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 2okr_1_D DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARX XXXXXXXXXX XRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPPLD DATA SEQUENCE Q 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.351 176.300 0.085 0.000 0.893 5 R CA 0.000 56.175 56.100 0.125 0.000 0.921 5 R CB 0.000 30.404 30.300 0.174 0.000 0.687 6 P HA 0.352 nan 4.420 nan 0.000 0.281 6 P C -0.848 176.428 177.300 -0.041 0.000 1.281 6 P CA -0.411 62.632 63.100 -0.095 0.000 0.811 6 P CB 0.840 32.361 31.700 -0.298 0.000 1.154 7 T N 0.847 115.352 114.554 -0.081 0.000 2.794 7 T HA 0.328 4.677 4.350 -0.001 0.000 0.296 7 T C -0.189 174.478 174.700 -0.055 0.000 0.949 7 T CA 0.292 62.401 62.100 0.016 0.000 1.101 7 T CB -0.358 68.513 68.868 0.004 0.000 0.905 7 T HN 0.145 nan 8.240 nan 0.000 0.516 8 F N 2.915 122.878 119.950 0.021 0.000 2.425 8 F HA 0.563 5.089 4.527 -0.001 0.000 0.331 8 F C -0.040 175.847 175.800 0.145 0.000 1.085 8 F CA -0.993 57.023 58.000 0.026 0.000 1.028 8 F CB 1.219 40.204 39.000 -0.024 0.000 1.177 8 F HN 0.566 nan 8.300 nan 0.000 0.487 9 Y N 0.198 120.595 120.300 0.161 0.000 2.477 9 Y HA 0.727 5.276 4.550 -0.001 0.000 0.347 9 Y C -1.028 174.971 175.900 0.164 0.000 0.981 9 Y CA -1.731 56.445 58.100 0.127 0.000 1.033 9 Y CB 1.138 39.640 38.460 0.070 0.000 1.245 9 Y HN 0.568 nan 8.280 nan 0.000 0.455 10 R N 3.209 123.814 120.500 0.173 0.000 2.460 10 R HA 0.493 4.832 4.340 -0.001 0.000 0.303 10 R C -1.257 175.130 176.300 0.146 0.000 0.968 10 R CA -0.699 55.465 56.100 0.107 0.000 0.889 10 R CB 1.414 31.787 30.300 0.121 0.000 1.123 10 R HN 1.006 nan 8.270 nan 0.000 0.455 11 Q N 2.294 122.178 119.800 0.139 0.000 2.386 11 Q HA 0.206 4.546 4.340 -0.001 0.000 0.274 11 Q C -1.826 174.299 176.000 0.208 0.000 1.011 11 Q CA -0.930 54.975 55.803 0.170 0.000 0.867 11 Q CB 1.983 30.829 28.738 0.180 0.000 1.409 11 Q HN 0.661 nan 8.270 nan 0.000 0.395 12 E N 4.087 124.391 120.200 0.174 0.000 2.166 12 E HA 0.605 4.954 4.350 -0.001 0.000 0.275 12 E C -1.554 175.144 176.600 0.163 0.000 0.941 12 E CA -0.678 55.837 56.400 0.192 0.000 0.784 12 E CB 1.170 30.950 29.700 0.134 0.000 1.115 12 E HN 0.629 nan 8.360 nan 0.000 0.399 13 L N 4.903 126.248 121.223 0.203 0.000 2.470 13 L HA 0.456 4.796 4.340 -0.001 0.000 0.268 13 L C 0.347 177.309 176.870 0.154 0.000 0.964 13 L CA -0.766 54.145 54.840 0.119 0.000 0.839 13 L CB 1.703 43.765 42.059 0.004 0.000 1.276 13 L HN 0.893 nan 8.230 nan 0.000 0.403 14 N N 0.014 118.774 118.700 0.099 0.000 1.232 14 N HA -0.284 4.455 4.740 -0.001 0.000 0.136 14 N C 0.073 175.642 175.510 0.099 0.000 0.858 14 N CA 1.504 54.611 53.050 0.094 0.000 0.928 14 N CB -0.319 38.232 38.487 0.107 0.000 1.138 14 N HN 0.620 nan 8.380 nan 0.000 0.571 15 K N 0.688 121.146 120.400 0.097 0.000 2.185 15 K HA 0.400 4.719 4.320 -0.001 0.000 0.271 15 K C 0.643 177.362 176.600 0.198 0.000 1.013 15 K CA 0.691 57.046 56.287 0.113 0.000 0.943 15 K CB 1.366 nan 32.500 nan 0.000 0.998 15 K HN 0.557 nan 8.250 nan 0.000 0.468 16 T N 0.186 114.834 114.554 0.155 0.000 3.400 16 T HA 0.287 4.636 4.350 -0.001 0.000 0.228 16 T C -0.141 174.680 174.700 0.201 0.000 0.992 16 T CA 0.037 62.229 62.100 0.155 0.000 1.222 16 T CB 0.355 69.232 68.868 0.016 0.000 1.236 16 T HN 0.442 nan 8.240 nan 0.000 0.357 17 I N 1.888 122.500 120.570 0.071 0.000 2.385 17 I HA 0.409 4.578 4.170 -0.001 0.000 0.294 17 I C -1.131 174.981 176.117 -0.009 0.000 0.988 17 I CA -0.691 60.674 61.300 0.108 0.000 1.265 17 I CB 1.004 39.032 38.000 0.047 0.000 1.388 17 I HN 0.525 nan 8.210 nan 0.000 0.480 18 W N 4.152 125.524 121.300 0.120 0.000 2.683 18 W HA 0.448 5.108 4.660 -0.001 0.000 0.329 18 W C 0.062 176.628 176.519 0.077 0.000 1.037 18 W CA -0.526 56.932 57.345 0.188 0.000 1.232 18 W CB 1.211 30.742 29.460 0.118 0.000 1.390 18 W HN 0.412 nan 8.180 nan 0.000 0.465 19 E N 3.297 123.640 120.200 0.239 0.000 2.207 19 E HA 0.498 4.847 4.350 -0.001 0.000 0.250 19 E C -1.105 175.554 176.600 0.098 0.000 0.890 19 E CA -0.514 55.964 56.400 0.129 0.000 0.749 19 E CB 1.081 30.856 29.700 0.125 0.000 1.193 19 E HN 0.365 nan 8.360 nan 0.000 0.423 20 V N 1.259 121.154 119.914 -0.032 0.000 3.102 20 V HA 0.749 4.869 4.120 -0.001 0.000 0.312 20 V C -2.802 172.982 176.094 -0.516 0.000 1.135 20 V CA -2.854 59.278 62.300 -0.279 0.000 1.022 20 V CB 1.723 33.508 31.823 -0.063 0.000 1.056 20 V HN 0.458 nan 8.190 nan 0.000 0.436 21 P HA 0.176 nan 4.420 nan 0.000 0.269 21 P C 0.614 177.762 177.300 -0.254 0.000 1.209 21 P CA 0.172 62.755 63.100 -0.861 0.000 0.776 21 P CB 0.354 31.504 31.700 -0.918 0.000 0.876 22 E N 4.171 124.300 120.200 -0.118 0.000 2.401 22 E HA -0.248 4.101 4.350 -0.001 0.000 0.199 22 E C 1.396 177.921 176.600 -0.124 0.000 1.023 22 E CA 0.637 57.044 56.400 0.011 0.000 0.859 22 E CB -0.443 29.196 29.700 -0.102 0.000 0.780 22 E HN 0.434 nan 8.360 nan 0.000 0.523 23 R N 0.449 120.746 120.500 -0.339 0.000 2.193 23 R HA -0.118 4.221 4.340 -0.001 0.000 0.229 23 R C -0.098 175.917 176.300 -0.475 0.000 1.110 23 R CA 0.758 56.575 56.100 -0.473 0.000 0.988 23 R CB -0.495 29.403 30.300 -0.670 0.000 0.871 23 R HN 0.132 nan 8.270 nan 0.000 0.458 24 Y N 2.054 122.356 120.300 0.004 0.000 2.367 24 Y HA 0.355 4.904 4.550 -0.001 0.000 0.342 24 Y C 0.125 176.130 175.900 0.176 0.000 0.979 24 Y CA -0.883 57.251 58.100 0.056 0.000 1.161 24 Y CB 0.989 39.480 38.460 0.051 0.000 1.155 24 Y HN -0.003 nan 8.280 nan 0.000 0.503 25 Q N 2.000 121.976 119.800 0.293 0.000 2.399 25 Q HA 0.348 4.688 4.340 -0.001 0.000 0.276 25 Q C -0.297 175.843 176.000 0.234 0.000 1.098 25 Q CA -0.899 55.059 55.803 0.258 0.000 0.827 25 Q CB 1.874 30.740 28.738 0.213 0.000 1.386 25 Q HN 0.710 nan 8.270 nan 0.000 0.443 26 N N 0.441 119.242 118.700 0.167 0.000 2.727 26 N HA -0.193 4.547 4.740 -0.001 0.000 0.251 26 N C -0.906 174.648 175.510 0.074 0.000 1.040 26 N CA 0.329 53.443 53.050 0.106 0.000 0.712 26 N CB -1.388 37.151 38.487 0.086 0.000 0.912 26 N HN 0.386 nan 8.380 nan 0.000 0.545 27 L N 0.333 121.585 121.223 0.049 0.000 2.513 27 L HA 0.124 4.463 4.340 -0.001 0.000 0.272 27 L C 0.955 177.755 176.870 -0.118 0.000 1.187 27 L CA 0.844 55.638 54.840 -0.077 0.000 0.895 27 L CB 0.873 42.807 42.059 -0.208 0.000 1.147 27 L HN 0.242 nan 8.230 nan 0.000 0.483 28 S N 5.505 121.131 115.700 -0.123 0.000 2.640 28 S HA 0.543 5.012 4.470 -0.001 0.000 0.320 28 S C -2.533 171.986 174.600 -0.135 0.000 1.097 28 S CA -1.545 56.594 58.200 -0.101 0.000 1.092 28 S CB 0.907 64.081 63.200 -0.043 0.000 0.988 28 S HN 0.280 nan 8.310 nan 0.000 0.470 29 P HA 0.020 nan 4.420 nan 0.000 0.260 29 P C 0.068 177.335 177.300 -0.054 0.000 1.185 29 P CA 0.254 63.285 63.100 -0.115 0.000 0.763 29 P CB 0.813 32.475 31.700 -0.062 0.000 0.776 30 V N 2.693 122.584 119.914 -0.039 0.000 3.252 30 V HA 0.489 4.609 4.120 -0.001 0.000 0.320 30 V C 0.465 176.563 176.094 0.006 0.000 1.459 30 V CA 0.760 63.051 62.300 -0.014 0.000 1.095 30 V CB 0.243 32.056 31.823 -0.018 0.000 0.997 30 V HN 0.866 nan 8.190 nan 0.000 0.469 31 G N -0.278 108.536 108.800 0.024 0.000 2.328 31 G HA2 0.473 4.433 3.960 -0.001 0.000 0.299 31 G HA3 0.473 4.433 3.960 -0.001 0.000 0.299 31 G C -0.969 173.965 174.900 0.057 0.000 1.435 31 G CA 0.297 45.417 45.100 0.033 0.000 0.865 31 G HN 0.878 nan 8.290 nan 0.000 0.601 32 S N -1.176 114.549 115.700 0.041 0.000 2.615 32 S HA 0.985 5.455 4.470 -0.001 0.000 0.268 32 S C 0.112 174.720 174.600 0.015 0.000 1.146 32 S CA 0.703 58.927 58.200 0.040 0.000 0.818 32 S CB 1.270 64.499 63.200 0.049 0.000 1.111 32 S HN 2.691 nan 8.310 nan 0.000 0.465 33 G N 0.623 109.424 108.800 0.002 0.000 2.704 33 G HA2 0.671 4.631 3.960 -0.001 0.000 0.118 33 G HA3 0.671 4.631 3.960 -0.001 0.000 0.118 33 G C 0.112 175.002 174.900 -0.017 0.000 1.197 33 G CA 0.199 45.294 45.100 -0.008 0.000 1.152 33 G HN 1.682 nan 8.290 nan 0.000 0.571 34 A N -1.943 120.866 122.820 -0.019 0.000 2.498 34 A HA 0.576 4.895 4.320 -0.001 0.000 0.238 34 A C 1.748 179.321 177.584 -0.019 0.000 1.225 34 A CA 1.436 53.463 52.037 -0.017 0.000 0.978 34 A CB -0.394 18.608 19.000 0.002 0.000 1.142 34 A HN 1.756 nan 8.150 nan 0.000 0.552 35 Y N -0.248 120.032 120.300 -0.033 0.000 2.517 35 Y HA 0.434 4.983 4.550 -0.001 0.000 0.281 35 Y C 1.202 177.052 175.900 -0.084 0.000 1.125 35 Y CA 0.400 58.470 58.100 -0.050 0.000 1.283 35 Y CB -0.235 nan 38.460 nan 0.000 1.042 35 Y HN 1.295 nan 8.280 nan 0.000 0.547 36 G N -0.693 108.060 108.800 -0.079 0.000 2.326 36 G HA2 0.372 4.331 3.960 -0.001 0.000 0.478 36 G HA3 0.372 4.331 3.960 -0.001 0.000 0.478 36 G C -0.721 174.154 174.900 -0.041 0.000 1.551 36 G CA -0.531 44.503 45.100 -0.109 0.000 0.946 36 G HN 0.836 nan 8.290 nan 0.000 0.671 37 S N -0.878 114.814 115.700 -0.014 0.000 2.585 37 S HA 0.675 5.144 4.470 -0.001 0.000 0.273 37 S C 0.369 175.123 174.600 0.257 0.000 1.339 37 S CA -0.569 57.712 58.200 0.136 0.000 1.028 37 S CB 1.868 65.224 63.200 0.259 0.000 0.906 37 S HN 1.224 nan 8.310 nan 0.000 0.528 38 V N 1.024 121.081 119.914 0.238 0.000 2.656 38 V HA 0.472 4.592 4.120 -0.001 0.000 0.307 38 V C -0.353 175.788 176.094 0.078 0.000 1.051 38 V CA -0.709 61.713 62.300 0.203 0.000 0.893 38 V CB 1.579 33.456 31.823 0.089 0.000 0.999 38 V HN 1.074 nan 8.190 nan 0.000 0.426 39 C N 2.923 122.196 119.300 -0.045 0.000 2.634 39 C HA 0.883 5.342 4.460 -0.001 0.000 0.313 39 C C 0.622 175.546 174.990 -0.111 0.000 1.198 39 C CA -0.748 58.135 59.018 -0.226 0.000 1.605 39 C CB 1.432 28.795 27.740 -0.629 0.000 2.196 39 C HN 1.038 nan 8.230 nan 0.000 0.486 40 A N 1.839 124.611 122.820 -0.080 0.000 2.304 40 A HA 0.910 5.229 4.320 -0.001 0.000 0.301 40 A C -0.100 177.478 177.584 -0.009 0.000 1.132 40 A CA 0.095 52.120 52.037 -0.020 0.000 0.819 40 A CB 0.567 19.567 19.000 0.002 0.000 1.094 40 A HN 1.580 nan 8.150 nan 0.000 0.492 41 A N 0.641 123.491 122.820 0.049 0.000 2.602 41 A HA 0.691 5.010 4.320 -0.001 0.000 0.290 41 A C -1.381 176.324 177.584 0.202 0.000 1.114 41 A CA -0.484 51.621 52.037 0.113 0.000 0.683 41 A CB 0.728 19.791 19.000 0.105 0.000 1.281 41 A HN 1.498 nan 8.150 nan 0.000 0.416 42 F N 1.328 121.344 119.950 0.111 0.000 2.415 42 F HA 0.578 5.104 4.527 -0.001 0.000 0.348 42 F C -0.384 175.513 175.800 0.163 0.000 1.119 42 F CA -0.880 57.184 58.000 0.107 0.000 1.069 42 F CB 1.310 40.349 39.000 0.064 0.000 1.124 42 F HN 0.517 nan 8.300 nan 0.000 0.472 43 D N 3.989 123.988 120.400 -0.668 0.000 2.443 43 D HA 0.121 4.760 4.640 -0.001 0.000 0.221 43 D C 1.153 176.900 176.300 -0.920 0.000 1.097 43 D CA -0.043 53.685 54.000 -0.453 0.000 0.865 43 D CB 1.161 41.935 40.800 -0.042 0.000 1.034 43 D HN 0.673 nan 8.370 nan 0.000 0.511 44 T N 1.514 115.663 114.554 -0.674 0.000 2.897 44 T HA -0.176 4.174 4.350 -0.001 0.000 0.271 44 T C 1.450 176.004 174.700 -0.243 0.000 1.084 44 T CA 0.789 62.676 62.100 -0.356 0.000 1.123 44 T CB -0.021 68.822 68.868 -0.041 0.000 0.865 44 T HN 0.208 nan 8.240 nan 0.000 0.496 45 K N 1.398 121.637 120.400 -0.269 0.000 2.062 45 K HA -0.001 4.319 4.320 -0.001 0.000 0.205 45 K C 2.632 179.151 176.600 -0.136 0.000 1.051 45 K CA 1.826 58.008 56.287 -0.175 0.000 0.941 45 K CB -0.779 31.616 32.500 -0.174 0.000 0.719 45 K HN 0.740 nan 8.250 nan 0.000 0.440 46 T N -3.606 110.848 114.554 -0.166 0.000 3.014 46 T HA 0.246 4.595 4.350 -0.001 0.000 0.250 46 T C 1.298 175.926 174.700 -0.119 0.000 1.060 46 T CA 0.614 62.640 62.100 -0.123 0.000 1.040 46 T CB 0.479 69.280 68.868 -0.110 0.000 0.971 46 T HN 0.299 nan 8.240 nan 0.000 0.497 47 G N 1.371 110.051 108.800 -0.200 0.000 2.136 47 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.242 47 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.242 47 G C -0.171 174.738 174.900 0.015 0.000 0.989 47 G CA 0.224 45.305 45.100 -0.031 0.000 0.682 47 G HN 0.629 nan 8.290 nan 0.000 0.522 48 L N -0.538 120.577 121.223 -0.180 0.000 2.334 48 L HA 0.650 4.990 4.340 -0.001 0.000 0.272 48 L C 0.958 177.856 176.870 0.046 0.000 1.020 48 L CA -1.308 53.517 54.840 -0.025 0.000 0.812 48 L CB 1.505 43.491 42.059 -0.123 0.000 1.264 48 L HN 0.238 nan 8.230 nan 0.000 0.439 49 R N 1.672 122.299 120.500 0.212 0.000 2.340 49 R HA 0.536 4.876 4.340 -0.001 0.000 0.300 49 R C -0.974 175.441 176.300 0.192 0.000 1.069 49 R CA -0.382 55.848 56.100 0.216 0.000 0.984 49 R CB 0.947 31.364 30.300 0.195 0.000 1.003 49 R HN 0.498 nan 8.270 nan 0.000 0.459 50 V N 0.593 120.585 119.914 0.129 0.000 3.102 50 V HA 0.904 5.023 4.120 -0.001 0.000 0.312 50 V C -0.828 175.294 176.094 0.046 0.000 1.135 50 V CA -0.996 61.363 62.300 0.098 0.000 1.022 50 V CB 1.872 33.733 31.823 0.063 0.000 1.056 50 V HN 0.895 nan 8.190 nan 0.000 0.436 51 A N 1.876 124.714 122.820 0.029 0.000 2.287 51 A HA 0.804 5.124 4.320 -0.001 0.000 0.317 51 A C -0.595 176.990 177.584 0.002 0.000 1.220 51 A CA -0.603 51.443 52.037 0.015 0.000 0.835 51 A CB 1.092 20.104 19.000 0.020 0.000 1.180 51 A HN 1.296 nan 8.150 nan 0.000 0.500 52 V N 3.322 123.247 119.914 0.020 0.000 2.347 52 V HA 0.364 4.483 4.120 -0.001 0.000 0.280 52 V C 0.140 176.382 176.094 0.248 0.000 1.021 52 V CA -0.512 61.844 62.300 0.094 0.000 0.847 52 V CB 1.059 32.969 31.823 0.144 0.000 0.990 52 V HN 0.913 nan 8.190 nan 0.000 0.444 53 K N 5.161 125.647 120.400 0.144 0.000 2.265 53 K HA 0.463 4.783 4.320 -0.001 0.000 0.267 53 K C -0.451 176.117 176.600 -0.052 0.000 0.994 53 K CA -0.436 55.907 56.287 0.092 0.000 0.860 53 K CB 1.141 33.638 32.500 -0.005 0.000 1.099 53 K HN 0.582 nan 8.250 nan 0.000 0.448 54 K N 6.152 126.438 120.400 -0.191 0.000 2.240 54 K HA 0.280 4.599 4.320 -0.001 0.000 0.271 54 K C -1.060 175.221 176.600 -0.532 0.000 1.018 54 K CA -0.630 55.226 56.287 -0.717 0.000 0.874 54 K CB 0.605 32.339 32.500 -1.278 0.000 1.098 54 K HN 0.667 nan 8.250 nan 0.000 0.458 55 L N 3.796 124.697 121.223 -0.536 0.000 2.262 55 L HA 0.246 4.585 4.340 -0.001 0.000 0.288 55 L C 0.762 177.357 176.870 -0.460 0.000 1.035 55 L CA -0.467 54.132 54.840 -0.401 0.000 0.820 55 L CB 1.650 43.510 42.059 -0.333 0.000 1.204 55 L HN 0.698 nan 8.230 nan 0.000 0.424 56 S N 1.581 117.047 115.700 -0.390 0.000 2.492 56 S HA 0.037 4.507 4.470 -0.001 0.000 0.218 56 S C 1.587 175.993 174.600 -0.322 0.000 1.016 56 S CA 0.064 58.048 58.200 -0.360 0.000 0.916 56 S CB 0.128 63.145 63.200 -0.305 0.000 0.791 56 S HN 0.658 nan 8.310 nan 0.000 0.513 57 R N 1.067 121.376 120.500 -0.319 0.000 2.388 57 R HA 0.197 4.537 4.340 -0.001 0.000 0.247 57 R C -2.066 173.975 176.300 -0.431 0.000 0.931 57 R CA -0.495 55.405 56.100 -0.334 0.000 1.082 57 R CB -1.720 28.410 30.300 -0.283 0.000 1.135 57 R HN 0.232 nan 8.270 nan 0.000 0.525 58 P HA -0.197 nan 4.420 nan 0.000 0.219 58 P C 0.034 176.775 177.300 -0.931 0.000 1.161 58 P CA 1.536 64.041 63.100 -0.991 0.000 0.909 58 P CB -0.132 30.564 31.700 -1.674 0.000 0.793 59 F N -0.827 119.057 119.950 -0.111 0.000 2.627 59 F HA 0.327 4.854 4.527 -0.001 0.000 0.329 59 F C 1.710 177.461 175.800 -0.081 0.000 1.378 59 F CA -0.658 57.311 58.000 -0.052 0.000 1.134 59 F CB -0.705 38.270 39.000 -0.042 0.000 1.229 59 F HN -0.026 nan 8.300 nan 0.000 0.537 60 Q N -0.024 119.727 119.800 -0.081 0.000 2.398 60 Q HA 0.172 4.511 4.340 -0.001 0.000 0.204 60 Q C 0.348 176.328 176.000 -0.033 0.000 0.932 60 Q CA 0.691 56.409 55.803 -0.141 0.000 0.916 60 Q CB 0.435 28.952 28.738 -0.368 0.000 1.024 60 Q HN 0.408 nan 8.270 nan 0.000 0.504 61 S N -1.448 114.301 115.700 0.081 0.000 2.643 61 S HA 0.361 4.830 4.470 -0.001 0.000 0.270 61 S C 0.575 175.281 174.600 0.176 0.000 1.166 61 S CA -0.888 57.400 58.200 0.146 0.000 0.815 61 S CB 0.504 63.824 63.200 0.200 0.000 1.139 61 S HN 0.045 nan 8.310 nan 0.000 0.472 62 I N 1.197 121.857 120.570 0.149 0.000 2.163 62 I HA -0.131 4.038 4.170 -0.001 0.000 0.243 62 I C 2.199 178.337 176.117 0.036 0.000 1.085 62 I CA 1.284 62.678 61.300 0.156 0.000 1.347 62 I CB -1.268 36.837 38.000 0.175 0.000 1.044 62 I HN 0.620 nan 8.210 nan 0.000 0.408 63 I N 0.314 120.896 120.570 0.022 0.000 2.208 63 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 63 I C 2.658 178.695 176.117 -0.133 0.000 1.097 63 I CA 1.629 62.882 61.300 -0.078 0.000 1.363 63 I CB -1.507 36.436 38.000 -0.095 0.000 1.051 63 I HN 0.342 nan 8.210 nan 0.000 0.413 64 H N 0.820 119.853 119.070 -0.062 0.000 2.299 64 H HA -0.023 4.533 4.556 -0.001 0.000 0.302 64 H C 2.307 177.581 175.328 -0.090 0.000 1.078 64 H CA 1.664 57.658 56.048 -0.090 0.000 1.323 64 H CB 0.003 29.705 29.762 -0.100 0.000 1.381 64 H HN 0.292 nan 8.280 nan 0.000 0.498 65 A N 1.396 124.301 122.820 0.142 0.000 1.908 65 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 65 A C 2.376 179.959 177.584 -0.002 0.000 1.181 65 A CA 2.008 54.200 52.037 0.258 0.000 0.627 65 A CB -0.484 18.790 19.000 0.456 0.000 0.818 65 A HN 0.340 nan 8.150 nan 0.000 0.445 66 K N -0.579 119.587 120.400 -0.391 0.000 2.097 66 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 66 K C 2.347 178.757 176.600 -0.315 0.000 1.050 66 K CA 1.287 57.069 56.287 -0.840 0.000 0.938 66 K CB -0.190 31.695 32.500 -1.024 0.000 0.718 66 K HN 0.465 nan 8.250 nan 0.000 0.442 67 R N 0.093 120.479 120.500 -0.190 0.000 2.092 67 R HA -0.093 4.246 4.340 -0.001 0.000 0.231 67 R C 1.656 177.912 176.300 -0.073 0.000 1.119 67 R CA 1.855 57.887 56.100 -0.113 0.000 0.970 67 R CB -0.263 29.951 30.300 -0.143 0.000 0.864 67 R HN 0.156 nan 8.270 nan 0.000 0.440 68 T N 0.218 114.743 114.554 -0.049 0.000 2.737 68 T HA -0.187 4.163 4.350 -0.001 0.000 0.265 68 T C 1.353 176.079 174.700 0.043 0.000 1.038 68 T CA 1.526 63.613 62.100 -0.022 0.000 1.144 68 T CB -0.486 68.361 68.868 -0.035 0.000 0.866 68 T HN 0.381 nan 8.240 nan 0.000 0.434 69 Y N 2.309 122.594 120.300 -0.024 0.000 2.128 69 Y HA -0.150 4.399 4.550 -0.001 0.000 0.284 69 Y C 2.680 178.470 175.900 -0.183 0.000 1.154 69 Y CA 1.644 59.712 58.100 -0.053 0.000 1.149 69 Y CB -0.259 38.187 38.460 -0.023 0.000 0.976 69 Y HN -0.006 nan 8.280 nan 0.000 0.505 70 R N 0.549 120.938 120.500 -0.184 0.000 2.073 70 R HA -0.231 4.109 4.340 -0.001 0.000 0.234 70 R C 2.361 178.588 176.300 -0.120 0.000 1.134 70 R CA 2.013 58.042 56.100 -0.119 0.000 0.952 70 R CB -0.537 29.852 30.300 0.149 0.000 0.850 70 R HN 0.583 nan 8.270 nan 0.000 0.433 71 E N 0.117 120.254 120.200 -0.104 0.000 2.110 71 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 71 E C 1.938 178.453 176.600 -0.143 0.000 0.988 71 E CA 1.032 57.367 56.400 -0.108 0.000 0.804 71 E CB -0.028 29.618 29.700 -0.089 0.000 0.745 71 E HN 0.320 nan 8.360 nan 0.000 0.458 72 L N 1.067 122.191 121.223 -0.164 0.000 2.109 72 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 72 L C 2.228 178.988 176.870 -0.182 0.000 1.086 72 L CA 1.436 56.180 54.840 -0.159 0.000 0.760 72 L CB -0.331 41.660 42.059 -0.113 0.000 0.910 72 L HN 0.003 nan 8.230 nan 0.000 0.437 73 R N -0.714 119.601 120.500 -0.308 0.000 2.073 73 R HA -0.094 4.246 4.340 -0.001 0.000 0.234 73 R C 2.130 178.432 176.300 0.004 0.000 1.134 73 R CA 1.136 57.110 56.100 -0.210 0.000 0.952 73 R CB -1.177 28.842 30.300 -0.469 0.000 0.850 73 R HN 0.292 nan 8.270 nan 0.000 0.433 74 L N 0.716 121.883 121.223 -0.092 0.000 1.976 74 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 74 L C 2.260 178.972 176.870 -0.263 0.000 1.071 74 L CA 1.510 56.185 54.840 -0.275 0.000 0.746 74 L CB -1.068 40.809 42.059 -0.304 0.000 0.890 74 L HN 0.082 nan 8.230 nan 0.000 0.432 75 L N -0.460 120.639 121.223 -0.207 0.000 2.079 75 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 75 L C 2.449 179.298 176.870 -0.035 0.000 1.081 75 L CA 1.601 56.351 54.840 -0.149 0.000 0.752 75 L CB -1.034 40.953 42.059 -0.120 0.000 0.896 75 L HN 0.316 nan 8.230 nan 0.000 0.433 76 K N -1.829 118.583 120.400 0.019 0.000 2.211 76 K HA -0.160 4.159 4.320 -0.001 0.000 0.203 76 K C 2.006 178.692 176.600 0.142 0.000 1.050 76 K CA 0.650 57.017 56.287 0.133 0.000 0.945 76 K CB -0.132 32.460 32.500 0.153 0.000 0.732 76 K HN 0.407 nan 8.250 nan 0.000 0.451 77 H N -0.130 118.948 119.070 0.012 0.000 2.512 77 H HA 0.083 4.639 4.556 -0.001 0.000 0.279 77 H C 0.044 175.411 175.328 0.066 0.000 0.999 77 H CA 0.306 56.374 56.048 0.032 0.000 1.283 77 H CB 0.427 30.159 29.762 -0.051 0.000 1.421 77 H HN -0.008 nan 8.280 nan 0.000 0.554 78 M N 2.311 121.943 119.600 0.053 0.000 2.341 78 M HA 0.104 4.583 4.480 -0.001 0.000 0.336 78 M C -0.394 175.932 176.300 0.044 0.000 1.489 78 M CA 0.628 55.983 55.300 0.093 0.000 1.278 78 M CB -0.007 32.589 32.600 -0.006 0.000 1.657 78 M HN 0.004 nan 8.290 nan 0.000 0.455 79 K N 3.149 123.579 120.400 0.051 0.000 2.592 79 K HA 0.431 4.751 4.320 -0.001 0.000 0.212 79 K C -1.066 175.385 176.600 -0.249 0.000 1.013 79 K CA -0.380 55.876 56.287 -0.052 0.000 1.034 79 K CB 1.253 33.751 32.500 -0.003 0.000 1.292 79 K HN 0.648 nan 8.250 nan 0.000 0.521 80 H N -0.330 118.480 119.070 -0.433 0.000 3.085 80 H HA 0.046 4.601 4.556 -0.001 0.000 0.356 80 H C 0.514 175.675 175.328 -0.279 0.000 1.178 80 H CA -0.441 55.275 56.048 -0.554 0.000 1.214 80 H CB 1.877 30.895 29.762 -1.241 0.000 1.881 80 H HN 0.450 nan 8.280 nan 0.000 0.538 81 E N 2.431 122.326 120.200 -0.507 0.000 2.147 81 E HA -0.234 4.115 4.350 -0.001 0.000 0.199 81 E C 0.162 176.748 176.600 -0.023 0.000 1.005 81 E CA 1.990 58.254 56.400 -0.226 0.000 0.810 81 E CB 0.089 29.624 29.700 -0.275 0.000 0.736 81 E HN 0.705 nan 8.360 nan 0.000 0.460 82 N N -0.828 117.998 118.700 0.211 0.000 2.251 82 N HA 0.100 4.839 4.740 -0.001 0.000 0.217 82 N C -1.448 174.101 175.510 0.065 0.000 1.124 82 N CA -0.324 52.792 53.050 0.111 0.000 0.843 82 N CB 1.549 40.065 38.487 0.048 0.000 1.024 82 N HN -0.125 nan 8.380 nan 0.000 0.501 83 V N 1.786 121.757 119.914 0.094 0.000 2.588 83 V HA 0.352 4.472 4.120 -0.001 0.000 0.304 83 V C 0.143 176.297 176.094 0.099 0.000 1.042 83 V CA -1.392 60.968 62.300 0.100 0.000 0.877 83 V CB 1.576 33.476 31.823 0.128 0.000 0.996 83 V HN 0.130 nan 8.190 nan 0.000 0.425 84 I N 1.995 122.648 120.570 0.138 0.000 2.742 84 I HA 0.549 4.719 4.170 -0.001 0.000 0.287 84 I C 0.764 176.931 176.117 0.084 0.000 1.186 84 I CA 0.775 62.142 61.300 0.112 0.000 1.417 84 I CB -0.169 37.906 38.000 0.126 0.000 1.377 84 I HN 0.659 nan 8.210 nan 0.000 0.556 85 G N 6.167 115.008 108.800 0.068 0.000 2.601 85 G HA2 0.570 4.529 3.960 -0.001 0.000 0.317 85 G HA3 0.570 4.529 3.960 -0.001 0.000 0.317 85 G C -0.904 174.037 174.900 0.068 0.000 1.246 85 G CA -1.150 43.982 45.100 0.054 0.000 1.012 85 G HN 0.669 nan 8.290 nan 0.000 0.494 86 L N 0.972 122.247 121.223 0.088 0.000 2.281 86 L HA 0.298 4.638 4.340 -0.001 0.000 0.285 86 L C 0.955 177.937 176.870 0.187 0.000 1.074 86 L CA -0.453 54.437 54.840 0.082 0.000 0.817 86 L CB 1.226 43.319 42.059 0.056 0.000 1.168 86 L HN 0.498 nan 8.230 nan 0.000 0.434 87 L N 2.932 124.240 121.223 0.142 0.000 2.249 87 L HA 0.129 4.469 4.340 -0.001 0.000 0.207 87 L C 0.039 177.097 176.870 0.314 0.000 1.090 87 L CA 0.622 55.587 54.840 0.209 0.000 0.802 87 L CB 0.108 42.257 42.059 0.150 0.000 0.947 87 L HN 0.647 nan 8.230 nan 0.000 0.453 88 D N -2.195 118.271 120.400 0.110 0.000 2.683 88 D HA 0.352 4.992 4.640 -0.001 0.000 0.246 88 D C -1.711 174.411 176.300 -0.296 0.000 1.238 88 D CA -0.236 53.781 54.000 0.029 0.000 0.759 88 D CB 2.176 43.183 40.800 0.345 0.000 1.349 88 D HN -0.283 nan 8.370 nan 0.000 0.426 89 V N 2.719 122.397 119.914 -0.393 0.000 2.777 89 V HA 0.895 5.015 4.120 -0.001 0.000 0.306 89 V C -1.719 174.388 176.094 0.022 0.000 1.112 89 V CA -0.465 61.651 62.300 -0.306 0.000 0.917 89 V CB 1.205 32.745 31.823 -0.472 0.000 1.018 89 V HN 0.592 nan 8.190 nan 0.000 0.426 90 F N 2.669 122.680 119.950 0.101 0.000 2.686 90 F HA 0.909 5.435 4.527 -0.001 0.000 0.311 90 F C -0.843 175.155 175.800 0.330 0.000 1.128 90 F CA -0.562 57.561 58.000 0.206 0.000 0.946 90 F CB 1.731 40.875 39.000 0.240 0.000 1.336 90 F HN 0.573 nan 8.300 nan 0.000 0.457 91 T N 1.303 116.239 114.554 0.638 0.000 2.912 91 T HA 0.526 4.876 4.350 -0.001 0.000 0.299 91 T C -2.411 172.509 174.700 0.366 0.000 1.052 91 T CA -1.832 60.613 62.100 0.575 0.000 0.996 91 T CB 2.015 71.228 68.868 0.576 0.000 1.070 91 T HN 0.548 nan 8.240 nan 0.000 0.465 92 P HA 0.205 nan 4.420 nan 0.000 0.229 92 P C 0.364 177.531 177.300 -0.221 0.000 1.160 92 P CA 0.047 62.834 63.100 -0.521 0.000 0.777 92 P CB -0.198 31.299 31.700 -0.340 0.000 0.814 93 A N 1.056 123.919 122.820 0.072 0.000 2.540 93 A HA 0.027 4.346 4.320 -0.001 0.000 0.239 93 A C 1.407 179.060 177.584 0.115 0.000 1.061 93 A CA 0.136 52.253 52.037 0.132 0.000 0.758 93 A CB 0.008 19.197 19.000 0.314 0.000 0.991 93 A HN -0.016 nan 8.150 nan 0.000 0.502 94 R N 0.401 120.944 120.500 0.072 0.000 2.280 94 R HA 0.078 4.417 4.340 -0.001 0.000 0.195 94 R C 0.246 176.613 176.300 0.111 0.000 0.935 94 R CA 1.068 57.215 56.100 0.078 0.000 1.033 94 R CB -0.013 30.310 30.300 0.039 0.000 0.964 94 R HN 0.934 nan 8.270 nan 0.000 0.489 95 S N -1.695 114.055 115.700 0.083 0.000 2.588 95 S HA 0.120 4.589 4.470 -0.001 0.000 0.269 95 S C 0.406 174.856 174.600 -0.250 0.000 1.157 95 S CA -0.859 57.342 58.200 0.001 0.000 0.824 95 S CB 1.042 64.233 63.200 -0.015 0.000 1.126 95 S HN -0.034 nan 8.310 nan 0.000 0.464 96 L N 1.626 122.522 121.223 -0.544 0.000 2.042 96 L HA 0.019 4.359 4.340 -0.001 0.000 0.210 96 L C 2.222 178.930 176.870 -0.271 0.000 1.076 96 L CA 2.351 56.735 54.840 -0.761 0.000 0.749 96 L CB -1.254 40.467 42.059 -0.563 0.000 0.893 96 L HN 0.888 nan 8.230 nan 0.000 0.432 97 E N 0.344 120.448 120.200 -0.160 0.000 2.049 97 E HA -0.274 4.076 4.350 -0.001 0.000 0.198 97 E C 1.976 178.548 176.600 -0.047 0.000 1.007 97 E CA 1.926 58.276 56.400 -0.084 0.000 0.809 97 E CB -0.496 29.169 29.700 -0.058 0.000 0.749 97 E HN 0.814 nan 8.360 nan 0.000 0.450 98 E N 0.253 120.440 120.200 -0.022 0.000 2.489 98 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 98 E C -0.067 176.582 176.600 0.081 0.000 1.057 98 E CA -0.358 56.052 56.400 0.016 0.000 0.866 98 E CB -0.243 29.469 29.700 0.019 0.000 0.916 98 E HN 0.160 nan 8.360 nan 0.000 0.500 99 F N 2.584 122.472 119.950 -0.104 0.000 2.571 99 F HA 0.077 4.603 4.527 -0.001 0.000 0.384 99 F C 0.734 176.571 175.800 0.062 0.000 1.058 99 F CA 0.021 58.004 58.000 -0.028 0.000 1.200 99 F CB 0.687 39.582 39.000 -0.174 0.000 1.077 99 F HN -0.080 nan 8.300 nan 0.000 0.558 100 N N 2.569 121.129 118.700 -0.234 0.000 2.268 100 N HA -0.012 4.727 4.740 -0.001 0.000 0.256 100 N C -0.975 174.332 175.510 -0.338 0.000 1.090 100 N CA 0.134 53.015 53.050 -0.281 0.000 0.806 100 N CB 0.436 38.853 38.487 -0.118 0.000 1.644 100 N HN 0.498 nan 8.380 nan 0.000 0.544 101 D N 0.951 121.255 120.400 -0.160 0.000 2.175 101 D HA 0.260 4.899 4.640 -0.001 0.000 0.248 101 D C -0.669 175.645 176.300 0.024 0.000 1.047 101 D CA -0.137 53.767 54.000 -0.161 0.000 0.883 101 D CB 2.991 43.731 40.800 -0.101 0.000 1.180 101 D HN -0.121 nan 8.370 nan 0.000 0.438 102 V N 3.219 123.038 119.914 -0.159 0.000 2.588 102 V HA 0.457 4.576 4.120 -0.001 0.000 0.304 102 V C -1.808 174.107 176.094 -0.298 0.000 1.042 102 V CA -0.511 61.786 62.300 -0.006 0.000 0.877 102 V CB 1.146 33.004 31.823 0.058 0.000 0.996 102 V HN 0.388 nan 8.190 nan 0.000 0.425 103 Y N 5.945 125.991 120.300 -0.423 0.000 2.364 103 Y HA 0.687 5.236 4.550 -0.001 0.000 0.340 103 Y C -0.063 175.494 175.900 -0.572 0.000 0.975 103 Y CA -0.748 56.976 58.100 -0.626 0.000 1.089 103 Y CB 2.040 39.746 38.460 -1.255 0.000 1.192 103 Y HN 0.486 nan 8.280 nan 0.000 0.454 104 L N 4.254 125.349 121.223 -0.212 0.000 2.341 104 L HA 0.721 5.061 4.340 -0.001 0.000 0.278 104 L C -1.017 175.781 176.870 -0.119 0.000 1.005 104 L CA -1.097 53.635 54.840 -0.180 0.000 0.818 104 L CB 1.634 43.609 42.059 -0.139 0.000 1.259 104 L HN 0.313 nan 8.230 nan 0.000 0.418 105 V N 1.497 121.346 119.914 -0.107 0.000 2.448 105 V HA 0.681 4.800 4.120 -0.001 0.000 0.295 105 V C 0.070 176.160 176.094 -0.007 0.000 1.025 105 V CA -0.416 61.846 62.300 -0.064 0.000 0.859 105 V CB 1.842 33.620 31.823 -0.074 0.000 0.988 105 V HN 0.914 nan 8.190 nan 0.000 0.431 106 T N -0.172 114.393 114.554 0.019 0.000 2.896 106 T HA 0.453 4.802 4.350 -0.001 0.000 0.297 106 T C -0.540 174.233 174.700 0.122 0.000 1.108 106 T CA -0.668 61.472 62.100 0.067 0.000 1.004 106 T CB 1.451 70.348 68.868 0.048 0.000 1.159 106 T HN 0.761 nan 8.240 nan 0.000 0.499 107 H N 1.196 120.282 119.070 0.028 0.000 2.929 107 H HA 0.241 4.797 4.556 -0.001 0.000 0.317 107 H C -0.497 174.846 175.328 0.025 0.000 1.031 107 H CA -0.523 55.542 56.048 0.028 0.000 1.466 107 H CB 0.447 30.227 29.762 0.029 0.000 1.482 107 H HN 0.435 nan 8.280 nan 0.000 0.561 108 L N 8.449 129.711 121.223 0.065 0.000 2.449 108 L HA 0.149 4.488 4.340 -0.001 0.000 0.255 108 L C 0.052 176.783 176.870 -0.231 0.000 1.167 108 L CA -0.233 54.569 54.840 -0.065 0.000 1.090 108 L CB 0.041 42.116 42.059 0.027 0.000 1.385 108 L HN 0.679 nan 8.230 nan 0.000 0.411 109 M N 2.286 121.581 119.600 -0.508 0.000 2.211 109 M HA 0.338 4.818 4.480 -0.001 0.000 0.356 109 M C 1.296 177.478 176.300 -0.197 0.000 1.216 109 M CA 0.838 55.832 55.300 -0.510 0.000 1.134 109 M CB 0.968 33.185 32.600 -0.637 0.000 1.564 109 M HN 0.585 nan 8.290 nan 0.000 0.463 110 G N 3.770 112.506 108.800 -0.107 0.000 2.684 110 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.342 110 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.342 110 G C -0.279 174.590 174.900 -0.051 0.000 1.316 110 G CA 0.474 45.540 45.100 -0.056 0.000 0.994 110 G HN 1.486 nan 8.290 nan 0.000 0.541 111 A N -0.502 122.288 122.820 -0.050 0.000 2.532 111 A HA 0.695 5.015 4.320 -0.001 0.000 0.290 111 A C -0.349 177.204 177.584 -0.051 0.000 1.143 111 A CA 0.677 52.688 52.037 -0.043 0.000 0.728 111 A CB 1.335 20.317 19.000 -0.031 0.000 1.317 111 A HN 1.641 nan 8.150 nan 0.000 0.414 112 D N -0.393 119.979 120.400 -0.046 0.000 2.344 112 D HA 0.238 4.877 4.640 -0.001 0.000 0.244 112 D C 0.869 177.136 176.300 -0.055 0.000 1.134 112 D CA -0.561 53.406 54.000 -0.055 0.000 0.930 112 D CB 0.532 41.300 40.800 -0.052 0.000 1.175 112 D HN 0.253 nan 8.370 nan 0.000 0.437 113 L N 1.503 122.685 121.223 -0.068 0.000 2.079 113 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 113 L C 1.475 178.320 176.870 -0.041 0.000 1.081 113 L CA 1.731 56.533 54.840 -0.063 0.000 0.752 113 L CB -1.356 40.654 42.059 -0.081 0.000 0.896 113 L HN 0.471 nan 8.230 nan 0.000 0.433 114 N N -0.032 118.647 118.700 -0.035 0.000 2.166 114 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 114 N C 1.628 177.136 175.510 -0.003 0.000 1.019 114 N CA 1.430 54.476 53.050 -0.006 0.000 0.856 114 N CB -0.324 38.163 38.487 0.001 0.000 0.993 114 N HN 0.453 nan 8.380 nan 0.000 0.426 115 N N 0.077 118.768 118.700 -0.015 0.000 2.142 115 N HA -0.024 4.716 4.740 -0.001 0.000 0.186 115 N C 1.408 176.909 175.510 -0.014 0.000 1.023 115 N CA 0.604 53.647 53.050 -0.012 0.000 0.852 115 N CB -0.030 38.447 38.487 -0.016 0.000 0.998 115 N HN 0.115 nan 8.380 nan 0.000 0.424 116 I N 0.116 120.671 120.570 -0.026 0.000 2.202 116 I HA -0.141 4.028 4.170 -0.001 0.000 0.242 116 I C 2.101 178.204 176.117 -0.024 0.000 1.091 116 I CA 0.726 62.006 61.300 -0.033 0.000 1.368 116 I CB -1.192 36.774 38.000 -0.056 0.000 1.058 116 I HN -0.042 nan 8.210 nan 0.000 0.410 117 V N 0.852 120.756 119.914 -0.017 0.000 2.453 117 V HA -0.301 3.818 4.120 -0.001 0.000 0.252 117 V C 2.513 178.612 176.094 0.008 0.000 1.068 117 V CA 1.676 63.975 62.300 -0.001 0.000 1.070 117 V CB -0.716 31.114 31.823 0.010 0.000 0.664 117 V HN 0.421 nan 8.190 nan 0.000 0.461 118 K N -0.411 119.994 120.400 0.008 0.000 2.147 118 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 118 K C 1.557 178.162 176.600 0.009 0.000 1.049 118 K CA 1.748 58.042 56.287 0.013 0.000 0.936 118 K CB -0.209 32.300 32.500 0.014 0.000 0.722 118 K HN 0.718 nan 8.250 nan 0.000 0.446 119 C N -0.747 118.555 119.300 0.004 0.000 2.994 119 C HA 0.378 4.838 4.460 -0.001 0.000 0.284 119 C C -0.035 174.958 174.990 0.005 0.000 1.404 119 C CA -0.966 58.055 59.018 0.005 0.000 1.775 119 C CB -0.901 26.840 27.740 0.002 0.000 2.458 119 C HN 0.278 nan 8.230 nan 0.000 0.593 120 Q N 1.152 120.956 119.800 0.005 0.000 2.438 120 Q HA 0.309 4.648 4.340 -0.001 0.000 0.272 120 Q C -1.777 174.235 176.000 0.019 0.000 0.994 120 Q CA -0.280 55.529 55.803 0.010 0.000 0.887 120 Q CB 1.377 30.109 28.738 -0.009 0.000 1.432 120 Q HN 0.403 nan 8.270 nan 0.000 0.392 121 K N 4.760 125.183 120.400 0.038 0.000 2.281 121 K HA 0.384 4.704 4.320 -0.001 0.000 0.272 121 K C -0.769 175.889 176.600 0.096 0.000 1.048 121 K CA -0.360 55.959 56.287 0.054 0.000 0.898 121 K CB 0.494 33.023 32.500 0.049 0.000 1.128 121 K HN 0.638 nan 8.250 nan 0.000 0.460 122 L N 3.132 124.420 121.223 0.108 0.000 2.464 122 L HA 0.160 4.499 4.340 -0.001 0.000 0.264 122 L C 1.094 178.116 176.870 0.253 0.000 1.199 122 L CA -0.304 54.674 54.840 0.231 0.000 0.818 122 L CB 0.935 43.082 42.059 0.146 0.000 1.102 122 L HN 0.766 nan 8.230 nan 0.000 0.473 123 T N -3.255 111.503 114.554 0.340 0.000 2.862 123 T HA 0.098 4.447 4.350 -0.001 0.000 0.276 123 T C 0.579 175.350 174.700 0.118 0.000 0.974 123 T CA -0.624 61.540 62.100 0.105 0.000 0.966 123 T CB 1.395 70.218 68.868 -0.074 0.000 1.072 123 T HN 0.643 nan 8.240 nan 0.000 0.538 124 D N -0.263 120.188 120.400 0.085 0.000 2.178 124 D HA -0.104 4.535 4.640 -0.001 0.000 0.202 124 D C 1.406 177.782 176.300 0.127 0.000 0.974 124 D CA 1.053 55.130 54.000 0.128 0.000 0.841 124 D CB -0.182 40.689 40.800 0.117 0.000 0.953 124 D HN 0.531 nan 8.370 nan 0.000 0.478 125 D N -0.845 119.583 120.400 0.047 0.000 2.117 125 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 125 D C 1.829 178.211 176.300 0.137 0.000 0.987 125 D CA 0.987 55.015 54.000 0.046 0.000 0.829 125 D CB -0.516 40.245 40.800 -0.065 0.000 0.961 125 D HN 0.519 nan 8.370 nan 0.000 0.460 126 H N -0.036 119.116 119.070 0.137 0.000 2.319 126 H HA -0.081 4.475 4.556 -0.001 0.000 0.299 126 H C 2.278 177.701 175.328 0.159 0.000 1.092 126 H CA 1.075 57.210 56.048 0.145 0.000 1.302 126 H CB 0.117 29.941 29.762 0.103 0.000 1.373 126 H HN -0.062 nan 8.280 nan 0.000 0.497 127 V N 0.810 120.903 119.914 0.298 0.000 2.343 127 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 127 V C 2.190 178.481 176.094 0.328 0.000 1.051 127 V CA 1.832 64.290 62.300 0.264 0.000 1.036 127 V CB -0.582 31.386 31.823 0.242 0.000 0.654 127 V HN 0.450 nan 8.190 nan 0.000 0.451 128 Q N -1.034 118.943 119.800 0.294 0.000 2.030 128 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 128 Q C 2.171 178.405 176.000 0.389 0.000 0.986 128 Q CA 2.330 58.278 55.803 0.240 0.000 0.843 128 Q CB -0.299 28.469 28.738 0.049 0.000 0.904 128 Q HN 0.632 nan 8.270 nan 0.000 0.420 129 F N 0.628 120.583 119.950 0.007 0.000 2.206 129 F HA -0.092 4.435 4.527 -0.001 0.000 0.298 129 F C 1.667 177.410 175.800 -0.094 0.000 1.090 129 F CA 0.976 58.766 58.000 -0.350 0.000 1.323 129 F CB -0.107 38.592 39.000 -0.500 0.000 1.028 129 F HN -0.012 nan 8.300 nan 0.000 0.492 130 L N -0.463 120.735 121.223 -0.041 0.000 2.005 130 L HA -0.241 4.099 4.340 -0.001 0.000 0.207 130 L C 2.446 179.246 176.870 -0.117 0.000 1.072 130 L CA 0.809 55.568 54.840 -0.135 0.000 0.744 130 L CB -0.706 41.343 42.059 -0.017 0.000 0.895 130 L HN 0.066 nan 8.230 nan 0.000 0.433 131 I N -0.809 119.792 120.570 0.052 0.000 2.286 131 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 131 I C 2.522 178.521 176.117 -0.198 0.000 1.115 131 I CA 1.564 62.901 61.300 0.061 0.000 1.392 131 I CB -1.212 36.999 38.000 0.353 0.000 1.065 131 I HN 0.277 nan 8.210 nan 0.000 0.418 132 Y N 2.257 122.290 120.300 -0.446 0.000 2.114 132 Y HA -0.305 4.245 4.550 -0.001 0.000 0.282 132 Y C 2.713 178.313 175.900 -0.500 0.000 1.165 132 Y CA 2.023 59.617 58.100 -0.843 0.000 1.148 132 Y CB -0.423 37.714 38.460 -0.538 0.000 0.972 132 Y HN 0.246 nan 8.280 nan 0.000 0.504 133 Q N -0.192 119.314 119.800 -0.490 0.000 2.167 133 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 133 Q C 2.328 178.101 176.000 -0.380 0.000 0.970 133 Q CA 1.749 57.275 55.803 -0.462 0.000 0.855 133 Q CB -0.114 28.352 28.738 -0.452 0.000 0.911 133 Q HN 0.587 nan 8.270 nan 0.000 0.438 134 I N 0.409 120.779 120.570 -0.333 0.000 2.252 134 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 134 I C 2.024 177.959 176.117 -0.304 0.000 1.102 134 I CA 1.115 62.250 61.300 -0.274 0.000 1.385 134 I CB -0.178 37.694 38.000 -0.214 0.000 1.064 134 I HN 0.203 nan 8.210 nan 0.000 0.414 135 L N 0.074 121.081 121.223 -0.361 0.000 2.141 135 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 135 L C 2.721 179.365 176.870 -0.377 0.000 1.094 135 L CA 1.001 55.635 54.840 -0.343 0.000 0.763 135 L CB -0.495 41.349 42.059 -0.358 0.000 0.908 135 L HN 0.186 nan 8.230 nan 0.000 0.437 136 R N 0.208 120.405 120.500 -0.504 0.000 2.075 136 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 136 R C 2.295 178.419 176.300 -0.294 0.000 1.126 136 R CA 1.379 57.260 56.100 -0.364 0.000 0.963 136 R CB -0.420 29.640 30.300 -0.401 0.000 0.858 136 R HN 0.365 nan 8.270 nan 0.000 0.435 137 G N 0.881 109.482 108.800 -0.332 0.000 2.418 137 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 137 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 137 G C 1.206 175.908 174.900 -0.330 0.000 1.158 137 G CA 0.264 45.096 45.100 -0.446 0.000 0.771 137 G HN 0.149 nan 8.290 nan 0.000 0.545 138 L N 0.947 121.979 121.223 -0.318 0.000 2.093 138 L HA 0.048 4.387 4.340 -0.001 0.000 0.208 138 L C 2.655 179.277 176.870 -0.414 0.000 1.085 138 L CA 1.720 56.296 54.840 -0.440 0.000 0.755 138 L CB -0.832 40.948 42.059 -0.465 0.000 0.904 138 L HN 0.305 nan 8.230 nan 0.000 0.435 139 K N -1.368 118.900 120.400 -0.219 0.000 2.063 139 K HA -0.276 4.043 4.320 -0.001 0.000 0.208 139 K C 2.358 178.951 176.600 -0.012 0.000 1.048 139 K CA 1.715 57.962 56.287 -0.067 0.000 0.928 139 K CB -0.366 32.126 32.500 -0.013 0.000 0.713 139 K HN 0.275 nan 8.250 nan 0.000 0.442 140 Y N 1.276 121.457 120.300 -0.199 0.000 2.145 140 Y HA -0.173 4.376 4.550 -0.001 0.000 0.286 140 Y C 1.849 177.719 175.900 -0.050 0.000 1.145 140 Y CA 1.761 59.777 58.100 -0.140 0.000 1.148 140 Y CB -0.139 38.091 38.460 -0.384 0.000 0.981 140 Y HN 0.002 nan 8.280 nan 0.000 0.507 141 I N -0.323 120.286 120.570 0.065 0.000 2.179 141 I HA -0.364 3.805 4.170 -0.001 0.000 0.242 141 I C 2.219 178.402 176.117 0.111 0.000 1.088 141 I CA 1.903 63.260 61.300 0.095 0.000 1.357 141 I CB -0.604 37.518 38.000 0.204 0.000 1.051 141 I HN 0.347 nan 8.210 nan 0.000 0.409 142 H N -0.124 118.965 119.070 0.031 0.000 2.457 142 H HA -0.125 4.431 4.556 -0.001 0.000 0.294 142 H C 2.517 177.848 175.328 0.006 0.000 1.064 142 H CA 1.120 57.187 56.048 0.031 0.000 1.330 142 H CB 0.047 29.834 29.762 0.041 0.000 1.395 142 H HN 0.400 nan 8.280 nan 0.000 0.541 143 S N 0.790 116.541 115.700 0.084 0.000 2.399 143 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 143 S C 2.130 176.736 174.600 0.009 0.000 1.022 143 S CA 0.756 58.973 58.200 0.027 0.000 0.983 143 S CB -0.103 63.085 63.200 -0.018 0.000 0.803 143 S HN 0.414 nan 8.310 nan 0.000 0.480 144 A N 0.722 123.528 122.820 -0.023 0.000 2.278 144 A HA 0.332 4.652 4.320 -0.001 0.000 0.212 144 A C 0.364 177.989 177.584 0.068 0.000 1.213 144 A CA 0.364 52.413 52.037 0.020 0.000 0.840 144 A CB -0.575 18.420 19.000 -0.007 0.000 0.866 144 A HN 0.389 nan 8.150 nan 0.000 0.489 145 D N -1.512 118.932 120.400 0.074 0.000 2.870 145 D HA -0.142 4.497 4.640 -0.001 0.000 0.228 145 D C -0.393 175.969 176.300 0.103 0.000 1.147 145 D CA 0.998 55.046 54.000 0.079 0.000 0.757 145 D CB -1.703 39.135 40.800 0.062 0.000 1.091 145 D HN 0.566 nan 8.370 nan 0.000 0.429 146 I N 0.532 121.174 120.570 0.120 0.000 2.412 146 I HA 0.395 4.565 4.170 -0.001 0.000 0.296 146 I C 0.537 176.799 176.117 0.242 0.000 0.987 146 I CA -0.786 60.594 61.300 0.133 0.000 1.180 146 I CB 1.414 39.437 38.000 0.038 0.000 1.340 146 I HN -0.104 nan 8.210 nan 0.000 0.455 147 I N 5.125 125.820 120.570 0.208 0.000 2.378 147 I HA 0.190 4.359 4.170 -0.001 0.000 0.291 147 I C 1.123 177.400 176.117 0.268 0.000 0.992 147 I CA -0.577 60.869 61.300 0.244 0.000 1.154 147 I CB 1.541 39.635 38.000 0.155 0.000 1.315 147 I HN 0.693 nan 8.210 nan 0.000 0.448 148 H N 7.194 126.354 119.070 0.150 0.000 2.299 148 H HA -0.061 4.494 4.556 -0.001 0.000 0.302 148 H C 1.088 176.429 175.328 0.021 0.000 1.078 148 H CA 2.227 58.246 56.048 -0.048 0.000 1.323 148 H CB 0.446 29.997 29.762 -0.352 0.000 1.381 148 H HN 0.674 nan 8.280 nan 0.000 0.498 149 R N -1.173 119.507 120.500 0.300 0.000 3.746 149 R HA -0.183 4.157 4.340 -0.001 0.000 0.465 149 R C -0.117 176.326 176.300 0.238 0.000 0.725 149 R CA 1.412 57.669 56.100 0.262 0.000 1.545 149 R CB -1.530 28.916 30.300 0.244 0.000 2.197 149 R HN 0.342 nan 8.270 nan 0.000 0.438 150 D N 0.338 120.955 120.400 0.361 0.000 2.837 150 D HA 0.263 4.902 4.640 -0.001 0.000 0.340 150 D C -0.569 175.794 176.300 0.106 0.000 1.451 150 D CA -0.192 53.938 54.000 0.216 0.000 0.798 150 D CB 0.427 41.319 40.800 0.154 0.000 1.169 150 D HN 0.097 nan 8.370 nan 0.000 0.449 151 L N 1.936 123.105 121.223 -0.090 0.000 2.455 151 L HA 0.226 4.566 4.340 -0.001 0.000 0.272 151 L C 0.409 177.128 176.870 -0.251 0.000 1.174 151 L CA 0.642 55.268 54.840 -0.357 0.000 0.869 151 L CB 0.341 42.195 42.059 -0.342 0.000 1.130 151 L HN 0.177 nan 8.230 nan 0.000 0.474 152 K N 2.502 122.681 120.400 -0.369 0.000 2.642 152 K HA 0.355 4.674 4.320 -0.001 0.000 0.290 152 K C -2.821 173.504 176.600 -0.458 0.000 1.006 152 K CA -1.475 54.428 56.287 -0.640 0.000 0.869 152 K CB 1.063 33.213 32.500 -0.583 0.000 1.499 152 K HN -0.058 nan 8.250 nan 0.000 0.403 153 P HA -0.233 nan 4.420 nan 0.000 0.216 153 P C 1.270 178.470 177.300 -0.166 0.000 1.150 153 P CA 1.976 64.926 63.100 -0.250 0.000 0.843 153 P CB 0.062 31.663 31.700 -0.165 0.000 0.787 154 S N -2.112 113.497 115.700 -0.152 0.000 2.561 154 S HA -0.021 4.448 4.470 -0.001 0.000 0.225 154 S C 1.290 175.837 174.600 -0.088 0.000 0.977 154 S CA 0.632 58.776 58.200 -0.093 0.000 0.926 154 S CB -1.267 61.893 63.200 -0.066 0.000 0.769 154 S HN 0.211 nan 8.310 nan 0.000 0.533 155 N N 0.473 119.099 118.700 -0.123 0.000 2.251 155 N HA 0.380 5.119 4.740 -0.001 0.000 0.217 155 N C -1.155 174.281 175.510 -0.123 0.000 1.124 155 N CA -0.118 52.874 53.050 -0.096 0.000 0.843 155 N CB 0.379 38.816 38.487 -0.083 0.000 1.024 155 N HN 0.342 nan 8.380 nan 0.000 0.501 156 L N 1.036 122.182 121.223 -0.127 0.000 2.349 156 L HA 0.627 4.966 4.340 -0.001 0.000 0.278 156 L C -0.553 176.258 176.870 -0.098 0.000 0.996 156 L CA -0.862 53.901 54.840 -0.128 0.000 0.825 156 L CB 1.836 43.804 42.059 -0.151 0.000 1.243 156 L HN -0.070 nan 8.230 nan 0.000 0.412 157 A N 3.919 126.686 122.820 -0.089 0.000 2.290 157 A HA 0.821 5.141 4.320 -0.001 0.000 0.310 157 A C -0.612 176.919 177.584 -0.089 0.000 1.202 157 A CA -0.429 51.556 52.037 -0.086 0.000 0.837 157 A CB 1.140 20.084 19.000 -0.093 0.000 1.139 157 A HN 0.422 nan 8.150 nan 0.000 0.509 158 V N 3.528 123.394 119.914 -0.080 0.000 2.760 158 V HA 0.385 4.504 4.120 -0.001 0.000 0.309 158 V C -0.495 175.568 176.094 -0.052 0.000 1.077 158 V CA -0.868 61.391 62.300 -0.070 0.000 0.910 158 V CB 1.981 33.759 31.823 -0.074 0.000 1.008 158 V HN 1.128 nan 8.190 nan 0.000 0.424 159 N N 2.182 120.864 118.700 -0.029 0.000 2.671 159 N HA 0.290 5.029 4.740 -0.001 0.000 0.303 159 N C 0.878 176.393 175.510 0.007 0.000 1.277 159 N CA -0.349 52.696 53.050 -0.008 0.000 0.933 159 N CB 0.485 38.978 38.487 0.009 0.000 1.190 159 N HN 0.755 nan 8.380 nan 0.000 0.600 160 E N -1.506 118.706 120.200 0.019 0.000 2.204 160 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 160 E C -0.213 176.418 176.600 0.051 0.000 0.990 160 E CA 1.164 57.580 56.400 0.026 0.000 0.821 160 E CB -0.321 29.396 29.700 0.027 0.000 0.750 160 E HN 0.533 nan 8.360 nan 0.000 0.477 161 D N 0.043 120.482 120.400 0.065 0.000 2.336 161 D HA 0.031 4.670 4.640 -0.001 0.000 0.228 161 D C -0.007 176.383 176.300 0.149 0.000 1.120 161 D CA 0.191 54.246 54.000 0.092 0.000 0.839 161 D CB 0.258 41.108 40.800 0.083 0.000 0.932 161 D HN 0.265 nan 8.370 nan 0.000 0.509 162 C N 1.634 121.012 119.300 0.130 0.000 4.417 162 C HA -0.186 4.273 4.460 -0.001 0.000 0.284 162 C C 0.624 175.713 174.990 0.165 0.000 1.379 162 C CA 0.075 59.199 59.018 0.176 0.000 1.918 162 C CB -2.217 25.727 27.740 0.339 0.000 1.280 162 C HN 0.362 nan 8.230 nan 0.000 0.783 163 E N -0.238 120.022 120.200 0.101 0.000 2.373 163 E HA 0.558 4.907 4.350 -0.001 0.000 0.263 163 E C -0.075 176.485 176.600 -0.066 0.000 1.073 163 E CA -0.011 56.404 56.400 0.025 0.000 0.894 163 E CB 1.150 30.882 29.700 0.052 0.000 1.008 163 E HN 0.600 nan 8.360 nan 0.000 0.420 164 L N 1.510 122.655 121.223 -0.131 0.000 2.422 164 L HA 0.516 4.855 4.340 -0.001 0.000 0.264 164 L C -1.546 175.260 176.870 -0.106 0.000 0.984 164 L CA -0.550 54.208 54.840 -0.136 0.000 0.819 164 L CB 1.509 43.450 42.059 -0.196 0.000 1.330 164 L HN 0.392 nan 8.230 nan 0.000 0.410 165 K N 4.930 125.279 120.400 -0.085 0.000 2.501 165 K HA 0.532 4.852 4.320 -0.001 0.000 0.252 165 K C -1.379 175.188 176.600 -0.056 0.000 0.934 165 K CA -0.635 55.624 56.287 -0.048 0.000 0.797 165 K CB 2.606 35.097 32.500 -0.015 0.000 1.270 165 K HN 0.500 nan 8.250 nan 0.000 0.431 166 I N 5.132 125.678 120.570 -0.040 0.000 2.395 166 I HA 0.252 4.422 4.170 -0.001 0.000 0.289 166 I C 0.046 176.203 176.117 0.068 0.000 1.023 166 I CA -0.513 60.748 61.300 -0.066 0.000 1.350 166 I CB 0.447 38.369 38.000 -0.131 0.000 1.409 166 I HN 0.310 nan 8.210 nan 0.000 0.507 167 L N 2.499 123.759 121.223 0.062 0.000 2.301 167 L HA 0.656 4.996 4.340 -0.001 0.000 0.249 167 L C -0.886 176.111 176.870 0.212 0.000 1.069 167 L CA -0.912 54.032 54.840 0.173 0.000 0.865 167 L CB 1.171 43.288 42.059 0.097 0.000 1.467 167 L HN 0.475 nan 8.230 nan 0.000 0.419 168 D N 0.441 120.968 120.400 0.211 0.000 2.927 168 D HA -0.179 4.461 4.640 -0.001 0.000 0.236 168 D C -0.553 175.745 176.300 -0.002 0.000 1.163 168 D CA 0.901 54.977 54.000 0.128 0.000 0.801 168 D CB -1.075 39.767 40.800 0.070 0.000 0.975 168 D HN 0.344 nan 8.370 nan 0.000 0.413 169 F N 0.720 120.483 119.950 -0.312 0.000 2.602 169 F HA 0.279 4.805 4.527 -0.001 0.000 0.367 169 F C 2.083 177.635 175.800 -0.414 0.000 1.126 169 F CA 0.273 57.846 58.000 -0.712 0.000 1.321 169 F CB 0.525 39.281 39.000 -0.406 0.000 1.094 169 F HN 0.146 nan 8.300 nan 0.000 0.594 170 G N 4.464 113.085 108.800 -0.298 0.000 2.327 170 G HA2 0.185 4.144 3.960 -0.001 0.000 0.278 170 G HA3 0.185 4.144 3.960 -0.001 0.000 0.278 170 G C 0.631 175.523 174.900 -0.014 0.000 1.145 170 G CA -0.399 44.663 45.100 -0.063 0.000 1.097 170 G HN 0.790 nan 8.290 nan 0.000 0.430 171 L N 1.857 123.070 121.223 -0.015 0.000 2.592 171 L HA 0.212 4.551 4.340 -0.001 0.000 0.227 171 L C 1.777 178.628 176.870 -0.030 0.000 1.127 171 L CA -0.062 54.768 54.840 -0.017 0.000 0.884 171 L CB 0.009 42.048 42.059 -0.033 0.000 1.065 171 L HN 0.573 nan 8.230 nan 0.000 0.457 172 A N 0.743 123.546 122.820 -0.028 0.000 2.309 172 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 172 A C 0.015 177.572 177.584 -0.045 0.000 1.165 172 A CA -0.206 51.807 52.037 -0.040 0.000 0.821 172 A CB 0.728 19.709 19.000 -0.032 0.000 1.102 172 A HN 0.281 nan 8.150 nan 0.000 0.500 187 W N 0.903 122.155 121.300 -0.080 0.000 2.424 187 W HA 0.027 4.687 4.660 -0.001 0.000 0.264 187 W C 0.464 176.757 176.519 -0.375 0.000 1.229 187 W CA 0.832 58.022 57.345 -0.257 0.000 1.208 187 W CB -0.446 28.736 29.460 -0.463 0.000 1.127 187 W HN 0.212 nan 8.180 nan 0.000 0.588 188 Y N -1.263 119.240 120.300 0.339 0.000 2.481 188 Y HA 0.279 4.828 4.550 -0.001 0.000 0.247 188 Y C 1.256 177.354 175.900 0.329 0.000 1.151 188 Y CA -0.651 57.634 58.100 0.308 0.000 1.238 188 Y CB -0.207 38.363 38.460 0.182 0.000 1.179 188 Y HN -0.425 nan 8.280 nan 0.000 0.524 189 R N 1.536 122.213 120.500 0.296 0.000 2.441 189 R HA 0.529 4.868 4.340 -0.001 0.000 0.284 189 R C 0.179 176.408 176.300 -0.118 0.000 1.070 189 R CA -0.283 55.876 56.100 0.099 0.000 1.047 189 R CB 0.975 31.253 30.300 -0.038 0.000 1.016 189 R HN 0.171 nan 8.270 nan 0.000 0.477 190 A N 5.375 127.978 122.820 -0.362 0.000 2.477 190 A HA 0.164 4.483 4.320 -0.001 0.000 0.246 190 A C -1.217 175.825 177.584 -0.904 0.000 1.078 190 A CA -1.182 50.246 52.037 -1.015 0.000 0.770 190 A CB 0.096 18.724 19.000 -0.619 0.000 1.011 190 A HN 0.497 nan 8.150 nan 0.000 0.494 191 P HA -0.287 nan 4.420 nan 0.000 0.216 191 P C 1.164 177.751 177.300 -1.189 0.000 1.154 191 P CA 1.924 64.406 63.100 -1.031 0.000 0.865 191 P CB 0.020 31.128 31.700 -0.987 0.000 0.789 192 E N -0.338 119.330 120.200 -0.887 0.000 2.268 192 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 192 E C 1.949 178.265 176.600 -0.474 0.000 0.995 192 E CA 0.844 56.912 56.400 -0.554 0.000 0.836 192 E CB -0.880 28.788 29.700 -0.053 0.000 0.763 192 E HN 0.257 nan 8.360 nan 0.000 0.491 193 I N -0.095 120.151 120.570 -0.540 0.000 3.265 193 I HA -0.008 4.161 4.170 -0.001 0.000 0.282 193 I C 2.171 178.058 176.117 -0.383 0.000 1.207 193 I CA 0.209 61.179 61.300 -0.550 0.000 1.449 193 I CB -0.158 37.368 38.000 -0.791 0.000 1.121 193 I HN 0.066 nan 8.210 nan 0.000 0.442 194 M N 0.200 119.559 119.600 -0.401 0.000 2.108 194 M HA -0.195 4.285 4.480 -0.001 0.000 0.261 194 M C 1.365 177.597 176.300 -0.113 0.000 1.066 194 M CA 1.604 56.743 55.300 -0.268 0.000 1.107 194 M CB 0.032 32.419 32.600 -0.355 0.000 1.356 194 M HN 0.179 nan 8.290 nan 0.000 0.406 195 L N 0.155 121.205 121.223 -0.289 0.000 2.728 195 L HA 0.183 4.522 4.340 -0.001 0.000 0.238 195 L C 0.189 176.998 176.870 -0.102 0.000 1.143 195 L CA 0.446 55.181 54.840 -0.174 0.000 0.937 195 L CB -0.739 41.167 42.059 -0.254 0.000 1.225 195 L HN 0.354 nan 8.230 nan 0.000 0.507 196 N N -0.747 117.870 118.700 -0.139 0.000 2.727 196 N HA -0.265 4.475 4.740 -0.001 0.000 0.249 196 N C 0.773 176.355 175.510 0.121 0.000 1.048 196 N CA 0.591 53.629 53.050 -0.021 0.000 0.714 196 N CB -1.036 37.471 38.487 0.033 0.000 0.959 196 N HN 0.339 nan 8.380 nan 0.000 0.544 197 W N 0.087 121.355 121.300 -0.053 0.000 2.342 197 W HA -0.030 4.630 4.660 -0.001 0.000 0.297 197 W C 1.873 178.379 176.519 -0.021 0.000 1.213 197 W CA 1.309 58.632 57.345 -0.037 0.000 1.251 197 W CB -0.226 29.199 29.460 -0.058 0.000 1.136 197 W HN 0.461 nan 8.180 nan 0.000 0.526 198 M N -4.365 115.360 119.600 0.208 0.000 3.604 198 M HA 0.426 4.906 4.480 -0.001 0.000 0.301 198 M C -0.203 176.185 176.300 0.147 0.000 1.414 198 M CA -0.619 54.767 55.300 0.144 0.000 0.860 198 M CB 0.588 33.264 32.600 0.127 0.000 1.797 198 M HN -0.197 nan 8.290 nan 0.000 0.489 199 H N 0.117 119.279 119.070 0.152 0.000 2.764 199 H HA 0.493 5.049 4.556 -0.001 0.000 0.341 199 H C -1.396 174.091 175.328 0.264 0.000 1.072 199 H CA 0.091 56.268 56.048 0.216 0.000 1.444 199 H CB -0.277 29.558 29.762 0.121 0.000 1.458 199 H HN 0.445 nan 8.280 nan 0.000 0.572 200 Y N 2.278 122.583 120.300 0.008 0.000 2.610 200 Y HA 0.050 4.599 4.550 -0.001 0.000 0.332 200 Y C 1.114 177.012 175.900 -0.004 0.000 1.201 200 Y CA -0.005 58.096 58.100 0.001 0.000 1.465 200 Y CB 0.161 38.623 38.460 0.002 0.000 1.283 200 Y HN 0.882 nan 8.280 nan 0.000 0.563 201 N N 1.797 120.579 118.700 0.138 0.000 2.477 201 N HA 0.102 4.841 4.740 -0.001 0.000 0.284 201 N C 0.499 176.022 175.510 0.023 0.000 1.182 201 N CA -0.352 52.734 53.050 0.061 0.000 0.949 201 N CB 1.212 39.725 38.487 0.044 0.000 1.204 201 N HN 0.705 nan 8.380 nan 0.000 0.526 202 Q N -0.420 119.324 119.800 -0.093 0.000 2.181 202 Q HA -0.125 4.214 4.340 -0.001 0.000 0.205 202 Q C 1.373 177.238 176.000 -0.225 0.000 0.980 202 Q CA 2.040 57.643 55.803 -0.333 0.000 0.862 202 Q CB -0.248 28.074 28.738 -0.692 0.000 0.905 202 Q HN 0.828 nan 8.270 nan 0.000 0.429 203 T N -1.503 113.014 114.554 -0.063 0.000 3.139 203 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 203 T C 1.789 176.575 174.700 0.144 0.000 1.164 203 T CA 0.871 63.016 62.100 0.076 0.000 1.075 203 T CB -0.613 68.315 68.868 0.102 0.000 0.904 203 T HN 0.259 nan 8.240 nan 0.000 0.540 204 V N -0.524 119.454 119.914 0.107 0.000 2.515 204 V HA -0.101 4.019 4.120 -0.001 0.000 0.250 204 V C 2.111 178.327 176.094 0.203 0.000 1.058 204 V CA 1.707 64.075 62.300 0.113 0.000 1.064 204 V CB -0.668 31.174 31.823 0.033 0.000 0.675 204 V HN 0.269 nan 8.190 nan 0.000 0.461 205 D N 0.654 121.180 120.400 0.210 0.000 2.178 205 D HA -0.037 4.602 4.640 -0.001 0.000 0.202 205 D C 2.198 178.616 176.300 0.197 0.000 0.974 205 D CA 1.300 55.429 54.000 0.215 0.000 0.841 205 D CB -0.018 40.967 40.800 0.308 0.000 0.953 205 D HN 0.422 nan 8.370 nan 0.000 0.478 206 I N 0.315 121.024 120.570 0.231 0.000 2.353 206 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 206 I C 2.383 178.615 176.117 0.191 0.000 1.119 206 I CA 0.571 61.981 61.300 0.183 0.000 1.417 206 I CB -0.941 37.168 38.000 0.182 0.000 1.078 206 I HN 0.260 nan 8.210 nan 0.000 0.421 207 W N 2.406 123.761 121.300 0.091 0.000 2.335 207 W HA -0.237 4.423 4.660 -0.001 0.000 0.311 207 W C 2.480 179.076 176.519 0.129 0.000 1.213 207 W CA 1.911 59.321 57.345 0.108 0.000 1.274 207 W CB -0.282 29.230 29.460 0.085 0.000 1.148 207 W HN 0.108 nan 8.180 nan 0.000 0.498 208 S N 0.803 116.708 115.700 0.342 0.000 2.382 208 S HA -0.187 4.282 4.470 -0.001 0.000 0.228 208 S C 1.861 176.525 174.600 0.106 0.000 1.027 208 S CA 1.661 60.017 58.200 0.260 0.000 0.991 208 S CB -0.808 62.510 63.200 0.197 0.000 0.823 208 S HN 0.134 nan 8.310 nan 0.000 0.469 209 V N 1.891 121.831 119.914 0.043 0.000 2.343 209 V HA -0.150 3.970 4.120 -0.001 0.000 0.247 209 V C 2.666 178.739 176.094 -0.035 0.000 1.051 209 V CA 1.918 64.213 62.300 -0.009 0.000 1.036 209 V CB -1.578 30.238 31.823 -0.011 0.000 0.654 209 V HN 0.589 nan 8.190 nan 0.000 0.451 210 G N -1.071 107.677 108.800 -0.086 0.000 2.440 210 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 210 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 210 G C 1.742 176.526 174.900 -0.193 0.000 1.154 210 G CA 1.383 46.378 45.100 -0.176 0.000 0.767 210 G HN 0.539 nan 8.290 nan 0.000 0.552 211 C N 0.370 119.572 119.300 -0.163 0.000 2.429 211 C HA 0.036 4.496 4.460 -0.001 0.000 0.277 211 C C 2.857 177.900 174.990 0.089 0.000 1.262 211 C CA 0.533 59.512 59.018 -0.064 0.000 1.733 211 C CB -1.000 26.810 27.740 0.117 0.000 2.010 211 C HN 0.477 nan 8.230 nan 0.000 0.483 212 I N 0.433 121.093 120.570 0.151 0.000 2.179 212 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 212 I C 2.663 178.796 176.117 0.026 0.000 1.088 212 I CA 1.773 63.137 61.300 0.106 0.000 1.357 212 I CB -0.504 37.485 38.000 -0.018 0.000 1.051 212 I HN 0.381 nan 8.210 nan 0.000 0.409 213 M N 0.878 120.464 119.600 -0.022 0.000 2.117 213 M HA -0.190 4.289 4.480 -0.001 0.000 0.262 213 M C 2.470 178.713 176.300 -0.096 0.000 1.065 213 M CA 2.110 57.382 55.300 -0.046 0.000 1.114 213 M CB -0.137 32.419 32.600 -0.072 0.000 1.361 213 M HN 0.247 nan 8.290 nan 0.000 0.408 214 A N 0.157 122.886 122.820 -0.152 0.000 1.917 214 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 214 A C 1.984 179.543 177.584 -0.041 0.000 1.182 214 A CA 2.283 54.221 52.037 -0.165 0.000 0.633 214 A CB -1.032 17.858 19.000 -0.183 0.000 0.819 214 A HN 0.743 nan 8.150 nan 0.000 0.448 215 E N -0.295 119.889 120.200 -0.027 0.000 2.072 215 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 215 E C 1.947 178.560 176.600 0.021 0.000 0.985 215 E CA 0.825 57.228 56.400 0.005 0.000 0.801 215 E CB -0.193 29.542 29.700 0.058 0.000 0.750 215 E HN 0.635 nan 8.360 nan 0.000 0.452 216 L N 0.647 121.885 121.223 0.025 0.000 2.127 216 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 216 L C 2.463 179.357 176.870 0.040 0.000 1.089 216 L CA 0.833 55.694 54.840 0.036 0.000 0.757 216 L CB -0.308 41.777 42.059 0.044 0.000 0.899 216 L HN 0.289 nan 8.230 nan 0.000 0.434 217 L N -0.897 120.341 121.223 0.024 0.000 2.127 217 L HA -0.108 4.232 4.340 -0.001 0.000 0.203 217 L C 2.722 179.621 176.870 0.050 0.000 1.080 217 L CA 1.706 56.565 54.840 0.031 0.000 0.768 217 L CB -0.533 41.513 42.059 -0.021 0.000 0.924 217 L HN 0.402 nan 8.230 nan 0.000 0.444 218 T N -4.289 110.298 114.554 0.055 0.000 3.031 218 T HA 0.159 4.509 4.350 -0.001 0.000 0.254 218 T C 1.455 176.162 174.700 0.011 0.000 1.060 218 T CA 0.604 62.731 62.100 0.045 0.000 1.135 218 T CB 0.408 69.302 68.868 0.045 0.000 0.896 218 T HN 0.402 nan 8.240 nan 0.000 0.472 219 G N 1.801 110.606 108.800 0.008 0.000 2.132 219 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.228 219 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.228 219 G C -0.069 174.819 174.900 -0.021 0.000 1.000 219 G CA -0.166 44.936 45.100 0.002 0.000 0.693 219 G HN 0.768 nan 8.290 nan 0.000 0.515 220 R N -0.229 120.245 120.500 -0.043 0.000 2.604 220 R HA 0.504 4.844 4.340 -0.001 0.000 0.281 220 R C -0.403 175.822 176.300 -0.124 0.000 1.020 220 R CA -0.758 55.289 56.100 -0.089 0.000 0.899 220 R CB 1.303 31.534 30.300 -0.114 0.000 1.205 220 R HN 0.117 nan 8.270 nan 0.000 0.450 221 T N 3.136 117.585 114.554 -0.175 0.000 2.902 221 T HA -0.024 4.326 4.350 -0.001 0.000 0.301 221 T C 1.333 175.822 174.700 -0.353 0.000 1.012 221 T CA -0.119 61.826 62.100 -0.258 0.000 1.151 221 T CB 0.556 69.159 68.868 -0.440 0.000 0.946 221 T HN 0.350 nan 8.240 nan 0.000 0.542 222 L N 3.074 124.052 121.223 -0.409 0.000 2.005 222 L HA 0.195 4.535 4.340 -0.001 0.000 0.207 222 L C 0.452 176.900 176.870 -0.704 0.000 1.072 222 L CA 1.819 56.285 54.840 -0.623 0.000 0.744 222 L CB -0.271 41.292 42.059 -0.827 0.000 0.895 222 L HN 0.623 nan 8.230 nan 0.000 0.433 223 F N 1.105 120.880 119.950 -0.293 0.000 2.471 223 F HA 0.405 4.931 4.527 -0.001 0.000 0.318 223 F C -2.016 173.474 175.800 -0.516 0.000 1.308 223 F CA -2.834 55.003 58.000 -0.272 0.000 1.162 223 F CB -0.083 38.857 39.000 -0.100 0.000 1.383 223 F HN 0.067 nan 8.300 nan 0.000 0.552 224 P HA 0.140 nan 4.420 nan 0.000 0.226 224 P C 0.723 177.734 177.300 -0.482 0.000 1.783 224 P CA 0.308 62.684 63.100 -1.206 0.000 0.980 224 P CB 0.206 31.290 31.700 -1.028 0.000 1.967 225 G N 0.787 109.503 108.800 -0.139 0.000 2.599 225 G HA2 0.276 4.235 3.960 -0.001 0.000 0.264 225 G HA3 0.276 4.235 3.960 -0.001 0.000 0.264 225 G C 1.084 176.132 174.900 0.247 0.000 1.200 225 G CA -0.005 45.143 45.100 0.080 0.000 0.896 225 G HN 0.292 nan 8.290 nan 0.000 0.536 226 T N -2.279 112.365 114.554 0.151 0.000 2.925 226 T HA 0.140 4.490 4.350 -0.001 0.000 0.245 226 T C 0.597 175.363 174.700 0.110 0.000 1.025 226 T CA 1.116 63.303 62.100 0.144 0.000 1.149 226 T CB -0.136 68.789 68.868 0.094 0.000 0.866 226 T HN 0.659 nan 8.240 nan 0.000 0.437 227 D N -1.214 119.240 120.400 0.090 0.000 2.533 227 D HA 0.311 4.950 4.640 -0.001 0.000 0.247 227 D C 0.888 177.246 176.300 0.096 0.000 1.056 227 D CA -0.963 53.098 54.000 0.102 0.000 1.054 227 D CB 0.390 41.251 40.800 0.102 0.000 1.400 227 D HN 0.077 nan 8.370 nan 0.000 0.533 228 H N -0.556 118.505 119.070 -0.014 0.000 2.353 228 H HA -0.111 4.444 4.556 -0.001 0.000 0.298 228 H C 1.501 176.810 175.328 -0.033 0.000 1.103 228 H CA 1.187 57.210 56.048 -0.042 0.000 1.293 228 H CB 0.107 29.825 29.762 -0.072 0.000 1.372 228 H HN 0.329 nan 8.280 nan 0.000 0.501 229 I N 0.875 121.516 120.570 0.118 0.000 2.286 229 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 229 I C 2.339 178.505 176.117 0.082 0.000 1.104 229 I CA 1.127 62.481 61.300 0.090 0.000 1.397 229 I CB -1.078 36.956 38.000 0.056 0.000 1.072 229 I HN 0.218 nan 8.210 nan 0.000 0.417 230 D N 0.578 121.018 120.400 0.065 0.000 2.087 230 D HA -0.284 4.355 4.640 -0.001 0.000 0.192 230 D C 2.202 178.521 176.300 0.031 0.000 0.993 230 D CA 1.715 55.746 54.000 0.051 0.000 0.828 230 D CB 0.012 40.844 40.800 0.053 0.000 0.968 230 D HN 0.189 nan 8.370 nan 0.000 0.448 231 Q N -0.279 119.535 119.800 0.023 0.000 2.077 231 Q HA -0.158 4.182 4.340 -0.001 0.000 0.206 231 Q C 2.167 178.115 176.000 -0.086 0.000 0.989 231 Q CA 1.548 57.343 55.803 -0.014 0.000 0.853 231 Q CB -0.710 28.018 28.738 -0.016 0.000 0.907 231 Q HN 0.443 nan 8.270 nan 0.000 0.418 232 L N 0.419 121.602 121.223 -0.066 0.000 2.042 232 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 232 L C 1.949 178.801 176.870 -0.029 0.000 1.076 232 L CA 1.974 56.768 54.840 -0.077 0.000 0.749 232 L CB -0.319 41.747 42.059 0.011 0.000 0.893 232 L HN 0.148 nan 8.230 nan 0.000 0.432 233 K N -0.858 119.556 120.400 0.023 0.000 2.147 233 K HA -0.145 4.175 4.320 -0.001 0.000 0.205 233 K C 2.079 178.683 176.600 0.007 0.000 1.049 233 K CA 1.438 57.745 56.287 0.033 0.000 0.936 233 K CB -0.235 32.296 32.500 0.051 0.000 0.722 233 K HN 0.350 nan 8.250 nan 0.000 0.446 234 L N 0.552 121.766 121.223 -0.015 0.000 2.056 234 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 234 L C 2.240 179.077 176.870 -0.055 0.000 1.078 234 L CA 1.048 55.896 54.840 0.014 0.000 0.749 234 L CB -0.245 41.846 42.059 0.054 0.000 0.901 234 L HN 0.153 nan 8.230 nan 0.000 0.433 235 I N -0.359 120.017 120.570 -0.323 0.000 2.142 235 I HA -0.323 3.846 4.170 -0.001 0.000 0.240 235 I C 2.303 178.368 176.117 -0.086 0.000 1.078 235 I CA 1.363 62.332 61.300 -0.551 0.000 1.343 235 I CB -0.243 37.416 38.000 -0.567 0.000 1.046 235 I HN 0.178 nan 8.210 nan 0.000 0.405 236 L N 0.009 121.219 121.223 -0.021 0.000 2.265 236 L HA -0.189 4.151 4.340 -0.001 0.000 0.215 236 L C 2.625 179.542 176.870 0.078 0.000 1.117 236 L CA 1.058 55.936 54.840 0.064 0.000 0.782 236 L CB -0.615 41.486 42.059 0.070 0.000 0.914 236 L HN 0.218 nan 8.230 nan 0.000 0.441 237 R N -0.010 120.529 120.500 0.065 0.000 2.092 237 R HA -0.150 4.189 4.340 -0.001 0.000 0.231 237 R C 2.184 178.542 176.300 0.096 0.000 1.119 237 R CA 1.115 57.255 56.100 0.068 0.000 0.970 237 R CB -0.038 30.294 30.300 0.052 0.000 0.864 237 R HN 0.201 nan 8.270 nan 0.000 0.440 238 L N -0.738 120.571 121.223 0.143 0.000 2.168 238 L HA 0.038 4.377 4.340 -0.001 0.000 0.203 238 L C 1.611 178.634 176.870 0.256 0.000 1.078 238 L CA 1.381 56.318 54.840 0.162 0.000 0.780 238 L CB 0.106 42.294 42.059 0.215 0.000 0.939 238 L HN -0.093 nan 8.230 nan 0.000 0.451 239 V N 0.146 120.229 119.914 0.281 0.000 3.650 239 V HA 0.445 4.564 4.120 -0.001 0.000 0.271 239 V C 0.872 177.102 176.094 0.225 0.000 1.281 239 V CA 0.571 63.071 62.300 0.332 0.000 1.120 239 V CB -0.754 31.318 31.823 0.415 0.000 0.856 239 V HN 0.734 nan 8.190 nan 0.000 0.443 240 G N 0.789 109.688 108.800 0.165 0.000 2.712 240 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.686 240 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.686 240 G C -0.109 174.848 174.900 0.096 0.000 1.321 240 G CA -0.380 44.787 45.100 0.113 0.000 0.813 240 G HN 0.575 nan 8.290 nan 0.000 0.599 241 T N 0.315 114.902 114.554 0.056 0.000 2.904 241 T HA 0.655 5.005 4.350 -0.001 0.000 0.290 241 T C -2.104 172.602 174.700 0.011 0.000 1.018 241 T CA -1.013 61.105 62.100 0.030 0.000 1.075 241 T CB 1.504 70.367 68.868 -0.009 0.000 0.986 241 T HN 0.574 nan 8.240 nan 0.000 0.523 242 P HA 0.309 nan 4.420 nan 0.000 0.268 242 P C 0.488 177.746 177.300 -0.070 0.000 1.205 242 P CA -0.078 62.981 63.100 -0.068 0.000 0.771 242 P CB 0.188 31.767 31.700 -0.202 0.000 0.858 243 G N 0.903 109.673 108.800 -0.050 0.000 2.535 243 G HA2 0.411 4.370 3.960 -0.001 0.000 0.303 243 G HA3 0.411 4.370 3.960 -0.001 0.000 0.303 243 G C 1.040 175.902 174.900 -0.063 0.000 1.237 243 G CA -0.125 44.949 45.100 -0.045 0.000 0.986 243 G HN 0.439 nan 8.290 nan 0.000 0.494 244 A N -1.017 121.772 122.820 -0.051 0.000 1.978 244 A HA -0.063 4.256 4.320 -0.001 0.000 0.220 244 A C 1.999 179.553 177.584 -0.050 0.000 1.170 244 A CA 2.169 54.174 52.037 -0.054 0.000 0.636 244 A CB -0.557 nan 19.000 nan 0.000 0.810 244 A HN 0.790 nan 8.150 nan 0.000 0.448 245 E N -0.610 119.568 120.200 -0.036 0.000 2.012 245 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 245 E C 1.907 178.484 176.600 -0.039 0.000 1.007 245 E CA 1.544 57.928 56.400 -0.027 0.000 0.816 245 E CB -0.258 29.435 29.700 -0.012 0.000 0.762 245 E HN 0.430 nan 8.360 nan 0.000 0.451 246 L N 0.895 122.090 121.223 -0.047 0.000 2.079 246 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 246 L C 2.239 179.033 176.870 -0.127 0.000 1.081 246 L CA 1.441 56.239 54.840 -0.070 0.000 0.752 246 L CB -0.425 41.591 42.059 -0.072 0.000 0.896 246 L HN 0.251 nan 8.230 nan 0.000 0.433 247 L N -0.691 120.445 121.223 -0.144 0.000 2.042 247 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 247 L C 2.527 179.325 176.870 -0.120 0.000 1.076 247 L CA 1.432 56.169 54.840 -0.171 0.000 0.749 247 L CB -0.546 41.422 42.059 -0.151 0.000 0.893 247 L HN 0.216 nan 8.230 nan 0.000 0.432 248 K N 0.021 120.373 120.400 -0.080 0.000 2.281 248 K HA -0.189 4.130 4.320 -0.001 0.000 0.203 248 K C 1.820 178.393 176.600 -0.046 0.000 1.046 248 K CA 1.159 57.413 56.287 -0.054 0.000 0.938 248 K CB -0.008 32.470 32.500 -0.036 0.000 0.737 248 K HN 0.396 nan 8.250 nan 0.000 0.458 249 K N 0.164 120.534 120.400 -0.051 0.000 2.323 249 K HA 0.134 4.454 4.320 -0.001 0.000 0.197 249 K C 0.587 177.169 176.600 -0.029 0.000 1.043 249 K CA 0.099 56.370 56.287 -0.026 0.000 0.997 249 K CB 0.374 32.869 32.500 -0.009 0.000 0.807 249 K HN 0.003 nan 8.250 nan 0.000 0.497 250 I N 2.455 122.974 120.570 -0.085 0.000 2.471 250 I HA -0.107 4.062 4.170 -0.001 0.000 0.294 250 I C 1.632 177.720 176.117 -0.049 0.000 1.123 250 I CA -0.118 61.123 61.300 -0.098 0.000 1.336 250 I CB 0.922 38.748 38.000 -0.289 0.000 1.430 250 I HN 0.164 nan 8.210 nan 0.000 0.533 251 S N 4.074 119.777 115.700 0.005 0.000 2.383 251 S HA -0.162 4.308 4.470 -0.001 0.000 0.229 251 S C 1.253 175.859 174.600 0.010 0.000 1.030 251 S CA 1.242 59.450 58.200 0.013 0.000 1.002 251 S CB 0.054 63.275 63.200 0.035 0.000 0.829 251 S HN 0.657 nan 8.310 nan 0.000 0.467 252 S N 0.681 116.394 115.700 0.022 0.000 2.499 252 S HA 0.197 4.666 4.470 -0.001 0.000 0.275 252 S C 0.821 175.421 174.600 -0.000 0.000 1.257 252 S CA -0.087 58.127 58.200 0.023 0.000 1.050 252 S CB 1.129 64.362 63.200 0.055 0.000 0.937 252 S HN 0.638 nan 8.310 nan 0.000 0.490 253 E N 3.979 124.180 120.200 0.001 0.000 2.107 253 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 253 E C 1.842 178.445 176.600 0.005 0.000 0.982 253 E CA 1.338 57.734 56.400 -0.007 0.000 0.809 253 E CB -0.409 29.288 29.700 -0.004 0.000 0.756 253 E HN 0.667 nan 8.360 nan 0.000 0.459 254 S N -0.152 115.560 115.700 0.021 0.000 2.368 254 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 254 S C 2.084 176.728 174.600 0.072 0.000 1.030 254 S CA 1.276 59.499 58.200 0.038 0.000 0.999 254 S CB -0.410 62.808 63.200 0.030 0.000 0.844 254 S HN 0.473 nan 8.310 nan 0.000 0.459 255 A N 1.405 124.268 122.820 0.072 0.000 1.902 255 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 255 A C 2.251 179.843 177.584 0.014 0.000 1.181 255 A CA 1.560 53.663 52.037 0.112 0.000 0.623 255 A CB -0.674 18.398 19.000 0.119 0.000 0.818 255 A HN 0.594 nan 8.150 nan 0.000 0.443 256 R N -0.300 120.166 120.500 -0.056 0.000 2.081 256 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 256 R C 2.028 178.288 176.300 -0.067 0.000 1.131 256 R CA 1.869 57.903 56.100 -0.110 0.000 0.960 256 R CB -0.389 29.854 30.300 -0.095 0.000 0.856 256 R HN 0.751 nan 8.270 nan 0.000 0.436 257 N N -0.939 117.755 118.700 -0.010 0.000 2.188 257 N HA -0.218 4.521 4.740 -0.001 0.000 0.184 257 N C 1.492 177.022 175.510 0.033 0.000 1.018 257 N CA 0.985 54.038 53.050 0.006 0.000 0.858 257 N CB -0.169 38.334 38.487 0.026 0.000 0.989 257 N HN 0.191 nan 8.380 nan 0.000 0.426 258 Y N 2.059 122.344 120.300 -0.025 0.000 2.145 258 Y HA -0.147 4.403 4.550 -0.001 0.000 0.286 258 Y C 2.016 177.908 175.900 -0.014 0.000 1.145 258 Y CA 1.108 59.206 58.100 -0.003 0.000 1.148 258 Y CB -0.356 38.121 38.460 0.029 0.000 0.981 258 Y HN -0.042 nan 8.280 nan 0.000 0.507 259 I N 0.912 121.344 120.570 -0.229 0.000 2.151 259 I HA -0.350 3.820 4.170 -0.001 0.000 0.243 259 I C 2.213 178.170 176.117 -0.267 0.000 1.080 259 I CA 1.951 63.066 61.300 -0.308 0.000 1.339 259 I CB -1.662 36.158 38.000 -0.300 0.000 1.039 259 I HN 0.437 nan 8.210 nan 0.000 0.409 260 Q N 0.333 120.022 119.800 -0.186 0.000 2.436 260 Q HA -0.081 4.259 4.340 -0.001 0.000 0.209 260 Q C 1.972 177.894 176.000 -0.129 0.000 0.965 260 Q CA 1.297 57.017 55.803 -0.138 0.000 0.910 260 Q CB -0.726 27.953 28.738 -0.098 0.000 0.980 260 Q HN 0.580 nan 8.270 nan 0.000 0.491 261 S N 0.335 115.940 115.700 -0.159 0.000 2.481 261 S HA 0.008 4.477 4.470 -0.001 0.000 0.231 261 S C 0.651 175.156 174.600 -0.158 0.000 0.996 261 S CA -0.193 57.929 58.200 -0.130 0.000 0.942 261 S CB -0.354 62.792 63.200 -0.090 0.000 0.768 261 S HN 0.313 nan 8.310 nan 0.000 0.520 262 L N 2.307 123.391 121.223 -0.231 0.000 2.417 262 L HA 0.263 4.603 4.340 -0.001 0.000 0.268 262 L C 0.357 177.166 176.870 -0.101 0.000 1.158 262 L CA -0.550 54.179 54.840 -0.185 0.000 0.819 262 L CB 0.225 42.148 42.059 -0.228 0.000 1.112 262 L HN 0.016 nan 8.230 nan 0.000 0.458 263 T N 2.555 117.069 114.554 -0.067 0.000 2.793 263 T HA -0.031 4.318 4.350 -0.001 0.000 0.289 263 T C 0.247 174.926 174.700 -0.035 0.000 0.956 263 T CA 0.037 62.113 62.100 -0.040 0.000 1.177 263 T CB 0.207 69.061 68.868 -0.022 0.000 0.897 263 T HN 0.507 nan 8.240 nan 0.000 0.533 264 Q N 3.496 123.277 119.800 -0.032 0.000 2.304 264 Q HA 0.162 4.501 4.340 -0.001 0.000 0.301 264 Q C -0.655 175.341 176.000 -0.006 0.000 1.063 264 Q CA 0.579 56.369 55.803 -0.022 0.000 0.947 264 Q CB 0.301 29.027 28.738 -0.020 0.000 1.201 264 Q HN 0.603 nan 8.270 nan 0.000 0.389 265 M N 5.663 125.266 119.600 0.005 0.000 2.326 265 M HA 0.432 4.911 4.480 -0.001 0.000 0.292 265 M C -2.369 173.952 176.300 0.034 0.000 1.081 265 M CA -2.129 53.184 55.300 0.021 0.000 0.919 265 M CB 2.216 34.833 32.600 0.028 0.000 1.634 265 M HN 0.523 nan 8.290 nan 0.000 0.451 266 P HA 0.232 nan 4.420 nan 0.000 0.276 266 P C -1.318 176.029 177.300 0.078 0.000 1.261 266 P CA -0.602 62.528 63.100 0.050 0.000 0.800 266 P CB 0.689 32.414 31.700 0.042 0.000 1.066 267 K N 1.365 121.822 120.400 0.095 0.000 2.270 267 K HA 0.262 4.581 4.320 -0.001 0.000 0.276 267 K C 0.058 176.750 176.600 0.152 0.000 1.023 267 K CA -0.263 56.112 56.287 0.147 0.000 0.955 267 K CB 0.200 32.785 32.500 0.143 0.000 0.975 267 K HN 0.404 nan 8.250 nan 0.000 0.471 268 M N 2.226 121.950 119.600 0.207 0.000 2.267 268 M HA 0.085 4.564 4.480 -0.001 0.000 0.303 268 M C 0.406 176.869 176.300 0.271 0.000 1.164 268 M CA -0.596 54.812 55.300 0.180 0.000 1.060 268 M CB 0.591 33.263 32.600 0.121 0.000 1.455 268 M HN 0.552 nan 8.290 nan 0.000 0.483 269 N N 0.766 119.586 118.700 0.199 0.000 2.406 269 N HA 0.100 4.840 4.740 -0.001 0.000 0.251 269 N C -0.008 175.704 175.510 0.337 0.000 1.069 269 N CA 0.072 53.251 53.050 0.215 0.000 0.947 269 N CB 0.319 38.874 38.487 0.114 0.000 1.111 269 N HN 0.423 nan 8.380 nan 0.000 0.497 270 F N 2.373 122.378 119.950 0.093 0.000 2.269 270 F HA -0.053 4.474 4.527 -0.001 0.000 0.301 270 F C 2.269 178.195 175.800 0.210 0.000 1.082 270 F CA 0.803 58.920 58.000 0.194 0.000 1.360 270 F CB -1.123 38.015 39.000 0.231 0.000 1.041 270 F HN 0.669 nan 8.300 nan 0.000 0.512 271 A N -0.025 122.977 122.820 0.304 0.000 1.978 271 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 271 A C 2.045 179.699 177.584 0.117 0.000 1.170 271 A CA 2.124 54.275 52.037 0.189 0.000 0.636 271 A CB -1.051 18.016 19.000 0.112 0.000 0.810 271 A HN 0.460 nan 8.150 nan 0.000 0.448 272 N N -0.909 117.836 118.700 0.075 0.000 2.376 272 N HA -0.006 4.734 4.740 -0.001 0.000 0.177 272 N C 1.287 176.734 175.510 -0.105 0.000 1.024 272 N CA 0.901 53.948 53.050 -0.004 0.000 0.893 272 N CB 0.119 38.604 38.487 -0.004 0.000 0.980 272 N HN 0.259 nan 8.380 nan 0.000 0.439 273 V N -0.381 119.413 119.914 -0.200 0.000 2.719 273 V HA -0.026 4.093 4.120 -0.001 0.000 0.252 273 V C 0.063 175.668 176.094 -0.814 0.000 1.065 273 V CA 1.202 63.147 62.300 -0.592 0.000 1.086 273 V CB -0.329 30.950 31.823 -0.907 0.000 0.700 273 V HN 0.213 nan 8.190 nan 0.000 0.467 274 F N -0.526 119.384 119.950 -0.066 0.000 2.879 274 F HA 0.518 5.044 4.527 -0.001 0.000 0.354 274 F C 0.258 176.037 175.800 -0.036 0.000 1.291 274 F CA -0.922 57.041 58.000 -0.062 0.000 1.238 274 F CB -0.380 38.579 39.000 -0.068 0.000 1.005 274 F HN -0.091 nan 8.300 nan 0.000 0.508 275 I N 1.108 121.712 120.570 0.057 0.000 2.775 275 I HA 0.232 4.401 4.170 -0.001 0.000 0.290 275 I C 1.466 177.612 176.117 0.048 0.000 1.203 275 I CA 1.356 62.684 61.300 0.046 0.000 1.433 275 I CB 0.082 38.087 38.000 0.010 0.000 1.354 275 I HN 0.617 nan 8.210 nan 0.000 0.579 276 G N 3.757 112.584 108.800 0.046 0.000 2.241 276 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.244 276 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.244 276 G C 0.427 175.355 174.900 0.047 0.000 0.998 276 G CA -0.088 45.035 45.100 0.039 0.000 0.621 276 G HN 1.042 nan 8.290 nan 0.000 0.519 277 A N 0.257 123.114 122.820 0.063 0.000 2.371 277 A HA 0.570 4.890 4.320 -0.001 0.000 0.257 277 A C 0.700 178.298 177.584 0.023 0.000 1.089 277 A CA 0.374 52.438 52.037 0.045 0.000 0.794 277 A CB 0.247 19.278 19.000 0.051 0.000 1.029 277 A HN 0.791 nan 8.150 nan 0.000 0.488 278 N N 2.445 121.157 118.700 0.020 0.000 2.301 278 N HA -0.032 4.708 4.740 -0.001 0.000 0.267 278 N C -1.348 174.150 175.510 -0.020 0.000 1.304 278 N CA -1.159 51.911 53.050 0.034 0.000 0.851 278 N CB 0.766 39.325 38.487 0.120 0.000 1.070 278 N HN 0.315 nan 8.380 nan 0.000 0.483 279 P HA -0.163 nan 4.420 nan 0.000 0.218 279 P C 1.515 178.799 177.300 -0.027 0.000 1.148 279 P CA 0.641 63.740 63.100 -0.002 0.000 0.822 279 P CB 0.391 32.103 31.700 0.018 0.000 0.784 280 L N -0.279 120.947 121.223 0.005 0.000 2.141 280 L HA -0.009 4.330 4.340 -0.001 0.000 0.209 280 L C 2.676 179.400 176.870 -0.244 0.000 1.094 280 L CA 1.398 56.267 54.840 0.050 0.000 0.763 280 L CB -2.003 40.182 42.059 0.210 0.000 0.908 280 L HN -0.066 nan 8.230 nan 0.000 0.437 281 A N -0.928 121.578 122.820 -0.524 0.000 1.877 281 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 281 A C 2.349 179.568 177.584 -0.609 0.000 1.186 281 A CA 1.875 53.286 52.037 -1.045 0.000 0.620 281 A CB -0.836 17.677 19.000 -0.812 0.000 0.822 281 A HN 0.203 nan 8.150 nan 0.000 0.443 282 V N 0.500 120.195 119.914 -0.364 0.000 2.407 282 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 282 V C 2.255 178.239 176.094 -0.182 0.000 1.055 282 V CA 2.464 64.609 62.300 -0.257 0.000 1.049 282 V CB -0.910 30.870 31.823 -0.072 0.000 0.662 282 V HN 0.749 nan 8.190 nan 0.000 0.455 283 D N -0.258 120.053 120.400 -0.149 0.000 2.117 283 D HA -0.179 4.461 4.640 -0.001 0.000 0.198 283 D C 1.966 178.184 176.300 -0.136 0.000 0.982 283 D CA 0.988 54.945 54.000 -0.073 0.000 0.828 283 D CB -0.057 40.785 40.800 0.070 0.000 0.967 283 D HN 0.279 nan 8.370 nan 0.000 0.464 284 L N 0.323 121.325 121.223 -0.369 0.000 2.046 284 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 284 L C 2.044 178.744 176.870 -0.282 0.000 1.077 284 L CA 1.444 55.977 54.840 -0.511 0.000 0.747 284 L CB -0.657 40.898 42.059 -0.841 0.000 0.896 284 L HN 0.220 nan 8.230 nan 0.000 0.432 285 L N -0.575 120.474 121.223 -0.289 0.000 2.043 285 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 285 L C 2.537 179.374 176.870 -0.055 0.000 1.075 285 L CA 1.828 56.567 54.840 -0.169 0.000 0.752 285 L CB -0.546 41.366 42.059 -0.244 0.000 0.891 285 L HN 0.391 nan 8.230 nan 0.000 0.432 286 E N -0.061 119.997 120.200 -0.237 0.000 2.118 286 E HA -0.257 4.093 4.350 -0.001 0.000 0.195 286 E C 2.122 178.566 176.600 -0.259 0.000 0.992 286 E CA 1.244 57.289 56.400 -0.592 0.000 0.804 286 E CB -0.035 29.309 29.700 -0.593 0.000 0.741 286 E HN 0.410 nan 8.360 nan 0.000 0.458 287 K N -0.103 120.213 120.400 -0.140 0.000 2.288 287 K HA 0.003 4.322 4.320 -0.001 0.000 0.201 287 K C 1.930 178.532 176.600 0.005 0.000 1.048 287 K CA 0.919 57.179 56.287 -0.045 0.000 0.956 287 K CB 0.133 32.633 32.500 -0.000 0.000 0.746 287 K HN 0.125 nan 8.250 nan 0.000 0.461 288 M N -0.182 119.409 119.600 -0.015 0.000 2.447 288 M HA 0.040 4.520 4.480 -0.001 0.000 0.266 288 M C 0.577 176.901 176.300 0.041 0.000 1.120 288 M CA 0.802 56.115 55.300 0.021 0.000 1.166 288 M CB 0.354 32.938 32.600 -0.027 0.000 1.349 288 M HN -0.032 nan 8.290 nan 0.000 0.463 289 L N 1.682 122.895 121.223 -0.015 0.000 2.796 289 L HA 0.227 4.566 4.340 -0.001 0.000 0.235 289 L C -0.764 176.259 176.870 0.255 0.000 1.344 289 L CA -0.598 54.185 54.840 -0.095 0.000 1.245 289 L CB -0.276 41.717 42.059 -0.109 0.000 1.556 289 L HN -0.059 nan 8.230 nan 0.000 0.423 290 V N 0.909 121.025 119.914 0.336 0.000 2.394 290 V HA 0.063 4.183 4.120 -0.001 0.000 0.282 290 V C 1.082 177.428 176.094 0.420 0.000 1.031 290 V CA -0.507 61.975 62.300 0.302 0.000 0.881 290 V CB 2.141 34.065 31.823 0.168 0.000 0.982 290 V HN 0.402 nan 8.190 nan 0.000 0.451 291 L N 3.205 124.644 121.223 0.360 0.000 1.990 291 L HA -0.093 4.247 4.340 -0.001 0.000 0.213 291 L C 1.259 178.236 176.870 0.180 0.000 1.072 291 L CA 1.924 56.926 54.840 0.270 0.000 0.755 291 L CB -0.239 41.952 42.059 0.221 0.000 0.889 291 L HN 0.784 nan 8.230 nan 0.000 0.432 292 D N -1.173 119.319 120.400 0.153 0.000 2.343 292 D HA 0.019 4.659 4.640 -0.001 0.000 0.255 292 D C 1.362 177.732 176.300 0.117 0.000 1.187 292 D CA 0.749 54.816 54.000 0.113 0.000 0.875 292 D CB 1.501 42.349 40.800 0.080 0.000 1.136 292 D HN 0.405 nan 8.370 nan 0.000 0.469 293 S N 2.909 118.669 115.700 0.099 0.000 2.399 293 S HA -0.178 4.291 4.470 -0.001 0.000 0.231 293 S C 1.056 175.708 174.600 0.085 0.000 1.022 293 S CA 0.749 59.007 58.200 0.096 0.000 0.983 293 S CB 0.062 63.301 63.200 0.066 0.000 0.803 293 S HN 0.453 nan 8.310 nan 0.000 0.480 294 D N 1.561 122.003 120.400 0.070 0.000 2.371 294 D HA 0.078 4.718 4.640 -0.001 0.000 0.221 294 D C 1.291 177.628 176.300 0.061 0.000 0.986 294 D CA 0.776 54.810 54.000 0.058 0.000 0.899 294 D CB -0.033 40.794 40.800 0.046 0.000 0.902 294 D HN 0.595 nan 8.370 nan 0.000 0.530 295 K N -0.189 120.255 120.400 0.074 0.000 2.374 295 K HA 0.191 4.510 4.320 -0.001 0.000 0.202 295 K C 0.483 177.134 176.600 0.086 0.000 1.040 295 K CA -0.310 56.020 56.287 0.072 0.000 1.085 295 K CB 1.287 33.826 32.500 0.065 0.000 0.873 295 K HN -0.113 nan 8.250 nan 0.000 0.539 296 R N 1.366 121.931 120.500 0.108 0.000 2.539 296 R HA 0.243 4.583 4.340 -0.001 0.000 0.275 296 R C 0.159 176.520 176.300 0.102 0.000 1.077 296 R CA -0.311 55.863 56.100 0.124 0.000 1.097 296 R CB 0.787 31.189 30.300 0.170 0.000 1.018 296 R HN 0.091 nan 8.270 nan 0.000 0.483 297 I N 2.038 122.665 120.570 0.095 0.000 2.752 297 I HA -0.066 4.104 4.170 -0.001 0.000 0.287 297 I C 0.664 176.846 176.117 0.109 0.000 1.188 297 I CA 0.434 61.791 61.300 0.095 0.000 1.427 297 I CB 0.794 38.851 38.000 0.095 0.000 1.365 297 I HN 0.741 nan 8.210 nan 0.000 0.585 298 T N 3.724 118.343 114.554 0.109 0.000 2.816 298 T HA 0.401 4.751 4.350 -0.001 0.000 0.282 298 T C 1.048 175.827 174.700 0.132 0.000 0.993 298 T CA -0.185 61.992 62.100 0.127 0.000 0.994 298 T CB 1.533 70.470 68.868 0.115 0.000 1.025 298 T HN 0.699 nan 8.240 nan 0.000 0.529 299 A N 0.729 123.642 122.820 0.155 0.000 1.933 299 A HA 0.219 4.538 4.320 -0.001 0.000 0.218 299 A C 2.604 180.224 177.584 0.059 0.000 1.175 299 A CA 1.645 53.729 52.037 0.080 0.000 0.628 299 A CB -1.510 17.497 19.000 0.011 0.000 0.814 299 A HN 1.192 nan 8.150 nan 0.000 0.444 300 A N -0.648 122.224 122.820 0.087 0.000 1.898 300 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 300 A C 2.128 179.771 177.584 0.097 0.000 1.181 300 A CA 1.628 53.719 52.037 0.090 0.000 0.620 300 A CB -0.565 18.495 19.000 0.101 0.000 0.819 300 A HN 0.636 nan 8.150 nan 0.000 0.442 301 Q N -0.656 119.205 119.800 0.102 0.000 2.084 301 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 301 Q C 2.433 178.510 176.000 0.129 0.000 0.978 301 Q CA 1.409 57.275 55.803 0.105 0.000 0.844 301 Q CB -0.398 28.401 28.738 0.102 0.000 0.898 301 Q HN 0.681 nan 8.270 nan 0.000 0.426 302 A N 0.872 123.781 122.820 0.148 0.000 1.933 302 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 302 A C 2.050 179.824 177.584 0.316 0.000 1.175 302 A CA 1.092 53.268 52.037 0.233 0.000 0.628 302 A CB -0.686 18.435 19.000 0.201 0.000 0.814 302 A HN 0.304 nan 8.150 nan 0.000 0.444 303 L N -0.925 120.378 121.223 0.134 0.000 2.191 303 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 303 L C 2.780 179.530 176.870 -0.201 0.000 1.103 303 L CA 0.928 55.800 54.840 0.054 0.000 0.769 303 L CB -0.332 41.738 42.059 0.018 0.000 0.908 303 L HN 0.440 nan 8.230 nan 0.000 0.438 304 A N -2.137 120.567 122.820 -0.193 0.000 2.208 304 A HA -0.086 4.234 4.320 -0.001 0.000 0.209 304 A C 1.032 178.609 177.584 -0.011 0.000 1.161 304 A CA 0.020 51.894 52.037 -0.272 0.000 0.782 304 A CB -0.646 18.344 19.000 -0.017 0.000 0.816 304 A HN 0.331 nan 8.150 nan 0.000 0.477 305 H N -0.027 119.079 119.070 0.061 0.000 2.815 305 H HA 0.317 4.873 4.556 -0.001 0.000 0.350 305 H C 1.443 176.797 175.328 0.044 0.000 1.080 305 H CA 0.425 56.511 56.048 0.063 0.000 1.433 305 H CB 1.167 30.973 29.762 0.073 0.000 1.432 305 H HN 0.141 nan 8.280 nan 0.000 0.592 306 A N 5.093 127.774 122.820 -0.231 0.000 1.986 306 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 306 A C 2.036 179.698 177.584 0.130 0.000 1.171 306 A CA 1.486 53.498 52.037 -0.042 0.000 0.640 306 A CB -1.019 17.898 19.000 -0.139 0.000 0.811 306 A HN 0.864 nan 8.150 nan 0.000 0.451 307 Y N -0.356 120.068 120.300 0.207 0.000 2.241 307 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 307 Y C 0.904 176.637 175.900 -0.277 0.000 1.166 307 Y CA 1.482 59.483 58.100 -0.164 0.000 1.203 307 Y CB -0.344 37.806 38.460 -0.517 0.000 0.977 307 Y HN 0.306 nan 8.280 nan 0.000 0.529 308 F N -0.757 119.303 119.950 0.183 0.000 2.660 308 F HA 0.393 4.919 4.527 -0.001 0.000 0.297 308 F C 1.928 177.759 175.800 0.052 0.000 1.132 308 F CA -0.048 58.022 58.000 0.117 0.000 1.372 308 F CB -1.070 38.125 39.000 0.324 0.000 1.003 308 F HN 0.073 nan 8.300 nan 0.000 0.524 309 A N 0.016 122.895 122.820 0.097 0.000 1.927 309 A HA -0.320 4.000 4.320 -0.001 0.000 0.220 309 A C 2.175 179.724 177.584 -0.059 0.000 1.185 309 A CA 2.026 54.090 52.037 0.045 0.000 0.639 309 A CB -0.594 18.402 19.000 -0.006 0.000 0.820 309 A HN 0.396 nan 8.150 nan 0.000 0.451 310 Q N -2.482 117.167 119.800 -0.252 0.000 2.291 310 Q HA -0.080 4.259 4.340 -0.001 0.000 0.205 310 Q C 0.979 176.598 176.000 -0.634 0.000 0.970 310 Q CA 1.395 56.892 55.803 -0.510 0.000 0.876 310 Q CB -0.096 28.143 28.738 -0.830 0.000 0.935 310 Q HN 0.878 nan 8.270 nan 0.000 0.455 311 Y N -2.460 117.761 120.300 -0.131 0.000 2.426 311 Y HA 0.173 4.722 4.550 -0.001 0.000 0.249 311 Y C 0.305 176.003 175.900 -0.336 0.000 1.103 311 Y CA -0.539 57.328 58.100 -0.387 0.000 1.256 311 Y CB 0.156 38.106 38.460 -0.851 0.000 1.208 311 Y HN 0.070 nan 8.280 nan 0.000 0.519 312 H N 1.770 120.834 119.070 -0.009 0.000 2.929 312 H HA 0.118 4.673 4.556 -0.001 0.000 0.317 312 H C -0.851 174.563 175.328 0.143 0.000 1.031 312 H CA 0.495 56.657 56.048 0.189 0.000 1.466 312 H CB 0.615 30.522 29.762 0.242 0.000 1.482 312 H HN 0.103 nan 8.280 nan 0.000 0.561 313 D N 7.670 128.004 120.400 -0.110 0.000 2.323 313 D HA 0.125 4.765 4.640 -0.001 0.000 0.242 313 D C -2.039 174.152 176.300 -0.181 0.000 1.347 313 D CA -1.963 51.928 54.000 -0.182 0.000 0.988 313 D CB 1.584 42.381 40.800 -0.004 0.000 1.314 313 D HN 0.336 nan 8.370 nan 0.000 0.564 314 P HA -0.025 nan 4.420 nan 0.000 0.231 314 P C 0.269 177.571 177.300 0.003 0.000 1.158 314 P CA 0.619 63.664 63.100 -0.092 0.000 0.763 314 P CB 0.546 32.207 31.700 -0.065 0.000 0.805 315 D N -0.774 119.621 120.400 -0.009 0.000 2.349 315 D HA 0.005 4.645 4.640 -0.001 0.000 0.214 315 D C 0.295 176.618 176.300 0.039 0.000 1.063 315 D CA 0.645 54.657 54.000 0.020 0.000 0.847 315 D CB 0.077 40.882 40.800 0.009 0.000 0.933 315 D HN 0.153 nan 8.370 nan 0.000 0.513 316 D N 0.503 120.937 120.400 0.057 0.000 2.992 316 D HA 0.084 4.723 4.640 -0.001 0.000 0.372 316 D C -0.800 175.573 176.300 0.122 0.000 1.374 316 D CA -0.126 53.920 54.000 0.078 0.000 0.769 316 D CB 0.047 40.890 40.800 0.072 0.000 1.215 316 D HN -0.136 nan 8.370 nan 0.000 0.473 317 E N 1.160 121.440 120.200 0.134 0.000 3.386 317 E HA 0.261 4.611 4.350 -0.001 0.000 0.236 317 E C -2.437 174.274 176.600 0.185 0.000 1.227 317 E CA -1.635 54.867 56.400 0.170 0.000 0.970 317 E CB 1.381 31.188 29.700 0.179 0.000 1.343 317 E HN 0.167 nan 8.360 nan 0.000 0.397 318 P HA -0.036 nan 4.420 nan 0.000 0.269 318 P C -0.162 177.332 177.300 0.323 0.000 1.215 318 P CA -0.307 62.936 63.100 0.239 0.000 0.780 318 P CB 0.638 32.473 31.700 0.225 0.000 0.898 319 V N -1.413 118.639 119.914 0.231 0.000 2.966 319 V HA 0.874 4.994 4.120 -0.001 0.000 0.317 319 V C -0.014 176.120 176.094 0.067 0.000 1.070 319 V CA -1.287 61.094 62.300 0.135 0.000 1.008 319 V CB 1.053 32.917 31.823 0.068 0.000 1.070 319 V HN 0.674 nan 8.190 nan 0.000 0.457 320 A N 1.029 123.678 122.820 -0.285 0.000 2.279 320 A HA 0.575 4.894 4.320 -0.001 0.000 0.303 320 A C -0.020 177.520 177.584 -0.073 0.000 1.108 320 A CA -0.629 51.152 52.037 -0.427 0.000 0.830 320 A CB 0.082 18.491 19.000 -0.985 0.000 1.106 320 A HN 0.963 nan 8.150 nan 0.000 0.493 321 D N 1.177 121.577 120.400 0.001 0.000 2.361 321 D HA 0.286 4.925 4.640 -0.001 0.000 0.239 321 D C -2.203 174.226 176.300 0.215 0.000 1.200 321 D CA -0.436 53.622 54.000 0.096 0.000 0.915 321 D CB 0.009 40.863 40.800 0.091 0.000 1.170 321 D HN 0.297 nan 8.370 nan 0.000 0.444 322 P HA 0.033 nan 4.420 nan 0.000 0.271 322 P C -0.922 176.503 177.300 0.208 0.000 1.216 322 P CA -0.120 63.074 63.100 0.157 0.000 0.776 322 P CB 0.179 31.936 31.700 0.094 0.000 0.881 323 Y N 2.088 122.327 120.300 -0.101 0.000 2.356 323 Y HA 0.313 4.863 4.550 -0.001 0.000 0.334 323 Y C -0.381 175.449 175.900 -0.117 0.000 0.958 323 Y CA -1.284 56.611 58.100 -0.342 0.000 1.196 323 Y CB 0.687 38.756 38.460 -0.650 0.000 1.137 323 Y HN 0.242 nan 8.280 nan 0.000 0.485 324 D N 4.717 124.878 120.400 -0.398 0.000 2.344 324 D HA 0.087 4.727 4.640 -0.001 0.000 0.253 324 D C 0.130 176.183 176.300 -0.411 0.000 1.255 324 D CA 0.491 54.315 54.000 -0.294 0.000 0.894 324 D CB 0.874 41.614 40.800 -0.100 0.000 1.067 324 D HN 0.783 nan 8.370 nan 0.000 0.492 325 Q N 1.693 121.290 119.800 -0.338 0.000 2.220 325 Q HA 0.014 4.353 4.340 -0.001 0.000 0.205 325 Q C 1.521 177.314 176.000 -0.346 0.000 0.865 325 Q CA -0.125 55.455 55.803 -0.372 0.000 0.960 325 Q CB 0.395 28.972 28.738 -0.268 0.000 1.097 325 Q HN 0.603 nan 8.270 nan 0.000 0.493 326 S N 0.134 115.755 115.700 -0.132 0.000 2.419 326 S HA -0.203 4.267 4.470 -0.001 0.000 0.235 326 S C 1.671 176.265 174.600 -0.010 0.000 1.019 326 S CA 0.935 59.096 58.200 -0.065 0.000 0.982 326 S CB -0.714 62.487 63.200 0.002 0.000 0.789 326 S HN 0.595 nan 8.310 nan 0.000 0.490 327 F N 2.198 122.205 119.950 0.094 0.000 2.250 327 F HA 0.105 4.631 4.527 -0.001 0.000 0.301 327 F C 2.033 178.008 175.800 0.292 0.000 1.077 327 F CA 1.012 59.159 58.000 0.245 0.000 1.348 327 F CB -0.769 38.511 39.000 0.466 0.000 1.040 327 F HN 0.061 nan 8.300 nan 0.000 0.509 328 E N 0.703 120.538 120.200 -0.608 0.000 2.267 328 E HA -0.128 4.221 4.350 -0.001 0.000 0.197 328 E C 1.848 178.406 176.600 -0.069 0.000 0.998 328 E CA 1.205 57.361 56.400 -0.407 0.000 0.830 328 E CB -0.374 29.009 29.700 -0.528 0.000 0.751 328 E HN 0.499 nan 8.360 nan 0.000 0.491 329 S N 0.014 115.700 115.700 -0.024 0.000 2.540 329 S HA 0.132 4.601 4.470 -0.001 0.000 0.218 329 S C 0.562 175.206 174.600 0.073 0.000 0.977 329 S CA -0.226 57.984 58.200 0.018 0.000 0.918 329 S CB 0.513 63.704 63.200 -0.016 0.000 0.806 329 S HN 0.112 nan 8.310 nan 0.000 0.496 330 R N 1.936 122.527 120.500 0.152 0.000 2.490 330 R HA 0.327 4.667 4.340 -0.001 0.000 0.278 330 R C -0.818 175.576 176.300 0.155 0.000 1.069 330 R CA -0.278 55.884 56.100 0.103 0.000 1.080 330 R CB 0.389 30.703 30.300 0.024 0.000 1.030 330 R HN -0.025 nan 8.270 nan 0.000 0.491 331 D N 3.512 123.934 120.400 0.037 0.000 2.446 331 D HA 0.294 4.934 4.640 -0.001 0.000 0.251 331 D C -1.023 175.245 176.300 -0.053 0.000 1.137 331 D CA -0.309 53.729 54.000 0.064 0.000 0.890 331 D CB 0.339 41.165 40.800 0.043 0.000 1.071 331 D HN 0.314 nan 8.370 nan 0.000 0.528 332 L N 1.644 122.794 121.223 -0.121 0.000 2.279 332 L HA 0.571 4.911 4.340 -0.001 0.000 0.262 332 L C 0.326 177.097 176.870 -0.166 0.000 1.019 332 L CA -1.322 53.306 54.840 -0.353 0.000 0.823 332 L CB 1.382 42.863 42.059 -0.963 0.000 1.358 332 L HN 0.111 nan 8.230 nan 0.000 0.432 333 L N 0.876 121.997 121.223 -0.170 0.000 2.466 333 L HA 0.137 4.477 4.340 -0.001 0.000 0.257 333 L C 1.289 178.186 176.870 0.044 0.000 1.189 333 L CA -0.594 54.223 54.840 -0.039 0.000 0.813 333 L CB 0.426 42.446 42.059 -0.065 0.000 1.118 333 L HN 0.514 nan 8.230 nan 0.000 0.471 334 I N 0.526 121.166 120.570 0.117 0.000 2.163 334 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 334 I C 1.958 178.115 176.117 0.068 0.000 1.085 334 I CA 1.463 62.870 61.300 0.178 0.000 1.347 334 I CB -0.962 37.116 38.000 0.131 0.000 1.044 334 I HN 0.666 nan 8.210 nan 0.000 0.408 335 D N 0.531 120.917 120.400 -0.024 0.000 2.218 335 D HA -0.165 4.474 4.640 -0.001 0.000 0.204 335 D C 2.087 178.320 176.300 -0.113 0.000 0.976 335 D CA 0.918 54.861 54.000 -0.094 0.000 0.853 335 D CB -0.038 40.712 40.800 -0.084 0.000 0.939 335 D HN 0.516 nan 8.370 nan 0.000 0.481 336 E N -0.461 119.657 120.200 -0.137 0.000 2.076 336 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 336 E C 2.070 178.532 176.600 -0.230 0.000 0.979 336 E CA 0.393 56.657 56.400 -0.227 0.000 0.807 336 E CB -0.106 29.390 29.700 -0.341 0.000 0.761 336 E HN 0.395 nan 8.360 nan 0.000 0.454 337 W N 1.828 123.057 121.300 -0.118 0.000 2.358 337 W HA -0.134 4.525 4.660 -0.001 0.000 0.303 337 W C 2.510 178.975 176.519 -0.089 0.000 1.208 337 W CA 0.676 57.949 57.345 -0.119 0.000 1.274 337 W CB 0.111 29.571 29.460 0.001 0.000 1.138 337 W HN -0.004 nan 8.180 nan 0.000 0.515 338 K N 0.124 120.515 120.400 -0.014 0.000 2.057 338 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 338 K C 2.292 178.871 176.600 -0.035 0.000 1.049 338 K CA 1.747 57.768 56.287 -0.445 0.000 0.931 338 K CB -0.512 31.438 32.500 -0.916 0.000 0.714 338 K HN -0.045 nan 8.250 nan 0.000 0.440 339 S N 0.308 115.991 115.700 -0.029 0.000 2.368 339 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 339 S C 1.872 176.537 174.600 0.108 0.000 1.030 339 S CA 0.843 59.066 58.200 0.039 0.000 0.999 339 S CB -0.222 62.959 63.200 -0.033 0.000 0.844 339 S HN 0.274 nan 8.310 nan 0.000 0.459 340 L N 1.628 122.882 121.223 0.053 0.000 2.042 340 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 340 L C 2.642 179.699 176.870 0.311 0.000 1.076 340 L CA 1.995 56.877 54.840 0.071 0.000 0.749 340 L CB -1.880 40.032 42.059 -0.246 0.000 0.893 340 L HN 0.337 nan 8.230 nan 0.000 0.432 341 T N -1.939 112.866 114.554 0.418 0.000 2.746 341 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 341 T C 1.762 176.641 174.700 0.297 0.000 1.039 341 T CA 1.413 63.814 62.100 0.501 0.000 1.142 341 T CB -0.433 68.842 68.868 0.678 0.000 0.866 341 T HN 0.270 nan 8.240 nan 0.000 0.444 342 Y N 2.322 122.657 120.300 0.058 0.000 2.181 342 Y HA -0.160 4.390 4.550 -0.001 0.000 0.288 342 Y C 1.968 177.776 175.900 -0.152 0.000 1.146 342 Y CA 1.287 59.184 58.100 -0.338 0.000 1.164 342 Y CB -0.437 37.761 38.460 -0.438 0.000 0.982 342 Y HN 0.138 nan 8.280 nan 0.000 0.515 343 D N -0.075 120.313 120.400 -0.020 0.000 2.144 343 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 343 D C 1.962 178.232 176.300 -0.050 0.000 0.984 343 D CA 1.440 55.407 54.000 -0.054 0.000 0.834 343 D CB -0.166 40.663 40.800 0.048 0.000 0.955 343 D HN 0.454 nan 8.370 nan 0.000 0.465 344 E N 0.240 120.459 120.200 0.030 0.000 2.208 344 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 344 E C 2.297 178.906 176.600 0.015 0.000 0.988 344 E CA 0.141 56.569 56.400 0.047 0.000 0.828 344 E CB 0.114 29.856 29.700 0.070 0.000 0.763 344 E HN 0.180 nan 8.360 nan 0.000 0.478 345 V N 1.704 121.574 119.914 -0.073 0.000 2.323 345 V HA -0.198 3.922 4.120 -0.001 0.000 0.244 345 V C 2.304 178.354 176.094 -0.074 0.000 1.041 345 V CA 1.048 63.291 62.300 -0.094 0.000 1.025 345 V CB -0.268 31.436 31.823 -0.199 0.000 0.656 345 V HN 0.212 nan 8.190 nan 0.000 0.451 346 I N 1.230 121.668 120.570 -0.221 0.000 2.315 346 I HA -0.134 4.035 4.170 -0.001 0.000 0.248 346 I C 2.473 178.572 176.117 -0.029 0.000 1.117 346 I CA 2.039 63.236 61.300 -0.173 0.000 1.404 346 I CB -1.307 36.517 38.000 -0.294 0.000 1.071 346 I HN 0.524 nan 8.210 nan 0.000 0.419 347 S N 0.308 116.009 115.700 0.001 0.000 2.603 347 S HA -0.039 4.431 4.470 -0.001 0.000 0.220 347 S C 0.727 175.377 174.600 0.082 0.000 0.967 347 S CA -0.419 57.801 58.200 0.032 0.000 0.920 347 S CB -0.960 62.257 63.200 0.030 0.000 0.773 347 S HN 0.256 nan 8.310 nan 0.000 0.529 348 F N 3.194 123.131 119.950 -0.021 0.000 2.578 348 F HA 0.394 4.921 4.527 -0.001 0.000 0.381 348 F C -0.394 175.410 175.800 0.006 0.000 1.069 348 F CA -0.519 57.480 58.000 -0.001 0.000 1.231 348 F CB 0.564 39.570 39.000 0.011 0.000 1.086 348 F HN -0.076 nan 8.300 nan 0.000 0.564 349 V N 8.397 127.867 119.914 -0.740 0.000 2.384 349 V HA 0.348 4.467 4.120 -0.001 0.000 0.287 349 V C -1.999 173.437 176.094 -1.097 0.000 1.020 349 V CA -1.741 60.154 62.300 -0.675 0.000 0.850 349 V CB 1.207 32.836 31.823 -0.323 0.000 0.987 349 V HN 0.678 nan 8.190 nan 0.000 0.436 350 P HA 0.322 nan 4.420 nan 0.000 0.272 350 P C -2.476 174.682 177.300 -0.235 0.000 1.240 350 P CA -1.004 61.813 63.100 -0.472 0.000 0.791 350 P CB -0.093 31.552 31.700 -0.091 0.000 0.978 351 P HA 0.285 nan 4.420 nan 0.000 0.276 351 P C -2.347 174.922 177.300 -0.051 0.000 1.252 351 P CA -1.315 61.748 63.100 -0.063 0.000 0.802 351 P CB -0.942 30.749 31.700 -0.016 0.000 1.035 352 P HA 0.137 nan 4.420 nan 0.000 0.274 352 P C -0.228 177.051 177.300 -0.036 0.000 1.231 352 P CA -0.225 62.850 63.100 -0.042 0.000 0.790 352 P CB 0.081 31.758 31.700 -0.039 0.000 0.951 353 L N 0.325 121.527 121.223 -0.035 0.000 2.623 353 L HA 0.308 4.647 4.340 -0.001 0.000 0.281 353 L C 1.094 177.944 176.870 -0.032 0.000 1.150 353 L CA 0.558 55.377 54.840 -0.035 0.000 0.965 353 L CB -1.931 nan 42.059 nan 0.000 1.303 353 L HN 0.675 nan 8.230 nan 0.000 0.467 354 D N 2.410 122.789 120.400 -0.034 0.000 2.745 354 D HA 0.603 5.242 4.640 -0.001 0.000 0.229 354 D C 0.672 176.958 176.300 -0.024 0.000 1.088 354 D CA 1.870 55.852 54.000 -0.030 0.000 1.054 354 D CB -0.456 40.325 40.800 -0.032 0.000 1.132 354 D HN 2.444 nan 8.370 nan 0.000 0.464 355 Q N 0.000 119.787 119.800 -0.021 0.000 2.315 355 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 355 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 355 Q CB 0.000 nan 28.738 nan 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481