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 2b43_1_A DATA FIRST_RESID 6 DATA SEQUENCE GTYCGAPILG PGSAPKLSTK TKFWRSSTTP LPPGTYEPAY LGGKDPRVKG DATA SEQUENCE GPSLQQVMRD QLKPFTEPRG KPPKPSVLEA AKKTIINVLE QTIDPPEKWS DATA SEQUENCE FTQACASLDK TTSSGHPHHM RKNDCWNGES FTGKLADQAS KANLMFEGGK DATA SEQUENCE NMTPVYTGAL KDELVKTDKI YGKIKKRLLW GSDLATMIRC ARAFGGLMDE DATA SEQUENCE LKAHCVTLPI RVGMNMNEDG PIIFERHSRY KYHYDADYSR WDSTQQRAVL DATA SEQUENCE AAALEIMVKF SSEPHLAQVV AEDLLSPSVV DVGDFKISIN EGLPSGVPCT DATA SEQUENCE SQWNSIAHWL LTLCALSEVT NLSPDIIQAN SLFSFYGDDE IVSTDIKLDP DATA SEQUENCE EKLTAKLKEY GLKPTRPDKT EGPLVISEDL NGLTFLRRTV TRDPAGWFGK DATA SEQUENCE LEQSSILRQM YWTRGPNHED PSETMIPHSQ RPIQLMSLLG EAALHGPAFY DATA SEQUENCE SKISKLVIAE LKEGGMDFYV PRQEPMFRWM RFSDLSTWEG DRNLAPSFVN DATA SEQUENCE E 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 4.229 3.960 0.448 0.000 0.244 6 G C 0.000 174.834 174.900 -0.109 0.000 0.946 6 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 7 T N 0.525 115.008 114.554 -0.118 0.000 2.889 7 T HA 0.560 5.179 4.350 0.448 0.000 0.315 7 T C -2.017 172.660 174.700 -0.038 0.000 1.291 7 T CA -0.481 61.575 62.100 -0.073 0.000 1.028 7 T CB 1.984 70.824 68.868 -0.046 0.000 1.235 7 T HN 0.615 nan 8.240 nan 0.000 0.491 8 Y N 1.993 122.201 120.300 -0.153 0.000 2.322 8 Y HA 0.357 5.175 4.550 0.447 0.000 0.324 8 Y C 0.643 176.513 175.900 -0.050 0.000 1.027 8 Y CA -1.227 56.804 58.100 -0.114 0.000 1.179 8 Y CB 0.324 38.707 38.460 -0.127 0.000 1.136 8 Y HN 1.095 nan 8.280 nan 0.000 0.449 9 C N 3.226 122.322 119.300 -0.341 0.000 2.861 9 C HA 0.047 4.776 4.460 0.448 0.000 0.218 9 C C 1.560 176.514 174.990 -0.060 0.000 1.428 9 C CA 0.757 59.659 59.018 -0.194 0.000 2.251 9 C CB -2.486 25.122 27.740 -0.221 0.000 1.469 9 C HN 1.941 nan 8.230 nan 0.000 0.408 10 G N -0.942 107.835 108.800 -0.038 0.000 2.234 10 G HA2 0.244 4.473 3.960 0.448 0.000 0.235 10 G HA3 0.244 4.473 3.960 0.448 0.000 0.235 10 G C 0.227 175.136 174.900 0.015 0.000 0.997 10 G CA 0.448 45.544 45.100 -0.006 0.000 0.623 10 G HN 2.500 nan 8.290 nan 0.000 0.514 11 A N 1.108 123.947 122.820 0.031 0.000 2.306 11 A HA 0.796 5.385 4.320 0.448 0.000 0.314 11 A C -2.256 175.337 177.584 0.015 0.000 1.164 11 A CA -1.369 50.691 52.037 0.038 0.000 0.822 11 A CB 0.892 19.927 19.000 0.057 0.000 1.130 11 A HN 0.108 nan 8.150 nan 0.000 0.496 12 P HA 0.123 nan 4.420 nan 0.000 0.265 12 P C -0.621 176.654 177.300 -0.042 0.000 1.193 12 P CA 0.436 63.524 63.100 -0.020 0.000 0.765 12 P CB 0.251 31.946 31.700 -0.009 0.000 0.823 13 I N 3.903 124.416 120.570 -0.095 0.000 2.416 13 I HA 0.053 4.492 4.170 0.448 0.000 0.288 13 I C 1.417 177.490 176.117 -0.074 0.000 1.051 13 I CA 0.047 61.257 61.300 -0.150 0.000 1.375 13 I CB 0.534 38.320 38.000 -0.357 0.000 1.407 13 I HN 0.308 nan 8.210 nan 0.000 0.516 14 L N 6.074 127.277 121.223 -0.033 0.000 2.556 14 L HA 0.449 5.058 4.340 0.448 0.000 0.226 14 L C 0.938 177.815 176.870 0.012 0.000 1.089 14 L CA 0.010 54.845 54.840 -0.008 0.000 0.864 14 L CB -0.048 42.008 42.059 -0.004 0.000 1.067 14 L HN 0.840 nan 8.230 nan 0.000 0.477 15 G N -0.526 108.299 108.800 0.042 0.000 2.343 15 G HA2 0.132 4.360 3.960 0.448 0.000 0.289 15 G HA3 0.132 4.360 3.960 0.448 0.000 0.289 15 G C -3.132 171.839 174.900 0.117 0.000 1.295 15 G CA -0.808 44.333 45.100 0.067 0.000 0.869 15 G HN -0.320 nan 8.290 nan 0.000 0.522 16 P HA 0.434 nan 4.420 nan 0.000 0.271 16 P C 0.459 177.759 177.300 0.000 0.000 1.218 16 P CA 0.414 63.532 63.100 0.030 0.000 0.780 16 P CB 1.293 32.994 31.700 0.003 0.000 0.901 17 G N 0.143 108.906 108.800 -0.062 0.000 2.511 17 G HA2 0.471 4.700 3.960 0.448 0.000 0.316 17 G HA3 0.471 4.700 3.960 0.448 0.000 0.316 17 G C 0.078 174.949 174.900 -0.048 0.000 1.210 17 G CA -0.591 44.475 45.100 -0.057 0.000 0.969 17 G HN 0.531 nan 8.290 nan 0.000 0.492 18 S N -1.764 113.933 115.700 -0.006 0.000 3.053 18 S HA 0.537 5.276 4.470 0.448 0.000 0.255 18 S C 0.565 175.115 174.600 -0.083 0.000 0.976 18 S CA 0.336 58.531 58.200 -0.009 0.000 1.159 18 S CB 0.071 63.310 63.200 0.066 0.000 1.110 18 S HN 1.175 nan 8.310 nan 0.000 0.633 19 A N 2.752 125.500 122.820 -0.120 0.000 2.407 19 A HA 0.674 5.263 4.320 0.448 0.000 0.248 19 A C -2.315 175.084 177.584 -0.308 0.000 1.082 19 A CA -0.999 50.868 52.037 -0.283 0.000 0.785 19 A CB -0.592 18.335 19.000 -0.122 0.000 1.020 19 A HN 0.372 nan 8.150 nan 0.000 0.489 20 P HA 0.206 nan 4.420 nan 0.000 0.272 20 P C -0.683 176.534 177.300 -0.139 0.000 1.240 20 P CA -0.360 62.605 63.100 -0.226 0.000 0.791 20 P CB 0.329 31.910 31.700 -0.198 0.000 0.978 21 K N 1.045 121.383 120.400 -0.103 0.000 2.524 21 K HA 0.052 4.641 4.320 0.448 0.000 0.279 21 K C -0.059 176.505 176.600 -0.061 0.000 0.993 21 K CA -0.370 55.871 56.287 -0.076 0.000 1.030 21 K CB -0.241 32.221 32.500 -0.063 0.000 0.891 21 K HN 0.232 nan 8.250 nan 0.000 0.488 22 L N 2.400 123.592 121.223 -0.051 0.000 2.540 22 L HA -0.047 4.562 4.340 0.448 0.000 0.276 22 L C 0.832 177.678 176.870 -0.041 0.000 1.212 22 L CA 0.704 55.522 54.840 -0.037 0.000 0.893 22 L CB 0.503 42.547 42.059 -0.026 0.000 1.138 22 L HN 0.655 nan 8.230 nan 0.000 0.491 23 S N 1.400 117.081 115.700 -0.033 0.000 2.560 23 S HA 0.134 4.873 4.470 0.448 0.000 0.284 23 S C 1.092 175.653 174.600 -0.064 0.000 1.327 23 S CA 0.120 58.298 58.200 -0.037 0.000 1.055 23 S CB 0.389 63.579 63.200 -0.017 0.000 0.868 23 S HN 0.789 nan 8.310 nan 0.000 0.506 24 T N 1.685 116.194 114.554 -0.075 0.000 3.054 24 T HA 0.324 4.942 4.350 0.448 0.000 0.255 24 T C 0.198 174.824 174.700 -0.123 0.000 1.035 24 T CA -0.317 61.714 62.100 -0.115 0.000 0.941 24 T CB 0.030 68.834 68.868 -0.108 0.000 1.026 24 T HN 0.444 nan 8.240 nan 0.000 0.533 25 K N 0.959 121.307 120.400 -0.086 0.000 2.258 25 K HA 0.705 5.294 4.320 0.448 0.000 0.236 25 K C -0.698 175.866 176.600 -0.059 0.000 1.008 25 K CA -0.619 55.616 56.287 -0.086 0.000 0.869 25 K CB 1.831 34.314 32.500 -0.028 0.000 1.171 25 K HN 0.060 nan 8.250 nan 0.000 0.447 26 T N -0.373 114.148 114.554 -0.055 0.000 2.906 26 T HA 0.235 4.854 4.350 0.448 0.000 0.295 26 T C 0.406 175.181 174.700 0.126 0.000 1.075 26 T CA -0.727 61.399 62.100 0.043 0.000 1.005 26 T CB 1.097 69.996 68.868 0.053 0.000 1.136 26 T HN 0.649 nan 8.240 nan 0.000 0.498 27 K N 1.606 122.047 120.400 0.068 0.000 2.426 27 K HA 0.168 4.757 4.320 0.448 0.000 0.193 27 K C -0.365 176.288 176.600 0.088 0.000 1.028 27 K CA 0.189 56.491 56.287 0.025 0.000 1.047 27 K CB -0.028 32.353 32.500 -0.199 0.000 0.821 27 K HN 0.360 nan 8.250 nan 0.000 0.513 28 F N 1.395 121.496 119.950 0.253 0.000 2.411 28 F HA 0.318 5.107 4.527 0.437 0.000 0.350 28 F C -0.293 175.810 175.800 0.504 0.000 1.114 28 F CA -0.848 57.361 58.000 0.348 0.000 1.135 28 F CB 0.519 39.561 39.000 0.071 0.000 1.120 28 F HN -0.060 nan 8.300 nan 0.000 0.495 29 W N 2.748 124.417 121.300 0.614 0.000 2.761 29 W HA 0.579 5.492 4.660 0.422 0.000 0.340 29 W C -0.273 176.532 176.519 0.477 0.000 1.072 29 W CA -1.099 56.535 57.345 0.482 0.000 1.215 29 W CB 0.799 30.340 29.460 0.135 0.000 1.420 29 W HN 0.120 nan 8.180 nan 0.000 0.519 30 R N 1.131 121.891 120.500 0.434 0.000 2.489 30 R HA 0.055 4.664 4.340 0.448 0.000 0.287 30 R C 1.246 177.623 176.300 0.128 0.000 1.053 30 R CA 0.315 56.419 56.100 0.007 0.000 1.036 30 R CB 0.737 30.957 30.300 -0.133 0.000 0.966 30 R HN 0.725 nan 8.270 nan 0.000 0.432 31 S N 0.116 115.844 115.700 0.046 0.000 2.461 31 S HA -0.030 4.709 4.470 0.448 0.000 0.228 31 S C 0.844 175.445 174.600 0.002 0.000 1.005 31 S CA 0.437 58.664 58.200 0.046 0.000 0.942 31 S CB 0.081 63.288 63.200 0.012 0.000 0.776 31 S HN 0.686 nan 8.310 nan 0.000 0.514 32 S N 0.123 115.820 115.700 -0.005 0.000 2.757 32 S HA 0.447 5.186 4.470 0.448 0.000 0.285 32 S C 0.583 175.182 174.600 -0.001 0.000 1.196 32 S CA -0.060 58.136 58.200 -0.006 0.000 0.856 32 S CB 0.674 63.859 63.200 -0.025 0.000 1.212 32 S HN 0.286 nan 8.310 nan 0.000 0.516 33 T N -1.100 113.454 114.554 0.001 0.000 3.067 33 T HA 0.171 4.790 4.350 0.448 0.000 0.261 33 T C 0.761 175.456 174.700 -0.009 0.000 1.110 33 T CA 0.872 62.972 62.100 -0.000 0.000 1.113 33 T CB -1.221 67.651 68.868 0.006 0.000 0.917 33 T HN 0.862 nan 8.240 nan 0.000 0.499 34 T N 4.070 118.626 114.554 0.003 0.000 2.903 34 T HA 0.156 4.775 4.350 0.448 0.000 0.299 34 T C -2.411 172.264 174.700 -0.041 0.000 1.041 34 T CA -0.918 61.186 62.100 0.006 0.000 1.138 34 T CB -0.348 68.564 68.868 0.073 0.000 1.040 34 T HN 0.233 nan 8.240 nan 0.000 0.524 35 P HA 0.079 nan 4.420 nan 0.000 0.261 35 P C -0.190 176.986 177.300 -0.206 0.000 1.173 35 P CA -0.520 62.519 63.100 -0.101 0.000 0.760 35 P CB 0.250 31.905 31.700 -0.075 0.000 0.783 36 L N 7.352 128.432 121.223 -0.238 0.000 2.433 36 L HA 0.256 4.865 4.340 0.448 0.000 0.275 36 L C -2.082 174.601 176.870 -0.311 0.000 1.128 36 L CA -1.767 52.847 54.840 -0.378 0.000 0.875 36 L CB -0.451 41.474 42.059 -0.224 0.000 1.171 36 L HN 0.287 nan 8.230 nan 0.000 0.463 37 P HA 0.065 nan 4.420 nan 0.000 0.262 37 P C -2.474 174.757 177.300 -0.114 0.000 1.182 37 P CA -0.732 62.231 63.100 -0.228 0.000 0.761 37 P CB -0.323 31.244 31.700 -0.223 0.000 0.795 38 P HA -0.053 nan 4.420 nan 0.000 0.260 38 P C 0.965 178.271 177.300 0.011 0.000 1.172 38 P CA 1.191 64.275 63.100 -0.027 0.000 0.760 38 P CB 0.105 31.789 31.700 -0.027 0.000 0.773 39 G N 1.979 110.808 108.800 0.048 0.000 2.175 39 G HA2 -0.205 4.024 3.960 0.448 0.000 0.244 39 G HA3 -0.205 4.024 3.960 0.448 0.000 0.244 39 G C 0.266 175.270 174.900 0.174 0.000 0.982 39 G CA 0.003 45.164 45.100 0.102 0.000 0.641 39 G HN 0.613 nan 8.290 nan 0.000 0.527 40 T N 1.822 116.467 114.554 0.151 0.000 2.916 40 T HA 0.389 5.008 4.350 0.448 0.000 0.303 40 T C 0.426 175.369 174.700 0.406 0.000 1.025 40 T CA -0.067 62.172 62.100 0.232 0.000 1.142 40 T CB 0.580 69.535 68.868 0.145 0.000 0.947 40 T HN 0.171 nan 8.240 nan 0.000 0.544 41 Y N 2.662 123.054 120.300 0.153 0.000 2.805 41 Y HA 0.074 4.878 4.550 0.424 0.000 0.337 41 Y C 1.337 177.272 175.900 0.059 0.000 1.252 41 Y CA -0.220 57.918 58.100 0.063 0.000 1.515 41 Y CB -0.015 38.431 38.460 -0.023 0.000 1.305 41 Y HN 0.611 nan 8.280 nan 0.000 0.600 42 E N 4.198 124.392 120.200 -0.010 0.000 2.320 42 E HA 0.402 5.021 4.350 0.448 0.000 0.264 42 E C -2.730 173.535 176.600 -0.558 0.000 0.923 42 E CA -2.466 53.786 56.400 -0.246 0.000 0.796 42 E CB 1.488 31.238 29.700 0.084 0.000 1.262 42 E HN 0.247 nan 8.360 nan 0.000 0.428 43 P HA -0.018 nan 4.420 nan 0.000 0.266 43 P C -0.826 176.282 177.300 -0.320 0.000 1.195 43 P CA 0.169 62.907 63.100 -0.603 0.000 0.768 43 P CB 0.418 31.834 31.700 -0.474 0.000 0.838 44 A N 3.442 126.123 122.820 -0.232 0.000 2.448 44 A HA 0.051 4.640 4.320 0.448 0.000 0.239 44 A C -0.176 177.365 177.584 -0.071 0.000 1.080 44 A CA -0.104 51.855 52.037 -0.130 0.000 0.779 44 A CB -0.626 18.330 19.000 -0.073 0.000 1.026 44 A HN 0.563 nan 8.150 nan 0.000 0.499 45 Y N 0.896 121.092 120.300 -0.173 0.000 2.969 45 Y HA 0.035 4.851 4.550 0.444 0.000 0.339 45 Y C 0.679 176.512 175.900 -0.111 0.000 1.272 45 Y CA 0.791 58.798 58.100 -0.155 0.000 1.577 45 Y CB 0.200 38.575 38.460 -0.141 0.000 1.234 45 Y HN 0.457 nan 8.280 nan 0.000 0.590 46 L N 5.744 126.585 121.223 -0.637 0.000 2.693 46 L HA 0.372 4.981 4.340 0.448 0.000 0.235 46 L C 1.081 177.575 176.870 -0.627 0.000 1.127 46 L CA 0.412 54.953 54.840 -0.498 0.000 0.914 46 L CB -0.513 41.354 42.059 -0.321 0.000 1.193 46 L HN 1.034 nan 8.230 nan 0.000 0.502 47 G N -0.530 107.530 108.800 -1.233 0.000 2.362 47 G HA2 -0.133 4.096 3.960 0.448 0.000 0.517 47 G HA3 -0.133 4.096 3.960 0.448 0.000 0.517 47 G C 0.495 175.131 174.900 -0.439 0.000 1.256 47 G CA -0.457 44.198 45.100 -0.741 0.000 1.027 47 G HN 0.018 nan 8.290 nan 0.000 0.491 48 G N -0.609 108.120 108.800 -0.118 0.000 2.498 48 G HA2 0.105 4.334 3.960 0.448 0.000 0.219 48 G HA3 0.105 4.334 3.960 0.448 0.000 0.219 48 G C 1.227 176.103 174.900 -0.040 0.000 1.119 48 G CA 1.759 46.854 45.100 -0.007 0.000 0.766 48 G HN 0.629 nan 8.290 nan 0.000 0.552 49 K N 0.637 120.979 120.400 -0.096 0.000 2.498 49 K HA 0.166 4.755 4.320 0.448 0.000 0.207 49 K C -0.108 176.429 176.600 -0.105 0.000 1.033 49 K CA -0.403 55.837 56.287 -0.079 0.000 1.138 49 K CB 0.403 32.859 32.500 -0.072 0.000 0.860 49 K HN 0.061 nan 8.250 nan 0.000 0.490 50 D N 1.369 121.682 120.400 -0.145 0.000 2.363 50 D HA 0.001 4.910 4.640 0.448 0.000 0.263 50 D C -1.483 174.784 176.300 -0.054 0.000 1.258 50 D CA -1.810 52.100 54.000 -0.150 0.000 0.907 50 D CB 1.266 41.925 40.800 -0.235 0.000 1.107 50 D HN 0.029 nan 8.370 nan 0.000 0.495 51 P HA -0.138 nan 4.420 nan 0.000 0.222 51 P C 0.729 178.050 177.300 0.035 0.000 1.142 51 P CA 0.899 63.993 63.100 -0.010 0.000 0.788 51 P CB 0.296 31.984 31.700 -0.021 0.000 0.767 52 R N -1.037 119.494 120.500 0.052 0.000 2.280 52 R HA 0.220 4.829 4.340 0.448 0.000 0.195 52 R C 0.122 176.522 176.300 0.167 0.000 0.935 52 R CA 0.202 56.385 56.100 0.138 0.000 1.033 52 R CB 0.523 30.923 30.300 0.168 0.000 0.964 52 R HN 0.033 nan 8.270 nan 0.000 0.489 53 V N 1.668 121.650 119.914 0.113 0.000 2.524 53 V HA 0.208 4.597 4.120 0.448 0.000 0.297 53 V C -0.851 175.306 176.094 0.105 0.000 1.035 53 V CA -1.091 61.288 62.300 0.131 0.000 0.867 53 V CB 1.921 33.855 31.823 0.187 0.000 1.004 53 V HN -0.094 nan 8.190 nan 0.000 0.426 54 K N 2.838 123.288 120.400 0.083 0.000 2.258 54 K HA 0.593 5.182 4.320 0.448 0.000 0.284 54 K C 0.999 177.632 176.600 0.055 0.000 1.051 54 K CA 0.648 56.970 56.287 0.059 0.000 0.923 54 K CB 0.850 33.377 32.500 0.044 0.000 1.046 54 K HN 1.071 nan 8.250 nan 0.000 0.474 55 G N 2.614 111.446 108.800 0.053 0.000 2.356 55 G HA2 -0.257 3.972 3.960 0.448 0.000 0.296 55 G HA3 -0.257 3.972 3.960 0.448 0.000 0.296 55 G C 0.595 175.528 174.900 0.055 0.000 1.022 55 G CA 0.277 45.405 45.100 0.047 0.000 0.961 55 G HN 0.815 nan 8.290 nan 0.000 0.510 56 G N 0.079 108.941 108.800 0.103 0.000 2.683 56 G HA2 0.605 4.834 3.960 0.448 0.000 0.260 56 G HA3 0.605 4.834 3.960 0.448 0.000 0.260 56 G C -0.813 174.141 174.900 0.090 0.000 1.238 56 G CA -0.245 44.903 45.100 0.080 0.000 0.934 56 G HN 0.409 nan 8.290 nan 0.000 0.534 57 P HA 0.149 nan 4.420 nan 0.000 0.271 57 P C 0.337 177.739 177.300 0.169 0.000 1.233 57 P CA -0.265 62.857 63.100 0.038 0.000 0.789 57 P CB 0.686 32.353 31.700 -0.054 0.000 0.951 58 S N 0.270 116.037 115.700 0.111 0.000 2.593 58 S HA 0.137 4.876 4.470 0.448 0.000 0.269 58 S C 1.460 176.146 174.600 0.143 0.000 1.334 58 S CA -0.605 57.661 58.200 0.111 0.000 1.015 58 S CB 0.048 63.284 63.200 0.060 0.000 0.912 58 S HN 0.356 nan 8.310 nan 0.000 0.541 59 L N 0.794 122.081 121.223 0.107 0.000 2.201 59 L HA -0.093 4.516 4.340 0.448 0.000 0.212 59 L C 2.839 179.751 176.870 0.070 0.000 1.105 59 L CA 0.891 55.788 54.840 0.094 0.000 0.775 59 L CB -0.476 41.596 42.059 0.022 0.000 0.913 59 L HN 0.698 nan 8.230 nan 0.000 0.440 60 Q N -0.308 119.528 119.800 0.060 0.000 2.119 60 Q HA -0.238 4.371 4.340 0.448 0.000 0.201 60 Q C 2.142 178.193 176.000 0.086 0.000 0.972 60 Q CA 1.318 57.166 55.803 0.075 0.000 0.847 60 Q CB -0.097 28.688 28.738 0.078 0.000 0.903 60 Q HN 0.435 nan 8.270 nan 0.000 0.433 61 Q N 0.712 120.551 119.800 0.066 0.000 2.119 61 Q HA -0.106 4.503 4.340 0.448 0.000 0.201 61 Q C 1.980 177.997 176.000 0.028 0.000 0.972 61 Q CA 1.549 57.374 55.803 0.037 0.000 0.847 61 Q CB -0.193 28.559 28.738 0.024 0.000 0.903 61 Q HN 0.303 nan 8.270 nan 0.000 0.433 62 V N -1.608 118.334 119.914 0.048 0.000 2.548 62 V HA -0.129 4.260 4.120 0.448 0.000 0.249 62 V C 2.132 178.253 176.094 0.044 0.000 1.055 62 V CA 1.878 64.201 62.300 0.038 0.000 1.065 62 V CB -0.624 31.239 31.823 0.067 0.000 0.681 62 V HN 0.461 nan 8.190 nan 0.000 0.462 63 M N -0.109 119.524 119.600 0.055 0.000 2.175 63 M HA -0.088 4.661 4.480 0.448 0.000 0.264 63 M C 2.521 178.854 176.300 0.055 0.000 1.063 63 M CA 1.701 57.033 55.300 0.052 0.000 1.119 63 M CB -0.159 32.470 32.600 0.048 0.000 1.377 63 M HN 0.269 nan 8.290 nan 0.000 0.415 64 R N 0.335 120.865 120.500 0.050 0.000 2.083 64 R HA -0.175 4.433 4.340 0.448 0.000 0.237 64 R C 1.634 177.932 176.300 -0.005 0.000 1.137 64 R CA 1.881 57.978 56.100 -0.005 0.000 0.951 64 R CB -0.611 29.642 30.300 -0.079 0.000 0.851 64 R HN 0.449 nan 8.270 nan 0.000 0.434 65 D N 0.350 120.753 120.400 0.004 0.000 2.149 65 D HA -0.170 4.739 4.640 0.448 0.000 0.198 65 D C 2.015 178.347 176.300 0.053 0.000 0.990 65 D CA 1.105 55.113 54.000 0.013 0.000 0.839 65 D CB -0.156 40.644 40.800 0.000 0.000 0.948 65 D HN 0.211 nan 8.370 nan 0.000 0.460 66 Q N -0.141 119.706 119.800 0.078 0.000 2.172 66 Q HA 0.027 4.636 4.340 0.448 0.000 0.200 66 Q C 2.550 178.691 176.000 0.236 0.000 0.964 66 Q CA 0.372 56.264 55.803 0.148 0.000 0.855 66 Q CB -0.042 28.779 28.738 0.138 0.000 0.918 66 Q HN 0.393 nan 8.270 nan 0.000 0.444 67 L N 0.267 121.581 121.223 0.151 0.000 2.179 67 L HA -0.106 4.503 4.340 0.448 0.000 0.208 67 L C 2.408 179.410 176.870 0.220 0.000 1.096 67 L CA 0.631 55.569 54.840 0.163 0.000 0.779 67 L CB -0.247 41.843 42.059 0.052 0.000 0.922 67 L HN 0.077 nan 8.230 nan 0.000 0.443 68 K N 0.910 121.384 120.400 0.124 0.000 2.044 68 K HA -0.167 4.422 4.320 0.448 0.000 0.210 68 K C -0.627 176.030 176.600 0.096 0.000 1.049 68 K CA 1.669 58.002 56.287 0.077 0.000 0.927 68 K CB -1.129 31.384 32.500 0.022 0.000 0.713 68 K HN 0.073 nan 8.250 nan 0.000 0.443 69 P HA -0.140 nan 4.420 nan 0.000 0.218 69 P C 0.599 177.870 177.300 -0.048 0.000 1.146 69 P CA 1.233 64.330 63.100 -0.005 0.000 0.813 69 P CB -0.042 31.627 31.700 -0.051 0.000 0.778 70 F N -0.943 119.031 119.950 0.041 0.000 2.502 70 F HA -0.064 4.731 4.527 0.446 0.000 0.298 70 F C 2.131 177.952 175.800 0.036 0.000 1.111 70 F CA 1.584 59.619 58.000 0.059 0.000 1.445 70 F CB -0.788 38.304 39.000 0.152 0.000 1.081 70 F HN 0.020 nan 8.300 nan 0.000 0.558 71 T N -3.787 110.872 114.554 0.174 0.000 3.001 71 T HA 0.164 4.783 4.350 0.448 0.000 0.251 71 T C 0.587 175.311 174.700 0.039 0.000 1.040 71 T CA -0.212 61.948 62.100 0.100 0.000 0.985 71 T CB -0.179 68.739 68.868 0.083 0.000 1.011 71 T HN 0.038 nan 8.240 nan 0.000 0.509 72 E N 2.572 122.783 120.200 0.018 0.000 2.425 72 E HA 0.273 4.892 4.350 0.448 0.000 0.258 72 E C -2.409 174.176 176.600 -0.024 0.000 1.151 72 E CA -1.687 54.707 56.400 -0.011 0.000 0.958 72 E CB 0.253 29.937 29.700 -0.026 0.000 0.968 72 E HN 0.273 nan 8.360 nan 0.000 0.451 73 P HA 0.028 nan 4.420 nan 0.000 0.266 73 P C -0.697 176.573 177.300 -0.050 0.000 1.195 73 P CA 0.049 63.130 63.100 -0.031 0.000 0.768 73 P CB 0.572 32.256 31.700 -0.028 0.000 0.838 74 R N 1.287 121.756 120.500 -0.052 0.000 2.679 74 R HA 0.463 5.072 4.340 0.448 0.000 0.269 74 R C 1.237 177.501 176.300 -0.061 0.000 1.076 74 R CA 0.499 56.556 56.100 -0.072 0.000 1.160 74 R CB -0.304 29.954 30.300 -0.069 0.000 1.054 74 R HN 0.651 nan 8.270 nan 0.000 0.507 75 G N 1.268 110.027 108.800 -0.070 0.000 2.570 75 G HA2 0.115 4.344 3.960 0.448 0.000 0.276 75 G HA3 0.115 4.344 3.960 0.448 0.000 0.276 75 G C -0.723 174.167 174.900 -0.016 0.000 1.346 75 G CA -0.421 44.659 45.100 -0.034 0.000 1.034 75 G HN 0.310 nan 8.290 nan 0.000 0.512 76 K N 1.073 121.491 120.400 0.031 0.000 2.144 76 K HA 0.325 4.914 4.320 0.448 0.000 0.270 76 K C -2.194 174.418 176.600 0.021 0.000 1.005 76 K CA -1.567 54.739 56.287 0.033 0.000 0.932 76 K CB 1.776 34.311 32.500 0.058 0.000 1.021 76 K HN 0.255 nan 8.250 nan 0.000 0.462 77 P HA 0.252 nan 4.420 nan 0.000 0.276 77 P C -2.540 174.651 177.300 -0.182 0.000 1.252 77 P CA -1.539 61.465 63.100 -0.160 0.000 0.802 77 P CB -0.365 31.259 31.700 -0.126 0.000 1.035 78 P HA 0.129 nan 4.420 nan 0.000 0.271 78 P C -0.032 177.227 177.300 -0.069 0.000 1.233 78 P CA -0.203 62.726 63.100 -0.285 0.000 0.789 78 P CB 0.234 31.662 31.700 -0.453 0.000 0.951 79 K N 2.541 122.958 120.400 0.028 0.000 2.530 79 K HA -0.067 4.522 4.320 0.448 0.000 0.280 79 K C -1.542 175.050 176.600 -0.014 0.000 1.004 79 K CA -0.586 55.713 56.287 0.019 0.000 1.071 79 K CB -0.160 32.366 32.500 0.042 0.000 0.876 79 K HN 0.284 nan 8.250 nan 0.000 0.487 80 P HA -0.196 nan 4.420 nan 0.000 0.215 80 P C 0.993 178.281 177.300 -0.021 0.000 1.153 80 P CA 1.400 64.484 63.100 -0.027 0.000 0.853 80 P CB 0.162 31.850 31.700 -0.021 0.000 0.788 81 S N -0.960 114.735 115.700 -0.009 0.000 2.436 81 S HA -0.078 4.661 4.470 0.448 0.000 0.228 81 S C 1.982 176.582 174.600 -0.001 0.000 1.014 81 S CA 0.955 59.152 58.200 -0.005 0.000 0.950 81 S CB -1.668 61.533 63.200 0.002 0.000 0.784 81 S HN 0.129 nan 8.310 nan 0.000 0.504 82 V N 0.528 120.445 119.914 0.004 0.000 2.488 82 V HA 0.079 4.468 4.120 0.448 0.000 0.246 82 V C 2.160 178.250 176.094 -0.008 0.000 1.046 82 V CA 1.329 63.636 62.300 0.013 0.000 1.053 82 V CB -0.730 31.116 31.823 0.039 0.000 0.679 82 V HN 0.426 nan 8.190 nan 0.000 0.458 83 L N 1.076 122.279 121.223 -0.034 0.000 2.046 83 L HA -0.087 4.522 4.340 0.448 0.000 0.208 83 L C 2.473 179.311 176.870 -0.053 0.000 1.077 83 L CA 2.711 57.514 54.840 -0.063 0.000 0.747 83 L CB -0.992 41.009 42.059 -0.096 0.000 0.896 83 L HN 0.581 nan 8.230 nan 0.000 0.432 84 E N -0.155 120.022 120.200 -0.039 0.000 2.051 84 E HA -0.167 4.452 4.350 0.448 0.000 0.192 84 E C 2.121 178.703 176.600 -0.029 0.000 0.991 84 E CA 1.573 57.953 56.400 -0.033 0.000 0.799 84 E CB -0.413 29.272 29.700 -0.024 0.000 0.748 84 E HN 0.541 nan 8.360 nan 0.000 0.449 85 A N 0.702 123.512 122.820 -0.018 0.000 1.933 85 A HA -0.059 4.530 4.320 0.448 0.000 0.218 85 A C 2.425 179.997 177.584 -0.020 0.000 1.175 85 A CA 2.078 54.110 52.037 -0.010 0.000 0.628 85 A CB -0.984 18.020 19.000 0.007 0.000 0.814 85 A HN 0.387 nan 8.150 nan 0.000 0.444 86 A N -0.293 122.510 122.820 -0.028 0.000 1.930 86 A HA -0.141 4.447 4.320 0.448 0.000 0.217 86 A C 2.118 179.627 177.584 -0.124 0.000 1.175 86 A CA 1.910 53.916 52.037 -0.050 0.000 0.627 86 A CB -0.427 18.550 19.000 -0.038 0.000 0.815 86 A HN 0.562 nan 8.150 nan 0.000 0.443 87 K N 0.009 120.346 120.400 -0.106 0.000 2.057 87 K HA -0.168 4.421 4.320 0.448 0.000 0.207 87 K C 1.968 178.508 176.600 -0.100 0.000 1.049 87 K CA 1.732 57.949 56.287 -0.117 0.000 0.931 87 K CB -0.166 32.290 32.500 -0.074 0.000 0.714 87 K HN 0.446 nan 8.250 nan 0.000 0.440 88 K N -0.312 120.051 120.400 -0.061 0.000 2.097 88 K HA -0.065 4.524 4.320 0.448 0.000 0.205 88 K C 2.105 178.682 176.600 -0.039 0.000 1.050 88 K CA 1.676 57.943 56.287 -0.034 0.000 0.938 88 K CB -0.113 32.378 32.500 -0.016 0.000 0.718 88 K HN 0.179 nan 8.250 nan 0.000 0.442 89 T N 2.034 116.556 114.554 -0.052 0.000 2.665 89 T HA -0.168 4.451 4.350 0.448 0.000 0.268 89 T C 1.899 176.528 174.700 -0.119 0.000 1.035 89 T CA 1.381 63.454 62.100 -0.044 0.000 1.151 89 T CB -0.218 68.645 68.868 -0.009 0.000 0.862 89 T HN 0.155 nan 8.240 nan 0.000 0.438 90 I N 0.198 120.589 120.570 -0.299 0.000 2.252 90 I HA -0.096 4.343 4.170 0.448 0.000 0.245 90 I C 2.269 178.214 176.117 -0.286 0.000 1.102 90 I CA 1.073 62.021 61.300 -0.587 0.000 1.385 90 I CB -0.392 37.013 38.000 -0.992 0.000 1.064 90 I HN 0.223 nan 8.210 nan 0.000 0.414 91 I N 0.909 121.417 120.570 -0.103 0.000 2.127 91 I HA -0.366 4.073 4.170 0.448 0.000 0.241 91 I C 2.353 178.544 176.117 0.124 0.000 1.075 91 I CA 1.869 63.245 61.300 0.127 0.000 1.334 91 I CB -0.539 37.553 38.000 0.154 0.000 1.040 91 I HN 0.308 nan 8.210 nan 0.000 0.405 92 N N 0.551 119.284 118.700 0.055 0.000 2.043 92 N HA -0.174 4.834 4.740 0.448 0.000 0.193 92 N C 1.782 177.321 175.510 0.048 0.000 1.037 92 N CA 1.599 54.684 53.050 0.059 0.000 0.851 92 N CB -0.203 38.307 38.487 0.040 0.000 1.027 92 N HN 0.064 nan 8.380 nan 0.000 0.422 93 V N 0.484 120.423 119.914 0.041 0.000 2.278 93 V HA -0.249 4.140 4.120 0.448 0.000 0.251 93 V C 2.242 178.348 176.094 0.019 0.000 1.062 93 V CA 1.370 63.719 62.300 0.081 0.000 1.038 93 V CB -0.644 31.324 31.823 0.242 0.000 0.646 93 V HN 0.338 nan 8.190 nan 0.000 0.447 94 L N -0.403 120.770 121.223 -0.083 0.000 2.056 94 L HA -0.129 4.480 4.340 0.448 0.000 0.207 94 L C 2.423 179.174 176.870 -0.199 0.000 1.078 94 L CA 1.710 56.364 54.840 -0.309 0.000 0.749 94 L CB -1.095 40.436 42.059 -0.880 0.000 0.901 94 L HN 0.393 nan 8.230 nan 0.000 0.433 95 E N -0.897 119.331 120.200 0.047 0.000 2.085 95 E HA -0.270 4.349 4.350 0.448 0.000 0.194 95 E C 2.039 178.678 176.600 0.066 0.000 0.994 95 E CA 1.363 57.871 56.400 0.180 0.000 0.801 95 E CB -0.033 29.785 29.700 0.197 0.000 0.743 95 E HN 0.586 nan 8.360 nan 0.000 0.453 96 Q N -0.881 118.934 119.800 0.026 0.000 2.435 96 Q HA -0.017 4.592 4.340 0.448 0.000 0.207 96 Q C 1.369 177.350 176.000 -0.033 0.000 0.956 96 Q CA 0.993 56.801 55.803 0.008 0.000 0.917 96 Q CB 0.560 29.308 28.738 0.016 0.000 0.997 96 Q HN 0.178 nan 8.270 nan 0.000 0.497 97 T N 0.428 114.926 114.554 -0.093 0.000 3.151 97 T HA 0.181 4.800 4.350 0.448 0.000 0.239 97 T C 0.907 175.344 174.700 -0.438 0.000 0.979 97 T CA -0.102 61.876 62.100 -0.204 0.000 1.194 97 T CB 0.199 68.956 68.868 -0.184 0.000 0.982 97 T HN 0.263 nan 8.240 nan 0.000 0.428 98 I N 0.741 121.075 120.570 -0.394 0.000 2.677 98 I HA 0.521 4.960 4.170 0.448 0.000 0.305 98 I C -1.006 175.044 176.117 -0.111 0.000 0.988 98 I CA -0.883 60.161 61.300 -0.426 0.000 1.260 98 I CB 0.987 38.831 38.000 -0.262 0.000 1.410 98 I HN -0.045 nan 8.210 nan 0.000 0.523 99 D N 4.258 124.666 120.400 0.012 0.000 2.340 99 D HA 0.396 5.305 4.640 0.448 0.000 0.251 99 D C -2.468 173.900 176.300 0.114 0.000 1.080 99 D CA -1.236 52.817 54.000 0.089 0.000 0.971 99 D CB 1.014 41.891 40.800 0.129 0.000 1.137 99 D HN 0.411 nan 8.370 nan 0.000 0.475 100 P HA 0.128 nan 4.420 nan 0.000 0.267 100 P C -2.263 175.113 177.300 0.127 0.000 1.205 100 P CA -0.698 62.476 63.100 0.124 0.000 0.765 100 P CB -0.174 31.585 31.700 0.099 0.000 0.828 101 P HA 0.124 nan 4.420 nan 0.000 0.274 101 P C -0.276 177.105 177.300 0.135 0.000 1.237 101 P CA -0.124 63.057 63.100 0.134 0.000 0.793 101 P CB 1.018 32.791 31.700 0.122 0.000 0.977 102 E N 0.976 121.273 120.200 0.160 0.000 2.349 102 E HA 0.175 4.794 4.350 0.448 0.000 0.262 102 E C -0.027 176.701 176.600 0.213 0.000 1.088 102 E CA -0.584 55.925 56.400 0.180 0.000 0.899 102 E CB 0.844 30.666 29.700 0.204 0.000 1.044 102 E HN 0.350 nan 8.360 nan 0.000 0.420 103 K N 0.940 121.464 120.400 0.208 0.000 2.237 103 K HA 0.137 4.726 4.320 0.448 0.000 0.270 103 K C -0.744 176.087 176.600 0.385 0.000 1.015 103 K CA -0.232 56.195 56.287 0.234 0.000 0.949 103 K CB 0.520 33.132 32.500 0.186 0.000 0.976 103 K HN 0.293 nan 8.250 nan 0.000 0.472 104 W N 2.077 123.394 121.300 0.028 0.000 2.361 104 W HA 0.155 5.083 4.660 0.446 0.000 0.309 104 W C 0.691 177.226 176.519 0.027 0.000 1.122 104 W CA -0.885 56.468 57.345 0.013 0.000 1.208 104 W CB 0.871 30.317 29.460 -0.023 0.000 1.246 104 W HN 0.624 nan 8.180 nan 0.000 0.490 105 S N 2.582 118.386 115.700 0.174 0.000 2.617 105 S HA 0.067 4.806 4.470 0.448 0.000 0.259 105 S C 0.895 175.610 174.600 0.192 0.000 1.301 105 S CA -0.258 58.038 58.200 0.159 0.000 0.984 105 S CB 0.434 63.690 63.200 0.093 0.000 0.954 105 S HN 0.414 nan 8.310 nan 0.000 0.572 106 F N 1.508 121.502 119.950 0.073 0.000 2.134 106 F HA -0.015 4.782 4.527 0.449 0.000 0.299 106 F C 2.483 178.329 175.800 0.077 0.000 1.097 106 F CA 2.202 60.251 58.000 0.081 0.000 1.264 106 F CB -1.311 37.742 39.000 0.088 0.000 1.001 106 F HN 0.687 nan 8.300 nan 0.000 0.479 107 T N 0.342 114.863 114.554 -0.055 0.000 2.720 107 T HA -0.247 4.372 4.350 0.448 0.000 0.268 107 T C 1.868 176.453 174.700 -0.191 0.000 1.037 107 T CA 1.905 63.911 62.100 -0.157 0.000 1.144 107 T CB -0.295 68.544 68.868 -0.049 0.000 0.864 107 T HN 0.424 nan 8.240 nan 0.000 0.444 108 Q N 0.392 120.072 119.800 -0.199 0.000 2.079 108 Q HA 0.030 4.639 4.340 0.448 0.000 0.200 108 Q C 2.783 178.599 176.000 -0.307 0.000 0.974 108 Q CA 1.263 56.839 55.803 -0.379 0.000 0.840 108 Q CB -0.325 28.038 28.738 -0.625 0.000 0.898 108 Q HN 0.549 nan 8.270 nan 0.000 0.430 109 A N 0.575 123.368 122.820 -0.044 0.000 1.873 109 A HA -0.255 4.334 4.320 0.448 0.000 0.218 109 A C 2.364 179.938 177.584 -0.018 0.000 1.193 109 A CA 1.649 53.765 52.037 0.131 0.000 0.629 109 A CB -1.202 17.873 19.000 0.125 0.000 0.826 109 A HN 0.517 nan 8.150 nan 0.000 0.447 110 C N -1.198 117.987 119.300 -0.192 0.000 2.413 110 C HA 0.020 4.749 4.460 0.448 0.000 0.278 110 C C 3.351 178.177 174.990 -0.272 0.000 1.224 110 C CA 0.921 59.817 59.018 -0.202 0.000 1.732 110 C CB -1.481 26.078 27.740 -0.301 0.000 2.050 110 C HN 0.726 nan 8.230 nan 0.000 0.463 111 A N 1.046 123.766 122.820 -0.167 0.000 1.958 111 A HA -0.235 4.354 4.320 0.448 0.000 0.221 111 A C 2.239 179.715 177.584 -0.179 0.000 1.178 111 A CA 2.633 54.591 52.037 -0.131 0.000 0.642 111 A CB -0.885 18.055 19.000 -0.101 0.000 0.816 111 A HN 0.776 nan 8.150 nan 0.000 0.453 112 S N -1.050 114.571 115.700 -0.133 0.000 2.561 112 S HA 0.223 4.962 4.470 0.448 0.000 0.225 112 S C 0.561 175.160 174.600 -0.002 0.000 0.977 112 S CA -0.191 57.995 58.200 -0.023 0.000 0.926 112 S CB -0.546 62.748 63.200 0.157 0.000 0.769 112 S HN 0.376 nan 8.310 nan 0.000 0.533 113 L N 2.645 123.822 121.223 -0.078 0.000 2.331 113 L HA 0.308 4.917 4.340 0.448 0.000 0.278 113 L C 0.240 177.038 176.870 -0.121 0.000 1.106 113 L CA -0.583 54.227 54.840 -0.050 0.000 0.824 113 L CB 0.470 42.539 42.059 0.017 0.000 1.142 113 L HN 0.164 nan 8.230 nan 0.000 0.443 114 D N 3.871 124.244 120.400 -0.044 0.000 2.368 114 D HA -0.061 4.848 4.640 0.448 0.000 0.268 114 D C 0.764 177.016 176.300 -0.079 0.000 1.298 114 D CA 0.127 54.099 54.000 -0.047 0.000 0.938 114 D CB 0.864 41.671 40.800 0.011 0.000 1.101 114 D HN 0.292 nan 8.370 nan 0.000 0.509 115 K N 2.326 122.627 120.400 -0.165 0.000 2.504 115 K HA -0.041 4.548 4.320 0.448 0.000 0.195 115 K C 1.525 178.094 176.600 -0.051 0.000 1.036 115 K CA 0.266 56.438 56.287 -0.191 0.000 0.984 115 K CB -0.032 32.233 32.500 -0.393 0.000 0.788 115 K HN 0.330 nan 8.250 nan 0.000 0.488 116 T N 1.050 115.589 114.554 -0.024 0.000 3.054 116 T HA -0.012 4.607 4.350 0.448 0.000 0.259 116 T C 0.783 175.499 174.700 0.026 0.000 1.092 116 T CA 0.663 62.769 62.100 0.009 0.000 1.121 116 T CB 0.214 69.088 68.868 0.010 0.000 0.912 116 T HN 0.468 nan 8.240 nan 0.000 0.489 117 T N -0.779 113.793 114.554 0.030 0.000 2.923 117 T HA 0.575 5.194 4.350 0.448 0.000 0.281 117 T C 0.257 174.988 174.700 0.051 0.000 0.995 117 T CA -0.759 61.369 62.100 0.047 0.000 0.985 117 T CB 1.407 70.310 68.868 0.057 0.000 1.114 117 T HN -0.037 nan 8.240 nan 0.000 0.548 118 S N 0.178 115.916 115.700 0.064 0.000 2.562 118 S HA 0.184 4.923 4.470 0.448 0.000 0.281 118 S C 1.593 176.215 174.600 0.036 0.000 1.333 118 S CA -0.159 58.081 58.200 0.066 0.000 1.052 118 S CB 0.082 63.343 63.200 0.101 0.000 0.884 118 S HN 0.924 nan 8.310 nan 0.000 0.506 119 S N 3.997 119.699 115.700 0.003 0.000 2.515 119 S HA 0.260 4.999 4.470 0.448 0.000 0.231 119 S C 1.382 175.933 174.600 -0.081 0.000 0.987 119 S CA 0.450 58.615 58.200 -0.058 0.000 0.936 119 S CB -1.289 61.854 63.200 -0.096 0.000 0.766 119 S HN 1.740 nan 8.310 nan 0.000 0.528 120 G N 1.480 110.237 108.800 -0.071 0.000 2.552 120 G HA2 -0.325 3.904 3.960 0.448 0.000 0.265 120 G HA3 -0.325 3.904 3.960 0.448 0.000 0.265 120 G C -0.230 174.349 174.900 -0.534 0.000 1.234 120 G CA 0.222 45.235 45.100 -0.145 0.000 0.944 120 G HN 0.965 nan 8.290 nan 0.000 0.568 121 H N 3.089 121.850 119.070 -0.515 0.000 2.928 121 H HA 0.401 5.225 4.556 0.448 0.000 0.338 121 H C -0.835 174.254 175.328 -0.398 0.000 1.047 121 H CA -0.138 55.598 56.048 -0.521 0.000 1.435 121 H CB 1.392 31.015 29.762 -0.233 0.000 1.428 121 H HN 0.265 nan 8.280 nan 0.000 0.590 122 P HA 0.011 nan 4.420 nan 0.000 0.264 122 P C 0.383 177.223 177.300 -0.767 0.000 1.259 122 P CA 0.736 63.074 63.100 -1.269 0.000 0.841 122 P CB 0.574 31.534 31.700 -1.232 0.000 1.232 123 H N -1.104 117.739 119.070 -0.379 0.000 2.547 123 H HA 0.093 4.918 4.556 0.448 0.000 0.272 123 H C 0.361 175.654 175.328 -0.057 0.000 0.971 123 H CA 0.465 56.412 56.048 -0.168 0.000 1.245 123 H CB -0.604 29.080 29.762 -0.130 0.000 1.440 123 H HN 0.273 nan 8.280 nan 0.000 0.540 124 H N -0.344 118.742 119.070 0.026 0.000 2.690 124 H HA -0.141 4.683 4.556 0.448 0.000 0.309 124 H C 0.062 175.414 175.328 0.039 0.000 1.138 124 H CA 0.659 56.722 56.048 0.025 0.000 1.142 124 H CB -1.551 28.217 29.762 0.010 0.000 1.410 124 H HN 0.275 nan 8.280 nan 0.000 0.409 125 M N 0.180 119.844 119.600 0.106 0.000 2.404 125 M HA 0.268 5.017 4.480 0.448 0.000 0.338 125 M C 1.108 177.449 176.300 0.068 0.000 1.150 125 M CA -0.599 54.751 55.300 0.083 0.000 1.016 125 M CB 1.935 34.572 32.600 0.062 0.000 1.672 125 M HN 0.123 nan 8.290 nan 0.000 0.448 126 R N 1.886 122.428 120.500 0.072 0.000 2.484 126 R HA -0.008 4.601 4.340 0.448 0.000 0.293 126 R C 0.694 177.047 176.300 0.088 0.000 1.023 126 R CA 0.461 56.603 56.100 0.070 0.000 1.037 126 R CB 0.558 30.897 30.300 0.065 0.000 0.951 126 R HN 0.645 nan 8.270 nan 0.000 0.418 127 K N 2.687 123.141 120.400 0.091 0.000 2.218 127 K HA -0.240 4.349 4.320 0.448 0.000 0.205 127 K C 1.396 178.150 176.600 0.256 0.000 1.046 127 K CA 2.072 58.468 56.287 0.182 0.000 0.933 127 K CB -0.095 32.520 32.500 0.193 0.000 0.728 127 K HN 0.615 nan 8.250 nan 0.000 0.454 128 N N 0.368 119.160 118.700 0.154 0.000 2.457 128 N HA -0.091 4.918 4.740 0.448 0.000 0.180 128 N C 0.748 176.389 175.510 0.218 0.000 1.050 128 N CA 0.462 53.628 53.050 0.193 0.000 0.906 128 N CB 0.292 38.848 38.487 0.116 0.000 0.968 128 N HN 0.113 nan 8.380 nan 0.000 0.445 129 D N -0.492 120.009 120.400 0.168 0.000 2.178 129 D HA -0.058 4.851 4.640 0.448 0.000 0.201 129 D C 0.149 176.544 176.300 0.159 0.000 0.980 129 D CA 0.827 54.907 54.000 0.133 0.000 0.842 129 D CB -0.050 40.807 40.800 0.095 0.000 0.948 129 D HN 0.262 nan 8.370 nan 0.000 0.472 130 C N 1.113 120.556 119.300 0.239 0.000 2.987 130 C HA 0.282 5.011 4.460 0.448 0.000 0.262 130 C C -0.586 174.693 174.990 0.482 0.000 1.531 130 C CA -1.040 58.145 59.018 0.279 0.000 1.571 130 C CB -0.421 27.451 27.740 0.220 0.000 2.381 130 C HN 0.302 nan 8.230 nan 0.000 0.519 131 W N 3.188 124.545 121.300 0.095 0.000 2.740 131 W HA 0.215 5.145 4.660 0.450 0.000 0.316 131 W C -0.248 176.246 176.519 -0.042 0.000 1.020 131 W CA -0.429 56.903 57.345 -0.021 0.000 1.278 131 W CB 0.935 30.352 29.460 -0.072 0.000 1.224 131 W HN 0.626 nan 8.180 nan 0.000 0.393 132 N N 3.129 121.553 118.700 -0.460 0.000 2.449 132 N HA 0.183 5.192 4.740 0.448 0.000 0.191 132 N C 1.327 176.486 175.510 -0.585 0.000 1.161 132 N CA 1.142 53.950 53.050 -0.403 0.000 0.863 132 N CB 0.388 38.711 38.487 -0.274 0.000 0.980 132 N HN 0.694 nan 8.380 nan 0.000 0.458 133 G N -0.585 107.533 108.800 -1.136 0.000 2.317 133 G HA2 -0.312 3.917 3.960 0.448 0.000 0.227 133 G HA3 -0.312 3.917 3.960 0.448 0.000 0.227 133 G C 0.879 175.223 174.900 -0.926 0.000 1.042 133 G CA 0.328 44.928 45.100 -0.834 0.000 0.623 133 G HN 0.369 nan 8.290 nan 0.000 0.509 134 E N 0.002 119.615 120.200 -0.978 0.000 2.152 134 E HA 0.293 4.912 4.350 0.448 0.000 0.195 134 E C 0.492 176.564 176.600 -0.881 0.000 0.934 134 E CA 1.108 57.100 56.400 -0.680 0.000 0.869 134 E CB 0.574 30.049 29.700 -0.375 0.000 0.842 134 E HN 0.425 nan 8.360 nan 0.000 0.472 135 S N -0.295 114.849 115.700 -0.926 0.000 2.595 135 S HA 0.447 5.186 4.470 0.448 0.000 0.281 135 S C -0.609 173.794 174.600 -0.329 0.000 1.117 135 S CA -0.730 57.181 58.200 -0.482 0.000 0.873 135 S CB 1.146 64.273 63.200 -0.121 0.000 1.108 135 S HN 0.009 nan 8.310 nan 0.000 0.477 136 F N 1.825 121.934 119.950 0.265 0.000 2.490 136 F HA 0.364 5.159 4.527 0.447 0.000 0.336 136 F C 1.383 177.265 175.800 0.136 0.000 1.178 136 F CA 0.351 58.543 58.000 0.320 0.000 1.301 136 F CB 0.473 39.650 39.000 0.296 0.000 1.175 136 F HN 0.344 nan 8.300 nan 0.000 0.593 137 T N 0.696 115.463 114.554 0.355 0.000 2.907 137 T HA 0.580 5.199 4.350 0.448 0.000 0.292 137 T C 0.372 175.140 174.700 0.113 0.000 1.043 137 T CA -0.078 62.123 62.100 0.169 0.000 1.003 137 T CB 1.529 70.462 68.868 0.109 0.000 1.084 137 T HN 1.018 nan 8.240 nan 0.000 0.483 138 G N 2.310 111.143 108.800 0.055 0.000 2.611 138 G HA2 -0.346 3.883 3.960 0.448 0.000 0.301 138 G HA3 -0.346 3.883 3.960 0.448 0.000 0.301 138 G C 0.977 175.847 174.900 -0.049 0.000 1.233 138 G CA 0.959 46.058 45.100 -0.002 0.000 0.993 138 G HN 0.738 nan 8.290 nan 0.000 0.553 139 K N -0.022 120.282 120.400 -0.160 0.000 2.103 139 K HA 0.068 4.657 4.320 0.448 0.000 0.207 139 K C 2.710 179.142 176.600 -0.281 0.000 1.048 139 K CA 1.636 57.711 56.287 -0.353 0.000 0.930 139 K CB -0.277 31.725 32.500 -0.830 0.000 0.716 139 K HN 0.416 nan 8.250 nan 0.000 0.444 140 L N 0.169 121.273 121.223 -0.198 0.000 2.027 140 L HA -0.149 4.460 4.340 0.448 0.000 0.206 140 L C 2.608 179.432 176.870 -0.075 0.000 1.074 140 L CA 1.105 55.833 54.840 -0.187 0.000 0.745 140 L CB -0.729 41.178 42.059 -0.255 0.000 0.898 140 L HN 0.220 nan 8.230 nan 0.000 0.433 141 A N -0.250 122.634 122.820 0.107 0.000 1.917 141 A HA -0.299 4.290 4.320 0.448 0.000 0.219 141 A C 2.097 179.761 177.584 0.134 0.000 1.182 141 A CA 2.182 54.351 52.037 0.220 0.000 0.633 141 A CB -0.648 18.476 19.000 0.207 0.000 0.819 141 A HN 0.425 nan 8.150 nan 0.000 0.448 142 D N -1.156 119.278 120.400 0.057 0.000 2.097 142 D HA -0.189 4.720 4.640 0.448 0.000 0.195 142 D C 2.136 178.467 176.300 0.050 0.000 0.989 142 D CA 1.694 55.719 54.000 0.041 0.000 0.827 142 D CB -0.133 40.677 40.800 0.017 0.000 0.966 142 D HN 0.699 nan 8.370 nan 0.000 0.456 143 Q N 0.099 119.928 119.800 0.049 0.000 2.079 143 Q HA -0.104 4.505 4.340 0.448 0.000 0.200 143 Q C 2.051 178.082 176.000 0.052 0.000 0.974 143 Q CA 1.504 57.336 55.803 0.050 0.000 0.840 143 Q CB -0.058 28.713 28.738 0.054 0.000 0.898 143 Q HN 0.189 nan 8.270 nan 0.000 0.430 144 A N 0.170 123.036 122.820 0.077 0.000 1.877 144 A HA -0.188 4.401 4.320 0.448 0.000 0.216 144 A C 2.219 179.949 177.584 0.244 0.000 1.186 144 A CA 1.764 53.938 52.037 0.229 0.000 0.620 144 A CB -1.075 18.164 19.000 0.397 0.000 0.822 144 A HN 0.469 nan 8.150 nan 0.000 0.443 145 S N -0.326 115.450 115.700 0.127 0.000 2.353 145 S HA -0.249 4.490 4.470 0.448 0.000 0.222 145 S C 2.186 176.736 174.600 -0.083 0.000 1.035 145 S CA 2.244 60.383 58.200 -0.102 0.000 1.025 145 S CB -0.330 62.839 63.200 -0.051 0.000 0.902 145 S HN 0.528 nan 8.310 nan 0.000 0.440 146 K N 1.634 122.028 120.400 -0.010 0.000 2.063 146 K HA 0.043 4.632 4.320 0.448 0.000 0.208 146 K C 1.990 178.601 176.600 0.019 0.000 1.048 146 K CA 1.836 58.123 56.287 0.000 0.000 0.928 146 K CB -1.088 31.421 32.500 0.016 0.000 0.713 146 K HN 0.342 nan 8.250 nan 0.000 0.442 147 A N 0.948 123.797 122.820 0.048 0.000 1.902 147 A HA -0.212 4.377 4.320 0.448 0.000 0.217 147 A C 2.237 179.887 177.584 0.111 0.000 1.181 147 A CA 1.879 53.964 52.037 0.079 0.000 0.623 147 A CB -0.918 18.139 19.000 0.094 0.000 0.818 147 A HN 0.618 nan 8.150 nan 0.000 0.443 148 N N -0.051 118.701 118.700 0.087 0.000 2.084 148 N HA -0.113 4.896 4.740 0.448 0.000 0.190 148 N C 1.787 177.341 175.510 0.073 0.000 1.030 148 N CA 1.493 54.590 53.050 0.079 0.000 0.849 148 N CB -0.168 38.190 38.487 -0.215 0.000 1.012 148 N HN 0.505 nan 8.380 nan 0.000 0.423 149 L N 0.573 121.788 121.223 -0.014 0.000 2.093 149 L HA -0.122 4.487 4.340 0.448 0.000 0.208 149 L C 2.614 179.493 176.870 0.014 0.000 1.085 149 L CA 0.648 55.482 54.840 -0.009 0.000 0.755 149 L CB -0.291 41.743 42.059 -0.040 0.000 0.904 149 L HN 0.256 nan 8.230 nan 0.000 0.435 150 M N -0.996 118.625 119.600 0.034 0.000 2.132 150 M HA -0.215 4.534 4.480 0.448 0.000 0.263 150 M C 2.399 178.717 176.300 0.028 0.000 1.065 150 M CA 1.742 57.057 55.300 0.025 0.000 1.122 150 M CB -1.057 31.564 32.600 0.035 0.000 1.365 150 M HN 0.179 nan 8.290 nan 0.000 0.411 151 F N 2.235 122.163 119.950 -0.037 0.000 2.065 151 F HA -0.250 4.547 4.527 0.449 0.000 0.298 151 F C 2.348 178.107 175.800 -0.067 0.000 1.112 151 F CA 1.863 59.829 58.000 -0.056 0.000 1.212 151 F CB -0.293 38.683 39.000 -0.040 0.000 0.975 151 F HN 0.147 nan 8.300 nan 0.000 0.476 152 E N 0.161 120.330 120.200 -0.052 0.000 2.118 152 E HA -0.167 4.452 4.350 0.448 0.000 0.195 152 E C 2.406 178.901 176.600 -0.175 0.000 0.992 152 E CA 1.246 57.574 56.400 -0.120 0.000 0.804 152 E CB -1.066 28.644 29.700 0.018 0.000 0.741 152 E HN 0.557 nan 8.360 nan 0.000 0.458 153 G N -0.351 108.373 108.800 -0.127 0.000 2.712 153 G HA2 0.078 4.307 3.960 0.448 0.000 0.212 153 G HA3 0.078 4.307 3.960 0.448 0.000 0.212 153 G C 1.080 175.900 174.900 -0.132 0.000 1.142 153 G CA 0.500 45.539 45.100 -0.101 0.000 0.789 153 G HN 0.407 nan 8.290 nan 0.000 0.535 154 G N -0.154 108.516 108.800 -0.218 0.000 2.176 154 G HA2 -0.258 3.971 3.960 0.448 0.000 0.252 154 G HA3 -0.258 3.971 3.960 0.448 0.000 0.252 154 G C 0.197 175.026 174.900 -0.118 0.000 1.024 154 G CA 0.317 45.289 45.100 -0.213 0.000 0.755 154 G HN 0.580 nan 8.290 nan 0.000 0.507 155 K N 0.446 120.793 120.400 -0.088 0.000 2.138 155 K HA 0.316 4.905 4.320 0.448 0.000 0.263 155 K C 0.306 176.892 176.600 -0.024 0.000 0.965 155 K CA -0.877 55.384 56.287 -0.044 0.000 0.868 155 K CB 0.912 33.395 32.500 -0.028 0.000 1.083 155 K HN 0.200 nan 8.250 nan 0.000 0.443 156 N N 2.652 121.345 118.700 -0.013 0.000 2.508 156 N HA 0.198 5.207 4.740 0.448 0.000 0.264 156 N C -0.270 175.246 175.510 0.011 0.000 1.216 156 N CA 0.480 53.532 53.050 0.003 0.000 0.943 156 N CB 0.729 39.219 38.487 0.005 0.000 1.113 156 N HN 0.318 nan 8.380 nan 0.000 0.447 157 M N 0.349 119.961 119.600 0.020 0.000 2.531 157 M HA 0.207 4.955 4.480 0.448 0.000 0.286 157 M C -0.645 175.667 176.300 0.019 0.000 1.232 157 M CA -0.684 54.627 55.300 0.019 0.000 0.877 157 M CB 2.376 34.990 32.600 0.023 0.000 1.726 157 M HN 0.217 nan 8.290 nan 0.000 0.463 158 T N 2.856 117.417 114.554 0.010 0.000 2.728 158 T HA 0.400 5.019 4.350 0.448 0.000 0.296 158 T C -2.440 172.245 174.700 -0.025 0.000 0.940 158 T CA -1.059 61.045 62.100 0.007 0.000 1.013 158 T CB 0.253 69.123 68.868 0.002 0.000 0.912 158 T HN 0.273 nan 8.240 nan 0.000 0.484 159 P HA 0.257 nan 4.420 nan 0.000 0.268 159 P C -0.942 176.232 177.300 -0.209 0.000 1.205 159 P CA -0.456 62.553 63.100 -0.152 0.000 0.771 159 P CB 0.583 32.203 31.700 -0.133 0.000 0.858 160 V N 4.746 124.464 119.914 -0.327 0.000 2.482 160 V HA 0.436 4.824 4.120 0.448 0.000 0.295 160 V C -1.482 174.428 176.094 -0.307 0.000 1.026 160 V CA -0.681 61.446 62.300 -0.289 0.000 0.856 160 V CB 0.230 31.790 31.823 -0.438 0.000 1.001 160 V HN 0.321 nan 8.190 nan 0.000 0.424 161 Y N 3.077 123.387 120.300 0.016 0.000 2.307 161 Y HA 0.643 5.462 4.550 0.447 0.000 0.324 161 Y C 1.076 176.964 175.900 -0.020 0.000 1.238 161 Y CA -0.394 57.736 58.100 0.052 0.000 1.280 161 Y CB 1.640 40.177 38.460 0.129 0.000 1.248 161 Y HN 0.586 nan 8.280 nan 0.000 0.508 162 T N 1.801 116.461 114.554 0.176 0.000 2.770 162 T HA 0.422 5.040 4.350 0.448 0.000 0.283 162 T C 0.232 174.952 174.700 0.033 0.000 0.988 162 T CA -0.858 61.309 62.100 0.113 0.000 0.957 162 T CB 0.902 69.899 68.868 0.215 0.000 0.930 162 T HN 0.915 nan 8.240 nan 0.000 0.443 163 G N 1.859 110.617 108.800 -0.071 0.000 2.364 163 G HA2 0.575 4.804 3.960 0.448 0.000 0.267 163 G HA3 0.575 4.804 3.960 0.448 0.000 0.267 163 G C -0.372 174.502 174.900 -0.044 0.000 1.233 163 G CA -0.400 44.622 45.100 -0.129 0.000 0.885 163 G HN 0.961 nan 8.290 nan 0.000 0.490 164 A N 2.241 125.058 122.820 -0.006 0.000 2.532 164 A HA 0.855 5.444 4.320 0.448 0.000 0.290 164 A C -0.765 176.843 177.584 0.040 0.000 1.143 164 A CA -0.738 51.313 52.037 0.024 0.000 0.728 164 A CB 1.331 20.362 19.000 0.052 0.000 1.317 164 A HN 0.697 nan 8.150 nan 0.000 0.414 165 L N 0.680 121.929 121.223 0.043 0.000 2.334 165 L HA 0.505 5.114 4.340 0.448 0.000 0.276 165 L C 0.262 177.171 176.870 0.064 0.000 1.014 165 L CA -0.706 54.167 54.840 0.056 0.000 0.815 165 L CB 1.817 43.905 42.059 0.048 0.000 1.268 165 L HN 0.753 nan 8.230 nan 0.000 0.428 166 K N 1.621 122.067 120.400 0.078 0.000 2.379 166 K HA 0.040 4.629 4.320 0.448 0.000 0.284 166 K C -0.676 175.974 176.600 0.082 0.000 1.044 166 K CA -0.326 56.013 56.287 0.088 0.000 0.974 166 K CB 0.570 33.127 32.500 0.096 0.000 0.962 166 K HN 0.462 nan 8.250 nan 0.000 0.474 167 D N 4.850 125.316 120.400 0.111 0.000 2.365 167 D HA 0.064 4.973 4.640 0.448 0.000 0.237 167 D C -0.923 175.555 176.300 0.297 0.000 1.190 167 D CA 0.033 54.131 54.000 0.164 0.000 0.867 167 D CB 0.388 41.283 40.800 0.158 0.000 1.050 167 D HN 0.596 nan 8.370 nan 0.000 0.491 168 E N 2.278 122.574 120.200 0.160 0.000 2.416 168 E HA 0.306 4.925 4.350 0.448 0.000 0.280 168 E C -1.100 175.270 176.600 -0.385 0.000 1.055 168 E CA -0.976 55.434 56.400 0.017 0.000 0.825 168 E CB 0.455 30.189 29.700 0.057 0.000 1.312 168 E HN 0.216 nan 8.360 nan 0.000 0.452 169 L N 1.620 122.503 121.223 -0.566 0.000 2.380 169 L HA 0.508 5.117 4.340 0.448 0.000 0.273 169 L C 0.150 176.887 176.870 -0.222 0.000 1.138 169 L CA -0.668 53.850 54.840 -0.536 0.000 0.832 169 L CB 0.900 42.667 42.059 -0.486 0.000 1.124 169 L HN 0.528 nan 8.230 nan 0.000 0.454 170 V N 0.184 119.884 119.914 -0.358 0.000 3.102 170 V HA 0.547 4.936 4.120 0.448 0.000 0.312 170 V C -0.438 175.051 176.094 -1.007 0.000 1.135 170 V CA -1.351 60.618 62.300 -0.553 0.000 1.022 170 V CB 1.776 33.398 31.823 -0.334 0.000 1.056 170 V HN 0.781 nan 8.190 nan 0.000 0.436 171 K N 0.097 119.750 120.400 -1.245 0.000 2.380 171 K HA 0.249 4.838 4.320 0.448 0.000 0.267 171 K C 1.064 177.468 176.600 -0.327 0.000 0.990 171 K CA 0.411 56.187 56.287 -0.850 0.000 0.946 171 K CB 0.472 32.694 32.500 -0.462 0.000 0.937 171 K HN 0.943 nan 8.250 nan 0.000 0.491 172 T N -2.245 112.250 114.554 -0.099 0.000 2.915 172 T HA -0.195 4.424 4.350 0.448 0.000 0.269 172 T C 1.477 176.231 174.700 0.090 0.000 1.071 172 T CA 1.422 63.576 62.100 0.090 0.000 1.132 172 T CB -0.372 68.644 68.868 0.247 0.000 0.878 172 T HN 0.828 nan 8.240 nan 0.000 0.479 173 D N 1.475 121.887 120.400 0.020 0.000 2.218 173 D HA -0.092 4.817 4.640 0.448 0.000 0.204 173 D C 1.975 178.236 176.300 -0.066 0.000 0.976 173 D CA 0.873 54.876 54.000 0.006 0.000 0.853 173 D CB -0.198 40.597 40.800 -0.009 0.000 0.939 173 D HN 0.435 nan 8.370 nan 0.000 0.481 174 K N -0.730 119.598 120.400 -0.121 0.000 2.486 174 K HA 0.084 4.673 4.320 0.448 0.000 0.194 174 K C 1.265 177.737 176.600 -0.214 0.000 1.033 174 K CA 0.424 56.617 56.287 -0.158 0.000 1.004 174 K CB 0.423 32.826 32.500 -0.161 0.000 0.798 174 K HN 0.359 nan 8.250 nan 0.000 0.495 175 I N -1.862 118.537 120.570 -0.285 0.000 3.565 175 I HA -0.053 4.386 4.170 0.448 0.000 0.287 175 I C 0.960 176.757 176.117 -0.533 0.000 1.193 175 I CA 0.285 61.302 61.300 -0.472 0.000 1.402 175 I CB 0.302 37.852 38.000 -0.749 0.000 1.284 175 I HN -0.024 nan 8.210 nan 0.000 0.454 176 Y N 0.919 121.189 120.300 -0.050 0.000 2.458 176 Y HA 0.412 5.227 4.550 0.441 0.000 0.254 176 Y C 1.507 177.376 175.900 -0.052 0.000 1.120 176 Y CA -0.043 58.034 58.100 -0.038 0.000 1.282 176 Y CB -0.074 38.374 38.460 -0.019 0.000 1.109 176 Y HN 0.021 nan 8.280 nan 0.000 0.526 177 G N -0.119 108.697 108.800 0.026 0.000 3.356 177 G HA2 0.201 4.430 3.960 0.448 0.000 0.178 177 G HA3 0.201 4.430 3.960 0.448 0.000 0.178 177 G C -0.819 174.037 174.900 -0.073 0.000 1.175 177 G CA -0.768 44.326 45.100 -0.009 0.000 0.840 177 G HN -0.076 nan 8.290 nan 0.000 0.658 178 K N 1.217 121.576 120.400 -0.069 0.000 2.315 178 K HA 0.177 4.766 4.320 0.448 0.000 0.281 178 K C 0.044 176.566 176.600 -0.131 0.000 1.086 178 K CA 0.027 56.260 56.287 -0.091 0.000 1.042 178 K CB -0.991 31.471 32.500 -0.063 0.000 0.949 178 K HN 0.205 nan 8.250 nan 0.000 0.450 179 I N 4.841 125.291 120.570 -0.201 0.000 2.598 179 I HA -0.020 4.419 4.170 0.448 0.000 0.284 179 I C 0.383 176.387 176.117 -0.187 0.000 1.140 179 I CA 0.499 61.632 61.300 -0.278 0.000 1.420 179 I CB 0.444 38.111 38.000 -0.555 0.000 1.387 179 I HN 0.571 nan 8.210 nan 0.000 0.553 180 K N 6.004 126.322 120.400 -0.138 0.000 2.477 180 K HA 0.679 5.268 4.320 0.448 0.000 0.255 180 K C -1.066 175.511 176.600 -0.038 0.000 0.952 180 K CA -1.024 55.221 56.287 -0.071 0.000 0.826 180 K CB 2.551 35.018 32.500 -0.054 0.000 1.331 180 K HN 0.346 nan 8.250 nan 0.000 0.437 181 K N 1.206 121.609 120.400 0.004 0.000 2.569 181 K HA 0.229 4.818 4.320 0.448 0.000 0.259 181 K C -1.482 175.149 176.600 0.051 0.000 0.932 181 K CA -0.751 55.553 56.287 0.027 0.000 0.833 181 K CB 1.831 34.366 32.500 0.058 0.000 1.340 181 K HN 0.478 nan 8.250 nan 0.000 0.429 182 R N 3.261 123.797 120.500 0.060 0.000 2.491 182 R HA 0.160 4.769 4.340 0.448 0.000 0.283 182 R C -0.622 175.747 176.300 0.115 0.000 1.072 182 R CA -0.491 55.666 56.100 0.095 0.000 1.048 182 R CB 0.464 30.822 30.300 0.096 0.000 0.983 182 R HN 0.500 nan 8.270 nan 0.000 0.450 183 L N 5.857 127.173 121.223 0.155 0.000 2.313 183 L HA 0.260 4.869 4.340 0.448 0.000 0.282 183 L C -0.935 176.072 176.870 0.228 0.000 1.092 183 L CA 0.248 55.180 54.840 0.154 0.000 0.831 183 L CB 0.728 42.874 42.059 0.145 0.000 1.159 183 L HN 0.510 nan 8.230 nan 0.000 0.442 184 L N 4.891 126.223 121.223 0.182 0.000 2.334 184 L HA 0.311 4.920 4.340 0.448 0.000 0.277 184 L C -1.017 176.021 176.870 0.279 0.000 1.075 184 L CA -0.390 54.598 54.840 0.247 0.000 0.804 184 L CB 1.034 43.198 42.059 0.175 0.000 1.174 184 L HN 0.629 nan 8.230 nan 0.000 0.438 185 W N 2.069 123.393 121.300 0.040 0.000 2.288 185 W HA 0.459 5.386 4.660 0.445 0.000 0.325 185 W C 0.576 177.215 176.519 0.200 0.000 1.019 185 W CA -0.992 56.395 57.345 0.069 0.000 1.403 185 W CB 1.152 30.557 29.460 -0.092 0.000 1.226 185 W HN 0.434 nan 8.180 nan 0.000 0.391 186 G N 2.609 111.612 108.800 0.339 0.000 2.351 186 G HA2 0.388 4.617 3.960 0.448 0.000 0.287 186 G HA3 0.388 4.617 3.960 0.448 0.000 0.287 186 G C 0.215 175.291 174.900 0.293 0.000 1.159 186 G CA -0.426 44.834 45.100 0.268 0.000 0.929 186 G HN 0.352 nan 8.290 nan 0.000 0.435 187 S N 2.105 117.960 115.700 0.260 0.000 2.652 187 S HA 0.418 5.157 4.470 0.448 0.000 0.270 187 S C 0.175 174.767 174.600 -0.015 0.000 1.243 187 S CA -0.839 57.401 58.200 0.067 0.000 0.999 187 S CB 1.491 64.732 63.200 0.068 0.000 0.973 187 S HN 0.731 nan 8.310 nan 0.000 0.544 188 D N 0.487 120.818 120.400 -0.115 0.000 2.313 188 D HA 0.053 4.961 4.640 0.448 0.000 0.247 188 D C 1.167 177.431 176.300 -0.059 0.000 1.094 188 D CA -0.744 53.209 54.000 -0.079 0.000 0.925 188 D CB 0.949 41.709 40.800 -0.067 0.000 1.188 188 D HN 0.404 nan 8.370 nan 0.000 0.430 189 L N 2.508 123.689 121.223 -0.071 0.000 2.081 189 L HA -0.180 4.429 4.340 0.448 0.000 0.212 189 L C 2.394 179.243 176.870 -0.035 0.000 1.080 189 L CA 2.422 57.214 54.840 -0.080 0.000 0.754 189 L CB -1.014 40.945 42.059 -0.166 0.000 0.893 189 L HN 0.681 nan 8.230 nan 0.000 0.433 190 A N -1.924 120.882 122.820 -0.024 0.000 1.902 190 A HA -0.196 4.393 4.320 0.448 0.000 0.217 190 A C 2.259 179.855 177.584 0.021 0.000 1.181 190 A CA 2.239 54.284 52.037 0.013 0.000 0.623 190 A CB -1.139 17.869 19.000 0.013 0.000 0.818 190 A HN 0.503 nan 8.150 nan 0.000 0.443 191 T N 0.444 114.996 114.554 -0.004 0.000 2.708 191 T HA -0.184 4.435 4.350 0.448 0.000 0.266 191 T C 1.966 176.687 174.700 0.035 0.000 1.037 191 T CA 1.851 63.956 62.100 0.007 0.000 1.146 191 T CB -0.402 68.443 68.868 -0.038 0.000 0.865 191 T HN 0.476 nan 8.240 nan 0.000 0.435 192 M N 0.618 120.241 119.600 0.038 0.000 2.110 192 M HA -0.129 4.620 4.480 0.448 0.000 0.257 192 M C 2.247 178.581 176.300 0.056 0.000 1.071 192 M CA 1.684 57.021 55.300 0.061 0.000 1.096 192 M CB -0.763 31.872 32.600 0.059 0.000 1.300 192 M HN 0.142 nan 8.290 nan 0.000 0.411 193 I N 0.251 120.858 120.570 0.061 0.000 2.118 193 I HA -0.285 4.154 4.170 0.448 0.000 0.241 193 I C 2.549 178.659 176.117 -0.011 0.000 1.070 193 I CA 1.844 63.193 61.300 0.082 0.000 1.327 193 I CB -1.224 36.875 38.000 0.164 0.000 1.034 193 I HN 0.370 nan 8.210 nan 0.000 0.405 194 R N -0.530 119.956 120.500 -0.023 0.000 2.115 194 R HA -0.135 4.474 4.340 0.448 0.000 0.230 194 R C 2.456 178.617 176.300 -0.231 0.000 1.111 194 R CA 1.357 57.390 56.100 -0.112 0.000 0.976 194 R CB -0.472 29.852 30.300 0.040 0.000 0.870 194 R HN 0.376 nan 8.270 nan 0.000 0.445 195 C N -0.064 119.178 119.300 -0.097 0.000 2.446 195 C HA -0.009 4.720 4.460 0.448 0.000 0.277 195 C C 2.897 177.795 174.990 -0.153 0.000 1.275 195 C CA 0.814 59.796 59.018 -0.060 0.000 1.727 195 C CB -0.730 27.074 27.740 0.106 0.000 2.010 195 C HN 0.579 nan 8.230 nan 0.000 0.486 196 A N 0.523 123.274 122.820 -0.114 0.000 1.898 196 A HA -0.121 4.468 4.320 0.448 0.000 0.216 196 A C 2.247 179.682 177.584 -0.248 0.000 1.181 196 A CA 1.184 53.148 52.037 -0.121 0.000 0.620 196 A CB -0.403 18.703 19.000 0.177 0.000 0.819 196 A HN 0.538 nan 8.150 nan 0.000 0.442 197 R N -0.077 120.223 120.500 -0.334 0.000 2.081 197 R HA -0.093 4.516 4.340 0.448 0.000 0.235 197 R C 2.413 178.254 176.300 -0.766 0.000 1.131 197 R CA 1.470 57.205 56.100 -0.608 0.000 0.960 197 R CB -1.230 28.339 30.300 -1.220 0.000 0.856 197 R HN 0.526 nan 8.270 nan 0.000 0.436 198 A N 0.453 122.760 122.820 -0.854 0.000 1.858 198 A HA -0.090 4.499 4.320 0.448 0.000 0.216 198 A C 1.391 178.545 177.584 -0.716 0.000 1.190 198 A CA 1.358 52.919 52.037 -0.792 0.000 0.617 198 A CB -0.301 17.928 19.000 -1.285 0.000 0.827 198 A HN 0.277 nan 8.150 nan 0.000 0.443 199 F N -1.103 118.690 119.950 -0.261 0.000 2.746 199 F HA 0.302 5.098 4.527 0.448 0.000 0.320 199 F C 2.143 177.656 175.800 -0.477 0.000 1.097 199 F CA -0.474 57.369 58.000 -0.262 0.000 1.195 199 F CB -0.574 38.318 39.000 -0.180 0.000 1.056 199 F HN 0.220 nan 8.300 nan 0.000 0.562 200 G N 0.940 109.293 108.800 -0.746 0.000 2.514 200 G HA2 -0.231 3.998 3.960 0.448 0.000 0.217 200 G HA3 -0.231 3.998 3.960 0.448 0.000 0.217 200 G C 2.060 176.088 174.900 -1.453 0.000 1.198 200 G CA 1.093 45.085 45.100 -1.847 0.000 0.780 200 G HN 0.452 nan 8.290 nan 0.000 0.565 201 G N 0.612 108.790 108.800 -1.037 0.000 2.469 201 G HA2 -0.177 4.051 3.960 0.448 0.000 0.220 201 G HA3 -0.177 4.051 3.960 0.448 0.000 0.220 201 G C 1.787 176.655 174.900 -0.054 0.000 1.136 201 G CA 1.178 46.165 45.100 -0.189 0.000 0.759 201 G HN 0.448 nan 8.290 nan 0.000 0.562 202 L N 0.296 121.475 121.223 -0.073 0.000 2.017 202 L HA 0.067 4.676 4.340 0.448 0.000 0.208 202 L C 2.879 179.754 176.870 0.008 0.000 1.073 202 L CA 1.743 56.600 54.840 0.029 0.000 0.745 202 L CB -0.383 41.735 42.059 0.099 0.000 0.894 202 L HN 0.265 nan 8.230 nan 0.000 0.432 203 M N -0.683 118.882 119.600 -0.059 0.000 2.106 203 M HA -0.245 4.504 4.480 0.448 0.000 0.259 203 M C 1.861 178.182 176.300 0.035 0.000 1.068 203 M CA 1.963 57.242 55.300 -0.034 0.000 1.100 203 M CB -0.664 31.880 32.600 -0.093 0.000 1.351 203 M HN 0.253 nan 8.290 nan 0.000 0.404 204 D N 0.003 120.451 120.400 0.079 0.000 2.097 204 D HA -0.173 4.736 4.640 0.448 0.000 0.195 204 D C 1.916 178.291 176.300 0.125 0.000 0.989 204 D CA 1.363 55.459 54.000 0.161 0.000 0.827 204 D CB -0.286 40.679 40.800 0.276 0.000 0.966 204 D HN 0.319 nan 8.370 nan 0.000 0.456 205 E N 0.444 120.720 120.200 0.126 0.000 2.106 205 E HA -0.072 4.547 4.350 0.448 0.000 0.192 205 E C 2.222 178.937 176.600 0.191 0.000 0.984 205 E CA 0.620 57.118 56.400 0.163 0.000 0.806 205 E CB -0.287 29.503 29.700 0.149 0.000 0.750 205 E HN 0.245 nan 8.360 nan 0.000 0.458 206 L N 0.126 121.416 121.223 0.111 0.000 2.109 206 L HA -0.092 4.517 4.340 0.448 0.000 0.207 206 L C 2.429 179.346 176.870 0.079 0.000 1.086 206 L CA 1.140 56.035 54.840 0.091 0.000 0.760 206 L CB -0.317 41.766 42.059 0.041 0.000 0.910 206 L HN 0.046 nan 8.230 nan 0.000 0.437 207 K N 0.295 120.727 120.400 0.053 0.000 2.103 207 K HA -0.145 4.444 4.320 0.448 0.000 0.207 207 K C 2.116 178.717 176.600 0.003 0.000 1.048 207 K CA 1.375 57.677 56.287 0.026 0.000 0.930 207 K CB -0.245 32.277 32.500 0.037 0.000 0.716 207 K HN 0.286 nan 8.250 nan 0.000 0.444 208 A N 0.714 123.533 122.820 -0.002 0.000 2.172 208 A HA -0.122 4.467 4.320 0.448 0.000 0.216 208 A C 0.920 178.293 177.584 -0.353 0.000 1.154 208 A CA 1.052 53.004 52.037 -0.142 0.000 0.701 208 A CB -0.233 18.683 19.000 -0.139 0.000 0.789 208 A HN 0.302 nan 8.150 nan 0.000 0.465 209 H N -1.320 117.745 119.070 -0.008 0.000 2.510 209 H HA 0.075 4.900 4.556 0.448 0.000 0.266 209 H C 1.402 176.704 175.328 -0.044 0.000 1.146 209 H CA 0.366 56.400 56.048 -0.023 0.000 0.993 209 H CB -0.131 29.621 29.762 -0.017 0.000 1.727 209 H HN 0.698 nan 8.280 nan 0.000 0.590 210 C N -1.361 117.943 119.300 0.007 0.000 2.491 210 C HA 0.083 4.812 4.460 0.448 0.000 0.277 210 C C 2.145 177.097 174.990 -0.064 0.000 1.455 210 C CA -0.260 58.742 59.018 -0.027 0.000 1.758 210 C CB -1.397 26.325 27.740 -0.030 0.000 1.745 210 C HN 0.187 nan 8.230 nan 0.000 0.558 211 V N 1.453 121.328 119.914 -0.064 0.000 2.379 211 V HA -0.096 4.293 4.120 0.448 0.000 0.243 211 V C 2.859 178.898 176.094 -0.091 0.000 1.035 211 V CA 2.540 64.785 62.300 -0.091 0.000 1.035 211 V CB -0.952 30.822 31.823 -0.082 0.000 0.673 211 V HN 0.573 nan 8.190 nan 0.000 0.457 212 T N 0.224 114.754 114.554 -0.041 0.000 2.904 212 T HA 0.077 4.696 4.350 0.448 0.000 0.267 212 T C 0.543 175.188 174.700 -0.091 0.000 1.059 212 T CA 0.703 62.778 62.100 -0.042 0.000 1.137 212 T CB -0.102 68.785 68.868 0.033 0.000 0.879 212 T HN -0.040 nan 8.240 nan 0.000 0.467 213 L N 1.899 123.068 121.223 -0.089 0.000 2.343 213 L HA 0.361 4.970 4.340 0.448 0.000 0.275 213 L C -1.508 175.194 176.870 -0.281 0.000 1.056 213 L CA -2.535 52.211 54.840 -0.155 0.000 0.804 213 L CB 1.341 43.364 42.059 -0.059 0.000 1.203 213 L HN -0.151 nan 8.230 nan 0.000 0.440 214 P HA -0.049 nan 4.420 nan 0.000 0.223 214 P C 0.515 177.619 177.300 -0.326 0.000 1.151 214 P CA 0.864 63.627 63.100 -0.562 0.000 0.787 214 P CB 0.233 31.401 31.700 -0.886 0.000 0.788 215 I N 1.302 121.745 120.570 -0.211 0.000 2.576 215 I HA 0.007 4.446 4.170 0.448 0.000 0.288 215 I C 1.568 177.644 176.117 -0.068 0.000 1.126 215 I CA 0.081 61.355 61.300 -0.043 0.000 1.362 215 I CB 0.239 38.253 38.000 0.024 0.000 1.419 215 I HN -0.223 nan 8.210 nan 0.000 0.533 216 R N 4.728 125.213 120.500 -0.026 0.000 2.317 216 R HA 0.127 4.736 4.340 0.448 0.000 0.208 216 R C 0.351 176.618 176.300 -0.055 0.000 0.914 216 R CA -0.093 56.027 56.100 0.035 0.000 1.060 216 R CB -0.372 30.102 30.300 0.288 0.000 1.015 216 R HN 0.531 nan 8.270 nan 0.000 0.498 217 V N 0.598 120.297 119.914 -0.357 0.000 2.617 217 V HA 0.297 4.686 4.120 0.448 0.000 0.304 217 V C 1.145 177.161 176.094 -0.131 0.000 1.040 217 V CA 1.510 63.488 62.300 -0.536 0.000 1.149 217 V CB 0.488 31.839 31.823 -0.788 0.000 0.914 217 V HN 0.713 nan 8.190 nan 0.000 0.487 218 G N 4.217 113.017 108.800 0.001 0.000 2.232 218 G HA2 -0.237 3.992 3.960 0.448 0.000 0.226 218 G HA3 -0.237 3.992 3.960 0.448 0.000 0.226 218 G C 0.257 175.179 174.900 0.037 0.000 0.996 218 G CA 0.172 45.293 45.100 0.034 0.000 0.626 218 G HN 1.787 nan 8.290 nan 0.000 0.509 219 M N 1.349 120.978 119.600 0.048 0.000 2.245 219 M HA 0.553 5.302 4.480 0.448 0.000 0.344 219 M C 0.250 176.539 176.300 -0.019 0.000 1.170 219 M CA 0.370 55.673 55.300 0.005 0.000 1.135 219 M CB 0.185 32.795 32.600 0.015 0.000 1.574 219 M HN 0.423 nan 8.290 nan 0.000 0.452 220 N N 3.484 122.141 118.700 -0.072 0.000 2.485 220 N HA 0.404 5.413 4.740 0.448 0.000 0.280 220 N C -0.065 175.300 175.510 -0.241 0.000 1.205 220 N CA -0.895 52.081 53.050 -0.124 0.000 0.959 220 N CB 0.763 39.199 38.487 -0.086 0.000 1.206 220 N HN 0.735 nan 8.380 nan 0.000 0.545 221 M N 0.274 119.613 119.600 -0.435 0.000 2.501 221 M HA 0.053 4.802 4.480 0.448 0.000 0.261 221 M C 0.905 176.910 176.300 -0.490 0.000 1.129 221 M CA 0.732 55.631 55.300 -0.669 0.000 1.126 221 M CB -1.459 30.302 32.600 -1.398 0.000 1.359 221 M HN 0.851 nan 8.290 nan 0.000 0.471 222 N N 0.213 118.741 118.700 -0.287 0.000 2.416 222 N HA -0.121 4.888 4.740 0.448 0.000 0.177 222 N C 1.508 176.967 175.510 -0.085 0.000 1.036 222 N CA 1.170 54.170 53.050 -0.085 0.000 0.901 222 N CB 0.094 38.579 38.487 -0.004 0.000 0.976 222 N HN 0.514 nan 8.380 nan 0.000 0.444 223 E N -0.768 119.371 120.200 -0.103 0.000 2.713 223 E HA 0.011 4.630 4.350 0.448 0.000 0.201 223 E C 0.609 177.145 176.600 -0.107 0.000 0.935 223 E CA 0.029 56.383 56.400 -0.078 0.000 1.273 223 E CB 0.086 29.753 29.700 -0.055 0.000 1.221 223 E HN 0.096 nan 8.360 nan 0.000 0.547 224 D N 0.776 121.092 120.400 -0.140 0.000 2.097 224 D HA -0.105 4.804 4.640 0.448 0.000 0.195 224 D C 1.787 177.916 176.300 -0.286 0.000 0.989 224 D CA 1.483 55.378 54.000 -0.175 0.000 0.827 224 D CB -0.642 40.065 40.800 -0.156 0.000 0.966 224 D HN 0.347 nan 8.370 nan 0.000 0.456 225 G N 1.704 110.282 108.800 -0.370 0.000 2.459 225 G HA2 -0.205 4.024 3.960 0.448 0.000 0.217 225 G HA3 -0.205 4.024 3.960 0.448 0.000 0.217 225 G C -0.736 173.746 174.900 -0.696 0.000 1.183 225 G CA 0.644 45.303 45.100 -0.736 0.000 0.776 225 G HN 0.297 nan 8.290 nan 0.000 0.552 226 P HA -0.055 nan 4.420 nan 0.000 0.216 226 P C 1.849 179.159 177.300 0.016 0.000 1.150 226 P CA 0.802 63.944 63.100 0.071 0.000 0.837 226 P CB -0.050 31.722 31.700 0.120 0.000 0.786 227 I N -1.637 118.882 120.570 -0.085 0.000 2.252 227 I HA -0.198 4.241 4.170 0.448 0.000 0.245 227 I C 2.258 178.300 176.117 -0.125 0.000 1.102 227 I CA 1.254 62.512 61.300 -0.070 0.000 1.385 227 I CB -0.455 37.500 38.000 -0.075 0.000 1.064 227 I HN -0.122 nan 8.210 nan 0.000 0.414 228 I N 0.166 120.583 120.570 -0.255 0.000 2.142 228 I HA -0.302 4.137 4.170 0.448 0.000 0.240 228 I C 2.344 178.386 176.117 -0.124 0.000 1.078 228 I CA 1.544 62.685 61.300 -0.266 0.000 1.343 228 I CB -0.332 37.411 38.000 -0.429 0.000 1.046 228 I HN 0.059 nan 8.210 nan 0.000 0.405 229 F N 0.715 120.582 119.950 -0.139 0.000 2.134 229 F HA -0.197 4.598 4.527 0.446 0.000 0.299 229 F C 2.608 178.032 175.800 -0.626 0.000 1.097 229 F CA 1.086 58.883 58.000 -0.338 0.000 1.264 229 F CB -1.125 37.760 39.000 -0.192 0.000 1.001 229 F HN 0.122 nan 8.300 nan 0.000 0.479 230 E N 0.990 121.050 120.200 -0.232 0.000 2.058 230 E HA -0.206 4.413 4.350 0.448 0.000 0.194 230 E C 2.358 178.866 176.600 -0.154 0.000 0.997 230 E CA 1.168 57.426 56.400 -0.236 0.000 0.801 230 E CB -0.011 29.745 29.700 0.094 0.000 0.746 230 E HN 0.346 nan 8.360 nan 0.000 0.450 231 R N -0.277 120.169 120.500 -0.090 0.000 2.081 231 R HA -0.106 4.503 4.340 0.448 0.000 0.235 231 R C 2.305 178.600 176.300 -0.009 0.000 1.131 231 R CA 0.968 57.036 56.100 -0.053 0.000 0.960 231 R CB -1.083 29.158 30.300 -0.097 0.000 0.856 231 R HN 0.428 nan 8.270 nan 0.000 0.436 232 H N 1.342 120.330 119.070 -0.138 0.000 2.387 232 H HA -0.075 4.751 4.556 0.450 0.000 0.299 232 H C 2.262 177.616 175.328 0.044 0.000 1.099 232 H CA 2.113 58.098 56.048 -0.105 0.000 1.315 232 H CB 0.086 29.703 29.762 -0.242 0.000 1.380 232 H HN 0.314 nan 8.280 nan 0.000 0.513 233 S N 0.795 116.439 115.700 -0.094 0.000 2.515 233 S HA -0.053 4.686 4.470 0.448 0.000 0.231 233 S C 1.854 176.500 174.600 0.076 0.000 0.987 233 S CA 0.296 58.429 58.200 -0.112 0.000 0.936 233 S CB -0.112 62.858 63.200 -0.383 0.000 0.766 233 S HN 0.316 nan 8.310 nan 0.000 0.528 234 R N -0.527 120.002 120.500 0.048 0.000 2.316 234 R HA 0.189 4.798 4.340 0.448 0.000 0.202 234 R C -0.421 175.699 176.300 -0.300 0.000 1.029 234 R CA 0.420 56.451 56.100 -0.116 0.000 1.018 234 R CB -0.123 30.053 30.300 -0.207 0.000 0.888 234 R HN 0.482 nan 8.270 nan 0.000 0.471 235 Y N -0.184 120.089 120.300 -0.045 0.000 2.419 235 Y HA 0.164 4.983 4.550 0.449 0.000 0.328 235 Y C 1.325 177.089 175.900 -0.227 0.000 1.162 235 Y CA -0.759 57.258 58.100 -0.138 0.000 1.174 235 Y CB 1.322 39.675 38.460 -0.178 0.000 1.228 235 Y HN -0.317 nan 8.280 nan 0.000 0.473 236 K N 0.722 120.999 120.400 -0.205 0.000 2.103 236 K HA -0.010 4.579 4.320 0.448 0.000 0.204 236 K C -0.864 175.344 176.600 -0.654 0.000 1.052 236 K CA 1.212 57.208 56.287 -0.485 0.000 0.945 236 K CB 0.156 32.194 32.500 -0.770 0.000 0.722 236 K HN 0.583 nan 8.250 nan 0.000 0.443 237 Y N -0.141 119.969 120.300 -0.317 0.000 2.499 237 Y HA 0.398 5.217 4.550 0.448 0.000 0.347 237 Y C -0.480 175.091 175.900 -0.547 0.000 0.987 237 Y CA -1.125 56.808 58.100 -0.278 0.000 1.044 237 Y CB 1.784 40.219 38.460 -0.041 0.000 1.245 237 Y HN -0.008 nan 8.280 nan 0.000 0.461 238 H N 2.256 121.497 119.070 0.284 0.000 2.865 238 H HA 0.404 5.230 4.556 0.449 0.000 0.362 238 H C -1.627 173.830 175.328 0.216 0.000 1.114 238 H CA -0.935 55.202 56.048 0.149 0.000 1.208 238 H CB 2.509 32.303 29.762 0.053 0.000 1.727 238 H HN 0.774 nan 8.280 nan 0.000 0.534 239 Y N 0.101 120.505 120.300 0.173 0.000 2.571 239 Y HA 0.351 5.170 4.550 0.448 0.000 0.341 239 Y C -0.562 175.385 175.900 0.078 0.000 1.076 239 Y CA -1.046 57.117 58.100 0.105 0.000 1.029 239 Y CB 1.603 40.114 38.460 0.084 0.000 1.308 239 Y HN 0.492 nan 8.280 nan 0.000 0.461 240 D N 1.150 121.669 120.400 0.198 0.000 2.516 240 D HA 0.232 5.141 4.640 0.448 0.000 0.241 240 D C 1.325 177.688 176.300 0.104 0.000 1.246 240 D CA 0.348 54.394 54.000 0.077 0.000 0.808 240 D CB 0.463 41.270 40.800 0.010 0.000 1.147 240 D HN 1.262 nan 8.370 nan 0.000 0.527 241 A N 1.355 124.265 122.820 0.150 0.000 2.072 241 A HA -0.394 4.195 4.320 0.448 0.000 0.230 241 A C 0.640 178.021 177.584 -0.338 0.000 0.398 241 A CA 2.064 54.080 52.037 -0.035 0.000 1.102 241 A CB -2.426 16.622 19.000 0.081 0.000 1.440 241 A HN 0.583 nan 8.150 nan 0.000 0.705 242 D N -2.272 117.975 120.400 -0.256 0.000 4.075 242 D HA -0.114 4.795 4.640 0.448 0.000 0.228 242 D C -0.537 175.622 176.300 -0.236 0.000 1.057 242 D CA 1.491 55.386 54.000 -0.175 0.000 1.199 242 D CB -1.127 39.634 40.800 -0.066 0.000 0.777 242 D HN 0.733 nan 8.370 nan 0.000 0.388 243 Y N 1.590 121.971 120.300 0.135 0.000 2.330 243 Y HA 0.434 5.252 4.550 0.447 0.000 0.336 243 Y C 1.189 177.175 175.900 0.142 0.000 1.036 243 Y CA -0.868 57.338 58.100 0.177 0.000 1.125 243 Y CB 1.635 40.310 38.460 0.358 0.000 1.194 243 Y HN 0.053 nan 8.280 nan 0.000 0.469 244 S N 3.278 119.119 115.700 0.236 0.000 2.564 244 S HA 0.203 4.942 4.470 0.448 0.000 0.278 244 S C 0.335 175.026 174.600 0.151 0.000 1.333 244 S CA -0.744 57.547 58.200 0.152 0.000 1.048 244 S CB 0.242 63.492 63.200 0.084 0.000 0.900 244 S HN 0.737 nan 8.310 nan 0.000 0.505 245 R N 0.533 121.102 120.500 0.116 0.000 3.416 245 R HA -0.208 4.401 4.340 0.448 0.000 0.263 245 R C 0.898 177.221 176.300 0.039 0.000 1.053 245 R CA 0.618 56.750 56.100 0.054 0.000 0.705 245 R CB -1.798 28.487 30.300 -0.025 0.000 1.124 245 R HN 0.869 nan 8.270 nan 0.000 0.444 246 W N 1.582 122.842 121.300 -0.066 0.000 2.290 246 W HA -0.323 4.607 4.660 0.449 0.000 0.328 246 W C 1.161 177.545 176.519 -0.226 0.000 1.272 246 W CA 2.349 59.607 57.345 -0.144 0.000 1.262 246 W CB -0.261 29.127 29.460 -0.120 0.000 1.151 246 W HN 0.291 nan 8.180 nan 0.000 0.473 247 D N -0.149 120.246 120.400 -0.008 0.000 2.117 247 D HA -0.184 4.725 4.640 0.448 0.000 0.197 247 D C 2.406 178.421 176.300 -0.475 0.000 0.987 247 D CA 2.432 56.334 54.000 -0.164 0.000 0.829 247 D CB -0.774 40.042 40.800 0.027 0.000 0.961 247 D HN 0.250 nan 8.370 nan 0.000 0.460 248 S N -0.301 114.977 115.700 -0.704 0.000 2.453 248 S HA -0.101 4.638 4.470 0.448 0.000 0.231 248 S C 1.855 176.018 174.600 -0.729 0.000 1.005 248 S CA 1.419 58.819 58.200 -1.333 0.000 0.949 248 S CB -0.570 61.919 63.200 -1.185 0.000 0.774 248 S HN 0.317 nan 8.310 nan 0.000 0.510 249 T N -1.584 112.650 114.554 -0.534 0.000 3.107 249 T HA 0.204 4.823 4.350 0.448 0.000 0.249 249 T C 0.529 174.927 174.700 -0.503 0.000 1.096 249 T CA -0.383 61.451 62.100 -0.444 0.000 1.012 249 T CB -0.182 68.463 68.868 -0.372 0.000 0.977 249 T HN 0.158 nan 8.240 nan 0.000 0.527 250 Q N 1.887 121.345 119.800 -0.569 0.000 2.373 250 Q HA 0.341 4.950 4.340 0.448 0.000 0.255 250 Q C -0.299 175.499 176.000 -0.336 0.000 0.980 250 Q CA 0.298 55.781 55.803 -0.532 0.000 0.882 250 Q CB 0.806 29.215 28.738 -0.549 0.000 1.249 250 Q HN 0.612 nan 8.270 nan 0.000 0.438 251 Q N 1.527 121.153 119.800 -0.290 0.000 2.307 251 Q HA 0.305 4.913 4.340 0.448 0.000 0.262 251 Q C 0.782 176.699 176.000 -0.138 0.000 0.961 251 Q CA -0.499 55.191 55.803 -0.188 0.000 0.882 251 Q CB 1.663 30.289 28.738 -0.186 0.000 1.264 251 Q HN 0.382 nan 8.270 nan 0.000 0.446 252 R N 1.283 121.740 120.500 -0.071 0.000 2.152 252 R HA -0.150 4.459 4.340 0.448 0.000 0.232 252 R C 1.807 178.110 176.300 0.005 0.000 1.117 252 R CA 1.225 57.323 56.100 -0.003 0.000 0.981 252 R CB -0.232 30.093 30.300 0.041 0.000 0.870 252 R HN 0.713 nan 8.270 nan 0.000 0.451 253 A N 0.875 123.676 122.820 -0.032 0.000 1.908 253 A HA -0.142 4.447 4.320 0.448 0.000 0.218 253 A C 2.352 179.907 177.584 -0.048 0.000 1.181 253 A CA 1.592 53.606 52.037 -0.038 0.000 0.627 253 A CB -0.446 18.518 19.000 -0.061 0.000 0.818 253 A HN 0.119 nan 8.150 nan 0.000 0.445 254 V N 0.042 119.903 119.914 -0.087 0.000 2.379 254 V HA -0.186 4.203 4.120 0.448 0.000 0.245 254 V C 2.496 178.580 176.094 -0.018 0.000 1.044 254 V CA 1.602 63.841 62.300 -0.102 0.000 1.036 254 V CB -0.751 30.955 31.823 -0.195 0.000 0.664 254 V HN 0.564 nan 8.190 nan 0.000 0.453 255 L N 0.345 121.576 121.223 0.014 0.000 2.127 255 L HA -0.191 4.418 4.340 0.448 0.000 0.211 255 L C 2.694 179.788 176.870 0.373 0.000 1.089 255 L CA 1.602 56.576 54.840 0.223 0.000 0.757 255 L CB -0.834 41.328 42.059 0.172 0.000 0.899 255 L HN 0.393 nan 8.230 nan 0.000 0.434 256 A N 0.037 122.956 122.820 0.165 0.000 1.897 256 A HA -0.054 4.535 4.320 0.448 0.000 0.215 256 A C 2.572 180.183 177.584 0.044 0.000 1.181 256 A CA 1.405 53.495 52.037 0.087 0.000 0.620 256 A CB -0.546 18.480 19.000 0.043 0.000 0.821 256 A HN 0.368 nan 8.150 nan 0.000 0.443 257 A N 0.051 122.888 122.820 0.028 0.000 1.902 257 A HA 0.136 4.725 4.320 0.448 0.000 0.217 257 A C 2.491 180.082 177.584 0.013 0.000 1.181 257 A CA 2.115 54.151 52.037 -0.002 0.000 0.623 257 A CB -0.999 17.981 19.000 -0.033 0.000 0.818 257 A HN 1.031 nan 8.150 nan 0.000 0.443 258 A N -0.513 122.351 122.820 0.072 0.000 1.902 258 A HA -0.041 4.548 4.320 0.448 0.000 0.217 258 A C 2.197 179.798 177.584 0.028 0.000 1.181 258 A CA 1.513 53.621 52.037 0.117 0.000 0.623 258 A CB -0.543 18.635 19.000 0.297 0.000 0.818 258 A HN 0.471 nan 8.150 nan 0.000 0.443 259 L N -1.027 120.156 121.223 -0.068 0.000 2.109 259 L HA -0.169 4.440 4.340 0.448 0.000 0.207 259 L C 2.557 179.345 176.870 -0.137 0.000 1.086 259 L CA 1.352 56.007 54.840 -0.308 0.000 0.760 259 L CB -0.450 41.330 42.059 -0.464 0.000 0.910 259 L HN 0.475 nan 8.230 nan 0.000 0.437 260 E N 0.274 120.441 120.200 -0.056 0.000 2.086 260 E HA -0.294 4.325 4.350 0.448 0.000 0.200 260 E C 2.118 178.722 176.600 0.007 0.000 1.012 260 E CA 1.820 58.209 56.400 -0.019 0.000 0.812 260 E CB -0.178 29.513 29.700 -0.015 0.000 0.743 260 E HN 0.465 nan 8.360 nan 0.000 0.453 261 I N 0.147 120.731 120.570 0.022 0.000 2.179 261 I HA -0.315 4.124 4.170 0.448 0.000 0.242 261 I C 2.475 178.707 176.117 0.192 0.000 1.088 261 I CA 1.170 62.539 61.300 0.114 0.000 1.357 261 I CB -0.223 37.814 38.000 0.062 0.000 1.051 261 I HN 0.159 nan 8.210 nan 0.000 0.409 262 M N -0.171 119.453 119.600 0.040 0.000 2.117 262 M HA -0.188 4.561 4.480 0.448 0.000 0.262 262 M C 2.403 178.803 176.300 0.166 0.000 1.065 262 M CA 1.537 56.844 55.300 0.011 0.000 1.114 262 M CB -0.393 31.975 32.600 -0.388 0.000 1.361 262 M HN 0.078 nan 8.290 nan 0.000 0.408 263 V N 0.621 120.623 119.914 0.147 0.000 2.287 263 V HA -0.329 4.059 4.120 0.448 0.000 0.248 263 V C 2.333 178.487 176.094 0.101 0.000 1.053 263 V CA 2.076 64.498 62.300 0.204 0.000 1.027 263 V CB -0.751 31.147 31.823 0.124 0.000 0.646 263 V HN 0.483 nan 8.190 nan 0.000 0.447 264 K N -0.721 119.692 120.400 0.020 0.000 2.097 264 K HA -0.166 4.423 4.320 0.448 0.000 0.206 264 K C 1.714 178.137 176.600 -0.296 0.000 1.049 264 K CA 1.845 58.027 56.287 -0.176 0.000 0.933 264 K CB -0.157 32.160 32.500 -0.305 0.000 0.717 264 K HN 0.464 nan 8.250 nan 0.000 0.442 265 F N 0.889 120.865 119.950 0.044 0.000 2.727 265 F HA 0.098 4.894 4.527 0.449 0.000 0.302 265 F C 0.967 176.809 175.800 0.071 0.000 1.097 265 F CA -0.331 57.697 58.000 0.046 0.000 1.330 265 F CB 0.227 39.246 39.000 0.030 0.000 1.084 265 F HN -0.064 nan 8.300 nan 0.000 0.578 266 S N -0.481 115.349 115.700 0.216 0.000 2.600 266 S HA 0.078 4.817 4.470 0.448 0.000 0.265 266 S C 1.488 176.158 174.600 0.117 0.000 1.325 266 S CA -0.060 58.248 58.200 0.180 0.000 1.002 266 S CB 1.226 64.545 63.200 0.198 0.000 0.921 266 S HN 0.247 nan 8.310 nan 0.000 0.554 267 S N -0.143 115.615 115.700 0.097 0.000 2.481 267 S HA 0.056 4.795 4.470 0.448 0.000 0.231 267 S C 0.194 174.856 174.600 0.103 0.000 0.996 267 S CA 0.334 58.594 58.200 0.100 0.000 0.942 267 S CB -0.588 62.676 63.200 0.107 0.000 0.768 267 S HN 0.828 nan 8.310 nan 0.000 0.520 268 E N 0.946 121.197 120.200 0.085 0.000 3.352 268 E HA 0.295 4.914 4.350 0.448 0.000 0.254 268 E C -2.476 174.123 176.600 -0.002 0.000 1.229 268 E CA -1.719 54.719 56.400 0.064 0.000 0.949 268 E CB 1.602 31.282 29.700 -0.033 0.000 1.373 268 E HN 0.141 nan 8.360 nan 0.000 0.392 269 P HA -0.281 nan 4.420 nan 0.000 0.217 269 P C 1.220 178.543 177.300 0.038 0.000 1.151 269 P CA 1.366 64.504 63.100 0.064 0.000 0.849 269 P CB 0.041 31.778 31.700 0.062 0.000 0.787 270 H N -1.171 117.865 119.070 -0.058 0.000 2.423 270 H HA 0.009 4.834 4.556 0.449 0.000 0.297 270 H C 1.756 177.004 175.328 -0.134 0.000 1.075 270 H CA 1.036 57.035 56.048 -0.082 0.000 1.342 270 H CB -1.272 28.443 29.762 -0.079 0.000 1.395 270 H HN 0.179 nan 8.280 nan 0.000 0.530 271 L N 0.335 121.125 121.223 -0.722 0.000 2.162 271 L HA 0.134 4.743 4.340 0.448 0.000 0.205 271 L C 3.052 179.696 176.870 -0.376 0.000 1.086 271 L CA 0.721 55.131 54.840 -0.716 0.000 0.778 271 L CB -0.473 40.879 42.059 -1.178 0.000 0.928 271 L HN 0.314 nan 8.230 nan 0.000 0.446 272 A N -0.592 122.109 122.820 -0.199 0.000 1.969 272 A HA -0.220 4.369 4.320 0.448 0.000 0.218 272 A C 2.259 179.805 177.584 -0.063 0.000 1.169 272 A CA 1.165 53.103 52.037 -0.165 0.000 0.635 272 A CB -0.405 18.485 19.000 -0.183 0.000 0.810 272 A HN 0.314 nan 8.150 nan 0.000 0.445 273 Q N 0.185 119.966 119.800 -0.031 0.000 2.112 273 Q HA -0.149 4.459 4.340 0.448 0.000 0.206 273 Q C 2.204 178.198 176.000 -0.010 0.000 0.987 273 Q CA 2.046 57.851 55.803 0.002 0.000 0.858 273 Q CB -0.701 28.033 28.738 -0.008 0.000 0.905 273 Q HN 0.451 nan 8.270 nan 0.000 0.420 274 V N -0.176 119.707 119.914 -0.050 0.000 2.295 274 V HA -0.232 4.157 4.120 0.448 0.000 0.246 274 V C 2.554 178.645 176.094 -0.005 0.000 1.049 274 V CA 1.603 63.879 62.300 -0.040 0.000 1.024 274 V CB -0.772 31.001 31.823 -0.083 0.000 0.648 274 V HN 0.119 nan 8.190 nan 0.000 0.447 275 V N 0.473 120.388 119.914 0.002 0.000 2.343 275 V HA -0.267 4.122 4.120 0.448 0.000 0.247 275 V C 2.731 178.862 176.094 0.061 0.000 1.051 275 V CA 2.023 64.343 62.300 0.033 0.000 1.036 275 V CB -1.252 30.558 31.823 -0.021 0.000 0.654 275 V HN 0.556 nan 8.190 nan 0.000 0.451 276 A N 1.006 123.878 122.820 0.087 0.000 1.877 276 A HA -0.261 4.328 4.320 0.448 0.000 0.216 276 A C 2.245 179.821 177.584 -0.014 0.000 1.186 276 A CA 1.916 53.977 52.037 0.040 0.000 0.620 276 A CB -0.532 18.503 19.000 0.058 0.000 0.822 276 A HN 0.780 nan 8.150 nan 0.000 0.443 277 E N -0.426 119.781 120.200 0.011 0.000 2.153 277 E HA -0.226 4.393 4.350 0.448 0.000 0.194 277 E C 0.922 177.545 176.600 0.039 0.000 0.988 277 E CA 1.273 57.684 56.400 0.018 0.000 0.811 277 E CB -0.466 29.242 29.700 0.015 0.000 0.746 277 E HN 0.480 nan 8.360 nan 0.000 0.466 278 D N 1.189 121.615 120.400 0.044 0.000 2.144 278 D HA -0.062 4.847 4.640 0.448 0.000 0.200 278 D C 2.148 178.512 176.300 0.107 0.000 0.978 278 D CA 0.782 54.822 54.000 0.067 0.000 0.833 278 D CB -0.090 40.745 40.800 0.058 0.000 0.961 278 D HN 0.247 nan 8.370 nan 0.000 0.470 279 L N -0.016 121.262 121.223 0.090 0.000 2.109 279 L HA -0.101 4.508 4.340 0.448 0.000 0.207 279 L C 2.178 179.164 176.870 0.193 0.000 1.086 279 L CA 0.361 55.287 54.840 0.144 0.000 0.760 279 L CB -0.108 41.938 42.059 -0.022 0.000 0.910 279 L HN 0.072 nan 8.230 nan 0.000 0.437 280 L N -0.541 120.752 121.223 0.117 0.000 2.179 280 L HA 0.033 4.642 4.340 0.448 0.000 0.208 280 L C 1.596 178.547 176.870 0.136 0.000 1.096 280 L CA 0.883 55.813 54.840 0.151 0.000 0.779 280 L CB -0.820 41.294 42.059 0.092 0.000 0.922 280 L HN 0.126 nan 8.230 nan 0.000 0.443 281 S N 0.374 116.143 115.700 0.114 0.000 2.554 281 S HA 0.011 4.750 4.470 0.448 0.000 0.290 281 S C -2.090 172.590 174.600 0.133 0.000 1.309 281 S CA -0.948 57.315 58.200 0.104 0.000 1.047 281 S CB 0.269 63.524 63.200 0.092 0.000 0.828 281 S HN 0.014 nan 8.310 nan 0.000 0.509 282 P HA 0.073 nan 4.420 nan 0.000 0.261 282 P C -0.948 176.447 177.300 0.158 0.000 1.183 282 P CA 0.162 63.337 63.100 0.124 0.000 0.761 282 P CB 0.284 32.037 31.700 0.088 0.000 0.785 283 S N 2.137 117.963 115.700 0.210 0.000 2.505 283 S HA 0.177 4.916 4.470 0.448 0.000 0.276 283 S C 0.288 175.017 174.600 0.215 0.000 1.274 283 S CA -0.645 57.737 58.200 0.302 0.000 1.053 283 S CB 0.263 63.712 63.200 0.415 0.000 0.919 283 S HN 0.159 nan 8.310 nan 0.000 0.490 284 V N 4.810 124.854 119.914 0.216 0.000 2.439 284 V HA 0.262 4.651 4.120 0.448 0.000 0.271 284 V C 0.233 176.401 176.094 0.124 0.000 1.040 284 V CA -0.340 62.021 62.300 0.101 0.000 1.002 284 V CB 0.739 32.576 31.823 0.024 0.000 1.000 284 V HN 0.670 nan 8.190 nan 0.000 0.477 285 V N 4.033 123.936 119.914 -0.017 0.000 2.444 285 V HA 0.545 4.934 4.120 0.448 0.000 0.294 285 V C -0.474 175.549 176.094 -0.119 0.000 1.022 285 V CA -0.610 61.621 62.300 -0.115 0.000 0.850 285 V CB 1.862 33.405 31.823 -0.467 0.000 0.992 285 V HN 0.828 nan 8.190 nan 0.000 0.426 286 D N 4.521 124.871 120.400 -0.084 0.000 2.365 286 D HA 0.203 5.111 4.640 0.448 0.000 0.237 286 D C 0.913 177.152 176.300 -0.102 0.000 1.190 286 D CA 0.241 54.198 54.000 -0.071 0.000 0.867 286 D CB 1.815 42.610 40.800 -0.009 0.000 1.050 286 D HN 0.768 nan 8.370 nan 0.000 0.491 287 V N 1.883 121.716 119.914 -0.134 0.000 3.596 287 V HA 0.504 4.893 4.120 0.448 0.000 0.289 287 V C 1.184 177.184 176.094 -0.156 0.000 1.336 287 V CA 0.732 62.945 62.300 -0.145 0.000 1.137 287 V CB 0.062 31.786 31.823 -0.166 0.000 0.966 287 V HN 0.714 nan 8.190 nan 0.000 0.428 288 G N 0.778 109.479 108.800 -0.166 0.000 2.698 288 G HA2 -0.229 4.000 3.960 0.448 0.000 0.200 288 G HA3 -0.229 4.000 3.960 0.448 0.000 0.200 288 G C 0.429 175.179 174.900 -0.251 0.000 2.083 288 G CA 0.308 45.297 45.100 -0.184 0.000 1.629 288 G HN 0.389 nan 8.290 nan 0.000 0.565 289 D N 0.678 120.833 120.400 -0.409 0.000 2.305 289 D HA 0.326 5.235 4.640 0.448 0.000 0.206 289 D C 0.241 176.084 176.300 -0.763 0.000 0.974 289 D CA 0.744 54.366 54.000 -0.631 0.000 0.871 289 D CB 0.191 40.456 40.800 -0.890 0.000 0.947 289 D HN 0.226 nan 8.370 nan 0.000 0.516 290 F N 0.413 120.222 119.950 -0.235 0.000 2.563 290 F HA 0.407 5.202 4.527 0.448 0.000 0.316 290 F C 0.405 176.084 175.800 -0.202 0.000 1.076 290 F CA -1.172 56.689 58.000 -0.232 0.000 0.921 290 F CB 1.448 40.241 39.000 -0.345 0.000 1.209 290 F HN -0.574 nan 8.300 nan 0.000 0.462 291 K N 3.501 123.942 120.400 0.068 0.000 2.227 291 K HA 0.651 5.240 4.320 0.448 0.000 0.280 291 K C -0.590 176.007 176.600 -0.005 0.000 1.041 291 K CA -0.427 55.859 56.287 -0.002 0.000 0.905 291 K CB 1.255 33.743 32.500 -0.021 0.000 1.068 291 K HN 0.638 nan 8.250 nan 0.000 0.470 292 I N -1.922 118.626 120.570 -0.037 0.000 2.910 292 I HA 0.493 4.932 4.170 0.448 0.000 0.310 292 I C -0.471 175.636 176.117 -0.017 0.000 1.043 292 I CA -0.758 60.523 61.300 -0.031 0.000 1.053 292 I CB 2.235 40.226 38.000 -0.015 0.000 1.242 292 I HN 0.297 nan 8.210 nan 0.000 0.452 293 S N 4.481 120.183 115.700 0.004 0.000 2.422 293 S HA 0.587 5.325 4.470 0.448 0.000 0.308 293 S C -0.507 174.123 174.600 0.049 0.000 1.097 293 S CA -0.705 57.514 58.200 0.031 0.000 1.099 293 S CB 0.325 63.545 63.200 0.032 0.000 0.976 293 S HN 0.436 nan 8.310 nan 0.000 0.471 294 I N 5.830 126.446 120.570 0.077 0.000 2.328 294 I HA 0.268 4.707 4.170 0.448 0.000 0.287 294 I C 0.563 176.781 176.117 0.169 0.000 1.012 294 I CA -0.533 60.847 61.300 0.133 0.000 1.195 294 I CB 1.056 39.160 38.000 0.173 0.000 1.350 294 I HN 0.745 nan 8.210 nan 0.000 0.464 295 N N 4.036 122.819 118.700 0.137 0.000 2.280 295 N HA 0.066 5.075 4.740 0.448 0.000 0.192 295 N C 0.237 175.813 175.510 0.110 0.000 1.109 295 N CA 0.198 53.316 53.050 0.114 0.000 0.855 295 N CB 0.604 39.137 38.487 0.077 0.000 0.974 295 N HN 0.405 nan 8.380 nan 0.000 0.482 296 E N -0.553 119.733 120.200 0.143 0.000 2.410 296 E HA 0.622 5.241 4.350 0.448 0.000 0.269 296 E C 0.261 176.961 176.600 0.168 0.000 0.937 296 E CA -0.240 56.221 56.400 0.101 0.000 0.793 296 E CB 2.039 31.768 29.700 0.049 0.000 1.314 296 E HN 0.240 nan 8.360 nan 0.000 0.447 297 G N 0.072 108.880 108.800 0.015 0.000 2.757 297 G HA2 -0.200 4.029 3.960 0.448 0.000 0.638 297 G HA3 -0.200 4.029 3.960 0.448 0.000 0.638 297 G C -1.266 173.559 174.900 -0.124 0.000 1.344 297 G CA -0.295 44.770 45.100 -0.058 0.000 0.855 297 G HN 0.387 nan 8.290 nan 0.000 0.537 298 L N 1.506 122.592 121.223 -0.229 0.000 2.282 298 L HA 0.668 5.276 4.340 0.448 0.000 0.288 298 L C -1.921 174.591 176.870 -0.598 0.000 1.033 298 L CA -1.945 52.641 54.840 -0.423 0.000 0.807 298 L CB 1.452 43.217 42.059 -0.489 0.000 1.209 298 L HN 0.371 nan 8.230 nan 0.000 0.423 299 P HA -0.007 nan 4.420 nan 0.000 0.251 299 P C -1.122 175.529 177.300 -1.081 0.000 1.154 299 P CA 0.549 62.626 63.100 -1.706 0.000 0.805 299 P CB 0.097 31.270 31.700 -0.878 0.000 0.759 300 S N 2.533 117.460 115.700 -1.289 0.000 2.554 300 S HA 0.566 5.305 4.470 0.448 0.000 0.278 300 S C 1.294 175.902 174.600 0.014 0.000 1.242 300 S CA 0.185 58.192 58.200 -0.320 0.000 1.051 300 S CB 1.237 64.441 63.200 0.007 0.000 0.986 300 S HN 0.776 nan 8.310 nan 0.000 0.502 301 G N 0.835 109.678 108.800 0.071 0.000 2.137 301 G HA2 -0.207 4.022 3.960 0.448 0.000 0.237 301 G HA3 -0.207 4.022 3.960 0.448 0.000 0.237 301 G C -0.173 174.820 174.900 0.153 0.000 1.002 301 G CA -0.092 45.090 45.100 0.137 0.000 0.702 301 G HN 0.746 nan 8.290 nan 0.000 0.515 302 V N 2.219 122.212 119.914 0.132 0.000 2.370 302 V HA 0.500 4.888 4.120 0.448 0.000 0.283 302 V C -1.010 175.175 176.094 0.151 0.000 1.023 302 V CA -1.652 60.753 62.300 0.174 0.000 0.857 302 V CB 1.514 33.470 31.823 0.222 0.000 0.985 302 V HN 0.236 nan 8.190 nan 0.000 0.443 303 P HA 0.038 nan 4.420 nan 0.000 0.270 303 P C 0.800 178.189 177.300 0.147 0.000 1.227 303 P CA 0.193 63.375 63.100 0.137 0.000 0.788 303 P CB 0.370 32.145 31.700 0.125 0.000 0.926 304 C N -0.246 119.133 119.300 0.131 0.000 4.400 304 C HA -0.141 4.588 4.460 0.448 0.000 0.275 304 C C 1.528 176.615 174.990 0.163 0.000 1.391 304 C CA 1.615 60.708 59.018 0.126 0.000 1.816 304 C CB -3.262 24.552 27.740 0.123 0.000 1.404 304 C HN 0.765 nan 8.230 nan 0.000 0.754 305 T N -0.112 114.548 114.554 0.176 0.000 2.985 305 T HA 0.179 4.798 4.350 0.448 0.000 0.254 305 T C 1.644 176.430 174.700 0.143 0.000 1.021 305 T CA 1.313 63.553 62.100 0.234 0.000 0.957 305 T CB -0.092 68.893 68.868 0.196 0.000 1.047 305 T HN 1.090 nan 8.240 nan 0.000 0.511 306 S N 0.906 116.663 115.700 0.095 0.000 2.402 306 S HA -0.109 4.630 4.470 0.448 0.000 0.229 306 S C 1.855 176.461 174.600 0.010 0.000 1.021 306 S CA 0.791 59.019 58.200 0.048 0.000 0.974 306 S CB -0.284 62.949 63.200 0.056 0.000 0.800 306 S HN 0.396 nan 8.310 nan 0.000 0.484 307 Q N 0.136 119.954 119.800 0.029 0.000 2.083 307 Q HA 0.068 4.677 4.340 0.448 0.000 0.198 307 Q C 1.686 177.761 176.000 0.125 0.000 0.969 307 Q CA 1.328 57.152 55.803 0.034 0.000 0.838 307 Q CB -0.545 28.198 28.738 0.009 0.000 0.900 307 Q HN 0.756 nan 8.270 nan 0.000 0.436 308 W N 2.007 123.257 121.300 -0.083 0.000 2.333 308 W HA -0.211 4.718 4.660 0.449 0.000 0.316 308 W C 1.796 178.305 176.519 -0.016 0.000 1.215 308 W CA 1.846 59.138 57.345 -0.089 0.000 1.278 308 W CB -0.934 28.450 29.460 -0.128 0.000 1.154 308 W HN 0.169 nan 8.180 nan 0.000 0.486 309 N N -0.064 118.616 118.700 -0.033 0.000 2.069 309 N HA -0.172 4.836 4.740 0.448 0.000 0.191 309 N C 1.893 177.431 175.510 0.046 0.000 1.031 309 N CA 2.378 55.378 53.050 -0.084 0.000 0.852 309 N CB -0.712 37.746 38.487 -0.049 0.000 1.018 309 N HN 0.102 nan 8.380 nan 0.000 0.423 310 S N 0.289 116.019 115.700 0.051 0.000 2.370 310 S HA -0.047 4.692 4.470 0.448 0.000 0.226 310 S C 2.058 176.716 174.600 0.096 0.000 1.033 310 S CA 0.909 59.145 58.200 0.061 0.000 1.011 310 S CB -0.221 63.025 63.200 0.076 0.000 0.852 310 S HN 0.361 nan 8.310 nan 0.000 0.457 311 I N 1.639 122.314 120.570 0.176 0.000 2.315 311 I HA -0.187 4.252 4.170 0.448 0.000 0.248 311 I C 2.681 178.872 176.117 0.123 0.000 1.117 311 I CA 0.991 62.432 61.300 0.235 0.000 1.404 311 I CB -0.492 37.622 38.000 0.190 0.000 1.071 311 I HN 0.263 nan 8.210 nan 0.000 0.419 312 A N -0.076 122.796 122.820 0.086 0.000 1.902 312 A HA -0.301 4.288 4.320 0.448 0.000 0.217 312 A C 2.197 179.806 177.584 0.043 0.000 1.181 312 A CA 1.956 54.008 52.037 0.026 0.000 0.623 312 A CB -1.118 17.855 19.000 -0.045 0.000 0.818 312 A HN 0.533 nan 8.150 nan 0.000 0.443 313 H N -2.929 116.100 119.070 -0.068 0.000 2.357 313 H HA -0.189 4.635 4.556 0.447 0.000 0.301 313 H C 1.928 176.844 175.328 -0.686 0.000 1.082 313 H CA 1.337 57.230 56.048 -0.258 0.000 1.342 313 H CB -0.142 29.299 29.762 -0.536 0.000 1.389 313 H HN 0.681 nan 8.280 nan 0.000 0.511 314 W N 1.502 122.261 121.300 -0.902 0.000 2.335 314 W HA -0.207 4.722 4.660 0.449 0.000 0.311 314 W C 1.848 178.225 176.519 -0.236 0.000 1.213 314 W CA 1.316 58.242 57.345 -0.698 0.000 1.274 314 W CB -0.872 28.470 29.460 -0.196 0.000 1.148 314 W HN 0.269 nan 8.180 nan 0.000 0.498 315 L N -0.217 121.017 121.223 0.019 0.000 2.046 315 L HA -0.252 4.357 4.340 0.448 0.000 0.208 315 L C 2.668 179.527 176.870 -0.017 0.000 1.077 315 L CA 1.231 56.038 54.840 -0.056 0.000 0.747 315 L CB -1.003 40.998 42.059 -0.096 0.000 0.896 315 L HN -0.090 nan 8.230 nan 0.000 0.432 316 L N -1.070 120.140 121.223 -0.022 0.000 2.046 316 L HA -0.200 4.409 4.340 0.448 0.000 0.208 316 L C 2.589 179.554 176.870 0.159 0.000 1.077 316 L CA 1.420 56.269 54.840 0.015 0.000 0.747 316 L CB -0.740 41.303 42.059 -0.027 0.000 0.896 316 L HN 0.252 nan 8.230 nan 0.000 0.432 317 T N 0.093 114.730 114.554 0.139 0.000 2.746 317 T HA -0.162 4.457 4.350 0.448 0.000 0.267 317 T C 1.964 176.765 174.700 0.168 0.000 1.039 317 T CA 1.186 63.383 62.100 0.162 0.000 1.142 317 T CB -0.215 68.677 68.868 0.041 0.000 0.866 317 T HN 0.174 nan 8.240 nan 0.000 0.444 318 L N 0.402 121.730 121.223 0.175 0.000 2.017 318 L HA -0.138 4.471 4.340 0.448 0.000 0.208 318 L C 2.933 179.917 176.870 0.190 0.000 1.073 318 L CA 1.100 56.082 54.840 0.235 0.000 0.745 318 L CB -0.643 41.548 42.059 0.220 0.000 0.894 318 L HN 0.396 nan 8.230 nan 0.000 0.432 319 C N -0.453 118.940 119.300 0.154 0.000 2.413 319 C HA -0.182 4.547 4.460 0.448 0.000 0.276 319 C C 3.117 178.268 174.990 0.268 0.000 1.236 319 C CA 0.781 59.901 59.018 0.170 0.000 1.735 319 C CB -1.121 26.663 27.740 0.072 0.000 2.031 319 C HN 0.636 nan 8.230 nan 0.000 0.474 320 A N 0.200 123.214 122.820 0.323 0.000 1.898 320 A HA -0.057 4.532 4.320 0.448 0.000 0.216 320 A C 2.140 179.806 177.584 0.136 0.000 1.181 320 A CA 1.371 53.532 52.037 0.207 0.000 0.620 320 A CB -0.594 18.505 19.000 0.164 0.000 0.819 320 A HN 0.603 nan 8.150 nan 0.000 0.442 321 L N -0.797 120.536 121.223 0.184 0.000 2.017 321 L HA -0.161 4.448 4.340 0.448 0.000 0.208 321 L C 2.947 179.901 176.870 0.141 0.000 1.073 321 L CA 1.585 56.532 54.840 0.177 0.000 0.745 321 L CB -0.619 41.596 42.059 0.259 0.000 0.894 321 L HN 0.516 nan 8.230 nan 0.000 0.432 322 S N -0.218 115.572 115.700 0.151 0.000 2.359 322 S HA -0.233 4.506 4.470 0.448 0.000 0.224 322 S C 1.852 176.506 174.600 0.091 0.000 1.035 322 S CA 1.687 59.958 58.200 0.118 0.000 1.018 322 S CB -0.156 63.113 63.200 0.116 0.000 0.876 322 S HN 0.418 nan 8.310 nan 0.000 0.448 323 E N -0.071 120.188 120.200 0.098 0.000 2.077 323 E HA -0.075 4.544 4.350 0.448 0.000 0.193 323 E C 2.046 178.669 176.600 0.038 0.000 0.989 323 E CA 1.331 57.773 56.400 0.071 0.000 0.800 323 E CB -0.226 29.528 29.700 0.090 0.000 0.746 323 E HN 0.382 nan 8.360 nan 0.000 0.452 324 V N 0.572 120.504 119.914 0.028 0.000 3.141 324 V HA -0.113 4.276 4.120 0.448 0.000 0.265 324 V C 1.882 177.984 176.094 0.012 0.000 1.126 324 V CA 1.561 63.862 62.300 0.003 0.000 1.141 324 V CB 0.136 31.948 31.823 -0.017 0.000 0.743 324 V HN 0.271 nan 8.190 nan 0.000 0.492 325 T N -1.664 112.910 114.554 0.033 0.000 2.954 325 T HA 0.133 4.752 4.350 0.448 0.000 0.252 325 T C 0.979 175.701 174.700 0.037 0.000 0.983 325 T CA 0.145 62.267 62.100 0.037 0.000 0.941 325 T CB -0.163 68.742 68.868 0.061 0.000 1.141 325 T HN 0.501 nan 8.240 nan 0.000 0.500 326 N N 1.255 119.979 118.700 0.040 0.000 2.721 326 N HA -0.143 4.866 4.740 0.448 0.000 0.249 326 N C -0.916 174.620 175.510 0.043 0.000 1.072 326 N CA 0.319 53.392 53.050 0.038 0.000 0.710 326 N CB -0.974 37.529 38.487 0.027 0.000 0.993 326 N HN 0.446 nan 8.380 nan 0.000 0.547 327 L N 0.896 122.153 121.223 0.055 0.000 2.346 327 L HA 0.379 4.988 4.340 0.448 0.000 0.274 327 L C 0.821 177.732 176.870 0.068 0.000 1.007 327 L CA -0.803 54.072 54.840 0.059 0.000 0.818 327 L CB 1.820 43.920 42.059 0.069 0.000 1.284 327 L HN 0.135 nan 8.230 nan 0.000 0.424 328 S N 1.289 117.026 115.700 0.061 0.000 2.573 328 S HA 0.147 4.886 4.470 0.448 0.000 0.277 328 S C -1.941 172.709 174.600 0.083 0.000 1.346 328 S CA -0.813 57.424 58.200 0.062 0.000 1.034 328 S CB 0.742 63.972 63.200 0.049 0.000 0.879 328 S HN 0.440 nan 8.310 nan 0.000 0.528 329 P HA -0.113 nan 4.420 nan 0.000 0.216 329 P C 0.883 178.253 177.300 0.116 0.000 1.150 329 P CA 1.293 64.463 63.100 0.115 0.000 0.843 329 P CB -0.027 31.723 31.700 0.083 0.000 0.787 330 D N -0.851 119.597 120.400 0.080 0.000 2.116 330 D HA -0.157 4.752 4.640 0.448 0.000 0.193 330 D C 1.933 178.279 176.300 0.075 0.000 0.998 330 D CA 1.091 55.134 54.000 0.072 0.000 0.836 330 D CB -0.594 40.236 40.800 0.050 0.000 0.951 330 D HN 0.059 nan 8.370 nan 0.000 0.449 331 I N 1.208 121.822 120.570 0.073 0.000 2.179 331 I HA -0.206 4.233 4.170 0.448 0.000 0.242 331 I C 2.448 178.616 176.117 0.085 0.000 1.088 331 I CA 0.666 62.007 61.300 0.070 0.000 1.357 331 I CB -0.873 37.166 38.000 0.064 0.000 1.051 331 I HN 0.039 nan 8.210 nan 0.000 0.409 332 I N 0.564 121.203 120.570 0.115 0.000 2.118 332 I HA -0.327 4.112 4.170 0.448 0.000 0.241 332 I C 2.629 178.817 176.117 0.118 0.000 1.070 332 I CA 1.626 63.017 61.300 0.153 0.000 1.327 332 I CB -1.340 36.799 38.000 0.232 0.000 1.034 332 I HN 0.299 nan 8.210 nan 0.000 0.405 333 Q N 1.197 121.080 119.800 0.140 0.000 2.124 333 Q HA -0.103 4.506 4.340 0.448 0.000 0.202 333 Q C 2.143 178.129 176.000 -0.023 0.000 0.977 333 Q CA 2.180 58.026 55.803 0.072 0.000 0.850 333 Q CB -0.337 28.514 28.738 0.189 0.000 0.901 333 Q HN 0.488 nan 8.270 nan 0.000 0.429 334 A N -0.135 122.700 122.820 0.026 0.000 2.121 334 A HA -0.074 4.515 4.320 0.448 0.000 0.218 334 A C 1.275 178.880 177.584 0.035 0.000 1.154 334 A CA 1.303 53.354 52.037 0.024 0.000 0.679 334 A CB -0.149 18.874 19.000 0.038 0.000 0.795 334 A HN 0.448 nan 8.150 nan 0.000 0.458 335 N N -0.599 118.119 118.700 0.030 0.000 2.197 335 N HA 0.158 5.167 4.740 0.448 0.000 0.228 335 N C -0.834 174.710 175.510 0.057 0.000 1.212 335 N CA 0.186 53.295 53.050 0.097 0.000 0.883 335 N CB 0.903 39.448 38.487 0.095 0.000 1.107 335 N HN 0.230 nan 8.380 nan 0.000 0.519 336 S N 0.494 116.052 115.700 -0.236 0.000 2.627 336 S HA 0.600 5.339 4.470 0.448 0.000 0.283 336 S C -1.181 172.743 174.600 -1.127 0.000 1.127 336 S CA -0.547 57.268 58.200 -0.643 0.000 0.863 336 S CB 2.664 65.558 63.200 -0.511 0.000 1.121 336 S HN 0.121 nan 8.310 nan 0.000 0.479 337 L N 2.188 122.576 121.223 -1.391 0.000 2.409 337 L HA 0.723 5.332 4.340 0.448 0.000 0.272 337 L C -2.013 174.214 176.870 -1.072 0.000 0.980 337 L CA -0.289 53.780 54.840 -1.285 0.000 0.826 337 L CB 0.823 42.084 42.059 -1.330 0.000 1.268 337 L HN 0.552 nan 8.230 nan 0.000 0.407 338 F N 1.782 121.291 119.950 -0.735 0.000 2.507 338 F HA 0.716 5.512 4.527 0.448 0.000 0.327 338 F C 0.339 175.625 175.800 -0.856 0.000 1.068 338 F CA -0.968 56.530 58.000 -0.838 0.000 0.965 338 F CB 2.177 40.477 39.000 -1.167 0.000 1.192 338 F HN 0.293 nan 8.300 nan 0.000 0.476 339 S N 1.673 116.959 115.700 -0.691 0.000 2.561 339 S HA 0.758 5.497 4.470 0.448 0.000 0.303 339 S C -1.525 172.546 174.600 -0.882 0.000 1.110 339 S CA -0.455 57.269 58.200 -0.793 0.000 1.034 339 S CB 0.648 63.241 63.200 -1.011 0.000 1.010 339 S HN 0.312 nan 8.310 nan 0.000 0.482 340 F N 2.236 122.100 119.950 -0.143 0.000 2.551 340 F HA 0.545 5.340 4.527 0.447 0.000 0.316 340 F C -0.681 175.237 175.800 0.198 0.000 1.089 340 F CA -1.047 56.909 58.000 -0.073 0.000 0.915 340 F CB 1.324 40.158 39.000 -0.277 0.000 1.186 340 F HN 0.524 nan 8.300 nan 0.000 0.456 341 Y N 1.916 122.374 120.300 0.263 0.000 2.359 341 Y HA 0.512 5.335 4.550 0.455 0.000 0.336 341 Y C 0.376 176.258 175.900 -0.030 0.000 1.098 341 Y CA -0.359 57.786 58.100 0.075 0.000 1.272 341 Y CB 1.022 39.420 38.460 -0.104 0.000 1.112 341 Y HN 0.879 nan 8.280 nan 0.000 0.481 342 G N 4.373 113.264 108.800 0.152 0.000 2.622 342 G HA2 -0.427 3.802 3.960 0.448 0.000 0.307 342 G HA3 -0.427 3.802 3.960 0.448 0.000 0.307 342 G C 0.770 175.516 174.900 -0.256 0.000 1.226 342 G CA 0.887 45.980 45.100 -0.012 0.000 0.997 342 G HN 0.753 nan 8.290 nan 0.000 0.551 343 D N 1.232 121.322 120.400 -0.517 0.000 2.363 343 D HA 0.126 5.035 4.640 0.448 0.000 0.220 343 D C 0.555 176.751 176.300 -0.172 0.000 0.994 343 D CA 0.913 54.351 54.000 -0.936 0.000 0.890 343 D CB -0.140 40.157 40.800 -0.838 0.000 0.906 343 D HN 0.345 nan 8.370 nan 0.000 0.530 344 D N 1.106 121.501 120.400 -0.008 0.000 2.304 344 D HA 0.189 5.098 4.640 0.448 0.000 0.250 344 D C -0.109 176.368 176.300 0.294 0.000 1.107 344 D CA -0.101 53.964 54.000 0.109 0.000 0.885 344 D CB 0.946 41.685 40.800 -0.103 0.000 1.192 344 D HN 0.448 nan 8.370 nan 0.000 0.436 345 E N 2.388 122.786 120.200 0.329 0.000 2.383 345 E HA 0.594 5.213 4.350 0.448 0.000 0.275 345 E C -1.007 175.626 176.600 0.055 0.000 0.918 345 E CA -0.881 55.633 56.400 0.190 0.000 0.764 345 E CB 1.528 31.338 29.700 0.184 0.000 1.252 345 E HN 0.283 nan 8.360 nan 0.000 0.449 346 I N 1.886 122.290 120.570 -0.277 0.000 2.533 346 I HA 0.340 4.779 4.170 0.448 0.000 0.290 346 I C -1.036 174.899 176.117 -0.304 0.000 1.056 346 I CA -1.324 59.773 61.300 -0.340 0.000 1.057 346 I CB 2.217 39.864 38.000 -0.587 0.000 1.240 346 I HN 0.386 nan 8.210 nan 0.000 0.423 347 V N 4.849 124.549 119.914 -0.355 0.000 2.378 347 V HA 0.404 4.793 4.120 0.448 0.000 0.288 347 V C -0.083 175.918 176.094 -0.156 0.000 1.016 347 V CA -0.300 61.818 62.300 -0.303 0.000 0.840 347 V CB 1.700 33.047 31.823 -0.795 0.000 0.994 347 V HN 0.764 nan 8.190 nan 0.000 0.431 348 S N 3.033 118.702 115.700 -0.052 0.000 2.503 348 S HA 0.826 5.564 4.470 0.448 0.000 0.301 348 S C -0.227 174.211 174.600 -0.270 0.000 1.087 348 S CA -0.558 57.579 58.200 -0.105 0.000 1.042 348 S CB 2.023 65.237 63.200 0.024 0.000 1.043 348 S HN 0.838 nan 8.310 nan 0.000 0.489 349 T N 0.430 114.920 114.554 -0.107 0.000 2.885 349 T HA 0.310 4.929 4.350 0.448 0.000 0.322 349 T C -0.885 173.949 174.700 0.224 0.000 1.387 349 T CA -0.547 61.574 62.100 0.034 0.000 1.041 349 T CB 1.402 70.348 68.868 0.130 0.000 1.287 349 T HN 0.402 nan 8.240 nan 0.000 0.491 350 D N 1.767 122.335 120.400 0.280 0.000 2.349 350 D HA 0.238 5.147 4.640 0.448 0.000 0.215 350 D C 0.599 177.067 176.300 0.280 0.000 1.016 350 D CA 0.385 54.517 54.000 0.221 0.000 0.870 350 D CB 0.125 41.007 40.800 0.136 0.000 0.917 350 D HN 0.537 nan 8.370 nan 0.000 0.524 351 I N 1.417 122.140 120.570 0.256 0.000 2.416 351 I HA 0.002 4.441 4.170 0.448 0.000 0.288 351 I C 0.955 177.151 176.117 0.131 0.000 1.051 351 I CA -0.434 60.978 61.300 0.187 0.000 1.375 351 I CB 0.753 38.834 38.000 0.133 0.000 1.407 351 I HN -0.428 nan 8.210 nan 0.000 0.516 352 K N 7.567 128.004 120.400 0.062 0.000 2.402 352 K HA 0.304 4.893 4.320 0.448 0.000 0.285 352 K C -0.835 175.664 176.600 -0.169 0.000 1.054 352 K CA 0.132 56.306 56.287 -0.189 0.000 1.001 352 K CB 0.173 32.645 32.500 -0.048 0.000 0.946 352 K HN 0.484 nan 8.250 nan 0.000 0.473 353 L N 2.229 123.293 121.223 -0.265 0.000 2.333 353 L HA 0.307 4.916 4.340 0.448 0.000 0.269 353 L C 0.222 177.000 176.870 -0.153 0.000 1.010 353 L CA -1.053 53.700 54.840 -0.146 0.000 0.818 353 L CB 1.453 43.450 42.059 -0.103 0.000 1.306 353 L HN 0.428 nan 8.230 nan 0.000 0.430 354 D N 2.826 123.163 120.400 -0.105 0.000 2.347 354 D HA 0.187 5.096 4.640 0.448 0.000 0.235 354 D C -1.708 174.525 176.300 -0.112 0.000 1.149 354 D CA -2.018 51.924 54.000 -0.096 0.000 0.850 354 D CB 1.714 42.473 40.800 -0.068 0.000 1.061 354 D HN 0.197 nan 8.370 nan 0.000 0.487 355 P HA -0.125 nan 4.420 nan 0.000 0.219 355 P C 0.790 178.015 177.300 -0.124 0.000 1.150 355 P CA 1.014 64.028 63.100 -0.144 0.000 0.814 355 P CB 0.367 31.997 31.700 -0.117 0.000 0.787 356 E N 1.032 121.177 120.200 -0.092 0.000 2.107 356 E HA -0.110 4.509 4.350 0.448 0.000 0.191 356 E C 1.910 178.460 176.600 -0.083 0.000 0.982 356 E CA 0.818 57.170 56.400 -0.079 0.000 0.809 356 E CB -0.546 29.118 29.700 -0.060 0.000 0.756 356 E HN 0.316 nan 8.360 nan 0.000 0.459 357 K N 0.667 121.018 120.400 -0.080 0.000 2.097 357 K HA -0.121 4.468 4.320 0.448 0.000 0.206 357 K C 2.263 178.803 176.600 -0.100 0.000 1.049 357 K CA 0.947 57.186 56.287 -0.079 0.000 0.933 357 K CB -0.179 32.283 32.500 -0.064 0.000 0.717 357 K HN 0.034 nan 8.250 nan 0.000 0.442 358 L N 1.242 122.396 121.223 -0.115 0.000 2.056 358 L HA -0.140 4.469 4.340 0.448 0.000 0.207 358 L C 2.011 178.797 176.870 -0.140 0.000 1.078 358 L CA 1.896 56.654 54.840 -0.136 0.000 0.749 358 L CB -0.702 41.239 42.059 -0.196 0.000 0.901 358 L HN 0.074 nan 8.230 nan 0.000 0.433 359 T N 0.060 114.533 114.554 -0.135 0.000 2.684 359 T HA -0.187 4.432 4.350 0.448 0.000 0.267 359 T C 1.910 176.553 174.700 -0.095 0.000 1.036 359 T CA 1.492 63.530 62.100 -0.104 0.000 1.148 359 T CB -0.640 68.172 68.868 -0.093 0.000 0.863 359 T HN 0.528 nan 8.240 nan 0.000 0.436 360 A N 1.421 124.180 122.820 -0.102 0.000 1.933 360 A HA -0.095 4.494 4.320 0.448 0.000 0.218 360 A C 2.203 179.693 177.584 -0.157 0.000 1.175 360 A CA 1.940 53.915 52.037 -0.104 0.000 0.628 360 A CB -0.467 18.482 19.000 -0.086 0.000 0.814 360 A HN 0.354 nan 8.150 nan 0.000 0.444 361 K N 0.169 120.445 120.400 -0.206 0.000 2.057 361 K HA 0.048 4.637 4.320 0.448 0.000 0.206 361 K C 1.722 177.973 176.600 -0.581 0.000 1.050 361 K CA 1.291 57.353 56.287 -0.375 0.000 0.935 361 K CB -0.624 31.682 32.500 -0.324 0.000 0.715 361 K HN 0.450 nan 8.250 nan 0.000 0.439 362 L N 0.320 121.349 121.223 -0.323 0.000 2.079 362 L HA -0.201 4.408 4.340 0.448 0.000 0.210 362 L C 2.251 179.050 176.870 -0.118 0.000 1.081 362 L CA 1.592 56.325 54.840 -0.178 0.000 0.752 362 L CB -0.305 41.789 42.059 0.059 0.000 0.896 362 L HN 0.156 nan 8.230 nan 0.000 0.433 363 K N -0.362 119.976 120.400 -0.104 0.000 2.155 363 K HA -0.177 4.412 4.320 0.448 0.000 0.203 363 K C 2.008 178.564 176.600 -0.073 0.000 1.052 363 K CA 0.852 57.103 56.287 -0.060 0.000 0.948 363 K CB 0.003 32.474 32.500 -0.049 0.000 0.728 363 K HN 0.258 nan 8.250 nan 0.000 0.448 364 E N 0.165 120.288 120.200 -0.129 0.000 2.085 364 E HA -0.207 4.412 4.350 0.448 0.000 0.194 364 E C 1.058 177.674 176.600 0.027 0.000 0.994 364 E CA 1.146 57.495 56.400 -0.084 0.000 0.801 364 E CB 0.014 29.631 29.700 -0.140 0.000 0.743 364 E HN 0.295 nan 8.360 nan 0.000 0.453 365 Y N -0.355 119.901 120.300 -0.073 0.000 2.716 365 Y HA 0.091 4.909 4.550 0.448 0.000 0.302 365 Y C 1.823 177.631 175.900 -0.152 0.000 1.160 365 Y CA 0.919 58.951 58.100 -0.113 0.000 1.362 365 Y CB -0.404 37.975 38.460 -0.134 0.000 0.988 365 Y HN 0.326 nan 8.280 nan 0.000 0.546 366 G N -0.556 108.249 108.800 0.008 0.000 2.175 366 G HA2 -0.266 3.963 3.960 0.448 0.000 0.244 366 G HA3 -0.266 3.963 3.960 0.448 0.000 0.244 366 G C 0.189 175.024 174.900 -0.110 0.000 0.982 366 G CA 0.106 45.164 45.100 -0.070 0.000 0.641 366 G HN 0.279 nan 8.290 nan 0.000 0.527 367 L N 0.326 121.497 121.223 -0.086 0.000 2.464 367 L HA 0.439 5.048 4.340 0.448 0.000 0.264 367 L C 0.606 177.509 176.870 0.056 0.000 1.199 367 L CA -0.293 54.502 54.840 -0.076 0.000 0.818 367 L CB 0.484 42.502 42.059 -0.067 0.000 1.102 367 L HN -0.087 nan 8.230 nan 0.000 0.473 368 K N 2.422 122.919 120.400 0.162 0.000 2.602 368 K HA 0.328 4.917 4.320 0.448 0.000 0.201 368 K C -2.541 174.196 176.600 0.227 0.000 1.070 368 K CA -1.648 54.734 56.287 0.158 0.000 1.026 368 K CB 0.651 33.207 32.500 0.093 0.000 1.534 368 K HN 0.258 nan 8.250 nan 0.000 0.560 369 P HA 0.026 nan 4.420 nan 0.000 0.271 369 P C -0.121 177.133 177.300 -0.076 0.000 1.216 369 P CA 0.177 63.228 63.100 -0.080 0.000 0.771 369 P CB 0.868 32.537 31.700 -0.051 0.000 0.864 370 T N 0.294 114.773 114.554 -0.125 0.000 2.906 370 T HA 0.500 5.119 4.350 0.448 0.000 0.295 370 T C 0.029 174.686 174.700 -0.072 0.000 1.075 370 T CA -1.211 60.850 62.100 -0.065 0.000 1.005 370 T CB 1.254 70.106 68.868 -0.027 0.000 1.136 370 T HN 0.198 nan 8.240 nan 0.000 0.498 371 R N 2.372 122.848 120.500 -0.040 0.000 2.449 371 R HA 0.221 4.830 4.340 0.448 0.000 0.296 371 R C -1.402 174.887 176.300 -0.019 0.000 1.047 371 R CA -1.532 54.553 56.100 -0.025 0.000 1.018 371 R CB 0.407 30.699 30.300 -0.013 0.000 0.962 371 R HN 0.538 nan 8.270 nan 0.000 0.428 372 P HA -0.167 nan 4.420 nan 0.000 0.228 372 P C -0.455 176.844 177.300 -0.001 0.000 1.151 372 P CA 1.248 64.343 63.100 -0.007 0.000 0.770 372 P CB 0.315 32.012 31.700 -0.005 0.000 0.786 373 D N 0.867 121.266 120.400 -0.001 0.000 2.714 373 D HA -0.001 4.908 4.640 0.448 0.000 0.259 373 D C 1.788 178.090 176.300 0.003 0.000 1.242 373 D CA 0.118 54.119 54.000 0.001 0.000 1.106 373 D CB -0.351 40.450 40.800 0.003 0.000 0.931 373 D HN 0.072 nan 8.370 nan 0.000 0.231 374 K N 0.953 121.354 120.400 0.002 0.000 2.217 374 K HA -0.025 4.564 4.320 0.448 0.000 0.202 374 K C 0.085 176.686 176.600 0.002 0.000 1.051 374 K CA 0.730 57.018 56.287 0.003 0.000 0.952 374 K CB -0.893 31.608 32.500 0.002 0.000 0.736 374 K HN 0.437 nan 8.250 nan 0.000 0.453 375 T N 1.195 115.748 114.554 -0.002 0.000 0.541 375 T HA -0.112 4.507 4.350 0.448 0.000 0.774 375 T C -0.776 173.920 174.700 -0.006 0.000 0.992 375 T CA 0.333 62.431 62.100 -0.003 0.000 4.077 375 T CB -0.591 68.278 68.868 0.002 0.000 2.303 375 T HN 0.494 nan 8.240 nan 0.000 0.398 376 E N -0.092 120.103 120.200 -0.009 0.000 7.423 376 E HA 0.100 4.719 4.350 0.448 0.000 0.390 376 E C 0.280 176.872 176.600 -0.014 0.000 0.628 376 E CA 2.193 58.587 56.400 -0.011 0.000 1.042 376 E CB -1.206 28.488 29.700 -0.009 0.000 0.940 376 E HN 2.082 nan 8.360 nan 0.000 0.271 377 G N 2.592 111.380 108.800 -0.019 0.000 2.361 377 G HA2 0.299 4.528 3.960 0.448 0.000 0.305 377 G HA3 0.299 4.528 3.960 0.448 0.000 0.305 377 G C -2.912 171.968 174.900 -0.033 0.000 1.367 377 G CA -0.375 44.711 45.100 -0.023 0.000 0.951 377 G HN 0.366 nan 8.290 nan 0.000 0.615 378 P HA 0.507 nan 4.420 nan 0.000 0.276 378 P C 0.491 177.754 177.300 -0.061 0.000 1.261 378 P CA -0.574 62.492 63.100 -0.056 0.000 0.800 378 P CB 0.618 32.281 31.700 -0.061 0.000 1.066 379 L N -0.025 121.144 121.223 -0.090 0.000 2.506 379 L HA 0.041 4.650 4.340 0.448 0.000 0.281 379 L C 0.323 177.153 176.870 -0.067 0.000 1.228 379 L CA -0.082 54.702 54.840 -0.093 0.000 0.850 379 L CB 0.029 41.980 42.059 -0.180 0.000 1.110 379 L HN 0.085 nan 8.230 nan 0.000 0.496 380 V N 4.836 124.742 119.914 -0.014 0.000 2.350 380 V HA 0.323 4.712 4.120 0.448 0.000 0.276 380 V C 0.304 176.441 176.094 0.072 0.000 1.028 380 V CA -0.289 62.022 62.300 0.019 0.000 0.860 380 V CB 1.291 33.132 31.823 0.031 0.000 0.990 380 V HN 0.428 nan 8.190 nan 0.000 0.453 381 I N 4.084 124.694 120.570 0.066 0.000 2.353 381 I HA 0.447 4.886 4.170 0.448 0.000 0.293 381 I C 0.408 176.632 176.117 0.178 0.000 0.992 381 I CA 0.266 61.654 61.300 0.147 0.000 1.268 381 I CB 1.707 39.753 38.000 0.076 0.000 1.387 381 I HN 0.620 nan 8.210 nan 0.000 0.478 382 S N 3.715 119.564 115.700 0.248 0.000 2.607 382 S HA 0.372 5.111 4.470 0.448 0.000 0.303 382 S C 0.368 175.168 174.600 0.333 0.000 1.086 382 S CA -0.548 57.797 58.200 0.242 0.000 0.995 382 S CB 1.671 64.982 63.200 0.185 0.000 1.084 382 S HN 0.689 nan 8.310 nan 0.000 0.507 383 E N 0.645 121.004 120.200 0.264 0.000 2.481 383 E HA 0.142 4.761 4.350 0.448 0.000 0.198 383 E C -0.832 175.916 176.600 0.246 0.000 1.027 383 E CA 0.039 56.572 56.400 0.222 0.000 0.900 383 E CB 0.424 30.196 29.700 0.119 0.000 0.993 383 E HN 0.465 nan 8.360 nan 0.000 0.482 384 D N 0.624 121.152 120.400 0.215 0.000 2.391 384 D HA 0.067 4.976 4.640 0.448 0.000 0.245 384 D C 0.350 176.636 176.300 -0.023 0.000 1.069 384 D CA -0.391 53.681 54.000 0.120 0.000 0.831 384 D CB 2.071 42.925 40.800 0.090 0.000 1.204 384 D HN -0.031 nan 8.370 nan 0.000 0.503 385 L N 4.483 125.552 121.223 -0.258 0.000 2.179 385 L HA 0.129 4.738 4.340 0.448 0.000 0.208 385 L C 0.811 177.596 176.870 -0.142 0.000 1.096 385 L CA 0.816 55.331 54.840 -0.541 0.000 0.779 385 L CB -0.561 40.964 42.059 -0.890 0.000 0.922 385 L HN 0.481 nan 8.230 nan 0.000 0.443 386 N N -0.095 118.681 118.700 0.126 0.000 2.359 386 N HA 0.063 5.072 4.740 0.448 0.000 0.261 386 N C 0.997 176.494 175.510 -0.022 0.000 1.267 386 N CA 1.063 54.171 53.050 0.097 0.000 0.864 386 N CB 0.188 38.702 38.487 0.046 0.000 1.063 386 N HN 0.541 nan 8.380 nan 0.000 0.474 387 G N 2.228 110.984 108.800 -0.074 0.000 2.259 387 G HA2 -0.238 3.991 3.960 0.448 0.000 0.217 387 G HA3 -0.238 3.991 3.960 0.448 0.000 0.217 387 G C -0.008 174.837 174.900 -0.092 0.000 1.001 387 G CA -0.263 44.791 45.100 -0.077 0.000 0.627 387 G HN 0.488 nan 8.290 nan 0.000 0.501 388 L N 1.667 122.817 121.223 -0.122 0.000 2.476 388 L HA 0.640 5.248 4.340 0.448 0.000 0.255 388 L C 0.846 177.623 176.870 -0.156 0.000 1.218 388 L CA 0.754 55.516 54.840 -0.129 0.000 0.819 388 L CB 0.876 42.837 42.059 -0.164 0.000 1.119 388 L HN 0.170 nan 8.230 nan 0.000 0.485 389 T N 1.480 115.976 114.554 -0.096 0.000 2.881 389 T HA 0.579 5.198 4.350 0.448 0.000 0.290 389 T C -1.337 173.396 174.700 0.055 0.000 1.000 389 T CA -0.248 61.818 62.100 -0.056 0.000 0.978 389 T CB 0.989 69.833 68.868 -0.040 0.000 0.997 389 T HN 0.259 nan 8.240 nan 0.000 0.443 390 F N 3.897 123.762 119.950 -0.143 0.000 2.630 390 F HA 0.445 5.244 4.527 0.454 0.000 0.325 390 F C -0.097 175.671 175.800 -0.053 0.000 1.184 390 F CA -1.282 56.666 58.000 -0.087 0.000 1.011 390 F CB 0.848 39.810 39.000 -0.063 0.000 1.268 390 F HN 0.553 nan 8.300 nan 0.000 0.480 391 L N 6.046 126.895 121.223 -0.623 0.000 3.717 391 L HA -0.351 4.258 4.340 0.448 0.000 0.411 391 L C 0.738 177.473 176.870 -0.226 0.000 1.233 391 L CA 0.939 55.482 54.840 -0.495 0.000 0.917 391 L CB -1.384 40.389 42.059 -0.477 0.000 1.902 391 L HN 0.931 nan 8.230 nan 0.000 0.894 392 R N -2.206 118.197 120.500 -0.161 0.000 3.953 392 R HA -0.157 4.452 4.340 0.448 0.000 0.340 392 R C 0.349 176.624 176.300 -0.042 0.000 1.195 392 R CA 1.611 57.662 56.100 -0.081 0.000 0.929 392 R CB -0.980 29.281 30.300 -0.065 0.000 1.402 392 R HN 0.519 nan 8.270 nan 0.000 0.540 393 R N -0.056 120.417 120.500 -0.045 0.000 2.514 393 R HA 0.334 4.943 4.340 0.448 0.000 0.301 393 R C -0.443 175.796 176.300 -0.100 0.000 0.962 393 R CA -0.591 55.488 56.100 -0.034 0.000 0.882 393 R CB 1.687 31.994 30.300 0.012 0.000 1.143 393 R HN -0.092 nan 8.270 nan 0.000 0.452 394 T N 2.847 117.323 114.554 -0.131 0.000 2.737 394 T HA 0.108 4.727 4.350 0.448 0.000 0.296 394 T C 0.257 174.752 174.700 -0.342 0.000 0.922 394 T CA -0.441 61.543 62.100 -0.194 0.000 1.079 394 T CB 0.631 69.411 68.868 -0.147 0.000 0.892 394 T HN 0.178 nan 8.240 nan 0.000 0.514 395 V N 5.417 125.075 119.914 -0.426 0.000 2.485 395 V HA 0.188 4.577 4.120 0.448 0.000 0.287 395 V C 0.737 176.631 176.094 -0.333 0.000 1.022 395 V CA 0.236 62.161 62.300 -0.624 0.000 1.067 395 V CB 0.082 31.418 31.823 -0.813 0.000 0.967 395 V HN 0.945 nan 8.190 nan 0.000 0.479 396 T N 5.416 119.746 114.554 -0.374 0.000 2.881 396 T HA 0.502 5.120 4.350 0.448 0.000 0.290 396 T C -0.449 173.985 174.700 -0.443 0.000 1.000 396 T CA -0.712 61.102 62.100 -0.477 0.000 0.978 396 T CB 1.718 69.999 68.868 -0.978 0.000 0.997 396 T HN 0.564 nan 8.240 nan 0.000 0.443 397 R N 3.201 123.299 120.500 -0.670 0.000 2.246 397 R HA 0.500 5.109 4.340 0.448 0.000 0.332 397 R C -0.709 175.387 176.300 -0.342 0.000 0.974 397 R CA -0.805 54.710 56.100 -0.975 0.000 0.837 397 R CB 0.041 29.377 30.300 -1.606 0.000 1.145 397 R HN 0.788 nan 8.270 nan 0.000 0.467 398 D N 3.580 123.942 120.400 -0.063 0.000 2.494 398 D HA 0.401 5.310 4.640 0.448 0.000 0.259 398 D C -1.825 174.451 176.300 -0.039 0.000 1.109 398 D CA -2.167 51.852 54.000 0.032 0.000 1.040 398 D CB 0.541 41.456 40.800 0.193 0.000 1.175 398 D HN 0.228 nan 8.370 nan 0.000 0.584 399 P HA -0.003 nan 4.420 nan 0.000 0.223 399 P C 0.753 178.069 177.300 0.026 0.000 1.144 399 P CA 1.753 64.851 63.100 -0.003 0.000 0.783 399 P CB 0.042 31.749 31.700 0.012 0.000 0.771 400 A N -1.756 121.112 122.820 0.080 0.000 2.195 400 A HA 0.544 5.133 4.320 0.448 0.000 0.210 400 A C 1.178 178.836 177.584 0.123 0.000 1.165 400 A CA 1.012 53.131 52.037 0.137 0.000 0.806 400 A CB -0.265 18.928 19.000 0.322 0.000 0.847 400 A HN 0.330 nan 8.150 nan 0.000 0.482 401 G N -2.197 106.631 108.800 0.045 0.000 2.302 401 G HA2 0.178 4.407 3.960 0.448 0.000 0.264 401 G HA3 0.178 4.407 3.960 0.448 0.000 0.264 401 G C -1.604 173.265 174.900 -0.051 0.000 1.335 401 G CA -0.672 44.441 45.100 0.020 0.000 0.982 401 G HN 0.319 nan 8.290 nan 0.000 0.473 402 W N 0.752 122.195 121.300 0.237 0.000 2.438 402 W HA 0.741 5.668 4.660 0.446 0.000 0.324 402 W C 0.183 176.964 176.519 0.436 0.000 1.119 402 W CA -0.109 57.404 57.345 0.281 0.000 1.221 402 W CB 1.320 30.929 29.460 0.248 0.000 1.253 402 W HN 0.657 nan 8.180 nan 0.000 0.555 403 F N 0.245 120.411 119.950 0.360 0.000 2.745 403 F HA 0.914 5.709 4.527 0.446 0.000 0.316 403 F C -0.465 175.476 175.800 0.236 0.000 1.155 403 F CA -2.377 55.798 58.000 0.292 0.000 0.937 403 F CB 0.760 39.802 39.000 0.070 0.000 1.361 403 F HN 0.434 nan 8.300 nan 0.000 0.472 404 G N 1.220 110.143 108.800 0.204 0.000 2.530 404 G HA2 0.581 4.810 3.960 0.448 0.000 0.316 404 G HA3 0.581 4.810 3.960 0.448 0.000 0.316 404 G C -1.831 173.075 174.900 0.010 0.000 1.298 404 G CA -1.094 43.978 45.100 -0.047 0.000 0.948 404 G HN 0.619 nan 8.290 nan 0.000 0.486 405 K N 1.985 122.295 120.400 -0.151 0.000 2.213 405 K HA 0.302 4.891 4.320 0.448 0.000 0.270 405 K C -0.640 175.984 176.600 0.039 0.000 1.002 405 K CA -0.856 55.389 56.287 -0.071 0.000 0.868 405 K CB 2.536 34.827 32.500 -0.348 0.000 1.093 405 K HN 0.323 nan 8.250 nan 0.000 0.454 406 L N 3.237 124.562 121.223 0.170 0.000 2.455 406 L HA -0.006 4.603 4.340 0.448 0.000 0.272 406 L C 0.164 177.167 176.870 0.221 0.000 1.174 406 L CA 0.602 55.550 54.840 0.180 0.000 0.869 406 L CB 0.125 42.312 42.059 0.213 0.000 1.130 406 L HN 0.526 nan 8.230 nan 0.000 0.474 407 E N 3.738 123.993 120.200 0.091 0.000 2.502 407 E HA -0.114 4.505 4.350 0.448 0.000 0.261 407 E C 0.687 177.249 176.600 -0.064 0.000 0.974 407 E CA 0.272 56.682 56.400 0.018 0.000 0.936 407 E CB 0.464 30.149 29.700 -0.026 0.000 0.926 407 E HN 0.658 nan 8.360 nan 0.000 0.459 408 Q N 1.309 120.933 119.800 -0.294 0.000 2.135 408 Q HA -0.214 4.395 4.340 0.448 0.000 0.204 408 Q C 2.260 178.208 176.000 -0.087 0.000 0.981 408 Q CA 1.904 57.420 55.803 -0.478 0.000 0.856 408 Q CB -0.071 28.137 28.738 -0.883 0.000 0.902 408 Q HN 0.627 nan 8.270 nan 0.000 0.425 409 S N -0.330 115.318 115.700 -0.087 0.000 2.382 409 S HA -0.116 4.623 4.470 0.448 0.000 0.228 409 S C 2.101 176.672 174.600 -0.049 0.000 1.027 409 S CA 1.288 59.454 58.200 -0.058 0.000 0.991 409 S CB -0.286 62.842 63.200 -0.120 0.000 0.823 409 S HN 0.129 nan 8.310 nan 0.000 0.469 410 S N 1.836 117.511 115.700 -0.041 0.000 2.382 410 S HA 0.090 4.829 4.470 0.448 0.000 0.228 410 S C 1.758 176.401 174.600 0.071 0.000 1.027 410 S CA 1.417 59.615 58.200 -0.003 0.000 0.991 410 S CB -0.531 62.679 63.200 0.017 0.000 0.823 410 S HN 0.565 nan 8.310 nan 0.000 0.469 411 I N 0.935 121.573 120.570 0.114 0.000 2.202 411 I HA -0.157 4.282 4.170 0.448 0.000 0.242 411 I C 2.094 178.289 176.117 0.130 0.000 1.091 411 I CA 0.980 62.379 61.300 0.165 0.000 1.368 411 I CB -0.396 37.782 38.000 0.297 0.000 1.058 411 I HN 0.222 nan 8.210 nan 0.000 0.410 412 L N 0.284 121.607 121.223 0.166 0.000 1.994 412 L HA -0.228 4.381 4.340 0.448 0.000 0.208 412 L C 2.800 179.779 176.870 0.183 0.000 1.071 412 L CA 1.365 56.291 54.840 0.143 0.000 0.745 412 L CB -0.588 41.614 42.059 0.239 0.000 0.892 412 L HN 0.166 nan 8.230 nan 0.000 0.431 413 R N -0.057 120.572 120.500 0.216 0.000 2.189 413 R HA -0.302 4.307 4.340 0.448 0.000 0.252 413 R C 2.222 178.724 176.300 0.337 0.000 1.134 413 R CA 2.331 58.606 56.100 0.292 0.000 0.954 413 R CB -0.276 30.102 30.300 0.128 0.000 0.890 413 R HN 0.478 nan 8.270 nan 0.000 0.443 414 Q N -1.063 118.861 119.800 0.205 0.000 2.436 414 Q HA -0.064 4.545 4.340 0.448 0.000 0.209 414 Q C 1.818 177.865 176.000 0.079 0.000 0.965 414 Q CA 0.521 56.441 55.803 0.195 0.000 0.910 414 Q CB 0.193 29.022 28.738 0.151 0.000 0.980 414 Q HN 0.342 nan 8.270 nan 0.000 0.491 415 M N -1.031 118.525 119.600 -0.075 0.000 2.200 415 M HA -0.100 4.649 4.480 0.448 0.000 0.265 415 M C 1.112 177.190 176.300 -0.369 0.000 1.066 415 M CA 1.576 56.675 55.300 -0.335 0.000 1.127 415 M CB -0.602 31.615 32.600 -0.638 0.000 1.379 415 M HN 0.229 nan 8.290 nan 0.000 0.420 416 Y N -2.844 117.432 120.300 -0.041 0.000 2.500 416 Y HA 0.052 4.841 4.550 0.398 0.000 0.270 416 Y C 0.045 175.730 175.900 -0.358 0.000 1.134 416 Y CA -0.410 57.549 58.100 -0.235 0.000 1.293 416 Y CB -0.069 38.187 38.460 -0.340 0.000 1.063 416 Y HN 0.099 nan 8.280 nan 0.000 0.534 417 W N -0.457 120.990 121.300 0.245 0.000 2.739 417 W HA 0.535 5.287 4.660 0.152 0.000 0.331 417 W C -0.075 176.620 176.519 0.293 0.000 1.049 417 W CA -0.855 56.669 57.345 0.297 0.000 1.234 417 W CB 1.766 31.410 29.460 0.307 0.000 1.404 417 W HN -0.447 nan 8.180 nan 0.000 0.477 418 T N 2.119 117.009 114.554 0.560 0.000 2.930 418 T HA 0.655 5.274 4.350 0.448 0.000 0.290 418 T C -0.431 174.514 174.700 0.408 0.000 1.052 418 T CA -0.735 61.600 62.100 0.391 0.000 1.017 418 T CB 0.994 70.002 68.868 0.234 0.000 1.137 418 T HN 0.420 nan 8.240 nan 0.000 0.511 419 R N 0.618 121.260 120.500 0.237 0.000 2.486 419 R HA 0.727 5.336 4.340 0.448 0.000 0.286 419 R C 0.339 176.644 176.300 0.008 0.000 0.999 419 R CA -0.503 55.638 56.100 0.068 0.000 0.993 419 R CB 1.644 31.899 30.300 -0.074 0.000 1.084 419 R HN 0.840 nan 8.270 nan 0.000 0.487 420 G N 1.717 110.535 108.800 0.030 0.000 2.664 420 G HA2 0.426 4.655 3.960 0.448 0.000 0.303 420 G HA3 0.426 4.655 3.960 0.448 0.000 0.303 420 G C -2.888 172.072 174.900 0.100 0.000 1.243 420 G CA -0.884 44.101 45.100 -0.191 0.000 0.826 420 G HN 0.333 nan 8.290 nan 0.000 0.498 421 P HA 0.218 nan 4.420 nan 0.000 0.272 421 P C -0.404 177.132 177.300 0.392 0.000 1.230 421 P CA -0.408 62.821 63.100 0.215 0.000 0.788 421 P CB 0.363 32.160 31.700 0.162 0.000 0.949 422 N N 0.753 119.592 118.700 0.233 0.000 2.454 422 N HA 0.134 5.143 4.740 0.448 0.000 0.260 422 N C 0.116 175.779 175.510 0.255 0.000 1.218 422 N CA 0.275 53.448 53.050 0.204 0.000 0.904 422 N CB -0.174 38.378 38.487 0.107 0.000 1.065 422 N HN 0.667 nan 8.380 nan 0.000 0.462 423 H N -1.551 117.482 119.070 -0.062 0.000 2.990 423 H HA 0.328 5.147 4.556 0.438 0.000 0.343 423 H C -0.460 174.756 175.328 -0.187 0.000 1.270 423 H CA -0.951 55.000 56.048 -0.162 0.000 1.118 423 H CB 1.331 30.847 29.762 -0.409 0.000 1.861 423 H HN 0.364 nan 8.280 nan 0.000 0.544 424 E N -0.439 119.580 120.200 -0.301 0.000 2.400 424 E HA -0.015 4.604 4.350 0.448 0.000 0.195 424 E C -0.407 175.953 176.600 -0.399 0.000 1.012 424 E CA 0.437 56.658 56.400 -0.298 0.000 0.875 424 E CB 0.550 30.160 29.700 -0.151 0.000 0.859 424 E HN 0.413 nan 8.360 nan 0.000 0.498 425 D N -0.096 119.961 120.400 -0.573 0.000 2.420 425 D HA 0.137 5.046 4.640 0.448 0.000 0.255 425 D C -2.162 173.891 176.300 -0.412 0.000 1.185 425 D CA -2.551 51.233 54.000 -0.360 0.000 0.904 425 D CB 1.377 42.094 40.800 -0.138 0.000 1.102 425 D HN -0.252 nan 8.370 nan 0.000 0.534 426 P HA -0.149 nan 4.420 nan 0.000 0.218 426 P C 1.299 178.787 177.300 0.313 0.000 1.148 426 P CA 1.019 64.144 63.100 0.040 0.000 0.822 426 P CB 0.170 31.935 31.700 0.110 0.000 0.784 427 S N -1.626 114.187 115.700 0.189 0.000 2.507 427 S HA -0.087 4.652 4.470 0.448 0.000 0.235 427 S C 0.794 175.490 174.600 0.161 0.000 0.988 427 S CA 0.260 58.559 58.200 0.166 0.000 0.944 427 S CB -1.025 62.241 63.200 0.110 0.000 0.762 427 S HN 0.205 nan 8.310 nan 0.000 0.526 428 E N 1.581 121.896 120.200 0.192 0.000 2.413 428 E HA 0.155 4.774 4.350 0.448 0.000 0.263 428 E C -0.358 176.470 176.600 0.381 0.000 1.015 428 E CA 0.215 56.765 56.400 0.250 0.000 0.916 428 E CB 0.486 30.314 29.700 0.214 0.000 0.947 428 E HN 0.146 nan 8.360 nan 0.000 0.440 429 T N 2.719 117.482 114.554 0.348 0.000 2.922 429 T HA 0.467 5.086 4.350 0.448 0.000 0.285 429 T C -0.364 174.524 174.700 0.314 0.000 1.005 429 T CA -0.350 61.924 62.100 0.290 0.000 1.061 429 T CB 0.565 69.520 68.868 0.144 0.000 1.007 429 T HN 0.339 nan 8.240 nan 0.000 0.502 430 M N 4.719 124.412 119.600 0.155 0.000 2.324 430 M HA 0.445 5.194 4.480 0.448 0.000 0.288 430 M C -0.731 175.524 176.300 -0.075 0.000 1.097 430 M CA -1.112 54.132 55.300 -0.093 0.000 0.928 430 M CB 1.138 33.478 32.600 -0.434 0.000 1.648 430 M HN 0.495 nan 8.290 nan 0.000 0.460 431 I N 2.268 122.780 120.570 -0.097 0.000 2.813 431 I HA 0.330 4.769 4.170 0.448 0.000 0.287 431 I C -2.433 173.635 176.117 -0.081 0.000 1.196 431 I CA -1.670 59.586 61.300 -0.074 0.000 1.421 431 I CB -0.955 37.006 38.000 -0.065 0.000 1.365 431 I HN 0.487 nan 8.210 nan 0.000 0.591 432 P HA 0.096 nan 4.420 nan 0.000 0.263 432 P C -0.571 176.669 177.300 -0.100 0.000 1.195 432 P CA 0.474 63.496 63.100 -0.130 0.000 0.762 432 P CB 0.114 31.723 31.700 -0.153 0.000 0.799 433 H N -0.282 118.729 119.070 -0.097 0.000 2.408 433 H HA 0.315 5.134 4.556 0.438 0.000 0.345 433 H C 1.364 176.663 175.328 -0.047 0.000 1.547 433 H CA -0.325 55.673 56.048 -0.083 0.000 1.447 433 H CB -0.033 29.667 29.762 -0.104 0.000 1.686 433 H HN 0.262 nan 8.280 nan 0.000 0.625 434 S N -1.374 114.384 115.700 0.096 0.000 2.400 434 S HA -0.220 4.519 4.470 0.448 0.000 0.232 434 S C 1.547 176.134 174.600 -0.022 0.000 1.025 434 S CA 1.262 59.485 58.200 0.039 0.000 0.993 434 S CB -0.319 62.932 63.200 0.084 0.000 0.808 434 S HN 0.710 nan 8.310 nan 0.000 0.478 435 Q N 0.061 119.836 119.800 -0.042 0.000 2.319 435 Q HA 0.264 4.873 4.340 0.448 0.000 0.202 435 Q C 1.986 177.852 176.000 -0.224 0.000 0.896 435 Q CA 0.059 55.834 55.803 -0.047 0.000 0.942 435 Q CB 0.114 28.945 28.738 0.153 0.000 1.083 435 Q HN 0.508 nan 8.270 nan 0.000 0.510 436 R N 1.436 121.597 120.500 -0.565 0.000 2.081 436 R HA -0.068 4.541 4.340 0.448 0.000 0.235 436 R C -0.992 175.163 176.300 -0.240 0.000 1.131 436 R CA 1.403 57.252 56.100 -0.419 0.000 0.960 436 R CB -1.185 28.813 30.300 -0.503 0.000 0.856 436 R HN 0.152 nan 8.270 nan 0.000 0.436 437 P HA -0.097 nan 4.420 nan 0.000 0.215 437 P C 1.045 178.340 177.300 -0.008 0.000 1.153 437 P CA 1.356 64.382 63.100 -0.124 0.000 0.853 437 P CB -0.027 31.696 31.700 0.037 0.000 0.788 438 I N -0.827 119.757 120.570 0.024 0.000 2.252 438 I HA -0.248 4.191 4.170 0.448 0.000 0.245 438 I C 2.754 178.903 176.117 0.054 0.000 1.102 438 I CA 1.475 62.818 61.300 0.072 0.000 1.385 438 I CB -0.632 37.411 38.000 0.072 0.000 1.064 438 I HN -0.022 nan 8.210 nan 0.000 0.414 439 Q N 0.490 120.297 119.800 0.011 0.000 2.050 439 Q HA -0.234 4.375 4.340 0.448 0.000 0.202 439 Q C 2.306 178.300 176.000 -0.010 0.000 0.980 439 Q CA 1.604 57.418 55.803 0.018 0.000 0.840 439 Q CB -0.011 28.734 28.738 0.012 0.000 0.898 439 Q HN 0.313 nan 8.270 nan 0.000 0.424 440 L N 0.362 121.527 121.223 -0.097 0.000 2.079 440 L HA -0.193 4.416 4.340 0.448 0.000 0.210 440 L C 2.406 179.225 176.870 -0.085 0.000 1.081 440 L CA 1.664 56.395 54.840 -0.182 0.000 0.752 440 L CB -0.894 40.910 42.059 -0.424 0.000 0.896 440 L HN 0.397 nan 8.230 nan 0.000 0.433 441 M N -1.120 118.501 119.600 0.037 0.000 2.086 441 M HA -0.165 4.584 4.480 0.448 0.000 0.261 441 M C 2.410 178.817 176.300 0.178 0.000 1.067 441 M CA 1.659 57.081 55.300 0.204 0.000 1.116 441 M CB -0.465 32.309 32.600 0.290 0.000 1.348 441 M HN 0.125 nan 8.290 nan 0.000 0.407 442 S N 0.207 115.988 115.700 0.134 0.000 2.382 442 S HA -0.078 4.661 4.470 0.448 0.000 0.228 442 S C 1.840 176.516 174.600 0.128 0.000 1.027 442 S CA 1.343 59.621 58.200 0.130 0.000 0.991 442 S CB -0.539 62.731 63.200 0.117 0.000 0.823 442 S HN 0.512 nan 8.310 nan 0.000 0.469 443 L N 0.825 122.108 121.223 0.100 0.000 2.093 443 L HA -0.051 4.558 4.340 0.448 0.000 0.208 443 L C 2.214 179.154 176.870 0.117 0.000 1.085 443 L CA 0.863 55.762 54.840 0.099 0.000 0.755 443 L CB -0.469 41.611 42.059 0.035 0.000 0.904 443 L HN 0.277 nan 8.230 nan 0.000 0.435 444 L N -0.539 120.741 121.223 0.096 0.000 2.042 444 L HA -0.171 4.438 4.340 0.448 0.000 0.210 444 L C 2.643 179.747 176.870 0.390 0.000 1.076 444 L CA 1.454 56.385 54.840 0.152 0.000 0.749 444 L CB -1.061 41.077 42.059 0.132 0.000 0.893 444 L HN 0.336 nan 8.230 nan 0.000 0.432 445 G N -0.658 108.329 108.800 0.311 0.000 2.446 445 G HA2 -0.248 3.981 3.960 0.448 0.000 0.217 445 G HA3 -0.248 3.981 3.960 0.448 0.000 0.217 445 G C 1.434 176.462 174.900 0.215 0.000 1.168 445 G CA 0.518 45.773 45.100 0.260 0.000 0.771 445 G HN 0.300 nan 8.290 nan 0.000 0.551 446 E N 0.882 121.212 120.200 0.217 0.000 2.106 446 E HA -0.063 4.556 4.350 0.448 0.000 0.192 446 E C 2.928 179.803 176.600 0.458 0.000 0.984 446 E CA 0.944 57.513 56.400 0.281 0.000 0.806 446 E CB -0.465 29.404 29.700 0.282 0.000 0.750 446 E HN 0.386 nan 8.360 nan 0.000 0.458 447 A N 1.708 124.825 122.820 0.495 0.000 1.902 447 A HA -0.100 4.489 4.320 0.448 0.000 0.217 447 A C 2.463 180.479 177.584 0.720 0.000 1.181 447 A CA 1.945 54.389 52.037 0.678 0.000 0.623 447 A CB -0.575 18.619 19.000 0.322 0.000 0.818 447 A HN 0.268 nan 8.150 nan 0.000 0.443 448 A N -0.145 123.034 122.820 0.597 0.000 1.940 448 A HA -0.098 4.491 4.320 0.448 0.000 0.219 448 A C 2.038 179.889 177.584 0.444 0.000 1.176 448 A CA 1.501 53.760 52.037 0.369 0.000 0.631 448 A CB -0.656 18.444 19.000 0.166 0.000 0.814 448 A HN 0.500 nan 8.150 nan 0.000 0.446 449 L N -0.986 120.489 121.223 0.419 0.000 2.450 449 L HA -0.160 4.449 4.340 0.448 0.000 0.224 449 L C 1.797 178.822 176.870 0.259 0.000 1.149 449 L CA 0.797 55.867 54.840 0.384 0.000 0.816 449 L CB -0.551 41.648 42.059 0.234 0.000 0.932 449 L HN 0.530 nan 8.230 nan 0.000 0.449 450 H N -0.589 118.684 119.070 0.338 0.000 2.551 450 H HA 0.257 5.084 4.556 0.450 0.000 0.271 450 H C 1.128 176.562 175.328 0.176 0.000 0.984 450 H CA 0.689 56.871 56.048 0.223 0.000 1.164 450 H CB 0.677 30.521 29.762 0.138 0.000 1.437 450 H HN 0.354 nan 8.280 nan 0.000 0.550 451 G N 1.562 110.501 108.800 0.231 0.000 2.661 451 G HA2 -0.198 4.031 3.960 0.448 0.000 0.685 451 G HA3 -0.198 4.031 3.960 0.448 0.000 0.685 451 G C -1.840 173.160 174.900 0.167 0.000 1.298 451 G CA -0.363 44.786 45.100 0.081 0.000 0.855 451 G HN -0.018 nan 8.290 nan 0.000 0.560 452 P HA -0.092 nan 4.420 nan 0.000 0.216 452 P C 2.054 179.461 177.300 0.178 0.000 1.150 452 P CA 2.826 66.001 63.100 0.125 0.000 0.837 452 P CB -0.173 31.560 31.700 0.054 0.000 0.786 453 A N -0.469 122.445 122.820 0.158 0.000 1.877 453 A HA -0.188 4.401 4.320 0.448 0.000 0.216 453 A C 2.168 179.874 177.584 0.204 0.000 1.186 453 A CA 1.458 53.587 52.037 0.152 0.000 0.620 453 A CB -1.793 17.286 19.000 0.132 0.000 0.822 453 A HN 0.138 nan 8.150 nan 0.000 0.443 454 F N -1.280 118.737 119.950 0.111 0.000 2.206 454 F HA -0.096 4.691 4.527 0.434 0.000 0.298 454 F C 2.076 177.946 175.800 0.118 0.000 1.090 454 F CA 1.382 59.436 58.000 0.089 0.000 1.323 454 F CB -0.514 38.529 39.000 0.071 0.000 1.028 454 F HN 0.367 nan 8.300 nan 0.000 0.492 455 Y N -0.162 120.157 120.300 0.033 0.000 2.274 455 Y HA -0.191 4.630 4.550 0.451 0.000 0.290 455 Y C 2.736 178.582 175.900 -0.090 0.000 1.145 455 Y CA 1.843 59.922 58.100 -0.034 0.000 1.203 455 Y CB -0.740 37.771 38.460 0.085 0.000 0.984 455 Y HN 0.082 nan 8.280 nan 0.000 0.533 456 S N -0.366 115.358 115.700 0.040 0.000 2.387 456 S HA -0.170 4.569 4.470 0.448 0.000 0.226 456 S C 2.103 176.616 174.600 -0.146 0.000 1.026 456 S CA 1.371 59.551 58.200 -0.033 0.000 0.972 456 S CB -0.300 62.924 63.200 0.041 0.000 0.814 456 S HN 0.550 nan 8.310 nan 0.000 0.477 457 K N 0.797 121.088 120.400 -0.183 0.000 2.001 457 K HA -0.058 4.531 4.320 0.448 0.000 0.208 457 K C 1.900 178.300 176.600 -0.334 0.000 1.048 457 K CA 1.441 57.596 56.287 -0.220 0.000 0.932 457 K CB -0.259 32.122 32.500 -0.197 0.000 0.715 457 K HN 0.242 nan 8.250 nan 0.000 0.437 458 I N 1.709 121.960 120.570 -0.532 0.000 2.208 458 I HA -0.240 4.199 4.170 0.448 0.000 0.245 458 I C 2.335 178.204 176.117 -0.413 0.000 1.097 458 I CA 1.242 62.230 61.300 -0.520 0.000 1.363 458 I CB -1.315 36.320 38.000 -0.609 0.000 1.051 458 I HN 0.217 nan 8.210 nan 0.000 0.413 459 S N 0.675 116.109 115.700 -0.445 0.000 2.365 459 S HA -0.232 4.507 4.470 0.448 0.000 0.225 459 S C 1.971 176.441 174.600 -0.217 0.000 1.039 459 S CA 1.500 59.489 58.200 -0.352 0.000 1.033 459 S CB -0.177 62.827 63.200 -0.327 0.000 0.887 459 S HN 0.430 nan 8.310 nan 0.000 0.447 460 K N 0.576 120.865 120.400 -0.185 0.000 2.032 460 K HA -0.062 4.527 4.320 0.448 0.000 0.209 460 K C 2.073 178.584 176.600 -0.147 0.000 1.048 460 K CA 1.182 57.391 56.287 -0.130 0.000 0.927 460 K CB -0.380 32.060 32.500 -0.100 0.000 0.712 460 K HN 0.320 nan 8.250 nan 0.000 0.441 461 L N 0.388 121.491 121.223 -0.199 0.000 2.027 461 L HA -0.175 4.434 4.340 0.448 0.000 0.206 461 L C 2.405 179.124 176.870 -0.251 0.000 1.074 461 L CA 0.769 55.470 54.840 -0.231 0.000 0.745 461 L CB -0.575 41.288 42.059 -0.327 0.000 0.898 461 L HN -0.024 nan 8.230 nan 0.000 0.433 462 V N 0.356 120.099 119.914 -0.284 0.000 2.231 462 V HA -0.338 4.051 4.120 0.448 0.000 0.248 462 V C 2.454 178.389 176.094 -0.265 0.000 1.054 462 V CA 1.863 63.966 62.300 -0.328 0.000 1.015 462 V CB -0.385 31.207 31.823 -0.386 0.000 0.638 462 V HN 0.289 nan 8.190 nan 0.000 0.444 463 I N 0.255 120.726 120.570 -0.165 0.000 2.226 463 I HA -0.230 4.209 4.170 0.448 0.000 0.245 463 I C 2.663 178.729 176.117 -0.085 0.000 1.100 463 I CA 2.047 63.296 61.300 -0.084 0.000 1.374 463 I CB -1.571 36.406 38.000 -0.039 0.000 1.057 463 I HN 0.350 nan 8.210 nan 0.000 0.413 464 A N 0.387 123.149 122.820 -0.096 0.000 1.930 464 A HA -0.225 4.364 4.320 0.448 0.000 0.217 464 A C 2.369 179.902 177.584 -0.085 0.000 1.175 464 A CA 1.606 53.598 52.037 -0.074 0.000 0.627 464 A CB -0.614 18.347 19.000 -0.065 0.000 0.815 464 A HN 0.523 nan 8.150 nan 0.000 0.443 465 E N -0.143 119.981 120.200 -0.126 0.000 2.058 465 E HA -0.198 4.421 4.350 0.448 0.000 0.194 465 E C 1.815 178.345 176.600 -0.117 0.000 0.997 465 E CA 1.385 57.708 56.400 -0.129 0.000 0.801 465 E CB -0.233 29.359 29.700 -0.180 0.000 0.746 465 E HN 0.554 nan 8.360 nan 0.000 0.450 466 L N 0.516 121.655 121.223 -0.141 0.000 2.217 466 L HA -0.094 4.515 4.340 0.448 0.000 0.211 466 L C 2.604 179.440 176.870 -0.055 0.000 1.107 466 L CA 0.976 55.750 54.840 -0.110 0.000 0.783 466 L CB -0.135 41.846 42.059 -0.129 0.000 0.919 466 L HN 0.059 nan 8.230 nan 0.000 0.442 467 K N 0.171 120.543 120.400 -0.047 0.000 2.057 467 K HA -0.235 4.354 4.320 0.448 0.000 0.206 467 K C 2.045 178.630 176.600 -0.025 0.000 1.050 467 K CA 1.392 57.663 56.287 -0.026 0.000 0.935 467 K CB 0.072 32.558 32.500 -0.024 0.000 0.715 467 K HN 0.259 nan 8.250 nan 0.000 0.439 468 E N -0.765 119.416 120.200 -0.032 0.000 2.268 468 E HA -0.112 4.507 4.350 0.448 0.000 0.195 468 E C 1.353 177.939 176.600 -0.023 0.000 0.995 468 E CA 1.233 57.618 56.400 -0.024 0.000 0.836 468 E CB -0.033 29.652 29.700 -0.025 0.000 0.763 468 E HN 0.378 nan 8.360 nan 0.000 0.491 469 G N -0.804 107.976 108.800 -0.033 0.000 3.042 469 G HA2 0.220 4.449 3.960 0.448 0.000 0.212 469 G HA3 0.220 4.449 3.960 0.448 0.000 0.212 469 G C 1.057 175.944 174.900 -0.021 0.000 1.166 469 G CA 0.116 45.197 45.100 -0.032 0.000 0.767 469 G HN 0.513 nan 8.290 nan 0.000 0.546 470 G N -0.935 107.856 108.800 -0.014 0.000 2.199 470 G HA2 -0.292 3.937 3.960 0.448 0.000 0.254 470 G HA3 -0.292 3.937 3.960 0.448 0.000 0.254 470 G C 0.522 175.423 174.900 0.002 0.000 0.982 470 G CA 0.592 45.689 45.100 -0.005 0.000 0.632 470 G HN 0.376 nan 8.290 nan 0.000 0.529 471 M N 0.892 120.492 119.600 -0.000 0.000 2.527 471 M HA 0.581 5.330 4.480 0.448 0.000 0.283 471 M C 0.966 177.282 176.300 0.026 0.000 1.188 471 M CA 0.292 55.602 55.300 0.018 0.000 0.941 471 M CB 1.258 33.868 32.600 0.017 0.000 1.498 471 M HN 0.263 nan 8.290 nan 0.000 0.510 472 D N -0.887 119.547 120.400 0.056 0.000 2.460 472 D HA 0.110 5.019 4.640 0.448 0.000 0.263 472 D C -0.078 176.285 176.300 0.105 0.000 1.209 472 D CA -0.348 53.689 54.000 0.061 0.000 0.818 472 D CB -0.563 40.263 40.800 0.044 0.000 1.239 472 D HN 0.332 nan 8.370 nan 0.000 0.530 473 F N 2.131 122.014 119.950 -0.111 0.000 1.697 473 F HA -0.200 4.604 4.527 0.462 0.000 0.218 473 F C -0.967 174.695 175.800 -0.229 0.000 0.741 473 F CA -0.139 57.682 58.000 -0.298 0.000 0.650 473 F CB 0.052 38.856 39.000 -0.326 0.000 1.020 473 F HN 0.147 nan 8.300 nan 0.000 0.682 474 Y N 4.676 124.558 120.300 -0.696 0.000 2.434 474 Y HA 0.621 5.443 4.550 0.453 0.000 0.341 474 Y C -0.628 174.934 175.900 -0.563 0.000 0.965 474 Y CA -1.580 56.227 58.100 -0.488 0.000 1.205 474 Y CB 0.387 38.602 38.460 -0.408 0.000 1.121 474 Y HN 0.380 nan 8.280 nan 0.000 0.507 475 V N 6.466 126.305 119.914 -0.126 0.000 2.385 475 V HA 0.292 4.681 4.120 0.448 0.000 0.269 475 V C -1.817 174.310 176.094 0.055 0.000 1.043 475 V CA -1.780 60.541 62.300 0.035 0.000 0.906 475 V CB 0.653 32.534 31.823 0.097 0.000 0.995 475 V HN 0.687 nan 8.190 nan 0.000 0.467 476 P HA 0.194 nan 4.420 nan 0.000 0.268 476 P C 0.122 177.461 177.300 0.064 0.000 1.208 476 P CA -0.283 62.776 63.100 -0.068 0.000 0.777 476 P CB 0.481 32.056 31.700 -0.208 0.000 0.875 477 R N 1.549 122.021 120.500 -0.048 0.000 2.756 477 R HA -0.038 4.571 4.340 0.448 0.000 0.264 477 R C 1.520 177.753 176.300 -0.110 0.000 1.026 477 R CA -0.211 55.880 56.100 -0.015 0.000 1.121 477 R CB 0.182 30.450 30.300 -0.053 0.000 0.999 477 R HN 0.559 nan 8.270 nan 0.000 0.449 478 Q N 2.212 121.886 119.800 -0.211 0.000 2.119 478 Q HA -0.202 4.407 4.340 0.448 0.000 0.201 478 Q C 0.920 176.785 176.000 -0.224 0.000 0.972 478 Q CA 1.945 57.398 55.803 -0.584 0.000 0.847 478 Q CB 0.220 28.679 28.738 -0.466 0.000 0.903 478 Q HN 0.573 nan 8.270 nan 0.000 0.433 479 E N 0.474 120.629 120.200 -0.075 0.000 2.023 479 E HA -0.145 4.474 4.350 0.448 0.000 0.196 479 E C -0.796 175.887 176.600 0.137 0.000 1.003 479 E CA 1.883 58.309 56.400 0.043 0.000 0.809 479 E CB -1.131 28.587 29.700 0.031 0.000 0.755 479 E HN 0.411 nan 8.360 nan 0.000 0.449 480 P HA -0.177 nan 4.420 nan 0.000 0.216 480 P C 1.395 178.912 177.300 0.361 0.000 1.150 480 P CA 1.240 64.458 63.100 0.196 0.000 0.837 480 P CB 0.030 31.739 31.700 0.017 0.000 0.786 481 M N -1.659 118.089 119.600 0.248 0.000 2.132 481 M HA -0.074 4.675 4.480 0.448 0.000 0.263 481 M C 1.939 178.401 176.300 0.270 0.000 1.065 481 M CA 1.676 57.192 55.300 0.360 0.000 1.122 481 M CB -1.264 31.438 32.600 0.169 0.000 1.365 481 M HN -0.189 nan 8.290 nan 0.000 0.411 482 F N 0.741 120.707 119.950 0.027 0.000 2.075 482 F HA -0.177 4.617 4.527 0.446 0.000 0.297 482 F C 2.088 177.892 175.800 0.007 0.000 1.113 482 F CA 1.923 59.910 58.000 -0.023 0.000 1.218 482 F CB -0.406 38.556 39.000 -0.063 0.000 0.984 482 F HN 0.093 nan 8.300 nan 0.000 0.472 483 R N -0.334 120.271 120.500 0.175 0.000 2.159 483 R HA -0.240 4.369 4.340 0.448 0.000 0.237 483 R C 2.333 178.716 176.300 0.139 0.000 1.131 483 R CA 1.620 57.836 56.100 0.193 0.000 0.982 483 R CB -1.090 29.427 30.300 0.362 0.000 0.868 483 R HN 0.636 nan 8.270 nan 0.000 0.453 484 W N 0.940 122.234 121.300 -0.011 0.000 2.379 484 W HA -0.144 4.782 4.660 0.444 0.000 0.307 484 W C 1.363 177.747 176.519 -0.225 0.000 1.200 484 W CA 0.863 58.153 57.345 -0.091 0.000 1.297 484 W CB 0.084 29.485 29.460 -0.097 0.000 1.140 484 W HN 0.039 nan 8.180 nan 0.000 0.507 485 M N 0.376 119.706 119.600 -0.450 0.000 2.349 485 M HA -0.064 4.685 4.480 0.448 0.000 0.266 485 M C 1.951 177.851 176.300 -0.666 0.000 1.076 485 M CA 1.237 56.110 55.300 -0.712 0.000 1.126 485 M CB -1.220 31.092 32.600 -0.480 0.000 1.392 485 M HN -0.021 nan 8.290 nan 0.000 0.440 486 R N 0.323 120.268 120.500 -0.925 0.000 2.080 486 R HA 0.020 4.629 4.340 0.448 0.000 0.222 486 R C 0.974 176.593 176.300 -1.136 0.000 1.107 486 R CA 1.455 56.772 56.100 -1.306 0.000 0.980 486 R CB -0.104 28.837 30.300 -2.266 0.000 0.879 486 R HN 0.257 nan 8.270 nan 0.000 0.439 487 F N -0.686 119.063 119.950 -0.336 0.000 2.746 487 F HA 0.375 5.172 4.527 0.451 0.000 0.320 487 F C 0.340 176.023 175.800 -0.195 0.000 1.097 487 F CA -0.173 57.708 58.000 -0.199 0.000 1.195 487 F CB 0.392 39.321 39.000 -0.119 0.000 1.056 487 F HN -0.195 nan 8.300 nan 0.000 0.562 488 S N 0.890 116.437 115.700 -0.256 0.000 3.641 488 S HA -0.271 4.468 4.470 0.448 0.000 0.346 488 S C -0.217 174.475 174.600 0.154 0.000 1.074 488 S CA 0.963 58.930 58.200 -0.389 0.000 1.026 488 S CB -1.611 61.373 63.200 -0.360 0.000 0.908 488 S HN 0.625 nan 8.310 nan 0.000 0.479 489 D N -0.236 120.331 120.400 0.279 0.000 2.177 489 D HA 0.579 5.488 4.640 0.448 0.000 0.247 489 D C 0.667 177.186 176.300 0.364 0.000 1.063 489 D CA -0.634 53.541 54.000 0.292 0.000 0.867 489 D CB 0.639 41.573 40.800 0.224 0.000 1.168 489 D HN 0.184 nan 8.370 nan 0.000 0.445 490 L N 2.545 123.909 121.223 0.235 0.000 3.016 490 L HA 0.111 4.720 4.340 0.448 0.000 0.267 490 L C 1.903 178.881 176.870 0.180 0.000 1.182 490 L CA -0.037 54.899 54.840 0.160 0.000 0.997 490 L CB 0.165 42.197 42.059 -0.044 0.000 1.354 490 L HN 0.494 nan 8.230 nan 0.000 0.569 491 S N -1.852 113.938 115.700 0.150 0.000 2.465 491 S HA -0.143 4.596 4.470 0.448 0.000 0.241 491 S C 1.490 176.159 174.600 0.115 0.000 1.000 491 S CA 1.690 59.955 58.200 0.108 0.000 0.964 491 S CB -0.237 63.008 63.200 0.076 0.000 0.763 491 S HN 0.312 nan 8.310 nan 0.000 0.512 492 T N 0.304 114.954 114.554 0.159 0.000 3.043 492 T HA 0.202 4.821 4.350 0.448 0.000 0.272 492 T C -0.096 174.687 174.700 0.138 0.000 0.990 492 T CA -0.716 61.458 62.100 0.124 0.000 0.897 492 T CB -0.074 68.864 68.868 0.117 0.000 1.111 492 T HN 0.567 nan 8.240 nan 0.000 0.529 493 W N 3.066 124.366 121.300 -0.000 0.000 2.181 493 W HA 0.218 5.145 4.660 0.444 0.000 0.335 493 W C -0.672 175.819 176.519 -0.048 0.000 1.310 493 W CA 0.251 57.575 57.345 -0.036 0.000 1.226 493 W CB 0.413 29.817 29.460 -0.092 0.000 1.155 493 W HN 0.187 nan 8.180 nan 0.000 0.565 494 E N 2.790 122.584 120.200 -0.676 0.000 2.183 494 E HA 0.532 5.151 4.350 0.448 0.000 0.271 494 E C 0.371 176.696 176.600 -0.458 0.000 0.919 494 E CA -0.025 56.116 56.400 -0.433 0.000 0.781 494 E CB 1.510 30.992 29.700 -0.364 0.000 1.140 494 E HN 0.721 nan 8.360 nan 0.000 0.402 495 G N 2.996 111.694 108.800 -0.170 0.000 2.681 495 G HA2 -0.241 3.988 3.960 0.448 0.000 0.220 495 G HA3 -0.241 3.988 3.960 0.448 0.000 0.220 495 G C -0.639 174.312 174.900 0.085 0.000 1.353 495 G CA -0.587 44.459 45.100 -0.090 0.000 0.872 495 G HN 0.642 nan 8.290 nan 0.000 0.557 496 D N 0.883 121.319 120.400 0.059 0.000 2.533 496 D HA 0.096 5.005 4.640 0.448 0.000 0.236 496 D C 2.043 178.445 176.300 0.171 0.000 1.137 496 D CA 0.396 54.441 54.000 0.075 0.000 0.867 496 D CB 0.509 41.315 40.800 0.010 0.000 1.170 496 D HN 0.632 nan 8.370 nan 0.000 0.474 497 R N 3.020 123.523 120.500 0.005 0.000 2.189 497 R HA -0.073 4.536 4.340 0.448 0.000 0.223 497 R C 0.982 177.071 176.300 -0.352 0.000 1.092 497 R CA 0.529 56.449 56.100 -0.300 0.000 0.989 497 R CB -0.147 29.965 30.300 -0.314 0.000 0.876 497 R HN 0.241 nan 8.270 nan 0.000 0.457 498 N N 1.298 119.910 118.700 -0.147 0.000 2.364 498 N HA -0.083 4.926 4.740 0.448 0.000 0.183 498 N C 1.572 177.040 175.510 -0.070 0.000 1.022 498 N CA 0.933 53.919 53.050 -0.108 0.000 0.883 498 N CB -0.084 38.378 38.487 -0.040 0.000 0.965 498 N HN 0.319 nan 8.380 nan 0.000 0.438 499 L N 0.381 121.610 121.223 0.009 0.000 2.376 499 L HA 0.094 4.703 4.340 0.448 0.000 0.219 499 L C 0.822 177.722 176.870 0.050 0.000 1.133 499 L CA -0.139 54.790 54.840 0.148 0.000 0.816 499 L CB -0.334 41.921 42.059 0.327 0.000 0.933 499 L HN -0.018 nan 8.230 nan 0.000 0.449 500 A N 2.097 124.638 122.820 -0.464 0.000 2.515 500 A HA 0.222 4.811 4.320 0.448 0.000 0.263 500 A C -2.012 175.349 177.584 -0.372 0.000 1.096 500 A CA -0.939 50.435 52.037 -1.105 0.000 0.769 500 A CB -0.747 16.810 19.000 -2.405 0.000 1.040 500 A HN 0.005 nan 8.150 nan 0.000 0.505 501 P HA 0.136 nan 4.420 nan 0.000 0.275 501 P C 0.110 177.592 177.300 0.302 0.000 1.228 501 P CA -0.136 63.080 63.100 0.194 0.000 0.786 501 P CB 1.155 32.983 31.700 0.214 0.000 0.927 502 S N 2.389 118.203 115.700 0.190 0.000 2.592 502 S HA 0.291 5.030 4.470 0.448 0.000 0.271 502 S C -0.026 174.629 174.600 0.091 0.000 1.326 502 S CA -0.538 57.760 58.200 0.163 0.000 1.024 502 S CB -0.426 62.877 63.200 0.171 0.000 0.921 502 S HN 0.181 nan 8.310 nan 0.000 0.527 503 F N 2.286 122.279 119.950 0.072 0.000 2.628 503 F HA 0.154 4.947 4.527 0.443 0.000 0.362 503 F C 1.040 176.885 175.800 0.075 0.000 1.148 503 F CA 0.158 58.194 58.000 0.059 0.000 1.352 503 F CB 0.283 39.296 39.000 0.021 0.000 1.081 503 F HN 0.514 nan 8.300 nan 0.000 0.605 504 V N 0.147 120.229 119.914 0.279 0.000 3.295 504 V HA 0.374 4.763 4.120 0.448 0.000 0.308 504 V C 0.396 176.582 176.094 0.154 0.000 1.068 504 V CA -1.331 61.081 62.300 0.187 0.000 1.062 504 V CB 1.201 33.118 31.823 0.155 0.000 1.162 504 V HN 0.881 nan 8.190 nan 0.000 0.456 505 N N 0.171 118.942 118.700 0.118 0.000 2.814 505 N HA -0.130 4.879 4.740 0.448 0.000 0.247 505 N C 0.283 175.854 175.510 0.101 0.000 1.089 505 N CA 0.869 53.973 53.050 0.091 0.000 0.682 505 N CB -0.732 37.787 38.487 0.053 0.000 0.970 505 N HN 1.112 nan 8.380 nan 0.000 0.554 506 E N 0.000 120.266 120.200 0.111 0.000 2.725 506 E HA 0.000 4.619 4.350 0.448 0.000 0.291 506 E CA 0.000 56.465 56.400 0.109 0.000 0.976 506 E CB 0.000 29.759 29.700 0.099 0.000 0.812 506 E HN 0.000 nan 8.360 nan 0.000 0.440