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 1jku_1_D 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 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 F N 1.271 121.274 119.950 0.088 0.000 2.593 2 F HA 0.728 5.249 4.527 -0.011 0.000 0.320 2 F C -0.561 175.289 175.800 0.083 0.000 1.060 2 F CA -0.601 57.456 58.000 0.095 0.000 0.940 2 F CB 2.234 41.299 39.000 0.108 0.000 1.268 2 F HN 0.343 nan 8.300 nan 0.000 0.475 3 K N -0.068 120.506 120.400 0.290 0.000 2.435 3 K HA 0.485 4.800 4.320 -0.008 0.000 0.251 3 K C -1.823 174.922 176.600 0.242 0.000 0.954 3 K CA -1.090 55.322 56.287 0.209 0.000 0.820 3 K CB 2.613 35.188 32.500 0.125 0.000 1.292 3 K HN 0.696 nan 8.250 nan 0.000 0.436 4 H N -0.371 118.754 119.070 0.093 0.000 2.637 4 H HA 0.394 4.945 4.556 -0.008 0.000 0.363 4 H C -1.505 173.855 175.328 0.054 0.000 1.131 4 H CA -0.319 55.773 56.048 0.072 0.000 1.183 4 H CB 2.100 31.893 29.762 0.052 0.000 1.637 4 H HN 0.445 nan 8.280 nan 0.000 0.531 5 T N 3.421 117.611 114.554 -0.607 0.000 2.856 5 T HA 0.273 4.618 4.350 -0.008 0.000 0.283 5 T C 0.968 175.234 174.700 -0.722 0.000 1.008 5 T CA -0.776 61.042 62.100 -0.469 0.000 0.997 5 T CB 0.836 69.587 68.868 -0.195 0.000 0.992 5 T HN 0.684 nan 8.240 nan 0.000 0.454 6 R N 1.870 122.170 120.500 -0.333 0.000 2.200 6 R HA 0.018 4.353 4.340 -0.008 0.000 0.234 6 R C 0.185 176.437 176.300 -0.080 0.000 1.127 6 R CA 0.736 56.765 56.100 -0.118 0.000 0.989 6 R CB -0.319 29.979 30.300 -0.003 0.000 0.869 6 R HN 0.422 nan 8.270 nan 0.000 0.459 7 K N 1.168 121.508 120.400 -0.100 0.000 2.368 7 K HA 0.163 4.478 4.320 -0.008 0.000 0.282 7 K C 0.215 176.794 176.600 -0.034 0.000 1.035 7 K CA 0.029 56.285 56.287 -0.052 0.000 0.973 7 K CB 0.354 32.825 32.500 -0.049 0.000 0.957 7 K HN -0.036 nan 8.250 nan 0.000 0.474 8 L N 2.708 123.927 121.223 -0.008 0.000 2.452 8 L HA 0.059 4.394 4.340 -0.008 0.000 0.267 8 L C 1.969 178.846 176.870 0.013 0.000 1.188 8 L CA -0.031 54.822 54.840 0.021 0.000 0.821 8 L CB 0.618 42.686 42.059 0.016 0.000 1.102 8 L HN 0.740 nan 8.230 nan 0.000 0.470 9 Q N 1.538 121.378 119.800 0.068 0.000 2.084 9 Q HA -0.159 4.176 4.340 -0.008 0.000 0.202 9 Q C -0.547 175.430 176.000 -0.038 0.000 0.978 9 Q CA 1.652 57.504 55.803 0.082 0.000 0.844 9 Q CB 0.289 29.167 28.738 0.234 0.000 0.898 9 Q HN 0.574 nan 8.270 nan 0.000 0.426 10 Y N -0.375 119.745 120.300 -0.300 0.000 2.644 10 Y HA 0.289 4.833 4.550 -0.009 0.000 0.338 10 Y C -1.035 174.707 175.900 -0.264 0.000 1.119 10 Y CA -1.504 56.292 58.100 -0.507 0.000 1.060 10 Y CB 1.107 38.753 38.460 -1.357 0.000 1.294 10 Y HN -0.002 nan 8.280 nan 0.000 0.472 11 N N 1.973 120.147 118.700 -0.877 0.000 2.292 11 N HA 0.214 4.949 4.740 -0.008 0.000 0.258 11 N C -0.560 174.879 175.510 -0.118 0.000 1.261 11 N CA 1.181 53.953 53.050 -0.464 0.000 0.845 11 N CB 0.810 38.963 38.487 -0.556 0.000 1.064 11 N HN 0.677 nan 8.380 nan 0.000 0.471 12 A N 2.208 125.001 122.820 -0.044 0.000 2.843 12 A HA 0.156 4.471 4.320 -0.008 0.000 0.248 12 A C 0.151 177.771 177.584 0.059 0.000 0.904 12 A CA -0.485 51.588 52.037 0.059 0.000 1.091 12 A CB 0.178 19.247 19.000 0.116 0.000 1.208 12 A HN 0.560 nan 8.150 nan 0.000 0.476 13 K N 1.782 122.117 120.400 -0.108 0.000 2.426 13 K HA 0.574 4.889 4.320 -0.008 0.000 0.254 13 K C -3.070 173.373 176.600 -0.262 0.000 0.936 13 K CA -1.983 54.075 56.287 -0.381 0.000 0.801 13 K CB 2.515 34.690 32.500 -0.540 0.000 1.139 13 K HN 0.205 nan 8.250 nan 0.000 0.424 14 P HA 0.178 nan 4.420 nan 0.000 0.278 14 P C -0.537 176.673 177.300 -0.149 0.000 1.258 14 P CA -0.261 62.765 63.100 -0.123 0.000 0.811 14 P CB 0.993 32.659 31.700 -0.057 0.000 1.063 15 D N -0.019 120.324 120.400 -0.095 0.000 2.183 15 D HA 0.008 4.643 4.640 -0.008 0.000 0.203 15 D C 0.712 176.972 176.300 -0.067 0.000 0.969 15 D CA 1.363 55.312 54.000 -0.084 0.000 0.842 15 D CB 0.327 41.092 40.800 -0.059 0.000 0.957 15 D HN 0.306 nan 8.370 nan 0.000 0.484 16 R N -0.335 120.136 120.500 -0.049 0.000 2.774 16 R HA 0.343 4.678 4.340 -0.008 0.000 0.272 16 R C -0.403 175.891 176.300 -0.009 0.000 1.000 16 R CA -0.558 55.526 56.100 -0.027 0.000 0.906 16 R CB 1.991 32.280 30.300 -0.019 0.000 1.227 16 R HN -0.002 nan 8.270 nan 0.000 0.468 17 S N 0.083 115.789 115.700 0.009 0.000 2.593 17 S HA 0.268 4.733 4.470 -0.008 0.000 0.269 17 S C -0.193 174.419 174.600 0.020 0.000 1.334 17 S CA -0.269 57.947 58.200 0.026 0.000 1.015 17 S CB 1.004 64.228 63.200 0.039 0.000 0.912 17 S HN 0.606 nan 8.310 nan 0.000 0.541 18 D N 0.946 121.361 120.400 0.024 0.000 2.296 18 D HA 0.279 4.914 4.640 -0.008 0.000 0.224 18 D C -2.599 173.719 176.300 0.031 0.000 1.324 18 D CA -1.362 52.653 54.000 0.024 0.000 0.940 18 D CB 1.378 42.187 40.800 0.016 0.000 1.492 18 D HN 0.228 nan 8.370 nan 0.000 0.531 19 P HA 0.020 nan 4.420 nan 0.000 0.226 19 P C 1.675 179.021 177.300 0.078 0.000 1.153 19 P CA 0.186 63.317 63.100 0.052 0.000 0.777 19 P CB 0.510 32.255 31.700 0.074 0.000 0.794 20 I N -1.252 119.356 120.570 0.064 0.000 2.333 20 I HA -0.079 4.086 4.170 -0.008 0.000 0.246 20 I C 2.202 178.357 176.117 0.063 0.000 1.106 20 I CA 1.289 62.629 61.300 0.066 0.000 1.411 20 I CB -1.179 36.850 38.000 0.048 0.000 1.082 20 I HN 0.019 nan 8.210 nan 0.000 0.420 21 M N 1.432 121.060 119.600 0.047 0.000 2.229 21 M HA -0.020 4.455 4.480 -0.008 0.000 0.264 21 M C 2.260 178.594 176.300 0.056 0.000 1.063 21 M CA 1.654 56.980 55.300 0.043 0.000 1.114 21 M CB -0.500 32.116 32.600 0.027 0.000 1.387 21 M HN 0.168 nan 8.290 nan 0.000 0.420 22 A N 0.117 122.969 122.820 0.052 0.000 1.908 22 A HA -0.234 4.081 4.320 -0.008 0.000 0.218 22 A C 2.326 179.992 177.584 0.135 0.000 1.181 22 A CA 2.116 54.178 52.037 0.041 0.000 0.627 22 A CB -0.824 18.145 19.000 -0.052 0.000 0.818 22 A HN 0.612 nan 8.150 nan 0.000 0.445 23 R N -0.417 120.197 120.500 0.189 0.000 2.081 23 R HA -0.115 4.220 4.340 -0.008 0.000 0.235 23 R C 2.350 178.726 176.300 0.126 0.000 1.131 23 R CA 1.520 57.748 56.100 0.214 0.000 0.960 23 R CB -0.237 30.156 30.300 0.155 0.000 0.856 23 R HN 0.547 nan 8.270 nan 0.000 0.436 24 R N 0.207 120.763 120.500 0.094 0.000 2.092 24 R HA -0.067 4.268 4.340 -0.008 0.000 0.231 24 R C 2.316 178.664 176.300 0.079 0.000 1.119 24 R CA 1.200 57.346 56.100 0.075 0.000 0.970 24 R CB -0.342 29.994 30.300 0.060 0.000 0.864 24 R HN 0.276 nan 8.270 nan 0.000 0.440 25 L N 1.156 122.428 121.223 0.080 0.000 2.362 25 L HA -0.146 4.189 4.340 -0.008 0.000 0.219 25 L C 2.237 179.158 176.870 0.085 0.000 1.134 25 L CA 0.700 55.587 54.840 0.077 0.000 0.807 25 L CB -0.274 41.826 42.059 0.068 0.000 0.927 25 L HN 0.227 nan 8.230 nan 0.000 0.447 26 Q N -0.216 119.645 119.800 0.101 0.000 2.291 26 Q HA -0.247 4.088 4.340 -0.008 0.000 0.206 26 Q C 1.888 177.943 176.000 0.092 0.000 0.976 26 Q CA 1.127 56.990 55.803 0.101 0.000 0.875 26 Q CB 0.011 28.815 28.738 0.110 0.000 0.927 26 Q HN 0.451 nan 8.270 nan 0.000 0.450 27 E N 0.505 120.757 120.200 0.087 0.000 2.077 27 E HA -0.098 4.247 4.350 -0.008 0.000 0.193 27 E C 1.721 178.379 176.600 0.096 0.000 0.989 27 E CA 1.445 57.897 56.400 0.087 0.000 0.800 27 E CB -0.035 29.713 29.700 0.080 0.000 0.746 27 E HN 0.122 nan 8.360 nan 0.000 0.452 28 S N -0.396 115.359 115.700 0.092 0.000 2.489 28 S HA -0.010 4.455 4.470 -0.008 0.000 0.228 28 S C 1.455 176.108 174.600 0.089 0.000 0.995 28 S CA 0.539 58.797 58.200 0.097 0.000 0.934 28 S CB -0.063 63.191 63.200 0.090 0.000 0.771 28 S HN 0.223 nan 8.310 nan 0.000 0.522 29 L N 1.260 122.528 121.223 0.076 0.000 2.185 29 L HA 0.390 4.725 4.340 -0.008 0.000 0.198 29 L C 1.881 178.776 176.870 0.041 0.000 1.079 29 L CA 1.723 56.587 54.840 0.041 0.000 0.780 29 L CB -0.997 41.080 42.059 0.029 0.000 0.955 29 L HN 0.257 nan 8.230 nan 0.000 0.462 30 G N -0.875 107.994 108.800 0.115 0.000 3.277 30 G HA2 0.361 4.316 3.960 -0.008 0.000 0.243 30 G HA3 0.361 4.316 3.960 -0.008 0.000 0.243 30 G C 0.546 175.679 174.900 0.388 0.000 1.107 30 G CA 0.284 45.533 45.100 0.249 0.000 0.771 30 G HN 0.570 nan 8.290 nan 0.000 0.544 31 G N -0.874 108.064 108.800 0.229 0.000 2.528 31 G HA2 0.321 4.276 3.960 -0.008 0.000 0.289 31 G HA3 0.321 4.276 3.960 -0.008 0.000 0.289 31 G C 0.769 175.555 174.900 -0.191 0.000 1.192 31 G CA -0.098 45.047 45.100 0.075 0.000 0.921 31 G HN 0.201 nan 8.290 nan 0.000 0.512 32 Q N -0.633 118.728 119.800 -0.731 0.000 2.096 32 Q HA -0.167 4.168 4.340 -0.008 0.000 0.208 32 Q C 1.080 176.489 176.000 -0.986 0.000 0.993 32 Q CA 1.955 56.788 55.803 -1.617 0.000 0.862 32 Q CB -0.112 27.914 28.738 -1.186 0.000 0.915 32 Q HN 0.706 nan 8.270 nan 0.000 0.416 33 W N 0.074 121.238 121.300 -0.227 0.000 2.926 33 W HA 0.405 5.061 4.660 -0.007 0.000 0.419 33 W C 0.652 177.166 176.519 -0.008 0.000 0.993 33 W CA -0.527 56.763 57.345 -0.092 0.000 2.025 33 W CB 0.373 29.780 29.460 -0.087 0.000 1.152 33 W HN 0.154 nan 8.180 nan 0.000 0.659 34 G N 0.367 109.281 108.800 0.189 0.000 2.563 34 G HA2 0.033 3.988 3.960 -0.008 0.000 0.283 34 G HA3 0.033 3.988 3.960 -0.008 0.000 0.283 34 G C 0.843 175.833 174.900 0.149 0.000 1.309 34 G CA -0.270 44.931 45.100 0.168 0.000 1.022 34 G HN 0.005 nan 8.290 nan 0.000 0.501 35 E N -0.494 119.772 120.200 0.110 0.000 2.204 35 E HA -0.090 4.255 4.350 -0.008 0.000 0.194 35 E C 2.629 179.214 176.600 -0.025 0.000 0.989 35 E CA 1.252 57.704 56.400 0.087 0.000 0.824 35 E CB -0.485 29.292 29.700 0.129 0.000 0.756 35 E HN 0.419 nan 8.360 nan 0.000 0.477 36 T N 0.788 115.274 114.554 -0.114 0.000 2.821 36 T HA -0.086 4.259 4.350 -0.008 0.000 0.267 36 T C 1.952 176.540 174.700 -0.188 0.000 1.046 36 T CA 1.614 63.491 62.100 -0.373 0.000 1.139 36 T CB -0.284 68.050 68.868 -0.891 0.000 0.871 36 T HN 0.171 nan 8.240 nan 0.000 0.454 37 T N 1.198 115.877 114.554 0.208 0.000 2.708 37 T HA -0.052 4.293 4.350 -0.008 0.000 0.266 37 T C 2.250 176.997 174.700 0.078 0.000 1.037 37 T CA 1.371 63.718 62.100 0.412 0.000 1.146 37 T CB -0.852 68.245 68.868 0.382 0.000 0.865 37 T HN 0.514 nan 8.240 nan 0.000 0.435 38 G N 1.385 110.135 108.800 -0.084 0.000 2.459 38 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.217 38 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.217 38 G C 1.574 176.043 174.900 -0.718 0.000 1.183 38 G CA 1.111 45.883 45.100 -0.546 0.000 0.776 38 G HN 0.482 nan 8.290 nan 0.000 0.552 39 M N -0.220 119.192 119.600 -0.313 0.000 2.073 39 M HA -0.098 4.377 4.480 -0.008 0.000 0.258 39 M C 2.459 178.638 176.300 -0.200 0.000 1.070 39 M CA 1.894 57.063 55.300 -0.219 0.000 1.103 39 M CB -0.173 32.324 32.600 -0.171 0.000 1.321 39 M HN 0.143 nan 8.290 nan 0.000 0.405 40 M N -0.351 119.166 119.600 -0.140 0.000 2.254 40 M HA -0.071 4.404 4.480 -0.008 0.000 0.265 40 M C 2.223 178.511 176.300 -0.020 0.000 1.066 40 M CA 1.238 56.516 55.300 -0.037 0.000 1.123 40 M CB -1.179 31.485 32.600 0.107 0.000 1.388 40 M HN 0.339 nan 8.290 nan 0.000 0.425 41 S N -0.010 115.660 115.700 -0.049 0.000 2.357 41 S HA -0.100 4.365 4.470 -0.008 0.000 0.221 41 S C 1.796 176.426 174.600 0.050 0.000 1.031 41 S CA 1.045 59.249 58.200 0.008 0.000 0.982 41 S CB -0.296 62.982 63.200 0.129 0.000 0.853 41 S HN 0.374 nan 8.310 nan 0.000 0.458 42 Y N 1.764 122.066 120.300 0.003 0.000 2.263 42 Y HA 0.143 4.688 4.550 -0.009 0.000 0.292 42 Y C 2.084 177.875 175.900 -0.181 0.000 1.130 42 Y CA -0.277 57.790 58.100 -0.055 0.000 1.179 42 Y CB -1.174 37.283 38.460 -0.004 0.000 0.998 42 Y HN 0.156 nan 8.280 nan 0.000 0.532 43 L N -0.970 120.148 121.223 -0.176 0.000 2.017 43 L HA -0.211 4.124 4.340 -0.008 0.000 0.208 43 L C 2.434 178.883 176.870 -0.702 0.000 1.073 43 L CA 1.518 55.959 54.840 -0.665 0.000 0.745 43 L CB -0.775 40.749 42.059 -0.890 0.000 0.894 43 L HN 0.103 nan 8.230 nan 0.000 0.432 44 S N -0.435 115.121 115.700 -0.240 0.000 2.359 44 S HA -0.262 4.203 4.470 -0.008 0.000 0.224 44 S C 1.947 176.585 174.600 0.064 0.000 1.035 44 S CA 1.453 59.690 58.200 0.061 0.000 1.018 44 S CB -0.284 62.975 63.200 0.099 0.000 0.876 44 S HN 0.448 nan 8.310 nan 0.000 0.448 45 Q N 0.354 120.164 119.800 0.017 0.000 2.084 45 Q HA -0.055 4.280 4.340 -0.008 0.000 0.202 45 Q C 2.533 178.555 176.000 0.037 0.000 0.978 45 Q CA 1.306 57.130 55.803 0.035 0.000 0.844 45 Q CB -0.570 28.192 28.738 0.039 0.000 0.898 45 Q HN 0.629 nan 8.270 nan 0.000 0.426 46 G N 0.323 109.105 108.800 -0.031 0.000 2.421 46 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.216 46 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.216 46 G C 0.759 175.701 174.900 0.070 0.000 1.171 46 G CA 0.594 45.672 45.100 -0.036 0.000 0.775 46 G HN 0.314 nan 8.290 nan 0.000 0.543 47 W N 1.014 122.364 121.300 0.083 0.000 2.374 47 W HA 0.151 4.810 4.660 -0.002 0.000 0.288 47 W C 2.810 179.358 176.519 0.048 0.000 1.218 47 W CA 0.723 58.105 57.345 0.063 0.000 1.245 47 W CB -0.927 28.574 29.460 0.069 0.000 1.126 47 W HN 0.336 nan 8.180 nan 0.000 0.545 48 A N -0.244 122.726 122.820 0.250 0.000 2.067 48 A HA -0.027 4.288 4.320 -0.008 0.000 0.217 48 A C 1.467 179.117 177.584 0.111 0.000 1.156 48 A CA 0.711 52.838 52.037 0.151 0.000 0.683 48 A CB -0.649 18.414 19.000 0.104 0.000 0.808 48 A HN 0.001 nan 8.150 nan 0.000 0.455 49 S N 0.264 116.032 115.700 0.113 0.000 2.549 49 S HA 0.268 4.733 4.470 -0.008 0.000 0.283 49 S C 1.165 175.820 174.600 0.093 0.000 1.320 49 S CA 0.465 58.721 58.200 0.094 0.000 1.058 49 S CB 0.468 63.730 63.200 0.104 0.000 0.882 49 S HN 0.622 nan 8.310 nan 0.000 0.498 50 T N 1.722 116.323 114.554 0.078 0.000 3.084 50 T HA 0.410 4.755 4.350 -0.008 0.000 0.270 50 T C 0.851 175.597 174.700 0.078 0.000 1.008 50 T CA 0.023 62.165 62.100 0.071 0.000 0.900 50 T CB 0.190 69.092 68.868 0.056 0.000 1.084 50 T HN 0.584 nan 8.240 nan 0.000 0.538 51 G N 1.413 110.272 108.800 0.098 0.000 2.695 51 G HA2 0.618 4.573 3.960 -0.008 0.000 0.213 51 G HA3 0.618 4.573 3.960 -0.008 0.000 0.213 51 G C 0.159 175.134 174.900 0.125 0.000 1.406 51 G CA -0.567 44.607 45.100 0.124 0.000 1.049 51 G HN 0.628 nan 8.290 nan 0.000 0.573 52 A N -0.450 122.470 122.820 0.166 0.000 2.567 52 A HA 0.226 4.541 4.320 -0.008 0.000 0.240 52 A C 1.460 179.054 177.584 0.018 0.000 1.053 52 A CA 0.237 52.325 52.037 0.085 0.000 0.755 52 A CB 0.116 19.162 19.000 0.077 0.000 0.978 52 A HN 0.579 nan 8.150 nan 0.000 0.507 53 E N 1.997 122.179 120.200 -0.030 0.000 2.160 53 E HA -0.206 4.139 4.350 -0.008 0.000 0.195 53 E C 1.776 178.308 176.600 -0.114 0.000 0.991 53 E CA 1.486 57.861 56.400 -0.042 0.000 0.810 53 E CB -0.096 29.583 29.700 -0.035 0.000 0.742 53 E HN 0.839 nan 8.360 nan 0.000 0.466 54 K N -0.019 120.218 120.400 -0.272 0.000 2.044 54 K HA -0.200 4.115 4.320 -0.008 0.000 0.210 54 K C 1.929 178.318 176.600 -0.352 0.000 1.049 54 K CA 1.584 57.621 56.287 -0.416 0.000 0.927 54 K CB -0.102 31.952 32.500 -0.744 0.000 0.713 54 K HN 0.109 nan 8.250 nan 0.000 0.443 55 Y N 0.411 120.738 120.300 0.045 0.000 2.365 55 Y HA 0.032 4.576 4.550 -0.009 0.000 0.293 55 Y C 2.244 178.172 175.900 0.047 0.000 1.119 55 Y CA 0.705 58.837 58.100 0.054 0.000 1.203 55 Y CB -0.357 38.142 38.460 0.065 0.000 1.026 55 Y HN 0.022 nan 8.280 nan 0.000 0.549 56 K N 0.790 121.279 120.400 0.148 0.000 2.026 56 K HA -0.247 4.068 4.320 -0.008 0.000 0.208 56 K C 1.696 178.334 176.600 0.064 0.000 1.048 56 K CA 2.133 58.483 56.287 0.103 0.000 0.929 56 K CB -0.336 32.216 32.500 0.087 0.000 0.713 56 K HN 0.273 nan 8.250 nan 0.000 0.439 57 D N 0.452 120.873 120.400 0.034 0.000 2.144 57 D HA -0.184 4.451 4.640 -0.008 0.000 0.199 57 D C 2.008 178.320 176.300 0.020 0.000 0.984 57 D CA 0.783 54.793 54.000 0.017 0.000 0.834 57 D CB -0.025 40.771 40.800 -0.007 0.000 0.955 57 D HN 0.214 nan 8.370 nan 0.000 0.465 58 L N 0.096 121.340 121.223 0.035 0.000 2.012 58 L HA -0.079 4.256 4.340 -0.008 0.000 0.210 58 L C 2.184 179.083 176.870 0.049 0.000 1.073 58 L CA 1.506 56.368 54.840 0.036 0.000 0.748 58 L CB -0.504 41.609 42.059 0.089 0.000 0.891 58 L HN 0.169 nan 8.230 nan 0.000 0.431 59 L N -1.272 120.005 121.223 0.089 0.000 2.046 59 L HA -0.244 4.091 4.340 -0.008 0.000 0.208 59 L C 2.471 179.365 176.870 0.040 0.000 1.077 59 L CA 1.351 56.236 54.840 0.075 0.000 0.747 59 L CB -0.567 41.531 42.059 0.064 0.000 0.896 59 L HN 0.305 nan 8.230 nan 0.000 0.432 60 L N -0.876 120.351 121.223 0.007 0.000 2.109 60 L HA -0.170 4.165 4.340 -0.008 0.000 0.207 60 L C 2.211 179.096 176.870 0.026 0.000 1.086 60 L CA 0.753 55.584 54.840 -0.016 0.000 0.760 60 L CB -0.593 41.456 42.059 -0.017 0.000 0.910 60 L HN 0.256 nan 8.230 nan 0.000 0.437 61 D N -0.247 120.164 120.400 0.019 0.000 2.097 61 D HA -0.152 4.483 4.640 -0.008 0.000 0.195 61 D C 2.169 178.480 176.300 0.017 0.000 0.989 61 D CA 1.834 55.846 54.000 0.019 0.000 0.827 61 D CB -0.160 40.638 40.800 -0.004 0.000 0.966 61 D HN 0.233 nan 8.370 nan 0.000 0.456 62 T N -0.211 114.332 114.554 -0.018 0.000 2.812 62 T HA -0.025 4.320 4.350 -0.008 0.000 0.264 62 T C 1.986 176.757 174.700 0.119 0.000 1.042 62 T CA 1.252 63.311 62.100 -0.068 0.000 1.140 62 T CB -0.561 68.153 68.868 -0.256 0.000 0.870 62 T HN 0.227 nan 8.240 nan 0.000 0.445 63 G N 1.334 110.254 108.800 0.200 0.000 2.442 63 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.219 63 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.219 63 G C 1.679 176.629 174.900 0.083 0.000 1.141 63 G CA 1.454 46.656 45.100 0.170 0.000 0.763 63 G HN 0.453 nan 8.290 nan 0.000 0.554 64 T N 0.066 114.692 114.554 0.119 0.000 2.857 64 T HA -0.028 4.317 4.350 -0.008 0.000 0.266 64 T C 2.088 176.834 174.700 0.076 0.000 1.048 64 T CA 1.344 63.542 62.100 0.163 0.000 1.139 64 T CB -0.043 68.965 68.868 0.232 0.000 0.874 64 T HN 0.539 nan 8.240 nan 0.000 0.455 65 E N 0.801 121.020 120.200 0.031 0.000 2.106 65 E HA -0.166 4.179 4.350 -0.008 0.000 0.192 65 E C 2.015 178.462 176.600 -0.254 0.000 0.984 65 E CA 0.840 57.207 56.400 -0.054 0.000 0.806 65 E CB 0.103 29.795 29.700 -0.014 0.000 0.750 65 E HN 0.319 nan 8.360 nan 0.000 0.458 66 E N 0.250 120.357 120.200 -0.154 0.000 2.153 66 E HA -0.198 4.147 4.350 -0.008 0.000 0.194 66 E C 2.044 178.595 176.600 -0.081 0.000 0.988 66 E CA 1.103 57.411 56.400 -0.152 0.000 0.811 66 E CB -0.233 29.459 29.700 -0.013 0.000 0.746 66 E HN 0.513 nan 8.360 nan 0.000 0.466 67 M N 0.221 119.788 119.600 -0.055 0.000 2.229 67 M HA -0.070 4.405 4.480 -0.008 0.000 0.264 67 M C 2.389 178.707 176.300 0.030 0.000 1.063 67 M CA 1.455 56.733 55.300 -0.036 0.000 1.114 67 M CB -0.338 32.227 32.600 -0.059 0.000 1.387 67 M HN 0.029 nan 8.290 nan 0.000 0.420 68 A N -0.133 122.718 122.820 0.051 0.000 1.969 68 A HA -0.164 4.151 4.320 -0.008 0.000 0.218 68 A C 1.727 179.474 177.584 0.271 0.000 1.169 68 A CA 1.452 53.581 52.037 0.152 0.000 0.635 68 A CB -1.173 17.937 19.000 0.184 0.000 0.810 68 A HN 0.588 nan 8.150 nan 0.000 0.445 69 H N -1.385 117.772 119.070 0.145 0.000 2.395 69 H HA -0.049 4.502 4.556 -0.008 0.000 0.299 69 H C 2.105 177.488 175.328 0.091 0.000 1.070 69 H CA 0.796 56.932 56.048 0.147 0.000 1.356 69 H CB 0.068 29.926 29.762 0.160 0.000 1.401 69 H HN 0.300 nan 8.280 nan 0.000 0.524 70 V N 1.196 121.208 119.914 0.164 0.000 2.332 70 V HA -0.283 3.832 4.120 -0.008 0.000 0.248 70 V C 2.377 178.505 176.094 0.057 0.000 1.055 70 V CA 2.163 64.499 62.300 0.059 0.000 1.038 70 V CB -0.403 31.403 31.823 -0.028 0.000 0.651 70 V HN 0.494 nan 8.190 nan 0.000 0.450 71 E N -0.477 119.769 120.200 0.077 0.000 2.077 71 E HA -0.238 4.107 4.350 -0.008 0.000 0.193 71 E C 2.269 178.921 176.600 0.087 0.000 0.989 71 E CA 1.539 57.982 56.400 0.072 0.000 0.800 71 E CB -0.149 29.616 29.700 0.109 0.000 0.746 71 E HN 0.553 nan 8.360 nan 0.000 0.452 72 M N 0.379 120.056 119.600 0.129 0.000 2.117 72 M HA -0.176 4.299 4.480 -0.008 0.000 0.262 72 M C 2.183 178.546 176.300 0.105 0.000 1.065 72 M CA 1.111 56.487 55.300 0.126 0.000 1.114 72 M CB -0.132 32.566 32.600 0.163 0.000 1.361 72 M HN 0.227 nan 8.290 nan 0.000 0.408 73 I N -0.409 120.221 120.570 0.100 0.000 2.252 73 I HA -0.202 3.963 4.170 -0.008 0.000 0.245 73 I C 2.393 178.539 176.117 0.048 0.000 1.102 73 I CA 1.394 62.740 61.300 0.077 0.000 1.385 73 I CB -1.397 36.649 38.000 0.076 0.000 1.064 73 I HN 0.238 nan 8.210 nan 0.000 0.414 74 S N 0.622 116.338 115.700 0.028 0.000 2.370 74 S HA -0.160 4.305 4.470 -0.008 0.000 0.226 74 S C 2.050 176.637 174.600 -0.021 0.000 1.033 74 S CA 1.925 60.120 58.200 -0.008 0.000 1.011 74 S CB -0.410 62.775 63.200 -0.025 0.000 0.852 74 S HN 0.492 nan 8.310 nan 0.000 0.457 75 T N 2.172 116.726 114.554 -0.000 0.000 2.737 75 T HA -0.072 4.273 4.350 -0.008 0.000 0.265 75 T C 1.866 176.586 174.700 0.034 0.000 1.038 75 T CA 1.577 63.660 62.100 -0.028 0.000 1.144 75 T CB -0.350 68.531 68.868 0.022 0.000 0.866 75 T HN 0.329 nan 8.240 nan 0.000 0.434 76 M N 1.077 120.748 119.600 0.119 0.000 2.108 76 M HA 0.017 4.492 4.480 -0.008 0.000 0.261 76 M C 1.858 178.221 176.300 0.104 0.000 1.066 76 M CA 1.517 56.919 55.300 0.170 0.000 1.107 76 M CB -0.675 31.997 32.600 0.119 0.000 1.356 76 M HN 0.225 nan 8.290 nan 0.000 0.406 77 I N -0.367 120.223 120.570 0.033 0.000 2.252 77 I HA -0.171 3.994 4.170 -0.008 0.000 0.245 77 I C 2.416 178.492 176.117 -0.067 0.000 1.102 77 I CA 1.269 62.554 61.300 -0.025 0.000 1.385 77 I CB -1.165 36.808 38.000 -0.045 0.000 1.064 77 I HN 0.521 nan 8.210 nan 0.000 0.414 78 G N 0.073 108.822 108.800 -0.084 0.000 2.446 78 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.217 78 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.217 78 G C 1.469 176.321 174.900 -0.080 0.000 1.168 78 G CA 0.699 45.722 45.100 -0.128 0.000 0.771 78 G HN 0.257 nan 8.290 nan 0.000 0.551 79 Y N 0.535 120.814 120.300 -0.035 0.000 2.224 79 Y HA 0.053 4.598 4.550 -0.008 0.000 0.289 79 Y C 2.751 178.634 175.900 -0.028 0.000 1.146 79 Y CA 0.689 58.773 58.100 -0.026 0.000 1.182 79 Y CB -0.334 38.114 38.460 -0.020 0.000 0.983 79 Y HN 0.074 nan 8.280 nan 0.000 0.524 80 L N -0.765 120.534 121.223 0.126 0.000 2.275 80 L HA -0.173 4.162 4.340 -0.008 0.000 0.215 80 L C 1.574 178.456 176.870 0.019 0.000 1.119 80 L CA 0.854 55.728 54.840 0.056 0.000 0.790 80 L CB -0.350 41.728 42.059 0.031 0.000 0.919 80 L HN 0.260 nan 8.230 nan 0.000 0.443 81 L N -0.958 120.257 121.223 -0.013 0.000 2.592 81 L HA 0.076 4.411 4.340 -0.008 0.000 0.227 81 L C 0.673 177.552 176.870 0.016 0.000 1.127 81 L CA -0.176 54.644 54.840 -0.033 0.000 0.884 81 L CB -0.101 41.883 42.059 -0.124 0.000 1.065 81 L HN 0.162 nan 8.230 nan 0.000 0.457 82 E N 1.142 121.366 120.200 0.040 0.000 2.452 82 E HA -0.104 4.241 4.350 -0.008 0.000 0.261 82 E C -0.071 176.568 176.600 0.065 0.000 0.987 82 E CA 0.091 56.524 56.400 0.056 0.000 0.926 82 E CB 0.286 30.035 29.700 0.082 0.000 0.934 82 E HN 0.142 nan 8.360 nan 0.000 0.452 83 D N -0.104 120.343 120.400 0.079 0.000 2.983 83 D HA -0.222 4.413 4.640 -0.008 0.000 0.225 83 D C -0.237 176.126 176.300 0.104 0.000 1.174 83 D CA 1.179 55.233 54.000 0.090 0.000 0.831 83 D CB -1.347 39.489 40.800 0.059 0.000 1.104 83 D HN 0.523 nan 8.370 nan 0.000 0.421 84 A N 0.747 123.644 122.820 0.129 0.000 2.462 84 A HA 0.431 4.746 4.320 -0.008 0.000 0.243 84 A C -1.721 175.986 177.584 0.205 0.000 1.076 84 A CA -0.640 51.481 52.037 0.140 0.000 0.773 84 A CB 0.312 19.391 19.000 0.132 0.000 1.010 84 A HN -0.012 nan 8.150 nan 0.000 0.493 85 P HA 0.333 nan 4.420 nan 0.000 0.275 85 P C -0.445 176.953 177.300 0.164 0.000 1.227 85 P CA 0.126 63.253 63.100 0.045 0.000 0.781 85 P CB 0.500 32.203 31.700 0.005 0.000 0.906 86 F N -0.456 119.510 119.950 0.026 0.000 3.021 86 F HA 0.584 5.106 4.527 -0.008 0.000 0.376 86 F C 0.204 176.017 175.800 0.021 0.000 1.075 86 F CA -0.319 57.697 58.000 0.028 0.000 1.073 86 F CB 0.148 39.167 39.000 0.033 0.000 1.243 86 F HN 0.439 nan 8.300 nan 0.000 0.540 87 G N 0.191 108.785 108.800 -0.344 0.000 2.687 87 G HA2 0.494 4.449 3.960 -0.008 0.000 0.291 87 G HA3 0.494 4.449 3.960 -0.008 0.000 0.291 87 G C -2.556 172.244 174.900 -0.166 0.000 1.420 87 G CA -1.448 43.542 45.100 -0.184 0.000 0.796 87 G HN -0.311 nan 8.290 nan 0.000 0.485 88 P HA -0.072 nan 4.420 nan 0.000 0.216 88 P C 1.550 178.794 177.300 -0.092 0.000 1.150 88 P CA 1.135 64.193 63.100 -0.071 0.000 0.843 88 P CB 0.310 31.985 31.700 -0.041 0.000 0.787 89 E N -0.117 120.009 120.200 -0.123 0.000 2.118 89 E HA -0.190 4.155 4.350 -0.008 0.000 0.195 89 E C 1.541 178.065 176.600 -0.127 0.000 0.992 89 E CA 1.106 57.437 56.400 -0.115 0.000 0.804 89 E CB -0.872 28.753 29.700 -0.125 0.000 0.741 89 E HN 0.430 nan 8.360 nan 0.000 0.458 90 D N 0.930 121.217 120.400 -0.187 0.000 2.117 90 D HA -0.110 4.525 4.640 -0.008 0.000 0.197 90 D C 2.210 178.456 176.300 -0.091 0.000 0.987 90 D CA 0.761 54.667 54.000 -0.156 0.000 0.829 90 D CB -0.150 40.524 40.800 -0.210 0.000 0.961 90 D HN 0.202 nan 8.370 nan 0.000 0.460 91 L N 0.481 121.655 121.223 -0.081 0.000 2.291 91 L HA -0.064 4.271 4.340 -0.008 0.000 0.214 91 L C 2.434 179.280 176.870 -0.039 0.000 1.120 91 L CA 0.617 55.427 54.840 -0.049 0.000 0.799 91 L CB -0.175 41.861 42.059 -0.039 0.000 0.925 91 L HN -0.046 nan 8.230 nan 0.000 0.446 92 K N 0.617 120.990 120.400 -0.046 0.000 2.167 92 K HA -0.150 4.165 4.320 -0.008 0.000 0.203 92 K C 2.318 178.900 176.600 -0.031 0.000 1.052 92 K CA 0.744 57.010 56.287 -0.034 0.000 0.956 92 K CB 0.122 32.601 32.500 -0.035 0.000 0.735 92 K HN 0.078 nan 8.250 nan 0.000 0.451 93 R N -0.092 120.386 120.500 -0.038 0.000 2.073 93 R HA -0.082 4.253 4.340 -0.008 0.000 0.229 93 R C -0.334 175.951 176.300 -0.024 0.000 1.120 93 R CA 1.624 57.705 56.100 -0.031 0.000 0.967 93 R CB 0.251 30.528 30.300 -0.038 0.000 0.862 93 R HN 0.074 nan 8.270 nan 0.000 0.436 94 D N -1.315 119.069 120.400 -0.027 0.000 2.323 94 D HA 0.195 4.830 4.640 -0.008 0.000 0.242 94 D C -2.284 174.005 176.300 -0.018 0.000 1.347 94 D CA -2.022 51.966 54.000 -0.019 0.000 0.988 94 D CB 1.931 42.722 40.800 -0.016 0.000 1.314 94 D HN -0.110 nan 8.370 nan 0.000 0.564 95 P HA -0.085 nan 4.420 nan 0.000 0.225 95 P C 1.236 178.532 177.300 -0.007 0.000 1.148 95 P CA 0.759 63.851 63.100 -0.012 0.000 0.779 95 P CB 0.222 31.917 31.700 -0.009 0.000 0.780 96 S N -1.042 114.655 115.700 -0.005 0.000 2.515 96 S HA -0.031 4.434 4.470 -0.008 0.000 0.231 96 S C 1.637 176.237 174.600 0.001 0.000 0.987 96 S CA 0.563 58.763 58.200 -0.002 0.000 0.936 96 S CB -1.424 61.775 63.200 -0.001 0.000 0.766 96 S HN 0.130 nan 8.310 nan 0.000 0.528 97 L N 0.843 122.065 121.223 -0.002 0.000 2.622 97 L HA 0.132 4.467 4.340 -0.008 0.000 0.233 97 L C 2.823 179.697 176.870 0.007 0.000 1.156 97 L CA 0.510 55.352 54.840 0.002 0.000 0.866 97 L CB -0.713 41.343 42.059 -0.004 0.000 0.980 97 L HN 0.445 nan 8.230 nan 0.000 0.448 98 A N 0.652 123.475 122.820 0.004 0.000 1.908 98 A HA -0.248 4.067 4.320 -0.008 0.000 0.218 98 A C 2.518 180.111 177.584 0.015 0.000 1.181 98 A CA 2.405 54.447 52.037 0.008 0.000 0.627 98 A CB -0.858 18.145 19.000 0.005 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.445 99 T N -3.655 110.908 114.554 0.014 0.000 2.904 99 T HA -0.102 4.243 4.350 -0.008 0.000 0.267 99 T C 1.787 176.502 174.700 0.024 0.000 1.059 99 T CA 2.028 64.138 62.100 0.018 0.000 1.137 99 T CB -0.882 67.995 68.868 0.015 0.000 0.879 99 T HN 0.310 nan 8.240 nan 0.000 0.467 100 T N 1.728 116.297 114.554 0.025 0.000 2.708 100 T HA 0.035 4.380 4.350 -0.008 0.000 0.266 100 T C 1.863 176.591 174.700 0.046 0.000 1.037 100 T CA 1.560 63.680 62.100 0.035 0.000 1.146 100 T CB -0.444 68.444 68.868 0.034 0.000 0.865 100 T HN 0.338 nan 8.240 nan 0.000 0.435 101 M N 0.770 120.396 119.600 0.043 0.000 2.159 101 M HA -0.087 4.388 4.480 -0.008 0.000 0.263 101 M C 2.418 178.749 176.300 0.052 0.000 1.063 101 M CA 1.523 56.856 55.300 0.055 0.000 1.110 101 M CB -0.255 32.372 32.600 0.045 0.000 1.374 101 M HN 0.319 nan 8.290 nan 0.000 0.411 102 A N -0.516 122.327 122.820 0.039 0.000 2.019 102 A HA -0.036 4.279 4.320 -0.008 0.000 0.219 102 A C 2.067 179.674 177.584 0.037 0.000 1.164 102 A CA 1.685 53.743 52.037 0.034 0.000 0.644 102 A CB -1.127 17.888 19.000 0.026 0.000 0.805 102 A HN 0.624 nan 8.150 nan 0.000 0.449 103 G N -1.660 107.165 108.800 0.042 0.000 3.088 103 G HA2 0.348 4.303 3.960 -0.008 0.000 0.217 103 G HA3 0.348 4.303 3.960 -0.008 0.000 0.217 103 G C 0.618 175.552 174.900 0.056 0.000 1.159 103 G CA -0.298 44.828 45.100 0.043 0.000 0.760 103 G HN 0.422 nan 8.290 nan 0.000 0.550 104 M N 0.637 120.279 119.600 0.069 0.000 2.227 104 M HA 0.212 4.687 4.480 -0.008 0.000 0.316 104 M C -0.298 176.043 176.300 0.069 0.000 1.144 104 M CA -0.558 54.801 55.300 0.097 0.000 1.121 104 M CB 0.916 33.591 32.600 0.126 0.000 1.440 104 M HN -0.098 nan 8.290 nan 0.000 0.473 105 D N 2.039 122.473 120.400 0.057 0.000 2.325 105 D HA 0.159 4.794 4.640 -0.008 0.000 0.251 105 D C -1.846 174.447 176.300 -0.011 0.000 1.196 105 D CA -1.919 52.048 54.000 -0.055 0.000 0.866 105 D CB 1.133 41.751 40.800 -0.303 0.000 1.101 105 D HN 0.180 nan 8.370 nan 0.000 0.476 106 P HA -0.105 nan 4.420 nan 0.000 0.219 106 P C 0.724 178.040 177.300 0.027 0.000 1.146 106 P CA 0.956 64.077 63.100 0.036 0.000 0.808 106 P CB 0.327 32.042 31.700 0.025 0.000 0.779 107 E N -1.541 118.657 120.200 -0.005 0.000 2.274 107 E HA -0.166 4.179 4.350 -0.008 0.000 0.194 107 E C 1.812 178.483 176.600 0.119 0.000 0.996 107 E CA 0.407 56.816 56.400 0.015 0.000 0.840 107 E CB -0.528 29.183 29.700 0.017 0.000 0.772 107 E HN 0.521 nan 8.360 nan 0.000 0.491 108 H N 0.179 119.318 119.070 0.115 0.000 2.319 108 H HA -0.143 4.408 4.556 -0.009 0.000 0.297 108 H C 2.642 177.996 175.328 0.043 0.000 1.097 108 H CA 1.723 57.839 56.048 0.113 0.000 1.285 108 H CB 0.208 30.009 29.762 0.065 0.000 1.368 108 H HN 0.153 nan 8.280 nan 0.000 0.495 109 S N 0.204 115.972 115.700 0.112 0.000 2.356 109 S HA -0.097 4.368 4.470 -0.008 0.000 0.219 109 S C 2.125 176.650 174.600 -0.124 0.000 1.036 109 S CA 0.707 58.857 58.200 -0.083 0.000 0.965 109 S CB -0.522 62.595 63.200 -0.137 0.000 0.864 109 S HN 0.243 nan 8.310 nan 0.000 0.471 110 L N 1.775 122.958 121.223 -0.066 0.000 2.046 110 L HA 0.104 4.439 4.340 -0.008 0.000 0.208 110 L C 2.333 179.132 176.870 -0.119 0.000 1.077 110 L CA 1.600 56.392 54.840 -0.080 0.000 0.747 110 L CB -0.553 41.483 42.059 -0.038 0.000 0.896 110 L HN 0.289 nan 8.230 nan 0.000 0.432 111 V N -1.534 118.282 119.914 -0.164 0.000 2.575 111 V HA -0.116 3.999 4.120 -0.008 0.000 0.242 111 V C 1.711 177.549 176.094 -0.427 0.000 1.045 111 V CA 1.428 63.523 62.300 -0.342 0.000 1.065 111 V CB -0.579 30.930 31.823 -0.524 0.000 0.717 111 V HN 0.528 nan 8.190 nan 0.000 0.467 112 H N -0.068 118.997 119.070 -0.008 0.000 2.586 112 H HA 0.434 4.985 4.556 -0.009 0.000 0.273 112 H C 1.611 176.918 175.328 -0.036 0.000 0.997 112 H CA 0.506 56.552 56.048 -0.003 0.000 1.177 112 H CB 0.363 30.153 29.762 0.047 0.000 1.471 112 H HN 0.450 nan 8.280 nan 0.000 0.538 113 G N 1.501 110.293 108.800 -0.013 0.000 2.273 113 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.280 113 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.280 113 G C 0.283 175.142 174.900 -0.067 0.000 1.047 113 G CA 0.355 45.407 45.100 -0.079 0.000 0.869 113 G HN 0.521 nan 8.290 nan 0.000 0.502 114 L N -2.357 118.843 121.223 -0.039 0.000 3.533 114 L HA -0.186 4.149 4.340 -0.008 0.000 0.477 114 L C 0.198 177.034 176.870 -0.058 0.000 1.306 114 L CA 0.839 55.652 54.840 -0.045 0.000 0.850 114 L CB -1.670 40.353 42.059 -0.060 0.000 1.654 114 L HN 0.612 nan 8.230 nan 0.000 0.863 115 N N -0.458 118.232 118.700 -0.015 0.000 2.571 115 N HA 0.756 5.491 4.740 -0.008 0.000 0.273 115 N C -0.073 175.399 175.510 -0.064 0.000 1.340 115 N CA 0.011 53.031 53.050 -0.050 0.000 0.789 115 N CB 1.614 40.096 38.487 -0.009 0.000 1.514 115 N HN 0.196 nan 8.380 nan 0.000 0.499 116 A N 0.395 123.150 122.820 -0.108 0.000 2.425 116 A HA 0.447 4.762 4.320 -0.008 0.000 0.242 116 A C 0.672 178.095 177.584 -0.269 0.000 1.077 116 A CA -0.053 51.923 52.037 -0.102 0.000 0.781 116 A CB -0.027 18.927 19.000 -0.076 0.000 1.020 116 A HN 0.665 nan 8.150 nan 0.000 0.494 117 S N 0.227 115.770 115.700 -0.262 0.000 2.767 117 S HA 0.639 5.104 4.470 -0.008 0.000 0.300 117 S C 0.003 174.509 174.600 -0.156 0.000 1.123 117 S CA -0.669 57.243 58.200 -0.480 0.000 0.992 117 S CB 0.920 63.917 63.200 -0.338 0.000 1.138 117 S HN 0.575 nan 8.310 nan 0.000 0.550 118 L N 1.275 122.453 121.223 -0.075 0.000 2.984 118 L HA 0.404 4.739 4.340 -0.008 0.000 0.246 118 L C -0.369 176.561 176.870 0.099 0.000 1.268 118 L CA -0.303 54.541 54.840 0.007 0.000 1.054 118 L CB -0.533 41.530 42.059 0.007 0.000 1.393 118 L HN 0.540 nan 8.230 nan 0.000 0.532 119 N N 0.157 118.902 118.700 0.074 0.000 2.483 119 N HA 0.249 4.984 4.740 -0.008 0.000 0.285 119 N C -0.272 175.302 175.510 0.108 0.000 1.210 119 N CA -0.560 52.554 53.050 0.107 0.000 0.931 119 N CB 0.943 39.468 38.487 0.065 0.000 1.220 119 N HN 0.083 nan 8.380 nan 0.000 0.542 120 N N -0.233 118.537 118.700 0.116 0.000 2.366 120 N HA 0.276 5.011 4.740 -0.008 0.000 0.277 120 N C -2.179 173.365 175.510 0.058 0.000 1.275 120 N CA -1.167 51.941 53.050 0.097 0.000 0.964 120 N CB -0.528 38.019 38.487 0.101 0.000 1.167 120 N HN 0.148 nan 8.380 nan 0.000 0.568 121 P HA -0.007 nan 4.420 nan 0.000 0.225 121 P C 0.089 177.398 177.300 0.014 0.000 1.148 121 P CA 1.120 64.242 63.100 0.037 0.000 0.779 121 P CB 0.090 31.820 31.700 0.049 0.000 0.780 122 N N -1.362 117.352 118.700 0.024 0.000 2.270 122 N HA 0.112 4.847 4.740 -0.008 0.000 0.198 122 N C 1.229 176.746 175.510 0.011 0.000 1.117 122 N CA 0.846 53.906 53.050 0.017 0.000 0.845 122 N CB -0.109 38.393 38.487 0.025 0.000 0.980 122 N HN 0.085 nan 8.380 nan 0.000 0.486 123 G N 0.091 108.897 108.800 0.010 0.000 2.143 123 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.249 123 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.249 123 G C 0.213 175.134 174.900 0.034 0.000 0.981 123 G CA 0.228 45.336 45.100 0.013 0.000 0.665 123 G HN 0.573 nan 8.290 nan 0.000 0.528 124 A N 0.176 123.024 122.820 0.046 0.000 2.354 124 A HA 0.832 5.147 4.320 -0.008 0.000 0.281 124 A C 0.965 178.597 177.584 0.081 0.000 1.174 124 A CA 0.879 52.947 52.037 0.051 0.000 0.828 124 A CB 0.465 19.499 19.000 0.057 0.000 1.099 124 A HN 2.089 nan 8.150 nan 0.000 0.516 125 A N 2.606 125.462 122.820 0.060 0.000 2.511 125 A HA 0.352 4.667 4.320 -0.008 0.000 0.242 125 A C 0.062 177.723 177.584 0.128 0.000 1.069 125 A CA -0.251 51.844 52.037 0.097 0.000 0.763 125 A CB -0.126 18.908 19.000 0.057 0.000 1.001 125 A HN 1.099 nan 8.150 nan 0.000 0.498 126 W N 3.134 124.465 121.300 0.051 0.000 2.193 126 W HA 0.361 5.014 4.660 -0.011 0.000 0.338 126 W C 0.282 176.741 176.519 -0.100 0.000 1.310 126 W CA 1.157 58.559 57.345 0.095 0.000 1.243 126 W CB 0.367 29.893 29.460 0.110 0.000 1.165 126 W HN 0.906 nan 8.180 nan 0.000 0.566 127 N N 2.753 120.750 118.700 -1.171 0.000 2.610 127 N HA 0.577 5.312 4.740 -0.008 0.000 0.264 127 N C -0.259 174.318 175.510 -1.555 0.000 1.348 127 N CA -0.366 52.074 53.050 -1.016 0.000 0.819 127 N CB 1.266 39.341 38.487 -0.687 0.000 1.521 127 N HN 0.375 nan 8.380 nan 0.000 0.497 128 A N -0.221 122.107 122.820 -0.821 0.000 2.216 128 A HA 0.158 4.473 4.320 -0.008 0.000 0.214 128 A C 1.800 179.096 177.584 -0.480 0.000 1.160 128 A CA 1.143 52.848 52.037 -0.554 0.000 0.725 128 A CB -1.399 17.503 19.000 -0.164 0.000 0.784 128 A HN 0.832 nan 8.150 nan 0.000 0.472 129 G N -1.669 106.778 108.800 -0.589 0.000 2.535 129 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.218 129 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.218 129 G C 1.124 175.823 174.900 -0.334 0.000 1.122 129 G CA 0.776 45.620 45.100 -0.425 0.000 0.769 129 G HN 0.550 nan 8.290 nan 0.000 0.549 130 Y N 0.002 120.018 120.300 -0.474 0.000 2.544 130 Y HA 0.244 4.790 4.550 -0.007 0.000 0.286 130 Y C 1.303 177.067 175.900 -0.226 0.000 1.141 130 Y CA -1.106 56.740 58.100 -0.423 0.000 1.299 130 Y CB -0.279 37.843 38.460 -0.564 0.000 1.030 130 Y HN -0.087 nan 8.280 nan 0.000 0.543 131 V N 0.298 120.171 119.914 -0.069 0.000 2.539 131 V HA 0.368 4.483 4.120 -0.008 0.000 0.292 131 V C 0.174 176.134 176.094 -0.223 0.000 1.045 131 V CA -0.515 61.764 62.300 -0.035 0.000 0.945 131 V CB 1.722 33.575 31.823 0.050 0.000 0.993 131 V HN -0.002 nan 8.190 nan 0.000 0.464 132 T N 3.007 117.279 114.554 -0.470 0.000 2.848 132 T HA 0.526 4.871 4.350 -0.008 0.000 0.285 132 T C -0.610 173.861 174.700 -0.382 0.000 0.995 132 T CA -0.408 61.333 62.100 -0.597 0.000 0.970 132 T CB 1.403 69.487 68.868 -1.307 0.000 0.976 132 T HN 0.658 nan 8.240 nan 0.000 0.441 133 S N 1.366 116.935 115.700 -0.218 0.000 2.609 133 S HA 0.370 4.835 4.470 -0.008 0.000 0.250 133 S C 0.743 175.289 174.600 -0.091 0.000 1.112 133 S CA -0.444 57.689 58.200 -0.112 0.000 1.102 133 S CB 0.408 63.586 63.200 -0.037 0.000 1.124 133 S HN 0.718 nan 8.310 nan 0.000 0.460 134 S N 2.737 118.382 115.700 -0.092 0.000 2.511 134 S HA 0.453 4.918 4.470 -0.008 0.000 0.214 134 S C 1.544 176.113 174.600 -0.052 0.000 0.997 134 S CA 0.712 58.867 58.200 -0.075 0.000 0.908 134 S CB 0.273 63.423 63.200 -0.083 0.000 0.803 134 S HN 1.990 nan 8.310 nan 0.000 0.504 135 G N 1.640 110.414 108.800 -0.043 0.000 2.213 135 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.236 135 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.236 135 G C -0.106 174.758 174.900 -0.060 0.000 0.991 135 G CA 0.060 45.139 45.100 -0.034 0.000 0.629 135 G HN 0.668 nan 8.290 nan 0.000 0.517 136 N N 0.772 119.426 118.700 -0.077 0.000 2.476 136 N HA 0.482 5.217 4.740 -0.008 0.000 0.257 136 N C 1.348 176.794 175.510 -0.106 0.000 0.970 136 N CA -0.561 52.420 53.050 -0.115 0.000 0.938 136 N CB 1.062 39.479 38.487 -0.116 0.000 1.144 136 N HN 0.166 nan 8.380 nan 0.000 0.500 137 L N 2.787 123.935 121.223 -0.124 0.000 2.478 137 L HA -0.001 4.334 4.340 -0.008 0.000 0.223 137 L C 1.843 178.645 176.870 -0.113 0.000 1.140 137 L CA 0.298 55.075 54.840 -0.106 0.000 0.842 137 L CB 0.129 42.127 42.059 -0.102 0.000 0.953 137 L HN 0.365 nan 8.230 nan 0.000 0.452 138 V N 0.212 120.052 119.914 -0.123 0.000 2.307 138 V HA -0.237 3.878 4.120 -0.008 0.000 0.245 138 V C 2.768 178.838 176.094 -0.040 0.000 1.045 138 V CA 1.822 64.078 62.300 -0.073 0.000 1.024 138 V CB -0.803 30.987 31.823 -0.054 0.000 0.651 138 V HN 0.471 nan 8.190 nan 0.000 0.449 139 A N 0.145 122.940 122.820 -0.042 0.000 1.873 139 A HA -0.223 4.092 4.320 -0.008 0.000 0.215 139 A C 1.940 179.540 177.584 0.027 0.000 1.186 139 A CA 2.026 54.059 52.037 -0.006 0.000 0.616 139 A CB -0.627 18.361 19.000 -0.020 0.000 0.823 139 A HN 0.526 nan 8.150 nan 0.000 0.442 140 D N -0.806 119.593 120.400 -0.002 0.000 2.224 140 D HA -0.063 4.572 4.640 -0.008 0.000 0.205 140 D C 1.876 178.195 176.300 0.031 0.000 0.965 140 D CA 0.717 54.738 54.000 0.035 0.000 0.852 140 D CB -0.217 40.570 40.800 -0.021 0.000 0.947 140 D HN 0.231 nan 8.370 nan 0.000 0.494 141 M N 0.080 119.654 119.600 -0.044 0.000 2.175 141 M HA -0.016 4.459 4.480 -0.008 0.000 0.264 141 M C 1.997 178.268 176.300 -0.047 0.000 1.063 141 M CA 1.020 56.258 55.300 -0.102 0.000 1.119 141 M CB -0.528 32.026 32.600 -0.076 0.000 1.377 141 M HN -0.000 nan 8.290 nan 0.000 0.415 142 R N -0.931 119.577 120.500 0.014 0.000 2.081 142 R HA -0.174 4.161 4.340 -0.008 0.000 0.235 142 R C 2.125 178.456 176.300 0.052 0.000 1.131 142 R CA 1.552 57.672 56.100 0.033 0.000 0.960 142 R CB -0.645 29.683 30.300 0.047 0.000 0.856 142 R HN 0.259 nan 8.270 nan 0.000 0.436 143 F N 2.475 122.412 119.950 -0.021 0.000 2.095 143 F HA -0.240 4.283 4.527 -0.006 0.000 0.298 143 F C 1.767 177.583 175.800 0.027 0.000 1.104 143 F CA 1.611 59.631 58.000 0.034 0.000 1.232 143 F CB -0.207 38.827 39.000 0.058 0.000 0.987 143 F HN -0.038 nan 8.300 nan 0.000 0.475 144 N N 0.455 119.127 118.700 -0.047 0.000 2.166 144 N HA -0.153 4.582 4.740 -0.008 0.000 0.186 144 N C 2.075 177.477 175.510 -0.179 0.000 1.019 144 N CA 1.625 54.506 53.050 -0.281 0.000 0.856 144 N CB -0.826 37.011 38.487 -1.084 0.000 0.993 144 N HN 0.271 nan 8.380 nan 0.000 0.426 145 V N 0.764 120.623 119.914 -0.093 0.000 2.343 145 V HA -0.167 3.948 4.120 -0.008 0.000 0.247 145 V C 2.404 178.440 176.094 -0.097 0.000 1.051 145 V CA 1.155 63.466 62.300 0.018 0.000 1.036 145 V CB -0.484 31.356 31.823 0.027 0.000 0.654 145 V HN 0.073 nan 8.190 nan 0.000 0.451 146 V N -0.249 119.535 119.914 -0.215 0.000 2.343 146 V HA -0.219 3.896 4.120 -0.008 0.000 0.247 146 V C 2.698 178.452 176.094 -0.566 0.000 1.051 146 V CA 1.898 63.968 62.300 -0.383 0.000 1.036 146 V CB -0.802 30.774 31.823 -0.411 0.000 0.654 146 V HN 0.422 nan 8.190 nan 0.000 0.451 147 R N 0.349 120.556 120.500 -0.488 0.000 2.083 147 R HA -0.154 4.181 4.340 -0.008 0.000 0.237 147 R C 2.200 178.459 176.300 -0.069 0.000 1.137 147 R CA 1.739 57.695 56.100 -0.241 0.000 0.951 147 R CB -0.507 29.743 30.300 -0.083 0.000 0.851 147 R HN 0.544 nan 8.270 nan 0.000 0.434 148 E N -0.099 120.123 120.200 0.036 0.000 2.208 148 E HA -0.048 4.297 4.350 -0.008 0.000 0.193 148 E C 1.986 178.567 176.600 -0.031 0.000 0.988 148 E CA 0.856 57.317 56.400 0.101 0.000 0.828 148 E CB -0.012 29.818 29.700 0.217 0.000 0.763 148 E HN 0.253 nan 8.360 nan 0.000 0.478 149 S N 1.257 116.879 115.700 -0.130 0.000 2.357 149 S HA -0.096 4.369 4.470 -0.008 0.000 0.221 149 S C 1.761 176.227 174.600 -0.224 0.000 1.031 149 S CA 0.769 58.870 58.200 -0.164 0.000 0.982 149 S CB -0.023 63.065 63.200 -0.186 0.000 0.853 149 S HN 0.227 nan 8.310 nan 0.000 0.458 150 E N 1.741 121.701 120.200 -0.401 0.000 2.072 150 E HA -0.043 4.302 4.350 -0.008 0.000 0.191 150 E C 2.361 178.849 176.600 -0.187 0.000 0.985 150 E CA 1.049 57.179 56.400 -0.450 0.000 0.801 150 E CB -0.474 28.560 29.700 -1.111 0.000 0.750 150 E HN 0.478 nan 8.360 nan 0.000 0.452 151 A N 1.551 124.314 122.820 -0.095 0.000 1.877 151 A HA -0.197 4.118 4.320 -0.008 0.000 0.216 151 A C 2.235 179.822 177.584 0.005 0.000 1.186 151 A CA 1.718 53.773 52.037 0.031 0.000 0.620 151 A CB -0.507 18.554 19.000 0.101 0.000 0.822 151 A HN 0.108 nan 8.150 nan 0.000 0.443 152 R N -0.964 119.519 120.500 -0.027 0.000 2.115 152 R HA -0.086 4.249 4.340 -0.008 0.000 0.230 152 R C 2.033 178.309 176.300 -0.040 0.000 1.111 152 R CA 1.339 57.417 56.100 -0.036 0.000 0.976 152 R CB -0.347 29.920 30.300 -0.054 0.000 0.870 152 R HN 0.472 nan 8.270 nan 0.000 0.445 153 L N 1.142 122.332 121.223 -0.055 0.000 2.046 153 L HA -0.190 4.145 4.340 -0.008 0.000 0.208 153 L C 1.928 178.790 176.870 -0.013 0.000 1.077 153 L CA 1.803 56.616 54.840 -0.046 0.000 0.747 153 L CB -0.353 41.663 42.059 -0.071 0.000 0.896 153 L HN 0.209 nan 8.230 nan 0.000 0.432 154 Q N -1.199 118.601 119.800 -0.000 0.000 2.079 154 Q HA -0.156 4.179 4.340 -0.008 0.000 0.200 154 Q C 2.209 178.236 176.000 0.045 0.000 0.974 154 Q CA 1.758 57.580 55.803 0.032 0.000 0.840 154 Q CB -0.272 28.499 28.738 0.055 0.000 0.898 154 Q HN 0.466 nan 8.270 nan 0.000 0.430 155 V N 0.610 120.547 119.914 0.038 0.000 2.407 155 V HA -0.255 3.860 4.120 -0.008 0.000 0.248 155 V C 2.151 178.285 176.094 0.066 0.000 1.055 155 V CA 1.932 64.262 62.300 0.051 0.000 1.049 155 V CB -0.447 31.392 31.823 0.027 0.000 0.662 155 V HN 0.300 nan 8.190 nan 0.000 0.455 156 S N -0.513 115.205 115.700 0.030 0.000 2.382 156 S HA -0.176 4.289 4.470 -0.008 0.000 0.228 156 S C 2.089 176.742 174.600 0.088 0.000 1.027 156 S CA 1.369 59.586 58.200 0.028 0.000 0.991 156 S CB -0.278 62.907 63.200 -0.025 0.000 0.823 156 S HN 0.543 nan 8.310 nan 0.000 0.469 157 R N 0.799 121.338 120.500 0.065 0.000 2.075 157 R HA 0.059 4.394 4.340 -0.008 0.000 0.232 157 R C 2.205 178.559 176.300 0.089 0.000 1.126 157 R CA 1.025 57.167 56.100 0.070 0.000 0.963 157 R CB -0.542 29.787 30.300 0.047 0.000 0.858 157 R HN 0.330 nan 8.270 nan 0.000 0.435 158 L N -0.546 120.731 121.223 0.090 0.000 2.079 158 L HA -0.247 4.088 4.340 -0.008 0.000 0.210 158 L C 2.300 179.222 176.870 0.086 0.000 1.081 158 L CA 1.272 56.160 54.840 0.080 0.000 0.752 158 L CB -0.508 41.598 42.059 0.079 0.000 0.896 158 L HN 0.217 nan 8.230 nan 0.000 0.433 159 Y N 0.282 120.589 120.300 0.012 0.000 2.193 159 Y HA -0.290 4.255 4.550 -0.009 0.000 0.285 159 Y C 2.487 178.393 175.900 0.010 0.000 1.166 159 Y CA 1.835 59.941 58.100 0.010 0.000 1.181 159 Y CB -0.015 38.446 38.460 0.003 0.000 0.976 159 Y HN 0.052 nan 8.280 nan 0.000 0.520 160 S N -0.237 115.532 115.700 0.114 0.000 2.631 160 S HA 0.091 4.556 4.470 -0.008 0.000 0.217 160 S C 1.134 175.733 174.600 -0.003 0.000 0.958 160 S CA 0.328 58.558 58.200 0.050 0.000 0.920 160 S CB -0.204 63.053 63.200 0.094 0.000 0.776 160 S HN 0.459 nan 8.310 nan 0.000 0.517 161 M N 0.793 120.384 119.600 -0.014 0.000 2.404 161 M HA 0.198 4.673 4.480 -0.008 0.000 0.271 161 M C 0.388 176.668 176.300 -0.034 0.000 1.128 161 M CA 0.176 55.470 55.300 -0.010 0.000 0.982 161 M CB 1.015 33.624 32.600 0.014 0.000 1.445 161 M HN 0.058 nan 8.290 nan 0.000 0.495 162 T N -0.765 113.740 114.554 -0.082 0.000 2.840 162 T HA 0.283 4.628 4.350 -0.008 0.000 0.317 162 T C -0.593 174.024 174.700 -0.139 0.000 1.401 162 T CA -0.451 61.596 62.100 -0.088 0.000 1.028 162 T CB 1.758 70.578 68.868 -0.079 0.000 1.317 162 T HN 0.256 nan 8.240 nan 0.000 0.495 163 E N 0.765 120.903 120.200 -0.103 0.000 2.583 163 E HA 0.122 4.467 4.350 -0.008 0.000 0.213 163 E C -0.458 176.085 176.600 -0.094 0.000 0.989 163 E CA -0.270 56.065 56.400 -0.109 0.000 0.991 163 E CB 0.496 30.155 29.700 -0.068 0.000 1.040 163 E HN 0.527 nan 8.360 nan 0.000 0.481 164 D N 2.068 122.417 120.400 -0.085 0.000 2.371 164 D HA -0.064 4.571 4.640 -0.008 0.000 0.256 164 D C 1.050 177.308 176.300 -0.069 0.000 1.193 164 D CA 0.305 54.266 54.000 -0.064 0.000 0.881 164 D CB 0.989 41.760 40.800 -0.049 0.000 1.143 164 D HN 0.280 nan 8.370 nan 0.000 0.473 165 E N 2.446 122.616 120.200 -0.049 0.000 2.208 165 E HA -0.079 4.266 4.350 -0.008 0.000 0.193 165 E C 1.623 178.216 176.600 -0.012 0.000 0.988 165 E CA 0.639 57.022 56.400 -0.029 0.000 0.828 165 E CB -0.134 29.556 29.700 -0.016 0.000 0.763 165 E HN 0.512 nan 8.360 nan 0.000 0.478 166 G N 1.551 110.334 108.800 -0.029 0.000 2.404 166 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.215 166 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.215 166 G C 1.714 176.610 174.900 -0.006 0.000 1.174 166 G CA 0.919 45.999 45.100 -0.033 0.000 0.780 166 G HN 0.199 nan 8.290 nan 0.000 0.537 167 V N 0.687 120.594 119.914 -0.012 0.000 2.358 167 V HA -0.151 3.964 4.120 -0.008 0.000 0.246 167 V C 2.897 179.015 176.094 0.039 0.000 1.047 167 V CA 1.911 64.218 62.300 0.012 0.000 1.035 167 V CB -0.490 31.329 31.823 -0.007 0.000 0.658 167 V HN 0.291 nan 8.190 nan 0.000 0.452 168 R N -0.010 120.494 120.500 0.007 0.000 2.096 168 R HA -0.200 4.135 4.340 -0.008 0.000 0.235 168 R C 2.138 178.537 176.300 0.165 0.000 1.127 168 R CA 1.763 57.896 56.100 0.056 0.000 0.968 168 R CB -0.471 29.793 30.300 -0.060 0.000 0.861 168 R HN 0.572 nan 8.270 nan 0.000 0.440 169 D N 0.630 121.111 120.400 0.134 0.000 2.123 169 D HA -0.202 4.433 4.640 -0.008 0.000 0.196 169 D C 1.851 178.314 176.300 0.271 0.000 0.992 169 D CA 1.259 55.375 54.000 0.194 0.000 0.833 169 D CB 0.022 40.916 40.800 0.156 0.000 0.954 169 D HN 0.093 nan 8.370 nan 0.000 0.455 170 M N -0.412 119.323 119.600 0.226 0.000 2.132 170 M HA -0.119 4.356 4.480 -0.008 0.000 0.263 170 M C 2.010 178.427 176.300 0.194 0.000 1.065 170 M CA 1.171 56.622 55.300 0.252 0.000 1.122 170 M CB -0.060 32.645 32.600 0.175 0.000 1.365 170 M HN 0.101 nan 8.290 nan 0.000 0.411 171 L N -0.013 121.306 121.223 0.160 0.000 2.083 171 L HA -0.236 4.099 4.340 -0.008 0.000 0.209 171 L C 2.393 179.318 176.870 0.093 0.000 1.083 171 L CA 1.293 56.216 54.840 0.138 0.000 0.752 171 L CB -0.763 41.421 42.059 0.207 0.000 0.899 171 L HN 0.290 nan 8.230 nan 0.000 0.433 172 K N -0.509 119.962 120.400 0.120 0.000 2.097 172 K HA -0.200 4.115 4.320 -0.008 0.000 0.206 172 K C 2.091 178.661 176.600 -0.051 0.000 1.049 172 K CA 1.465 57.769 56.287 0.028 0.000 0.933 172 K CB -0.232 32.313 32.500 0.074 0.000 0.717 172 K HN 0.125 nan 8.250 nan 0.000 0.442 173 F N 1.876 121.685 119.950 -0.236 0.000 2.113 173 F HA -0.126 4.395 4.527 -0.009 0.000 0.297 173 F C 1.809 177.431 175.800 -0.296 0.000 1.103 173 F CA 1.207 58.955 58.000 -0.420 0.000 1.248 173 F CB -0.261 38.282 39.000 -0.763 0.000 0.999 173 F HN -0.133 nan 8.300 nan 0.000 0.475 174 L N -0.178 120.926 121.223 -0.198 0.000 2.042 174 L HA -0.262 4.073 4.340 -0.008 0.000 0.210 174 L C 2.531 179.230 176.870 -0.285 0.000 1.076 174 L CA 1.251 55.910 54.840 -0.301 0.000 0.749 174 L CB -0.908 41.072 42.059 -0.131 0.000 0.893 174 L HN 0.240 nan 8.230 nan 0.000 0.432 175 L N -0.364 120.740 121.223 -0.199 0.000 2.042 175 L HA -0.234 4.101 4.340 -0.008 0.000 0.210 175 L C 2.868 179.592 176.870 -0.242 0.000 1.076 175 L CA 1.318 56.049 54.840 -0.182 0.000 0.749 175 L CB -0.671 41.295 42.059 -0.155 0.000 0.893 175 L HN 0.266 nan 8.230 nan 0.000 0.432 176 A N -0.427 122.205 122.820 -0.313 0.000 1.898 176 A HA -0.146 4.169 4.320 -0.008 0.000 0.216 176 A C 2.315 179.649 177.584 -0.418 0.000 1.181 176 A CA 1.030 52.869 52.037 -0.330 0.000 0.620 176 A CB -0.327 18.472 19.000 -0.334 0.000 0.819 176 A HN 0.224 nan 8.150 nan 0.000 0.442 177 R N 0.307 120.444 120.500 -0.604 0.000 2.096 177 R HA -0.113 4.222 4.340 -0.008 0.000 0.235 177 R C 1.707 177.593 176.300 -0.690 0.000 1.127 177 R CA 1.611 57.298 56.100 -0.688 0.000 0.968 177 R CB -0.794 29.091 30.300 -0.691 0.000 0.861 177 R HN 0.750 nan 8.270 nan 0.000 0.440 178 E N -0.481 119.482 120.200 -0.395 0.000 2.208 178 E HA -0.058 4.287 4.350 -0.008 0.000 0.193 178 E C 1.640 178.148 176.600 -0.153 0.000 0.988 178 E CA 1.071 57.350 56.400 -0.200 0.000 0.828 178 E CB 0.021 29.671 29.700 -0.083 0.000 0.763 178 E HN 0.241 nan 8.360 nan 0.000 0.478 179 T N 0.946 115.385 114.554 -0.192 0.000 2.737 179 T HA -0.209 4.136 4.350 -0.008 0.000 0.265 179 T C 1.877 176.492 174.700 -0.142 0.000 1.038 179 T CA 1.590 63.605 62.100 -0.143 0.000 1.144 179 T CB -0.148 68.632 68.868 -0.147 0.000 0.866 179 T HN 0.092 nan 8.240 nan 0.000 0.434 180 Q N 0.747 120.421 119.800 -0.209 0.000 2.084 180 Q HA -0.134 4.201 4.340 -0.008 0.000 0.202 180 Q C 1.816 177.743 176.000 -0.122 0.000 0.978 180 Q CA 1.887 57.586 55.803 -0.174 0.000 0.844 180 Q CB -0.496 28.118 28.738 -0.207 0.000 0.898 180 Q HN 0.778 nan 8.270 nan 0.000 0.426 181 H N -0.595 118.348 119.070 -0.212 0.000 2.357 181 H HA -0.068 4.484 4.556 -0.008 0.000 0.301 181 H C 2.168 177.344 175.328 -0.254 0.000 1.082 181 H CA 1.047 56.887 56.048 -0.347 0.000 1.342 181 H CB 0.183 29.854 29.762 -0.152 0.000 1.389 181 H HN 0.405 nan 8.280 nan 0.000 0.511 182 Q N 0.621 120.450 119.800 0.049 0.000 2.077 182 Q HA -0.175 4.160 4.340 -0.008 0.000 0.206 182 Q C 2.454 178.465 176.000 0.019 0.000 0.989 182 Q CA 1.382 57.224 55.803 0.064 0.000 0.853 182 Q CB -0.059 28.688 28.738 0.016 0.000 0.907 182 Q HN 0.485 nan 8.270 nan 0.000 0.418 183 L N 0.605 121.805 121.223 -0.038 0.000 2.027 183 L HA -0.241 4.094 4.340 -0.008 0.000 0.206 183 L C 2.811 179.653 176.870 -0.047 0.000 1.074 183 L CA 1.531 56.349 54.840 -0.036 0.000 0.745 183 L CB -0.668 41.360 42.059 -0.051 0.000 0.898 183 L HN 0.369 nan 8.230 nan 0.000 0.433 184 Q N -0.463 119.259 119.800 -0.131 0.000 2.084 184 Q HA -0.222 4.113 4.340 -0.008 0.000 0.202 184 Q C 2.102 178.051 176.000 -0.084 0.000 0.978 184 Q CA 1.711 57.416 55.803 -0.164 0.000 0.844 184 Q CB -0.529 28.026 28.738 -0.304 0.000 0.898 184 Q HN 0.297 nan 8.270 nan 0.000 0.426 185 F N 0.860 120.796 119.950 -0.023 0.000 2.234 185 F HA 0.053 4.575 4.527 -0.008 0.000 0.299 185 F C 2.281 178.068 175.800 -0.021 0.000 1.087 185 F CA 0.731 58.706 58.000 -0.041 0.000 1.340 185 F CB -0.442 38.512 39.000 -0.077 0.000 1.031 185 F HN 0.044 nan 8.300 nan 0.000 0.500 186 M N -0.444 119.249 119.600 0.155 0.000 2.175 186 M HA -0.195 4.280 4.480 -0.008 0.000 0.264 186 M C 2.230 178.573 176.300 0.071 0.000 1.063 186 M CA 1.423 56.776 55.300 0.088 0.000 1.119 186 M CB -0.243 32.388 32.600 0.052 0.000 1.377 186 M HN -0.095 nan 8.290 nan 0.000 0.415 187 K N 0.847 121.288 120.400 0.068 0.000 2.026 187 K HA -0.060 4.255 4.320 -0.008 0.000 0.208 187 K C 1.780 178.441 176.600 0.101 0.000 1.048 187 K CA 1.813 58.141 56.287 0.069 0.000 0.929 187 K CB -0.413 32.121 32.500 0.057 0.000 0.713 187 K HN 0.241 nan 8.250 nan 0.000 0.439 188 A N 0.702 123.603 122.820 0.135 0.000 1.902 188 A HA -0.231 4.084 4.320 -0.008 0.000 0.217 188 A C 2.214 179.778 177.584 -0.033 0.000 1.181 188 A CA 1.844 53.953 52.037 0.120 0.000 0.623 188 A CB -0.738 18.372 19.000 0.184 0.000 0.818 188 A HN 0.607 nan 8.150 nan 0.000 0.443 189 Q N -0.399 119.410 119.800 0.014 0.000 2.096 189 Q HA -0.260 4.075 4.340 -0.008 0.000 0.204 189 Q C 2.089 178.092 176.000 0.005 0.000 0.982 189 Q CA 1.953 57.752 55.803 -0.008 0.000 0.850 189 Q CB -0.221 28.532 28.738 0.024 0.000 0.901 189 Q HN 0.798 nan 8.270 nan 0.000 0.422 190 E N 0.108 120.324 120.200 0.027 0.000 2.077 190 E HA -0.226 4.119 4.350 -0.008 0.000 0.193 190 E C 1.751 178.371 176.600 0.033 0.000 0.989 190 E CA 1.335 57.754 56.400 0.033 0.000 0.800 190 E CB 0.040 29.763 29.700 0.038 0.000 0.746 190 E HN 0.473 nan 8.360 nan 0.000 0.452 191 E N 0.261 120.488 120.200 0.045 0.000 2.077 191 E HA -0.179 4.166 4.350 -0.008 0.000 0.193 191 E C 2.308 178.928 176.600 0.033 0.000 0.989 191 E CA 0.970 57.410 56.400 0.066 0.000 0.800 191 E CB -0.039 29.759 29.700 0.164 0.000 0.746 191 E HN 0.312 nan 8.360 nan 0.000 0.452 192 L N 0.786 121.998 121.223 -0.019 0.000 2.093 192 L HA -0.168 4.167 4.340 -0.008 0.000 0.208 192 L C 2.251 179.192 176.870 0.119 0.000 1.085 192 L CA 1.128 55.994 54.840 0.043 0.000 0.755 192 L CB -0.235 41.795 42.059 -0.049 0.000 0.904 192 L HN 0.084 nan 8.230 nan 0.000 0.435 193 E N -0.148 120.090 120.200 0.063 0.000 2.106 193 E HA -0.265 4.080 4.350 -0.008 0.000 0.192 193 E C 2.039 178.667 176.600 0.046 0.000 0.984 193 E CA 1.057 57.498 56.400 0.068 0.000 0.806 193 E CB 0.026 29.753 29.700 0.045 0.000 0.750 193 E HN 0.436 nan 8.360 nan 0.000 0.458 194 E N 1.137 121.350 120.200 0.022 0.000 2.150 194 E HA -0.225 4.120 4.350 -0.008 0.000 0.193 194 E C 1.999 178.571 176.600 -0.045 0.000 0.985 194 E CA 1.077 57.476 56.400 -0.002 0.000 0.814 194 E CB 0.140 29.841 29.700 0.003 0.000 0.752 194 E HN 0.014 nan 8.360 nan 0.000 0.466 195 K N -1.067 119.272 120.400 -0.101 0.000 2.098 195 K HA -0.092 4.223 4.320 -0.008 0.000 0.203 195 K C 1.212 177.589 176.600 -0.371 0.000 1.051 195 K CA 1.060 57.171 56.287 -0.294 0.000 0.957 195 K CB 0.084 32.284 32.500 -0.500 0.000 0.738 195 K HN 0.153 nan 8.250 nan 0.000 0.447 196 Y N -0.712 119.590 120.300 0.004 0.000 2.498 196 Y HA 0.335 4.880 4.550 -0.007 0.000 0.259 196 Y C 0.677 176.580 175.900 0.004 0.000 1.086 196 Y CA 0.334 58.436 58.100 0.003 0.000 1.287 196 Y CB 1.611 40.068 38.460 -0.005 0.000 1.146 196 Y HN 0.216 nan 8.280 nan 0.000 0.523 197 G N 0.384 109.262 108.800 0.130 0.000 2.375 197 G HA2 -0.014 3.941 3.960 -0.008 0.000 0.663 197 G HA3 -0.014 3.941 3.960 -0.008 0.000 0.663 197 G C -0.132 174.812 174.900 0.074 0.000 1.391 197 G CA -0.347 44.803 45.100 0.084 0.000 0.949 197 G HN 0.099 nan 8.290 nan 0.000 0.646 198 I N -1.126 119.476 120.570 0.055 0.000 3.226 198 I HA 0.362 4.527 4.170 -0.008 0.000 0.277 198 I C 0.777 176.920 176.117 0.043 0.000 1.243 198 I CA 0.026 61.355 61.300 0.048 0.000 1.459 198 I CB -0.940 37.086 38.000 0.043 0.000 1.093 198 I HN 0.356 nan 8.210 nan 0.000 0.453 199 I N 2.554 123.149 120.570 0.043 0.000 2.365 199 I HA 0.270 4.435 4.170 -0.008 0.000 0.291 199 I C 0.026 176.160 176.117 0.028 0.000 1.004 199 I CA -0.673 60.646 61.300 0.032 0.000 1.311 199 I CB 1.508 39.525 38.000 0.029 0.000 1.401 199 I HN -0.238 nan 8.210 nan 0.000 0.491 200 V N 8.315 128.238 119.914 0.015 0.000 2.407 200 V HA 0.363 4.478 4.120 -0.008 0.000 0.278 200 V C -1.795 174.296 176.094 -0.006 0.000 1.037 200 V CA -1.193 61.107 62.300 0.001 0.000 0.900 200 V CB 1.218 33.037 31.823 -0.007 0.000 0.983 200 V HN 0.686 nan 8.190 nan 0.000 0.459 201 P HA 0.343 nan 4.420 nan 0.000 0.279 201 P C 0.857 178.165 177.300 0.013 0.000 1.252 201 P CA -0.392 62.697 63.100 -0.018 0.000 0.811 201 P CB 1.009 32.690 31.700 -0.032 0.000 1.035 202 G N 0.521 109.345 108.800 0.039 0.000 2.920 202 G HA2 -0.067 3.888 3.960 -0.008 0.000 0.208 202 G HA3 -0.067 3.888 3.960 -0.008 0.000 0.208 202 G C 0.173 175.110 174.900 0.062 0.000 1.159 202 G CA 0.020 45.160 45.100 0.068 0.000 0.784 202 G HN 0.635 nan 8.290 nan 0.000 0.535 203 D N -0.612 119.817 120.400 0.048 0.000 2.643 203 D HA 0.150 4.785 4.640 -0.008 0.000 0.244 203 D C 1.215 177.531 176.300 0.026 0.000 1.257 203 D CA -0.346 53.679 54.000 0.043 0.000 0.831 203 D CB 0.238 41.068 40.800 0.050 0.000 1.043 203 D HN 0.128 nan 8.370 nan 0.000 0.488 204 M N -0.217 119.396 119.600 0.022 0.000 2.416 204 M HA 0.184 4.659 4.480 -0.008 0.000 0.337 204 M C 1.473 177.784 176.300 0.017 0.000 1.074 204 M CA -0.056 55.252 55.300 0.012 0.000 0.968 204 M CB 0.794 33.395 32.600 0.003 0.000 1.472 204 M HN 0.026 nan 8.290 nan 0.000 0.539 205 K N 1.416 121.833 120.400 0.028 0.000 2.097 205 K HA -0.121 4.194 4.320 -0.008 0.000 0.206 205 K C 1.382 178.002 176.600 0.034 0.000 1.049 205 K CA 1.455 57.764 56.287 0.036 0.000 0.933 205 K CB 0.415 32.941 32.500 0.043 0.000 0.717 205 K HN 0.108 nan 8.250 nan 0.000 0.442 206 E N 0.330 120.546 120.200 0.026 0.000 2.427 206 E HA -0.077 4.268 4.350 -0.008 0.000 0.196 206 E C 1.786 178.398 176.600 0.019 0.000 1.028 206 E CA 0.656 57.071 56.400 0.025 0.000 0.864 206 E CB 0.103 29.816 29.700 0.021 0.000 0.813 206 E HN 0.501 nan 8.360 nan 0.000 0.514 207 I N 1.373 121.947 120.570 0.007 0.000 2.628 207 I HA -0.076 4.089 4.170 -0.008 0.000 0.255 207 I C 1.346 177.435 176.117 -0.047 0.000 1.119 207 I CA 0.091 61.381 61.300 -0.017 0.000 1.448 207 I CB -0.054 37.933 38.000 -0.023 0.000 1.133 207 I HN 0.044 nan 8.210 nan 0.000 0.438 208 E N 2.001 122.186 120.200 -0.024 0.000 2.422 208 E HA -0.072 4.273 4.350 -0.008 0.000 0.260 208 E C -0.621 176.000 176.600 0.034 0.000 1.108 208 E CA -0.123 56.260 56.400 -0.029 0.000 0.943 208 E CB 0.139 29.855 29.700 0.027 0.000 0.961 208 E HN 0.367 nan 8.360 nan 0.000 0.443 209 H N 1.908 121.049 119.070 0.119 0.000 3.205 209 H HA 0.036 4.587 4.556 -0.008 0.000 0.262 209 H C 0.538 175.935 175.328 0.115 0.000 1.333 209 H CA -0.375 55.760 56.048 0.146 0.000 1.499 209 H CB 0.528 30.466 29.762 0.293 0.000 1.609 209 H HN 0.503 nan 8.280 nan 0.000 0.498 210 S N 2.836 118.632 115.700 0.161 0.000 2.420 210 S HA -0.240 4.225 4.470 -0.008 0.000 0.237 210 S C 1.702 176.316 174.600 0.023 0.000 1.023 210 S CA 1.522 59.780 58.200 0.096 0.000 0.991 210 S CB -0.031 63.206 63.200 0.062 0.000 0.792 210 S HN 0.738 nan 8.310 nan 0.000 0.488 211 E N 0.265 120.379 120.200 -0.144 0.000 2.209 211 E HA -0.144 4.201 4.350 -0.008 0.000 0.196 211 E C 0.829 177.142 176.600 -0.478 0.000 0.993 211 E CA 1.116 57.267 56.400 -0.416 0.000 0.819 211 E CB -0.278 28.966 29.700 -0.761 0.000 0.745 211 E HN 0.616 nan 8.360 nan 0.000 0.477 212 F N 0.282 120.293 119.950 0.102 0.000 2.664 212 F HA 0.162 4.684 4.527 -0.008 0.000 0.303 212 F C 1.944 177.797 175.800 0.089 0.000 1.092 212 F CA 0.110 58.164 58.000 0.091 0.000 1.305 212 F CB 0.283 39.333 39.000 0.084 0.000 1.054 212 F HN -0.042 nan 8.300 nan 0.000 0.565 213 S N -1.390 114.437 115.700 0.211 0.000 2.522 213 S HA -0.088 4.377 4.470 -0.008 0.000 0.227 213 S C 0.708 175.242 174.600 -0.112 0.000 0.986 213 S CA 0.889 59.143 58.200 0.090 0.000 0.929 213 S CB -0.577 62.685 63.200 0.104 0.000 0.769 213 S HN 0.482 nan 8.310 nan 0.000 0.529 214 H N -0.267 118.887 119.070 0.141 0.000 2.865 214 H HA 0.487 5.038 4.556 -0.008 0.000 0.247 214 H C -1.033 174.447 175.328 0.253 0.000 1.181 214 H CA -0.356 55.804 56.048 0.187 0.000 0.975 214 H CB 0.896 30.701 29.762 0.071 0.000 1.899 214 H HN 0.182 nan 8.280 nan 0.000 0.651 215 V N 2.200 122.274 119.914 0.266 0.000 2.370 215 V HA 0.120 4.235 4.120 -0.008 0.000 0.279 215 V C -0.223 175.958 176.094 0.145 0.000 1.029 215 V CA -0.784 61.642 62.300 0.210 0.000 0.870 215 V CB 1.747 33.678 31.823 0.181 0.000 0.984 215 V HN 0.234 nan 8.190 nan 0.000 0.451 216 L N 7.110 128.404 121.223 0.119 0.000 2.315 216 L HA 0.471 4.806 4.340 -0.008 0.000 0.283 216 L C -0.079 176.743 176.870 -0.080 0.000 1.089 216 L CA 0.410 55.263 54.840 0.021 0.000 0.833 216 L CB 0.818 42.924 42.059 0.079 0.000 1.170 216 L HN 0.635 nan 8.230 nan 0.000 0.442 217 M N 5.438 125.005 119.600 -0.055 0.000 2.180 217 M HA 0.251 4.726 4.480 -0.008 0.000 0.350 217 M C 0.421 176.608 176.300 -0.188 0.000 1.125 217 M CA 0.029 55.230 55.300 -0.165 0.000 1.031 217 M CB 0.909 33.495 32.600 -0.022 0.000 1.623 217 M HN 0.498 nan 8.290 nan 0.000 0.451 218 N N 2.911 121.367 118.700 -0.406 0.000 2.663 218 N HA 0.138 4.873 4.740 -0.008 0.000 0.250 218 N C -0.335 175.010 175.510 -0.275 0.000 1.129 218 N CA -0.069 52.833 53.050 -0.246 0.000 0.995 218 N CB 0.400 38.716 38.487 -0.284 0.000 1.324 218 N HN 0.565 nan 8.380 nan 0.000 0.512 219 F N 0.621 120.545 119.950 -0.043 0.000 2.569 219 F HA 0.104 4.626 4.527 -0.008 0.000 0.295 219 F C 1.596 177.390 175.800 -0.011 0.000 1.115 219 F CA 0.120 58.102 58.000 -0.031 0.000 1.450 219 F CB 0.340 39.320 39.000 -0.034 0.000 1.107 219 F HN 0.240 nan 8.300 nan 0.000 0.563 220 S N 0.117 115.908 115.700 0.151 0.000 2.537 220 S HA 0.180 4.645 4.470 -0.008 0.000 0.301 220 S C 0.547 175.190 174.600 0.071 0.000 1.092 220 S CA -0.771 57.489 58.200 0.100 0.000 1.048 220 S CB 0.871 64.126 63.200 0.091 0.000 1.053 220 S HN 0.301 nan 8.310 nan 0.000 0.501 221 D N 2.780 123.214 120.400 0.057 0.000 2.378 221 D HA 0.115 4.750 4.640 -0.008 0.000 0.227 221 D C 0.922 177.254 176.300 0.054 0.000 1.012 221 D CA -0.021 54.008 54.000 0.048 0.000 0.905 221 D CB -0.765 40.057 40.800 0.036 0.000 0.895 221 D HN 0.496 nan 8.370 nan 0.000 0.532 222 G N -0.146 108.690 108.800 0.060 0.000 2.636 222 G HA2 0.151 4.106 3.960 -0.008 0.000 0.246 222 G HA3 0.151 4.106 3.960 -0.008 0.000 0.246 222 G C -0.093 174.852 174.900 0.075 0.000 1.216 222 G CA -0.491 44.644 45.100 0.057 0.000 0.854 222 G HN -0.034 nan 8.290 nan 0.000 0.572 223 D N -0.295 120.139 120.400 0.056 0.000 2.369 223 D HA 0.134 4.769 4.640 -0.008 0.000 0.211 223 D C 2.355 178.674 176.300 0.031 0.000 1.077 223 D CA 0.679 54.708 54.000 0.049 0.000 0.842 223 D CB 0.358 41.166 40.800 0.014 0.000 0.947 223 D HN 0.443 nan 8.370 nan 0.000 0.509 224 G N 0.696 109.524 108.800 0.046 0.000 2.469 224 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.219 224 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.219 224 G C 1.688 176.627 174.900 0.065 0.000 1.150 224 G CA 1.389 46.511 45.100 0.037 0.000 0.763 224 G HN 0.400 nan 8.290 nan 0.000 0.561 225 S N 0.003 115.800 115.700 0.161 0.000 2.515 225 S HA 0.056 4.521 4.470 -0.008 0.000 0.231 225 S C 1.903 176.645 174.600 0.236 0.000 0.987 225 S CA 1.310 59.700 58.200 0.317 0.000 0.936 225 S CB -0.054 63.327 63.200 0.302 0.000 0.766 225 S HN 0.462 nan 8.310 nan 0.000 0.528 226 K N 1.494 121.867 120.400 -0.045 0.000 2.280 226 K HA 0.055 4.370 4.320 -0.008 0.000 0.202 226 K C 2.031 178.485 176.600 -0.242 0.000 1.047 226 K CA 0.872 56.867 56.287 -0.486 0.000 0.942 226 K CB -0.511 31.610 32.500 -0.633 0.000 0.739 226 K HN 0.499 nan 8.250 nan 0.000 0.457 227 A N 0.061 122.789 122.820 -0.153 0.000 2.125 227 A HA -0.096 4.219 4.320 -0.008 0.000 0.219 227 A C 1.492 178.937 177.584 -0.232 0.000 1.156 227 A CA 0.916 52.827 52.037 -0.210 0.000 0.671 227 A CB -0.512 18.324 19.000 -0.274 0.000 0.794 227 A HN 0.324 nan 8.150 nan 0.000 0.459 228 F N 0.070 119.982 119.950 -0.062 0.000 2.512 228 F HA 0.094 4.617 4.527 -0.008 0.000 0.296 228 F C 1.174 177.028 175.800 0.091 0.000 1.110 228 F CA 0.443 58.426 58.000 -0.029 0.000 1.446 228 F CB -0.089 38.778 39.000 -0.222 0.000 1.092 228 F HN 0.260 nan 8.300 nan 0.000 0.554 229 E N 0.276 120.595 120.200 0.199 0.000 2.529 229 E HA 0.132 4.477 4.350 -0.008 0.000 0.259 229 E C 1.347 178.055 176.600 0.180 0.000 0.966 229 E CA 0.848 57.367 56.400 0.200 0.000 0.937 229 E CB 0.123 29.855 29.700 0.053 0.000 0.923 229 E HN 0.481 nan 8.360 nan 0.000 0.468 230 G N 3.369 112.299 108.800 0.217 0.000 2.212 230 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.266 230 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.266 230 G C 0.202 175.190 174.900 0.147 0.000 0.978 230 G CA 0.523 45.708 45.100 0.142 0.000 0.632 230 G HN 0.603 nan 8.290 nan 0.000 0.537 231 Q N -0.144 119.805 119.800 0.248 0.000 2.394 231 Q HA 0.488 4.823 4.340 -0.008 0.000 0.248 231 Q C 0.219 176.320 176.000 0.168 0.000 0.992 231 Q CA -0.262 55.684 55.803 0.239 0.000 0.888 231 Q CB 1.781 30.728 28.738 0.349 0.000 1.257 231 Q HN 0.186 nan 8.270 nan 0.000 0.462 232 V N 2.064 122.018 119.914 0.067 0.000 2.406 232 V HA 0.315 4.430 4.120 -0.008 0.000 0.272 232 V C 0.241 176.275 176.094 -0.099 0.000 1.043 232 V CA -0.421 61.845 62.300 -0.057 0.000 0.915 232 V CB 0.838 32.646 31.823 -0.025 0.000 0.988 232 V HN 0.866 nan 8.190 nan 0.000 0.466 233 A N 4.361 126.971 122.820 -0.349 0.000 2.346 233 A HA 0.314 4.629 4.320 -0.008 0.000 0.252 233 A C 1.344 178.885 177.584 -0.071 0.000 1.089 233 A CA -0.228 51.621 52.037 -0.313 0.000 0.797 233 A CB 0.131 18.788 19.000 -0.573 0.000 1.047 233 A HN 0.900 nan 8.150 nan 0.000 0.494 234 K N -0.356 120.052 120.400 0.015 0.000 2.360 234 K HA -0.158 4.157 4.320 -0.008 0.000 0.201 234 K C 0.455 177.067 176.600 0.021 0.000 1.046 234 K CA 1.649 57.956 56.287 0.033 0.000 0.945 234 K CB -0.032 32.503 32.500 0.057 0.000 0.750 234 K HN 0.834 nan 8.250 nan 0.000 0.464 235 D N -1.666 118.747 120.400 0.021 0.000 2.328 235 D HA 0.041 4.676 4.640 -0.008 0.000 0.221 235 D C 0.982 177.281 176.300 -0.003 0.000 1.072 235 D CA 0.701 54.720 54.000 0.033 0.000 0.850 235 D CB 0.327 41.178 40.800 0.086 0.000 0.922 235 D HN 0.258 nan 8.370 nan 0.000 0.516 236 G N 0.114 108.894 108.800 -0.034 0.000 2.175 236 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.244 236 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.244 236 G C 0.003 174.840 174.900 -0.106 0.000 0.982 236 G CA 0.204 45.270 45.100 -0.057 0.000 0.641 236 G HN 0.570 nan 8.290 nan 0.000 0.527 237 E N 0.489 120.588 120.200 -0.168 0.000 2.212 237 E HA 0.597 4.942 4.350 -0.008 0.000 0.270 237 E C 0.259 176.689 176.600 -0.284 0.000 0.956 237 E CA -0.891 55.340 56.400 -0.281 0.000 0.825 237 E CB 0.784 30.134 29.700 -0.583 0.000 1.167 237 E HN 0.266 nan 8.360 nan 0.000 0.400 238 K N 1.842 122.112 120.400 -0.217 0.000 2.098 238 K HA 0.243 4.558 4.320 -0.008 0.000 0.257 238 K C -0.631 175.911 176.600 -0.096 0.000 0.999 238 K CA -0.468 55.729 56.287 -0.151 0.000 0.924 238 K CB 0.591 33.075 32.500 -0.027 0.000 1.028 238 K HN 0.283 nan 8.250 nan 0.000 0.466 239 F N 0.906 120.946 119.950 0.151 0.000 2.399 239 F HA 0.102 4.624 4.527 -0.009 0.000 0.342 239 F C 1.374 177.270 175.800 0.159 0.000 1.106 239 F CA -0.321 57.790 58.000 0.184 0.000 1.196 239 F CB 0.851 39.971 39.000 0.200 0.000 1.163 239 F HN 0.517 nan 8.300 nan 0.000 0.547 240 T N -0.317 114.458 114.554 0.368 0.000 2.910 240 T HA 0.583 4.928 4.350 -0.008 0.000 0.279 240 T C -1.496 173.401 174.700 0.327 0.000 0.989 240 T CA -0.713 61.552 62.100 0.276 0.000 0.968 240 T CB 1.684 70.660 68.868 0.179 0.000 1.135 240 T HN 0.527 nan 8.240 nan 0.000 0.562 241 Y N -0.078 120.289 120.300 0.112 0.000 2.470 241 Y HA 0.523 5.068 4.550 -0.008 0.000 0.341 241 Y C -0.980 174.950 175.900 0.049 0.000 1.021 241 Y CA -0.873 57.275 58.100 0.080 0.000 1.025 241 Y CB 2.154 40.660 38.460 0.077 0.000 1.266 241 Y HN 0.919 nan 8.280 nan 0.000 0.448 242 Q N 5.378 124.865 119.800 -0.521 0.000 2.339 242 Q HA 0.238 4.573 4.340 -0.008 0.000 0.268 242 Q C 0.087 175.678 176.000 -0.681 0.000 1.027 242 Q CA -0.332 55.229 55.803 -0.403 0.000 0.759 242 Q CB 1.559 30.169 28.738 -0.213 0.000 1.244 242 Q HN 0.962 nan 8.270 nan 0.000 0.464 243 E N 3.422 123.365 120.200 -0.429 0.000 2.208 243 E HA -0.067 4.278 4.350 -0.008 0.000 0.193 243 E C -0.306 176.159 176.600 -0.225 0.000 0.988 243 E CA 0.597 56.834 56.400 -0.273 0.000 0.828 243 E CB 0.438 30.178 29.700 0.066 0.000 0.763 243 E HN 0.530 nan 8.360 nan 0.000 0.478 244 N N 1.721 120.296 118.700 -0.207 0.000 2.746 244 N HA 0.234 4.969 4.740 -0.008 0.000 0.250 244 N C -2.749 172.623 175.510 -0.231 0.000 1.146 244 N CA -1.234 51.700 53.050 -0.192 0.000 0.828 244 N CB 1.801 40.226 38.487 -0.103 0.000 1.158 244 N HN 0.029 nan 8.380 nan 0.000 0.519 245 P HA 0.007 nan 4.420 nan 0.000 0.265 245 P C -0.325 176.857 177.300 -0.196 0.000 1.193 245 P CA 0.302 63.184 63.100 -0.363 0.000 0.765 245 P CB 0.672 31.872 31.700 -0.832 0.000 0.823 246 E N 1.288 121.436 120.200 -0.088 0.000 2.212 246 E HA 0.671 5.016 4.350 -0.008 0.000 0.270 246 E C -0.862 175.737 176.600 -0.003 0.000 0.956 246 E CA -1.466 54.913 56.400 -0.035 0.000 0.825 246 E CB 1.292 30.984 29.700 -0.014 0.000 1.167 246 E HN 0.284 nan 8.360 nan 0.000 0.400 247 A N 3.117 125.942 122.820 0.008 0.000 2.310 247 A HA 0.285 4.600 4.320 -0.008 0.000 0.300 247 A C 0.271 177.855 177.584 0.000 0.000 1.269 247 A CA -0.524 51.521 52.037 0.013 0.000 0.909 247 A CB -0.215 18.796 19.000 0.017 0.000 1.144 247 A HN 0.803 nan 8.150 nan 0.000 0.540 248 M N 2.553 122.145 119.600 -0.013 0.000 2.371 248 M HA 0.146 4.621 4.480 -0.008 0.000 0.246 248 M C 1.615 177.906 176.300 -0.014 0.000 1.103 248 M CA 0.759 56.053 55.300 -0.011 0.000 1.010 248 M CB 0.730 33.318 32.600 -0.020 0.000 1.457 248 M HN 0.747 nan 8.290 nan 0.000 0.486 249 G N 0.256 109.044 108.800 -0.020 0.000 3.126 249 G HA2 0.468 4.423 3.960 -0.008 0.000 0.224 249 G HA3 0.468 4.423 3.960 -0.008 0.000 0.224 249 G C 0.781 175.671 174.900 -0.015 0.000 1.142 249 G CA 0.289 45.377 45.100 -0.020 0.000 0.759 249 G HN 0.571 nan 8.290 nan 0.000 0.550 250 G N 0.028 108.821 108.800 -0.011 0.000 2.750 250 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.228 250 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.228 250 G C -0.298 174.579 174.900 -0.038 0.000 1.367 250 G CA -0.249 44.846 45.100 -0.009 0.000 0.871 250 G HN 0.551 nan 8.290 nan 0.000 0.560 251 I N 2.740 123.279 120.570 -0.052 0.000 2.312 251 I HA 0.317 4.482 4.170 -0.008 0.000 0.290 251 I C -1.534 174.385 176.117 -0.331 0.000 1.008 251 I CA -1.797 59.409 61.300 -0.156 0.000 1.226 251 I CB 1.688 39.616 38.000 -0.121 0.000 1.371 251 I HN 0.357 nan 8.210 nan 0.000 0.468 252 P HA 0.143 nan 4.420 nan 0.000 0.269 252 P C -1.110 175.859 177.300 -0.551 0.000 1.209 252 P CA 0.009 62.935 63.100 -0.290 0.000 0.776 252 P CB 0.390 31.994 31.700 -0.160 0.000 0.876 253 H N 0.774 119.843 119.070 -0.002 0.000 3.021 253 H HA 0.342 4.893 4.556 -0.008 0.000 0.293 253 H C -0.003 175.324 175.328 -0.002 0.000 1.244 253 H CA -0.682 55.366 56.048 -0.001 0.000 1.596 253 H CB 0.396 30.158 29.762 -0.000 0.000 1.720 253 H HN 0.361 nan 8.280 nan 0.000 0.537 254 I N -0.525 120.091 120.570 0.075 0.000 2.612 254 I HA 0.303 4.468 4.170 -0.008 0.000 0.295 254 I C 0.111 176.258 176.117 0.050 0.000 1.011 254 I CA -0.501 60.828 61.300 0.047 0.000 1.326 254 I CB 1.065 39.075 38.000 0.016 0.000 1.427 254 I HN 0.286 nan 8.210 nan 0.000 0.537 255 K N 5.783 126.203 120.400 0.033 0.000 2.368 255 K HA 0.346 4.661 4.320 -0.008 0.000 0.282 255 K C -2.192 174.418 176.600 0.017 0.000 1.035 255 K CA -1.343 54.959 56.287 0.024 0.000 0.973 255 K CB 0.238 32.747 32.500 0.015 0.000 0.957 255 K HN 0.545 nan 8.250 nan 0.000 0.474 256 P HA 0.002 nan 4.420 nan 0.000 0.266 256 P C -0.310 176.992 177.300 0.003 0.000 1.195 256 P CA -0.168 62.940 63.100 0.013 0.000 0.768 256 P CB 0.744 32.454 31.700 0.016 0.000 0.838 257 G N 1.259 110.057 108.800 -0.003 0.000 2.562 257 G HA2 0.099 4.054 3.960 -0.008 0.000 0.275 257 G HA3 0.099 4.054 3.960 -0.008 0.000 0.275 257 G C -0.387 174.498 174.900 -0.025 0.000 1.196 257 G CA -0.441 44.651 45.100 -0.015 0.000 0.908 257 G HN 0.539 nan 8.290 nan 0.000 0.524 258 D N 0.363 120.742 120.400 -0.034 0.000 2.525 258 D HA -0.001 4.634 4.640 -0.008 0.000 0.235 258 D C -1.148 175.103 176.300 -0.081 0.000 1.137 258 D CA -0.895 53.076 54.000 -0.048 0.000 0.868 258 D CB 1.463 42.233 40.800 -0.048 0.000 1.180 258 D HN -0.074 nan 8.370 nan 0.000 0.465 259 P HA -0.096 nan 4.420 nan 0.000 0.220 259 P C 1.026 178.142 177.300 -0.306 0.000 1.144 259 P CA 0.973 63.995 63.100 -0.132 0.000 0.800 259 P CB 0.183 31.838 31.700 -0.074 0.000 0.772 260 R N -1.025 119.332 120.500 -0.239 0.000 2.285 260 R HA -0.005 4.330 4.340 -0.008 0.000 0.213 260 R C 1.501 177.594 176.300 -0.345 0.000 1.068 260 R CA 0.621 56.553 56.100 -0.280 0.000 1.004 260 R CB -0.442 29.793 30.300 -0.107 0.000 0.873 260 R HN 0.216 nan 8.270 nan 0.000 0.467 261 L N -0.686 120.372 121.223 -0.276 0.000 2.446 261 L HA 0.038 4.373 4.340 -0.008 0.000 0.219 261 L C -0.064 176.722 176.870 -0.139 0.000 1.116 261 L CA 1.021 55.776 54.840 -0.142 0.000 0.844 261 L CB -0.963 41.046 42.059 -0.084 0.000 0.970 261 L HN 0.354 nan 8.230 nan 0.000 0.457 262 H N -0.779 118.206 119.070 -0.142 0.000 2.791 262 H HA -0.181 4.370 4.556 -0.009 0.000 0.302 262 H C 0.490 175.502 175.328 -0.528 0.000 1.198 262 H CA 0.437 56.246 56.048 -0.398 0.000 1.145 262 H CB -2.380 27.165 29.762 -0.362 0.000 1.385 262 H HN 0.434 nan 8.280 nan 0.000 0.409 263 N N 1.491 120.078 118.700 -0.189 0.000 2.819 263 N HA 0.012 4.747 4.740 -0.008 0.000 0.284 263 N C -0.567 174.960 175.510 0.029 0.000 1.196 263 N CA -0.138 52.862 53.050 -0.083 0.000 1.114 263 N CB 0.183 38.654 38.487 -0.026 0.000 1.437 263 N HN 0.528 nan 8.380 nan 0.000 0.518 264 H N 1.223 120.318 119.070 0.041 0.000 2.934 264 H HA 0.077 4.628 4.556 -0.008 0.000 0.273 264 H C 0.411 175.752 175.328 0.021 0.000 1.121 264 H CA -0.147 55.920 56.048 0.032 0.000 1.451 264 H CB 0.716 30.502 29.762 0.040 0.000 1.469 264 H HN 0.447 nan 8.280 nan 0.000 0.476 265 Q N 2.796 122.677 119.800 0.134 0.000 2.139 265 Q HA 0.220 4.555 4.340 -0.008 0.000 0.219 265 Q C 0.679 176.712 176.000 0.055 0.000 0.805 265 Q CA -0.061 55.787 55.803 0.074 0.000 1.024 265 Q CB 1.758 30.527 28.738 0.053 0.000 1.163 265 Q HN 0.957 nan 8.270 nan 0.000 0.485 266 G N 0.000 108.832 108.800 0.053 0.000 5.446 266 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 266 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 266 G CA 0.000 45.117 45.100 0.028 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925