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 1jkv_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SYLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.133 176.300 -0.278 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 F N 1.735 121.737 119.950 0.086 0.000 2.561 2 F HA 0.730 5.261 4.527 0.008 0.000 0.321 2 F C -0.230 175.619 175.800 0.081 0.000 1.065 2 F CA -0.604 57.452 58.000 0.092 0.000 0.934 2 F CB 1.777 40.839 39.000 0.104 0.000 1.215 2 F HN 0.244 nan 8.300 nan 0.000 0.471 3 K N 0.576 121.138 120.400 0.271 0.000 2.443 3 K HA 0.347 4.671 4.320 0.007 0.000 0.251 3 K C -1.547 175.195 176.600 0.237 0.000 0.972 3 K CA -0.729 55.679 56.287 0.201 0.000 0.833 3 K CB 2.535 35.106 32.500 0.119 0.000 1.317 3 K HN 0.749 nan 8.250 nan 0.000 0.441 4 H N 0.273 119.398 119.070 0.091 0.000 2.637 4 H HA 0.355 4.915 4.556 0.007 0.000 0.363 4 H C -1.354 174.006 175.328 0.052 0.000 1.131 4 H CA -0.155 55.936 56.048 0.071 0.000 1.183 4 H CB 2.275 32.069 29.762 0.053 0.000 1.637 4 H HN 0.548 nan 8.280 nan 0.000 0.531 5 T N 3.276 117.495 114.554 -0.558 0.000 2.855 5 T HA 0.254 4.609 4.350 0.007 0.000 0.281 5 T C 1.120 175.389 174.700 -0.718 0.000 1.007 5 T CA -0.738 61.089 62.100 -0.454 0.000 1.009 5 T CB 0.947 69.697 68.868 -0.196 0.000 0.983 5 T HN 0.654 nan 8.240 nan 0.000 0.455 6 R N 2.214 122.521 120.500 -0.321 0.000 2.189 6 R HA 0.068 4.413 4.340 0.007 0.000 0.223 6 R C 0.433 176.686 176.300 -0.078 0.000 1.092 6 R CA 0.700 56.728 56.100 -0.120 0.000 0.989 6 R CB -0.138 30.163 30.300 0.002 0.000 0.876 6 R HN 0.575 nan 8.270 nan 0.000 0.457 7 K N 1.543 121.886 120.400 -0.095 0.000 2.368 7 K HA 0.130 4.454 4.320 0.007 0.000 0.282 7 K C 0.149 176.727 176.600 -0.036 0.000 1.035 7 K CA -0.102 56.154 56.287 -0.051 0.000 0.973 7 K CB 0.661 33.132 32.500 -0.049 0.000 0.957 7 K HN -0.045 nan 8.250 nan 0.000 0.474 8 L N 2.718 123.936 121.223 -0.008 0.000 2.452 8 L HA -0.025 4.319 4.340 0.007 0.000 0.267 8 L C 2.064 178.942 176.870 0.013 0.000 1.188 8 L CA 0.069 54.922 54.840 0.022 0.000 0.821 8 L CB 0.401 42.475 42.059 0.025 0.000 1.102 8 L HN 0.760 nan 8.230 nan 0.000 0.470 9 Q N 1.522 121.362 119.800 0.067 0.000 2.061 9 Q HA -0.180 4.164 4.340 0.007 0.000 0.204 9 Q C -0.527 175.450 176.000 -0.037 0.000 0.984 9 Q CA 1.747 57.597 55.803 0.080 0.000 0.846 9 Q CB 0.246 29.120 28.738 0.226 0.000 0.902 9 Q HN 0.582 nan 8.270 nan 0.000 0.421 10 Y N -0.367 119.757 120.300 -0.293 0.000 2.597 10 Y HA 0.291 4.845 4.550 0.007 0.000 0.340 10 Y C -1.033 174.717 175.900 -0.251 0.000 1.097 10 Y CA -1.466 56.338 58.100 -0.493 0.000 1.037 10 Y CB 1.160 38.834 38.460 -1.310 0.000 1.305 10 Y HN 0.007 nan 8.280 nan 0.000 0.463 11 N N 2.111 120.393 118.700 -0.696 0.000 2.356 11 N HA 0.271 5.016 4.740 0.007 0.000 0.252 11 N C -0.592 174.872 175.510 -0.076 0.000 1.241 11 N CA 1.088 53.921 53.050 -0.361 0.000 0.861 11 N CB 0.953 39.166 38.487 -0.457 0.000 1.075 11 N HN 0.681 nan 8.380 nan 0.000 0.461 12 A N 1.947 124.755 122.820 -0.020 0.000 3.045 12 A HA 0.163 4.488 4.320 0.007 0.000 0.244 12 A C 0.077 177.692 177.584 0.051 0.000 0.917 12 A CA -0.494 51.582 52.037 0.065 0.000 1.075 12 A CB 0.144 19.215 19.000 0.119 0.000 1.202 12 A HN 0.557 nan 8.150 nan 0.000 0.486 13 K N 1.843 122.172 120.400 -0.118 0.000 2.426 13 K HA 0.571 4.895 4.320 0.007 0.000 0.254 13 K C -3.053 173.387 176.600 -0.267 0.000 0.936 13 K CA -1.981 54.062 56.287 -0.408 0.000 0.801 13 K CB 2.554 34.683 32.500 -0.618 0.000 1.139 13 K HN 0.242 nan 8.250 nan 0.000 0.424 14 P HA 0.167 nan 4.420 nan 0.000 0.279 14 P C -0.511 176.704 177.300 -0.142 0.000 1.252 14 P CA -0.237 62.789 63.100 -0.123 0.000 0.811 14 P CB 1.031 32.699 31.700 -0.054 0.000 1.035 15 D N 0.401 120.747 120.400 -0.090 0.000 2.178 15 D HA -0.024 4.620 4.640 0.007 0.000 0.202 15 D C 0.654 176.918 176.300 -0.059 0.000 0.974 15 D CA 1.488 55.442 54.000 -0.076 0.000 0.841 15 D CB 0.216 40.984 40.800 -0.054 0.000 0.953 15 D HN 0.378 nan 8.370 nan 0.000 0.478 16 R N -0.846 119.629 120.500 -0.043 0.000 2.774 16 R HA 0.392 4.736 4.340 0.007 0.000 0.272 16 R C -0.528 175.769 176.300 -0.004 0.000 1.000 16 R CA -0.620 55.468 56.100 -0.020 0.000 0.906 16 R CB 2.065 32.356 30.300 -0.015 0.000 1.227 16 R HN -0.067 nan 8.270 nan 0.000 0.468 17 S N 0.241 115.949 115.700 0.013 0.000 2.585 17 S HA 0.308 4.783 4.470 0.007 0.000 0.273 17 S C -0.292 174.321 174.600 0.023 0.000 1.339 17 S CA -0.279 57.938 58.200 0.029 0.000 1.028 17 S CB 1.067 64.291 63.200 0.040 0.000 0.906 17 S HN 0.619 nan 8.310 nan 0.000 0.528 18 D N 1.139 121.555 120.400 0.028 0.000 2.296 18 D HA 0.257 4.901 4.640 0.007 0.000 0.224 18 D C -2.469 173.852 176.300 0.035 0.000 1.324 18 D CA -1.345 52.672 54.000 0.027 0.000 0.940 18 D CB 1.570 42.382 40.800 0.019 0.000 1.492 18 D HN 0.289 nan 8.370 nan 0.000 0.531 19 P HA 0.019 nan 4.420 nan 0.000 0.236 19 P C 1.602 178.953 177.300 0.086 0.000 1.177 19 P CA 0.018 63.152 63.100 0.057 0.000 0.773 19 P CB 0.699 32.444 31.700 0.074 0.000 0.878 20 I N -0.689 119.923 120.570 0.069 0.000 2.286 20 I HA -0.105 4.069 4.170 0.007 0.000 0.245 20 I C 2.395 178.553 176.117 0.068 0.000 1.104 20 I CA 1.276 62.618 61.300 0.070 0.000 1.397 20 I CB -1.407 36.624 38.000 0.050 0.000 1.072 20 I HN -0.004 nan 8.210 nan 0.000 0.417 21 M N 1.324 120.956 119.600 0.053 0.000 2.175 21 M HA -0.043 4.441 4.480 0.007 0.000 0.264 21 M C 2.278 178.617 176.300 0.064 0.000 1.063 21 M CA 1.733 57.063 55.300 0.049 0.000 1.119 21 M CB -0.537 32.082 32.600 0.032 0.000 1.377 21 M HN 0.186 nan 8.290 nan 0.000 0.415 22 A N 0.098 122.956 122.820 0.063 0.000 1.892 22 A HA -0.256 4.068 4.320 0.007 0.000 0.218 22 A C 2.330 180.009 177.584 0.158 0.000 1.188 22 A CA 2.227 54.302 52.037 0.062 0.000 0.631 22 A CB -0.873 18.109 19.000 -0.029 0.000 0.822 22 A HN 0.602 nan 8.150 nan 0.000 0.447 23 R N -0.476 120.150 120.500 0.211 0.000 2.091 23 R HA -0.152 4.192 4.340 0.007 0.000 0.238 23 R C 2.436 178.812 176.300 0.126 0.000 1.136 23 R CA 1.647 57.876 56.100 0.215 0.000 0.959 23 R CB -0.268 30.123 30.300 0.152 0.000 0.856 23 R HN 0.560 nan 8.270 nan 0.000 0.437 24 R N 0.222 120.780 120.500 0.096 0.000 2.083 24 R HA -0.130 4.214 4.340 0.007 0.000 0.237 24 R C 2.376 178.725 176.300 0.082 0.000 1.137 24 R CA 1.547 57.693 56.100 0.077 0.000 0.951 24 R CB -0.485 29.852 30.300 0.063 0.000 0.851 24 R HN 0.280 nan 8.270 nan 0.000 0.434 25 L N 1.165 122.440 121.223 0.086 0.000 2.353 25 L HA -0.159 4.185 4.340 0.007 0.000 0.220 25 L C 2.352 179.277 176.870 0.091 0.000 1.133 25 L CA 0.710 55.600 54.840 0.084 0.000 0.798 25 L CB -0.276 41.829 42.059 0.076 0.000 0.922 25 L HN 0.198 nan 8.230 nan 0.000 0.445 26 Q N -0.258 119.606 119.800 0.107 0.000 2.291 26 Q HA -0.250 4.095 4.340 0.007 0.000 0.206 26 Q C 1.923 177.980 176.000 0.095 0.000 0.976 26 Q CA 1.139 57.005 55.803 0.105 0.000 0.875 26 Q CB -0.002 28.801 28.738 0.108 0.000 0.927 26 Q HN 0.462 nan 8.270 nan 0.000 0.450 27 E N 0.426 120.679 120.200 0.088 0.000 2.077 27 E HA -0.094 4.260 4.350 0.007 0.000 0.193 27 E C 1.766 178.424 176.600 0.097 0.000 0.989 27 E CA 1.433 57.885 56.400 0.087 0.000 0.800 27 E CB -0.023 29.724 29.700 0.078 0.000 0.746 27 E HN 0.142 nan 8.360 nan 0.000 0.452 28 S N -0.307 115.449 115.700 0.094 0.000 2.453 28 S HA -0.040 4.435 4.470 0.007 0.000 0.231 28 S C 1.504 176.160 174.600 0.093 0.000 1.005 28 S CA 0.690 58.949 58.200 0.099 0.000 0.949 28 S CB -0.085 63.170 63.200 0.091 0.000 0.774 28 S HN 0.237 nan 8.310 nan 0.000 0.510 29 L N 1.255 122.527 121.223 0.082 0.000 2.185 29 L HA 0.404 4.748 4.340 0.007 0.000 0.198 29 L C 1.899 178.803 176.870 0.055 0.000 1.079 29 L CA 1.767 56.637 54.840 0.050 0.000 0.780 29 L CB -1.041 41.041 42.059 0.038 0.000 0.955 29 L HN 0.248 nan 8.230 nan 0.000 0.462 30 G N -0.829 108.047 108.800 0.126 0.000 3.277 30 G HA2 0.340 4.305 3.960 0.007 0.000 0.243 30 G HA3 0.340 4.305 3.960 0.007 0.000 0.243 30 G C 0.595 175.738 174.900 0.405 0.000 1.107 30 G CA 0.287 45.544 45.100 0.261 0.000 0.771 30 G HN 0.584 nan 8.290 nan 0.000 0.544 31 G N -0.832 108.111 108.800 0.238 0.000 2.562 31 G HA2 0.314 4.278 3.960 0.007 0.000 0.275 31 G HA3 0.314 4.278 3.960 0.007 0.000 0.275 31 G C 0.778 175.553 174.900 -0.207 0.000 1.196 31 G CA -0.043 45.101 45.100 0.075 0.000 0.908 31 G HN 0.200 nan 8.290 nan 0.000 0.524 32 Q N -0.586 118.756 119.800 -0.764 0.000 2.082 32 Q HA -0.186 4.159 4.340 0.007 0.000 0.211 32 Q C 1.290 176.719 176.000 -0.952 0.000 1.002 32 Q CA 2.111 56.950 55.803 -1.606 0.000 0.868 32 Q CB -0.129 27.935 28.738 -1.124 0.000 0.931 32 Q HN 0.719 nan 8.270 nan 0.000 0.414 33 W N 0.003 121.164 121.300 -0.231 0.000 3.123 33 W HA 0.378 5.041 4.660 0.005 0.000 0.383 33 W C 0.792 177.305 176.519 -0.011 0.000 1.102 33 W CA -0.483 56.805 57.345 -0.095 0.000 1.865 33 W CB 0.342 29.748 29.460 -0.090 0.000 1.111 33 W HN 0.184 nan 8.180 nan 0.000 0.621 34 G N 0.411 109.319 108.800 0.180 0.000 2.553 34 G HA2 0.015 3.979 3.960 0.007 0.000 0.278 34 G HA3 0.015 3.979 3.960 0.007 0.000 0.278 34 G C 0.854 175.844 174.900 0.150 0.000 1.349 34 G CA -0.220 44.980 45.100 0.167 0.000 1.037 34 G HN -0.016 nan 8.290 nan 0.000 0.508 35 E N -0.565 119.701 120.200 0.111 0.000 2.204 35 E HA -0.077 4.278 4.350 0.007 0.000 0.194 35 E C 2.669 179.256 176.600 -0.022 0.000 0.989 35 E CA 1.221 57.672 56.400 0.084 0.000 0.824 35 E CB -0.583 29.191 29.700 0.123 0.000 0.756 35 E HN 0.408 nan 8.360 nan 0.000 0.477 36 T N 0.841 115.333 114.554 -0.103 0.000 2.821 36 T HA -0.085 4.269 4.350 0.007 0.000 0.267 36 T C 1.931 176.531 174.700 -0.167 0.000 1.046 36 T CA 1.614 63.502 62.100 -0.352 0.000 1.139 36 T CB -0.304 68.058 68.868 -0.843 0.000 0.871 36 T HN 0.170 nan 8.240 nan 0.000 0.454 37 T N 1.234 115.927 114.554 0.232 0.000 2.720 37 T HA -0.064 4.291 4.350 0.007 0.000 0.268 37 T C 2.261 177.001 174.700 0.067 0.000 1.037 37 T CA 1.395 63.733 62.100 0.397 0.000 1.144 37 T CB -0.817 68.270 68.868 0.365 0.000 0.864 37 T HN 0.523 nan 8.240 nan 0.000 0.444 38 G N 1.475 110.219 108.800 -0.093 0.000 2.404 38 G HA2 -0.194 3.770 3.960 0.007 0.000 0.215 38 G HA3 -0.194 3.770 3.960 0.007 0.000 0.215 38 G C 1.569 176.060 174.900 -0.681 0.000 1.174 38 G CA 0.788 45.559 45.100 -0.548 0.000 0.780 38 G HN 0.303 nan 8.290 nan 0.000 0.537 39 M N 0.096 119.517 119.600 -0.297 0.000 2.073 39 M HA -0.083 4.401 4.480 0.007 0.000 0.258 39 M C 2.425 178.603 176.300 -0.202 0.000 1.070 39 M CA 1.661 56.832 55.300 -0.215 0.000 1.103 39 M CB -0.439 32.057 32.600 -0.173 0.000 1.321 39 M HN 0.159 nan 8.290 nan 0.000 0.405 40 M N -0.517 118.997 119.600 -0.143 0.000 2.254 40 M HA -0.070 4.414 4.480 0.007 0.000 0.265 40 M C 2.226 178.511 176.300 -0.024 0.000 1.066 40 M CA 1.171 56.444 55.300 -0.045 0.000 1.123 40 M CB -1.478 31.175 32.600 0.089 0.000 1.388 40 M HN 0.257 nan 8.290 nan 0.000 0.425 41 S N 0.129 115.802 115.700 -0.046 0.000 2.345 41 S HA -0.120 4.354 4.470 0.007 0.000 0.220 41 S C 1.845 176.480 174.600 0.058 0.000 1.031 41 S CA 1.163 59.369 58.200 0.009 0.000 0.996 41 S CB -0.373 62.907 63.200 0.134 0.000 0.882 41 S HN 0.371 nan 8.310 nan 0.000 0.445 42 Y N 1.763 122.060 120.300 -0.006 0.000 2.242 42 Y HA 0.111 4.665 4.550 0.007 0.000 0.291 42 Y C 2.134 177.927 175.900 -0.178 0.000 1.137 42 Y CA -0.242 57.823 58.100 -0.059 0.000 1.181 42 Y CB -1.237 37.222 38.460 -0.002 0.000 0.989 42 Y HN 0.157 nan 8.280 nan 0.000 0.527 43 L N -0.164 120.956 121.223 -0.173 0.000 2.017 43 L HA -0.221 4.123 4.340 0.007 0.000 0.208 43 L C 2.638 179.097 176.870 -0.685 0.000 1.073 43 L CA 1.800 56.249 54.840 -0.652 0.000 0.745 43 L CB -0.910 40.639 42.059 -0.850 0.000 0.894 43 L HN 0.304 nan 8.230 nan 0.000 0.432 44 S N -0.415 115.140 115.700 -0.243 0.000 2.356 44 S HA -0.277 4.198 4.470 0.007 0.000 0.223 44 S C 1.902 176.536 174.600 0.056 0.000 1.032 44 S CA 1.280 59.505 58.200 0.041 0.000 1.005 44 S CB -0.494 62.772 63.200 0.109 0.000 0.867 44 S HN 0.466 nan 8.310 nan 0.000 0.449 45 Q N 1.103 120.911 119.800 0.013 0.000 2.084 45 Q HA 0.034 4.378 4.340 0.007 0.000 0.202 45 Q C 2.520 178.545 176.000 0.041 0.000 0.978 45 Q CA 1.298 57.121 55.803 0.034 0.000 0.844 45 Q CB -0.800 27.959 28.738 0.036 0.000 0.898 45 Q HN 0.761 nan 8.270 nan 0.000 0.426 46 G N 0.200 108.988 108.800 -0.020 0.000 2.421 46 G HA2 -0.221 3.743 3.960 0.007 0.000 0.216 46 G HA3 -0.221 3.743 3.960 0.007 0.000 0.216 46 G C 0.767 175.721 174.900 0.090 0.000 1.171 46 G CA 0.512 45.604 45.100 -0.013 0.000 0.775 46 G HN 0.304 nan 8.290 nan 0.000 0.543 47 W N 0.990 122.340 121.300 0.083 0.000 2.363 47 W HA 0.163 4.827 4.660 0.007 0.000 0.296 47 W C 2.804 179.352 176.519 0.049 0.000 1.212 47 W CA 0.726 58.110 57.345 0.065 0.000 1.260 47 W CB -0.912 28.591 29.460 0.070 0.000 1.131 47 W HN 0.319 nan 8.180 nan 0.000 0.530 48 A N -0.307 122.667 122.820 0.256 0.000 2.167 48 A HA -0.001 4.323 4.320 0.007 0.000 0.214 48 A C 1.371 179.021 177.584 0.111 0.000 1.151 48 A CA 0.613 52.742 52.037 0.155 0.000 0.735 48 A CB -0.547 18.521 19.000 0.114 0.000 0.802 48 A HN -0.008 nan 8.150 nan 0.000 0.467 49 S N 0.305 116.074 115.700 0.115 0.000 2.528 49 S HA 0.290 4.765 4.470 0.007 0.000 0.277 49 S C 1.196 175.851 174.600 0.092 0.000 1.297 49 S CA 0.330 58.588 58.200 0.095 0.000 1.052 49 S CB 0.510 63.773 63.200 0.105 0.000 0.917 49 S HN 0.585 nan 8.310 nan 0.000 0.492 50 T N 1.891 116.491 114.554 0.077 0.000 3.134 50 T HA 0.410 4.765 4.350 0.007 0.000 0.260 50 T C 0.839 175.583 174.700 0.074 0.000 1.027 50 T CA -0.009 62.132 62.100 0.068 0.000 0.913 50 T CB 0.146 69.047 68.868 0.054 0.000 1.046 50 T HN 0.562 nan 8.240 nan 0.000 0.553 51 G N 1.227 110.082 108.800 0.093 0.000 2.782 51 G HA2 0.627 4.591 3.960 0.007 0.000 0.201 51 G HA3 0.627 4.591 3.960 0.007 0.000 0.201 51 G C 0.053 175.013 174.900 0.100 0.000 1.374 51 G CA -0.621 44.548 45.100 0.114 0.000 1.039 51 G HN 0.604 nan 8.290 nan 0.000 0.576 52 A N -0.367 122.525 122.820 0.119 0.000 2.567 52 A HA 0.248 4.572 4.320 0.007 0.000 0.240 52 A C 1.414 178.976 177.584 -0.037 0.000 1.053 52 A CA 0.201 52.246 52.037 0.013 0.000 0.755 52 A CB 0.124 19.081 19.000 -0.072 0.000 0.978 52 A HN 0.567 nan 8.150 nan 0.000 0.507 53 E N 2.083 122.249 120.200 -0.057 0.000 2.153 53 E HA -0.199 4.155 4.350 0.007 0.000 0.194 53 E C 1.786 178.323 176.600 -0.104 0.000 0.988 53 E CA 1.393 57.764 56.400 -0.048 0.000 0.811 53 E CB -0.098 29.582 29.700 -0.033 0.000 0.746 53 E HN 0.855 nan 8.360 nan 0.000 0.466 54 K N 0.031 120.283 120.400 -0.247 0.000 2.044 54 K HA -0.210 4.114 4.320 0.007 0.000 0.210 54 K C 1.847 178.307 176.600 -0.232 0.000 1.049 54 K CA 1.614 57.700 56.287 -0.335 0.000 0.927 54 K CB -0.093 32.046 32.500 -0.601 0.000 0.713 54 K HN 0.091 nan 8.250 nan 0.000 0.443 55 Y N 0.321 120.649 120.300 0.046 0.000 2.301 55 Y HA 0.065 4.620 4.550 0.007 0.000 0.295 55 Y C 2.257 178.186 175.900 0.049 0.000 1.119 55 Y CA 0.679 58.812 58.100 0.056 0.000 1.162 55 Y CB -0.534 37.966 38.460 0.066 0.000 1.046 55 Y HN 0.020 nan 8.280 nan 0.000 0.538 56 K N 0.659 121.153 120.400 0.157 0.000 2.032 56 K HA -0.254 4.071 4.320 0.007 0.000 0.209 56 K C 1.731 178.376 176.600 0.075 0.000 1.048 56 K CA 2.171 58.522 56.287 0.108 0.000 0.927 56 K CB -0.302 32.251 32.500 0.089 0.000 0.712 56 K HN 0.250 nan 8.250 nan 0.000 0.441 57 D N 0.163 120.592 120.400 0.049 0.000 2.144 57 D HA -0.169 4.475 4.640 0.007 0.000 0.200 57 D C 1.953 178.275 176.300 0.038 0.000 0.978 57 D CA 0.697 54.716 54.000 0.032 0.000 0.833 57 D CB -0.026 40.779 40.800 0.009 0.000 0.961 57 D HN 0.186 nan 8.370 nan 0.000 0.470 58 L N 0.179 121.438 121.223 0.059 0.000 2.043 58 L HA -0.130 4.215 4.340 0.007 0.000 0.212 58 L C 2.159 179.069 176.870 0.067 0.000 1.075 58 L CA 1.580 56.456 54.840 0.060 0.000 0.752 58 L CB -0.511 41.623 42.059 0.125 0.000 0.891 58 L HN 0.190 nan 8.230 nan 0.000 0.432 59 L N -1.542 119.740 121.223 0.098 0.000 2.056 59 L HA -0.222 4.123 4.340 0.007 0.000 0.207 59 L C 2.440 179.339 176.870 0.048 0.000 1.078 59 L CA 1.215 56.104 54.840 0.081 0.000 0.749 59 L CB -0.503 41.596 42.059 0.067 0.000 0.901 59 L HN 0.289 nan 8.230 nan 0.000 0.433 60 L N -0.812 120.420 121.223 0.016 0.000 2.093 60 L HA -0.184 4.161 4.340 0.007 0.000 0.208 60 L C 2.233 179.122 176.870 0.031 0.000 1.085 60 L CA 0.818 55.654 54.840 -0.007 0.000 0.755 60 L CB -0.654 41.401 42.059 -0.008 0.000 0.904 60 L HN 0.245 nan 8.230 nan 0.000 0.435 61 D N -0.146 120.271 120.400 0.027 0.000 2.092 61 D HA -0.167 4.478 4.640 0.007 0.000 0.193 61 D C 2.177 178.491 176.300 0.024 0.000 0.994 61 D CA 1.994 56.009 54.000 0.026 0.000 0.828 61 D CB -0.245 40.559 40.800 0.007 0.000 0.963 61 D HN 0.262 nan 8.370 nan 0.000 0.450 62 T N -0.326 114.225 114.554 -0.005 0.000 2.812 62 T HA -0.010 4.344 4.350 0.007 0.000 0.264 62 T C 2.002 176.776 174.700 0.123 0.000 1.042 62 T CA 1.230 63.298 62.100 -0.054 0.000 1.140 62 T CB -0.582 68.144 68.868 -0.236 0.000 0.870 62 T HN 0.234 nan 8.240 nan 0.000 0.445 63 G N 1.430 110.347 108.800 0.196 0.000 2.440 63 G HA2 -0.228 3.736 3.960 0.007 0.000 0.218 63 G HA3 -0.228 3.736 3.960 0.007 0.000 0.218 63 G C 1.688 176.631 174.900 0.071 0.000 1.154 63 G CA 1.454 46.644 45.100 0.150 0.000 0.767 63 G HN 0.451 nan 8.290 nan 0.000 0.552 64 T N 0.190 114.810 114.554 0.109 0.000 2.777 64 T HA -0.059 4.295 4.350 0.007 0.000 0.266 64 T C 2.090 176.835 174.700 0.075 0.000 1.040 64 T CA 1.407 63.602 62.100 0.158 0.000 1.141 64 T CB -0.122 68.883 68.868 0.228 0.000 0.868 64 T HN 0.539 nan 8.240 nan 0.000 0.444 65 E N 0.776 120.996 120.200 0.034 0.000 2.085 65 E HA -0.200 4.154 4.350 0.007 0.000 0.194 65 E C 2.083 178.540 176.600 -0.239 0.000 0.994 65 E CA 1.028 57.399 56.400 -0.049 0.000 0.801 65 E CB 0.069 29.765 29.700 -0.007 0.000 0.743 65 E HN 0.337 nan 8.360 nan 0.000 0.453 66 E N 0.240 120.345 120.200 -0.157 0.000 2.153 66 E HA -0.207 4.147 4.350 0.007 0.000 0.194 66 E C 1.905 178.453 176.600 -0.086 0.000 0.988 66 E CA 0.827 57.127 56.400 -0.167 0.000 0.811 66 E CB -0.293 29.387 29.700 -0.033 0.000 0.746 66 E HN 0.313 nan 8.360 nan 0.000 0.466 67 M N 1.027 120.593 119.600 -0.058 0.000 2.149 67 M HA -0.127 4.357 4.480 0.007 0.000 0.261 67 M C 2.068 178.385 176.300 0.029 0.000 1.064 67 M CA 1.638 56.916 55.300 -0.036 0.000 1.102 67 M CB -0.483 32.081 32.600 -0.061 0.000 1.369 67 M HN 0.079 nan 8.290 nan 0.000 0.408 68 A N -1.361 121.489 122.820 0.050 0.000 1.933 68 A HA -0.201 4.123 4.320 0.007 0.000 0.218 68 A C 1.956 179.699 177.584 0.266 0.000 1.175 68 A CA 1.948 54.073 52.037 0.147 0.000 0.628 68 A CB -1.262 17.842 19.000 0.173 0.000 0.814 68 A HN 0.781 nan 8.150 nan 0.000 0.444 69 H N -1.403 117.751 119.070 0.141 0.000 2.395 69 H HA -0.040 4.520 4.556 0.007 0.000 0.299 69 H C 2.131 177.512 175.328 0.089 0.000 1.070 69 H CA 0.749 56.883 56.048 0.142 0.000 1.356 69 H CB 0.030 29.888 29.762 0.160 0.000 1.401 69 H HN 0.292 nan 8.280 nan 0.000 0.524 70 V N 1.297 121.308 119.914 0.161 0.000 2.282 70 V HA -0.309 3.815 4.120 0.007 0.000 0.249 70 V C 2.377 178.507 176.094 0.059 0.000 1.057 70 V CA 2.256 64.591 62.300 0.059 0.000 1.032 70 V CB -0.469 31.337 31.823 -0.030 0.000 0.645 70 V HN 0.500 nan 8.190 nan 0.000 0.447 71 E N -0.550 119.696 120.200 0.077 0.000 2.077 71 E HA -0.256 4.099 4.350 0.007 0.000 0.193 71 E C 2.250 178.906 176.600 0.093 0.000 0.989 71 E CA 1.677 58.122 56.400 0.075 0.000 0.800 71 E CB -0.152 29.614 29.700 0.111 0.000 0.746 71 E HN 0.570 nan 8.360 nan 0.000 0.452 72 M N 0.264 119.945 119.600 0.135 0.000 2.086 72 M HA -0.178 4.307 4.480 0.007 0.000 0.261 72 M C 2.168 178.534 176.300 0.111 0.000 1.067 72 M CA 1.086 56.466 55.300 0.133 0.000 1.116 72 M CB -0.146 32.554 32.600 0.166 0.000 1.348 72 M HN 0.215 nan 8.290 nan 0.000 0.407 73 I N -0.276 120.357 120.570 0.105 0.000 2.179 73 I HA -0.211 3.963 4.170 0.007 0.000 0.242 73 I C 2.441 178.593 176.117 0.057 0.000 1.088 73 I CA 1.412 62.761 61.300 0.083 0.000 1.357 73 I CB -1.616 36.433 38.000 0.081 0.000 1.051 73 I HN 0.234 nan 8.210 nan 0.000 0.409 74 S N 0.694 116.416 115.700 0.036 0.000 2.365 74 S HA -0.194 4.280 4.470 0.007 0.000 0.225 74 S C 2.071 176.667 174.600 -0.007 0.000 1.039 74 S CA 2.144 60.345 58.200 0.001 0.000 1.033 74 S CB -0.526 62.663 63.200 -0.019 0.000 0.887 74 S HN 0.499 nan 8.310 nan 0.000 0.447 75 T N 2.035 116.599 114.554 0.016 0.000 2.708 75 T HA -0.098 4.256 4.350 0.007 0.000 0.266 75 T C 1.857 176.607 174.700 0.082 0.000 1.037 75 T CA 1.643 63.744 62.100 0.002 0.000 1.146 75 T CB -0.353 68.551 68.868 0.060 0.000 0.865 75 T HN 0.280 nan 8.240 nan 0.000 0.435 76 M N 1.050 120.736 119.600 0.142 0.000 2.108 76 M HA 0.013 4.498 4.480 0.007 0.000 0.261 76 M C 1.890 178.261 176.300 0.118 0.000 1.066 76 M CA 1.478 56.885 55.300 0.178 0.000 1.107 76 M CB -0.697 31.976 32.600 0.122 0.000 1.356 76 M HN 0.235 nan 8.290 nan 0.000 0.406 77 I N -0.477 120.122 120.570 0.048 0.000 2.208 77 I HA -0.223 3.952 4.170 0.007 0.000 0.245 77 I C 2.398 178.481 176.117 -0.056 0.000 1.097 77 I CA 1.413 62.707 61.300 -0.011 0.000 1.363 77 I CB -1.240 36.743 38.000 -0.027 0.000 1.051 77 I HN 0.513 nan 8.210 nan 0.000 0.413 78 G N -0.109 108.648 108.800 -0.071 0.000 2.418 78 G HA2 -0.269 3.695 3.960 0.007 0.000 0.217 78 G HA3 -0.269 3.695 3.960 0.007 0.000 0.217 78 G C 1.478 176.333 174.900 -0.075 0.000 1.158 78 G CA 0.647 45.675 45.100 -0.120 0.000 0.771 78 G HN 0.254 nan 8.290 nan 0.000 0.545 79 Y N 0.550 120.831 120.300 -0.032 0.000 2.181 79 Y HA 0.039 4.593 4.550 0.007 0.000 0.288 79 Y C 2.779 178.664 175.900 -0.025 0.000 1.146 79 Y CA 0.773 58.860 58.100 -0.023 0.000 1.164 79 Y CB -0.384 38.066 38.460 -0.016 0.000 0.982 79 Y HN 0.069 nan 8.280 nan 0.000 0.515 80 L N -0.770 120.533 121.223 0.133 0.000 2.265 80 L HA -0.202 4.143 4.340 0.007 0.000 0.215 80 L C 1.756 178.640 176.870 0.023 0.000 1.117 80 L CA 0.931 55.807 54.840 0.061 0.000 0.782 80 L CB -0.412 41.671 42.059 0.039 0.000 0.914 80 L HN 0.261 nan 8.230 nan 0.000 0.441 81 L N -0.816 120.399 121.223 -0.014 0.000 2.591 81 L HA 0.032 4.376 4.340 0.007 0.000 0.228 81 L C 0.689 177.567 176.870 0.013 0.000 1.133 81 L CA -0.146 54.671 54.840 -0.037 0.000 0.880 81 L CB -0.197 41.781 42.059 -0.135 0.000 1.033 81 L HN 0.188 nan 8.230 nan 0.000 0.450 82 E N 1.198 121.421 120.200 0.038 0.000 2.529 82 E HA -0.122 4.232 4.350 0.007 0.000 0.259 82 E C -0.052 176.586 176.600 0.063 0.000 0.966 82 E CA 0.178 56.611 56.400 0.055 0.000 0.937 82 E CB 0.243 29.991 29.700 0.081 0.000 0.923 82 E HN 0.162 nan 8.360 nan 0.000 0.468 83 D N -0.304 120.142 120.400 0.077 0.000 3.059 83 D HA -0.216 4.428 4.640 0.007 0.000 0.220 83 D C -0.161 176.197 176.300 0.096 0.000 1.169 83 D CA 1.176 55.226 54.000 0.084 0.000 0.902 83 D CB -1.422 39.411 40.800 0.054 0.000 1.116 83 D HN 0.543 nan 8.370 nan 0.000 0.417 84 A N 0.921 123.813 122.820 0.120 0.000 2.498 84 A HA 0.415 4.739 4.320 0.007 0.000 0.239 84 A C -1.708 175.989 177.584 0.189 0.000 1.068 84 A CA -0.562 51.554 52.037 0.132 0.000 0.766 84 A CB 0.261 19.335 19.000 0.123 0.000 1.003 84 A HN -0.004 nan 8.150 nan 0.000 0.497 85 P HA 0.319 nan 4.420 nan 0.000 0.275 85 P C -0.448 176.942 177.300 0.149 0.000 1.227 85 P CA 0.129 63.253 63.100 0.040 0.000 0.781 85 P CB 0.516 32.218 31.700 0.003 0.000 0.906 86 F N -0.122 119.843 119.950 0.025 0.000 3.031 86 F HA 0.609 5.140 4.527 0.006 0.000 0.365 86 F C 0.136 175.948 175.800 0.020 0.000 1.128 86 F CA -0.290 57.726 58.000 0.027 0.000 1.068 86 F CB 0.209 39.228 39.000 0.031 0.000 1.280 86 F HN 0.465 nan 8.300 nan 0.000 0.529 87 G N 0.147 108.771 108.800 -0.293 0.000 2.606 87 G HA2 0.451 4.415 3.960 0.007 0.000 0.300 87 G HA3 0.451 4.415 3.960 0.007 0.000 0.300 87 G C -2.586 172.221 174.900 -0.154 0.000 1.360 87 G CA -1.160 43.849 45.100 -0.151 0.000 0.783 87 G HN -0.315 nan 8.290 nan 0.000 0.484 88 P HA -0.080 nan 4.420 nan 0.000 0.216 88 P C 1.405 178.652 177.300 -0.090 0.000 1.150 88 P CA 1.339 64.398 63.100 -0.068 0.000 0.843 88 P CB 0.417 32.095 31.700 -0.038 0.000 0.787 89 E N -0.318 119.808 120.200 -0.123 0.000 2.150 89 E HA -0.168 4.186 4.350 0.007 0.000 0.193 89 E C 1.535 178.057 176.600 -0.130 0.000 0.985 89 E CA 1.223 57.554 56.400 -0.114 0.000 0.814 89 E CB -0.731 28.900 29.700 -0.115 0.000 0.752 89 E HN 0.229 nan 8.360 nan 0.000 0.466 90 D N -0.178 120.109 120.400 -0.188 0.000 2.149 90 D HA -0.116 4.529 4.640 0.007 0.000 0.201 90 D C 1.935 178.181 176.300 -0.091 0.000 0.972 90 D CA 0.768 54.675 54.000 -0.156 0.000 0.835 90 D CB -0.040 40.632 40.800 -0.213 0.000 0.966 90 D HN 0.298 nan 8.370 nan 0.000 0.476 91 L N 0.741 121.916 121.223 -0.081 0.000 2.156 91 L HA -0.091 4.253 4.340 0.007 0.000 0.208 91 L C 2.531 179.378 176.870 -0.040 0.000 1.095 91 L CA 0.739 55.550 54.840 -0.048 0.000 0.770 91 L CB -0.258 41.778 42.059 -0.038 0.000 0.914 91 L HN -0.052 nan 8.230 nan 0.000 0.439 92 K N 0.682 121.055 120.400 -0.045 0.000 2.057 92 K HA -0.225 4.099 4.320 0.007 0.000 0.207 92 K C 2.335 178.916 176.600 -0.032 0.000 1.049 92 K CA 1.271 57.537 56.287 -0.035 0.000 0.931 92 K CB 0.015 32.494 32.500 -0.036 0.000 0.714 92 K HN 0.107 nan 8.250 nan 0.000 0.440 93 R N 0.002 120.478 120.500 -0.039 0.000 2.073 93 R HA -0.121 4.223 4.340 0.007 0.000 0.234 93 R C -0.233 176.052 176.300 -0.025 0.000 1.134 93 R CA 1.824 57.905 56.100 -0.032 0.000 0.952 93 R CB 0.169 30.446 30.300 -0.039 0.000 0.850 93 R HN 0.101 nan 8.270 nan 0.000 0.433 94 D N -1.695 118.689 120.400 -0.027 0.000 2.337 94 D HA 0.178 4.822 4.640 0.007 0.000 0.238 94 D C -2.267 174.022 176.300 -0.018 0.000 1.331 94 D CA -1.927 52.062 54.000 -0.018 0.000 0.967 94 D CB 1.796 42.587 40.800 -0.015 0.000 1.382 94 D HN -0.127 nan 8.370 nan 0.000 0.549 95 P HA -0.128 nan 4.420 nan 0.000 0.221 95 P C 1.353 178.648 177.300 -0.008 0.000 1.145 95 P CA 0.961 64.053 63.100 -0.012 0.000 0.795 95 P CB 0.196 31.890 31.700 -0.010 0.000 0.775 96 S N -1.044 114.653 115.700 -0.006 0.000 2.507 96 S HA -0.063 4.411 4.470 0.007 0.000 0.235 96 S C 1.700 176.301 174.600 0.001 0.000 0.988 96 S CA 0.611 58.810 58.200 -0.002 0.000 0.944 96 S CB -1.490 61.709 63.200 -0.001 0.000 0.762 96 S HN 0.116 nan 8.310 nan 0.000 0.526 97 L N 0.835 122.057 121.223 -0.002 0.000 2.549 97 L HA 0.079 4.424 4.340 0.007 0.000 0.229 97 L C 2.907 179.781 176.870 0.006 0.000 1.158 97 L CA 0.578 55.419 54.840 0.002 0.000 0.842 97 L CB -0.732 41.323 42.059 -0.006 0.000 0.952 97 L HN 0.470 nan 8.230 nan 0.000 0.452 98 A N 0.030 122.852 122.820 0.004 0.000 1.940 98 A HA -0.219 4.106 4.320 0.007 0.000 0.219 98 A C 2.388 179.981 177.584 0.015 0.000 1.176 98 A CA 2.417 54.458 52.037 0.008 0.000 0.631 98 A CB -0.756 18.246 19.000 0.005 0.000 0.814 98 A HN 0.367 nan 8.150 nan 0.000 0.446 99 T N -0.311 114.251 114.554 0.014 0.000 2.746 99 T HA -0.117 4.237 4.350 0.007 0.000 0.267 99 T C 2.021 176.736 174.700 0.025 0.000 1.039 99 T CA 1.900 64.011 62.100 0.018 0.000 1.142 99 T CB -0.564 68.313 68.868 0.014 0.000 0.866 99 T HN 0.569 nan 8.240 nan 0.000 0.444 100 T N 2.382 116.952 114.554 0.026 0.000 2.684 100 T HA -0.052 4.302 4.350 0.007 0.000 0.267 100 T C 2.075 176.803 174.700 0.047 0.000 1.036 100 T CA 1.258 63.379 62.100 0.036 0.000 1.148 100 T CB -0.402 68.487 68.868 0.034 0.000 0.863 100 T HN 0.323 nan 8.240 nan 0.000 0.436 101 M N 0.953 120.580 119.600 0.045 0.000 2.108 101 M HA -0.092 4.393 4.480 0.007 0.000 0.261 101 M C 2.794 179.125 176.300 0.052 0.000 1.066 101 M CA 1.652 56.985 55.300 0.056 0.000 1.107 101 M CB -0.500 32.128 32.600 0.047 0.000 1.356 101 M HN 0.308 nan 8.290 nan 0.000 0.406 102 A N 0.212 123.055 122.820 0.039 0.000 1.972 102 A HA -0.054 4.271 4.320 0.007 0.000 0.219 102 A C 2.254 179.860 177.584 0.037 0.000 1.169 102 A CA 1.857 53.914 52.037 0.034 0.000 0.635 102 A CB -1.238 17.777 19.000 0.026 0.000 0.810 102 A HN 0.585 nan 8.150 nan 0.000 0.446 103 G N -1.657 107.167 108.800 0.041 0.000 2.880 103 G HA2 0.307 4.271 3.960 0.007 0.000 0.209 103 G HA3 0.307 4.271 3.960 0.007 0.000 0.209 103 G C 0.668 175.602 174.900 0.057 0.000 1.157 103 G CA -0.232 44.894 45.100 0.044 0.000 0.779 103 G HN 0.438 nan 8.290 nan 0.000 0.539 104 M N 0.726 120.368 119.600 0.070 0.000 2.228 104 M HA 0.183 4.667 4.480 0.007 0.000 0.326 104 M C -0.242 176.098 176.300 0.067 0.000 1.122 104 M CA -0.528 54.831 55.300 0.098 0.000 1.161 104 M CB 0.882 33.556 32.600 0.125 0.000 1.437 104 M HN -0.096 nan 8.290 nan 0.000 0.465 105 D N 2.182 122.613 120.400 0.052 0.000 2.339 105 D HA 0.145 4.789 4.640 0.007 0.000 0.256 105 D C -1.863 174.436 176.300 -0.001 0.000 1.214 105 D CA -1.832 52.133 54.000 -0.057 0.000 0.877 105 D CB 1.114 41.717 40.800 -0.329 0.000 1.111 105 D HN 0.186 nan 8.370 nan 0.000 0.478 106 P HA -0.126 nan 4.420 nan 0.000 0.218 106 P C 0.706 178.024 177.300 0.030 0.000 1.146 106 P CA 1.049 64.171 63.100 0.036 0.000 0.813 106 P CB 0.297 32.010 31.700 0.023 0.000 0.778 107 E N -1.941 118.261 120.200 0.003 0.000 2.285 107 E HA -0.154 4.200 4.350 0.007 0.000 0.194 107 E C 1.779 178.455 176.600 0.126 0.000 0.997 107 E CA 0.378 56.786 56.400 0.014 0.000 0.845 107 E CB -0.475 29.229 29.700 0.007 0.000 0.782 107 E HN 0.530 nan 8.360 nan 0.000 0.491 108 H N 0.314 119.450 119.070 0.111 0.000 2.319 108 H HA -0.140 4.421 4.556 0.008 0.000 0.297 108 H C 2.655 178.011 175.328 0.046 0.000 1.097 108 H CA 1.666 57.785 56.048 0.118 0.000 1.285 108 H CB 0.224 30.031 29.762 0.075 0.000 1.368 108 H HN 0.150 nan 8.280 nan 0.000 0.495 109 S N 0.355 116.122 115.700 0.112 0.000 2.336 109 S HA -0.111 4.363 4.470 0.007 0.000 0.216 109 S C 2.131 176.655 174.600 -0.126 0.000 1.032 109 S CA 0.818 58.966 58.200 -0.087 0.000 0.973 109 S CB -0.570 62.543 63.200 -0.144 0.000 0.888 109 S HN 0.234 nan 8.310 nan 0.000 0.455 110 L N 1.755 122.934 121.223 -0.072 0.000 2.056 110 L HA 0.114 4.459 4.340 0.007 0.000 0.207 110 L C 2.358 179.151 176.870 -0.129 0.000 1.078 110 L CA 1.533 56.320 54.840 -0.089 0.000 0.749 110 L CB -0.590 41.442 42.059 -0.046 0.000 0.901 110 L HN 0.284 nan 8.230 nan 0.000 0.433 111 V N -1.231 118.571 119.914 -0.186 0.000 2.500 111 V HA -0.097 4.027 4.120 0.007 0.000 0.243 111 V C 2.034 177.861 176.094 -0.445 0.000 1.039 111 V CA 1.290 63.367 62.300 -0.372 0.000 1.053 111 V CB -0.624 30.865 31.823 -0.557 0.000 0.695 111 V HN 0.498 nan 8.190 nan 0.000 0.463 112 H N -0.181 118.884 119.070 -0.009 0.000 2.652 112 H HA 0.318 4.878 4.556 0.006 0.000 0.274 112 H C 1.793 177.097 175.328 -0.040 0.000 1.021 112 H CA 0.732 56.777 56.048 -0.006 0.000 1.187 112 H CB 0.533 30.321 29.762 0.043 0.000 1.505 112 H HN 0.484 nan 8.280 nan 0.000 0.530 113 G N 1.893 110.683 108.800 -0.017 0.000 2.272 113 G HA2 -0.278 3.687 3.960 0.007 0.000 0.280 113 G HA3 -0.278 3.687 3.960 0.007 0.000 0.280 113 G C 0.422 175.278 174.900 -0.073 0.000 1.067 113 G CA 0.278 45.328 45.100 -0.083 0.000 0.902 113 G HN 0.518 nan 8.290 nan 0.000 0.500 114 L N -2.087 119.105 121.223 -0.051 0.000 3.632 114 L HA -0.193 4.151 4.340 0.007 0.000 0.510 114 L C 0.150 176.985 176.870 -0.059 0.000 1.299 114 L CA 0.843 55.654 54.840 -0.049 0.000 0.829 114 L CB -1.508 40.517 42.059 -0.057 0.000 1.559 114 L HN 0.630 nan 8.230 nan 0.000 0.857 115 N N -0.398 118.291 118.700 -0.018 0.000 2.455 115 N HA 0.722 5.466 4.740 0.007 0.000 0.278 115 N C -0.086 175.382 175.510 -0.070 0.000 1.291 115 N CA -0.009 53.010 53.050 -0.053 0.000 0.780 115 N CB 1.703 40.182 38.487 -0.013 0.000 1.520 115 N HN 0.229 nan 8.380 nan 0.000 0.486 116 A N 0.535 123.286 122.820 -0.116 0.000 2.466 116 A HA 0.370 4.695 4.320 0.007 0.000 0.238 116 A C 0.736 178.167 177.584 -0.255 0.000 1.074 116 A CA 0.045 52.027 52.037 -0.092 0.000 0.774 116 A CB -0.088 18.869 19.000 -0.071 0.000 1.015 116 A HN 0.655 nan 8.150 nan 0.000 0.498 117 S N 0.307 115.875 115.700 -0.221 0.000 2.758 117 S HA 0.564 5.039 4.470 0.007 0.000 0.292 117 S C -0.049 174.470 174.600 -0.135 0.000 1.131 117 S CA -0.516 57.436 58.200 -0.414 0.000 0.997 117 S CB 1.007 64.064 63.200 -0.238 0.000 1.111 117 S HN 0.981 nan 8.310 nan 0.000 0.552 118 L N 1.724 122.906 121.223 -0.069 0.000 2.984 118 L HA 0.514 4.859 4.340 0.007 0.000 0.246 118 L C -0.743 176.192 176.870 0.109 0.000 1.268 118 L CA -0.153 54.696 54.840 0.014 0.000 1.054 118 L CB -1.306 40.757 42.059 0.007 0.000 1.393 118 L HN 0.540 nan 8.230 nan 0.000 0.532 119 N N -0.444 118.306 118.700 0.085 0.000 2.483 119 N HA 0.319 5.063 4.740 0.007 0.000 0.285 119 N C -0.215 175.363 175.510 0.113 0.000 1.210 119 N CA -0.566 52.552 53.050 0.113 0.000 0.931 119 N CB 0.772 39.302 38.487 0.072 0.000 1.220 119 N HN 0.195 nan 8.380 nan 0.000 0.542 120 N N -0.294 118.477 118.700 0.118 0.000 2.366 120 N HA 0.287 5.031 4.740 0.007 0.000 0.277 120 N C -2.188 173.355 175.510 0.055 0.000 1.275 120 N CA -1.201 51.907 53.050 0.096 0.000 0.964 120 N CB -0.584 37.963 38.487 0.099 0.000 1.167 120 N HN 0.134 nan 8.380 nan 0.000 0.568 121 P HA -0.019 nan 4.420 nan 0.000 0.221 121 P C 0.058 177.364 177.300 0.010 0.000 1.145 121 P CA 1.159 64.278 63.100 0.031 0.000 0.795 121 P CB 0.083 31.810 31.700 0.045 0.000 0.775 122 N N -1.503 117.209 118.700 0.020 0.000 2.268 122 N HA 0.120 4.864 4.740 0.007 0.000 0.204 122 N C 1.224 176.740 175.510 0.009 0.000 1.124 122 N CA 0.811 53.869 53.050 0.014 0.000 0.838 122 N CB 0.037 38.537 38.487 0.022 0.000 0.994 122 N HN 0.084 nan 8.380 nan 0.000 0.489 123 G N 0.201 109.005 108.800 0.007 0.000 2.159 123 G HA2 -0.278 3.686 3.960 0.007 0.000 0.256 123 G HA3 -0.278 3.686 3.960 0.007 0.000 0.256 123 G C 0.255 175.175 174.900 0.033 0.000 0.977 123 G CA 0.237 45.344 45.100 0.012 0.000 0.652 123 G HN 0.576 nan 8.290 nan 0.000 0.531 124 A N 0.272 123.118 122.820 0.044 0.000 2.409 124 A HA 0.822 5.146 4.320 0.007 0.000 0.267 124 A C 0.984 178.614 177.584 0.076 0.000 1.127 124 A CA 0.910 52.976 52.037 0.048 0.000 0.795 124 A CB 0.433 19.465 19.000 0.052 0.000 1.061 124 A HN 2.095 nan 8.150 nan 0.000 0.502 125 A N 2.638 125.489 122.820 0.053 0.000 2.511 125 A HA 0.321 4.646 4.320 0.007 0.000 0.242 125 A C 0.096 177.740 177.584 0.101 0.000 1.069 125 A CA -0.219 51.868 52.037 0.084 0.000 0.763 125 A CB -0.186 18.840 19.000 0.043 0.000 1.001 125 A HN 1.087 nan 8.150 nan 0.000 0.498 126 W N 3.216 124.538 121.300 0.037 0.000 2.257 126 W HA 0.325 4.989 4.660 0.007 0.000 0.337 126 W C 0.323 176.761 176.519 -0.134 0.000 1.321 126 W CA 1.348 58.729 57.345 0.060 0.000 1.267 126 W CB 0.321 29.838 29.460 0.094 0.000 1.187 126 W HN 0.901 nan 8.180 nan 0.000 0.565 127 N N 3.015 121.012 118.700 -1.173 0.000 2.416 127 N HA 0.564 5.308 4.740 0.007 0.000 0.276 127 N C -0.146 174.435 175.510 -1.547 0.000 1.261 127 N CA -0.319 52.114 53.050 -1.027 0.000 0.790 127 N CB 1.335 39.409 38.487 -0.687 0.000 1.554 127 N HN 0.370 nan 8.380 nan 0.000 0.481 128 A N 0.368 122.696 122.820 -0.819 0.000 2.121 128 A HA 0.121 4.445 4.320 0.007 0.000 0.218 128 A C 1.839 179.152 177.584 -0.452 0.000 1.154 128 A CA 1.333 53.051 52.037 -0.532 0.000 0.679 128 A CB -1.402 17.509 19.000 -0.148 0.000 0.795 128 A HN 0.852 nan 8.150 nan 0.000 0.458 129 G N -1.662 106.824 108.800 -0.524 0.000 2.498 129 G HA2 -0.167 3.797 3.960 0.007 0.000 0.219 129 G HA3 -0.167 3.797 3.960 0.007 0.000 0.219 129 G C 1.143 175.863 174.900 -0.300 0.000 1.119 129 G CA 0.845 45.721 45.100 -0.374 0.000 0.766 129 G HN 0.553 nan 8.290 nan 0.000 0.552 130 Y N 0.118 120.135 120.300 -0.473 0.000 2.561 130 Y HA 0.193 4.746 4.550 0.006 0.000 0.291 130 Y C 1.342 177.109 175.900 -0.222 0.000 1.141 130 Y CA -1.034 56.811 58.100 -0.424 0.000 1.303 130 Y CB -0.408 37.712 38.460 -0.567 0.000 1.015 130 Y HN -0.081 nan 8.280 nan 0.000 0.547 131 V N 0.550 120.432 119.914 -0.054 0.000 2.481 131 V HA 0.301 4.425 4.120 0.007 0.000 0.286 131 V C 0.223 176.192 176.094 -0.208 0.000 1.042 131 V CA -0.546 61.740 62.300 -0.024 0.000 0.928 131 V CB 1.560 33.417 31.823 0.056 0.000 0.986 131 V HN 0.004 nan 8.190 nan 0.000 0.462 132 T N 3.395 117.664 114.554 -0.476 0.000 2.792 132 T HA 0.487 4.841 4.350 0.007 0.000 0.280 132 T C -0.405 174.063 174.700 -0.388 0.000 0.990 132 T CA -0.358 61.382 62.100 -0.600 0.000 0.960 132 T CB 1.326 69.443 68.868 -1.252 0.000 0.939 132 T HN 0.658 nan 8.240 nan 0.000 0.439 133 S N 1.531 117.103 115.700 -0.214 0.000 2.673 133 S HA 0.367 4.841 4.470 0.007 0.000 0.256 133 S C 0.898 175.444 174.600 -0.089 0.000 1.141 133 S CA -0.506 57.627 58.200 -0.113 0.000 1.109 133 S CB 0.463 63.642 63.200 -0.035 0.000 1.101 133 S HN 0.708 nan 8.310 nan 0.000 0.471 134 S N 2.945 118.590 115.700 -0.091 0.000 2.503 134 S HA 0.424 4.899 4.470 0.007 0.000 0.215 134 S C 1.587 176.157 174.600 -0.050 0.000 1.003 134 S CA 0.769 58.924 58.200 -0.074 0.000 0.910 134 S CB 0.103 63.254 63.200 -0.081 0.000 0.790 134 S HN 1.956 nan 8.310 nan 0.000 0.514 135 G N 1.591 110.368 108.800 -0.040 0.000 2.234 135 G HA2 -0.235 3.730 3.960 0.007 0.000 0.235 135 G HA3 -0.235 3.730 3.960 0.007 0.000 0.235 135 G C -0.088 174.780 174.900 -0.054 0.000 0.997 135 G CA 0.073 45.155 45.100 -0.031 0.000 0.623 135 G HN 0.674 nan 8.290 nan 0.000 0.514 136 N N 0.737 119.394 118.700 -0.072 0.000 2.476 136 N HA 0.495 5.239 4.740 0.007 0.000 0.257 136 N C 1.304 176.758 175.510 -0.094 0.000 0.970 136 N CA -0.543 52.443 53.050 -0.106 0.000 0.938 136 N CB 1.138 39.558 38.487 -0.111 0.000 1.144 136 N HN 0.172 nan 8.380 nan 0.000 0.500 137 L N 2.861 124.021 121.223 -0.105 0.000 2.492 137 L HA 0.010 4.355 4.340 0.007 0.000 0.223 137 L C 1.856 178.664 176.870 -0.103 0.000 1.132 137 L CA 0.257 55.043 54.840 -0.090 0.000 0.850 137 L CB 0.154 42.168 42.059 -0.075 0.000 0.966 137 L HN 0.369 nan 8.230 nan 0.000 0.454 138 V N 0.154 120.005 119.914 -0.105 0.000 2.307 138 V HA -0.248 3.876 4.120 0.007 0.000 0.245 138 V C 2.776 178.847 176.094 -0.037 0.000 1.045 138 V CA 1.838 64.102 62.300 -0.061 0.000 1.024 138 V CB -0.941 30.860 31.823 -0.037 0.000 0.651 138 V HN 0.468 nan 8.190 nan 0.000 0.449 139 A N 0.271 123.068 122.820 -0.038 0.000 1.873 139 A HA -0.218 4.106 4.320 0.007 0.000 0.215 139 A C 1.956 179.553 177.584 0.022 0.000 1.186 139 A CA 2.033 54.067 52.037 -0.005 0.000 0.616 139 A CB -0.635 18.354 19.000 -0.018 0.000 0.823 139 A HN 0.532 nan 8.150 nan 0.000 0.442 140 D N -0.673 119.722 120.400 -0.009 0.000 2.183 140 D HA -0.068 4.577 4.640 0.007 0.000 0.203 140 D C 1.936 178.242 176.300 0.010 0.000 0.969 140 D CA 0.773 54.786 54.000 0.022 0.000 0.842 140 D CB -0.271 40.511 40.800 -0.031 0.000 0.957 140 D HN 0.243 nan 8.370 nan 0.000 0.484 141 M N 0.298 119.858 119.600 -0.068 0.000 2.159 141 M HA -0.054 4.430 4.480 0.007 0.000 0.263 141 M C 2.034 178.292 176.300 -0.069 0.000 1.063 141 M CA 1.108 56.329 55.300 -0.130 0.000 1.110 141 M CB -0.630 31.904 32.600 -0.112 0.000 1.374 141 M HN 0.021 nan 8.290 nan 0.000 0.411 142 R N -0.773 119.725 120.500 -0.003 0.000 2.073 142 R HA -0.171 4.173 4.340 0.007 0.000 0.234 142 R C 2.143 178.467 176.300 0.039 0.000 1.134 142 R CA 1.612 57.724 56.100 0.020 0.000 0.952 142 R CB -0.751 29.571 30.300 0.036 0.000 0.850 142 R HN 0.265 nan 8.270 nan 0.000 0.433 143 F N 2.547 122.477 119.950 -0.033 0.000 2.120 143 F HA -0.250 4.281 4.527 0.007 0.000 0.300 143 F C 1.710 177.518 175.800 0.012 0.000 1.095 143 F CA 1.607 59.620 58.000 0.022 0.000 1.249 143 F CB -0.164 38.865 39.000 0.049 0.000 0.995 143 F HN -0.028 nan 8.300 nan 0.000 0.480 144 N N 0.388 119.045 118.700 -0.072 0.000 2.188 144 N HA -0.135 4.609 4.740 0.007 0.000 0.184 144 N C 2.068 177.477 175.510 -0.169 0.000 1.018 144 N CA 1.582 54.453 53.050 -0.299 0.000 0.858 144 N CB -0.786 37.001 38.487 -1.167 0.000 0.989 144 N HN 0.268 nan 8.380 nan 0.000 0.426 145 V N 0.839 120.701 119.914 -0.087 0.000 2.332 145 V HA -0.180 3.945 4.120 0.007 0.000 0.248 145 V C 2.421 178.455 176.094 -0.100 0.000 1.055 145 V CA 1.201 63.511 62.300 0.018 0.000 1.038 145 V CB -0.558 31.277 31.823 0.020 0.000 0.651 145 V HN 0.067 nan 8.190 nan 0.000 0.450 146 V N -0.246 119.535 119.914 -0.222 0.000 2.295 146 V HA -0.238 3.886 4.120 0.007 0.000 0.246 146 V C 2.702 178.453 176.094 -0.571 0.000 1.049 146 V CA 2.005 64.068 62.300 -0.395 0.000 1.024 146 V CB -0.830 30.747 31.823 -0.411 0.000 0.648 146 V HN 0.420 nan 8.190 nan 0.000 0.447 147 R N 0.275 120.468 120.500 -0.513 0.000 2.096 147 R HA -0.170 4.174 4.340 0.007 0.000 0.240 147 R C 2.204 178.454 176.300 -0.083 0.000 1.139 147 R CA 1.793 57.739 56.100 -0.257 0.000 0.952 147 R CB -0.549 29.710 30.300 -0.069 0.000 0.854 147 R HN 0.553 nan 8.270 nan 0.000 0.436 148 E N -0.200 120.016 120.200 0.027 0.000 2.208 148 E HA -0.042 4.312 4.350 0.007 0.000 0.193 148 E C 1.995 178.577 176.600 -0.030 0.000 0.988 148 E CA 0.794 57.253 56.400 0.099 0.000 0.828 148 E CB -0.005 29.830 29.700 0.224 0.000 0.763 148 E HN 0.247 nan 8.360 nan 0.000 0.478 149 S N 1.193 116.815 115.700 -0.129 0.000 2.357 149 S HA -0.095 4.380 4.470 0.007 0.000 0.221 149 S C 1.752 176.217 174.600 -0.224 0.000 1.031 149 S CA 0.766 58.867 58.200 -0.165 0.000 0.982 149 S CB -0.009 63.076 63.200 -0.193 0.000 0.853 149 S HN 0.223 nan 8.310 nan 0.000 0.458 150 E N 1.743 121.702 120.200 -0.401 0.000 2.072 150 E HA -0.044 4.310 4.350 0.007 0.000 0.191 150 E C 2.343 178.826 176.600 -0.194 0.000 0.985 150 E CA 1.069 57.194 56.400 -0.458 0.000 0.801 150 E CB -0.492 28.523 29.700 -1.141 0.000 0.750 150 E HN 0.474 nan 8.360 nan 0.000 0.452 151 A N 1.540 124.302 122.820 -0.098 0.000 1.877 151 A HA -0.185 4.139 4.320 0.007 0.000 0.216 151 A C 2.238 179.824 177.584 0.004 0.000 1.186 151 A CA 1.678 53.732 52.037 0.029 0.000 0.620 151 A CB -0.509 18.551 19.000 0.101 0.000 0.822 151 A HN 0.112 nan 8.150 nan 0.000 0.443 152 R N -0.906 119.578 120.500 -0.026 0.000 2.115 152 R HA -0.097 4.248 4.340 0.007 0.000 0.230 152 R C 2.020 178.295 176.300 -0.042 0.000 1.111 152 R CA 1.337 57.415 56.100 -0.037 0.000 0.976 152 R CB -0.359 29.908 30.300 -0.055 0.000 0.870 152 R HN 0.470 nan 8.270 nan 0.000 0.445 153 L N 1.178 122.368 121.223 -0.056 0.000 2.017 153 L HA -0.205 4.139 4.340 0.007 0.000 0.208 153 L C 1.965 178.826 176.870 -0.014 0.000 1.073 153 L CA 1.830 56.642 54.840 -0.046 0.000 0.745 153 L CB -0.388 41.629 42.059 -0.071 0.000 0.894 153 L HN 0.208 nan 8.230 nan 0.000 0.432 154 Q N -1.187 118.613 119.800 -0.000 0.000 2.084 154 Q HA -0.172 4.172 4.340 0.007 0.000 0.202 154 Q C 2.196 178.221 176.000 0.042 0.000 0.978 154 Q CA 1.864 57.686 55.803 0.031 0.000 0.844 154 Q CB -0.301 28.470 28.738 0.055 0.000 0.898 154 Q HN 0.473 nan 8.270 nan 0.000 0.426 155 V N 0.543 120.478 119.914 0.035 0.000 2.407 155 V HA -0.266 3.859 4.120 0.007 0.000 0.248 155 V C 2.161 178.291 176.094 0.060 0.000 1.055 155 V CA 1.931 64.258 62.300 0.045 0.000 1.049 155 V CB -0.506 31.330 31.823 0.022 0.000 0.662 155 V HN 0.305 nan 8.190 nan 0.000 0.455 156 S N -0.446 115.268 115.700 0.024 0.000 2.368 156 S HA -0.203 4.271 4.470 0.007 0.000 0.225 156 S C 2.093 176.741 174.600 0.080 0.000 1.030 156 S CA 1.530 59.743 58.200 0.021 0.000 0.999 156 S CB -0.299 62.885 63.200 -0.027 0.000 0.844 156 S HN 0.553 nan 8.310 nan 0.000 0.459 157 R N 0.764 121.301 120.500 0.061 0.000 2.073 157 R HA 0.046 4.391 4.340 0.007 0.000 0.234 157 R C 2.260 178.612 176.300 0.087 0.000 1.134 157 R CA 1.084 57.224 56.100 0.067 0.000 0.952 157 R CB -0.598 29.729 30.300 0.045 0.000 0.850 157 R HN 0.332 nan 8.270 nan 0.000 0.433 158 L N -0.441 120.834 121.223 0.087 0.000 2.081 158 L HA -0.255 4.089 4.340 0.007 0.000 0.212 158 L C 2.349 179.277 176.870 0.097 0.000 1.080 158 L CA 1.335 56.224 54.840 0.083 0.000 0.754 158 L CB -0.511 41.596 42.059 0.080 0.000 0.893 158 L HN 0.230 nan 8.230 nan 0.000 0.433 159 Y N 0.185 120.491 120.300 0.011 0.000 2.256 159 Y HA -0.252 4.302 4.550 0.007 0.000 0.288 159 Y C 2.398 178.303 175.900 0.009 0.000 1.155 159 Y CA 1.719 59.825 58.100 0.009 0.000 1.203 159 Y CB 0.060 38.521 38.460 0.002 0.000 0.980 159 Y HN 0.049 nan 8.280 nan 0.000 0.530 160 S N -0.113 115.667 115.700 0.133 0.000 2.634 160 S HA 0.113 4.587 4.470 0.007 0.000 0.221 160 S C 1.070 175.675 174.600 0.009 0.000 0.952 160 S CA 0.238 58.473 58.200 0.058 0.000 0.930 160 S CB -0.187 63.073 63.200 0.100 0.000 0.780 160 S HN 0.469 nan 8.310 nan 0.000 0.498 161 M N 0.603 120.202 119.600 -0.002 0.000 2.346 161 M HA 0.190 4.675 4.480 0.007 0.000 0.280 161 M C 0.463 176.748 176.300 -0.024 0.000 1.075 161 M CA 0.213 55.513 55.300 -0.001 0.000 0.989 161 M CB 1.142 33.755 32.600 0.021 0.000 1.447 161 M HN 0.073 nan 8.290 nan 0.000 0.511 162 T N -0.581 113.933 114.554 -0.068 0.000 2.868 162 T HA 0.308 4.662 4.350 0.007 0.000 0.306 162 T C -0.520 174.099 174.700 -0.134 0.000 1.224 162 T CA -0.457 61.595 62.100 -0.080 0.000 1.012 162 T CB 1.741 70.568 68.868 -0.069 0.000 1.221 162 T HN 0.245 nan 8.240 nan 0.000 0.499 163 E N 0.883 121.021 120.200 -0.104 0.000 2.538 163 E HA 0.118 4.473 4.350 0.007 0.000 0.207 163 E C -0.469 176.071 176.600 -0.099 0.000 1.002 163 E CA -0.295 56.036 56.400 -0.114 0.000 0.952 163 E CB 0.504 30.162 29.700 -0.071 0.000 1.031 163 E HN 0.519 nan 8.360 nan 0.000 0.476 164 D N 1.801 122.149 120.400 -0.087 0.000 2.358 164 D HA -0.047 4.598 4.640 0.007 0.000 0.258 164 D C 0.797 177.054 176.300 -0.071 0.000 1.223 164 D CA 0.297 54.258 54.000 -0.065 0.000 0.886 164 D CB 0.983 41.754 40.800 -0.048 0.000 1.120 164 D HN -0.033 nan 8.370 nan 0.000 0.482 165 E N 2.680 122.848 120.200 -0.053 0.000 2.208 165 E HA -0.066 4.288 4.350 0.007 0.000 0.193 165 E C 1.816 178.407 176.600 -0.015 0.000 0.988 165 E CA 0.472 56.851 56.400 -0.035 0.000 0.828 165 E CB -0.114 29.574 29.700 -0.020 0.000 0.763 165 E HN 0.726 nan 8.360 nan 0.000 0.478 166 G N 0.871 109.652 108.800 -0.031 0.000 2.402 166 G HA2 -0.178 3.786 3.960 0.007 0.000 0.216 166 G HA3 -0.178 3.786 3.960 0.007 0.000 0.216 166 G C 1.816 176.713 174.900 -0.005 0.000 1.162 166 G CA 0.763 45.843 45.100 -0.032 0.000 0.777 166 G HN 0.189 nan 8.290 nan 0.000 0.539 167 V N 0.792 120.699 119.914 -0.012 0.000 2.343 167 V HA -0.185 3.939 4.120 0.007 0.000 0.247 167 V C 2.901 179.019 176.094 0.039 0.000 1.051 167 V CA 2.026 64.333 62.300 0.012 0.000 1.036 167 V CB -0.518 31.302 31.823 -0.005 0.000 0.654 167 V HN 0.298 nan 8.190 nan 0.000 0.451 168 R N -0.029 120.475 120.500 0.006 0.000 2.096 168 R HA -0.190 4.154 4.340 0.007 0.000 0.235 168 R C 2.160 178.559 176.300 0.166 0.000 1.127 168 R CA 1.738 57.871 56.100 0.056 0.000 0.968 168 R CB -0.495 29.753 30.300 -0.087 0.000 0.861 168 R HN 0.569 nan 8.270 nan 0.000 0.440 169 D N 0.720 121.201 120.400 0.136 0.000 2.104 169 D HA -0.211 4.433 4.640 0.007 0.000 0.194 169 D C 1.858 178.323 176.300 0.275 0.000 0.994 169 D CA 1.315 55.434 54.000 0.199 0.000 0.830 169 D CB -0.004 40.894 40.800 0.163 0.000 0.959 169 D HN 0.084 nan 8.370 nan 0.000 0.452 170 M N -0.361 119.380 119.600 0.234 0.000 2.086 170 M HA -0.154 4.331 4.480 0.007 0.000 0.261 170 M C 2.069 178.479 176.300 0.182 0.000 1.067 170 M CA 1.275 56.727 55.300 0.253 0.000 1.116 170 M CB -0.104 32.600 32.600 0.174 0.000 1.348 170 M HN 0.113 nan 8.290 nan 0.000 0.407 171 L N -0.031 121.283 121.223 0.153 0.000 2.083 171 L HA -0.246 4.099 4.340 0.007 0.000 0.209 171 L C 2.361 179.277 176.870 0.077 0.000 1.083 171 L CA 1.398 56.315 54.840 0.128 0.000 0.752 171 L CB -0.742 41.435 42.059 0.197 0.000 0.899 171 L HN 0.308 nan 8.230 nan 0.000 0.433 172 K N -0.528 119.934 120.400 0.104 0.000 2.097 172 K HA -0.191 4.133 4.320 0.007 0.000 0.206 172 K C 2.056 178.613 176.600 -0.072 0.000 1.049 172 K CA 1.412 57.706 56.287 0.012 0.000 0.933 172 K CB -0.235 32.302 32.500 0.063 0.000 0.717 172 K HN 0.117 nan 8.250 nan 0.000 0.442 173 F N 1.794 121.583 119.950 -0.268 0.000 2.113 173 F HA -0.132 4.399 4.527 0.007 0.000 0.297 173 F C 1.720 177.328 175.800 -0.321 0.000 1.103 173 F CA 1.264 58.984 58.000 -0.467 0.000 1.248 173 F CB -0.172 38.257 39.000 -0.952 0.000 0.999 173 F HN -0.137 nan 8.300 nan 0.000 0.475 174 L N -0.150 120.930 121.223 -0.237 0.000 2.083 174 L HA -0.236 4.108 4.340 0.007 0.000 0.209 174 L C 2.509 179.200 176.870 -0.299 0.000 1.083 174 L CA 1.073 55.715 54.840 -0.330 0.000 0.752 174 L CB -0.865 41.102 42.059 -0.154 0.000 0.899 174 L HN 0.235 nan 8.230 nan 0.000 0.433 175 L N -0.213 120.883 121.223 -0.211 0.000 2.042 175 L HA -0.250 4.095 4.340 0.007 0.000 0.210 175 L C 2.884 179.605 176.870 -0.249 0.000 1.076 175 L CA 1.368 56.094 54.840 -0.190 0.000 0.749 175 L CB -0.703 41.259 42.059 -0.162 0.000 0.893 175 L HN 0.276 nan 8.230 nan 0.000 0.432 176 A N -0.458 122.170 122.820 -0.321 0.000 1.898 176 A HA -0.153 4.171 4.320 0.007 0.000 0.216 176 A C 2.326 179.657 177.584 -0.423 0.000 1.181 176 A CA 1.111 52.945 52.037 -0.338 0.000 0.620 176 A CB -0.323 18.473 19.000 -0.340 0.000 0.819 176 A HN 0.236 nan 8.150 nan 0.000 0.442 177 R N 0.194 120.333 120.500 -0.601 0.000 2.092 177 R HA -0.092 4.252 4.340 0.007 0.000 0.231 177 R C 1.765 177.658 176.300 -0.678 0.000 1.119 177 R CA 1.559 57.255 56.100 -0.673 0.000 0.970 177 R CB -0.822 29.068 30.300 -0.683 0.000 0.864 177 R HN 0.748 nan 8.270 nan 0.000 0.440 178 E N -0.314 119.650 120.200 -0.393 0.000 2.150 178 E HA -0.097 4.257 4.350 0.007 0.000 0.193 178 E C 1.725 178.230 176.600 -0.158 0.000 0.985 178 E CA 1.387 57.670 56.400 -0.195 0.000 0.814 178 E CB -0.053 29.597 29.700 -0.083 0.000 0.752 178 E HN 0.247 nan 8.360 nan 0.000 0.466 179 T N 0.829 115.267 114.554 -0.193 0.000 2.708 179 T HA -0.223 4.132 4.350 0.007 0.000 0.266 179 T C 1.871 176.482 174.700 -0.147 0.000 1.037 179 T CA 1.620 63.632 62.100 -0.146 0.000 1.146 179 T CB -0.197 68.582 68.868 -0.148 0.000 0.865 179 T HN 0.094 nan 8.240 nan 0.000 0.435 180 Q N 0.781 120.453 119.800 -0.213 0.000 2.096 180 Q HA -0.148 4.197 4.340 0.007 0.000 0.204 180 Q C 1.830 177.747 176.000 -0.138 0.000 0.982 180 Q CA 1.937 57.632 55.803 -0.180 0.000 0.850 180 Q CB -0.526 28.082 28.738 -0.216 0.000 0.901 180 Q HN 0.787 nan 8.270 nan 0.000 0.422 181 H N -0.738 118.200 119.070 -0.220 0.000 2.357 181 H HA -0.046 4.514 4.556 0.007 0.000 0.301 181 H C 2.171 177.328 175.328 -0.286 0.000 1.082 181 H CA 0.955 56.770 56.048 -0.387 0.000 1.342 181 H CB 0.203 29.854 29.762 -0.185 0.000 1.389 181 H HN 0.398 nan 8.280 nan 0.000 0.511 182 Q N 0.656 120.478 119.800 0.037 0.000 2.077 182 Q HA -0.178 4.166 4.340 0.007 0.000 0.206 182 Q C 2.427 178.434 176.000 0.013 0.000 0.989 182 Q CA 1.419 57.258 55.803 0.060 0.000 0.853 182 Q CB -0.068 28.678 28.738 0.015 0.000 0.907 182 Q HN 0.482 nan 8.270 nan 0.000 0.418 183 L N 0.636 121.833 121.223 -0.044 0.000 2.056 183 L HA -0.246 4.098 4.340 0.007 0.000 0.207 183 L C 2.795 179.634 176.870 -0.051 0.000 1.078 183 L CA 1.542 56.357 54.840 -0.041 0.000 0.749 183 L CB -0.671 41.355 42.059 -0.054 0.000 0.901 183 L HN 0.373 nan 8.230 nan 0.000 0.433 184 Q N -0.529 119.188 119.800 -0.138 0.000 2.119 184 Q HA -0.203 4.141 4.340 0.007 0.000 0.201 184 Q C 2.097 178.054 176.000 -0.072 0.000 0.972 184 Q CA 1.597 57.305 55.803 -0.159 0.000 0.847 184 Q CB -0.493 28.074 28.738 -0.285 0.000 0.903 184 Q HN 0.305 nan 8.270 nan 0.000 0.433 185 F N 1.001 120.930 119.950 -0.034 0.000 2.259 185 F HA 0.067 4.598 4.527 0.007 0.000 0.298 185 F C 2.266 178.039 175.800 -0.045 0.000 1.088 185 F CA 0.677 58.640 58.000 -0.061 0.000 1.358 185 F CB -0.436 38.509 39.000 -0.091 0.000 1.040 185 F HN 0.038 nan 8.300 nan 0.000 0.505 186 M N -0.451 119.231 119.600 0.136 0.000 2.175 186 M HA -0.190 4.294 4.480 0.007 0.000 0.264 186 M C 2.243 178.574 176.300 0.052 0.000 1.063 186 M CA 1.456 56.798 55.300 0.071 0.000 1.119 186 M CB -0.310 32.315 32.600 0.042 0.000 1.377 186 M HN -0.100 nan 8.290 nan 0.000 0.415 187 K N 1.041 121.472 120.400 0.051 0.000 2.026 187 K HA -0.044 4.280 4.320 0.007 0.000 0.208 187 K C 1.805 178.447 176.600 0.070 0.000 1.048 187 K CA 1.839 58.158 56.287 0.054 0.000 0.929 187 K CB -0.527 32.003 32.500 0.050 0.000 0.713 187 K HN 0.228 nan 8.250 nan 0.000 0.439 188 A N 0.867 123.735 122.820 0.079 0.000 1.883 188 A HA -0.267 4.057 4.320 0.007 0.000 0.217 188 A C 2.245 179.753 177.584 -0.127 0.000 1.186 188 A CA 2.012 54.031 52.037 -0.030 0.000 0.624 188 A CB -0.837 18.129 19.000 -0.056 0.000 0.822 188 A HN 0.627 nan 8.150 nan 0.000 0.444 189 Q N -0.321 119.454 119.800 -0.043 0.000 2.045 189 Q HA -0.277 4.067 4.340 0.007 0.000 0.206 189 Q C 1.947 177.941 176.000 -0.010 0.000 0.991 189 Q CA 2.194 57.978 55.803 -0.032 0.000 0.851 189 Q CB -0.234 28.507 28.738 0.006 0.000 0.911 189 Q HN 0.785 nan 8.270 nan 0.000 0.418 190 E N -0.011 120.197 120.200 0.012 0.000 2.106 190 E HA -0.184 4.171 4.350 0.007 0.000 0.192 190 E C 2.001 178.620 176.600 0.030 0.000 0.984 190 E CA 1.185 57.599 56.400 0.024 0.000 0.806 190 E CB 0.034 29.751 29.700 0.028 0.000 0.750 190 E HN 0.477 nan 8.360 nan 0.000 0.458 191 E N 0.641 120.865 120.200 0.041 0.000 2.077 191 E HA -0.167 4.188 4.350 0.007 0.000 0.193 191 E C 2.189 178.822 176.600 0.056 0.000 0.989 191 E CA 0.746 57.189 56.400 0.073 0.000 0.800 191 E CB -0.038 29.764 29.700 0.169 0.000 0.746 191 E HN 0.220 nan 8.360 nan 0.000 0.452 192 L N 0.862 122.093 121.223 0.013 0.000 2.093 192 L HA -0.178 4.167 4.340 0.007 0.000 0.208 192 L C 2.248 179.200 176.870 0.136 0.000 1.085 192 L CA 1.118 56.008 54.840 0.084 0.000 0.755 192 L CB -0.232 41.826 42.059 -0.001 0.000 0.904 192 L HN 0.107 nan 8.230 nan 0.000 0.435 193 E N 0.066 120.310 120.200 0.073 0.000 2.106 193 E HA -0.238 4.117 4.350 0.007 0.000 0.192 193 E C 2.035 178.666 176.600 0.051 0.000 0.984 193 E CA 1.352 57.796 56.400 0.073 0.000 0.806 193 E CB -0.005 29.723 29.700 0.046 0.000 0.750 193 E HN 0.622 nan 8.360 nan 0.000 0.458 194 E N 1.325 121.541 120.200 0.027 0.000 2.110 194 E HA -0.235 4.120 4.350 0.007 0.000 0.193 194 E C 1.997 178.573 176.600 -0.039 0.000 0.988 194 E CA 1.053 57.455 56.400 0.003 0.000 0.804 194 E CB -0.159 29.544 29.700 0.005 0.000 0.745 194 E HN 0.051 nan 8.360 nan 0.000 0.458 195 K N -0.069 120.277 120.400 -0.091 0.000 2.062 195 K HA -0.113 4.212 4.320 0.007 0.000 0.205 195 K C 1.223 177.608 176.600 -0.359 0.000 1.051 195 K CA 1.314 57.427 56.287 -0.290 0.000 0.941 195 K CB 0.020 32.229 32.500 -0.485 0.000 0.719 195 K HN 0.163 nan 8.250 nan 0.000 0.440 196 Y N -1.035 119.277 120.300 0.020 0.000 2.498 196 Y HA 0.337 4.891 4.550 0.007 0.000 0.259 196 Y C 0.604 176.512 175.900 0.014 0.000 1.086 196 Y CA 0.284 58.393 58.100 0.016 0.000 1.287 196 Y CB 1.653 40.120 38.460 0.011 0.000 1.146 196 Y HN 0.217 nan 8.280 nan 0.000 0.523 197 G N -0.025 108.859 108.800 0.139 0.000 2.402 197 G HA2 -0.095 3.869 3.960 0.007 0.000 0.666 197 G HA3 -0.095 3.869 3.960 0.007 0.000 0.666 197 G C -0.289 174.657 174.900 0.078 0.000 1.402 197 G CA -0.449 44.705 45.100 0.091 0.000 0.920 197 G HN 0.004 nan 8.290 nan 0.000 0.651 198 I N 0.377 120.980 120.570 0.056 0.000 2.676 198 I HA 0.202 4.376 4.170 0.007 0.000 0.259 198 I C 0.992 177.134 176.117 0.042 0.000 1.194 198 I CA 0.171 61.500 61.300 0.047 0.000 1.473 198 I CB -0.127 37.897 38.000 0.041 0.000 1.096 198 I HN 0.444 nan 8.210 nan 0.000 0.443 199 I N 0.975 121.571 120.570 0.043 0.000 2.385 199 I HA 0.229 4.403 4.170 0.007 0.000 0.294 199 I C -0.168 175.967 176.117 0.030 0.000 0.988 199 I CA -0.591 60.728 61.300 0.032 0.000 1.265 199 I CB 1.127 39.145 38.000 0.030 0.000 1.388 199 I HN -0.388 nan 8.210 nan 0.000 0.480 200 V N 7.700 127.624 119.914 0.017 0.000 2.394 200 V HA 0.368 4.493 4.120 0.007 0.000 0.282 200 V C -1.804 174.287 176.094 -0.004 0.000 1.031 200 V CA -1.197 61.105 62.300 0.003 0.000 0.881 200 V CB 1.260 33.080 31.823 -0.005 0.000 0.982 200 V HN 0.684 nan 8.190 nan 0.000 0.451 201 P HA 0.326 nan 4.420 nan 0.000 0.276 201 P C 0.876 178.185 177.300 0.015 0.000 1.244 201 P CA -0.354 62.737 63.100 -0.016 0.000 0.801 201 P CB 0.897 32.580 31.700 -0.029 0.000 1.006 202 G N 0.551 109.374 108.800 0.039 0.000 2.920 202 G HA2 -0.066 3.898 3.960 0.007 0.000 0.208 202 G HA3 -0.066 3.898 3.960 0.007 0.000 0.208 202 G C 0.212 175.151 174.900 0.065 0.000 1.159 202 G CA 0.017 45.160 45.100 0.070 0.000 0.784 202 G HN 0.640 nan 8.290 nan 0.000 0.535 203 D N -0.540 119.890 120.400 0.050 0.000 2.559 203 D HA 0.133 4.778 4.640 0.007 0.000 0.234 203 D C 1.219 177.536 176.300 0.029 0.000 1.226 203 D CA -0.336 53.691 54.000 0.045 0.000 0.830 203 D CB 0.204 41.035 40.800 0.051 0.000 1.028 203 D HN 0.142 nan 8.370 nan 0.000 0.492 204 M N -0.302 119.313 119.600 0.025 0.000 2.416 204 M HA 0.189 4.674 4.480 0.007 0.000 0.337 204 M C 1.469 177.782 176.300 0.022 0.000 1.074 204 M CA -0.156 55.154 55.300 0.016 0.000 0.968 204 M CB 0.728 33.332 32.600 0.006 0.000 1.472 204 M HN 0.008 nan 8.290 nan 0.000 0.539 205 K N 1.487 121.907 120.400 0.033 0.000 2.097 205 K HA -0.125 4.199 4.320 0.007 0.000 0.206 205 K C 1.451 178.075 176.600 0.040 0.000 1.049 205 K CA 1.502 57.816 56.287 0.044 0.000 0.933 205 K CB 0.337 32.867 32.500 0.049 0.000 0.717 205 K HN 0.382 nan 8.250 nan 0.000 0.442 206 E N 0.225 120.444 120.200 0.032 0.000 2.106 206 E HA -0.153 4.201 4.350 0.007 0.000 0.192 206 E C 2.010 178.626 176.600 0.027 0.000 0.984 206 E CA 1.048 57.467 56.400 0.031 0.000 0.806 206 E CB -0.006 29.709 29.700 0.025 0.000 0.750 206 E HN 0.349 nan 8.360 nan 0.000 0.458 207 I N 1.682 122.259 120.570 0.012 0.000 2.286 207 I HA -0.162 4.013 4.170 0.007 0.000 0.245 207 I C 1.518 177.606 176.117 -0.048 0.000 1.104 207 I CA 0.393 61.685 61.300 -0.014 0.000 1.397 207 I CB -0.259 37.728 38.000 -0.021 0.000 1.072 207 I HN 0.127 nan 8.210 nan 0.000 0.417 208 E N 1.748 121.934 120.200 -0.023 0.000 2.422 208 E HA -0.075 4.279 4.350 0.007 0.000 0.260 208 E C -0.459 176.166 176.600 0.041 0.000 1.108 208 E CA -0.281 56.100 56.400 -0.031 0.000 0.943 208 E CB 0.297 30.014 29.700 0.028 0.000 0.961 208 E HN 0.225 nan 8.360 nan 0.000 0.443 209 H N 2.252 121.393 119.070 0.119 0.000 3.224 209 H HA 0.070 4.630 4.556 0.007 0.000 0.265 209 H C 0.381 175.792 175.328 0.139 0.000 1.461 209 H CA -0.363 55.777 56.048 0.153 0.000 1.509 209 H CB 0.340 30.267 29.762 0.275 0.000 1.686 209 H HN 0.495 nan 8.280 nan 0.000 0.514 210 S N 1.971 117.783 115.700 0.186 0.000 2.419 210 S HA -0.207 4.267 4.470 0.007 0.000 0.235 210 S C 2.028 176.660 174.600 0.053 0.000 1.019 210 S CA 1.105 59.378 58.200 0.122 0.000 0.982 210 S CB 0.136 63.385 63.200 0.081 0.000 0.789 210 S HN 0.722 nan 8.310 nan 0.000 0.490 211 E N 0.209 120.355 120.200 -0.090 0.000 2.187 211 E HA -0.202 4.152 4.350 0.007 0.000 0.199 211 E C 0.564 176.919 176.600 -0.408 0.000 1.004 211 E CA 1.202 57.385 56.400 -0.361 0.000 0.813 211 E CB -0.086 29.195 29.700 -0.698 0.000 0.736 211 E HN 0.606 nan 8.360 nan 0.000 0.468 212 F N -0.299 119.716 119.950 0.108 0.000 2.653 212 F HA 0.158 4.689 4.527 0.007 0.000 0.304 212 F C 2.093 177.955 175.800 0.103 0.000 1.092 212 F CA 0.326 58.385 58.000 0.099 0.000 1.279 212 F CB 0.550 39.605 39.000 0.091 0.000 1.044 212 F HN 0.014 nan 8.300 nan 0.000 0.564 213 S N -1.380 114.466 115.700 0.244 0.000 2.489 213 S HA -0.105 4.370 4.470 0.007 0.000 0.228 213 S C 0.813 175.392 174.600 -0.035 0.000 0.995 213 S CA 0.975 59.263 58.200 0.147 0.000 0.934 213 S CB -0.541 62.766 63.200 0.178 0.000 0.771 213 S HN 0.463 nan 8.310 nan 0.000 0.522 214 H N -0.127 119.028 119.070 0.141 0.000 2.750 214 H HA 0.492 5.053 4.556 0.007 0.000 0.252 214 H C -0.953 174.529 175.328 0.255 0.000 1.176 214 H CA -0.361 55.797 56.048 0.184 0.000 0.987 214 H CB 0.868 30.675 29.762 0.075 0.000 1.810 214 H HN 0.192 nan 8.280 nan 0.000 0.630 215 V N 1.972 122.046 119.914 0.267 0.000 2.350 215 V HA 0.138 4.262 4.120 0.007 0.000 0.276 215 V C 0.233 176.414 176.094 0.144 0.000 1.028 215 V CA -0.668 61.760 62.300 0.212 0.000 0.860 215 V CB 1.704 33.638 31.823 0.185 0.000 0.990 215 V HN 0.293 nan 8.190 nan 0.000 0.453 216 L N 6.443 127.737 121.223 0.119 0.000 2.369 216 L HA 0.409 4.753 4.340 0.007 0.000 0.279 216 L C -0.019 176.818 176.870 -0.054 0.000 1.108 216 L CA 0.226 55.081 54.840 0.026 0.000 0.852 216 L CB 0.558 42.657 42.059 0.067 0.000 1.169 216 L HN 0.613 nan 8.230 nan 0.000 0.452 217 M N 4.720 124.299 119.600 -0.036 0.000 2.149 217 M HA 0.204 4.688 4.480 0.007 0.000 0.342 217 M C -0.267 175.945 176.300 -0.146 0.000 1.068 217 M CA -0.442 54.776 55.300 -0.137 0.000 0.991 217 M CB 1.205 33.813 32.600 0.013 0.000 1.596 217 M HN 0.424 nan 8.290 nan 0.000 0.439 218 N N 2.468 120.952 118.700 -0.360 0.000 2.739 218 N HA 0.173 4.917 4.740 0.007 0.000 0.266 218 N C -0.362 175.003 175.510 -0.241 0.000 1.168 218 N CA 0.137 53.060 53.050 -0.211 0.000 1.055 218 N CB -0.004 38.326 38.487 -0.261 0.000 1.393 218 N HN 0.460 nan 8.380 nan 0.000 0.514 219 F N -0.070 119.860 119.950 -0.034 0.000 2.664 219 F HA 0.215 4.747 4.527 0.007 0.000 0.296 219 F C 1.463 177.259 175.800 -0.008 0.000 1.125 219 F CA 0.047 58.032 58.000 -0.026 0.000 1.444 219 F CB 0.281 39.263 39.000 -0.029 0.000 1.114 219 F HN 0.262 nan 8.300 nan 0.000 0.576 220 S N 0.205 116.000 115.700 0.158 0.000 2.472 220 S HA 0.170 4.644 4.470 0.007 0.000 0.303 220 S C 0.636 175.280 174.600 0.074 0.000 1.099 220 S CA -0.785 57.477 58.200 0.103 0.000 1.077 220 S CB 0.824 64.079 63.200 0.092 0.000 1.031 220 S HN 0.314 nan 8.310 nan 0.000 0.487 221 D N 3.341 123.775 120.400 0.057 0.000 2.371 221 D HA 0.068 4.712 4.640 0.007 0.000 0.221 221 D C 0.969 177.300 176.300 0.052 0.000 0.986 221 D CA 0.154 54.182 54.000 0.047 0.000 0.899 221 D CB -0.832 39.989 40.800 0.034 0.000 0.902 221 D HN 0.531 nan 8.370 nan 0.000 0.530 222 G N 1.018 109.851 108.800 0.056 0.000 2.554 222 G HA2 0.158 4.122 3.960 0.007 0.000 0.238 222 G HA3 0.158 4.122 3.960 0.007 0.000 0.238 222 G C 0.408 175.352 174.900 0.073 0.000 1.259 222 G CA 0.119 45.251 45.100 0.054 0.000 0.843 222 G HN 0.284 nan 8.290 nan 0.000 0.582 223 D N -0.015 120.419 120.400 0.057 0.000 2.440 223 D HA 0.076 4.720 4.640 0.007 0.000 0.216 223 D C 1.747 178.063 176.300 0.028 0.000 1.150 223 D CA 0.331 54.367 54.000 0.061 0.000 0.832 223 D CB -0.142 40.679 40.800 0.035 0.000 0.992 223 D HN 0.448 nan 8.370 nan 0.000 0.502 224 G N 1.306 110.128 108.800 0.037 0.000 2.442 224 G HA2 -0.310 3.654 3.960 0.007 0.000 0.219 224 G HA3 -0.310 3.654 3.960 0.007 0.000 0.219 224 G C 1.584 176.503 174.900 0.032 0.000 1.141 224 G CA 1.375 46.486 45.100 0.018 0.000 0.763 224 G HN 0.449 nan 8.290 nan 0.000 0.554 225 S N -0.014 115.759 115.700 0.120 0.000 2.515 225 S HA 0.035 4.509 4.470 0.007 0.000 0.231 225 S C 1.927 176.621 174.600 0.157 0.000 0.987 225 S CA 1.389 59.741 58.200 0.253 0.000 0.936 225 S CB -0.107 63.261 63.200 0.280 0.000 0.766 225 S HN 0.461 nan 8.310 nan 0.000 0.528 226 K N 1.272 121.612 120.400 -0.100 0.000 2.280 226 K HA 0.092 4.417 4.320 0.007 0.000 0.202 226 K C 2.087 178.525 176.600 -0.269 0.000 1.047 226 K CA 0.816 56.790 56.287 -0.522 0.000 0.942 226 K CB -0.553 31.551 32.500 -0.661 0.000 0.739 226 K HN 0.499 nan 8.250 nan 0.000 0.457 227 A N 0.289 123.010 122.820 -0.166 0.000 2.076 227 A HA -0.131 4.194 4.320 0.007 0.000 0.220 227 A C 1.581 179.063 177.584 -0.169 0.000 1.160 227 A CA 1.076 53.000 52.037 -0.188 0.000 0.653 227 A CB -0.624 18.226 19.000 -0.250 0.000 0.801 227 A HN 0.355 nan 8.150 nan 0.000 0.455 228 F N 0.193 120.093 119.950 -0.082 0.000 2.502 228 F HA 0.047 4.578 4.527 0.006 0.000 0.298 228 F C 1.197 177.037 175.800 0.067 0.000 1.111 228 F CA 0.689 58.668 58.000 -0.035 0.000 1.445 228 F CB -0.126 38.743 39.000 -0.219 0.000 1.081 228 F HN 0.292 nan 8.300 nan 0.000 0.558 229 E N 0.240 120.533 120.200 0.154 0.000 2.480 229 E HA 0.198 4.552 4.350 0.007 0.000 0.258 229 E C 1.282 177.979 176.600 0.161 0.000 0.984 229 E CA 0.783 57.279 56.400 0.161 0.000 0.930 229 E CB 0.107 29.809 29.700 0.003 0.000 0.936 229 E HN 0.456 nan 8.360 nan 0.000 0.466 230 G N 3.511 112.438 108.800 0.212 0.000 2.199 230 G HA2 -0.322 3.642 3.960 0.007 0.000 0.254 230 G HA3 -0.322 3.642 3.960 0.007 0.000 0.254 230 G C 0.151 175.141 174.900 0.149 0.000 0.982 230 G CA 0.346 45.532 45.100 0.143 0.000 0.632 230 G HN 0.599 nan 8.290 nan 0.000 0.529 231 Q N 0.058 120.007 119.800 0.248 0.000 2.373 231 Q HA 0.478 4.822 4.340 0.007 0.000 0.255 231 Q C 0.293 176.375 176.000 0.137 0.000 0.980 231 Q CA -0.269 55.672 55.803 0.231 0.000 0.882 231 Q CB 1.877 30.825 28.738 0.350 0.000 1.249 231 Q HN 0.200 nan 8.270 nan 0.000 0.438 232 V N 2.258 122.200 119.914 0.047 0.000 2.432 232 V HA 0.262 4.386 4.120 0.007 0.000 0.271 232 V C 0.370 176.398 176.094 -0.110 0.000 1.046 232 V CA -0.376 61.889 62.300 -0.059 0.000 0.945 232 V CB 0.585 32.392 31.823 -0.026 0.000 0.992 232 V HN 0.856 nan 8.190 nan 0.000 0.471 233 A N 4.401 127.023 122.820 -0.329 0.000 2.327 233 A HA 0.325 4.649 4.320 0.007 0.000 0.255 233 A C 1.395 178.926 177.584 -0.088 0.000 1.099 233 A CA -0.199 51.645 52.037 -0.321 0.000 0.801 233 A CB 0.133 18.765 19.000 -0.613 0.000 1.062 233 A HN 0.910 nan 8.150 nan 0.000 0.496 234 K N -0.345 120.047 120.400 -0.014 0.000 2.280 234 K HA -0.162 4.163 4.320 0.007 0.000 0.202 234 K C 0.657 177.264 176.600 0.011 0.000 1.047 234 K CA 1.776 58.073 56.287 0.016 0.000 0.942 234 K CB -0.037 32.487 32.500 0.040 0.000 0.739 234 K HN 0.824 nan 8.250 nan 0.000 0.457 235 D N -1.560 118.848 120.400 0.015 0.000 2.340 235 D HA 0.035 4.680 4.640 0.007 0.000 0.220 235 D C 1.042 177.343 176.300 0.003 0.000 1.039 235 D CA 0.765 54.783 54.000 0.030 0.000 0.866 235 D CB 0.268 41.116 40.800 0.079 0.000 0.913 235 D HN 0.316 nan 8.370 nan 0.000 0.523 236 G N 0.218 109.003 108.800 -0.025 0.000 2.195 236 G HA2 -0.296 3.669 3.960 0.007 0.000 0.246 236 G HA3 -0.296 3.669 3.960 0.007 0.000 0.246 236 G C 0.020 174.871 174.900 -0.083 0.000 0.984 236 G CA 0.172 45.245 45.100 -0.044 0.000 0.633 236 G HN 0.602 nan 8.290 nan 0.000 0.525 237 E N 0.855 120.983 120.200 -0.121 0.000 2.231 237 E HA 0.582 4.936 4.350 0.007 0.000 0.277 237 E C 0.276 176.755 176.600 -0.202 0.000 0.999 237 E CA -0.818 55.452 56.400 -0.217 0.000 0.827 237 E CB 0.631 30.023 29.700 -0.513 0.000 1.101 237 E HN 0.257 nan 8.360 nan 0.000 0.393 238 K N 2.564 122.872 120.400 -0.154 0.000 2.237 238 K HA 0.163 4.487 4.320 0.007 0.000 0.270 238 K C -0.654 175.921 176.600 -0.042 0.000 1.015 238 K CA -0.360 55.866 56.287 -0.102 0.000 0.949 238 K CB 0.498 32.993 32.500 -0.008 0.000 0.976 238 K HN 0.326 nan 8.250 nan 0.000 0.472 239 F N 1.309 121.352 119.950 0.156 0.000 2.443 239 F HA 0.044 4.576 4.527 0.008 0.000 0.353 239 F C 1.396 177.288 175.800 0.153 0.000 1.101 239 F CA -0.257 57.847 58.000 0.174 0.000 1.226 239 F CB 0.521 39.626 39.000 0.175 0.000 1.140 239 F HN 0.499 nan 8.300 nan 0.000 0.557 240 T N 0.266 115.032 114.554 0.353 0.000 2.884 240 T HA 0.547 4.901 4.350 0.007 0.000 0.277 240 T C -1.416 173.474 174.700 0.317 0.000 0.976 240 T CA -0.671 61.589 62.100 0.267 0.000 0.956 240 T CB 1.568 70.541 68.868 0.174 0.000 1.113 240 T HN 0.489 nan 8.240 nan 0.000 0.554 241 Y N -0.251 120.112 120.300 0.105 0.000 2.433 241 Y HA 0.488 5.042 4.550 0.007 0.000 0.337 241 Y C -0.901 175.025 175.900 0.043 0.000 1.026 241 Y CA -0.818 57.325 58.100 0.071 0.000 1.037 241 Y CB 2.147 40.647 38.460 0.068 0.000 1.245 241 Y HN 0.847 nan 8.280 nan 0.000 0.443 242 Q N 5.085 124.570 119.800 -0.524 0.000 2.381 242 Q HA 0.206 4.550 4.340 0.007 0.000 0.263 242 Q C 0.429 176.015 176.000 -0.690 0.000 1.030 242 Q CA -0.285 55.265 55.803 -0.421 0.000 0.772 242 Q CB 1.495 30.096 28.738 -0.229 0.000 1.232 242 Q HN 0.974 nan 8.270 nan 0.000 0.476 243 E N 2.935 122.851 120.200 -0.473 0.000 2.150 243 E HA -0.106 4.248 4.350 0.007 0.000 0.193 243 E C -0.330 176.124 176.600 -0.244 0.000 0.985 243 E CA 0.778 56.998 56.400 -0.301 0.000 0.814 243 E CB 0.447 30.142 29.700 -0.009 0.000 0.752 243 E HN 0.478 nan 8.360 nan 0.000 0.466 244 N N 1.761 120.326 118.700 -0.225 0.000 2.762 244 N HA 0.235 4.980 4.740 0.007 0.000 0.252 244 N C -2.712 172.656 175.510 -0.237 0.000 1.269 244 N CA -1.104 51.823 53.050 -0.205 0.000 0.799 244 N CB 1.619 40.038 38.487 -0.113 0.000 1.173 244 N HN 0.018 nan 8.380 nan 0.000 0.516 245 P HA -0.026 nan 4.420 nan 0.000 0.265 245 P C -0.147 177.039 177.300 -0.190 0.000 1.187 245 P CA 0.426 63.305 63.100 -0.367 0.000 0.766 245 P CB 0.701 31.876 31.700 -0.875 0.000 0.820 246 E N 1.132 121.284 120.200 -0.080 0.000 2.242 246 E HA 0.604 4.958 4.350 0.007 0.000 0.275 246 E C -0.651 175.950 176.600 0.002 0.000 1.002 246 E CA -1.316 55.067 56.400 -0.028 0.000 0.841 246 E CB 1.110 30.809 29.700 -0.001 0.000 1.109 246 E HN 0.312 nan 8.360 nan 0.000 0.394 247 A N 3.383 126.210 122.820 0.011 0.000 2.415 247 A HA 0.246 4.570 4.320 0.007 0.000 0.309 247 A C 0.344 177.931 177.584 0.005 0.000 1.356 247 A CA -0.464 51.583 52.037 0.017 0.000 0.998 247 A CB -0.345 18.668 19.000 0.022 0.000 1.145 247 A HN 0.769 nan 8.150 nan 0.000 0.545 248 M N 2.340 121.936 119.600 -0.007 0.000 2.371 248 M HA 0.141 4.625 4.480 0.007 0.000 0.246 248 M C 1.611 177.908 176.300 -0.005 0.000 1.103 248 M CA 0.794 56.091 55.300 -0.004 0.000 1.010 248 M CB 0.667 33.258 32.600 -0.014 0.000 1.457 248 M HN 0.714 nan 8.290 nan 0.000 0.486 249 G N 0.419 109.213 108.800 -0.010 0.000 3.126 249 G HA2 0.474 4.438 3.960 0.007 0.000 0.224 249 G HA3 0.474 4.438 3.960 0.007 0.000 0.224 249 G C 0.726 175.626 174.900 0.002 0.000 1.142 249 G CA 0.263 45.359 45.100 -0.007 0.000 0.759 249 G HN 0.579 nan 8.290 nan 0.000 0.550 250 G N -0.089 108.714 108.800 0.005 0.000 2.828 250 G HA2 -0.202 3.763 3.960 0.007 0.000 0.463 250 G HA3 -0.202 3.763 3.960 0.007 0.000 0.463 250 G C -0.332 174.563 174.900 -0.008 0.000 1.394 250 G CA -0.437 44.671 45.100 0.013 0.000 0.862 250 G HN 0.517 nan 8.290 nan 0.000 0.540 251 I N 2.510 123.073 120.570 -0.012 0.000 2.304 251 I HA 0.299 4.473 4.170 0.007 0.000 0.291 251 I C -1.556 174.448 176.117 -0.188 0.000 1.018 251 I CA -1.770 59.468 61.300 -0.104 0.000 1.260 251 I CB 1.449 39.378 38.000 -0.118 0.000 1.390 251 I HN 0.303 nan 8.210 nan 0.000 0.475 252 P HA 0.198 nan 4.420 nan 0.000 0.272 252 P C -1.177 175.937 177.300 -0.311 0.000 1.223 252 P CA -0.085 62.926 63.100 -0.148 0.000 0.784 252 P CB 0.344 31.988 31.700 -0.093 0.000 0.923 253 H N 0.400 119.470 119.070 -0.001 0.000 3.021 253 H HA 0.399 4.960 4.556 0.008 0.000 0.293 253 H C -0.312 175.015 175.328 -0.001 0.000 1.244 253 H CA -0.298 55.750 56.048 -0.001 0.000 1.596 253 H CB 0.154 29.916 29.762 0.000 0.000 1.720 253 H HN 0.223 nan 8.280 nan 0.000 0.537 254 I N 1.788 122.410 120.570 0.086 0.000 2.532 254 I HA 0.133 4.307 4.170 0.007 0.000 0.292 254 I C 0.552 176.699 176.117 0.049 0.000 1.014 254 I CA -0.590 60.741 61.300 0.051 0.000 1.340 254 I CB 1.057 39.070 38.000 0.022 0.000 1.422 254 I HN 0.362 nan 8.210 nan 0.000 0.528 255 K N 5.867 126.287 120.400 0.033 0.000 2.412 255 K HA 0.203 4.527 4.320 0.007 0.000 0.281 255 K C -2.181 174.431 176.600 0.019 0.000 1.027 255 K CA -1.128 55.173 56.287 0.024 0.000 0.989 255 K CB 0.376 32.885 32.500 0.014 0.000 0.935 255 K HN 0.251 nan 8.250 nan 0.000 0.475 256 P HA 0.006 nan 4.420 nan 0.000 0.264 256 P C -0.366 176.938 177.300 0.007 0.000 1.183 256 P CA -0.132 62.978 63.100 0.016 0.000 0.763 256 P CB 0.829 32.540 31.700 0.018 0.000 0.807 257 G N 1.736 110.538 108.800 0.003 0.000 2.606 257 G HA2 0.069 4.033 3.960 0.007 0.000 0.252 257 G HA3 0.069 4.033 3.960 0.007 0.000 0.252 257 G C -0.300 174.589 174.900 -0.018 0.000 1.206 257 G CA -0.456 44.639 45.100 -0.008 0.000 0.861 257 G HN 0.556 nan 8.290 nan 0.000 0.561 258 D N 0.722 121.106 120.400 -0.028 0.000 2.525 258 D HA -0.002 4.643 4.640 0.007 0.000 0.235 258 D C -1.132 175.123 176.300 -0.075 0.000 1.137 258 D CA -0.934 53.041 54.000 -0.042 0.000 0.868 258 D CB 1.442 42.218 40.800 -0.040 0.000 1.180 258 D HN -0.051 nan 8.370 nan 0.000 0.465 259 P HA -0.083 nan 4.420 nan 0.000 0.221 259 P C 0.995 178.090 177.300 -0.341 0.000 1.145 259 P CA 0.923 63.937 63.100 -0.144 0.000 0.795 259 P CB 0.171 31.819 31.700 -0.086 0.000 0.775 260 R N -0.854 119.498 120.500 -0.246 0.000 2.241 260 R HA -0.009 4.335 4.340 0.007 0.000 0.224 260 R C 1.823 177.969 176.300 -0.256 0.000 1.101 260 R CA 0.770 56.715 56.100 -0.260 0.000 0.995 260 R CB -0.648 29.601 30.300 -0.084 0.000 0.870 260 R HN 0.297 nan 8.270 nan 0.000 0.463 261 L N -0.580 120.519 121.223 -0.207 0.000 2.446 261 L HA 0.026 4.370 4.340 0.007 0.000 0.219 261 L C 0.042 176.880 176.870 -0.054 0.000 1.116 261 L CA 0.105 54.900 54.840 -0.075 0.000 0.844 261 L CB -0.279 41.750 42.059 -0.050 0.000 0.970 261 L HN 0.355 nan 8.230 nan 0.000 0.457 262 H N -0.287 118.711 119.070 -0.120 0.000 2.756 262 H HA -0.132 4.428 4.556 0.007 0.000 0.315 262 H C -0.200 174.847 175.328 -0.468 0.000 1.210 262 H CA 0.151 55.982 56.048 -0.361 0.000 1.150 262 H CB -1.936 27.602 29.762 -0.373 0.000 1.463 262 H HN 0.367 nan 8.280 nan 0.000 0.427 263 N N 1.601 120.224 118.700 -0.128 0.000 3.050 263 N HA 0.034 4.779 4.740 0.007 0.000 0.289 263 N C -0.008 175.557 175.510 0.091 0.000 1.209 263 N CA 0.116 53.144 53.050 -0.036 0.000 1.154 263 N CB -0.281 38.206 38.487 -0.001 0.000 1.444 263 N HN 0.539 nan 8.380 nan 0.000 0.529 264 H N 0.624 119.718 119.070 0.039 0.000 3.004 264 H HA 0.103 4.664 4.556 0.007 0.000 0.267 264 H C 0.530 175.870 175.328 0.020 0.000 1.165 264 H CA -0.063 56.002 56.048 0.030 0.000 1.450 264 H CB 0.716 30.502 29.762 0.040 0.000 1.488 264 H HN 0.337 nan 8.280 nan 0.000 0.478 265 Q N 2.737 122.616 119.800 0.132 0.000 2.159 265 Q HA 0.216 4.560 4.340 0.007 0.000 0.217 265 Q C 0.782 176.812 176.000 0.050 0.000 0.818 265 Q CA -0.051 55.796 55.803 0.072 0.000 1.008 265 Q CB 1.671 30.440 28.738 0.052 0.000 1.148 265 Q HN 0.941 nan 8.270 nan 0.000 0.491 266 G N 0.000 108.828 108.800 0.047 0.000 5.446 266 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 266 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 266 G CA 0.000 45.114 45.100 0.024 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925