 0.000 0.312 359 T C -1.758 173.126 174.700 0.307 0.000 1.590 359 T CA -1.060 61.179 62.100 0.233 0.000 1.005 359 T CB 1.027 69.486 68.868 -0.682 0.000 1.528 359 T HN 1.104 nan 8.240 nan 0.000 0.496 360 N N 1.318 120.110 118.700 0.152 0.000 2.483 360 N HA 0.528 5.274 4.740 0.010 0.000 0.269 360 N C 0.132 175.629 175.510 -0.022 0.000 1.209 360 N CA -0.188 52.843 53.050 -0.031 0.000 0.969 360 N CB 1.570 39.942 38.487 -0.191 0.000 1.173 360 N HN 0.722 nan 8.380 nan 0.000 0.475 361 A N -0.361 122.434 122.820 -0.041 0.000 2.564 361 A HA 0.373 4.699 4.320 0.010 0.000 0.279 361 A C 0.321 177.875 177.584 -0.049 0.000 1.232 361 A CA -0.091 51.920 52.037 -0.044 0.000 0.950 361 A CB -0.023 18.953 19.000 -0.040 0.000 1.138 361 A HN 0.812 nan 8.150 nan 0.000 0.526 362 T N -1.796 112.727 114.554 -0.052 0.000 3.564 362 T HA 0.228 4.585 4.350 0.010 0.000 0.141 362 T C -0.045 174.632 174.700 -0.039 0.000 0.627 362 T CA 0.382 62.457 62.100 -0.042 0.000 0.808 362 T CB 0.165 69.006 68.868 -0.044 0.000 0.815 362 T HN 0.430 nan 8.240 nan 0.000 0.254 363 K N -0.166 120.199 120.400 -0.060 0.000 9.001 363 K HA 0.066 4.393 4.320 0.010 0.000 0.879 363 K C -2.084 174.499 176.600 -0.028 0.000 1.390 363 K CA 0.175 56.432 56.287 -0.050 0.000 0.882 363 K CB -0.866 31.631 32.500 -0.004 0.000 1.334 363 K HN 0.516 nan 8.250 nan 0.000 0.622 364 L N -1.191 120.034 121.223 0.002 0.000 5.046 364 L HA -0.015 4.332 4.340 0.010 0.000 0.264 364 L C -0.551 176.334 176.870 0.025 0.000 1.092 364 L CA 0.578 55.423 54.840 0.009 0.000 0.809 364 L CB -0.817 41.237 42.059 -0.008 0.000 1.208 364 L HN 0.933 nan 8.230 nan 0.000 0.103 365 E N 0.322 120.540 120.200 0.030 0.000 2.259 365 E HA 0.557 4.914 4.350 0.010 0.000 0.281 365 E C 0.721 177.330 176.600 0.016 0.000 1.037 365 E CA 0.046 56.468 56.400 0.038 0.000 0.854 365 E CB 1.314 31.040 29.700 0.043 0.000 1.051 365 E HN 0.679 nan 8.360 nan 0.000 0.409 366 T N -1.800 112.759 114.554 0.009 0.000 3.056 366 T HA 0.178 4.535 4.350 0.010 0.000 0.241 366 T C 2.529 177.223 174.700 -0.010 0.000 1.006 366 T CA 1.964 64.054 62.100 -0.016 0.000 1.115 366 T CB -1.007 67.836 68.868 -0.042 0.000 0.939 366 T HN 1.641 nan 8.240 nan 0.000 0.462 367 I N 1.299 121.871 120.570 0.004 0.000 2.587 367 I HA -0.310 3.867 4.170 0.010 0.000 0.264 367 I C 1.168 177.324 176.117 0.065 0.000 0.961 367 I CA 2.636 63.955 61.300 0.031 0.000 1.417 367 I CB -1.745 36.287 38.000 0.054 0.000 1.069 367 I HN 0.548 nan 8.210 nan 0.000 0.464 368 D N -0.601 119.829 120.400 0.049 0.000 2.739 368 D HA 0.355 5.001 4.640 0.010 0.000 0.335 368 D C -2.106 174.233 176.300 0.064 0.000 1.216 368 D CA -0.589 53.456 54.000 0.075 0.000 0.808 368 D CB 0.516 41.341 40.800 0.041 0.000 1.121 368 D HN 0.617 nan 8.370 nan 0.000 0.499 369 P HA 0.095 nan 4.420 nan 0.000 0.237 369 P C -0.466 176.886 177.300 0.085 0.000 1.723 369 P CA -0.095 63.023 63.100 0.029 0.000 0.882 369 P CB -0.098 31.561 31.700 -0.069 0.000 1.810 370 V N -1.033 118.915 119.914 0.057 0.000 3.706 370 V HA -0.264 3.862 4.120 0.010 0.000 0.528 370 V C 0.432 176.474 176.094 -0.088 0.000 0.682 370 V CA 0.863 63.153 62.300 -0.016 0.000 2.086 370 V CB -0.902 30.907 31.823 -0.024 0.000 2.492 370 V HN 0.457 nan 8.190 nan 0.000 0.516 371 K N 2.898 123.130 120.400 -0.279 0.000 2.281 371 K HA 0.909 5.236 4.320 0.010 0.000 0.242 371 K C -1.040 175.406 176.600 -0.257 0.000 0.971 371 K CA -0.972 54.961 56.287 -0.589 0.000 0.834 371 K CB 2.692 34.619 32.500 -0.955 0.000 1.181 371 K HN 0.451 nan 8.250 nan 0.000 0.435 372 V N 1.591 121.419 119.914 -0.142 0.000 2.614 372 V HA 0.211 4.337 4.120 0.010 0.000 0.281 372 V C -0.211 175.996 176.094 0.189 0.000 1.031 372 V CA -1.130 61.185 62.300 0.025 0.000 0.899 372 V CB 1.072 32.899 31.823 0.008 0.000 1.037 372 V HN 0.877 nan 8.190 nan 0.000 0.456 373 K N 2.259 122.750 120.400 0.152 0.000 2.469 373 K HA 0.192 4.518 4.320 0.010 0.000 0.274 373 K C 0.181 176.751 176.600 -0.050 0.000 0.983 373 K CA 0.255 56.569 56.287 0.046 0.000 0.974 373 K CB 0.139 32.621 32.500 -0.031 0.000 0.913 373 K HN 0.874 nan 8.250 nan 0.000 0.493 374 N N 1.386 120.014 118.700 -0.120 0.000 2.401 374 N HA 0.255 5.002 4.740 0.010 0.000 0.255 374 N C 1.600 176.956 175.510 -0.257 0.000 1.110 374 N CA 0.496 53.433 53.050 -0.188 0.000 0.949 374 N CB 0.754 39.161 38.487 -0.133 0.000 1.110 374 N HN 0.765 nan 8.380 nan 0.000 0.490 375 E N 4.001 123.972 120.200 -0.383 0.000 2.086 375 E HA -0.204 4.153 4.350 0.010 0.000 0.200 375 E C 0.211 176.685 176.600 -0.210 0.000 1.012 375 E CA 1.563 57.768 56.400 -0.325 0.000 0.812 375 E CB -0.801 28.667 29.700 -0.387 0.000 0.743 375 E HN 0.651 nan 8.360 nan 0.000 0.453 376 F N -1.134 118.824 119.950 0.014 0.000 2.307 376 F HA 0.767 5.300 4.527 0.010 0.000 0.369 376 F C 0.120 175.933 175.800 0.023 0.000 1.076 376 F CA -1.398 56.612 58.000 0.017 0.000 1.149 376 F CB 0.388 39.403 39.000 0.026 0.000 1.410 376 F HN 0.268 nan 8.300 nan 0.000 0.481 377 K N 0.000 120.492 120.400 0.154 0.000 2.780 377 K HA 0.000 4.326 4.320 0.010 0.000 0.191 377 K CA 0.000 56.353 56.287 0.111 0.000 0.838 377 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 377 K HN 0.000 nan 8.250 nan 0.000 0.543