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 3gn6_1_C DATA FIRST_RESID 20 DATA SEQUENCE AFNPWTDAAL DTIRDVNQAL TLYAEXRVVP AHHDAFLAAI DTVSAKLRVL DATA SEQUENCE PGFLSLALKQ XSGDSTXVKN YPETYKGVLA TAYLDGVAAG TQPYFYNLFV DATA SEQUENCE RFADGRAARA AGFEALFETH IHPLLHAXAP RGGDGPELLA YRAVLQSVVA DATA SEQUENCE GDRHAIYRGA EEIRSFLRRP VELPERETVT VENHVXVPED KHAAWEPQVA DATA SEQUENCE ILLQVAQDTF EPQDEPSGVG LPGARDNRYY RKALSTEILR NAHADGGLRA DATA SEQUENCE YIXHGVWESV WDHENSHLDP RFLAAAGPVG AAAVVGPVEP FYLTRRLVVA DATA SEQUENCE D 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.445 177.584 -0.231 0.000 1.274 20 A CA 0.000 51.844 52.037 -0.322 0.000 0.836 20 A CB 0.000 18.774 19.000 -0.376 0.000 0.831 21 F N 0.312 120.185 119.950 -0.128 0.000 3.069 21 F HA -0.159 4.368 4.527 -0.000 0.000 0.285 21 F C 0.195 175.855 175.800 -0.232 0.000 0.827 21 F CA 0.857 58.754 58.000 -0.172 0.000 1.108 21 F CB -1.914 36.996 39.000 -0.150 0.000 1.252 21 F HN 0.445 nan 8.300 nan 0.000 0.483 22 N N 2.268 120.893 118.700 -0.126 0.000 2.437 22 N HA 0.275 5.015 4.740 -0.000 0.000 0.243 22 N C -1.206 174.186 175.510 -0.198 0.000 1.041 22 N CA -2.337 50.580 53.050 -0.222 0.000 0.940 22 N CB 0.934 39.312 38.487 -0.183 0.000 1.133 22 N HN -0.095 nan 8.380 nan 0.000 0.506 23 P HA 0.031 nan 4.420 nan 0.000 0.242 23 P C 0.332 177.739 177.300 0.178 0.000 1.197 23 P CA 0.622 63.678 63.100 -0.074 0.000 0.765 23 P CB 0.066 31.745 31.700 -0.036 0.000 0.936 24 W N 0.678 121.970 121.300 -0.014 0.000 3.177 24 W HA 0.160 4.820 4.660 -0.000 0.000 0.309 24 W C 1.030 177.559 176.519 0.016 0.000 1.224 24 W CA -0.123 57.237 57.345 0.026 0.000 1.718 24 W CB -1.351 28.134 29.460 0.042 0.000 1.078 24 W HN -0.076 nan 8.180 nan 0.000 0.618 25 T N -1.350 113.313 114.554 0.182 0.000 2.856 25 T HA -0.001 4.349 4.350 -0.000 0.000 0.306 25 T C 1.105 175.856 174.700 0.084 0.000 1.062 25 T CA -0.016 62.145 62.100 0.102 0.000 1.083 25 T CB 1.487 70.375 68.868 0.033 0.000 0.984 25 T HN -0.151 nan 8.240 nan 0.000 0.542 26 D N 1.542 121.975 120.400 0.055 0.000 2.104 26 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 26 D C 2.406 178.723 176.300 0.029 0.000 0.994 26 D CA 1.908 55.929 54.000 0.036 0.000 0.830 26 D CB -0.948 39.865 40.800 0.022 0.000 0.959 26 D HN 0.774 nan 8.370 nan 0.000 0.452 27 A N 1.061 123.891 122.820 0.017 0.000 1.908 27 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 27 A C 2.334 179.927 177.584 0.015 0.000 1.181 27 A CA 2.546 54.587 52.037 0.007 0.000 0.627 27 A CB -0.794 18.198 19.000 -0.012 0.000 0.818 27 A HN 0.257 nan 8.150 nan 0.000 0.445 28 A N -0.417 122.414 122.820 0.018 0.000 1.898 28 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 28 A C 2.141 179.785 177.584 0.100 0.000 1.181 28 A CA 1.464 53.519 52.037 0.030 0.000 0.620 28 A CB -0.572 18.428 19.000 0.000 0.000 0.819 28 A HN 0.470 nan 8.150 nan 0.000 0.442 29 L N -0.521 120.761 121.223 0.098 0.000 2.201 29 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 29 L C 1.854 178.760 176.870 0.059 0.000 1.105 29 L CA 0.937 55.832 54.840 0.092 0.000 0.775 29 L CB -0.563 41.535 42.059 0.066 0.000 0.913 29 L HN 0.292 nan 8.230 nan 0.000 0.440 30 D N -0.196 120.231 120.400 0.045 0.000 2.123 30 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 30 D C 2.196 178.522 176.300 0.043 0.000 0.992 30 D CA 2.010 56.029 54.000 0.033 0.000 0.833 30 D CB -0.267 40.547 40.800 0.022 0.000 0.954 30 D HN 0.366 nan 8.370 nan 0.000 0.455 31 T N -0.744 113.847 114.554 0.062 0.000 3.139 31 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 31 T C 1.649 176.396 174.700 0.079 0.000 1.164 31 T CA 0.615 62.762 62.100 0.078 0.000 1.075 31 T CB -0.579 68.359 68.868 0.117 0.000 0.904 31 T HN 0.471 nan 8.240 nan 0.000 0.540 32 I N -3.427 117.182 120.570 0.065 0.000 4.219 32 I HA 0.479 4.649 4.170 -0.000 0.000 0.329 32 I C 1.762 177.894 176.117 0.026 0.000 1.427 32 I CA -0.848 60.474 61.300 0.036 0.000 1.151 32 I CB 0.013 38.022 38.000 0.015 0.000 1.369 32 I HN -0.039 nan 8.210 nan 0.000 0.521 33 R N 1.810 122.325 120.500 0.025 0.000 2.152 33 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 33 R C 0.839 177.147 176.300 0.013 0.000 1.117 33 R CA 2.018 58.127 56.100 0.014 0.000 0.981 33 R CB 0.025 30.331 30.300 0.011 0.000 0.870 33 R HN 0.333 nan 8.270 nan 0.000 0.451 34 D N -0.147 120.263 120.400 0.016 0.000 2.340 34 D HA 0.029 4.669 4.640 -0.000 0.000 0.220 34 D C -0.314 175.996 176.300 0.017 0.000 1.039 34 D CA 0.243 54.253 54.000 0.016 0.000 0.866 34 D CB 0.430 41.240 40.800 0.016 0.000 0.913 34 D HN -0.031 nan 8.370 nan 0.000 0.523 35 V N 2.240 122.164 119.914 0.016 0.000 2.439 35 V HA 0.008 4.128 4.120 -0.000 0.000 0.271 35 V C 0.787 176.893 176.094 0.020 0.000 1.040 35 V CA -0.282 62.028 62.300 0.016 0.000 1.002 35 V CB 0.709 32.538 31.823 0.010 0.000 1.000 35 V HN 0.022 nan 8.190 nan 0.000 0.477 36 N N 6.008 124.720 118.700 0.021 0.000 3.324 36 N HA 0.228 4.968 4.740 -0.000 0.000 0.302 36 N C -0.270 175.255 175.510 0.025 0.000 1.360 36 N CA -0.219 52.845 53.050 0.023 0.000 1.190 36 N CB 0.110 38.610 38.487 0.021 0.000 1.462 36 N HN 0.908 nan 8.380 nan 0.000 0.532 37 Q N -0.911 118.906 119.800 0.028 0.000 2.687 37 Q HA 0.531 4.871 4.340 -0.000 0.000 0.295 37 Q C -1.373 174.649 176.000 0.037 0.000 0.920 37 Q CA -1.186 54.635 55.803 0.030 0.000 0.766 37 Q CB 0.351 29.105 28.738 0.026 0.000 1.467 37 Q HN 0.088 nan 8.270 nan 0.000 0.415 38 A N 1.396 124.238 122.820 0.036 0.000 2.540 38 A HA 0.432 4.752 4.320 -0.000 0.000 0.239 38 A C -0.513 177.102 177.584 0.050 0.000 1.061 38 A CA 0.142 52.204 52.037 0.041 0.000 0.758 38 A CB -0.091 18.928 19.000 0.032 0.000 0.991 38 A HN 0.511 nan 8.150 nan 0.000 0.502 39 L N 2.061 123.330 121.223 0.076 0.000 2.386 39 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 39 L C -0.191 176.740 176.870 0.102 0.000 0.993 39 L CA -0.437 54.453 54.840 0.082 0.000 0.819 39 L CB 2.581 44.693 42.059 0.089 0.000 1.294 39 L HN 0.686 nan 8.230 nan 0.000 0.414 40 T N 3.945 118.547 114.554 0.081 0.000 2.786 40 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 40 T C -0.182 174.572 174.700 0.090 0.000 0.992 40 T CA -0.440 61.706 62.100 0.076 0.000 0.954 40 T CB 0.892 69.822 68.868 0.103 0.000 0.934 40 T HN 0.261 nan 8.240 nan 0.000 0.440 41 L N 4.123 125.347 121.223 0.003 0.000 2.290 41 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 41 L C -0.704 176.156 176.870 -0.017 0.000 1.078 41 L CA -0.778 54.001 54.840 -0.101 0.000 0.815 41 L CB 0.250 41.941 42.059 -0.614 0.000 1.162 41 L HN 0.620 nan 8.230 nan 0.000 0.435 42 Y N 3.196 123.559 120.300 0.106 0.000 2.442 42 Y HA 0.722 5.272 4.550 -0.000 0.000 0.344 42 Y C -0.756 175.322 175.900 0.296 0.000 0.976 42 Y CA -0.797 57.331 58.100 0.046 0.000 1.040 42 Y CB 1.870 40.297 38.460 -0.056 0.000 1.228 42 Y HN 0.606 nan 8.280 nan 0.000 0.451 43 A N 5.205 127.807 122.820 -0.363 0.000 2.449 43 A HA 0.743 5.063 4.320 -0.000 0.000 0.302 43 A C -1.279 176.092 177.584 -0.355 0.000 1.048 43 A CA -0.808 51.160 52.037 -0.114 0.000 0.708 43 A CB 1.593 20.795 19.000 0.336 0.000 1.274 43 A HN 0.812 nan 8.150 nan 0.000 0.410 47 V N 3.224 123.040 119.914 -0.162 0.000 2.525 47 V HA 0.371 4.491 4.120 -0.000 0.000 0.299 47 V C 0.194 176.322 176.094 0.057 0.000 1.034 47 V CA -0.914 61.329 62.300 -0.095 0.000 0.863 47 V CB 1.841 33.487 31.823 -0.296 0.000 0.999 47 V HN 0.587 nan 8.190 nan 0.000 0.423 48 V N 3.574 123.545 119.914 0.094 0.000 3.003 48 V HA 0.394 4.514 4.120 -0.000 0.000 0.305 48 V C -1.596 174.589 176.094 0.152 0.000 1.078 48 V CA -1.063 61.291 62.300 0.089 0.000 1.083 48 V CB 0.897 32.742 31.823 0.036 0.000 1.039 48 V HN 0.628 nan 8.190 nan 0.000 0.481 49 P HA -0.063 nan 4.420 nan 0.000 0.218 49 P C 1.549 178.924 177.300 0.125 0.000 1.148 49 P CA 2.192 65.431 63.100 0.231 0.000 0.822 49 P CB 0.013 31.810 31.700 0.161 0.000 0.784 50 A N -0.952 121.858 122.820 -0.016 0.000 2.070 50 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 50 A C 1.508 178.993 177.584 -0.166 0.000 1.159 50 A CA 1.416 53.375 52.037 -0.130 0.000 0.656 50 A CB -1.220 17.624 19.000 -0.260 0.000 0.800 50 A HN 0.267 nan 8.150 nan 0.000 0.453 51 H N -2.465 116.673 119.070 0.113 0.000 2.594 51 H HA 0.111 4.667 4.556 0.000 0.000 0.279 51 H C 1.420 176.836 175.328 0.145 0.000 1.042 51 H CA 0.304 56.419 56.048 0.111 0.000 1.177 51 H CB -0.331 29.493 29.762 0.104 0.000 1.524 51 H HN 0.778 nan 8.280 nan 0.000 0.537 52 H N 1.299 120.432 119.070 0.104 0.000 2.299 52 H HA -0.103 4.453 4.556 -0.000 0.000 0.302 52 H C 0.885 176.246 175.328 0.054 0.000 1.078 52 H CA 1.130 57.179 56.048 0.000 0.000 1.323 52 H CB 0.622 30.257 29.762 -0.213 0.000 1.381 52 H HN 0.211 nan 8.280 nan 0.000 0.498 53 D N 0.703 121.068 120.400 -0.058 0.000 2.123 53 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 53 D C 2.186 178.444 176.300 -0.071 0.000 0.992 53 D CA 1.205 55.132 54.000 -0.122 0.000 0.833 53 D CB -0.451 40.337 40.800 -0.021 0.000 0.954 53 D HN 0.485 nan 8.370 nan 0.000 0.455 54 A N 0.472 123.308 122.820 0.026 0.000 1.933 54 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 54 A C 2.067 179.657 177.584 0.010 0.000 1.175 54 A CA 0.907 52.961 52.037 0.029 0.000 0.628 54 A CB -0.899 18.152 19.000 0.086 0.000 0.814 54 A HN 0.249 nan 8.150 nan 0.000 0.444 55 F N 0.674 120.567 119.950 -0.096 0.000 2.102 55 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 55 F C 1.857 177.531 175.800 -0.210 0.000 1.105 55 F CA 1.731 59.653 58.000 -0.130 0.000 1.239 55 F CB -0.276 38.668 39.000 -0.093 0.000 0.991 55 F HN 0.136 nan 8.300 nan 0.000 0.474 56 L N -0.034 121.005 121.223 -0.307 0.000 2.083 56 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 56 L C 2.818 179.496 176.870 -0.320 0.000 1.083 56 L CA 1.044 55.643 54.840 -0.402 0.000 0.752 56 L CB -1.268 40.590 42.059 -0.333 0.000 0.899 56 L HN 0.271 nan 8.230 nan 0.000 0.433 57 A N 0.255 122.940 122.820 -0.224 0.000 1.908 57 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 57 A C 2.549 180.009 177.584 -0.207 0.000 1.181 57 A CA 1.853 53.787 52.037 -0.171 0.000 0.627 57 A CB -0.660 18.277 19.000 -0.104 0.000 0.818 57 A HN 0.410 nan 8.150 nan 0.000 0.445 58 A N -0.069 122.604 122.820 -0.244 0.000 1.902 58 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 58 A C 2.006 179.395 177.584 -0.324 0.000 1.181 58 A CA 1.583 53.472 52.037 -0.247 0.000 0.623 58 A CB -0.470 18.402 19.000 -0.214 0.000 0.818 58 A HN 0.416 nan 8.150 nan 0.000 0.443 59 I N 0.582 120.877 120.570 -0.457 0.000 2.226 59 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 59 I C 1.648 177.625 176.117 -0.234 0.000 1.100 59 I CA 1.533 62.609 61.300 -0.373 0.000 1.374 59 I CB -1.466 36.236 38.000 -0.497 0.000 1.057 59 I HN 0.286 nan 8.210 nan 0.000 0.413 60 D N 0.474 120.738 120.400 -0.227 0.000 2.144 60 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 60 D C 2.184 178.380 176.300 -0.175 0.000 0.978 60 D CA 1.318 55.219 54.000 -0.166 0.000 0.833 60 D CB -0.208 40.507 40.800 -0.142 0.000 0.961 60 D HN 0.252 nan 8.370 nan 0.000 0.470 61 T N 0.655 115.077 114.554 -0.220 0.000 2.708 61 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 61 T C 2.263 176.788 174.700 -0.292 0.000 1.037 61 T CA 0.853 62.788 62.100 -0.275 0.000 1.146 61 T CB -0.340 68.295 68.868 -0.388 0.000 0.865 61 T HN -0.032 nan 8.240 nan 0.000 0.435 62 V N 1.419 121.164 119.914 -0.282 0.000 2.295 62 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 62 V C 2.723 178.759 176.094 -0.097 0.000 1.049 62 V CA 1.806 64.007 62.300 -0.165 0.000 1.024 62 V CB -0.834 30.952 31.823 -0.061 0.000 0.648 62 V HN 0.436 nan 8.190 nan 0.000 0.447 63 S N 0.354 115.993 115.700 -0.103 0.000 2.374 63 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 63 S C 2.200 176.687 174.600 -0.189 0.000 1.037 63 S CA 1.595 59.725 58.200 -0.116 0.000 1.024 63 S CB -0.553 62.594 63.200 -0.088 0.000 0.861 63 S HN 0.671 nan 8.310 nan 0.000 0.456 64 A N 1.339 124.061 122.820 -0.163 0.000 1.933 64 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 64 A C 2.065 179.548 177.584 -0.169 0.000 1.175 64 A CA 1.429 53.370 52.037 -0.160 0.000 0.628 64 A CB -0.348 18.575 19.000 -0.129 0.000 0.814 64 A HN 0.451 nan 8.150 nan 0.000 0.444 65 K N -0.528 119.782 120.400 -0.151 0.000 2.062 65 K HA 0.076 4.396 4.320 -0.000 0.000 0.205 65 K C 1.785 178.307 176.600 -0.129 0.000 1.051 65 K CA 1.168 57.388 56.287 -0.113 0.000 0.941 65 K CB -0.271 32.182 32.500 -0.079 0.000 0.719 65 K HN 0.444 nan 8.250 nan 0.000 0.440 66 L N 1.006 122.124 121.223 -0.174 0.000 2.109 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 66 L C 2.464 178.929 176.870 -0.675 0.000 1.086 66 L CA 0.935 55.639 54.840 -0.226 0.000 0.760 66 L CB -0.371 41.626 42.059 -0.103 0.000 0.910 66 L HN 0.192 nan 8.230 nan 0.000 0.437 67 R N 0.802 120.767 120.500 -0.892 0.000 2.237 67 R HA -0.072 4.268 4.340 -0.000 0.000 0.219 67 R C 1.708 177.697 176.300 -0.518 0.000 1.080 67 R CA 1.412 56.771 56.100 -1.235 0.000 0.995 67 R CB -0.692 29.180 30.300 -0.713 0.000 0.875 67 R HN 0.386 nan 8.270 nan 0.000 0.462 68 V N -1.098 118.643 119.914 -0.289 0.000 3.623 68 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 68 V C 0.829 176.898 176.094 -0.041 0.000 1.248 68 V CA -0.027 62.200 62.300 -0.121 0.000 1.156 68 V CB -0.453 31.317 31.823 -0.088 0.000 0.870 68 V HN 0.083 nan 8.190 nan 0.000 0.453 69 L N 1.458 122.670 121.223 -0.017 0.000 2.375 69 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 69 L C -2.045 174.913 176.870 0.147 0.000 1.107 69 L CA -1.941 52.948 54.840 0.083 0.000 0.806 69 L CB 0.468 42.617 42.059 0.151 0.000 1.146 69 L HN 0.065 nan 8.230 nan 0.000 0.447 70 P HA 0.060 nan 4.420 nan 0.000 0.264 70 P C 0.718 178.131 177.300 0.189 0.000 1.193 70 P CA 0.529 63.702 63.100 0.122 0.000 0.763 70 P CB 0.684 32.431 31.700 0.079 0.000 0.810 71 G N 2.229 111.137 108.800 0.180 0.000 2.179 71 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 71 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 71 G C 0.029 175.089 174.900 0.268 0.000 0.977 71 G CA -0.328 44.895 45.100 0.205 0.000 0.641 71 G HN 0.556 nan 8.290 nan 0.000 0.533 72 F N 1.691 121.711 119.950 0.117 0.000 2.543 72 F HA 0.533 5.060 4.527 -0.000 0.000 0.375 72 F C 1.413 177.133 175.800 -0.134 0.000 1.075 72 F CA 0.121 58.062 58.000 -0.097 0.000 1.225 72 F CB 0.374 39.330 39.000 -0.073 0.000 1.099 72 F HN -0.010 nan 8.300 nan 0.000 0.561 73 L N 3.546 124.257 121.223 -0.853 0.000 2.347 73 L HA 0.254 4.594 4.340 -0.000 0.000 0.196 73 L C 0.417 176.776 176.870 -0.851 0.000 1.072 73 L CA 0.537 55.011 54.840 -0.611 0.000 0.817 73 L CB -0.411 41.401 42.059 -0.412 0.000 1.029 73 L HN 0.693 nan 8.230 nan 0.000 0.478 74 S N -0.891 114.043 115.700 -1.277 0.000 2.595 74 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 74 S C -1.338 172.856 174.600 -0.677 0.000 1.145 74 S CA -0.814 56.893 58.200 -0.823 0.000 0.825 74 S CB 2.094 65.071 63.200 -0.372 0.000 1.107 74 S HN 0.113 nan 8.310 nan 0.000 0.461 75 L N 1.162 122.311 121.223 -0.124 0.000 2.408 75 L HA 0.939 5.279 4.340 -0.000 0.000 0.268 75 L C -0.939 175.959 176.870 0.046 0.000 0.986 75 L CA -0.601 54.255 54.840 0.026 0.000 0.820 75 L CB 1.769 43.962 42.059 0.224 0.000 1.303 75 L HN 1.254 nan 8.230 nan 0.000 0.411 76 A N 4.737 127.610 122.820 0.087 0.000 2.356 76 A HA 0.725 5.045 4.320 -0.000 0.000 0.310 76 A C -1.813 175.916 177.584 0.241 0.000 1.075 76 A CA -0.485 51.615 52.037 0.105 0.000 0.746 76 A CB 1.674 20.644 19.000 -0.050 0.000 1.221 76 A HN 0.654 nan 8.150 nan 0.000 0.443 77 L N 2.177 123.534 121.223 0.222 0.000 2.319 77 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 77 L C -0.552 176.553 176.870 0.392 0.000 1.005 77 L CA 0.034 55.058 54.840 0.308 0.000 0.828 77 L CB 1.135 43.313 42.059 0.200 0.000 1.227 77 L HN 0.643 nan 8.230 nan 0.000 0.415 78 K N 4.705 125.398 120.400 0.488 0.000 2.345 78 K HA 0.406 4.726 4.320 -0.000 0.000 0.255 78 K C -1.024 175.893 176.600 0.528 0.000 0.934 78 K CA -0.703 55.858 56.287 0.457 0.000 0.801 78 K CB 2.612 35.327 32.500 0.358 0.000 1.137 78 K HN 0.629 nan 8.250 nan 0.000 0.424 82 G N 0.342 109.288 108.800 0.243 0.000 2.489 82 G HA2 0.536 4.496 3.960 -0.000 0.000 0.305 82 G HA3 0.536 4.496 3.960 -0.000 0.000 0.305 82 G C -2.653 172.387 174.900 0.233 0.000 1.311 82 G CA -0.041 45.241 45.100 0.303 0.000 0.813 82 G HN 0.184 nan 8.290 nan 0.000 0.480 83 D N -0.606 119.873 120.400 0.132 0.000 2.896 83 D HA 0.573 5.213 4.640 -0.000 0.000 0.241 83 D C -0.155 176.000 176.300 -0.242 0.000 1.188 83 D CA -0.217 53.697 54.000 -0.143 0.000 0.879 83 D CB 2.246 43.010 40.800 -0.060 0.000 1.553 83 D HN 0.387 nan 8.370 nan 0.000 0.515 84 S N 1.983 117.301 115.700 -0.637 0.000 2.549 84 S HA 0.497 4.967 4.470 -0.000 0.000 0.279 84 S C 0.276 174.800 174.600 -0.126 0.000 1.321 84 S CA -0.246 57.703 58.200 -0.417 0.000 1.054 84 S CB 0.096 62.997 63.200 -0.498 0.000 0.899 84 S HN 0.480 nan 8.310 nan 0.000 0.497 88 K N 1.014 121.209 120.400 -0.342 0.000 2.459 88 K HA 0.225 4.545 4.320 -0.000 0.000 0.193 88 K C 0.591 176.946 176.600 -0.408 0.000 1.030 88 K CA 0.645 56.643 56.287 -0.481 0.000 1.026 88 K CB -0.236 31.638 32.500 -1.042 0.000 0.809 88 K HN 0.632 nan 8.250 nan 0.000 0.504 89 N N 0.706 119.262 118.700 -0.239 0.000 2.747 89 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 89 N C -0.675 174.804 175.510 -0.053 0.000 1.107 89 N CA 0.693 53.692 53.050 -0.085 0.000 0.707 89 N CB -1.890 36.586 38.487 -0.019 0.000 1.054 89 N HN 0.209 nan 8.380 nan 0.000 0.555 90 Y N 0.359 120.644 120.300 -0.025 0.000 2.607 90 Y HA 0.138 4.688 4.550 0.000 0.000 0.348 90 Y C -1.150 174.804 175.900 0.090 0.000 1.261 90 Y CA -1.216 56.865 58.100 -0.033 0.000 1.480 90 Y CB -0.652 37.717 38.460 -0.152 0.000 1.358 90 Y HN 0.042 nan 8.280 nan 0.000 0.630 91 P HA -0.038 nan 4.420 nan 0.000 0.266 91 P C 0.496 177.965 177.300 0.283 0.000 1.193 91 P CA 0.128 63.396 63.100 0.280 0.000 0.770 91 P CB 0.443 32.309 31.700 0.277 0.000 0.836 92 E N 0.170 120.467 120.200 0.161 0.000 2.267 92 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 92 E C 1.436 178.087 176.600 0.085 0.000 0.998 92 E CA 1.448 57.922 56.400 0.123 0.000 0.830 92 E CB -0.848 28.895 29.700 0.072 0.000 0.751 92 E HN 0.346 nan 8.360 nan 0.000 0.491 93 T N -0.348 114.219 114.554 0.021 0.000 2.897 93 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 93 T C 0.682 175.264 174.700 -0.197 0.000 1.084 93 T CA 1.111 63.135 62.100 -0.126 0.000 1.123 93 T CB -0.321 68.397 68.868 -0.250 0.000 0.865 93 T HN 0.405 nan 8.240 nan 0.000 0.496 94 Y N 0.915 121.243 120.300 0.046 0.000 2.490 94 Y HA 0.372 4.922 4.550 -0.000 0.000 0.281 94 Y C 1.077 177.041 175.900 0.106 0.000 1.174 94 Y CA -0.279 57.846 58.100 0.041 0.000 1.295 94 Y CB 0.017 38.472 38.460 -0.008 0.000 1.062 94 Y HN 0.038 nan 8.280 nan 0.000 0.522 95 K N 0.826 121.373 120.400 0.246 0.000 2.466 95 K HA 0.069 4.389 4.320 -0.000 0.000 0.278 95 K C 1.248 178.042 176.600 0.322 0.000 1.048 95 K CA 1.043 57.494 56.287 0.273 0.000 1.088 95 K CB -0.210 32.461 32.500 0.285 0.000 0.884 95 K HN 0.545 nan 8.250 nan 0.000 0.478 96 G N 2.576 111.482 108.800 0.177 0.000 2.187 96 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 96 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 96 G C 0.593 175.508 174.900 0.025 0.000 1.000 96 G CA 0.614 45.678 45.100 -0.059 0.000 0.718 96 G HN 0.765 nan 8.290 nan 0.000 0.519 97 V N -2.287 117.698 119.914 0.119 0.000 2.913 97 V HA 0.222 4.342 4.120 -0.000 0.000 0.260 97 V C 2.032 178.149 176.094 0.038 0.000 1.098 97 V CA 2.027 64.382 62.300 0.091 0.000 1.121 97 V CB -0.293 31.588 31.823 0.096 0.000 0.714 97 V HN 0.443 nan 8.190 nan 0.000 0.487 98 L N 0.264 121.509 121.223 0.036 0.000 2.818 98 L HA 0.508 4.848 4.340 -0.000 0.000 0.243 98 L C 2.441 179.328 176.870 0.028 0.000 1.185 98 L CA 0.380 55.220 54.840 0.000 0.000 0.988 98 L CB -0.273 41.772 42.059 -0.023 0.000 1.292 98 L HN 0.280 nan 8.230 nan 0.000 0.519 99 A N 0.619 123.422 122.820 -0.028 0.000 1.948 99 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 99 A C 1.973 179.492 177.584 -0.108 0.000 1.177 99 A CA 2.416 54.360 52.037 -0.155 0.000 0.636 99 A CB -0.472 18.242 19.000 -0.477 0.000 0.815 99 A HN 0.470 nan 8.150 nan 0.000 0.449 100 T N -4.913 109.599 114.554 -0.071 0.000 3.288 100 T HA 0.617 4.967 4.350 -0.000 0.000 0.293 100 T C 1.187 175.868 174.700 -0.032 0.000 1.008 100 T CA 0.654 62.730 62.100 -0.040 0.000 0.929 100 T CB 0.404 69.245 68.868 -0.045 0.000 1.152 100 T HN 0.465 nan 8.240 nan 0.000 0.517 101 A N 0.711 123.490 122.820 -0.068 0.000 1.933 101 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 101 A C 1.778 179.241 177.584 -0.202 0.000 1.175 101 A CA 1.035 52.975 52.037 -0.161 0.000 0.628 101 A CB -0.877 17.973 19.000 -0.250 0.000 0.814 101 A HN 0.571 nan 8.150 nan 0.000 0.444 102 Y N 0.066 120.324 120.300 -0.071 0.000 2.263 102 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 102 Y C 2.187 178.047 175.900 -0.067 0.000 1.130 102 Y CA 1.159 59.217 58.100 -0.070 0.000 1.179 102 Y CB -0.413 37.984 38.460 -0.105 0.000 0.998 102 Y HN 0.162 nan 8.280 nan 0.000 0.532 103 L N -0.302 120.971 121.223 0.083 0.000 2.042 103 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 103 L C 1.831 178.689 176.870 -0.020 0.000 1.076 103 L CA 1.464 56.313 54.840 0.015 0.000 0.749 103 L CB -0.557 41.514 42.059 0.021 0.000 0.893 103 L HN 0.208 nan 8.230 nan 0.000 0.432 104 D N 0.153 120.538 120.400 -0.025 0.000 2.144 104 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 104 D C 2.136 178.406 176.300 -0.050 0.000 0.984 104 D CA 1.470 55.446 54.000 -0.039 0.000 0.834 104 D CB -0.300 40.472 40.800 -0.046 0.000 0.955 104 D HN 0.366 nan 8.370 nan 0.000 0.465 105 G N 0.673 109.442 108.800 -0.051 0.000 2.408 105 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 105 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 105 G C 1.870 176.724 174.900 -0.077 0.000 1.150 105 G CA 0.570 45.643 45.100 -0.045 0.000 0.776 105 G HN 0.226 nan 8.290 nan 0.000 0.542 106 V N 1.605 121.440 119.914 -0.132 0.000 2.295 106 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 106 V C 3.312 179.312 176.094 -0.157 0.000 1.049 106 V CA 2.010 64.149 62.300 -0.269 0.000 1.024 106 V CB -0.841 30.699 31.823 -0.472 0.000 0.648 106 V HN 0.455 nan 8.190 nan 0.000 0.447 107 A N -0.370 122.395 122.820 -0.091 0.000 2.070 107 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 107 A C 2.205 179.768 177.584 -0.036 0.000 1.159 107 A CA 1.794 53.803 52.037 -0.046 0.000 0.656 107 A CB -0.447 18.538 19.000 -0.024 0.000 0.800 107 A HN 0.591 nan 8.150 nan 0.000 0.453 108 A N -2.079 120.715 122.820 -0.044 0.000 2.195 108 A HA 0.430 4.750 4.320 -0.000 0.000 0.210 108 A C 1.831 179.394 177.584 -0.035 0.000 1.165 108 A CA 1.135 53.152 52.037 -0.033 0.000 0.806 108 A CB -0.693 18.287 19.000 -0.033 0.000 0.847 108 A HN 1.787 nan 8.150 nan 0.000 0.482 109 G N -0.492 108.276 108.800 -0.053 0.000 2.155 109 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 109 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 109 G C 0.961 175.836 174.900 -0.041 0.000 0.983 109 G CA 1.611 46.680 45.100 -0.051 0.000 0.676 109 G HN 1.244 nan 8.290 nan 0.000 0.528 110 T N -3.248 111.283 114.554 -0.037 0.000 3.067 110 T HA 0.400 4.750 4.350 -0.000 0.000 0.257 110 T C 0.853 175.552 174.700 -0.003 0.000 1.105 110 T CA 1.241 63.330 62.100 -0.019 0.000 1.104 110 T CB 0.411 69.268 68.868 -0.018 0.000 0.925 110 T HN 0.579 nan 8.240 nan 0.000 0.498 111 Q N 1.441 121.235 119.800 -0.010 0.000 2.413 111 Q HA 0.508 4.848 4.340 -0.000 0.000 0.276 111 Q C -2.741 173.200 176.000 -0.098 0.000 1.099 111 Q CA -2.711 53.107 55.803 0.024 0.000 0.814 111 Q CB 2.324 31.173 28.738 0.185 0.000 1.379 111 Q HN 0.149 nan 8.270 nan 0.000 0.436 112 P HA -0.009 nan 4.420 nan 0.000 0.275 112 P C -1.103 175.975 177.300 -0.371 0.000 1.270 112 P CA -0.124 62.813 63.100 -0.271 0.000 0.791 112 P CB 0.485 31.971 31.700 -0.356 0.000 1.089 113 Y N -0.808 119.317 120.300 -0.292 0.000 2.425 113 Y HA 0.201 4.751 4.550 -0.000 0.000 0.331 113 Y C 0.543 176.195 175.900 -0.413 0.000 1.157 113 Y CA 0.649 58.575 58.100 -0.289 0.000 1.372 113 Y CB -0.048 38.285 38.460 -0.213 0.000 1.253 113 Y HN 0.111 nan 8.280 nan 0.000 0.536 114 F N 3.089 122.953 119.950 -0.144 0.000 2.426 114 F HA 0.395 4.922 4.527 -0.000 0.000 0.348 114 F C -0.900 174.810 175.800 -0.150 0.000 1.124 114 F CA -0.931 56.998 58.000 -0.117 0.000 1.008 114 F CB 0.657 39.526 39.000 -0.220 0.000 1.139 114 F HN 0.316 nan 8.300 nan 0.000 0.452 115 Y N 2.081 122.532 120.300 0.251 0.000 2.391 115 Y HA 0.429 4.979 4.550 -0.000 0.000 0.341 115 Y C -0.331 175.718 175.900 0.249 0.000 0.965 115 Y CA -1.160 57.112 58.100 0.287 0.000 1.067 115 Y CB 1.624 40.251 38.460 0.278 0.000 1.199 115 Y HN 0.445 nan 8.280 nan 0.000 0.450 116 N N 2.648 121.595 118.700 0.412 0.000 2.361 116 N HA 0.508 5.248 4.740 -0.000 0.000 0.302 116 N C -1.791 173.835 175.510 0.193 0.000 1.074 116 N CA -0.658 52.474 53.050 0.137 0.000 0.850 116 N CB 2.112 40.599 38.487 0.001 0.000 1.228 116 N HN 0.489 nan 8.380 nan 0.000 0.491 117 L N 2.343 123.559 121.223 -0.013 0.000 2.356 117 L HA 0.623 4.963 4.340 -0.000 0.000 0.277 117 L C -1.727 175.133 176.870 -0.017 0.000 0.996 117 L CA -0.453 54.463 54.840 0.127 0.000 0.822 117 L CB 0.537 42.711 42.059 0.192 0.000 1.256 117 L HN 0.335 nan 8.230 nan 0.000 0.413 118 F N 4.963 124.941 119.950 0.047 0.000 2.449 118 F HA 0.599 5.126 4.527 -0.000 0.000 0.342 118 F C -0.211 175.529 175.800 -0.099 0.000 1.127 118 F CA -0.836 57.190 58.000 0.043 0.000 0.975 118 F CB 1.903 40.920 39.000 0.029 0.000 1.146 118 F HN 0.084 nan 8.300 nan 0.000 0.444 119 V N 4.209 124.089 119.914 -0.055 0.000 2.326 119 V HA 0.526 4.646 4.120 -0.000 0.000 0.281 119 V C -0.341 175.527 176.094 -0.377 0.000 1.015 119 V CA -0.847 61.288 62.300 -0.274 0.000 0.823 119 V CB 1.214 32.773 31.823 -0.440 0.000 1.009 119 V HN 0.497 nan 8.190 nan 0.000 0.436 120 R N 3.948 124.112 120.500 -0.560 0.000 2.229 120 R HA 0.706 5.046 4.340 -0.000 0.000 0.328 120 R C -1.016 174.802 176.300 -0.803 0.000 1.009 120 R CA -0.152 55.670 56.100 -0.462 0.000 0.864 120 R CB 0.728 30.808 30.300 -0.366 0.000 1.085 120 R HN 0.515 nan 8.270 nan 0.000 0.453 121 F N -0.092 119.768 119.950 -0.150 0.000 2.556 121 F HA 0.447 4.974 4.527 -0.000 0.000 0.327 121 F C 1.339 177.100 175.800 -0.064 0.000 1.059 121 F CA -0.921 57.022 58.000 -0.096 0.000 0.953 121 F CB 1.616 40.590 39.000 -0.043 0.000 1.227 121 F HN 0.575 nan 8.300 nan 0.000 0.478 122 A N 0.329 123.242 122.820 0.155 0.000 1.969 122 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 122 A C -0.046 177.587 177.584 0.081 0.000 1.169 122 A CA 1.982 54.067 52.037 0.080 0.000 0.635 122 A CB -0.842 18.202 19.000 0.072 0.000 0.810 122 A HN 0.823 nan 8.150 nan 0.000 0.445 123 D N -5.946 114.517 120.400 0.106 0.000 2.738 123 D HA 0.347 4.987 4.640 -0.000 0.000 0.308 123 D C 0.825 177.154 176.300 0.050 0.000 1.311 123 D CA 0.086 54.125 54.000 0.066 0.000 0.799 123 D CB 0.228 41.055 40.800 0.045 0.000 1.332 123 D HN -0.010 nan 8.370 nan 0.000 0.441 124 G N -0.407 108.408 108.800 0.025 0.000 2.422 124 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 124 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 124 G C 1.178 176.062 174.900 -0.026 0.000 1.146 124 G CA 0.857 45.958 45.100 0.002 0.000 0.769 124 G HN 0.451 nan 8.290 nan 0.000 0.547 125 R N 0.716 121.208 120.500 -0.012 0.000 2.070 125 R HA 0.005 4.345 4.340 -0.000 0.000 0.233 125 R C 3.006 179.274 176.300 -0.054 0.000 1.137 125 R CA 1.309 57.396 56.100 -0.021 0.000 0.945 125 R CB -0.573 29.726 30.300 -0.001 0.000 0.845 125 R HN 0.320 nan 8.270 nan 0.000 0.430 126 A N 1.617 124.415 122.820 -0.037 0.000 1.902 126 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 126 A C 2.461 179.824 177.584 -0.369 0.000 1.181 126 A CA 1.640 53.639 52.037 -0.062 0.000 0.623 126 A CB -0.673 18.395 19.000 0.114 0.000 0.818 126 A HN 0.409 nan 8.150 nan 0.000 0.443 127 A N -0.102 122.452 122.820 -0.444 0.000 1.877 127 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 127 A C 2.191 179.475 177.584 -0.500 0.000 1.186 127 A CA 2.196 53.732 52.037 -0.836 0.000 0.620 127 A CB -0.466 18.337 19.000 -0.329 0.000 0.822 127 A HN 0.482 nan 8.150 nan 0.000 0.443 128 R N 0.198 120.555 120.500 -0.238 0.000 2.081 128 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 128 R C 1.968 178.196 176.300 -0.121 0.000 1.131 128 R CA 1.909 57.932 56.100 -0.128 0.000 0.960 128 R CB -0.755 29.508 30.300 -0.061 0.000 0.856 128 R HN 0.384 nan 8.270 nan 0.000 0.436 129 A N -0.264 122.476 122.820 -0.134 0.000 2.168 129 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 129 A C 2.121 179.655 177.584 -0.083 0.000 1.152 129 A CA 1.072 53.060 52.037 -0.081 0.000 0.716 129 A CB -0.553 18.418 19.000 -0.049 0.000 0.794 129 A HN 0.457 nan 8.150 nan 0.000 0.465 130 A N -1.050 121.666 122.820 -0.173 0.000 2.066 130 A HA 0.358 4.678 4.320 -0.000 0.000 0.218 130 A C 1.880 179.473 177.584 0.016 0.000 1.157 130 A CA 1.217 53.200 52.037 -0.091 0.000 0.670 130 A CB -0.989 17.840 19.000 -0.284 0.000 0.804 130 A HN 1.813 nan 8.150 nan 0.000 0.453 131 G N -1.556 107.245 108.800 0.001 0.000 2.273 131 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.280 131 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.280 131 G C 0.430 175.384 174.900 0.091 0.000 1.047 131 G CA 0.544 45.669 45.100 0.042 0.000 0.869 131 G HN 0.758 nan 8.290 nan 0.000 0.502 132 F N 0.856 120.779 119.950 -0.045 0.000 2.171 132 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 132 F C 2.300 178.109 175.800 0.014 0.000 1.090 132 F CA 2.138 60.112 58.000 -0.042 0.000 1.293 132 F CB -0.016 38.885 39.000 -0.165 0.000 1.013 132 F HN 0.377 nan 8.300 nan 0.000 0.486 133 E N 0.804 120.997 120.200 -0.011 0.000 2.085 133 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 133 E C 2.142 178.759 176.600 0.028 0.000 0.994 133 E CA 1.716 58.146 56.400 0.050 0.000 0.801 133 E CB -0.692 29.118 29.700 0.184 0.000 0.743 133 E HN 0.367 nan 8.360 nan 0.000 0.453 134 A N 0.492 123.324 122.820 0.020 0.000 1.902 134 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 134 A C 2.380 179.965 177.584 0.001 0.000 1.181 134 A CA 1.482 53.533 52.037 0.023 0.000 0.623 134 A CB -0.772 18.242 19.000 0.023 0.000 0.818 134 A HN 0.349 nan 8.150 nan 0.000 0.443 135 L N -2.156 119.056 121.223 -0.019 0.000 2.017 135 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 135 L C 2.482 179.342 176.870 -0.018 0.000 1.073 135 L CA 1.747 56.611 54.840 0.040 0.000 0.745 135 L CB -0.587 41.493 42.059 0.036 0.000 0.894 135 L HN 0.503 nan 8.230 nan 0.000 0.432 136 F N 1.238 120.944 119.950 -0.406 0.000 2.095 136 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 136 F C 2.578 178.347 175.800 -0.052 0.000 1.104 136 F CA 2.049 59.860 58.000 -0.315 0.000 1.232 136 F CB -0.018 38.682 39.000 -0.499 0.000 0.987 136 F HN 0.058 nan 8.300 nan 0.000 0.475 137 E N -0.234 120.060 120.200 0.157 0.000 2.072 137 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 137 E C 2.037 178.622 176.600 -0.025 0.000 0.985 137 E CA 2.191 58.685 56.400 0.158 0.000 0.801 137 E CB -0.642 29.164 29.700 0.177 0.000 0.750 137 E HN 0.376 nan 8.360 nan 0.000 0.452 138 T N -0.122 114.357 114.554 -0.125 0.000 2.770 138 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 138 T C 1.358 175.804 174.700 -0.424 0.000 1.039 138 T CA 1.420 63.331 62.100 -0.315 0.000 1.142 138 T CB -0.257 68.321 68.868 -0.484 0.000 0.868 138 T HN 0.308 nan 8.240 nan 0.000 0.435 139 H N -0.665 118.322 119.070 -0.137 0.000 2.506 139 H HA 0.364 4.920 4.556 -0.000 0.000 0.289 139 H C 2.051 177.258 175.328 -0.201 0.000 1.009 139 H CA 0.605 56.561 56.048 -0.154 0.000 1.303 139 H CB 0.486 30.160 29.762 -0.146 0.000 1.453 139 H HN 0.306 nan 8.280 nan 0.000 0.526 140 I N -0.523 119.910 120.570 -0.229 0.000 2.899 140 I HA -0.099 4.071 4.170 -0.000 0.000 0.257 140 I C 2.492 178.429 176.117 -0.300 0.000 1.115 140 I CA 0.265 61.374 61.300 -0.317 0.000 1.451 140 I CB -0.229 37.435 38.000 -0.559 0.000 1.251 140 I HN 0.186 nan 8.210 nan 0.000 0.456 141 H N 2.339 121.018 119.070 -0.652 0.000 2.357 141 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 141 H C -0.761 174.525 175.328 -0.070 0.000 1.108 141 H CA 1.701 57.551 56.048 -0.329 0.000 1.273 141 H CB -0.528 29.151 29.762 -0.139 0.000 1.367 141 H HN 0.147 nan 8.280 nan 0.000 0.498 142 P HA -0.093 nan 4.420 nan 0.000 0.226 142 P C 0.968 178.247 177.300 -0.036 0.000 1.153 142 P CA 1.023 64.078 63.100 -0.075 0.000 0.777 142 P CB -0.027 31.592 31.700 -0.136 0.000 0.794 143 L N -1.615 119.579 121.223 -0.048 0.000 2.591 143 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 143 L C 1.025 177.884 176.870 -0.017 0.000 1.133 143 L CA 0.148 54.900 54.840 -0.148 0.000 0.880 143 L CB -0.388 41.675 42.059 0.007 0.000 1.033 143 L HN -0.062 nan 8.230 nan 0.000 0.450 144 L N 0.425 121.694 121.223 0.076 0.000 2.865 144 L HA 0.217 4.557 4.340 -0.000 0.000 0.233 144 L C -0.630 176.131 176.870 -0.181 0.000 1.320 144 L CA -0.146 54.698 54.840 0.008 0.000 1.225 144 L CB -0.778 41.319 42.059 0.065 0.000 1.542 144 L HN 0.216 nan 8.230 nan 0.000 0.432 145 H N -0.484 118.620 119.070 0.057 0.000 2.690 145 H HA 0.666 5.222 4.556 -0.000 0.000 0.368 145 H C 0.018 175.429 175.328 0.138 0.000 1.150 145 H CA -0.384 55.712 56.048 0.080 0.000 1.174 145 H CB 1.710 31.500 29.762 0.047 0.000 1.684 145 H HN 0.305 nan 8.280 nan 0.000 0.538 149 P HA 0.447 nan 4.420 nan 0.000 0.265 149 P C 0.652 177.957 177.300 0.008 0.000 1.187 149 P CA 1.558 64.664 63.100 0.009 0.000 0.766 149 P CB 0.270 31.975 31.700 0.009 0.000 0.820 150 R N 1.682 122.185 120.500 0.005 0.000 3.525 150 R HA -0.049 4.291 4.340 -0.000 0.000 0.276 150 R C 1.311 177.613 176.300 0.005 0.000 1.116 150 R CA 1.981 58.084 56.100 0.004 0.000 0.745 150 R CB -2.903 27.399 30.300 0.004 0.000 1.185 150 R HN 1.406 nan 8.270 nan 0.000 0.454 151 G N -3.047 105.756 108.800 0.005 0.000 2.184 151 G HA2 0.042 4.002 3.960 -0.000 0.000 0.264 151 G HA3 0.042 4.002 3.960 -0.000 0.000 0.264 151 G C 1.526 176.432 174.900 0.010 0.000 0.975 151 G CA 1.013 46.116 45.100 0.005 0.000 0.642 151 G HN 2.353 nan 8.290 nan 0.000 0.536 152 G N -0.127 108.680 108.800 0.011 0.000 2.630 152 G HA2 0.384 4.344 3.960 -0.000 0.000 0.236 152 G HA3 0.384 4.344 3.960 -0.000 0.000 0.236 152 G C -0.200 174.714 174.900 0.022 0.000 1.248 152 G CA 0.218 45.326 45.100 0.013 0.000 0.844 152 G HN 0.264 nan 8.290 nan 0.000 0.588 153 D N 0.608 121.019 120.400 0.019 0.000 2.339 153 D HA 0.353 4.993 4.640 -0.000 0.000 0.256 153 D C 0.980 177.312 176.300 0.054 0.000 1.214 153 D CA 0.311 54.328 54.000 0.027 0.000 0.877 153 D CB 1.284 42.079 40.800 -0.008 0.000 1.111 153 D HN 0.434 nan 8.370 nan 0.000 0.478 154 G N 2.474 111.326 108.800 0.087 0.000 2.588 154 G HA2 0.420 4.380 3.960 -0.000 0.000 0.281 154 G HA3 0.420 4.380 3.960 -0.000 0.000 0.281 154 G C -2.230 172.749 174.900 0.132 0.000 1.236 154 G CA -0.913 44.242 45.100 0.093 0.000 0.969 154 G HN 0.275 nan 8.290 nan 0.000 0.504 155 P HA 0.097 nan 4.420 nan 0.000 0.269 155 P C -0.201 177.154 177.300 0.092 0.000 1.215 155 P CA -0.193 62.965 63.100 0.096 0.000 0.780 155 P CB 0.854 32.588 31.700 0.056 0.000 0.898 156 E N 1.517 121.743 120.200 0.043 0.000 2.376 156 E HA 0.083 4.433 4.350 -0.000 0.000 0.266 156 E C -0.485 176.058 176.600 -0.095 0.000 1.009 156 E CA -0.305 55.979 56.400 -0.193 0.000 0.902 156 E CB 0.072 29.674 29.700 -0.164 0.000 0.972 156 E HN 0.367 nan 8.360 nan 0.000 0.439 157 L N 6.721 127.875 121.223 -0.116 0.000 2.312 157 L HA 0.206 4.546 4.340 -0.000 0.000 0.287 157 L C -0.006 176.859 176.870 -0.009 0.000 1.091 157 L CA -0.392 54.426 54.840 -0.035 0.000 0.846 157 L CB 0.113 42.154 42.059 -0.030 0.000 1.219 157 L HN 0.468 nan 8.230 nan 0.000 0.439 158 L N 3.215 124.446 121.223 0.012 0.000 2.453 158 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 158 L C 0.791 177.690 176.870 0.049 0.000 1.182 158 L CA -0.090 54.765 54.840 0.024 0.000 0.858 158 L CB 0.711 42.781 42.059 0.018 0.000 1.120 158 L HN 0.627 nan 8.230 nan 0.000 0.474 159 A N 3.542 126.390 122.820 0.046 0.000 2.306 159 A HA 0.331 4.651 4.320 -0.000 0.000 0.314 159 A C -0.936 176.667 177.584 0.032 0.000 1.164 159 A CA -0.412 51.672 52.037 0.079 0.000 0.822 159 A CB 0.479 19.559 19.000 0.134 0.000 1.130 159 A HN 0.594 nan 8.150 nan 0.000 0.496 160 Y N 2.021 122.306 120.300 -0.025 0.000 2.402 160 Y HA 0.466 5.016 4.550 -0.000 0.000 0.333 160 Y C 0.362 176.207 175.900 -0.092 0.000 1.076 160 Y CA 0.465 58.539 58.100 -0.042 0.000 1.299 160 Y CB 0.441 38.921 38.460 0.033 0.000 1.197 160 Y HN 0.662 nan 8.280 nan 0.000 0.517 161 R N 4.481 124.525 120.500 -0.760 0.000 2.621 161 R HA 0.903 5.243 4.340 -0.000 0.000 0.292 161 R C -1.409 174.484 176.300 -0.678 0.000 0.969 161 R CA -0.958 54.720 56.100 -0.705 0.000 0.887 161 R CB 1.941 31.504 30.300 -1.228 0.000 1.180 161 R HN 0.723 nan 8.270 nan 0.000 0.450 162 A N 1.593 124.332 122.820 -0.136 0.000 2.609 162 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 162 A C -1.443 176.340 177.584 0.333 0.000 1.096 162 A CA -0.692 51.363 52.037 0.031 0.000 0.684 162 A CB 1.808 20.873 19.000 0.109 0.000 1.282 162 A HN 0.345 nan 8.150 nan 0.000 0.412 163 V N 1.413 121.473 119.914 0.244 0.000 2.417 163 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 163 V C -0.474 175.660 176.094 0.067 0.000 1.024 163 V CA -0.238 62.184 62.300 0.203 0.000 0.861 163 V CB 1.041 32.983 31.823 0.198 0.000 0.985 163 V HN 0.675 nan 8.190 nan 0.000 0.436 164 L N 4.720 125.969 121.223 0.043 0.000 2.346 164 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 164 L C -0.272 176.591 176.870 -0.013 0.000 1.007 164 L CA -0.594 54.228 54.840 -0.029 0.000 0.818 164 L CB 2.012 44.023 42.059 -0.081 0.000 1.284 164 L HN 0.579 nan 8.230 nan 0.000 0.424 165 Q N 0.928 120.708 119.800 -0.034 0.000 2.245 165 Q HA 0.411 4.751 4.340 -0.000 0.000 0.256 165 Q C -0.847 175.165 176.000 0.020 0.000 0.942 165 Q CA -0.586 55.214 55.803 -0.005 0.000 0.896 165 Q CB 2.275 31.002 28.738 -0.018 0.000 1.272 165 Q HN 0.528 nan 8.270 nan 0.000 0.442 166 S N 1.592 117.315 115.700 0.038 0.000 2.404 166 S HA 0.106 4.576 4.470 -0.000 0.000 0.309 166 S C 1.010 175.634 174.600 0.039 0.000 1.076 166 S CA -0.450 57.781 58.200 0.051 0.000 1.095 166 S CB 0.890 64.129 63.200 0.064 0.000 0.972 166 S HN 0.464 nan 8.310 nan 0.000 0.484 167 V N 3.575 123.522 119.914 0.054 0.000 2.379 167 V HA 0.054 4.174 4.120 -0.000 0.000 0.245 167 V C 0.855 176.956 176.094 0.012 0.000 1.044 167 V CA 1.000 63.333 62.300 0.055 0.000 1.036 167 V CB -0.179 31.708 31.823 0.108 0.000 0.664 167 V HN 0.623 nan 8.190 nan 0.000 0.453 168 V N -1.909 117.994 119.914 -0.017 0.000 3.167 168 V HA 0.815 4.935 4.120 -0.000 0.000 0.293 168 V C -1.557 174.458 176.094 -0.132 0.000 1.379 168 V CA 0.069 62.329 62.300 -0.065 0.000 1.019 168 V CB 1.962 33.742 31.823 -0.070 0.000 1.115 168 V HN 0.412 nan 8.190 nan 0.000 0.442 169 A N 2.830 125.514 122.820 -0.226 0.000 2.569 169 A HA 1.099 5.419 4.320 -0.000 0.000 0.290 169 A C -0.162 177.209 177.584 -0.356 0.000 1.136 169 A CA -0.155 51.605 52.037 -0.462 0.000 0.710 169 A CB 1.859 20.174 19.000 -1.142 0.000 1.303 169 A HN 2.379 nan 8.150 nan 0.000 0.413 170 G N -0.748 107.842 108.800 -0.350 0.000 2.506 170 G HA2 0.630 4.590 3.960 -0.000 0.000 0.292 170 G HA3 0.630 4.590 3.960 -0.000 0.000 0.292 170 G C -1.718 173.229 174.900 0.077 0.000 1.425 170 G CA 0.261 45.259 45.100 -0.170 0.000 0.788 170 G HN 1.240 nan 8.290 nan 0.000 0.490 171 D N -1.979 118.455 120.400 0.057 0.000 3.076 171 D HA 0.323 4.963 4.640 -0.000 0.000 0.301 171 D C 0.989 177.218 176.300 -0.119 0.000 1.260 171 D CA -0.801 53.231 54.000 0.053 0.000 1.027 171 D CB 0.576 41.504 40.800 0.213 0.000 1.370 171 D HN 0.324 nan 8.370 nan 0.000 0.602 172 R N -1.316 119.018 120.500 -0.276 0.000 2.280 172 R HA 0.064 4.404 4.340 -0.000 0.000 0.207 172 R C 0.913 176.953 176.300 -0.434 0.000 1.043 172 R CA 0.929 56.774 56.100 -0.426 0.000 1.006 172 R CB -0.173 29.753 30.300 -0.624 0.000 0.885 172 R HN 0.443 nan 8.270 nan 0.000 0.467 173 H N -1.950 117.118 119.070 -0.004 0.000 3.017 173 H HA 0.444 5.000 4.556 -0.000 0.000 0.255 173 H C 0.191 175.479 175.328 -0.068 0.000 0.990 173 H CA 0.535 56.575 56.048 -0.013 0.000 1.205 173 H CB 1.088 30.864 29.762 0.024 0.000 1.460 173 H HN 0.141 nan 8.280 nan 0.000 0.478 174 A N 0.738 123.515 122.820 -0.072 0.000 2.601 174 A HA 0.582 4.902 4.320 -0.000 0.000 0.291 174 A C -1.404 175.818 177.584 -0.604 0.000 1.075 174 A CA -0.602 51.254 52.037 -0.301 0.000 0.671 174 A CB 1.045 19.857 19.000 -0.314 0.000 1.277 174 A HN 0.065 nan 8.150 nan 0.000 0.417 175 I N 0.710 120.928 120.570 -0.587 0.000 2.441 175 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 175 I C -1.437 174.289 176.117 -0.652 0.000 0.994 175 I CA -0.546 60.411 61.300 -0.570 0.000 1.144 175 I CB 1.665 39.498 38.000 -0.278 0.000 1.314 175 I HN 0.604 nan 8.210 nan 0.000 0.445 176 Y N 5.295 125.514 120.300 -0.135 0.000 2.334 176 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 176 Y C 0.777 176.607 175.900 -0.116 0.000 0.960 176 Y CA -0.755 57.275 58.100 -0.117 0.000 1.164 176 Y CB 1.210 39.576 38.460 -0.157 0.000 1.155 176 Y HN 0.444 nan 8.280 nan 0.000 0.478 177 R N 1.573 122.099 120.500 0.043 0.000 2.310 177 R HA 0.225 4.565 4.340 -0.000 0.000 0.199 177 R C 1.032 177.346 176.300 0.023 0.000 0.891 177 R CA 0.172 56.276 56.100 0.006 0.000 1.060 177 R CB 0.521 30.809 30.300 -0.019 0.000 1.188 177 R HN 0.754 nan 8.270 nan 0.000 0.607 178 G N 0.133 108.958 108.800 0.041 0.000 2.539 178 G HA2 0.323 4.283 3.960 -0.000 0.000 0.258 178 G HA3 0.323 4.283 3.960 -0.000 0.000 0.258 178 G C 0.906 175.827 174.900 0.036 0.000 1.202 178 G CA 0.113 45.234 45.100 0.035 0.000 0.851 178 G HN 0.189 nan 8.290 nan 0.000 0.556 179 A N 0.450 123.287 122.820 0.028 0.000 1.883 179 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 179 A C 2.150 179.749 177.584 0.025 0.000 1.186 179 A CA 2.320 54.373 52.037 0.026 0.000 0.624 179 A CB -0.443 18.571 19.000 0.024 0.000 0.822 179 A HN 0.661 nan 8.150 nan 0.000 0.444 180 E N 0.103 120.317 120.200 0.025 0.000 2.107 180 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 180 E C 1.886 178.495 176.600 0.015 0.000 0.982 180 E CA 1.482 57.893 56.400 0.018 0.000 0.809 180 E CB -0.314 29.397 29.700 0.018 0.000 0.756 180 E HN 0.696 nan 8.360 nan 0.000 0.459 181 E N -0.054 120.167 120.200 0.036 0.000 2.085 181 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 181 E C 2.154 178.745 176.600 -0.016 0.000 0.994 181 E CA 1.345 57.774 56.400 0.049 0.000 0.801 181 E CB -0.172 29.627 29.700 0.165 0.000 0.743 181 E HN 0.375 nan 8.360 nan 0.000 0.453 182 I N 0.527 121.112 120.570 0.025 0.000 2.286 182 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 182 I C 2.491 178.642 176.117 0.056 0.000 1.104 182 I CA 0.859 62.175 61.300 0.025 0.000 1.397 182 I CB -0.152 37.862 38.000 0.023 0.000 1.072 182 I HN 0.019 nan 8.210 nan 0.000 0.417 183 R N 0.230 120.742 120.500 0.020 0.000 2.083 183 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 183 R C 2.515 178.794 176.300 -0.035 0.000 1.137 183 R CA 1.805 57.903 56.100 -0.003 0.000 0.951 183 R CB -0.426 29.869 30.300 -0.009 0.000 0.851 183 R HN 0.240 nan 8.270 nan 0.000 0.434 184 S N 0.579 116.248 115.700 -0.051 0.000 2.370 184 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 184 S C 1.529 176.046 174.600 -0.138 0.000 1.033 184 S CA 1.360 59.505 58.200 -0.092 0.000 1.011 184 S CB -0.326 62.815 63.200 -0.098 0.000 0.852 184 S HN 0.339 nan 8.310 nan 0.000 0.457 185 F N 2.250 121.991 119.950 -0.350 0.000 2.095 185 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 185 F C 1.697 177.367 175.800 -0.218 0.000 1.104 185 F CA 1.392 59.156 58.000 -0.393 0.000 1.232 185 F CB -0.312 38.386 39.000 -0.503 0.000 0.987 185 F HN 0.092 nan 8.300 nan 0.000 0.475 186 L N 0.055 121.228 121.223 -0.084 0.000 2.291 186 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 186 L C 2.269 178.988 176.870 -0.251 0.000 1.120 186 L CA 0.819 55.547 54.840 -0.187 0.000 0.799 186 L CB -0.532 41.495 42.059 -0.053 0.000 0.925 186 L HN 0.081 nan 8.230 nan 0.000 0.446 187 R N 0.713 121.089 120.500 -0.207 0.000 2.299 187 R HA 0.006 4.346 4.340 -0.000 0.000 0.197 187 R C 0.580 176.769 176.300 -0.185 0.000 0.971 187 R CA 0.288 56.280 56.100 -0.181 0.000 1.030 187 R CB 0.065 30.291 30.300 -0.123 0.000 0.932 187 R HN 0.396 nan 8.270 nan 0.000 0.477 188 R N 0.338 120.687 120.500 -0.251 0.000 2.835 188 R HA 0.341 4.681 4.340 -0.000 0.000 0.290 188 R C -2.779 173.339 176.300 -0.303 0.000 1.410 188 R CA -1.678 54.284 56.100 -0.230 0.000 1.590 188 R CB 0.313 30.505 30.300 -0.181 0.000 1.288 188 R HN -0.162 nan 8.270 nan 0.000 0.637 189 P HA -0.056 nan 4.420 nan 0.000 0.268 189 P C 1.230 178.403 177.300 -0.213 0.000 1.205 189 P CA -0.373 62.540 63.100 -0.310 0.000 0.771 189 P CB 1.266 32.825 31.700 -0.234 0.000 0.858 190 V N 0.317 120.104 119.914 -0.212 0.000 3.129 190 V HA -0.049 4.071 4.120 -0.000 0.000 0.259 190 V C 1.036 177.080 176.094 -0.083 0.000 1.116 190 V CA 1.010 63.231 62.300 -0.131 0.000 1.127 190 V CB -1.102 30.647 31.823 -0.123 0.000 0.742 190 V HN 0.562 nan 8.190 nan 0.000 0.474 191 E N 2.127 122.275 120.200 -0.086 0.000 2.452 191 E HA 0.199 4.549 4.350 -0.000 0.000 0.293 191 E C -0.027 176.567 176.600 -0.009 0.000 1.535 191 E CA -0.449 55.931 56.400 -0.033 0.000 1.816 191 E CB -0.398 29.285 29.700 -0.029 0.000 1.494 191 E HN 0.621 nan 8.360 nan 0.000 0.464 192 L N 1.510 122.726 121.223 -0.012 0.000 2.513 192 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 192 L C -1.289 175.599 176.870 0.030 0.000 1.187 192 L CA -1.260 53.582 54.840 0.004 0.000 0.895 192 L CB 0.118 42.175 42.059 -0.003 0.000 1.147 192 L HN -0.045 nan 8.230 nan 0.000 0.483 193 P HA -0.235 nan 4.420 nan 0.000 0.216 193 P C 1.250 178.587 177.300 0.061 0.000 1.154 193 P CA 1.401 64.541 63.100 0.067 0.000 0.865 193 P CB 0.131 31.876 31.700 0.075 0.000 0.789 194 E N -0.179 120.049 120.200 0.047 0.000 2.338 194 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 194 E C 1.691 178.317 176.600 0.043 0.000 1.007 194 E CA 0.654 57.080 56.400 0.044 0.000 0.849 194 E CB -0.522 29.198 29.700 0.034 0.000 0.774 194 E HN 0.231 nan 8.360 nan 0.000 0.506 195 R N 0.757 121.281 120.500 0.040 0.000 2.276 195 R HA 0.027 4.367 4.340 -0.000 0.000 0.203 195 R C 0.036 176.367 176.300 0.052 0.000 1.017 195 R CA 0.727 56.851 56.100 0.040 0.000 1.010 195 R CB -0.137 30.181 30.300 0.029 0.000 0.900 195 R HN 0.223 nan 8.270 nan 0.000 0.469 196 E N 0.855 121.092 120.200 0.062 0.000 2.389 196 E HA -0.180 4.170 4.350 -0.000 0.000 0.243 196 E C -0.358 176.289 176.600 0.078 0.000 1.154 196 E CA 0.798 57.241 56.400 0.071 0.000 0.723 196 E CB -1.639 28.099 29.700 0.064 0.000 1.261 196 E HN 0.512 nan 8.360 nan 0.000 0.390 197 T N -2.949 111.655 114.554 0.083 0.000 2.860 197 T HA 0.430 4.780 4.350 -0.000 0.000 0.299 197 T C 0.426 175.204 174.700 0.131 0.000 1.045 197 T CA -0.728 61.434 62.100 0.103 0.000 1.071 197 T CB 1.795 70.713 68.868 0.083 0.000 0.985 197 T HN 0.037 nan 8.240 nan 0.000 0.537 198 V N 2.464 122.482 119.914 0.172 0.000 2.384 198 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 198 V C 0.525 176.814 176.094 0.325 0.000 1.020 198 V CA -0.793 61.630 62.300 0.205 0.000 0.850 198 V CB 1.438 33.319 31.823 0.096 0.000 0.987 198 V HN 1.141 nan 8.190 nan 0.000 0.436 199 T N 4.928 119.694 114.554 0.353 0.000 2.882 199 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 199 T C -0.082 174.929 174.700 0.518 0.000 0.992 199 T CA -0.281 62.056 62.100 0.395 0.000 1.076 199 T CB 1.486 70.571 68.868 0.360 0.000 0.961 199 T HN 0.674 nan 8.240 nan 0.000 0.490 200 V N 0.723 120.907 119.914 0.450 0.000 2.815 200 V HA 0.707 4.827 4.120 -0.000 0.000 0.314 200 V C -0.580 175.756 176.094 0.403 0.000 1.064 200 V CA -0.989 61.516 62.300 0.342 0.000 0.952 200 V CB 1.951 33.788 31.823 0.024 0.000 1.020 200 V HN 0.875 nan 8.190 nan 0.000 0.439 201 E N 2.307 122.755 120.200 0.413 0.000 2.402 201 E HA 0.294 4.644 4.350 -0.000 0.000 0.244 201 E C -1.253 175.480 176.600 0.222 0.000 0.945 201 E CA -0.438 56.129 56.400 0.277 0.000 0.774 201 E CB 1.491 31.312 29.700 0.201 0.000 1.296 201 E HN 0.798 nan 8.360 nan 0.000 0.414 202 N N 2.199 121.001 118.700 0.171 0.000 2.401 202 N HA 0.058 4.798 4.740 -0.000 0.000 0.255 202 N C -1.319 174.273 175.510 0.136 0.000 1.110 202 N CA -0.080 53.087 53.050 0.194 0.000 0.949 202 N CB 0.268 38.896 38.487 0.235 0.000 1.110 202 N HN 0.345 nan 8.380 nan 0.000 0.490 203 H N 1.607 120.736 119.070 0.099 0.000 2.552 203 H HA 0.440 4.996 4.556 -0.000 0.000 0.311 203 H C 0.208 175.575 175.328 0.064 0.000 1.071 203 H CA -0.564 55.525 56.048 0.068 0.000 1.307 203 H CB 0.710 30.477 29.762 0.008 0.000 1.416 203 H HN 0.316 nan 8.280 nan 0.000 0.464 207 P HA 0.279 nan 4.420 nan 0.000 0.268 207 P C 0.542 177.862 177.300 0.032 0.000 1.205 207 P CA 0.306 63.383 63.100 -0.039 0.000 0.771 207 P CB 0.957 32.636 31.700 -0.036 0.000 0.858 208 E N 3.017 123.254 120.200 0.060 0.000 2.085 208 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 208 E C 1.152 177.895 176.600 0.240 0.000 0.994 208 E CA 1.908 58.400 56.400 0.153 0.000 0.801 208 E CB -0.628 29.122 29.700 0.083 0.000 0.743 208 E HN 0.483 nan 8.360 nan 0.000 0.453 209 D N -0.550 119.919 120.400 0.113 0.000 2.371 209 D HA -0.142 4.498 4.640 -0.000 0.000 0.221 209 D C 0.995 177.322 176.300 0.046 0.000 0.986 209 D CA 0.624 54.669 54.000 0.073 0.000 0.899 209 D CB 0.029 40.853 40.800 0.040 0.000 0.902 209 D HN 0.124 nan 8.370 nan 0.000 0.530 210 K N 0.306 120.740 120.400 0.056 0.000 2.360 210 K HA -0.001 4.319 4.320 -0.000 0.000 0.196 210 K C 1.995 178.641 176.600 0.076 0.000 1.049 210 K CA 0.131 56.439 56.287 0.035 0.000 1.049 210 K CB -0.274 32.223 32.500 -0.005 0.000 0.881 210 K HN 0.518 nan 8.250 nan 0.000 0.542 211 H N 0.443 119.563 119.070 0.084 0.000 2.387 211 H HA 0.072 4.628 4.556 -0.000 0.000 0.299 211 H C 1.592 177.082 175.328 0.269 0.000 1.090 211 H CA 1.376 57.542 56.048 0.196 0.000 1.332 211 H CB 0.008 29.930 29.762 0.266 0.000 1.386 211 H HN 0.003 nan 8.280 nan 0.000 0.516 212 A N 1.967 124.476 122.820 -0.518 0.000 1.883 212 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 212 A C 2.780 180.342 177.584 -0.038 0.000 1.186 212 A CA 2.179 54.039 52.037 -0.295 0.000 0.624 212 A CB -1.197 17.624 19.000 -0.298 0.000 0.822 212 A HN 0.638 nan 8.150 nan 0.000 0.444 213 A N -2.352 120.466 122.820 -0.004 0.000 2.067 213 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 213 A C 1.897 179.544 177.584 0.105 0.000 1.158 213 A CA 1.357 53.417 52.037 0.038 0.000 0.661 213 A CB -0.712 18.308 19.000 0.033 0.000 0.801 213 A HN 0.843 nan 8.150 nan 0.000 0.452 214 W N 0.957 122.219 121.300 -0.063 0.000 2.418 214 W HA -0.057 4.603 4.660 -0.000 0.000 0.292 214 W C 1.843 178.307 176.519 -0.092 0.000 1.213 214 W CA 1.541 58.840 57.345 -0.077 0.000 1.283 214 W CB -0.025 29.383 29.460 -0.087 0.000 1.119 214 W HN 0.462 nan 8.180 nan 0.000 0.542 215 E N 0.036 120.250 120.200 0.023 0.000 2.097 215 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 215 E C -0.337 176.115 176.600 -0.247 0.000 1.000 215 E CA 1.849 58.148 56.400 -0.167 0.000 0.804 215 E CB -1.499 28.245 29.700 0.075 0.000 0.740 215 E HN 0.231 nan 8.360 nan 0.000 0.454 216 P HA -0.161 nan 4.420 nan 0.000 0.219 216 P C 0.940 178.111 177.300 -0.215 0.000 1.146 216 P CA 1.308 64.318 63.100 -0.149 0.000 0.808 216 P CB 0.007 31.654 31.700 -0.090 0.000 0.779 217 Q N -0.851 118.771 119.800 -0.297 0.000 2.137 217 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 217 Q C 2.042 177.778 176.000 -0.441 0.000 0.960 217 Q CA 1.059 56.663 55.803 -0.331 0.000 0.847 217 Q CB -0.642 27.902 28.738 -0.323 0.000 0.915 217 Q HN 0.124 nan 8.270 nan 0.000 0.448 218 V N 1.445 120.945 119.914 -0.691 0.000 2.490 218 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 218 V C 2.327 178.215 176.094 -0.344 0.000 1.061 218 V CA 1.680 63.600 62.300 -0.633 0.000 1.064 218 V CB -1.004 30.266 31.823 -0.921 0.000 0.670 218 V HN 0.360 nan 8.190 nan 0.000 0.461 219 A N 0.367 123.019 122.820 -0.280 0.000 1.978 219 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 219 A C 2.056 179.549 177.584 -0.152 0.000 1.170 219 A CA 1.603 53.532 52.037 -0.180 0.000 0.636 219 A CB -0.494 18.418 19.000 -0.146 0.000 0.810 219 A HN 0.415 nan 8.150 nan 0.000 0.448 220 I N 0.161 120.631 120.570 -0.166 0.000 2.335 220 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 220 I C 2.264 178.311 176.117 -0.116 0.000 1.129 220 I CA 0.869 62.088 61.300 -0.135 0.000 1.402 220 I CB -1.429 36.484 38.000 -0.144 0.000 1.069 220 I HN 0.316 nan 8.210 nan 0.000 0.424 221 L N -0.563 120.581 121.223 -0.132 0.000 2.191 221 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 221 L C 2.388 179.248 176.870 -0.017 0.000 1.103 221 L CA 0.633 55.431 54.840 -0.070 0.000 0.769 221 L CB -0.418 41.606 42.059 -0.059 0.000 0.908 221 L HN 0.225 nan 8.230 nan 0.000 0.438 222 L N -0.510 120.678 121.223 -0.057 0.000 2.156 222 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 222 L C 2.508 179.344 176.870 -0.056 0.000 1.095 222 L CA 1.438 56.241 54.840 -0.062 0.000 0.770 222 L CB -0.924 41.074 42.059 -0.103 0.000 0.914 222 L HN 0.339 nan 8.230 nan 0.000 0.439 223 Q N 0.016 119.782 119.800 -0.057 0.000 2.079 223 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 223 Q C 2.225 178.222 176.000 -0.004 0.000 0.974 223 Q CA 1.378 57.155 55.803 -0.044 0.000 0.840 223 Q CB -0.167 28.540 28.738 -0.052 0.000 0.898 223 Q HN 0.236 nan 8.270 nan 0.000 0.430 224 V N 0.707 120.630 119.914 0.015 0.000 2.287 224 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 224 V C 2.260 178.432 176.094 0.129 0.000 1.053 224 V CA 1.901 64.248 62.300 0.079 0.000 1.027 224 V CB -1.264 30.620 31.823 0.102 0.000 0.646 224 V HN 0.515 nan 8.190 nan 0.000 0.447 225 A N -0.952 121.931 122.820 0.106 0.000 1.933 225 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 225 A C 2.261 179.863 177.584 0.030 0.000 1.175 225 A CA 2.008 54.094 52.037 0.082 0.000 0.628 225 A CB -0.529 18.481 19.000 0.016 0.000 0.814 225 A HN 0.611 nan 8.150 nan 0.000 0.444 226 Q N -0.858 118.943 119.800 0.001 0.000 2.124 226 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 226 Q C 0.745 176.770 176.000 0.042 0.000 0.977 226 Q CA 1.812 57.602 55.803 -0.022 0.000 0.850 226 Q CB -0.018 28.690 28.738 -0.050 0.000 0.901 226 Q HN 0.603 nan 8.270 nan 0.000 0.429 227 D N -0.234 120.213 120.400 0.078 0.000 2.388 227 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 227 D C 0.271 176.656 176.300 0.142 0.000 1.035 227 D CA 0.717 54.780 54.000 0.105 0.000 0.875 227 D CB 0.422 41.248 40.800 0.044 0.000 0.984 227 D HN 0.282 nan 8.370 nan 0.000 0.508 228 T N -0.436 114.221 114.554 0.172 0.000 2.837 228 T HA 0.594 4.944 4.350 -0.000 0.000 0.285 228 T C -0.163 174.674 174.700 0.229 0.000 0.984 228 T CA -0.752 61.422 62.100 0.124 0.000 1.049 228 T CB 0.848 69.858 68.868 0.237 0.000 0.947 228 T HN 0.062 nan 8.240 nan 0.000 0.472 229 F N -1.110 118.747 119.950 -0.155 0.000 2.817 229 F HA 0.837 5.364 4.527 -0.000 0.000 0.317 229 F C -1.338 174.104 175.800 -0.596 0.000 1.168 229 F CA -1.219 56.393 58.000 -0.646 0.000 0.911 229 F CB 1.271 40.071 39.000 -0.333 0.000 1.337 229 F HN 0.411 nan 8.300 nan 0.000 0.464 230 E N 1.471 121.372 120.200 -0.498 0.000 2.292 230 E HA 0.401 4.751 4.350 -0.000 0.000 0.272 230 E C -2.998 173.563 176.600 -0.065 0.000 0.881 230 E CA -2.023 54.284 56.400 -0.155 0.000 0.754 230 E CB 2.844 32.563 29.700 0.030 0.000 1.201 230 E HN 0.314 nan 8.360 nan 0.000 0.425 231 P HA 0.142 nan 4.420 nan 0.000 0.275 231 P C 0.243 177.522 177.300 -0.035 0.000 1.228 231 P CA 0.027 63.081 63.100 -0.076 0.000 0.786 231 P CB 0.938 32.551 31.700 -0.145 0.000 0.927 232 Q N 1.002 120.711 119.800 -0.151 0.000 2.291 232 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 232 Q C 0.828 176.786 176.000 -0.070 0.000 0.970 232 Q CA 1.438 57.032 55.803 -0.348 0.000 0.876 232 Q CB -0.213 28.335 28.738 -0.317 0.000 0.935 232 Q HN 0.599 nan 8.270 nan 0.000 0.455 233 D N -0.048 120.362 120.400 0.016 0.000 2.325 233 D HA -0.058 4.582 4.640 -0.000 0.000 0.225 233 D C 0.192 176.543 176.300 0.085 0.000 1.096 233 D CA -0.030 54.002 54.000 0.055 0.000 0.844 233 D CB -0.123 40.686 40.800 0.014 0.000 0.925 233 D HN -0.052 nan 8.370 nan 0.000 0.513 234 E N 1.969 122.259 120.200 0.150 0.000 2.493 234 E HA -0.033 4.317 4.350 -0.000 0.000 0.255 234 E C -1.437 175.174 176.600 0.019 0.000 0.999 234 E CA -1.097 55.334 56.400 0.051 0.000 0.934 234 E CB 1.371 31.083 29.700 0.020 0.000 0.940 234 E HN 0.040 nan 8.360 nan 0.000 0.473 235 P HA -0.084 nan 4.420 nan 0.000 0.225 235 P C 1.049 178.327 177.300 -0.036 0.000 1.156 235 P CA 0.825 63.918 63.100 -0.013 0.000 0.787 235 P CB 0.138 31.828 31.700 -0.015 0.000 0.802 236 S N -1.375 114.279 115.700 -0.076 0.000 2.603 236 S HA 0.253 4.723 4.470 -0.000 0.000 0.220 236 S C 1.596 176.104 174.600 -0.153 0.000 0.967 236 S CA 0.506 58.650 58.200 -0.093 0.000 0.920 236 S CB -1.319 61.826 63.200 -0.092 0.000 0.773 236 S HN 0.273 nan 8.310 nan 0.000 0.529 237 G N 0.330 108.997 108.800 -0.222 0.000 2.143 237 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 237 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 237 G C 0.602 174.984 174.900 -0.863 0.000 0.991 237 G CA 0.623 45.503 45.100 -0.367 0.000 0.689 237 G HN 1.505 nan 8.290 nan 0.000 0.522 238 V N -3.869 115.492 119.914 -0.921 0.000 3.480 238 V HA 0.741 4.861 4.120 -0.000 0.000 0.263 238 V C 1.334 176.936 176.094 -0.820 0.000 1.442 238 V CA 1.061 62.865 62.300 -0.828 0.000 1.053 238 V CB 0.395 32.010 31.823 -0.346 0.000 0.846 238 V HN 2.303 nan 8.190 nan 0.000 0.440 239 G N 0.445 108.868 108.800 -0.628 0.000 2.555 239 G HA2 0.011 3.971 3.960 -0.000 0.000 0.686 239 G HA3 0.011 3.971 3.960 -0.000 0.000 0.686 239 G C -1.142 173.689 174.900 -0.114 0.000 1.275 239 G CA -0.379 44.635 45.100 -0.143 0.000 0.871 239 G HN 0.490 nan 8.290 nan 0.000 0.603 240 L N 0.851 122.011 121.223 -0.106 0.000 2.352 240 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 240 L C -1.946 174.985 176.870 0.101 0.000 1.034 240 L CA -2.160 52.636 54.840 -0.074 0.000 0.806 240 L CB 2.051 43.947 42.059 -0.271 0.000 1.244 240 L HN 0.323 nan 8.230 nan 0.000 0.447 241 P HA 0.029 nan 4.420 nan 0.000 0.267 241 P C -0.122 177.332 177.300 0.256 0.000 1.205 241 P CA -0.090 63.125 63.100 0.192 0.000 0.765 241 P CB 0.513 32.300 31.700 0.146 0.000 0.828 242 G N 2.330 111.313 108.800 0.304 0.000 2.544 242 G HA2 0.472 4.432 3.960 -0.000 0.000 0.242 242 G HA3 0.472 4.432 3.960 -0.000 0.000 0.242 242 G C -0.605 174.387 174.900 0.152 0.000 1.247 242 G CA 0.115 45.393 45.100 0.296 0.000 0.840 242 G HN 0.652 nan 8.290 nan 0.000 0.578 243 A N 1.447 124.222 122.820 -0.075 0.000 2.594 243 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 243 A C 1.148 178.272 177.584 -0.767 0.000 1.105 243 A CA -0.477 51.228 52.037 -0.553 0.000 0.694 243 A CB 1.126 19.919 19.000 -0.346 0.000 1.291 243 A HN 0.712 nan 8.150 nan 0.000 0.410 244 R N 0.003 119.702 120.500 -1.335 0.000 2.103 244 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 244 R C 0.580 176.624 176.300 -0.428 0.000 1.142 244 R CA 2.264 57.763 56.100 -1.001 0.000 0.960 244 R CB -0.048 29.706 30.300 -0.910 0.000 0.858 244 R HN 0.841 nan 8.270 nan 0.000 0.439 245 D N -0.200 119.985 120.400 -0.359 0.000 2.395 245 D HA -0.016 4.624 4.640 -0.000 0.000 0.226 245 D C -0.595 175.575 176.300 -0.217 0.000 1.146 245 D CA -0.309 53.553 54.000 -0.229 0.000 0.830 245 D CB -0.365 40.320 40.800 -0.191 0.000 0.958 245 D HN 0.275 nan 8.370 nan 0.000 0.501 246 N N -0.974 117.585 118.700 -0.235 0.000 2.902 246 N HA 0.338 5.078 4.740 -0.000 0.000 0.268 246 N C -0.224 175.172 175.510 -0.189 0.000 1.450 246 N CA -0.931 51.942 53.050 -0.296 0.000 0.819 246 N CB 0.970 39.174 38.487 -0.472 0.000 1.540 246 N HN -0.153 nan 8.380 nan 0.000 0.545 247 R N -1.240 119.128 120.500 -0.220 0.000 2.577 247 R HA 0.247 4.587 4.340 -0.000 0.000 0.344 247 R C -0.485 175.944 176.300 0.215 0.000 1.037 247 R CA -0.411 55.696 56.100 0.011 0.000 1.102 247 R CB -0.017 30.300 30.300 0.028 0.000 1.313 247 R HN 0.410 nan 8.270 nan 0.000 0.561 248 Y N 0.981 121.377 120.300 0.161 0.000 2.357 248 Y HA 0.135 4.685 4.550 -0.000 0.000 0.340 248 Y C 0.324 176.418 175.900 0.324 0.000 1.260 248 Y CA -0.978 57.226 58.100 0.173 0.000 1.425 248 Y CB 0.184 38.703 38.460 0.098 0.000 1.326 248 Y HN 0.048 nan 8.280 nan 0.000 0.580 249 Y N -2.111 118.386 120.300 0.327 0.000 2.565 249 Y HA 0.633 5.183 4.550 -0.000 0.000 0.330 249 Y C -1.133 174.937 175.900 0.284 0.000 1.150 249 Y CA -2.011 56.258 58.100 0.281 0.000 1.055 249 Y CB 0.815 39.425 38.460 0.249 0.000 1.337 249 Y HN 0.473 nan 8.280 nan 0.000 0.457 250 R N 2.566 123.263 120.500 0.329 0.000 2.490 250 R HA 0.345 4.685 4.340 -0.000 0.000 0.278 250 R C -0.381 176.142 176.300 0.372 0.000 1.069 250 R CA -0.916 55.306 56.100 0.202 0.000 1.080 250 R CB 0.801 31.191 30.300 0.149 0.000 1.030 250 R HN 0.661 nan 8.270 nan 0.000 0.491 251 K N 1.341 121.848 120.400 0.179 0.000 2.542 251 K HA -0.031 4.289 4.320 -0.000 0.000 0.276 251 K C 0.278 176.887 176.600 0.014 0.000 0.963 251 K CA 0.050 56.448 56.287 0.186 0.000 0.975 251 K CB 0.283 32.792 32.500 0.015 0.000 0.901 251 K HN 0.640 nan 8.250 nan 0.000 0.506 252 A N 2.443 125.032 122.820 -0.386 0.000 2.547 252 A HA -0.056 4.264 4.320 -0.000 0.000 0.233 252 A C 1.199 178.492 177.584 -0.485 0.000 1.067 252 A CA 0.194 51.600 52.037 -1.051 0.000 0.763 252 A CB 0.033 18.253 19.000 -1.300 0.000 1.007 252 A HN 0.771 nan 8.150 nan 0.000 0.506 253 L N 0.842 121.797 121.223 -0.446 0.000 2.127 253 L HA 0.086 4.426 4.340 -0.000 0.000 0.203 253 L C 1.085 177.843 176.870 -0.186 0.000 1.080 253 L CA 1.393 56.093 54.840 -0.232 0.000 0.768 253 L CB -0.221 41.751 42.059 -0.145 0.000 0.924 253 L HN 0.931 nan 8.230 nan 0.000 0.444 254 S N -2.230 113.336 115.700 -0.223 0.000 2.567 254 S HA 0.585 5.055 4.470 -0.000 0.000 0.270 254 S C -0.691 173.845 174.600 -0.106 0.000 1.152 254 S CA -0.773 57.398 58.200 -0.048 0.000 0.835 254 S CB 2.269 65.503 63.200 0.057 0.000 1.115 254 S HN -0.072 nan 8.310 nan 0.000 0.459 255 T N 1.290 115.847 114.554 0.004 0.000 2.933 255 T HA 0.714 5.064 4.350 -0.000 0.000 0.305 255 T C -1.592 173.103 174.700 -0.008 0.000 1.092 255 T CA -0.613 61.474 62.100 -0.021 0.000 1.008 255 T CB 1.806 70.655 68.868 -0.033 0.000 1.102 255 T HN 0.796 nan 8.240 nan 0.000 0.469 256 E N 2.470 122.695 120.200 0.041 0.000 2.291 256 E HA 0.386 4.736 4.350 -0.000 0.000 0.276 256 E C -1.313 175.356 176.600 0.114 0.000 0.896 256 E CA -0.729 55.705 56.400 0.057 0.000 0.774 256 E CB 1.134 30.968 29.700 0.224 0.000 1.227 256 E HN 0.371 nan 8.360 nan 0.000 0.413 257 I N 5.438 126.050 120.570 0.070 0.000 2.304 257 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 257 I C -0.142 176.061 176.117 0.143 0.000 1.018 257 I CA -0.514 60.857 61.300 0.118 0.000 1.260 257 I CB 0.565 38.611 38.000 0.077 0.000 1.390 257 I HN 0.526 nan 8.210 nan 0.000 0.475 258 L N 6.753 128.071 121.223 0.158 0.000 2.296 258 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 258 L C 0.387 177.286 176.870 0.047 0.000 1.023 258 L CA -0.509 54.377 54.840 0.078 0.000 0.812 258 L CB 1.566 43.622 42.059 -0.005 0.000 1.223 258 L HN 0.530 nan 8.230 nan 0.000 0.421 259 R N 3.058 123.520 120.500 -0.062 0.000 2.393 259 R HA 0.248 4.588 4.340 -0.000 0.000 0.310 259 R C -0.443 175.674 176.300 -0.305 0.000 0.968 259 R CA -0.743 55.130 56.100 -0.378 0.000 0.867 259 R CB 1.221 31.366 30.300 -0.259 0.000 1.124 259 R HN 0.584 nan 8.270 nan 0.000 0.450 260 N N 2.741 121.225 118.700 -0.360 0.000 2.454 260 N HA -0.053 4.687 4.740 -0.000 0.000 0.260 260 N C 0.554 175.923 175.510 -0.234 0.000 1.218 260 N CA 0.559 53.488 53.050 -0.202 0.000 0.904 260 N CB 1.474 39.886 38.487 -0.126 0.000 1.065 260 N HN 0.710 nan 8.380 nan 0.000 0.462 261 A N 4.338 127.020 122.820 -0.230 0.000 2.121 261 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 261 A C 0.276 177.555 177.584 -0.509 0.000 1.154 261 A CA 1.071 52.884 52.037 -0.374 0.000 0.679 261 A CB -0.214 18.512 19.000 -0.456 0.000 0.795 261 A HN 0.750 nan 8.150 nan 0.000 0.458 262 H N -1.070 117.958 119.070 -0.069 0.000 2.529 262 H HA 0.552 5.108 4.556 -0.000 0.000 0.348 262 H C 0.005 175.281 175.328 -0.086 0.000 1.079 262 H CA -0.545 55.469 56.048 -0.056 0.000 1.198 262 H CB 1.395 31.139 29.762 -0.029 0.000 1.521 262 H HN 0.253 nan 8.280 nan 0.000 0.514 263 A N 2.524 125.359 122.820 0.026 0.000 2.462 263 A HA 0.048 4.368 4.320 -0.000 0.000 0.243 263 A C 0.152 177.742 177.584 0.009 0.000 1.076 263 A CA -0.234 51.788 52.037 -0.025 0.000 0.773 263 A CB 0.043 19.030 19.000 -0.021 0.000 1.010 263 A HN 0.643 nan 8.150 nan 0.000 0.493 264 D N 2.446 122.837 120.400 -0.014 0.000 2.563 264 D HA 0.392 5.032 4.640 -0.000 0.000 0.222 264 D C 1.415 177.698 176.300 -0.027 0.000 1.145 264 D CA 1.369 55.353 54.000 -0.025 0.000 1.001 264 D CB 0.130 40.917 40.800 -0.022 0.000 1.049 264 D HN 0.942 nan 8.370 nan 0.000 0.515 265 G N 2.530 111.321 108.800 -0.015 0.000 2.602 265 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.310 265 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.310 265 G C 1.018 175.919 174.900 0.002 0.000 1.183 265 G CA 0.134 45.230 45.100 -0.005 0.000 0.979 265 G HN 0.559 nan 8.290 nan 0.000 0.545 266 G N 0.095 108.893 108.800 -0.003 0.000 3.314 266 G HA2 0.522 4.482 3.960 -0.000 0.000 0.238 266 G HA3 0.522 4.482 3.960 -0.000 0.000 0.238 266 G C 0.278 175.176 174.900 -0.003 0.000 1.184 266 G CA 0.405 45.507 45.100 0.004 0.000 0.806 266 G HN 0.636 nan 8.290 nan 0.000 0.536 267 L N -0.188 121.026 121.223 -0.014 0.000 2.381 267 L HA 0.671 5.011 4.340 -0.000 0.000 0.268 267 L C -0.369 176.479 176.870 -0.036 0.000 0.997 267 L CA -1.344 53.482 54.840 -0.023 0.000 0.818 267 L CB 2.563 44.608 42.059 -0.024 0.000 1.310 267 L HN -0.079 nan 8.230 nan 0.000 0.416 268 R N 2.291 122.766 120.500 -0.041 0.000 2.439 268 R HA 0.718 5.058 4.340 -0.000 0.000 0.310 268 R C -0.945 175.328 176.300 -0.045 0.000 0.955 268 R CA -0.252 55.788 56.100 -0.100 0.000 0.853 268 R CB 1.689 31.882 30.300 -0.177 0.000 1.171 268 R HN 0.684 nan 8.270 nan 0.000 0.449 269 A N 4.231 126.990 122.820 -0.102 0.000 2.363 269 A HA 0.561 4.881 4.320 -0.000 0.000 0.270 269 A C -1.211 176.265 177.584 -0.179 0.000 1.121 269 A CA -0.090 51.927 52.037 -0.034 0.000 0.800 269 A CB 0.196 19.212 19.000 0.027 0.000 1.052 269 A HN 0.704 nan 8.150 nan 0.000 0.493 270 Y N 0.457 120.768 120.300 0.018 0.000 2.576 270 Y HA 0.699 5.249 4.550 -0.000 0.000 0.346 270 Y C 0.149 176.046 175.900 -0.006 0.000 1.018 270 Y CA -0.498 57.637 58.100 0.058 0.000 1.050 270 Y CB 2.005 40.593 38.460 0.213 0.000 1.280 270 Y HN 0.586 nan 8.280 nan 0.000 0.474 274 G N 2.716 111.572 108.800 0.093 0.000 2.453 274 G HA2 0.554 4.514 3.960 -0.000 0.000 0.323 274 G HA3 0.554 4.514 3.960 -0.000 0.000 0.323 274 G C -1.075 173.819 174.900 -0.009 0.000 1.198 274 G CA -0.503 44.623 45.100 0.043 0.000 0.959 274 G HN 0.325 nan 8.290 nan 0.000 0.482 275 V N 0.740 120.536 119.914 -0.196 0.000 2.540 275 V HA 0.645 4.765 4.120 -0.000 0.000 0.302 275 V C -1.057 174.899 176.094 -0.231 0.000 1.035 275 V CA -0.620 61.628 62.300 -0.087 0.000 0.873 275 V CB 1.365 33.111 31.823 -0.130 0.000 0.992 275 V HN 0.770 nan 8.190 nan 0.000 0.428 276 W N 1.331 122.681 121.300 0.084 0.000 2.902 276 W HA 0.570 5.230 4.660 0.000 0.000 0.346 276 W C 1.171 177.738 176.519 0.080 0.000 1.139 276 W CA -0.696 56.712 57.345 0.106 0.000 1.139 276 W CB 1.393 30.951 29.460 0.163 0.000 1.439 276 W HN 0.535 nan 8.180 nan 0.000 0.558 277 E N 0.501 120.903 120.200 0.337 0.000 2.208 277 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 277 E C 0.409 177.126 176.600 0.196 0.000 0.988 277 E CA 1.084 57.611 56.400 0.213 0.000 0.828 277 E CB 0.303 30.109 29.700 0.177 0.000 0.763 277 E HN 0.330 nan 8.360 nan 0.000 0.478 278 S N -1.722 114.116 115.700 0.230 0.000 2.588 278 S HA 0.201 4.671 4.470 -0.000 0.000 0.269 278 S C 0.654 175.219 174.600 -0.059 0.000 1.157 278 S CA -0.825 57.427 58.200 0.085 0.000 0.824 278 S CB 1.590 64.878 63.200 0.147 0.000 1.126 278 S HN -0.149 nan 8.310 nan 0.000 0.464 279 V N 0.454 120.134 119.914 -0.389 0.000 2.332 279 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 279 V C 1.939 177.732 176.094 -0.501 0.000 1.055 279 V CA 2.321 64.143 62.300 -0.797 0.000 1.038 279 V CB -1.033 29.993 31.823 -1.329 0.000 0.651 279 V HN 0.885 nan 8.190 nan 0.000 0.450 280 W N -0.164 121.083 121.300 -0.089 0.000 2.402 280 W HA -0.095 4.565 4.660 -0.000 0.000 0.286 280 W C 2.302 178.817 176.519 -0.008 0.000 1.221 280 W CA 0.698 58.025 57.345 -0.031 0.000 1.257 280 W CB -0.436 29.028 29.460 0.006 0.000 1.120 280 W HN 0.242 nan 8.180 nan 0.000 0.551 281 D N -1.032 119.508 120.400 0.233 0.000 2.104 281 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 281 D C 1.934 178.097 176.300 -0.229 0.000 0.994 281 D CA 1.641 55.784 54.000 0.239 0.000 0.830 281 D CB -0.956 40.134 40.800 0.483 0.000 0.959 281 D HN 0.261 nan 8.370 nan 0.000 0.452 282 H N 1.309 120.015 119.070 -0.607 0.000 2.290 282 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 282 H C 1.651 176.639 175.328 -0.566 0.000 1.087 282 H CA 1.440 56.782 56.048 -1.178 0.000 1.291 282 H CB 0.376 29.558 29.762 -0.966 0.000 1.369 282 H HN 0.036 nan 8.280 nan 0.000 0.492 283 E N 0.702 120.739 120.200 -0.272 0.000 2.085 283 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 283 E C 2.057 178.539 176.600 -0.197 0.000 0.994 283 E CA 0.713 57.019 56.400 -0.157 0.000 0.801 283 E CB -0.322 29.427 29.700 0.081 0.000 0.743 283 E HN 0.519 nan 8.360 nan 0.000 0.453 284 N N 0.661 119.276 118.700 -0.142 0.000 2.331 284 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 284 N C 1.867 177.086 175.510 -0.486 0.000 1.019 284 N CA 1.240 54.220 53.050 -0.117 0.000 0.881 284 N CB -0.333 38.229 38.487 0.125 0.000 0.972 284 N HN 0.167 nan 8.380 nan 0.000 0.435 285 S N 0.064 115.182 115.700 -0.970 0.000 2.399 285 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 285 S C 1.638 175.675 174.600 -0.938 0.000 1.022 285 S CA 0.888 58.246 58.200 -1.404 0.000 0.983 285 S CB -0.601 61.897 63.200 -1.170 0.000 0.803 285 S HN 0.400 nan 8.310 nan 0.000 0.480 286 H N 0.809 119.360 119.070 -0.864 0.000 2.546 286 H HA 0.205 4.761 4.556 -0.000 0.000 0.277 286 H C 1.581 176.794 175.328 -0.191 0.000 1.004 286 H CA 1.178 56.838 56.048 -0.647 0.000 1.231 286 H CB 0.039 29.489 29.762 -0.519 0.000 1.382 286 H HN 0.440 nan 8.280 nan 0.000 0.580 287 L N -0.067 121.116 121.223 -0.068 0.000 2.529 287 L HA 0.029 4.369 4.340 -0.000 0.000 0.223 287 L C 0.787 177.700 176.870 0.072 0.000 1.113 287 L CA -0.037 54.824 54.840 0.035 0.000 0.861 287 L CB 0.218 42.298 42.059 0.035 0.000 1.012 287 L HN 0.005 nan 8.230 nan 0.000 0.461 288 D N 1.331 121.772 120.400 0.068 0.000 2.401 288 D HA 0.026 4.666 4.640 -0.000 0.000 0.254 288 D C -1.593 174.801 176.300 0.155 0.000 1.192 288 D CA -1.553 52.539 54.000 0.153 0.000 0.885 288 D CB 1.758 42.700 40.800 0.236 0.000 1.147 288 D HN -0.098 nan 8.370 nan 0.000 0.478 289 P HA -0.145 nan 4.420 nan 0.000 0.217 289 P C 1.132 178.476 177.300 0.073 0.000 1.148 289 P CA 1.209 64.359 63.100 0.082 0.000 0.834 289 P CB 0.241 31.975 31.700 0.057 0.000 0.783 290 R N -2.104 118.451 120.500 0.093 0.000 2.092 290 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 290 R C 2.231 178.573 176.300 0.069 0.000 1.119 290 R CA 1.171 57.312 56.100 0.069 0.000 0.970 290 R CB -0.933 29.414 30.300 0.078 0.000 0.864 290 R HN 0.231 nan 8.270 nan 0.000 0.440 291 F N 1.241 121.187 119.950 -0.007 0.000 2.128 291 F HA -0.054 4.473 4.527 -0.000 0.000 0.295 291 F C 1.818 177.587 175.800 -0.051 0.000 1.100 291 F CA 1.196 59.167 58.000 -0.048 0.000 1.260 291 F CB -0.105 38.826 39.000 -0.115 0.000 1.009 291 F HN -0.140 nan 8.300 nan 0.000 0.476 292 L N 0.134 121.388 121.223 0.053 0.000 2.083 292 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 292 L C 2.786 179.585 176.870 -0.119 0.000 1.083 292 L CA 1.197 56.030 54.840 -0.012 0.000 0.752 292 L CB -1.149 40.961 42.059 0.085 0.000 0.899 292 L HN 0.259 nan 8.230 nan 0.000 0.433 293 A N -0.180 122.587 122.820 -0.089 0.000 1.933 293 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 293 A C 2.467 179.964 177.584 -0.144 0.000 1.175 293 A CA 1.792 53.776 52.037 -0.088 0.000 0.628 293 A CB -0.597 18.372 19.000 -0.052 0.000 0.814 293 A HN 0.409 nan 8.150 nan 0.000 0.444 294 A N -0.640 122.045 122.820 -0.224 0.000 1.975 294 A HA 0.394 4.714 4.320 -0.000 0.000 0.215 294 A C 2.384 179.774 177.584 -0.322 0.000 1.170 294 A CA 1.419 53.305 52.037 -0.253 0.000 0.656 294 A CB -0.718 18.129 19.000 -0.256 0.000 0.821 294 A HN 0.935 nan 8.150 nan 0.000 0.449 295 A N -0.236 122.286 122.820 -0.496 0.000 2.014 295 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 295 A C 2.295 179.772 177.584 -0.178 0.000 1.163 295 A CA 1.589 53.365 52.037 -0.435 0.000 0.652 295 A CB -1.198 17.372 19.000 -0.718 0.000 0.808 295 A HN 0.632 nan 8.150 nan 0.000 0.449 296 G N 0.750 109.466 108.800 -0.139 0.000 2.514 296 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 296 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 296 G C -0.203 174.681 174.900 -0.026 0.000 1.198 296 G CA 1.400 46.466 45.100 -0.057 0.000 0.780 296 G HN 0.509 nan 8.290 nan 0.000 0.565 297 P HA 0.005 nan 4.420 nan 0.000 0.217 297 P C 2.083 179.413 177.300 0.050 0.000 1.150 297 P CA 0.589 63.686 63.100 -0.006 0.000 0.832 297 P CB -0.036 31.639 31.700 -0.042 0.000 0.787 298 V N -0.012 119.908 119.914 0.010 0.000 2.307 298 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 298 V C 2.575 178.866 176.094 0.328 0.000 1.045 298 V CA 2.477 64.856 62.300 0.131 0.000 1.024 298 V CB -1.851 29.932 31.823 -0.068 0.000 0.651 298 V HN 0.161 nan 8.190 nan 0.000 0.449 299 G N -0.420 108.470 108.800 0.150 0.000 2.448 299 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 299 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 299 G C 1.715 176.667 174.900 0.086 0.000 1.127 299 G CA 0.916 46.090 45.100 0.122 0.000 0.766 299 G HN 0.599 nan 8.290 nan 0.000 0.552 300 A N 0.884 123.755 122.820 0.085 0.000 1.978 300 A HA 0.276 4.596 4.320 -0.000 0.000 0.220 300 A C 2.596 180.194 177.584 0.024 0.000 1.170 300 A CA 2.101 54.166 52.037 0.047 0.000 0.636 300 A CB -0.395 18.633 19.000 0.046 0.000 0.810 300 A HN 0.754 nan 8.150 nan 0.000 0.448 301 A N -1.014 121.826 122.820 0.033 0.000 2.238 301 A HA 0.610 4.930 4.320 -0.000 0.000 0.210 301 A C 1.262 178.704 177.584 -0.236 0.000 1.179 301 A CA 0.643 52.608 52.037 -0.119 0.000 0.827 301 A CB -0.535 18.325 19.000 -0.233 0.000 0.856 301 A HN 0.938 nan 8.150 nan 0.000 0.488 302 A N 0.478 123.206 122.820 -0.153 0.000 2.404 302 A HA 0.448 4.768 4.320 -0.000 0.000 0.273 302 A C 1.052 178.577 177.584 -0.098 0.000 1.144 302 A CA 0.325 52.268 52.037 -0.157 0.000 0.806 302 A CB 0.119 19.085 19.000 -0.058 0.000 1.080 302 A HN 1.101 nan 8.150 nan 0.000 0.509 303 V N 1.445 121.297 119.914 -0.104 0.000 3.661 303 V HA 0.287 4.407 4.120 -0.000 0.000 0.271 303 V C 0.257 176.322 176.094 -0.048 0.000 1.315 303 V CA 0.159 62.419 62.300 -0.066 0.000 1.072 303 V CB -0.725 31.059 31.823 -0.064 0.000 0.830 303 V HN 0.433 nan 8.190 nan 0.000 0.443 304 V N 1.153 121.039 119.914 -0.047 0.000 2.656 304 V HA 0.940 5.060 4.120 -0.000 0.000 0.307 304 V C 0.659 176.744 176.094 -0.015 0.000 1.051 304 V CA -0.030 62.252 62.300 -0.029 0.000 0.893 304 V CB 0.475 32.283 31.823 -0.025 0.000 0.999 304 V HN 0.906 nan 8.190 nan 0.000 0.426 305 G N 5.062 113.854 108.800 -0.012 0.000 2.681 305 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.220 305 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.220 305 G C -2.737 172.164 174.900 0.001 0.000 1.353 305 G CA -0.327 44.775 45.100 0.003 0.000 0.872 305 G HN 0.796 nan 8.290 nan 0.000 0.557 306 P HA 0.574 nan 4.420 nan 0.000 0.279 306 P C -0.652 176.657 177.300 0.015 0.000 1.239 306 P CA -0.299 62.831 63.100 0.050 0.000 0.789 306 P CB 1.678 33.425 31.700 0.078 0.000 0.933 307 V N 3.086 123.026 119.914 0.043 0.000 2.444 307 V HA 0.311 4.431 4.120 -0.000 0.000 0.294 307 V C 0.153 176.286 176.094 0.065 0.000 1.022 307 V CA -0.295 62.001 62.300 -0.006 0.000 0.850 307 V CB 1.511 33.290 31.823 -0.074 0.000 0.992 307 V HN 0.634 nan 8.190 nan 0.000 0.426 308 E N 6.460 126.646 120.200 -0.023 0.000 2.675 308 E HA 0.419 4.769 4.350 -0.000 0.000 0.236 308 E C -2.788 173.654 176.600 -0.264 0.000 1.059 308 E CA -1.749 54.630 56.400 -0.035 0.000 0.775 308 E CB 2.019 31.683 29.700 -0.061 0.000 1.356 308 E HN 0.448 nan 8.360 nan 0.000 0.403 309 P HA 0.215 nan 4.420 nan 0.000 0.276 309 P C -0.930 176.051 177.300 -0.531 0.000 1.261 309 P CA -0.256 62.587 63.100 -0.428 0.000 0.800 309 P CB 0.557 31.965 31.700 -0.486 0.000 1.066 310 F N 0.138 119.889 119.950 -0.332 0.000 2.425 310 F HA 0.502 5.029 4.527 -0.000 0.000 0.331 310 F C 0.040 175.601 175.800 -0.399 0.000 1.085 310 F CA 0.219 58.091 58.000 -0.212 0.000 1.028 310 F CB 0.722 39.626 39.000 -0.161 0.000 1.177 310 F HN 0.221 nan 8.300 nan 0.000 0.487 311 Y N 1.503 121.969 120.300 0.276 0.000 2.534 311 Y HA 0.607 5.157 4.550 0.000 0.000 0.345 311 Y C -0.877 175.136 175.900 0.189 0.000 1.031 311 Y CA -1.217 57.006 58.100 0.205 0.000 1.022 311 Y CB 1.466 40.064 38.460 0.230 0.000 1.292 311 Y HN 0.279 nan 8.280 nan 0.000 0.459 312 L N 2.199 123.612 121.223 0.317 0.000 2.317 312 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 312 L C -0.202 176.830 176.870 0.271 0.000 1.024 312 L CA -0.766 54.219 54.840 0.243 0.000 0.810 312 L CB 1.788 43.956 42.059 0.182 0.000 1.240 312 L HN 0.649 nan 8.230 nan 0.000 0.427 313 T N 2.943 117.629 114.554 0.219 0.000 2.737 313 T HA 0.226 4.576 4.350 -0.000 0.000 0.296 313 T C 0.961 175.781 174.700 0.200 0.000 0.922 313 T CA -0.556 61.666 62.100 0.204 0.000 1.079 313 T CB 0.899 69.846 68.868 0.133 0.000 0.892 313 T HN 0.441 nan 8.240 nan 0.000 0.514 314 R N 2.075 122.726 120.500 0.253 0.000 2.206 314 R HA 0.233 4.573 4.340 -0.000 0.000 0.198 314 R C 0.403 176.801 176.300 0.163 0.000 0.986 314 R CA 0.378 56.625 56.100 0.245 0.000 1.029 314 R CB 0.290 30.822 30.300 0.386 0.000 0.966 314 R HN 0.361 nan 8.270 nan 0.000 0.487 315 R N 0.554 121.140 120.500 0.144 0.000 2.621 315 R HA 0.407 4.747 4.340 -0.000 0.000 0.284 315 R C -1.223 175.122 176.300 0.075 0.000 0.998 315 R CA -0.780 55.370 56.100 0.083 0.000 0.895 315 R CB 2.179 32.509 30.300 0.051 0.000 1.195 315 R HN -0.067 nan 8.270 nan 0.000 0.450 316 L N 3.099 124.352 121.223 0.048 0.000 2.441 316 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 316 L C -1.452 175.438 176.870 0.033 0.000 0.973 316 L CA -0.672 54.185 54.840 0.030 0.000 0.842 316 L CB 2.093 44.155 42.059 0.006 0.000 1.239 316 L HN 0.301 nan 8.230 nan 0.000 0.406 317 V N 5.594 125.545 119.914 0.062 0.000 2.531 317 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 317 V C 0.198 176.409 176.094 0.195 0.000 1.034 317 V CA -0.648 61.716 62.300 0.107 0.000 0.865 317 V CB 2.127 34.018 31.823 0.112 0.000 0.995 317 V HN 0.594 nan 8.190 nan 0.000 0.424 318 V N 1.927 121.939 119.914 0.164 0.000 3.234 318 V HA 1.007 5.127 4.120 -0.000 0.000 0.317 318 V C 0.525 176.786 176.094 0.278 0.000 1.147 318 V CA -0.833 61.588 62.300 0.202 0.000 1.037 318 V CB 1.667 33.516 31.823 0.043 0.000 1.148 318 V HN 1.094 nan 8.190 nan 0.000 0.455 319 A N 1.731 124.715 122.820 0.273 0.000 2.483 319 A HA 0.419 4.739 4.320 -0.000 0.000 0.238 319 A C 0.369 177.988 177.584 0.058 0.000 1.070 319 A CA 0.280 52.437 52.037 0.199 0.000 0.770 319 A CB -0.430 18.682 19.000 0.187 0.000 1.008 319 A HN 1.189 nan 8.150 nan 0.000 0.497 320 D N 0.000 120.399 120.400 -0.002 0.000 6.856 320 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 320 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 320 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 320 D HN 0.000 nan 8.370 nan 0.000 0.683