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 3m17_1_E DATA FIRST_RESID 5 DATA SEQUENCE LSLLYHLTAV SSPAPGTPAF WVSGWLGPQQ YLSYNSLRGE AEPCGAWVWE DATA SEQUENCE NQVSWYWEKE TTDLRIKEKL FLEAFKALGG KGPYTLQGLL GcELGPDNTS DATA SEQUENCE VPTAKFALNG EEFMNFDLKQ GTWGGDWPEA LAISQRWQQQ DKAANKELTF DATA SEQUENCE LLFScPHRLR EHLERGRGNL EWKEPPSMRL KARPSSPGFS VLTcSAFSFY DATA SEQUENCE PPELQLRFLR NGLAAGTGQG DFGPNSDGSF HASSSLTVKS GDEHHYCcIV DATA SEQUENCE QHAGLAQPLR VEL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.904 176.870 0.056 0.000 1.165 5 L CA 0.000 54.878 54.840 0.063 0.000 0.813 5 L CB 0.000 42.104 42.059 0.075 0.000 0.961 6 S N 2.962 118.705 115.700 0.071 0.000 2.538 6 S HA 0.824 5.295 4.470 0.002 0.000 0.288 6 S C -1.168 173.483 174.600 0.084 0.000 1.108 6 S CA -0.658 57.586 58.200 0.073 0.000 0.971 6 S CB 1.785 65.032 63.200 0.079 0.000 1.041 6 S HN 1.406 nan 8.310 nan 0.000 0.483 7 L N 3.854 125.118 121.223 0.069 0.000 2.272 7 L HA 0.593 4.934 4.340 0.002 0.000 0.284 7 L C -1.443 175.512 176.870 0.142 0.000 1.045 7 L CA -0.881 53.996 54.840 0.062 0.000 0.842 7 L CB -0.246 41.813 42.059 0.000 0.000 1.224 7 L HN 0.785 nan 8.230 nan 0.000 0.430 8 L N 5.561 126.906 121.223 0.204 0.000 2.333 8 L HA 0.434 4.775 4.340 0.002 0.000 0.280 8 L C -1.029 176.052 176.870 0.351 0.000 1.004 8 L CA -0.724 54.278 54.840 0.270 0.000 0.820 8 L CB 1.447 43.641 42.059 0.226 0.000 1.247 8 L HN 0.387 nan 8.230 nan 0.000 0.416 9 Y N 1.879 122.362 120.300 0.305 0.000 2.350 9 Y HA 0.255 4.807 4.550 0.002 0.000 0.340 9 Y C 0.422 176.455 175.900 0.223 0.000 1.006 9 Y CA -0.331 57.961 58.100 0.320 0.000 1.166 9 Y CB 0.519 39.145 38.460 0.276 0.000 1.168 9 Y HN 0.398 nan 8.280 nan 0.000 0.502 10 H N 5.818 125.066 119.070 0.297 0.000 2.690 10 H HA 0.294 4.851 4.556 0.002 0.000 0.289 10 H C -1.017 174.318 175.328 0.012 0.000 1.089 10 H CA -0.549 55.596 56.048 0.162 0.000 1.299 10 H CB 0.650 30.529 29.762 0.195 0.000 1.405 10 H HN 0.469 nan 8.280 nan 0.000 0.463 11 L N 3.160 124.376 121.223 -0.010 0.000 2.317 11 L HA 0.373 4.714 4.340 0.002 0.000 0.281 11 L C 0.399 177.087 176.870 -0.302 0.000 1.024 11 L CA -0.287 54.374 54.840 -0.299 0.000 0.810 11 L CB 1.863 43.685 42.059 -0.395 0.000 1.240 11 L HN 0.491 nan 8.230 nan 0.000 0.427 12 T N 1.469 115.591 114.554 -0.719 0.000 2.971 12 T HA 0.816 5.167 4.350 0.002 0.000 0.304 12 T C -0.833 173.552 174.700 -0.525 0.000 1.038 12 T CA -0.695 61.024 62.100 -0.635 0.000 1.007 12 T CB 1.903 70.076 68.868 -1.158 0.000 1.055 12 T HN 0.686 nan 8.240 nan 0.000 0.451 13 A N 2.202 125.119 122.820 0.161 0.000 2.401 13 A HA 0.952 5.273 4.320 0.002 0.000 0.310 13 A C -0.483 177.459 177.584 0.596 0.000 1.075 13 A CA -0.885 51.453 52.037 0.501 0.000 0.746 13 A CB 1.319 20.780 19.000 0.769 0.000 1.277 13 A HN 1.146 nan 8.150 nan 0.000 0.425 14 V N 0.067 120.332 119.914 0.585 0.000 2.735 14 V HA 0.679 4.800 4.120 0.002 0.000 0.310 14 V C 0.720 176.859 176.094 0.075 0.000 1.061 14 V CA 0.164 62.663 62.300 0.331 0.000 0.913 14 V CB 1.165 33.170 31.823 0.303 0.000 1.005 14 V HN 1.297 nan 8.190 nan 0.000 0.428 15 S N 1.776 117.216 115.700 -0.433 0.000 2.470 15 S HA 0.080 4.551 4.470 0.002 0.000 0.225 15 S C 0.804 175.317 174.600 -0.145 0.000 1.006 15 S CA 0.631 58.510 58.200 -0.535 0.000 0.934 15 S CB -0.141 62.595 63.200 -0.773 0.000 0.778 15 S HN 0.961 nan 8.310 nan 0.000 0.517 16 S N 3.396 119.054 115.700 -0.070 0.000 2.158 16 S HA 0.426 4.897 4.470 0.002 0.000 0.160 16 S C -2.729 171.892 174.600 0.034 0.000 1.693 16 S CA -1.115 57.078 58.200 -0.012 0.000 1.251 16 S CB 1.077 64.256 63.200 -0.035 0.000 1.153 16 S HN 0.435 nan 8.310 nan 0.000 0.439 17 P HA 0.401 nan 4.420 nan 0.000 0.275 17 P C -0.135 177.191 177.300 0.043 0.000 1.228 17 P CA -0.322 62.830 63.100 0.087 0.000 0.786 17 P CB 0.600 32.377 31.700 0.129 0.000 0.927 18 A N 4.896 127.730 122.820 0.022 0.000 2.466 18 A HA 0.311 4.632 4.320 0.002 0.000 0.238 18 A C -1.958 175.626 177.584 -0.000 0.000 1.074 18 A CA -0.921 51.118 52.037 0.003 0.000 0.774 18 A CB -1.515 17.478 19.000 -0.012 0.000 1.015 18 A HN 0.436 nan 8.150 nan 0.000 0.498 19 P HA 0.143 nan 4.420 nan 0.000 0.264 19 P C 1.054 178.345 177.300 -0.015 0.000 1.179 19 P CA 1.971 65.068 63.100 -0.004 0.000 0.763 19 P CB 0.317 32.013 31.700 -0.007 0.000 0.806 20 G N 1.263 110.055 108.800 -0.013 0.000 2.180 20 G HA2 -0.241 3.720 3.960 0.002 0.000 0.263 20 G HA3 -0.241 3.720 3.960 0.002 0.000 0.263 20 G C 0.299 175.173 174.900 -0.044 0.000 0.989 20 G CA 0.495 45.580 45.100 -0.026 0.000 0.692 20 G HN 0.685 nan 8.290 nan 0.000 0.526 21 T N 2.235 116.767 114.554 -0.038 0.000 2.829 21 T HA 0.606 4.957 4.350 0.002 0.000 0.280 21 T C -2.258 172.427 174.700 -0.025 0.000 0.999 21 T CA -0.941 61.116 62.100 -0.072 0.000 0.983 21 T CB 2.608 71.427 68.868 -0.082 0.000 0.968 21 T HN 0.101 nan 8.240 nan 0.000 0.446 22 P HA 0.218 nan 4.420 nan 0.000 0.269 22 P C 0.107 177.573 177.300 0.278 0.000 1.209 22 P CA -0.191 62.969 63.100 0.100 0.000 0.776 22 P CB 0.795 32.549 31.700 0.090 0.000 0.876 23 A N 2.945 125.974 122.820 0.347 0.000 1.975 23 A HA 0.092 4.413 4.320 0.002 0.000 0.215 23 A C 0.567 178.528 177.584 0.629 0.000 1.170 23 A CA 0.860 53.157 52.037 0.433 0.000 0.656 23 A CB -0.457 18.749 19.000 0.344 0.000 0.821 23 A HN 0.584 nan 8.150 nan 0.000 0.449 24 F N -0.820 119.400 119.950 0.451 0.000 2.573 24 F HA 0.534 5.062 4.527 0.002 0.000 0.316 24 F C -1.623 174.467 175.800 0.484 0.000 1.148 24 F CA -1.404 56.814 58.000 0.364 0.000 0.940 24 F CB 1.048 40.186 39.000 0.229 0.000 1.214 24 F HN 0.310 nan 8.300 nan 0.000 0.448 25 W N 5.368 126.360 121.300 -0.514 0.000 3.107 25 W HA 0.836 5.497 4.660 0.002 0.000 0.331 25 W C -2.508 173.740 176.519 -0.452 0.000 1.204 25 W CA -1.456 55.688 57.345 -0.335 0.000 1.184 25 W CB 1.205 30.609 29.460 -0.093 0.000 1.421 25 W HN 0.386 nan 8.180 nan 0.000 0.544 26 V N 2.985 122.872 119.914 -0.045 0.000 2.709 26 V HA 0.653 4.774 4.120 0.002 0.000 0.308 26 V C -0.405 175.786 176.094 0.162 0.000 1.062 26 V CA -0.908 61.370 62.300 -0.036 0.000 0.901 26 V CB 1.651 33.478 31.823 0.007 0.000 1.003 26 V HN 0.697 nan 8.190 nan 0.000 0.425 27 S N 2.144 117.966 115.700 0.203 0.000 2.473 27 S HA 0.839 5.310 4.470 0.002 0.000 0.307 27 S C -0.076 174.591 174.600 0.111 0.000 1.094 27 S CA -0.471 57.808 58.200 0.132 0.000 1.070 27 S CB 1.808 65.175 63.200 0.279 0.000 1.019 27 S HN 1.198 nan 8.310 nan 0.000 0.480 28 G N 1.609 110.236 108.800 -0.288 0.000 2.372 28 G HA2 0.580 4.541 3.960 0.002 0.000 0.323 28 G HA3 0.580 4.541 3.960 0.002 0.000 0.323 28 G C -1.558 173.151 174.900 -0.319 0.000 1.152 28 G CA -0.878 43.996 45.100 -0.376 0.000 0.906 28 G HN 0.667 nan 8.290 nan 0.000 0.460 29 W N 2.302 123.647 121.300 0.074 0.000 2.554 29 W HA 0.433 5.094 4.660 0.002 0.000 0.324 29 W C -0.877 175.691 176.519 0.083 0.000 1.018 29 W CA -0.940 56.481 57.345 0.127 0.000 1.243 29 W CB 1.906 31.432 29.460 0.109 0.000 1.345 29 W HN 0.121 nan 8.180 nan 0.000 0.441 30 L N 4.512 125.831 121.223 0.159 0.000 2.334 30 L HA 0.481 4.822 4.340 0.002 0.000 0.286 30 L C 1.159 178.168 176.870 0.232 0.000 1.108 30 L CA 0.496 55.344 54.840 0.015 0.000 0.875 30 L CB -0.444 41.435 42.059 -0.300 0.000 1.246 30 L HN 0.788 nan 8.230 nan 0.000 0.439 31 G N 5.907 114.849 108.800 0.237 0.000 2.574 31 G HA2 -0.273 3.688 3.960 0.002 0.000 0.286 31 G HA3 -0.273 3.688 3.960 0.002 0.000 0.286 31 G C -1.811 173.315 174.900 0.376 0.000 1.212 31 G CA 0.021 45.276 45.100 0.259 0.000 0.979 31 G HN 0.471 nan 8.290 nan 0.000 0.557 32 P HA 0.224 nan 4.420 nan 0.000 0.256 32 P C 0.081 177.909 177.300 0.879 0.000 1.384 32 P CA 0.726 64.118 63.100 0.487 0.000 0.879 32 P CB 0.423 32.278 31.700 0.259 0.000 1.403 33 Q N 0.533 120.831 119.800 0.830 0.000 2.330 33 Q HA 0.267 4.608 4.340 0.002 0.000 0.269 33 Q C -0.741 175.407 176.000 0.246 0.000 1.022 33 Q CA -0.690 55.497 55.803 0.639 0.000 0.796 33 Q CB 1.449 30.564 28.738 0.627 0.000 1.271 33 Q HN -0.042 nan 8.270 nan 0.000 0.450 34 Q N 2.829 122.438 119.800 -0.318 0.000 2.288 34 Q HA 0.077 4.418 4.340 0.002 0.000 0.258 34 Q C -0.564 175.241 176.000 -0.325 0.000 0.957 34 Q CA 0.033 55.309 55.803 -0.879 0.000 0.919 34 Q CB 0.549 28.472 28.738 -1.358 0.000 1.185 34 Q HN 0.832 nan 8.270 nan 0.000 0.408 35 Y N 3.290 123.251 120.300 -0.566 0.000 2.430 35 Y HA 0.397 4.948 4.550 0.001 0.000 0.254 35 Y C -0.824 174.967 175.900 -0.181 0.000 1.088 35 Y CA -0.607 57.132 58.100 -0.601 0.000 1.267 35 Y CB 0.658 38.294 38.460 -1.373 0.000 1.204 35 Y HN 0.441 nan 8.280 nan 0.000 0.515 36 L N 0.871 121.522 121.223 -0.954 0.000 2.381 36 L HA 0.775 5.116 4.340 0.002 0.000 0.268 36 L C -1.077 175.587 176.870 -0.343 0.000 0.997 36 L CA -0.776 53.682 54.840 -0.638 0.000 0.818 36 L CB 2.260 43.719 42.059 -1.000 0.000 1.310 36 L HN 0.047 nan 8.230 nan 0.000 0.416 37 S N 2.850 118.463 115.700 -0.146 0.000 2.575 37 S HA 0.629 5.101 4.470 0.002 0.000 0.278 37 S C -1.881 172.784 174.600 0.108 0.000 1.139 37 S CA -0.348 57.826 58.200 -0.045 0.000 0.954 37 S CB 1.159 64.294 63.200 -0.109 0.000 1.054 37 S HN 0.607 nan 8.310 nan 0.000 0.483 38 Y N 4.240 124.561 120.300 0.035 0.000 2.519 38 Y HA 0.615 5.166 4.550 0.002 0.000 0.336 38 Y C -1.130 174.843 175.900 0.121 0.000 1.089 38 Y CA -0.555 57.595 58.100 0.083 0.000 1.025 38 Y CB 1.388 39.926 38.460 0.131 0.000 1.318 38 Y HN 0.915 nan 8.280 nan 0.000 0.452 39 N N -0.006 118.477 118.700 -0.363 0.000 2.494 39 N HA 0.278 5.019 4.740 0.002 0.000 0.270 39 N C -0.509 174.848 175.510 -0.255 0.000 1.285 39 N CA -0.331 52.667 53.050 -0.086 0.000 0.812 39 N CB 1.503 40.007 38.487 0.028 0.000 1.557 39 N HN 0.372 nan 8.380 nan 0.000 0.487 40 S N -0.377 115.401 115.700 0.129 0.000 2.474 40 S HA -0.066 4.405 4.470 0.002 0.000 0.235 40 S C 1.307 175.927 174.600 0.034 0.000 0.997 40 S CA 0.451 58.747 58.200 0.159 0.000 0.949 40 S CB -0.381 63.011 63.200 0.320 0.000 0.766 40 S HN 0.441 nan 8.310 nan 0.000 0.517 41 L N 1.406 122.620 121.223 -0.014 0.000 2.072 41 L HA 0.232 4.573 4.340 0.002 0.000 0.205 41 L C 2.823 179.651 176.870 -0.069 0.000 1.079 41 L CA 1.539 56.360 54.840 -0.031 0.000 0.752 41 L CB -0.796 41.238 42.059 -0.040 0.000 0.906 41 L HN 0.280 nan 8.230 nan 0.000 0.436 42 R N -1.252 119.167 120.500 -0.135 0.000 2.066 42 R HA 0.060 4.401 4.340 0.002 0.000 0.224 42 R C 1.511 177.731 176.300 -0.134 0.000 1.122 42 R CA 1.100 57.118 56.100 -0.137 0.000 0.974 42 R CB -0.073 30.128 30.300 -0.165 0.000 0.871 42 R HN 0.427 nan 8.270 nan 0.000 0.435 43 G N 0.226 108.874 108.800 -0.255 0.000 2.253 43 G HA2 -0.326 3.635 3.960 0.002 0.000 0.251 43 G HA3 -0.326 3.635 3.960 0.002 0.000 0.251 43 G C 0.000 174.923 174.900 0.038 0.000 0.998 43 G CA 0.488 45.521 45.100 -0.110 0.000 0.621 43 G HN 0.456 nan 8.290 nan 0.000 0.524 44 E N 0.727 120.903 120.200 -0.040 0.000 2.191 44 E HA 0.737 5.088 4.350 0.002 0.000 0.274 44 E C 0.312 177.013 176.600 0.167 0.000 0.948 44 E CA 0.071 56.539 56.400 0.113 0.000 0.802 44 E CB 1.285 31.010 29.700 0.042 0.000 1.137 44 E HN 0.895 nan 8.360 nan 0.000 0.397 45 A N 3.805 126.856 122.820 0.384 0.000 2.331 45 A HA 0.518 4.839 4.320 0.002 0.000 0.283 45 A C -0.599 177.056 177.584 0.118 0.000 1.142 45 A CA -0.396 51.891 52.037 0.416 0.000 0.812 45 A CB 0.638 19.965 19.000 0.546 0.000 1.074 45 A HN 0.687 nan 8.150 nan 0.000 0.497 46 E N 2.262 122.385 120.200 -0.128 0.000 2.266 46 E HA 0.516 4.867 4.350 0.002 0.000 0.268 46 E C -2.660 173.427 176.600 -0.856 0.000 0.879 46 E CA -1.824 54.249 56.400 -0.545 0.000 0.762 46 E CB 2.374 31.870 29.700 -0.339 0.000 1.199 46 E HN 0.460 nan 8.360 nan 0.000 0.422 47 P HA 0.072 nan 4.420 nan 0.000 0.270 47 P C -0.520 176.579 177.300 -0.336 0.000 1.223 47 P CA -0.286 62.379 63.100 -0.725 0.000 0.785 47 P CB 0.621 32.007 31.700 -0.524 0.000 0.923 48 C N 0.451 119.680 119.300 -0.119 0.000 2.667 48 C HA 0.768 5.229 4.460 0.002 0.000 0.323 48 C C 1.490 176.492 174.990 0.020 0.000 1.214 48 C CA 0.816 59.778 59.018 -0.095 0.000 1.721 48 C CB 0.653 28.314 27.740 -0.131 0.000 2.275 48 C HN 0.984 nan 8.230 nan 0.000 0.491 49 G N 1.841 110.596 108.800 -0.074 0.000 2.651 49 G HA2 -0.172 3.789 3.960 0.002 0.000 0.315 49 G HA3 -0.172 3.789 3.960 0.002 0.000 0.315 49 G C 1.181 175.985 174.900 -0.160 0.000 1.258 49 G CA 0.871 45.913 45.100 -0.097 0.000 1.002 49 G HN 1.661 nan 8.290 nan 0.000 0.551 50 A N -1.143 121.532 122.820 -0.243 0.000 2.066 50 A HA 0.197 4.518 4.320 0.002 0.000 0.218 50 A C 2.034 179.445 177.584 -0.287 0.000 1.157 50 A CA 1.838 53.695 52.037 -0.300 0.000 0.670 50 A CB -0.530 18.161 19.000 -0.515 0.000 0.804 50 A HN 0.756 nan 8.150 nan 0.000 0.453 51 W N -0.442 120.829 121.300 -0.049 0.000 2.595 51 W HA -0.009 4.652 4.660 0.002 0.000 0.257 51 W C 1.798 178.309 176.519 -0.014 0.000 1.267 51 W CA 0.697 58.066 57.345 0.040 0.000 1.300 51 W CB -0.478 29.061 29.460 0.132 0.000 1.120 51 W HN 0.098 nan 8.180 nan 0.000 0.618 52 V N -0.983 118.874 119.914 -0.096 0.000 2.568 52 V HA -0.293 3.828 4.120 0.002 0.000 0.253 52 V C 1.182 177.032 176.094 -0.407 0.000 1.072 52 V CA 1.521 63.569 62.300 -0.420 0.000 1.084 52 V CB -0.849 30.494 31.823 -0.800 0.000 0.676 52 V HN 0.346 nan 8.190 nan 0.000 0.469 53 W N -0.467 120.841 121.300 0.013 0.000 3.278 53 W HA 0.254 4.915 4.660 0.001 0.000 0.308 53 W C 1.033 177.566 176.519 0.023 0.000 1.253 53 W CA -0.660 56.679 57.345 -0.011 0.000 1.759 53 W CB 0.355 29.767 29.460 -0.080 0.000 1.093 53 W HN 0.113 nan 8.180 nan 0.000 0.648 54 E N 2.315 122.676 120.200 0.268 0.000 2.351 54 E HA -0.029 4.322 4.350 0.002 0.000 0.266 54 E C 0.184 176.919 176.600 0.226 0.000 1.031 54 E CA -0.187 56.365 56.400 0.252 0.000 0.911 54 E CB 0.307 30.251 29.700 0.406 0.000 0.986 54 E HN 0.001 nan 8.360 nan 0.000 0.446 55 N N 4.254 123.049 118.700 0.158 0.000 2.475 55 N HA 0.001 4.742 4.740 0.002 0.000 0.267 55 N C -0.333 175.232 175.510 0.092 0.000 1.169 55 N CA 0.249 53.373 53.050 0.124 0.000 0.947 55 N CB 1.316 39.854 38.487 0.084 0.000 1.061 55 N HN 0.496 nan 8.380 nan 0.000 0.466 56 Q N 0.387 120.247 119.800 0.100 0.000 2.587 56 Q HA 0.555 4.896 4.340 0.002 0.000 0.293 56 Q C -0.157 175.887 176.000 0.074 0.000 1.083 56 Q CA -0.633 55.202 55.803 0.053 0.000 0.792 56 Q CB 1.519 30.309 28.738 0.087 0.000 1.484 56 Q HN 0.392 nan 8.270 nan 0.000 0.446 57 V N 1.268 121.224 119.914 0.070 0.000 3.350 57 V HA 0.452 4.573 4.120 0.002 0.000 0.354 57 V C 0.963 177.123 176.094 0.109 0.000 1.257 57 V CA 1.436 63.788 62.300 0.086 0.000 1.323 57 V CB -1.631 30.244 31.823 0.087 0.000 1.201 57 V HN 0.995 nan 8.190 nan 0.000 0.447 58 S N -1.968 113.811 115.700 0.131 0.000 3.002 58 S HA -0.342 4.129 4.470 0.002 0.000 0.289 58 S C 1.189 175.869 174.600 0.134 0.000 1.309 58 S CA 2.733 61.012 58.200 0.132 0.000 1.195 58 S CB -2.054 61.203 63.200 0.096 0.000 1.433 58 S HN 2.284 nan 8.310 nan 0.000 0.711 59 W N -1.341 120.042 121.300 0.138 0.000 2.324 59 W HA 0.573 5.234 4.660 0.002 0.000 0.316 59 W C 1.324 177.902 176.519 0.099 0.000 0.927 59 W CA 0.775 58.183 57.345 0.104 0.000 1.438 59 W CB -0.635 28.861 29.460 0.060 0.000 1.085 59 W HN 0.656 nan 8.180 nan 0.000 0.532 60 Y N -0.695 119.601 120.300 -0.007 0.000 2.089 60 Y HA -0.119 4.432 4.550 0.002 0.000 0.282 60 Y C 2.357 178.158 175.900 -0.165 0.000 1.139 60 Y CA 2.876 60.887 58.100 -0.148 0.000 1.123 60 Y CB -0.578 37.712 38.460 -0.284 0.000 0.980 60 Y HN 0.164 nan 8.280 nan 0.000 0.493 61 W N 0.496 121.946 121.300 0.251 0.000 2.467 61 W HA -0.046 4.615 4.660 0.002 0.000 0.275 61 W C 2.032 178.591 176.519 0.067 0.000 1.239 61 W CA 0.903 58.345 57.345 0.161 0.000 1.266 61 W CB -0.079 29.510 29.460 0.215 0.000 1.112 61 W HN 0.104 nan 8.180 nan 0.000 0.576 62 E N 0.181 120.524 120.200 0.239 0.000 2.072 62 E HA -0.170 4.182 4.350 0.002 0.000 0.191 62 E C 2.089 178.722 176.600 0.055 0.000 0.985 62 E CA 1.473 57.958 56.400 0.140 0.000 0.801 62 E CB -0.618 29.149 29.700 0.111 0.000 0.750 62 E HN -0.043 nan 8.360 nan 0.000 0.452 63 K N 0.542 120.925 120.400 -0.028 0.000 2.103 63 K HA -0.079 4.242 4.320 0.002 0.000 0.204 63 K C 1.873 178.398 176.600 -0.125 0.000 1.052 63 K CA 1.033 57.259 56.287 -0.102 0.000 0.945 63 K CB -0.247 32.147 32.500 -0.177 0.000 0.722 63 K HN 0.218 nan 8.250 nan 0.000 0.443 64 E N -0.081 120.009 120.200 -0.183 0.000 2.077 64 E HA -0.129 4.222 4.350 0.002 0.000 0.193 64 E C 2.208 178.826 176.600 0.031 0.000 0.989 64 E CA 1.927 58.273 56.400 -0.089 0.000 0.800 64 E CB -0.572 29.074 29.700 -0.090 0.000 0.746 64 E HN 0.509 nan 8.360 nan 0.000 0.452 65 T N 1.099 115.720 114.554 0.111 0.000 2.652 65 T HA -0.172 4.179 4.350 0.002 0.000 0.267 65 T C 2.168 176.884 174.700 0.028 0.000 1.039 65 T CA 2.468 64.651 62.100 0.139 0.000 1.153 65 T CB -0.600 68.392 68.868 0.208 0.000 0.863 65 T HN 0.422 nan 8.240 nan 0.000 0.428 66 T N 0.571 115.131 114.554 0.010 0.000 2.833 66 T HA -0.137 4.214 4.350 0.002 0.000 0.269 66 T C 1.557 176.209 174.700 -0.080 0.000 1.054 66 T CA 1.359 63.444 62.100 -0.025 0.000 1.135 66 T CB -0.440 68.416 68.868 -0.020 0.000 0.869 66 T HN 0.185 nan 8.240 nan 0.000 0.466 67 D N 1.396 121.744 120.400 -0.086 0.000 2.097 67 D HA 0.075 4.717 4.640 0.002 0.000 0.197 67 D C 2.088 178.241 176.300 -0.244 0.000 0.984 67 D CA 0.745 54.673 54.000 -0.120 0.000 0.826 67 D CB -0.327 40.474 40.800 0.001 0.000 0.973 67 D HN 0.357 nan 8.370 nan 0.000 0.460 68 L N 0.159 121.216 121.223 -0.276 0.000 2.217 68 L HA 0.011 4.352 4.340 0.002 0.000 0.211 68 L C 2.478 179.061 176.870 -0.480 0.000 1.107 68 L CA 0.531 55.105 54.840 -0.443 0.000 0.783 68 L CB -0.080 41.599 42.059 -0.633 0.000 0.919 68 L HN -0.075 nan 8.230 nan 0.000 0.442 69 R N 0.203 120.507 120.500 -0.326 0.000 2.081 69 R HA -0.126 4.215 4.340 0.002 0.000 0.235 69 R C 2.278 178.450 176.300 -0.214 0.000 1.131 69 R CA 1.371 57.377 56.100 -0.158 0.000 0.960 69 R CB -0.335 29.954 30.300 -0.018 0.000 0.856 69 R HN 0.284 nan 8.270 nan 0.000 0.436 70 I N 0.781 121.217 120.570 -0.224 0.000 2.179 70 I HA -0.292 3.879 4.170 0.002 0.000 0.242 70 I C 2.126 178.038 176.117 -0.341 0.000 1.088 70 I CA 1.406 62.559 61.300 -0.243 0.000 1.357 70 I CB -0.124 37.746 38.000 -0.217 0.000 1.051 70 I HN -0.005 nan 8.210 nan 0.000 0.409 71 K N 0.520 120.672 120.400 -0.414 0.000 2.152 71 K HA -0.239 4.082 4.320 0.002 0.000 0.206 71 K C 1.957 178.140 176.600 -0.694 0.000 1.048 71 K CA 1.259 57.259 56.287 -0.478 0.000 0.933 71 K CB -0.157 32.058 32.500 -0.475 0.000 0.721 71 K HN 0.332 nan 8.250 nan 0.000 0.447 72 E N 0.333 119.997 120.200 -0.892 0.000 2.031 72 E HA -0.231 4.120 4.350 0.002 0.000 0.193 72 E C 1.799 178.030 176.600 -0.614 0.000 0.994 72 E CA 1.373 56.991 56.400 -1.303 0.000 0.800 72 E CB 0.169 29.468 29.700 -0.669 0.000 0.752 72 E HN -0.042 nan 8.360 nan 0.000 0.447 73 K N 0.234 120.424 120.400 -0.350 0.000 2.032 73 K HA -0.100 4.221 4.320 0.002 0.000 0.209 73 K C 2.229 178.734 176.600 -0.158 0.000 1.048 73 K CA 1.375 57.545 56.287 -0.194 0.000 0.927 73 K CB -0.741 31.669 32.500 -0.149 0.000 0.712 73 K HN 0.300 nan 8.250 nan 0.000 0.441 74 L N -1.168 119.924 121.223 -0.219 0.000 2.012 74 L HA -0.110 4.231 4.340 0.002 0.000 0.210 74 L C 2.427 179.355 176.870 0.097 0.000 1.073 74 L CA 1.627 56.337 54.840 -0.217 0.000 0.748 74 L CB -0.580 41.070 42.059 -0.681 0.000 0.891 74 L HN 0.158 nan 8.230 nan 0.000 0.431 75 F N 0.223 120.049 119.950 -0.207 0.000 2.134 75 F HA -0.177 4.351 4.527 0.001 0.000 0.299 75 F C 2.315 177.914 175.800 -0.334 0.000 1.097 75 F CA 1.301 59.237 58.000 -0.106 0.000 1.264 75 F CB -0.473 38.496 39.000 -0.051 0.000 1.001 75 F HN -0.075 nan 8.300 nan 0.000 0.479 76 L N -0.887 120.294 121.223 -0.070 0.000 2.217 76 L HA -0.134 4.207 4.340 0.002 0.000 0.211 76 L C 2.094 178.931 176.870 -0.055 0.000 1.107 76 L CA 0.937 55.752 54.840 -0.043 0.000 0.783 76 L CB -0.455 41.643 42.059 0.065 0.000 0.919 76 L HN 0.009 nan 8.230 nan 0.000 0.442 77 E N 0.269 120.440 120.200 -0.048 0.000 2.347 77 E HA -0.093 4.258 4.350 0.002 0.000 0.196 77 E C 2.111 178.648 176.600 -0.106 0.000 1.008 77 E CA 0.864 57.250 56.400 -0.024 0.000 0.852 77 E CB 0.069 29.781 29.700 0.021 0.000 0.783 77 E HN 0.382 nan 8.360 nan 0.000 0.505 78 A N -0.396 122.274 122.820 -0.249 0.000 1.969 78 A HA -0.097 4.224 4.320 0.002 0.000 0.218 78 A C 1.824 179.182 177.584 -0.376 0.000 1.169 78 A CA 0.813 52.545 52.037 -0.509 0.000 0.635 78 A CB -0.715 17.822 19.000 -0.771 0.000 0.810 78 A HN 0.367 nan 8.150 nan 0.000 0.445 79 F N 0.250 120.109 119.950 -0.152 0.000 2.293 79 F HA -0.123 4.405 4.527 0.003 0.000 0.300 79 F C 2.363 178.084 175.800 -0.132 0.000 1.086 79 F CA 0.921 58.828 58.000 -0.154 0.000 1.375 79 F CB 0.077 39.057 39.000 -0.034 0.000 1.045 79 F HN 0.021 nan 8.300 nan 0.000 0.516 80 K N 0.040 120.472 120.400 0.054 0.000 2.504 80 K HA 0.155 4.476 4.320 0.002 0.000 0.195 80 K C 1.573 178.144 176.600 -0.048 0.000 1.036 80 K CA 0.657 56.950 56.287 0.011 0.000 0.984 80 K CB -0.361 32.144 32.500 0.008 0.000 0.788 80 K HN 0.353 nan 8.250 nan 0.000 0.488 81 A N -0.171 122.582 122.820 -0.110 0.000 2.308 81 A HA 0.362 4.683 4.320 0.002 0.000 0.217 81 A C 0.162 177.659 177.584 -0.145 0.000 1.216 81 A CA 0.027 51.978 52.037 -0.144 0.000 0.864 81 A CB 0.133 18.995 19.000 -0.229 0.000 0.902 81 A HN 0.230 nan 8.150 nan 0.000 0.499 82 L N -0.599 120.538 121.223 -0.143 0.000 2.313 82 L HA 0.616 4.958 4.340 0.002 0.000 0.283 82 L C 1.115 177.947 176.870 -0.064 0.000 1.013 82 L CA 0.124 54.849 54.840 -0.193 0.000 0.816 82 L CB 1.569 43.326 42.059 -0.503 0.000 1.236 82 L HN 0.131 nan 8.230 nan 0.000 0.419 83 G N 1.699 110.490 108.800 -0.016 0.000 3.192 83 G HA2 0.317 4.278 3.960 0.002 0.000 0.239 83 G HA3 0.317 4.278 3.960 0.002 0.000 0.239 83 G C 0.542 175.485 174.900 0.072 0.000 1.084 83 G CA 0.335 45.452 45.100 0.028 0.000 0.784 83 G HN 0.755 nan 8.290 nan 0.000 0.540 84 G N -0.028 108.861 108.800 0.148 0.000 2.621 84 G HA2 0.487 4.448 3.960 0.002 0.000 0.271 84 G HA3 0.487 4.448 3.960 0.002 0.000 0.271 84 G C 0.211 175.188 174.900 0.128 0.000 1.236 84 G CA 0.158 45.352 45.100 0.158 0.000 0.958 84 G HN 0.577 nan 8.290 nan 0.000 0.512 85 K N -0.645 119.759 120.400 0.008 0.000 2.295 85 K HA 0.588 4.910 4.320 0.002 0.000 0.270 85 K C 0.879 177.355 176.600 -0.208 0.000 1.011 85 K CA 0.093 56.341 56.287 -0.065 0.000 0.953 85 K CB 0.388 32.838 32.500 -0.084 0.000 0.956 85 K HN 1.147 nan 8.250 nan 0.000 0.477 86 G N 1.734 110.423 108.800 -0.185 0.000 2.553 86 G HA2 0.573 4.534 3.960 0.002 0.000 0.278 86 G HA3 0.573 4.534 3.960 0.002 0.000 0.278 86 G C -1.691 173.010 174.900 -0.333 0.000 1.349 86 G CA -0.469 44.442 45.100 -0.314 0.000 1.037 86 G HN 0.738 nan 8.290 nan 0.000 0.508 87 P HA 0.464 nan 4.420 nan 0.000 0.281 87 P C -1.663 175.366 177.300 -0.452 0.000 1.281 87 P CA -0.559 62.362 63.100 -0.298 0.000 0.811 87 P CB 1.054 32.659 31.700 -0.159 0.000 1.154 88 Y N -1.560 118.607 120.300 -0.221 0.000 2.524 88 Y HA 0.476 5.027 4.550 0.002 0.000 0.344 88 Y C 0.359 176.226 175.900 -0.054 0.000 1.012 88 Y CA -0.345 57.668 58.100 -0.145 0.000 1.068 88 Y CB 2.338 40.717 38.460 -0.135 0.000 1.249 88 Y HN 0.138 nan 8.280 nan 0.000 0.468 89 T N 3.809 118.520 114.554 0.263 0.000 2.847 89 T HA 0.355 4.706 4.350 0.002 0.000 0.291 89 T C -1.434 173.452 174.700 0.311 0.000 0.998 89 T CA -0.490 61.785 62.100 0.290 0.000 0.967 89 T CB 0.716 69.700 68.868 0.194 0.000 0.954 89 T HN 0.319 nan 8.240 nan 0.000 0.441 90 L N 4.173 125.646 121.223 0.416 0.000 2.265 90 L HA 0.504 4.845 4.340 0.002 0.000 0.289 90 L C -0.266 176.827 176.870 0.372 0.000 1.033 90 L CA 0.019 55.018 54.840 0.266 0.000 0.814 90 L CB 1.005 43.075 42.059 0.019 0.000 1.203 90 L HN 0.594 nan 8.230 nan 0.000 0.423 91 Q N 2.745 122.755 119.800 0.351 0.000 2.257 91 Q HA 0.813 5.154 4.340 0.002 0.000 0.262 91 Q C -0.532 175.772 176.000 0.507 0.000 0.997 91 Q CA -0.774 55.251 55.803 0.369 0.000 0.873 91 Q CB 2.170 31.036 28.738 0.213 0.000 1.312 91 Q HN 0.838 nan 8.270 nan 0.000 0.450 92 G N 1.095 110.157 108.800 0.437 0.000 2.707 92 G HA2 0.512 4.473 3.960 0.002 0.000 0.299 92 G HA3 0.512 4.473 3.960 0.002 0.000 0.299 92 G C -1.931 172.977 174.900 0.012 0.000 1.442 92 G CA -0.406 44.873 45.100 0.298 0.000 1.009 92 G HN 0.389 nan 8.290 nan 0.000 0.515 93 L N 3.006 124.133 121.223 -0.160 0.000 2.313 93 L HA 0.658 4.999 4.340 0.002 0.000 0.273 93 L C -1.180 175.615 176.870 -0.125 0.000 1.028 93 L CA -0.661 54.077 54.840 -0.169 0.000 0.871 93 L CB 0.801 42.745 42.059 -0.192 0.000 1.242 93 L HN 0.307 nan 8.230 nan 0.000 0.434 94 L N 4.567 125.802 121.223 0.019 0.000 2.333 94 L HA 0.999 5.341 4.340 0.002 0.000 0.280 94 L C 0.470 177.522 176.870 0.303 0.000 1.004 94 L CA -0.024 54.894 54.840 0.131 0.000 0.820 94 L CB 1.570 43.724 42.059 0.159 0.000 1.247 94 L HN 0.620 nan 8.230 nan 0.000 0.416 95 G N 0.891 109.831 108.800 0.233 0.000 2.356 95 G HA2 0.535 4.497 3.960 0.002 0.000 0.281 95 G HA3 0.535 4.497 3.960 0.002 0.000 0.281 95 G C -1.583 173.393 174.900 0.126 0.000 1.246 95 G CA 0.067 45.305 45.100 0.231 0.000 0.889 95 G HN 0.960 nan 8.290 nan 0.000 0.486 96 c N -1.165 117.496 118.600 0.102 0.000 3.311 96 c HA 0.954 5.525 4.570 0.002 0.000 0.325 96 c C -0.988 173.135 174.090 0.055 0.000 1.352 96 c CA -0.510 55.857 56.329 0.063 0.000 1.308 96 c CB 1.043 43.576 42.510 0.040 0.000 1.619 96 c HN 1.440 nan 8.230 nan 0.000 0.469 97 E N 1.247 121.471 120.200 0.040 0.000 2.383 97 E HA 0.733 5.084 4.350 0.002 0.000 0.275 97 E C -1.763 174.851 176.600 0.023 0.000 0.918 97 E CA -0.912 55.509 56.400 0.034 0.000 0.764 97 E CB 1.586 31.308 29.700 0.036 0.000 1.252 97 E HN 0.730 nan 8.360 nan 0.000 0.449 98 L N 2.074 123.309 121.223 0.020 0.000 2.292 98 L HA 0.583 4.924 4.340 0.002 0.000 0.284 98 L C 0.670 177.547 176.870 0.012 0.000 1.065 98 L CA -0.519 54.329 54.840 0.013 0.000 0.806 98 L CB 1.266 43.331 42.059 0.010 0.000 1.175 98 L HN 0.793 nan 8.230 nan 0.000 0.431 99 G N 2.219 111.024 108.800 0.008 0.000 2.557 99 G HA2 0.437 4.398 3.960 0.002 0.000 0.302 99 G HA3 0.437 4.398 3.960 0.002 0.000 0.302 99 G C -1.966 172.937 174.900 0.004 0.000 1.311 99 G CA -0.952 44.152 45.100 0.006 0.000 1.030 99 G HN 0.457 nan 8.290 nan 0.000 0.509 100 P HA 0.083 nan 4.420 nan 0.000 0.217 100 P C 1.231 178.531 177.300 0.000 0.000 1.150 100 P CA 1.789 64.890 63.100 0.001 0.000 0.832 100 P CB 0.029 31.730 31.700 0.000 0.000 0.787 101 D N -2.026 118.374 120.400 -0.000 0.000 2.323 101 D HA 0.183 4.824 4.640 0.002 0.000 0.239 101 D C 1.009 177.308 176.300 -0.002 0.000 1.129 101 D CA 0.796 54.795 54.000 -0.001 0.000 0.865 101 D CB -1.722 39.077 40.800 -0.002 0.000 0.913 101 D HN 0.303 nan 8.370 nan 0.000 0.517 102 N N -2.478 116.221 118.700 -0.001 0.000 2.778 102 N HA -0.024 4.718 4.740 0.002 0.000 0.249 102 N C 0.973 176.482 175.510 -0.002 0.000 1.069 102 N CA 2.167 55.215 53.050 -0.003 0.000 0.831 102 N CB -2.460 36.023 38.487 -0.006 0.000 1.142 102 N HN 1.511 nan 8.380 nan 0.000 0.573 103 T N -0.524 114.030 114.554 -0.000 0.000 2.899 103 T HA 0.673 5.025 4.350 0.002 0.000 0.295 103 T C 0.726 175.428 174.700 0.004 0.000 1.033 103 T CA 0.572 62.673 62.100 0.001 0.000 1.084 103 T CB 0.223 69.091 68.868 0.001 0.000 0.979 103 T HN 1.933 nan 8.240 nan 0.000 0.532 104 S N 0.943 116.647 115.700 0.007 0.000 2.473 104 S HA 0.626 5.097 4.470 0.002 0.000 0.307 104 S C -0.576 174.033 174.600 0.014 0.000 1.094 104 S CA -0.738 57.468 58.200 0.011 0.000 1.070 104 S CB 1.120 64.328 63.200 0.012 0.000 1.019 104 S HN 0.540 nan 8.310 nan 0.000 0.480 105 V N 5.046 124.970 119.914 0.017 0.000 2.408 105 V HA 0.408 4.529 4.120 0.002 0.000 0.267 105 V C -2.107 174.005 176.094 0.028 0.000 1.047 105 V CA -1.494 60.817 62.300 0.018 0.000 0.937 105 V CB 0.622 32.454 31.823 0.015 0.000 0.999 105 V HN 0.787 nan 8.190 nan 0.000 0.472 106 P HA 0.495 nan 4.420 nan 0.000 0.282 106 P C -0.625 176.708 177.300 0.053 0.000 1.259 106 P CA -0.429 62.703 63.100 0.052 0.000 0.826 106 P CB 0.982 32.720 31.700 0.064 0.000 1.064 107 T N 0.606 115.200 114.554 0.068 0.000 2.881 107 T HA 0.691 5.042 4.350 0.002 0.000 0.290 107 T C -0.934 173.799 174.700 0.054 0.000 1.000 107 T CA -0.351 61.778 62.100 0.049 0.000 0.978 107 T CB 1.339 70.226 68.868 0.032 0.000 0.997 107 T HN 0.386 nan 8.240 nan 0.000 0.443 108 A N 3.500 126.339 122.820 0.031 0.000 2.872 108 A HA 0.589 4.910 4.320 0.002 0.000 0.305 108 A C -0.474 177.032 177.584 -0.130 0.000 1.171 108 A CA -0.756 51.269 52.037 -0.019 0.000 0.782 108 A CB 0.498 19.629 19.000 0.219 0.000 1.329 108 A HN 0.637 nan 8.150 nan 0.000 0.432 109 K N 0.674 120.884 120.400 -0.316 0.000 2.259 109 K HA 0.798 5.120 4.320 0.002 0.000 0.249 109 K C -1.537 174.787 176.600 -0.461 0.000 0.942 109 K CA -0.419 55.731 56.287 -0.228 0.000 0.816 109 K CB 2.029 34.485 32.500 -0.074 0.000 1.155 109 K HN 0.470 nan 8.250 nan 0.000 0.428 110 F N 0.640 120.695 119.950 0.175 0.000 2.565 110 F HA 0.584 5.111 4.527 0.001 0.000 0.313 110 F C -0.081 175.944 175.800 0.376 0.000 1.091 110 F CA -0.921 57.233 58.000 0.255 0.000 0.915 110 F CB 2.089 41.214 39.000 0.208 0.000 1.208 110 F HN 0.471 nan 8.300 nan 0.000 0.453 111 A N 2.494 125.651 122.820 0.561 0.000 2.356 111 A HA 0.893 5.214 4.320 0.002 0.000 0.323 111 A C -1.995 175.686 177.584 0.162 0.000 1.119 111 A CA -0.722 51.561 52.037 0.410 0.000 0.790 111 A CB 1.680 20.820 19.000 0.234 0.000 1.273 111 A HN 0.735 nan 8.150 nan 0.000 0.452 112 L N 1.472 122.555 121.223 -0.234 0.000 2.385 112 L HA 0.514 4.855 4.340 0.002 0.000 0.273 112 L C -0.176 176.658 176.870 -0.061 0.000 0.990 112 L CA 0.020 54.614 54.840 -0.409 0.000 0.821 112 L CB 1.213 42.557 42.059 -1.193 0.000 1.279 112 L HN 0.754 nan 8.230 nan 0.000 0.412 113 N N 3.985 122.710 118.700 0.042 0.000 2.696 113 N HA -0.225 4.517 4.740 0.002 0.000 0.249 113 N C 0.942 176.500 175.510 0.080 0.000 1.090 113 N CA 1.480 54.568 53.050 0.064 0.000 0.716 113 N CB -1.206 37.297 38.487 0.027 0.000 1.020 113 N HN 1.208 nan 8.380 nan 0.000 0.548 114 G N -1.323 107.537 108.800 0.100 0.000 2.159 114 G HA2 -0.315 3.646 3.960 0.002 0.000 0.256 114 G HA3 -0.315 3.646 3.960 0.002 0.000 0.256 114 G C -0.300 174.678 174.900 0.130 0.000 0.977 114 G CA 0.525 45.693 45.100 0.113 0.000 0.652 114 G HN 0.559 nan 8.290 nan 0.000 0.531 115 E N 0.356 120.653 120.200 0.161 0.000 2.176 115 E HA 0.415 4.766 4.350 0.002 0.000 0.267 115 E C -0.070 176.656 176.600 0.209 0.000 0.893 115 E CA -0.685 55.843 56.400 0.212 0.000 0.761 115 E CB 1.574 31.492 29.700 0.365 0.000 1.133 115 E HN 0.400 nan 8.360 nan 0.000 0.409 116 E N 2.644 122.935 120.200 0.152 0.000 2.415 116 E HA -0.030 4.321 4.350 0.002 0.000 0.263 116 E C -0.366 176.276 176.600 0.069 0.000 0.995 116 E CA 0.339 56.834 56.400 0.157 0.000 0.915 116 E CB 0.325 30.072 29.700 0.079 0.000 0.951 116 E HN 0.552 nan 8.360 nan 0.000 0.449 117 F N 3.247 123.107 119.950 -0.151 0.000 2.995 117 F HA 0.408 4.937 4.527 0.002 0.000 0.382 117 F C -0.674 175.039 175.800 -0.145 0.000 1.019 117 F CA -0.550 57.244 58.000 -0.342 0.000 1.078 117 F CB 0.274 39.147 39.000 -0.213 0.000 1.192 117 F HN 0.297 nan 8.300 nan 0.000 0.553 118 M N 2.287 121.597 119.600 -0.483 0.000 2.593 118 M HA 0.373 4.854 4.480 0.002 0.000 0.290 118 M C -1.732 174.654 176.300 0.143 0.000 1.244 118 M CA -0.664 54.412 55.300 -0.373 0.000 0.857 118 M CB 2.811 34.974 32.600 -0.729 0.000 1.738 118 M HN 0.271 nan 8.290 nan 0.000 0.461 119 N N 1.083 119.919 118.700 0.228 0.000 2.308 119 N HA 0.302 5.043 4.740 0.002 0.000 0.283 119 N C -1.976 173.774 175.510 0.400 0.000 1.105 119 N CA -0.548 52.706 53.050 0.340 0.000 0.840 119 N CB 1.843 40.407 38.487 0.127 0.000 1.633 119 N HN 0.469 nan 8.380 nan 0.000 0.476 120 F N 1.867 122.005 119.950 0.313 0.000 2.438 120 F HA 0.176 4.704 4.527 0.001 0.000 0.360 120 F C 0.532 176.289 175.800 -0.072 0.000 1.118 120 F CA -0.611 57.390 58.000 0.002 0.000 1.164 120 F CB 0.256 39.243 39.000 -0.021 0.000 1.131 120 F HN 0.446 nan 8.300 nan 0.000 0.527 121 D N 5.992 126.066 120.400 -0.543 0.000 2.339 121 D HA -0.001 4.640 4.640 0.002 0.000 0.256 121 D C 0.799 176.648 176.300 -0.752 0.000 1.214 121 D CA -0.009 53.704 54.000 -0.479 0.000 0.877 121 D CB 1.101 41.699 40.800 -0.336 0.000 1.111 121 D HN 0.657 nan 8.370 nan 0.000 0.478 122 L N 5.078 126.038 121.223 -0.439 0.000 2.209 122 L HA -0.058 4.283 4.340 0.002 0.000 0.207 122 L C 2.681 179.403 176.870 -0.248 0.000 1.094 122 L CA 1.557 56.197 54.840 -0.335 0.000 0.790 122 L CB -0.358 41.636 42.059 -0.108 0.000 0.932 122 L HN 0.541 nan 8.230 nan 0.000 0.447 123 K N -0.100 120.178 120.400 -0.204 0.000 2.360 123 K HA -0.110 4.211 4.320 0.002 0.000 0.201 123 K C 1.411 177.915 176.600 -0.159 0.000 1.046 123 K CA 1.710 57.910 56.287 -0.145 0.000 0.945 123 K CB -0.635 31.797 32.500 -0.113 0.000 0.750 123 K HN 0.764 nan 8.250 nan 0.000 0.464 124 Q N -2.760 116.898 119.800 -0.236 0.000 1.983 124 Q HA 0.258 4.599 4.340 0.002 0.000 0.204 124 Q C 0.636 176.466 176.000 -0.284 0.000 0.789 124 Q CA 0.012 55.690 55.803 -0.208 0.000 1.007 124 Q CB -0.308 28.333 28.738 -0.162 0.000 1.229 124 Q HN 0.557 nan 8.270 nan 0.000 0.431 125 G N 1.323 109.853 108.800 -0.451 0.000 2.371 125 G HA2 -0.244 3.717 3.960 0.002 0.000 0.299 125 G HA3 -0.244 3.717 3.960 0.002 0.000 0.299 125 G C -0.310 174.231 174.900 -0.599 0.000 1.014 125 G CA 1.111 45.890 45.100 -0.535 0.000 1.097 125 G HN 0.346 nan 8.290 nan 0.000 0.512 126 T N 0.482 114.479 114.554 -0.929 0.000 2.921 126 T HA 0.484 4.835 4.350 0.002 0.000 0.297 126 T C -0.191 174.276 174.700 -0.389 0.000 1.013 126 T CA -0.580 61.255 62.100 -0.442 0.000 0.990 126 T CB 1.123 69.856 68.868 -0.225 0.000 1.023 126 T HN 0.314 nan 8.240 nan 0.000 0.447 127 W N 2.447 123.840 121.300 0.154 0.000 2.322 127 W HA 0.576 5.236 4.660 0.001 0.000 0.307 127 W C 0.619 177.120 176.519 -0.030 0.000 1.220 127 W CA -0.661 56.767 57.345 0.139 0.000 1.210 127 W CB 1.246 30.783 29.460 0.128 0.000 1.223 127 W HN 0.814 nan 8.180 nan 0.000 0.511 128 G N 0.763 109.635 108.800 0.121 0.000 2.571 128 G HA2 0.741 4.702 3.960 0.002 0.000 0.304 128 G HA3 0.741 4.702 3.960 0.002 0.000 0.304 128 G C -0.989 173.864 174.900 -0.079 0.000 1.314 128 G CA -0.627 44.473 45.100 0.000 0.000 0.975 128 G HN 0.611 nan 8.290 nan 0.000 0.485 129 G N 0.304 109.043 108.800 -0.102 0.000 2.442 129 G HA2 0.451 4.412 3.960 0.002 0.000 0.296 129 G HA3 0.451 4.412 3.960 0.002 0.000 0.296 129 G C -0.134 174.715 174.900 -0.084 0.000 1.564 129 G CA 0.158 45.164 45.100 -0.158 0.000 0.828 129 G HN 0.586 nan 8.290 nan 0.000 0.571 130 D N -0.809 119.532 120.400 -0.099 0.000 2.346 130 D HA 0.015 4.657 4.640 0.002 0.000 0.206 130 D C 0.040 176.457 176.300 0.196 0.000 1.001 130 D CA 0.044 54.054 54.000 0.016 0.000 0.871 130 D CB 0.258 41.059 40.800 0.003 0.000 0.943 130 D HN 0.265 nan 8.370 nan 0.000 0.518 131 W N 1.582 122.920 121.300 0.064 0.000 2.202 131 W HA 0.269 4.930 4.660 0.002 0.000 0.332 131 W C -1.565 174.986 176.519 0.054 0.000 1.263 131 W CA -2.546 54.848 57.345 0.082 0.000 1.223 131 W CB 0.008 29.560 29.460 0.154 0.000 1.128 131 W HN -0.094 nan 8.180 nan 0.000 0.573 132 P HA -0.237 nan 4.420 nan 0.000 0.216 132 P C 1.381 178.741 177.300 0.101 0.000 1.150 132 P CA 2.337 65.509 63.100 0.121 0.000 0.843 132 P CB 0.236 31.974 31.700 0.064 0.000 0.787 133 E N -0.481 119.810 120.200 0.151 0.000 2.285 133 E HA -0.011 4.340 4.350 0.002 0.000 0.194 133 E C 1.841 178.540 176.600 0.165 0.000 0.997 133 E CA 1.004 57.467 56.400 0.105 0.000 0.845 133 E CB -0.936 28.805 29.700 0.068 0.000 0.782 133 E HN 0.140 nan 8.360 nan 0.000 0.491 134 A N 2.014 124.999 122.820 0.274 0.000 1.898 134 A HA -0.041 4.281 4.320 0.002 0.000 0.216 134 A C 2.386 179.897 177.584 -0.122 0.000 1.181 134 A CA 0.926 52.967 52.037 0.006 0.000 0.620 134 A CB -0.714 18.252 19.000 -0.057 0.000 0.819 134 A HN 0.196 nan 8.150 nan 0.000 0.442 135 L N -0.602 120.602 121.223 -0.031 0.000 2.046 135 L HA -0.199 4.142 4.340 0.002 0.000 0.208 135 L C 3.093 179.908 176.870 -0.092 0.000 1.077 135 L CA 1.178 55.990 54.840 -0.047 0.000 0.747 135 L CB -0.487 41.570 42.059 -0.003 0.000 0.896 135 L HN 0.429 nan 8.230 nan 0.000 0.432 136 A N 0.210 122.973 122.820 -0.093 0.000 1.858 136 A HA -0.196 4.125 4.320 0.002 0.000 0.216 136 A C 2.228 179.659 177.584 -0.256 0.000 1.190 136 A CA 1.765 53.721 52.037 -0.135 0.000 0.617 136 A CB -0.741 18.193 19.000 -0.110 0.000 0.827 136 A HN 0.352 nan 8.150 nan 0.000 0.443 137 I N -0.783 119.559 120.570 -0.380 0.000 2.226 137 I HA -0.213 3.959 4.170 0.002 0.000 0.245 137 I C 2.837 178.459 176.117 -0.825 0.000 1.100 137 I CA 1.465 62.316 61.300 -0.748 0.000 1.374 137 I CB -0.292 37.133 38.000 -0.958 0.000 1.057 137 I HN 0.411 nan 8.210 nan 0.000 0.413 138 S N 0.404 115.788 115.700 -0.526 0.000 2.370 138 S HA -0.316 4.155 4.470 0.002 0.000 0.226 138 S C 2.324 176.881 174.600 -0.071 0.000 1.033 138 S CA 2.170 60.233 58.200 -0.228 0.000 1.011 138 S CB -0.340 62.837 63.200 -0.038 0.000 0.852 138 S HN 0.537 nan 8.310 nan 0.000 0.457 139 Q N 0.871 120.611 119.800 -0.101 0.000 2.124 139 Q HA 0.026 4.367 4.340 0.002 0.000 0.202 139 Q C 2.159 178.132 176.000 -0.044 0.000 0.977 139 Q CA 1.679 57.459 55.803 -0.038 0.000 0.850 139 Q CB -0.786 27.923 28.738 -0.047 0.000 0.901 139 Q HN 0.719 nan 8.270 nan 0.000 0.429 140 R N -1.735 118.684 120.500 -0.135 0.000 2.153 140 R HA -0.040 4.301 4.340 0.002 0.000 0.218 140 R C 1.892 178.198 176.300 0.010 0.000 1.072 140 R CA 0.906 56.947 56.100 -0.098 0.000 0.990 140 R CB -0.040 30.157 30.300 -0.172 0.000 0.889 140 R HN 0.684 nan 8.270 nan 0.000 0.452 141 W N 1.104 122.219 121.300 -0.309 0.000 2.418 141 W HA -0.040 4.622 4.660 0.004 0.000 0.292 141 W C 2.060 178.525 176.519 -0.091 0.000 1.213 141 W CA 0.323 57.404 57.345 -0.440 0.000 1.283 141 W CB -0.575 28.177 29.460 -1.179 0.000 1.119 141 W HN 0.105 nan 8.180 nan 0.000 0.542 142 Q N -0.184 119.794 119.800 0.296 0.000 2.167 142 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 142 Q C 2.390 178.488 176.000 0.162 0.000 0.970 142 Q CA 2.221 58.207 55.803 0.305 0.000 0.855 142 Q CB -1.036 27.856 28.738 0.258 0.000 0.911 142 Q HN 0.600 nan 8.270 nan 0.000 0.438 143 Q N 0.804 120.665 119.800 0.103 0.000 2.224 143 Q HA -0.075 4.266 4.340 0.002 0.000 0.203 143 Q C 1.143 177.173 176.000 0.051 0.000 0.970 143 Q CA 0.788 56.626 55.803 0.059 0.000 0.865 143 Q CB -0.346 28.409 28.738 0.029 0.000 0.922 143 Q HN 0.314 nan 8.270 nan 0.000 0.445 144 Q N 1.333 121.168 119.800 0.058 0.000 2.392 144 Q HA 0.188 4.529 4.340 0.002 0.000 0.262 144 Q C -0.941 175.076 176.000 0.028 0.000 1.003 144 Q CA -0.156 55.663 55.803 0.027 0.000 0.888 144 Q CB 0.740 29.476 28.738 -0.003 0.000 1.260 144 Q HN 0.580 nan 8.270 nan 0.000 0.435 145 D N 0.717 121.121 120.400 0.006 0.000 2.383 145 D HA 0.018 4.659 4.640 0.002 0.000 0.252 145 D C -0.102 176.197 176.300 -0.002 0.000 1.166 145 D CA 0.283 54.287 54.000 0.006 0.000 0.879 145 D CB 0.390 41.188 40.800 -0.003 0.000 1.164 145 D HN 0.334 nan 8.370 nan 0.000 0.462 146 K N 1.501 121.909 120.400 0.013 0.000 3.209 146 K HA -0.200 4.121 4.320 0.002 0.000 0.289 146 K C 1.118 177.719 176.600 0.002 0.000 1.191 146 K CA 0.937 57.228 56.287 0.007 0.000 0.851 146 K CB -2.213 30.280 32.500 -0.011 0.000 1.242 146 K HN 0.613 nan 8.250 nan 0.000 0.480 147 A N -0.421 122.417 122.820 0.031 0.000 1.898 147 A HA 0.370 4.691 4.320 0.002 0.000 0.214 147 A C 2.446 180.113 177.584 0.138 0.000 1.183 147 A CA 1.561 53.616 52.037 0.029 0.000 0.622 147 A CB -0.580 18.418 19.000 -0.002 0.000 0.824 147 A HN 0.987 nan 8.150 nan 0.000 0.444 148 A N 0.378 123.319 122.820 0.201 0.000 1.929 148 A HA -0.130 4.191 4.320 0.002 0.000 0.216 148 A C 1.870 179.474 177.584 0.033 0.000 1.176 148 A CA 1.564 53.650 52.037 0.080 0.000 0.628 148 A CB -0.551 18.521 19.000 0.119 0.000 0.816 148 A HN 0.510 nan 8.150 nan 0.000 0.444 149 N N 0.235 118.959 118.700 0.040 0.000 2.166 149 N HA -0.118 4.623 4.740 0.002 0.000 0.186 149 N C 1.514 177.028 175.510 0.006 0.000 1.019 149 N CA 1.430 54.496 53.050 0.027 0.000 0.856 149 N CB -0.296 38.202 38.487 0.018 0.000 0.993 149 N HN 0.552 nan 8.380 nan 0.000 0.426 150 K N 0.659 121.046 120.400 -0.021 0.000 2.217 150 K HA 0.023 4.344 4.320 0.002 0.000 0.202 150 K C 1.640 178.213 176.600 -0.045 0.000 1.051 150 K CA 0.464 56.730 56.287 -0.036 0.000 0.952 150 K CB 0.199 32.657 32.500 -0.070 0.000 0.736 150 K HN 0.126 nan 8.250 nan 0.000 0.453 151 E N 1.001 121.123 120.200 -0.131 0.000 2.072 151 E HA -0.134 4.217 4.350 0.002 0.000 0.191 151 E C 2.035 178.614 176.600 -0.035 0.000 0.985 151 E CA 0.971 57.230 56.400 -0.236 0.000 0.801 151 E CB -0.030 29.189 29.700 -0.802 0.000 0.750 151 E HN 0.262 nan 8.360 nan 0.000 0.452 152 L N 0.436 121.689 121.223 0.049 0.000 2.017 152 L HA -0.174 4.167 4.340 0.002 0.000 0.208 152 L C 2.604 179.523 176.870 0.082 0.000 1.073 152 L CA 1.473 56.394 54.840 0.134 0.000 0.745 152 L CB -0.703 41.428 42.059 0.119 0.000 0.894 152 L HN 0.076 nan 8.230 nan 0.000 0.432 153 T N -0.371 114.216 114.554 0.056 0.000 2.684 153 T HA -0.242 4.109 4.350 0.002 0.000 0.267 153 T C 1.658 176.385 174.700 0.046 0.000 1.036 153 T CA 1.582 63.703 62.100 0.035 0.000 1.148 153 T CB -0.437 68.442 68.868 0.017 0.000 0.863 153 T HN 0.209 nan 8.240 nan 0.000 0.436 154 F N 1.059 120.959 119.950 -0.083 0.000 2.126 154 F HA -0.050 4.477 4.527 0.000 0.000 0.299 154 F C 1.850 177.619 175.800 -0.052 0.000 1.096 154 F CA 1.305 59.243 58.000 -0.104 0.000 1.255 154 F CB -0.101 38.801 39.000 -0.163 0.000 0.997 154 F HN 0.066 nan 8.300 nan 0.000 0.479 155 L N -1.081 120.199 121.223 0.095 0.000 2.298 155 L HA -0.014 4.327 4.340 0.002 0.000 0.209 155 L C 1.933 178.817 176.870 0.024 0.000 1.084 155 L CA 0.352 55.230 54.840 0.063 0.000 0.816 155 L CB -0.192 41.964 42.059 0.162 0.000 0.967 155 L HN 0.158 nan 8.230 nan 0.000 0.460 156 L N -1.800 119.440 121.223 0.029 0.000 2.316 156 L HA 0.061 4.402 4.340 0.002 0.000 0.207 156 L C 2.488 179.359 176.870 0.002 0.000 1.070 156 L CA 0.823 55.674 54.840 0.020 0.000 0.820 156 L CB -0.278 41.798 42.059 0.029 0.000 0.992 156 L HN 0.260 nan 8.230 nan 0.000 0.466 157 F N -0.395 119.548 119.950 -0.012 0.000 2.482 157 F HA -0.005 4.523 4.527 0.002 0.000 0.278 157 F C 2.731 178.514 175.800 -0.029 0.000 0.969 157 F CA 0.699 58.691 58.000 -0.013 0.000 1.223 157 F CB -0.948 38.040 39.000 -0.020 0.000 1.140 157 F HN 0.119 nan 8.300 nan 0.000 0.672 158 S N -0.865 114.775 115.700 -0.101 0.000 2.414 158 S HA -0.194 4.277 4.470 0.002 0.000 0.227 158 S C 2.042 176.547 174.600 -0.159 0.000 1.022 158 S CA 1.094 59.199 58.200 -0.157 0.000 0.958 158 S CB -1.397 61.670 63.200 -0.222 0.000 0.797 158 S HN 0.773 nan 8.310 nan 0.000 0.493 159 c N 3.178 121.640 118.600 -0.230 0.000 2.436 159 c HA 0.104 4.675 4.570 0.002 0.000 0.277 159 c C -0.583 173.488 174.090 -0.031 0.000 1.241 159 c CA 1.109 57.340 56.329 -0.164 0.000 1.721 159 c CB -1.430 40.976 42.510 -0.173 0.000 2.043 159 c HN 0.432 nan 8.230 nan 0.000 0.472 160 P HA -0.119 nan 4.420 nan 0.000 0.219 160 P C 1.515 178.823 177.300 0.013 0.000 1.150 160 P CA 1.417 64.520 63.100 0.005 0.000 0.814 160 P CB -0.486 31.218 31.700 0.006 0.000 0.787 161 H N 1.101 120.134 119.070 -0.060 0.000 2.267 161 H HA -0.092 4.466 4.556 0.003 0.000 0.297 161 H C 1.952 177.236 175.328 -0.074 0.000 1.080 161 H CA 1.848 57.860 56.048 -0.060 0.000 1.278 161 H CB -0.170 29.555 29.762 -0.061 0.000 1.365 161 H HN -0.025 nan 8.280 nan 0.000 0.489 162 R N -0.134 120.457 120.500 0.153 0.000 2.083 162 R HA -0.148 4.193 4.340 0.002 0.000 0.237 162 R C 2.616 178.845 176.300 -0.117 0.000 1.137 162 R CA 1.353 57.489 56.100 0.061 0.000 0.951 162 R CB -0.471 29.915 30.300 0.144 0.000 0.851 162 R HN 0.237 nan 8.270 nan 0.000 0.434 163 L N 1.350 122.556 121.223 -0.028 0.000 2.012 163 L HA -0.181 4.160 4.340 0.002 0.000 0.210 163 L C 2.197 179.035 176.870 -0.054 0.000 1.073 163 L CA 1.779 56.606 54.840 -0.022 0.000 0.748 163 L CB -0.360 41.694 42.059 -0.009 0.000 0.891 163 L HN 0.002 nan 8.230 nan 0.000 0.431 164 R N -0.737 119.710 120.500 -0.088 0.000 2.120 164 R HA -0.115 4.226 4.340 0.002 0.000 0.234 164 R C 2.114 178.323 176.300 -0.152 0.000 1.123 164 R CA 1.149 57.185 56.100 -0.107 0.000 0.975 164 R CB -0.180 30.041 30.300 -0.131 0.000 0.866 164 R HN 0.462 nan 8.270 nan 0.000 0.446 165 E N -0.373 119.679 120.200 -0.247 0.000 2.150 165 E HA -0.159 4.192 4.350 0.002 0.000 0.193 165 E C 1.714 178.128 176.600 -0.310 0.000 0.985 165 E CA 1.046 57.259 56.400 -0.312 0.000 0.814 165 E CB 0.019 29.493 29.700 -0.377 0.000 0.752 165 E HN 0.512 nan 8.360 nan 0.000 0.466 166 H N -0.453 118.536 119.070 -0.136 0.000 2.415 166 H HA 0.015 4.573 4.556 0.003 0.000 0.297 166 H C 2.052 177.418 175.328 0.063 0.000 1.048 166 H CA 0.350 56.352 56.048 -0.076 0.000 1.365 166 H CB 0.075 29.643 29.762 -0.324 0.000 1.421 166 H HN 0.062 nan 8.280 nan 0.000 0.533 167 L N 1.359 122.652 121.223 0.117 0.000 2.131 167 L HA -0.131 4.210 4.340 0.002 0.000 0.210 167 L C 2.691 179.602 176.870 0.068 0.000 1.092 167 L CA 2.085 56.984 54.840 0.098 0.000 0.759 167 L CB -0.918 41.170 42.059 0.048 0.000 0.903 167 L HN 0.457 nan 8.230 nan 0.000 0.435 168 E N -0.366 119.849 120.200 0.025 0.000 2.060 168 E HA -0.096 4.255 4.350 0.002 0.000 0.189 168 E C 2.258 178.876 176.600 0.030 0.000 0.974 168 E CA 1.100 57.505 56.400 0.007 0.000 0.808 168 E CB -0.413 29.265 29.700 -0.037 0.000 0.768 168 E HN 0.551 nan 8.360 nan 0.000 0.453 169 R N -1.117 119.412 120.500 0.048 0.000 2.312 169 R HA 0.259 4.601 4.340 0.002 0.000 0.205 169 R C 1.383 177.758 176.300 0.125 0.000 0.904 169 R CA 0.525 56.665 56.100 0.067 0.000 1.052 169 R CB 0.973 31.293 30.300 0.032 0.000 1.014 169 R HN 0.322 nan 8.270 nan 0.000 0.503 170 G N 0.020 108.937 108.800 0.195 0.000 4.773 170 G HA2 0.015 3.976 3.960 0.002 0.000 0.269 170 G HA3 0.015 3.976 3.960 0.002 0.000 0.269 170 G C 0.635 175.597 174.900 0.104 0.000 0.992 170 G CA -0.425 44.756 45.100 0.135 0.000 0.775 170 G HN -0.060 nan 8.290 nan 0.000 0.471 171 R N 0.693 121.253 120.500 0.100 0.000 2.119 171 R HA -0.116 4.225 4.340 0.002 0.000 0.246 171 R C 2.458 178.805 176.300 0.079 0.000 1.146 171 R CA 1.963 58.122 56.100 0.099 0.000 0.962 171 R CB -0.531 29.809 30.300 0.067 0.000 0.863 171 R HN 0.380 nan 8.270 nan 0.000 0.442 172 G N -0.087 108.726 108.800 0.022 0.000 2.422 172 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 172 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 172 G C 1.152 176.055 174.900 0.006 0.000 1.140 172 G CA 0.732 45.840 45.100 0.013 0.000 0.775 172 G HN 0.469 nan 8.290 nan 0.000 0.545 173 N N 0.030 118.664 118.700 -0.110 0.000 2.188 173 N HA -0.037 4.704 4.740 0.002 0.000 0.184 173 N C 1.816 177.410 175.510 0.141 0.000 1.018 173 N CA 0.437 53.372 53.050 -0.192 0.000 0.858 173 N CB -0.042 37.983 38.487 -0.769 0.000 0.989 173 N HN 0.086 nan 8.380 nan 0.000 0.426 174 L N 1.256 122.631 121.223 0.254 0.000 2.156 174 L HA -0.030 4.312 4.340 0.002 0.000 0.208 174 L C 1.456 178.540 176.870 0.356 0.000 1.095 174 L CA 1.544 56.607 54.840 0.371 0.000 0.770 174 L CB -0.909 41.344 42.059 0.323 0.000 0.914 174 L HN 0.229 nan 8.230 nan 0.000 0.439 175 E N -1.637 118.724 120.200 0.269 0.000 2.445 175 E HA -0.110 4.241 4.350 0.002 0.000 0.189 175 E C -0.097 176.685 176.600 0.303 0.000 1.069 175 E CA -0.478 56.062 56.400 0.234 0.000 0.871 175 E CB 0.076 29.868 29.700 0.153 0.000 0.991 175 E HN 0.269 nan 8.360 nan 0.000 0.481 176 W N 2.591 123.984 121.300 0.154 0.000 2.489 176 W HA 0.062 4.723 4.660 0.002 0.000 0.327 176 W C -0.546 176.152 176.519 0.299 0.000 1.436 176 W CA -0.436 56.995 57.345 0.142 0.000 1.315 176 W CB 0.163 29.619 29.460 -0.006 0.000 1.373 176 W HN -0.333 nan 8.180 nan 0.000 0.557 177 K N 4.936 125.441 120.400 0.174 0.000 2.323 177 K HA 0.257 4.578 4.320 0.002 0.000 0.259 177 K C -1.018 175.586 176.600 0.007 0.000 0.947 177 K CA -0.579 55.732 56.287 0.040 0.000 0.819 177 K CB 1.657 34.205 32.500 0.081 0.000 1.109 177 K HN 0.466 nan 8.250 nan 0.000 0.429 178 E N 4.752 124.930 120.200 -0.036 0.000 2.216 178 E HA 0.321 4.673 4.350 0.002 0.000 0.260 178 E C -2.506 174.178 176.600 0.141 0.000 0.880 178 E CA -2.537 53.898 56.400 0.058 0.000 0.765 178 E CB 1.265 30.949 29.700 -0.026 0.000 1.174 178 E HN 0.253 nan 8.360 nan 0.000 0.417 179 P HA 0.152 nan 4.420 nan 0.000 0.271 179 P C -2.607 174.701 177.300 0.012 0.000 1.218 179 P CA -1.410 61.742 63.100 0.087 0.000 0.780 179 P CB 0.344 32.097 31.700 0.088 0.000 0.901 180 P HA 0.107 nan 4.420 nan 0.000 0.279 180 P C -0.247 177.092 177.300 0.065 0.000 1.239 180 P CA -0.110 62.982 63.100 -0.014 0.000 0.789 180 P CB 0.566 32.094 31.700 -0.286 0.000 0.933 181 S N 3.110 118.916 115.700 0.177 0.000 2.474 181 S HA 0.372 4.843 4.470 0.002 0.000 0.276 181 S C 0.298 175.046 174.600 0.246 0.000 1.227 181 S CA -0.332 57.974 58.200 0.177 0.000 1.050 181 S CB -0.345 62.956 63.200 0.167 0.000 0.939 181 S HN 0.291 nan 8.310 nan 0.000 0.490 182 M N 3.421 123.105 119.600 0.139 0.000 2.478 182 M HA 0.564 5.045 4.480 0.002 0.000 0.327 182 M C -0.105 176.284 176.300 0.148 0.000 1.187 182 M CA -0.457 54.917 55.300 0.123 0.000 1.022 182 M CB 1.372 33.985 32.600 0.022 0.000 1.629 182 M HN 0.544 nan 8.290 nan 0.000 0.461 183 R N 1.119 121.718 120.500 0.165 0.000 2.536 183 R HA 0.622 4.964 4.340 0.002 0.000 0.269 183 R C -2.070 174.299 176.300 0.115 0.000 1.113 183 R CA -0.597 55.590 56.100 0.145 0.000 0.948 183 R CB 1.917 32.342 30.300 0.207 0.000 1.237 183 R HN 0.598 nan 8.270 nan 0.000 0.441 184 L N 2.506 123.780 121.223 0.084 0.000 2.345 184 L HA 0.766 5.107 4.340 0.002 0.000 0.274 184 L C -1.038 175.874 176.870 0.070 0.000 0.999 184 L CA 0.124 55.015 54.840 0.086 0.000 0.849 184 L CB 1.097 43.203 42.059 0.078 0.000 1.220 184 L HN 0.713 nan 8.230 nan 0.000 0.422 185 K N 3.439 123.883 120.400 0.074 0.000 2.395 185 K HA 1.000 5.321 4.320 0.002 0.000 0.247 185 K C -0.984 175.629 176.600 0.022 0.000 0.973 185 K CA -0.288 56.025 56.287 0.044 0.000 0.828 185 K CB 1.892 34.427 32.500 0.058 0.000 1.272 185 K HN 0.916 nan 8.250 nan 0.000 0.439 186 A N 0.324 123.141 122.820 -0.005 0.000 2.318 186 A HA 0.846 5.167 4.320 0.002 0.000 0.317 186 A C 0.142 177.719 177.584 -0.010 0.000 1.159 186 A CA -0.218 51.803 52.037 -0.027 0.000 0.799 186 A CB 0.731 19.697 19.000 -0.057 0.000 1.194 186 A HN 1.659 nan 8.150 nan 0.000 0.479 187 R N 3.607 124.098 120.500 -0.015 0.000 2.494 187 R HA 0.820 5.161 4.340 0.002 0.000 0.305 187 R C -3.165 173.125 176.300 -0.016 0.000 0.959 187 R CA -2.069 54.027 56.100 -0.005 0.000 0.864 187 R CB 0.214 30.515 30.300 0.003 0.000 1.159 187 R HN 0.689 nan 8.270 nan 0.000 0.446 188 P HA 0.202 nan 4.420 nan 0.000 0.265 188 P C 0.080 177.372 177.300 -0.012 0.000 1.222 188 P CA 0.745 63.840 63.100 -0.008 0.000 0.767 188 P CB 1.205 32.907 31.700 0.002 0.000 0.801 189 S N 3.124 118.811 115.700 -0.021 0.000 2.282 189 S HA 0.456 4.927 4.470 0.002 0.000 0.184 189 S C 1.093 175.684 174.600 -0.015 0.000 1.310 189 S CA 0.279 58.466 58.200 -0.022 0.000 1.682 189 S CB -0.957 62.222 63.200 -0.035 0.000 0.641 189 S HN 0.537 nan 8.310 nan 0.000 0.404 190 S N 2.643 118.333 115.700 -0.016 0.000 2.488 190 S HA 0.561 5.032 4.470 0.002 0.000 0.278 190 S C -2.405 172.189 174.600 -0.010 0.000 1.259 190 S CA -1.412 56.781 58.200 -0.011 0.000 1.061 190 S CB -0.761 62.432 63.200 -0.012 0.000 0.910 190 S HN 0.320 nan 8.310 nan 0.000 0.491 191 P HA 0.159 nan 4.420 nan 0.000 0.257 191 P C 1.103 178.402 177.300 -0.002 0.000 1.153 191 P CA 1.912 65.010 63.100 -0.002 0.000 0.762 191 P CB 0.298 31.998 31.700 0.000 0.000 0.743 192 G N -0.044 108.755 108.800 -0.001 0.000 2.163 192 G HA2 0.076 4.037 3.960 0.002 0.000 0.213 192 G HA3 0.076 4.037 3.960 0.002 0.000 0.213 192 G C -0.065 174.832 174.900 -0.006 0.000 0.991 192 G CA -0.336 44.763 45.100 -0.001 0.000 0.653 192 G HN 0.757 nan 8.290 nan 0.000 0.518 193 F N -1.063 118.879 119.950 -0.013 0.000 2.708 193 F HA 0.989 5.517 4.527 0.002 0.000 0.309 193 F C 0.038 175.816 175.800 -0.036 0.000 1.120 193 F CA 0.100 58.083 58.000 -0.027 0.000 0.978 193 F CB 0.777 39.757 39.000 -0.033 0.000 1.283 193 F HN 1.537 nan 8.300 nan 0.000 0.439 194 S N 0.112 115.777 115.700 -0.058 0.000 2.600 194 S HA 0.903 5.374 4.470 0.002 0.000 0.300 194 S C -0.909 173.626 174.600 -0.107 0.000 1.087 194 S CA -0.561 57.598 58.200 -0.067 0.000 0.965 194 S CB 1.678 64.843 63.200 -0.058 0.000 1.089 194 S HN 2.337 nan 8.310 nan 0.000 0.496 195 V N 3.433 123.290 119.914 -0.094 0.000 2.384 195 V HA 0.628 4.749 4.120 0.002 0.000 0.287 195 V C -1.088 174.934 176.094 -0.120 0.000 1.020 195 V CA -0.677 61.553 62.300 -0.116 0.000 0.850 195 V CB 0.675 32.454 31.823 -0.073 0.000 0.987 195 V HN 0.769 nan 8.190 nan 0.000 0.436 196 L N 6.488 127.592 121.223 -0.198 0.000 2.264 196 L HA 0.541 4.882 4.340 0.002 0.000 0.289 196 L C 0.052 176.897 176.870 -0.041 0.000 1.044 196 L CA -0.032 54.716 54.840 -0.154 0.000 0.807 196 L CB 1.781 43.663 42.059 -0.294 0.000 1.192 196 L HN 0.625 nan 8.230 nan 0.000 0.425 197 T N 1.832 116.429 114.554 0.072 0.000 2.786 197 T HA 0.217 4.568 4.350 0.002 0.000 0.283 197 T C -0.686 174.128 174.700 0.190 0.000 0.992 197 T CA -0.384 61.803 62.100 0.146 0.000 0.954 197 T CB 1.315 70.240 68.868 0.096 0.000 0.934 197 T HN 0.557 nan 8.240 nan 0.000 0.440 198 c N 3.790 122.529 118.600 0.232 0.000 2.281 198 c HA 0.756 5.328 4.570 0.002 0.000 0.325 198 c C 0.099 174.187 174.090 -0.004 0.000 1.282 198 c CA -0.167 56.206 56.329 0.074 0.000 1.640 198 c CB -0.710 41.724 42.510 -0.127 0.000 2.288 198 c HN 0.898 nan 8.230 nan 0.000 0.507 199 S N 3.363 119.053 115.700 -0.017 0.000 2.521 199 S HA 0.830 5.301 4.470 0.002 0.000 0.295 199 S C -0.511 173.958 174.600 -0.219 0.000 1.098 199 S CA -0.417 57.682 58.200 -0.168 0.000 0.999 199 S CB 1.704 64.811 63.200 -0.156 0.000 1.034 199 S HN 1.104 nan 8.310 nan 0.000 0.483 200 A N 2.632 125.199 122.820 -0.422 0.000 2.304 200 A HA 0.844 5.165 4.320 0.002 0.000 0.323 200 A C -1.186 176.212 177.584 -0.310 0.000 1.195 200 A CA -0.428 51.461 52.037 -0.247 0.000 0.826 200 A CB 0.157 18.967 19.000 -0.318 0.000 1.184 200 A HN 0.644 nan 8.150 nan 0.000 0.496 201 F N 0.993 121.028 119.950 0.142 0.000 2.520 201 F HA 0.467 4.995 4.527 0.002 0.000 0.322 201 F C 0.982 176.924 175.800 0.236 0.000 1.103 201 F CA -0.198 57.929 58.000 0.213 0.000 0.926 201 F CB 2.100 41.201 39.000 0.168 0.000 1.154 201 F HN 0.634 nan 8.300 nan 0.000 0.453 202 S N 2.523 118.422 115.700 0.331 0.000 3.386 202 S HA -0.210 4.261 4.470 0.002 0.000 0.403 202 S C -0.756 173.951 174.600 0.180 0.000 0.893 202 S CA 0.536 58.850 58.200 0.190 0.000 1.336 202 S CB -1.860 61.471 63.200 0.219 0.000 0.925 202 S HN 0.620 nan 8.310 nan 0.000 0.589 203 F N -0.465 119.510 119.950 0.041 0.000 2.588 203 F HA 0.887 5.416 4.527 0.002 0.000 0.314 203 F C -0.811 175.007 175.800 0.028 0.000 1.069 203 F CA -1.529 56.401 58.000 -0.118 0.000 0.931 203 F CB 1.181 39.892 39.000 -0.481 0.000 1.260 203 F HN 0.132 nan 8.300 nan 0.000 0.465 204 Y N 2.973 123.268 120.300 -0.008 0.000 2.479 204 Y HA 0.594 5.145 4.550 0.002 0.000 0.338 204 Y C -2.888 173.071 175.900 0.099 0.000 1.055 204 Y CA -2.269 55.776 58.100 -0.093 0.000 1.023 204 Y CB 2.825 40.741 38.460 -0.907 0.000 1.287 204 Y HN 0.523 nan 8.280 nan 0.000 0.447 205 P HA 0.237 nan 4.420 nan 0.000 0.277 205 P C -2.450 174.692 177.300 -0.262 0.000 1.271 205 P CA -1.426 61.134 63.100 -0.900 0.000 0.795 205 P CB 0.843 32.138 31.700 -0.675 0.000 1.101 206 P HA -0.092 nan 4.420 nan 0.000 0.221 206 P C 0.123 177.285 177.300 -0.230 0.000 1.145 206 P CA 1.220 63.946 63.100 -0.623 0.000 0.795 206 P CB 0.009 30.996 31.700 -1.188 0.000 0.775 207 E N 0.422 120.488 120.200 -0.222 0.000 2.417 207 E HA 0.340 4.691 4.350 0.002 0.000 0.261 207 E C -0.044 176.496 176.600 -0.100 0.000 1.000 207 E CA 0.429 56.711 56.400 -0.197 0.000 0.919 207 E CB -0.083 29.490 29.700 -0.212 0.000 0.955 207 E HN 0.107 nan 8.360 nan 0.000 0.455 208 L N 1.642 122.765 121.223 -0.168 0.000 2.643 208 L HA 0.532 4.873 4.340 0.002 0.000 0.257 208 L C -1.437 175.306 176.870 -0.211 0.000 0.922 208 L CA -0.228 54.483 54.840 -0.214 0.000 0.909 208 L CB 1.238 42.997 42.059 -0.499 0.000 1.424 208 L HN 0.522 nan 8.230 nan 0.000 0.422 209 Q N 3.923 123.611 119.800 -0.187 0.000 2.342 209 Q HA 0.848 5.189 4.340 0.002 0.000 0.267 209 Q C -1.812 174.087 176.000 -0.168 0.000 1.038 209 Q CA -0.440 55.272 55.803 -0.151 0.000 0.832 209 Q CB 2.541 31.209 28.738 -0.117 0.000 1.323 209 Q HN 0.689 nan 8.270 nan 0.000 0.448 210 L N 0.869 122.003 121.223 -0.149 0.000 2.409 210 L HA 0.974 5.315 4.340 0.002 0.000 0.272 210 L C 0.236 177.000 176.870 -0.177 0.000 0.980 210 L CA -0.896 53.826 54.840 -0.198 0.000 0.826 210 L CB 2.108 44.044 42.059 -0.206 0.000 1.268 210 L HN 1.023 nan 8.230 nan 0.000 0.407 211 R N 2.336 122.687 120.500 -0.250 0.000 2.836 211 R HA 0.889 5.230 4.340 0.002 0.000 0.269 211 R C -1.820 174.290 176.300 -0.317 0.000 1.010 211 R CA -0.486 55.520 56.100 -0.157 0.000 0.930 211 R CB 1.532 31.795 30.300 -0.061 0.000 1.218 211 R HN 0.381 nan 8.270 nan 0.000 0.473 212 F N 0.309 120.282 119.950 0.038 0.000 2.538 212 F HA 0.817 5.345 4.527 0.002 0.000 0.325 212 F C 0.083 175.930 175.800 0.079 0.000 1.066 212 F CA -0.997 57.051 58.000 0.081 0.000 0.946 212 F CB 2.350 41.425 39.000 0.126 0.000 1.199 212 F HN 0.339 nan 8.300 nan 0.000 0.473 213 L N 1.850 123.241 121.223 0.280 0.000 2.401 213 L HA 0.885 5.226 4.340 0.002 0.000 0.266 213 L C -0.295 176.570 176.870 -0.008 0.000 0.991 213 L CA -1.074 53.833 54.840 0.113 0.000 0.818 213 L CB 1.900 43.984 42.059 0.041 0.000 1.321 213 L HN 0.664 nan 8.230 nan 0.000 0.413 214 R N 0.762 121.152 120.500 -0.183 0.000 2.439 214 R HA 0.627 4.968 4.340 0.002 0.000 0.310 214 R C 0.567 176.702 176.300 -0.275 0.000 0.955 214 R CA 0.339 56.127 56.100 -0.521 0.000 0.853 214 R CB 0.098 30.007 30.300 -0.652 0.000 1.171 214 R HN 0.982 nan 8.270 nan 0.000 0.449 215 N N -0.311 118.243 118.700 -0.244 0.000 2.806 215 N HA -0.227 4.515 4.740 0.002 0.000 0.227 215 N C 1.814 177.280 175.510 -0.073 0.000 0.807 215 N CA 3.502 56.480 53.050 -0.121 0.000 1.400 215 N CB -1.591 36.836 38.487 -0.100 0.000 0.942 215 N HN 2.267 nan 8.380 nan 0.000 0.607 216 G N -3.578 105.179 108.800 -0.073 0.000 3.976 216 G HA2 0.577 4.538 3.960 0.002 0.000 0.178 216 G HA3 0.577 4.538 3.960 0.002 0.000 0.178 216 G C 0.646 175.527 174.900 -0.032 0.000 0.859 216 G CA 1.162 46.238 45.100 -0.040 0.000 0.895 216 G HN 1.913 nan 8.290 nan 0.000 0.390 217 L N 1.671 122.870 121.223 -0.040 0.000 2.397 217 L HA 0.888 5.230 4.340 0.002 0.000 0.271 217 L C 1.103 177.969 176.870 -0.006 0.000 1.148 217 L CA -0.281 54.546 54.840 -0.022 0.000 0.825 217 L CB -0.003 42.042 42.059 -0.023 0.000 1.117 217 L HN 1.438 nan 8.230 nan 0.000 0.456 218 A N 2.322 125.151 122.820 0.014 0.000 2.531 218 A HA 0.554 4.875 4.320 0.002 0.000 0.236 218 A C 1.123 178.747 177.584 0.067 0.000 1.062 218 A CA 0.511 52.574 52.037 0.043 0.000 0.760 218 A CB -0.012 19.008 19.000 0.035 0.000 0.995 218 A HN 2.536 nan 8.150 nan 0.000 0.501 219 A N 2.120 125.015 122.820 0.125 0.000 2.589 219 A HA 0.586 4.907 4.320 0.002 0.000 0.283 219 A C 1.172 178.850 177.584 0.156 0.000 1.187 219 A CA 0.840 52.969 52.037 0.153 0.000 0.957 219 A CB -0.874 18.276 19.000 0.249 0.000 1.175 219 A HN 2.868 nan 8.150 nan 0.000 0.532 220 G N -0.038 108.844 108.800 0.136 0.000 2.855 220 G HA2 0.048 4.009 3.960 0.002 0.000 0.352 220 G HA3 0.048 4.009 3.960 0.002 0.000 0.352 220 G C 0.134 175.140 174.900 0.177 0.000 1.415 220 G CA -0.093 45.078 45.100 0.118 0.000 0.871 220 G HN 1.690 nan 8.290 nan 0.000 0.543 221 T N -0.604 114.028 114.554 0.130 0.000 2.817 221 T HA 0.674 5.025 4.350 0.002 0.000 0.293 221 T C 1.285 176.081 174.700 0.160 0.000 0.964 221 T CA 0.740 62.930 62.100 0.151 0.000 1.085 221 T CB 1.373 70.287 68.868 0.077 0.000 0.921 221 T HN 2.009 nan 8.240 nan 0.000 0.502 222 G N 1.333 110.275 108.800 0.237 0.000 2.504 222 G HA2 0.510 4.471 3.960 0.002 0.000 0.257 222 G HA3 0.510 4.471 3.960 0.002 0.000 0.257 222 G C 0.198 175.158 174.900 0.100 0.000 1.451 222 G CA -0.302 44.880 45.100 0.137 0.000 1.059 222 G HN 1.193 nan 8.290 nan 0.000 0.550 223 Q N -0.483 119.358 119.800 0.069 0.000 2.369 223 Q HA 0.554 4.895 4.340 0.002 0.000 0.247 223 Q C 0.401 176.451 176.000 0.084 0.000 1.083 223 Q CA -0.132 55.708 55.803 0.061 0.000 0.905 223 Q CB 0.306 29.064 28.738 0.034 0.000 1.305 223 Q HN 1.145 nan 8.270 nan 0.000 0.465 224 G N 1.391 110.249 108.800 0.096 0.000 2.425 224 G HA2 0.602 4.563 3.960 0.002 0.000 0.302 224 G HA3 0.602 4.563 3.960 0.002 0.000 0.302 224 G C -0.850 174.129 174.900 0.132 0.000 1.159 224 G CA -0.175 44.995 45.100 0.117 0.000 0.865 224 G HN 0.631 nan 8.290 nan 0.000 0.515 225 D N -0.642 119.853 120.400 0.159 0.000 2.602 225 D HA 0.581 5.222 4.640 0.002 0.000 0.236 225 D C -1.123 175.344 176.300 0.279 0.000 1.209 225 D CA -0.107 53.981 54.000 0.147 0.000 0.831 225 D CB 2.759 43.593 40.800 0.057 0.000 1.478 225 D HN 0.338 nan 8.370 nan 0.000 0.438 226 F N -1.324 118.691 119.950 0.108 0.000 2.662 226 F HA 0.841 5.369 4.527 0.002 0.000 0.312 226 F C -0.506 175.400 175.800 0.176 0.000 1.113 226 F CA -0.685 57.411 58.000 0.162 0.000 0.951 226 F CB 1.855 40.943 39.000 0.147 0.000 1.344 226 F HN 0.403 nan 8.300 nan 0.000 0.462 227 G N 0.432 109.482 108.800 0.417 0.000 2.547 227 G HA2 0.618 4.579 3.960 0.002 0.000 0.291 227 G HA3 0.618 4.579 3.960 0.002 0.000 0.291 227 G C -3.660 171.453 174.900 0.354 0.000 1.471 227 G CA -1.415 43.858 45.100 0.287 0.000 0.798 227 G HN 0.521 nan 8.290 nan 0.000 0.504 228 P HA 0.382 nan 4.420 nan 0.000 0.281 228 P C -0.814 176.401 177.300 -0.142 0.000 1.281 228 P CA -0.651 62.331 63.100 -0.198 0.000 0.811 228 P CB 1.541 33.090 31.700 -0.253 0.000 1.154 229 N N -1.207 117.363 118.700 -0.216 0.000 2.531 229 N HA 0.136 4.877 4.740 0.002 0.000 0.290 229 N C 1.421 176.884 175.510 -0.079 0.000 1.257 229 N CA -0.418 52.575 53.050 -0.094 0.000 0.863 229 N CB 0.969 39.431 38.487 -0.041 0.000 1.320 229 N HN 0.375 nan 8.380 nan 0.000 0.538 230 S N -0.114 115.564 115.700 -0.036 0.000 2.383 230 S HA -0.217 4.254 4.470 0.002 0.000 0.229 230 S C 1.008 175.591 174.600 -0.027 0.000 1.030 230 S CA 1.647 59.830 58.200 -0.028 0.000 1.002 230 S CB -0.388 62.800 63.200 -0.019 0.000 0.829 230 S HN 0.738 nan 8.310 nan 0.000 0.467 231 D N 0.472 120.866 120.400 -0.010 0.000 2.355 231 D HA 0.219 4.860 4.640 0.002 0.000 0.218 231 D C 1.488 177.809 176.300 0.035 0.000 1.004 231 D CA 0.821 54.825 54.000 0.006 0.000 0.880 231 D CB -0.609 40.215 40.800 0.041 0.000 0.911 231 D HN 0.674 nan 8.370 nan 0.000 0.528 232 G N 0.137 108.934 108.800 -0.005 0.000 2.195 232 G HA2 -0.264 3.697 3.960 0.002 0.000 0.224 232 G HA3 -0.264 3.697 3.960 0.002 0.000 0.224 232 G C 0.464 175.332 174.900 -0.053 0.000 0.990 232 G CA 0.378 45.478 45.100 0.001 0.000 0.639 232 G HN 0.802 nan 8.290 nan 0.000 0.514 233 S N -0.370 115.338 115.700 0.015 0.000 2.617 233 S HA 0.787 5.259 4.470 0.002 0.000 0.259 233 S C 0.072 174.403 174.600 -0.448 0.000 1.301 233 S CA -0.089 58.086 58.200 -0.041 0.000 0.984 233 S CB 1.203 64.455 63.200 0.086 0.000 0.954 233 S HN 0.523 nan 8.310 nan 0.000 0.572 234 F N -0.854 118.851 119.950 -0.408 0.000 2.654 234 F HA 0.612 5.140 4.527 0.002 0.000 0.334 234 F C 0.164 175.445 175.800 -0.864 0.000 1.078 234 F CA -0.749 56.861 58.000 -0.650 0.000 0.986 234 F CB 1.893 40.417 39.000 -0.792 0.000 1.362 234 F HN 0.883 nan 8.300 nan 0.000 0.498 235 H N 0.095 118.986 119.070 -0.298 0.000 2.974 235 H HA 0.790 5.347 4.556 0.002 0.000 0.366 235 H C -1.770 173.731 175.328 0.289 0.000 1.155 235 H CA -0.549 55.499 56.048 0.001 0.000 1.186 235 H CB 1.718 31.459 29.762 -0.035 0.000 1.799 235 H HN 0.847 nan 8.280 nan 0.000 0.541 236 A N 2.527 125.299 122.820 -0.079 0.000 2.587 236 A HA 0.732 5.053 4.320 0.002 0.000 0.293 236 A C -1.213 176.225 177.584 -0.244 0.000 1.087 236 A CA -0.119 51.942 52.037 0.040 0.000 0.692 236 A CB 1.455 20.557 19.000 0.171 0.000 1.291 236 A HN 1.029 nan 8.150 nan 0.000 0.407 237 S N -0.365 115.311 115.700 -0.041 0.000 2.579 237 S HA 0.880 5.351 4.470 0.002 0.000 0.272 237 S C -0.749 173.881 174.600 0.050 0.000 1.141 237 S CA -0.373 57.807 58.200 -0.033 0.000 0.843 237 S CB 1.615 64.826 63.200 0.019 0.000 1.122 237 S HN 1.826 nan 8.310 nan 0.000 0.468 238 S N 0.264 116.018 115.700 0.090 0.000 2.572 238 S HA 0.766 5.238 4.470 0.002 0.000 0.274 238 S C -1.382 173.382 174.600 0.274 0.000 1.150 238 S CA -0.428 57.880 58.200 0.179 0.000 0.944 238 S CB 1.515 64.831 63.200 0.194 0.000 1.071 238 S HN 0.820 nan 8.310 nan 0.000 0.479 239 S N 2.795 118.591 115.700 0.160 0.000 2.513 239 S HA 0.842 5.313 4.470 0.002 0.000 0.299 239 S C -1.502 173.024 174.600 -0.123 0.000 1.087 239 S CA -0.569 57.649 58.200 0.030 0.000 1.012 239 S CB 1.569 64.776 63.200 0.012 0.000 1.044 239 S HN 0.681 nan 8.310 nan 0.000 0.485 240 L N 2.047 123.071 121.223 -0.331 0.000 2.445 240 L HA 0.588 4.929 4.340 0.002 0.000 0.262 240 L C -0.602 176.062 176.870 -0.344 0.000 0.974 240 L CA -0.010 54.584 54.840 -0.409 0.000 0.822 240 L CB 2.197 43.794 42.059 -0.771 0.000 1.339 240 L HN 0.638 nan 8.230 nan 0.000 0.409 241 T N 3.739 118.148 114.554 -0.242 0.000 2.817 241 T HA 0.648 4.999 4.350 0.002 0.000 0.293 241 T C -0.225 174.333 174.700 -0.237 0.000 0.964 241 T CA -0.194 61.788 62.100 -0.196 0.000 1.085 241 T CB 0.967 69.766 68.868 -0.115 0.000 0.921 241 T HN 0.607 nan 8.240 nan 0.000 0.502 242 V N -1.571 118.199 119.914 -0.240 0.000 3.158 242 V HA 0.996 5.117 4.120 0.002 0.000 0.311 242 V C -0.004 176.028 176.094 -0.104 0.000 1.181 242 V CA -1.604 60.555 62.300 -0.236 0.000 1.054 242 V CB 0.935 32.461 31.823 -0.495 0.000 1.085 242 V HN 0.922 nan 8.190 nan 0.000 0.446 243 K N -0.058 120.324 120.400 -0.030 0.000 2.382 243 K HA 0.723 5.044 4.320 0.002 0.000 0.275 243 K C 0.518 177.123 176.600 0.008 0.000 1.009 243 K CA 0.265 56.556 56.287 0.006 0.000 0.970 243 K CB -0.378 32.149 32.500 0.045 0.000 0.934 243 K HN 2.153 nan 8.250 nan 0.000 0.479 244 S N 0.483 116.187 115.700 0.008 0.000 2.423 244 S HA 0.508 4.979 4.470 0.002 0.000 0.302 244 S C 1.425 176.047 174.600 0.037 0.000 1.143 244 S CA 0.503 58.712 58.200 0.016 0.000 1.080 244 S CB -0.678 62.527 63.200 0.009 0.000 1.081 244 S HN 2.053 nan 8.310 nan 0.000 0.522 245 G N 2.176 111.011 108.800 0.059 0.000 2.617 245 G HA2 -0.150 3.811 3.960 0.002 0.000 0.197 245 G HA3 -0.150 3.811 3.960 0.002 0.000 0.197 245 G C 0.098 175.066 174.900 0.113 0.000 1.017 245 G CA 0.060 45.207 45.100 0.077 0.000 0.713 245 G HN 0.717 nan 8.290 nan 0.000 0.481 246 D N 1.206 121.678 120.400 0.119 0.000 2.638 246 D HA 0.594 5.235 4.640 0.002 0.000 0.245 246 D C 1.114 177.567 176.300 0.255 0.000 1.176 246 D CA -0.110 53.995 54.000 0.175 0.000 0.996 246 D CB 0.467 41.365 40.800 0.164 0.000 1.012 246 D HN 0.435 nan 8.370 nan 0.000 0.515 247 E N -0.670 119.672 120.200 0.237 0.000 2.391 247 E HA 0.088 4.439 4.350 0.002 0.000 0.206 247 E C 0.917 177.629 176.600 0.186 0.000 0.851 247 E CA 0.192 56.700 56.400 0.180 0.000 1.059 247 E CB 0.140 29.847 29.700 0.011 0.000 1.065 247 E HN 0.343 nan 8.360 nan 0.000 0.512 248 H N -1.251 117.905 119.070 0.145 0.000 2.559 248 H HA 0.026 4.583 4.556 0.002 0.000 0.273 248 H C 1.688 177.073 175.328 0.095 0.000 1.000 248 H CA 1.519 57.632 56.048 0.108 0.000 1.195 248 H CB -0.170 29.633 29.762 0.067 0.000 1.368 248 H HN 0.482 nan 8.280 nan 0.000 0.592 249 H N -1.558 117.625 119.070 0.187 0.000 2.526 249 H HA 0.242 4.800 4.556 0.002 0.000 0.274 249 H C -0.354 174.919 175.328 -0.091 0.000 0.999 249 H CA -0.292 55.773 56.048 0.028 0.000 1.157 249 H CB -0.570 29.164 29.762 -0.047 0.000 1.407 249 H HN 0.218 nan 8.280 nan 0.000 0.568 250 Y N -0.502 119.831 120.300 0.055 0.000 2.387 250 Y HA 0.486 5.037 4.550 0.002 0.000 0.330 250 Y C 0.478 176.431 175.900 0.088 0.000 1.133 250 Y CA -0.816 57.329 58.100 0.076 0.000 1.152 250 Y CB 1.673 40.175 38.460 0.069 0.000 1.215 250 Y HN 0.556 nan 8.280 nan 0.000 0.466 251 C N 2.648 122.111 119.300 0.273 0.000 2.888 251 C HA 0.778 5.239 4.460 0.002 0.000 0.308 251 C C -0.919 174.151 174.990 0.133 0.000 1.213 251 C CA -1.045 58.068 59.018 0.158 0.000 1.461 251 C CB 0.583 28.365 27.740 0.070 0.000 1.934 251 C HN 1.048 nan 8.230 nan 0.000 0.474 252 c N 6.507 125.104 118.600 -0.004 0.000 2.382 252 c HA 0.809 5.380 4.570 0.002 0.000 0.327 252 c C -0.680 173.304 174.090 -0.177 0.000 1.250 252 c CA -0.476 55.718 56.329 -0.225 0.000 1.707 252 c CB 0.222 42.539 42.510 -0.322 0.000 2.272 252 c HN 0.806 nan 8.230 nan 0.000 0.506 253 I N 6.515 126.954 120.570 -0.218 0.000 2.406 253 I HA 0.452 4.623 4.170 0.002 0.000 0.290 253 I C 0.024 176.034 176.117 -0.178 0.000 0.999 253 I CA -0.354 60.856 61.300 -0.150 0.000 1.124 253 I CB 1.162 39.100 38.000 -0.102 0.000 1.289 253 I HN 0.454 nan 8.210 nan 0.000 0.441 254 V N 5.954 125.779 119.914 -0.149 0.000 2.555 254 V HA 0.778 4.899 4.120 0.002 0.000 0.302 254 V C -0.033 175.987 176.094 -0.123 0.000 1.038 254 V CA -0.138 62.065 62.300 -0.163 0.000 0.887 254 V CB 1.772 33.484 31.823 -0.185 0.000 0.991 254 V HN 0.944 nan 8.190 nan 0.000 0.434 255 Q N 3.751 123.474 119.800 -0.128 0.000 2.330 255 Q HA 0.714 5.055 4.340 0.002 0.000 0.269 255 Q C -1.313 174.641 176.000 -0.076 0.000 1.022 255 Q CA -0.582 55.164 55.803 -0.095 0.000 0.796 255 Q CB 1.630 30.311 28.738 -0.096 0.000 1.271 255 Q HN 1.191 nan 8.270 nan 0.000 0.450 256 H N 0.421 119.389 119.070 -0.170 0.000 3.046 256 H HA 0.675 5.232 4.556 0.002 0.000 0.361 256 H C 0.678 175.939 175.328 -0.112 0.000 1.235 256 H CA 0.369 56.309 56.048 -0.179 0.000 1.146 256 H CB 2.083 31.699 29.762 -0.243 0.000 1.859 256 H HN 0.698 nan 8.280 nan 0.000 0.548 257 A N 2.165 124.553 122.820 -0.720 0.000 2.121 257 A HA 0.050 4.371 4.320 0.002 0.000 0.218 257 A C 2.086 179.570 177.584 -0.167 0.000 1.154 257 A CA 1.321 53.123 52.037 -0.391 0.000 0.679 257 A CB -0.830 17.927 19.000 -0.405 0.000 0.795 257 A HN 0.785 nan 8.150 nan 0.000 0.458 258 G N -0.775 108.031 108.800 0.012 0.000 2.650 258 G HA2 0.273 4.234 3.960 0.002 0.000 0.214 258 G HA3 0.273 4.234 3.960 0.002 0.000 0.214 258 G C 0.532 175.493 174.900 0.102 0.000 1.136 258 G CA 0.103 45.298 45.100 0.159 0.000 0.789 258 G HN 0.413 nan 8.290 nan 0.000 0.536 259 L N -0.301 120.965 121.223 0.072 0.000 2.334 259 L HA 0.570 4.911 4.340 0.002 0.000 0.275 259 L C 1.506 178.378 176.870 0.002 0.000 1.036 259 L CA -0.758 54.102 54.840 0.033 0.000 0.807 259 L CB 1.966 44.040 42.059 0.024 0.000 1.231 259 L HN 0.006 nan 8.230 nan 0.000 0.438 260 A N 1.395 124.217 122.820 0.003 0.000 2.021 260 A HA 0.258 4.579 4.320 0.002 0.000 0.216 260 A C 0.923 178.498 177.584 -0.015 0.000 1.163 260 A CA 1.366 53.399 52.037 -0.007 0.000 0.676 260 A CB -0.177 18.823 19.000 -0.000 0.000 0.818 260 A HN 0.758 nan 8.150 nan 0.000 0.453 261 Q N -0.092 119.700 119.800 -0.013 0.000 2.359 261 Q HA 0.607 4.948 4.340 0.002 0.000 0.274 261 Q C -3.111 172.875 176.000 -0.024 0.000 1.074 261 Q CA -2.118 53.673 55.803 -0.020 0.000 0.810 261 Q CB 0.176 28.905 28.738 -0.015 0.000 1.342 261 Q HN 0.227 nan 8.270 nan 0.000 0.427 262 P HA 0.270 nan 4.420 nan 0.000 0.264 262 P C -0.958 176.320 177.300 -0.038 0.000 1.179 262 P CA -0.113 62.961 63.100 -0.043 0.000 0.763 262 P CB 0.450 32.120 31.700 -0.049 0.000 0.806 263 L N 2.109 123.304 121.223 -0.045 0.000 2.381 263 L HA 0.637 4.978 4.340 0.002 0.000 0.274 263 L C 0.126 176.970 176.870 -0.045 0.000 0.988 263 L CA -0.677 54.141 54.840 -0.036 0.000 0.824 263 L CB 1.316 43.358 42.059 -0.028 0.000 1.263 263 L HN 0.338 nan 8.230 nan 0.000 0.410 264 R N 3.673 124.154 120.500 -0.032 0.000 2.389 264 R HA 0.677 5.018 4.340 0.002 0.000 0.295 264 R C -0.963 175.324 176.300 -0.022 0.000 1.075 264 R CA -0.032 56.050 56.100 -0.030 0.000 1.005 264 R CB 0.151 30.442 30.300 -0.015 0.000 0.987 264 R HN 0.551 nan 8.270 nan 0.000 0.452 265 V N 3.380 123.279 119.914 -0.026 0.000 2.487 265 V HA 0.395 4.516 4.120 0.002 0.000 0.298 265 V C -0.348 175.754 176.094 0.013 0.000 1.028 265 V CA -1.128 61.166 62.300 -0.011 0.000 0.860 265 V CB 1.625 33.433 31.823 -0.026 0.000 0.991 265 V HN 0.938 nan 8.190 nan 0.000 0.427 266 E N 2.624 122.839 120.200 0.025 0.000 2.250 266 E HA 0.693 5.044 4.350 0.002 0.000 0.269 266 E C 0.287 176.910 176.600 0.038 0.000 1.018 266 E CA -0.363 56.060 56.400 0.039 0.000 0.873 266 E CB 1.995 31.719 29.700 0.039 0.000 1.134 266 E HN 0.620 nan 8.360 nan 0.000 0.403 267 L N 0.000 121.241 121.223 0.030 0.000 2.949 267 L HA 0.000 4.341 4.340 0.002 0.000 0.249 267 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 267 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502