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 1yp3_1_C DATA FIRST_RESID 10 DATA SEQUENCE QTCLDPDASR SVLGIILGGG AGTRLYPLTK KRAKPAVPLG ANYRLIDIPV DATA SEQUENCE SNCLNSNISK IYVLTQFNSA SLNRHLSRAY ASXXXXXXXE GFVEVLAAQQ DATA SEQUENCE SPENPDWFQG TADAVRQYLW LFEEHTVLEY LILAGDHLYR MDYEKFIQAH DATA SEQUENCE RETDADITVA ALPMDEKRAT AFGLMKIDEE GRIIEFAEKP QGEQLQAMKV DATA SEQUENCE DTTILGLDDK RAKEMPFIAS MGIYVISKDV MLNLLRDKFP GANDFGSEVI DATA SEQUENCE PGATSLGMRV QAYLYDGYWE DIGTIEAFYN ANLGITKKPV PDFSFYDRSA DATA SEQUENCE PIYTQPRYLP PSKMLDADVT DSVIGEGCVI KNCKIHHSVV GLRSCISEGA DATA SEQUENCE IIEDSLLMGA DYYETDADRK LLAAKGSVPI GIGKNCHIKR AIIDKNARIG DATA SEQUENCE DNVKIINKDN VQEAARETDG YFIKSGIVTV IKDALIPSGI II 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.013 176.000 0.022 0.000 1.003 10 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 10 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 11 T N -0.624 113.946 114.554 0.027 0.000 2.876 11 T HA 0.805 5.155 4.350 -0.000 0.000 0.289 11 T C 0.016 174.736 174.700 0.033 0.000 1.014 11 T CA -0.224 61.893 62.100 0.029 0.000 0.986 11 T CB 1.720 70.607 68.868 0.032 0.000 1.021 11 T HN 0.572 nan 8.240 nan 0.000 0.458 12 C N 1.804 121.121 119.300 0.029 0.000 3.236 12 C HA 0.813 5.273 4.460 -0.000 0.000 0.312 12 C C -0.163 174.842 174.990 0.026 0.000 1.374 12 C CA -1.413 57.623 59.018 0.030 0.000 1.455 12 C CB 0.167 27.923 27.740 0.026 0.000 1.834 12 C HN 0.873 nan 8.230 nan 0.000 0.460 13 L N 2.100 123.338 121.223 0.026 0.000 2.482 13 L HA 0.379 4.719 4.340 -0.000 0.000 0.273 13 L C 0.205 177.085 176.870 0.016 0.000 1.228 13 L CA 1.623 56.475 54.840 0.019 0.000 0.827 13 L CB -0.109 41.959 42.059 0.017 0.000 1.099 13 L HN 0.929 nan 8.230 nan 0.000 0.494 14 D N 1.737 122.144 120.400 0.013 0.000 2.333 14 D HA 0.225 4.865 4.640 -0.000 0.000 0.225 14 D C -2.239 174.066 176.300 0.009 0.000 1.345 14 D CA -0.633 53.374 54.000 0.011 0.000 0.971 14 D CB 1.659 42.466 40.800 0.012 0.000 1.451 14 D HN 0.376 nan 8.370 nan 0.000 0.561 15 P HA 0.148 nan 4.420 nan 0.000 0.272 15 P C -0.288 177.017 177.300 0.008 0.000 1.248 15 P CA -0.122 62.984 63.100 0.009 0.000 0.799 15 P CB 0.790 32.495 31.700 0.010 0.000 0.997 16 D N -1.468 118.937 120.400 0.009 0.000 2.329 16 D HA 0.213 4.853 4.640 -0.000 0.000 0.246 16 D C 1.140 177.441 176.300 0.002 0.000 1.111 16 D CA -0.361 53.644 54.000 0.009 0.000 0.941 16 D CB 0.486 41.292 40.800 0.010 0.000 1.169 16 D HN 0.377 nan 8.370 nan 0.000 0.441 17 A N 1.603 124.425 122.820 0.004 0.000 1.958 17 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 17 A C 2.196 179.766 177.584 -0.022 0.000 1.178 17 A CA 2.696 54.729 52.037 -0.006 0.000 0.642 17 A CB -1.143 17.864 19.000 0.011 0.000 0.816 17 A HN 0.652 nan 8.150 nan 0.000 0.453 18 S N -0.335 115.354 115.700 -0.019 0.000 2.368 18 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 18 S C 2.090 176.671 174.600 -0.031 0.000 1.044 18 S CA 1.969 60.148 58.200 -0.034 0.000 1.062 18 S CB -0.297 62.890 63.200 -0.021 0.000 0.931 18 S HN 0.701 nan 8.310 nan 0.000 0.440 19 R N 0.259 120.754 120.500 -0.008 0.000 2.223 19 R HA 0.173 4.513 4.340 -0.000 0.000 0.198 19 R C 2.243 178.551 176.300 0.013 0.000 0.984 19 R CA 1.009 57.116 56.100 0.011 0.000 1.018 19 R CB -0.105 30.208 30.300 0.022 0.000 0.945 19 R HN 0.581 nan 8.270 nan 0.000 0.479 20 S N -0.694 115.003 115.700 -0.004 0.000 2.539 20 S HA 0.206 4.676 4.470 -0.000 0.000 0.221 20 S C 0.360 174.938 174.600 -0.037 0.000 0.987 20 S CA -0.514 57.678 58.200 -0.012 0.000 0.929 20 S CB 0.712 63.906 63.200 -0.011 0.000 0.832 20 S HN -0.095 nan 8.310 nan 0.000 0.492 21 V N 2.454 122.341 119.914 -0.044 0.000 2.531 21 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 21 V C -0.945 175.106 176.094 -0.071 0.000 1.034 21 V CA -0.826 61.436 62.300 -0.063 0.000 0.865 21 V CB 1.660 33.443 31.823 -0.066 0.000 0.995 21 V HN 0.453 nan 8.190 nan 0.000 0.424 22 L N 4.402 125.608 121.223 -0.029 0.000 2.307 22 L HA 0.916 5.256 4.340 -0.000 0.000 0.284 22 L C 0.478 177.300 176.870 -0.080 0.000 1.023 22 L CA 0.237 55.050 54.840 -0.044 0.000 0.810 22 L CB 1.536 43.676 42.059 0.136 0.000 1.231 22 L HN 0.710 nan 8.230 nan 0.000 0.423 23 G N 6.183 114.875 108.800 -0.180 0.000 2.322 23 G HA2 0.584 4.544 3.960 -0.000 0.000 0.309 23 G HA3 0.584 4.544 3.960 -0.000 0.000 0.309 23 G C -0.794 173.995 174.900 -0.185 0.000 1.121 23 G CA -0.429 44.557 45.100 -0.191 0.000 0.886 23 G HN 0.614 nan 8.290 nan 0.000 0.447 24 I N 3.313 123.743 120.570 -0.232 0.000 2.410 24 I HA 0.342 4.511 4.170 -0.000 0.000 0.286 24 I C -0.320 175.673 176.117 -0.208 0.000 1.009 24 I CA -0.519 60.611 61.300 -0.282 0.000 1.111 24 I CB 1.739 39.377 38.000 -0.603 0.000 1.262 24 I HN 0.202 nan 8.210 nan 0.000 0.443 25 I N 6.638 127.126 120.570 -0.136 0.000 2.460 25 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 25 I C -0.404 175.650 176.117 -0.104 0.000 0.989 25 I CA -0.785 60.447 61.300 -0.113 0.000 1.173 25 I CB 1.992 39.940 38.000 -0.086 0.000 1.338 25 I HN 0.374 nan 8.210 nan 0.000 0.456 26 L N 5.333 126.495 121.223 -0.101 0.000 2.360 26 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 26 L C 1.413 178.228 176.870 -0.092 0.000 1.066 26 L CA -0.172 54.614 54.840 -0.090 0.000 0.929 26 L CB 0.975 42.992 42.059 -0.071 0.000 1.306 26 L HN 0.849 nan 8.230 nan 0.000 0.434 27 G N 1.461 110.205 108.800 -0.093 0.000 2.432 27 G HA2 0.285 4.245 3.960 -0.000 0.000 0.219 27 G HA3 0.285 4.245 3.960 -0.000 0.000 0.219 27 G C 0.694 175.530 174.900 -0.106 0.000 1.135 27 G CA 0.818 45.855 45.100 -0.104 0.000 0.767 27 G HN 0.760 nan 8.290 nan 0.000 0.550 28 G N -2.816 105.929 108.800 -0.092 0.000 2.353 28 G HA2 0.525 4.485 3.960 -0.000 0.000 0.308 28 G HA3 0.525 4.485 3.960 -0.000 0.000 0.308 28 G C 0.118 174.989 174.900 -0.048 0.000 1.418 28 G CA -0.155 44.906 45.100 -0.066 0.000 0.966 28 G HN 0.753 nan 8.290 nan 0.000 0.638 29 G N -0.661 108.124 108.800 -0.025 0.000 3.329 29 G HA2 0.641 4.601 3.960 -0.000 0.000 0.180 29 G HA3 0.641 4.601 3.960 -0.000 0.000 0.180 29 G C 1.585 176.519 174.900 0.056 0.000 1.640 29 G CA 0.975 46.040 45.100 -0.058 0.000 1.018 29 G HN 1.837 nan 8.290 nan 0.000 0.581 30 A N -0.811 121.986 122.820 -0.038 0.000 2.235 30 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 30 A C 1.937 179.550 177.584 0.048 0.000 1.172 30 A CA 1.410 53.400 52.037 -0.078 0.000 0.786 30 A CB -0.898 17.964 19.000 -0.230 0.000 0.804 30 A HN 2.179 nan 8.150 nan 0.000 0.479 31 G N -0.401 108.458 108.800 0.097 0.000 2.258 31 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.274 31 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.274 31 G C 0.917 175.843 174.900 0.044 0.000 1.021 31 G CA 1.372 46.525 45.100 0.087 0.000 0.798 31 G HN 1.115 nan 8.290 nan 0.000 0.507 32 T N -2.223 112.323 114.554 -0.014 0.000 2.946 32 T HA -0.063 4.287 4.350 -0.000 0.000 0.271 32 T C 2.230 176.925 174.700 -0.010 0.000 1.104 32 T CA 1.387 63.451 62.100 -0.059 0.000 1.114 32 T CB -0.024 68.799 68.868 -0.075 0.000 0.867 32 T HN 0.370 nan 8.240 nan 0.000 0.513 33 R N 0.707 121.211 120.500 0.006 0.000 2.080 33 R HA 0.311 4.651 4.340 -0.000 0.000 0.222 33 R C 2.093 178.390 176.300 -0.005 0.000 1.107 33 R CA 0.594 56.698 56.100 0.007 0.000 0.980 33 R CB -0.658 29.645 30.300 0.006 0.000 0.879 33 R HN 0.419 nan 8.270 nan 0.000 0.439 34 L N 0.665 121.868 121.223 -0.032 0.000 2.629 34 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 34 L C 0.098 176.901 176.870 -0.113 0.000 1.151 34 L CA -0.423 54.352 54.840 -0.109 0.000 0.924 34 L CB -0.290 41.643 42.059 -0.209 0.000 1.137 34 L HN 0.030 nan 8.230 nan 0.000 0.457 35 Y N 2.921 123.096 120.300 -0.209 0.000 2.683 35 Y HA 0.003 4.553 4.550 -0.000 0.000 0.340 35 Y C -1.282 174.363 175.900 -0.425 0.000 1.245 35 Y CA -1.574 56.334 58.100 -0.321 0.000 1.485 35 Y CB 0.663 38.912 38.460 -0.353 0.000 1.328 35 Y HN -0.013 nan 8.280 nan 0.000 0.603 36 P HA 0.055 nan 4.420 nan 0.000 0.262 36 P C 0.908 177.810 177.300 -0.664 0.000 1.304 36 P CA 0.503 62.795 63.100 -1.346 0.000 0.859 36 P CB 0.217 31.121 31.700 -1.327 0.000 1.310 37 L N 0.454 121.434 121.223 -0.406 0.000 2.265 37 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 37 L C 2.032 178.777 176.870 -0.210 0.000 1.117 37 L CA 2.069 56.743 54.840 -0.277 0.000 0.782 37 L CB -1.198 40.668 42.059 -0.322 0.000 0.914 37 L HN 0.140 nan 8.230 nan 0.000 0.441 38 T N -4.098 110.352 114.554 -0.173 0.000 3.086 38 T HA 0.002 4.352 4.350 -0.000 0.000 0.250 38 T C 0.804 175.564 174.700 0.099 0.000 1.074 38 T CA -0.384 61.723 62.100 0.011 0.000 0.988 38 T CB -0.077 68.865 68.868 0.123 0.000 0.988 38 T HN 0.063 nan 8.240 nan 0.000 0.530 39 K N 2.311 122.640 120.400 -0.117 0.000 2.366 39 K HA 0.031 4.351 4.320 -0.000 0.000 0.279 39 K C -0.027 176.613 176.600 0.065 0.000 1.098 39 K CA 0.215 56.484 56.287 -0.030 0.000 1.087 39 K CB -0.200 32.104 32.500 -0.327 0.000 0.901 39 K HN 0.199 nan 8.250 nan 0.000 0.463 40 K N 1.021 121.515 120.400 0.156 0.000 3.281 40 K HA -0.240 4.080 4.320 -0.000 0.000 0.295 40 K C -0.550 176.187 176.600 0.229 0.000 1.233 40 K CA 1.216 57.611 56.287 0.180 0.000 0.866 40 K CB -0.933 31.626 32.500 0.099 0.000 1.265 40 K HN 0.698 nan 8.250 nan 0.000 0.482 41 R N 0.041 120.702 120.500 0.270 0.000 2.500 41 R HA 0.564 4.904 4.340 -0.000 0.000 0.299 41 R C -0.677 175.612 176.300 -0.019 0.000 1.038 41 R CA 0.033 56.194 56.100 0.103 0.000 0.903 41 R CB 1.228 31.534 30.300 0.010 0.000 1.177 41 R HN 0.181 nan 8.270 nan 0.000 0.455 42 A N 3.548 126.124 122.820 -0.407 0.000 2.561 42 A HA -0.016 4.304 4.320 -0.000 0.000 0.234 42 A C 1.071 178.430 177.584 -0.376 0.000 1.055 42 A CA 0.210 51.714 52.037 -0.889 0.000 0.756 42 A CB 0.397 18.927 19.000 -0.784 0.000 0.986 42 A HN 1.003 nan 8.150 nan 0.000 0.505 43 K N 2.352 122.572 120.400 -0.299 0.000 2.059 43 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 43 K C -1.059 175.452 176.600 -0.149 0.000 1.050 43 K CA 2.495 58.685 56.287 -0.162 0.000 0.927 43 K CB -0.990 31.441 32.500 -0.116 0.000 0.714 43 K HN 0.574 nan 8.250 nan 0.000 0.447 44 P HA -0.181 nan 4.420 nan 0.000 0.218 44 P C 0.477 177.714 177.300 -0.104 0.000 1.146 44 P CA 1.788 64.823 63.100 -0.109 0.000 0.813 44 P CB -0.034 31.604 31.700 -0.103 0.000 0.778 45 A N -1.088 121.653 122.820 -0.132 0.000 2.021 45 A HA 0.032 4.351 4.320 -0.000 0.000 0.216 45 A C 0.895 178.411 177.584 -0.113 0.000 1.163 45 A CA 0.145 52.102 52.037 -0.134 0.000 0.676 45 A CB -1.010 17.919 19.000 -0.119 0.000 0.818 45 A HN -0.018 nan 8.150 nan 0.000 0.453 46 V N 1.991 121.845 119.914 -0.100 0.000 2.742 46 V HA -0.031 4.089 4.120 -0.000 0.000 0.302 46 V C -2.254 173.843 176.094 0.003 0.000 1.133 46 V CA -0.379 61.873 62.300 -0.082 0.000 1.284 46 V CB -0.268 31.459 31.823 -0.158 0.000 0.850 46 V HN 0.284 nan 8.190 nan 0.000 0.494 47 P HA 0.242 nan 4.420 nan 0.000 0.264 47 P C -0.688 176.744 177.300 0.222 0.000 1.193 47 P CA 0.020 63.169 63.100 0.083 0.000 0.763 47 P CB 0.584 32.316 31.700 0.054 0.000 0.810 48 L N 2.706 124.031 121.223 0.170 0.000 2.422 48 L HA 0.673 5.013 4.340 -0.000 0.000 0.264 48 L C 0.646 177.534 176.870 0.029 0.000 0.984 48 L CA -0.042 54.894 54.840 0.161 0.000 0.819 48 L CB 1.470 43.670 42.059 0.235 0.000 1.330 48 L HN 0.595 nan 8.230 nan 0.000 0.410 49 G N 3.842 112.580 108.800 -0.103 0.000 2.390 49 G HA2 0.055 4.015 3.960 -0.000 0.000 0.299 49 G HA3 0.055 4.015 3.960 -0.000 0.000 0.299 49 G C 1.034 175.841 174.900 -0.154 0.000 1.002 49 G CA 1.294 46.244 45.100 -0.250 0.000 0.979 49 G HN 2.238 nan 8.290 nan 0.000 0.513 50 A N -1.396 121.366 122.820 -0.095 0.000 2.617 50 A HA -0.349 3.971 4.320 -0.000 0.000 0.236 50 A C 1.449 178.954 177.584 -0.133 0.000 0.551 50 A CA 2.392 54.371 52.037 -0.097 0.000 1.144 50 A CB -1.525 17.413 19.000 -0.104 0.000 1.384 50 A HN 1.368 nan 8.150 nan 0.000 0.694 51 N N -2.188 116.382 118.700 -0.218 0.000 2.238 51 N HA 0.468 5.208 4.740 -0.000 0.000 0.235 51 N C -0.537 174.635 175.510 -0.563 0.000 1.209 51 N CA 0.068 52.871 53.050 -0.412 0.000 0.879 51 N CB 0.642 38.783 38.487 -0.576 0.000 1.136 51 N HN 0.641 nan 8.380 nan 0.000 0.517 52 Y N -0.061 120.173 120.300 -0.110 0.000 2.805 52 Y HA 0.556 5.106 4.550 -0.000 0.000 0.323 52 Y C -0.158 175.729 175.900 -0.022 0.000 1.279 52 Y CA -1.063 57.026 58.100 -0.018 0.000 1.103 52 Y CB 1.147 39.616 38.460 0.014 0.000 1.324 52 Y HN -0.323 nan 8.280 nan 0.000 0.498 53 R N 0.231 120.843 120.500 0.187 0.000 2.795 53 R HA 0.464 4.804 4.340 -0.000 0.000 0.275 53 R C 0.436 176.799 176.300 0.106 0.000 0.981 53 R CA -0.791 55.327 56.100 0.030 0.000 0.917 53 R CB 1.980 32.125 30.300 -0.258 0.000 1.202 53 R HN 0.622 nan 8.270 nan 0.000 0.469 54 L N 1.349 122.625 121.223 0.088 0.000 2.034 54 L HA -0.298 4.042 4.340 -0.000 0.000 0.217 54 L C 2.281 179.182 176.870 0.051 0.000 1.077 54 L CA 1.563 56.452 54.840 0.081 0.000 0.769 54 L CB -0.507 41.576 42.059 0.041 0.000 0.890 54 L HN 0.640 nan 8.230 nan 0.000 0.435 55 I N 0.398 120.985 120.570 0.028 0.000 2.502 55 I HA -0.315 3.855 4.170 -0.000 0.000 0.258 55 I C 1.887 178.076 176.117 0.119 0.000 1.172 55 I CA 1.622 62.950 61.300 0.046 0.000 1.430 55 I CB -0.544 37.487 38.000 0.051 0.000 1.086 55 I HN 0.248 nan 8.210 nan 0.000 0.440 56 D N 0.267 120.794 120.400 0.211 0.000 2.219 56 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 56 D C 2.254 178.646 176.300 0.153 0.000 0.970 56 D CA 0.975 55.167 54.000 0.320 0.000 0.851 56 D CB -0.016 41.071 40.800 0.478 0.000 0.943 56 D HN 0.322 nan 8.370 nan 0.000 0.488 57 I N 1.959 122.557 120.570 0.046 0.000 2.113 57 I HA -0.162 4.008 4.170 -0.000 0.000 0.238 57 I C -0.503 175.542 176.117 -0.119 0.000 1.070 57 I CA 1.283 62.520 61.300 -0.104 0.000 1.332 57 I CB -2.496 35.381 38.000 -0.205 0.000 1.044 57 I HN 0.014 nan 8.210 nan 0.000 0.402 58 P HA -0.068 nan 4.420 nan 0.000 0.215 58 P C 2.161 179.457 177.300 -0.008 0.000 1.157 58 P CA 1.337 64.426 63.100 -0.020 0.000 0.863 58 P CB -0.038 31.655 31.700 -0.011 0.000 0.787 59 V N 0.834 120.713 119.914 -0.058 0.000 2.287 59 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 59 V C 2.764 178.805 176.094 -0.088 0.000 1.053 59 V CA 2.504 64.707 62.300 -0.161 0.000 1.027 59 V CB -1.665 29.925 31.823 -0.387 0.000 0.646 59 V HN 0.163 nan 8.190 nan 0.000 0.447 60 S N 0.319 116.029 115.700 0.018 0.000 2.382 60 S HA -0.183 4.286 4.470 -0.000 0.000 0.228 60 S C 1.900 176.521 174.600 0.035 0.000 1.027 60 S CA 1.361 59.636 58.200 0.124 0.000 0.991 60 S CB -0.471 62.773 63.200 0.073 0.000 0.823 60 S HN 0.600 nan 8.310 nan 0.000 0.469 61 N N 1.043 119.724 118.700 -0.031 0.000 2.120 61 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 61 N C 1.818 177.371 175.510 0.071 0.000 1.024 61 N CA 0.971 53.962 53.050 -0.097 0.000 0.852 61 N CB -0.697 37.675 38.487 -0.192 0.000 1.003 61 N HN 0.378 nan 8.380 nan 0.000 0.424 62 C N 1.019 120.443 119.300 0.206 0.000 2.455 62 C HA -0.032 4.428 4.460 -0.000 0.000 0.281 62 C C 2.863 177.907 174.990 0.090 0.000 1.237 62 C CA 0.238 59.373 59.018 0.194 0.000 1.726 62 C CB -1.270 26.488 27.740 0.031 0.000 2.068 62 C HN 0.418 nan 8.230 nan 0.000 0.466 63 L N 0.987 122.234 121.223 0.040 0.000 1.997 63 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 63 L C 2.073 178.999 176.870 0.092 0.000 1.074 63 L CA 2.109 56.978 54.840 0.048 0.000 0.763 63 L CB -0.941 41.167 42.059 0.081 0.000 0.890 63 L HN 0.525 nan 8.230 nan 0.000 0.434 64 N N -1.113 117.661 118.700 0.124 0.000 2.520 64 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 64 N C 1.346 176.877 175.510 0.034 0.000 1.068 64 N CA 0.649 53.748 53.050 0.081 0.000 0.911 64 N CB 0.105 38.605 38.487 0.021 0.000 0.961 64 N HN 0.172 nan 8.380 nan 0.000 0.446 65 S N 0.145 115.875 115.700 0.051 0.000 2.556 65 S HA 0.090 4.560 4.470 -0.000 0.000 0.216 65 S C 0.349 174.995 174.600 0.077 0.000 0.970 65 S CA -0.262 57.983 58.200 0.075 0.000 0.912 65 S CB 0.101 63.407 63.200 0.177 0.000 0.790 65 S HN 0.417 nan 8.310 nan 0.000 0.504 66 N N 0.638 119.369 118.700 0.051 0.000 2.926 66 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 66 N C -0.871 174.640 175.510 0.003 0.000 1.100 66 N CA 0.347 53.412 53.050 0.025 0.000 0.777 66 N CB -1.664 36.839 38.487 0.026 0.000 1.112 66 N HN 0.403 nan 8.380 nan 0.000 0.552 67 I N 1.160 121.729 120.570 -0.002 0.000 2.330 67 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 67 I C 1.339 177.379 176.117 -0.128 0.000 1.025 67 I CA -0.108 61.158 61.300 -0.058 0.000 1.197 67 I CB 1.195 39.170 38.000 -0.042 0.000 1.358 67 I HN 0.315 nan 8.210 nan 0.000 0.467 68 S N 4.328 119.930 115.700 -0.163 0.000 2.486 68 S HA 0.120 4.590 4.470 -0.000 0.000 0.220 68 S C 0.730 175.069 174.600 -0.435 0.000 1.011 68 S CA -0.030 58.037 58.200 -0.222 0.000 0.921 68 S CB -0.047 63.067 63.200 -0.143 0.000 0.785 68 S HN 0.518 nan 8.310 nan 0.000 0.517 69 K N 1.754 121.832 120.400 -0.537 0.000 2.266 69 K HA 0.536 4.856 4.320 -0.000 0.000 0.274 69 K C -1.152 174.871 176.600 -0.961 0.000 1.090 69 K CA -0.020 55.624 56.287 -1.072 0.000 0.925 69 K CB 0.724 32.787 32.500 -0.728 0.000 1.225 69 K HN 0.340 nan 8.250 nan 0.000 0.458 70 I N 2.765 122.667 120.570 -1.113 0.000 2.498 70 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 70 I C -0.826 175.021 176.117 -0.451 0.000 1.032 70 I CA -1.082 59.862 61.300 -0.592 0.000 1.073 70 I CB 1.309 39.079 38.000 -0.384 0.000 1.251 70 I HN 0.432 nan 8.210 nan 0.000 0.426 71 Y N 4.152 124.414 120.300 -0.062 0.000 2.468 71 Y HA 0.637 5.186 4.550 -0.000 0.000 0.342 71 Y C -0.348 175.525 175.900 -0.045 0.000 1.021 71 Y CA -1.035 57.099 58.100 0.056 0.000 1.079 71 Y CB 2.462 41.015 38.460 0.154 0.000 1.226 71 Y HN 0.136 nan 8.280 nan 0.000 0.460 72 V N 4.826 124.821 119.914 0.136 0.000 2.407 72 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 72 V C -0.780 175.293 176.094 -0.035 0.000 1.018 72 V CA -0.778 61.532 62.300 0.016 0.000 0.842 72 V CB 1.169 32.991 31.823 -0.001 0.000 0.996 72 V HN 0.450 nan 8.190 nan 0.000 0.426 73 L N 3.942 125.126 121.223 -0.065 0.000 2.350 73 L HA 0.780 5.120 4.340 -0.000 0.000 0.275 73 L C 0.358 177.175 176.870 -0.089 0.000 1.099 73 L CA 0.645 55.429 54.840 -0.095 0.000 0.808 73 L CB 1.463 43.477 42.059 -0.074 0.000 1.149 73 L HN 0.826 nan 8.230 nan 0.000 0.442 74 T N 1.569 116.073 114.554 -0.083 0.000 3.579 74 T HA 0.138 4.488 4.350 -0.000 0.000 0.360 74 T C 0.428 175.101 174.700 -0.044 0.000 1.285 74 T CA -0.474 61.565 62.100 -0.100 0.000 1.127 74 T CB 0.824 69.586 68.868 -0.177 0.000 1.244 74 T HN 0.712 nan 8.240 nan 0.000 0.476 75 Q N 2.660 122.449 119.800 -0.019 0.000 2.096 75 Q HA -0.027 4.313 4.340 -0.000 0.000 0.208 75 Q C 0.462 176.560 176.000 0.163 0.000 0.993 75 Q CA 1.975 57.787 55.803 0.016 0.000 0.862 75 Q CB -0.003 28.665 28.738 -0.117 0.000 0.915 75 Q HN 0.731 nan 8.270 nan 0.000 0.416 76 F N -2.356 117.545 119.950 -0.081 0.000 2.746 76 F HA 0.661 5.188 4.527 -0.000 0.000 0.378 76 F C -0.175 175.622 175.800 -0.005 0.000 1.165 76 F CA -1.546 56.438 58.000 -0.027 0.000 1.089 76 F CB 0.785 39.760 39.000 -0.042 0.000 1.439 76 F HN -0.267 nan 8.300 nan 0.000 0.516 77 N N -0.778 117.962 118.700 0.066 0.000 2.761 77 N HA 0.678 5.418 4.740 -0.000 0.000 0.283 77 N C -1.862 173.623 175.510 -0.041 0.000 1.377 77 N CA -0.285 52.723 53.050 -0.070 0.000 0.791 77 N CB 2.347 40.852 38.487 0.030 0.000 1.540 77 N HN 0.961 nan 8.380 nan 0.000 0.539 78 S N -1.375 114.298 115.700 -0.045 0.000 2.543 78 S HA 0.627 5.097 4.470 -0.000 0.000 0.274 78 S C 0.344 174.949 174.600 0.008 0.000 1.149 78 S CA -0.100 58.097 58.200 -0.005 0.000 0.866 78 S CB 0.928 64.099 63.200 -0.047 0.000 1.111 78 S HN 0.629 nan 8.310 nan 0.000 0.457 79 A N 2.662 125.498 122.820 0.027 0.000 1.877 79 A HA 0.007 4.326 4.320 -0.000 0.000 0.216 79 A C 2.344 179.946 177.584 0.030 0.000 1.186 79 A CA 2.345 54.400 52.037 0.030 0.000 0.620 79 A CB -1.659 17.360 19.000 0.032 0.000 0.822 79 A HN 1.714 nan 8.150 nan 0.000 0.443 80 S N 0.176 115.890 115.700 0.024 0.000 2.370 80 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 80 S C 1.951 176.579 174.600 0.047 0.000 1.033 80 S CA 1.370 59.588 58.200 0.030 0.000 1.011 80 S CB -0.840 62.365 63.200 0.009 0.000 0.852 80 S HN 0.462 nan 8.310 nan 0.000 0.457 81 L N 1.794 123.024 121.223 0.012 0.000 2.012 81 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 81 L C 2.594 179.517 176.870 0.088 0.000 1.073 81 L CA 1.787 56.643 54.840 0.025 0.000 0.748 81 L CB -0.679 41.358 42.059 -0.036 0.000 0.891 81 L HN 0.426 nan 8.230 nan 0.000 0.431 82 N N -0.416 118.319 118.700 0.058 0.000 2.058 82 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 82 N C 1.830 177.384 175.510 0.073 0.000 1.037 82 N CA 1.109 54.198 53.050 0.065 0.000 0.848 82 N CB -0.095 38.420 38.487 0.047 0.000 1.021 82 N HN 0.276 nan 8.380 nan 0.000 0.422 83 R N 0.604 121.143 120.500 0.065 0.000 2.083 83 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 83 R C 2.076 178.408 176.300 0.053 0.000 1.137 83 R CA 1.143 57.272 56.100 0.049 0.000 0.951 83 R CB -1.544 28.780 30.300 0.041 0.000 0.851 83 R HN 0.530 nan 8.270 nan 0.000 0.434 84 H N 0.880 119.949 119.070 -0.002 0.000 2.289 84 H HA -0.036 4.520 4.556 -0.000 0.000 0.296 84 H C 2.054 177.384 175.328 0.003 0.000 1.091 84 H CA 2.132 58.174 56.048 -0.010 0.000 1.274 84 H CB -0.251 29.520 29.762 0.015 0.000 1.364 84 H HN 0.055 nan 8.280 nan 0.000 0.490 85 L N -0.765 120.555 121.223 0.162 0.000 2.083 85 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 85 L C 2.810 179.725 176.870 0.074 0.000 1.083 85 L CA 1.233 56.191 54.840 0.196 0.000 0.752 85 L CB -0.674 41.531 42.059 0.243 0.000 0.899 85 L HN 0.327 nan 8.230 nan 0.000 0.433 86 S N 0.082 115.802 115.700 0.033 0.000 2.354 86 S HA -0.210 4.260 4.470 -0.000 0.000 0.219 86 S C 2.159 176.723 174.600 -0.060 0.000 1.035 86 S CA 1.485 59.690 58.200 0.008 0.000 1.037 86 S CB -0.037 63.170 63.200 0.012 0.000 0.956 86 S HN 0.324 nan 8.310 nan 0.000 0.428 87 R N 0.599 121.026 120.500 -0.123 0.000 2.070 87 R HA 0.014 4.354 4.340 -0.000 0.000 0.233 87 R C 2.672 178.792 176.300 -0.300 0.000 1.137 87 R CA 1.353 57.344 56.100 -0.181 0.000 0.945 87 R CB -0.710 29.480 30.300 -0.183 0.000 0.845 87 R HN 0.493 nan 8.270 nan 0.000 0.430 88 A N -0.003 122.502 122.820 -0.526 0.000 1.972 88 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 88 A C 1.114 178.152 177.584 -0.910 0.000 1.169 88 A CA 1.228 52.760 52.037 -0.843 0.000 0.635 88 A CB -0.217 17.977 19.000 -1.343 0.000 0.810 88 A HN 0.486 nan 8.150 nan 0.000 0.446 89 Y N -3.049 117.188 120.300 -0.106 0.000 2.476 89 Y HA 0.437 4.987 4.550 -0.000 0.000 0.261 89 Y C 2.215 178.085 175.900 -0.050 0.000 1.077 89 Y CA -0.129 57.925 58.100 -0.077 0.000 1.240 89 Y CB -0.064 38.364 38.460 -0.053 0.000 1.317 89 Y HN 0.176 nan 8.280 nan 0.000 0.540 90 A N 0.383 123.247 122.820 0.074 0.000 2.076 90 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 90 A C 1.284 178.892 177.584 0.040 0.000 1.160 90 A CA 1.357 53.432 52.037 0.063 0.000 0.653 90 A CB -0.593 18.430 19.000 0.039 0.000 0.801 90 A HN 0.311 nan 8.150 nan 0.000 0.455 100 G N 0.581 109.398 108.800 0.028 0.000 2.601 100 G HA2 0.830 4.790 3.960 -0.000 0.000 0.317 100 G HA3 0.830 4.790 3.960 -0.000 0.000 0.317 100 G C -0.527 174.391 174.900 0.030 0.000 1.246 100 G CA -0.652 44.396 45.100 -0.085 0.000 1.012 100 G HN 0.060 nan 8.290 nan 0.000 0.494 101 F N -3.239 116.639 119.950 -0.120 0.000 2.793 101 F HA 0.546 5.073 4.527 -0.000 0.000 0.316 101 F C -1.494 174.199 175.800 -0.178 0.000 1.147 101 F CA -1.446 56.480 58.000 -0.123 0.000 0.930 101 F CB 1.296 40.219 39.000 -0.128 0.000 1.277 101 F HN 0.436 nan 8.300 nan 0.000 0.443 102 V N 1.736 121.736 119.914 0.144 0.000 2.467 102 V HA 0.356 4.476 4.120 -0.000 0.000 0.260 102 V C -0.581 175.610 176.094 0.162 0.000 0.963 102 V CA -0.273 62.049 62.300 0.036 0.000 0.856 102 V CB 0.750 32.549 31.823 -0.040 0.000 1.087 102 V HN 0.857 nan 8.190 nan 0.000 0.467 103 E N 2.267 122.624 120.200 0.262 0.000 2.242 103 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 103 E C -0.908 175.825 176.600 0.222 0.000 1.002 103 E CA -0.433 56.100 56.400 0.223 0.000 0.841 103 E CB 1.994 31.825 29.700 0.217 0.000 1.109 103 E HN 0.303 nan 8.360 nan 0.000 0.394 104 V N 5.571 125.561 119.914 0.128 0.000 2.432 104 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 104 V C -0.175 175.909 176.094 -0.016 0.000 1.043 104 V CA -0.479 61.854 62.300 0.056 0.000 0.925 104 V CB 0.863 32.702 31.823 0.028 0.000 0.985 104 V HN 0.627 nan 8.190 nan 0.000 0.466 105 L N 5.475 126.609 121.223 -0.148 0.000 2.295 105 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 105 L C 0.351 177.037 176.870 -0.306 0.000 1.018 105 L CA -0.245 54.312 54.840 -0.472 0.000 0.841 105 L CB 1.251 42.668 42.059 -1.071 0.000 1.218 105 L HN 0.716 nan 8.230 nan 0.000 0.424 106 A N 2.133 124.915 122.820 -0.064 0.000 2.294 106 A HA 0.819 5.139 4.320 -0.000 0.000 0.330 106 A C 0.716 178.447 177.584 0.245 0.000 1.133 106 A CA 0.217 52.294 52.037 0.067 0.000 0.836 106 A CB 1.516 20.564 19.000 0.080 0.000 1.190 106 A HN 0.792 nan 8.150 nan 0.000 0.492 107 A N 0.152 123.112 122.820 0.233 0.000 1.862 107 A HA 0.170 4.490 4.320 -0.000 0.000 0.211 107 A C 1.174 178.950 177.584 0.319 0.000 1.220 107 A CA 1.264 53.490 52.037 0.315 0.000 0.616 107 A CB -0.469 18.709 19.000 0.296 0.000 0.878 107 A HN 0.832 nan 8.150 nan 0.000 0.453 108 Q N -0.214 119.773 119.800 0.311 0.000 2.256 108 Q HA 0.442 4.782 4.340 -0.000 0.000 0.257 108 Q C -1.203 174.931 176.000 0.225 0.000 0.936 108 Q CA -0.536 55.453 55.803 0.309 0.000 0.903 108 Q CB 1.146 30.103 28.738 0.365 0.000 1.263 108 Q HN 0.290 nan 8.270 nan 0.000 0.440 109 Q N 2.190 122.098 119.800 0.181 0.000 3.008 109 Q HA 0.335 4.675 4.340 -0.000 0.000 0.307 109 Q C -1.647 174.432 176.000 0.132 0.000 1.273 109 Q CA -0.013 55.875 55.803 0.142 0.000 1.091 109 Q CB 0.661 29.469 28.738 0.116 0.000 1.393 109 Q HN 0.525 nan 8.270 nan 0.000 0.521 110 S N 0.291 116.087 115.700 0.159 0.000 2.547 110 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 110 S C -2.565 172.156 174.600 0.203 0.000 1.150 110 S CA -1.242 57.045 58.200 0.145 0.000 0.850 110 S CB 1.192 64.467 63.200 0.124 0.000 1.118 110 S HN 0.157 nan 8.310 nan 0.000 0.461 111 P HA 0.154 nan 4.420 nan 0.000 0.241 111 P C -0.545 176.901 177.300 0.243 0.000 1.191 111 P CA 0.329 63.583 63.100 0.257 0.000 0.771 111 P CB 0.078 31.872 31.700 0.156 0.000 0.929 112 E N 1.088 121.341 120.200 0.087 0.000 2.324 112 E HA 0.053 4.403 4.350 -0.000 0.000 0.271 112 E C -0.067 176.313 176.600 -0.366 0.000 1.028 112 E CA -0.029 56.333 56.400 -0.064 0.000 0.890 112 E CB -0.177 29.510 29.700 -0.022 0.000 1.004 112 E HN 0.173 nan 8.360 nan 0.000 0.431 113 N N 4.072 122.437 118.700 -0.558 0.000 2.359 113 N HA 0.032 4.772 4.740 -0.000 0.000 0.261 113 N C -2.482 172.675 175.510 -0.588 0.000 1.267 113 N CA -0.483 51.996 53.050 -0.952 0.000 0.864 113 N CB -0.128 38.020 38.487 -0.564 0.000 1.063 113 N HN 0.111 nan 8.380 nan 0.000 0.474 114 P HA 0.080 nan 4.420 nan 0.000 0.271 114 P C -0.251 176.809 177.300 -0.399 0.000 1.226 114 P CA -0.099 62.693 63.100 -0.515 0.000 0.765 114 P CB 0.635 31.776 31.700 -0.931 0.000 0.835 115 D N 1.705 122.030 120.400 -0.126 0.000 2.349 115 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 115 D C 0.132 176.481 176.300 0.082 0.000 1.029 115 D CA 0.551 54.532 54.000 -0.032 0.000 0.879 115 D CB 0.152 40.973 40.800 0.036 0.000 0.906 115 D HN 0.494 nan 8.370 nan 0.000 0.528 116 W N 0.319 121.617 121.300 -0.004 0.000 2.627 116 W HA 0.487 5.147 4.660 -0.000 0.000 0.339 116 W C -0.679 175.888 176.519 0.079 0.000 1.058 116 W CA -1.546 55.826 57.345 0.045 0.000 1.223 116 W CB -0.220 29.258 29.460 0.030 0.000 1.389 116 W HN -0.297 nan 8.180 nan 0.000 0.541 117 F N 3.219 123.261 119.950 0.152 0.000 2.389 117 F HA 0.362 4.889 4.527 -0.000 0.000 0.337 117 F C -0.180 175.713 175.800 0.155 0.000 1.112 117 F CA -0.087 57.935 58.000 0.036 0.000 1.192 117 F CB 1.294 40.328 39.000 0.057 0.000 1.185 117 F HN 0.478 nan 8.300 nan 0.000 0.552 118 Q N 4.007 123.065 119.800 -1.236 0.000 2.315 118 Q HA 0.479 4.819 4.340 -0.000 0.000 0.273 118 Q C -0.806 174.490 176.000 -1.173 0.000 1.053 118 Q CA -0.836 54.476 55.803 -0.818 0.000 0.817 118 Q CB 2.014 30.585 28.738 -0.278 0.000 1.326 118 Q HN 0.996 nan 8.270 nan 0.000 0.423 119 G N 0.166 108.594 108.800 -0.621 0.000 2.557 119 G HA2 0.255 4.215 3.960 -0.000 0.000 0.292 119 G HA3 0.255 4.215 3.960 -0.000 0.000 0.292 119 G C 0.882 175.747 174.900 -0.059 0.000 1.237 119 G CA 0.282 45.262 45.100 -0.200 0.000 0.978 119 G HN 0.749 nan 8.290 nan 0.000 0.498 120 T N -3.163 111.423 114.554 0.053 0.000 2.951 120 T HA 0.099 4.449 4.350 -0.000 0.000 0.268 120 T C 2.260 176.995 174.700 0.058 0.000 1.073 120 T CA 1.667 63.800 62.100 0.056 0.000 1.134 120 T CB -0.071 68.879 68.868 0.138 0.000 0.884 120 T HN 0.591 nan 8.240 nan 0.000 0.479 121 A N 2.001 124.908 122.820 0.145 0.000 1.903 121 A HA 0.061 4.381 4.320 -0.000 0.000 0.213 121 A C 2.168 179.823 177.584 0.118 0.000 1.185 121 A CA 1.066 53.211 52.037 0.180 0.000 0.628 121 A CB -0.481 18.673 19.000 0.255 0.000 0.830 121 A HN 0.430 nan 8.150 nan 0.000 0.446 122 D N 0.771 121.234 120.400 0.104 0.000 2.149 122 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 122 D C 2.183 178.539 176.300 0.093 0.000 0.990 122 D CA 1.470 55.529 54.000 0.097 0.000 0.839 122 D CB -0.411 40.438 40.800 0.082 0.000 0.948 122 D HN 0.418 nan 8.370 nan 0.000 0.460 123 A N 0.996 123.854 122.820 0.064 0.000 1.834 123 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 123 A C 2.629 180.287 177.584 0.124 0.000 1.203 123 A CA 1.842 53.928 52.037 0.080 0.000 0.621 123 A CB -1.009 18.000 19.000 0.016 0.000 0.841 123 A HN 0.132 nan 8.150 nan 0.000 0.446 124 V N 0.313 120.258 119.914 0.052 0.000 2.287 124 V HA -0.306 3.813 4.120 -0.000 0.000 0.248 124 V C 2.687 178.892 176.094 0.185 0.000 1.053 124 V CA 2.477 64.835 62.300 0.097 0.000 1.027 124 V CB -0.950 30.755 31.823 -0.196 0.000 0.646 124 V HN 0.660 nan 8.190 nan 0.000 0.447 125 R N 0.050 120.625 120.500 0.126 0.000 2.103 125 R HA -0.302 4.038 4.340 -0.000 0.000 0.242 125 R C 2.445 178.815 176.300 0.116 0.000 1.142 125 R CA 2.295 58.475 56.100 0.133 0.000 0.960 125 R CB -0.370 30.007 30.300 0.128 0.000 0.858 125 R HN 0.572 nan 8.270 nan 0.000 0.439 126 Q N -0.334 119.532 119.800 0.110 0.000 2.173 126 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 126 Q C 0.480 176.438 176.000 -0.071 0.000 0.989 126 Q CA 1.932 57.765 55.803 0.050 0.000 0.872 126 Q CB -0.189 28.604 28.738 0.091 0.000 0.909 126 Q HN 0.599 nan 8.270 nan 0.000 0.420 127 Y N -1.288 118.892 120.300 -0.200 0.000 2.584 127 Y HA 0.187 4.737 4.550 -0.000 0.000 0.254 127 Y C 0.954 176.195 175.900 -1.098 0.000 1.177 127 Y CA -0.439 57.200 58.100 -0.768 0.000 1.216 127 Y CB 0.522 38.346 38.460 -1.059 0.000 1.172 127 Y HN 0.114 nan 8.280 nan 0.000 0.529 128 L N 1.043 122.123 121.223 -0.238 0.000 2.129 128 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 128 L C 2.302 179.122 176.870 -0.083 0.000 1.087 128 L CA 1.804 56.640 54.840 -0.007 0.000 0.757 128 L CB -0.861 41.295 42.059 0.162 0.000 0.896 128 L HN 0.572 nan 8.230 nan 0.000 0.434 129 W N -1.645 119.594 121.300 -0.101 0.000 2.374 129 W HA -0.178 4.482 4.660 -0.000 0.000 0.288 129 W C 1.955 178.414 176.519 -0.100 0.000 1.218 129 W CA 0.633 57.933 57.345 -0.075 0.000 1.245 129 W CB -1.133 28.265 29.460 -0.103 0.000 1.126 129 W HN 0.199 nan 8.180 nan 0.000 0.545 130 L N 0.183 120.596 121.223 -1.349 0.000 2.023 130 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 130 L C 2.843 179.448 176.870 -0.442 0.000 1.073 130 L CA 1.648 55.753 54.840 -1.225 0.000 0.745 130 L CB -0.843 40.186 42.059 -1.717 0.000 0.900 130 L HN -0.188 nan 8.230 nan 0.000 0.435 131 F N 0.318 120.117 119.950 -0.253 0.000 2.192 131 F HA -0.286 4.241 4.527 -0.000 0.000 0.301 131 F C 2.464 178.411 175.800 0.246 0.000 1.079 131 F CA 0.949 58.981 58.000 0.054 0.000 1.303 131 F CB -0.253 38.596 39.000 -0.252 0.000 1.024 131 F HN 0.199 nan 8.300 nan 0.000 0.494 132 E N 1.018 121.385 120.200 0.278 0.000 2.265 132 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 132 E C 1.463 178.173 176.600 0.183 0.000 0.996 132 E CA 1.049 57.608 56.400 0.266 0.000 0.832 132 E CB -0.302 29.523 29.700 0.208 0.000 0.756 132 E HN 0.420 nan 8.360 nan 0.000 0.491 133 E N -0.587 119.660 120.200 0.077 0.000 2.511 133 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 133 E C -0.232 176.281 176.600 -0.146 0.000 1.066 133 E CA 0.120 56.488 56.400 -0.053 0.000 0.871 133 E CB 0.029 29.640 29.700 -0.148 0.000 0.863 133 E HN 0.342 nan 8.360 nan 0.000 0.520 134 H N 0.925 120.127 119.070 0.220 0.000 2.541 134 H HA 0.079 4.635 4.556 -0.000 0.000 0.316 134 H C 0.091 175.512 175.328 0.156 0.000 1.043 134 H CA -0.275 55.904 56.048 0.219 0.000 1.232 134 H CB 1.102 31.053 29.762 0.315 0.000 1.406 134 H HN -0.012 nan 8.280 nan 0.000 0.469 135 T N 1.440 116.122 114.554 0.212 0.000 3.826 135 T HA 0.276 4.626 4.350 -0.000 0.000 0.239 135 T C 0.750 175.516 174.700 0.109 0.000 1.007 135 T CA -0.569 61.609 62.100 0.129 0.000 1.171 135 T CB -1.644 67.282 68.868 0.097 0.000 1.153 135 T HN 0.328 nan 8.240 nan 0.000 0.854 136 V N 0.634 120.595 119.914 0.079 0.000 3.113 136 V HA 0.604 4.724 4.120 -0.000 0.000 0.316 136 V C 0.833 176.885 176.094 -0.070 0.000 1.125 136 V CA -1.252 61.053 62.300 0.009 0.000 1.026 136 V CB 1.679 33.506 31.823 0.008 0.000 1.080 136 V HN 0.498 nan 8.190 nan 0.000 0.444 137 L N -0.545 120.626 121.223 -0.087 0.000 2.316 137 L HA 0.442 4.782 4.340 -0.000 0.000 0.207 137 L C 0.705 177.473 176.870 -0.170 0.000 1.070 137 L CA 0.771 55.555 54.840 -0.093 0.000 0.820 137 L CB 0.191 42.227 42.059 -0.039 0.000 0.992 137 L HN 0.798 nan 8.230 nan 0.000 0.466 138 E N -2.065 118.006 120.200 -0.215 0.000 2.433 138 E HA 0.404 4.754 4.350 -0.000 0.000 0.273 138 E C -1.630 174.798 176.600 -0.288 0.000 0.950 138 E CA -0.523 55.705 56.400 -0.288 0.000 0.796 138 E CB 1.667 31.203 29.700 -0.273 0.000 1.330 138 E HN -0.080 nan 8.360 nan 0.000 0.455 139 Y N 0.801 121.023 120.300 -0.130 0.000 2.326 139 Y HA 0.391 4.941 4.550 -0.000 0.000 0.331 139 Y C -0.829 174.973 175.900 -0.164 0.000 0.962 139 Y CA -1.321 56.688 58.100 -0.151 0.000 1.167 139 Y CB 1.393 39.762 38.460 -0.151 0.000 1.148 139 Y HN 0.252 nan 8.280 nan 0.000 0.463 140 L N 5.909 127.118 121.223 -0.024 0.000 2.260 140 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 140 L C -1.056 175.743 176.870 -0.118 0.000 1.057 140 L CA -0.370 54.409 54.840 -0.102 0.000 0.811 140 L CB 0.078 42.014 42.059 -0.204 0.000 1.184 140 L HN 0.423 nan 8.230 nan 0.000 0.429 141 I N 7.163 127.710 120.570 -0.038 0.000 2.312 141 I HA 0.344 4.513 4.170 -0.000 0.000 0.290 141 I C -0.286 175.752 176.117 -0.130 0.000 1.008 141 I CA -0.334 60.931 61.300 -0.058 0.000 1.226 141 I CB 1.038 39.127 38.000 0.149 0.000 1.371 141 I HN 0.544 nan 8.210 nan 0.000 0.468 142 L N 4.997 126.130 121.223 -0.150 0.000 2.362 142 L HA 0.750 5.090 4.340 -0.000 0.000 0.271 142 L C 0.489 177.312 176.870 -0.078 0.000 1.002 142 L CA -0.800 53.970 54.840 -0.116 0.000 0.818 142 L CB 1.962 43.969 42.059 -0.086 0.000 1.298 142 L HN 0.614 nan 8.230 nan 0.000 0.420 143 A N 1.082 123.876 122.820 -0.043 0.000 2.296 143 A HA 0.598 4.918 4.320 -0.000 0.000 0.264 143 A C 0.908 178.401 177.584 -0.151 0.000 1.097 143 A CA 0.324 52.295 52.037 -0.109 0.000 0.811 143 A CB 0.451 19.349 19.000 -0.171 0.000 1.072 143 A HN 0.920 nan 8.150 nan 0.000 0.495 144 G N -0.719 107.957 108.800 -0.207 0.000 3.519 144 G HA2 0.367 4.327 3.960 -0.000 0.000 0.269 144 G HA3 0.367 4.327 3.960 -0.000 0.000 0.269 144 G C -0.322 174.475 174.900 -0.173 0.000 1.028 144 G CA 0.650 45.660 45.100 -0.151 0.000 0.809 144 G HN 0.771 nan 8.290 nan 0.000 0.521 145 D N -0.950 119.259 120.400 -0.318 0.000 2.952 145 D HA 0.149 4.789 4.640 -0.000 0.000 0.373 145 D C -0.621 175.567 176.300 -0.187 0.000 1.360 145 D CA -0.587 53.289 54.000 -0.207 0.000 0.788 145 D CB -0.985 39.731 40.800 -0.140 0.000 1.192 145 D HN 0.374 nan 8.370 nan 0.000 0.462 146 H N 0.141 119.175 119.070 -0.060 0.000 2.658 146 H HA 0.344 4.900 4.556 -0.000 0.000 0.337 146 H C -0.502 174.713 175.328 -0.189 0.000 1.009 146 H CA -0.922 54.990 56.048 -0.227 0.000 1.231 146 H CB 2.626 32.340 29.762 -0.081 0.000 1.508 146 H HN 0.008 nan 8.280 nan 0.000 0.517 147 L N 6.133 127.191 121.223 -0.275 0.000 2.325 147 L HA 0.216 4.556 4.340 -0.000 0.000 0.284 147 L C -1.281 175.422 176.870 -0.279 0.000 1.089 147 L CA -0.047 54.555 54.840 -0.397 0.000 0.836 147 L CB -0.408 41.425 42.059 -0.377 0.000 1.184 147 L HN 0.770 nan 8.230 nan 0.000 0.444 148 Y N 2.940 122.964 120.300 -0.459 0.000 2.841 148 Y HA 0.436 4.986 4.550 -0.000 0.000 0.373 148 Y C -1.575 174.377 175.900 0.086 0.000 1.170 148 Y CA -1.343 56.728 58.100 -0.049 0.000 1.196 148 Y CB 0.784 39.324 38.460 0.133 0.000 1.433 148 Y HN 0.462 nan 8.280 nan 0.000 0.479 149 R N 3.294 123.920 120.500 0.211 0.000 2.778 149 R HA 0.851 5.191 4.340 -0.000 0.000 0.277 149 R C -1.611 174.790 176.300 0.169 0.000 0.977 149 R CA -1.121 54.992 56.100 0.022 0.000 0.950 149 R CB 1.924 32.267 30.300 0.072 0.000 1.165 149 R HN 1.017 nan 8.270 nan 0.000 0.474 150 M N 2.497 122.053 119.600 -0.074 0.000 2.484 150 M HA 0.106 4.586 4.480 -0.000 0.000 0.292 150 M C -2.148 173.949 176.300 -0.340 0.000 1.123 150 M CA -0.619 54.648 55.300 -0.056 0.000 0.910 150 M CB 2.145 34.840 32.600 0.157 0.000 1.782 150 M HN 0.649 nan 8.290 nan 0.000 0.512 151 D N 2.311 122.628 120.400 -0.137 0.000 2.456 151 D HA 0.264 4.904 4.640 -0.000 0.000 0.219 151 D C 0.165 176.475 176.300 0.016 0.000 1.126 151 D CA 0.159 54.102 54.000 -0.095 0.000 0.890 151 D CB 0.297 41.096 40.800 -0.001 0.000 1.025 151 D HN 0.498 nan 8.370 nan 0.000 0.511 152 Y N 1.731 122.104 120.300 0.122 0.000 2.403 152 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 152 Y C 1.976 177.971 175.900 0.158 0.000 1.143 152 Y CA 0.402 58.603 58.100 0.168 0.000 1.257 152 Y CB 0.117 38.663 38.460 0.143 0.000 0.984 152 Y HN 0.484 nan 8.280 nan 0.000 0.550 153 E N 0.522 120.859 120.200 0.227 0.000 2.023 153 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 153 E C 2.093 178.762 176.600 0.115 0.000 1.003 153 E CA 1.026 57.510 56.400 0.140 0.000 0.809 153 E CB -0.123 29.634 29.700 0.095 0.000 0.755 153 E HN 0.263 nan 8.360 nan 0.000 0.449 154 K N 0.634 121.116 120.400 0.137 0.000 2.113 154 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 154 K C 1.970 178.610 176.600 0.066 0.000 1.047 154 K CA 0.964 57.342 56.287 0.152 0.000 0.928 154 K CB -0.640 32.000 32.500 0.233 0.000 0.716 154 K HN 0.165 nan 8.250 nan 0.000 0.446 155 F N 1.468 121.257 119.950 -0.270 0.000 2.171 155 F HA -0.089 4.438 4.527 0.000 0.000 0.300 155 F C 1.947 177.531 175.800 -0.361 0.000 1.090 155 F CA 1.031 58.550 58.000 -0.802 0.000 1.293 155 F CB -0.167 38.525 39.000 -0.513 0.000 1.013 155 F HN -0.112 nan 8.300 nan 0.000 0.486 156 I N -0.214 120.211 120.570 -0.242 0.000 2.500 156 I HA -0.226 3.943 4.170 -0.000 0.000 0.252 156 I C 2.392 178.436 176.117 -0.121 0.000 1.142 156 I CA 0.958 62.094 61.300 -0.273 0.000 1.451 156 I CB -0.591 37.343 38.000 -0.111 0.000 1.093 156 I HN 0.224 nan 8.210 nan 0.000 0.430 157 Q N 0.829 120.599 119.800 -0.051 0.000 2.170 157 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 157 Q C 2.340 178.348 176.000 0.013 0.000 0.976 157 Q CA 1.797 57.604 55.803 0.006 0.000 0.858 157 Q CB -0.044 28.722 28.738 0.047 0.000 0.907 157 Q HN 0.567 nan 8.270 nan 0.000 0.433 158 A N -0.533 122.285 122.820 -0.003 0.000 1.930 158 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 158 A C 1.665 179.253 177.584 0.007 0.000 1.175 158 A CA 1.672 53.749 52.037 0.066 0.000 0.627 158 A CB -0.745 18.384 19.000 0.216 0.000 0.815 158 A HN 0.571 nan 8.150 nan 0.000 0.443 159 H N -0.513 118.447 119.070 -0.185 0.000 2.456 159 H HA 0.015 4.571 4.556 -0.000 0.000 0.296 159 H C 2.147 177.416 175.328 -0.098 0.000 1.079 159 H CA 1.823 57.766 56.048 -0.175 0.000 1.322 159 H CB 0.027 29.614 29.762 -0.292 0.000 1.388 159 H HN 0.433 nan 8.280 nan 0.000 0.538 160 R N -0.234 120.235 120.500 -0.052 0.000 2.112 160 R HA 0.024 4.364 4.340 -0.000 0.000 0.216 160 R C 2.159 178.417 176.300 -0.069 0.000 1.080 160 R CA 1.052 57.110 56.100 -0.070 0.000 0.996 160 R CB 0.132 30.432 30.300 0.001 0.000 0.902 160 R HN 0.470 nan 8.270 nan 0.000 0.449 161 E N 0.243 120.423 120.200 -0.033 0.000 2.106 161 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 161 E C 1.485 178.066 176.600 -0.031 0.000 0.984 161 E CA 1.721 58.111 56.400 -0.017 0.000 0.806 161 E CB 0.031 29.739 29.700 0.014 0.000 0.750 161 E HN 0.326 nan 8.360 nan 0.000 0.458 162 T N -1.600 112.927 114.554 -0.045 0.000 3.188 162 T HA 0.036 4.386 4.350 -0.000 0.000 0.250 162 T C 0.346 174.989 174.700 -0.095 0.000 1.077 162 T CA 0.368 62.440 62.100 -0.047 0.000 0.967 162 T CB -0.109 68.748 68.868 -0.019 0.000 1.006 162 T HN 0.044 nan 8.240 nan 0.000 0.552 163 D N 0.964 121.281 120.400 -0.137 0.000 2.713 163 D HA -0.178 4.462 4.640 -0.000 0.000 0.231 163 D C 0.351 176.524 176.300 -0.211 0.000 1.173 163 D CA 0.679 54.577 54.000 -0.170 0.000 0.628 163 D CB -1.237 39.508 40.800 -0.092 0.000 1.033 163 D HN 0.904 nan 8.370 nan 0.000 0.419 164 A N -0.037 122.585 122.820 -0.330 0.000 2.313 164 A HA 0.346 4.665 4.320 -0.000 0.000 0.261 164 A C 1.253 178.673 177.584 -0.273 0.000 1.090 164 A CA 0.144 52.029 52.037 -0.253 0.000 0.807 164 A CB 0.557 19.456 19.000 -0.168 0.000 1.055 164 A HN 0.288 nan 8.150 nan 0.000 0.492 165 D N -0.597 119.780 120.400 -0.037 0.000 2.324 165 D HA 0.202 4.842 4.640 -0.000 0.000 0.212 165 D C 0.019 176.456 176.300 0.227 0.000 0.984 165 D CA 1.221 55.268 54.000 0.079 0.000 0.885 165 D CB 0.300 41.137 40.800 0.061 0.000 0.996 165 D HN 0.466 nan 8.370 nan 0.000 0.505 166 I N 0.464 121.149 120.570 0.191 0.000 2.644 166 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 166 I C -0.994 175.251 176.117 0.213 0.000 1.180 166 I CA -0.413 61.007 61.300 0.200 0.000 1.040 166 I CB 2.654 40.705 38.000 0.085 0.000 1.255 166 I HN -0.365 nan 8.210 nan 0.000 0.422 167 T N 4.908 119.602 114.554 0.234 0.000 2.807 167 T HA 0.576 4.925 4.350 -0.000 0.000 0.279 167 T C -0.414 174.495 174.700 0.349 0.000 0.993 167 T CA -0.595 61.630 62.100 0.207 0.000 0.970 167 T CB 2.184 71.052 68.868 0.000 0.000 0.950 167 T HN 0.205 nan 8.240 nan 0.000 0.441 168 V N 2.502 122.665 119.914 0.415 0.000 2.378 168 V HA 0.640 4.760 4.120 -0.000 0.000 0.288 168 V C 0.544 176.891 176.094 0.421 0.000 1.016 168 V CA -1.274 61.316 62.300 0.483 0.000 0.840 168 V CB 1.174 33.228 31.823 0.386 0.000 0.994 168 V HN 1.146 nan 8.190 nan 0.000 0.431 169 A N 4.115 127.110 122.820 0.292 0.000 2.546 169 A HA 0.624 4.944 4.320 -0.000 0.000 0.243 169 A C 0.572 178.149 177.584 -0.012 0.000 1.063 169 A CA 0.547 52.596 52.037 0.021 0.000 0.757 169 A CB 0.142 18.883 19.000 -0.431 0.000 0.991 169 A HN 1.436 nan 8.150 nan 0.000 0.503 170 A N 2.300 125.133 122.820 0.022 0.000 2.330 170 A HA 0.649 4.969 4.320 -0.000 0.000 0.327 170 A C -0.767 176.749 177.584 -0.113 0.000 1.155 170 A CA -0.489 51.517 52.037 -0.051 0.000 0.803 170 A CB 0.885 19.882 19.000 -0.005 0.000 1.208 170 A HN 1.336 nan 8.150 nan 0.000 0.477 171 L N 4.174 125.266 121.223 -0.218 0.000 2.298 171 L HA 0.599 4.939 4.340 -0.000 0.000 0.284 171 L C -2.607 174.137 176.870 -0.209 0.000 1.013 171 L CA -1.835 52.853 54.840 -0.253 0.000 0.824 171 L CB 1.807 43.554 42.059 -0.520 0.000 1.221 171 L HN 0.353 nan 8.230 nan 0.000 0.418 172 P HA 0.449 nan 4.420 nan 0.000 0.275 172 P C -1.041 176.199 177.300 -0.099 0.000 1.227 172 P CA -0.246 62.798 63.100 -0.093 0.000 0.781 172 P CB 0.985 32.643 31.700 -0.071 0.000 0.906 173 M N -0.002 119.575 119.600 -0.037 0.000 2.833 173 M HA 0.506 4.986 4.480 -0.000 0.000 0.270 173 M C -1.641 174.744 176.300 0.142 0.000 1.209 173 M CA -0.974 54.317 55.300 -0.015 0.000 0.826 173 M CB 2.107 34.616 32.600 -0.153 0.000 1.657 173 M HN 0.124 nan 8.290 nan 0.000 0.492 174 D N 0.346 120.823 120.400 0.127 0.000 2.277 174 D HA 0.150 4.790 4.640 -0.000 0.000 0.250 174 D C 0.373 176.823 176.300 0.249 0.000 1.032 174 D CA -0.373 53.755 54.000 0.214 0.000 0.947 174 D CB 2.014 42.879 40.800 0.109 0.000 1.159 174 D HN 0.966 nan 8.370 nan 0.000 0.460 175 E N 1.512 121.959 120.200 0.410 0.000 2.136 175 E HA -0.384 3.966 4.350 -0.000 0.000 0.208 175 E C 1.684 178.275 176.600 -0.016 0.000 1.035 175 E CA 1.973 58.481 56.400 0.179 0.000 0.838 175 E CB -0.050 29.825 29.700 0.292 0.000 0.748 175 E HN 0.572 nan 8.360 nan 0.000 0.459 176 K N 0.343 120.771 120.400 0.048 0.000 2.074 176 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 176 K C 2.449 179.068 176.600 0.032 0.000 1.048 176 K CA 1.796 58.103 56.287 0.033 0.000 0.926 176 K CB -0.133 32.396 32.500 0.049 0.000 0.713 176 K HN 0.059 nan 8.250 nan 0.000 0.444 177 R N -0.570 119.952 120.500 0.036 0.000 2.223 177 R HA 0.090 4.430 4.340 -0.000 0.000 0.198 177 R C 2.001 178.349 176.300 0.080 0.000 0.984 177 R CA 0.767 56.915 56.100 0.080 0.000 1.018 177 R CB 0.012 30.346 30.300 0.056 0.000 0.945 177 R HN 0.251 nan 8.270 nan 0.000 0.479 178 A N 0.753 123.523 122.820 -0.083 0.000 1.883 178 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 178 A C 2.066 179.617 177.584 -0.055 0.000 1.186 178 A CA 2.124 54.044 52.037 -0.195 0.000 0.624 178 A CB -1.176 17.398 19.000 -0.709 0.000 0.822 178 A HN 0.563 nan 8.150 nan 0.000 0.444 179 T N -2.606 111.895 114.554 -0.089 0.000 3.026 179 T HA 0.096 4.445 4.350 -0.000 0.000 0.271 179 T C 1.177 175.895 174.700 0.029 0.000 1.149 179 T CA 1.528 63.602 62.100 -0.043 0.000 1.088 179 T CB -0.359 68.483 68.868 -0.043 0.000 0.857 179 T HN 0.720 nan 8.240 nan 0.000 0.551 180 A N -0.783 122.111 122.820 0.124 0.000 2.430 180 A HA 0.655 4.975 4.320 -0.000 0.000 0.243 180 A C 0.167 177.672 177.584 -0.133 0.000 1.254 180 A CA -0.706 51.336 52.037 0.010 0.000 0.914 180 A CB 0.138 19.118 19.000 -0.033 0.000 0.998 180 A HN 0.478 nan 8.150 nan 0.000 0.515 181 F N -1.547 118.385 119.950 -0.030 0.000 2.712 181 F HA 0.625 5.151 4.527 -0.000 0.000 0.367 181 F C 0.971 176.765 175.800 -0.010 0.000 1.132 181 F CA -0.956 57.033 58.000 -0.020 0.000 1.066 181 F CB 1.150 40.119 39.000 -0.053 0.000 1.416 181 F HN -0.012 nan 8.300 nan 0.000 0.515 182 G N 1.698 110.644 108.800 0.243 0.000 2.377 182 G HA2 0.592 4.552 3.960 -0.000 0.000 0.316 182 G HA3 0.592 4.552 3.960 -0.000 0.000 0.316 182 G C -1.027 173.982 174.900 0.181 0.000 1.115 182 G CA -0.410 44.800 45.100 0.183 0.000 0.952 182 G HN 0.381 nan 8.290 nan 0.000 0.441 183 L N 2.044 123.342 121.223 0.125 0.000 2.416 183 L HA 0.699 5.039 4.340 -0.000 0.000 0.262 183 L C 0.635 177.512 176.870 0.012 0.000 1.093 183 L CA -0.753 54.124 54.840 0.062 0.000 0.801 183 L CB 1.596 43.675 42.059 0.033 0.000 1.191 183 L HN 0.527 nan 8.230 nan 0.000 0.459 184 M N 0.059 119.602 119.600 -0.096 0.000 2.593 184 M HA 0.574 5.053 4.480 -0.000 0.000 0.290 184 M C -1.277 174.898 176.300 -0.209 0.000 1.244 184 M CA -0.916 54.185 55.300 -0.332 0.000 0.857 184 M CB 2.620 34.916 32.600 -0.507 0.000 1.738 184 M HN 0.302 nan 8.290 nan 0.000 0.461 185 K N 2.633 122.880 120.400 -0.255 0.000 2.292 185 K HA 0.725 5.045 4.320 -0.000 0.000 0.257 185 K C -1.247 175.264 176.600 -0.149 0.000 0.940 185 K CA -0.630 55.571 56.287 -0.144 0.000 0.811 185 K CB 2.012 34.452 32.500 -0.100 0.000 1.120 185 K HN 0.846 nan 8.250 nan 0.000 0.428 186 I N -0.422 120.088 120.570 -0.101 0.000 2.863 186 I HA 0.498 4.668 4.170 -0.000 0.000 0.311 186 I C -0.158 175.925 176.117 -0.057 0.000 1.026 186 I CA -0.947 60.306 61.300 -0.079 0.000 1.077 186 I CB 1.655 39.618 38.000 -0.063 0.000 1.262 186 I HN 0.525 nan 8.210 nan 0.000 0.461 187 D N 1.670 122.044 120.400 -0.043 0.000 2.539 187 D HA 0.210 4.850 4.640 -0.000 0.000 0.280 187 D C 0.707 176.989 176.300 -0.030 0.000 1.208 187 D CA -0.273 53.707 54.000 -0.033 0.000 1.088 187 D CB 0.410 41.196 40.800 -0.024 0.000 1.149 187 D HN 0.506 nan 8.370 nan 0.000 0.596 188 E N -0.488 119.697 120.200 -0.025 0.000 2.085 188 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 188 E C 1.572 178.160 176.600 -0.020 0.000 0.994 188 E CA 1.199 57.585 56.400 -0.024 0.000 0.801 188 E CB -0.234 29.453 29.700 -0.021 0.000 0.743 188 E HN 0.489 nan 8.360 nan 0.000 0.453 189 E N -0.741 119.450 120.200 -0.015 0.000 2.482 189 E HA 0.062 4.412 4.350 -0.000 0.000 0.196 189 E C 1.072 177.669 176.600 -0.005 0.000 1.047 189 E CA 0.702 57.097 56.400 -0.009 0.000 0.869 189 E CB -0.005 29.692 29.700 -0.005 0.000 0.836 189 E HN 0.398 nan 8.360 nan 0.000 0.520 190 G N 0.936 109.729 108.800 -0.011 0.000 2.157 190 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.248 190 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.248 190 G C 0.313 175.216 174.900 0.004 0.000 0.979 190 G CA 0.085 45.182 45.100 -0.006 0.000 0.650 190 G HN 0.262 nan 8.290 nan 0.000 0.529 191 R N 0.578 121.077 120.500 -0.001 0.000 2.347 191 R HA 0.492 4.832 4.340 -0.000 0.000 0.304 191 R C 0.789 177.078 176.300 -0.019 0.000 1.072 191 R CA -0.542 55.560 56.100 0.003 0.000 0.980 191 R CB 0.074 30.375 30.300 0.002 0.000 0.986 191 R HN 0.321 nan 8.270 nan 0.000 0.448 192 I N 6.848 127.406 120.570 -0.021 0.000 2.588 192 I HA -0.008 4.162 4.170 -0.000 0.000 0.283 192 I C 1.453 177.525 176.117 -0.075 0.000 1.119 192 I CA 0.356 61.601 61.300 -0.092 0.000 1.419 192 I CB 0.849 38.777 38.000 -0.121 0.000 1.394 192 I HN 0.717 nan 8.210 nan 0.000 0.562 193 I N 1.528 122.027 120.570 -0.118 0.000 4.338 193 I HA 0.496 4.665 4.170 -0.000 0.000 0.329 193 I C 0.120 176.195 176.117 -0.069 0.000 1.378 193 I CA -0.057 61.208 61.300 -0.059 0.000 1.170 193 I CB 0.585 38.562 38.000 -0.038 0.000 1.206 193 I HN 0.648 nan 8.210 nan 0.000 0.432 194 E N 0.675 120.752 120.200 -0.206 0.000 2.392 194 E HA 0.536 4.886 4.350 -0.000 0.000 0.281 194 E C -2.005 174.339 176.600 -0.427 0.000 1.088 194 E CA -0.592 55.719 56.400 -0.148 0.000 0.850 194 E CB 2.091 31.753 29.700 -0.064 0.000 1.267 194 E HN 0.086 nan 8.360 nan 0.000 0.438 195 F N 0.452 120.400 119.950 -0.003 0.000 2.629 195 F HA 0.869 5.396 4.527 -0.000 0.000 0.316 195 F C -0.450 175.351 175.800 0.002 0.000 1.081 195 F CA -0.419 57.579 58.000 -0.004 0.000 0.954 195 F CB 2.565 41.550 39.000 -0.025 0.000 1.337 195 F HN 0.474 nan 8.300 nan 0.000 0.474 196 A N 1.597 124.544 122.820 0.212 0.000 2.485 196 A HA 0.566 4.886 4.320 -0.000 0.000 0.285 196 A C -1.643 176.004 177.584 0.105 0.000 1.045 196 A CA -0.591 51.516 52.037 0.117 0.000 0.792 196 A CB 1.278 20.318 19.000 0.067 0.000 1.307 196 A HN 0.582 nan 8.150 nan 0.000 0.406 197 E N 2.242 122.487 120.200 0.076 0.000 2.194 197 E HA 0.382 4.732 4.350 -0.000 0.000 0.284 197 E C -0.117 176.503 176.600 0.034 0.000 1.035 197 E CA 0.088 56.522 56.400 0.056 0.000 0.836 197 E CB 0.129 29.848 29.700 0.032 0.000 1.070 197 E HN 0.462 nan 8.360 nan 0.000 0.401 198 K N 3.887 124.308 120.400 0.035 0.000 3.540 198 K HA -0.164 4.156 4.320 -0.000 0.000 0.274 198 K C -2.131 174.468 176.600 -0.001 0.000 0.890 198 K CA 0.599 56.895 56.287 0.014 0.000 0.701 198 K CB -1.352 31.147 32.500 -0.002 0.000 1.523 198 K HN 0.535 nan 8.250 nan 0.000 0.450 199 P HA 0.001 nan 4.420 nan 0.000 0.271 199 P C -0.320 176.954 177.300 -0.045 0.000 1.216 199 P CA 0.362 63.450 63.100 -0.020 0.000 0.776 199 P CB 0.952 32.641 31.700 -0.018 0.000 0.881 200 Q N 0.534 120.319 119.800 -0.025 0.000 2.892 200 Q HA 0.554 4.894 4.340 -0.000 0.000 0.307 200 Q C 0.634 176.630 176.000 -0.007 0.000 1.039 200 Q CA -0.587 55.201 55.803 -0.024 0.000 0.792 200 Q CB 1.629 30.359 28.738 -0.014 0.000 1.504 200 Q HN 0.668 nan 8.270 nan 0.000 0.487 201 G N 1.226 110.026 108.800 -0.000 0.000 2.602 201 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.306 201 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.306 201 G C 0.589 175.502 174.900 0.021 0.000 1.301 201 G CA 0.952 46.059 45.100 0.012 0.000 0.974 201 G HN 0.886 nan 8.290 nan 0.000 0.547 202 E N 0.344 120.558 120.200 0.024 0.000 2.347 202 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 202 E C 2.206 178.826 176.600 0.034 0.000 1.008 202 E CA 1.478 57.897 56.400 0.032 0.000 0.852 202 E CB -0.191 29.525 29.700 0.026 0.000 0.783 202 E HN 0.692 nan 8.360 nan 0.000 0.505 203 Q N 1.479 121.294 119.800 0.025 0.000 2.084 203 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 203 Q C 2.153 178.171 176.000 0.030 0.000 0.978 203 Q CA 1.483 57.301 55.803 0.025 0.000 0.844 203 Q CB -0.267 28.480 28.738 0.016 0.000 0.898 203 Q HN 0.484 nan 8.270 nan 0.000 0.426 204 L N -0.258 120.976 121.223 0.018 0.000 1.961 204 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 204 L C 2.372 179.313 176.870 0.119 0.000 1.075 204 L CA 1.708 56.549 54.840 0.003 0.000 0.749 204 L CB -0.544 41.475 42.059 -0.067 0.000 0.890 204 L HN 0.396 nan 8.230 nan 0.000 0.433 205 Q N -0.065 119.814 119.800 0.131 0.000 2.268 205 Q HA -0.278 4.062 4.340 -0.000 0.000 0.213 205 Q C 1.950 178.032 176.000 0.137 0.000 0.995 205 Q CA 1.950 57.853 55.803 0.167 0.000 0.901 205 Q CB -0.529 28.267 28.738 0.097 0.000 0.921 205 Q HN 0.677 nan 8.270 nan 0.000 0.421 206 A N -0.753 122.128 122.820 0.100 0.000 2.167 206 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 206 A C 1.713 179.346 177.584 0.082 0.000 1.151 206 A CA 0.519 52.597 52.037 0.068 0.000 0.735 206 A CB -0.020 19.008 19.000 0.045 0.000 0.802 206 A HN 0.170 nan 8.150 nan 0.000 0.467 207 M N 0.109 119.801 119.600 0.153 0.000 2.561 207 M HA 0.151 4.631 4.480 -0.000 0.000 0.238 207 M C 0.313 176.733 176.300 0.200 0.000 1.131 207 M CA 0.275 55.678 55.300 0.172 0.000 1.046 207 M CB -0.844 31.865 32.600 0.182 0.000 1.532 207 M HN 0.206 nan 8.290 nan 0.000 0.497 208 K N 1.351 121.826 120.400 0.125 0.000 2.485 208 K HA 0.215 4.535 4.320 -0.000 0.000 0.277 208 K C 0.076 176.581 176.600 -0.158 0.000 0.990 208 K CA 0.098 56.244 56.287 -0.236 0.000 0.994 208 K CB 0.772 33.116 32.500 -0.260 0.000 0.906 208 K HN 0.110 nan 8.250 nan 0.000 0.488 209 V N -1.624 118.158 119.914 -0.220 0.000 3.103 209 V HA 0.384 4.504 4.120 -0.000 0.000 0.311 209 V C -1.310 174.693 176.094 -0.152 0.000 1.322 209 V CA -1.077 61.139 62.300 -0.139 0.000 1.063 209 V CB 1.993 33.756 31.823 -0.100 0.000 1.090 209 V HN 0.683 nan 8.190 nan 0.000 0.462 210 D N 0.327 120.661 120.400 -0.109 0.000 2.412 210 D HA 0.430 5.070 4.640 -0.000 0.000 0.224 210 D C 1.069 177.314 176.300 -0.091 0.000 1.093 210 D CA 0.305 54.245 54.000 -0.099 0.000 0.850 210 D CB 1.436 42.190 40.800 -0.076 0.000 1.046 210 D HN 0.698 nan 8.370 nan 0.000 0.507 211 T N 1.350 115.844 114.554 -0.100 0.000 2.833 211 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 211 T C 1.913 176.568 174.700 -0.076 0.000 1.054 211 T CA 1.838 63.884 62.100 -0.089 0.000 1.135 211 T CB -0.389 68.424 68.868 -0.092 0.000 0.869 211 T HN 0.650 nan 8.240 nan 0.000 0.466 212 T N 1.274 115.786 114.554 -0.070 0.000 2.869 212 T HA -0.051 4.299 4.350 -0.000 0.000 0.270 212 T C 1.884 176.550 174.700 -0.057 0.000 1.082 212 T CA 0.743 62.807 62.100 -0.061 0.000 1.123 212 T CB -0.917 67.919 68.868 -0.053 0.000 0.856 212 T HN 0.446 nan 8.240 nan 0.000 0.499 213 I N 0.365 120.901 120.570 -0.058 0.000 2.454 213 I HA -0.026 4.144 4.170 -0.000 0.000 0.254 213 I C 2.109 178.194 176.117 -0.053 0.000 1.156 213 I CA 1.200 62.469 61.300 -0.051 0.000 1.433 213 I CB -0.301 37.670 38.000 -0.049 0.000 1.082 213 I HN 0.277 nan 8.210 nan 0.000 0.432 214 L N -0.055 121.128 121.223 -0.066 0.000 2.607 214 L HA 0.276 4.616 4.340 -0.000 0.000 0.228 214 L C 1.230 178.039 176.870 -0.101 0.000 1.123 214 L CA 0.443 55.234 54.840 -0.081 0.000 0.890 214 L CB 0.281 42.288 42.059 -0.086 0.000 1.103 214 L HN 0.451 nan 8.230 nan 0.000 0.468 215 G N 0.303 109.054 108.800 -0.083 0.000 2.148 215 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.157 215 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.157 215 G C -0.490 174.364 174.900 -0.078 0.000 1.012 215 G CA -0.590 44.461 45.100 -0.082 0.000 0.677 215 G HN 0.065 nan 8.290 nan 0.000 0.506 216 L N 2.389 123.567 121.223 -0.074 0.000 2.360 216 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 216 L C 0.817 177.652 176.870 -0.058 0.000 1.057 216 L CA -0.723 54.075 54.840 -0.069 0.000 0.803 216 L CB 0.808 42.824 42.059 -0.072 0.000 1.207 216 L HN 0.346 nan 8.230 nan 0.000 0.445 217 D N 0.908 121.277 120.400 -0.052 0.000 2.384 217 D HA -0.029 4.611 4.640 -0.000 0.000 0.244 217 D C -0.221 176.052 176.300 -0.046 0.000 1.251 217 D CA -0.239 53.735 54.000 -0.044 0.000 0.961 217 D CB 0.680 41.457 40.800 -0.038 0.000 1.116 217 D HN 0.503 nan 8.370 nan 0.000 0.484 218 D N -1.017 119.358 120.400 -0.041 0.000 2.277 218 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 218 D C 1.607 177.882 176.300 -0.041 0.000 0.962 218 D CA 0.736 54.710 54.000 -0.043 0.000 0.865 218 D CB 0.112 40.889 40.800 -0.038 0.000 0.939 218 D HN 0.214 nan 8.370 nan 0.000 0.510 219 K N 0.873 121.251 120.400 -0.036 0.000 2.031 219 K HA 0.060 4.380 4.320 -0.000 0.000 0.205 219 K C 1.796 178.375 176.600 -0.035 0.000 1.049 219 K CA 1.076 57.344 56.287 -0.032 0.000 0.939 219 K CB 0.130 32.615 32.500 -0.025 0.000 0.717 219 K HN -0.038 nan 8.250 nan 0.000 0.438 220 R N -0.449 120.028 120.500 -0.038 0.000 2.090 220 R HA 0.093 4.433 4.340 -0.000 0.000 0.228 220 R C 2.270 178.539 176.300 -0.052 0.000 1.110 220 R CA 0.988 57.065 56.100 -0.040 0.000 0.973 220 R CB -0.385 29.890 30.300 -0.040 0.000 0.869 220 R HN 0.203 nan 8.270 nan 0.000 0.440 221 A N 1.658 124.442 122.820 -0.060 0.000 2.024 221 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 221 A C 2.043 179.574 177.584 -0.090 0.000 1.164 221 A CA 1.500 53.490 52.037 -0.077 0.000 0.643 221 A CB -0.328 18.627 19.000 -0.075 0.000 0.806 221 A HN 0.240 nan 8.150 nan 0.000 0.451 222 K N -0.315 120.042 120.400 -0.072 0.000 2.167 222 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 222 K C 1.968 178.527 176.600 -0.068 0.000 1.052 222 K CA 1.255 57.498 56.287 -0.073 0.000 0.956 222 K CB -0.107 32.362 32.500 -0.053 0.000 0.735 222 K HN 0.608 nan 8.250 nan 0.000 0.451 223 E N -0.003 120.167 120.200 -0.051 0.000 2.158 223 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 223 E C -0.079 176.503 176.600 -0.030 0.000 0.982 223 E CA 0.621 57.003 56.400 -0.030 0.000 0.823 223 E CB 0.271 29.960 29.700 -0.019 0.000 0.766 223 E HN 0.256 nan 8.360 nan 0.000 0.468 224 M N 1.542 121.109 119.600 -0.056 0.000 1.960 224 M HA 0.250 4.730 4.480 -0.000 0.000 0.271 224 M C -2.245 173.972 176.300 -0.138 0.000 0.862 224 M CA -1.551 53.717 55.300 -0.053 0.000 0.854 224 M CB 2.312 34.893 32.600 -0.031 0.000 1.575 224 M HN -0.132 nan 8.290 nan 0.000 0.375 225 P HA 0.106 nan 4.420 nan 0.000 0.257 225 P C -0.553 176.366 177.300 -0.634 0.000 1.281 225 P CA 0.533 63.337 63.100 -0.493 0.000 0.826 225 P CB 0.010 31.322 31.700 -0.646 0.000 1.237 226 F N 1.336 121.243 119.950 -0.071 0.000 2.538 226 F HA 0.538 5.064 4.527 -0.000 0.000 0.325 226 F C 0.770 176.502 175.800 -0.113 0.000 1.066 226 F CA -1.487 56.462 58.000 -0.084 0.000 0.946 226 F CB 1.791 40.743 39.000 -0.080 0.000 1.199 226 F HN -0.304 nan 8.300 nan 0.000 0.473 227 I N 0.448 121.073 120.570 0.092 0.000 2.534 227 I HA 0.905 5.075 4.170 -0.000 0.000 0.288 227 I C -1.240 174.848 176.117 -0.049 0.000 1.077 227 I CA -0.921 60.363 61.300 -0.028 0.000 1.051 227 I CB 1.822 39.793 38.000 -0.048 0.000 1.234 227 I HN 0.604 nan 8.210 nan 0.000 0.425 228 A N 3.965 126.704 122.820 -0.136 0.000 2.350 228 A HA 0.764 5.084 4.320 -0.000 0.000 0.324 228 A C 0.097 177.617 177.584 -0.106 0.000 1.118 228 A CA -0.515 51.459 52.037 -0.104 0.000 0.783 228 A CB 1.552 20.434 19.000 -0.197 0.000 1.236 228 A HN 0.961 nan 8.150 nan 0.000 0.457 229 S N 1.513 117.236 115.700 0.038 0.000 2.579 229 S HA 0.396 4.866 4.470 -0.000 0.000 0.275 229 S C 0.451 175.005 174.600 -0.078 0.000 1.345 229 S CA 0.421 58.661 58.200 0.066 0.000 1.031 229 S CB 0.123 63.481 63.200 0.264 0.000 0.892 229 S HN 1.029 nan 8.310 nan 0.000 0.529 230 M N 0.299 119.761 119.600 -0.230 0.000 2.848 230 M HA 0.477 4.956 4.480 -0.000 0.000 0.420 230 M C 0.771 176.922 176.300 -0.248 0.000 1.304 230 M CA -0.197 54.820 55.300 -0.471 0.000 0.844 230 M CB 0.113 31.996 32.600 -1.195 0.000 1.451 230 M HN 1.084 nan 8.290 nan 0.000 0.511 231 G N 2.146 110.855 108.800 -0.153 0.000 2.176 231 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.252 231 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.252 231 G C -0.316 174.149 174.900 -0.724 0.000 1.024 231 G CA 0.166 45.089 45.100 -0.296 0.000 0.755 231 G HN 0.640 nan 8.290 nan 0.000 0.507 232 I N 0.161 120.191 120.570 -0.900 0.000 2.439 232 I HA 0.550 4.720 4.170 -0.000 0.000 0.285 232 I C -0.383 175.472 176.117 -0.437 0.000 1.021 232 I CA -1.103 59.830 61.300 -0.612 0.000 1.091 232 I CB 1.345 39.084 38.000 -0.436 0.000 1.242 232 I HN 0.138 nan 8.210 nan 0.000 0.439 233 Y N 4.321 124.749 120.300 0.212 0.000 2.534 233 Y HA 0.646 5.196 4.550 0.000 0.000 0.345 233 Y C -0.460 175.527 175.900 0.144 0.000 1.031 233 Y CA -1.316 56.944 58.100 0.267 0.000 1.022 233 Y CB 1.679 40.275 38.460 0.226 0.000 1.292 233 Y HN 0.071 nan 8.280 nan 0.000 0.459 234 V N 3.940 123.929 119.914 0.126 0.000 2.630 234 V HA 0.570 4.690 4.120 -0.000 0.000 0.305 234 V C -0.345 175.620 176.094 -0.214 0.000 1.046 234 V CA -0.818 61.330 62.300 -0.254 0.000 0.934 234 V CB 1.948 33.315 31.823 -0.759 0.000 1.003 234 V HN 0.656 nan 8.190 nan 0.000 0.451 235 I N 1.960 122.397 120.570 -0.221 0.000 2.611 235 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 235 I C -0.003 176.083 176.117 -0.052 0.000 1.184 235 I CA -0.258 61.029 61.300 -0.022 0.000 1.054 235 I CB 2.372 40.486 38.000 0.189 0.000 1.257 235 I HN 0.583 nan 8.210 nan 0.000 0.435 236 S N 4.897 120.642 115.700 0.075 0.000 2.558 236 S HA -0.036 4.434 4.470 -0.000 0.000 0.291 236 S C 1.251 175.803 174.600 -0.079 0.000 1.306 236 S CA -0.096 58.131 58.200 0.046 0.000 1.056 236 S CB 0.966 64.238 63.200 0.119 0.000 0.836 236 S HN 0.701 nan 8.310 nan 0.000 0.504 237 K N 1.829 122.084 120.400 -0.243 0.000 2.020 237 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 237 K C 1.005 177.594 176.600 -0.019 0.000 1.050 237 K CA 1.942 58.007 56.287 -0.370 0.000 0.929 237 K CB -0.133 32.165 32.500 -0.336 0.000 0.714 237 K HN 0.605 nan 8.250 nan 0.000 0.443 238 D N 0.067 120.479 120.400 0.021 0.000 2.224 238 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 238 D C 1.936 178.300 176.300 0.107 0.000 0.965 238 D CA 0.693 54.741 54.000 0.079 0.000 0.852 238 D CB 0.063 40.897 40.800 0.057 0.000 0.947 238 D HN 0.064 nan 8.370 nan 0.000 0.494 239 V N 1.361 121.336 119.914 0.101 0.000 2.392 239 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 239 V C 2.377 178.570 176.094 0.166 0.000 1.059 239 V CA 1.302 63.674 62.300 0.120 0.000 1.051 239 V CB -0.361 31.532 31.823 0.116 0.000 0.658 239 V HN 0.145 nan 8.190 nan 0.000 0.455 240 M N -0.124 119.605 119.600 0.215 0.000 2.077 240 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 240 M C 1.898 178.353 176.300 0.257 0.000 1.070 240 M CA 1.914 57.389 55.300 0.293 0.000 1.125 240 M CB -0.737 32.143 32.600 0.468 0.000 1.339 240 M HN 0.257 nan 8.290 nan 0.000 0.409 241 L N 0.659 122.029 121.223 0.244 0.000 2.012 241 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 241 L C 2.067 179.035 176.870 0.162 0.000 1.073 241 L CA 2.387 57.349 54.840 0.202 0.000 0.748 241 L CB -1.448 40.719 42.059 0.181 0.000 0.891 241 L HN 0.588 nan 8.230 nan 0.000 0.431 242 N N -0.584 118.203 118.700 0.145 0.000 2.058 242 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 242 N C 1.875 177.471 175.510 0.143 0.000 1.037 242 N CA 2.174 55.295 53.050 0.119 0.000 0.848 242 N CB -0.420 38.128 38.487 0.101 0.000 1.021 242 N HN 0.442 nan 8.380 nan 0.000 0.422 243 L N -0.058 121.278 121.223 0.189 0.000 2.017 243 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 243 L C 2.247 179.290 176.870 0.288 0.000 1.073 243 L CA 0.947 55.950 54.840 0.272 0.000 0.745 243 L CB -0.319 41.885 42.059 0.241 0.000 0.894 243 L HN 0.277 nan 8.230 nan 0.000 0.432 244 L N -1.176 120.192 121.223 0.242 0.000 2.240 244 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 244 L C 2.676 179.651 176.870 0.175 0.000 1.106 244 L CA 0.755 55.730 54.840 0.226 0.000 0.793 244 L CB -0.262 41.930 42.059 0.222 0.000 0.927 244 L HN 0.238 nan 8.230 nan 0.000 0.446 245 R N -0.405 120.184 120.500 0.148 0.000 2.087 245 R HA -0.051 4.288 4.340 -0.000 0.000 0.216 245 R C 1.471 177.816 176.300 0.076 0.000 1.114 245 R CA 1.055 57.221 56.100 0.109 0.000 1.002 245 R CB 0.300 30.662 30.300 0.104 0.000 0.903 245 R HN 0.294 nan 8.270 nan 0.000 0.445 246 D N 0.130 120.568 120.400 0.064 0.000 2.584 246 D HA -0.027 4.613 4.640 -0.000 0.000 0.254 246 D C 1.601 177.867 176.300 -0.058 0.000 1.085 246 D CA 0.340 54.347 54.000 0.011 0.000 0.971 246 D CB -0.032 40.774 40.800 0.010 0.000 1.103 246 D HN -0.027 nan 8.370 nan 0.000 0.453 247 K N 0.476 120.825 120.400 -0.085 0.000 2.103 247 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 247 K C 0.623 176.759 176.600 -0.773 0.000 1.048 247 K CA 0.847 56.902 56.287 -0.387 0.000 0.930 247 K CB -0.208 32.140 32.500 -0.253 0.000 0.716 247 K HN 0.240 nan 8.250 nan 0.000 0.444 248 F N 0.204 120.173 119.950 0.032 0.000 2.541 248 F HA 0.198 4.725 4.527 0.001 0.000 0.368 248 F C -1.787 174.041 175.800 0.047 0.000 1.530 248 F CA -1.678 56.340 58.000 0.029 0.000 1.102 248 F CB 1.119 40.127 39.000 0.013 0.000 1.382 248 F HN -0.109 nan 8.300 nan 0.000 0.541 249 P HA -0.131 nan 4.420 nan 0.000 0.224 249 P C 1.256 178.627 177.300 0.118 0.000 1.142 249 P CA 1.437 64.606 63.100 0.116 0.000 0.778 249 P CB 0.317 32.056 31.700 0.064 0.000 0.764 250 G N -1.243 107.636 108.800 0.132 0.000 3.324 250 G HA2 0.412 4.372 3.960 -0.000 0.000 0.251 250 G HA3 0.412 4.372 3.960 -0.000 0.000 0.251 250 G C 0.531 175.513 174.900 0.138 0.000 1.072 250 G CA 0.227 45.398 45.100 0.119 0.000 0.787 250 G HN 0.451 nan 8.290 nan 0.000 0.537 251 A N 0.119 123.039 122.820 0.166 0.000 2.445 251 A HA 0.448 4.768 4.320 -0.000 0.000 0.242 251 A C 0.825 178.496 177.584 0.145 0.000 1.075 251 A CA 0.052 52.172 52.037 0.139 0.000 0.777 251 A CB 0.342 19.409 19.000 0.111 0.000 1.013 251 A HN 0.371 nan 8.150 nan 0.000 0.493 252 N N -0.427 118.362 118.700 0.147 0.000 2.516 252 N HA 0.024 4.764 4.740 -0.000 0.000 0.197 252 N C -0.897 174.728 175.510 0.192 0.000 1.064 252 N CA -0.087 53.079 53.050 0.193 0.000 0.866 252 N CB 0.385 39.040 38.487 0.279 0.000 1.255 252 N HN 0.671 nan 8.380 nan 0.000 0.447 253 D N 0.783 121.273 120.400 0.151 0.000 2.317 253 D HA 0.040 4.680 4.640 -0.000 0.000 0.234 253 D C 0.202 176.556 176.300 0.091 0.000 1.112 253 D CA -0.330 53.751 54.000 0.134 0.000 0.840 253 D CB 1.477 42.327 40.800 0.082 0.000 1.078 253 D HN 0.050 nan 8.370 nan 0.000 0.486 254 F N 2.335 122.277 119.950 -0.013 0.000 2.146 254 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 254 F C 2.090 177.790 175.800 -0.167 0.000 1.096 254 F CA 1.545 59.502 58.000 -0.072 0.000 1.275 254 F CB 0.105 39.097 39.000 -0.013 0.000 1.008 254 F HN 0.428 nan 8.300 nan 0.000 0.480 255 G N -1.531 107.224 108.800 -0.075 0.000 2.459 255 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.213 255 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.213 255 G C 1.513 176.249 174.900 -0.274 0.000 1.155 255 G CA 0.656 45.633 45.100 -0.206 0.000 0.811 255 G HN 0.437 nan 8.290 nan 0.000 0.534 256 S N -0.683 114.918 115.700 -0.164 0.000 2.548 256 S HA 0.273 4.743 4.470 -0.000 0.000 0.215 256 S C 1.434 175.888 174.600 -0.242 0.000 0.976 256 S CA 0.563 58.656 58.200 -0.178 0.000 0.908 256 S CB 0.439 63.605 63.200 -0.057 0.000 0.781 256 S HN 0.482 nan 8.310 nan 0.000 0.519 257 E N 0.628 120.660 120.200 -0.280 0.000 2.756 257 E HA 0.176 4.526 4.350 -0.000 0.000 0.192 257 E C 1.736 178.030 176.600 -0.510 0.000 1.022 257 E CA 0.423 56.645 56.400 -0.297 0.000 1.224 257 E CB -0.025 29.580 29.700 -0.159 0.000 1.252 257 E HN 0.199 nan 8.360 nan 0.000 0.494 258 V N 2.730 122.316 119.914 -0.548 0.000 2.392 258 V HA -0.247 3.872 4.120 -0.000 0.000 0.249 258 V C 2.269 177.867 176.094 -0.828 0.000 1.059 258 V CA 1.282 63.129 62.300 -0.756 0.000 1.051 258 V CB -0.434 31.035 31.823 -0.589 0.000 0.658 258 V HN 0.290 nan 8.190 nan 0.000 0.455 259 I N -0.009 120.057 120.570 -0.841 0.000 2.133 259 I HA -0.087 4.083 4.170 -0.000 0.000 0.238 259 I C 0.198 175.907 176.117 -0.680 0.000 1.074 259 I CA 1.705 62.541 61.300 -0.774 0.000 1.342 259 I CB -2.745 34.736 38.000 -0.865 0.000 1.053 259 I HN 0.326 nan 8.210 nan 0.000 0.404 260 P HA -0.124 nan 4.420 nan 0.000 0.216 260 P C 1.732 178.880 177.300 -0.253 0.000 1.153 260 P CA 1.839 64.574 63.100 -0.609 0.000 0.858 260 P CB -0.238 31.111 31.700 -0.584 0.000 0.789 261 G N -0.121 108.425 108.800 -0.424 0.000 2.422 261 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 261 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 261 G C 1.631 176.494 174.900 -0.061 0.000 1.146 261 G CA 0.913 45.813 45.100 -0.333 0.000 0.769 261 G HN 0.330 nan 8.290 nan 0.000 0.547 262 A N 0.226 122.915 122.820 -0.219 0.000 1.930 262 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 262 A C 2.525 180.143 177.584 0.056 0.000 1.175 262 A CA 2.304 54.349 52.037 0.013 0.000 0.627 262 A CB -0.758 18.195 19.000 -0.077 0.000 0.815 262 A HN 0.288 nan 8.150 nan 0.000 0.443 263 T N -0.502 114.075 114.554 0.039 0.000 2.708 263 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 263 T C 2.110 176.872 174.700 0.105 0.000 1.037 263 T CA 1.679 63.848 62.100 0.116 0.000 1.146 263 T CB -0.360 68.665 68.868 0.261 0.000 0.865 263 T HN 0.482 nan 8.240 nan 0.000 0.435 264 S N 0.265 116.027 115.700 0.104 0.000 2.537 264 S HA 0.111 4.581 4.470 -0.000 0.000 0.240 264 S C 1.474 176.141 174.600 0.112 0.000 0.981 264 S CA 0.398 58.662 58.200 0.107 0.000 0.948 264 S CB -0.464 62.804 63.200 0.113 0.000 0.759 264 S HN 0.415 nan 8.310 nan 0.000 0.531 265 L N 0.003 121.299 121.223 0.123 0.000 2.640 265 L HA 0.319 4.659 4.340 -0.000 0.000 0.230 265 L C 1.584 178.497 176.870 0.072 0.000 1.123 265 L CA 0.416 55.319 54.840 0.105 0.000 0.900 265 L CB -0.003 42.139 42.059 0.138 0.000 1.146 265 L HN 0.481 nan 8.230 nan 0.000 0.484 266 G N 0.429 109.270 108.800 0.067 0.000 2.143 266 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 266 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 266 G C 0.289 175.217 174.900 0.047 0.000 0.981 266 G CA -0.031 45.099 45.100 0.050 0.000 0.665 266 G HN 0.217 nan 8.290 nan 0.000 0.528 267 M N -0.681 118.954 119.600 0.057 0.000 2.226 267 M HA 0.351 4.830 4.480 -0.000 0.000 0.324 267 M C 1.110 177.436 176.300 0.043 0.000 1.112 267 M CA -0.431 54.899 55.300 0.050 0.000 1.176 267 M CB 0.554 33.190 32.600 0.061 0.000 1.430 267 M HN 0.108 nan 8.290 nan 0.000 0.462 268 R N 1.636 122.154 120.500 0.030 0.000 2.878 268 R HA 0.213 4.553 4.340 -0.000 0.000 0.239 268 R C -1.587 174.735 176.300 0.037 0.000 1.515 268 R CA -0.013 56.100 56.100 0.021 0.000 1.210 268 R CB -0.547 29.749 30.300 -0.007 0.000 1.209 268 R HN 0.451 nan 8.270 nan 0.000 0.610 269 V N 4.591 124.540 119.914 0.058 0.000 2.320 269 V HA 0.172 4.292 4.120 -0.000 0.000 0.265 269 V C 0.041 176.184 176.094 0.082 0.000 1.048 269 V CA -0.494 61.858 62.300 0.087 0.000 0.865 269 V CB 0.928 32.824 31.823 0.122 0.000 1.043 269 V HN 0.554 nan 8.190 nan 0.000 0.474 270 Q N 3.780 123.636 119.800 0.093 0.000 2.230 270 Q HA 0.717 5.056 4.340 -0.000 0.000 0.253 270 Q C -0.085 176.007 176.000 0.153 0.000 0.919 270 Q CA -0.094 55.766 55.803 0.095 0.000 0.908 270 Q CB 1.771 30.556 28.738 0.077 0.000 1.245 270 Q HN 0.851 nan 8.270 nan 0.000 0.437 271 A N 3.295 126.195 122.820 0.133 0.000 2.271 271 A HA 0.596 4.916 4.320 -0.000 0.000 0.288 271 A C -1.569 176.178 177.584 0.271 0.000 1.094 271 A CA -0.256 51.886 52.037 0.175 0.000 0.828 271 A CB 0.490 19.536 19.000 0.077 0.000 1.091 271 A HN 0.765 nan 8.150 nan 0.000 0.493 272 Y N 0.982 121.385 120.300 0.171 0.000 2.330 272 Y HA 0.449 4.998 4.550 -0.000 0.000 0.324 272 Y C -0.920 175.060 175.900 0.133 0.000 1.093 272 Y CA -0.899 57.325 58.100 0.206 0.000 1.103 272 Y CB 1.375 40.097 38.460 0.437 0.000 1.183 272 Y HN 0.731 nan 8.280 nan 0.000 0.433 273 L N 7.411 128.471 121.223 -0.271 0.000 2.455 273 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 273 L C -1.419 175.394 176.870 -0.095 0.000 1.174 273 L CA 0.165 54.901 54.840 -0.174 0.000 0.869 273 L CB -0.057 41.876 42.059 -0.211 0.000 1.130 273 L HN 0.661 nan 8.230 nan 0.000 0.474 274 Y N 4.767 124.994 120.300 -0.122 0.000 2.331 274 Y HA 0.439 4.989 4.550 -0.000 0.000 0.338 274 Y C -0.625 175.224 175.900 -0.086 0.000 0.976 274 Y CA -0.530 57.516 58.100 -0.090 0.000 1.137 274 Y CB 0.878 39.239 38.460 -0.164 0.000 1.172 274 Y HN 0.651 nan 8.280 nan 0.000 0.478 275 D N 4.105 124.133 120.400 -0.619 0.000 2.278 275 D HA 0.627 5.267 4.640 -0.000 0.000 0.245 275 D C -0.116 175.777 176.300 -0.678 0.000 1.052 275 D CA 0.778 54.489 54.000 -0.482 0.000 0.834 275 D CB 1.743 42.388 40.800 -0.259 0.000 1.194 275 D HN 1.032 nan 8.370 nan 0.000 0.481 276 G N 1.399 109.981 108.800 -0.364 0.000 2.343 276 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.465 276 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.465 276 G C -1.442 173.556 174.900 0.163 0.000 1.282 276 G CA -1.094 43.923 45.100 -0.138 0.000 0.996 276 G HN 0.363 nan 8.290 nan 0.000 0.521 277 Y N -0.384 120.024 120.300 0.179 0.000 2.425 277 Y HA 0.551 5.101 4.550 -0.000 0.000 0.331 277 Y C -0.009 176.163 175.900 0.454 0.000 1.157 277 Y CA 0.274 58.535 58.100 0.268 0.000 1.372 277 Y CB 0.930 39.529 38.460 0.232 0.000 1.253 277 Y HN 0.850 nan 8.280 nan 0.000 0.536 278 W N 7.031 128.116 121.300 -0.357 0.000 3.624 278 W HA 0.475 5.135 4.660 -0.000 0.000 0.312 278 W C -2.102 174.056 176.519 -0.602 0.000 1.203 278 W CA -0.575 56.572 57.345 -0.330 0.000 1.225 278 W CB 1.381 30.701 29.460 -0.234 0.000 1.321 278 W HN 0.534 nan 8.180 nan 0.000 0.506 279 E N 3.392 122.824 120.200 -1.281 0.000 2.321 279 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 279 E C -1.665 174.293 176.600 -1.071 0.000 0.902 279 E CA -0.538 55.269 56.400 -0.989 0.000 0.758 279 E CB 1.789 31.072 29.700 -0.697 0.000 1.213 279 E HN 0.341 nan 8.360 nan 0.000 0.426 280 D N 3.776 123.700 120.400 -0.794 0.000 2.317 280 D HA 0.183 4.823 4.640 -0.000 0.000 0.252 280 D C 0.281 176.499 176.300 -0.137 0.000 1.174 280 D CA -0.190 53.560 54.000 -0.415 0.000 0.866 280 D CB 0.595 41.283 40.800 -0.187 0.000 1.127 280 D HN 0.588 nan 8.370 nan 0.000 0.467 281 I N 1.144 121.697 120.570 -0.028 0.000 3.424 281 I HA 0.439 4.609 4.170 -0.000 0.000 0.339 281 I C 0.830 177.033 176.117 0.144 0.000 1.549 281 I CA -0.787 60.571 61.300 0.097 0.000 1.049 281 I CB 0.823 38.903 38.000 0.133 0.000 1.439 281 I HN 0.299 nan 8.210 nan 0.000 0.500 282 G N 1.350 110.193 108.800 0.072 0.000 3.088 282 G HA2 0.207 4.167 3.960 -0.000 0.000 0.217 282 G HA3 0.207 4.167 3.960 -0.000 0.000 0.217 282 G C 0.486 175.397 174.900 0.019 0.000 1.159 282 G CA 0.558 45.675 45.100 0.028 0.000 0.760 282 G HN 0.511 nan 8.290 nan 0.000 0.550 283 T N -2.178 112.407 114.554 0.053 0.000 2.924 283 T HA 0.538 4.888 4.350 -0.000 0.000 0.291 283 T C 1.212 175.968 174.700 0.093 0.000 1.045 283 T CA -0.830 61.299 62.100 0.048 0.000 1.015 283 T CB 1.960 70.855 68.868 0.045 0.000 1.103 283 T HN -0.231 nan 8.240 nan 0.000 0.496 284 I N 0.917 121.531 120.570 0.073 0.000 2.076 284 I HA -0.140 4.030 4.170 -0.000 0.000 0.237 284 I C 2.631 178.869 176.117 0.202 0.000 1.059 284 I CA 1.730 63.103 61.300 0.122 0.000 1.317 284 I CB -1.197 36.844 38.000 0.069 0.000 1.037 284 I HN 0.964 nan 8.210 nan 0.000 0.398 285 E N 0.607 120.888 120.200 0.136 0.000 2.086 285 E HA -0.277 4.073 4.350 -0.000 0.000 0.200 285 E C 2.189 178.916 176.600 0.213 0.000 1.012 285 E CA 1.995 58.486 56.400 0.150 0.000 0.812 285 E CB -0.028 29.730 29.700 0.095 0.000 0.743 285 E HN 0.492 nan 8.360 nan 0.000 0.453 286 A N -0.003 122.918 122.820 0.168 0.000 1.969 286 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 286 A C 1.927 179.614 177.584 0.173 0.000 1.169 286 A CA 1.017 53.139 52.037 0.142 0.000 0.635 286 A CB -0.688 18.363 19.000 0.085 0.000 0.810 286 A HN 0.479 nan 8.150 nan 0.000 0.445 287 F N -0.740 119.256 119.950 0.076 0.000 2.102 287 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 287 F C 2.089 177.952 175.800 0.106 0.000 1.105 287 F CA 1.819 59.859 58.000 0.067 0.000 1.239 287 F CB -0.580 38.454 39.000 0.057 0.000 0.991 287 F HN 0.395 nan 8.300 nan 0.000 0.474 288 Y N 1.584 121.951 120.300 0.111 0.000 2.070 288 Y HA -0.313 4.237 4.550 -0.000 0.000 0.280 288 Y C 2.369 178.240 175.900 -0.049 0.000 1.148 288 Y CA 2.371 60.481 58.100 0.016 0.000 1.125 288 Y CB -0.954 37.556 38.460 0.084 0.000 0.975 288 Y HN 0.049 nan 8.280 nan 0.000 0.492 289 N N 0.561 119.289 118.700 0.047 0.000 2.120 289 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 289 N C 1.987 177.443 175.510 -0.091 0.000 1.024 289 N CA 1.535 54.556 53.050 -0.048 0.000 0.852 289 N CB -0.835 37.717 38.487 0.108 0.000 1.003 289 N HN 0.553 nan 8.380 nan 0.000 0.424 290 A N 1.652 124.429 122.820 -0.071 0.000 1.902 290 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 290 A C 2.124 179.630 177.584 -0.132 0.000 1.181 290 A CA 1.172 53.178 52.037 -0.052 0.000 0.623 290 A CB -0.451 18.515 19.000 -0.056 0.000 0.818 290 A HN 0.255 nan 8.150 nan 0.000 0.443 291 N N 0.085 118.603 118.700 -0.305 0.000 2.084 291 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 291 N C 1.654 177.012 175.510 -0.253 0.000 1.030 291 N CA 1.187 54.050 53.050 -0.312 0.000 0.849 291 N CB -0.297 37.898 38.487 -0.486 0.000 1.012 291 N HN 0.303 nan 8.380 nan 0.000 0.423 292 L N 0.945 121.950 121.223 -0.363 0.000 2.131 292 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 292 L C 2.337 179.103 176.870 -0.173 0.000 1.092 292 L CA 1.149 55.755 54.840 -0.390 0.000 0.759 292 L CB -1.568 40.117 42.059 -0.625 0.000 0.903 292 L HN 0.188 nan 8.230 nan 0.000 0.435 293 G N 1.079 109.825 108.800 -0.090 0.000 2.499 293 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.221 293 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.221 293 G C 1.506 176.422 174.900 0.026 0.000 1.109 293 G CA 0.902 46.009 45.100 0.011 0.000 0.749 293 G HN 0.608 nan 8.290 nan 0.000 0.568 294 I N -0.325 120.257 120.570 0.019 0.000 2.830 294 I HA 0.007 4.177 4.170 -0.000 0.000 0.263 294 I C 2.310 178.441 176.117 0.024 0.000 1.230 294 I CA 1.537 62.860 61.300 0.038 0.000 1.480 294 I CB -0.759 37.286 38.000 0.076 0.000 1.095 294 I HN 0.122 nan 8.210 nan 0.000 0.455 295 T N -1.109 113.462 114.554 0.027 0.000 3.148 295 T HA 0.046 4.396 4.350 -0.000 0.000 0.253 295 T C 0.835 175.585 174.700 0.084 0.000 1.134 295 T CA -0.237 61.899 62.100 0.061 0.000 1.051 295 T CB -0.319 68.611 68.868 0.103 0.000 0.959 295 T HN 0.405 nan 8.240 nan 0.000 0.525 296 K N 1.457 121.895 120.400 0.064 0.000 2.414 296 K HA 0.180 4.500 4.320 -0.000 0.000 0.272 296 K C -0.550 176.062 176.600 0.020 0.000 0.993 296 K CA 0.048 56.362 56.287 0.046 0.000 0.964 296 K CB 0.394 32.916 32.500 0.037 0.000 0.925 296 K HN 0.205 nan 8.250 nan 0.000 0.487 297 K N 3.219 123.625 120.400 0.010 0.000 2.316 297 K HA 0.258 4.578 4.320 -0.000 0.000 0.251 297 K C -1.756 174.843 176.600 -0.002 0.000 0.934 297 K CA -1.676 54.611 56.287 -0.000 0.000 0.802 297 K CB 1.744 34.240 32.500 -0.007 0.000 1.171 297 K HN 0.472 nan 8.250 nan 0.000 0.426 298 P HA -0.023 nan 4.420 nan 0.000 0.236 298 P C -0.360 176.935 177.300 -0.009 0.000 1.177 298 P CA 0.437 63.533 63.100 -0.007 0.000 0.773 298 P CB 0.227 31.923 31.700 -0.007 0.000 0.878 299 V N -5.185 114.723 119.914 -0.010 0.000 3.178 299 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 299 V C -3.416 172.664 176.094 -0.024 0.000 1.262 299 V CA -2.915 59.374 62.300 -0.019 0.000 1.030 299 V CB 1.582 33.389 31.823 -0.026 0.000 1.074 299 V HN -0.330 nan 8.190 nan 0.000 0.438 300 P HA 0.447 nan 4.420 nan 0.000 0.284 300 P C -0.367 176.868 177.300 -0.108 0.000 1.253 300 P CA -0.130 62.933 63.100 -0.062 0.000 0.800 300 P CB 0.865 32.525 31.700 -0.067 0.000 0.961 301 D N 1.023 121.352 120.400 -0.118 0.000 2.144 301 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 301 D C 0.164 176.261 176.300 -0.339 0.000 0.984 301 D CA 1.529 55.443 54.000 -0.144 0.000 0.834 301 D CB -0.214 40.566 40.800 -0.033 0.000 0.955 301 D HN 0.319 nan 8.370 nan 0.000 0.465 302 F N 0.442 119.993 119.950 -0.666 0.000 2.507 302 F HA 0.428 4.955 4.527 -0.000 0.000 0.325 302 F C -0.798 174.798 175.800 -0.340 0.000 1.116 302 F CA -0.888 56.709 58.000 -0.671 0.000 0.930 302 F CB 1.624 39.975 39.000 -1.082 0.000 1.146 302 F HN -0.406 nan 8.300 nan 0.000 0.447 303 S N 6.259 121.200 115.700 -1.264 0.000 2.482 303 S HA 0.382 4.852 4.470 -0.000 0.000 0.303 303 S C 0.381 174.263 174.600 -1.197 0.000 1.091 303 S CA -0.447 57.267 58.200 -0.811 0.000 1.057 303 S CB 1.247 64.199 63.200 -0.414 0.000 1.031 303 S HN 0.664 nan 8.310 nan 0.000 0.485 304 F N 1.036 120.610 119.950 -0.627 0.000 2.187 304 F HA 0.114 4.641 4.527 -0.000 0.000 0.295 304 F C 1.057 176.700 175.800 -0.262 0.000 1.091 304 F CA 0.726 58.470 58.000 -0.428 0.000 1.308 304 F CB -0.104 38.718 39.000 -0.297 0.000 1.030 304 F HN 0.611 nan 8.300 nan 0.000 0.487 305 Y N 1.012 121.286 120.300 -0.043 0.000 2.299 305 Y HA 0.321 4.871 4.550 -0.000 0.000 0.335 305 Y C -0.192 175.620 175.900 -0.148 0.000 1.287 305 Y CA -0.588 57.480 58.100 -0.054 0.000 1.424 305 Y CB 0.492 38.953 38.460 0.001 0.000 1.326 305 Y HN 0.005 nan 8.280 nan 0.000 0.567 306 D N 3.460 123.184 120.400 -1.126 0.000 2.747 306 D HA 0.095 4.735 4.640 -0.000 0.000 0.218 306 D C 0.189 175.992 176.300 -0.829 0.000 1.230 306 D CA -0.511 53.044 54.000 -0.741 0.000 0.774 306 D CB 1.384 41.924 40.800 -0.433 0.000 1.667 306 D HN 0.771 nan 8.370 nan 0.000 0.499 307 R N 0.844 121.068 120.500 -0.460 0.000 2.133 307 R HA -0.214 4.126 4.340 -0.000 0.000 0.245 307 R C 1.991 178.177 176.300 -0.190 0.000 1.137 307 R CA 2.999 58.955 56.100 -0.241 0.000 0.947 307 R CB 0.036 30.286 30.300 -0.082 0.000 0.865 307 R HN 0.464 nan 8.270 nan 0.000 0.437 308 S N -1.911 113.686 115.700 -0.171 0.000 2.468 308 S HA 0.242 4.712 4.470 -0.000 0.000 0.226 308 S C 0.741 175.273 174.600 -0.114 0.000 1.051 308 S CA 0.108 58.245 58.200 -0.105 0.000 0.943 308 S CB 1.008 64.165 63.200 -0.071 0.000 0.810 308 S HN 0.277 nan 8.310 nan 0.000 0.509 309 A N 3.274 125.980 122.820 -0.189 0.000 3.204 309 A HA 0.596 4.916 4.320 -0.000 0.000 0.327 309 A C -2.769 174.609 177.584 -0.342 0.000 0.998 309 A CA -1.593 50.321 52.037 -0.204 0.000 0.891 309 A CB 0.414 19.318 19.000 -0.160 0.000 1.061 309 A HN 0.359 nan 8.150 nan 0.000 0.478 310 P HA 0.222 nan 4.420 nan 0.000 0.274 310 P C -0.372 176.557 177.300 -0.618 0.000 1.246 310 P CA -0.162 62.623 63.100 -0.525 0.000 0.795 310 P CB 1.052 32.478 31.700 -0.457 0.000 1.006 311 I N 2.153 122.539 120.570 -0.307 0.000 2.322 311 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 311 I C 0.759 176.916 176.117 0.067 0.000 1.060 311 I CA -0.585 60.627 61.300 -0.147 0.000 1.309 311 I CB -1.162 36.807 38.000 -0.052 0.000 1.415 311 I HN 0.335 nan 8.210 nan 0.000 0.492 312 Y N 4.831 125.323 120.300 0.321 0.000 2.260 312 Y HA 0.458 5.008 4.550 -0.000 0.000 0.339 312 Y C 1.239 177.372 175.900 0.389 0.000 1.317 312 Y CA 0.108 58.404 58.100 0.327 0.000 1.514 312 Y CB 0.819 39.455 38.460 0.294 0.000 1.382 312 Y HN 0.550 nan 8.280 nan 0.000 0.581 313 T N -0.933 113.829 114.554 0.346 0.000 2.663 313 T HA 0.067 4.417 4.350 -0.000 0.000 0.305 313 T C -1.794 172.827 174.700 -0.131 0.000 1.660 313 T CA -0.915 61.276 62.100 0.151 0.000 0.976 313 T CB 1.183 70.122 68.868 0.119 0.000 1.705 313 T HN 0.637 nan 8.240 nan 0.000 0.494 314 Q N 1.377 121.038 119.800 -0.232 0.000 2.332 314 Q HA 0.334 4.674 4.340 -0.000 0.000 0.263 314 Q C -2.319 173.522 176.000 -0.265 0.000 0.979 314 Q CA -1.458 54.152 55.803 -0.320 0.000 0.885 314 Q CB 0.738 29.280 28.738 -0.326 0.000 1.218 314 Q HN 0.240 nan 8.270 nan 0.000 0.405 315 P HA 0.166 nan 4.420 nan 0.000 0.280 315 P C -0.732 176.172 177.300 -0.659 0.000 1.300 315 P CA 0.066 62.892 63.100 -0.455 0.000 0.785 315 P CB 0.745 32.173 31.700 -0.453 0.000 0.874 316 R N 2.031 122.222 120.500 -0.515 0.000 2.254 316 R HA 0.169 4.509 4.340 -0.000 0.000 0.193 316 R C 0.202 176.352 176.300 -0.250 0.000 0.929 316 R CA -0.025 55.855 56.100 -0.367 0.000 1.038 316 R CB -0.149 30.045 30.300 -0.177 0.000 1.009 316 R HN 0.524 nan 8.270 nan 0.000 0.512 317 Y N -0.941 119.354 120.300 -0.008 0.000 4.604 317 Y HA -0.255 4.294 4.550 -0.000 0.000 0.230 317 Y C -0.258 175.656 175.900 0.023 0.000 1.066 317 Y CA -0.698 57.404 58.100 0.004 0.000 1.990 317 Y CB -1.630 36.833 38.460 0.005 0.000 1.619 317 Y HN 0.010 nan 8.280 nan 0.000 0.649 318 L N 2.666 123.967 121.223 0.130 0.000 2.483 318 L HA 0.122 4.462 4.340 -0.000 0.000 0.275 318 L C -0.920 176.017 176.870 0.111 0.000 1.220 318 L CA -1.192 53.732 54.840 0.140 0.000 0.833 318 L CB -0.214 41.914 42.059 0.115 0.000 1.102 318 L HN -0.068 nan 8.230 nan 0.000 0.490 319 P HA 0.240 nan 4.420 nan 0.000 0.274 319 P C -2.709 174.610 177.300 0.032 0.000 1.246 319 P CA -1.304 61.821 63.100 0.043 0.000 0.795 319 P CB -0.143 31.558 31.700 0.001 0.000 1.006 320 P HA 0.034 nan 4.420 nan 0.000 0.270 320 P C -0.047 177.254 177.300 0.002 0.000 1.223 320 P CA 0.059 63.161 63.100 0.004 0.000 0.785 320 P CB 0.297 31.994 31.700 -0.005 0.000 0.923 321 S N 0.765 116.465 115.700 0.000 0.000 2.562 321 S HA 0.125 4.595 4.470 -0.000 0.000 0.281 321 S C 0.307 174.901 174.600 -0.009 0.000 1.333 321 S CA -0.075 58.126 58.200 0.001 0.000 1.052 321 S CB 0.024 63.223 63.200 -0.001 0.000 0.884 321 S HN 0.330 nan 8.310 nan 0.000 0.506 322 K N 2.576 122.969 120.400 -0.012 0.000 2.235 322 K HA 0.483 4.802 4.320 -0.000 0.000 0.266 322 K C -0.988 175.603 176.600 -0.014 0.000 0.980 322 K CA -0.106 56.170 56.287 -0.019 0.000 0.849 322 K CB 0.681 33.162 32.500 -0.032 0.000 1.098 322 K HN 0.546 nan 8.250 nan 0.000 0.445 323 M N 5.791 125.383 119.600 -0.014 0.000 2.197 323 M HA 0.195 4.675 4.480 -0.000 0.000 0.301 323 M C 0.044 176.337 176.300 -0.012 0.000 0.987 323 M CA -0.637 54.656 55.300 -0.011 0.000 0.921 323 M CB 1.827 34.422 32.600 -0.008 0.000 1.569 323 M HN 0.632 nan 8.290 nan 0.000 0.431 324 L N 2.175 123.390 121.223 -0.012 0.000 2.127 324 L HA 0.253 4.593 4.340 -0.000 0.000 0.203 324 L C 0.097 176.961 176.870 -0.010 0.000 1.080 324 L CA 1.976 56.809 54.840 -0.012 0.000 0.768 324 L CB 0.409 42.460 42.059 -0.013 0.000 0.924 324 L HN 0.747 nan 8.230 nan 0.000 0.444 325 D N -0.099 120.296 120.400 -0.009 0.000 2.914 325 D HA 0.344 4.984 4.640 -0.000 0.000 0.236 325 D C -1.259 175.038 176.300 -0.005 0.000 1.405 325 D CA 0.344 54.340 54.000 -0.006 0.000 0.900 325 D CB 0.347 41.142 40.800 -0.007 0.000 1.518 325 D HN 0.260 nan 8.370 nan 0.000 0.548 326 A N 1.867 124.686 122.820 -0.001 0.000 2.287 326 A HA 0.489 4.809 4.320 -0.000 0.000 0.317 326 A C -0.284 177.312 177.584 0.021 0.000 1.220 326 A CA -0.731 51.308 52.037 0.003 0.000 0.835 326 A CB 1.070 20.070 19.000 0.000 0.000 1.180 326 A HN 0.263 nan 8.150 nan 0.000 0.500 327 D N 3.413 123.836 120.400 0.038 0.000 2.468 327 D HA 0.220 4.860 4.640 -0.000 0.000 0.218 327 D C -0.810 175.566 176.300 0.128 0.000 1.155 327 D CA 0.177 54.223 54.000 0.078 0.000 0.924 327 D CB 1.071 41.936 40.800 0.108 0.000 1.029 327 D HN 0.309 nan 8.370 nan 0.000 0.515 328 V N 4.073 124.043 119.914 0.093 0.000 2.328 328 V HA 0.504 4.624 4.120 -0.000 0.000 0.278 328 V C -0.253 175.903 176.094 0.104 0.000 1.021 328 V CA -0.243 62.126 62.300 0.115 0.000 0.838 328 V CB 1.121 32.978 31.823 0.057 0.000 0.999 328 V HN 0.520 nan 8.190 nan 0.000 0.447 329 T N 2.096 116.744 114.554 0.156 0.000 2.823 329 T HA 0.445 4.794 4.350 -0.000 0.000 0.279 329 T C -0.212 174.538 174.700 0.083 0.000 0.998 329 T CA -0.319 61.810 62.100 0.048 0.000 0.994 329 T CB 1.255 70.058 68.868 -0.107 0.000 0.960 329 T HN 0.814 nan 8.240 nan 0.000 0.448 330 D N 1.762 122.195 120.400 0.055 0.000 2.810 330 D HA -0.130 4.510 4.640 -0.000 0.000 0.224 330 D C -0.259 176.111 176.300 0.116 0.000 1.222 330 D CA 0.974 55.026 54.000 0.087 0.000 0.698 330 D CB -1.128 39.734 40.800 0.104 0.000 0.961 330 D HN 0.611 nan 8.370 nan 0.000 0.403 331 S N -1.197 114.543 115.700 0.066 0.000 2.720 331 S HA 0.735 5.204 4.470 -0.000 0.000 0.287 331 S C -0.359 174.245 174.600 0.007 0.000 1.168 331 S CA -0.731 57.489 58.200 0.035 0.000 0.832 331 S CB 3.128 66.352 63.200 0.039 0.000 1.166 331 S HN 0.026 nan 8.310 nan 0.000 0.493 332 V N 2.172 122.076 119.914 -0.017 0.000 2.656 332 V HA 0.563 4.682 4.120 -0.000 0.000 0.307 332 V C -1.385 174.690 176.094 -0.032 0.000 1.051 332 V CA -0.620 61.665 62.300 -0.026 0.000 0.893 332 V CB 1.736 33.535 31.823 -0.039 0.000 0.999 332 V HN 0.654 nan 8.190 nan 0.000 0.426 333 I N 3.998 124.550 120.570 -0.030 0.000 2.389 333 I HA 0.537 4.707 4.170 -0.000 0.000 0.288 333 I C 0.768 176.860 176.117 -0.042 0.000 0.999 333 I CA -0.091 61.190 61.300 -0.031 0.000 1.129 333 I CB 1.191 39.178 38.000 -0.020 0.000 1.288 333 I HN 0.681 nan 8.210 nan 0.000 0.444 334 G N 5.024 113.793 108.800 -0.051 0.000 2.510 334 G HA2 0.342 4.302 3.960 -0.000 0.000 0.280 334 G HA3 0.342 4.302 3.960 -0.000 0.000 0.280 334 G C -0.138 174.731 174.900 -0.051 0.000 1.386 334 G CA -0.492 44.566 45.100 -0.070 0.000 1.047 334 G HN 0.631 nan 8.290 nan 0.000 0.527 335 E N -0.663 119.499 120.200 -0.064 0.000 2.418 335 E HA 0.342 4.692 4.350 -0.000 0.000 0.261 335 E C 1.101 177.713 176.600 0.019 0.000 1.070 335 E CA 0.640 57.022 56.400 -0.030 0.000 0.931 335 E CB 0.392 30.061 29.700 -0.051 0.000 0.954 335 E HN 0.823 nan 8.360 nan 0.000 0.439 336 G N 1.973 110.812 108.800 0.066 0.000 2.441 336 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.298 336 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.298 336 G C 0.115 175.123 174.900 0.180 0.000 0.949 336 G CA 0.087 45.281 45.100 0.157 0.000 1.072 336 G HN 0.475 nan 8.290 nan 0.000 0.512 337 C N -1.223 118.126 119.300 0.081 0.000 2.480 337 C HA 0.633 5.093 4.460 -0.000 0.000 0.358 337 C C 0.990 176.011 174.990 0.052 0.000 1.309 337 C CA -0.583 58.476 59.018 0.068 0.000 2.465 337 C CB 1.691 29.443 27.740 0.021 0.000 2.379 337 C HN 0.463 nan 8.230 nan 0.000 0.642 338 V N 2.642 122.582 119.914 0.043 0.000 2.454 338 V HA 0.275 4.395 4.120 -0.000 0.000 0.267 338 V C -0.571 175.525 176.094 0.004 0.000 0.993 338 V CA 0.048 62.356 62.300 0.014 0.000 0.836 338 V CB 0.213 32.044 31.823 0.013 0.000 1.055 338 V HN 0.624 nan 8.190 nan 0.000 0.452 339 I N 4.378 124.945 120.570 -0.004 0.000 2.499 339 I HA 0.516 4.686 4.170 -0.000 0.000 0.296 339 I C 0.703 176.813 176.117 -0.012 0.000 0.992 339 I CA 0.195 61.489 61.300 -0.009 0.000 1.297 339 I CB 1.112 39.105 38.000 -0.010 0.000 1.410 339 I HN 0.322 nan 8.210 nan 0.000 0.507 340 K N 2.917 123.308 120.400 -0.015 0.000 2.220 340 K HA 0.391 4.711 4.320 -0.000 0.000 0.265 340 K C -0.437 176.153 176.600 -0.017 0.000 0.988 340 K CA -0.636 55.642 56.287 -0.015 0.000 1.369 340 K CB -0.133 32.357 32.500 -0.015 0.000 2.234 340 K HN 0.578 nan 8.250 nan 0.000 0.900 341 N N 0.808 119.497 118.700 -0.018 0.000 2.482 341 N HA 0.240 4.980 4.740 -0.000 0.000 0.242 341 N C -0.027 175.467 175.510 -0.028 0.000 1.100 341 N CA -0.547 52.492 53.050 -0.019 0.000 0.946 341 N CB -0.099 38.378 38.487 -0.016 0.000 1.227 341 N HN 0.526 nan 8.380 nan 0.000 0.508 342 C N -0.462 118.819 119.300 -0.032 0.000 3.316 342 C HA 0.649 5.109 4.460 -0.000 0.000 0.360 342 C C -1.410 173.540 174.990 -0.067 0.000 1.560 342 C CA -1.346 57.639 59.018 -0.055 0.000 1.229 342 C CB 1.016 28.720 27.740 -0.059 0.000 1.823 342 C HN 0.584 nan 8.230 nan 0.000 0.440 343 K N 0.659 120.980 120.400 -0.133 0.000 2.376 343 K HA 0.752 5.072 4.320 -0.000 0.000 0.257 343 K C -1.495 174.912 176.600 -0.321 0.000 0.939 343 K CA -0.248 55.897 56.287 -0.236 0.000 0.809 343 K CB 1.761 34.039 32.500 -0.369 0.000 1.121 343 K HN 0.621 nan 8.250 nan 0.000 0.425 344 I N 3.588 124.030 120.570 -0.213 0.000 2.466 344 I HA 0.236 4.406 4.170 -0.000 0.000 0.279 344 I C -0.794 175.376 176.117 0.089 0.000 1.033 344 I CA -0.567 60.673 61.300 -0.100 0.000 1.123 344 I CB 1.034 39.024 38.000 -0.016 0.000 1.237 344 I HN 0.557 nan 8.210 nan 0.000 0.460 345 H N 4.141 123.235 119.070 0.039 0.000 2.505 345 H HA 0.285 4.840 4.556 -0.000 0.000 0.338 345 H C -0.253 175.151 175.328 0.126 0.000 1.057 345 H CA -1.198 54.893 56.048 0.071 0.000 1.202 345 H CB 1.116 30.920 29.762 0.069 0.000 1.466 345 H HN 0.563 nan 8.280 nan 0.000 0.499 346 H N 1.141 120.286 119.070 0.126 0.000 2.496 346 H HA -0.203 4.353 4.556 -0.000 0.000 0.323 346 H C -1.210 174.140 175.328 0.036 0.000 1.054 346 H CA 0.522 56.605 56.048 0.059 0.000 1.095 346 H CB -1.162 28.635 29.762 0.058 0.000 1.595 346 H HN 0.541 nan 8.280 nan 0.000 0.388 347 S N -0.363 115.290 115.700 -0.079 0.000 2.651 347 S HA 0.732 5.202 4.470 -0.000 0.000 0.279 347 S C -0.659 173.872 174.600 -0.114 0.000 1.148 347 S CA -0.329 57.796 58.200 -0.124 0.000 0.837 347 S CB 2.642 65.820 63.200 -0.035 0.000 1.138 347 S HN 0.216 nan 8.310 nan 0.000 0.478 348 V N 2.024 121.870 119.914 -0.114 0.000 2.409 348 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 348 V C -0.824 175.232 176.094 -0.063 0.000 1.020 348 V CA -0.599 61.644 62.300 -0.095 0.000 0.848 348 V CB 1.514 33.261 31.823 -0.126 0.000 0.990 348 V HN 0.645 nan 8.190 nan 0.000 0.430 349 V N 4.652 124.535 119.914 -0.052 0.000 2.311 349 V HA 0.569 4.689 4.120 -0.000 0.000 0.275 349 V C 0.991 177.055 176.094 -0.049 0.000 1.022 349 V CA -0.290 61.985 62.300 -0.041 0.000 0.830 349 V CB 1.276 33.081 31.823 -0.031 0.000 1.012 349 V HN 0.948 nan 8.190 nan 0.000 0.452 350 G N 4.290 113.060 108.800 -0.050 0.000 2.636 350 G HA2 0.422 4.382 3.960 -0.000 0.000 0.246 350 G HA3 0.422 4.382 3.960 -0.000 0.000 0.246 350 G C 0.154 175.012 174.900 -0.069 0.000 1.216 350 G CA -0.758 44.304 45.100 -0.063 0.000 0.854 350 G HN 1.001 nan 8.290 nan 0.000 0.572 351 L N -1.076 120.094 121.223 -0.089 0.000 2.559 351 L HA 0.256 4.596 4.340 -0.000 0.000 0.282 351 L C 0.845 177.644 176.870 -0.118 0.000 1.232 351 L CA -0.240 54.543 54.840 -0.094 0.000 0.885 351 L CB 0.121 42.109 42.059 -0.118 0.000 1.131 351 L HN 0.857 nan 8.230 nan 0.000 0.498 352 R N 0.726 121.171 120.500 -0.091 0.000 3.875 352 R HA -0.144 4.195 4.340 -0.000 0.000 0.321 352 R C 0.109 176.376 176.300 -0.056 0.000 1.196 352 R CA 0.673 56.690 56.100 -0.138 0.000 0.868 352 R CB -2.376 27.598 30.300 -0.544 0.000 1.333 352 R HN 0.853 nan 8.270 nan 0.000 0.522 353 S N -0.063 115.622 115.700 -0.025 0.000 2.579 353 S HA 0.207 4.677 4.470 -0.000 0.000 0.275 353 S C 0.450 175.059 174.600 0.014 0.000 1.345 353 S CA -0.149 58.038 58.200 -0.022 0.000 1.031 353 S CB 1.193 64.379 63.200 -0.023 0.000 0.892 353 S HN 0.347 nan 8.310 nan 0.000 0.529 354 C N 3.852 123.152 119.300 -0.000 0.000 2.455 354 C HA 0.480 4.940 4.460 -0.000 0.000 0.321 354 C C -0.118 174.870 174.990 -0.004 0.000 1.102 354 C CA -0.758 58.266 59.018 0.011 0.000 1.413 354 C CB -1.138 26.613 27.740 0.017 0.000 1.952 354 C HN 0.724 nan 8.230 nan 0.000 0.428 355 I N 2.855 123.421 120.570 -0.006 0.000 2.336 355 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 355 I C 0.656 176.764 176.117 -0.014 0.000 0.991 355 I CA 0.401 61.692 61.300 -0.014 0.000 1.227 355 I CB 1.455 39.442 38.000 -0.020 0.000 1.366 355 I HN 0.526 nan 8.210 nan 0.000 0.466 356 S N 3.862 119.553 115.700 -0.015 0.000 2.652 356 S HA 0.224 4.694 4.470 -0.000 0.000 0.267 356 S C -0.141 174.447 174.600 -0.020 0.000 1.201 356 S CA -0.760 57.431 58.200 -0.014 0.000 0.996 356 S CB 0.430 63.624 63.200 -0.010 0.000 1.054 356 S HN 0.507 nan 8.310 nan 0.000 0.561 357 E N 0.860 121.050 120.200 -0.017 0.000 2.465 357 E HA 0.373 4.723 4.350 -0.000 0.000 0.260 357 E C 1.000 177.584 176.600 -0.026 0.000 0.980 357 E CA 0.928 57.316 56.400 -0.020 0.000 0.927 357 E CB -0.161 29.530 29.700 -0.015 0.000 0.934 357 E HN 0.868 nan 8.360 nan 0.000 0.459 358 G N 1.923 110.704 108.800 -0.033 0.000 2.283 358 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.280 358 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.280 358 G C 0.328 175.192 174.900 -0.060 0.000 1.029 358 G CA 0.215 45.288 45.100 -0.044 0.000 0.840 358 G HN 0.728 nan 8.290 nan 0.000 0.505 359 A N -0.744 122.039 122.820 -0.062 0.000 2.286 359 A HA 0.838 5.158 4.320 -0.000 0.000 0.286 359 A C 0.249 177.760 177.584 -0.123 0.000 1.097 359 A CA -0.324 51.671 52.037 -0.071 0.000 0.821 359 A CB 0.800 19.771 19.000 -0.048 0.000 1.076 359 A HN 0.823 nan 8.150 nan 0.000 0.490 360 I N 2.205 122.683 120.570 -0.154 0.000 2.468 360 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 360 I C -1.156 174.883 176.117 -0.131 0.000 1.038 360 I CA -0.285 60.867 61.300 -0.246 0.000 1.083 360 I CB 1.606 39.317 38.000 -0.481 0.000 1.223 360 I HN 0.352 nan 8.210 nan 0.000 0.443 361 I N 5.982 126.471 120.570 -0.135 0.000 2.371 361 I HA 0.347 4.517 4.170 -0.000 0.000 0.282 361 I C -0.064 176.037 176.117 -0.026 0.000 1.031 361 I CA -0.424 60.851 61.300 -0.041 0.000 1.180 361 I CB 0.931 38.908 38.000 -0.039 0.000 1.336 361 I HN 0.589 nan 8.210 nan 0.000 0.467 362 E N 5.764 126.006 120.200 0.070 0.000 2.145 362 E HA 0.260 4.610 4.350 -0.000 0.000 0.270 362 E C -0.812 175.879 176.600 0.152 0.000 0.906 362 E CA -0.656 55.826 56.400 0.137 0.000 0.761 362 E CB 1.372 31.191 29.700 0.197 0.000 1.116 362 E HN 0.397 nan 8.360 nan 0.000 0.408 363 D N 1.806 122.301 120.400 0.159 0.000 2.697 363 D HA -0.146 4.494 4.640 -0.000 0.000 0.238 363 D C -0.751 175.635 176.300 0.143 0.000 1.152 363 D CA 1.002 55.085 54.000 0.138 0.000 0.666 363 D CB -1.067 39.904 40.800 0.285 0.000 1.037 363 D HN 0.234 nan 8.370 nan 0.000 0.423 364 S N -0.407 115.327 115.700 0.056 0.000 2.667 364 S HA 0.708 5.178 4.470 -0.000 0.000 0.292 364 S C -0.611 174.000 174.600 0.018 0.000 1.126 364 S CA -0.859 57.403 58.200 0.103 0.000 0.881 364 S CB 2.637 65.888 63.200 0.085 0.000 1.132 364 S HN 0.205 nan 8.310 nan 0.000 0.492 365 L N 2.398 123.661 121.223 0.066 0.000 2.345 365 L HA 0.583 4.923 4.340 -0.000 0.000 0.274 365 L C -1.875 175.018 176.870 0.038 0.000 0.999 365 L CA -0.524 54.328 54.840 0.020 0.000 0.849 365 L CB 0.622 42.711 42.059 0.050 0.000 1.220 365 L HN 0.440 nan 8.230 nan 0.000 0.422 366 L N 6.298 127.524 121.223 0.005 0.000 2.255 366 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 366 L C 1.254 178.120 176.870 -0.007 0.000 1.046 366 L CA 0.143 54.984 54.840 0.001 0.000 0.816 366 L CB 1.410 43.462 42.059 -0.013 0.000 1.197 366 L HN 0.646 nan 8.230 nan 0.000 0.427 367 M N 1.403 121.006 119.600 0.005 0.000 2.229 367 M HA 0.116 4.596 4.480 -0.000 0.000 0.264 367 M C 1.274 177.552 176.300 -0.038 0.000 1.063 367 M CA 1.072 56.371 55.300 -0.001 0.000 1.114 367 M CB -0.943 31.663 32.600 0.011 0.000 1.387 367 M HN 0.800 nan 8.290 nan 0.000 0.420 368 G N -0.124 108.645 108.800 -0.050 0.000 2.445 368 G HA2 0.091 4.051 3.960 -0.000 0.000 0.212 368 G HA3 0.091 4.051 3.960 -0.000 0.000 0.212 368 G C -1.019 173.809 174.900 -0.119 0.000 1.217 368 G CA -0.226 44.824 45.100 -0.083 0.000 1.002 368 G HN 0.862 nan 8.290 nan 0.000 0.574 369 A N -1.403 121.310 122.820 -0.178 0.000 2.556 369 A HA 0.757 5.077 4.320 -0.000 0.000 0.294 369 A C 0.136 177.567 177.584 -0.255 0.000 1.091 369 A CA 0.634 52.518 52.037 -0.256 0.000 0.704 369 A CB 1.418 20.194 19.000 -0.374 0.000 1.300 369 A HN 0.602 nan 8.150 nan 0.000 0.406 370 D N -0.555 119.716 120.400 -0.216 0.000 2.349 370 D HA 0.216 4.856 4.640 -0.000 0.000 0.215 370 D C -0.348 175.964 176.300 0.021 0.000 1.016 370 D CA 1.684 55.658 54.000 -0.043 0.000 0.870 370 D CB 0.004 40.875 40.800 0.118 0.000 0.917 370 D HN 0.553 nan 8.370 nan 0.000 0.524 371 Y N -2.895 117.287 120.300 -0.196 0.000 2.741 371 Y HA 0.427 4.977 4.550 -0.000 0.000 0.339 371 Y C -1.710 174.052 175.900 -0.230 0.000 1.226 371 Y CA -1.706 56.266 58.100 -0.213 0.000 1.072 371 Y CB 0.234 38.650 38.460 -0.073 0.000 1.331 371 Y HN -0.288 nan 8.280 nan 0.000 0.453 372 Y N 1.241 121.612 120.300 0.119 0.000 2.323 372 Y HA 0.409 4.958 4.550 -0.000 0.000 0.331 372 Y C 0.035 176.036 175.900 0.169 0.000 1.092 372 Y CA -0.633 57.495 58.100 0.046 0.000 1.150 372 Y CB 1.476 39.964 38.460 0.046 0.000 1.200 372 Y HN 0.486 nan 8.280 nan 0.000 0.472 373 E N 2.140 122.492 120.200 0.253 0.000 2.146 373 E HA 0.161 4.511 4.350 -0.000 0.000 0.282 373 E C -0.303 176.387 176.600 0.150 0.000 0.989 373 E CA -0.622 55.911 56.400 0.222 0.000 0.799 373 E CB 1.043 30.834 29.700 0.151 0.000 1.088 373 E HN 0.641 nan 8.360 nan 0.000 0.397 374 T N 0.029 114.659 114.554 0.126 0.000 2.813 374 T HA 0.030 4.380 4.350 -0.000 0.000 0.297 374 T C 0.931 175.662 174.700 0.052 0.000 1.036 374 T CA -0.668 61.475 62.100 0.073 0.000 1.044 374 T CB 0.932 69.836 68.868 0.059 0.000 0.993 374 T HN 0.305 nan 8.240 nan 0.000 0.535 375 D N 1.209 121.627 120.400 0.030 0.000 2.126 375 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 375 D C 2.393 178.708 176.300 0.025 0.000 1.001 375 D CA 1.918 55.931 54.000 0.021 0.000 0.841 375 D CB -0.575 40.231 40.800 0.010 0.000 0.949 375 D HN 0.776 nan 8.370 nan 0.000 0.446 376 A N 2.179 125.014 122.820 0.024 0.000 1.870 376 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 376 A C 1.855 179.457 177.584 0.030 0.000 1.224 376 A CA 2.455 54.506 52.037 0.023 0.000 0.650 376 A CB -0.786 18.227 19.000 0.022 0.000 0.836 376 A HN 0.170 nan 8.150 nan 0.000 0.454 377 D N -0.650 119.774 120.400 0.041 0.000 2.157 377 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 377 D C 2.052 178.379 176.300 0.045 0.000 1.004 377 D CA 1.732 55.762 54.000 0.050 0.000 0.854 377 D CB -0.466 40.380 40.800 0.077 0.000 0.936 377 D HN 0.507 nan 8.370 nan 0.000 0.446 378 R N 0.633 121.158 120.500 0.043 0.000 2.105 378 R HA -0.132 4.207 4.340 -0.000 0.000 0.239 378 R C 2.343 178.659 176.300 0.026 0.000 1.135 378 R CA 1.191 57.311 56.100 0.034 0.000 0.967 378 R CB -0.147 30.170 30.300 0.029 0.000 0.861 378 R HN 0.211 nan 8.270 nan 0.000 0.442 379 K N 0.686 121.100 120.400 0.023 0.000 2.002 379 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 379 K C 1.898 178.510 176.600 0.019 0.000 1.048 379 K CA 1.171 57.469 56.287 0.018 0.000 0.930 379 K CB 0.017 32.526 32.500 0.016 0.000 0.714 379 K HN -0.001 nan 8.250 nan 0.000 0.438 380 L N 1.023 122.259 121.223 0.022 0.000 2.042 380 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 380 L C 2.475 179.359 176.870 0.023 0.000 1.076 380 L CA 1.287 56.139 54.840 0.021 0.000 0.749 380 L CB -1.425 40.648 42.059 0.023 0.000 0.893 380 L HN 0.252 nan 8.230 nan 0.000 0.432 381 L N 0.065 121.305 121.223 0.027 0.000 2.042 381 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 381 L C 2.733 179.616 176.870 0.022 0.000 1.076 381 L CA 1.955 56.812 54.840 0.028 0.000 0.749 381 L CB -1.330 40.749 42.059 0.034 0.000 0.893 381 L HN 0.219 nan 8.230 nan 0.000 0.432 382 A N -0.864 121.968 122.820 0.020 0.000 1.873 382 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 382 A C 2.471 180.064 177.584 0.014 0.000 1.186 382 A CA 1.652 53.698 52.037 0.016 0.000 0.616 382 A CB -0.958 18.050 19.000 0.014 0.000 0.823 382 A HN 0.375 nan 8.150 nan 0.000 0.442 383 A N -0.650 122.179 122.820 0.014 0.000 1.978 383 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 383 A C 1.888 179.480 177.584 0.013 0.000 1.170 383 A CA 1.733 53.777 52.037 0.012 0.000 0.636 383 A CB -0.252 18.755 19.000 0.012 0.000 0.810 383 A HN 0.322 nan 8.150 nan 0.000 0.448 384 K N -1.265 119.144 120.400 0.015 0.000 2.444 384 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 384 K C 1.037 177.646 176.600 0.015 0.000 1.024 384 K CA 0.687 56.983 56.287 0.015 0.000 1.077 384 K CB -0.263 32.247 32.500 0.017 0.000 0.833 384 K HN 0.787 nan 8.250 nan 0.000 0.517 385 G N 1.855 110.664 108.800 0.015 0.000 2.198 385 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 385 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 385 G C 0.079 174.989 174.900 0.016 0.000 1.042 385 G CA 0.700 45.808 45.100 0.014 0.000 0.791 385 G HN 0.352 nan 8.290 nan 0.000 0.502 386 S N -1.805 113.906 115.700 0.019 0.000 2.718 386 S HA 0.787 5.257 4.470 -0.000 0.000 0.300 386 S C 0.415 175.027 174.600 0.021 0.000 1.117 386 S CA -0.160 58.053 58.200 0.021 0.000 1.002 386 S CB 1.884 65.099 63.200 0.025 0.000 1.092 386 S HN 0.847 nan 8.310 nan 0.000 0.542 387 V N 4.534 124.461 119.914 0.021 0.000 2.481 387 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 387 V C -1.857 174.250 176.094 0.022 0.000 1.042 387 V CA -1.666 60.645 62.300 0.019 0.000 0.928 387 V CB 1.225 33.057 31.823 0.015 0.000 0.986 387 V HN 0.789 nan 8.190 nan 0.000 0.462 388 P HA 0.316 nan 4.420 nan 0.000 0.276 388 P C -0.386 176.919 177.300 0.007 0.000 1.261 388 P CA -0.450 62.663 63.100 0.021 0.000 0.800 388 P CB 1.060 32.772 31.700 0.020 0.000 1.066 389 I N 0.177 120.743 120.570 -0.006 0.000 2.588 389 I HA 0.412 4.582 4.170 -0.000 0.000 0.283 389 I C 1.249 177.344 176.117 -0.037 0.000 1.119 389 I CA 1.127 62.402 61.300 -0.041 0.000 1.419 389 I CB -0.381 37.549 38.000 -0.117 0.000 1.394 389 I HN 0.692 nan 8.210 nan 0.000 0.562 390 G N 6.164 114.943 108.800 -0.035 0.000 2.371 390 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.663 390 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.663 390 G C -0.982 173.909 174.900 -0.015 0.000 1.311 390 G CA -1.152 43.932 45.100 -0.027 0.000 0.985 390 G HN 0.328 nan 8.290 nan 0.000 0.566 391 I N 2.056 122.618 120.570 -0.013 0.000 2.396 391 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 391 I C 1.664 177.776 176.117 -0.008 0.000 1.056 391 I CA 0.539 61.834 61.300 -0.010 0.000 1.365 391 I CB -0.064 37.930 38.000 -0.011 0.000 1.407 391 I HN 0.894 nan 8.210 nan 0.000 0.509 392 G N 6.335 115.132 108.800 -0.005 0.000 2.611 392 G HA2 0.153 4.113 3.960 -0.000 0.000 0.273 392 G HA3 0.153 4.113 3.960 -0.000 0.000 0.273 392 G C 0.021 174.918 174.900 -0.006 0.000 1.305 392 G CA -0.675 44.423 45.100 -0.004 0.000 1.010 392 G HN 0.582 nan 8.290 nan 0.000 0.509 393 K N 0.972 121.368 120.400 -0.006 0.000 2.401 393 K HA 0.030 4.350 4.320 -0.000 0.000 0.278 393 K C 0.040 176.635 176.600 -0.008 0.000 1.018 393 K CA 0.002 56.283 56.287 -0.009 0.000 0.981 393 K CB 0.264 32.761 32.500 -0.006 0.000 0.933 393 K HN 0.525 nan 8.250 nan 0.000 0.477 394 N N 0.317 119.008 118.700 -0.016 0.000 2.740 394 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 394 N C -0.857 174.651 175.510 -0.003 0.000 1.062 394 N CA 0.577 53.617 53.050 -0.016 0.000 0.704 394 N CB -1.783 36.699 38.487 -0.009 0.000 0.968 394 N HN 0.421 nan 8.380 nan 0.000 0.547 395 C N 0.552 119.850 119.300 -0.002 0.000 2.401 395 C HA 0.277 4.737 4.460 -0.000 0.000 0.365 395 C C 0.888 175.911 174.990 0.054 0.000 1.250 395 C CA -0.499 58.533 59.018 0.023 0.000 2.131 395 C CB 0.823 28.570 27.740 0.011 0.000 2.445 395 C HN 0.349 nan 8.230 nan 0.000 0.550 396 H N 3.608 122.660 119.070 -0.031 0.000 2.725 396 H HA 0.516 5.072 4.556 -0.000 0.000 0.283 396 H C -0.791 174.519 175.328 -0.029 0.000 1.110 396 H CA -0.682 55.348 56.048 -0.030 0.000 1.289 396 H CB 0.069 29.817 29.762 -0.023 0.000 1.400 396 H HN 0.571 nan 8.280 nan 0.000 0.493 397 I N 6.289 126.991 120.570 0.219 0.000 2.328 397 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 397 I C -0.296 175.886 176.117 0.107 0.000 1.012 397 I CA -0.629 60.727 61.300 0.093 0.000 1.195 397 I CB 0.820 38.848 38.000 0.047 0.000 1.350 397 I HN 0.414 nan 8.210 nan 0.000 0.464 398 K N 6.569 126.992 120.400 0.038 0.000 2.397 398 K HA 0.567 4.887 4.320 -0.000 0.000 0.253 398 K C -0.011 176.616 176.600 0.045 0.000 0.932 398 K CA -1.016 55.308 56.287 0.062 0.000 0.795 398 K CB 2.096 34.624 32.500 0.045 0.000 1.159 398 K HN 0.510 nan 8.250 nan 0.000 0.424 399 R N 1.099 121.665 120.500 0.110 0.000 3.209 399 R HA -0.232 4.108 4.340 -0.000 0.000 0.252 399 R C -1.562 174.743 176.300 0.008 0.000 0.958 399 R CA 0.814 56.972 56.100 0.097 0.000 0.651 399 R CB -1.678 28.633 30.300 0.019 0.000 1.142 399 R HN 0.890 nan 8.270 nan 0.000 0.441 400 A N 1.383 124.259 122.820 0.093 0.000 2.569 400 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 400 A C -0.603 177.061 177.584 0.134 0.000 1.136 400 A CA -0.797 51.277 52.037 0.062 0.000 0.710 400 A CB 1.392 20.409 19.000 0.027 0.000 1.303 400 A HN 0.254 nan 8.150 nan 0.000 0.413 401 I N 1.757 122.398 120.570 0.117 0.000 2.410 401 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 401 I C -1.028 175.140 176.117 0.086 0.000 1.009 401 I CA -0.459 60.926 61.300 0.141 0.000 1.111 401 I CB 1.479 39.590 38.000 0.185 0.000 1.262 401 I HN 0.343 nan 8.210 nan 0.000 0.443 402 I N 5.021 125.631 120.570 0.065 0.000 2.306 402 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 402 I C 0.392 176.526 176.117 0.027 0.000 1.036 402 I CA -0.188 61.134 61.300 0.037 0.000 1.221 402 I CB 0.556 38.569 38.000 0.021 0.000 1.385 402 I HN 0.522 nan 8.210 nan 0.000 0.472 403 D N 5.877 126.288 120.400 0.018 0.000 2.363 403 D HA 0.039 4.679 4.640 -0.000 0.000 0.240 403 D C 0.391 176.683 176.300 -0.013 0.000 1.236 403 D CA -0.101 53.899 54.000 0.001 0.000 0.927 403 D CB 1.041 41.829 40.800 -0.021 0.000 1.150 403 D HN 0.173 nan 8.370 nan 0.000 0.458 404 K N 1.596 121.982 120.400 -0.023 0.000 2.542 404 K HA -0.086 4.234 4.320 -0.000 0.000 0.276 404 K C 0.403 176.977 176.600 -0.044 0.000 0.963 404 K CA 0.152 56.414 56.287 -0.042 0.000 0.975 404 K CB -0.122 32.355 32.500 -0.039 0.000 0.901 404 K HN 0.422 nan 8.250 nan 0.000 0.506 405 N N -1.661 116.988 118.700 -0.085 0.000 2.696 405 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 405 N C -0.388 175.094 175.510 -0.046 0.000 1.090 405 N CA 1.280 54.271 53.050 -0.099 0.000 0.716 405 N CB -1.586 36.868 38.487 -0.056 0.000 1.020 405 N HN 0.696 nan 8.380 nan 0.000 0.548 406 A N 0.356 123.154 122.820 -0.035 0.000 2.425 406 A HA 0.448 4.768 4.320 -0.000 0.000 0.249 406 A C 0.685 178.262 177.584 -0.013 0.000 1.084 406 A CA -0.173 51.858 52.037 -0.011 0.000 0.781 406 A CB 0.469 19.467 19.000 -0.003 0.000 1.019 406 A HN 0.292 nan 8.150 nan 0.000 0.490 407 R N 2.340 122.841 120.500 0.002 0.000 2.332 407 R HA 0.305 4.645 4.340 -0.000 0.000 0.306 407 R C -0.956 175.348 176.300 0.006 0.000 1.117 407 R CA -0.387 55.716 56.100 0.004 0.000 1.108 407 R CB 0.638 30.947 30.300 0.015 0.000 1.126 407 R HN 0.549 nan 8.270 nan 0.000 0.548 408 I N 2.260 122.829 120.570 -0.000 0.000 2.352 408 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 408 I C 1.264 177.381 176.117 -0.000 0.000 1.036 408 I CA -0.177 61.121 61.300 -0.002 0.000 1.336 408 I CB 0.865 38.861 38.000 -0.006 0.000 1.407 408 I HN 0.554 nan 8.210 nan 0.000 0.497 409 G N 4.807 113.607 108.800 0.001 0.000 2.599 409 G HA2 0.213 4.173 3.960 -0.000 0.000 0.264 409 G HA3 0.213 4.173 3.960 -0.000 0.000 0.264 409 G C -0.420 174.480 174.900 0.001 0.000 1.200 409 G CA -0.444 44.658 45.100 0.003 0.000 0.896 409 G HN 0.547 nan 8.290 nan 0.000 0.536 410 D N 0.304 120.706 120.400 0.002 0.000 2.472 410 D HA 0.067 4.707 4.640 -0.000 0.000 0.237 410 D C 0.903 177.205 176.300 0.003 0.000 1.141 410 D CA 0.599 54.599 54.000 0.002 0.000 0.875 410 D CB 0.372 41.173 40.800 0.002 0.000 1.192 410 D HN 0.412 nan 8.370 nan 0.000 0.450 411 N N -0.265 118.437 118.700 0.004 0.000 2.800 411 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 411 N C -0.810 174.705 175.510 0.009 0.000 1.078 411 N CA 0.245 53.300 53.050 0.009 0.000 0.804 411 N CB -1.036 37.455 38.487 0.007 0.000 1.135 411 N HN 0.147 nan 8.380 nan 0.000 0.565 412 V N 1.461 121.378 119.914 0.004 0.000 2.614 412 V HA 0.085 4.205 4.120 -0.000 0.000 0.291 412 V C 0.784 176.878 176.094 -0.000 0.000 1.049 412 V CA 0.272 62.567 62.300 -0.008 0.000 1.038 412 V CB 1.469 33.281 31.823 -0.019 0.000 0.980 412 V HN -0.018 nan 8.190 nan 0.000 0.481 413 K N 5.971 126.357 120.400 -0.024 0.000 2.484 413 K HA 0.463 4.783 4.320 -0.000 0.000 0.226 413 K C -0.657 175.884 176.600 -0.098 0.000 1.031 413 K CA -0.189 56.076 56.287 -0.037 0.000 1.026 413 K CB 1.234 33.714 32.500 -0.034 0.000 1.412 413 K HN 0.530 nan 8.250 nan 0.000 0.492 414 I N 4.791 125.299 120.570 -0.103 0.000 2.278 414 I HA 0.113 4.283 4.170 -0.000 0.000 0.300 414 I C 1.352 177.379 176.117 -0.150 0.000 1.174 414 I CA 0.146 61.362 61.300 -0.140 0.000 1.347 414 I CB -0.127 37.800 38.000 -0.122 0.000 1.473 414 I HN 0.488 nan 8.210 nan 0.000 0.595 415 I N 1.279 121.753 120.570 -0.161 0.000 4.338 415 I HA 0.299 4.469 4.170 -0.000 0.000 0.329 415 I C 0.516 176.565 176.117 -0.112 0.000 1.378 415 I CA -0.435 60.759 61.300 -0.177 0.000 1.170 415 I CB 0.118 37.965 38.000 -0.254 0.000 1.206 415 I HN 0.449 nan 8.210 nan 0.000 0.432 416 N N 3.400 122.045 118.700 -0.092 0.000 2.724 416 N HA -0.266 4.474 4.740 -0.000 0.000 0.293 416 N C 0.685 176.169 175.510 -0.043 0.000 1.090 416 N CA 0.832 53.849 53.050 -0.056 0.000 0.793 416 N CB -0.066 38.397 38.487 -0.039 0.000 0.958 416 N HN 0.498 nan 8.380 nan 0.000 0.575 417 K N 1.519 121.894 120.400 -0.041 0.000 2.116 417 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 417 K C 0.561 177.152 176.600 -0.015 0.000 1.052 417 K CA 1.368 57.638 56.287 -0.029 0.000 0.952 417 K CB -0.036 32.447 32.500 -0.028 0.000 0.729 417 K HN 0.476 nan 8.250 nan 0.000 0.446 418 D N 1.488 121.882 120.400 -0.011 0.000 2.403 418 D HA -0.093 4.547 4.640 -0.000 0.000 0.227 418 D C -0.335 175.964 176.300 -0.001 0.000 0.995 418 D CA 0.437 54.436 54.000 -0.003 0.000 0.928 418 D CB -0.386 40.415 40.800 0.001 0.000 0.887 418 D HN 0.225 nan 8.370 nan 0.000 0.529 419 N N -0.057 118.641 118.700 -0.004 0.000 2.707 419 N HA -0.179 4.561 4.740 -0.000 0.000 0.253 419 N C -0.440 175.072 175.510 0.004 0.000 0.998 419 N CA 0.208 53.257 53.050 -0.002 0.000 0.751 419 N CB -1.238 37.250 38.487 0.001 0.000 0.920 419 N HN 0.098 nan 8.380 nan 0.000 0.539 420 V N 0.561 120.480 119.914 0.008 0.000 3.096 420 V HA -0.022 4.098 4.120 -0.000 0.000 0.306 420 V C 1.555 177.659 176.094 0.016 0.000 1.088 420 V CA 0.321 62.630 62.300 0.015 0.000 1.129 420 V CB 1.580 33.418 31.823 0.026 0.000 1.014 420 V HN 0.267 nan 8.190 nan 0.000 0.486 421 Q N 0.519 120.329 119.800 0.018 0.000 2.477 421 Q HA 0.254 4.594 4.340 -0.000 0.000 0.252 421 Q C -0.126 175.892 176.000 0.030 0.000 0.869 421 Q CA 0.465 56.279 55.803 0.018 0.000 0.969 421 Q CB 0.846 29.594 28.738 0.015 0.000 1.144 421 Q HN 0.760 nan 8.270 nan 0.000 0.577 422 E N 0.308 120.526 120.200 0.029 0.000 2.256 422 E HA 0.717 5.067 4.350 -0.000 0.000 0.268 422 E C -1.246 175.365 176.600 0.019 0.000 0.877 422 E CA -0.651 55.772 56.400 0.038 0.000 0.757 422 E CB 2.358 32.078 29.700 0.033 0.000 1.183 422 E HN 0.083 nan 8.360 nan 0.000 0.418 423 A N 1.321 124.148 122.820 0.012 0.000 2.491 423 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 423 A C -1.276 176.175 177.584 -0.221 0.000 1.047 423 A CA -0.495 51.500 52.037 -0.071 0.000 0.735 423 A CB 1.444 20.429 19.000 -0.025 0.000 1.281 423 A HN 0.539 nan 8.150 nan 0.000 0.398 424 A N 2.934 125.534 122.820 -0.366 0.000 2.273 424 A HA 0.687 5.007 4.320 -0.000 0.000 0.320 424 A C 0.163 177.281 177.584 -0.776 0.000 1.358 424 A CA -0.577 50.962 52.037 -0.830 0.000 0.910 424 A CB 0.196 18.861 19.000 -0.559 0.000 1.159 424 A HN 0.630 nan 8.150 nan 0.000 0.526 425 R N 2.410 122.325 120.500 -0.975 0.000 2.727 425 R HA 0.120 4.460 4.340 -0.000 0.000 0.410 425 R C 0.463 176.398 176.300 -0.609 0.000 1.101 425 R CA -0.197 55.464 56.100 -0.732 0.000 1.045 425 R CB 0.126 29.856 30.300 -0.949 0.000 1.380 425 R HN 0.966 nan 8.270 nan 0.000 0.587 426 E N 1.052 120.906 120.200 -0.576 0.000 2.253 426 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 426 E C 0.906 177.485 176.600 -0.034 0.000 1.014 426 E CA 2.321 58.678 56.400 -0.072 0.000 0.823 426 E CB 0.334 30.142 29.700 0.181 0.000 0.736 426 E HN 0.367 nan 8.360 nan 0.000 0.478 427 T N -1.471 113.022 114.554 -0.101 0.000 2.904 427 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 427 T C 1.155 175.843 174.700 -0.019 0.000 1.059 427 T CA 1.035 63.110 62.100 -0.041 0.000 1.137 427 T CB 0.002 68.840 68.868 -0.049 0.000 0.879 427 T HN 0.055 nan 8.240 nan 0.000 0.467 428 D N 1.194 121.559 120.400 -0.057 0.000 2.339 428 D HA 0.260 4.900 4.640 -0.000 0.000 0.217 428 D C 1.551 177.961 176.300 0.183 0.000 1.050 428 D CA 0.683 54.720 54.000 0.063 0.000 0.856 428 D CB 0.178 41.053 40.800 0.125 0.000 0.922 428 D HN 0.620 nan 8.370 nan 0.000 0.518 429 G N 1.135 110.001 108.800 0.110 0.000 2.131 429 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.223 429 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.223 429 G C -0.050 175.026 174.900 0.294 0.000 0.990 429 G CA 0.317 45.526 45.100 0.182 0.000 0.671 429 G HN 0.452 nan 8.290 nan 0.000 0.521 430 Y N -2.638 117.723 120.300 0.102 0.000 2.604 430 Y HA 0.766 5.316 4.550 -0.000 0.000 0.331 430 Y C -1.302 174.723 175.900 0.209 0.000 1.158 430 Y CA -2.576 55.617 58.100 0.155 0.000 1.056 430 Y CB 0.665 39.167 38.460 0.071 0.000 1.330 430 Y HN 0.096 nan 8.280 nan 0.000 0.457 431 F N 2.569 122.519 119.950 -0.001 0.000 2.556 431 F HA 0.740 5.267 4.527 -0.000 0.000 0.327 431 F C -0.445 175.415 175.800 0.099 0.000 1.059 431 F CA -1.584 56.394 58.000 -0.036 0.000 0.953 431 F CB 2.095 41.085 39.000 -0.015 0.000 1.227 431 F HN 0.457 nan 8.300 nan 0.000 0.478 432 I N 3.119 123.834 120.570 0.242 0.000 2.410 432 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 432 I C -0.584 175.614 176.117 0.136 0.000 1.009 432 I CA -0.776 60.631 61.300 0.179 0.000 1.111 432 I CB 1.405 39.491 38.000 0.142 0.000 1.262 432 I HN 0.233 nan 8.210 nan 0.000 0.443 433 K N 4.028 124.491 120.400 0.104 0.000 2.413 433 K HA 0.382 4.702 4.320 -0.000 0.000 0.257 433 K C 0.009 176.625 176.600 0.028 0.000 0.946 433 K CA -0.298 56.036 56.287 0.078 0.000 0.823 433 K CB 1.842 34.392 32.500 0.084 0.000 1.109 433 K HN 0.642 nan 8.250 nan 0.000 0.427 434 S N 1.840 117.555 115.700 0.024 0.000 3.581 434 S HA -0.225 4.245 4.470 -0.000 0.000 0.354 434 S C 0.871 175.455 174.600 -0.026 0.000 1.059 434 S CA 1.187 59.389 58.200 0.003 0.000 1.060 434 S CB -1.583 61.619 63.200 0.004 0.000 0.908 434 S HN 1.081 nan 8.310 nan 0.000 0.475 435 G N -0.346 108.445 108.800 -0.015 0.000 2.184 435 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 435 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 435 G C 0.056 174.912 174.900 -0.075 0.000 0.975 435 G CA 0.404 45.485 45.100 -0.032 0.000 0.642 435 G HN 0.771 nan 8.290 nan 0.000 0.536 436 I N 1.514 122.023 120.570 -0.102 0.000 2.304 436 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 436 I C 0.687 176.784 176.117 -0.033 0.000 1.018 436 I CA -0.911 60.289 61.300 -0.166 0.000 1.260 436 I CB 1.559 39.389 38.000 -0.283 0.000 1.390 436 I HN -0.128 nan 8.210 nan 0.000 0.475 437 V N 5.823 125.729 119.914 -0.014 0.000 2.583 437 V HA 0.233 4.352 4.120 -0.000 0.000 0.287 437 V C 0.368 176.511 176.094 0.082 0.000 1.051 437 V CA 0.106 62.443 62.300 0.061 0.000 1.010 437 V CB 1.403 33.223 31.823 -0.005 0.000 0.988 437 V HN 0.728 nan 8.190 nan 0.000 0.478 438 T N 4.275 118.925 114.554 0.159 0.000 2.840 438 T HA 0.448 4.798 4.350 -0.000 0.000 0.287 438 T C -0.474 174.331 174.700 0.174 0.000 0.991 438 T CA -0.349 61.828 62.100 0.129 0.000 0.964 438 T CB 1.541 70.460 68.868 0.084 0.000 0.954 438 T HN 0.318 nan 8.240 nan 0.000 0.438 439 V N 4.990 124.971 119.914 0.113 0.000 2.465 439 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 439 V C 0.488 176.622 176.094 0.067 0.000 1.045 439 V CA -0.785 61.587 62.300 0.121 0.000 0.938 439 V CB 0.892 32.755 31.823 0.066 0.000 0.986 439 V HN 0.772 nan 8.190 nan 0.000 0.467 440 I N 4.107 124.720 120.570 0.071 0.000 2.779 440 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 440 I C 0.839 176.956 176.117 -0.000 0.000 1.134 440 I CA 0.053 61.352 61.300 -0.002 0.000 1.398 440 I CB 0.292 38.293 38.000 0.002 0.000 1.404 440 I HN 0.594 nan 8.210 nan 0.000 0.587 441 K N 4.914 125.298 120.400 -0.027 0.000 2.527 441 K HA -0.108 4.212 4.320 -0.000 0.000 0.278 441 K C 0.029 176.634 176.600 0.010 0.000 0.981 441 K CA 0.236 56.516 56.287 -0.012 0.000 1.009 441 K CB 0.244 32.732 32.500 -0.019 0.000 0.895 441 K HN 0.717 nan 8.250 nan 0.000 0.493 442 D N -0.126 120.283 120.400 0.016 0.000 3.039 442 D HA -0.220 4.420 4.640 -0.000 0.000 0.222 442 D C -0.251 176.070 176.300 0.034 0.000 1.179 442 D CA 1.332 55.351 54.000 0.031 0.000 0.880 442 D CB -1.347 39.480 40.800 0.044 0.000 1.115 442 D HN 0.684 nan 8.370 nan 0.000 0.416 443 A N 0.029 122.869 122.820 0.033 0.000 2.346 443 A HA 0.592 4.912 4.320 -0.000 0.000 0.252 443 A C 0.280 177.889 177.584 0.042 0.000 1.089 443 A CA -0.156 51.909 52.037 0.047 0.000 0.797 443 A CB 0.705 19.744 19.000 0.065 0.000 1.047 443 A HN 0.323 nan 8.150 nan 0.000 0.494 444 L N 1.408 122.659 121.223 0.047 0.000 2.446 444 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 444 L C -1.432 175.463 176.870 0.041 0.000 0.975 444 L CA -0.273 54.590 54.840 0.038 0.000 0.848 444 L CB 1.106 43.186 42.059 0.036 0.000 1.225 444 L HN 0.601 nan 8.230 nan 0.000 0.410 445 I N 6.706 127.294 120.570 0.030 0.000 2.354 445 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 445 I C -2.077 174.048 176.117 0.013 0.000 1.007 445 I CA -2.007 59.306 61.300 0.023 0.000 1.167 445 I CB 1.351 39.351 38.000 0.001 0.000 1.320 445 I HN 0.423 nan 8.210 nan 0.000 0.458 446 P HA 0.022 nan 4.420 nan 0.000 0.269 446 P C -0.299 177.005 177.300 0.006 0.000 1.217 446 P CA -0.025 63.083 63.100 0.013 0.000 0.783 446 P CB 0.433 32.143 31.700 0.016 0.000 0.898 447 S N 0.910 116.613 115.700 0.006 0.000 2.558 447 S HA 0.272 4.742 4.470 -0.000 0.000 0.291 447 S C 1.614 176.215 174.600 0.002 0.000 1.306 447 S CA 1.027 59.229 58.200 0.004 0.000 1.056 447 S CB -0.665 62.538 63.200 0.005 0.000 0.836 447 S HN 0.932 nan 8.310 nan 0.000 0.504 448 G N 1.843 110.643 108.800 -0.000 0.000 2.189 448 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 448 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 448 G C 0.187 175.083 174.900 -0.007 0.000 0.975 448 G CA -0.139 44.961 45.100 -0.001 0.000 0.644 448 G HN 0.596 nan 8.290 nan 0.000 0.537 449 I N 1.411 121.974 120.570 -0.011 0.000 2.556 449 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 449 I C 1.016 177.109 176.117 -0.040 0.000 1.114 449 I CA -0.319 60.969 61.300 -0.019 0.000 1.418 449 I CB 0.577 38.567 38.000 -0.018 0.000 1.394 449 I HN 0.076 nan 8.210 nan 0.000 0.552 450 I N 7.762 128.307 120.570 -0.042 0.000 2.339 450 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 450 I C 0.329 176.392 176.117 -0.091 0.000 0.994 450 I CA -0.300 60.963 61.300 -0.061 0.000 1.191 450 I CB 1.214 39.190 38.000 -0.041 0.000 1.343 450 I HN 0.380 nan 8.210 nan 0.000 0.458 451 I N 0.000 120.478 120.570 -0.154 0.000 2.984 451 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 451 I CA 0.000 61.158 61.300 -0.236 0.000 1.566 451 I CB 0.000 37.680 38.000 -0.533 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494