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_T 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 2.607 123.841 121.223 0.019 0.000 2.017 12 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 12 L C 2.279 179.169 176.870 0.034 0.000 1.073 12 L CA 1.819 56.673 54.840 0.024 0.000 0.745 12 L CB -0.331 41.737 42.059 0.015 0.000 0.894 12 L HN 0.655 nan 8.230 nan 0.000 0.432 13 A N -1.070 121.767 122.820 0.028 0.000 1.940 13 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 13 A C 2.391 180.012 177.584 0.062 0.000 1.176 13 A CA 2.199 54.256 52.037 0.033 0.000 0.631 13 A CB -0.596 18.418 19.000 0.024 0.000 0.814 13 A HN 0.477 nan 8.150 nan 0.000 0.446 14 S N -0.772 114.967 115.700 0.065 0.000 2.387 14 S HA -0.086 4.384 4.470 -0.001 0.000 0.226 14 S C 1.816 176.499 174.600 0.138 0.000 1.026 14 S CA 1.241 59.497 58.200 0.093 0.000 0.972 14 S CB -0.328 62.905 63.200 0.055 0.000 0.814 14 S HN 0.519 nan 8.310 nan 0.000 0.477 15 L N 1.965 123.253 121.223 0.109 0.000 2.093 15 L HA 0.104 4.443 4.340 -0.001 0.000 0.208 15 L C 2.227 179.216 176.870 0.199 0.000 1.085 15 L CA 1.638 56.570 54.840 0.153 0.000 0.755 15 L CB -1.056 41.060 42.059 0.095 0.000 0.904 15 L HN 0.214 nan 8.230 nan 0.000 0.435 16 A N -0.222 122.677 122.820 0.131 0.000 1.858 16 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 16 A C 2.269 179.942 177.584 0.148 0.000 1.190 16 A CA 1.940 54.040 52.037 0.105 0.000 0.617 16 A CB -1.028 17.998 19.000 0.043 0.000 0.827 16 A HN 0.447 nan 8.150 nan 0.000 0.443 17 I N -1.710 118.956 120.570 0.160 0.000 2.361 17 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 17 I C 2.139 178.476 176.117 0.367 0.000 1.133 17 I CA 1.412 62.835 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 0.597 121.042 120.300 0.241 0.000 2.163 18 Y HA -0.188 4.360 4.550 -0.002 0.000 0.288 18 Y C 2.602 178.645 175.900 0.239 0.000 1.136 18 Y CA 1.916 60.173 58.100 0.261 0.000 1.147 18 Y CB -0.595 37.960 38.460 0.159 0.000 0.987 18 Y HN 0.176 nan 8.280 nan 0.000 0.509 19 S N 0.220 115.998 115.700 0.129 0.000 2.402 19 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 19 S C 1.763 176.390 174.600 0.046 0.000 1.021 19 S CA 1.104 59.317 58.200 0.022 0.000 0.974 19 S CB -0.825 62.431 63.200 0.094 0.000 0.800 19 S HN 0.574 nan 8.310 nan 0.000 0.484 20 F N 1.245 121.169 119.950 -0.043 0.000 2.095 20 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 20 F C 1.702 177.464 175.800 -0.063 0.000 1.104 20 F CA 1.229 59.173 58.000 -0.093 0.000 1.232 20 F CB -0.544 38.292 39.000 -0.273 0.000 0.987 20 F HN 0.219 nan 8.300 nan 0.000 0.475 21 W N 0.136 121.388 121.300 -0.081 0.000 2.402 21 W HA -0.178 4.481 4.660 -0.001 0.000 0.286 21 W C 2.241 178.614 176.519 -0.243 0.000 1.221 21 W CA 0.320 57.553 57.345 -0.187 0.000 1.257 21 W CB -0.329 29.103 29.460 -0.047 0.000 1.120 21 W HN -0.022 nan 8.180 nan 0.000 0.551 22 I N -0.572 119.974 120.570 -0.040 0.000 2.226 22 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 22 I C 2.203 178.272 176.117 -0.080 0.000 1.100 22 I CA 1.417 62.661 61.300 -0.093 0.000 1.374 22 I CB -1.853 36.057 38.000 -0.149 0.000 1.057 22 I HN 0.021 nan 8.210 nan 0.000 0.413 23 F N 1.722 121.531 119.950 -0.235 0.000 2.102 23 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 23 F C 2.367 177.995 175.800 -0.286 0.000 1.105 23 F CA 1.431 59.282 58.000 -0.248 0.000 1.239 23 F CB -0.542 38.293 39.000 -0.274 0.000 0.991 23 F HN -0.005 nan 8.300 nan 0.000 0.474 24 L N 1.042 121.878 121.223 -0.644 0.000 2.042 24 L HA -0.091 4.249 4.340 -0.001 0.000 0.210 24 L C 2.437 179.114 176.870 -0.323 0.000 1.076 24 L CA 2.145 56.617 54.840 -0.613 0.000 0.749 24 L CB -1.487 40.233 42.059 -0.566 0.000 0.893 24 L HN 0.229 nan 8.230 nan 0.000 0.432 25 A N -0.828 121.891 122.820 -0.169 0.000 1.930 25 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 25 A C 2.339 179.895 177.584 -0.046 0.000 1.175 25 A CA 1.389 53.399 52.037 -0.046 0.000 0.627 25 A CB -1.459 17.536 19.000 -0.010 0.000 0.815 25 A HN 0.517 nan 8.150 nan 0.000 0.443 26 G N -0.237 108.476 108.800 -0.145 0.000 2.422 26 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.218 26 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.218 26 G C 1.483 176.345 174.900 -0.063 0.000 1.146 26 G CA 1.185 46.232 45.100 -0.089 0.000 0.769 26 G HN 0.454 nan 8.290 nan 0.000 0.547 27 L N 0.848 121.882 121.223 -0.315 0.000 2.005 27 L HA 0.093 4.432 4.340 -0.001 0.000 0.207 27 L C 2.721 179.578 176.870 -0.022 0.000 1.072 27 L CA 1.392 56.088 54.840 -0.241 0.000 0.744 27 L CB -0.519 41.222 42.059 -0.531 0.000 0.895 27 L HN 0.243 nan 8.230 nan 0.000 0.433 28 I N -1.386 119.150 120.570 -0.057 0.000 2.248 28 I HA -0.372 3.797 4.170 -0.001 0.000 0.248 28 I C 2.418 178.516 176.117 -0.030 0.000 1.107 28 I CA 1.784 63.067 61.300 -0.029 0.000 1.373 28 I CB -0.493 37.517 38.000 0.017 0.000 1.055 28 I HN 0.407 nan 8.210 nan 0.000 0.418 29 Y N 0.908 121.203 120.300 -0.009 0.000 2.145 29 Y HA -0.374 4.175 4.550 -0.001 0.000 0.286 29 Y C 2.609 178.481 175.900 -0.047 0.000 1.145 29 Y CA 1.926 60.068 58.100 0.068 0.000 1.148 29 Y CB -0.775 37.781 38.460 0.160 0.000 0.981 29 Y HN 0.252 nan 8.280 nan 0.000 0.507 30 Y N 0.221 120.452 120.300 -0.115 0.000 2.114 30 Y HA -0.263 4.285 4.550 -0.002 0.000 0.284 30 Y C 2.088 177.832 175.900 -0.261 0.000 1.143 30 Y CA 2.098 60.086 58.100 -0.187 0.000 1.135 30 Y CB -0.837 37.579 38.460 -0.072 0.000 0.980 30 Y HN 0.167 nan 8.280 nan 0.000 0.499 31 L N 0.102 121.080 121.223 -0.408 0.000 1.990 31 L HA -0.283 4.056 4.340 -0.001 0.000 0.213 31 L C 2.686 179.243 176.870 -0.522 0.000 1.072 31 L CA 1.927 56.469 54.840 -0.497 0.000 0.755 31 L CB -0.872 41.059 42.059 -0.214 0.000 0.889 31 L HN 0.276 nan 8.230 nan 0.000 0.432 32 Q N 0.277 119.741 119.800 -0.559 0.000 2.061 32 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 32 Q C 2.200 177.767 176.000 -0.722 0.000 0.984 32 Q CA 2.876 58.248 55.803 -0.718 0.000 0.846 32 Q CB -0.621 27.385 28.738 -1.220 0.000 0.902 32 Q HN 0.627 nan 8.270 nan 0.000 0.421 33 T N -2.388 111.713 114.554 -0.754 0.000 2.867 33 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 33 T C 1.679 176.103 174.700 -0.459 0.000 1.057 33 T CA 1.346 63.101 62.100 -0.576 0.000 1.136 33 T CB -0.340 68.202 68.868 -0.542 0.000 0.874 33 T HN 0.282 nan 8.240 nan 0.000 0.466 34 E N 1.925 121.820 120.200 -0.508 0.000 2.153 34 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 34 E C 1.696 178.112 176.600 -0.307 0.000 0.988 34 E CA 0.772 56.916 56.400 -0.428 0.000 0.811 34 E CB -0.482 28.842 29.700 -0.627 0.000 0.746 34 E HN 0.536 nan 8.360 nan 0.000 0.466 35 N N -0.249 118.255 118.700 -0.326 0.000 2.362 35 N HA 0.042 4.781 4.740 -0.001 0.000 0.211 35 N C 0.135 175.514 175.510 -0.219 0.000 1.170 35 N CA 0.233 53.148 53.050 -0.226 0.000 0.828 35 N CB 0.200 38.560 38.487 -0.211 0.000 1.034 35 N HN 0.297 nan 8.380 nan 0.000 0.475 36 M N -0.765 118.660 119.600 -0.292 0.000 2.412 36 M HA 0.195 4.674 4.480 -0.001 0.000 0.315 36 M C 1.024 177.240 176.300 -0.140 0.000 1.092 36 M CA -0.134 54.944 55.300 -0.370 0.000 0.974 36 M CB 0.647 32.830 32.600 -0.695 0.000 1.437 36 M HN -0.229 nan 8.290 nan 0.000 0.524 37 R N 1.236 121.688 120.500 -0.080 0.000 2.285 37 R HA 0.079 4.419 4.340 -0.001 0.000 0.213 37 R C -0.163 176.164 176.300 0.044 0.000 1.068 37 R CA 0.892 56.984 56.100 -0.013 0.000 1.004 37 R CB 0.081 30.387 30.300 0.010 0.000 0.873 37 R HN 0.285 nan 8.270 nan 0.000 0.467 38 E N -1.886 118.357 120.200 0.072 0.000 2.314 38 E HA 0.374 4.723 4.350 -0.001 0.000 0.272 38 E C 0.094 176.790 176.600 0.160 0.000 0.884 38 E CA -0.072 56.383 56.400 0.092 0.000 0.753 38 E CB 1.904 31.637 29.700 0.055 0.000 1.213 38 E HN 0.109 nan 8.360 nan 0.000 0.432 39 G N 1.628 110.488 108.800 0.100 0.000 2.199 39 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.254 39 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.254 39 G C -0.399 174.465 174.900 -0.059 0.000 0.982 39 G CA 0.247 45.360 45.100 0.022 0.000 0.632 39 G HN 0.397 nan 8.290 nan 0.000 0.529 40 Y N 0.919 121.210 120.300 -0.016 0.000 2.487 40 Y HA 0.612 5.161 4.550 -0.002 0.000 0.337 40 Y C -1.778 174.118 175.900 -0.006 0.000 1.076 40 Y CA -2.350 55.744 58.100 -0.011 0.000 1.115 40 Y CB 1.114 39.567 38.460 -0.011 0.000 1.235 40 Y HN -0.030 nan 8.280 nan 0.000 0.468 41 P HA 0.170 nan 4.420 nan 0.000 0.272 41 P C -0.698 176.570 177.300 -0.053 0.000 1.223 41 P CA -0.343 62.819 63.100 0.104 0.000 0.784 41 P CB 0.544 32.288 31.700 0.074 0.000 0.923 42 L N 1.309 122.462 121.223 -0.118 0.000 2.473 42 L HA 0.198 4.537 4.340 -0.001 0.000 0.268 42 L C 0.954 177.770 176.870 -0.089 0.000 1.215 42 L CA 0.314 55.040 54.840 -0.191 0.000 0.823 42 L CB -0.101 41.855 42.059 -0.173 0.000 1.099 42 L HN 0.426 nan 8.230 nan 0.000 0.483 43 E N 0.488 120.635 120.200 -0.089 0.000 2.392 43 E HA 0.378 4.727 4.350 -0.001 0.000 0.269 43 E C -1.153 175.423 176.600 -0.039 0.000 0.924 43 E CA -1.025 55.345 56.400 -0.050 0.000 0.784 43 E CB 1.511 31.182 29.700 -0.048 0.000 1.292 43 E HN 0.472 nan 8.360 nan 0.000 0.447 44 N N 1.024 119.714 118.700 -0.017 0.000 2.408 44 N HA 0.031 4.770 4.740 -0.001 0.000 0.260 44 N C 0.416 175.929 175.510 0.006 0.000 1.242 44 N CA 0.006 53.056 53.050 -0.001 0.000 0.959 44 N CB 0.650 39.144 38.487 0.010 0.000 1.201 44 N HN 0.511 nan 8.380 nan 0.000 0.511 45 E N -0.001 120.219 120.200 0.032 0.000 2.463 45 E HA -0.163 4.186 4.350 -0.001 0.000 0.201 45 E C 0.150 176.808 176.600 0.097 0.000 1.045 45 E CA 0.703 57.143 56.400 0.066 0.000 0.872 45 E CB -0.053 29.746 29.700 0.165 0.000 0.797 45 E HN 0.516 nan 8.360 nan 0.000 0.538 46 D N -0.955 119.478 120.400 0.055 0.000 2.363 46 D HA 0.050 4.689 4.640 -0.001 0.000 0.214 46 D C 1.308 177.620 176.300 0.020 0.000 1.093 46 D CA 0.542 54.568 54.000 0.043 0.000 0.837 46 D CB 0.601 41.418 40.800 0.029 0.000 0.948 46 D HN 0.172 nan 8.370 nan 0.000 0.507 47 G N 0.924 109.729 108.800 0.008 0.000 2.217 47 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.246 47 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.246 47 G C 0.587 175.483 174.900 -0.006 0.000 0.990 47 G CA 0.511 45.607 45.100 -0.005 0.000 0.627 47 G HN 0.724 nan 8.290 nan 0.000 0.522 48 T N -0.172 114.382 114.554 -0.001 0.000 2.868 48 T HA 0.571 4.920 4.350 -0.001 0.000 0.292 48 T C -2.433 172.265 174.700 -0.003 0.000 1.028 48 T CA -1.358 60.742 62.100 -0.000 0.000 1.059 48 T CB 1.820 70.690 68.868 0.003 0.000 0.991 48 T HN 0.072 nan 8.240 nan 0.000 0.531 49 P HA 0.301 nan 4.420 nan 0.000 0.263 49 P C -0.471 176.831 177.300 0.002 0.000 1.195 49 P CA -0.063 63.038 63.100 0.002 0.000 0.762 49 P CB 0.108 31.812 31.700 0.008 0.000 0.799 50 A N 3.825 126.644 122.820 -0.001 0.000 2.351 50 A HA 0.477 4.796 4.320 -0.001 0.000 0.257 50 A C 1.554 179.144 177.584 0.010 0.000 1.087 50 A CA 0.340 52.377 52.037 0.001 0.000 0.798 50 A CB 0.085 19.080 19.000 -0.009 0.000 1.033 50 A HN 0.558 nan 8.150 nan 0.000 0.488 51 A N 1.652 124.478 122.820 0.011 0.000 1.855 51 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 51 A C 1.277 178.873 177.584 0.019 0.000 1.191 51 A CA 1.285 53.330 52.037 0.014 0.000 0.613 51 A CB -0.434 18.572 19.000 0.012 0.000 0.829 51 A HN 0.779 nan 8.150 nan 0.000 0.442 52 N N 0.622 119.333 118.700 0.020 0.000 2.408 52 N HA 0.135 4.874 4.740 -0.001 0.000 0.257 52 N C -0.118 175.418 175.510 0.044 0.000 1.064 52 N CA -0.036 53.030 53.050 0.027 0.000 0.952 52 N CB 1.005 39.505 38.487 0.022 0.000 1.093 52 N HN 0.258 nan 8.380 nan 0.000 0.490 53 Q N 2.088 121.925 119.800 0.062 0.000 2.247 53 Q HA 0.245 4.584 4.340 -0.001 0.000 0.211 53 Q C 0.659 176.747 176.000 0.145 0.000 0.861 53 Q CA -0.177 55.693 55.803 0.112 0.000 0.949 53 Q CB 0.371 29.175 28.738 0.111 0.000 1.115 53 Q HN 0.902 nan 8.270 nan 0.000 0.507 54 G N 2.227 111.083 108.800 0.092 0.000 2.757 54 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.638 54 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.638 54 G C -1.925 172.979 174.900 0.007 0.000 1.344 54 G CA -0.217 44.930 45.100 0.079 0.000 0.855 54 G HN 0.104 nan 8.290 nan 0.000 0.537 55 P HA 0.195 nan 4.420 nan 0.000 0.231 55 P C 0.298 177.417 177.300 -0.302 0.000 1.168 55 P CA 0.672 63.614 63.100 -0.263 0.000 0.779 55 P CB 0.140 31.577 31.700 -0.438 0.000 0.844 56 F N 3.386 123.356 119.950 0.033 0.000 2.411 56 F HA 0.377 4.905 4.527 0.001 0.000 0.350 56 F C -1.481 174.287 175.800 -0.052 0.000 1.114 56 F CA -2.719 55.270 58.000 -0.018 0.000 1.135 56 F CB 0.198 39.105 39.000 -0.155 0.000 1.120 56 F HN -0.083 nan 8.300 nan 0.000 0.495 57 P HA 0.260 nan 4.420 nan 0.000 0.278 57 P C -0.691 176.602 177.300 -0.011 0.000 1.258 57 P CA -0.493 62.649 63.100 0.070 0.000 0.811 57 P CB 1.367 33.128 31.700 0.102 0.000 1.063 58 L N 2.309 123.521 121.223 -0.017 0.000 2.416 58 L HA 0.235 4.574 4.340 -0.001 0.000 0.272 58 L C -1.360 175.475 176.870 -0.058 0.000 1.161 58 L CA -1.638 53.166 54.840 -0.060 0.000 0.845 58 L CB 0.141 42.189 42.059 -0.018 0.000 1.119 58 L HN 0.346 nan 8.230 nan 0.000 0.464 59 P HA 0.101 nan 4.420 nan 0.000 0.274 59 P C -1.282 175.991 177.300 -0.044 0.000 1.246 59 P CA -0.672 62.379 63.100 -0.081 0.000 0.795 59 P CB 0.601 32.223 31.700 -0.130 0.000 1.006 60 K N 1.369 121.753 120.400 -0.026 0.000 2.237 60 K HA 0.368 4.687 4.320 -0.001 0.000 0.270 60 K C -2.346 174.233 176.600 -0.036 0.000 1.015 60 K CA -1.653 54.623 56.287 -0.020 0.000 0.949 60 K CB -0.823 31.673 32.500 -0.008 0.000 0.976 60 K HN 0.218 nan 8.250 nan 0.000 0.472 61 P HA -0.112 nan 4.420 nan 0.000 0.266 61 P C -1.293 175.962 177.300 -0.076 0.000 1.186 61 P CA 0.239 63.313 63.100 -0.044 0.000 0.767 61 P CB 0.392 32.075 31.700 -0.029 0.000 0.820 62 K N -0.222 120.108 120.400 -0.117 0.000 2.477 62 K HA 0.753 5.072 4.320 -0.001 0.000 0.255 62 K C -1.351 175.096 176.600 -0.254 0.000 0.952 62 K CA -0.772 55.391 56.287 -0.208 0.000 0.826 62 K CB 1.582 33.905 32.500 -0.296 0.000 1.331 62 K HN 0.156 nan 8.250 nan 0.000 0.437 63 T N 2.187 116.565 114.554 -0.294 0.000 2.841 63 T HA 0.455 4.805 4.350 -0.001 0.000 0.285 63 T C -1.252 173.278 174.700 -0.284 0.000 0.991 63 T CA -0.529 61.441 62.100 -0.216 0.000 0.966 63 T CB 0.254 69.070 68.868 -0.086 0.000 0.962 63 T HN 0.362 nan 8.240 nan 0.000 0.438 64 F N 2.395 122.340 119.950 -0.009 0.000 2.408 64 F HA 0.516 5.043 4.527 -0.001 0.000 0.344 64 F C 0.600 176.391 175.800 -0.016 0.000 1.112 64 F CA -1.170 56.822 58.000 -0.013 0.000 1.096 64 F CB 0.738 39.730 39.000 -0.013 0.000 1.129 64 F HN 0.374 nan 8.300 nan 0.000 0.486 65 I N 5.358 126.022 120.570 0.156 0.000 2.287 65 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 65 I C -0.459 175.689 176.117 0.051 0.000 1.069 65 I CA -0.257 61.087 61.300 0.074 0.000 1.237 65 I CB 0.263 38.282 38.000 0.033 0.000 1.418 65 I HN 0.338 nan 8.210 nan 0.000 0.481 66 L N 8.736 129.979 121.223 0.034 0.000 2.380 66 L HA 0.351 4.690 4.340 -0.001 0.000 0.273 66 L C -1.756 175.065 176.870 -0.083 0.000 1.138 66 L CA -1.592 53.236 54.840 -0.019 0.000 0.832 66 L CB 0.048 42.106 42.059 -0.001 0.000 1.124 66 L HN 0.361 nan 8.230 nan 0.000 0.454 67 P HA 0.091 nan 4.420 nan 0.000 0.279 67 P C -0.632 176.440 177.300 -0.380 0.000 1.282 67 P CA -0.240 62.617 63.100 -0.405 0.000 0.788 67 P CB 0.409 31.677 31.700 -0.720 0.000 1.139 68 H N -1.623 117.447 119.070 0.000 0.000 2.713 68 H HA -0.156 4.399 4.556 -0.001 0.000 0.311 68 H C 1.085 176.416 175.328 0.006 0.000 1.175 68 H CA 0.898 56.946 56.048 -0.001 0.000 1.143 68 H CB -2.672 27.087 29.762 -0.005 0.000 1.434 68 H HN 0.961 nan 8.280 nan 0.000 0.418 69 G N 0.809 109.647 108.800 0.063 0.000 2.395 69 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.300 69 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.300 69 G C 0.858 175.787 174.900 0.048 0.000 0.998 69 G CA 0.653 45.781 45.100 0.045 0.000 1.046 69 G HN 0.696 nan 8.290 nan 0.000 0.513 70 R N -0.215 120.309 120.500 0.039 0.000 2.586 70 R HA 0.432 4.771 4.340 -0.001 0.000 0.336 70 R C 1.618 177.936 176.300 0.030 0.000 1.060 70 R CA 0.337 56.462 56.100 0.041 0.000 1.079 70 R CB 0.301 30.633 30.300 0.054 0.000 1.317 70 R HN 1.301 nan 8.270 nan 0.000 0.568 71 G N 1.163 109.978 108.800 0.026 0.000 2.498 71 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.245 71 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.245 71 G C -0.168 174.752 174.900 0.033 0.000 1.204 71 G CA -0.112 45.004 45.100 0.028 0.000 0.933 71 G HN 0.354 nan 8.290 nan 0.000 0.574 72 T N -2.524 112.056 114.554 0.044 0.000 2.843 72 T HA 0.677 5.027 4.350 -0.001 0.000 0.302 72 T C -1.062 173.690 174.700 0.086 0.000 1.232 72 T CA -0.205 61.936 62.100 0.067 0.000 1.009 72 T CB 2.165 71.064 68.868 0.051 0.000 1.254 72 T HN 1.883 nan 8.240 nan 0.000 0.504 73 L N 1.528 122.838 121.223 0.146 0.000 2.381 73 L HA 0.665 5.005 4.340 -0.001 0.000 0.274 73 L C -1.244 175.739 176.870 0.189 0.000 0.988 73 L CA -0.234 54.709 54.840 0.173 0.000 0.824 73 L CB 1.727 43.910 42.059 0.206 0.000 1.263 73 L HN 1.040 nan 8.230 nan 0.000 0.410 74 T N 4.961 119.581 114.554 0.110 0.000 2.786 74 T HA 0.641 4.991 4.350 -0.001 0.000 0.283 74 T C -0.455 174.282 174.700 0.062 0.000 0.992 74 T CA -0.377 61.756 62.100 0.056 0.000 0.954 74 T CB 1.588 70.469 68.868 0.022 0.000 0.934 74 T HN 0.513 nan 8.240 nan 0.000 0.440 75 V N 2.246 122.189 119.914 0.049 0.000 2.841 75 V HA 0.756 4.875 4.120 -0.001 0.000 0.310 75 V C -3.119 172.978 176.094 0.005 0.000 1.090 75 V CA -3.199 59.131 62.300 0.051 0.000 0.930 75 V CB 1.813 33.700 31.823 0.107 0.000 1.014 75 V HN 0.467 nan 8.190 nan 0.000 0.425 76 P HA 0.598 nan 4.420 nan 0.000 0.271 76 P C 0.174 177.490 177.300 0.026 0.000 1.233 76 P CA 0.526 63.639 63.100 0.022 0.000 0.789 76 P CB 0.883 32.592 31.700 0.015 0.000 0.951 77 G N 0.122 108.943 108.800 0.035 0.000 2.548 77 G HA2 0.533 4.493 3.960 -0.001 0.000 0.301 77 G HA3 0.533 4.493 3.960 -0.001 0.000 0.301 77 G C -3.070 171.848 174.900 0.030 0.000 1.349 77 G CA -0.892 44.227 45.100 0.030 0.000 0.792 77 G HN 0.252 nan 8.290 nan 0.000 0.481 78 P HA 0.338 nan 4.420 nan 0.000 0.268 78 P C -0.328 176.983 177.300 0.018 0.000 1.204 78 P CA -0.162 62.950 63.100 0.020 0.000 0.768 78 P CB 0.943 32.652 31.700 0.016 0.000 0.842 79 E N 1.896 122.103 120.200 0.011 0.000 2.558 79 E HA -0.050 4.299 4.350 -0.001 0.000 0.255 79 E C 0.790 177.391 176.600 0.002 0.000 0.968 79 E CA 0.590 56.992 56.400 0.003 0.000 0.939 79 E CB 0.279 29.974 29.700 -0.010 0.000 0.921 79 E HN 0.412 nan 8.360 nan 0.000 0.477 80 S N 3.110 118.812 115.700 0.003 0.000 2.406 80 S HA -0.121 4.348 4.470 -0.001 0.000 0.228 80 S C 0.811 175.408 174.600 -0.006 0.000 1.020 80 S CA 0.498 58.701 58.200 0.006 0.000 0.965 80 S CB -0.212 62.996 63.200 0.014 0.000 0.798 80 S HN 0.648 nan 8.310 nan 0.000 0.488 81 E N 2.096 122.281 120.200 -0.024 0.000 2.366 81 E HA 0.086 4.435 4.350 -0.001 0.000 0.266 81 E C -0.495 176.078 176.600 -0.046 0.000 1.015 81 E CA 0.438 56.808 56.400 -0.050 0.000 0.906 81 E CB 0.447 30.099 29.700 -0.080 0.000 0.979 81 E HN 0.613 nan 8.360 nan 0.000 0.443 82 D N 2.805 123.178 120.400 -0.045 0.000 2.460 82 D HA -0.004 4.635 4.640 -0.001 0.000 0.263 82 D C 0.114 176.391 176.300 -0.038 0.000 1.209 82 D CA -0.383 53.597 54.000 -0.033 0.000 0.818 82 D CB -0.123 40.669 40.800 -0.012 0.000 1.239 82 D HN 0.406 nan 8.370 nan 0.000 0.530 83 R N 0.797 121.261 120.500 -0.060 0.000 2.861 83 R HA 0.436 4.775 4.340 -0.001 0.000 0.268 83 R C -2.191 174.068 176.300 -0.068 0.000 1.027 83 R CA -0.962 55.104 56.100 -0.057 0.000 1.163 83 R CB -1.094 29.145 30.300 -0.103 0.000 1.060 83 R HN -0.132 nan 8.270 nan 0.000 0.483 84 P HA 0.164 nan 4.420 nan 0.000 0.275 84 P C -0.792 176.470 177.300 -0.063 0.000 1.227 84 P CA -0.186 62.892 63.100 -0.037 0.000 0.781 84 P CB 0.581 32.275 31.700 -0.011 0.000 0.906 85 I N 2.262 122.799 120.570 -0.055 0.000 2.354 85 I HA 0.242 4.411 4.170 -0.001 0.000 0.286 85 I C 0.596 176.696 176.117 -0.027 0.000 1.007 85 I CA -1.038 60.225 61.300 -0.062 0.000 1.167 85 I CB 0.831 38.795 38.000 -0.060 0.000 1.320 85 I HN 0.365 nan 8.210 nan 0.000 0.458 86 A N 8.531 131.335 122.820 -0.027 0.000 3.046 86 A HA 0.478 4.797 4.320 -0.001 0.000 0.259 86 A C 0.061 177.643 177.584 -0.002 0.000 1.843 86 A CA 0.177 52.207 52.037 -0.012 0.000 1.451 86 A CB -0.609 18.383 19.000 -0.014 0.000 1.025 86 A HN 0.668 nan 8.150 nan 0.000 0.625 87 L N 0.020 121.253 121.223 0.018 0.000 2.393 87 L HA 0.794 5.134 4.340 -0.001 0.000 0.260 87 L C -0.029 176.869 176.870 0.047 0.000 1.002 87 L CA -0.690 54.180 54.840 0.050 0.000 0.818 87 L CB 2.352 44.470 42.059 0.097 0.000 1.369 87 L HN 0.357 nan 8.230 nan 0.000 0.412 88 A N 1.755 124.587 122.820 0.020 0.000 2.414 88 A HA 0.643 4.962 4.320 -0.001 0.000 0.306 88 A C -0.723 176.741 177.584 -0.200 0.000 1.054 88 A CA -0.644 51.355 52.037 -0.063 0.000 0.724 88 A CB 1.707 20.677 19.000 -0.050 0.000 1.267 88 A HN 0.774 nan 8.150 nan 0.000 0.418 89 R N 0.716 120.981 120.500 -0.391 0.000 2.698 89 R HA 0.178 4.517 4.340 -0.001 0.000 0.266 89 R C 0.239 176.380 176.300 -0.265 0.000 1.026 89 R CA 0.849 56.583 56.100 -0.610 0.000 1.102 89 R CB 0.410 30.453 30.300 -0.428 0.000 0.978 89 R HN 0.751 nan 8.270 nan 0.000 0.436 90 T N 1.580 116.029 114.554 -0.177 0.000 2.990 90 T HA 0.261 4.610 4.350 -0.001 0.000 0.249 90 T C -0.375 174.259 174.700 -0.110 0.000 1.039 90 T CA 0.601 62.662 62.100 -0.066 0.000 1.036 90 T CB 0.574 69.472 68.868 0.050 0.000 0.994 90 T HN 0.698 nan 8.240 nan 0.000 0.489 91 A N -0.143 122.587 122.820 -0.151 0.000 2.527 91 A HA 0.684 5.003 4.320 -0.001 0.000 0.293 91 A C 0.859 178.335 177.584 -0.181 0.000 1.117 91 A CA -0.482 51.395 52.037 -0.266 0.000 0.723 91 A CB 0.880 19.491 19.000 -0.648 0.000 1.313 91 A HN -0.043 nan 8.150 nan 0.000 0.411 92 V N 0.803 120.611 119.914 -0.176 0.000 2.719 92 V HA -0.031 4.088 4.120 -0.001 0.000 0.252 92 V C 1.397 177.449 176.094 -0.069 0.000 1.065 92 V CA 1.920 64.157 62.300 -0.105 0.000 1.086 92 V CB -0.630 31.139 31.823 -0.090 0.000 0.700 92 V HN 0.909 nan 8.190 nan 0.000 0.467 93 S N -0.228 115.417 115.700 -0.091 0.000 2.616 93 S HA 0.354 4.823 4.470 -0.001 0.000 0.277 93 S C -0.119 174.550 174.600 0.115 0.000 1.234 93 S CA -0.767 57.434 58.200 0.003 0.000 1.028 93 S CB 1.235 64.441 63.200 0.009 0.000 0.988 93 S HN 0.344 nan 8.310 nan 0.000 0.522 94 E N 0.233 120.517 120.200 0.140 0.000 2.409 94 E HA 0.347 4.696 4.350 -0.001 0.000 0.257 94 E C 1.212 177.974 176.600 0.270 0.000 1.150 94 E CA 0.959 57.464 56.400 0.175 0.000 0.942 94 E CB 0.358 30.120 29.700 0.103 0.000 0.979 94 E HN 1.209 nan 8.360 nan 0.000 0.447 95 G N 0.739 109.660 108.800 0.202 0.000 2.175 95 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 95 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 95 G C -0.203 174.660 174.900 -0.062 0.000 0.982 95 G CA -0.143 44.999 45.100 0.070 0.000 0.641 95 G HN 0.285 nan 8.290 nan 0.000 0.527 96 F N 0.723 120.716 119.950 0.072 0.000 2.541 96 F HA 0.681 5.207 4.527 -0.002 0.000 0.331 96 F C -1.715 174.176 175.800 0.151 0.000 1.057 96 F CA -2.540 55.507 58.000 0.079 0.000 0.975 96 F CB 1.012 40.045 39.000 0.055 0.000 1.246 96 F HN -0.184 nan 8.300 nan 0.000 0.484 97 P HA 0.091 nan 4.420 nan 0.000 0.269 97 P C -1.246 176.281 177.300 0.378 0.000 1.217 97 P CA 0.092 63.332 63.100 0.234 0.000 0.783 97 P CB 0.291 32.079 31.700 0.146 0.000 0.898 98 H N 0.078 119.180 119.070 0.053 0.000 2.762 98 H HA 0.504 5.059 4.556 -0.002 0.000 0.310 98 H C -0.298 175.050 175.328 0.032 0.000 1.004 98 H CA -1.047 55.024 56.048 0.037 0.000 1.267 98 H CB 1.366 31.140 29.762 0.020 0.000 1.437 98 H HN 0.457 nan 8.280 nan 0.000 0.498 99 A N 5.020 127.911 122.820 0.118 0.000 2.351 99 A HA 0.330 4.649 4.320 -0.001 0.000 0.257 99 A C -2.346 175.268 177.584 0.050 0.000 1.087 99 A CA -1.495 50.590 52.037 0.079 0.000 0.798 99 A CB 0.068 19.100 19.000 0.054 0.000 1.033 99 A HN 0.413 nan 8.150 nan 0.000 0.488 100 P HA 0.087 nan 4.420 nan 0.000 0.267 100 P C 0.902 178.193 177.300 -0.015 0.000 1.205 100 P CA 0.463 63.556 63.100 -0.012 0.000 0.765 100 P CB 0.689 32.348 31.700 -0.068 0.000 0.828 101 T N -0.224 114.320 114.554 -0.016 0.000 3.067 101 T HA 0.219 4.568 4.350 -0.001 0.000 0.257 101 T C 1.035 175.722 174.700 -0.021 0.000 1.105 101 T CA 0.890 62.981 62.100 -0.015 0.000 1.104 101 T CB -0.203 68.658 68.868 -0.011 0.000 0.925 101 T HN 0.429 nan 8.240 nan 0.000 0.498 102 G N 0.268 109.049 108.800 -0.032 0.000 3.382 102 G HA2 0.393 4.352 3.960 -0.001 0.000 0.183 102 G HA3 0.393 4.352 3.960 -0.001 0.000 0.183 102 G C -1.578 173.284 174.900 -0.063 0.000 1.246 102 G CA -0.255 44.824 45.100 -0.035 0.000 0.828 102 G HN 0.252 nan 8.290 nan 0.000 0.728 103 D N 1.387 121.747 120.400 -0.065 0.000 2.392 103 D HA 0.346 4.985 4.640 -0.001 0.000 0.228 103 D C -1.246 174.965 176.300 -0.150 0.000 1.074 103 D CA -1.929 52.006 54.000 -0.108 0.000 0.838 103 D CB 2.335 43.100 40.800 -0.058 0.000 1.067 103 D HN -0.045 nan 8.370 nan 0.000 0.511 104 P HA -0.164 nan 4.420 nan 0.000 0.216 104 P C 1.690 178.857 177.300 -0.222 0.000 1.150 104 P CA 0.817 63.705 63.100 -0.353 0.000 0.837 104 P CB 0.338 31.542 31.700 -0.827 0.000 0.786 105 M N -0.030 119.419 119.600 -0.251 0.000 2.117 105 M HA -0.108 4.371 4.480 -0.001 0.000 0.262 105 M C 1.998 178.364 176.300 0.110 0.000 1.065 105 M CA 1.817 57.052 55.300 -0.108 0.000 1.114 105 M CB -1.129 31.347 32.600 -0.207 0.000 1.361 105 M HN 0.047 nan 8.290 nan 0.000 0.408 106 K N -0.335 120.117 120.400 0.086 0.000 2.137 106 K HA -0.057 4.262 4.320 -0.001 0.000 0.202 106 K C 1.337 178.027 176.600 0.150 0.000 1.052 106 K CA 0.769 57.139 56.287 0.138 0.000 0.961 106 K CB 0.060 32.610 32.500 0.082 0.000 0.741 106 K HN 0.235 nan 8.250 nan 0.000 0.452 107 D N 0.212 120.667 120.400 0.092 0.000 2.347 107 D HA 0.003 4.642 4.640 -0.001 0.000 0.213 107 D C 0.658 177.042 176.300 0.139 0.000 0.985 107 D CA 0.756 54.814 54.000 0.097 0.000 0.879 107 D CB 0.272 41.084 40.800 0.019 0.000 0.919 107 D HN 0.344 nan 8.370 nan 0.000 0.526 108 G N 1.099 110.010 108.800 0.184 0.000 2.368 108 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.290 108 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.290 108 G C 0.212 175.099 174.900 -0.021 0.000 1.098 108 G CA 0.441 45.662 45.100 0.202 0.000 1.073 108 G HN 0.417 nan 8.290 nan 0.000 0.511 109 V N -2.250 117.671 119.914 0.011 0.000 3.141 109 V HA 1.028 5.147 4.120 -0.001 0.000 0.312 109 V C 1.387 177.529 176.094 0.080 0.000 1.157 109 V CA 0.150 62.446 62.300 -0.007 0.000 1.041 109 V CB 1.367 33.176 31.823 -0.023 0.000 1.071 109 V HN 2.411 nan 8.190 nan 0.000 0.441 110 G N 1.595 110.439 108.800 0.075 0.000 2.552 110 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.265 110 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.265 110 G C -1.209 173.750 174.900 0.100 0.000 1.234 110 G CA 0.235 45.411 45.100 0.127 0.000 0.944 110 G HN 1.027 nan 8.290 nan 0.000 0.568 111 P HA 0.187 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 1.854 64.968 63.100 0.024 0.000 0.759 111 P CB -0.113 31.540 31.700 -0.078 0.000 0.843 112 A N -0.819 122.096 122.820 0.158 0.000 2.630 112 A HA 0.358 4.677 4.320 -0.001 0.000 0.290 112 A C 0.703 178.396 177.584 0.182 0.000 1.267 112 A CA -0.190 51.947 52.037 0.166 0.000 0.950 112 A CB -0.206 18.902 19.000 0.180 0.000 1.144 112 A HN 0.045 nan 8.150 nan 0.000 0.527 113 S N 1.406 117.174 115.700 0.115 0.000 2.592 113 S HA 0.544 5.013 4.470 -0.001 0.000 0.271 113 S C -0.301 174.391 174.600 0.152 0.000 1.326 113 S CA -0.244 57.982 58.200 0.042 0.000 1.024 113 S CB 0.411 63.592 63.200 -0.033 0.000 0.921 113 S HN 0.692 nan 8.310 nan 0.000 0.527 114 W N -0.394 120.921 121.300 0.025 0.000 3.083 114 W HA 0.723 5.382 4.660 -0.001 0.000 0.333 114 W C -2.080 174.447 176.519 0.012 0.000 1.217 114 W CA -1.039 56.319 57.345 0.021 0.000 1.170 114 W CB 0.325 29.800 29.460 0.026 0.000 1.437 114 W HN 0.291 nan 8.180 nan 0.000 0.557 115 V N 2.153 122.242 119.914 0.293 0.000 2.667 115 V HA 0.531 4.650 4.120 -0.001 0.000 0.308 115 V C 0.543 176.843 176.094 0.342 0.000 1.048 115 V CA -0.807 61.579 62.300 0.143 0.000 0.928 115 V CB 1.469 33.339 31.823 0.077 0.000 1.004 115 V HN 0.718 nan 8.190 nan 0.000 0.444 116 A N 5.188 128.149 122.820 0.236 0.000 3.026 116 A HA 0.283 4.603 4.320 -0.001 0.000 0.272 116 A C 0.716 178.398 177.584 0.164 0.000 1.782 116 A CA -0.098 52.116 52.037 0.296 0.000 1.451 116 A CB -0.737 18.390 19.000 0.211 0.000 1.081 116 A HN 0.797 nan 8.150 nan 0.000 0.611 117 R N 0.517 121.108 120.500 0.151 0.000 2.637 117 R HA 0.243 4.582 4.340 -0.001 0.000 0.269 117 R C 0.658 176.999 176.300 0.068 0.000 1.089 117 R CA -0.780 55.373 56.100 0.088 0.000 1.177 117 R CB 0.669 31.015 30.300 0.076 0.000 1.091 117 R HN 0.701 nan 8.270 nan 0.000 0.540 118 R N 1.424 121.953 120.500 0.048 0.000 2.523 118 R HA -0.159 4.180 4.340 -0.001 0.000 0.281 118 R C -0.268 176.049 176.300 0.030 0.000 0.969 118 R CA 0.400 56.523 56.100 0.039 0.000 1.093 118 R CB 0.217 30.537 30.300 0.034 0.000 0.917 118 R HN 0.502 nan 8.270 nan 0.000 0.408 119 D N 5.320 125.734 120.400 0.023 0.000 3.032 119 D HA 0.166 4.805 4.640 -0.001 0.000 0.241 119 D C -0.619 175.684 176.300 0.005 0.000 1.196 119 D CA 0.167 54.170 54.000 0.005 0.000 0.927 119 D CB -0.267 40.532 40.800 -0.002 0.000 1.129 119 D HN 0.352 nan 8.370 nan 0.000 0.458 120 L N 0.135 121.366 121.223 0.013 0.000 2.359 120 L HA 0.569 4.908 4.340 -0.001 0.000 0.256 120 L C -2.403 174.479 176.870 0.021 0.000 1.026 120 L CA -2.341 52.509 54.840 0.017 0.000 0.828 120 L CB 2.550 44.625 42.059 0.025 0.000 1.406 120 L HN -0.144 nan 8.230 nan 0.000 0.413 121 P HA 0.180 nan 4.420 nan 0.000 0.281 121 P C -1.343 175.980 177.300 0.037 0.000 1.264 121 P CA -0.571 62.550 63.100 0.034 0.000 0.824 121 P CB 0.696 32.420 31.700 0.040 0.000 1.092 122 E N 0.971 121.198 120.200 0.046 0.000 2.316 122 E HA 0.237 4.586 4.350 -0.001 0.000 0.275 122 E C -0.912 175.706 176.600 0.030 0.000 1.029 122 E CA -0.423 56.004 56.400 0.045 0.000 0.871 122 E CB 0.236 29.965 29.700 0.050 0.000 1.022 122 E HN 0.163 nan 8.360 nan 0.000 0.418 123 L N 3.918 125.150 121.223 0.015 0.000 2.344 123 L HA 0.268 4.607 4.340 -0.001 0.000 0.272 123 L C 0.277 177.126 176.870 -0.035 0.000 1.035 123 L CA -0.401 54.400 54.840 -0.064 0.000 0.807 123 L CB 1.107 43.003 42.059 -0.272 0.000 1.237 123 L HN 0.662 nan 8.230 nan 0.000 0.442 124 D N -0.089 120.272 120.400 -0.065 0.000 2.507 124 D HA 0.260 4.899 4.640 -0.001 0.000 0.280 124 D C 1.258 177.496 176.300 -0.104 0.000 1.219 124 D CA -0.031 53.937 54.000 -0.053 0.000 1.085 124 D CB -0.133 40.650 40.800 -0.028 0.000 1.134 124 D HN 0.518 nan 8.370 nan 0.000 0.583 125 G N -1.699 106.979 108.800 -0.204 0.000 2.450 125 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 125 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 125 G C 1.131 175.912 174.900 -0.197 0.000 1.130 125 G CA 1.136 46.111 45.100 -0.208 0.000 0.760 125 G HN 0.661 nan 8.290 nan 0.000 0.557 126 H N -0.996 118.007 119.070 -0.113 0.000 2.497 126 H HA 0.344 4.899 4.556 -0.001 0.000 0.282 126 H C 2.101 177.148 175.328 -0.468 0.000 1.003 126 H CA 0.404 56.274 56.048 -0.297 0.000 1.307 126 H CB 0.496 29.950 29.762 -0.513 0.000 1.437 126 H HN 0.450 nan 8.280 nan 0.000 0.544 127 G N -0.047 108.482 108.800 -0.451 0.000 2.175 127 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.182 127 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.182 127 G C -0.484 174.231 174.900 -0.308 0.000 1.003 127 G CA -0.486 44.280 45.100 -0.557 0.000 0.666 127 G HN 0.506 nan 8.290 nan 0.000 0.506 128 H N 0.527 119.559 119.070 -0.064 0.000 2.505 128 H HA 0.485 5.040 4.556 -0.001 0.000 0.351 128 H C 0.351 175.653 175.328 -0.043 0.000 1.151 128 H CA -0.823 55.210 56.048 -0.024 0.000 1.339 128 H CB 0.572 30.359 29.762 0.042 0.000 1.483 128 H HN 0.090 nan 8.280 nan 0.000 0.558 129 N N 1.852 120.612 118.700 0.099 0.000 2.412 129 N HA -0.083 4.656 4.740 -0.001 0.000 0.258 129 N C 1.153 176.692 175.510 0.049 0.000 1.236 129 N CA 0.224 53.301 53.050 0.046 0.000 0.882 129 N CB 0.699 39.202 38.487 0.026 0.000 1.066 129 N HN 0.604 nan 8.380 nan 0.000 0.465 130 K N 2.250 122.676 120.400 0.044 0.000 2.026 130 K HA 0.012 4.332 4.320 -0.001 0.000 0.208 130 K C 0.193 176.813 176.600 0.033 0.000 1.048 130 K CA 0.963 57.276 56.287 0.043 0.000 0.929 130 K CB 0.138 32.667 32.500 0.048 0.000 0.713 130 K HN 0.524 nan 8.250 nan 0.000 0.439 131 I N 0.724 121.336 120.570 0.070 0.000 2.498 131 I HA 0.257 4.426 4.170 -0.001 0.000 0.301 131 I C -0.397 175.746 176.117 0.044 0.000 0.984 131 I CA -0.678 60.684 61.300 0.105 0.000 1.204 131 I CB 1.759 39.913 38.000 0.257 0.000 1.362 131 I HN -0.009 nan 8.210 nan 0.000 0.471 132 K N 5.975 126.335 120.400 -0.067 0.000 2.572 132 K HA 0.389 4.708 4.320 -0.001 0.000 0.263 132 K C -2.877 173.351 176.600 -0.619 0.000 0.932 132 K CA -1.499 54.583 56.287 -0.341 0.000 0.838 132 K CB 2.535 34.865 32.500 -0.284 0.000 1.366 132 K HN 0.166 nan 8.250 nan 0.000 0.425 133 P HA -0.036 nan 4.420 nan 0.000 0.267 133 P C 0.557 177.544 177.300 -0.520 0.000 1.205 133 P CA 0.107 62.468 63.100 -1.230 0.000 0.765 133 P CB 0.697 31.608 31.700 -1.315 0.000 0.828 134 M N 4.080 123.499 119.600 -0.301 0.000 2.144 134 M HA -0.236 4.243 4.480 -0.001 0.000 0.260 134 M C 2.064 178.310 176.300 -0.090 0.000 1.067 134 M CA 2.062 57.279 55.300 -0.138 0.000 1.095 134 M CB -0.346 32.244 32.600 -0.017 0.000 1.365 134 M HN 0.306 nan 8.290 nan 0.000 0.406 135 K N -0.154 120.181 120.400 -0.109 0.000 2.211 135 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 135 K C 1.207 177.759 176.600 -0.081 0.000 1.047 135 K CA 1.673 57.919 56.287 -0.068 0.000 0.935 135 K CB -0.315 32.145 32.500 -0.067 0.000 0.728 135 K HN 0.411 nan 8.250 nan 0.000 0.452 136 A N 0.522 123.255 122.820 -0.146 0.000 2.387 136 A HA 0.437 4.756 4.320 -0.001 0.000 0.234 136 A C 0.608 178.123 177.584 -0.115 0.000 1.253 136 A CA 0.071 52.027 52.037 -0.135 0.000 0.894 136 A CB 0.229 19.116 19.000 -0.188 0.000 0.963 136 A HN 0.365 nan 8.150 nan 0.000 0.508 137 A N 0.907 123.674 122.820 -0.088 0.000 2.444 137 A HA 0.648 4.967 4.320 -0.001 0.000 0.332 137 A C 0.652 178.343 177.584 0.177 0.000 1.430 137 A CA 0.098 52.120 52.037 -0.024 0.000 0.975 137 A CB -0.570 18.302 19.000 -0.212 0.000 1.147 137 A HN 1.170 nan 8.150 nan 0.000 0.524 138 A N 1.875 124.772 122.820 0.128 0.000 2.563 138 A HA 0.427 4.746 4.320 -0.001 0.000 0.256 138 A C 1.688 179.364 177.584 0.153 0.000 1.056 138 A CA 1.035 53.137 52.037 0.108 0.000 0.775 138 A CB -0.708 18.318 19.000 0.044 0.000 0.973 138 A HN 2.603 nan 8.150 nan 0.000 0.516 139 G N 1.776 110.630 108.800 0.090 0.000 2.253 139 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.251 139 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.251 139 G C 0.094 175.021 174.900 0.046 0.000 0.998 139 G CA 0.318 45.426 45.100 0.013 0.000 0.621 139 G HN 0.714 nan 8.290 nan 0.000 0.524 140 F N 3.434 123.447 119.950 0.105 0.000 2.443 140 F HA 0.628 5.155 4.527 -0.001 0.000 0.353 140 F C 1.207 177.121 175.800 0.191 0.000 1.101 140 F CA 0.554 58.627 58.000 0.123 0.000 1.226 140 F CB 0.748 39.764 39.000 0.028 0.000 1.140 140 F HN 0.462 nan 8.300 nan 0.000 0.557 141 H N -0.240 118.911 119.070 0.136 0.000 2.990 141 H HA 0.438 4.994 4.556 -0.001 0.000 0.336 141 H C -1.575 173.804 175.328 0.085 0.000 1.306 141 H CA -1.245 54.855 56.048 0.087 0.000 1.118 141 H CB 0.375 30.155 29.762 0.031 0.000 1.856 141 H HN 0.265 nan 8.280 nan 0.000 0.538 142 V N 2.465 122.412 119.914 0.054 0.000 2.470 142 V HA 0.051 4.170 4.120 -0.001 0.000 0.276 142 V C 1.288 177.356 176.094 -0.045 0.000 1.040 142 V CA 0.852 63.148 62.300 -0.007 0.000 1.008 142 V CB 0.884 32.737 31.823 0.050 0.000 0.990 142 V HN 0.907 nan 8.190 nan 0.000 0.477 143 S N 3.006 118.632 115.700 -0.122 0.000 2.502 143 S HA 0.605 5.075 4.470 -0.001 0.000 0.215 143 S C 0.471 175.066 174.600 -0.008 0.000 1.009 143 S CA 0.300 58.454 58.200 -0.076 0.000 0.908 143 S CB 0.576 63.681 63.200 -0.158 0.000 0.801 143 S HN 1.174 nan 8.310 nan 0.000 0.505 144 A N -0.112 122.705 122.820 -0.006 0.000 2.594 144 A HA 0.751 5.070 4.320 -0.001 0.000 0.296 144 A C 0.217 177.809 177.584 0.012 0.000 1.061 144 A CA -0.207 51.835 52.037 0.007 0.000 0.689 144 A CB 0.561 19.562 19.000 0.003 0.000 1.280 144 A HN 1.698 nan 8.150 nan 0.000 0.406 145 G N 0.306 109.115 108.800 0.016 0.000 2.757 145 G HA2 0.300 4.259 3.960 -0.001 0.000 0.638 145 G HA3 0.300 4.259 3.960 -0.001 0.000 0.638 145 G C -0.348 174.567 174.900 0.024 0.000 1.344 145 G CA -0.014 45.097 45.100 0.019 0.000 0.855 145 G HN 1.783 nan 8.290 nan 0.000 0.537 146 K N 0.492 120.907 120.400 0.025 0.000 2.379 146 K HA 0.318 4.638 4.320 -0.001 0.000 0.284 146 K C 0.597 177.218 176.600 0.035 0.000 1.044 146 K CA -0.252 56.053 56.287 0.029 0.000 0.974 146 K CB 0.439 32.956 32.500 0.028 0.000 0.962 146 K HN 0.654 nan 8.250 nan 0.000 0.474 147 N N 6.020 124.743 118.700 0.038 0.000 2.442 147 N HA 0.074 4.813 4.740 -0.001 0.000 0.265 147 N C -1.817 173.721 175.510 0.047 0.000 1.138 147 N CA -1.770 51.307 53.050 0.046 0.000 0.956 147 N CB 1.032 39.548 38.487 0.049 0.000 1.067 147 N HN 0.494 nan 8.380 nan 0.000 0.474 148 P HA 0.045 nan 4.420 nan 0.000 0.231 148 P C 0.523 177.858 177.300 0.058 0.000 1.168 148 P CA 0.320 63.454 63.100 0.056 0.000 0.779 148 P CB 0.477 32.215 31.700 0.063 0.000 0.844 149 I N 0.628 121.235 120.570 0.062 0.000 2.741 149 I HA 0.044 4.213 4.170 -0.001 0.000 0.288 149 I C 1.701 177.847 176.117 0.048 0.000 1.192 149 I CA 1.510 62.847 61.300 0.061 0.000 1.426 149 I CB -0.366 37.672 38.000 0.064 0.000 1.367 149 I HN 0.199 nan 8.210 nan 0.000 0.563 150 G N 5.144 113.971 108.800 0.044 0.000 2.234 150 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.235 150 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.235 150 G C 0.211 175.128 174.900 0.029 0.000 0.997 150 G CA -0.525 44.595 45.100 0.033 0.000 0.623 150 G HN 0.452 nan 8.290 nan 0.000 0.514 151 L N 2.931 124.174 121.223 0.034 0.000 2.436 151 L HA 0.398 4.737 4.340 -0.001 0.000 0.265 151 L C -1.423 175.460 176.870 0.022 0.000 1.168 151 L CA -1.811 53.046 54.840 0.029 0.000 0.815 151 L CB 0.861 42.942 42.059 0.037 0.000 1.109 151 L HN 0.040 nan 8.230 nan 0.000 0.462 152 P HA 0.137 nan 4.420 nan 0.000 0.278 152 P C -0.997 176.300 177.300 -0.006 0.000 1.238 152 P CA -0.299 62.797 63.100 -0.006 0.000 0.794 152 P CB 1.560 33.255 31.700 -0.009 0.000 0.955 153 V N 4.243 124.132 119.914 -0.042 0.000 2.370 153 V HA 0.385 4.505 4.120 -0.001 0.000 0.283 153 V C 0.788 176.808 176.094 -0.124 0.000 1.023 153 V CA -0.543 61.727 62.300 -0.050 0.000 0.857 153 V CB 1.083 32.880 31.823 -0.043 0.000 0.985 153 V HN 0.537 nan 8.190 nan 0.000 0.443 154 R N 2.692 123.152 120.500 -0.067 0.000 2.460 154 R HA 0.685 5.024 4.340 -0.001 0.000 0.303 154 R C 0.269 176.468 176.300 -0.169 0.000 0.968 154 R CA -0.262 55.787 56.100 -0.085 0.000 0.889 154 R CB 1.718 32.052 30.300 0.056 0.000 1.123 154 R HN 0.880 nan 8.270 nan 0.000 0.455 155 G N 0.559 109.283 108.800 -0.126 0.000 2.511 155 G HA2 0.170 4.129 3.960 -0.001 0.000 0.316 155 G HA3 0.170 4.129 3.960 -0.001 0.000 0.316 155 G C 0.946 175.802 174.900 -0.073 0.000 1.210 155 G CA -0.493 44.589 45.100 -0.030 0.000 0.969 155 G HN 0.965 nan 8.290 nan 0.000 0.492 156 C N -0.697 118.597 119.300 -0.009 0.000 2.422 156 C HA 0.015 4.474 4.460 -0.001 0.000 0.286 156 C C 1.625 176.672 174.990 0.095 0.000 1.412 156 C CA 0.826 59.888 59.018 0.074 0.000 1.786 156 C CB -0.890 26.895 27.740 0.076 0.000 1.835 156 C HN 0.660 nan 8.230 nan 0.000 0.533 157 D N 0.807 121.249 120.400 0.071 0.000 2.328 157 D HA 0.022 4.661 4.640 -0.001 0.000 0.226 157 D C 1.097 177.431 176.300 0.057 0.000 1.066 157 D CA 0.005 54.041 54.000 0.060 0.000 0.861 157 D CB -0.684 40.147 40.800 0.051 0.000 0.912 157 D HN 0.683 nan 8.370 nan 0.000 0.521 158 L N -0.677 120.593 121.223 0.078 0.000 3.865 158 L HA -0.189 4.151 4.340 -0.001 0.000 0.408 158 L C -0.520 176.371 176.870 0.036 0.000 1.209 158 L CA 0.772 55.660 54.840 0.081 0.000 0.940 158 L CB -1.564 40.539 42.059 0.073 0.000 1.971 158 L HN 0.167 nan 8.230 nan 0.000 0.899 159 E N 0.105 120.309 120.200 0.007 0.000 2.244 159 E HA 0.581 4.930 4.350 -0.001 0.000 0.266 159 E C -0.233 176.322 176.600 -0.074 0.000 0.914 159 E CA -1.107 55.279 56.400 -0.024 0.000 0.794 159 E CB 2.327 32.013 29.700 -0.024 0.000 1.210 159 E HN -0.058 nan 8.360 nan 0.000 0.414 160 I N 1.502 122.023 120.570 -0.083 0.000 2.471 160 I HA 0.066 4.235 4.170 -0.001 0.000 0.286 160 I C 1.078 177.066 176.117 -0.215 0.000 1.079 160 I CA 0.431 61.652 61.300 -0.130 0.000 1.398 160 I CB 0.972 38.921 38.000 -0.086 0.000 1.403 160 I HN 0.658 nan 8.210 nan 0.000 0.530 161 A N 4.161 126.750 122.820 -0.386 0.000 2.343 161 A HA 0.730 5.050 4.320 -0.001 0.000 0.223 161 A C 0.910 178.234 177.584 -0.433 0.000 1.214 161 A CA 0.712 52.392 52.037 -0.595 0.000 0.900 161 A CB -0.142 17.941 19.000 -1.527 0.000 0.942 161 A HN 0.877 nan 8.150 nan 0.000 0.507 162 G N -0.277 108.355 108.800 -0.281 0.000 2.344 162 G HA2 0.418 4.377 3.960 -0.001 0.000 0.282 162 G HA3 0.418 4.377 3.960 -0.001 0.000 0.282 162 G C -1.534 173.315 174.900 -0.085 0.000 1.281 162 G CA -0.204 44.808 45.100 -0.146 0.000 0.877 162 G HN 0.715 nan 8.290 nan 0.000 0.494 163 K N -0.991 119.389 120.400 -0.033 0.000 2.502 163 K HA 0.730 5.049 4.320 -0.001 0.000 0.257 163 K C -1.038 175.578 176.600 0.027 0.000 0.938 163 K CA -0.940 55.345 56.287 -0.004 0.000 0.819 163 K CB 2.570 35.070 32.500 -0.001 0.000 1.333 163 K HN 0.478 nan 8.250 nan 0.000 0.434 164 V N 2.786 122.725 119.914 0.042 0.000 2.508 164 V HA 0.030 4.149 4.120 -0.001 0.000 0.281 164 V C 1.068 177.202 176.094 0.066 0.000 1.041 164 V CA -0.272 62.067 62.300 0.066 0.000 1.016 164 V CB 0.900 32.768 31.823 0.074 0.000 0.984 164 V HN 0.760 nan 8.190 nan 0.000 0.478 165 V N -0.184 119.779 119.914 0.082 0.000 3.605 165 V HA 0.509 4.628 4.120 -0.001 0.000 0.284 165 V C 0.193 176.346 176.094 0.097 0.000 1.386 165 V CA 0.434 62.780 62.300 0.077 0.000 1.053 165 V CB 0.417 32.282 31.823 0.070 0.000 0.857 165 V HN 0.803 nan 8.190 nan 0.000 0.436 166 D N -1.048 119.434 120.400 0.136 0.000 2.764 166 D HA 0.503 5.142 4.640 -0.001 0.000 0.293 166 D C -1.682 174.753 176.300 0.224 0.000 1.287 166 D CA -0.384 53.710 54.000 0.157 0.000 0.768 166 D CB 1.913 42.808 40.800 0.159 0.000 1.288 166 D HN 0.127 nan 8.370 nan 0.000 0.426 167 I N 1.182 121.878 120.570 0.211 0.000 2.466 167 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 167 I C -0.840 175.453 176.117 0.293 0.000 1.026 167 I CA -0.755 60.695 61.300 0.249 0.000 1.078 167 I CB 1.562 39.649 38.000 0.145 0.000 1.249 167 I HN 0.206 nan 8.210 nan 0.000 0.429 168 W N 6.801 128.145 121.300 0.073 0.000 2.331 168 W HA 0.500 5.160 4.660 -0.001 0.000 0.306 168 W C -0.040 176.501 176.519 0.036 0.000 1.162 168 W CA -0.702 56.679 57.345 0.060 0.000 1.232 168 W CB 1.218 30.753 29.460 0.125 0.000 1.235 168 W HN 0.164 nan 8.180 nan 0.000 0.479 169 V N 0.738 120.694 119.914 0.069 0.000 2.732 169 V HA 0.470 4.589 4.120 -0.001 0.000 0.310 169 V C -0.295 175.751 176.094 -0.080 0.000 1.053 169 V CA -0.997 61.275 62.300 -0.048 0.000 0.957 169 V CB 2.029 33.705 31.823 -0.245 0.000 1.018 169 V HN 0.481 nan 8.190 nan 0.000 0.452 170 D N 2.567 122.939 120.400 -0.047 0.000 2.380 170 D HA 0.333 4.973 4.640 -0.001 0.000 0.230 170 D C 1.020 177.271 176.300 -0.082 0.000 1.154 170 D CA -0.098 53.888 54.000 -0.024 0.000 0.859 170 D CB 1.289 42.098 40.800 0.015 0.000 1.045 170 D HN 0.616 nan 8.370 nan 0.000 0.495 171 I N 4.837 125.328 120.570 -0.133 0.000 2.163 171 I HA -0.158 4.011 4.170 -0.001 0.000 0.240 171 I C -0.666 175.522 176.117 0.118 0.000 1.081 171 I CA 0.669 61.902 61.300 -0.112 0.000 1.353 171 I CB -1.107 36.824 38.000 -0.116 0.000 1.054 171 I HN 0.367 nan 8.210 nan 0.000 0.407 172 P HA -0.169 nan 4.420 nan 0.000 0.216 172 P C 1.189 178.546 177.300 0.095 0.000 1.150 172 P CA 1.447 64.606 63.100 0.098 0.000 0.837 172 P CB -0.002 31.730 31.700 0.052 0.000 0.786 173 E N -1.032 119.213 120.200 0.076 0.000 2.474 173 E HA 0.028 4.377 4.350 -0.001 0.000 0.195 173 E C -0.161 176.495 176.600 0.093 0.000 1.039 173 E CA -0.029 56.411 56.400 0.068 0.000 0.881 173 E CB -0.074 29.649 29.700 0.039 0.000 0.970 173 E HN 0.276 nan 8.360 nan 0.000 0.486 174 Q N 0.353 120.244 119.800 0.153 0.000 2.437 174 Q HA -0.211 4.128 4.340 -0.001 0.000 0.354 174 Q C -0.229 175.851 176.000 0.133 0.000 1.402 174 Q CA 0.822 56.770 55.803 0.243 0.000 1.020 174 Q CB -1.721 27.167 28.738 0.250 0.000 1.220 174 Q HN 0.375 nan 8.270 nan 0.000 0.368 175 M N -2.634 117.009 119.600 0.073 0.000 2.531 175 M HA 0.792 5.271 4.480 -0.001 0.000 0.286 175 M C -0.994 175.322 176.300 0.027 0.000 1.232 175 M CA -0.764 54.561 55.300 0.042 0.000 0.877 175 M CB 1.935 34.547 32.600 0.020 0.000 1.726 175 M HN 0.057 nan 8.290 nan 0.000 0.463 176 A N 2.321 125.156 122.820 0.026 0.000 2.454 176 A HA 0.489 4.808 4.320 -0.001 0.000 0.260 176 A C 0.358 177.936 177.584 -0.009 0.000 1.106 176 A CA -0.440 51.618 52.037 0.035 0.000 0.780 176 A CB 0.181 19.205 19.000 0.040 0.000 1.044 176 A HN 1.038 nan 8.150 nan 0.000 0.498 177 R N 0.911 121.413 120.500 0.004 0.000 2.257 177 R HA 0.288 4.628 4.340 -0.001 0.000 0.195 177 R C -0.896 175.136 176.300 -0.447 0.000 0.921 177 R CA 0.595 56.577 56.100 -0.197 0.000 1.069 177 R CB 0.443 30.667 30.300 -0.126 0.000 1.115 177 R HN 0.688 nan 8.270 nan 0.000 0.571 178 F N -0.041 119.939 119.950 0.050 0.000 2.626 178 F HA 0.471 4.997 4.527 -0.002 0.000 0.311 178 F C -0.668 175.153 175.800 0.035 0.000 1.088 178 F CA -0.877 57.111 58.000 -0.020 0.000 0.949 178 F CB 1.649 40.545 39.000 -0.174 0.000 1.322 178 F HN -0.300 nan 8.300 nan 0.000 0.461 179 L N 1.592 122.944 121.223 0.215 0.000 2.325 179 L HA 0.409 4.748 4.340 -0.001 0.000 0.281 179 L C -0.467 176.472 176.870 0.116 0.000 1.004 179 L CA -0.606 54.335 54.840 0.169 0.000 0.823 179 L CB 1.901 44.035 42.059 0.126 0.000 1.236 179 L HN 0.632 nan 8.230 nan 0.000 0.415 180 E N 2.738 123.031 120.200 0.154 0.000 2.223 180 E HA 0.338 4.687 4.350 -0.001 0.000 0.282 180 E C -1.268 175.390 176.600 0.096 0.000 1.046 180 E CA -0.463 55.995 56.400 0.095 0.000 0.857 180 E CB 1.233 31.094 29.700 0.269 0.000 1.055 180 E HN 0.276 nan 8.360 nan 0.000 0.409 181 V N 4.813 124.768 119.914 0.068 0.000 2.459 181 V HA 0.219 4.338 4.120 -0.001 0.000 0.295 181 V C -0.074 176.055 176.094 0.058 0.000 1.029 181 V CA -0.714 61.635 62.300 0.081 0.000 0.874 181 V CB 1.571 33.478 31.823 0.139 0.000 0.985 181 V HN 0.713 nan 8.190 nan 0.000 0.438 182 E N 4.346 124.571 120.200 0.041 0.000 2.174 182 E HA 0.535 4.884 4.350 -0.001 0.000 0.282 182 E C -0.925 175.678 176.600 0.005 0.000 0.992 182 E CA -0.496 55.918 56.400 0.024 0.000 0.803 182 E CB 1.079 30.792 29.700 0.022 0.000 1.090 182 E HN 0.578 nan 8.360 nan 0.000 0.396 183 L N 3.628 124.854 121.223 0.005 0.000 2.472 183 L HA 0.264 4.604 4.340 -0.001 0.000 0.256 183 L C 1.366 178.225 176.870 -0.018 0.000 1.111 183 L CA -0.900 53.933 54.840 -0.012 0.000 0.800 183 L CB 0.222 42.288 42.059 0.011 0.000 1.286 183 L HN 0.490 nan 8.230 nan 0.000 0.479 184 K N 0.828 121.213 120.400 -0.026 0.000 2.103 184 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 184 K C 1.265 177.858 176.600 -0.011 0.000 1.048 184 K CA 1.282 57.556 56.287 -0.021 0.000 0.930 184 K CB -0.377 32.109 32.500 -0.023 0.000 0.716 184 K HN 0.689 nan 8.250 nan 0.000 0.444 185 D N -1.316 119.080 120.400 -0.007 0.000 2.336 185 D HA 0.033 4.672 4.640 -0.001 0.000 0.229 185 D C 1.031 177.329 176.300 -0.004 0.000 1.061 185 D CA 0.817 54.814 54.000 -0.005 0.000 0.875 185 D CB -0.101 40.697 40.800 -0.004 0.000 0.904 185 D HN 0.251 nan 8.370 nan 0.000 0.525 186 G N 0.154 108.952 108.800 -0.003 0.000 2.225 186 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.254 186 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.254 186 G C 0.529 175.431 174.900 0.003 0.000 0.988 186 G CA 0.649 45.749 45.100 0.000 0.000 0.625 186 G HN 0.817 nan 8.290 nan 0.000 0.527 187 S N -0.340 115.360 115.700 -0.000 0.000 2.671 187 S HA 0.821 5.290 4.470 -0.001 0.000 0.272 187 S C 0.178 174.780 174.600 0.003 0.000 1.174 187 S CA 0.773 58.972 58.200 -0.002 0.000 1.004 187 S CB 1.905 65.098 63.200 -0.012 0.000 1.077 187 S HN 1.798 nan 8.310 nan 0.000 0.553 188 T N -1.750 112.801 114.554 -0.005 0.000 2.883 188 T HA 0.773 5.122 4.350 -0.001 0.000 0.301 188 T C -1.147 173.525 174.700 -0.047 0.000 1.158 188 T CA -1.109 60.988 62.100 -0.004 0.000 1.007 188 T CB 1.509 70.388 68.868 0.019 0.000 1.186 188 T HN 0.657 nan 8.240 nan 0.000 0.499 189 R N 0.765 121.235 120.500 -0.051 0.000 2.837 189 R HA 0.593 4.933 4.340 -0.001 0.000 0.271 189 R C -1.029 175.169 176.300 -0.170 0.000 0.993 189 R CA -0.969 55.056 56.100 -0.125 0.000 0.931 189 R CB 1.783 32.033 30.300 -0.084 0.000 1.206 189 R HN 0.707 nan 8.270 nan 0.000 0.474 190 L N 2.281 123.323 121.223 -0.301 0.000 2.295 190 L HA 0.459 4.798 4.340 -0.001 0.000 0.285 190 L C -0.409 176.399 176.870 -0.104 0.000 1.035 190 L CA -0.807 53.819 54.840 -0.358 0.000 0.806 190 L CB 0.977 42.522 42.059 -0.858 0.000 1.214 190 L HN 0.126 nan 8.230 nan 0.000 0.426 191 L N 4.810 126.075 121.223 0.069 0.000 2.325 191 L HA 0.451 4.790 4.340 -0.001 0.000 0.281 191 L C -2.264 174.730 176.870 0.206 0.000 1.004 191 L CA -1.751 53.159 54.840 0.116 0.000 0.823 191 L CB 1.831 43.938 42.059 0.080 0.000 1.236 191 L HN 0.232 nan 8.230 nan 0.000 0.415 192 P HA 0.046 nan 4.420 nan 0.000 0.261 192 P C 0.991 178.210 177.300 -0.134 0.000 1.183 192 P CA -0.064 62.945 63.100 -0.152 0.000 0.761 192 P CB 0.571 32.209 31.700 -0.103 0.000 0.785 193 M N 2.712 122.184 119.600 -0.214 0.000 2.108 193 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 193 M C 1.742 177.998 176.300 -0.073 0.000 1.066 193 M CA 1.964 57.203 55.300 -0.102 0.000 1.107 193 M CB -1.135 31.402 32.600 -0.105 0.000 1.356 193 M HN 0.446 nan 8.290 nan 0.000 0.406 194 Q N -1.245 118.493 119.800 -0.104 0.000 2.515 194 Q HA -0.061 4.278 4.340 -0.001 0.000 0.212 194 Q C 0.879 176.855 176.000 -0.039 0.000 0.970 194 Q CA 0.753 56.518 55.803 -0.064 0.000 0.941 194 Q CB -0.321 28.373 28.738 -0.074 0.000 0.998 194 Q HN 0.419 nan 8.270 nan 0.000 0.518 195 M N 0.836 120.416 119.600 -0.035 0.000 2.412 195 M HA 0.228 4.707 4.480 -0.001 0.000 0.315 195 M C 0.112 176.419 176.300 0.011 0.000 1.092 195 M CA -0.292 55.000 55.300 -0.013 0.000 0.974 195 M CB 1.016 33.603 32.600 -0.020 0.000 1.437 195 M HN 0.092 nan 8.290 nan 0.000 0.524 196 V N -1.044 118.883 119.914 0.021 0.000 3.074 196 V HA 0.847 4.966 4.120 -0.001 0.000 0.314 196 V C -0.927 175.204 176.094 0.062 0.000 1.117 196 V CA -0.969 61.362 62.300 0.051 0.000 1.014 196 V CB 2.818 34.676 31.823 0.059 0.000 1.057 196 V HN 0.178 nan 8.190 nan 0.000 0.438 197 K N 2.127 122.584 120.400 0.095 0.000 2.483 197 K HA 0.649 4.968 4.320 -0.001 0.000 0.256 197 K C -1.336 175.318 176.600 0.090 0.000 0.961 197 K CA -0.473 55.869 56.287 0.091 0.000 0.873 197 K CB 1.418 33.990 32.500 0.120 0.000 1.107 197 K HN 0.751 nan 8.250 nan 0.000 0.432 198 V N 5.883 125.834 119.914 0.062 0.000 2.427 198 V HA 0.237 4.356 4.120 -0.001 0.000 0.268 198 V C 0.125 176.248 176.094 0.048 0.000 1.046 198 V CA -0.219 62.115 62.300 0.057 0.000 0.970 198 V CB 0.761 32.611 31.823 0.046 0.000 1.001 198 V HN 0.769 nan 8.190 nan 0.000 0.476 199 Q N 2.468 122.299 119.800 0.051 0.000 2.385 199 Q HA 0.365 4.704 4.340 -0.001 0.000 0.262 199 Q C 1.335 177.354 176.000 0.032 0.000 1.050 199 Q CA -0.151 55.673 55.803 0.036 0.000 0.903 199 Q CB 1.299 30.059 28.738 0.036 0.000 1.325 199 Q HN 0.750 nan 8.270 nan 0.000 0.485 200 S N 0.194 115.908 115.700 0.023 0.000 2.402 200 S HA -0.129 4.340 4.470 -0.001 0.000 0.229 200 S C 0.973 175.587 174.600 0.023 0.000 1.021 200 S CA 1.575 59.788 58.200 0.021 0.000 0.974 200 S CB -0.221 62.988 63.200 0.015 0.000 0.800 200 S HN 0.766 nan 8.310 nan 0.000 0.484 201 N N 1.466 120.181 118.700 0.024 0.000 2.197 201 N HA 0.194 4.934 4.740 -0.001 0.000 0.228 201 N C 0.027 175.555 175.510 0.030 0.000 1.212 201 N CA -0.412 52.653 53.050 0.024 0.000 0.883 201 N CB 0.261 38.759 38.487 0.018 0.000 1.107 201 N HN 0.815 nan 8.380 nan 0.000 0.519 202 R N -2.299 118.224 120.500 0.040 0.000 2.832 202 R HA 0.482 4.821 4.340 -0.001 0.000 0.283 202 R C -2.223 174.117 176.300 0.067 0.000 0.998 202 R CA -0.874 55.255 56.100 0.050 0.000 0.843 202 R CB 0.407 30.742 30.300 0.059 0.000 1.332 202 R HN -0.200 nan 8.270 nan 0.000 0.490 203 V N 1.244 121.203 119.914 0.075 0.000 2.407 203 V HA 0.358 4.477 4.120 -0.001 0.000 0.291 203 V C -1.106 175.061 176.094 0.121 0.000 1.018 203 V CA -0.645 61.711 62.300 0.093 0.000 0.842 203 V CB 1.186 33.056 31.823 0.079 0.000 0.996 203 V HN 0.731 nan 8.190 nan 0.000 0.426 204 H N 3.833 122.936 119.070 0.054 0.000 2.467 204 H HA 0.685 5.240 4.556 -0.001 0.000 0.326 204 H C -0.884 174.496 175.328 0.087 0.000 1.094 204 H CA -0.360 55.727 56.048 0.064 0.000 1.253 204 H CB 1.737 31.525 29.762 0.044 0.000 1.439 204 H HN 0.393 nan 8.280 nan 0.000 0.479 205 V N 6.854 126.562 119.914 -0.344 0.000 2.304 205 V HA 0.062 4.181 4.120 -0.001 0.000 0.278 205 V C 1.152 177.118 176.094 -0.213 0.000 1.018 205 V CA -0.639 61.593 62.300 -0.114 0.000 0.814 205 V CB 0.943 32.830 31.823 0.106 0.000 1.021 205 V HN 0.946 nan 8.190 nan 0.000 0.440 206 N N 4.153 122.834 118.700 -0.032 0.000 2.244 206 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 206 N C 1.734 177.258 175.510 0.024 0.000 1.016 206 N CA 1.393 54.483 53.050 0.068 0.000 0.866 206 N CB 0.374 38.956 38.487 0.159 0.000 0.980 206 N HN 0.728 nan 8.380 nan 0.000 0.430 207 A N 0.286 123.103 122.820 -0.005 0.000 2.168 207 A HA 0.112 4.431 4.320 -0.001 0.000 0.215 207 A C 0.378 177.933 177.584 -0.048 0.000 1.152 207 A CA 0.594 52.613 52.037 -0.030 0.000 0.716 207 A CB 0.089 19.063 19.000 -0.044 0.000 0.794 207 A HN 0.255 nan 8.150 nan 0.000 0.465 208 L N -0.670 120.534 121.223 -0.031 0.000 2.422 208 L HA 0.415 4.754 4.340 -0.001 0.000 0.264 208 L C 0.171 177.125 176.870 0.141 0.000 0.984 208 L CA -0.328 54.507 54.840 -0.009 0.000 0.819 208 L CB 2.089 44.026 42.059 -0.204 0.000 1.330 208 L HN 0.165 nan 8.230 nan 0.000 0.410 209 S N -0.330 115.459 115.700 0.149 0.000 2.616 209 S HA 0.353 4.822 4.470 -0.001 0.000 0.277 209 S C 1.257 176.032 174.600 0.291 0.000 1.234 209 S CA 0.052 58.353 58.200 0.168 0.000 1.028 209 S CB 1.277 64.538 63.200 0.102 0.000 0.988 209 S HN 0.740 nan 8.310 nan 0.000 0.522 210 S N 1.187 116.992 115.700 0.175 0.000 2.381 210 S HA -0.301 4.168 4.470 -0.001 0.000 0.230 210 S C 1.418 176.126 174.600 0.179 0.000 1.052 210 S CA 1.710 59.952 58.200 0.070 0.000 1.068 210 S CB -1.216 61.944 63.200 -0.066 0.000 0.918 210 S HN 0.927 nan 8.310 nan 0.000 0.448 211 D N 1.511 121.995 120.400 0.139 0.000 2.384 211 D HA -0.087 4.553 4.640 -0.001 0.000 0.222 211 D C 1.701 178.107 176.300 0.177 0.000 0.976 211 D CA 0.698 54.773 54.000 0.126 0.000 0.915 211 D CB -0.320 40.530 40.800 0.083 0.000 0.896 211 D HN 0.516 nan 8.370 nan 0.000 0.523 212 L N -1.141 120.234 121.223 0.254 0.000 2.585 212 L HA 0.133 4.472 4.340 -0.001 0.000 0.226 212 L C 1.755 178.792 176.870 0.278 0.000 1.113 212 L CA -0.278 54.707 54.840 0.242 0.000 0.876 212 L CB -0.176 41.976 42.059 0.155 0.000 1.072 212 L HN -0.185 nan 8.230 nan 0.000 0.468 213 F N 1.033 121.035 119.950 0.086 0.000 2.102 213 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 213 F C 2.679 178.471 175.800 -0.013 0.000 1.105 213 F CA 1.402 59.429 58.000 0.045 0.000 1.239 213 F CB -0.808 38.200 39.000 0.013 0.000 0.991 213 F HN 0.050 nan 8.300 nan 0.000 0.474 214 A N 0.199 123.128 122.820 0.182 0.000 1.958 214 A HA -0.184 4.135 4.320 -0.001 0.000 0.221 214 A C 2.481 180.050 177.584 -0.025 0.000 1.178 214 A CA 1.926 54.000 52.037 0.061 0.000 0.642 214 A CB -1.666 17.368 19.000 0.056 0.000 0.816 214 A HN 0.422 nan 8.150 nan 0.000 0.453 215 G N -0.898 107.900 108.800 -0.004 0.000 2.776 215 G HA2 0.197 4.156 3.960 -0.001 0.000 0.209 215 G HA3 0.197 4.156 3.960 -0.001 0.000 0.209 215 G C 0.590 175.149 174.900 -0.568 0.000 1.145 215 G CA -0.077 44.966 45.100 -0.095 0.000 0.791 215 G HN 0.499 nan 8.290 nan 0.000 0.530 216 I N 1.794 121.983 120.570 -0.635 0.000 2.668 216 I HA 0.086 4.255 4.170 -0.001 0.000 0.285 216 I C -1.848 173.908 176.117 -0.602 0.000 1.168 216 I CA -1.663 59.080 61.300 -0.928 0.000 1.424 216 I CB 0.969 38.686 38.000 -0.472 0.000 1.377 216 I HN -0.076 nan 8.210 nan 0.000 0.560 217 P HA -0.033 nan 4.420 nan 0.000 0.265 217 P C -0.277 176.829 177.300 -0.324 0.000 1.187 217 P CA 0.118 62.979 63.100 -0.399 0.000 0.766 217 P CB 0.370 31.835 31.700 -0.391 0.000 0.820 218 T N 0.139 114.537 114.554 -0.260 0.000 2.923 218 T HA 0.716 5.065 4.350 -0.001 0.000 0.281 218 T C 0.273 174.842 174.700 -0.218 0.000 0.995 218 T CA -0.932 61.035 62.100 -0.221 0.000 0.985 218 T CB 0.660 69.431 68.868 -0.161 0.000 1.114 218 T HN 0.327 nan 8.240 nan 0.000 0.548 219 I N -0.956 119.496 120.570 -0.197 0.000 2.441 219 I HA 0.508 4.677 4.170 -0.001 0.000 0.295 219 I C 0.993 177.050 176.117 -0.100 0.000 0.994 219 I CA -1.280 59.918 61.300 -0.170 0.000 1.144 219 I CB 1.798 39.675 38.000 -0.206 0.000 1.314 219 I HN 0.592 nan 8.210 nan 0.000 0.445 220 K N 2.480 122.831 120.400 -0.081 0.000 1.987 220 K HA -0.113 4.206 4.320 -0.001 0.000 0.216 220 K C 1.066 177.652 176.600 -0.024 0.000 1.051 220 K CA 1.689 57.946 56.287 -0.050 0.000 0.942 220 K CB -0.188 32.287 32.500 -0.041 0.000 0.722 220 K HN 0.737 nan 8.250 nan 0.000 0.444 221 S N 0.007 115.705 115.700 -0.004 0.000 2.578 221 S HA 0.205 4.674 4.470 -0.001 0.000 0.283 221 S C -2.243 172.399 174.600 0.071 0.000 1.195 221 S CA -1.763 56.451 58.200 0.024 0.000 1.050 221 S CB 1.305 64.522 63.200 0.027 0.000 1.012 221 S HN -0.112 nan 8.310 nan 0.000 0.511 222 P HA 0.116 nan 4.420 nan 0.000 0.245 222 P C 0.821 178.226 177.300 0.175 0.000 1.206 222 P CA 0.497 63.680 63.100 0.138 0.000 0.781 222 P CB 0.079 31.822 31.700 0.072 0.000 0.994 223 T N -4.117 110.487 114.554 0.084 0.000 3.023 223 T HA 0.194 4.543 4.350 -0.001 0.000 0.253 223 T C 0.371 175.038 174.700 -0.054 0.000 1.038 223 T CA -0.244 61.816 62.100 -0.067 0.000 0.962 223 T CB -0.212 68.606 68.868 -0.083 0.000 1.018 223 T HN 0.243 nan 8.240 nan 0.000 0.521 224 E N -0.483 119.828 120.200 0.184 0.000 2.445 224 E HA 0.709 5.058 4.350 -0.001 0.000 0.279 224 E C -1.978 174.793 176.600 0.284 0.000 1.018 224 E CA -1.290 55.252 56.400 0.237 0.000 0.816 224 E CB 2.138 31.890 29.700 0.087 0.000 1.356 224 E HN 0.001 nan 8.360 nan 0.000 0.462 225 V N 1.108 121.142 119.914 0.199 0.000 2.760 225 V HA 0.564 4.683 4.120 -0.001 0.000 0.309 225 V C -0.662 175.430 176.094 -0.004 0.000 1.077 225 V CA 0.121 62.417 62.300 -0.006 0.000 0.910 225 V CB 2.054 33.748 31.823 -0.216 0.000 1.008 225 V HN 0.966 nan 8.190 nan 0.000 0.424 226 T N 3.926 118.453 114.554 -0.044 0.000 2.902 226 T HA 0.456 4.805 4.350 -0.001 0.000 0.280 226 T C 1.271 175.958 174.700 -0.021 0.000 0.992 226 T CA -0.534 61.553 62.100 -0.021 0.000 1.015 226 T CB 1.291 70.142 68.868 -0.029 0.000 1.044 226 T HN 0.550 nan 8.240 nan 0.000 0.520 227 L N 0.806 122.033 121.223 0.008 0.000 2.083 227 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 227 L C 2.659 179.536 176.870 0.012 0.000 1.083 227 L CA 0.854 55.708 54.840 0.024 0.000 0.752 227 L CB -0.678 41.402 42.059 0.035 0.000 0.899 227 L HN 0.616 nan 8.230 nan 0.000 0.433 228 L N 0.329 121.547 121.223 -0.007 0.000 2.017 228 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 228 L C 2.420 179.220 176.870 -0.117 0.000 1.073 228 L CA 1.988 56.810 54.840 -0.030 0.000 0.745 228 L CB -0.415 41.620 42.059 -0.040 0.000 0.894 228 L HN 0.395 nan 8.230 nan 0.000 0.432 229 E N -0.411 119.705 120.200 -0.139 0.000 2.106 229 E HA -0.219 4.131 4.350 -0.001 0.000 0.192 229 E C 1.928 178.417 176.600 -0.184 0.000 0.984 229 E CA 1.027 57.303 56.400 -0.206 0.000 0.806 229 E CB -0.009 29.563 29.700 -0.213 0.000 0.750 229 E HN 0.585 nan 8.360 nan 0.000 0.458 230 E N 0.946 121.083 120.200 -0.106 0.000 2.051 230 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 230 E C 1.671 178.292 176.600 0.036 0.000 0.991 230 E CA 1.292 57.686 56.400 -0.011 0.000 0.799 230 E CB -0.072 29.690 29.700 0.103 0.000 0.748 230 E HN 0.164 nan 8.360 nan 0.000 0.449 231 D N 0.398 120.819 120.400 0.036 0.000 2.117 231 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 231 D C 1.764 178.110 176.300 0.078 0.000 0.987 231 D CA 1.117 55.174 54.000 0.096 0.000 0.829 231 D CB 0.118 41.014 40.800 0.160 0.000 0.961 231 D HN 0.015 nan 8.370 nan 0.000 0.460 232 K N -0.198 120.137 120.400 -0.108 0.000 2.057 232 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 232 K C 2.203 178.731 176.600 -0.120 0.000 1.050 232 K CA 0.711 56.824 56.287 -0.291 0.000 0.935 232 K CB -0.031 32.106 32.500 -0.605 0.000 0.715 232 K HN 0.227 nan 8.250 nan 0.000 0.439 233 I N 0.762 121.260 120.570 -0.120 0.000 2.163 233 I HA -0.342 3.827 4.170 -0.001 0.000 0.240 233 I C 2.456 178.609 176.117 0.060 0.000 1.081 233 I CA 1.033 62.285 61.300 -0.079 0.000 1.353 233 I CB -0.369 37.549 38.000 -0.137 0.000 1.054 233 I HN 0.238 nan 8.210 nan 0.000 0.407 234 C N 0.848 120.207 119.300 0.098 0.000 2.446 234 C HA -0.068 4.391 4.460 -0.001 0.000 0.277 234 C C 2.967 178.026 174.990 0.115 0.000 1.275 234 C CA 0.903 59.987 59.018 0.111 0.000 1.727 234 C CB -1.755 26.047 27.740 0.103 0.000 2.010 234 C HN 0.678 nan 8.230 nan 0.000 0.486 235 G N -1.014 107.876 108.800 0.149 0.000 2.418 235 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 235 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 235 G C 1.409 176.421 174.900 0.187 0.000 1.158 235 G CA 1.065 46.272 45.100 0.179 0.000 0.771 235 G HN 0.584 nan 8.290 nan 0.000 0.545 236 Y N 1.307 121.643 120.300 0.061 0.000 2.181 236 Y HA -0.122 4.427 4.550 -0.001 0.000 0.288 236 Y C 2.785 178.685 175.900 0.000 0.000 1.146 236 Y CA 1.645 59.765 58.100 0.034 0.000 1.164 236 Y CB -0.258 38.189 38.460 -0.022 0.000 0.982 236 Y HN 0.040 nan 8.280 nan 0.000 0.515 237 V N 0.463 120.495 119.914 0.197 0.000 2.358 237 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 237 V C 2.684 178.762 176.094 -0.028 0.000 1.047 237 V CA 1.729 64.062 62.300 0.055 0.000 1.035 237 V CB -1.626 30.223 31.823 0.044 0.000 0.658 237 V HN 0.549 nan 8.190 nan 0.000 0.452 238 A N 0.759 123.580 122.820 0.002 0.000 1.972 238 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 238 A C 2.412 179.969 177.584 -0.046 0.000 1.169 238 A CA 1.721 53.747 52.037 -0.018 0.000 0.635 238 A CB -1.160 17.842 19.000 0.003 0.000 0.810 238 A HN 0.533 nan 8.150 nan 0.000 0.446 239 G N -0.319 108.459 108.800 -0.038 0.000 2.450 239 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.220 239 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.220 239 G C 1.443 176.304 174.900 -0.066 0.000 1.130 239 G CA 1.169 46.258 45.100 -0.018 0.000 0.760 239 G HN 0.730 nan 8.290 nan 0.000 0.557 240 G N 0.567 109.294 108.800 -0.122 0.000 2.498 240 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.219 240 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.219 240 G C 1.701 176.551 174.900 -0.084 0.000 1.119 240 G CA 0.490 45.528 45.100 -0.103 0.000 0.766 240 G HN 0.453 nan 8.290 nan 0.000 0.552 241 L N -0.606 120.557 121.223 -0.100 0.000 2.046 241 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 241 L C 2.826 179.613 176.870 -0.138 0.000 1.077 241 L CA 1.398 56.182 54.840 -0.094 0.000 0.747 241 L CB -0.263 41.745 42.059 -0.086 0.000 0.896 241 L HN 0.314 nan 8.230 nan 0.000 0.432 242 M N -1.387 118.062 119.600 -0.251 0.000 2.240 242 M HA -0.127 4.352 4.480 -0.001 0.000 0.257 242 M C 2.125 178.232 176.300 -0.321 0.000 1.107 242 M CA 1.464 56.540 55.300 -0.374 0.000 1.169 242 M CB -0.026 32.165 32.600 -0.682 0.000 1.307 242 M HN 0.031 nan 8.290 nan 0.000 0.447 243 Y N 0.248 120.514 120.300 -0.057 0.000 2.639 243 Y HA 0.098 4.647 4.550 -0.002 0.000 0.297 243 Y C 2.004 177.870 175.900 -0.056 0.000 1.151 243 Y CA 0.830 58.894 58.100 -0.059 0.000 1.335 243 Y CB -0.929 37.481 38.460 -0.083 0.000 0.994 243 Y HN 0.378 nan 8.280 nan 0.000 0.548 244 A N -1.047 121.798 122.820 0.042 0.000 2.431 244 A HA 0.561 4.880 4.320 -0.001 0.000 0.239 244 A C 2.163 179.759 177.584 0.019 0.000 1.230 244 A CA 0.475 52.530 52.037 0.029 0.000 0.928 244 A CB -0.498 18.506 19.000 0.006 0.000 1.006 244 A HN 0.230 nan 8.150 nan 0.000 0.520 245 A N 1.675 124.496 122.820 0.003 0.000 1.958 245 A HA -0.114 4.205 4.320 -0.001 0.000 0.221 245 A C 0.112 177.705 177.584 0.015 0.000 1.178 245 A CA 2.234 54.271 52.037 -0.000 0.000 0.642 245 A CB -1.578 17.410 19.000 -0.019 0.000 0.816 245 A HN 0.429 nan 8.150 nan 0.000 0.453 246 P HA -0.121 nan 4.420 nan 0.000 0.219 246 P C 0.936 178.253 177.300 0.028 0.000 1.146 246 P CA 1.420 64.535 63.100 0.026 0.000 0.808 246 P CB -0.009 31.710 31.700 0.031 0.000 0.779 247 K N -1.292 119.128 120.400 0.032 0.000 2.379 247 K HA 0.063 4.382 4.320 -0.001 0.000 0.194 247 K C 1.014 177.639 176.600 0.040 0.000 1.031 247 K CA -0.175 56.134 56.287 0.037 0.000 1.037 247 K CB 0.123 32.649 32.500 0.043 0.000 0.824 247 K HN -0.003 nan 8.250 nan 0.000 0.516 248 R N 2.745 123.268 120.500 0.037 0.000 2.343 248 R HA 0.036 4.375 4.340 -0.001 0.000 0.326 248 R C -0.698 175.628 176.300 0.043 0.000 1.055 248 R CA 0.001 56.129 56.100 0.045 0.000 0.961 248 R CB 0.318 30.641 30.300 0.038 0.000 0.978 248 R HN -0.092 nan 8.270 nan 0.000 0.443 249 K N 2.409 122.840 120.400 0.052 0.000 2.258 249 K HA 0.053 4.372 4.320 -0.001 0.000 0.264 249 K C 0.310 176.932 176.600 0.036 0.000 1.007 249 K CA -0.085 56.227 56.287 0.042 0.000 0.941 249 K CB 0.870 33.398 32.500 0.045 0.000 0.966 249 K HN 0.786 nan 8.250 nan 0.000 0.480 250 S N 0.255 115.969 115.700 0.023 0.000 2.580 250 S HA -0.026 4.443 4.470 -0.001 0.000 0.266 250 S C 1.448 176.054 174.600 0.010 0.000 1.354 250 S CA -0.817 57.392 58.200 0.015 0.000 1.008 250 S CB 0.733 63.939 63.200 0.010 0.000 0.898 250 S HN 0.348 nan 8.310 nan 0.000 0.555 251 V N 1.591 121.506 119.914 0.002 0.000 2.407 251 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 251 V C 2.427 178.515 176.094 -0.011 0.000 1.055 251 V CA 1.667 63.962 62.300 -0.010 0.000 1.049 251 V CB -0.837 30.979 31.823 -0.012 0.000 0.662 251 V HN 0.800 nan 8.190 nan 0.000 0.455 252 V N 0.027 119.938 119.914 -0.005 0.000 2.667 252 V HA -0.110 4.009 4.120 -0.001 0.000 0.252 252 V C 2.445 178.538 176.094 -0.002 0.000 1.065 252 V CA 1.868 64.165 62.300 -0.005 0.000 1.083 252 V CB -0.044 31.778 31.823 -0.002 0.000 0.692 252 V HN 0.499 nan 8.190 nan 0.000 0.468 253 A N -0.209 122.613 122.820 0.002 0.000 1.898 253 A HA 0.132 4.451 4.320 -0.001 0.000 0.214 253 A C 2.379 179.966 177.584 0.005 0.000 1.183 253 A CA 1.582 53.623 52.037 0.007 0.000 0.622 253 A CB -0.830 18.179 19.000 0.015 0.000 0.824 253 A HN 0.737 nan 8.150 nan 0.000 0.444 254 A N -0.803 122.017 122.820 0.000 0.000 1.969 254 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 254 A C 2.147 179.713 177.584 -0.029 0.000 1.169 254 A CA 1.578 53.606 52.037 -0.015 0.000 0.635 254 A CB -0.511 18.464 19.000 -0.041 0.000 0.810 254 A HN 0.549 nan 8.150 nan 0.000 0.445 255 M N -1.082 118.503 119.600 -0.024 0.000 2.632 255 M HA 0.062 4.541 4.480 -0.001 0.000 0.256 255 M C -0.279 176.012 176.300 -0.015 0.000 1.080 255 M CA 0.588 55.873 55.300 -0.024 0.000 1.084 255 M CB -0.170 32.419 32.600 -0.018 0.000 1.439 255 M HN 0.274 nan 8.290 nan 0.000 0.509 256 L N 0.000 121.218 121.223 -0.009 0.000 2.949 256 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 256 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 256 L CB 0.000 42.059 42.059 0.001 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502