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 1dv6_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS VVAAML 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.312 176.300 0.020 0.000 2.045 11 D CA 0.000 54.007 54.000 0.011 0.000 0.868 11 D CB 0.000 40.808 40.800 0.014 0.000 0.688 12 L N 2.586 123.821 121.223 0.019 0.000 2.017 12 L HA -0.048 4.292 4.340 0.000 0.000 0.208 12 L C 2.273 179.163 176.870 0.033 0.000 1.073 12 L CA 1.797 56.651 54.840 0.024 0.000 0.745 12 L CB -0.322 41.745 42.059 0.014 0.000 0.894 12 L HN 0.653 nan 8.230 nan 0.000 0.432 13 A N -1.064 121.773 122.820 0.028 0.000 1.940 13 A HA -0.218 4.103 4.320 0.000 0.000 0.219 13 A C 2.393 180.014 177.584 0.062 0.000 1.176 13 A CA 2.174 54.231 52.037 0.033 0.000 0.631 13 A CB -0.585 18.430 19.000 0.024 0.000 0.814 13 A HN 0.472 nan 8.150 nan 0.000 0.446 14 S N -0.746 114.993 115.700 0.065 0.000 2.383 14 S HA -0.089 4.381 4.470 0.000 0.000 0.227 14 S C 1.818 176.501 174.600 0.138 0.000 1.026 14 S CA 1.252 59.508 58.200 0.093 0.000 0.981 14 S CB -0.331 62.902 63.200 0.055 0.000 0.818 14 S HN 0.517 nan 8.310 nan 0.000 0.472 15 L N 1.966 123.255 121.223 0.109 0.000 2.093 15 L HA 0.103 4.443 4.340 0.000 0.000 0.208 15 L C 2.234 179.223 176.870 0.198 0.000 1.085 15 L CA 1.649 56.580 54.840 0.152 0.000 0.755 15 L CB -1.069 41.046 42.059 0.094 0.000 0.904 15 L HN 0.214 nan 8.230 nan 0.000 0.435 16 A N -0.216 122.683 122.820 0.131 0.000 1.845 16 A HA -0.215 4.105 4.320 0.000 0.000 0.215 16 A C 2.270 179.943 177.584 0.148 0.000 1.195 16 A CA 1.957 54.057 52.037 0.105 0.000 0.616 16 A CB -1.040 17.986 19.000 0.043 0.000 0.832 16 A HN 0.447 nan 8.150 nan 0.000 0.443 17 I N -1.713 118.953 120.570 0.160 0.000 2.361 17 I HA -0.211 3.959 4.170 0.000 0.000 0.251 17 I C 2.132 178.470 176.117 0.368 0.000 1.133 17 I CA 1.383 62.807 61.300 0.205 0.000 1.413 17 I CB -0.490 37.642 38.000 0.220 0.000 1.073 17 I HN 0.490 nan 8.210 nan 0.000 0.424 18 Y N 0.580 121.024 120.300 0.240 0.000 2.163 18 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 18 Y C 2.604 178.648 175.900 0.240 0.000 1.136 18 Y CA 1.914 60.170 58.100 0.260 0.000 1.147 18 Y CB -0.583 37.971 38.460 0.158 0.000 0.987 18 Y HN 0.174 nan 8.280 nan 0.000 0.509 19 S N 0.204 115.982 115.700 0.129 0.000 2.402 19 S HA -0.159 4.311 4.470 0.000 0.000 0.229 19 S C 1.763 176.391 174.600 0.047 0.000 1.021 19 S CA 1.097 59.313 58.200 0.026 0.000 0.974 19 S CB -0.820 62.437 63.200 0.095 0.000 0.800 19 S HN 0.573 nan 8.310 nan 0.000 0.484 20 F N 1.253 121.176 119.950 -0.045 0.000 2.095 20 F HA -0.121 4.406 4.527 0.000 0.000 0.298 20 F C 1.704 177.464 175.800 -0.067 0.000 1.104 20 F CA 1.235 59.177 58.000 -0.097 0.000 1.232 20 F CB -0.546 38.288 39.000 -0.277 0.000 0.987 20 F HN 0.218 nan 8.300 nan 0.000 0.475 21 W N 0.154 121.408 121.300 -0.077 0.000 2.374 21 W HA -0.181 4.479 4.660 0.000 0.000 0.288 21 W C 2.250 178.625 176.519 -0.241 0.000 1.218 21 W CA 0.341 57.574 57.345 -0.186 0.000 1.245 21 W CB -0.344 29.088 29.460 -0.048 0.000 1.126 21 W HN -0.020 nan 8.180 nan 0.000 0.545 22 I N -0.547 120.000 120.570 -0.037 0.000 2.179 22 I HA -0.287 3.883 4.170 0.000 0.000 0.242 22 I C 2.211 178.282 176.117 -0.077 0.000 1.088 22 I CA 1.435 62.681 61.300 -0.089 0.000 1.357 22 I CB -1.860 36.054 38.000 -0.144 0.000 1.051 22 I HN 0.021 nan 8.210 nan 0.000 0.409 23 F N 1.733 121.542 119.950 -0.235 0.000 2.075 23 F HA -0.249 4.278 4.527 0.000 0.000 0.297 23 F C 2.376 178.004 175.800 -0.288 0.000 1.113 23 F CA 1.469 59.319 58.000 -0.249 0.000 1.218 23 F CB -0.554 38.280 39.000 -0.277 0.000 0.984 23 F HN -0.002 nan 8.300 nan 0.000 0.472 24 L N 1.012 121.855 121.223 -0.634 0.000 2.042 24 L HA -0.091 4.249 4.340 0.000 0.000 0.210 24 L C 2.425 179.103 176.870 -0.319 0.000 1.076 24 L CA 2.130 56.605 54.840 -0.609 0.000 0.749 24 L CB -1.466 40.248 42.059 -0.575 0.000 0.893 24 L HN 0.231 nan 8.230 nan 0.000 0.432 25 A N -0.824 121.896 122.820 -0.168 0.000 1.930 25 A HA -0.018 4.302 4.320 0.000 0.000 0.217 25 A C 2.338 179.894 177.584 -0.047 0.000 1.175 25 A CA 1.366 53.376 52.037 -0.046 0.000 0.627 25 A CB -1.455 17.540 19.000 -0.009 0.000 0.815 25 A HN 0.514 nan 8.150 nan 0.000 0.443 26 G N -0.248 108.467 108.800 -0.143 0.000 2.408 26 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 26 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 26 G C 1.482 176.346 174.900 -0.061 0.000 1.150 26 G CA 1.179 46.227 45.100 -0.085 0.000 0.776 26 G HN 0.453 nan 8.290 nan 0.000 0.542 27 L N 0.839 121.875 121.223 -0.312 0.000 2.005 27 L HA 0.095 4.435 4.340 0.000 0.000 0.207 27 L C 2.714 179.571 176.870 -0.022 0.000 1.072 27 L CA 1.394 56.089 54.840 -0.242 0.000 0.744 27 L CB -0.504 41.235 42.059 -0.534 0.000 0.895 27 L HN 0.240 nan 8.230 nan 0.000 0.433 28 I N -1.383 119.154 120.570 -0.055 0.000 2.248 28 I HA -0.369 3.801 4.170 0.000 0.000 0.248 28 I C 2.409 178.511 176.117 -0.025 0.000 1.107 28 I CA 1.758 63.042 61.300 -0.026 0.000 1.373 28 I CB -0.483 37.528 38.000 0.019 0.000 1.055 28 I HN 0.408 nan 8.210 nan 0.000 0.418 29 Y N 0.901 121.197 120.300 -0.006 0.000 2.145 29 Y HA -0.371 4.179 4.550 0.000 0.000 0.286 29 Y C 2.611 178.486 175.900 -0.042 0.000 1.145 29 Y CA 1.897 60.042 58.100 0.075 0.000 1.148 29 Y CB -0.781 37.776 38.460 0.162 0.000 0.981 29 Y HN 0.246 nan 8.280 nan 0.000 0.507 30 Y N 0.263 120.500 120.300 -0.106 0.000 2.097 30 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 30 Y C 2.089 177.834 175.900 -0.258 0.000 1.152 30 Y CA 2.123 60.113 58.100 -0.183 0.000 1.136 30 Y CB -0.840 37.577 38.460 -0.071 0.000 0.975 30 Y HN 0.171 nan 8.280 nan 0.000 0.498 31 L N 0.084 121.060 121.223 -0.411 0.000 1.989 31 L HA -0.281 4.059 4.340 0.000 0.000 0.211 31 L C 2.685 179.243 176.870 -0.520 0.000 1.071 31 L CA 1.921 56.465 54.840 -0.494 0.000 0.749 31 L CB -0.864 41.069 42.059 -0.211 0.000 0.890 31 L HN 0.277 nan 8.230 nan 0.000 0.431 32 Q N 0.286 119.752 119.800 -0.557 0.000 2.061 32 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 32 Q C 2.201 177.769 176.000 -0.721 0.000 0.984 32 Q CA 2.873 58.246 55.803 -0.716 0.000 0.846 32 Q CB -0.619 27.388 28.738 -1.218 0.000 0.902 32 Q HN 0.623 nan 8.270 nan 0.000 0.421 33 T N -2.361 111.741 114.554 -0.753 0.000 2.867 33 T HA -0.125 4.225 4.350 0.000 0.000 0.268 33 T C 1.676 176.099 174.700 -0.461 0.000 1.057 33 T CA 1.355 63.108 62.100 -0.577 0.000 1.136 33 T CB -0.339 68.203 68.868 -0.543 0.000 0.874 33 T HN 0.277 nan 8.240 nan 0.000 0.466 34 E N 1.915 121.808 120.200 -0.511 0.000 2.153 34 E HA -0.028 4.322 4.350 0.000 0.000 0.194 34 E C 1.703 178.119 176.600 -0.307 0.000 0.988 34 E CA 0.762 56.904 56.400 -0.429 0.000 0.811 34 E CB -0.483 28.841 29.700 -0.627 0.000 0.746 34 E HN 0.543 nan 8.360 nan 0.000 0.466 35 N N -0.267 118.236 118.700 -0.327 0.000 2.362 35 N HA 0.043 4.783 4.740 0.000 0.000 0.211 35 N C 0.152 175.531 175.510 -0.219 0.000 1.170 35 N CA 0.224 53.138 53.050 -0.227 0.000 0.828 35 N CB 0.201 38.561 38.487 -0.212 0.000 1.034 35 N HN 0.294 nan 8.380 nan 0.000 0.475 36 M N -0.741 118.683 119.600 -0.294 0.000 2.412 36 M HA 0.194 4.674 4.480 0.000 0.000 0.315 36 M C 1.019 177.235 176.300 -0.141 0.000 1.092 36 M CA -0.129 54.948 55.300 -0.371 0.000 0.974 36 M CB 0.637 32.819 32.600 -0.697 0.000 1.437 36 M HN -0.228 nan 8.290 nan 0.000 0.524 37 R N 1.226 121.677 120.500 -0.082 0.000 2.285 37 R HA 0.078 4.418 4.340 0.000 0.000 0.213 37 R C -0.167 176.159 176.300 0.043 0.000 1.068 37 R CA 0.888 56.980 56.100 -0.014 0.000 1.004 37 R CB 0.080 30.386 30.300 0.009 0.000 0.873 37 R HN 0.281 nan 8.270 nan 0.000 0.467 38 E N -1.832 118.410 120.200 0.070 0.000 2.292 38 E HA 0.374 4.724 4.350 0.000 0.000 0.272 38 E C 0.096 176.791 176.600 0.158 0.000 0.881 38 E CA -0.066 56.389 56.400 0.091 0.000 0.754 38 E CB 1.902 31.635 29.700 0.054 0.000 1.201 38 E HN 0.113 nan 8.360 nan 0.000 0.425 39 G N 1.695 110.555 108.800 0.100 0.000 2.199 39 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 39 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 39 G C -0.405 174.460 174.900 -0.058 0.000 0.982 39 G CA 0.217 45.330 45.100 0.022 0.000 0.632 39 G HN 0.397 nan 8.290 nan 0.000 0.529 40 Y N 0.914 121.205 120.300 -0.017 0.000 2.487 40 Y HA 0.613 5.163 4.550 0.000 0.000 0.337 40 Y C -1.775 174.121 175.900 -0.007 0.000 1.076 40 Y CA -2.353 55.740 58.100 -0.011 0.000 1.115 40 Y CB 1.112 39.565 38.460 -0.012 0.000 1.235 40 Y HN -0.029 nan 8.280 nan 0.000 0.468 41 P HA 0.165 nan 4.420 nan 0.000 0.272 41 P C -0.695 176.573 177.300 -0.053 0.000 1.223 41 P CA -0.336 62.826 63.100 0.104 0.000 0.784 41 P CB 0.546 32.290 31.700 0.073 0.000 0.923 42 L N 1.267 122.420 121.223 -0.117 0.000 2.473 42 L HA 0.208 4.548 4.340 0.000 0.000 0.268 42 L C 0.948 177.765 176.870 -0.090 0.000 1.215 42 L CA 0.284 55.009 54.840 -0.192 0.000 0.823 42 L CB -0.083 41.872 42.059 -0.174 0.000 1.099 42 L HN 0.425 nan 8.230 nan 0.000 0.483 43 E N 0.489 120.635 120.200 -0.089 0.000 2.392 43 E HA 0.377 4.727 4.350 0.000 0.000 0.269 43 E C -1.162 175.415 176.600 -0.039 0.000 0.924 43 E CA -1.022 55.347 56.400 -0.050 0.000 0.784 43 E CB 1.534 31.205 29.700 -0.048 0.000 1.292 43 E HN 0.472 nan 8.360 nan 0.000 0.447 44 N N 1.036 119.726 118.700 -0.017 0.000 2.445 44 N HA 0.032 4.772 4.740 0.000 0.000 0.264 44 N C 0.415 175.929 175.510 0.006 0.000 1.227 44 N CA 0.003 53.053 53.050 -0.001 0.000 0.963 44 N CB 0.660 39.154 38.487 0.010 0.000 1.188 44 N HN 0.512 nan 8.380 nan 0.000 0.491 45 E N -0.001 120.219 120.200 0.033 0.000 2.455 45 E HA -0.166 4.184 4.350 0.000 0.000 0.202 45 E C 0.148 176.806 176.600 0.097 0.000 1.045 45 E CA 0.712 57.153 56.400 0.068 0.000 0.872 45 E CB -0.054 29.747 29.700 0.168 0.000 0.792 45 E HN 0.517 nan 8.360 nan 0.000 0.542 46 D N -0.967 119.466 120.400 0.055 0.000 2.395 46 D HA 0.051 4.691 4.640 0.000 0.000 0.213 46 D C 1.304 177.615 176.300 0.020 0.000 1.110 46 D CA 0.533 54.558 54.000 0.043 0.000 0.835 46 D CB 0.592 41.409 40.800 0.029 0.000 0.965 46 D HN 0.170 nan 8.370 nan 0.000 0.505 47 G N 0.926 109.731 108.800 0.008 0.000 2.217 47 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 47 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 47 G C 0.589 175.485 174.900 -0.006 0.000 0.990 47 G CA 0.525 45.622 45.100 -0.006 0.000 0.627 47 G HN 0.725 nan 8.290 nan 0.000 0.522 48 T N -0.149 114.404 114.554 -0.001 0.000 2.868 48 T HA 0.570 4.920 4.350 0.000 0.000 0.292 48 T C -2.423 172.275 174.700 -0.003 0.000 1.028 48 T CA -1.356 60.744 62.100 -0.000 0.000 1.059 48 T CB 1.819 70.689 68.868 0.003 0.000 0.991 48 T HN 0.074 nan 8.240 nan 0.000 0.531 49 P HA 0.297 nan 4.420 nan 0.000 0.263 49 P C -0.475 176.826 177.300 0.002 0.000 1.195 49 P CA -0.060 63.040 63.100 0.001 0.000 0.762 49 P CB 0.105 31.809 31.700 0.008 0.000 0.799 50 A N 3.824 126.643 122.820 -0.002 0.000 2.351 50 A HA 0.477 4.797 4.320 0.000 0.000 0.257 50 A C 1.552 179.143 177.584 0.010 0.000 1.087 50 A CA 0.334 52.371 52.037 0.001 0.000 0.798 50 A CB 0.094 19.089 19.000 -0.009 0.000 1.033 50 A HN 0.560 nan 8.150 nan 0.000 0.488 51 A N 1.713 124.540 122.820 0.011 0.000 1.855 51 A HA -0.049 4.271 4.320 0.000 0.000 0.215 51 A C 1.280 178.875 177.584 0.019 0.000 1.191 51 A CA 1.289 53.334 52.037 0.014 0.000 0.613 51 A CB -0.433 18.574 19.000 0.012 0.000 0.829 51 A HN 0.779 nan 8.150 nan 0.000 0.442 52 N N 0.643 119.354 118.700 0.020 0.000 2.408 52 N HA 0.132 4.872 4.740 0.000 0.000 0.257 52 N C -0.110 175.426 175.510 0.044 0.000 1.064 52 N CA -0.038 53.029 53.050 0.027 0.000 0.952 52 N CB 0.993 39.494 38.487 0.023 0.000 1.093 52 N HN 0.259 nan 8.380 nan 0.000 0.490 53 Q N 2.091 121.929 119.800 0.063 0.000 2.247 53 Q HA 0.243 4.583 4.340 0.000 0.000 0.211 53 Q C 0.660 176.747 176.000 0.146 0.000 0.861 53 Q CA -0.173 55.697 55.803 0.112 0.000 0.949 53 Q CB 0.348 29.152 28.738 0.111 0.000 1.115 53 Q HN 0.900 nan 8.270 nan 0.000 0.507 54 G N 2.221 111.078 108.800 0.094 0.000 2.757 54 G HA2 -0.187 3.773 3.960 0.000 0.000 0.638 54 G HA3 -0.187 3.773 3.960 0.000 0.000 0.638 54 G C -1.920 172.986 174.900 0.011 0.000 1.344 54 G CA -0.223 44.927 45.100 0.082 0.000 0.855 54 G HN 0.104 nan 8.290 nan 0.000 0.537 55 P HA 0.192 nan 4.420 nan 0.000 0.231 55 P C 0.302 177.424 177.300 -0.296 0.000 1.168 55 P CA 0.674 63.619 63.100 -0.259 0.000 0.779 55 P CB 0.139 31.579 31.700 -0.434 0.000 0.844 56 F N 3.393 123.363 119.950 0.033 0.000 2.411 56 F HA 0.376 4.903 4.527 0.000 0.000 0.350 56 F C -1.487 174.280 175.800 -0.054 0.000 1.114 56 F CA -2.717 55.272 58.000 -0.019 0.000 1.135 56 F CB 0.199 39.105 39.000 -0.156 0.000 1.120 56 F HN -0.083 nan 8.300 nan 0.000 0.495 57 P HA 0.254 nan 4.420 nan 0.000 0.278 57 P C -0.678 176.615 177.300 -0.012 0.000 1.258 57 P CA -0.492 62.649 63.100 0.069 0.000 0.811 57 P CB 1.360 33.120 31.700 0.100 0.000 1.063 58 L N 2.363 123.575 121.223 -0.019 0.000 2.416 58 L HA 0.230 4.570 4.340 0.000 0.000 0.272 58 L C -1.357 175.477 176.870 -0.059 0.000 1.161 58 L CA -1.625 53.178 54.840 -0.061 0.000 0.845 58 L CB 0.129 42.177 42.059 -0.019 0.000 1.119 58 L HN 0.345 nan 8.230 nan 0.000 0.464 59 P HA 0.099 nan 4.420 nan 0.000 0.274 59 P C -1.271 176.002 177.300 -0.045 0.000 1.246 59 P CA -0.669 62.381 63.100 -0.082 0.000 0.795 59 P CB 0.601 32.222 31.700 -0.131 0.000 1.006 60 K N 1.459 121.842 120.400 -0.027 0.000 2.295 60 K HA 0.359 4.679 4.320 0.000 0.000 0.270 60 K C -2.339 174.240 176.600 -0.035 0.000 1.011 60 K CA -1.627 54.648 56.287 -0.020 0.000 0.953 60 K CB -0.830 31.665 32.500 -0.008 0.000 0.956 60 K HN 0.220 nan 8.250 nan 0.000 0.477 61 P HA -0.113 nan 4.420 nan 0.000 0.266 61 P C -1.296 175.959 177.300 -0.075 0.000 1.186 61 P CA 0.244 63.317 63.100 -0.044 0.000 0.767 61 P CB 0.393 32.076 31.700 -0.028 0.000 0.820 62 K N -0.216 120.115 120.400 -0.115 0.000 2.435 62 K HA 0.745 5.065 4.320 0.000 0.000 0.251 62 K C -1.355 175.094 176.600 -0.251 0.000 0.954 62 K CA -0.767 55.397 56.287 -0.206 0.000 0.820 62 K CB 1.575 33.898 32.500 -0.295 0.000 1.292 62 K HN 0.155 nan 8.250 nan 0.000 0.436 63 T N 2.272 116.653 114.554 -0.289 0.000 2.841 63 T HA 0.452 4.802 4.350 0.000 0.000 0.285 63 T C -1.222 173.312 174.700 -0.275 0.000 0.991 63 T CA -0.524 61.449 62.100 -0.210 0.000 0.966 63 T CB 0.234 69.051 68.868 -0.084 0.000 0.962 63 T HN 0.361 nan 8.240 nan 0.000 0.438 64 F N 2.418 122.363 119.950 -0.009 0.000 2.408 64 F HA 0.514 5.041 4.527 0.000 0.000 0.344 64 F C 0.603 176.393 175.800 -0.016 0.000 1.112 64 F CA -1.162 56.830 58.000 -0.013 0.000 1.096 64 F CB 0.728 39.721 39.000 -0.013 0.000 1.129 64 F HN 0.374 nan 8.300 nan 0.000 0.486 65 I N 5.343 126.006 120.570 0.156 0.000 2.287 65 I HA 0.178 4.348 4.170 0.000 0.000 0.290 65 I C -0.476 175.671 176.117 0.050 0.000 1.069 65 I CA -0.269 61.075 61.300 0.073 0.000 1.237 65 I CB 0.292 38.311 38.000 0.032 0.000 1.418 65 I HN 0.339 nan 8.210 nan 0.000 0.481 66 L N 8.742 129.985 121.223 0.033 0.000 2.380 66 L HA 0.351 4.691 4.340 0.000 0.000 0.273 66 L C -1.748 175.072 176.870 -0.083 0.000 1.138 66 L CA -1.599 53.229 54.840 -0.020 0.000 0.832 66 L CB 0.053 42.111 42.059 -0.001 0.000 1.124 66 L HN 0.361 nan 8.230 nan 0.000 0.454 67 P HA 0.081 nan 4.420 nan 0.000 0.279 67 P C -0.613 176.460 177.300 -0.379 0.000 1.282 67 P CA -0.227 62.630 63.100 -0.405 0.000 0.788 67 P CB 0.399 31.667 31.700 -0.720 0.000 1.139 68 H N -1.635 117.435 119.070 -0.000 0.000 2.770 68 H HA -0.156 4.400 4.556 0.000 0.000 0.309 68 H C 1.086 176.417 175.328 0.005 0.000 1.206 68 H CA 0.903 56.950 56.048 -0.001 0.000 1.147 68 H CB -2.669 27.089 29.762 -0.006 0.000 1.422 68 H HN 0.963 nan 8.280 nan 0.000 0.420 69 G N 0.796 109.632 108.800 0.061 0.000 2.395 69 G HA2 -0.371 3.589 3.960 0.000 0.000 0.300 69 G HA3 -0.371 3.589 3.960 0.000 0.000 0.300 69 G C 0.849 175.777 174.900 0.047 0.000 0.998 69 G CA 0.646 45.772 45.100 0.045 0.000 1.046 69 G HN 0.695 nan 8.290 nan 0.000 0.513 70 R N -0.221 120.302 120.500 0.038 0.000 2.586 70 R HA 0.435 4.775 4.340 0.000 0.000 0.336 70 R C 1.612 177.930 176.300 0.030 0.000 1.060 70 R CA 0.330 56.454 56.100 0.040 0.000 1.079 70 R CB 0.307 30.639 30.300 0.053 0.000 1.317 70 R HN 1.307 nan 8.270 nan 0.000 0.568 71 G N 1.174 109.989 108.800 0.025 0.000 2.498 71 G HA2 -0.325 3.635 3.960 0.000 0.000 0.245 71 G HA3 -0.325 3.635 3.960 0.000 0.000 0.245 71 G C -0.170 174.750 174.900 0.032 0.000 1.204 71 G CA -0.111 45.005 45.100 0.027 0.000 0.933 71 G HN 0.354 nan 8.290 nan 0.000 0.574 72 T N -2.515 112.065 114.554 0.044 0.000 2.843 72 T HA 0.677 5.027 4.350 0.000 0.000 0.302 72 T C -1.050 173.701 174.700 0.085 0.000 1.232 72 T CA -0.215 61.925 62.100 0.066 0.000 1.009 72 T CB 2.169 71.068 68.868 0.051 0.000 1.254 72 T HN 1.873 nan 8.240 nan 0.000 0.504 73 L N 1.539 122.848 121.223 0.144 0.000 2.381 73 L HA 0.665 5.005 4.340 0.000 0.000 0.274 73 L C -1.239 175.744 176.870 0.187 0.000 0.988 73 L CA -0.238 54.704 54.840 0.170 0.000 0.824 73 L CB 1.735 43.915 42.059 0.201 0.000 1.263 73 L HN 1.039 nan 8.230 nan 0.000 0.410 74 T N 4.934 119.554 114.554 0.109 0.000 2.786 74 T HA 0.646 4.996 4.350 0.000 0.000 0.283 74 T C -0.467 174.271 174.700 0.063 0.000 0.992 74 T CA -0.380 61.754 62.100 0.057 0.000 0.954 74 T CB 1.607 70.488 68.868 0.022 0.000 0.934 74 T HN 0.514 nan 8.240 nan 0.000 0.440 75 V N 2.207 122.150 119.914 0.049 0.000 2.888 75 V HA 0.751 4.871 4.120 0.000 0.000 0.309 75 V C -3.129 172.968 176.094 0.005 0.000 1.114 75 V CA -3.183 59.148 62.300 0.051 0.000 0.940 75 V CB 1.812 33.699 31.823 0.107 0.000 1.021 75 V HN 0.471 nan 8.190 nan 0.000 0.426 76 P HA 0.600 nan 4.420 nan 0.000 0.271 76 P C 0.177 177.493 177.300 0.026 0.000 1.233 76 P CA 0.528 63.641 63.100 0.022 0.000 0.789 76 P CB 0.896 32.605 31.700 0.014 0.000 0.951 77 G N 0.170 108.990 108.800 0.035 0.000 2.550 77 G HA2 0.533 4.493 3.960 0.000 0.000 0.293 77 G HA3 0.533 4.493 3.960 0.000 0.000 0.293 77 G C -3.073 171.846 174.900 0.030 0.000 1.402 77 G CA -0.899 44.219 45.100 0.030 0.000 0.784 77 G HN 0.252 nan 8.290 nan 0.000 0.482 78 P HA 0.333 nan 4.420 nan 0.000 0.268 78 P C -0.310 177.000 177.300 0.017 0.000 1.204 78 P CA -0.154 62.957 63.100 0.019 0.000 0.768 78 P CB 0.931 32.641 31.700 0.016 0.000 0.842 79 E N 1.936 122.143 120.200 0.011 0.000 2.558 79 E HA -0.052 4.298 4.350 0.000 0.000 0.255 79 E C 0.786 177.386 176.600 0.001 0.000 0.968 79 E CA 0.601 57.003 56.400 0.003 0.000 0.939 79 E CB 0.279 29.973 29.700 -0.010 0.000 0.921 79 E HN 0.413 nan 8.360 nan 0.000 0.477 80 S N 3.095 118.796 115.700 0.003 0.000 2.406 80 S HA -0.117 4.353 4.470 0.000 0.000 0.228 80 S C 0.809 175.405 174.600 -0.006 0.000 1.020 80 S CA 0.485 58.688 58.200 0.005 0.000 0.965 80 S CB -0.203 63.005 63.200 0.014 0.000 0.798 80 S HN 0.646 nan 8.310 nan 0.000 0.488 81 E N 2.086 122.271 120.200 -0.025 0.000 2.324 81 E HA 0.091 4.441 4.350 0.000 0.000 0.271 81 E C -0.495 176.078 176.600 -0.046 0.000 1.028 81 E CA 0.425 56.795 56.400 -0.050 0.000 0.890 81 E CB 0.455 30.107 29.700 -0.080 0.000 1.004 81 E HN 0.608 nan 8.360 nan 0.000 0.431 82 D N 2.796 123.168 120.400 -0.046 0.000 2.460 82 D HA -0.004 4.636 4.640 0.000 0.000 0.263 82 D C 0.105 176.381 176.300 -0.039 0.000 1.209 82 D CA -0.382 53.598 54.000 -0.034 0.000 0.818 82 D CB -0.123 40.669 40.800 -0.013 0.000 1.239 82 D HN 0.406 nan 8.370 nan 0.000 0.530 83 R N 0.784 121.248 120.500 -0.060 0.000 2.827 83 R HA 0.445 4.785 4.340 0.000 0.000 0.269 83 R C -2.197 174.062 176.300 -0.069 0.000 1.048 83 R CA -0.974 55.092 56.100 -0.057 0.000 1.173 83 R CB -1.084 29.154 30.300 -0.103 0.000 1.070 83 R HN -0.134 nan 8.270 nan 0.000 0.498 84 P HA 0.165 nan 4.420 nan 0.000 0.275 84 P C -0.795 176.466 177.300 -0.064 0.000 1.227 84 P CA -0.187 62.890 63.100 -0.038 0.000 0.781 84 P CB 0.587 32.280 31.700 -0.011 0.000 0.906 85 I N 2.287 122.823 120.570 -0.056 0.000 2.354 85 I HA 0.243 4.413 4.170 0.000 0.000 0.286 85 I C 0.602 176.702 176.117 -0.028 0.000 1.007 85 I CA -1.033 60.230 61.300 -0.063 0.000 1.167 85 I CB 0.827 38.790 38.000 -0.062 0.000 1.320 85 I HN 0.365 nan 8.210 nan 0.000 0.458 86 A N 8.535 131.339 122.820 -0.027 0.000 3.046 86 A HA 0.482 4.802 4.320 0.000 0.000 0.259 86 A C 0.060 177.643 177.584 -0.002 0.000 1.843 86 A CA 0.172 52.202 52.037 -0.012 0.000 1.451 86 A CB -0.604 18.388 19.000 -0.014 0.000 1.025 86 A HN 0.669 nan 8.150 nan 0.000 0.625 87 L N 0.013 121.247 121.223 0.018 0.000 2.393 87 L HA 0.794 5.134 4.340 0.000 0.000 0.260 87 L C -0.036 176.864 176.870 0.050 0.000 1.002 87 L CA -0.693 54.178 54.840 0.051 0.000 0.818 87 L CB 2.355 44.471 42.059 0.096 0.000 1.369 87 L HN 0.356 nan 8.230 nan 0.000 0.412 88 A N 1.749 124.584 122.820 0.025 0.000 2.414 88 A HA 0.642 4.962 4.320 0.000 0.000 0.306 88 A C -0.712 176.758 177.584 -0.191 0.000 1.054 88 A CA -0.642 51.360 52.037 -0.057 0.000 0.724 88 A CB 1.700 20.672 19.000 -0.047 0.000 1.267 88 A HN 0.775 nan 8.150 nan 0.000 0.418 89 R N 0.719 120.989 120.500 -0.383 0.000 2.698 89 R HA 0.170 4.510 4.340 0.000 0.000 0.266 89 R C 0.245 176.386 176.300 -0.265 0.000 1.026 89 R CA 0.873 56.608 56.100 -0.607 0.000 1.102 89 R CB 0.401 30.444 30.300 -0.428 0.000 0.978 89 R HN 0.751 nan 8.270 nan 0.000 0.436 90 T N 1.583 116.030 114.554 -0.178 0.000 2.990 90 T HA 0.263 4.613 4.350 0.000 0.000 0.249 90 T C -0.382 174.252 174.700 -0.109 0.000 1.039 90 T CA 0.600 62.660 62.100 -0.066 0.000 1.036 90 T CB 0.577 69.474 68.868 0.049 0.000 0.994 90 T HN 0.698 nan 8.240 nan 0.000 0.489 91 A N -0.152 122.578 122.820 -0.150 0.000 2.527 91 A HA 0.685 5.005 4.320 0.000 0.000 0.293 91 A C 0.856 178.332 177.584 -0.181 0.000 1.117 91 A CA -0.481 51.397 52.037 -0.264 0.000 0.723 91 A CB 0.867 19.483 19.000 -0.641 0.000 1.313 91 A HN -0.044 nan 8.150 nan 0.000 0.411 92 V N 0.792 120.600 119.914 -0.175 0.000 2.591 92 V HA -0.030 4.090 4.120 0.000 0.000 0.249 92 V C 1.396 177.449 176.094 -0.069 0.000 1.053 92 V CA 1.919 64.156 62.300 -0.105 0.000 1.068 92 V CB -0.626 31.143 31.823 -0.090 0.000 0.689 92 V HN 0.909 nan 8.190 nan 0.000 0.462 93 S N -0.208 115.438 115.700 -0.090 0.000 2.616 93 S HA 0.350 4.820 4.470 0.000 0.000 0.277 93 S C -0.118 174.552 174.600 0.115 0.000 1.234 93 S CA -0.765 57.437 58.200 0.003 0.000 1.028 93 S CB 1.214 64.420 63.200 0.010 0.000 0.988 93 S HN 0.348 nan 8.310 nan 0.000 0.522 94 E N 0.239 120.523 120.200 0.139 0.000 2.409 94 E HA 0.346 4.696 4.350 0.000 0.000 0.257 94 E C 1.205 177.966 176.600 0.268 0.000 1.150 94 E CA 0.958 57.463 56.400 0.174 0.000 0.942 94 E CB 0.353 30.114 29.700 0.102 0.000 0.979 94 E HN 1.209 nan 8.360 nan 0.000 0.447 95 G N 0.761 109.681 108.800 0.201 0.000 2.176 95 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 95 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 95 G C -0.216 174.641 174.900 -0.072 0.000 0.986 95 G CA -0.158 44.982 45.100 0.067 0.000 0.643 95 G HN 0.284 nan 8.290 nan 0.000 0.522 96 F N 0.680 120.674 119.950 0.072 0.000 2.541 96 F HA 0.681 5.208 4.527 0.000 0.000 0.331 96 F C -1.726 174.165 175.800 0.151 0.000 1.057 96 F CA -2.537 55.510 58.000 0.079 0.000 0.975 96 F CB 1.044 40.076 39.000 0.054 0.000 1.246 96 F HN -0.183 nan 8.300 nan 0.000 0.484 97 P HA 0.088 nan 4.420 nan 0.000 0.269 97 P C -1.243 176.283 177.300 0.378 0.000 1.217 97 P CA 0.100 63.340 63.100 0.233 0.000 0.783 97 P CB 0.289 32.076 31.700 0.145 0.000 0.898 98 H N 0.072 119.173 119.070 0.052 0.000 2.762 98 H HA 0.502 5.058 4.556 0.000 0.000 0.310 98 H C -0.287 175.060 175.328 0.032 0.000 1.004 98 H CA -1.051 55.019 56.048 0.037 0.000 1.267 98 H CB 1.363 31.137 29.762 0.020 0.000 1.437 98 H HN 0.458 nan 8.280 nan 0.000 0.498 99 A N 5.041 127.933 122.820 0.120 0.000 2.351 99 A HA 0.322 4.643 4.320 0.000 0.000 0.257 99 A C -2.343 175.272 177.584 0.051 0.000 1.087 99 A CA -1.472 50.613 52.037 0.080 0.000 0.798 99 A CB 0.061 19.094 19.000 0.055 0.000 1.033 99 A HN 0.414 nan 8.150 nan 0.000 0.488 100 P HA 0.089 nan 4.420 nan 0.000 0.267 100 P C 0.904 178.195 177.300 -0.014 0.000 1.205 100 P CA 0.460 63.553 63.100 -0.011 0.000 0.765 100 P CB 0.702 32.362 31.700 -0.066 0.000 0.828 101 T N -0.255 114.290 114.554 -0.015 0.000 3.067 101 T HA 0.219 4.569 4.350 0.000 0.000 0.257 101 T C 1.039 175.727 174.700 -0.020 0.000 1.105 101 T CA 0.893 62.984 62.100 -0.014 0.000 1.104 101 T CB -0.205 68.657 68.868 -0.010 0.000 0.925 101 T HN 0.427 nan 8.240 nan 0.000 0.498 102 G N 0.275 109.056 108.800 -0.032 0.000 3.382 102 G HA2 0.395 4.355 3.960 0.000 0.000 0.183 102 G HA3 0.395 4.355 3.960 0.000 0.000 0.183 102 G C -1.567 173.296 174.900 -0.063 0.000 1.246 102 G CA -0.249 44.830 45.100 -0.034 0.000 0.828 102 G HN 0.255 nan 8.290 nan 0.000 0.728 103 D N 1.346 121.707 120.400 -0.065 0.000 2.392 103 D HA 0.348 4.988 4.640 0.000 0.000 0.228 103 D C -1.263 174.948 176.300 -0.148 0.000 1.074 103 D CA -1.928 52.007 54.000 -0.107 0.000 0.838 103 D CB 2.364 43.129 40.800 -0.058 0.000 1.067 103 D HN -0.046 nan 8.370 nan 0.000 0.511 104 P HA -0.158 nan 4.420 nan 0.000 0.216 104 P C 1.683 178.850 177.300 -0.222 0.000 1.150 104 P CA 0.812 63.701 63.100 -0.352 0.000 0.837 104 P CB 0.342 31.548 31.700 -0.824 0.000 0.786 105 M N -0.029 119.421 119.600 -0.249 0.000 2.117 105 M HA -0.103 4.377 4.480 0.000 0.000 0.262 105 M C 1.990 178.355 176.300 0.109 0.000 1.065 105 M CA 1.806 57.043 55.300 -0.105 0.000 1.114 105 M CB -1.114 31.365 32.600 -0.203 0.000 1.361 105 M HN 0.046 nan 8.290 nan 0.000 0.408 106 K N -0.318 120.132 120.400 0.084 0.000 2.186 106 K HA -0.056 4.264 4.320 0.000 0.000 0.202 106 K C 1.316 178.004 176.600 0.147 0.000 1.052 106 K CA 0.758 57.126 56.287 0.135 0.000 0.965 106 K CB 0.068 32.617 32.500 0.081 0.000 0.746 106 K HN 0.233 nan 8.250 nan 0.000 0.457 107 D N 0.211 120.666 120.400 0.091 0.000 2.347 107 D HA 0.006 4.646 4.640 0.000 0.000 0.213 107 D C 0.659 177.043 176.300 0.140 0.000 0.985 107 D CA 0.742 54.801 54.000 0.097 0.000 0.879 107 D CB 0.292 41.104 40.800 0.020 0.000 0.919 107 D HN 0.340 nan 8.370 nan 0.000 0.526 108 G N 1.099 110.009 108.800 0.184 0.000 2.368 108 G HA2 -0.132 3.828 3.960 0.000 0.000 0.290 108 G HA3 -0.132 3.828 3.960 0.000 0.000 0.290 108 G C 0.209 175.096 174.900 -0.022 0.000 1.098 108 G CA 0.435 45.655 45.100 0.201 0.000 1.073 108 G HN 0.420 nan 8.290 nan 0.000 0.511 109 V N -2.261 117.659 119.914 0.010 0.000 3.141 109 V HA 1.027 5.147 4.120 0.000 0.000 0.312 109 V C 1.390 177.531 176.094 0.078 0.000 1.157 109 V CA 0.156 62.451 62.300 -0.008 0.000 1.041 109 V CB 1.370 33.178 31.823 -0.024 0.000 1.071 109 V HN 2.410 nan 8.190 nan 0.000 0.441 110 G N 1.596 110.440 108.800 0.073 0.000 2.552 110 G HA2 -0.173 3.787 3.960 0.000 0.000 0.265 110 G HA3 -0.173 3.787 3.960 0.000 0.000 0.265 110 G C -1.190 173.770 174.900 0.099 0.000 1.234 110 G CA 0.242 45.417 45.100 0.125 0.000 0.944 110 G HN 1.031 nan 8.290 nan 0.000 0.568 111 P HA 0.182 nan 4.420 nan 0.000 0.236 111 P C 0.730 178.076 177.300 0.077 0.000 1.172 111 P CA 1.861 64.976 63.100 0.024 0.000 0.759 111 P CB -0.118 31.536 31.700 -0.078 0.000 0.843 112 A N -0.817 122.098 122.820 0.157 0.000 2.630 112 A HA 0.359 4.679 4.320 0.000 0.000 0.290 112 A C 0.705 178.398 177.584 0.181 0.000 1.267 112 A CA -0.193 51.943 52.037 0.165 0.000 0.950 112 A CB -0.203 18.904 19.000 0.179 0.000 1.144 112 A HN 0.046 nan 8.150 nan 0.000 0.527 113 S N 1.380 117.149 115.700 0.114 0.000 2.603 113 S HA 0.547 5.017 4.470 0.000 0.000 0.268 113 S C -0.296 174.396 174.600 0.154 0.000 1.317 113 S CA -0.241 57.984 58.200 0.043 0.000 1.012 113 S CB 0.417 63.597 63.200 -0.033 0.000 0.926 113 S HN 0.696 nan 8.310 nan 0.000 0.539 114 W N -0.458 120.857 121.300 0.025 0.000 3.083 114 W HA 0.722 5.382 4.660 0.000 0.000 0.333 114 W C -2.089 174.437 176.519 0.011 0.000 1.217 114 W CA -1.035 56.323 57.345 0.021 0.000 1.170 114 W CB 0.328 29.803 29.460 0.025 0.000 1.437 114 W HN 0.296 nan 8.180 nan 0.000 0.557 115 V N 2.131 122.226 119.914 0.302 0.000 2.667 115 V HA 0.534 4.654 4.120 0.000 0.000 0.308 115 V C 0.547 176.852 176.094 0.351 0.000 1.048 115 V CA -0.796 61.593 62.300 0.149 0.000 0.928 115 V CB 1.480 33.350 31.823 0.079 0.000 1.004 115 V HN 0.718 nan 8.190 nan 0.000 0.444 116 A N 5.055 128.020 122.820 0.240 0.000 3.026 116 A HA 0.281 4.601 4.320 0.000 0.000 0.272 116 A C 0.727 178.410 177.584 0.165 0.000 1.782 116 A CA -0.114 52.102 52.037 0.299 0.000 1.451 116 A CB -0.750 18.378 19.000 0.214 0.000 1.081 116 A HN 0.796 nan 8.150 nan 0.000 0.611 117 R N 0.503 121.094 120.500 0.152 0.000 2.707 117 R HA 0.221 4.561 4.340 0.000 0.000 0.270 117 R C 0.673 177.013 176.300 0.067 0.000 1.083 117 R CA -0.739 55.414 56.100 0.088 0.000 1.182 117 R CB 0.639 30.984 30.300 0.075 0.000 1.084 117 R HN 0.695 nan 8.270 nan 0.000 0.528 118 R N 1.466 121.995 120.500 0.048 0.000 2.494 118 R HA -0.159 4.181 4.340 0.000 0.000 0.291 118 R C -0.263 176.054 176.300 0.028 0.000 0.953 118 R CA 0.386 56.508 56.100 0.038 0.000 1.098 118 R CB 0.215 30.535 30.300 0.033 0.000 0.911 118 R HN 0.503 nan 8.270 nan 0.000 0.407 119 D N 5.309 125.722 120.400 0.022 0.000 3.032 119 D HA 0.158 4.798 4.640 0.000 0.000 0.241 119 D C -0.599 175.703 176.300 0.004 0.000 1.196 119 D CA 0.176 54.178 54.000 0.004 0.000 0.927 119 D CB -0.269 40.529 40.800 -0.003 0.000 1.129 119 D HN 0.355 nan 8.370 nan 0.000 0.458 120 L N 0.116 121.346 121.223 0.012 0.000 2.359 120 L HA 0.574 4.914 4.340 0.000 0.000 0.256 120 L C -2.385 174.497 176.870 0.019 0.000 1.026 120 L CA -2.344 52.505 54.840 0.016 0.000 0.828 120 L CB 2.519 44.593 42.059 0.024 0.000 1.406 120 L HN -0.147 nan 8.230 nan 0.000 0.413 121 P HA 0.182 nan 4.420 nan 0.000 0.281 121 P C -1.340 175.981 177.300 0.036 0.000 1.264 121 P CA -0.580 62.540 63.100 0.033 0.000 0.824 121 P CB 0.690 32.414 31.700 0.039 0.000 1.092 122 E N 0.884 121.111 120.200 0.045 0.000 2.289 122 E HA 0.244 4.594 4.350 0.000 0.000 0.278 122 E C -0.909 175.709 176.600 0.030 0.000 1.032 122 E CA -0.427 56.000 56.400 0.044 0.000 0.854 122 E CB 0.242 29.971 29.700 0.049 0.000 1.046 122 E HN 0.161 nan 8.360 nan 0.000 0.409 123 L N 3.860 125.092 121.223 0.015 0.000 2.352 123 L HA 0.272 4.612 4.340 0.000 0.000 0.269 123 L C 0.250 177.100 176.870 -0.033 0.000 1.034 123 L CA -0.379 54.423 54.840 -0.062 0.000 0.806 123 L CB 1.130 43.032 42.059 -0.262 0.000 1.244 123 L HN 0.664 nan 8.230 nan 0.000 0.447 124 D N -0.163 120.199 120.400 -0.062 0.000 2.507 124 D HA 0.270 4.910 4.640 0.000 0.000 0.280 124 D C 1.248 177.489 176.300 -0.099 0.000 1.219 124 D CA -0.043 53.927 54.000 -0.050 0.000 1.085 124 D CB -0.139 40.648 40.800 -0.022 0.000 1.134 124 D HN 0.516 nan 8.370 nan 0.000 0.583 125 G N -1.695 106.985 108.800 -0.199 0.000 2.450 125 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 125 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 125 G C 1.113 175.895 174.900 -0.196 0.000 1.130 125 G CA 1.135 46.111 45.100 -0.207 0.000 0.760 125 G HN 0.660 nan 8.290 nan 0.000 0.557 126 H N -1.011 117.996 119.070 -0.106 0.000 2.497 126 H HA 0.345 4.901 4.556 0.000 0.000 0.282 126 H C 2.103 177.150 175.328 -0.468 0.000 1.003 126 H CA 0.404 56.279 56.048 -0.288 0.000 1.307 126 H CB 0.500 29.973 29.762 -0.482 0.000 1.437 126 H HN 0.448 nan 8.280 nan 0.000 0.544 127 G N -0.050 108.478 108.800 -0.453 0.000 2.175 127 G HA2 -0.208 3.752 3.960 0.000 0.000 0.182 127 G HA3 -0.208 3.752 3.960 0.000 0.000 0.182 127 G C -0.462 174.248 174.900 -0.316 0.000 1.003 127 G CA -0.470 44.288 45.100 -0.570 0.000 0.666 127 G HN 0.508 nan 8.290 nan 0.000 0.506 128 H N 0.521 119.553 119.070 -0.064 0.000 2.505 128 H HA 0.483 5.039 4.556 0.000 0.000 0.351 128 H C 0.372 175.674 175.328 -0.043 0.000 1.151 128 H CA -0.759 55.274 56.048 -0.025 0.000 1.339 128 H CB 0.544 30.331 29.762 0.041 0.000 1.483 128 H HN 0.093 nan 8.280 nan 0.000 0.558 129 N N 1.788 120.547 118.700 0.099 0.000 2.412 129 N HA -0.078 4.662 4.740 0.000 0.000 0.258 129 N C 1.149 176.688 175.510 0.048 0.000 1.236 129 N CA 0.201 53.278 53.050 0.045 0.000 0.882 129 N CB 0.716 39.219 38.487 0.026 0.000 1.066 129 N HN 0.599 nan 8.380 nan 0.000 0.465 130 K N 2.277 122.703 120.400 0.044 0.000 2.026 130 K HA 0.019 4.339 4.320 0.000 0.000 0.208 130 K C 0.180 176.800 176.600 0.033 0.000 1.048 130 K CA 0.951 57.264 56.287 0.043 0.000 0.929 130 K CB 0.147 32.676 32.500 0.048 0.000 0.713 130 K HN 0.524 nan 8.250 nan 0.000 0.439 131 I N 0.755 121.367 120.570 0.070 0.000 2.498 131 I HA 0.262 4.432 4.170 0.000 0.000 0.301 131 I C -0.389 175.754 176.117 0.044 0.000 0.984 131 I CA -0.697 60.665 61.300 0.104 0.000 1.204 131 I CB 1.768 39.922 38.000 0.257 0.000 1.362 131 I HN -0.015 nan 8.210 nan 0.000 0.471 132 K N 5.918 126.277 120.400 -0.067 0.000 2.572 132 K HA 0.396 4.716 4.320 0.000 0.000 0.263 132 K C -2.892 173.329 176.600 -0.632 0.000 0.932 132 K CA -1.495 54.585 56.287 -0.345 0.000 0.838 132 K CB 2.576 34.905 32.500 -0.284 0.000 1.366 132 K HN 0.166 nan 8.250 nan 0.000 0.425 133 P HA -0.024 nan 4.420 nan 0.000 0.267 133 P C 0.541 177.524 177.300 -0.529 0.000 1.205 133 P CA 0.075 62.423 63.100 -1.253 0.000 0.765 133 P CB 0.710 31.613 31.700 -1.329 0.000 0.828 134 M N 4.030 123.447 119.600 -0.305 0.000 2.144 134 M HA -0.230 4.250 4.480 0.000 0.000 0.260 134 M C 2.044 178.289 176.300 -0.091 0.000 1.067 134 M CA 2.030 57.246 55.300 -0.140 0.000 1.095 134 M CB -0.336 32.252 32.600 -0.019 0.000 1.365 134 M HN 0.304 nan 8.290 nan 0.000 0.406 135 K N -0.182 120.153 120.400 -0.110 0.000 2.211 135 K HA -0.130 4.190 4.320 0.000 0.000 0.204 135 K C 1.190 177.741 176.600 -0.082 0.000 1.047 135 K CA 1.641 57.887 56.287 -0.068 0.000 0.935 135 K CB -0.298 32.163 32.500 -0.065 0.000 0.728 135 K HN 0.406 nan 8.250 nan 0.000 0.452 136 A N 0.549 123.281 122.820 -0.146 0.000 2.387 136 A HA 0.438 4.758 4.320 0.000 0.000 0.234 136 A C 0.606 178.121 177.584 -0.113 0.000 1.253 136 A CA 0.060 52.016 52.037 -0.135 0.000 0.894 136 A CB 0.237 19.124 19.000 -0.189 0.000 0.963 136 A HN 0.361 nan 8.150 nan 0.000 0.508 137 A N 0.899 123.668 122.820 -0.085 0.000 2.444 137 A HA 0.650 4.970 4.320 0.000 0.000 0.332 137 A C 0.644 178.336 177.584 0.180 0.000 1.430 137 A CA 0.095 52.121 52.037 -0.018 0.000 0.975 137 A CB -0.548 18.329 19.000 -0.204 0.000 1.147 137 A HN 1.171 nan 8.150 nan 0.000 0.524 138 A N 1.877 124.773 122.820 0.128 0.000 2.563 138 A HA 0.427 4.747 4.320 0.000 0.000 0.256 138 A C 1.686 179.359 177.584 0.149 0.000 1.056 138 A CA 1.035 53.136 52.037 0.107 0.000 0.775 138 A CB -0.708 18.317 19.000 0.042 0.000 0.973 138 A HN 2.606 nan 8.150 nan 0.000 0.516 139 G N 1.755 110.607 108.800 0.087 0.000 2.225 139 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 139 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 139 G C 0.090 175.014 174.900 0.040 0.000 0.988 139 G CA 0.326 45.433 45.100 0.012 0.000 0.625 139 G HN 0.711 nan 8.290 nan 0.000 0.527 140 F N 3.374 123.385 119.950 0.102 0.000 2.443 140 F HA 0.630 5.158 4.527 0.000 0.000 0.353 140 F C 1.205 177.114 175.800 0.182 0.000 1.101 140 F CA 0.564 58.632 58.000 0.113 0.000 1.226 140 F CB 0.755 39.768 39.000 0.022 0.000 1.140 140 F HN 0.459 nan 8.300 nan 0.000 0.557 141 H N -0.274 118.876 119.070 0.133 0.000 3.014 141 H HA 0.429 4.985 4.556 0.000 0.000 0.337 141 H C -1.584 173.794 175.328 0.083 0.000 1.320 141 H CA -1.231 54.868 56.048 0.085 0.000 1.128 141 H CB 0.358 30.138 29.762 0.030 0.000 1.862 141 H HN 0.268 nan 8.280 nan 0.000 0.536 142 V N 2.465 122.415 119.914 0.060 0.000 2.479 142 V HA 0.049 4.169 4.120 0.000 0.000 0.281 142 V C 1.313 177.386 176.094 -0.035 0.000 1.031 142 V CA 0.869 63.167 62.300 -0.003 0.000 1.038 142 V CB 0.902 32.757 31.823 0.052 0.000 0.981 142 V HN 0.909 nan 8.190 nan 0.000 0.478 143 S N 2.998 118.630 115.700 -0.112 0.000 2.502 143 S HA 0.606 5.076 4.470 0.000 0.000 0.215 143 S C 0.465 175.063 174.600 -0.004 0.000 1.009 143 S CA 0.301 58.461 58.200 -0.067 0.000 0.908 143 S CB 0.573 63.683 63.200 -0.150 0.000 0.801 143 S HN 1.188 nan 8.310 nan 0.000 0.505 144 A N -0.137 122.682 122.820 -0.003 0.000 2.594 144 A HA 0.750 5.070 4.320 0.000 0.000 0.296 144 A C 0.213 177.805 177.584 0.013 0.000 1.061 144 A CA -0.204 51.838 52.037 0.009 0.000 0.689 144 A CB 0.559 19.562 19.000 0.004 0.000 1.280 144 A HN 1.709 nan 8.150 nan 0.000 0.406 145 G N 0.300 109.110 108.800 0.017 0.000 2.757 145 G HA2 0.307 4.267 3.960 0.000 0.000 0.638 145 G HA3 0.307 4.267 3.960 0.000 0.000 0.638 145 G C -0.361 174.553 174.900 0.024 0.000 1.344 145 G CA -0.026 45.086 45.100 0.019 0.000 0.855 145 G HN 1.784 nan 8.290 nan 0.000 0.537 146 K N 0.483 120.898 120.400 0.025 0.000 2.379 146 K HA 0.324 4.644 4.320 0.000 0.000 0.284 146 K C 0.593 177.214 176.600 0.035 0.000 1.044 146 K CA -0.263 56.042 56.287 0.029 0.000 0.974 146 K CB 0.447 32.964 32.500 0.028 0.000 0.962 146 K HN 0.653 nan 8.250 nan 0.000 0.474 147 N N 6.027 124.750 118.700 0.038 0.000 2.442 147 N HA 0.073 4.814 4.740 0.000 0.000 0.265 147 N C -1.814 173.724 175.510 0.047 0.000 1.138 147 N CA -1.788 51.289 53.050 0.045 0.000 0.956 147 N CB 1.030 39.546 38.487 0.049 0.000 1.067 147 N HN 0.495 nan 8.380 nan 0.000 0.474 148 P HA 0.038 nan 4.420 nan 0.000 0.227 148 P C 0.523 177.858 177.300 0.057 0.000 1.161 148 P CA 0.331 63.464 63.100 0.055 0.000 0.788 148 P CB 0.465 32.203 31.700 0.063 0.000 0.822 149 I N 0.652 121.259 120.570 0.061 0.000 2.741 149 I HA 0.034 4.204 4.170 0.000 0.000 0.288 149 I C 1.695 177.840 176.117 0.047 0.000 1.192 149 I CA 1.529 62.866 61.300 0.060 0.000 1.426 149 I CB -0.404 37.634 38.000 0.063 0.000 1.367 149 I HN 0.204 nan 8.210 nan 0.000 0.563 150 G N 5.147 113.973 108.800 0.043 0.000 2.234 150 G HA2 -0.229 3.731 3.960 0.000 0.000 0.235 150 G HA3 -0.229 3.731 3.960 0.000 0.000 0.235 150 G C 0.197 175.114 174.900 0.028 0.000 0.997 150 G CA -0.533 44.587 45.100 0.033 0.000 0.623 150 G HN 0.454 nan 8.290 nan 0.000 0.514 151 L N 2.915 124.157 121.223 0.032 0.000 2.417 151 L HA 0.403 4.743 4.340 0.000 0.000 0.268 151 L C -1.429 175.453 176.870 0.020 0.000 1.158 151 L CA -1.845 53.012 54.840 0.028 0.000 0.819 151 L CB 0.883 42.963 42.059 0.036 0.000 1.112 151 L HN 0.033 nan 8.230 nan 0.000 0.458 152 P HA 0.130 nan 4.420 nan 0.000 0.279 152 P C -0.982 176.312 177.300 -0.009 0.000 1.239 152 P CA -0.286 62.809 63.100 -0.008 0.000 0.789 152 P CB 1.534 33.229 31.700 -0.010 0.000 0.933 153 V N 4.365 124.251 119.914 -0.047 0.000 2.370 153 V HA 0.381 4.501 4.120 0.000 0.000 0.283 153 V C 0.803 176.819 176.094 -0.130 0.000 1.023 153 V CA -0.538 61.727 62.300 -0.058 0.000 0.857 153 V CB 1.056 32.845 31.823 -0.057 0.000 0.985 153 V HN 0.539 nan 8.190 nan 0.000 0.443 154 R N 2.718 123.175 120.500 -0.071 0.000 2.532 154 R HA 0.685 5.025 4.340 0.000 0.000 0.295 154 R C 0.277 176.474 176.300 -0.171 0.000 0.968 154 R CA -0.255 55.794 56.100 -0.086 0.000 0.916 154 R CB 1.714 32.048 30.300 0.057 0.000 1.124 154 R HN 0.877 nan 8.270 nan 0.000 0.463 155 G N 0.539 109.265 108.800 -0.124 0.000 2.531 155 G HA2 0.170 4.130 3.960 0.000 0.000 0.313 155 G HA3 0.170 4.130 3.960 0.000 0.000 0.313 155 G C 0.930 175.788 174.900 -0.070 0.000 1.238 155 G CA -0.482 44.600 45.100 -0.031 0.000 0.994 155 G HN 0.961 nan 8.290 nan 0.000 0.493 156 C N -0.735 118.561 119.300 -0.006 0.000 2.449 156 C HA 0.022 4.482 4.460 0.000 0.000 0.283 156 C C 1.617 176.665 174.990 0.096 0.000 1.453 156 C CA 0.822 59.886 59.018 0.076 0.000 1.779 156 C CB -0.899 26.887 27.740 0.077 0.000 1.779 156 C HN 0.657 nan 8.230 nan 0.000 0.546 157 D N 0.783 121.227 120.400 0.072 0.000 2.340 157 D HA 0.024 4.664 4.640 0.000 0.000 0.220 157 D C 1.101 177.436 176.300 0.059 0.000 1.039 157 D CA 0.007 54.044 54.000 0.061 0.000 0.866 157 D CB -0.675 40.156 40.800 0.052 0.000 0.913 157 D HN 0.680 nan 8.370 nan 0.000 0.523 158 L N -0.667 120.603 121.223 0.080 0.000 3.898 158 L HA -0.186 4.154 4.340 0.000 0.000 0.407 158 L C -0.535 176.357 176.870 0.038 0.000 1.207 158 L CA 0.756 55.645 54.840 0.082 0.000 0.931 158 L CB -1.570 40.533 42.059 0.074 0.000 2.014 158 L HN 0.162 nan 8.230 nan 0.000 0.858 159 E N 0.118 120.323 120.200 0.009 0.000 2.244 159 E HA 0.583 4.933 4.350 0.000 0.000 0.266 159 E C -0.224 176.334 176.600 -0.070 0.000 0.914 159 E CA -1.103 55.284 56.400 -0.021 0.000 0.794 159 E CB 2.330 32.017 29.700 -0.021 0.000 1.210 159 E HN -0.057 nan 8.360 nan 0.000 0.414 160 I N 1.497 122.019 120.570 -0.080 0.000 2.471 160 I HA 0.065 4.235 4.170 0.000 0.000 0.286 160 I C 1.079 177.071 176.117 -0.209 0.000 1.079 160 I CA 0.440 61.663 61.300 -0.127 0.000 1.398 160 I CB 0.993 38.943 38.000 -0.084 0.000 1.403 160 I HN 0.661 nan 8.210 nan 0.000 0.530 161 A N 4.135 126.729 122.820 -0.377 0.000 2.288 161 A HA 0.731 5.051 4.320 0.000 0.000 0.216 161 A C 0.908 178.238 177.584 -0.424 0.000 1.199 161 A CA 0.721 52.411 52.037 -0.578 0.000 0.891 161 A CB -0.127 17.980 19.000 -1.488 0.000 0.923 161 A HN 0.875 nan 8.150 nan 0.000 0.500 162 G N -0.282 108.349 108.800 -0.281 0.000 2.367 162 G HA2 0.419 4.380 3.960 0.000 0.000 0.272 162 G HA3 0.419 4.380 3.960 0.000 0.000 0.272 162 G C -1.540 173.307 174.900 -0.088 0.000 1.271 162 G CA -0.194 44.817 45.100 -0.148 0.000 0.893 162 G HN 0.711 nan 8.290 nan 0.000 0.485 163 K N -0.995 119.384 120.400 -0.036 0.000 2.502 163 K HA 0.730 5.050 4.320 0.000 0.000 0.257 163 K C -1.056 175.558 176.600 0.024 0.000 0.938 163 K CA -0.934 55.349 56.287 -0.006 0.000 0.819 163 K CB 2.555 35.054 32.500 -0.002 0.000 1.333 163 K HN 0.476 nan 8.250 nan 0.000 0.434 164 V N 2.742 122.679 119.914 0.039 0.000 2.508 164 V HA 0.031 4.151 4.120 0.000 0.000 0.281 164 V C 1.075 177.208 176.094 0.065 0.000 1.041 164 V CA -0.269 62.069 62.300 0.064 0.000 1.016 164 V CB 0.909 32.775 31.823 0.072 0.000 0.984 164 V HN 0.759 nan 8.190 nan 0.000 0.478 165 V N -0.192 119.770 119.914 0.081 0.000 3.605 165 V HA 0.504 4.624 4.120 0.000 0.000 0.284 165 V C 0.211 176.363 176.094 0.097 0.000 1.386 165 V CA 0.457 62.803 62.300 0.077 0.000 1.053 165 V CB 0.452 32.317 31.823 0.070 0.000 0.857 165 V HN 0.800 nan 8.190 nan 0.000 0.436 166 D N -1.072 119.410 120.400 0.136 0.000 2.764 166 D HA 0.510 5.150 4.640 0.000 0.000 0.293 166 D C -1.682 174.751 176.300 0.222 0.000 1.287 166 D CA -0.393 53.701 54.000 0.156 0.000 0.768 166 D CB 1.964 42.861 40.800 0.162 0.000 1.288 166 D HN 0.125 nan 8.370 nan 0.000 0.426 167 I N 1.140 121.835 120.570 0.209 0.000 2.466 167 I HA 0.366 4.536 4.170 0.000 0.000 0.289 167 I C -0.855 175.438 176.117 0.295 0.000 1.026 167 I CA -0.756 60.692 61.300 0.247 0.000 1.078 167 I CB 1.599 39.685 38.000 0.143 0.000 1.249 167 I HN 0.205 nan 8.210 nan 0.000 0.429 168 W N 6.755 128.099 121.300 0.074 0.000 2.331 168 W HA 0.509 5.169 4.660 0.000 0.000 0.306 168 W C -0.072 176.470 176.519 0.037 0.000 1.162 168 W CA -0.723 56.658 57.345 0.061 0.000 1.232 168 W CB 1.253 30.788 29.460 0.125 0.000 1.235 168 W HN 0.157 nan 8.180 nan 0.000 0.479 169 V N 0.699 120.653 119.914 0.067 0.000 2.630 169 V HA 0.473 4.593 4.120 0.000 0.000 0.305 169 V C -0.308 175.736 176.094 -0.083 0.000 1.046 169 V CA -0.998 61.272 62.300 -0.050 0.000 0.934 169 V CB 2.023 33.697 31.823 -0.249 0.000 1.003 169 V HN 0.478 nan 8.190 nan 0.000 0.451 170 D N 2.533 122.904 120.400 -0.048 0.000 2.339 170 D HA 0.336 4.976 4.640 0.000 0.000 0.241 170 D C 1.006 177.254 176.300 -0.086 0.000 1.183 170 D CA -0.079 53.906 54.000 -0.025 0.000 0.859 170 D CB 1.320 42.129 40.800 0.015 0.000 1.067 170 D HN 0.614 nan 8.370 nan 0.000 0.484 171 I N 4.890 125.380 120.570 -0.134 0.000 2.163 171 I HA -0.149 4.022 4.170 0.000 0.000 0.240 171 I C -0.668 175.520 176.117 0.119 0.000 1.081 171 I CA 0.620 61.852 61.300 -0.112 0.000 1.353 171 I CB -1.076 36.855 38.000 -0.115 0.000 1.054 171 I HN 0.370 nan 8.210 nan 0.000 0.407 172 P HA -0.164 nan 4.420 nan 0.000 0.216 172 P C 1.192 178.548 177.300 0.094 0.000 1.150 172 P CA 1.428 64.587 63.100 0.099 0.000 0.837 172 P CB 0.005 31.737 31.700 0.053 0.000 0.786 173 E N -1.045 119.200 120.200 0.075 0.000 2.474 173 E HA 0.033 4.383 4.350 0.000 0.000 0.195 173 E C -0.172 176.483 176.600 0.091 0.000 1.039 173 E CA -0.028 56.412 56.400 0.067 0.000 0.881 173 E CB -0.045 29.678 29.700 0.039 0.000 0.970 173 E HN 0.270 nan 8.360 nan 0.000 0.486 174 Q N 0.360 120.251 119.800 0.150 0.000 2.437 174 Q HA -0.211 4.129 4.340 0.000 0.000 0.354 174 Q C -0.238 175.840 176.000 0.130 0.000 1.402 174 Q CA 0.825 56.772 55.803 0.239 0.000 1.020 174 Q CB -1.729 27.160 28.738 0.250 0.000 1.220 174 Q HN 0.371 nan 8.270 nan 0.000 0.368 175 M N -2.604 117.039 119.600 0.071 0.000 2.531 175 M HA 0.794 5.274 4.480 0.000 0.000 0.286 175 M C -1.040 175.275 176.300 0.026 0.000 1.232 175 M CA -0.754 54.571 55.300 0.041 0.000 0.877 175 M CB 1.926 34.538 32.600 0.020 0.000 1.726 175 M HN 0.065 nan 8.290 nan 0.000 0.463 176 A N 2.274 125.110 122.820 0.026 0.000 2.454 176 A HA 0.498 4.818 4.320 0.000 0.000 0.260 176 A C 0.349 177.928 177.584 -0.010 0.000 1.106 176 A CA -0.443 51.615 52.037 0.034 0.000 0.780 176 A CB 0.198 19.221 19.000 0.039 0.000 1.044 176 A HN 1.036 nan 8.150 nan 0.000 0.498 177 R N 0.883 121.384 120.500 0.003 0.000 2.276 177 R HA 0.290 4.630 4.340 0.000 0.000 0.195 177 R C -0.899 175.126 176.300 -0.458 0.000 0.908 177 R CA 0.594 56.576 56.100 -0.197 0.000 1.083 177 R CB 0.444 30.674 30.300 -0.117 0.000 1.182 177 R HN 0.689 nan 8.270 nan 0.000 0.608 178 F N -0.026 119.954 119.950 0.051 0.000 2.626 178 F HA 0.470 4.997 4.527 0.000 0.000 0.311 178 F C -0.655 175.168 175.800 0.038 0.000 1.088 178 F CA -0.881 57.109 58.000 -0.017 0.000 0.949 178 F CB 1.641 40.539 39.000 -0.169 0.000 1.322 178 F HN -0.300 nan 8.300 nan 0.000 0.461 179 L N 1.553 122.906 121.223 0.218 0.000 2.333 179 L HA 0.418 4.758 4.340 0.000 0.000 0.280 179 L C -0.468 176.474 176.870 0.120 0.000 1.004 179 L CA -0.620 54.323 54.840 0.171 0.000 0.820 179 L CB 1.918 44.053 42.059 0.127 0.000 1.247 179 L HN 0.632 nan 8.230 nan 0.000 0.416 180 E N 2.682 122.976 120.200 0.158 0.000 2.194 180 E HA 0.351 4.701 4.350 0.000 0.000 0.284 180 E C -1.296 175.362 176.600 0.097 0.000 1.035 180 E CA -0.480 55.978 56.400 0.098 0.000 0.836 180 E CB 1.272 31.131 29.700 0.265 0.000 1.070 180 E HN 0.276 nan 8.360 nan 0.000 0.401 181 V N 4.779 124.734 119.914 0.068 0.000 2.459 181 V HA 0.221 4.341 4.120 0.000 0.000 0.295 181 V C -0.079 176.049 176.094 0.056 0.000 1.029 181 V CA -0.726 61.621 62.300 0.079 0.000 0.874 181 V CB 1.570 33.474 31.823 0.135 0.000 0.985 181 V HN 0.713 nan 8.190 nan 0.000 0.438 182 E N 4.352 124.575 120.200 0.038 0.000 2.174 182 E HA 0.541 4.891 4.350 0.000 0.000 0.282 182 E C -0.953 175.649 176.600 0.003 0.000 0.992 182 E CA -0.496 55.917 56.400 0.023 0.000 0.803 182 E CB 1.075 30.787 29.700 0.020 0.000 1.090 182 E HN 0.580 nan 8.360 nan 0.000 0.396 183 L N 3.654 124.879 121.223 0.004 0.000 2.472 183 L HA 0.274 4.615 4.340 0.000 0.000 0.256 183 L C 1.357 178.217 176.870 -0.018 0.000 1.111 183 L CA -0.931 53.902 54.840 -0.013 0.000 0.800 183 L CB 0.255 42.321 42.059 0.011 0.000 1.286 183 L HN 0.491 nan 8.230 nan 0.000 0.479 184 K N 0.861 121.246 120.400 -0.025 0.000 2.103 184 K HA -0.172 4.148 4.320 0.000 0.000 0.207 184 K C 1.275 177.869 176.600 -0.011 0.000 1.048 184 K CA 1.349 57.623 56.287 -0.020 0.000 0.930 184 K CB -0.385 32.102 32.500 -0.022 0.000 0.716 184 K HN 0.699 nan 8.250 nan 0.000 0.444 185 D N -1.335 119.061 120.400 -0.007 0.000 2.336 185 D HA 0.031 4.671 4.640 0.000 0.000 0.229 185 D C 1.041 177.339 176.300 -0.004 0.000 1.061 185 D CA 0.832 54.829 54.000 -0.004 0.000 0.875 185 D CB -0.112 40.685 40.800 -0.003 0.000 0.904 185 D HN 0.255 nan 8.370 nan 0.000 0.525 186 G N 0.145 108.944 108.800 -0.003 0.000 2.199 186 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 186 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 186 G C 0.525 175.427 174.900 0.003 0.000 0.982 186 G CA 0.649 45.749 45.100 0.000 0.000 0.632 186 G HN 0.820 nan 8.290 nan 0.000 0.529 187 S N -0.334 115.366 115.700 -0.000 0.000 2.686 187 S HA 0.818 5.288 4.470 0.000 0.000 0.270 187 S C 0.180 174.781 174.600 0.002 0.000 1.194 187 S CA 0.779 58.978 58.200 -0.002 0.000 0.990 187 S CB 1.904 65.096 63.200 -0.013 0.000 1.029 187 S HN 1.801 nan 8.310 nan 0.000 0.560 188 T N -1.718 112.833 114.554 -0.005 0.000 2.883 188 T HA 0.770 5.120 4.350 0.000 0.000 0.301 188 T C -1.148 173.524 174.700 -0.047 0.000 1.158 188 T CA -1.111 60.987 62.100 -0.004 0.000 1.007 188 T CB 1.505 70.384 68.868 0.019 0.000 1.186 188 T HN 0.659 nan 8.240 nan 0.000 0.499 189 R N 0.811 121.281 120.500 -0.050 0.000 2.837 189 R HA 0.590 4.930 4.340 0.000 0.000 0.271 189 R C -1.019 175.183 176.300 -0.163 0.000 0.993 189 R CA -0.967 55.060 56.100 -0.122 0.000 0.931 189 R CB 1.806 32.058 30.300 -0.080 0.000 1.206 189 R HN 0.707 nan 8.270 nan 0.000 0.474 190 L N 2.314 123.361 121.223 -0.293 0.000 2.289 190 L HA 0.455 4.795 4.340 0.000 0.000 0.285 190 L C -0.384 176.435 176.870 -0.085 0.000 1.049 190 L CA -0.795 53.841 54.840 -0.340 0.000 0.804 190 L CB 0.949 42.509 42.059 -0.832 0.000 1.195 190 L HN 0.127 nan 8.230 nan 0.000 0.428 191 L N 4.789 126.063 121.223 0.085 0.000 2.325 191 L HA 0.453 4.793 4.340 0.000 0.000 0.281 191 L C -2.265 174.727 176.870 0.204 0.000 1.004 191 L CA -1.751 53.164 54.840 0.126 0.000 0.823 191 L CB 1.819 43.932 42.059 0.090 0.000 1.236 191 L HN 0.232 nan 8.230 nan 0.000 0.415 192 P HA 0.054 nan 4.420 nan 0.000 0.263 192 P C 0.977 178.193 177.300 -0.141 0.000 1.195 192 P CA -0.086 62.915 63.100 -0.165 0.000 0.762 192 P CB 0.583 32.218 31.700 -0.108 0.000 0.799 193 M N 2.724 122.191 119.600 -0.222 0.000 2.108 193 M HA -0.173 4.307 4.480 0.000 0.000 0.261 193 M C 1.753 178.007 176.300 -0.076 0.000 1.066 193 M CA 1.969 57.205 55.300 -0.106 0.000 1.107 193 M CB -1.164 31.370 32.600 -0.109 0.000 1.356 193 M HN 0.447 nan 8.290 nan 0.000 0.406 194 Q N -1.220 118.516 119.800 -0.106 0.000 2.515 194 Q HA -0.069 4.271 4.340 0.000 0.000 0.212 194 Q C 0.876 176.852 176.000 -0.040 0.000 0.970 194 Q CA 0.776 56.540 55.803 -0.065 0.000 0.941 194 Q CB -0.341 28.353 28.738 -0.075 0.000 0.998 194 Q HN 0.420 nan 8.270 nan 0.000 0.518 195 M N 0.838 120.417 119.600 -0.036 0.000 2.412 195 M HA 0.229 4.709 4.480 0.000 0.000 0.315 195 M C 0.107 176.414 176.300 0.011 0.000 1.092 195 M CA -0.300 54.992 55.300 -0.013 0.000 0.974 195 M CB 1.008 33.596 32.600 -0.020 0.000 1.437 195 M HN 0.092 nan 8.290 nan 0.000 0.524 196 V N -1.039 118.888 119.914 0.021 0.000 3.074 196 V HA 0.851 4.971 4.120 0.000 0.000 0.314 196 V C -0.939 175.191 176.094 0.061 0.000 1.117 196 V CA -0.965 61.365 62.300 0.051 0.000 1.014 196 V CB 2.832 34.690 31.823 0.058 0.000 1.057 196 V HN 0.179 nan 8.190 nan 0.000 0.438 197 K N 2.192 122.648 120.400 0.094 0.000 2.483 197 K HA 0.647 4.967 4.320 0.000 0.000 0.256 197 K C -1.345 175.309 176.600 0.089 0.000 0.961 197 K CA -0.478 55.864 56.287 0.091 0.000 0.873 197 K CB 1.444 34.016 32.500 0.120 0.000 1.107 197 K HN 0.750 nan 8.250 nan 0.000 0.432 198 V N 5.930 125.881 119.914 0.062 0.000 2.427 198 V HA 0.231 4.351 4.120 0.000 0.000 0.268 198 V C 0.131 176.253 176.094 0.048 0.000 1.046 198 V CA -0.210 62.124 62.300 0.056 0.000 0.970 198 V CB 0.723 32.573 31.823 0.045 0.000 1.001 198 V HN 0.768 nan 8.190 nan 0.000 0.476 199 Q N 2.492 122.323 119.800 0.051 0.000 2.576 199 Q HA 0.363 4.703 4.340 0.000 0.000 0.249 199 Q C 1.342 177.361 176.000 0.031 0.000 1.041 199 Q CA -0.143 55.682 55.803 0.036 0.000 0.928 199 Q CB 1.248 30.007 28.738 0.036 0.000 1.302 199 Q HN 0.746 nan 8.270 nan 0.000 0.504 200 S N 0.149 115.863 115.700 0.023 0.000 2.402 200 S HA -0.122 4.348 4.470 0.000 0.000 0.229 200 S C 0.957 175.570 174.600 0.022 0.000 1.021 200 S CA 1.524 59.736 58.200 0.021 0.000 0.974 200 S CB -0.210 63.000 63.200 0.015 0.000 0.800 200 S HN 0.762 nan 8.310 nan 0.000 0.484 201 N N 1.421 120.135 118.700 0.024 0.000 2.197 201 N HA 0.198 4.938 4.740 0.000 0.000 0.228 201 N C 0.006 175.533 175.510 0.029 0.000 1.212 201 N CA -0.425 52.639 53.050 0.023 0.000 0.883 201 N CB 0.275 38.772 38.487 0.018 0.000 1.107 201 N HN 0.810 nan 8.380 nan 0.000 0.519 202 R N -2.297 118.226 120.500 0.039 0.000 2.832 202 R HA 0.475 4.815 4.340 0.000 0.000 0.283 202 R C -2.240 174.100 176.300 0.066 0.000 0.998 202 R CA -0.871 55.258 56.100 0.049 0.000 0.843 202 R CB 0.392 30.726 30.300 0.058 0.000 1.332 202 R HN -0.200 nan 8.270 nan 0.000 0.490 203 V N 1.262 121.220 119.914 0.073 0.000 2.407 203 V HA 0.359 4.479 4.120 0.000 0.000 0.291 203 V C -1.088 175.076 176.094 0.117 0.000 1.018 203 V CA -0.649 61.706 62.300 0.091 0.000 0.842 203 V CB 1.194 33.063 31.823 0.076 0.000 0.996 203 V HN 0.731 nan 8.190 nan 0.000 0.426 204 H N 3.822 122.923 119.070 0.052 0.000 2.467 204 H HA 0.682 5.238 4.556 0.000 0.000 0.326 204 H C -0.873 174.507 175.328 0.086 0.000 1.094 204 H CA -0.349 55.736 56.048 0.062 0.000 1.253 204 H CB 1.732 31.520 29.762 0.043 0.000 1.439 204 H HN 0.392 nan 8.280 nan 0.000 0.479 205 V N 6.860 126.563 119.914 -0.352 0.000 2.304 205 V HA 0.062 4.182 4.120 0.000 0.000 0.278 205 V C 1.146 177.112 176.094 -0.213 0.000 1.018 205 V CA -0.635 61.595 62.300 -0.117 0.000 0.814 205 V CB 0.942 32.831 31.823 0.110 0.000 1.021 205 V HN 0.945 nan 8.190 nan 0.000 0.440 206 N N 4.168 122.847 118.700 -0.035 0.000 2.270 206 N HA -0.122 4.619 4.740 0.000 0.000 0.181 206 N C 1.729 177.253 175.510 0.023 0.000 1.016 206 N CA 1.373 54.463 53.050 0.066 0.000 0.870 206 N CB 0.378 38.960 38.487 0.159 0.000 0.979 206 N HN 0.725 nan 8.380 nan 0.000 0.431 207 A N 0.293 123.110 122.820 -0.005 0.000 2.168 207 A HA 0.115 4.435 4.320 0.000 0.000 0.215 207 A C 0.368 177.923 177.584 -0.049 0.000 1.152 207 A CA 0.588 52.607 52.037 -0.031 0.000 0.716 207 A CB 0.086 19.059 19.000 -0.044 0.000 0.794 207 A HN 0.256 nan 8.150 nan 0.000 0.465 208 L N -0.682 120.522 121.223 -0.033 0.000 2.422 208 L HA 0.414 4.754 4.340 0.000 0.000 0.264 208 L C 0.155 177.105 176.870 0.134 0.000 0.984 208 L CA -0.327 54.505 54.840 -0.014 0.000 0.819 208 L CB 2.097 44.029 42.059 -0.212 0.000 1.330 208 L HN 0.162 nan 8.230 nan 0.000 0.410 209 S N -0.358 115.428 115.700 0.144 0.000 2.616 209 S HA 0.355 4.825 4.470 0.000 0.000 0.277 209 S C 1.258 176.032 174.600 0.291 0.000 1.234 209 S CA 0.050 58.349 58.200 0.166 0.000 1.028 209 S CB 1.287 64.547 63.200 0.101 0.000 0.988 209 S HN 0.743 nan 8.310 nan 0.000 0.522 210 S N 1.204 117.014 115.700 0.183 0.000 2.381 210 S HA -0.305 4.165 4.470 0.000 0.000 0.230 210 S C 1.417 176.130 174.600 0.189 0.000 1.052 210 S CA 1.734 59.986 58.200 0.086 0.000 1.068 210 S CB -1.221 61.947 63.200 -0.054 0.000 0.918 210 S HN 0.926 nan 8.310 nan 0.000 0.448 211 D N 1.499 121.985 120.400 0.143 0.000 2.384 211 D HA -0.084 4.556 4.640 0.000 0.000 0.222 211 D C 1.710 178.115 176.300 0.175 0.000 0.976 211 D CA 0.699 54.775 54.000 0.128 0.000 0.915 211 D CB -0.318 40.532 40.800 0.083 0.000 0.896 211 D HN 0.519 nan 8.370 nan 0.000 0.523 212 L N -1.146 120.225 121.223 0.247 0.000 2.585 212 L HA 0.132 4.472 4.340 0.000 0.000 0.226 212 L C 1.775 178.804 176.870 0.264 0.000 1.113 212 L CA -0.274 54.704 54.840 0.230 0.000 0.876 212 L CB -0.185 41.960 42.059 0.143 0.000 1.072 212 L HN -0.187 nan 8.230 nan 0.000 0.468 213 F N 1.072 121.074 119.950 0.086 0.000 2.102 213 F HA -0.230 4.297 4.527 0.000 0.000 0.298 213 F C 2.681 178.475 175.800 -0.010 0.000 1.105 213 F CA 1.447 59.475 58.000 0.046 0.000 1.239 213 F CB -0.810 38.198 39.000 0.014 0.000 0.991 213 F HN 0.054 nan 8.300 nan 0.000 0.474 214 A N 0.179 123.107 122.820 0.181 0.000 1.948 214 A HA -0.177 4.143 4.320 0.000 0.000 0.220 214 A C 2.482 180.051 177.584 -0.024 0.000 1.177 214 A CA 1.904 53.978 52.037 0.061 0.000 0.636 214 A CB -1.659 17.375 19.000 0.057 0.000 0.815 214 A HN 0.423 nan 8.150 nan 0.000 0.449 215 G N -0.879 107.919 108.800 -0.004 0.000 2.776 215 G HA2 0.195 4.155 3.960 0.000 0.000 0.209 215 G HA3 0.195 4.155 3.960 0.000 0.000 0.209 215 G C 0.589 175.152 174.900 -0.562 0.000 1.145 215 G CA -0.088 44.954 45.100 -0.097 0.000 0.791 215 G HN 0.498 nan 8.290 nan 0.000 0.530 216 I N 1.843 122.037 120.570 -0.627 0.000 2.668 216 I HA 0.082 4.252 4.170 0.000 0.000 0.285 216 I C -1.837 173.922 176.117 -0.595 0.000 1.168 216 I CA -1.641 59.113 61.300 -0.909 0.000 1.424 216 I CB 0.943 38.668 38.000 -0.458 0.000 1.377 216 I HN -0.073 nan 8.210 nan 0.000 0.560 217 P HA -0.039 nan 4.420 nan 0.000 0.266 217 P C -0.266 176.841 177.300 -0.321 0.000 1.186 217 P CA 0.139 63.001 63.100 -0.397 0.000 0.767 217 P CB 0.368 31.834 31.700 -0.390 0.000 0.820 218 T N 0.068 114.467 114.554 -0.258 0.000 2.923 218 T HA 0.718 5.069 4.350 0.000 0.000 0.281 218 T C 0.260 174.829 174.700 -0.218 0.000 0.995 218 T CA -0.940 61.028 62.100 -0.221 0.000 0.985 218 T CB 0.669 69.440 68.868 -0.161 0.000 1.114 218 T HN 0.328 nan 8.240 nan 0.000 0.548 219 I N -0.926 119.525 120.570 -0.198 0.000 2.412 219 I HA 0.509 4.679 4.170 0.000 0.000 0.296 219 I C 0.996 177.051 176.117 -0.104 0.000 0.987 219 I CA -1.274 59.922 61.300 -0.174 0.000 1.180 219 I CB 1.787 39.660 38.000 -0.212 0.000 1.340 219 I HN 0.595 nan 8.210 nan 0.000 0.455 220 K N 2.466 122.816 120.400 -0.083 0.000 1.987 220 K HA -0.106 4.214 4.320 0.000 0.000 0.216 220 K C 1.067 177.651 176.600 -0.025 0.000 1.051 220 K CA 1.660 57.916 56.287 -0.052 0.000 0.942 220 K CB -0.184 32.291 32.500 -0.043 0.000 0.722 220 K HN 0.737 nan 8.250 nan 0.000 0.444 221 S N 0.012 115.709 115.700 -0.006 0.000 2.578 221 S HA 0.206 4.676 4.470 0.000 0.000 0.283 221 S C -2.247 172.394 174.600 0.069 0.000 1.195 221 S CA -1.762 56.452 58.200 0.023 0.000 1.050 221 S CB 1.305 64.520 63.200 0.027 0.000 1.012 221 S HN -0.113 nan 8.310 nan 0.000 0.511 222 P HA 0.118 nan 4.420 nan 0.000 0.245 222 P C 0.824 178.235 177.300 0.185 0.000 1.206 222 P CA 0.492 63.676 63.100 0.139 0.000 0.781 222 P CB 0.083 31.827 31.700 0.073 0.000 0.994 223 T N -4.110 110.500 114.554 0.094 0.000 3.023 223 T HA 0.192 4.543 4.350 0.000 0.000 0.253 223 T C 0.372 175.050 174.700 -0.037 0.000 1.038 223 T CA -0.242 61.826 62.100 -0.053 0.000 0.962 223 T CB -0.214 68.608 68.868 -0.077 0.000 1.018 223 T HN 0.241 nan 8.240 nan 0.000 0.521 224 E N -0.466 119.852 120.200 0.197 0.000 2.445 224 E HA 0.710 5.060 4.350 0.000 0.000 0.279 224 E C -1.966 174.801 176.600 0.278 0.000 1.018 224 E CA -1.291 55.254 56.400 0.242 0.000 0.816 224 E CB 2.151 31.905 29.700 0.089 0.000 1.356 224 E HN 0.001 nan 8.360 nan 0.000 0.462 225 V N 1.090 121.119 119.914 0.191 0.000 2.760 225 V HA 0.567 4.687 4.120 0.000 0.000 0.309 225 V C -0.647 175.439 176.094 -0.012 0.000 1.077 225 V CA 0.110 62.399 62.300 -0.019 0.000 0.910 225 V CB 2.053 33.735 31.823 -0.234 0.000 1.008 225 V HN 0.967 nan 8.190 nan 0.000 0.424 226 T N 3.905 118.430 114.554 -0.049 0.000 2.902 226 T HA 0.456 4.806 4.350 0.000 0.000 0.280 226 T C 1.265 175.950 174.700 -0.025 0.000 0.992 226 T CA -0.536 61.549 62.100 -0.025 0.000 1.015 226 T CB 1.294 70.143 68.868 -0.031 0.000 1.044 226 T HN 0.548 nan 8.240 nan 0.000 0.520 227 L N 0.774 122.000 121.223 0.005 0.000 2.083 227 L HA -0.044 4.296 4.340 0.000 0.000 0.209 227 L C 2.667 179.543 176.870 0.010 0.000 1.083 227 L CA 0.862 55.715 54.840 0.022 0.000 0.752 227 L CB -0.674 41.406 42.059 0.034 0.000 0.899 227 L HN 0.615 nan 8.230 nan 0.000 0.433 228 L N 0.335 121.553 121.223 -0.009 0.000 2.017 228 L HA -0.220 4.121 4.340 0.000 0.000 0.208 228 L C 2.419 179.217 176.870 -0.120 0.000 1.073 228 L CA 1.990 56.811 54.840 -0.031 0.000 0.745 228 L CB -0.423 41.612 42.059 -0.040 0.000 0.894 228 L HN 0.397 nan 8.230 nan 0.000 0.432 229 E N -0.412 119.703 120.200 -0.141 0.000 2.106 229 E HA -0.220 4.130 4.350 0.000 0.000 0.192 229 E C 1.931 178.420 176.600 -0.186 0.000 0.984 229 E CA 1.035 57.311 56.400 -0.207 0.000 0.806 229 E CB -0.009 29.562 29.700 -0.215 0.000 0.750 229 E HN 0.586 nan 8.360 nan 0.000 0.458 230 E N 0.913 121.047 120.200 -0.109 0.000 2.051 230 E HA -0.209 4.141 4.350 0.000 0.000 0.192 230 E C 1.650 178.272 176.600 0.036 0.000 0.991 230 E CA 1.254 57.646 56.400 -0.013 0.000 0.799 230 E CB -0.060 29.700 29.700 0.099 0.000 0.748 230 E HN 0.163 nan 8.360 nan 0.000 0.449 231 D N 0.398 120.819 120.400 0.035 0.000 2.117 231 D HA -0.114 4.526 4.640 0.000 0.000 0.197 231 D C 1.751 178.096 176.300 0.074 0.000 0.987 231 D CA 1.094 55.151 54.000 0.094 0.000 0.829 231 D CB 0.125 41.020 40.800 0.158 0.000 0.961 231 D HN 0.010 nan 8.370 nan 0.000 0.460 232 K N -0.206 120.128 120.400 -0.111 0.000 2.057 232 K HA -0.052 4.268 4.320 0.000 0.000 0.206 232 K C 2.187 178.714 176.600 -0.121 0.000 1.050 232 K CA 0.699 56.812 56.287 -0.290 0.000 0.935 232 K CB -0.013 32.122 32.500 -0.607 0.000 0.715 232 K HN 0.225 nan 8.250 nan 0.000 0.439 233 I N 0.713 121.211 120.570 -0.119 0.000 2.202 233 I HA -0.336 3.834 4.170 0.000 0.000 0.242 233 I C 2.427 178.581 176.117 0.062 0.000 1.091 233 I CA 0.996 62.250 61.300 -0.077 0.000 1.368 233 I CB -0.347 37.575 38.000 -0.131 0.000 1.058 233 I HN 0.236 nan 8.210 nan 0.000 0.410 234 C N 0.821 120.181 119.300 0.099 0.000 2.446 234 C HA -0.056 4.404 4.460 0.000 0.000 0.277 234 C C 2.974 178.033 174.990 0.115 0.000 1.275 234 C CA 0.883 59.968 59.018 0.112 0.000 1.727 234 C CB -1.728 26.075 27.740 0.104 0.000 2.010 234 C HN 0.670 nan 8.230 nan 0.000 0.486 235 G N -0.966 107.923 108.800 0.149 0.000 2.418 235 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 235 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 235 G C 1.413 176.424 174.900 0.185 0.000 1.158 235 G CA 1.088 46.295 45.100 0.178 0.000 0.771 235 G HN 0.584 nan 8.290 nan 0.000 0.545 236 Y N 1.279 121.615 120.300 0.060 0.000 2.181 236 Y HA -0.123 4.428 4.550 0.000 0.000 0.288 236 Y C 2.786 178.685 175.900 -0.001 0.000 1.146 236 Y CA 1.642 59.762 58.100 0.033 0.000 1.164 236 Y CB -0.231 38.215 38.460 -0.023 0.000 0.982 236 Y HN 0.042 nan 8.280 nan 0.000 0.515 237 V N 0.385 120.412 119.914 0.189 0.000 2.358 237 V HA -0.275 3.845 4.120 0.000 0.000 0.246 237 V C 2.674 178.750 176.094 -0.029 0.000 1.047 237 V CA 1.696 64.027 62.300 0.051 0.000 1.035 237 V CB -1.595 30.254 31.823 0.043 0.000 0.658 237 V HN 0.545 nan 8.190 nan 0.000 0.452 238 A N 0.772 123.593 122.820 0.001 0.000 1.972 238 A HA -0.059 4.261 4.320 0.000 0.000 0.219 238 A C 2.411 179.968 177.584 -0.045 0.000 1.169 238 A CA 1.718 53.745 52.037 -0.018 0.000 0.635 238 A CB -1.162 17.840 19.000 0.004 0.000 0.810 238 A HN 0.531 nan 8.150 nan 0.000 0.446 239 G N -0.350 108.429 108.800 -0.036 0.000 2.450 239 G HA2 -0.034 3.926 3.960 0.000 0.000 0.220 239 G HA3 -0.034 3.926 3.960 0.000 0.000 0.220 239 G C 1.438 176.302 174.900 -0.061 0.000 1.130 239 G CA 1.171 46.264 45.100 -0.012 0.000 0.760 239 G HN 0.725 nan 8.290 nan 0.000 0.557 240 G N 0.619 109.347 108.800 -0.120 0.000 2.498 240 G HA2 -0.085 3.875 3.960 0.000 0.000 0.219 240 G HA3 -0.085 3.875 3.960 0.000 0.000 0.219 240 G C 1.707 176.557 174.900 -0.083 0.000 1.119 240 G CA 0.511 45.549 45.100 -0.103 0.000 0.766 240 G HN 0.453 nan 8.290 nan 0.000 0.552 241 L N -0.599 120.565 121.223 -0.098 0.000 2.046 241 L HA -0.032 4.308 4.340 0.000 0.000 0.208 241 L C 2.832 179.621 176.870 -0.135 0.000 1.077 241 L CA 1.487 56.271 54.840 -0.093 0.000 0.747 241 L CB -0.266 41.742 42.059 -0.085 0.000 0.896 241 L HN 0.322 nan 8.230 nan 0.000 0.432 242 M N -1.396 118.055 119.600 -0.247 0.000 2.240 242 M HA -0.132 4.348 4.480 0.000 0.000 0.257 242 M C 2.107 178.216 176.300 -0.318 0.000 1.107 242 M CA 1.472 56.550 55.300 -0.370 0.000 1.169 242 M CB -0.031 32.164 32.600 -0.675 0.000 1.307 242 M HN 0.030 nan 8.290 nan 0.000 0.447 243 Y N 0.245 120.511 120.300 -0.057 0.000 2.639 243 Y HA 0.108 4.658 4.550 0.000 0.000 0.297 243 Y C 1.986 177.852 175.900 -0.056 0.000 1.151 243 Y CA 0.809 58.874 58.100 -0.059 0.000 1.335 243 Y CB -0.919 37.492 38.460 -0.082 0.000 0.994 243 Y HN 0.379 nan 8.280 nan 0.000 0.548 244 A N -1.063 121.783 122.820 0.043 0.000 2.469 244 A HA 0.558 4.878 4.320 0.000 0.000 0.245 244 A C 2.168 179.764 177.584 0.019 0.000 1.221 244 A CA 0.477 52.531 52.037 0.029 0.000 0.946 244 A CB -0.492 18.511 19.000 0.005 0.000 1.049 244 A HN 0.230 nan 8.150 nan 0.000 0.529 245 A N 1.706 124.528 122.820 0.003 0.000 1.927 245 A HA -0.126 4.194 4.320 0.000 0.000 0.220 245 A C 0.121 177.714 177.584 0.015 0.000 1.185 245 A CA 2.284 54.321 52.037 -0.000 0.000 0.639 245 A CB -1.618 17.371 19.000 -0.019 0.000 0.820 245 A HN 0.429 nan 8.150 nan 0.000 0.451 246 P HA -0.127 nan 4.420 nan 0.000 0.219 246 P C 0.943 178.260 177.300 0.028 0.000 1.146 246 P CA 1.464 64.579 63.100 0.026 0.000 0.808 246 P CB -0.016 31.702 31.700 0.031 0.000 0.779 247 K N -1.295 119.124 120.400 0.032 0.000 2.379 247 K HA 0.059 4.379 4.320 0.000 0.000 0.194 247 K C 1.020 177.644 176.600 0.040 0.000 1.031 247 K CA -0.172 56.137 56.287 0.036 0.000 1.037 247 K CB 0.108 32.634 32.500 0.043 0.000 0.824 247 K HN -0.000 nan 8.250 nan 0.000 0.516 248 R N 2.736 123.259 120.500 0.037 0.000 2.343 248 R HA 0.034 4.374 4.340 0.000 0.000 0.326 248 R C -0.698 175.627 176.300 0.042 0.000 1.055 248 R CA 0.010 56.137 56.100 0.045 0.000 0.961 248 R CB 0.325 30.648 30.300 0.038 0.000 0.978 248 R HN -0.094 nan 8.270 nan 0.000 0.443 249 K N 2.423 122.854 120.400 0.052 0.000 2.258 249 K HA 0.057 4.377 4.320 0.000 0.000 0.264 249 K C 0.307 176.928 176.600 0.036 0.000 1.007 249 K CA -0.101 56.211 56.287 0.042 0.000 0.941 249 K CB 0.889 33.416 32.500 0.045 0.000 0.966 249 K HN 0.791 nan 8.250 nan 0.000 0.480 250 S N 0.227 115.941 115.700 0.023 0.000 2.580 250 S HA -0.026 4.445 4.470 0.000 0.000 0.266 250 S C 1.442 176.048 174.600 0.010 0.000 1.354 250 S CA -0.811 57.397 58.200 0.015 0.000 1.008 250 S CB 0.724 63.930 63.200 0.010 0.000 0.898 250 S HN 0.346 nan 8.310 nan 0.000 0.555 251 V N 1.535 121.450 119.914 0.002 0.000 2.490 251 V HA -0.114 4.006 4.120 0.000 0.000 0.250 251 V C 2.429 178.516 176.094 -0.012 0.000 1.061 251 V CA 1.647 63.941 62.300 -0.010 0.000 1.064 251 V CB -0.830 30.986 31.823 -0.012 0.000 0.670 251 V HN 0.798 nan 8.190 nan 0.000 0.461 252 V N 0.053 119.963 119.914 -0.005 0.000 2.667 252 V HA -0.114 4.006 4.120 0.000 0.000 0.252 252 V C 2.454 178.546 176.094 -0.003 0.000 1.065 252 V CA 1.879 64.176 62.300 -0.005 0.000 1.083 252 V CB -0.053 31.769 31.823 -0.002 0.000 0.692 252 V HN 0.499 nan 8.190 nan 0.000 0.468 253 A N -0.204 122.617 122.820 0.002 0.000 1.898 253 A HA 0.123 4.443 4.320 0.000 0.000 0.214 253 A C 2.380 179.966 177.584 0.005 0.000 1.183 253 A CA 1.601 53.642 52.037 0.007 0.000 0.622 253 A CB -0.835 18.173 19.000 0.014 0.000 0.824 253 A HN 0.739 nan 8.150 nan 0.000 0.444 254 A N -0.812 122.008 122.820 -0.001 0.000 1.969 254 A HA -0.047 4.273 4.320 0.000 0.000 0.218 254 A C 2.146 179.711 177.584 -0.031 0.000 1.169 254 A CA 1.575 53.603 52.037 -0.016 0.000 0.635 254 A CB -0.510 18.464 19.000 -0.043 0.000 0.810 254 A HN 0.551 nan 8.150 nan 0.000 0.445 255 M N -1.083 118.502 119.600 -0.025 0.000 2.632 255 M HA 0.065 4.545 4.480 0.000 0.000 0.256 255 M C -0.284 176.007 176.300 -0.015 0.000 1.080 255 M CA 0.585 55.870 55.300 -0.024 0.000 1.084 255 M CB -0.167 32.422 32.600 -0.019 0.000 1.439 255 M HN 0.273 nan 8.290 nan 0.000 0.509 256 L N 0.000 121.217 121.223 -0.009 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 256 L CB 0.000 42.059 42.059 0.000 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502