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_A 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 0.000 176.148 176.300 -0.253 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 F N 1.609 121.611 119.950 0.087 0.000 2.579 2 F HA 0.737 5.258 4.527 -0.009 0.000 0.324 2 F C -0.266 175.582 175.800 0.081 0.000 1.058 2 F CA -0.633 57.422 58.000 0.091 0.000 0.944 2 F CB 1.804 40.866 39.000 0.104 0.000 1.245 2 F HN 0.249 nan 8.300 nan 0.000 0.477 3 K N 0.511 121.076 120.400 0.275 0.000 2.435 3 K HA 0.328 4.643 4.320 -0.009 0.000 0.251 3 K C -1.598 175.144 176.600 0.236 0.000 0.954 3 K CA -0.736 55.672 56.287 0.202 0.000 0.820 3 K CB 2.658 35.230 32.500 0.121 0.000 1.292 3 K HN 0.755 nan 8.250 nan 0.000 0.436 4 H N 0.468 119.591 119.070 0.089 0.000 2.600 4 H HA 0.328 4.879 4.556 -0.009 0.000 0.357 4 H C -1.351 174.007 175.328 0.051 0.000 1.106 4 H CA -0.154 55.935 56.048 0.068 0.000 1.193 4 H CB 2.223 32.015 29.762 0.049 0.000 1.594 4 H HN 0.551 nan 8.280 nan 0.000 0.526 5 T N 3.308 117.537 114.554 -0.542 0.000 2.888 5 T HA 0.247 4.591 4.350 -0.009 0.000 0.284 5 T C 1.141 175.399 174.700 -0.737 0.000 1.017 5 T CA -0.741 61.087 62.100 -0.453 0.000 1.022 5 T CB 0.966 69.716 68.868 -0.196 0.000 1.013 5 T HN 0.659 nan 8.240 nan 0.000 0.465 6 R N 2.117 122.415 120.500 -0.338 0.000 2.189 6 R HA 0.075 4.410 4.340 -0.009 0.000 0.223 6 R C 0.417 176.666 176.300 -0.085 0.000 1.092 6 R CA 0.665 56.685 56.100 -0.134 0.000 0.989 6 R CB -0.139 30.155 30.300 -0.010 0.000 0.876 6 R HN 0.574 nan 8.270 nan 0.000 0.457 7 K N 1.520 121.860 120.400 -0.100 0.000 2.412 7 K HA 0.133 4.447 4.320 -0.009 0.000 0.281 7 K C 0.178 176.754 176.600 -0.040 0.000 1.027 7 K CA -0.075 56.178 56.287 -0.056 0.000 0.989 7 K CB 0.674 33.142 32.500 -0.053 0.000 0.935 7 K HN -0.045 nan 8.250 nan 0.000 0.475 8 L N 2.711 123.927 121.223 -0.012 0.000 2.452 8 L HA -0.011 4.324 4.340 -0.009 0.000 0.267 8 L C 2.041 178.915 176.870 0.007 0.000 1.188 8 L CA 0.031 54.882 54.840 0.018 0.000 0.821 8 L CB 0.475 42.549 42.059 0.024 0.000 1.102 8 L HN 0.770 nan 8.230 nan 0.000 0.470 9 Q N 1.422 121.259 119.800 0.062 0.000 2.096 9 Q HA -0.174 4.161 4.340 -0.009 0.000 0.204 9 Q C -0.570 175.396 176.000 -0.058 0.000 0.982 9 Q CA 1.731 57.575 55.803 0.070 0.000 0.850 9 Q CB 0.273 29.143 28.738 0.220 0.000 0.901 9 Q HN 0.580 nan 8.270 nan 0.000 0.422 10 Y N -0.592 119.528 120.300 -0.300 0.000 2.638 10 Y HA 0.280 4.824 4.550 -0.009 0.000 0.335 10 Y C -1.078 174.672 175.900 -0.250 0.000 1.155 10 Y CA -1.449 56.357 58.100 -0.490 0.000 1.046 10 Y CB 1.091 38.761 38.460 -1.317 0.000 1.303 10 Y HN -0.025 nan 8.280 nan 0.000 0.460 11 N N 2.079 120.373 118.700 -0.677 0.000 2.293 11 N HA 0.253 4.987 4.740 -0.009 0.000 0.253 11 N C -0.606 174.881 175.510 -0.039 0.000 1.248 11 N CA 1.177 54.029 53.050 -0.331 0.000 0.845 11 N CB 0.929 39.156 38.487 -0.434 0.000 1.073 11 N HN 0.681 nan 8.380 nan 0.000 0.464 12 A N 2.187 125.009 122.820 0.003 0.000 3.234 12 A HA 0.177 4.492 4.320 -0.009 0.000 0.247 12 A C 0.085 177.711 177.584 0.070 0.000 0.938 12 A CA -0.505 51.580 52.037 0.081 0.000 1.039 12 A CB 0.144 19.221 19.000 0.129 0.000 1.197 12 A HN 0.548 nan 8.150 nan 0.000 0.498 13 K N 1.859 122.202 120.400 -0.095 0.000 2.463 13 K HA 0.568 4.882 4.320 -0.009 0.000 0.255 13 K C -3.045 173.401 176.600 -0.257 0.000 0.942 13 K CA -1.997 54.061 56.287 -0.381 0.000 0.814 13 K CB 2.510 34.678 32.500 -0.554 0.000 1.122 13 K HN 0.248 nan 8.250 nan 0.000 0.425 14 P HA 0.155 nan 4.420 nan 0.000 0.279 14 P C -0.506 176.706 177.300 -0.146 0.000 1.252 14 P CA -0.240 62.785 63.100 -0.125 0.000 0.811 14 P CB 1.005 32.671 31.700 -0.057 0.000 1.035 15 D N 0.250 120.595 120.400 -0.092 0.000 2.178 15 D HA -0.066 4.569 4.640 -0.009 0.000 0.202 15 D C 1.031 177.294 176.300 -0.061 0.000 0.974 15 D CA 1.460 55.413 54.000 -0.078 0.000 0.841 15 D CB 0.245 41.013 40.800 -0.054 0.000 0.953 15 D HN 0.541 nan 8.370 nan 0.000 0.478 16 R N -0.997 119.476 120.500 -0.044 0.000 2.764 16 R HA 0.516 4.851 4.340 -0.009 0.000 0.270 16 R C -0.503 175.794 176.300 -0.004 0.000 1.014 16 R CA -0.857 55.230 56.100 -0.022 0.000 0.904 16 R CB 1.057 31.348 30.300 -0.015 0.000 1.236 16 R HN -0.104 nan 8.270 nan 0.000 0.466 17 S N 0.251 115.959 115.700 0.014 0.000 2.579 17 S HA 0.238 4.703 4.470 -0.009 0.000 0.275 17 S C -0.266 174.347 174.600 0.022 0.000 1.345 17 S CA -0.189 58.028 58.200 0.029 0.000 1.031 17 S CB 0.812 64.035 63.200 0.039 0.000 0.892 17 S HN 0.714 nan 8.310 nan 0.000 0.529 18 D N 1.189 121.606 120.400 0.028 0.000 2.362 18 D HA 0.253 4.888 4.640 -0.009 0.000 0.228 18 D C -2.399 173.922 176.300 0.035 0.000 1.326 18 D CA -1.299 52.718 54.000 0.027 0.000 0.927 18 D CB 1.427 42.238 40.800 0.019 0.000 1.501 18 D HN 0.298 nan 8.370 nan 0.000 0.519 19 P HA -0.005 nan 4.420 nan 0.000 0.229 19 P C 1.626 178.977 177.300 0.084 0.000 1.160 19 P CA 0.065 63.198 63.100 0.056 0.000 0.777 19 P CB 0.689 32.433 31.700 0.073 0.000 0.814 20 I N -0.765 119.847 120.570 0.069 0.000 2.286 20 I HA -0.106 4.059 4.170 -0.009 0.000 0.245 20 I C 2.403 178.560 176.117 0.068 0.000 1.104 20 I CA 1.235 62.577 61.300 0.070 0.000 1.397 20 I CB -1.388 36.642 38.000 0.050 0.000 1.072 20 I HN -0.003 nan 8.210 nan 0.000 0.417 21 M N 1.400 121.032 119.600 0.053 0.000 2.175 21 M HA -0.058 4.417 4.480 -0.009 0.000 0.264 21 M C 2.282 178.621 176.300 0.065 0.000 1.063 21 M CA 1.810 57.140 55.300 0.050 0.000 1.119 21 M CB -0.545 32.074 32.600 0.032 0.000 1.377 21 M HN 0.182 nan 8.290 nan 0.000 0.415 22 A N 0.013 122.871 122.820 0.063 0.000 1.908 22 A HA -0.239 4.076 4.320 -0.009 0.000 0.218 22 A C 2.337 180.015 177.584 0.156 0.000 1.181 22 A CA 2.140 54.214 52.037 0.061 0.000 0.627 22 A CB -0.843 18.139 19.000 -0.031 0.000 0.818 22 A HN 0.609 nan 8.150 nan 0.000 0.445 23 R N -0.443 120.180 120.500 0.205 0.000 2.081 23 R HA -0.129 4.206 4.340 -0.009 0.000 0.235 23 R C 2.396 178.772 176.300 0.127 0.000 1.131 23 R CA 1.516 57.746 56.100 0.217 0.000 0.960 23 R CB -0.261 30.133 30.300 0.156 0.000 0.856 23 R HN 0.548 nan 8.270 nan 0.000 0.436 24 R N 0.235 120.793 120.500 0.097 0.000 2.091 24 R HA -0.122 4.212 4.340 -0.009 0.000 0.238 24 R C 2.343 178.693 176.300 0.082 0.000 1.136 24 R CA 1.473 57.620 56.100 0.077 0.000 0.959 24 R CB -0.439 29.899 30.300 0.063 0.000 0.856 24 R HN 0.276 nan 8.270 nan 0.000 0.437 25 L N 1.108 122.383 121.223 0.087 0.000 2.456 25 L HA -0.140 4.195 4.340 -0.009 0.000 0.224 25 L C 2.331 179.256 176.870 0.092 0.000 1.148 25 L CA 0.634 55.524 54.840 0.084 0.000 0.825 25 L CB -0.250 41.855 42.059 0.077 0.000 0.937 25 L HN 0.187 nan 8.230 nan 0.000 0.450 26 Q N -0.198 119.667 119.800 0.108 0.000 2.297 26 Q HA -0.256 4.079 4.340 -0.009 0.000 0.208 26 Q C 1.923 177.981 176.000 0.096 0.000 0.981 26 Q CA 1.199 57.065 55.803 0.106 0.000 0.876 26 Q CB -0.002 28.801 28.738 0.108 0.000 0.921 26 Q HN 0.466 nan 8.270 nan 0.000 0.446 27 E N 0.408 120.662 120.200 0.090 0.000 2.077 27 E HA -0.099 4.245 4.350 -0.009 0.000 0.193 27 E C 1.739 178.398 176.600 0.098 0.000 0.989 27 E CA 1.470 57.922 56.400 0.088 0.000 0.800 27 E CB -0.018 29.729 29.700 0.079 0.000 0.746 27 E HN 0.141 nan 8.360 nan 0.000 0.452 28 S N -0.346 115.412 115.700 0.095 0.000 2.489 28 S HA -0.022 4.443 4.470 -0.009 0.000 0.228 28 S C 1.457 176.113 174.600 0.094 0.000 0.995 28 S CA 0.581 58.841 58.200 0.100 0.000 0.934 28 S CB -0.062 63.193 63.200 0.092 0.000 0.771 28 S HN 0.226 nan 8.310 nan 0.000 0.522 29 L N 1.327 122.600 121.223 0.083 0.000 2.187 29 L HA 0.407 4.742 4.340 -0.009 0.000 0.197 29 L C 1.906 178.811 176.870 0.058 0.000 1.090 29 L CA 1.789 56.660 54.840 0.051 0.000 0.781 29 L CB -1.079 41.003 42.059 0.039 0.000 0.956 29 L HN 0.247 nan 8.230 nan 0.000 0.463 30 G N -0.836 108.041 108.800 0.128 0.000 3.277 30 G HA2 0.344 4.298 3.960 -0.009 0.000 0.243 30 G HA3 0.344 4.298 3.960 -0.009 0.000 0.243 30 G C 0.575 175.718 174.900 0.405 0.000 1.107 30 G CA 0.291 45.549 45.100 0.263 0.000 0.771 30 G HN 0.587 nan 8.290 nan 0.000 0.544 31 G N -0.855 108.089 108.800 0.240 0.000 2.528 31 G HA2 0.319 4.274 3.960 -0.009 0.000 0.289 31 G HA3 0.319 4.274 3.960 -0.009 0.000 0.289 31 G C 0.779 175.553 174.900 -0.209 0.000 1.192 31 G CA -0.036 45.111 45.100 0.079 0.000 0.921 31 G HN 0.199 nan 8.290 nan 0.000 0.512 32 Q N -0.509 118.831 119.800 -0.766 0.000 2.082 32 Q HA -0.195 4.140 4.340 -0.009 0.000 0.211 32 Q C 1.234 176.660 176.000 -0.957 0.000 1.002 32 Q CA 2.158 56.992 55.803 -1.614 0.000 0.868 32 Q CB -0.134 27.938 28.738 -1.110 0.000 0.931 32 Q HN 0.721 nan 8.270 nan 0.000 0.414 33 W N -0.005 121.153 121.300 -0.235 0.000 3.102 33 W HA 0.387 5.042 4.660 -0.009 0.000 0.401 33 W C 0.759 177.271 176.519 -0.012 0.000 1.070 33 W CA -0.515 56.772 57.345 -0.098 0.000 1.921 33 W CB 0.374 29.779 29.460 -0.092 0.000 1.118 33 W HN 0.186 nan 8.180 nan 0.000 0.647 34 G N 0.395 109.306 108.800 0.185 0.000 2.535 34 G HA2 0.023 3.978 3.960 -0.009 0.000 0.282 34 G HA3 0.023 3.978 3.960 -0.009 0.000 0.282 34 G C 0.851 175.841 174.900 0.150 0.000 1.350 34 G CA -0.233 44.968 45.100 0.168 0.000 1.039 34 G HN -0.014 nan 8.290 nan 0.000 0.509 35 E N -0.540 119.726 120.200 0.110 0.000 2.204 35 E HA -0.083 4.261 4.350 -0.009 0.000 0.194 35 E C 2.664 179.250 176.600 -0.024 0.000 0.989 35 E CA 1.290 57.739 56.400 0.083 0.000 0.824 35 E CB -0.588 29.186 29.700 0.124 0.000 0.756 35 E HN 0.411 nan 8.360 nan 0.000 0.477 36 T N 0.878 115.368 114.554 -0.107 0.000 2.777 36 T HA -0.087 4.257 4.350 -0.009 0.000 0.266 36 T C 1.951 176.553 174.700 -0.164 0.000 1.040 36 T CA 1.666 63.551 62.100 -0.359 0.000 1.141 36 T CB -0.325 68.017 68.868 -0.876 0.000 0.868 36 T HN 0.175 nan 8.240 nan 0.000 0.444 37 T N 1.249 115.945 114.554 0.236 0.000 2.684 37 T HA -0.059 4.286 4.350 -0.009 0.000 0.267 37 T C 2.266 177.009 174.700 0.072 0.000 1.036 37 T CA 1.377 63.719 62.100 0.404 0.000 1.148 37 T CB -0.868 68.224 68.868 0.373 0.000 0.863 37 T HN 0.517 nan 8.240 nan 0.000 0.436 38 G N 1.676 110.425 108.800 -0.085 0.000 2.433 38 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.216 38 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.216 38 G C 1.569 176.052 174.900 -0.695 0.000 1.186 38 G CA 0.913 45.683 45.100 -0.549 0.000 0.779 38 G HN 0.306 nan 8.290 nan 0.000 0.543 39 M N 0.008 119.425 119.600 -0.305 0.000 2.073 39 M HA -0.100 4.375 4.480 -0.009 0.000 0.258 39 M C 2.443 178.620 176.300 -0.204 0.000 1.070 39 M CA 1.713 56.883 55.300 -0.216 0.000 1.103 39 M CB -0.450 32.045 32.600 -0.175 0.000 1.321 39 M HN 0.167 nan 8.290 nan 0.000 0.405 40 M N -0.506 119.006 119.600 -0.147 0.000 2.254 40 M HA -0.072 4.403 4.480 -0.009 0.000 0.265 40 M C 2.238 178.522 176.300 -0.026 0.000 1.066 40 M CA 1.245 56.519 55.300 -0.045 0.000 1.123 40 M CB -1.521 31.135 32.600 0.094 0.000 1.388 40 M HN 0.257 nan 8.290 nan 0.000 0.425 41 S N 0.046 115.715 115.700 -0.052 0.000 2.355 41 S HA -0.117 4.348 4.470 -0.009 0.000 0.222 41 S C 1.848 176.482 174.600 0.057 0.000 1.031 41 S CA 1.113 59.313 58.200 0.000 0.000 0.993 41 S CB -0.362 62.904 63.200 0.110 0.000 0.859 41 S HN 0.363 nan 8.310 nan 0.000 0.453 42 Y N 1.723 122.020 120.300 -0.005 0.000 2.220 42 Y HA 0.127 4.672 4.550 -0.010 0.000 0.291 42 Y C 2.141 177.937 175.900 -0.174 0.000 1.129 42 Y CA -0.285 57.783 58.100 -0.053 0.000 1.161 42 Y CB -1.227 37.234 38.460 0.002 0.000 0.997 42 Y HN 0.154 nan 8.280 nan 0.000 0.522 43 L N -0.930 120.189 121.223 -0.174 0.000 2.017 43 L HA -0.230 4.105 4.340 -0.009 0.000 0.208 43 L C 2.438 178.905 176.870 -0.671 0.000 1.073 43 L CA 1.573 56.022 54.840 -0.653 0.000 0.745 43 L CB -0.755 40.771 42.059 -0.890 0.000 0.894 43 L HN 0.115 nan 8.230 nan 0.000 0.432 44 S N -0.548 115.013 115.700 -0.232 0.000 2.359 44 S HA -0.252 4.213 4.470 -0.009 0.000 0.224 44 S C 1.939 176.579 174.600 0.067 0.000 1.035 44 S CA 1.385 59.616 58.200 0.050 0.000 1.018 44 S CB -0.262 62.992 63.200 0.089 0.000 0.876 44 S HN 0.446 nan 8.310 nan 0.000 0.448 45 Q N 0.291 120.105 119.800 0.024 0.000 2.124 45 Q HA -0.054 4.281 4.340 -0.009 0.000 0.202 45 Q C 2.505 178.536 176.000 0.052 0.000 0.977 45 Q CA 1.275 57.103 55.803 0.043 0.000 0.850 45 Q CB -0.513 28.252 28.738 0.045 0.000 0.901 45 Q HN 0.630 nan 8.270 nan 0.000 0.429 46 G N 0.246 109.042 108.800 -0.006 0.000 2.421 46 G HA2 -0.223 3.731 3.960 -0.009 0.000 0.216 46 G HA3 -0.223 3.731 3.960 -0.009 0.000 0.216 46 G C 0.763 175.727 174.900 0.106 0.000 1.171 46 G CA 0.515 45.616 45.100 0.002 0.000 0.775 46 G HN 0.300 nan 8.290 nan 0.000 0.543 47 W N 1.086 122.436 121.300 0.083 0.000 2.342 47 W HA 0.081 4.735 4.660 -0.011 0.000 0.297 47 W C 2.811 179.360 176.519 0.049 0.000 1.213 47 W CA 0.932 58.315 57.345 0.064 0.000 1.251 47 W CB -0.973 28.529 29.460 0.071 0.000 1.136 47 W HN 0.320 nan 8.180 nan 0.000 0.526 48 A N -0.455 122.520 122.820 0.259 0.000 2.208 48 A HA 0.043 4.358 4.320 -0.009 0.000 0.209 48 A C 1.267 178.918 177.584 0.112 0.000 1.161 48 A CA 0.542 52.673 52.037 0.157 0.000 0.782 48 A CB -0.492 18.578 19.000 0.118 0.000 0.816 48 A HN -0.009 nan 8.150 nan 0.000 0.477 49 S N 0.246 116.017 115.700 0.119 0.000 2.513 49 S HA 0.316 4.780 4.470 -0.009 0.000 0.276 49 S C 1.157 175.813 174.600 0.093 0.000 1.254 49 S CA 0.273 58.532 58.200 0.098 0.000 1.053 49 S CB 0.605 63.870 63.200 0.107 0.000 0.958 49 S HN 0.561 nan 8.310 nan 0.000 0.491 50 T N 1.912 116.513 114.554 0.078 0.000 3.092 50 T HA 0.400 4.745 4.350 -0.009 0.000 0.258 50 T C 0.869 175.613 174.700 0.073 0.000 1.031 50 T CA 0.016 62.157 62.100 0.068 0.000 0.925 50 T CB 0.107 69.008 68.868 0.055 0.000 1.036 50 T HN 0.572 nan 8.240 nan 0.000 0.544 51 G N 1.228 110.083 108.800 0.092 0.000 2.782 51 G HA2 0.626 4.580 3.960 -0.009 0.000 0.201 51 G HA3 0.626 4.580 3.960 -0.009 0.000 0.201 51 G C 0.054 175.012 174.900 0.098 0.000 1.374 51 G CA -0.619 44.548 45.100 0.112 0.000 1.039 51 G HN 0.602 nan 8.290 nan 0.000 0.576 52 A N -0.433 122.456 122.820 0.116 0.000 2.567 52 A HA 0.263 4.578 4.320 -0.009 0.000 0.240 52 A C 1.405 178.965 177.584 -0.039 0.000 1.053 52 A CA 0.173 52.216 52.037 0.011 0.000 0.755 52 A CB 0.148 19.110 19.000 -0.063 0.000 0.978 52 A HN 0.562 nan 8.150 nan 0.000 0.507 53 E N 1.992 122.156 120.200 -0.061 0.000 2.153 53 E HA -0.192 4.152 4.350 -0.009 0.000 0.194 53 E C 1.781 178.316 176.600 -0.109 0.000 0.988 53 E CA 1.368 57.736 56.400 -0.052 0.000 0.811 53 E CB -0.098 29.580 29.700 -0.037 0.000 0.746 53 E HN 0.848 nan 8.360 nan 0.000 0.466 54 K N 0.024 120.270 120.400 -0.256 0.000 2.044 54 K HA -0.203 4.112 4.320 -0.009 0.000 0.210 54 K C 1.829 178.286 176.600 -0.237 0.000 1.049 54 K CA 1.565 57.647 56.287 -0.341 0.000 0.927 54 K CB -0.084 32.056 32.500 -0.600 0.000 0.713 54 K HN 0.093 nan 8.250 nan 0.000 0.443 55 Y N 0.343 120.670 120.300 0.046 0.000 2.347 55 Y HA 0.070 4.615 4.550 -0.008 0.000 0.294 55 Y C 2.233 178.163 175.900 0.050 0.000 1.117 55 Y CA 0.614 58.748 58.100 0.056 0.000 1.184 55 Y CB -0.487 38.014 38.460 0.068 0.000 1.047 55 Y HN 0.022 nan 8.280 nan 0.000 0.546 56 K N 0.714 121.204 120.400 0.149 0.000 2.032 56 K HA -0.247 4.068 4.320 -0.009 0.000 0.209 56 K C 1.717 178.361 176.600 0.073 0.000 1.048 56 K CA 2.142 58.493 56.287 0.106 0.000 0.927 56 K CB -0.305 32.248 32.500 0.088 0.000 0.712 56 K HN 0.245 nan 8.250 nan 0.000 0.441 57 D N 0.234 120.662 120.400 0.046 0.000 2.117 57 D HA -0.177 4.458 4.640 -0.009 0.000 0.198 57 D C 1.974 178.294 176.300 0.033 0.000 0.982 57 D CA 0.761 54.778 54.000 0.029 0.000 0.828 57 D CB -0.026 40.778 40.800 0.006 0.000 0.967 57 D HN 0.191 nan 8.370 nan 0.000 0.464 58 L N 0.161 121.415 121.223 0.053 0.000 2.013 58 L HA -0.131 4.204 4.340 -0.009 0.000 0.212 58 L C 2.174 179.077 176.870 0.055 0.000 1.073 58 L CA 1.567 56.437 54.840 0.050 0.000 0.753 58 L CB -0.501 41.622 42.059 0.107 0.000 0.890 58 L HN 0.188 nan 8.230 nan 0.000 0.432 59 L N -1.438 119.842 121.223 0.095 0.000 2.046 59 L HA -0.238 4.097 4.340 -0.009 0.000 0.208 59 L C 2.455 179.353 176.870 0.047 0.000 1.077 59 L CA 1.326 56.215 54.840 0.083 0.000 0.747 59 L CB -0.546 41.559 42.059 0.075 0.000 0.896 59 L HN 0.299 nan 8.230 nan 0.000 0.432 60 L N -0.833 120.397 121.223 0.012 0.000 2.093 60 L HA -0.182 4.153 4.340 -0.009 0.000 0.208 60 L C 2.242 179.126 176.870 0.024 0.000 1.085 60 L CA 0.816 55.648 54.840 -0.014 0.000 0.755 60 L CB -0.666 41.383 42.059 -0.016 0.000 0.904 60 L HN 0.250 nan 8.230 nan 0.000 0.435 61 D N -0.158 120.255 120.400 0.021 0.000 2.092 61 D HA -0.162 4.473 4.640 -0.009 0.000 0.193 61 D C 2.178 178.488 176.300 0.018 0.000 0.994 61 D CA 1.967 55.979 54.000 0.021 0.000 0.828 61 D CB -0.234 40.568 40.800 0.003 0.000 0.963 61 D HN 0.266 nan 8.370 nan 0.000 0.450 62 T N -0.287 114.260 114.554 -0.012 0.000 2.851 62 T HA -0.006 4.339 4.350 -0.009 0.000 0.262 62 T C 2.013 176.782 174.700 0.115 0.000 1.043 62 T CA 1.213 63.276 62.100 -0.061 0.000 1.140 62 T CB -0.575 68.139 68.868 -0.256 0.000 0.872 62 T HN 0.230 nan 8.240 nan 0.000 0.446 63 G N 1.413 110.329 108.800 0.195 0.000 2.442 63 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.219 63 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.219 63 G C 1.684 176.623 174.900 0.066 0.000 1.141 63 G CA 1.467 46.656 45.100 0.149 0.000 0.763 63 G HN 0.449 nan 8.290 nan 0.000 0.554 64 T N 0.176 114.791 114.554 0.102 0.000 2.777 64 T HA -0.063 4.282 4.350 -0.009 0.000 0.266 64 T C 2.095 176.837 174.700 0.070 0.000 1.040 64 T CA 1.415 63.605 62.100 0.150 0.000 1.141 64 T CB -0.132 68.865 68.868 0.215 0.000 0.868 64 T HN 0.538 nan 8.240 nan 0.000 0.444 65 E N 0.758 120.976 120.200 0.029 0.000 2.085 65 E HA -0.201 4.144 4.350 -0.009 0.000 0.194 65 E C 2.085 178.535 176.600 -0.250 0.000 0.994 65 E CA 1.034 57.402 56.400 -0.053 0.000 0.801 65 E CB 0.065 29.758 29.700 -0.013 0.000 0.743 65 E HN 0.344 nan 8.360 nan 0.000 0.453 66 E N 0.224 120.324 120.200 -0.167 0.000 2.153 66 E HA -0.211 4.134 4.350 -0.009 0.000 0.194 66 E C 1.903 178.450 176.600 -0.088 0.000 0.988 66 E CA 0.870 57.168 56.400 -0.169 0.000 0.811 66 E CB -0.286 29.395 29.700 -0.033 0.000 0.746 66 E HN 0.320 nan 8.360 nan 0.000 0.466 67 M N 0.916 120.482 119.600 -0.058 0.000 2.149 67 M HA -0.097 4.378 4.480 -0.009 0.000 0.261 67 M C 2.057 178.375 176.300 0.031 0.000 1.064 67 M CA 1.529 56.808 55.300 -0.035 0.000 1.102 67 M CB -0.371 32.196 32.600 -0.054 0.000 1.369 67 M HN 0.078 nan 8.290 nan 0.000 0.408 68 A N -1.228 121.624 122.820 0.053 0.000 1.933 68 A HA -0.200 4.115 4.320 -0.009 0.000 0.218 68 A C 1.941 179.686 177.584 0.268 0.000 1.175 68 A CA 1.944 54.073 52.037 0.153 0.000 0.628 68 A CB -1.279 17.830 19.000 0.180 0.000 0.814 68 A HN 0.772 nan 8.150 nan 0.000 0.444 69 H N -1.391 117.764 119.070 0.142 0.000 2.395 69 H HA -0.043 4.508 4.556 -0.009 0.000 0.299 69 H C 2.118 177.500 175.328 0.090 0.000 1.070 69 H CA 0.755 56.889 56.048 0.143 0.000 1.356 69 H CB 0.024 29.883 29.762 0.162 0.000 1.401 69 H HN 0.293 nan 8.280 nan 0.000 0.524 70 V N 1.275 121.283 119.914 0.158 0.000 2.282 70 V HA -0.300 3.815 4.120 -0.009 0.000 0.249 70 V C 2.392 178.521 176.094 0.059 0.000 1.057 70 V CA 2.219 64.555 62.300 0.059 0.000 1.032 70 V CB -0.454 31.351 31.823 -0.029 0.000 0.645 70 V HN 0.498 nan 8.190 nan 0.000 0.447 71 E N -0.465 119.780 120.200 0.076 0.000 2.085 71 E HA -0.263 4.082 4.350 -0.009 0.000 0.194 71 E C 2.244 178.900 176.600 0.093 0.000 0.994 71 E CA 1.763 58.209 56.400 0.076 0.000 0.801 71 E CB -0.161 29.606 29.700 0.112 0.000 0.743 71 E HN 0.570 nan 8.360 nan 0.000 0.453 72 M N 0.297 119.978 119.600 0.135 0.000 2.086 72 M HA -0.179 4.296 4.480 -0.009 0.000 0.261 72 M C 2.206 178.573 176.300 0.111 0.000 1.067 72 M CA 1.138 56.518 55.300 0.133 0.000 1.116 72 M CB -0.177 32.521 32.600 0.164 0.000 1.348 72 M HN 0.213 nan 8.290 nan 0.000 0.407 73 I N -0.253 120.380 120.570 0.106 0.000 2.226 73 I HA -0.212 3.953 4.170 -0.009 0.000 0.245 73 I C 2.436 178.587 176.117 0.057 0.000 1.100 73 I CA 1.394 62.745 61.300 0.084 0.000 1.374 73 I CB -1.586 36.464 38.000 0.083 0.000 1.057 73 I HN 0.243 nan 8.210 nan 0.000 0.413 74 S N 0.700 116.421 115.700 0.036 0.000 2.359 74 S HA -0.190 4.274 4.470 -0.009 0.000 0.224 74 S C 2.079 176.673 174.600 -0.010 0.000 1.035 74 S CA 2.144 60.344 58.200 0.000 0.000 1.018 74 S CB -0.505 62.684 63.200 -0.018 0.000 0.876 74 S HN 0.492 nan 8.310 nan 0.000 0.448 75 T N 2.047 116.608 114.554 0.011 0.000 2.708 75 T HA -0.106 4.239 4.350 -0.009 0.000 0.266 75 T C 1.864 176.604 174.700 0.066 0.000 1.037 75 T CA 1.672 63.765 62.100 -0.011 0.000 1.146 75 T CB -0.351 68.547 68.868 0.050 0.000 0.865 75 T HN 0.281 nan 8.240 nan 0.000 0.435 76 M N 1.007 120.691 119.600 0.139 0.000 2.086 76 M HA 0.023 4.498 4.480 -0.009 0.000 0.261 76 M C 1.904 178.274 176.300 0.118 0.000 1.067 76 M CA 1.482 56.891 55.300 0.183 0.000 1.116 76 M CB -0.689 31.987 32.600 0.127 0.000 1.348 76 M HN 0.230 nan 8.290 nan 0.000 0.407 77 I N -0.356 120.243 120.570 0.048 0.000 2.208 77 I HA -0.233 3.932 4.170 -0.009 0.000 0.245 77 I C 2.404 178.488 176.117 -0.055 0.000 1.097 77 I CA 1.445 62.739 61.300 -0.010 0.000 1.363 77 I CB -1.235 36.750 38.000 -0.026 0.000 1.051 77 I HN 0.521 nan 8.210 nan 0.000 0.413 78 G N -0.082 108.674 108.800 -0.074 0.000 2.446 78 G HA2 -0.279 3.675 3.960 -0.009 0.000 0.217 78 G HA3 -0.279 3.675 3.960 -0.009 0.000 0.217 78 G C 1.479 176.335 174.900 -0.073 0.000 1.168 78 G CA 0.718 45.745 45.100 -0.122 0.000 0.771 78 G HN 0.254 nan 8.290 nan 0.000 0.551 79 Y N 0.608 120.890 120.300 -0.030 0.000 2.181 79 Y HA 0.016 4.561 4.550 -0.009 0.000 0.288 79 Y C 2.800 178.686 175.900 -0.023 0.000 1.146 79 Y CA 0.822 58.909 58.100 -0.021 0.000 1.164 79 Y CB -0.431 38.021 38.460 -0.013 0.000 0.982 79 Y HN 0.071 nan 8.280 nan 0.000 0.515 80 L N -0.771 120.533 121.223 0.136 0.000 2.275 80 L HA -0.199 4.135 4.340 -0.009 0.000 0.215 80 L C 1.777 178.662 176.870 0.025 0.000 1.119 80 L CA 0.888 55.766 54.840 0.064 0.000 0.790 80 L CB -0.439 41.645 42.059 0.042 0.000 0.919 80 L HN 0.258 nan 8.230 nan 0.000 0.443 81 L N -0.741 120.475 121.223 -0.013 0.000 2.599 81 L HA 0.021 4.356 4.340 -0.009 0.000 0.230 81 L C 0.707 177.588 176.870 0.017 0.000 1.141 81 L CA -0.110 54.709 54.840 -0.034 0.000 0.877 81 L CB -0.221 41.758 42.059 -0.133 0.000 1.009 81 L HN 0.195 nan 8.230 nan 0.000 0.447 82 E N 1.211 121.436 120.200 0.041 0.000 2.465 82 E HA -0.114 4.230 4.350 -0.009 0.000 0.260 82 E C -0.059 176.580 176.600 0.065 0.000 0.980 82 E CA 0.171 56.606 56.400 0.058 0.000 0.927 82 E CB 0.246 29.995 29.700 0.082 0.000 0.934 82 E HN 0.169 nan 8.360 nan 0.000 0.459 83 D N -0.255 120.193 120.400 0.079 0.000 3.059 83 D HA -0.214 4.421 4.640 -0.009 0.000 0.220 83 D C -0.164 176.192 176.300 0.094 0.000 1.169 83 D CA 1.102 55.153 54.000 0.084 0.000 0.902 83 D CB -1.407 39.425 40.800 0.053 0.000 1.116 83 D HN 0.532 nan 8.370 nan 0.000 0.417 84 A N 0.941 123.834 122.820 0.121 0.000 2.498 84 A HA 0.423 4.738 4.320 -0.009 0.000 0.239 84 A C -1.694 175.997 177.584 0.178 0.000 1.068 84 A CA -0.589 51.525 52.037 0.129 0.000 0.766 84 A CB 0.265 19.343 19.000 0.130 0.000 1.003 84 A HN -0.008 nan 8.150 nan 0.000 0.497 85 P HA 0.311 nan 4.420 nan 0.000 0.275 85 P C -0.453 176.922 177.300 0.125 0.000 1.227 85 P CA 0.147 63.260 63.100 0.021 0.000 0.781 85 P CB 0.506 32.203 31.700 -0.005 0.000 0.906 86 F N -0.185 119.780 119.950 0.025 0.000 3.021 86 F HA 0.603 5.124 4.527 -0.008 0.000 0.376 86 F C 0.165 175.978 175.800 0.020 0.000 1.075 86 F CA -0.286 57.731 58.000 0.027 0.000 1.073 86 F CB 0.176 39.195 39.000 0.032 0.000 1.243 86 F HN 0.460 nan 8.300 nan 0.000 0.540 87 G N 0.140 108.774 108.800 -0.276 0.000 2.663 87 G HA2 0.463 4.418 3.960 -0.009 0.000 0.299 87 G HA3 0.463 4.418 3.960 -0.009 0.000 0.299 87 G C -2.578 172.240 174.900 -0.137 0.000 1.372 87 G CA -1.210 43.813 45.100 -0.128 0.000 0.781 87 G HN -0.315 nan 8.290 nan 0.000 0.491 88 P HA -0.090 nan 4.420 nan 0.000 0.216 88 P C 1.441 178.693 177.300 -0.081 0.000 1.150 88 P CA 1.515 64.580 63.100 -0.060 0.000 0.843 88 P CB 0.320 32.001 31.700 -0.032 0.000 0.787 89 E N -0.193 119.941 120.200 -0.109 0.000 2.118 89 E HA -0.220 4.125 4.350 -0.009 0.000 0.195 89 E C 1.274 177.803 176.600 -0.119 0.000 0.992 89 E CA 1.304 57.641 56.400 -0.105 0.000 0.804 89 E CB -0.332 29.300 29.700 -0.114 0.000 0.741 89 E HN 0.235 nan 8.360 nan 0.000 0.458 90 D N 0.491 120.786 120.400 -0.175 0.000 2.149 90 D HA -0.123 4.512 4.640 -0.009 0.000 0.201 90 D C 2.159 178.405 176.300 -0.090 0.000 0.972 90 D CA 0.734 54.643 54.000 -0.152 0.000 0.835 90 D CB -0.079 40.592 40.800 -0.216 0.000 0.966 90 D HN 0.320 nan 8.370 nan 0.000 0.476 91 L N 0.659 121.835 121.223 -0.079 0.000 2.156 91 L HA -0.096 4.239 4.340 -0.009 0.000 0.208 91 L C 2.404 179.252 176.870 -0.038 0.000 1.095 91 L CA 0.881 55.693 54.840 -0.047 0.000 0.770 91 L CB -0.183 41.854 42.059 -0.036 0.000 0.914 91 L HN -0.080 nan 8.230 nan 0.000 0.439 92 K N -0.056 120.319 120.400 -0.042 0.000 2.057 92 K HA -0.186 4.129 4.320 -0.009 0.000 0.206 92 K C 2.256 178.838 176.600 -0.030 0.000 1.050 92 K CA 1.079 57.347 56.287 -0.032 0.000 0.935 92 K CB -0.104 32.376 32.500 -0.033 0.000 0.715 92 K HN 0.165 nan 8.250 nan 0.000 0.439 93 R N 0.672 121.149 120.500 -0.038 0.000 2.092 93 R HA -0.116 4.219 4.340 -0.009 0.000 0.231 93 R C -0.175 176.110 176.300 -0.025 0.000 1.119 93 R CA 1.525 57.606 56.100 -0.032 0.000 0.970 93 R CB 0.272 30.548 30.300 -0.040 0.000 0.864 93 R HN 0.005 nan 8.270 nan 0.000 0.440 94 D N -1.665 118.719 120.400 -0.026 0.000 2.319 94 D HA 0.177 4.812 4.640 -0.009 0.000 0.237 94 D C -2.285 174.004 176.300 -0.018 0.000 1.353 94 D CA -1.930 52.059 54.000 -0.019 0.000 0.992 94 D CB 1.849 42.640 40.800 -0.016 0.000 1.368 94 D HN -0.150 nan 8.370 nan 0.000 0.564 95 P HA -0.126 nan 4.420 nan 0.000 0.221 95 P C 1.341 178.637 177.300 -0.007 0.000 1.145 95 P CA 1.002 64.095 63.100 -0.012 0.000 0.795 95 P CB 0.225 31.920 31.700 -0.009 0.000 0.775 96 S N -0.917 114.780 115.700 -0.005 0.000 2.474 96 S HA -0.075 4.390 4.470 -0.009 0.000 0.235 96 S C 1.750 176.351 174.600 0.001 0.000 0.997 96 S CA 0.697 58.896 58.200 -0.001 0.000 0.949 96 S CB -1.567 61.633 63.200 -0.001 0.000 0.766 96 S HN 0.118 nan 8.310 nan 0.000 0.517 97 L N 1.026 122.247 121.223 -0.003 0.000 2.549 97 L HA 0.004 4.338 4.340 -0.009 0.000 0.230 97 L C 2.926 179.799 176.870 0.005 0.000 1.162 97 L CA 0.650 55.490 54.840 0.000 0.000 0.834 97 L CB -0.793 41.261 42.059 -0.009 0.000 0.947 97 L HN 0.470 nan 8.230 nan 0.000 0.452 98 A N -0.075 122.747 122.820 0.003 0.000 1.940 98 A HA -0.210 4.105 4.320 -0.009 0.000 0.219 98 A C 2.392 179.985 177.584 0.015 0.000 1.176 98 A CA 2.371 54.413 52.037 0.008 0.000 0.631 98 A CB -0.718 18.285 19.000 0.005 0.000 0.814 98 A HN 0.376 nan 8.150 nan 0.000 0.446 99 T N -0.379 114.184 114.554 0.014 0.000 2.777 99 T HA -0.104 4.241 4.350 -0.009 0.000 0.266 99 T C 2.027 176.742 174.700 0.024 0.000 1.040 99 T CA 1.843 63.953 62.100 0.017 0.000 1.141 99 T CB -0.533 68.343 68.868 0.014 0.000 0.868 99 T HN 0.560 nan 8.240 nan 0.000 0.444 100 T N 2.456 117.025 114.554 0.025 0.000 2.684 100 T HA -0.059 4.285 4.350 -0.009 0.000 0.267 100 T C 2.075 176.803 174.700 0.047 0.000 1.036 100 T CA 1.257 63.378 62.100 0.035 0.000 1.148 100 T CB -0.404 68.484 68.868 0.033 0.000 0.863 100 T HN 0.311 nan 8.240 nan 0.000 0.436 101 M N 0.915 120.541 119.600 0.044 0.000 2.108 101 M HA -0.102 4.372 4.480 -0.009 0.000 0.261 101 M C 2.810 179.141 176.300 0.052 0.000 1.066 101 M CA 1.676 57.010 55.300 0.056 0.000 1.107 101 M CB -0.515 32.113 32.600 0.046 0.000 1.356 101 M HN 0.319 nan 8.290 nan 0.000 0.406 102 A N 0.222 123.066 122.820 0.039 0.000 1.978 102 A HA -0.071 4.244 4.320 -0.009 0.000 0.220 102 A C 2.253 179.859 177.584 0.037 0.000 1.170 102 A CA 1.904 53.961 52.037 0.034 0.000 0.636 102 A CB -1.283 17.733 19.000 0.026 0.000 0.810 102 A HN 0.588 nan 8.150 nan 0.000 0.448 103 G N -1.651 107.173 108.800 0.041 0.000 2.880 103 G HA2 0.296 4.250 3.960 -0.009 0.000 0.209 103 G HA3 0.296 4.250 3.960 -0.009 0.000 0.209 103 G C 0.689 175.623 174.900 0.057 0.000 1.157 103 G CA -0.187 44.940 45.100 0.044 0.000 0.779 103 G HN 0.445 nan 8.290 nan 0.000 0.539 104 M N 0.638 120.281 119.600 0.071 0.000 2.202 104 M HA 0.180 4.655 4.480 -0.009 0.000 0.316 104 M C -0.181 176.161 176.300 0.070 0.000 1.138 104 M CA -0.524 54.836 55.300 0.100 0.000 1.151 104 M CB 0.804 33.480 32.600 0.127 0.000 1.422 104 M HN -0.101 nan 8.290 nan 0.000 0.471 105 D N 1.908 122.344 120.400 0.060 0.000 2.339 105 D HA 0.143 4.777 4.640 -0.009 0.000 0.256 105 D C -1.876 174.427 176.300 0.005 0.000 1.214 105 D CA -1.820 52.149 54.000 -0.052 0.000 0.877 105 D CB 1.081 41.685 40.800 -0.328 0.000 1.111 105 D HN 0.181 nan 8.370 nan 0.000 0.478 106 P HA -0.121 nan 4.420 nan 0.000 0.218 106 P C 0.682 178.002 177.300 0.033 0.000 1.146 106 P CA 1.035 64.157 63.100 0.038 0.000 0.813 106 P CB 0.300 32.014 31.700 0.023 0.000 0.778 107 E N -2.076 118.127 120.200 0.005 0.000 2.358 107 E HA -0.137 4.208 4.350 -0.009 0.000 0.195 107 E C 1.725 178.403 176.600 0.130 0.000 1.010 107 E CA 0.297 56.706 56.400 0.015 0.000 0.856 107 E CB -0.431 29.274 29.700 0.008 0.000 0.795 107 E HN 0.530 nan 8.360 nan 0.000 0.504 108 H N 0.312 119.451 119.070 0.115 0.000 2.319 108 H HA -0.138 4.412 4.556 -0.009 0.000 0.299 108 H C 2.659 178.018 175.328 0.052 0.000 1.092 108 H CA 1.704 57.826 56.048 0.122 0.000 1.302 108 H CB 0.235 30.043 29.762 0.076 0.000 1.373 108 H HN 0.143 nan 8.280 nan 0.000 0.497 109 S N 0.393 116.164 115.700 0.118 0.000 2.336 109 S HA -0.114 4.351 4.470 -0.009 0.000 0.216 109 S C 2.138 176.663 174.600 -0.124 0.000 1.032 109 S CA 0.827 58.980 58.200 -0.079 0.000 0.973 109 S CB -0.593 62.527 63.200 -0.133 0.000 0.888 109 S HN 0.230 nan 8.310 nan 0.000 0.455 110 L N 1.764 122.944 121.223 -0.072 0.000 2.017 110 L HA 0.087 4.422 4.340 -0.009 0.000 0.208 110 L C 2.374 179.168 176.870 -0.127 0.000 1.073 110 L CA 1.590 56.377 54.840 -0.089 0.000 0.745 110 L CB -0.612 41.419 42.059 -0.047 0.000 0.894 110 L HN 0.291 nan 8.230 nan 0.000 0.432 111 V N -1.304 118.502 119.914 -0.181 0.000 2.575 111 V HA -0.092 4.023 4.120 -0.009 0.000 0.242 111 V C 2.004 177.838 176.094 -0.434 0.000 1.045 111 V CA 1.251 63.333 62.300 -0.363 0.000 1.065 111 V CB -0.613 30.878 31.823 -0.553 0.000 0.717 111 V HN 0.497 nan 8.190 nan 0.000 0.467 112 H N -0.148 118.918 119.070 -0.006 0.000 2.652 112 H HA 0.321 4.872 4.556 -0.009 0.000 0.274 112 H C 1.790 177.096 175.328 -0.037 0.000 1.021 112 H CA 0.732 56.778 56.048 -0.003 0.000 1.187 112 H CB 0.540 30.329 29.762 0.046 0.000 1.505 112 H HN 0.484 nan 8.280 nan 0.000 0.530 113 G N 1.850 110.645 108.800 -0.008 0.000 2.246 113 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.273 113 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.273 113 G C 0.440 175.302 174.900 -0.064 0.000 1.055 113 G CA 0.274 45.330 45.100 -0.074 0.000 0.851 113 G HN 0.521 nan 8.290 nan 0.000 0.500 114 L N -2.108 119.090 121.223 -0.041 0.000 3.601 114 L HA -0.193 4.142 4.340 -0.009 0.000 0.469 114 L C 0.187 177.023 176.870 -0.056 0.000 1.294 114 L CA 0.855 55.669 54.840 -0.042 0.000 0.829 114 L CB -1.539 40.492 42.059 -0.047 0.000 1.628 114 L HN 0.626 nan 8.230 nan 0.000 0.868 115 N N -0.369 118.321 118.700 -0.017 0.000 2.455 115 N HA 0.727 5.461 4.740 -0.009 0.000 0.278 115 N C -0.032 175.432 175.510 -0.078 0.000 1.291 115 N CA -0.020 52.996 53.050 -0.056 0.000 0.780 115 N CB 1.653 40.130 38.487 -0.017 0.000 1.520 115 N HN 0.224 nan 8.380 nan 0.000 0.486 116 A N 0.555 123.302 122.820 -0.121 0.000 2.466 116 A HA 0.341 4.656 4.320 -0.009 0.000 0.238 116 A C 0.764 178.192 177.584 -0.260 0.000 1.074 116 A CA 0.055 52.035 52.037 -0.094 0.000 0.774 116 A CB -0.114 18.843 19.000 -0.071 0.000 1.015 116 A HN 0.659 nan 8.150 nan 0.000 0.498 117 S N 0.380 115.946 115.700 -0.224 0.000 2.758 117 S HA 0.560 5.024 4.470 -0.009 0.000 0.292 117 S C -0.036 174.486 174.600 -0.130 0.000 1.131 117 S CA -0.488 57.471 58.200 -0.401 0.000 0.997 117 S CB 0.997 64.056 63.200 -0.235 0.000 1.111 117 S HN 1.064 nan 8.310 nan 0.000 0.552 118 L N 1.687 122.873 121.223 -0.061 0.000 2.984 118 L HA 0.521 4.856 4.340 -0.009 0.000 0.246 118 L C -0.780 176.158 176.870 0.114 0.000 1.268 118 L CA -0.151 54.700 54.840 0.020 0.000 1.054 118 L CB -1.204 40.860 42.059 0.008 0.000 1.393 118 L HN 0.538 nan 8.230 nan 0.000 0.532 119 N N -0.461 118.291 118.700 0.088 0.000 2.518 119 N HA 0.328 5.063 4.740 -0.009 0.000 0.284 119 N C -0.242 175.337 175.510 0.115 0.000 1.230 119 N CA -0.573 52.546 53.050 0.116 0.000 0.941 119 N CB 0.750 39.281 38.487 0.072 0.000 1.219 119 N HN 0.213 nan 8.380 nan 0.000 0.560 120 N N -0.314 118.457 118.700 0.119 0.000 2.366 120 N HA 0.284 5.018 4.740 -0.009 0.000 0.277 120 N C -2.186 173.357 175.510 0.056 0.000 1.275 120 N CA -1.172 51.937 53.050 0.098 0.000 0.964 120 N CB -0.606 37.943 38.487 0.102 0.000 1.167 120 N HN 0.137 nan 8.380 nan 0.000 0.568 121 P HA -0.020 nan 4.420 nan 0.000 0.221 121 P C 0.020 177.326 177.300 0.010 0.000 1.145 121 P CA 1.173 64.292 63.100 0.032 0.000 0.795 121 P CB 0.084 31.812 31.700 0.046 0.000 0.775 122 N N -1.500 117.212 118.700 0.020 0.000 2.235 122 N HA 0.131 4.866 4.740 -0.009 0.000 0.209 122 N C 1.164 176.680 175.510 0.010 0.000 1.122 122 N CA 0.732 53.791 53.050 0.014 0.000 0.845 122 N CB 0.099 38.599 38.487 0.022 0.000 1.004 122 N HN 0.071 nan 8.380 nan 0.000 0.499 123 G N 0.318 109.122 108.800 0.007 0.000 2.162 123 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.260 123 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.260 123 G C 0.247 175.166 174.900 0.032 0.000 0.976 123 G CA 0.271 45.378 45.100 0.012 0.000 0.655 123 G HN 0.572 nan 8.290 nan 0.000 0.533 124 A N 0.213 123.059 122.820 0.044 0.000 2.354 124 A HA 0.838 5.153 4.320 -0.009 0.000 0.281 124 A C 0.953 178.581 177.584 0.075 0.000 1.174 124 A CA 0.868 52.933 52.037 0.046 0.000 0.828 124 A CB 0.488 19.517 19.000 0.050 0.000 1.099 124 A HN 2.087 nan 8.150 nan 0.000 0.516 125 A N 2.591 125.441 122.820 0.051 0.000 2.511 125 A HA 0.322 4.637 4.320 -0.009 0.000 0.242 125 A C 0.093 177.738 177.584 0.101 0.000 1.069 125 A CA -0.212 51.875 52.037 0.082 0.000 0.763 125 A CB -0.188 18.837 19.000 0.041 0.000 1.001 125 A HN 1.097 nan 8.150 nan 0.000 0.498 126 W N 3.261 124.585 121.300 0.038 0.000 2.231 126 W HA 0.330 4.985 4.660 -0.007 0.000 0.341 126 W C 0.310 176.751 176.519 -0.130 0.000 1.298 126 W CA 1.282 58.666 57.345 0.065 0.000 1.266 126 W CB 0.326 29.845 29.460 0.099 0.000 1.172 126 W HN 0.897 nan 8.180 nan 0.000 0.568 127 N N 3.057 121.046 118.700 -1.185 0.000 2.416 127 N HA 0.568 5.303 4.740 -0.009 0.000 0.276 127 N C -0.126 174.459 175.510 -1.542 0.000 1.261 127 N CA -0.324 52.096 53.050 -1.050 0.000 0.790 127 N CB 1.365 39.437 38.487 -0.692 0.000 1.554 127 N HN 0.378 nan 8.380 nan 0.000 0.481 128 A N 0.406 122.738 122.820 -0.813 0.000 2.121 128 A HA 0.112 4.427 4.320 -0.009 0.000 0.218 128 A C 1.861 179.173 177.584 -0.452 0.000 1.154 128 A CA 1.367 53.086 52.037 -0.529 0.000 0.679 128 A CB -1.425 17.484 19.000 -0.153 0.000 0.795 128 A HN 0.854 nan 8.150 nan 0.000 0.458 129 G N -1.524 106.961 108.800 -0.525 0.000 2.498 129 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.219 129 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.219 129 G C 1.166 175.888 174.900 -0.298 0.000 1.119 129 G CA 0.934 45.807 45.100 -0.378 0.000 0.766 129 G HN 0.564 nan 8.290 nan 0.000 0.552 130 Y N 0.166 120.178 120.300 -0.479 0.000 2.509 130 Y HA 0.179 4.724 4.550 -0.009 0.000 0.293 130 Y C 1.391 177.155 175.900 -0.226 0.000 1.133 130 Y CA -1.015 56.829 58.100 -0.427 0.000 1.283 130 Y CB -0.500 37.622 38.460 -0.564 0.000 1.001 130 Y HN -0.079 nan 8.280 nan 0.000 0.555 131 V N 0.574 120.454 119.914 -0.057 0.000 2.509 131 V HA 0.286 4.401 4.120 -0.009 0.000 0.284 131 V C 0.240 176.206 176.094 -0.214 0.000 1.047 131 V CA -0.546 61.736 62.300 -0.031 0.000 0.952 131 V CB 1.524 33.379 31.823 0.053 0.000 0.988 131 V HN 0.014 nan 8.190 nan 0.000 0.469 132 T N 3.503 117.771 114.554 -0.475 0.000 2.792 132 T HA 0.551 4.896 4.350 -0.009 0.000 0.280 132 T C -0.367 174.104 174.700 -0.382 0.000 0.990 132 T CA -0.500 61.242 62.100 -0.597 0.000 0.960 132 T CB 1.255 69.372 68.868 -1.251 0.000 0.939 132 T HN 0.835 nan 8.240 nan 0.000 0.439 133 S N 0.854 116.428 115.700 -0.210 0.000 2.673 133 S HA 0.331 4.796 4.470 -0.009 0.000 0.256 133 S C 0.800 175.349 174.600 -0.085 0.000 1.141 133 S CA -0.690 57.445 58.200 -0.109 0.000 1.109 133 S CB 1.086 64.267 63.200 -0.032 0.000 1.101 133 S HN 0.613 nan 8.310 nan 0.000 0.471 134 S N 1.805 117.452 115.700 -0.088 0.000 2.503 134 S HA 0.495 4.959 4.470 -0.009 0.000 0.215 134 S C 1.660 176.232 174.600 -0.047 0.000 1.003 134 S CA 0.669 58.827 58.200 -0.071 0.000 0.910 134 S CB -0.251 62.901 63.200 -0.079 0.000 0.790 134 S HN 2.208 nan 8.310 nan 0.000 0.514 135 G N 1.582 110.360 108.800 -0.037 0.000 2.234 135 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.235 135 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.235 135 G C -0.065 174.805 174.900 -0.050 0.000 0.997 135 G CA 0.091 45.174 45.100 -0.028 0.000 0.623 135 G HN 0.682 nan 8.290 nan 0.000 0.514 136 N N 0.796 119.455 118.700 -0.068 0.000 2.469 136 N HA 0.493 5.228 4.740 -0.009 0.000 0.253 136 N C 1.349 176.804 175.510 -0.091 0.000 0.970 136 N CA -0.522 52.466 53.050 -0.103 0.000 0.940 136 N CB 1.129 39.551 38.487 -0.110 0.000 1.128 136 N HN 0.188 nan 8.380 nan 0.000 0.503 137 L N 2.855 124.018 121.223 -0.101 0.000 2.478 137 L HA -0.008 4.327 4.340 -0.009 0.000 0.223 137 L C 1.896 178.708 176.870 -0.098 0.000 1.140 137 L CA 0.293 55.082 54.840 -0.084 0.000 0.842 137 L CB 0.103 42.123 42.059 -0.066 0.000 0.953 137 L HN 0.367 nan 8.230 nan 0.000 0.452 138 V N 0.234 120.086 119.914 -0.103 0.000 2.270 138 V HA -0.267 3.847 4.120 -0.009 0.000 0.245 138 V C 2.807 178.880 176.094 -0.035 0.000 1.043 138 V CA 1.866 64.131 62.300 -0.059 0.000 1.014 138 V CB -0.998 30.803 31.823 -0.036 0.000 0.645 138 V HN 0.471 nan 8.190 nan 0.000 0.447 139 A N 0.300 123.098 122.820 -0.036 0.000 1.877 139 A HA -0.247 4.068 4.320 -0.009 0.000 0.216 139 A C 1.953 179.552 177.584 0.026 0.000 1.186 139 A CA 2.192 54.227 52.037 -0.003 0.000 0.620 139 A CB -0.680 18.311 19.000 -0.016 0.000 0.822 139 A HN 0.545 nan 8.150 nan 0.000 0.443 140 D N -0.832 119.565 120.400 -0.004 0.000 2.234 140 D HA -0.049 4.586 4.640 -0.009 0.000 0.205 140 D C 1.924 178.234 176.300 0.017 0.000 0.962 140 D CA 0.693 54.712 54.000 0.030 0.000 0.855 140 D CB -0.249 40.537 40.800 -0.023 0.000 0.951 140 D HN 0.247 nan 8.370 nan 0.000 0.500 141 M N 0.259 119.823 119.600 -0.059 0.000 2.175 141 M HA -0.042 4.433 4.480 -0.009 0.000 0.264 141 M C 2.008 178.269 176.300 -0.065 0.000 1.063 141 M CA 1.064 56.292 55.300 -0.121 0.000 1.119 141 M CB -0.610 31.930 32.600 -0.100 0.000 1.377 141 M HN 0.016 nan 8.290 nan 0.000 0.415 142 R N -0.780 119.718 120.500 -0.003 0.000 2.083 142 R HA -0.176 4.158 4.340 -0.009 0.000 0.237 142 R C 2.139 178.459 176.300 0.033 0.000 1.137 142 R CA 1.623 57.734 56.100 0.018 0.000 0.951 142 R CB -0.732 29.590 30.300 0.036 0.000 0.851 142 R HN 0.268 nan 8.270 nan 0.000 0.434 143 F N 2.508 122.439 119.950 -0.033 0.000 2.126 143 F HA -0.235 4.288 4.527 -0.006 0.000 0.299 143 F C 1.738 177.541 175.800 0.006 0.000 1.096 143 F CA 1.579 59.592 58.000 0.021 0.000 1.255 143 F CB -0.173 38.857 39.000 0.049 0.000 0.997 143 F HN -0.035 nan 8.300 nan 0.000 0.479 144 N N 0.475 119.130 118.700 -0.074 0.000 2.188 144 N HA -0.145 4.589 4.740 -0.009 0.000 0.184 144 N C 2.076 177.469 175.510 -0.195 0.000 1.018 144 N CA 1.661 54.523 53.050 -0.313 0.000 0.858 144 N CB -0.835 36.950 38.487 -1.170 0.000 0.989 144 N HN 0.270 nan 8.380 nan 0.000 0.426 145 V N 0.908 120.760 119.914 -0.103 0.000 2.332 145 V HA -0.178 3.936 4.120 -0.009 0.000 0.248 145 V C 2.437 178.463 176.094 -0.112 0.000 1.055 145 V CA 1.203 63.505 62.300 0.004 0.000 1.038 145 V CB -0.574 31.256 31.823 0.012 0.000 0.651 145 V HN 0.069 nan 8.190 nan 0.000 0.450 146 V N -0.252 119.523 119.914 -0.233 0.000 2.343 146 V HA -0.229 3.886 4.120 -0.009 0.000 0.247 146 V C 2.701 178.439 176.094 -0.592 0.000 1.051 146 V CA 1.957 64.013 62.300 -0.407 0.000 1.036 146 V CB -0.825 30.745 31.823 -0.421 0.000 0.654 146 V HN 0.418 nan 8.190 nan 0.000 0.451 147 R N 0.279 120.465 120.500 -0.524 0.000 2.091 147 R HA -0.154 4.181 4.340 -0.009 0.000 0.238 147 R C 2.187 178.433 176.300 -0.090 0.000 1.136 147 R CA 1.663 57.599 56.100 -0.274 0.000 0.959 147 R CB -0.483 29.779 30.300 -0.064 0.000 0.856 147 R HN 0.550 nan 8.270 nan 0.000 0.437 148 E N -0.231 119.978 120.200 0.015 0.000 2.208 148 E HA -0.037 4.308 4.350 -0.009 0.000 0.193 148 E C 1.962 178.541 176.600 -0.035 0.000 0.988 148 E CA 0.757 57.213 56.400 0.093 0.000 0.828 148 E CB 0.036 29.864 29.700 0.214 0.000 0.763 148 E HN 0.237 nan 8.360 nan 0.000 0.478 149 S N 1.140 116.757 115.700 -0.138 0.000 2.357 149 S HA -0.082 4.383 4.470 -0.009 0.000 0.221 149 S C 1.754 176.216 174.600 -0.230 0.000 1.031 149 S CA 0.690 58.788 58.200 -0.170 0.000 0.982 149 S CB 0.014 63.096 63.200 -0.195 0.000 0.853 149 S HN 0.207 nan 8.310 nan 0.000 0.458 150 E N 1.828 121.781 120.200 -0.412 0.000 2.077 150 E HA -0.048 4.297 4.350 -0.009 0.000 0.193 150 E C 2.344 178.821 176.600 -0.205 0.000 0.989 150 E CA 1.087 57.202 56.400 -0.475 0.000 0.800 150 E CB -0.522 28.463 29.700 -1.192 0.000 0.746 150 E HN 0.466 nan 8.360 nan 0.000 0.452 151 A N 1.521 124.276 122.820 -0.108 0.000 1.877 151 A HA -0.196 4.119 4.320 -0.009 0.000 0.216 151 A C 2.238 179.823 177.584 0.001 0.000 1.186 151 A CA 1.749 53.799 52.037 0.022 0.000 0.620 151 A CB -0.513 18.544 19.000 0.095 0.000 0.822 151 A HN 0.121 nan 8.150 nan 0.000 0.443 152 R N -0.935 119.547 120.500 -0.029 0.000 2.148 152 R HA -0.076 4.259 4.340 -0.009 0.000 0.227 152 R C 2.003 178.277 176.300 -0.044 0.000 1.103 152 R CA 1.244 57.321 56.100 -0.039 0.000 0.983 152 R CB -0.342 29.924 30.300 -0.056 0.000 0.874 152 R HN 0.457 nan 8.270 nan 0.000 0.451 153 L N 1.241 122.429 121.223 -0.058 0.000 2.012 153 L HA -0.206 4.129 4.340 -0.009 0.000 0.210 153 L C 1.948 178.809 176.870 -0.014 0.000 1.073 153 L CA 1.842 56.654 54.840 -0.047 0.000 0.748 153 L CB -0.386 41.630 42.059 -0.072 0.000 0.891 153 L HN 0.214 nan 8.230 nan 0.000 0.431 154 Q N -1.284 118.516 119.800 -0.001 0.000 2.079 154 Q HA -0.157 4.178 4.340 -0.009 0.000 0.200 154 Q C 2.188 178.213 176.000 0.041 0.000 0.974 154 Q CA 1.774 57.596 55.803 0.031 0.000 0.840 154 Q CB -0.247 28.523 28.738 0.054 0.000 0.898 154 Q HN 0.467 nan 8.270 nan 0.000 0.430 155 V N 0.527 120.462 119.914 0.034 0.000 2.407 155 V HA -0.259 3.856 4.120 -0.009 0.000 0.248 155 V C 2.148 178.277 176.094 0.059 0.000 1.055 155 V CA 1.907 64.234 62.300 0.045 0.000 1.049 155 V CB -0.474 31.361 31.823 0.020 0.000 0.662 155 V HN 0.297 nan 8.190 nan 0.000 0.455 156 S N -0.455 115.259 115.700 0.023 0.000 2.368 156 S HA -0.187 4.278 4.470 -0.009 0.000 0.225 156 S C 2.097 176.745 174.600 0.080 0.000 1.030 156 S CA 1.452 59.665 58.200 0.021 0.000 0.999 156 S CB -0.291 62.892 63.200 -0.027 0.000 0.844 156 S HN 0.546 nan 8.310 nan 0.000 0.459 157 R N 0.802 121.337 120.500 0.060 0.000 2.073 157 R HA 0.015 4.349 4.340 -0.009 0.000 0.234 157 R C 2.247 178.599 176.300 0.086 0.000 1.134 157 R CA 1.145 57.285 56.100 0.066 0.000 0.952 157 R CB -0.600 29.727 30.300 0.045 0.000 0.850 157 R HN 0.336 nan 8.270 nan 0.000 0.433 158 L N -0.542 120.734 121.223 0.088 0.000 2.079 158 L HA -0.250 4.085 4.340 -0.009 0.000 0.210 158 L C 2.354 179.282 176.870 0.097 0.000 1.081 158 L CA 1.317 56.206 54.840 0.082 0.000 0.752 158 L CB -0.510 41.597 42.059 0.080 0.000 0.896 158 L HN 0.227 nan 8.230 nan 0.000 0.433 159 Y N 0.270 120.576 120.300 0.010 0.000 2.207 159 Y HA -0.272 4.272 4.550 -0.009 0.000 0.287 159 Y C 2.457 178.362 175.900 0.008 0.000 1.156 159 Y CA 1.801 59.906 58.100 0.008 0.000 1.182 159 Y CB 0.013 38.473 38.460 0.000 0.000 0.979 159 Y HN 0.049 nan 8.280 nan 0.000 0.521 160 S N -0.114 115.665 115.700 0.131 0.000 2.631 160 S HA 0.084 4.549 4.470 -0.009 0.000 0.217 160 S C 1.145 175.749 174.600 0.007 0.000 0.958 160 S CA 0.379 58.613 58.200 0.057 0.000 0.920 160 S CB -0.213 63.046 63.200 0.099 0.000 0.776 160 S HN 0.479 nan 8.310 nan 0.000 0.517 161 M N 0.514 120.112 119.600 -0.003 0.000 2.333 161 M HA 0.185 4.660 4.480 -0.009 0.000 0.257 161 M C 0.492 176.777 176.300 -0.024 0.000 1.078 161 M CA 0.220 55.519 55.300 -0.002 0.000 1.005 161 M CB 1.072 33.685 32.600 0.021 0.000 1.444 161 M HN 0.052 nan 8.290 nan 0.000 0.496 162 T N -0.433 114.080 114.554 -0.069 0.000 2.868 162 T HA 0.317 4.662 4.350 -0.009 0.000 0.306 162 T C -0.453 174.163 174.700 -0.140 0.000 1.224 162 T CA -0.479 61.571 62.100 -0.083 0.000 1.012 162 T CB 1.662 70.487 68.868 -0.073 0.000 1.221 162 T HN 0.268 nan 8.240 nan 0.000 0.499 163 E N 0.971 121.106 120.200 -0.107 0.000 2.538 163 E HA 0.126 4.471 4.350 -0.009 0.000 0.207 163 E C -0.447 176.093 176.600 -0.100 0.000 1.002 163 E CA -0.330 56.000 56.400 -0.117 0.000 0.952 163 E CB 0.530 30.186 29.700 -0.073 0.000 1.031 163 E HN 0.505 nan 8.360 nan 0.000 0.476 164 D N 1.814 122.161 120.400 -0.088 0.000 2.358 164 D HA -0.034 4.600 4.640 -0.009 0.000 0.258 164 D C 0.781 177.040 176.300 -0.068 0.000 1.223 164 D CA 0.231 54.193 54.000 -0.063 0.000 0.886 164 D CB 1.020 41.792 40.800 -0.046 0.000 1.120 164 D HN -0.070 nan 8.370 nan 0.000 0.482 165 E N 2.653 122.822 120.200 -0.051 0.000 2.268 165 E HA -0.065 4.280 4.350 -0.009 0.000 0.195 165 E C 1.787 178.381 176.600 -0.010 0.000 0.995 165 E CA 0.482 56.864 56.400 -0.031 0.000 0.836 165 E CB -0.097 29.593 29.700 -0.017 0.000 0.763 165 E HN 0.731 nan 8.360 nan 0.000 0.491 166 G N 0.819 109.604 108.800 -0.025 0.000 2.394 166 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.215 166 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.215 166 G C 1.820 176.721 174.900 0.002 0.000 1.165 166 G CA 0.737 45.822 45.100 -0.025 0.000 0.784 166 G HN 0.186 nan 8.290 nan 0.000 0.535 167 V N 0.825 120.735 119.914 -0.007 0.000 2.295 167 V HA -0.192 3.923 4.120 -0.009 0.000 0.246 167 V C 2.898 179.018 176.094 0.044 0.000 1.049 167 V CA 2.050 64.360 62.300 0.016 0.000 1.024 167 V CB -0.536 31.286 31.823 -0.002 0.000 0.648 167 V HN 0.292 nan 8.190 nan 0.000 0.447 168 R N -0.061 120.446 120.500 0.011 0.000 2.096 168 R HA -0.206 4.129 4.340 -0.009 0.000 0.235 168 R C 2.152 178.551 176.300 0.166 0.000 1.127 168 R CA 1.801 57.939 56.100 0.063 0.000 0.968 168 R CB -0.506 29.751 30.300 -0.071 0.000 0.861 168 R HN 0.595 nan 8.270 nan 0.000 0.440 169 D N 0.652 121.134 120.400 0.138 0.000 2.104 169 D HA -0.211 4.424 4.640 -0.009 0.000 0.194 169 D C 1.871 178.329 176.300 0.264 0.000 0.994 169 D CA 1.302 55.420 54.000 0.197 0.000 0.830 169 D CB 0.001 40.905 40.800 0.173 0.000 0.959 169 D HN 0.090 nan 8.370 nan 0.000 0.452 170 M N -0.377 119.363 119.600 0.232 0.000 2.086 170 M HA -0.148 4.326 4.480 -0.009 0.000 0.261 170 M C 2.027 178.428 176.300 0.168 0.000 1.067 170 M CA 1.291 56.738 55.300 0.245 0.000 1.116 170 M CB -0.095 32.611 32.600 0.177 0.000 1.348 170 M HN 0.115 nan 8.290 nan 0.000 0.407 171 L N -0.026 121.284 121.223 0.145 0.000 2.083 171 L HA -0.233 4.102 4.340 -0.009 0.000 0.209 171 L C 2.341 179.250 176.870 0.066 0.000 1.083 171 L CA 1.349 56.261 54.840 0.120 0.000 0.752 171 L CB -0.707 41.466 42.059 0.189 0.000 0.899 171 L HN 0.302 nan 8.230 nan 0.000 0.433 172 K N -0.505 119.949 120.400 0.090 0.000 2.097 172 K HA -0.196 4.119 4.320 -0.009 0.000 0.206 172 K C 2.036 178.579 176.600 -0.094 0.000 1.049 172 K CA 1.426 57.710 56.287 -0.004 0.000 0.933 172 K CB -0.237 32.291 32.500 0.047 0.000 0.717 172 K HN 0.115 nan 8.250 nan 0.000 0.442 173 F N 1.732 121.507 119.950 -0.291 0.000 2.113 173 F HA -0.133 4.388 4.527 -0.009 0.000 0.297 173 F C 1.704 177.305 175.800 -0.331 0.000 1.103 173 F CA 1.280 58.989 58.000 -0.486 0.000 1.248 173 F CB -0.189 38.208 39.000 -1.004 0.000 0.999 173 F HN -0.137 nan 8.300 nan 0.000 0.475 174 L N -0.114 120.953 121.223 -0.260 0.000 2.046 174 L HA -0.244 4.091 4.340 -0.009 0.000 0.208 174 L C 2.517 179.201 176.870 -0.309 0.000 1.077 174 L CA 1.125 55.761 54.840 -0.341 0.000 0.747 174 L CB -0.880 41.085 42.059 -0.157 0.000 0.896 174 L HN 0.238 nan 8.230 nan 0.000 0.432 175 L N -0.231 120.860 121.223 -0.221 0.000 2.042 175 L HA -0.252 4.082 4.340 -0.009 0.000 0.210 175 L C 2.887 179.603 176.870 -0.256 0.000 1.076 175 L CA 1.387 56.108 54.840 -0.197 0.000 0.749 175 L CB -0.741 41.215 42.059 -0.171 0.000 0.893 175 L HN 0.277 nan 8.230 nan 0.000 0.432 176 A N -0.459 122.164 122.820 -0.330 0.000 1.898 176 A HA -0.151 4.163 4.320 -0.009 0.000 0.216 176 A C 2.331 179.659 177.584 -0.426 0.000 1.181 176 A CA 1.106 52.938 52.037 -0.343 0.000 0.620 176 A CB -0.324 18.467 19.000 -0.349 0.000 0.819 176 A HN 0.236 nan 8.150 nan 0.000 0.442 177 R N 0.186 120.322 120.500 -0.605 0.000 2.092 177 R HA -0.089 4.246 4.340 -0.009 0.000 0.231 177 R C 1.745 177.638 176.300 -0.678 0.000 1.119 177 R CA 1.569 57.265 56.100 -0.674 0.000 0.970 177 R CB -0.789 29.110 30.300 -0.667 0.000 0.864 177 R HN 0.748 nan 8.270 nan 0.000 0.440 178 E N -0.379 119.588 120.200 -0.388 0.000 2.204 178 E HA -0.080 4.265 4.350 -0.009 0.000 0.194 178 E C 1.701 178.207 176.600 -0.156 0.000 0.989 178 E CA 1.284 57.569 56.400 -0.190 0.000 0.824 178 E CB -0.027 29.625 29.700 -0.081 0.000 0.756 178 E HN 0.239 nan 8.360 nan 0.000 0.477 179 T N 0.875 115.313 114.554 -0.193 0.000 2.708 179 T HA -0.225 4.119 4.350 -0.009 0.000 0.266 179 T C 1.872 176.483 174.700 -0.148 0.000 1.037 179 T CA 1.626 63.638 62.100 -0.147 0.000 1.146 179 T CB -0.193 68.584 68.868 -0.151 0.000 0.865 179 T HN 0.097 nan 8.240 nan 0.000 0.435 180 Q N 0.787 120.456 119.800 -0.219 0.000 2.061 180 Q HA -0.152 4.183 4.340 -0.009 0.000 0.204 180 Q C 1.850 177.770 176.000 -0.133 0.000 0.984 180 Q CA 1.956 57.648 55.803 -0.185 0.000 0.846 180 Q CB -0.524 28.079 28.738 -0.225 0.000 0.902 180 Q HN 0.789 nan 8.270 nan 0.000 0.421 181 H N -0.650 118.298 119.070 -0.204 0.000 2.357 181 H HA -0.067 4.484 4.556 -0.008 0.000 0.301 181 H C 2.209 177.396 175.328 -0.235 0.000 1.082 181 H CA 0.990 56.830 56.048 -0.346 0.000 1.342 181 H CB 0.152 29.823 29.762 -0.152 0.000 1.389 181 H HN 0.396 nan 8.280 nan 0.000 0.511 182 Q N 0.637 120.473 119.800 0.060 0.000 2.062 182 Q HA -0.193 4.141 4.340 -0.009 0.000 0.209 182 Q C 2.442 178.456 176.000 0.024 0.000 0.996 182 Q CA 1.536 57.380 55.803 0.069 0.000 0.859 182 Q CB -0.100 28.648 28.738 0.015 0.000 0.920 182 Q HN 0.486 nan 8.270 nan 0.000 0.415 183 L N 0.510 121.712 121.223 -0.035 0.000 2.056 183 L HA -0.236 4.099 4.340 -0.009 0.000 0.207 183 L C 2.784 179.626 176.870 -0.046 0.000 1.078 183 L CA 1.463 56.282 54.840 -0.036 0.000 0.749 183 L CB -0.631 41.398 42.059 -0.051 0.000 0.901 183 L HN 0.376 nan 8.230 nan 0.000 0.433 184 Q N -0.506 119.217 119.800 -0.128 0.000 2.119 184 Q HA -0.198 4.137 4.340 -0.009 0.000 0.201 184 Q C 2.088 178.040 176.000 -0.079 0.000 0.972 184 Q CA 1.582 57.291 55.803 -0.156 0.000 0.847 184 Q CB -0.481 28.087 28.738 -0.285 0.000 0.903 184 Q HN 0.302 nan 8.270 nan 0.000 0.433 185 F N 1.002 120.932 119.950 -0.034 0.000 2.259 185 F HA 0.073 4.596 4.527 -0.007 0.000 0.298 185 F C 2.275 178.049 175.800 -0.044 0.000 1.088 185 F CA 0.688 58.651 58.000 -0.060 0.000 1.358 185 F CB -0.439 38.507 39.000 -0.090 0.000 1.040 185 F HN 0.030 nan 8.300 nan 0.000 0.505 186 M N -0.368 119.314 119.600 0.137 0.000 2.159 186 M HA -0.207 4.268 4.480 -0.009 0.000 0.263 186 M C 2.264 178.595 176.300 0.051 0.000 1.063 186 M CA 1.533 56.875 55.300 0.070 0.000 1.110 186 M CB -0.316 32.309 32.600 0.041 0.000 1.374 186 M HN -0.098 nan 8.290 nan 0.000 0.411 187 K N 0.992 121.422 120.400 0.050 0.000 2.026 187 K HA -0.050 4.265 4.320 -0.009 0.000 0.208 187 K C 1.796 178.436 176.600 0.067 0.000 1.048 187 K CA 1.898 58.217 56.287 0.052 0.000 0.929 187 K CB -0.570 31.960 32.500 0.049 0.000 0.713 187 K HN 0.235 nan 8.250 nan 0.000 0.439 188 A N 0.831 123.696 122.820 0.075 0.000 1.877 188 A HA -0.253 4.062 4.320 -0.009 0.000 0.216 188 A C 2.252 179.759 177.584 -0.127 0.000 1.186 188 A CA 1.980 53.998 52.037 -0.032 0.000 0.620 188 A CB -0.819 18.152 19.000 -0.047 0.000 0.822 188 A HN 0.625 nan 8.150 nan 0.000 0.443 189 Q N -0.339 119.435 119.800 -0.042 0.000 2.077 189 Q HA -0.291 4.044 4.340 -0.009 0.000 0.206 189 Q C 2.128 178.123 176.000 -0.009 0.000 0.989 189 Q CA 2.226 58.010 55.803 -0.032 0.000 0.853 189 Q CB -0.269 28.473 28.738 0.006 0.000 0.907 189 Q HN 0.811 nan 8.270 nan 0.000 0.418 190 E N -0.064 120.144 120.200 0.012 0.000 2.077 190 E HA -0.232 4.113 4.350 -0.009 0.000 0.193 190 E C 1.725 178.343 176.600 0.029 0.000 0.989 190 E CA 1.394 57.808 56.400 0.024 0.000 0.800 190 E CB -0.002 29.715 29.700 0.029 0.000 0.746 190 E HN 0.498 nan 8.360 nan 0.000 0.452 191 E N 0.369 120.592 120.200 0.039 0.000 2.077 191 E HA -0.167 4.177 4.350 -0.009 0.000 0.193 191 E C 2.309 178.940 176.600 0.052 0.000 0.989 191 E CA 1.028 57.469 56.400 0.068 0.000 0.800 191 E CB -0.046 29.751 29.700 0.162 0.000 0.746 191 E HN 0.330 nan 8.360 nan 0.000 0.452 192 L N 0.847 122.078 121.223 0.013 0.000 2.141 192 L HA -0.158 4.177 4.340 -0.009 0.000 0.209 192 L C 2.238 179.192 176.870 0.139 0.000 1.094 192 L CA 1.059 55.952 54.840 0.088 0.000 0.763 192 L CB -0.212 41.850 42.059 0.005 0.000 0.908 192 L HN 0.095 nan 8.230 nan 0.000 0.437 193 E N -0.119 120.126 120.200 0.074 0.000 2.106 193 E HA -0.271 4.074 4.350 -0.009 0.000 0.192 193 E C 2.026 178.657 176.600 0.052 0.000 0.984 193 E CA 1.128 57.571 56.400 0.073 0.000 0.806 193 E CB 0.030 29.758 29.700 0.047 0.000 0.750 193 E HN 0.440 nan 8.360 nan 0.000 0.458 194 E N 1.242 121.458 120.200 0.028 0.000 2.106 194 E HA -0.227 4.118 4.350 -0.009 0.000 0.192 194 E C 2.031 178.609 176.600 -0.038 0.000 0.984 194 E CA 1.118 57.520 56.400 0.003 0.000 0.806 194 E CB 0.125 29.827 29.700 0.004 0.000 0.750 194 E HN 0.020 nan 8.360 nan 0.000 0.458 195 K N -0.952 119.394 120.400 -0.089 0.000 2.031 195 K HA -0.133 4.182 4.320 -0.009 0.000 0.205 195 K C 1.324 177.717 176.600 -0.346 0.000 1.049 195 K CA 1.364 57.480 56.287 -0.284 0.000 0.939 195 K CB 0.003 32.217 32.500 -0.477 0.000 0.717 195 K HN 0.177 nan 8.250 nan 0.000 0.438 196 Y N -0.837 119.474 120.300 0.019 0.000 2.498 196 Y HA 0.326 4.873 4.550 -0.007 0.000 0.259 196 Y C 0.699 176.608 175.900 0.014 0.000 1.086 196 Y CA 0.362 58.471 58.100 0.016 0.000 1.287 196 Y CB 1.531 39.998 38.460 0.012 0.000 1.146 196 Y HN 0.262 nan 8.280 nan 0.000 0.523 197 G N -0.102 108.784 108.800 0.143 0.000 2.375 197 G HA2 -0.086 3.869 3.960 -0.009 0.000 0.663 197 G HA3 -0.086 3.869 3.960 -0.009 0.000 0.663 197 G C -0.354 174.594 174.900 0.079 0.000 1.391 197 G CA -0.441 44.714 45.100 0.092 0.000 0.949 197 G HN -0.004 nan 8.290 nan 0.000 0.646 198 I N 0.329 120.933 120.570 0.057 0.000 2.761 198 I HA 0.244 4.409 4.170 -0.009 0.000 0.261 198 I C 0.956 177.100 176.117 0.044 0.000 1.198 198 I CA -0.040 61.289 61.300 0.048 0.000 1.482 198 I CB -0.119 37.907 38.000 0.042 0.000 1.100 198 I HN 0.439 nan 8.210 nan 0.000 0.445 199 I N 1.065 121.662 120.570 0.045 0.000 2.385 199 I HA 0.233 4.398 4.170 -0.009 0.000 0.294 199 I C -0.165 175.972 176.117 0.032 0.000 0.988 199 I CA -0.560 60.760 61.300 0.035 0.000 1.265 199 I CB 1.095 39.115 38.000 0.033 0.000 1.388 199 I HN -0.384 nan 8.210 nan 0.000 0.480 200 V N 7.560 127.486 119.914 0.020 0.000 2.398 200 V HA 0.382 4.496 4.120 -0.009 0.000 0.286 200 V C -1.800 174.292 176.094 -0.002 0.000 1.026 200 V CA -1.218 61.085 62.300 0.006 0.000 0.868 200 V CB 1.378 33.200 31.823 -0.002 0.000 0.982 200 V HN 0.689 nan 8.190 nan 0.000 0.443 201 P HA 0.312 nan 4.420 nan 0.000 0.276 201 P C 0.844 178.154 177.300 0.016 0.000 1.244 201 P CA -0.334 62.757 63.100 -0.015 0.000 0.801 201 P CB 0.952 32.634 31.700 -0.030 0.000 1.006 202 G N 0.540 109.364 108.800 0.040 0.000 2.920 202 G HA2 -0.055 3.899 3.960 -0.009 0.000 0.208 202 G HA3 -0.055 3.899 3.960 -0.009 0.000 0.208 202 G C 0.155 175.095 174.900 0.065 0.000 1.159 202 G CA -0.014 45.129 45.100 0.071 0.000 0.784 202 G HN 0.637 nan 8.290 nan 0.000 0.535 203 D N -0.633 119.797 120.400 0.050 0.000 2.670 203 D HA 0.151 4.786 4.640 -0.009 0.000 0.255 203 D C 1.181 177.498 176.300 0.028 0.000 1.286 203 D CA -0.346 53.681 54.000 0.045 0.000 0.830 203 D CB 0.220 41.050 40.800 0.051 0.000 1.065 203 D HN 0.141 nan 8.370 nan 0.000 0.486 204 M N -0.436 119.179 119.600 0.025 0.000 2.414 204 M HA 0.195 4.670 4.480 -0.009 0.000 0.357 204 M C 1.336 177.648 176.300 0.021 0.000 1.059 204 M CA -0.137 55.172 55.300 0.015 0.000 0.959 204 M CB 1.059 33.662 32.600 0.006 0.000 1.522 204 M HN -0.070 nan 8.290 nan 0.000 0.551 205 K N 1.811 122.230 120.400 0.032 0.000 2.097 205 K HA -0.120 4.195 4.320 -0.009 0.000 0.206 205 K C 1.537 178.159 176.600 0.037 0.000 1.049 205 K CA 1.850 58.162 56.287 0.041 0.000 0.933 205 K CB 0.242 32.770 32.500 0.047 0.000 0.717 205 K HN 0.003 nan 8.250 nan 0.000 0.442 206 E N 0.159 120.376 120.200 0.028 0.000 2.106 206 E HA -0.041 4.304 4.350 -0.009 0.000 0.192 206 E C 1.931 178.543 176.600 0.019 0.000 0.984 206 E CA 1.018 57.434 56.400 0.026 0.000 0.806 206 E CB -0.141 29.572 29.700 0.022 0.000 0.750 206 E HN 0.381 nan 8.360 nan 0.000 0.458 207 I N 1.302 121.875 120.570 0.004 0.000 2.286 207 I HA -0.154 4.010 4.170 -0.009 0.000 0.245 207 I C 1.259 177.336 176.117 -0.067 0.000 1.104 207 I CA 0.422 61.707 61.300 -0.025 0.000 1.397 207 I CB -0.338 37.645 38.000 -0.028 0.000 1.072 207 I HN 0.131 nan 8.210 nan 0.000 0.417 208 E N 1.678 121.857 120.200 -0.036 0.000 2.422 208 E HA -0.077 4.268 4.350 -0.009 0.000 0.260 208 E C -0.441 176.167 176.600 0.014 0.000 1.108 208 E CA -0.276 56.098 56.400 -0.044 0.000 0.943 208 E CB 0.296 30.011 29.700 0.025 0.000 0.961 208 E HN 0.222 nan 8.360 nan 0.000 0.443 209 H N 2.145 121.291 119.070 0.126 0.000 3.118 209 H HA 0.076 4.627 4.556 -0.007 0.000 0.266 209 H C 0.362 175.771 175.328 0.135 0.000 1.465 209 H CA -0.370 55.772 56.048 0.156 0.000 1.460 209 H CB 0.368 30.309 29.762 0.299 0.000 1.661 209 H HN 0.491 nan 8.280 nan 0.000 0.516 210 S N 2.171 117.977 115.700 0.177 0.000 2.419 210 S HA -0.202 4.263 4.470 -0.009 0.000 0.235 210 S C 1.965 176.595 174.600 0.049 0.000 1.019 210 S CA 1.243 59.513 58.200 0.116 0.000 0.982 210 S CB 0.089 63.334 63.200 0.075 0.000 0.789 210 S HN 0.785 nan 8.310 nan 0.000 0.490 211 E N 0.430 120.568 120.200 -0.104 0.000 2.267 211 E HA -0.160 4.184 4.350 -0.009 0.000 0.197 211 E C 0.689 177.085 176.600 -0.340 0.000 0.998 211 E CA 1.060 57.275 56.400 -0.309 0.000 0.830 211 E CB -0.381 28.994 29.700 -0.541 0.000 0.751 211 E HN 0.601 nan 8.360 nan 0.000 0.491 212 F N 1.288 121.302 119.950 0.108 0.000 2.695 212 F HA 0.188 4.710 4.527 -0.008 0.000 0.303 212 F C 2.123 177.988 175.800 0.109 0.000 1.091 212 F CA 0.258 58.317 58.000 0.099 0.000 1.300 212 F CB 0.593 39.648 39.000 0.091 0.000 1.071 212 F HN 0.064 nan 8.300 nan 0.000 0.578 213 S N -1.463 114.394 115.700 0.262 0.000 2.522 213 S HA -0.091 4.374 4.470 -0.009 0.000 0.227 213 S C 0.814 175.435 174.600 0.034 0.000 0.986 213 S CA 0.913 59.224 58.200 0.185 0.000 0.929 213 S CB -0.528 62.803 63.200 0.217 0.000 0.769 213 S HN 0.453 nan 8.310 nan 0.000 0.529 214 H N -0.141 119.016 119.070 0.145 0.000 2.885 214 H HA 0.485 5.036 4.556 -0.009 0.000 0.254 214 H C -0.916 174.568 175.328 0.259 0.000 1.185 214 H CA -0.367 55.794 56.048 0.189 0.000 1.029 214 H CB 0.875 30.683 29.762 0.075 0.000 1.743 214 H HN 0.191 nan 8.280 nan 0.000 0.632 215 V N 2.272 122.347 119.914 0.267 0.000 2.364 215 V HA 0.173 4.288 4.120 -0.009 0.000 0.272 215 V C 0.172 176.347 176.094 0.135 0.000 1.036 215 V CA -0.678 61.747 62.300 0.208 0.000 0.880 215 V CB 1.163 33.092 31.823 0.178 0.000 0.991 215 V HN 0.258 nan 8.190 nan 0.000 0.460 216 L N 6.320 127.606 121.223 0.104 0.000 2.361 216 L HA 0.378 4.712 4.340 -0.009 0.000 0.278 216 L C 0.211 177.030 176.870 -0.086 0.000 1.113 216 L CA 0.473 55.313 54.840 0.000 0.000 0.849 216 L CB 0.332 42.434 42.059 0.070 0.000 1.155 216 L HN 0.525 nan 8.230 nan 0.000 0.452 217 M N 3.505 123.069 119.600 -0.060 0.000 2.101 217 M HA 0.198 4.673 4.480 -0.009 0.000 0.340 217 M C -0.066 176.142 176.300 -0.152 0.000 1.057 217 M CA -0.461 54.752 55.300 -0.145 0.000 0.984 217 M CB 1.161 33.776 32.600 0.025 0.000 1.560 217 M HN 0.396 nan 8.290 nan 0.000 0.435 218 N N 2.538 121.016 118.700 -0.369 0.000 2.895 218 N HA 0.129 4.864 4.740 -0.009 0.000 0.277 218 N C -0.254 175.124 175.510 -0.221 0.000 1.185 218 N CA 0.196 53.113 53.050 -0.221 0.000 1.106 218 N CB -0.046 38.270 38.487 -0.285 0.000 1.422 218 N HN 0.452 nan 8.380 nan 0.000 0.521 219 F N -0.143 119.779 119.950 -0.046 0.000 2.664 219 F HA 0.186 4.708 4.527 -0.008 0.000 0.296 219 F C 1.512 177.304 175.800 -0.013 0.000 1.125 219 F CA 0.114 58.094 58.000 -0.033 0.000 1.444 219 F CB 0.231 39.209 39.000 -0.037 0.000 1.114 219 F HN 0.252 nan 8.300 nan 0.000 0.576 220 S N 0.181 115.970 115.700 0.148 0.000 2.501 220 S HA 0.165 4.630 4.470 -0.009 0.000 0.301 220 S C 0.650 175.292 174.600 0.070 0.000 1.096 220 S CA -0.787 57.471 58.200 0.097 0.000 1.063 220 S CB 0.814 64.065 63.200 0.087 0.000 1.042 220 S HN 0.315 nan 8.310 nan 0.000 0.494 221 D N 3.267 123.700 120.400 0.054 0.000 2.371 221 D HA 0.080 4.715 4.640 -0.009 0.000 0.221 221 D C 0.980 177.312 176.300 0.052 0.000 0.986 221 D CA 0.097 54.124 54.000 0.046 0.000 0.899 221 D CB -0.833 39.987 40.800 0.033 0.000 0.902 221 D HN 0.529 nan 8.370 nan 0.000 0.530 222 G N 0.997 109.830 108.800 0.056 0.000 2.559 222 G HA2 0.166 4.121 3.960 -0.009 0.000 0.235 222 G HA3 0.166 4.121 3.960 -0.009 0.000 0.235 222 G C 0.346 175.291 174.900 0.076 0.000 1.266 222 G CA 0.138 45.272 45.100 0.056 0.000 0.847 222 G HN 0.282 nan 8.290 nan 0.000 0.583 223 D N -0.459 119.978 120.400 0.062 0.000 2.440 223 D HA 0.091 4.726 4.640 -0.009 0.000 0.216 223 D C 1.765 178.087 176.300 0.037 0.000 1.150 223 D CA 0.351 54.392 54.000 0.068 0.000 0.832 223 D CB -0.116 40.707 40.800 0.039 0.000 0.992 223 D HN 0.449 nan 8.370 nan 0.000 0.502 224 G N 1.167 109.994 108.800 0.046 0.000 2.442 224 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.219 224 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.219 224 G C 1.580 176.511 174.900 0.052 0.000 1.141 224 G CA 1.305 46.422 45.100 0.028 0.000 0.763 224 G HN 0.445 nan 8.290 nan 0.000 0.554 225 S N -0.021 115.765 115.700 0.144 0.000 2.515 225 S HA 0.034 4.499 4.470 -0.009 0.000 0.231 225 S C 1.934 176.655 174.600 0.202 0.000 0.987 225 S CA 1.376 59.747 58.200 0.285 0.000 0.936 225 S CB -0.114 63.261 63.200 0.291 0.000 0.766 225 S HN 0.447 nan 8.310 nan 0.000 0.528 226 K N 1.286 121.640 120.400 -0.077 0.000 2.280 226 K HA 0.065 4.380 4.320 -0.009 0.000 0.202 226 K C 2.088 178.538 176.600 -0.251 0.000 1.047 226 K CA 0.883 56.858 56.287 -0.519 0.000 0.942 226 K CB -0.551 31.560 32.500 -0.648 0.000 0.739 226 K HN 0.514 nan 8.250 nan 0.000 0.457 227 A N 0.164 122.895 122.820 -0.147 0.000 2.070 227 A HA -0.115 4.199 4.320 -0.009 0.000 0.220 227 A C 1.559 179.041 177.584 -0.171 0.000 1.159 227 A CA 1.001 52.932 52.037 -0.177 0.000 0.656 227 A CB -0.599 18.263 19.000 -0.230 0.000 0.800 227 A HN 0.340 nan 8.150 nan 0.000 0.453 228 F N 0.249 120.156 119.950 -0.071 0.000 2.502 228 F HA 0.047 4.570 4.527 -0.007 0.000 0.298 228 F C 1.205 177.054 175.800 0.081 0.000 1.111 228 F CA 0.668 58.650 58.000 -0.031 0.000 1.445 228 F CB -0.104 38.761 39.000 -0.225 0.000 1.081 228 F HN 0.290 nan 8.300 nan 0.000 0.558 229 E N 0.193 120.498 120.200 0.175 0.000 2.417 229 E HA 0.218 4.563 4.350 -0.009 0.000 0.261 229 E C 1.289 177.990 176.600 0.169 0.000 1.000 229 E CA 0.761 57.270 56.400 0.182 0.000 0.919 229 E CB 0.195 29.911 29.700 0.027 0.000 0.955 229 E HN 0.438 nan 8.360 nan 0.000 0.455 230 G N 3.491 112.420 108.800 0.215 0.000 2.234 230 G HA2 -0.329 3.626 3.960 -0.009 0.000 0.260 230 G HA3 -0.329 3.626 3.960 -0.009 0.000 0.260 230 G C 0.181 175.172 174.900 0.151 0.000 0.987 230 G CA 0.389 45.577 45.100 0.146 0.000 0.625 230 G HN 0.600 nan 8.290 nan 0.000 0.532 231 Q N -0.002 119.946 119.800 0.246 0.000 2.373 231 Q HA 0.478 4.812 4.340 -0.009 0.000 0.255 231 Q C 0.305 176.395 176.000 0.149 0.000 0.980 231 Q CA -0.280 55.659 55.803 0.227 0.000 0.882 231 Q CB 1.803 30.738 28.738 0.328 0.000 1.249 231 Q HN 0.189 nan 8.270 nan 0.000 0.438 232 V N 2.397 122.348 119.914 0.061 0.000 2.427 232 V HA 0.235 4.349 4.120 -0.009 0.000 0.268 232 V C 0.368 176.410 176.094 -0.087 0.000 1.046 232 V CA -0.318 61.960 62.300 -0.037 0.000 0.970 232 V CB 0.441 32.256 31.823 -0.014 0.000 1.001 232 V HN 0.848 nan 8.190 nan 0.000 0.476 233 A N 4.542 127.176 122.820 -0.310 0.000 2.327 233 A HA 0.314 4.629 4.320 -0.009 0.000 0.255 233 A C 1.376 178.910 177.584 -0.084 0.000 1.099 233 A CA -0.190 51.655 52.037 -0.321 0.000 0.801 233 A CB 0.134 18.745 19.000 -0.648 0.000 1.062 233 A HN 0.895 nan 8.150 nan 0.000 0.496 234 K N -0.393 120.001 120.400 -0.011 0.000 2.362 234 K HA -0.139 4.176 4.320 -0.009 0.000 0.200 234 K C 0.608 177.218 176.600 0.016 0.000 1.046 234 K CA 1.667 57.966 56.287 0.021 0.000 0.952 234 K CB 0.003 32.530 32.500 0.045 0.000 0.753 234 K HN 0.809 nan 8.250 nan 0.000 0.466 235 D N -1.561 118.851 120.400 0.021 0.000 2.340 235 D HA 0.047 4.682 4.640 -0.009 0.000 0.220 235 D C 1.012 177.318 176.300 0.009 0.000 1.039 235 D CA 0.718 54.741 54.000 0.038 0.000 0.866 235 D CB 0.303 41.156 40.800 0.089 0.000 0.913 235 D HN 0.283 nan 8.370 nan 0.000 0.523 236 G N 0.186 108.975 108.800 -0.018 0.000 2.176 236 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.232 236 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.232 236 G C -0.015 174.839 174.900 -0.076 0.000 0.986 236 G CA 0.156 45.233 45.100 -0.039 0.000 0.643 236 G HN 0.587 nan 8.290 nan 0.000 0.522 237 E N 0.719 120.851 120.200 -0.113 0.000 2.191 237 E HA 0.586 4.931 4.350 -0.009 0.000 0.274 237 E C 0.194 176.681 176.600 -0.189 0.000 0.948 237 E CA -0.881 55.397 56.400 -0.205 0.000 0.802 237 E CB 0.765 30.173 29.700 -0.487 0.000 1.137 237 E HN 0.252 nan 8.360 nan 0.000 0.397 238 K N 2.465 122.780 120.400 -0.141 0.000 2.237 238 K HA 0.165 4.479 4.320 -0.009 0.000 0.270 238 K C -0.618 175.964 176.600 -0.030 0.000 1.015 238 K CA -0.292 55.943 56.287 -0.086 0.000 0.949 238 K CB 0.482 32.984 32.500 0.004 0.000 0.976 238 K HN 0.302 nan 8.250 nan 0.000 0.472 239 F N 1.268 121.321 119.950 0.171 0.000 2.484 239 F HA 0.041 4.562 4.527 -0.010 0.000 0.360 239 F C 1.434 177.330 175.800 0.161 0.000 1.101 239 F CA -0.234 57.877 58.000 0.185 0.000 1.251 239 F CB 0.487 39.600 39.000 0.188 0.000 1.132 239 F HN 0.505 nan 8.300 nan 0.000 0.570 240 T N 0.104 114.874 114.554 0.360 0.000 2.923 240 T HA 0.547 4.892 4.350 -0.009 0.000 0.281 240 T C -1.450 173.437 174.700 0.312 0.000 0.995 240 T CA -0.694 61.567 62.100 0.269 0.000 0.985 240 T CB 1.586 70.560 68.868 0.178 0.000 1.114 240 T HN 0.491 nan 8.240 nan 0.000 0.548 241 Y N 0.046 120.410 120.300 0.106 0.000 2.421 241 Y HA 0.484 5.029 4.550 -0.008 0.000 0.339 241 Y C -0.772 175.154 175.900 0.042 0.000 0.996 241 Y CA -0.848 57.295 58.100 0.071 0.000 1.046 241 Y CB 2.113 40.614 38.460 0.068 0.000 1.226 241 Y HN 0.890 nan 8.280 nan 0.000 0.445 242 Q N 4.873 124.382 119.800 -0.485 0.000 2.381 242 Q HA 0.220 4.555 4.340 -0.009 0.000 0.263 242 Q C 0.275 175.884 176.000 -0.652 0.000 1.030 242 Q CA -0.389 55.179 55.803 -0.391 0.000 0.772 242 Q CB 1.621 30.231 28.738 -0.212 0.000 1.232 242 Q HN 0.881 nan 8.270 nan 0.000 0.476 243 E N 3.523 123.475 120.200 -0.413 0.000 2.110 243 E HA -0.121 4.224 4.350 -0.009 0.000 0.193 243 E C -0.403 176.058 176.600 -0.232 0.000 0.988 243 E CA 1.489 57.737 56.400 -0.253 0.000 0.804 243 E CB 0.377 30.078 29.700 0.003 0.000 0.745 243 E HN 0.518 nan 8.360 nan 0.000 0.458 244 N N 1.495 120.068 118.700 -0.212 0.000 2.762 244 N HA 0.240 4.974 4.740 -0.009 0.000 0.252 244 N C -2.706 172.662 175.510 -0.236 0.000 1.269 244 N CA -1.234 51.696 53.050 -0.200 0.000 0.799 244 N CB 1.570 39.991 38.487 -0.110 0.000 1.173 244 N HN 0.060 nan 8.380 nan 0.000 0.516 245 P HA -0.016 nan 4.420 nan 0.000 0.266 245 P C -0.059 177.118 177.300 -0.206 0.000 1.195 245 P CA 0.245 63.118 63.100 -0.379 0.000 0.768 245 P CB 0.697 31.872 31.700 -0.875 0.000 0.838 246 E N 1.215 121.360 120.200 -0.091 0.000 2.191 246 E HA 0.601 4.946 4.350 -0.009 0.000 0.274 246 E C -0.955 175.647 176.600 0.003 0.000 0.948 246 E CA -1.372 55.008 56.400 -0.033 0.000 0.802 246 E CB 1.336 31.029 29.700 -0.010 0.000 1.137 246 E HN 0.321 nan 8.360 nan 0.000 0.397 247 A N 4.800 127.627 122.820 0.012 0.000 2.457 247 A HA 0.209 4.524 4.320 -0.009 0.000 0.298 247 A C 0.448 178.035 177.584 0.005 0.000 1.288 247 A CA -0.409 51.639 52.037 0.018 0.000 0.956 247 A CB -0.397 18.615 19.000 0.020 0.000 1.135 247 A HN 0.861 nan 8.150 nan 0.000 0.535 248 M N 2.432 122.030 119.600 -0.004 0.000 2.441 248 M HA 0.119 4.594 4.480 -0.009 0.000 0.244 248 M C 1.679 177.975 176.300 -0.006 0.000 1.122 248 M CA 0.912 56.211 55.300 -0.001 0.000 1.041 248 M CB 0.572 33.171 32.600 -0.002 0.000 1.438 248 M HN 0.715 nan 8.290 nan 0.000 0.484 249 G N 0.361 109.152 108.800 -0.015 0.000 3.126 249 G HA2 0.472 4.426 3.960 -0.009 0.000 0.224 249 G HA3 0.472 4.426 3.960 -0.009 0.000 0.224 249 G C 0.707 175.597 174.900 -0.016 0.000 1.142 249 G CA 0.263 45.353 45.100 -0.017 0.000 0.759 249 G HN 0.583 nan 8.290 nan 0.000 0.550 250 G N -0.141 108.650 108.800 -0.015 0.000 2.829 250 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.628 250 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.628 250 G C -0.366 174.497 174.900 -0.062 0.000 1.412 250 G CA -0.476 44.611 45.100 -0.021 0.000 0.864 250 G HN 0.502 nan 8.290 nan 0.000 0.544 251 I N 2.306 122.813 120.570 -0.105 0.000 2.315 251 I HA 0.292 4.457 4.170 -0.009 0.000 0.291 251 I C -1.651 174.208 176.117 -0.430 0.000 1.006 251 I CA -1.814 59.352 61.300 -0.222 0.000 1.265 251 I CB 1.522 39.393 38.000 -0.214 0.000 1.387 251 I HN 0.262 nan 8.210 nan 0.000 0.475 252 P HA 0.145 nan 4.420 nan 0.000 0.269 252 P C -1.197 175.862 177.300 -0.403 0.000 1.209 252 P CA 0.032 62.973 63.100 -0.264 0.000 0.776 252 P CB 0.257 31.879 31.700 -0.130 0.000 0.876 253 H N 0.865 119.934 119.070 -0.001 0.000 2.852 253 H HA 0.388 4.938 4.556 -0.010 0.000 0.274 253 H C -0.274 175.054 175.328 -0.001 0.000 1.321 253 H CA -0.351 55.696 56.048 -0.000 0.000 1.582 253 H CB 0.121 29.883 29.762 0.000 0.000 1.699 253 H HN 0.231 nan 8.280 nan 0.000 0.546 254 I N 1.700 122.323 120.570 0.089 0.000 2.532 254 I HA 0.122 4.287 4.170 -0.009 0.000 0.292 254 I C 0.539 176.684 176.117 0.048 0.000 1.014 254 I CA -0.557 60.774 61.300 0.051 0.000 1.340 254 I CB 1.095 39.109 38.000 0.023 0.000 1.422 254 I HN 0.366 nan 8.210 nan 0.000 0.528 255 K N 5.748 126.167 120.400 0.032 0.000 2.350 255 K HA 0.259 4.574 4.320 -0.009 0.000 0.279 255 K C -2.182 174.427 176.600 0.016 0.000 1.027 255 K CA -1.255 55.045 56.287 0.022 0.000 0.969 255 K CB 0.478 32.986 32.500 0.013 0.000 0.954 255 K HN 0.265 nan 8.250 nan 0.000 0.474 256 P HA 0.022 nan 4.420 nan 0.000 0.266 256 P C -0.323 176.979 177.300 0.004 0.000 1.195 256 P CA -0.255 62.852 63.100 0.012 0.000 0.768 256 P CB 0.732 32.441 31.700 0.014 0.000 0.838 257 G N 1.202 110.002 108.800 -0.001 0.000 2.634 257 G HA2 0.078 4.033 3.960 -0.009 0.000 0.255 257 G HA3 0.078 4.033 3.960 -0.009 0.000 0.255 257 G C -0.311 174.576 174.900 -0.022 0.000 1.205 257 G CA -0.447 44.646 45.100 -0.012 0.000 0.884 257 G HN 0.586 nan 8.290 nan 0.000 0.549 258 D N 0.634 121.015 120.400 -0.032 0.000 2.506 258 D HA 0.002 4.637 4.640 -0.009 0.000 0.234 258 D C -1.017 175.236 176.300 -0.079 0.000 1.143 258 D CA -1.050 52.922 54.000 -0.045 0.000 0.871 258 D CB 1.513 42.286 40.800 -0.044 0.000 1.190 258 D HN -0.044 nan 8.370 nan 0.000 0.459 259 P HA -0.104 nan 4.420 nan 0.000 0.219 259 P C 1.021 178.124 177.300 -0.329 0.000 1.146 259 P CA 1.021 64.040 63.100 -0.135 0.000 0.808 259 P CB 0.128 31.780 31.700 -0.079 0.000 0.779 260 R N -0.785 119.564 120.500 -0.253 0.000 2.293 260 R HA 0.007 4.342 4.340 -0.009 0.000 0.219 260 R C 1.947 178.055 176.300 -0.320 0.000 1.091 260 R CA 0.683 56.608 56.100 -0.291 0.000 1.004 260 R CB -0.662 29.577 30.300 -0.101 0.000 0.865 260 R HN 0.288 nan 8.270 nan 0.000 0.469 261 L N -0.592 120.481 121.223 -0.250 0.000 2.446 261 L HA 0.030 4.365 4.340 -0.009 0.000 0.219 261 L C 0.049 176.861 176.870 -0.097 0.000 1.116 261 L CA 0.085 54.858 54.840 -0.111 0.000 0.844 261 L CB -0.251 41.769 42.059 -0.065 0.000 0.970 261 L HN 0.350 nan 8.230 nan 0.000 0.457 262 H N -0.439 118.555 119.070 -0.127 0.000 2.770 262 H HA -0.135 4.416 4.556 -0.009 0.000 0.309 262 H C -0.192 174.840 175.328 -0.494 0.000 1.206 262 H CA 0.202 56.029 56.048 -0.370 0.000 1.147 262 H CB -1.987 27.552 29.762 -0.370 0.000 1.422 262 H HN 0.368 nan 8.280 nan 0.000 0.420 263 N N 1.638 120.253 118.700 -0.142 0.000 3.050 263 N HA 0.033 4.768 4.740 -0.009 0.000 0.289 263 N C 0.006 175.569 175.510 0.089 0.000 1.209 263 N CA 0.133 53.157 53.050 -0.043 0.000 1.154 263 N CB -0.300 38.184 38.487 -0.006 0.000 1.444 263 N HN 0.534 nan 8.380 nan 0.000 0.529 264 H N 0.678 119.771 119.070 0.040 0.000 3.004 264 H HA 0.108 4.659 4.556 -0.008 0.000 0.267 264 H C 0.545 175.885 175.328 0.021 0.000 1.165 264 H CA -0.076 55.990 56.048 0.031 0.000 1.450 264 H CB 0.748 30.534 29.762 0.040 0.000 1.488 264 H HN 0.352 nan 8.280 nan 0.000 0.478 265 Q N 2.721 122.601 119.800 0.132 0.000 2.171 265 Q HA 0.216 4.551 4.340 -0.009 0.000 0.218 265 Q C 0.761 176.792 176.000 0.051 0.000 0.822 265 Q CA -0.047 55.800 55.803 0.073 0.000 0.987 265 Q CB 1.690 30.460 28.738 0.053 0.000 1.144 265 Q HN 0.944 nan 8.270 nan 0.000 0.494 266 G N 0.000 108.828 108.800 0.046 0.000 5.446 266 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 266 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 266 G CA 0.000 45.114 45.100 0.023 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925