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 3eks_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEEVAALVVD NGSGMCKAGF AGDDAPRAVF PSIVGRPRHQ GVMVGMGQKD DATA SEQUENCE SYVGDEAQSK RGILTLKYPI EHGIVTNWDD MEKIWHHTFY NELRVAPEEH DATA SEQUENCE PVLLTEAPLN PKANREKMTQ IMFETFNTPA MYVAIQAVLS LYASGRTTGI DATA SEQUENCE VLDSGDGVSH TVPIYEGYAL PHAILRLDLA GRDLTDYLMK ILTERGYSFT DATA SEQUENCE TTEEREIVRD IKEKLCYVAL DFEQEMATAA SSSSLEKSYE LKDGQVITIG DATA SEQUENCE NERFRCPEAL FQPSFLGMEA CGIHETTYNS IMKCDVDIRK DLYANTVLSG DATA SEQUENCE GTTMYPGIAD RMQKEITALA PSTMKIKIIA PPERKYSVWI GGSILASLST DATA SEQUENCE FQQMWISKQE YDESGPSIVH RKCF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.317 176.300 0.028 0.000 2.045 2 D CA 0.000 54.014 54.000 0.023 0.000 0.868 2 D CB 0.000 40.816 40.800 0.027 0.000 0.688 3 E N 1.108 121.332 120.200 0.040 0.000 2.652 3 E HA 0.395 4.745 4.350 -0.000 0.000 0.255 3 E C 1.359 177.975 176.600 0.027 0.000 0.952 3 E CA 0.936 57.365 56.400 0.047 0.000 0.947 3 E CB 0.919 30.661 29.700 0.071 0.000 0.912 3 E HN 0.820 nan 8.360 nan 0.000 0.489 4 E N 2.984 123.192 120.200 0.012 0.000 2.158 4 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 4 E C 0.785 177.376 176.600 -0.014 0.000 0.982 4 E CA 0.936 57.331 56.400 -0.007 0.000 0.823 4 E CB 0.279 nan 29.700 nan 0.000 0.766 4 E HN 0.253 nan 8.360 nan 0.000 0.468 5 V N -1.039 118.870 119.914 -0.009 0.000 2.962 5 V HA 0.774 4.894 4.120 -0.000 0.000 0.313 5 V C -0.135 176.009 176.094 0.083 0.000 1.099 5 V CA -1.246 61.054 62.300 0.000 0.000 0.971 5 V CB 1.663 33.438 31.823 -0.080 0.000 1.028 5 V HN 0.475 nan 8.190 nan 0.000 0.430 6 A N 1.851 124.788 122.820 0.194 0.000 2.362 6 A HA 0.800 5.120 4.320 -0.000 0.000 0.276 6 A C 0.428 178.183 177.584 0.285 0.000 1.153 6 A CA 0.207 52.396 52.037 0.255 0.000 0.813 6 A CB 0.342 19.534 19.000 0.320 0.000 1.081 6 A HN 1.543 nan 8.150 nan 0.000 0.507 7 A N 2.728 125.667 122.820 0.198 0.000 2.302 7 A HA 0.645 4.965 4.320 -0.000 0.000 0.285 7 A C -0.056 177.601 177.584 0.120 0.000 1.105 7 A CA -0.402 51.722 52.037 0.144 0.000 0.816 7 A CB 0.216 19.384 19.000 0.280 0.000 1.067 7 A HN 0.838 nan 8.150 nan 0.000 0.489 8 L N 1.481 122.729 121.223 0.042 0.000 2.343 8 L HA 0.553 4.893 4.340 -0.000 0.000 0.275 8 L C -0.753 176.132 176.870 0.026 0.000 1.056 8 L CA -0.820 53.989 54.840 -0.051 0.000 0.804 8 L CB 1.672 43.658 42.059 -0.121 0.000 1.203 8 L HN 0.386 nan 8.230 nan 0.000 0.440 9 V N 3.376 123.289 119.914 -0.001 0.000 2.407 9 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 9 V C -0.316 175.831 176.094 0.088 0.000 1.018 9 V CA -0.558 61.697 62.300 -0.074 0.000 0.842 9 V CB 2.030 33.551 31.823 -0.503 0.000 0.996 9 V HN 0.424 nan 8.190 nan 0.000 0.426 10 V N 3.586 123.535 119.914 0.058 0.000 2.376 10 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 10 V C -0.715 175.462 176.094 0.139 0.000 1.015 10 V CA -0.492 61.879 62.300 0.118 0.000 0.834 10 V CB 1.881 33.725 31.823 0.035 0.000 1.001 10 V HN 0.900 nan 8.190 nan 0.000 0.428 11 D N 4.308 124.827 120.400 0.199 0.000 2.454 11 D HA 0.260 4.900 4.640 -0.000 0.000 0.225 11 D C -0.289 176.081 176.300 0.117 0.000 1.081 11 D CA -0.221 53.877 54.000 0.163 0.000 0.864 11 D CB 0.595 41.529 40.800 0.224 0.000 1.040 11 D HN 0.417 nan 8.370 nan 0.000 0.517 12 N N 2.514 121.289 118.700 0.127 0.000 2.434 12 N HA 0.505 5.244 4.740 -0.000 0.000 0.272 12 N C 0.125 175.655 175.510 0.033 0.000 1.040 12 N CA -0.271 52.824 53.050 0.076 0.000 0.956 12 N CB 1.917 40.492 38.487 0.145 0.000 1.108 12 N HN 0.467 nan 8.380 nan 0.000 0.481 13 G N -0.130 108.661 108.800 -0.016 0.000 2.735 13 G HA2 0.289 4.249 3.960 -0.000 0.000 0.301 13 G HA3 0.289 4.249 3.960 -0.000 0.000 0.301 13 G C 0.485 175.371 174.900 -0.024 0.000 1.279 13 G CA -0.395 44.700 45.100 -0.009 0.000 1.019 13 G HN 0.394 nan 8.290 nan 0.000 0.497 14 S N -0.802 114.889 115.700 -0.016 0.000 2.406 14 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 14 S C 2.077 176.693 174.600 0.026 0.000 1.020 14 S CA 1.436 59.624 58.200 -0.019 0.000 0.965 14 S CB 0.036 63.199 63.200 -0.062 0.000 0.798 14 S HN 0.823 nan 8.310 nan 0.000 0.488 15 G N -0.385 108.421 108.800 0.010 0.000 2.747 15 G HA2 0.342 4.302 3.960 -0.000 0.000 0.202 15 G HA3 0.342 4.302 3.960 -0.000 0.000 0.202 15 G C 0.211 175.119 174.900 0.012 0.000 1.090 15 G CA -0.095 45.038 45.100 0.055 0.000 0.779 15 G HN 0.212 nan 8.290 nan 0.000 0.535 16 M N 0.704 120.277 119.600 -0.046 0.000 2.386 16 M HA 0.410 4.890 4.480 -0.000 0.000 0.293 16 M C -1.469 174.718 176.300 -0.189 0.000 1.120 16 M CA -0.659 54.571 55.300 -0.116 0.000 0.909 16 M CB 1.607 34.173 32.600 -0.057 0.000 1.661 16 M HN -0.105 nan 8.290 nan 0.000 0.452 17 C N 2.828 121.873 119.300 -0.425 0.000 2.341 17 C HA 0.652 5.112 4.460 -0.000 0.000 0.338 17 C C 0.122 174.852 174.990 -0.433 0.000 1.257 17 C CA -0.691 58.066 59.018 -0.435 0.000 1.883 17 C CB 0.984 28.372 27.740 -0.587 0.000 2.334 17 C HN 0.682 nan 8.230 nan 0.000 0.524 18 K N 2.211 122.526 120.400 -0.141 0.000 2.323 18 K HA 0.774 5.094 4.320 -0.000 0.000 0.259 18 K C -0.512 176.115 176.600 0.045 0.000 0.947 18 K CA 0.142 56.374 56.287 -0.092 0.000 0.819 18 K CB 1.527 34.034 32.500 0.012 0.000 1.109 18 K HN 0.799 nan 8.250 nan 0.000 0.429 19 A N 1.444 124.235 122.820 -0.048 0.000 2.454 19 A HA 0.963 5.283 4.320 -0.000 0.000 0.302 19 A C -0.354 177.216 177.584 -0.022 0.000 1.079 19 A CA -0.212 51.880 52.037 0.091 0.000 0.731 19 A CB 1.757 20.793 19.000 0.059 0.000 1.299 19 A HN 0.723 nan 8.150 nan 0.000 0.413 20 G N -0.761 108.140 108.800 0.169 0.000 2.341 20 G HA2 0.526 4.486 3.960 -0.000 0.000 0.299 20 G HA3 0.526 4.486 3.960 -0.000 0.000 0.299 20 G C -1.769 173.132 174.900 0.002 0.000 1.274 20 G CA -0.666 44.471 45.100 0.061 0.000 0.853 20 G HN 0.643 nan 8.290 nan 0.000 0.493 21 F N 1.340 121.510 119.950 0.368 0.000 2.436 21 F HA 0.710 5.237 4.527 -0.000 0.000 0.340 21 F C 0.950 176.889 175.800 0.232 0.000 1.113 21 F CA -0.316 57.811 58.000 0.212 0.000 1.022 21 F CB 1.985 41.046 39.000 0.102 0.000 1.128 21 F HN 0.669 nan 8.300 nan 0.000 0.466 22 A N 1.807 124.772 122.820 0.243 0.000 2.511 22 A HA 0.459 4.779 4.320 -0.000 0.000 0.242 22 A C 1.209 178.888 177.584 0.159 0.000 1.069 22 A CA 0.852 52.944 52.037 0.091 0.000 0.763 22 A CB -0.608 18.441 19.000 0.081 0.000 1.001 22 A HN 1.546 nan 8.150 nan 0.000 0.498 23 G N 2.014 110.881 108.800 0.112 0.000 2.339 23 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 23 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 23 G C 0.001 174.996 174.900 0.158 0.000 1.015 23 G CA 0.241 45.411 45.100 0.116 0.000 0.635 23 G HN 0.783 nan 8.290 nan 0.000 0.499 24 D N 1.202 121.763 120.400 0.269 0.000 2.344 24 D HA 0.460 5.100 4.640 -0.000 0.000 0.244 24 D C 1.096 177.601 176.300 0.343 0.000 1.134 24 D CA 0.466 54.635 54.000 0.281 0.000 0.930 24 D CB 0.873 41.872 40.800 0.331 0.000 1.175 24 D HN 0.450 nan 8.370 nan 0.000 0.437 25 D N -1.241 119.294 120.400 0.225 0.000 2.349 25 D HA 0.338 4.978 4.640 -0.000 0.000 0.214 25 D C -0.211 176.212 176.300 0.206 0.000 1.063 25 D CA -0.372 53.763 54.000 0.226 0.000 0.847 25 D CB 0.300 41.174 40.800 0.123 0.000 0.933 25 D HN 0.307 nan 8.370 nan 0.000 0.513 26 A N 0.651 123.487 122.820 0.027 0.000 2.574 26 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 26 A C -2.923 174.081 177.584 -0.966 0.000 1.062 26 A CA -1.546 50.279 52.037 -0.352 0.000 0.686 26 A CB 1.392 20.243 19.000 -0.249 0.000 1.285 26 A HN -0.055 nan 8.150 nan 0.000 0.403 27 P HA 0.215 nan 4.420 nan 0.000 0.276 27 P C 0.172 177.031 177.300 -0.735 0.000 1.230 27 P CA -0.119 61.974 63.100 -1.678 0.000 0.776 27 P CB 1.345 31.957 31.700 -1.813 0.000 0.888 28 R N 3.085 123.336 120.500 -0.414 0.000 2.092 28 R HA 0.078 4.418 4.340 -0.000 0.000 0.231 28 R C 0.562 176.775 176.300 -0.146 0.000 1.119 28 R CA 1.366 57.368 56.100 -0.164 0.000 0.970 28 R CB -0.579 29.746 30.300 0.041 0.000 0.864 28 R HN 0.652 nan 8.270 nan 0.000 0.440 29 A N -0.333 122.397 122.820 -0.151 0.000 2.371 29 A HA 0.613 4.933 4.320 -0.000 0.000 0.311 29 A C -1.328 176.256 177.584 0.001 0.000 1.068 29 A CA -0.497 51.539 52.037 -0.001 0.000 0.744 29 A CB 1.797 20.868 19.000 0.119 0.000 1.239 29 A HN 0.146 nan 8.150 nan 0.000 0.435 30 V N 0.234 120.198 119.914 0.084 0.000 2.612 30 V HA 0.940 5.060 4.120 -0.000 0.000 0.301 30 V C -0.992 175.199 176.094 0.163 0.000 1.059 30 V CA -0.815 61.476 62.300 -0.015 0.000 0.886 30 V CB 0.383 32.153 31.823 -0.087 0.000 1.007 30 V HN 1.477 nan 8.190 nan 0.000 0.426 31 F N 2.458 122.409 119.950 0.001 0.000 2.713 31 F HA 0.995 5.522 4.527 -0.000 0.000 0.311 31 F C -3.259 172.541 175.800 -0.000 0.000 1.141 31 F CA -2.883 55.120 58.000 0.006 0.000 0.939 31 F CB 1.051 40.062 39.000 0.017 0.000 1.325 31 F HN 0.321 nan 8.300 nan 0.000 0.453 32 P HA 0.150 nan 4.420 nan 0.000 0.267 32 P C -0.515 176.776 177.300 -0.016 0.000 1.205 32 P CA -0.021 63.092 63.100 0.022 0.000 0.765 32 P CB 0.826 32.550 31.700 0.040 0.000 0.828 33 S N 3.687 119.329 115.700 -0.096 0.000 4.183 33 S HA 0.239 4.709 4.470 -0.000 0.000 0.195 33 S C 0.624 175.095 174.600 -0.214 0.000 1.421 33 S CA -0.291 57.836 58.200 -0.122 0.000 0.920 33 S CB -1.376 61.767 63.200 -0.095 0.000 1.525 33 S HN 0.332 nan 8.310 nan 0.000 0.447 34 I N -2.080 118.349 120.570 -0.234 0.000 2.730 34 I HA 0.816 4.985 4.170 -0.000 0.000 0.298 34 I C -1.021 174.955 176.117 -0.236 0.000 1.089 34 I CA -1.322 59.732 61.300 -0.410 0.000 1.041 34 I CB 2.168 39.873 38.000 -0.492 0.000 1.235 34 I HN -0.132 nan 8.210 nan 0.000 0.423 35 V N 3.399 123.177 119.914 -0.227 0.000 2.525 35 V HA 0.784 4.904 4.120 -0.000 0.000 0.299 35 V C 0.297 176.338 176.094 -0.088 0.000 1.034 35 V CA -0.275 61.949 62.300 -0.128 0.000 0.863 35 V CB 1.633 33.392 31.823 -0.106 0.000 0.999 35 V HN 1.045 nan 8.190 nan 0.000 0.423 36 G N 3.873 112.662 108.800 -0.017 0.000 2.448 36 G HA2 0.793 4.753 3.960 -0.000 0.000 0.324 36 G HA3 0.793 4.753 3.960 -0.000 0.000 0.324 36 G C -0.960 174.003 174.900 0.105 0.000 1.203 36 G CA -0.740 44.376 45.100 0.026 0.000 0.954 36 G HN 0.579 nan 8.290 nan 0.000 0.480 37 R N 0.788 121.334 120.500 0.076 0.000 2.892 37 R HA 0.461 4.800 4.340 -0.000 0.000 0.265 37 R C -2.693 173.665 176.300 0.097 0.000 1.025 37 R CA -1.752 54.404 56.100 0.093 0.000 0.982 37 R CB 2.376 32.698 30.300 0.036 0.000 1.185 37 R HN 0.291 nan 8.270 nan 0.000 0.484 38 P HA 0.097 nan 4.420 nan 0.000 0.271 38 P C -0.199 177.114 177.300 0.023 0.000 1.216 38 P CA 0.039 63.198 63.100 0.098 0.000 0.771 38 P CB 0.689 32.465 31.700 0.127 0.000 0.864 39 R N 1.376 121.860 120.500 -0.028 0.000 2.090 39 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 39 R C 0.190 176.290 176.300 -0.333 0.000 1.110 39 R CA 1.010 56.986 56.100 -0.206 0.000 0.973 39 R CB -0.414 29.684 30.300 -0.337 0.000 0.869 39 R HN 0.685 nan 8.270 nan 0.000 0.440 40 H N 0.404 119.486 119.070 0.019 0.000 2.489 40 H HA 0.143 4.698 4.556 -0.000 0.000 0.322 40 H C -0.426 174.916 175.328 0.022 0.000 1.091 40 H CA -0.581 55.478 56.048 0.018 0.000 1.291 40 H CB 1.022 30.793 29.762 0.015 0.000 1.436 40 H HN -0.016 nan 8.280 nan 0.000 0.480 41 Q N 2.041 121.905 119.800 0.105 0.000 2.349 41 Q HA 0.121 4.461 4.340 -0.000 0.000 0.287 41 Q C 0.268 176.313 176.000 0.074 0.000 1.044 41 Q CA -0.308 55.536 55.803 0.068 0.000 0.918 41 Q CB 0.516 29.283 28.738 0.047 0.000 1.242 41 Q HN 0.923 nan 8.270 nan 0.000 0.405 42 G N 2.070 110.902 108.800 0.055 0.000 2.406 42 G HA2 0.218 4.177 3.960 -0.000 0.000 0.251 42 G HA3 0.218 4.177 3.960 -0.000 0.000 0.251 42 G C 0.619 175.540 174.900 0.035 0.000 1.271 42 G CA -0.600 44.528 45.100 0.046 0.000 0.859 42 G HN 0.626 nan 8.290 nan 0.000 0.540 43 V N 3.034 122.966 119.914 0.030 0.000 2.591 43 V HA 0.011 4.131 4.120 -0.000 0.000 0.249 43 V C 1.340 177.444 176.094 0.017 0.000 1.053 43 V CA 1.125 63.438 62.300 0.023 0.000 1.068 43 V CB -0.501 31.333 31.823 0.018 0.000 0.689 43 V HN 0.543 nan 8.190 nan 0.000 0.462 44 M N -0.861 118.749 119.600 0.016 0.000 2.706 44 M HA 0.544 5.024 4.480 -0.000 0.000 0.304 44 M C -0.791 175.515 176.300 0.011 0.000 1.217 44 M CA -0.509 54.798 55.300 0.012 0.000 0.922 44 M CB 2.047 34.653 32.600 0.011 0.000 1.637 44 M HN -0.135 nan 8.290 nan 0.000 0.492 45 V N -0.337 119.581 119.914 0.007 0.000 2.709 45 V HA 0.658 4.777 4.120 -0.000 0.000 0.308 45 V C 0.579 176.674 176.094 0.002 0.000 1.062 45 V CA -0.054 62.249 62.300 0.005 0.000 0.901 45 V CB 1.708 33.534 31.823 0.005 0.000 1.003 45 V HN 1.088 nan 8.190 nan 0.000 0.425 46 G N 4.204 113.004 108.800 -0.000 0.000 2.147 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 46 G C 0.171 175.070 174.900 -0.002 0.000 1.005 46 G CA 0.546 45.645 45.100 -0.002 0.000 0.713 46 G HN 0.629 nan 8.290 nan 0.000 0.515 47 M N 0.507 120.106 119.600 -0.001 0.000 2.771 47 M HA 0.390 4.870 4.480 -0.000 0.000 0.341 47 M C 1.707 178.005 176.300 -0.004 0.000 1.226 47 M CA 0.531 55.831 55.300 -0.001 0.000 0.955 47 M CB 0.580 33.182 32.600 0.003 0.000 1.318 47 M HN 0.910 nan 8.290 nan 0.000 0.514 48 G N 0.357 109.151 108.800 -0.009 0.000 2.320 48 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.291 48 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.291 48 G C 0.307 175.194 174.900 -0.021 0.000 0.994 48 G CA 0.875 45.965 45.100 -0.017 0.000 0.760 48 G HN 0.695 nan 8.290 nan 0.000 0.514 49 Q N -0.123 119.670 119.800 -0.013 0.000 2.414 49 Q HA 0.428 4.768 4.340 -0.000 0.000 0.288 49 Q C 0.857 176.831 176.000 -0.044 0.000 1.086 49 Q CA 0.599 56.396 55.803 -0.011 0.000 0.943 49 Q CB 0.318 29.062 28.738 0.010 0.000 1.282 49 Q HN 0.423 nan 8.270 nan 0.000 0.438 50 K N 1.480 121.838 120.400 -0.070 0.000 2.451 50 K HA 0.014 4.334 4.320 -0.000 0.000 0.280 50 K C 0.166 176.651 176.600 -0.191 0.000 1.020 50 K CA 0.166 56.330 56.287 -0.206 0.000 1.008 50 K CB 0.987 33.252 32.500 -0.393 0.000 0.917 50 K HN 0.917 nan 8.250 nan 0.000 0.478 51 D N 0.564 120.841 120.400 -0.205 0.000 2.725 51 D HA 0.021 4.661 4.640 -0.000 0.000 0.269 51 D C -0.379 175.835 176.300 -0.142 0.000 1.018 51 D CA 0.592 54.522 54.000 -0.116 0.000 0.956 51 D CB 0.711 41.466 40.800 -0.075 0.000 1.141 51 D HN 0.311 nan 8.370 nan 0.000 0.478 52 S N -0.377 115.193 115.700 -0.215 0.000 2.472 52 S HA 0.463 4.933 4.470 -0.000 0.000 0.303 52 S C -1.091 173.330 174.600 -0.298 0.000 1.099 52 S CA -0.465 57.638 58.200 -0.161 0.000 1.077 52 S CB 1.320 64.466 63.200 -0.089 0.000 1.031 52 S HN 0.068 nan 8.310 nan 0.000 0.487 53 Y N 1.177 121.445 120.300 -0.053 0.000 2.377 53 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 53 Y C -0.030 175.780 175.900 -0.149 0.000 1.011 53 Y CA -0.725 57.329 58.100 -0.077 0.000 1.093 53 Y CB 1.307 39.730 38.460 -0.061 0.000 1.201 53 Y HN 0.297 nan 8.280 nan 0.000 0.455 54 V N 2.843 122.679 119.914 -0.130 0.000 2.628 54 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 54 V C 0.608 176.428 176.094 -0.456 0.000 1.045 54 V CA -0.286 61.793 62.300 -0.368 0.000 0.905 54 V CB 1.036 32.461 31.823 -0.663 0.000 0.997 54 V HN 1.080 nan 8.190 nan 0.000 0.436 55 G N 3.334 112.008 108.800 -0.210 0.000 2.611 55 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.301 55 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.301 55 G C 0.669 175.570 174.900 0.001 0.000 1.233 55 G CA 0.735 45.841 45.100 0.010 0.000 0.993 55 G HN 0.670 nan 8.290 nan 0.000 0.553 56 D N 1.676 122.100 120.400 0.040 0.000 2.221 56 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 56 D C 2.417 178.722 176.300 0.009 0.000 0.982 56 D CA 1.627 55.652 54.000 0.041 0.000 0.857 56 D CB -0.102 40.735 40.800 0.062 0.000 0.934 56 D HN 0.638 nan 8.370 nan 0.000 0.475 57 E N 0.930 121.132 120.200 0.005 0.000 2.152 57 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 57 E C 1.993 178.580 176.600 -0.022 0.000 0.983 57 E CA 0.505 56.925 56.400 0.033 0.000 0.818 57 E CB -0.459 29.322 29.700 0.134 0.000 0.758 57 E HN 0.177 nan 8.360 nan 0.000 0.467 58 A N 1.198 124.005 122.820 -0.021 0.000 2.016 58 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 58 A C 2.189 179.723 177.584 -0.084 0.000 1.162 58 A CA 0.799 52.802 52.037 -0.056 0.000 0.662 58 A CB -0.166 18.812 19.000 -0.036 0.000 0.812 58 A HN 0.042 nan 8.150 nan 0.000 0.450 59 Q N -0.056 119.712 119.800 -0.053 0.000 2.062 59 Q HA -0.035 4.305 4.340 -0.000 0.000 0.196 59 Q C 1.768 177.742 176.000 -0.042 0.000 0.967 59 Q CA 1.493 57.276 55.803 -0.035 0.000 0.832 59 Q CB -0.197 28.540 28.738 -0.003 0.000 0.899 59 Q HN 0.574 nan 8.270 nan 0.000 0.442 60 S N 0.765 116.437 115.700 -0.046 0.000 2.660 60 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 60 S C 0.716 175.262 174.600 -0.090 0.000 0.966 60 S CA 0.567 58.738 58.200 -0.049 0.000 0.940 60 S CB 0.069 63.251 63.200 -0.031 0.000 0.773 60 S HN 0.240 nan 8.310 nan 0.000 0.535 61 K N -0.011 120.309 120.400 -0.134 0.000 2.603 61 K HA 0.096 4.416 4.320 -0.000 0.000 0.195 61 K C 1.146 177.651 176.600 -0.160 0.000 1.213 61 K CA -0.160 56.010 56.287 -0.195 0.000 1.084 61 K CB 0.464 32.725 32.500 -0.399 0.000 0.981 61 K HN 0.236 nan 8.250 nan 0.000 0.577 62 R N 0.679 121.119 120.500 -0.100 0.000 2.211 62 R HA -0.107 4.233 4.340 -0.000 0.000 0.240 62 R C 1.721 177.998 176.300 -0.039 0.000 1.144 62 R CA 1.859 57.922 56.100 -0.062 0.000 0.992 62 R CB -0.732 29.551 30.300 -0.030 0.000 0.869 62 R HN 0.137 nan 8.270 nan 0.000 0.462 63 G N 2.108 110.885 108.800 -0.038 0.000 2.408 63 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 63 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 63 G C 1.255 176.160 174.900 0.009 0.000 1.150 63 G CA 0.924 46.018 45.100 -0.011 0.000 0.776 63 G HN 0.514 nan 8.290 nan 0.000 0.542 64 I N -1.531 119.033 120.570 -0.009 0.000 3.914 64 I HA 0.505 4.675 4.170 -0.000 0.000 0.333 64 I C -0.055 176.079 176.117 0.029 0.000 1.449 64 I CA -0.784 60.544 61.300 0.048 0.000 1.135 64 I CB 0.008 38.029 38.000 0.036 0.000 1.073 64 I HN -0.130 nan 8.210 nan 0.000 0.401 65 L N -0.296 120.917 121.223 -0.016 0.000 2.333 65 L HA 0.642 4.982 4.340 -0.000 0.000 0.263 65 L C -0.027 176.836 176.870 -0.013 0.000 1.014 65 L CA -0.809 54.022 54.840 -0.015 0.000 0.820 65 L CB 2.225 44.257 42.059 -0.045 0.000 1.352 65 L HN 0.054 nan 8.230 nan 0.000 0.421 66 T N 2.197 116.747 114.554 -0.008 0.000 2.758 66 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 66 T C -0.571 174.125 174.700 -0.006 0.000 0.981 66 T CA -0.414 61.682 62.100 -0.007 0.000 0.965 66 T CB 0.165 69.025 68.868 -0.013 0.000 0.927 66 T HN 0.324 nan 8.240 nan 0.000 0.448 67 L N 4.625 125.845 121.223 -0.004 0.000 2.379 67 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 67 L C 0.313 177.169 176.870 -0.024 0.000 1.084 67 L CA -1.035 53.779 54.840 -0.043 0.000 0.802 67 L CB 1.049 43.071 42.059 -0.061 0.000 1.175 67 L HN 0.407 nan 8.230 nan 0.000 0.448 68 K N 1.878 122.213 120.400 -0.110 0.000 2.422 68 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 68 K C -1.532 174.953 176.600 -0.192 0.000 0.933 68 K CA -0.626 55.631 56.287 -0.050 0.000 0.798 68 K CB 2.142 34.618 32.500 -0.040 0.000 1.238 68 K HN 0.265 nan 8.250 nan 0.000 0.428 69 Y N 2.809 123.070 120.300 -0.064 0.000 2.478 69 Y HA 0.199 4.749 4.550 -0.000 0.000 0.329 69 Y C -1.240 174.593 175.900 -0.111 0.000 0.967 69 Y CA -1.956 56.093 58.100 -0.085 0.000 1.255 69 Y CB 1.145 39.553 38.460 -0.085 0.000 1.103 69 Y HN 0.408 nan 8.280 nan 0.000 0.497 70 P HA -0.077 nan 4.420 nan 0.000 0.228 70 P C 0.032 177.225 177.300 -0.179 0.000 1.151 70 P CA 1.315 64.324 63.100 -0.151 0.000 0.770 70 P CB 0.924 32.487 31.700 -0.229 0.000 0.786 71 I N 1.410 121.918 120.570 -0.104 0.000 2.382 71 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 71 I C 0.133 176.223 176.117 -0.045 0.000 1.002 71 I CA -0.773 60.467 61.300 -0.099 0.000 1.135 71 I CB 1.590 39.533 38.000 -0.095 0.000 1.288 71 I HN -0.091 nan 8.210 nan 0.000 0.448 72 E N 6.078 126.253 120.200 -0.042 0.000 2.234 72 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 72 E C -0.416 176.195 176.600 0.018 0.000 0.877 72 E CA -0.784 55.574 56.400 -0.070 0.000 0.758 72 E CB 1.372 31.056 29.700 -0.027 0.000 1.170 72 E HN 0.563 nan 8.360 nan 0.000 0.415 73 H N 1.720 120.776 119.070 -0.023 0.000 2.861 73 H HA -0.214 4.342 4.556 -0.000 0.000 0.289 73 H C 1.024 176.373 175.328 0.034 0.000 1.176 73 H CA 1.244 57.288 56.048 -0.007 0.000 1.146 73 H CB -1.416 28.339 29.762 -0.012 0.000 1.330 73 H HN 1.202 nan 8.280 nan 0.000 0.379 74 G N -0.326 108.523 108.800 0.081 0.000 2.159 74 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 74 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 74 G C 0.249 175.197 174.900 0.080 0.000 0.977 74 G CA 0.389 45.544 45.100 0.092 0.000 0.652 74 G HN 0.508 nan 8.290 nan 0.000 0.531 75 I N 0.741 121.351 120.570 0.066 0.000 2.433 75 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 75 I C 0.637 176.720 176.117 -0.057 0.000 1.001 75 I CA -1.338 59.986 61.300 0.039 0.000 1.119 75 I CB 2.158 40.204 38.000 0.076 0.000 1.289 75 I HN -0.143 nan 8.210 nan 0.000 0.438 76 V N 4.943 124.763 119.914 -0.157 0.000 2.529 76 V HA 0.020 4.140 4.120 -0.000 0.000 0.292 76 V C 1.220 177.093 176.094 -0.369 0.000 1.028 76 V CA 0.693 62.737 62.300 -0.426 0.000 1.074 76 V CB 0.830 32.089 31.823 -0.940 0.000 0.958 76 V HN 1.014 nan 8.190 nan 0.000 0.481 77 T N 0.044 114.413 114.554 -0.309 0.000 2.975 77 T HA 0.171 4.521 4.350 -0.000 0.000 0.257 77 T C 0.539 175.134 174.700 -0.175 0.000 1.003 77 T CA -0.190 61.809 62.100 -0.169 0.000 0.932 77 T CB 0.116 68.948 68.868 -0.060 0.000 1.087 77 T HN 0.480 nan 8.240 nan 0.000 0.512 78 N N -0.291 118.236 118.700 -0.290 0.000 2.577 78 N HA 0.220 4.960 4.740 -0.000 0.000 0.275 78 N C -0.796 174.564 175.510 -0.249 0.000 1.091 78 N CA -0.558 52.389 53.050 -0.170 0.000 0.843 78 N CB 0.964 39.387 38.487 -0.106 0.000 1.295 78 N HN 0.271 nan 8.380 nan 0.000 0.530 79 W N 1.589 122.881 121.300 -0.014 0.000 2.519 79 W HA 0.041 4.701 4.660 -0.000 0.000 0.266 79 W C 1.496 178.002 176.519 -0.022 0.000 1.253 79 W CA 0.098 57.432 57.345 -0.018 0.000 1.274 79 W CB 0.479 29.956 29.460 0.029 0.000 1.114 79 W HN 0.472 nan 8.180 nan 0.000 0.596 80 D N 0.038 120.540 120.400 0.172 0.000 2.123 80 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 80 D C 1.307 177.633 176.300 0.044 0.000 0.976 80 D CA 1.369 55.433 54.000 0.108 0.000 0.831 80 D CB -0.420 40.422 40.800 0.070 0.000 0.974 80 D HN 0.133 nan 8.370 nan 0.000 0.469 81 D N 0.125 120.514 120.400 -0.018 0.000 2.183 81 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 81 D C 1.967 178.186 176.300 -0.135 0.000 0.969 81 D CA 0.322 54.281 54.000 -0.068 0.000 0.842 81 D CB -0.134 40.612 40.800 -0.091 0.000 0.957 81 D HN 0.073 nan 8.370 nan 0.000 0.484 82 M N 0.602 120.068 119.600 -0.223 0.000 2.175 82 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 82 M C 1.742 177.783 176.300 -0.432 0.000 1.063 82 M CA 1.346 56.359 55.300 -0.478 0.000 1.119 82 M CB 0.024 32.208 32.600 -0.692 0.000 1.377 82 M HN -0.194 nan 8.290 nan 0.000 0.415 83 E N 0.230 120.416 120.200 -0.024 0.000 2.077 83 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 83 E C 1.897 178.699 176.600 0.337 0.000 0.989 83 E CA 1.279 57.861 56.400 0.304 0.000 0.800 83 E CB -0.046 29.823 29.700 0.282 0.000 0.746 83 E HN 0.569 nan 8.360 nan 0.000 0.452 84 K N 0.154 120.646 120.400 0.153 0.000 2.097 84 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 84 K C 2.306 179.021 176.600 0.192 0.000 1.049 84 K CA 0.964 57.352 56.287 0.168 0.000 0.933 84 K CB -0.064 32.465 32.500 0.049 0.000 0.717 84 K HN 0.158 nan 8.250 nan 0.000 0.442 85 I N -0.312 120.279 120.570 0.035 0.000 2.226 85 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 85 I C 1.940 178.137 176.117 0.133 0.000 1.100 85 I CA 0.987 62.312 61.300 0.042 0.000 1.374 85 I CB -0.209 37.717 38.000 -0.123 0.000 1.057 85 I HN 0.335 nan 8.210 nan 0.000 0.413 86 W N 0.445 121.800 121.300 0.092 0.000 2.381 86 W HA -0.180 4.480 4.660 -0.000 0.000 0.301 86 W C 2.653 178.985 176.519 -0.313 0.000 1.205 86 W CA 1.398 58.595 57.345 -0.245 0.000 1.285 86 W CB -1.382 27.993 29.460 -0.142 0.000 1.133 86 W HN 0.331 nan 8.180 nan 0.000 0.521 87 H N -1.266 118.053 119.070 0.415 0.000 2.352 87 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 87 H C 2.435 177.977 175.328 0.357 0.000 1.097 87 H CA 2.510 58.898 56.048 0.566 0.000 1.311 87 H CB -0.590 29.543 29.762 0.618 0.000 1.377 87 H HN 0.037 nan 8.280 nan 0.000 0.504 88 H N -0.664 118.544 119.070 0.230 0.000 2.389 88 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 88 H C 1.584 176.837 175.328 -0.126 0.000 1.081 88 H CA 1.744 57.827 56.048 0.058 0.000 1.345 88 H CB 0.107 29.867 29.762 -0.003 0.000 1.393 88 H HN 0.443 nan 8.280 nan 0.000 0.520 89 T N 1.038 115.530 114.554 -0.104 0.000 2.674 89 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 89 T C 1.809 176.299 174.700 -0.350 0.000 1.039 89 T CA 1.645 63.612 62.100 -0.222 0.000 1.150 89 T CB -0.477 68.263 68.868 -0.213 0.000 0.864 89 T HN 0.152 nan 8.240 nan 0.000 0.427 90 F N 0.436 120.211 119.950 -0.293 0.000 2.039 90 F HA 0.041 4.568 4.527 -0.000 0.000 0.294 90 F C 2.245 177.721 175.800 -0.540 0.000 1.130 90 F CA 0.639 58.325 58.000 -0.523 0.000 1.189 90 F CB -1.315 37.185 39.000 -0.834 0.000 0.983 90 F HN 0.171 nan 8.300 nan 0.000 0.471 91 Y N -0.162 120.085 120.300 -0.088 0.000 2.395 91 Y HA -0.055 4.495 4.550 -0.000 0.000 0.293 91 Y C 2.174 177.964 175.900 -0.183 0.000 1.123 91 Y CA 0.963 58.972 58.100 -0.151 0.000 1.227 91 Y CB -0.725 37.577 38.460 -0.263 0.000 1.012 91 Y HN 0.122 nan 8.280 nan 0.000 0.552 92 N N -0.727 117.851 118.700 -0.203 0.000 2.428 92 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 92 N C 1.449 176.759 175.510 -0.334 0.000 1.028 92 N CA 0.697 53.540 53.050 -0.346 0.000 0.877 92 N CB 0.168 38.182 38.487 -0.788 0.000 1.064 92 N HN 0.285 nan 8.380 nan 0.000 0.434 93 E N 1.426 121.386 120.200 -0.400 0.000 2.030 93 E HA 0.083 4.433 4.350 -0.000 0.000 0.189 93 E C 2.216 178.742 176.600 -0.125 0.000 0.974 93 E CA 0.504 56.748 56.400 -0.259 0.000 0.807 93 E CB -0.217 29.318 29.700 -0.275 0.000 0.771 93 E HN 0.258 nan 8.360 nan 0.000 0.451 94 L N 0.084 121.233 121.223 -0.123 0.000 2.270 94 L HA 0.132 4.472 4.340 -0.000 0.000 0.210 94 L C 0.387 177.269 176.870 0.020 0.000 1.104 94 L CA 0.098 54.905 54.840 -0.055 0.000 0.804 94 L CB -0.132 41.816 42.059 -0.184 0.000 0.937 94 L HN 0.039 nan 8.230 nan 0.000 0.450 95 R N 0.470 120.952 120.500 -0.031 0.000 3.267 95 R HA -0.127 4.213 4.340 -0.000 0.000 0.254 95 R C -0.674 175.646 176.300 0.033 0.000 0.993 95 R CA 0.571 56.677 56.100 0.011 0.000 0.670 95 R CB -2.171 28.150 30.300 0.035 0.000 1.125 95 R HN 0.354 nan 8.270 nan 0.000 0.434 96 V N -3.713 116.175 119.914 -0.043 0.000 3.126 96 V HA 0.957 5.077 4.120 -0.000 0.000 0.314 96 V C -0.064 175.931 176.094 -0.166 0.000 1.138 96 V CA -0.610 61.678 62.300 -0.020 0.000 1.034 96 V CB 2.435 34.213 31.823 -0.075 0.000 1.075 96 V HN 0.255 nan 8.190 nan 0.000 0.442 97 A N 2.448 125.236 122.820 -0.053 0.000 2.256 97 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 97 A C -1.223 176.248 177.584 -0.189 0.000 1.318 97 A CA -1.657 50.308 52.037 -0.121 0.000 0.894 97 A CB 0.788 19.808 19.000 0.033 0.000 1.165 97 A HN 0.795 nan 8.150 nan 0.000 0.525 98 P HA -0.254 nan 4.420 nan 0.000 0.218 98 P C 0.958 178.063 177.300 -0.325 0.000 1.146 98 P CA 1.498 64.183 63.100 -0.693 0.000 0.813 98 P CB 0.201 31.068 31.700 -1.389 0.000 0.778 99 E N 0.929 121.021 120.200 -0.179 0.000 2.409 99 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 99 E C 1.041 177.552 176.600 -0.149 0.000 1.024 99 E CA 0.975 57.306 56.400 -0.114 0.000 0.861 99 E CB -0.615 29.062 29.700 -0.038 0.000 0.788 99 E HN 0.416 nan 8.360 nan 0.000 0.521 100 E N 0.001 120.076 120.200 -0.208 0.000 2.481 100 E HA 0.100 4.450 4.350 -0.000 0.000 0.198 100 E C -0.148 176.065 176.600 -0.645 0.000 1.027 100 E CA 0.047 56.219 56.400 -0.381 0.000 0.900 100 E CB 0.286 29.734 29.700 -0.420 0.000 0.993 100 E HN 0.322 nan 8.360 nan 0.000 0.482 101 H N -0.221 118.736 119.070 -0.189 0.000 2.806 101 H HA 0.307 4.863 4.556 -0.000 0.000 0.367 101 H C -2.668 172.492 175.328 -0.279 0.000 1.136 101 H CA -2.335 53.594 56.048 -0.199 0.000 1.178 101 H CB 1.843 31.509 29.762 -0.159 0.000 1.718 101 H HN -0.128 nan 8.280 nan 0.000 0.540 102 P HA 0.099 nan 4.420 nan 0.000 0.275 102 P C -0.589 176.541 177.300 -0.283 0.000 1.227 102 P CA -0.361 62.431 63.100 -0.513 0.000 0.781 102 P CB 0.998 32.014 31.700 -1.140 0.000 0.906 103 V N 4.294 124.128 119.914 -0.133 0.000 2.444 103 V HA 0.312 4.432 4.120 -0.000 0.000 0.294 103 V C -0.297 175.985 176.094 0.313 0.000 1.022 103 V CA -0.700 61.634 62.300 0.056 0.000 0.850 103 V CB 1.594 33.379 31.823 -0.063 0.000 0.992 103 V HN 0.344 nan 8.190 nan 0.000 0.426 104 L N 6.976 128.412 121.223 0.355 0.000 2.272 104 L HA 0.703 5.043 4.340 -0.000 0.000 0.289 104 L C -0.777 176.160 176.870 0.113 0.000 1.032 104 L CA 0.351 55.367 54.840 0.293 0.000 0.810 104 L CB 0.855 43.004 42.059 0.150 0.000 1.205 104 L HN 0.543 nan 8.230 nan 0.000 0.422 105 L N 3.516 124.805 121.223 0.111 0.000 2.303 105 L HA 0.782 5.121 4.340 -0.000 0.000 0.266 105 L C 0.284 177.219 176.870 0.109 0.000 1.011 105 L CA -0.490 54.394 54.840 0.074 0.000 0.818 105 L CB 2.269 44.339 42.059 0.018 0.000 1.326 105 L HN 0.740 nan 8.230 nan 0.000 0.435 106 T N -1.938 112.687 114.554 0.118 0.000 2.912 106 T HA 0.767 5.117 4.350 -0.000 0.000 0.288 106 T C -0.821 173.966 174.700 0.144 0.000 1.030 106 T CA -0.673 61.492 62.100 0.109 0.000 1.020 106 T CB 2.101 71.009 68.868 0.066 0.000 1.056 106 T HN 0.750 nan 8.240 nan 0.000 0.480 107 E N 0.982 121.263 120.200 0.134 0.000 2.449 107 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 107 E C -1.341 175.302 176.600 0.072 0.000 0.992 107 E CA -1.331 55.157 56.400 0.147 0.000 0.807 107 E CB 1.800 31.636 29.700 0.227 0.000 1.350 107 E HN 0.919 nan 8.360 nan 0.000 0.462 108 A N 1.669 124.515 122.820 0.042 0.000 2.302 108 A HA 0.633 4.953 4.320 -0.000 0.000 0.285 108 A C -2.397 175.125 177.584 -0.104 0.000 1.105 108 A CA -1.346 50.624 52.037 -0.112 0.000 0.816 108 A CB 0.063 19.003 19.000 -0.100 0.000 1.067 108 A HN 0.462 nan 8.150 nan 0.000 0.489 109 P HA 0.329 nan 4.420 nan 0.000 0.273 109 P C 0.308 177.588 177.300 -0.033 0.000 1.250 109 P CA -0.186 62.797 63.100 -0.195 0.000 0.793 109 P CB 0.235 31.774 31.700 -0.268 0.000 1.011 110 L N -3.630 117.621 121.223 0.047 0.000 4.555 110 L HA -0.286 4.054 4.340 -0.000 0.000 0.431 110 L C 0.793 177.746 176.870 0.139 0.000 1.136 110 L CA 0.344 55.244 54.840 0.100 0.000 0.972 110 L CB -2.036 40.074 42.059 0.085 0.000 1.999 110 L HN 0.610 nan 8.230 nan 0.000 0.900 111 N N 1.126 119.931 118.700 0.175 0.000 2.415 111 N HA 0.282 5.022 4.740 -0.000 0.000 0.248 111 N C -2.250 173.363 175.510 0.171 0.000 1.271 111 N CA -1.157 51.997 53.050 0.173 0.000 0.913 111 N CB -0.153 38.450 38.487 0.193 0.000 1.129 111 N HN -0.097 nan 8.380 nan 0.000 0.444 112 P HA 0.020 nan 4.420 nan 0.000 0.265 112 P C 0.776 178.167 177.300 0.152 0.000 1.187 112 P CA -0.112 63.072 63.100 0.141 0.000 0.766 112 P CB 0.555 32.346 31.700 0.151 0.000 0.820 113 K N 2.665 123.142 120.400 0.129 0.000 2.063 113 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 113 K C 1.868 178.580 176.600 0.187 0.000 1.048 113 K CA 1.911 58.300 56.287 0.170 0.000 0.928 113 K CB -1.041 31.500 32.500 0.069 0.000 0.713 113 K HN 0.509 nan 8.250 nan 0.000 0.442 114 A N 2.061 124.965 122.820 0.139 0.000 2.024 114 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 114 A C 1.882 179.524 177.584 0.097 0.000 1.164 114 A CA 1.665 53.765 52.037 0.104 0.000 0.643 114 A CB -0.436 18.616 19.000 0.087 0.000 0.806 114 A HN 0.279 nan 8.150 nan 0.000 0.451 115 N N -0.447 118.376 118.700 0.206 0.000 2.188 115 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 115 N C 1.775 177.432 175.510 0.246 0.000 1.018 115 N CA 1.187 54.465 53.050 0.380 0.000 0.858 115 N CB -0.402 38.389 38.487 0.506 0.000 0.989 115 N HN 0.560 nan 8.380 nan 0.000 0.426 116 R N 1.012 121.580 120.500 0.114 0.000 2.081 116 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 116 R C 1.664 177.908 176.300 -0.093 0.000 1.131 116 R CA 1.209 57.292 56.100 -0.029 0.000 0.960 116 R CB 0.089 30.254 30.300 -0.224 0.000 0.856 116 R HN 0.385 nan 8.270 nan 0.000 0.436 117 E N -0.213 119.926 120.200 -0.102 0.000 2.107 117 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 117 E C 1.807 178.353 176.600 -0.090 0.000 0.982 117 E CA 0.776 57.117 56.400 -0.098 0.000 0.809 117 E CB 0.044 29.713 29.700 -0.053 0.000 0.756 117 E HN 0.023 nan 8.360 nan 0.000 0.459 118 K N 1.444 121.726 120.400 -0.197 0.000 2.057 118 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 118 K C 1.940 178.350 176.600 -0.317 0.000 1.049 118 K CA 1.294 57.316 56.287 -0.442 0.000 0.931 118 K CB -0.202 31.632 32.500 -1.110 0.000 0.714 118 K HN 0.045 nan 8.250 nan 0.000 0.440 119 M N -0.207 119.333 119.600 -0.099 0.000 2.080 119 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 119 M C 1.944 178.243 176.300 -0.002 0.000 1.068 119 M CA 2.286 57.689 55.300 0.171 0.000 1.109 119 M CB -0.574 32.198 32.600 0.287 0.000 1.342 119 M HN 0.128 nan 8.290 nan 0.000 0.405 120 T N -0.251 114.286 114.554 -0.028 0.000 2.788 120 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 120 T C 1.701 176.378 174.700 -0.038 0.000 1.044 120 T CA 1.549 63.632 62.100 -0.028 0.000 1.139 120 T CB -0.293 68.623 68.868 0.080 0.000 0.867 120 T HN 0.472 nan 8.240 nan 0.000 0.454 121 Q N 0.304 120.111 119.800 0.012 0.000 2.079 121 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 121 Q C 2.287 178.265 176.000 -0.036 0.000 0.974 121 Q CA 1.295 57.114 55.803 0.026 0.000 0.840 121 Q CB -0.265 28.511 28.738 0.063 0.000 0.898 121 Q HN 0.519 nan 8.270 nan 0.000 0.430 122 I N 0.245 120.808 120.570 -0.013 0.000 2.179 122 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 122 I C 2.362 178.493 176.117 0.023 0.000 1.088 122 I CA 0.811 62.136 61.300 0.042 0.000 1.357 122 I CB -0.218 37.945 38.000 0.271 0.000 1.051 122 I HN 0.364 nan 8.210 nan 0.000 0.409 123 M N -0.366 119.211 119.600 -0.038 0.000 2.149 123 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 123 M C 2.278 178.411 176.300 -0.278 0.000 1.064 123 M CA 2.053 57.272 55.300 -0.135 0.000 1.102 123 M CB -1.019 31.320 32.600 -0.434 0.000 1.369 123 M HN 0.158 nan 8.290 nan 0.000 0.408 124 F N 0.154 119.956 119.950 -0.246 0.000 2.317 124 F HA -0.010 4.517 4.527 -0.000 0.000 0.293 124 F C 2.305 177.984 175.800 -0.203 0.000 1.085 124 F CA 0.851 58.651 58.000 -0.334 0.000 1.390 124 F CB -0.386 38.112 39.000 -0.837 0.000 1.077 124 F HN 0.238 nan 8.300 nan 0.000 0.517 125 E N -1.201 119.002 120.200 0.006 0.000 2.340 125 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 125 E C 1.600 178.182 176.600 -0.030 0.000 0.996 125 E CA 1.082 57.497 56.400 0.025 0.000 0.869 125 E CB 0.075 29.808 29.700 0.055 0.000 0.835 125 E HN 0.255 nan 8.360 nan 0.000 0.493 126 T N -0.121 114.364 114.554 -0.114 0.000 3.045 126 T HA 0.063 4.413 4.350 -0.000 0.000 0.239 126 T C 1.034 175.571 174.700 -0.273 0.000 1.008 126 T CA 0.292 62.237 62.100 -0.257 0.000 1.143 126 T CB -0.004 68.582 68.868 -0.470 0.000 0.894 126 T HN 0.016 nan 8.240 nan 0.000 0.451 127 F N 1.781 121.769 119.950 0.063 0.000 2.776 127 F HA 0.368 4.895 4.527 -0.000 0.000 0.300 127 F C 0.948 176.702 175.800 -0.076 0.000 1.116 127 F CA -0.574 57.428 58.000 0.004 0.000 1.375 127 F CB -0.538 38.419 39.000 -0.072 0.000 1.109 127 F HN 0.052 nan 8.300 nan 0.000 0.585 128 N N 0.988 119.735 118.700 0.078 0.000 2.740 128 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 128 N C 0.167 175.679 175.510 0.003 0.000 1.062 128 N CA 1.134 54.218 53.050 0.057 0.000 0.704 128 N CB -1.739 36.782 38.487 0.056 0.000 0.968 128 N HN 0.418 nan 8.380 nan 0.000 0.547 129 T N -1.866 112.629 114.554 -0.099 0.000 2.926 129 T HA 0.255 4.605 4.350 -0.000 0.000 0.307 129 T C -0.625 174.045 174.700 -0.050 0.000 1.059 129 T CA -1.004 60.982 62.100 -0.190 0.000 1.122 129 T CB 1.897 70.544 68.868 -0.368 0.000 0.972 129 T HN -0.021 nan 8.240 nan 0.000 0.545 130 P HA 0.219 nan 4.420 nan 0.000 0.225 130 P C 0.181 177.537 177.300 0.094 0.000 1.156 130 P CA 0.491 63.599 63.100 0.013 0.000 0.787 130 P CB 0.144 31.789 31.700 -0.091 0.000 0.802 131 A N -0.715 122.085 122.820 -0.034 0.000 2.605 131 A HA 0.745 5.065 4.320 -0.000 0.000 0.294 131 A C -1.056 176.463 177.584 -0.108 0.000 1.062 131 A CA -0.553 51.494 52.037 0.018 0.000 0.682 131 A CB 1.093 19.972 19.000 -0.202 0.000 1.278 131 A HN 0.085 nan 8.150 nan 0.000 0.410 132 M N -0.218 119.478 119.600 0.160 0.000 2.880 132 M HA 0.893 5.373 4.480 -0.000 0.000 0.269 132 M C -1.240 175.386 176.300 0.543 0.000 1.248 132 M CA -0.662 54.779 55.300 0.235 0.000 0.821 132 M CB 1.124 33.586 32.600 -0.229 0.000 1.650 132 M HN 1.246 nan 8.290 nan 0.000 0.479 133 Y N -0.664 119.817 120.300 0.302 0.000 2.604 133 Y HA 0.768 5.318 4.550 -0.000 0.000 0.331 133 Y C -2.099 173.878 175.900 0.129 0.000 1.158 133 Y CA -0.903 57.321 58.100 0.207 0.000 1.056 133 Y CB 1.989 40.553 38.460 0.172 0.000 1.330 133 Y HN 0.763 nan 8.280 nan 0.000 0.457 134 V N 4.088 123.943 119.914 -0.099 0.000 2.443 134 V HA 0.871 4.991 4.120 -0.000 0.000 0.293 134 V C -0.446 175.780 176.094 0.220 0.000 1.021 134 V CA -0.319 62.020 62.300 0.065 0.000 0.848 134 V CB 0.946 32.751 31.823 -0.030 0.000 0.998 134 V HN 0.862 nan 8.190 nan 0.000 0.424 135 A N 5.295 128.304 122.820 0.315 0.000 2.354 135 A HA 0.886 5.206 4.320 -0.000 0.000 0.321 135 A C -0.511 177.144 177.584 0.117 0.000 1.125 135 A CA -0.779 51.427 52.037 0.282 0.000 0.799 135 A CB 1.037 20.139 19.000 0.170 0.000 1.293 135 A HN 0.759 nan 8.150 nan 0.000 0.452 136 I N 1.889 122.448 120.570 -0.017 0.000 2.416 136 I HA 0.009 4.179 4.170 -0.000 0.000 0.288 136 I C 1.289 177.323 176.117 -0.138 0.000 1.051 136 I CA 0.026 61.247 61.300 -0.131 0.000 1.375 136 I CB 1.228 39.053 38.000 -0.291 0.000 1.407 136 I HN 0.903 nan 8.210 nan 0.000 0.516 137 Q N 4.816 124.554 119.800 -0.103 0.000 2.062 137 Q HA -0.271 4.069 4.340 -0.000 0.000 0.209 137 Q C 2.319 178.241 176.000 -0.129 0.000 0.996 137 Q CA 2.372 58.120 55.803 -0.090 0.000 0.859 137 Q CB -0.232 28.475 28.738 -0.053 0.000 0.920 137 Q HN 0.910 nan 8.270 nan 0.000 0.415 138 A N 0.326 123.057 122.820 -0.148 0.000 1.892 138 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 138 A C 2.386 179.841 177.584 -0.215 0.000 1.188 138 A CA 1.899 53.848 52.037 -0.147 0.000 0.631 138 A CB -1.012 17.905 19.000 -0.139 0.000 0.822 138 A HN 0.250 nan 8.150 nan 0.000 0.447 139 V N 0.176 119.909 119.914 -0.301 0.000 2.343 139 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 139 V C 2.549 178.219 176.094 -0.706 0.000 1.051 139 V CA 1.966 63.950 62.300 -0.525 0.000 1.036 139 V CB -0.772 30.726 31.823 -0.541 0.000 0.654 139 V HN 0.581 nan 8.190 nan 0.000 0.451 140 L N -0.440 120.528 121.223 -0.425 0.000 2.083 140 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 140 L C 2.615 179.390 176.870 -0.158 0.000 1.083 140 L CA 1.505 56.178 54.840 -0.278 0.000 0.752 140 L CB -0.724 41.232 42.059 -0.172 0.000 0.899 140 L HN 0.296 nan 8.230 nan 0.000 0.433 141 S N 0.250 115.867 115.700 -0.138 0.000 2.356 141 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 141 S C 1.890 176.461 174.600 -0.049 0.000 1.032 141 S CA 1.237 59.401 58.200 -0.060 0.000 1.005 141 S CB -0.309 62.862 63.200 -0.048 0.000 0.867 141 S HN 0.233 nan 8.310 nan 0.000 0.449 142 L N 0.796 121.951 121.223 -0.113 0.000 2.046 142 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 142 L C 2.003 178.914 176.870 0.069 0.000 1.077 142 L CA 1.786 56.595 54.840 -0.051 0.000 0.747 142 L CB -0.758 41.236 42.059 -0.109 0.000 0.896 142 L HN 0.252 nan 8.230 nan 0.000 0.432 143 Y N -0.123 120.135 120.300 -0.069 0.000 2.165 143 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 143 Y C 2.618 178.481 175.900 -0.062 0.000 1.155 143 Y CA 0.677 58.727 58.100 -0.083 0.000 1.164 143 Y CB -1.590 36.790 38.460 -0.133 0.000 0.978 143 Y HN 0.303 nan 8.280 nan 0.000 0.513 144 A N -0.349 122.539 122.820 0.114 0.000 2.070 144 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 144 A C 2.325 179.946 177.584 0.061 0.000 1.159 144 A CA 1.725 53.804 52.037 0.069 0.000 0.656 144 A CB -0.887 18.151 19.000 0.063 0.000 0.800 144 A HN 0.456 nan 8.150 nan 0.000 0.453 145 S N -1.860 113.878 115.700 0.062 0.000 2.593 145 S HA 0.367 4.837 4.470 -0.000 0.000 0.217 145 S C 1.321 175.950 174.600 0.048 0.000 0.966 145 S CA 1.020 59.251 58.200 0.051 0.000 0.914 145 S CB -0.375 62.853 63.200 0.046 0.000 0.776 145 S HN 1.913 nan 8.310 nan 0.000 0.523 146 G N 0.993 109.824 108.800 0.051 0.000 2.137 146 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.237 146 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.237 146 G C -0.048 174.874 174.900 0.037 0.000 1.002 146 G CA -0.064 45.055 45.100 0.031 0.000 0.702 146 G HN 0.636 nan 8.290 nan 0.000 0.515 147 R N -1.140 119.402 120.500 0.070 0.000 2.854 147 R HA 0.730 5.070 4.340 -0.000 0.000 0.271 147 R C 1.152 177.531 176.300 0.131 0.000 0.996 147 R CA -0.173 55.973 56.100 0.076 0.000 0.961 147 R CB 1.362 31.704 30.300 0.070 0.000 1.182 147 R HN 0.307 nan 8.270 nan 0.000 0.479 148 T N -3.616 110.997 114.554 0.099 0.000 3.004 148 T HA 0.147 4.496 4.350 -0.000 0.000 0.266 148 T C 0.265 175.029 174.700 0.106 0.000 0.986 148 T CA 0.001 62.185 62.100 0.139 0.000 0.902 148 T CB 0.512 69.410 68.868 0.049 0.000 1.118 148 T HN 0.422 nan 8.240 nan 0.000 0.522 149 T N 1.256 115.862 114.554 0.087 0.000 2.848 149 T HA 0.747 5.097 4.350 -0.000 0.000 0.285 149 T C -0.077 174.681 174.700 0.095 0.000 0.995 149 T CA -0.249 61.917 62.100 0.110 0.000 0.970 149 T CB 1.506 70.449 68.868 0.126 0.000 0.976 149 T HN 0.774 nan 8.240 nan 0.000 0.441 150 G N 1.499 110.353 108.800 0.090 0.000 2.352 150 G HA2 0.380 4.340 3.960 -0.000 0.000 0.302 150 G HA3 0.380 4.340 3.960 -0.000 0.000 0.302 150 G C -2.085 172.827 174.900 0.020 0.000 1.370 150 G CA -0.946 44.185 45.100 0.052 0.000 0.918 150 G HN 0.874 nan 8.290 nan 0.000 0.610 151 I N 0.790 121.360 120.570 0.000 0.000 2.389 151 I HA 0.644 4.814 4.170 -0.000 0.000 0.288 151 I C -0.497 175.614 176.117 -0.010 0.000 0.999 151 I CA -1.075 60.213 61.300 -0.021 0.000 1.129 151 I CB 1.486 39.455 38.000 -0.052 0.000 1.288 151 I HN 0.354 nan 8.210 nan 0.000 0.444 152 V N 7.984 127.886 119.914 -0.019 0.000 2.407 152 V HA 0.267 4.386 4.120 -0.000 0.000 0.278 152 V C -0.201 175.894 176.094 0.000 0.000 1.037 152 V CA -0.632 61.660 62.300 -0.013 0.000 0.900 152 V CB 1.403 33.204 31.823 -0.037 0.000 0.983 152 V HN 0.534 nan 8.190 nan 0.000 0.459 153 L N 4.925 126.155 121.223 0.013 0.000 2.277 153 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 153 L C -0.589 176.293 176.870 0.019 0.000 1.028 153 L CA 0.106 54.957 54.840 0.019 0.000 0.835 153 L CB 0.959 43.033 42.059 0.025 0.000 1.215 153 L HN 0.663 nan 8.230 nan 0.000 0.425 154 D N 2.893 123.311 120.400 0.030 0.000 2.381 154 D HA 0.398 5.038 4.640 -0.000 0.000 0.235 154 D C -1.302 175.022 176.300 0.039 0.000 1.068 154 D CA 0.093 54.112 54.000 0.032 0.000 0.832 154 D CB 1.592 42.414 40.800 0.037 0.000 1.101 154 D HN 0.446 nan 8.370 nan 0.000 0.515 155 S N 2.472 118.183 115.700 0.019 0.000 2.659 155 S HA 0.747 5.216 4.470 -0.000 0.000 0.312 155 S C 0.146 174.748 174.600 0.003 0.000 1.114 155 S CA -0.432 57.774 58.200 0.010 0.000 1.063 155 S CB 0.856 64.057 63.200 0.002 0.000 0.996 155 S HN 0.531 nan 8.310 nan 0.000 0.478 156 G N 2.619 111.422 108.800 0.004 0.000 3.310 156 G HA2 0.274 4.234 3.960 -0.000 0.000 0.176 156 G HA3 0.274 4.234 3.960 -0.000 0.000 0.176 156 G C 0.108 174.992 174.900 -0.026 0.000 1.307 156 G CA -0.084 45.008 45.100 -0.013 0.000 0.935 156 G HN 0.608 nan 8.290 nan 0.000 0.628 157 D N -1.549 118.828 120.400 -0.038 0.000 2.324 157 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 157 D C 2.164 178.408 176.300 -0.092 0.000 0.984 157 D CA 1.290 55.253 54.000 -0.061 0.000 0.885 157 D CB 0.134 40.895 40.800 -0.066 0.000 0.996 157 D HN 0.358 nan 8.370 nan 0.000 0.505 158 G N -0.520 108.226 108.800 -0.090 0.000 2.781 158 G HA2 0.342 4.301 3.960 -0.000 0.000 0.208 158 G HA3 0.342 4.301 3.960 -0.000 0.000 0.208 158 G C 0.066 174.936 174.900 -0.049 0.000 1.099 158 G CA 0.249 45.260 45.100 -0.149 0.000 0.776 158 G HN 0.198 nan 8.290 nan 0.000 0.532 159 V N -0.584 119.331 119.914 0.002 0.000 3.258 159 V HA 0.751 4.871 4.120 -0.000 0.000 0.299 159 V C -1.613 174.464 176.094 -0.029 0.000 1.376 159 V CA -0.559 61.743 62.300 0.003 0.000 1.063 159 V CB 2.225 34.081 31.823 0.054 0.000 1.103 159 V HN 0.071 nan 8.190 nan 0.000 0.451 160 S N 1.311 116.921 115.700 -0.150 0.000 2.547 160 S HA 0.837 5.307 4.470 -0.000 0.000 0.281 160 S C -1.615 172.811 174.600 -0.290 0.000 1.118 160 S CA -0.442 57.689 58.200 -0.114 0.000 0.947 160 S CB 1.558 64.701 63.200 -0.095 0.000 1.053 160 S HN 0.874 nan 8.310 nan 0.000 0.482 161 H N 0.333 119.389 119.070 -0.024 0.000 2.895 161 H HA 0.622 5.178 4.556 -0.000 0.000 0.373 161 H C -0.484 174.823 175.328 -0.036 0.000 1.174 161 H CA -0.701 55.329 56.048 -0.030 0.000 1.144 161 H CB 1.700 31.443 29.762 -0.031 0.000 1.793 161 H HN 0.573 nan 8.280 nan 0.000 0.551 162 T N -0.018 114.586 114.554 0.084 0.000 2.786 162 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 162 T C -0.816 173.894 174.700 0.016 0.000 0.992 162 T CA -0.820 61.296 62.100 0.027 0.000 0.954 162 T CB 0.587 69.453 68.868 -0.004 0.000 0.934 162 T HN 0.269 nan 8.240 nan 0.000 0.440 163 V N 5.069 124.978 119.914 -0.009 0.000 2.380 163 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 163 V C -2.607 173.460 176.094 -0.045 0.000 1.015 163 V CA -2.138 60.139 62.300 -0.039 0.000 0.834 163 V CB 1.453 33.233 31.823 -0.071 0.000 1.009 163 V HN 0.725 nan 8.190 nan 0.000 0.428 164 P HA 0.451 nan 4.420 nan 0.000 0.276 164 P C -0.724 176.573 177.300 -0.005 0.000 1.235 164 P CA 0.086 63.166 63.100 -0.033 0.000 0.772 164 P CB 0.673 32.345 31.700 -0.047 0.000 0.871 165 I N 3.608 124.195 120.570 0.028 0.000 2.534 165 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 165 I C -1.105 175.121 176.117 0.182 0.000 1.077 165 I CA -0.867 60.475 61.300 0.069 0.000 1.051 165 I CB 1.837 39.834 38.000 -0.006 0.000 1.234 165 I HN 0.266 nan 8.210 nan 0.000 0.425 166 Y N 5.537 125.873 120.300 0.060 0.000 2.326 166 Y HA 0.361 4.911 4.550 -0.000 0.000 0.331 166 Y C 0.690 176.667 175.900 0.128 0.000 0.962 166 Y CA -1.082 57.062 58.100 0.074 0.000 1.167 166 Y CB 1.063 39.554 38.460 0.053 0.000 1.148 166 Y HN 0.714 nan 8.280 nan 0.000 0.463 167 E N 3.827 123.886 120.200 -0.234 0.000 2.883 167 E HA -0.241 4.109 4.350 -0.000 0.000 0.271 167 E C 0.942 177.554 176.600 0.020 0.000 1.049 167 E CA 1.966 58.228 56.400 -0.231 0.000 0.817 167 E CB -1.202 28.189 29.700 -0.514 0.000 1.407 167 E HN 1.261 nan 8.360 nan 0.000 0.434 168 G N -2.976 105.892 108.800 0.114 0.000 2.428 168 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.199 168 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.199 168 G C -0.283 174.630 174.900 0.021 0.000 1.005 168 G CA -0.185 44.997 45.100 0.137 0.000 0.671 168 G HN 0.176 nan 8.290 nan 0.000 0.485 169 Y N 1.463 121.801 120.300 0.063 0.000 2.457 169 Y HA 0.784 5.334 4.550 -0.000 0.000 0.333 169 Y C 0.704 176.620 175.900 0.028 0.000 1.119 169 Y CA -0.496 57.633 58.100 0.048 0.000 1.143 169 Y CB 1.743 40.235 38.460 0.053 0.000 1.230 169 Y HN 0.441 nan 8.280 nan 0.000 0.469 170 A N 2.672 125.558 122.820 0.110 0.000 2.302 170 A HA 0.660 4.980 4.320 -0.000 0.000 0.285 170 A C -0.864 176.750 177.584 0.049 0.000 1.105 170 A CA -0.708 51.344 52.037 0.025 0.000 0.816 170 A CB 0.170 19.116 19.000 -0.089 0.000 1.067 170 A HN 0.784 nan 8.150 nan 0.000 0.489 171 L N 3.051 124.288 121.223 0.023 0.000 2.287 171 L HA 0.243 4.582 4.340 -0.000 0.000 0.280 171 L C -1.789 175.055 176.870 -0.044 0.000 1.055 171 L CA -1.614 53.240 54.840 0.023 0.000 0.863 171 L CB 1.100 43.180 42.059 0.035 0.000 1.245 171 L HN 0.540 nan 8.230 nan 0.000 0.432 172 P HA -0.218 nan 4.420 nan 0.000 0.217 172 P C 0.965 178.088 177.300 -0.296 0.000 1.158 172 P CA 1.768 64.707 63.100 -0.270 0.000 0.887 172 P CB 0.130 31.581 31.700 -0.416 0.000 0.792 173 H N -1.698 117.369 119.070 -0.005 0.000 2.529 173 H HA 0.213 4.769 4.556 -0.000 0.000 0.277 173 H C 1.719 177.033 175.328 -0.023 0.000 0.999 173 H CA 0.946 56.988 56.048 -0.010 0.000 1.256 173 H CB -0.449 29.307 29.762 -0.010 0.000 1.402 173 H HN 0.121 nan 8.280 nan 0.000 0.566 174 A N 0.636 123.483 122.820 0.046 0.000 2.275 174 A HA 0.176 4.496 4.320 -0.000 0.000 0.212 174 A C 0.697 178.268 177.584 -0.020 0.000 1.201 174 A CA -0.204 51.833 52.037 0.001 0.000 0.843 174 A CB -0.166 18.822 19.000 -0.021 0.000 0.873 174 A HN 0.208 nan 8.150 nan 0.000 0.492 175 I N 1.102 121.659 120.570 -0.022 0.000 2.496 175 I HA 0.202 4.372 4.170 -0.000 0.000 0.285 175 I C -0.429 175.697 176.117 0.014 0.000 1.080 175 I CA 0.226 61.518 61.300 -0.014 0.000 1.404 175 I CB 0.969 38.948 38.000 -0.035 0.000 1.403 175 I HN 0.135 nan 8.210 nan 0.000 0.539 176 L N 6.715 127.954 121.223 0.027 0.000 2.354 176 L HA 0.585 4.925 4.340 -0.000 0.000 0.269 176 L C -0.187 176.696 176.870 0.022 0.000 1.005 176 L CA -0.748 54.102 54.840 0.016 0.000 0.819 176 L CB 2.105 44.152 42.059 -0.020 0.000 1.311 176 L HN 0.561 nan 8.230 nan 0.000 0.423 177 R N 2.576 123.053 120.500 -0.039 0.000 2.562 177 R HA 0.684 5.024 4.340 -0.000 0.000 0.298 177 R C -1.786 174.391 176.300 -0.206 0.000 0.961 177 R CA -0.717 55.249 56.100 -0.224 0.000 0.881 177 R CB 1.779 31.988 30.300 -0.152 0.000 1.159 177 R HN 0.454 nan 8.270 nan 0.000 0.450 178 L N 3.937 124.997 121.223 -0.270 0.000 2.415 178 L HA 0.361 4.701 4.340 -0.000 0.000 0.268 178 L C -1.348 175.431 176.870 -0.152 0.000 0.984 178 L CA -0.327 54.412 54.840 -0.169 0.000 0.853 178 L CB 1.732 43.709 42.059 -0.137 0.000 1.215 178 L HN 0.611 nan 8.230 nan 0.000 0.419 179 D N 5.792 126.127 120.400 -0.109 0.000 2.597 179 D HA 0.288 4.928 4.640 -0.000 0.000 0.228 179 D C -0.795 175.493 176.300 -0.019 0.000 1.120 179 D CA 0.885 54.858 54.000 -0.046 0.000 1.083 179 D CB -0.165 40.583 40.800 -0.086 0.000 1.116 179 D HN 0.499 nan 8.370 nan 0.000 0.487 180 L N 0.867 122.072 121.223 -0.031 0.000 2.737 180 L HA 0.570 4.910 4.340 -0.000 0.000 0.261 180 L C -1.448 175.399 176.870 -0.040 0.000 0.949 180 L CA -0.243 54.575 54.840 -0.037 0.000 0.952 180 L CB 0.875 42.896 42.059 -0.064 0.000 1.337 180 L HN 0.248 nan 8.230 nan 0.000 0.430 181 A N 2.798 125.601 122.820 -0.028 0.000 2.701 181 A HA 0.762 5.082 4.320 -0.000 0.000 0.290 181 A C 0.929 178.509 177.584 -0.007 0.000 1.267 181 A CA 0.155 52.179 52.037 -0.022 0.000 0.709 181 A CB 0.373 19.354 19.000 -0.031 0.000 1.352 181 A HN 0.784 nan 8.150 nan 0.000 0.519 182 G N -0.397 108.402 108.800 -0.002 0.000 2.442 182 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 182 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 182 G C 1.497 176.388 174.900 -0.014 0.000 1.141 182 G CA 1.316 46.423 45.100 0.012 0.000 0.763 182 G HN 0.544 nan 8.290 nan 0.000 0.554 183 R N 0.803 121.270 120.500 -0.055 0.000 2.080 183 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 183 R C 2.134 178.406 176.300 -0.046 0.000 1.137 183 R CA 1.825 57.877 56.100 -0.081 0.000 0.943 183 R CB -0.647 29.565 30.300 -0.147 0.000 0.846 183 R HN 0.273 nan 8.270 nan 0.000 0.431 184 D N 0.567 120.948 120.400 -0.032 0.000 2.178 184 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 184 D C 2.052 178.374 176.300 0.037 0.000 0.980 184 D CA 0.828 54.825 54.000 -0.007 0.000 0.842 184 D CB -0.165 40.624 40.800 -0.019 0.000 0.948 184 D HN 0.265 nan 8.370 nan 0.000 0.472 185 L N 0.454 121.703 121.223 0.044 0.000 2.109 185 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 185 L C 2.462 179.382 176.870 0.083 0.000 1.086 185 L CA 1.007 55.903 54.840 0.095 0.000 0.760 185 L CB -0.577 41.545 42.059 0.106 0.000 0.910 185 L HN -0.000 nan 8.230 nan 0.000 0.437 186 T N -0.834 113.739 114.554 0.031 0.000 2.777 186 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 186 T C 1.428 176.120 174.700 -0.013 0.000 1.040 186 T CA 1.446 63.537 62.100 -0.016 0.000 1.141 186 T CB -0.200 68.643 68.868 -0.042 0.000 0.868 186 T HN 0.293 nan 8.240 nan 0.000 0.444 187 D N 0.100 120.511 120.400 0.018 0.000 2.117 187 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 187 D C 1.705 178.063 176.300 0.097 0.000 0.987 187 D CA 0.887 54.910 54.000 0.038 0.000 0.829 187 D CB -0.395 40.426 40.800 0.035 0.000 0.961 187 D HN 0.375 nan 8.370 nan 0.000 0.460 188 Y N 1.382 121.662 120.300 -0.032 0.000 2.200 188 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 188 Y C 2.139 178.013 175.900 -0.044 0.000 1.137 188 Y CA 0.850 58.932 58.100 -0.030 0.000 1.163 188 Y CB -0.587 37.849 38.460 -0.039 0.000 0.988 188 Y HN -0.061 nan 8.280 nan 0.000 0.518 189 L N -0.586 120.557 121.223 -0.134 0.000 2.083 189 L HA -0.280 4.060 4.340 -0.000 0.000 0.209 189 L C 2.312 179.072 176.870 -0.183 0.000 1.083 189 L CA 1.720 56.411 54.840 -0.249 0.000 0.752 189 L CB -0.293 41.657 42.059 -0.181 0.000 0.899 189 L HN 0.348 nan 8.230 nan 0.000 0.433 190 M N -0.566 118.970 119.600 -0.106 0.000 2.080 190 M HA -0.309 4.171 4.480 -0.000 0.000 0.260 190 M C 2.282 178.618 176.300 0.060 0.000 1.068 190 M CA 1.900 57.184 55.300 -0.027 0.000 1.109 190 M CB -0.395 32.215 32.600 0.016 0.000 1.342 190 M HN 0.155 nan 8.290 nan 0.000 0.405 191 K N 1.266 121.680 120.400 0.023 0.000 1.978 191 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 191 K C 1.840 178.436 176.600 -0.007 0.000 1.049 191 K CA 1.993 58.304 56.287 0.040 0.000 0.939 191 K CB -0.402 32.153 32.500 0.091 0.000 0.721 191 K HN 0.481 nan 8.250 nan 0.000 0.441 192 I N -0.988 119.492 120.570 -0.150 0.000 2.335 192 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 192 I C 1.937 178.020 176.117 -0.055 0.000 1.129 192 I CA 1.344 62.545 61.300 -0.164 0.000 1.402 192 I CB -0.446 37.321 38.000 -0.388 0.000 1.069 192 I HN 0.154 nan 8.210 nan 0.000 0.424 193 L N 1.008 122.241 121.223 0.017 0.000 2.093 193 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 193 L C 2.610 179.660 176.870 0.299 0.000 1.085 193 L CA 1.667 56.635 54.840 0.213 0.000 0.755 193 L CB -0.665 41.573 42.059 0.299 0.000 0.904 193 L HN 0.309 nan 8.230 nan 0.000 0.435 194 T N -0.961 113.734 114.554 0.234 0.000 2.995 194 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 194 T C 1.538 176.261 174.700 0.039 0.000 1.091 194 T CA 0.890 63.074 62.100 0.141 0.000 1.128 194 T CB -0.067 68.874 68.868 0.122 0.000 0.891 194 T HN 0.420 nan 8.240 nan 0.000 0.492 195 E N 0.676 120.890 120.200 0.023 0.000 2.299 195 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 195 E C 2.153 178.721 176.600 -0.055 0.000 0.998 195 E CA 0.190 56.581 56.400 -0.013 0.000 0.851 195 E CB 0.024 29.720 29.700 -0.006 0.000 0.795 195 E HN 0.098 nan 8.360 nan 0.000 0.492 196 R N 0.280 120.739 120.500 -0.068 0.000 2.316 196 R HA -0.043 4.297 4.340 -0.000 0.000 0.202 196 R C 1.138 177.257 176.300 -0.303 0.000 1.029 196 R CA 1.398 57.405 56.100 -0.155 0.000 1.018 196 R CB -0.166 30.061 30.300 -0.122 0.000 0.888 196 R HN 0.241 nan 8.270 nan 0.000 0.471 197 G N -2.466 106.183 108.800 -0.251 0.000 2.481 197 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.200 197 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.200 197 G C -0.211 174.543 174.900 -0.244 0.000 1.012 197 G CA -0.084 44.851 45.100 -0.276 0.000 0.676 197 G HN 0.191 nan 8.290 nan 0.000 0.488 198 Y N 1.200 121.447 120.300 -0.088 0.000 2.142 198 Y HA 0.578 5.128 4.550 -0.000 0.000 0.367 198 Y C 1.291 177.012 175.900 -0.298 0.000 1.278 198 Y CA 0.344 58.308 58.100 -0.227 0.000 1.724 198 Y CB 0.342 38.645 38.460 -0.261 0.000 1.476 198 Y HN 0.219 nan 8.280 nan 0.000 0.685 199 S N 0.475 115.954 115.700 -0.368 0.000 2.620 199 S HA 0.503 4.973 4.470 -0.000 0.000 0.244 199 S C -1.889 172.443 174.600 -0.446 0.000 1.192 199 S CA -0.545 57.480 58.200 -0.292 0.000 1.148 199 S CB -0.863 62.238 63.200 -0.166 0.000 1.106 199 S HN 0.369 nan 8.310 nan 0.000 0.474 200 F N 3.127 123.107 119.950 0.049 0.000 2.359 200 F HA 0.377 4.904 4.527 -0.000 0.000 0.369 200 F C 1.413 177.223 175.800 0.017 0.000 1.084 200 F CA -0.647 57.367 58.000 0.023 0.000 1.096 200 F CB 1.661 40.665 39.000 0.006 0.000 1.335 200 F HN 0.575 nan 8.300 nan 0.000 0.457 201 T N -3.646 111.001 114.554 0.155 0.000 2.980 201 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 201 T C 0.834 175.583 174.700 0.080 0.000 0.962 201 T CA 0.340 62.499 62.100 0.098 0.000 0.932 201 T CB -0.121 68.782 68.868 0.058 0.000 1.188 201 T HN 0.380 nan 8.240 nan 0.000 0.500 202 T N 1.614 116.218 114.554 0.085 0.000 2.868 202 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 202 T C 1.708 176.448 174.700 0.067 0.000 1.028 202 T CA 0.331 62.470 62.100 0.066 0.000 1.059 202 T CB 1.280 70.184 68.868 0.059 0.000 0.991 202 T HN 0.325 nan 8.240 nan 0.000 0.531 203 T N -1.546 113.038 114.554 0.049 0.000 2.867 203 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 203 T C 1.597 176.323 174.700 0.045 0.000 1.057 203 T CA 1.300 63.425 62.100 0.042 0.000 1.136 203 T CB -0.583 68.308 68.868 0.038 0.000 0.874 203 T HN 0.802 nan 8.240 nan 0.000 0.466 204 E N 1.026 121.255 120.200 0.049 0.000 2.204 204 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 204 E C 2.105 178.743 176.600 0.064 0.000 0.989 204 E CA 0.952 57.382 56.400 0.049 0.000 0.824 204 E CB -0.009 29.718 29.700 0.045 0.000 0.756 204 E HN 0.731 nan 8.360 nan 0.000 0.477 205 E N 0.128 120.384 120.200 0.092 0.000 2.060 205 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 205 E C 2.133 178.764 176.600 0.051 0.000 0.974 205 E CA 0.306 56.792 56.400 0.144 0.000 0.808 205 E CB -0.099 29.772 29.700 0.285 0.000 0.768 205 E HN 0.098 nan 8.360 nan 0.000 0.453 206 R N 1.286 121.804 120.500 0.029 0.000 2.153 206 R HA -0.255 4.085 4.340 -0.000 0.000 0.252 206 R C 1.890 178.153 176.300 -0.062 0.000 1.158 206 R CA 1.584 57.662 56.100 -0.036 0.000 0.975 206 R CB -0.053 30.239 30.300 -0.012 0.000 0.871 206 R HN 0.092 nan 8.270 nan 0.000 0.450 207 E N 0.532 120.720 120.200 -0.020 0.000 2.118 207 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 207 E C 1.945 178.527 176.600 -0.031 0.000 0.992 207 E CA 1.723 58.114 56.400 -0.015 0.000 0.804 207 E CB -0.149 29.559 29.700 0.013 0.000 0.741 207 E HN 0.632 nan 8.360 nan 0.000 0.458 208 I N -1.081 119.468 120.570 -0.036 0.000 2.716 208 I HA -0.096 4.074 4.170 -0.000 0.000 0.259 208 I C 2.143 178.139 176.117 -0.202 0.000 1.172 208 I CA 0.383 61.670 61.300 -0.022 0.000 1.478 208 I CB -0.389 37.660 38.000 0.081 0.000 1.104 208 I HN -0.182 nan 8.210 nan 0.000 0.439 209 V N 1.478 121.200 119.914 -0.320 0.000 2.913 209 V HA -0.152 3.968 4.120 -0.000 0.000 0.260 209 V C 2.678 178.593 176.094 -0.298 0.000 1.098 209 V CA 1.561 63.587 62.300 -0.457 0.000 1.121 209 V CB -1.017 30.513 31.823 -0.488 0.000 0.714 209 V HN 0.446 nan 8.190 nan 0.000 0.487 210 R N 0.217 120.602 120.500 -0.192 0.000 2.075 210 R HA -0.131 4.209 4.340 -0.000 0.000 0.226 210 R C 2.245 178.465 176.300 -0.134 0.000 1.114 210 R CA 1.468 57.489 56.100 -0.132 0.000 0.972 210 R CB -0.333 29.918 30.300 -0.081 0.000 0.869 210 R HN 0.551 nan 8.270 nan 0.000 0.437 211 D N 0.699 121.026 120.400 -0.121 0.000 2.117 211 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 211 D C 1.922 178.115 176.300 -0.177 0.000 0.987 211 D CA 1.312 55.266 54.000 -0.078 0.000 0.829 211 D CB -0.008 40.822 40.800 0.051 0.000 0.961 211 D HN 0.292 nan 8.370 nan 0.000 0.460 212 I N 0.860 121.175 120.570 -0.424 0.000 2.091 212 I HA -0.297 3.873 4.170 -0.000 0.000 0.239 212 I C 2.817 178.781 176.117 -0.255 0.000 1.061 212 I CA 1.288 62.246 61.300 -0.569 0.000 1.317 212 I CB -0.469 37.073 38.000 -0.764 0.000 1.031 212 I HN 0.057 nan 8.210 nan 0.000 0.401 213 K N 1.365 121.645 120.400 -0.201 0.000 2.020 213 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 213 K C 1.845 178.416 176.600 -0.048 0.000 1.050 213 K CA 2.089 58.336 56.287 -0.068 0.000 0.929 213 K CB -0.141 32.332 32.500 -0.044 0.000 0.714 213 K HN 0.400 nan 8.250 nan 0.000 0.443 214 E N -0.227 119.906 120.200 -0.111 0.000 2.409 214 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 214 E C 1.460 178.008 176.600 -0.086 0.000 1.024 214 E CA 0.773 57.084 56.400 -0.147 0.000 0.861 214 E CB 0.208 29.830 29.700 -0.131 0.000 0.788 214 E HN 0.348 nan 8.360 nan 0.000 0.521 215 K N -0.427 119.946 120.400 -0.046 0.000 2.462 215 K HA 0.196 4.516 4.320 -0.000 0.000 0.201 215 K C 1.664 178.288 176.600 0.040 0.000 1.268 215 K CA 0.028 56.315 56.287 0.001 0.000 0.933 215 K CB 0.644 33.158 32.500 0.024 0.000 1.162 215 K HN -0.014 nan 8.250 nan 0.000 0.527 216 L N 0.548 121.789 121.223 0.029 0.000 2.515 216 L HA 0.186 4.526 4.340 -0.000 0.000 0.223 216 L C 0.663 177.638 176.870 0.174 0.000 1.079 216 L CA -0.217 54.671 54.840 0.079 0.000 0.857 216 L CB 0.518 42.584 42.059 0.013 0.000 1.050 216 L HN 0.063 nan 8.230 nan 0.000 0.476 217 C N 0.436 119.838 119.300 0.170 0.000 2.595 217 C HA 0.376 4.836 4.460 -0.000 0.000 0.384 217 C C -0.032 175.216 174.990 0.430 0.000 1.289 217 C CA -0.438 58.726 59.018 0.243 0.000 2.372 217 C CB -0.391 27.518 27.740 0.281 0.000 2.593 217 C HN 0.403 nan 8.230 nan 0.000 0.639 218 Y N -1.601 118.835 120.300 0.226 0.000 2.677 218 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 218 Y C -1.340 174.657 175.900 0.161 0.000 1.196 218 Y CA -1.340 56.893 58.100 0.222 0.000 1.059 218 Y CB 0.459 39.018 38.460 0.165 0.000 1.315 218 Y HN 0.251 nan 8.280 nan 0.000 0.455 219 V N 3.111 123.173 119.914 0.248 0.000 2.348 219 V HA 0.683 4.803 4.120 -0.000 0.000 0.270 219 V C 0.532 176.713 176.094 0.145 0.000 1.037 219 V CA -0.279 62.087 62.300 0.109 0.000 0.872 219 V CB 0.333 32.255 31.823 0.164 0.000 1.002 219 V HN 1.009 nan 8.190 nan 0.000 0.464 220 A N 4.347 127.171 122.820 0.007 0.000 2.498 220 A HA 0.326 4.646 4.320 -0.000 0.000 0.239 220 A C 1.027 178.566 177.584 -0.074 0.000 1.068 220 A CA -0.202 51.820 52.037 -0.025 0.000 0.766 220 A CB 0.228 19.035 19.000 -0.322 0.000 1.003 220 A HN 0.859 nan 8.150 nan 0.000 0.497 221 L N 0.978 122.165 121.223 -0.060 0.000 2.141 221 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 221 L C 0.488 177.285 176.870 -0.121 0.000 1.094 221 L CA 1.901 56.685 54.840 -0.092 0.000 0.763 221 L CB -0.084 41.938 42.059 -0.061 0.000 0.908 221 L HN 0.772 nan 8.230 nan 0.000 0.437 222 D N -1.810 118.522 120.400 -0.114 0.000 2.575 222 D HA 0.011 4.651 4.640 -0.000 0.000 0.250 222 D C 0.441 176.688 176.300 -0.088 0.000 1.279 222 D CA -0.426 53.520 54.000 -0.088 0.000 0.925 222 D CB 1.060 41.810 40.800 -0.083 0.000 1.261 222 D HN 0.013 nan 8.370 nan 0.000 0.567 223 F N 3.952 123.803 119.950 -0.165 0.000 2.069 223 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 223 F C 2.142 177.892 175.800 -0.082 0.000 1.113 223 F CA 1.915 59.842 58.000 -0.122 0.000 1.214 223 F CB 0.052 39.051 39.000 -0.002 0.000 0.978 223 F HN 0.535 nan 8.300 nan 0.000 0.474 224 E N -0.446 119.686 120.200 -0.115 0.000 2.051 224 E HA -0.330 4.020 4.350 -0.000 0.000 0.192 224 E C 2.254 178.730 176.600 -0.207 0.000 0.991 224 E CA 1.373 57.656 56.400 -0.194 0.000 0.799 224 E CB -0.325 29.358 29.700 -0.027 0.000 0.748 224 E HN 0.451 nan 8.360 nan 0.000 0.449 225 Q N 1.081 120.786 119.800 -0.158 0.000 2.096 225 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 225 Q C 1.845 177.719 176.000 -0.209 0.000 0.982 225 Q CA 2.199 57.915 55.803 -0.145 0.000 0.850 225 Q CB -0.316 28.353 28.738 -0.114 0.000 0.901 225 Q HN 0.224 nan 8.270 nan 0.000 0.422 226 E N -0.943 119.051 120.200 -0.344 0.000 2.085 226 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 226 E C 1.712 178.082 176.600 -0.383 0.000 0.994 226 E CA 1.594 57.664 56.400 -0.549 0.000 0.801 226 E CB -0.128 28.880 29.700 -1.154 0.000 0.743 226 E HN 0.362 nan 8.360 nan 0.000 0.453 227 M N -0.386 119.014 119.600 -0.334 0.000 2.229 227 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 227 M C 2.233 178.499 176.300 -0.056 0.000 1.063 227 M CA 1.426 56.670 55.300 -0.093 0.000 1.114 227 M CB -1.032 31.378 32.600 -0.315 0.000 1.387 227 M HN 0.233 nan 8.290 nan 0.000 0.420 228 A N -0.194 122.566 122.820 -0.100 0.000 1.873 228 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 228 A C 2.300 179.865 177.584 -0.031 0.000 1.186 228 A CA 2.181 54.184 52.037 -0.057 0.000 0.616 228 A CB -1.103 17.859 19.000 -0.063 0.000 0.823 228 A HN 0.445 nan 8.150 nan 0.000 0.442 229 T N 0.307 114.836 114.554 -0.042 0.000 2.759 229 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 229 T C 2.107 176.825 174.700 0.029 0.000 1.042 229 T CA 1.561 63.653 62.100 -0.014 0.000 1.140 229 T CB -0.364 68.485 68.868 -0.032 0.000 0.864 229 T HN 0.583 nan 8.240 nan 0.000 0.455 230 A N 0.882 123.744 122.820 0.070 0.000 2.014 230 A HA 0.364 4.684 4.320 -0.000 0.000 0.218 230 A C 2.450 180.066 177.584 0.052 0.000 1.163 230 A CA 1.378 53.479 52.037 0.106 0.000 0.652 230 A CB -0.617 18.507 19.000 0.206 0.000 0.808 230 A HN 0.488 nan 8.150 nan 0.000 0.449 231 A N -0.298 122.539 122.820 0.029 0.000 2.123 231 A HA 0.160 4.480 4.320 -0.000 0.000 0.214 231 A C 2.221 179.810 177.584 0.009 0.000 1.152 231 A CA 1.779 53.824 52.037 0.013 0.000 0.728 231 A CB -0.294 18.708 19.000 0.003 0.000 0.814 231 A HN 0.818 nan 8.150 nan 0.000 0.464 232 S N -2.227 113.479 115.700 0.009 0.000 2.891 232 S HA 0.209 4.679 4.470 -0.000 0.000 0.247 232 S C 0.923 175.529 174.600 0.010 0.000 1.063 232 S CA 0.592 58.795 58.200 0.006 0.000 0.857 232 S CB -0.562 62.638 63.200 -0.000 0.000 0.800 232 S HN 0.305 nan 8.310 nan 0.000 0.540 233 S N 1.331 117.039 115.700 0.013 0.000 2.537 233 S HA 0.498 4.968 4.470 -0.000 0.000 0.275 233 S C 0.511 175.128 174.600 0.029 0.000 1.272 233 S CA -0.356 57.853 58.200 0.016 0.000 1.050 233 S CB 1.217 64.424 63.200 0.012 0.000 0.961 233 S HN 0.416 nan 8.310 nan 0.000 0.496 234 S N 2.840 118.556 115.700 0.027 0.000 2.634 234 S HA 0.052 4.522 4.470 -0.000 0.000 0.221 234 S C 1.602 176.226 174.600 0.040 0.000 0.952 234 S CA 0.406 58.627 58.200 0.035 0.000 0.930 234 S CB -0.457 62.759 63.200 0.027 0.000 0.780 234 S HN 0.825 nan 8.310 nan 0.000 0.498 235 S N 0.606 116.328 115.700 0.037 0.000 2.561 235 S HA 0.182 4.652 4.470 -0.000 0.000 0.225 235 S C 1.105 175.735 174.600 0.049 0.000 0.977 235 S CA 0.190 58.410 58.200 0.033 0.000 0.926 235 S CB -0.362 62.848 63.200 0.017 0.000 0.769 235 S HN 0.585 nan 8.310 nan 0.000 0.533 236 L N 0.839 122.113 121.223 0.085 0.000 2.818 236 L HA 0.404 4.744 4.340 -0.000 0.000 0.243 236 L C -0.013 176.952 176.870 0.159 0.000 1.185 236 L CA -0.124 54.801 54.840 0.141 0.000 0.988 236 L CB -0.011 42.187 42.059 0.233 0.000 1.292 236 L HN 0.257 nan 8.230 nan 0.000 0.519 237 E N 0.843 121.108 120.200 0.107 0.000 2.277 237 E HA 0.424 4.774 4.350 -0.000 0.000 0.274 237 E C -0.457 176.198 176.600 0.092 0.000 1.022 237 E CA -0.533 55.927 56.400 0.100 0.000 0.853 237 E CB 1.405 31.152 29.700 0.079 0.000 1.086 237 E HN -0.106 nan 8.360 nan 0.000 0.397 238 K N 0.734 121.194 120.400 0.100 0.000 2.443 238 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 238 K C -0.838 175.826 176.600 0.106 0.000 0.972 238 K CA -0.774 55.570 56.287 0.095 0.000 0.833 238 K CB 2.066 34.626 32.500 0.101 0.000 1.317 238 K HN 0.623 nan 8.250 nan 0.000 0.441 239 S N 0.370 116.133 115.700 0.104 0.000 2.617 239 S HA 0.652 5.122 4.470 -0.000 0.000 0.283 239 S C -0.927 173.781 174.600 0.181 0.000 1.189 239 S CA -0.666 57.603 58.200 0.116 0.000 1.036 239 S CB 1.031 64.274 63.200 0.072 0.000 1.014 239 S HN 0.551 nan 8.310 nan 0.000 0.522 240 Y N 0.984 121.285 120.300 0.002 0.000 2.442 240 Y HA 0.317 4.867 4.550 -0.000 0.000 0.330 240 Y C -1.518 174.367 175.900 -0.024 0.000 1.100 240 Y CA -0.720 57.368 58.100 -0.019 0.000 1.034 240 Y CB 1.489 39.923 38.460 -0.043 0.000 1.285 240 Y HN 0.841 nan 8.280 nan 0.000 0.440 241 E N 6.603 126.430 120.200 -0.621 0.000 2.158 241 E HA 0.372 4.722 4.350 -0.000 0.000 0.271 241 E C -0.912 175.409 176.600 -0.466 0.000 0.911 241 E CA -0.611 55.551 56.400 -0.396 0.000 0.767 241 E CB 2.293 31.839 29.700 -0.256 0.000 1.120 241 E HN 0.681 nan 8.360 nan 0.000 0.405 242 L N 1.665 122.781 121.223 -0.179 0.000 2.470 242 L HA 0.142 4.482 4.340 -0.000 0.000 0.243 242 L C 1.921 178.742 176.870 -0.082 0.000 1.227 242 L CA 0.361 55.162 54.840 -0.065 0.000 0.824 242 L CB -0.071 42.010 42.059 0.036 0.000 1.175 242 L HN 0.789 nan 8.230 nan 0.000 0.503 243 K N 0.596 120.979 120.400 -0.027 0.000 2.589 243 K HA -0.072 4.248 4.320 -0.000 0.000 0.192 243 K C 0.612 177.198 176.600 -0.024 0.000 1.029 243 K CA 1.188 57.459 56.287 -0.028 0.000 1.031 243 K CB -1.146 nan 32.500 nan 0.000 0.821 243 K HN 0.769 nan 8.250 nan 0.000 0.502 244 D N -2.853 117.532 120.400 -0.024 0.000 2.424 244 D HA 0.206 4.846 4.640 -0.000 0.000 0.220 244 D C 1.115 177.399 176.300 -0.027 0.000 1.150 244 D CA 0.338 54.328 54.000 -0.018 0.000 0.831 244 D CB -0.159 40.637 40.800 -0.007 0.000 0.981 244 D HN 0.382 nan 8.370 nan 0.000 0.500 245 G N 0.978 109.751 108.800 -0.045 0.000 2.257 245 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.267 245 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.267 245 G C 0.324 175.195 174.900 -0.048 0.000 0.984 245 G CA 0.715 45.785 45.100 -0.050 0.000 0.626 245 G HN 0.760 nan 8.290 nan 0.000 0.540 246 Q N 0.442 120.220 119.800 -0.037 0.000 2.364 246 Q HA 0.541 4.881 4.340 -0.000 0.000 0.267 246 Q C -0.166 175.814 176.000 -0.033 0.000 0.999 246 Q CA -0.276 55.515 55.803 -0.021 0.000 0.886 246 Q CB 1.464 30.201 28.738 -0.002 0.000 1.243 246 Q HN 0.436 nan 8.270 nan 0.000 0.415 247 V N 5.407 125.316 119.914 -0.009 0.000 2.435 247 V HA 0.482 4.602 4.120 -0.000 0.000 0.290 247 V C 0.020 176.145 176.094 0.052 0.000 1.030 247 V CA -0.754 61.546 62.300 -0.000 0.000 0.881 247 V CB 0.854 32.680 31.823 0.005 0.000 0.983 247 V HN 0.862 nan 8.190 nan 0.000 0.445 248 I N 1.581 122.191 120.570 0.066 0.000 2.447 248 I HA 0.697 4.867 4.170 -0.000 0.000 0.287 248 I C 0.034 176.247 176.117 0.160 0.000 1.023 248 I CA -0.388 60.980 61.300 0.113 0.000 1.083 248 I CB 2.198 40.105 38.000 -0.154 0.000 1.245 248 I HN 0.559 nan 8.210 nan 0.000 0.434 249 T N 5.522 120.211 114.554 0.224 0.000 2.889 249 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 249 T C -0.182 174.651 174.700 0.222 0.000 0.995 249 T CA -0.470 61.741 62.100 0.185 0.000 1.092 249 T CB 2.115 71.066 68.868 0.138 0.000 0.954 249 T HN 0.661 nan 8.240 nan 0.000 0.506 250 I N 1.295 121.953 120.570 0.148 0.000 2.493 250 I HA 0.660 4.830 4.170 -0.000 0.000 0.298 250 I C 0.548 176.708 176.117 0.072 0.000 0.998 250 I CA -0.480 60.889 61.300 0.114 0.000 1.137 250 I CB 1.467 39.493 38.000 0.044 0.000 1.310 250 I HN 0.785 nan 8.210 nan 0.000 0.445 251 G N 3.788 112.604 108.800 0.026 0.000 3.345 251 G HA2 0.026 3.986 3.960 -0.000 0.000 0.202 251 G HA3 0.026 3.986 3.960 -0.000 0.000 0.202 251 G C 0.552 175.397 174.900 -0.092 0.000 1.740 251 G CA 0.301 45.408 45.100 0.011 0.000 0.806 251 G HN 0.685 nan 8.290 nan 0.000 0.718 252 N N 1.033 119.610 118.700 -0.205 0.000 2.443 252 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 252 N C 1.407 176.343 175.510 -0.956 0.000 1.037 252 N CA 1.535 54.159 53.050 -0.710 0.000 0.896 252 N CB -0.314 37.861 38.487 -0.520 0.000 0.959 252 N HN 0.450 nan 8.380 nan 0.000 0.442 253 E N 0.674 120.585 120.200 -0.481 0.000 2.209 253 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 253 E C 1.810 178.162 176.600 -0.414 0.000 0.993 253 E CA 0.854 57.004 56.400 -0.417 0.000 0.819 253 E CB -0.152 29.402 29.700 -0.242 0.000 0.745 253 E HN 0.479 nan 8.360 nan 0.000 0.477 254 R N -0.203 120.087 120.500 -0.350 0.000 2.091 254 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 254 R C 1.861 177.949 176.300 -0.354 0.000 1.136 254 R CA 1.751 57.729 56.100 -0.204 0.000 0.959 254 R CB -0.385 29.948 30.300 0.056 0.000 0.856 254 R HN 0.407 nan 8.270 nan 0.000 0.437 255 F N -1.436 118.242 119.950 -0.453 0.000 2.720 255 F HA 0.380 4.907 4.527 -0.000 0.000 0.301 255 F C 1.660 177.312 175.800 -0.246 0.000 1.103 255 F CA -0.538 57.125 58.000 -0.562 0.000 1.291 255 F CB -0.060 38.457 39.000 -0.804 0.000 1.086 255 F HN -0.315 nan 8.300 nan 0.000 0.592 256 R N 0.026 120.180 120.500 -0.577 0.000 2.119 256 R HA -0.057 4.283 4.340 -0.000 0.000 0.222 256 R C 2.350 178.505 176.300 -0.241 0.000 1.088 256 R CA 1.209 57.114 56.100 -0.326 0.000 0.984 256 R CB -0.898 29.137 30.300 -0.443 0.000 0.884 256 R HN 0.571 nan 8.270 nan 0.000 0.447 257 C N 1.821 120.960 119.300 -0.268 0.000 2.442 257 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 257 C C -0.475 174.464 174.990 -0.084 0.000 1.237 257 C CA 0.685 59.627 59.018 -0.126 0.000 1.722 257 C CB -0.928 26.709 27.740 -0.173 0.000 2.056 257 C HN 0.284 nan 8.230 nan 0.000 0.469 258 P HA -0.058 nan 4.420 nan 0.000 0.233 258 P C 1.082 178.292 177.300 -0.150 0.000 1.167 258 P CA 1.480 64.319 63.100 -0.435 0.000 0.770 258 P CB -0.287 30.817 31.700 -0.995 0.000 0.837 259 E N 1.359 121.509 120.200 -0.083 0.000 2.265 259 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 259 E C 2.020 178.623 176.600 0.005 0.000 0.996 259 E CA 1.173 57.562 56.400 -0.018 0.000 0.832 259 E CB -1.073 28.465 29.700 -0.269 0.000 0.756 259 E HN 0.128 nan 8.360 nan 0.000 0.491 260 A N 0.226 123.010 122.820 -0.061 0.000 2.076 260 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 260 A C 2.109 179.661 177.584 -0.053 0.000 1.160 260 A CA 1.093 53.107 52.037 -0.038 0.000 0.653 260 A CB -0.588 18.315 19.000 -0.163 0.000 0.801 260 A HN 0.369 nan 8.150 nan 0.000 0.455 261 L N -2.353 118.798 121.223 -0.120 0.000 2.201 261 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 261 L C 1.925 178.563 176.870 -0.386 0.000 1.105 261 L CA 1.030 55.699 54.840 -0.284 0.000 0.775 261 L CB -0.288 41.507 42.059 -0.439 0.000 0.913 261 L HN 0.454 nan 8.230 nan 0.000 0.440 262 F N -1.606 118.343 119.950 -0.001 0.000 2.678 262 F HA 0.111 4.638 4.527 -0.000 0.000 0.291 262 F C 1.238 177.090 175.800 0.086 0.000 1.123 262 F CA -0.083 57.942 58.000 0.041 0.000 1.395 262 F CB 0.318 39.236 39.000 -0.135 0.000 1.121 262 F HN -0.050 nan 8.300 nan 0.000 0.592 263 Q N 0.460 120.373 119.800 0.188 0.000 3.244 263 Q HA 0.341 4.681 4.340 -0.000 0.000 0.249 263 Q C -2.370 173.671 176.000 0.068 0.000 0.951 263 Q CA -2.314 53.561 55.803 0.120 0.000 0.740 263 Q CB 1.040 29.847 28.738 0.115 0.000 1.334 263 Q HN -0.070 nan 8.270 nan 0.000 0.448 264 P HA -0.099 nan 4.420 nan 0.000 0.223 264 P C 0.616 177.864 177.300 -0.087 0.000 1.144 264 P CA 1.078 64.148 63.100 -0.050 0.000 0.783 264 P CB 0.435 32.100 31.700 -0.058 0.000 0.771 265 S N -1.675 113.949 115.700 -0.128 0.000 2.442 265 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 265 S C 1.380 175.841 174.600 -0.232 0.000 1.007 265 S CA 0.888 58.974 58.200 -0.190 0.000 0.965 265 S CB -1.106 61.947 63.200 -0.245 0.000 0.773 265 S HN 0.209 nan 8.310 nan 0.000 0.504 266 F N 1.193 121.031 119.950 -0.187 0.000 2.333 266 F HA 0.038 4.565 4.527 -0.000 0.000 0.300 266 F C 1.502 177.067 175.800 -0.392 0.000 1.083 266 F CA 0.770 58.617 58.000 -0.256 0.000 1.395 266 F CB -0.149 38.654 39.000 -0.327 0.000 1.056 266 F HN 0.164 nan 8.300 nan 0.000 0.529 267 L N -1.106 119.996 121.223 -0.202 0.000 2.667 267 L HA 0.351 4.691 4.340 -0.000 0.000 0.232 267 L C 1.610 178.414 176.870 -0.111 0.000 1.138 267 L CA 0.497 55.204 54.840 -0.221 0.000 0.921 267 L CB -0.371 41.553 42.059 -0.223 0.000 1.180 267 L HN 0.269 nan 8.230 nan 0.000 0.487 268 G N 0.477 109.219 108.800 -0.096 0.000 2.159 268 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 268 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 268 G C 0.219 175.077 174.900 -0.069 0.000 0.977 268 G CA -0.009 45.048 45.100 -0.071 0.000 0.652 268 G HN 0.278 nan 8.290 nan 0.000 0.531 269 M N 0.315 119.867 119.600 -0.080 0.000 2.233 269 M HA 0.385 4.865 4.480 -0.000 0.000 0.355 269 M C 0.967 177.225 176.300 -0.070 0.000 1.191 269 M CA -0.436 54.822 55.300 -0.070 0.000 1.101 269 M CB 1.044 33.601 32.600 -0.072 0.000 1.592 269 M HN -0.037 nan 8.290 nan 0.000 0.461 270 E N 1.103 121.267 120.200 -0.060 0.000 2.479 270 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 270 E C 0.360 176.929 176.600 -0.051 0.000 1.049 270 E CA -0.070 56.297 56.400 -0.056 0.000 0.870 270 E CB 0.251 29.923 29.700 -0.047 0.000 0.944 270 E HN 0.756 nan 8.360 nan 0.000 0.492 271 A N 1.458 124.245 122.820 -0.055 0.000 2.406 271 A HA 0.157 4.477 4.320 -0.000 0.000 0.243 271 A C 0.845 178.397 177.584 -0.053 0.000 1.082 271 A CA -0.368 51.636 52.037 -0.055 0.000 0.786 271 A CB 0.060 19.022 19.000 -0.063 0.000 1.029 271 A HN 0.400 nan 8.150 nan 0.000 0.495 272 C N 0.902 120.168 119.300 -0.056 0.000 2.459 272 C HA 0.750 5.210 4.460 -0.000 0.000 0.374 272 C C 1.101 176.046 174.990 -0.075 0.000 1.241 272 C CA -0.539 58.442 59.018 -0.062 0.000 2.352 272 C CB -0.340 27.350 27.740 -0.084 0.000 2.490 272 C HN 1.242 nan 8.230 nan 0.000 0.583 273 G N 1.136 109.918 108.800 -0.030 0.000 2.732 273 G HA2 0.274 4.234 3.960 -0.000 0.000 0.244 273 G HA3 0.274 4.234 3.960 -0.000 0.000 0.244 273 G C 0.831 175.686 174.900 -0.074 0.000 1.226 273 G CA -0.092 45.023 45.100 0.024 0.000 0.860 273 G HN 1.316 nan 8.290 nan 0.000 0.583 274 I N -1.510 119.007 120.570 -0.089 0.000 2.567 274 I HA -0.191 3.979 4.170 -0.000 0.000 0.257 274 I C 2.164 178.294 176.117 0.022 0.000 1.184 274 I CA 1.794 63.033 61.300 -0.100 0.000 1.451 274 I CB -0.585 37.284 38.000 -0.218 0.000 1.089 274 I HN 0.654 nan 8.210 nan 0.000 0.441 275 H N 1.303 120.387 119.070 0.023 0.000 2.372 275 H HA -0.051 4.505 4.556 -0.000 0.000 0.301 275 H C 1.825 177.238 175.328 0.140 0.000 1.065 275 H CA 1.582 57.719 56.048 0.148 0.000 1.364 275 H CB -0.765 29.157 29.762 0.267 0.000 1.406 275 H HN 0.543 nan 8.280 nan 0.000 0.521 276 E N 0.916 120.697 120.200 -0.699 0.000 2.106 276 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 276 E C 1.744 178.307 176.600 -0.063 0.000 0.984 276 E CA 1.389 57.588 56.400 -0.336 0.000 0.806 276 E CB 0.195 29.637 29.700 -0.429 0.000 0.750 276 E HN 0.456 nan 8.360 nan 0.000 0.458 277 T N -0.158 114.338 114.554 -0.096 0.000 2.821 277 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 277 T C 1.809 176.502 174.700 -0.012 0.000 1.046 277 T CA 1.602 63.674 62.100 -0.047 0.000 1.139 277 T CB -0.357 68.472 68.868 -0.064 0.000 0.871 277 T HN 0.210 nan 8.240 nan 0.000 0.454 278 T N 0.957 115.523 114.554 0.019 0.000 2.746 278 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 278 T C 1.621 176.347 174.700 0.043 0.000 1.039 278 T CA 1.099 63.219 62.100 0.033 0.000 1.142 278 T CB -0.432 68.482 68.868 0.077 0.000 0.866 278 T HN 0.502 nan 8.240 nan 0.000 0.444 279 Y N 2.308 122.601 120.300 -0.010 0.000 2.200 279 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 279 Y C 1.981 177.873 175.900 -0.014 0.000 1.137 279 Y CA 1.133 59.245 58.100 0.019 0.000 1.163 279 Y CB -0.706 37.792 38.460 0.063 0.000 0.988 279 Y HN 0.256 nan 8.280 nan 0.000 0.518 280 N N -0.850 117.792 118.700 -0.095 0.000 2.309 280 N HA -0.162 4.578 4.740 -0.000 0.000 0.182 280 N C 1.844 177.244 175.510 -0.182 0.000 1.018 280 N CA 1.011 53.953 53.050 -0.179 0.000 0.876 280 N CB -0.127 38.332 38.487 -0.047 0.000 0.972 280 N HN 0.230 nan 8.380 nan 0.000 0.434 281 S N 0.895 116.513 115.700 -0.137 0.000 2.357 281 S HA 0.067 4.537 4.470 -0.000 0.000 0.221 281 S C 1.952 176.451 174.600 -0.169 0.000 1.031 281 S CA 0.501 58.630 58.200 -0.118 0.000 0.982 281 S CB -0.000 63.151 63.200 -0.080 0.000 0.853 281 S HN 0.233 nan 8.310 nan 0.000 0.458 282 I N 1.426 121.855 120.570 -0.236 0.000 2.286 282 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 282 I C 1.936 177.879 176.117 -0.290 0.000 1.115 282 I CA 0.983 62.096 61.300 -0.311 0.000 1.392 282 I CB -0.283 37.413 38.000 -0.508 0.000 1.065 282 I HN 0.302 nan 8.210 nan 0.000 0.418 283 M N 0.103 119.488 119.600 -0.359 0.000 2.562 283 M HA -0.068 4.411 4.480 -0.000 0.000 0.257 283 M C 1.835 178.024 176.300 -0.186 0.000 1.099 283 M CA 1.255 56.374 55.300 -0.301 0.000 1.099 283 M CB -0.847 31.474 32.600 -0.466 0.000 1.427 283 M HN 0.172 nan 8.290 nan 0.000 0.489 284 K N -0.794 119.509 120.400 -0.162 0.000 2.400 284 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 284 K C 0.818 177.371 176.600 -0.078 0.000 1.033 284 K CA -0.002 56.227 56.287 -0.097 0.000 1.021 284 K CB 0.294 32.752 32.500 -0.070 0.000 0.808 284 K HN 0.280 nan 8.250 nan 0.000 0.505 285 C N 1.267 120.504 119.300 -0.105 0.000 2.641 285 C HA 0.118 4.578 4.460 -0.000 0.000 0.318 285 C C 0.657 175.589 174.990 -0.096 0.000 1.490 285 C CA -0.812 58.147 59.018 -0.098 0.000 2.260 285 C CB 0.405 28.064 27.740 -0.134 0.000 2.103 285 C HN 0.353 nan 8.230 nan 0.000 0.641 286 D N 0.413 120.748 120.400 -0.108 0.000 2.316 286 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 286 D C 0.947 177.185 176.300 -0.103 0.000 1.171 286 D CA 0.029 53.970 54.000 -0.098 0.000 0.856 286 D CB 1.175 41.911 40.800 -0.106 0.000 1.090 286 D HN 0.342 nan 8.370 nan 0.000 0.476 287 V N 4.257 124.132 119.914 -0.066 0.000 2.495 287 V HA -0.320 3.800 4.120 -0.000 0.000 0.260 287 V C 1.562 177.630 176.094 -0.044 0.000 1.097 287 V CA 2.636 64.912 62.300 -0.040 0.000 1.105 287 V CB -0.269 31.543 31.823 -0.017 0.000 0.678 287 V HN 0.618 nan 8.190 nan 0.000 0.469 288 D N -0.301 120.057 120.400 -0.070 0.000 2.218 288 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 288 D C 1.722 177.952 176.300 -0.116 0.000 0.976 288 D CA 1.855 55.811 54.000 -0.073 0.000 0.853 288 D CB -0.208 40.547 40.800 -0.075 0.000 0.939 288 D HN 0.782 nan 8.370 nan 0.000 0.481 289 I N -3.676 116.773 120.570 -0.201 0.000 4.070 289 I HA 0.242 4.412 4.170 -0.000 0.000 0.328 289 I C 1.877 177.912 176.117 -0.136 0.000 1.298 289 I CA -0.369 60.769 61.300 -0.271 0.000 1.173 289 I CB 0.048 37.682 38.000 -0.610 0.000 1.051 289 I HN -0.261 nan 8.210 nan 0.000 0.409 290 R N 2.042 122.486 120.500 -0.094 0.000 2.113 290 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 290 R C 2.411 178.757 176.300 0.077 0.000 1.142 290 R CA 2.425 58.485 56.100 -0.067 0.000 0.953 290 R CB -0.584 29.732 30.300 0.027 0.000 0.860 290 R HN 0.271 nan 8.270 nan 0.000 0.438 291 K N 0.544 121.039 120.400 0.159 0.000 2.074 291 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 291 K C 1.620 178.324 176.600 0.173 0.000 1.048 291 K CA 1.978 58.397 56.287 0.219 0.000 0.926 291 K CB -0.711 31.864 32.500 0.124 0.000 0.713 291 K HN 0.406 nan 8.250 nan 0.000 0.444 292 D N 0.554 121.012 120.400 0.096 0.000 2.104 292 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 292 D C 1.949 178.297 176.300 0.079 0.000 0.994 292 D CA 1.258 55.316 54.000 0.098 0.000 0.830 292 D CB -0.399 40.472 40.800 0.119 0.000 0.959 292 D HN 0.233 nan 8.370 nan 0.000 0.452 293 L N -0.444 120.783 121.223 0.006 0.000 2.017 293 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 293 L C 2.434 179.289 176.870 -0.024 0.000 1.073 293 L CA 1.062 55.868 54.840 -0.057 0.000 0.745 293 L CB -0.699 41.242 42.059 -0.196 0.000 0.894 293 L HN 0.029 nan 8.230 nan 0.000 0.432 294 Y N 0.300 120.629 120.300 0.049 0.000 2.241 294 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 294 Y C 2.510 178.444 175.900 0.057 0.000 1.166 294 Y CA 1.146 59.282 58.100 0.060 0.000 1.203 294 Y CB -0.589 37.908 38.460 0.061 0.000 0.977 294 Y HN 0.156 nan 8.280 nan 0.000 0.529 295 A N -1.089 121.851 122.820 0.200 0.000 2.238 295 A HA 0.085 4.405 4.320 -0.000 0.000 0.210 295 A C 0.857 178.502 177.584 0.101 0.000 1.179 295 A CA 0.360 52.477 52.037 0.135 0.000 0.827 295 A CB -0.072 18.996 19.000 0.114 0.000 0.856 295 A HN 0.309 nan 8.150 nan 0.000 0.488 296 N N 0.575 119.330 118.700 0.091 0.000 2.646 296 N HA 0.089 4.829 4.740 -0.000 0.000 0.303 296 N C -1.155 174.389 175.510 0.057 0.000 1.921 296 N CA 0.040 53.132 53.050 0.070 0.000 0.872 296 N CB 0.963 39.491 38.487 0.068 0.000 1.327 296 N HN 0.059 nan 8.380 nan 0.000 0.492 297 T N 0.757 115.351 114.554 0.066 0.000 2.727 297 T HA 0.255 4.605 4.350 -0.000 0.000 0.295 297 T C 0.611 175.345 174.700 0.056 0.000 0.915 297 T CA -0.068 62.066 62.100 0.057 0.000 1.066 297 T CB 1.325 70.243 68.868 0.083 0.000 0.891 297 T HN -0.155 nan 8.240 nan 0.000 0.516 298 V N 5.570 125.508 119.914 0.040 0.000 2.472 298 V HA 0.412 4.532 4.120 -0.000 0.000 0.290 298 V C 0.198 176.313 176.094 0.034 0.000 1.037 298 V CA -0.911 61.411 62.300 0.037 0.000 0.908 298 V CB 1.472 33.310 31.823 0.025 0.000 0.985 298 V HN 0.732 nan 8.190 nan 0.000 0.454 299 L N 3.898 125.144 121.223 0.039 0.000 2.307 299 L HA 0.667 5.007 4.340 -0.000 0.000 0.282 299 L C 0.192 177.075 176.870 0.021 0.000 1.051 299 L CA 0.168 55.030 54.840 0.036 0.000 0.804 299 L CB 1.626 43.715 42.059 0.051 0.000 1.197 299 L HN 0.709 nan 8.230 nan 0.000 0.431 300 S N 1.705 117.413 115.700 0.013 0.000 2.546 300 S HA 0.883 5.353 4.470 -0.000 0.000 0.274 300 S C -0.470 174.126 174.600 -0.007 0.000 1.121 300 S CA 0.201 58.401 58.200 0.001 0.000 0.887 300 S CB 1.842 65.041 63.200 -0.002 0.000 1.094 300 S HN 1.137 nan 8.310 nan 0.000 0.474 301 G N 1.830 110.613 108.800 -0.028 0.000 2.692 301 G HA2 0.143 4.103 3.960 -0.000 0.000 0.686 301 G HA3 0.143 4.103 3.960 -0.000 0.000 0.686 301 G C 0.774 175.629 174.900 -0.075 0.000 1.243 301 G CA -0.078 44.995 45.100 -0.045 0.000 0.782 301 G HN 1.591 nan 8.290 nan 0.000 0.625 302 G N -0.553 108.182 108.800 -0.107 0.000 2.469 302 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.219 302 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.219 302 G C 1.814 176.633 174.900 -0.135 0.000 1.150 302 G CA 2.370 47.385 45.100 -0.142 0.000 0.763 302 G HN 1.401 nan 8.290 nan 0.000 0.561 303 T N 0.734 115.250 114.554 -0.064 0.000 3.007 303 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 303 T C 2.428 177.185 174.700 0.095 0.000 1.107 303 T CA 1.644 63.751 62.100 0.011 0.000 1.118 303 T CB -0.298 68.619 68.868 0.081 0.000 0.889 303 T HN 0.574 nan 8.240 nan 0.000 0.506 304 T N -0.560 114.017 114.554 0.039 0.000 3.219 304 T HA 0.205 4.555 4.350 -0.000 0.000 0.249 304 T C 1.522 176.256 174.700 0.056 0.000 1.099 304 T CA -0.072 62.078 62.100 0.084 0.000 0.988 304 T CB -0.295 68.603 68.868 0.050 0.000 0.999 304 T HN 0.116 nan 8.240 nan 0.000 0.550 305 M N 0.397 119.966 119.600 -0.052 0.000 2.556 305 M HA 0.241 4.721 4.480 -0.000 0.000 0.245 305 M C -0.340 175.918 176.300 -0.070 0.000 1.128 305 M CA -0.025 55.216 55.300 -0.098 0.000 1.069 305 M CB -0.686 31.800 32.600 -0.190 0.000 1.469 305 M HN 0.337 nan 8.290 nan 0.000 0.494 306 Y N 1.806 122.136 120.300 0.049 0.000 2.620 306 Y HA 0.046 4.596 4.550 -0.000 0.000 0.330 306 Y C -1.761 174.204 175.900 0.108 0.000 1.186 306 Y CA -1.595 56.556 58.100 0.084 0.000 1.467 306 Y CB -0.596 37.926 38.460 0.104 0.000 1.262 306 Y HN 0.081 nan 8.280 nan 0.000 0.550 307 P HA 0.068 nan 4.420 nan 0.000 0.268 307 P C 0.733 178.175 177.300 0.237 0.000 1.205 307 P CA 1.384 64.601 63.100 0.196 0.000 0.771 307 P CB 0.728 32.521 31.700 0.155 0.000 0.858 308 G N 2.612 111.511 108.800 0.165 0.000 2.199 308 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 308 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 308 G C 0.937 175.929 174.900 0.153 0.000 0.982 308 G CA 0.229 45.420 45.100 0.151 0.000 0.632 308 G HN 0.559 nan 8.290 nan 0.000 0.529 309 I N 0.885 121.577 120.570 0.204 0.000 2.315 309 I HA 0.081 4.251 4.170 -0.000 0.000 0.248 309 I C 2.891 179.130 176.117 0.203 0.000 1.117 309 I CA 2.081 63.531 61.300 0.250 0.000 1.404 309 I CB -0.214 37.956 38.000 0.282 0.000 1.071 309 I HN 0.369 nan 8.210 nan 0.000 0.419 310 A N 0.386 123.294 122.820 0.145 0.000 1.877 310 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 310 A C 1.865 179.505 177.584 0.094 0.000 1.186 310 A CA 2.134 54.241 52.037 0.116 0.000 0.620 310 A CB -0.707 18.346 19.000 0.089 0.000 0.822 310 A HN 0.436 nan 8.150 nan 0.000 0.443 311 D N -0.987 119.455 120.400 0.070 0.000 2.178 311 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 311 D C 2.069 178.375 176.300 0.010 0.000 0.974 311 D CA 1.311 55.334 54.000 0.037 0.000 0.841 311 D CB -0.246 40.568 40.800 0.024 0.000 0.953 311 D HN 0.377 nan 8.370 nan 0.000 0.478 312 R N 0.221 120.719 120.500 -0.003 0.000 2.075 312 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 312 R C 1.987 178.253 176.300 -0.057 0.000 1.126 312 R CA 0.954 56.977 56.100 -0.127 0.000 0.963 312 R CB -0.423 29.694 30.300 -0.306 0.000 0.858 312 R HN 0.022 nan 8.270 nan 0.000 0.435 313 M N 0.353 120.027 119.600 0.124 0.000 2.108 313 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 313 M C 2.110 178.493 176.300 0.139 0.000 1.066 313 M CA 1.761 57.193 55.300 0.219 0.000 1.107 313 M CB -0.883 31.858 32.600 0.236 0.000 1.356 313 M HN 0.218 nan 8.290 nan 0.000 0.406 314 Q N 0.692 120.548 119.800 0.094 0.000 2.135 314 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 314 Q C 1.940 177.966 176.000 0.044 0.000 0.981 314 Q CA 1.960 57.807 55.803 0.073 0.000 0.856 314 Q CB -0.260 28.510 28.738 0.054 0.000 0.902 314 Q HN 0.471 nan 8.270 nan 0.000 0.425 315 K N -0.558 119.848 120.400 0.010 0.000 2.031 315 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 315 K C 1.712 178.302 176.600 -0.017 0.000 1.049 315 K CA 1.311 57.586 56.287 -0.021 0.000 0.939 315 K CB 0.017 32.480 32.500 -0.062 0.000 0.717 315 K HN 0.132 nan 8.250 nan 0.000 0.438 316 E N 1.083 121.273 120.200 -0.016 0.000 2.051 316 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 316 E C 2.109 178.775 176.600 0.109 0.000 0.991 316 E CA 0.819 57.231 56.400 0.020 0.000 0.799 316 E CB -0.157 29.535 29.700 -0.013 0.000 0.748 316 E HN 0.349 nan 8.360 nan 0.000 0.449 317 I N 1.353 122.011 120.570 0.147 0.000 2.226 317 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 317 I C 2.224 178.387 176.117 0.076 0.000 1.100 317 I CA 1.190 62.590 61.300 0.167 0.000 1.374 317 I CB -1.515 36.622 38.000 0.228 0.000 1.057 317 I HN 0.075 nan 8.210 nan 0.000 0.413 318 T N 1.512 116.089 114.554 0.038 0.000 2.684 318 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 318 T C 1.939 176.613 174.700 -0.044 0.000 1.036 318 T CA 1.735 63.825 62.100 -0.017 0.000 1.148 318 T CB -0.323 68.537 68.868 -0.013 0.000 0.863 318 T HN 0.472 nan 8.240 nan 0.000 0.436 319 A N 0.263 123.063 122.820 -0.034 0.000 2.178 319 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 319 A C 2.096 179.625 177.584 -0.092 0.000 1.157 319 A CA 0.995 53.001 52.037 -0.050 0.000 0.689 319 A CB -0.556 18.423 19.000 -0.035 0.000 0.787 319 A HN 0.511 nan 8.150 nan 0.000 0.465 320 L N -1.730 119.414 121.223 -0.132 0.000 2.425 320 L HA 0.271 4.611 4.340 -0.000 0.000 0.215 320 L C 1.527 178.226 176.870 -0.286 0.000 1.065 320 L CA 0.256 54.903 54.840 -0.322 0.000 0.842 320 L CB -0.173 41.569 42.059 -0.528 0.000 1.033 320 L HN 0.334 nan 8.230 nan 0.000 0.474 321 A N 0.257 122.997 122.820 -0.133 0.000 2.272 321 A HA 0.480 4.800 4.320 -0.000 0.000 0.275 321 A C -2.268 175.237 177.584 -0.133 0.000 1.096 321 A CA -1.060 50.896 52.037 -0.135 0.000 0.822 321 A CB -0.479 18.255 19.000 -0.444 0.000 1.088 321 A HN -0.077 nan 8.150 nan 0.000 0.495 322 P HA 0.081 nan 4.420 nan 0.000 0.268 322 P C 1.003 178.245 177.300 -0.096 0.000 1.205 322 P CA 0.525 63.576 63.100 -0.080 0.000 0.771 322 P CB 0.820 32.486 31.700 -0.057 0.000 0.858 323 S N 1.561 117.225 115.700 -0.060 0.000 2.381 323 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 323 S C 1.349 175.917 174.600 -0.053 0.000 1.052 323 S CA 2.144 60.313 58.200 -0.052 0.000 1.068 323 S CB -1.896 61.284 63.200 -0.033 0.000 0.918 323 S HN 0.615 nan 8.310 nan 0.000 0.448 324 T N -1.418 113.108 114.554 -0.047 0.000 3.406 324 T HA 0.549 4.899 4.350 -0.000 0.000 0.244 324 T C -0.162 174.506 174.700 -0.053 0.000 0.949 324 T CA -0.449 61.628 62.100 -0.038 0.000 0.926 324 T CB -0.516 68.339 68.868 -0.021 0.000 1.089 324 T HN 0.299 nan 8.240 nan 0.000 0.604 325 M N 2.504 122.045 119.600 -0.098 0.000 2.072 325 M HA 0.519 4.999 4.480 -0.000 0.000 0.331 325 M C -0.451 175.772 176.300 -0.127 0.000 1.004 325 M CA -1.330 53.879 55.300 -0.152 0.000 0.952 325 M CB 1.482 33.875 32.600 -0.345 0.000 1.511 325 M HN -0.010 nan 8.290 nan 0.000 0.422 326 K N 5.054 125.426 120.400 -0.047 0.000 2.412 326 K HA 0.305 4.625 4.320 -0.000 0.000 0.284 326 K C -1.271 175.347 176.600 0.029 0.000 1.046 326 K CA 0.315 56.601 56.287 -0.002 0.000 0.999 326 K CB 0.072 32.591 32.500 0.030 0.000 0.941 326 K HN 0.657 nan 8.250 nan 0.000 0.474 327 I N 4.457 125.046 120.570 0.031 0.000 2.441 327 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 327 I C -0.297 175.874 176.117 0.090 0.000 0.994 327 I CA -0.547 60.806 61.300 0.087 0.000 1.144 327 I CB 1.407 39.445 38.000 0.064 0.000 1.314 327 I HN 0.679 nan 8.210 nan 0.000 0.445 328 K N 6.352 126.822 120.400 0.116 0.000 2.535 328 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 328 K C -1.885 174.773 176.600 0.096 0.000 0.942 328 K CA -0.556 55.786 56.287 0.092 0.000 0.798 328 K CB 2.161 34.709 32.500 0.081 0.000 1.267 328 K HN 0.353 nan 8.250 nan 0.000 0.434 329 I N 5.125 125.745 120.570 0.084 0.000 2.378 329 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 329 I C -0.338 175.821 176.117 0.070 0.000 0.992 329 I CA -0.974 60.376 61.300 0.085 0.000 1.154 329 I CB 1.169 39.224 38.000 0.093 0.000 1.315 329 I HN 0.540 nan 8.210 nan 0.000 0.448 330 I N 5.298 125.907 120.570 0.065 0.000 2.339 330 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 330 I C 0.468 176.617 176.117 0.052 0.000 0.994 330 I CA -0.122 61.210 61.300 0.055 0.000 1.191 330 I CB 1.715 39.745 38.000 0.050 0.000 1.343 330 I HN 0.668 nan 8.210 nan 0.000 0.458 331 A N 7.910 130.760 122.820 0.049 0.000 2.802 331 A HA 0.711 5.030 4.320 -0.000 0.000 0.344 331 A C -2.480 175.126 177.584 0.037 0.000 1.215 331 A CA -1.375 50.690 52.037 0.046 0.000 0.821 331 A CB -0.442 18.591 19.000 0.054 0.000 1.099 331 A HN 0.438 nan 8.150 nan 0.000 0.479 332 P HA 0.094 nan 4.420 nan 0.000 0.262 332 P C -1.918 175.398 177.300 0.027 0.000 1.182 332 P CA -0.625 62.495 63.100 0.034 0.000 0.761 332 P CB 0.612 32.334 31.700 0.036 0.000 0.795 333 P HA -0.183 nan 4.420 nan 0.000 0.216 333 P C 0.723 178.032 177.300 0.015 0.000 1.153 333 P CA 1.534 64.648 63.100 0.023 0.000 0.858 333 P CB -0.041 31.676 31.700 0.029 0.000 0.789 334 E N 0.129 120.347 120.200 0.031 0.000 2.405 334 E HA 0.021 4.371 4.350 -0.000 0.000 0.214 334 E C 0.867 177.475 176.600 0.012 0.000 1.101 334 E CA -0.201 56.221 56.400 0.036 0.000 1.254 334 E CB -0.841 28.924 29.700 0.108 0.000 1.240 334 E HN 0.369 nan 8.360 nan 0.000 0.439 335 R N 0.796 121.287 120.500 -0.015 0.000 2.377 335 R HA -0.024 4.316 4.340 -0.000 0.000 0.207 335 R C 1.775 178.023 176.300 -0.086 0.000 1.075 335 R CA 0.832 56.919 56.100 -0.021 0.000 1.035 335 R CB -0.360 29.933 30.300 -0.011 0.000 0.857 335 R HN 0.053 nan 8.270 nan 0.000 0.475 336 K N 0.478 120.750 120.400 -0.212 0.000 2.228 336 K HA -0.102 4.217 4.320 -0.000 0.000 0.202 336 K C 0.107 176.411 176.600 -0.494 0.000 1.051 336 K CA 0.900 56.930 56.287 -0.429 0.000 0.960 336 K CB 0.240 32.327 32.500 -0.688 0.000 0.743 336 K HN 0.287 nan 8.250 nan 0.000 0.458 337 Y N -0.254 120.070 120.300 0.039 0.000 2.707 337 Y HA 0.143 4.693 4.550 -0.000 0.000 0.249 337 Y C 1.726 177.712 175.900 0.143 0.000 1.166 337 Y CA -0.239 57.912 58.100 0.086 0.000 1.184 337 Y CB 0.411 38.901 38.460 0.051 0.000 1.240 337 Y HN 0.095 nan 8.280 nan 0.000 0.547 338 S N -1.309 114.498 115.700 0.179 0.000 2.399 338 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 338 S C 1.838 176.511 174.600 0.122 0.000 1.022 338 S CA 1.488 59.772 58.200 0.139 0.000 0.983 338 S CB -0.840 62.401 63.200 0.068 0.000 0.803 338 S HN 0.176 nan 8.310 nan 0.000 0.480 339 V N 0.190 120.174 119.914 0.117 0.000 2.358 339 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 339 V C 2.146 178.290 176.094 0.083 0.000 1.047 339 V CA 1.883 64.223 62.300 0.066 0.000 1.035 339 V CB -1.004 30.855 31.823 0.060 0.000 0.658 339 V HN 0.761 nan 8.190 nan 0.000 0.452 340 W N 0.583 121.911 121.300 0.047 0.000 2.358 340 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 340 W C 2.152 178.683 176.519 0.020 0.000 1.208 340 W CA 1.698 59.062 57.345 0.032 0.000 1.274 340 W CB -0.173 29.313 29.460 0.043 0.000 1.138 340 W HN 0.196 nan 8.180 nan 0.000 0.515 341 I N 0.654 121.421 120.570 0.328 0.000 2.286 341 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 341 I C 2.666 178.741 176.117 -0.070 0.000 1.115 341 I CA 1.590 62.999 61.300 0.182 0.000 1.392 341 I CB -1.187 36.972 38.000 0.266 0.000 1.065 341 I HN 0.176 nan 8.210 nan 0.000 0.418 342 G N 0.375 109.142 108.800 -0.056 0.000 2.422 342 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.218 342 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.218 342 G C 1.752 176.534 174.900 -0.196 0.000 1.146 342 G CA 0.775 45.832 45.100 -0.072 0.000 0.769 342 G HN 0.491 nan 8.290 nan 0.000 0.547 343 G N 0.400 109.009 108.800 -0.318 0.000 2.418 343 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 343 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 343 G C 2.069 176.667 174.900 -0.504 0.000 1.158 343 G CA 1.547 46.388 45.100 -0.432 0.000 0.771 343 G HN 0.479 nan 8.290 nan 0.000 0.545 344 S N 0.273 115.576 115.700 -0.662 0.000 2.359 344 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 344 S C 2.423 176.859 174.600 -0.273 0.000 1.035 344 S CA 1.353 59.227 58.200 -0.543 0.000 1.018 344 S CB -0.305 62.525 63.200 -0.616 0.000 0.876 344 S HN 0.373 nan 8.310 nan 0.000 0.448 345 I N 0.891 121.327 120.570 -0.225 0.000 2.179 345 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 345 I C 2.375 178.351 176.117 -0.234 0.000 1.088 345 I CA 0.980 62.181 61.300 -0.165 0.000 1.357 345 I CB -0.408 37.521 38.000 -0.118 0.000 1.051 345 I HN 0.327 nan 8.210 nan 0.000 0.409 346 L N 1.385 122.401 121.223 -0.344 0.000 2.017 346 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 346 L C 2.569 179.022 176.870 -0.696 0.000 1.073 346 L CA 2.176 56.672 54.840 -0.574 0.000 0.745 346 L CB -0.868 40.747 42.059 -0.739 0.000 0.894 346 L HN 0.203 nan 8.230 nan 0.000 0.432 347 A N -1.587 120.895 122.820 -0.563 0.000 2.024 347 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 347 A C 2.239 179.897 177.584 0.124 0.000 1.164 347 A CA 1.988 53.910 52.037 -0.192 0.000 0.643 347 A CB -0.743 18.278 19.000 0.035 0.000 0.806 347 A HN 0.582 nan 8.150 nan 0.000 0.451 348 S N -0.921 114.780 115.700 0.003 0.000 2.548 348 S HA 0.264 4.734 4.470 -0.000 0.000 0.215 348 S C 0.532 175.158 174.600 0.044 0.000 0.976 348 S CA -0.362 57.873 58.200 0.058 0.000 0.908 348 S CB -0.213 62.996 63.200 0.016 0.000 0.781 348 S HN 0.465 nan 8.310 nan 0.000 0.519 349 L N 1.744 122.965 121.223 -0.003 0.000 2.456 349 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 349 L C 1.745 178.652 176.870 0.062 0.000 1.189 349 L CA -0.167 54.669 54.840 -0.007 0.000 0.846 349 L CB 0.889 42.896 42.059 -0.086 0.000 1.111 349 L HN 0.172 nan 8.230 nan 0.000 0.475 350 S N 0.760 116.477 115.700 0.027 0.000 2.356 350 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 350 S C 1.752 176.368 174.600 0.026 0.000 1.032 350 S CA 1.877 60.097 58.200 0.034 0.000 1.005 350 S CB -0.087 63.122 63.200 0.014 0.000 0.867 350 S HN 0.912 nan 8.310 nan 0.000 0.449 351 T N -1.504 113.055 114.554 0.008 0.000 3.113 351 T HA 0.046 4.396 4.350 -0.000 0.000 0.263 351 T C 1.351 176.044 174.700 -0.011 0.000 1.143 351 T CA 0.632 62.730 62.100 -0.003 0.000 1.090 351 T CB -0.536 68.325 68.868 -0.012 0.000 0.922 351 T HN 0.483 nan 8.240 nan 0.000 0.521 352 F N 1.539 121.393 119.950 -0.160 0.000 2.569 352 F HA 0.147 4.674 4.527 -0.000 0.000 0.295 352 F C 2.319 177.959 175.800 -0.267 0.000 1.115 352 F CA 0.035 57.868 58.000 -0.278 0.000 1.450 352 F CB -0.044 38.723 39.000 -0.388 0.000 1.107 352 F HN -0.054 nan 8.300 nan 0.000 0.563 353 Q N 1.125 120.810 119.800 -0.193 0.000 2.152 353 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 353 Q C 2.084 178.039 176.000 -0.075 0.000 0.985 353 Q CA 2.126 57.904 55.803 -0.042 0.000 0.863 353 Q CB -0.980 27.835 28.738 0.128 0.000 0.904 353 Q HN 0.718 nan 8.270 nan 0.000 0.422 354 Q N -1.084 118.643 119.800 -0.122 0.000 2.437 354 Q HA -0.035 4.305 4.340 -0.000 0.000 0.210 354 Q C 1.534 177.463 176.000 -0.118 0.000 0.972 354 Q CA 0.700 56.464 55.803 -0.065 0.000 0.903 354 Q CB -0.070 28.647 28.738 -0.036 0.000 0.967 354 Q HN 0.213 nan 8.270 nan 0.000 0.486 355 M N -0.168 119.204 119.600 -0.379 0.000 2.334 355 M HA 0.045 4.525 4.480 -0.000 0.000 0.266 355 M C 0.095 176.293 176.300 -0.170 0.000 1.082 355 M CA 0.243 55.312 55.300 -0.383 0.000 1.141 355 M CB -0.884 31.227 32.600 -0.816 0.000 1.380 355 M HN 0.196 nan 8.290 nan 0.000 0.440 356 W N 1.649 122.726 121.300 -0.371 0.000 2.377 356 W HA 0.006 4.666 4.660 -0.000 0.000 0.341 356 W C 0.226 176.803 176.519 0.096 0.000 1.240 356 W CA -0.284 57.030 57.345 -0.052 0.000 1.311 356 W CB -0.101 29.316 29.460 -0.072 0.000 1.175 356 W HN 0.033 nan 8.180 nan 0.000 0.571 357 I N 4.320 125.187 120.570 0.496 0.000 2.301 357 I HA 0.051 4.221 4.170 -0.000 0.000 0.292 357 I C 0.721 177.093 176.117 0.425 0.000 1.046 357 I CA -0.406 61.120 61.300 0.377 0.000 1.282 357 I CB 0.127 38.363 38.000 0.394 0.000 1.409 357 I HN 0.352 nan 8.210 nan 0.000 0.484 358 S N 4.122 119.966 115.700 0.240 0.000 2.603 358 S HA 0.081 4.550 4.470 -0.000 0.000 0.268 358 S C 1.248 175.856 174.600 0.014 0.000 1.317 358 S CA -0.573 57.726 58.200 0.166 0.000 1.012 358 S CB 1.866 65.109 63.200 0.071 0.000 0.926 358 S HN 0.554 nan 8.310 nan 0.000 0.539 359 K N 0.956 121.374 120.400 0.030 0.000 2.103 359 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 359 K C 2.188 178.658 176.600 -0.216 0.000 1.048 359 K CA 2.082 58.224 56.287 -0.241 0.000 0.930 359 K CB -1.332 31.188 32.500 0.033 0.000 0.716 359 K HN 0.844 nan 8.250 nan 0.000 0.444 360 Q N -0.140 119.605 119.800 -0.092 0.000 2.084 360 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 360 Q C 2.185 178.132 176.000 -0.088 0.000 0.978 360 Q CA 2.204 57.964 55.803 -0.071 0.000 0.844 360 Q CB -0.152 28.564 28.738 -0.036 0.000 0.898 360 Q HN 0.734 nan 8.270 nan 0.000 0.426 361 E N -0.680 119.475 120.200 -0.075 0.000 2.110 361 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 361 E C 1.694 178.227 176.600 -0.112 0.000 0.988 361 E CA 1.189 57.553 56.400 -0.061 0.000 0.804 361 E CB -0.165 29.535 29.700 -0.001 0.000 0.745 361 E HN 0.434 nan 8.360 nan 0.000 0.458 362 Y N 1.893 121.977 120.300 -0.360 0.000 2.200 362 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 362 Y C 1.641 177.364 175.900 -0.295 0.000 1.137 362 Y CA 1.614 59.452 58.100 -0.437 0.000 1.163 362 Y CB 0.039 37.871 38.460 -1.046 0.000 0.988 362 Y HN -0.054 nan 8.280 nan 0.000 0.518 363 D N 0.116 120.377 120.400 -0.231 0.000 2.178 363 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 363 D C 1.818 177.992 176.300 -0.209 0.000 0.980 363 D CA 1.744 55.621 54.000 -0.204 0.000 0.842 363 D CB -0.092 40.652 40.800 -0.093 0.000 0.948 363 D HN 0.622 nan 8.370 nan 0.000 0.472 364 E N -0.307 119.790 120.200 -0.172 0.000 2.140 364 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 364 E C 1.684 178.197 176.600 -0.146 0.000 0.973 364 E CA 0.445 56.766 56.400 -0.131 0.000 0.829 364 E CB 0.233 29.881 29.700 -0.086 0.000 0.781 364 E HN 0.001 nan 8.360 nan 0.000 0.466 365 S N -0.332 115.264 115.700 -0.173 0.000 2.502 365 S HA 0.257 4.727 4.470 -0.000 0.000 0.215 365 S C 0.646 175.119 174.600 -0.212 0.000 1.009 365 S CA 0.363 58.473 58.200 -0.151 0.000 0.908 365 S CB 0.925 64.069 63.200 -0.094 0.000 0.801 365 S HN 0.456 nan 8.310 nan 0.000 0.505 366 G N 1.819 110.382 108.800 -0.396 0.000 2.796 366 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.571 366 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.571 366 G C -2.426 172.247 174.900 -0.378 0.000 1.370 366 G CA -0.601 44.203 45.100 -0.494 0.000 0.856 366 G HN 0.094 nan 8.290 nan 0.000 0.538 367 P HA -0.139 nan 4.420 nan 0.000 0.217 367 P C 2.104 179.395 177.300 -0.015 0.000 1.151 367 P CA 2.334 65.471 63.100 0.062 0.000 0.849 367 P CB 0.000 31.741 31.700 0.067 0.000 0.787 368 S N -1.298 114.385 115.700 -0.029 0.000 2.493 368 S HA -0.167 4.303 4.470 -0.000 0.000 0.243 368 S C 1.747 176.337 174.600 -0.016 0.000 0.991 368 S CA 0.441 58.655 58.200 0.023 0.000 0.957 368 S CB -1.151 62.091 63.200 0.070 0.000 0.756 368 S HN -0.048 nan 8.310 nan 0.000 0.521 369 I N 1.205 121.755 120.570 -0.032 0.000 2.335 369 I HA -0.067 4.103 4.170 -0.000 0.000 0.251 369 I C 2.177 178.270 176.117 -0.041 0.000 1.129 369 I CA 1.035 62.330 61.300 -0.010 0.000 1.402 369 I CB -0.575 37.439 38.000 0.022 0.000 1.069 369 I HN 0.267 nan 8.210 nan 0.000 0.424 370 V N 0.845 120.679 119.914 -0.132 0.000 2.392 370 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 370 V C 2.508 178.416 176.094 -0.311 0.000 1.059 370 V CA 2.253 64.397 62.300 -0.260 0.000 1.051 370 V CB -0.871 30.734 31.823 -0.363 0.000 0.658 370 V HN 0.545 nan 8.190 nan 0.000 0.455 371 H N -0.327 118.684 119.070 -0.097 0.000 2.428 371 H HA -0.027 4.529 4.556 -0.000 0.000 0.296 371 H C 2.440 177.759 175.328 -0.014 0.000 1.062 371 H CA 1.664 57.659 56.048 -0.088 0.000 1.350 371 H CB -0.141 29.587 29.762 -0.055 0.000 1.403 371 H HN 0.381 nan 8.280 nan 0.000 0.533 372 R N 1.440 121.999 120.500 0.099 0.000 2.075 372 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 372 R C 1.633 177.988 176.300 0.092 0.000 1.114 372 R CA 0.827 56.982 56.100 0.092 0.000 0.972 372 R CB 0.256 30.597 30.300 0.068 0.000 0.869 372 R HN 0.244 nan 8.270 nan 0.000 0.437 373 K N -0.977 119.458 120.400 0.059 0.000 2.314 373 K HA 0.055 4.375 4.320 -0.000 0.000 0.198 373 K C 1.761 178.408 176.600 0.077 0.000 1.045 373 K CA 0.541 56.883 56.287 0.092 0.000 0.988 373 K CB 0.438 32.993 32.500 0.092 0.000 0.783 373 K HN 0.222 nan 8.250 nan 0.000 0.484 374 C N -0.445 118.826 119.300 -0.048 0.000 3.215 374 C HA 0.390 4.850 4.460 -0.000 0.000 0.208 374 C C 0.371 175.544 174.990 0.305 0.000 2.291 374 C CA -0.345 58.645 59.018 -0.047 0.000 1.285 374 C CB -0.189 27.309 27.740 -0.404 0.000 1.320 374 C HN 0.411 nan 8.230 nan 0.000 0.759 375 F N 0.000 119.963 119.950 0.022 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.059 58.000 0.099 0.000 1.383 375 F CB 0.000 39.042 39.000 0.070 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574