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 2hhk_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 V 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 0.000 176.309 176.300 0.014 0.000 2.045 11 D CA 0.000 54.003 54.000 0.005 0.000 0.868 11 D CB 0.000 40.804 40.800 0.007 0.000 0.688 12 L N 3.819 125.052 121.223 0.016 0.000 2.191 12 L HA 0.195 4.535 4.340 0.000 0.000 0.212 12 L C 2.032 178.924 176.870 0.036 0.000 1.103 12 L CA 2.537 57.391 54.840 0.024 0.000 0.769 12 L CB -0.673 41.396 42.059 0.017 0.000 0.908 12 L HN 0.651 nan 8.230 nan 0.000 0.438 13 A N -1.788 121.053 122.820 0.034 0.000 1.872 13 A HA -0.141 4.179 4.320 0.000 0.000 0.214 13 A C 2.363 179.991 177.584 0.073 0.000 1.187 13 A CA 1.650 53.713 52.037 0.044 0.000 0.614 13 A CB -0.833 18.186 19.000 0.033 0.000 0.826 13 A HN 0.459 nan 8.150 nan 0.000 0.442 14 S N -0.203 115.538 115.700 0.067 0.000 2.374 14 S HA -0.205 4.265 4.470 0.000 0.000 0.227 14 S C 1.876 176.550 174.600 0.124 0.000 1.037 14 S CA 1.682 59.934 58.200 0.086 0.000 1.024 14 S CB -0.511 62.710 63.200 0.035 0.000 0.861 14 S HN 0.506 nan 8.310 nan 0.000 0.456 15 L N 1.791 123.069 121.223 0.092 0.000 2.056 15 L HA 0.046 4.386 4.340 0.000 0.000 0.207 15 L C 2.349 179.332 176.870 0.189 0.000 1.078 15 L CA 1.811 56.728 54.840 0.129 0.000 0.749 15 L CB -1.077 41.029 42.059 0.077 0.000 0.901 15 L HN 0.233 nan 8.230 nan 0.000 0.433 16 A N -0.465 122.436 122.820 0.135 0.000 1.877 16 A HA -0.222 4.099 4.320 0.000 0.000 0.216 16 A C 2.278 179.974 177.584 0.187 0.000 1.186 16 A CA 2.091 54.204 52.037 0.127 0.000 0.620 16 A CB -0.944 18.096 19.000 0.067 0.000 0.822 16 A HN 0.471 nan 8.150 nan 0.000 0.443 17 I N -1.904 118.791 120.570 0.208 0.000 2.353 17 I HA -0.144 4.026 4.170 0.000 0.000 0.248 17 I C 2.175 178.560 176.117 0.447 0.000 1.119 17 I CA 1.266 62.729 61.300 0.271 0.000 1.417 17 I CB -0.501 37.653 38.000 0.256 0.000 1.078 17 I HN 0.497 nan 8.210 nan 0.000 0.421 18 Y N 0.599 121.064 120.300 0.276 0.000 2.145 18 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 18 Y C 2.570 178.623 175.900 0.255 0.000 1.145 18 Y CA 2.057 60.323 58.100 0.277 0.000 1.148 18 Y CB -0.479 38.077 38.460 0.161 0.000 0.981 18 Y HN 0.157 nan 8.280 nan 0.000 0.507 19 S N 0.372 116.222 115.700 0.250 0.000 2.382 19 S HA -0.206 4.264 4.470 0.000 0.000 0.228 19 S C 1.743 176.404 174.600 0.102 0.000 1.027 19 S CA 1.410 59.679 58.200 0.116 0.000 0.991 19 S CB -0.878 62.409 63.200 0.146 0.000 0.823 19 S HN 0.606 nan 8.310 nan 0.000 0.469 20 F N 0.918 120.895 119.950 0.046 0.000 2.134 20 F HA -0.074 4.453 4.527 0.000 0.000 0.299 20 F C 1.777 177.573 175.800 -0.007 0.000 1.097 20 F CA 1.124 59.123 58.000 -0.003 0.000 1.264 20 F CB -0.432 38.479 39.000 -0.148 0.000 1.001 20 F HN 0.194 nan 8.300 nan 0.000 0.479 21 W N 0.488 121.837 121.300 0.080 0.000 2.363 21 W HA -0.152 4.508 4.660 0.000 0.000 0.296 21 W C 2.329 178.745 176.519 -0.172 0.000 1.212 21 W CA 1.207 58.530 57.345 -0.037 0.000 1.260 21 W CB -0.426 29.047 29.460 0.021 0.000 1.131 21 W HN 0.022 nan 8.180 nan 0.000 0.530 22 I N -1.040 119.536 120.570 0.010 0.000 2.202 22 I HA -0.312 3.858 4.170 0.000 0.000 0.242 22 I C 2.310 178.377 176.117 -0.084 0.000 1.091 22 I CA 1.270 62.523 61.300 -0.079 0.000 1.368 22 I CB -0.716 37.191 38.000 -0.156 0.000 1.058 22 I HN -0.069 nan 8.210 nan 0.000 0.410 23 F N 1.370 121.177 119.950 -0.238 0.000 2.095 23 F HA -0.290 4.237 4.527 0.000 0.000 0.298 23 F C 2.183 177.791 175.800 -0.321 0.000 1.104 23 F CA 1.725 59.554 58.000 -0.285 0.000 1.232 23 F CB -0.408 38.383 39.000 -0.349 0.000 0.987 23 F HN -0.040 nan 8.300 nan 0.000 0.475 24 L N 0.797 121.625 121.223 -0.658 0.000 2.083 24 L HA -0.033 4.307 4.340 0.000 0.000 0.209 24 L C 2.474 179.172 176.870 -0.285 0.000 1.083 24 L CA 1.972 56.457 54.840 -0.593 0.000 0.752 24 L CB -1.377 40.401 42.059 -0.469 0.000 0.899 24 L HN 0.216 nan 8.230 nan 0.000 0.433 25 A N -0.595 122.146 122.820 -0.132 0.000 1.877 25 A HA -0.096 4.224 4.320 0.000 0.000 0.216 25 A C 2.349 179.901 177.584 -0.053 0.000 1.186 25 A CA 1.620 53.638 52.037 -0.031 0.000 0.620 25 A CB -1.579 17.419 19.000 -0.002 0.000 0.822 25 A HN 0.512 nan 8.150 nan 0.000 0.443 26 G N -0.355 108.356 108.800 -0.149 0.000 2.418 26 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 26 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 26 G C 1.501 176.367 174.900 -0.057 0.000 1.158 26 G CA 1.183 46.222 45.100 -0.101 0.000 0.771 26 G HN 0.485 nan 8.290 nan 0.000 0.545 27 L N 0.664 121.696 121.223 -0.318 0.000 2.017 27 L HA 0.070 4.410 4.340 0.000 0.000 0.208 27 L C 2.673 179.535 176.870 -0.013 0.000 1.073 27 L CA 1.426 56.117 54.840 -0.248 0.000 0.745 27 L CB -0.387 41.297 42.059 -0.624 0.000 0.894 27 L HN 0.252 nan 8.230 nan 0.000 0.432 28 I N -1.700 118.848 120.570 -0.037 0.000 2.226 28 I HA -0.334 3.836 4.170 0.000 0.000 0.245 28 I C 2.343 178.497 176.117 0.062 0.000 1.100 28 I CA 1.568 62.874 61.300 0.011 0.000 1.374 28 I CB -0.448 37.577 38.000 0.042 0.000 1.057 28 I HN 0.365 nan 8.210 nan 0.000 0.413 29 Y N 0.917 121.252 120.300 0.059 0.000 2.097 29 Y HA -0.413 4.137 4.550 0.000 0.000 0.282 29 Y C 2.650 178.582 175.900 0.054 0.000 1.152 29 Y CA 2.133 60.335 58.100 0.171 0.000 1.136 29 Y CB -0.805 37.764 38.460 0.181 0.000 0.975 29 Y HN 0.263 nan 8.280 nan 0.000 0.498 30 Y N 0.323 120.661 120.300 0.065 0.000 2.097 30 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 30 Y C 2.090 177.897 175.900 -0.154 0.000 1.152 30 Y CA 2.178 60.244 58.100 -0.057 0.000 1.136 30 Y CB -0.863 37.599 38.460 0.003 0.000 0.975 30 Y HN 0.199 nan 8.280 nan 0.000 0.498 31 L N 0.114 121.118 121.223 -0.365 0.000 2.042 31 L HA -0.261 4.079 4.340 0.000 0.000 0.210 31 L C 2.661 179.259 176.870 -0.453 0.000 1.076 31 L CA 1.864 56.432 54.840 -0.453 0.000 0.749 31 L CB -0.690 41.250 42.059 -0.198 0.000 0.893 31 L HN 0.307 nan 8.230 nan 0.000 0.432 32 Q N 0.128 119.639 119.800 -0.482 0.000 2.079 32 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 32 Q C 2.208 177.832 176.000 -0.626 0.000 0.974 32 Q CA 2.557 57.974 55.803 -0.643 0.000 0.840 32 Q CB -0.468 27.613 28.738 -1.095 0.000 0.898 32 Q HN 0.592 nan 8.270 nan 0.000 0.430 33 T N -1.563 112.631 114.554 -0.600 0.000 2.788 33 T HA -0.122 4.228 4.350 0.000 0.000 0.268 33 T C 1.531 175.989 174.700 -0.404 0.000 1.044 33 T CA 1.262 63.075 62.100 -0.478 0.000 1.139 33 T CB -0.337 68.281 68.868 -0.416 0.000 0.867 33 T HN 0.202 nan 8.240 nan 0.000 0.454 34 E N 1.756 121.681 120.200 -0.459 0.000 2.153 34 E HA -0.042 4.308 4.350 0.000 0.000 0.194 34 E C 1.834 178.272 176.600 -0.270 0.000 0.988 34 E CA 0.658 56.835 56.400 -0.373 0.000 0.811 34 E CB -0.421 28.976 29.700 -0.506 0.000 0.746 34 E HN 0.635 nan 8.360 nan 0.000 0.466 35 N N 0.001 118.519 118.700 -0.302 0.000 2.449 35 N HA 0.033 4.773 4.740 0.000 0.000 0.191 35 N C 0.760 176.133 175.510 -0.228 0.000 1.161 35 N CA 0.242 53.160 53.050 -0.221 0.000 0.863 35 N CB 0.167 38.528 38.487 -0.210 0.000 0.980 35 N HN 0.204 nan 8.380 nan 0.000 0.458 36 M N -0.517 118.884 119.600 -0.332 0.000 2.484 36 M HA 0.202 4.682 4.480 0.000 0.000 0.307 36 M C 1.048 177.246 176.300 -0.171 0.000 1.149 36 M CA -0.054 54.964 55.300 -0.469 0.000 0.972 36 M CB 0.538 32.611 32.600 -0.879 0.000 1.400 36 M HN -0.121 nan 8.290 nan 0.000 0.508 37 R N 0.738 121.188 120.500 -0.085 0.000 2.307 37 R HA 0.088 4.428 4.340 0.000 0.000 0.199 37 R C -0.098 176.234 176.300 0.053 0.000 1.000 37 R CA 0.698 56.794 56.100 -0.006 0.000 1.023 37 R CB 0.246 30.553 30.300 0.012 0.000 0.908 37 R HN 0.338 nan 8.270 nan 0.000 0.473 38 E N -0.813 119.438 120.200 0.085 0.000 2.314 38 E HA 0.276 4.626 4.350 0.000 0.000 0.272 38 E C 0.049 176.754 176.600 0.175 0.000 0.884 38 E CA -0.243 56.216 56.400 0.098 0.000 0.753 38 E CB 2.055 31.788 29.700 0.055 0.000 1.213 38 E HN 0.140 nan 8.360 nan 0.000 0.432 39 G N 1.557 110.416 108.800 0.099 0.000 2.176 39 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 39 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 39 G C -0.484 174.359 174.900 -0.095 0.000 0.979 39 G CA 0.271 45.370 45.100 -0.002 0.000 0.641 39 G HN 0.385 nan 8.290 nan 0.000 0.530 40 Y N 0.408 120.695 120.300 -0.022 0.000 2.524 40 Y HA 0.606 5.156 4.550 0.000 0.000 0.344 40 Y C -2.015 173.878 175.900 -0.012 0.000 1.012 40 Y CA -2.397 55.693 58.100 -0.017 0.000 1.068 40 Y CB 1.619 40.067 38.460 -0.020 0.000 1.249 40 Y HN -0.046 nan 8.280 nan 0.000 0.468 41 P HA 0.124 nan 4.420 nan 0.000 0.269 41 P C -0.631 176.655 177.300 -0.023 0.000 1.215 41 P CA -0.251 62.927 63.100 0.131 0.000 0.780 41 P CB 0.567 32.316 31.700 0.080 0.000 0.898 42 L N 1.331 122.510 121.223 -0.074 0.000 2.483 42 L HA 0.107 4.447 4.340 0.000 0.000 0.275 42 L C 1.053 177.873 176.870 -0.083 0.000 1.220 42 L CA 0.619 55.358 54.840 -0.169 0.000 0.833 42 L CB -0.155 41.821 42.059 -0.139 0.000 1.102 42 L HN 0.390 nan 8.230 nan 0.000 0.490 43 E N 1.249 121.392 120.200 -0.096 0.000 2.277 43 E HA 0.320 4.670 4.350 0.000 0.000 0.266 43 E C -0.967 175.602 176.600 -0.052 0.000 0.901 43 E CA -0.985 55.377 56.400 -0.064 0.000 0.782 43 E CB 1.610 31.266 29.700 -0.073 0.000 1.228 43 E HN 0.509 nan 8.360 nan 0.000 0.424 44 N N 1.258 119.938 118.700 -0.034 0.000 2.399 44 N HA -0.019 4.721 4.740 0.000 0.000 0.250 44 N C 0.650 176.139 175.510 -0.035 0.000 1.272 44 N CA 0.183 53.219 53.050 -0.022 0.000 0.928 44 N CB 0.534 39.016 38.487 -0.008 0.000 1.158 44 N HN 0.544 nan 8.380 nan 0.000 0.463 45 E N -0.002 120.188 120.200 -0.018 0.000 2.273 45 E HA -0.214 4.136 4.350 0.000 0.000 0.198 45 E C 0.275 176.839 176.600 -0.061 0.000 1.002 45 E CA 1.207 57.583 56.400 -0.040 0.000 0.828 45 E CB -0.036 29.698 29.700 0.057 0.000 0.747 45 E HN 0.563 nan 8.360 nan 0.000 0.491 46 D N -1.182 119.200 120.400 -0.031 0.000 2.340 46 D HA 0.040 4.680 4.640 0.000 0.000 0.220 46 D C 1.215 177.490 176.300 -0.042 0.000 1.039 46 D CA 0.662 54.643 54.000 -0.032 0.000 0.866 46 D CB 0.252 41.045 40.800 -0.012 0.000 0.913 46 D HN 0.159 nan 8.370 nan 0.000 0.523 47 G N 0.166 108.936 108.800 -0.050 0.000 2.157 47 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 47 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 47 G C 0.462 175.341 174.900 -0.036 0.000 0.979 47 G CA 0.533 45.602 45.100 -0.051 0.000 0.650 47 G HN 0.798 nan 8.290 nan 0.000 0.529 48 T N -0.956 113.582 114.554 -0.026 0.000 2.874 48 T HA 0.664 5.014 4.350 0.000 0.000 0.281 48 T C -2.437 172.253 174.700 -0.017 0.000 0.994 48 T CA -1.592 60.498 62.100 -0.017 0.000 1.015 48 T CB 2.232 71.094 68.868 -0.010 0.000 1.028 48 T HN 0.073 nan 8.240 nan 0.000 0.523 49 P HA 0.292 nan 4.420 nan 0.000 0.266 49 P C -0.186 177.113 177.300 -0.002 0.000 1.215 49 P CA -0.242 62.855 63.100 -0.005 0.000 0.763 49 P CB -0.097 31.606 31.700 0.005 0.000 0.806 50 A N 3.959 126.776 122.820 -0.005 0.000 2.425 50 A HA 0.380 4.700 4.320 0.000 0.000 0.242 50 A C 1.684 179.275 177.584 0.011 0.000 1.077 50 A CA 0.372 52.408 52.037 -0.000 0.000 0.781 50 A CB -0.127 18.869 19.000 -0.006 0.000 1.020 50 A HN 0.563 nan 8.150 nan 0.000 0.494 51 A N 1.455 124.282 122.820 0.011 0.000 1.872 51 A HA -0.027 4.293 4.320 0.000 0.000 0.214 51 A C 1.186 178.782 177.584 0.020 0.000 1.187 51 A CA 1.663 53.709 52.037 0.014 0.000 0.614 51 A CB -0.528 18.479 19.000 0.012 0.000 0.826 51 A HN 0.889 nan 8.150 nan 0.000 0.442 52 N N 0.003 118.716 118.700 0.022 0.000 2.439 52 N HA 0.239 4.979 4.740 0.000 0.000 0.249 52 N C 0.399 175.937 175.510 0.046 0.000 1.003 52 N CA -0.226 52.842 53.050 0.030 0.000 0.942 52 N CB 0.821 39.323 38.487 0.025 0.000 1.115 52 N HN 0.125 nan 8.380 nan 0.000 0.505 53 Q N 2.321 122.159 119.800 0.062 0.000 2.384 53 Q HA 0.269 4.609 4.340 0.000 0.000 0.207 53 Q C 0.508 176.590 176.000 0.136 0.000 0.904 53 Q CA 0.460 56.326 55.803 0.105 0.000 0.933 53 Q CB 0.322 29.122 28.738 0.103 0.000 1.077 53 Q HN 0.860 nan 8.270 nan 0.000 0.522 54 G N 1.714 110.571 108.800 0.094 0.000 2.663 54 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 54 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 54 G C -2.126 172.794 174.900 0.032 0.000 1.288 54 G CA -0.286 44.872 45.100 0.097 0.000 0.836 54 G HN 0.051 nan 8.290 nan 0.000 0.584 55 P HA 0.208 nan 4.420 nan 0.000 0.236 55 P C 0.265 177.401 177.300 -0.273 0.000 1.177 55 P CA 0.596 63.571 63.100 -0.209 0.000 0.773 55 P CB 0.086 31.570 31.700 -0.360 0.000 0.878 56 F N 3.077 123.023 119.950 -0.007 0.000 2.404 56 F HA 0.393 4.920 4.527 0.000 0.000 0.345 56 F C -1.573 174.161 175.800 -0.111 0.000 1.110 56 F CA -2.580 55.361 58.000 -0.098 0.000 1.130 56 F CB 0.304 39.169 39.000 -0.224 0.000 1.129 56 F HN -0.117 nan 8.300 nan 0.000 0.500 57 P HA 0.277 nan 4.420 nan 0.000 0.278 57 P C -0.642 176.627 177.300 -0.050 0.000 1.266 57 P CA -0.566 62.546 63.100 0.020 0.000 0.807 57 P CB 1.166 32.895 31.700 0.049 0.000 1.094 58 L N 2.029 123.228 121.223 -0.040 0.000 2.456 58 L HA 0.195 4.535 4.340 0.000 0.000 0.272 58 L C -1.443 175.389 176.870 -0.064 0.000 1.189 58 L CA -1.503 53.294 54.840 -0.072 0.000 0.846 58 L CB -0.209 41.837 42.059 -0.023 0.000 1.111 58 L HN 0.344 nan 8.230 nan 0.000 0.475 59 P HA 0.054 nan 4.420 nan 0.000 0.274 59 P C -0.986 176.297 177.300 -0.028 0.000 1.256 59 P CA -0.646 62.416 63.100 -0.063 0.000 0.795 59 P CB 0.612 32.256 31.700 -0.093 0.000 1.038 60 K N 1.579 121.973 120.400 -0.009 0.000 2.412 60 K HA 0.173 4.493 4.320 0.000 0.000 0.281 60 K C -2.001 174.588 176.600 -0.017 0.000 1.027 60 K CA -1.251 55.033 56.287 -0.005 0.000 0.989 60 K CB -0.589 31.914 32.500 0.006 0.000 0.935 60 K HN 0.282 nan 8.250 nan 0.000 0.475 61 P HA -0.039 nan 4.420 nan 0.000 0.267 61 P C -1.356 175.914 177.300 -0.050 0.000 1.200 61 P CA 0.110 63.196 63.100 -0.022 0.000 0.772 61 P CB 0.480 32.174 31.700 -0.010 0.000 0.855 62 K N 0.197 120.548 120.400 -0.081 0.000 2.281 62 K HA 0.714 5.034 4.320 0.000 0.000 0.242 62 K C -1.109 175.380 176.600 -0.186 0.000 0.971 62 K CA -0.705 55.481 56.287 -0.168 0.000 0.834 62 K CB 1.286 33.622 32.500 -0.273 0.000 1.181 62 K HN 0.212 nan 8.250 nan 0.000 0.435 63 T N 2.066 116.488 114.554 -0.220 0.000 2.824 63 T HA 0.420 4.770 4.350 0.000 0.000 0.282 63 T C -1.041 173.523 174.700 -0.226 0.000 0.993 63 T CA -0.528 61.484 62.100 -0.147 0.000 0.967 63 T CB 0.254 69.095 68.868 -0.045 0.000 0.960 63 T HN 0.362 nan 8.240 nan 0.000 0.441 64 F N 2.468 122.416 119.950 -0.003 0.000 2.411 64 F HA 0.475 5.002 4.527 0.000 0.000 0.350 64 F C 0.688 176.482 175.800 -0.009 0.000 1.114 64 F CA -1.073 56.923 58.000 -0.006 0.000 1.135 64 F CB 0.587 39.584 39.000 -0.005 0.000 1.120 64 F HN 0.355 nan 8.300 nan 0.000 0.495 65 I N 5.466 126.120 120.570 0.141 0.000 2.322 65 I HA 0.153 4.323 4.170 0.000 0.000 0.292 65 I C -0.310 175.846 176.117 0.065 0.000 1.060 65 I CA -0.260 61.084 61.300 0.074 0.000 1.309 65 I CB 0.329 38.345 38.000 0.026 0.000 1.415 65 I HN 0.375 nan 8.210 nan 0.000 0.492 66 L N 8.624 129.876 121.223 0.048 0.000 2.371 66 L HA 0.399 4.739 4.340 0.000 0.000 0.272 66 L C -1.860 174.984 176.870 -0.045 0.000 1.124 66 L CA -1.791 53.057 54.840 0.013 0.000 0.816 66 L CB 0.083 42.156 42.059 0.023 0.000 1.129 66 L HN 0.366 nan 8.230 nan 0.000 0.448 67 P HA 0.050 nan 4.420 nan 0.000 0.275 67 P C -0.519 176.614 177.300 -0.279 0.000 1.266 67 P CA -0.155 62.745 63.100 -0.333 0.000 0.793 67 P CB 0.269 31.611 31.700 -0.596 0.000 1.074 68 H N -1.013 118.049 119.070 -0.013 0.000 2.741 68 H HA -0.178 4.378 4.556 0.000 0.000 0.305 68 H C 1.159 176.482 175.328 -0.008 0.000 1.169 68 H CA 1.121 57.159 56.048 -0.017 0.000 1.144 68 H CB -2.400 27.348 29.762 -0.023 0.000 1.397 68 H HN 0.952 nan 8.280 nan 0.000 0.409 69 G N 0.171 108.999 108.800 0.047 0.000 2.179 69 G HA2 -0.395 3.565 3.960 0.000 0.000 0.257 69 G HA3 -0.395 3.565 3.960 0.000 0.000 0.257 69 G C 1.151 176.075 174.900 0.041 0.000 1.010 69 G CA 0.525 45.647 45.100 0.037 0.000 0.736 69 G HN 0.541 nan 8.290 nan 0.000 0.513 70 R N 0.084 120.610 120.500 0.044 0.000 2.317 70 R HA 0.379 4.720 4.340 0.000 0.000 0.208 70 R C 1.556 177.877 176.300 0.035 0.000 0.914 70 R CA 1.041 57.168 56.100 0.046 0.000 1.060 70 R CB 0.069 30.405 30.300 0.060 0.000 1.015 70 R HN 1.507 nan 8.270 nan 0.000 0.498 71 G N 0.440 109.258 108.800 0.029 0.000 2.447 71 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 71 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 71 G C -0.201 174.722 174.900 0.039 0.000 1.261 71 G CA -0.346 44.773 45.100 0.031 0.000 1.000 71 G HN 0.215 nan 8.290 nan 0.000 0.515 72 T N -2.447 112.135 114.554 0.048 0.000 2.919 72 T HA 0.809 5.159 4.350 0.000 0.000 0.282 72 T C -0.683 174.069 174.700 0.087 0.000 1.020 72 T CA -0.103 62.040 62.100 0.073 0.000 0.994 72 T CB 2.020 70.925 68.868 0.061 0.000 1.180 72 T HN 1.991 nan 8.240 nan 0.000 0.566 73 L N 0.618 121.930 121.223 0.148 0.000 2.438 73 L HA 0.676 5.016 4.340 0.000 0.000 0.270 73 L C -0.903 176.090 176.870 0.205 0.000 0.972 73 L CA -0.129 54.807 54.840 0.160 0.000 0.831 73 L CB 2.105 44.264 42.059 0.165 0.000 1.273 73 L HN 0.936 nan 8.230 nan 0.000 0.405 74 T N 4.963 119.592 114.554 0.125 0.000 2.792 74 T HA 0.741 5.091 4.350 0.000 0.000 0.280 74 T C -0.845 173.908 174.700 0.089 0.000 0.990 74 T CA -0.391 61.762 62.100 0.089 0.000 0.960 74 T CB 1.276 70.170 68.868 0.044 0.000 0.939 74 T HN 0.625 nan 8.240 nan 0.000 0.439 75 V N 1.798 121.766 119.914 0.091 0.000 2.760 75 V HA 0.771 4.891 4.120 0.000 0.000 0.309 75 V C -2.993 173.124 176.094 0.039 0.000 1.077 75 V CA -3.101 59.248 62.300 0.083 0.000 0.910 75 V CB 1.908 33.812 31.823 0.136 0.000 1.008 75 V HN 0.511 nan 8.190 nan 0.000 0.424 76 P HA 0.576 nan 4.420 nan 0.000 0.274 76 P C 0.078 177.399 177.300 0.036 0.000 1.231 76 P CA 0.490 63.611 63.100 0.036 0.000 0.790 76 P CB 1.398 33.114 31.700 0.026 0.000 0.951 77 G N 0.746 109.571 108.800 0.041 0.000 2.727 77 G HA2 0.552 4.512 3.960 0.000 0.000 0.289 77 G HA3 0.552 4.512 3.960 0.000 0.000 0.289 77 G C -3.041 171.878 174.900 0.031 0.000 1.418 77 G CA -1.500 43.620 45.100 0.034 0.000 0.818 77 G HN 0.215 nan 8.290 nan 0.000 0.486 78 P HA 0.110 nan 4.420 nan 0.000 0.255 78 P C -0.429 176.880 177.300 0.016 0.000 1.173 78 P CA 0.532 63.643 63.100 0.019 0.000 0.780 78 P CB 0.358 32.067 31.700 0.015 0.000 0.758 79 E N 1.794 122.001 120.200 0.012 0.000 2.283 79 E HA 0.414 4.764 4.350 0.000 0.000 0.278 79 E C -0.099 176.495 176.600 -0.009 0.000 1.027 79 E CA -0.052 56.349 56.400 0.003 0.000 0.843 79 E CB 1.623 31.322 29.700 -0.001 0.000 1.062 79 E HN 0.245 nan 8.360 nan 0.000 0.401 80 S N 1.919 117.611 115.700 -0.014 0.000 2.535 80 S HA 0.138 4.608 4.470 0.000 0.000 0.272 80 S C 0.322 174.903 174.600 -0.033 0.000 1.149 80 S CA -0.576 57.611 58.200 -0.023 0.000 0.888 80 S CB 1.130 64.323 63.200 -0.012 0.000 1.110 80 S HN 0.322 nan 8.310 nan 0.000 0.463 81 E N 1.568 121.735 120.200 -0.054 0.000 2.204 81 E HA -0.030 4.320 4.350 0.000 0.000 0.194 81 E C -0.212 176.348 176.600 -0.067 0.000 0.989 81 E CA 0.903 57.254 56.400 -0.081 0.000 0.824 81 E CB -0.249 29.380 29.700 -0.118 0.000 0.756 81 E HN 0.793 nan 8.360 nan 0.000 0.477 82 D N 0.347 120.724 120.400 -0.038 0.000 2.811 82 D HA -0.218 4.422 4.640 0.000 0.000 0.231 82 D C -0.146 176.150 176.300 -0.006 0.000 1.157 82 D CA 1.254 55.249 54.000 -0.008 0.000 0.716 82 D CB -1.264 39.548 40.800 0.021 0.000 1.077 82 D HN 0.422 nan 8.370 nan 0.000 0.428 83 R N -2.346 118.119 120.500 -0.057 0.000 2.739 83 R HA 0.593 4.933 4.340 0.000 0.000 0.266 83 R C -3.252 172.985 176.300 -0.105 0.000 1.044 83 R CA -1.413 54.643 56.100 -0.073 0.000 0.885 83 R CB 0.551 30.720 30.300 -0.218 0.000 1.260 83 R HN -0.235 nan 8.270 nan 0.000 0.477 84 P HA 0.323 nan 4.420 nan 0.000 0.278 84 P C -0.607 176.629 177.300 -0.107 0.000 1.238 84 P CA -0.552 62.509 63.100 -0.066 0.000 0.794 84 P CB 0.642 32.329 31.700 -0.023 0.000 0.955 85 I N 1.792 122.302 120.570 -0.100 0.000 2.371 85 I HA 0.216 4.386 4.170 0.000 0.000 0.282 85 I C 0.658 176.733 176.117 -0.072 0.000 1.031 85 I CA -1.256 59.976 61.300 -0.113 0.000 1.180 85 I CB 0.498 38.420 38.000 -0.131 0.000 1.336 85 I HN 0.394 nan 8.210 nan 0.000 0.467 86 A N 8.400 131.186 122.820 -0.057 0.000 3.052 86 A HA 0.470 4.790 4.320 0.000 0.000 0.266 86 A C 0.085 177.654 177.584 -0.025 0.000 1.855 86 A CA 0.261 52.279 52.037 -0.032 0.000 1.473 86 A CB -0.501 18.485 19.000 -0.023 0.000 1.038 86 A HN 0.673 nan 8.150 nan 0.000 0.619 87 L N 0.055 121.268 121.223 -0.018 0.000 2.415 87 L HA 0.829 5.169 4.340 0.000 0.000 0.256 87 L C -0.082 176.808 176.870 0.033 0.000 1.010 87 L CA -0.705 54.144 54.840 0.015 0.000 0.826 87 L CB 2.376 44.444 42.059 0.016 0.000 1.405 87 L HN 0.440 nan 8.230 nan 0.000 0.410 88 A N 1.488 124.354 122.820 0.077 0.000 2.539 88 A HA 0.663 4.983 4.320 0.000 0.000 0.296 88 A C -0.968 176.701 177.584 0.143 0.000 1.073 88 A CA -0.688 51.400 52.037 0.086 0.000 0.700 88 A CB 1.861 20.885 19.000 0.040 0.000 1.296 88 A HN 0.728 nan 8.150 nan 0.000 0.405 89 R N 0.317 120.911 120.500 0.157 0.000 2.623 89 R HA 0.231 4.571 4.340 0.000 0.000 0.271 89 R C 0.989 177.285 176.300 -0.006 0.000 1.043 89 R CA 1.032 57.198 56.100 0.111 0.000 1.083 89 R CB 0.432 30.790 30.300 0.097 0.000 0.974 89 R HN 0.871 nan 8.270 nan 0.000 0.436 90 T N -1.440 113.065 114.554 -0.082 0.000 3.054 90 T HA 0.378 4.728 4.350 0.000 0.000 0.255 90 T C 0.252 174.851 174.700 -0.168 0.000 1.035 90 T CA -0.084 61.957 62.100 -0.098 0.000 0.941 90 T CB 0.665 69.480 68.868 -0.089 0.000 1.026 90 T HN 0.530 nan 8.240 nan 0.000 0.533 91 A N 0.904 123.611 122.820 -0.188 0.000 2.527 91 A HA 0.718 5.038 4.320 0.000 0.000 0.293 91 A C 0.748 178.243 177.584 -0.147 0.000 1.117 91 A CA -0.293 51.562 52.037 -0.303 0.000 0.723 91 A CB 1.351 19.931 19.000 -0.700 0.000 1.313 91 A HN 0.630 nan 8.150 nan 0.000 0.411 92 V N -1.058 118.769 119.914 -0.145 0.000 3.649 92 V HA 0.346 4.466 4.120 0.000 0.000 0.275 92 V C 0.514 176.607 176.094 -0.002 0.000 1.281 92 V CA 1.164 63.430 62.300 -0.057 0.000 1.143 92 V CB -1.396 30.393 31.823 -0.056 0.000 0.892 92 V HN 1.282 nan 8.190 nan 0.000 0.441 93 S N -1.352 114.368 115.700 0.035 0.000 2.697 93 S HA 0.560 5.030 4.470 0.000 0.000 0.289 93 S C -0.610 174.131 174.600 0.236 0.000 1.149 93 S CA -0.835 57.441 58.200 0.127 0.000 0.850 93 S CB 1.820 65.103 63.200 0.140 0.000 1.151 93 S HN 0.291 nan 8.310 nan 0.000 0.491 94 E N -0.146 120.161 120.200 0.178 0.000 2.383 94 E HA 0.427 4.777 4.350 0.000 0.000 0.264 94 E C 1.005 177.662 176.600 0.096 0.000 1.050 94 E CA 1.096 57.578 56.400 0.138 0.000 0.896 94 E CB 0.872 30.613 29.700 0.067 0.000 0.982 94 E HN 1.286 nan 8.360 nan 0.000 0.424 95 G N 1.996 110.810 108.800 0.024 0.000 2.184 95 G HA2 -0.224 3.736 3.960 0.000 0.000 0.206 95 G HA3 -0.224 3.736 3.960 0.000 0.000 0.206 95 G C -0.174 174.475 174.900 -0.418 0.000 0.995 95 G CA -0.389 44.587 45.100 -0.207 0.000 0.651 95 G HN 0.340 nan 8.290 nan 0.000 0.511 96 F N 1.075 120.969 119.950 -0.094 0.000 2.450 96 F HA 0.676 5.203 4.527 -0.000 0.000 0.328 96 F C -1.556 174.048 175.800 -0.325 0.000 1.068 96 F CA -2.511 55.394 58.000 -0.158 0.000 1.007 96 F CB 0.643 39.554 39.000 -0.148 0.000 1.251 96 F HN -0.179 nan 8.300 nan 0.000 0.492 97 P HA 0.091 nan 4.420 nan 0.000 0.271 97 P C -1.188 175.876 177.300 -0.392 0.000 1.233 97 P CA 0.018 63.037 63.100 -0.135 0.000 0.789 97 P CB 0.363 32.062 31.700 -0.002 0.000 0.951 98 H N -0.221 118.881 119.070 0.053 0.000 2.646 98 H HA 0.492 5.048 4.556 0.000 0.000 0.328 98 H C -0.318 175.027 175.328 0.030 0.000 0.998 98 H CA -0.779 55.289 56.048 0.035 0.000 1.225 98 H CB 1.454 31.228 29.762 0.019 0.000 1.457 98 H HN 0.433 nan 8.280 nan 0.000 0.505 99 A N 5.487 128.360 122.820 0.088 0.000 2.401 99 A HA 0.347 4.667 4.320 0.000 0.000 0.259 99 A C -2.294 175.320 177.584 0.049 0.000 1.103 99 A CA -1.425 50.647 52.037 0.058 0.000 0.789 99 A CB -0.018 18.998 19.000 0.027 0.000 1.035 99 A HN 0.375 nan 8.150 nan 0.000 0.491 100 P HA 0.031 nan 4.420 nan 0.000 0.264 100 P C 0.988 178.279 177.300 -0.015 0.000 1.183 100 P CA 0.594 63.687 63.100 -0.011 0.000 0.763 100 P CB 0.608 32.266 31.700 -0.071 0.000 0.807 101 T N -0.436 114.108 114.554 -0.017 0.000 3.065 101 T HA 0.319 4.669 4.350 0.000 0.000 0.252 101 T C 0.936 175.623 174.700 -0.021 0.000 1.099 101 T CA 0.578 62.670 62.100 -0.013 0.000 1.063 101 T CB -0.071 68.792 68.868 -0.007 0.000 0.948 101 T HN 0.447 nan 8.240 nan 0.000 0.506 102 G N 0.450 109.230 108.800 -0.035 0.000 3.187 102 G HA2 0.430 4.390 3.960 0.000 0.000 0.175 102 G HA3 0.430 4.390 3.960 0.000 0.000 0.175 102 G C -1.698 173.159 174.900 -0.071 0.000 1.112 102 G CA -0.406 44.671 45.100 -0.038 0.000 0.821 102 G HN 0.185 nan 8.290 nan 0.000 0.636 103 D N 1.357 121.714 120.400 -0.071 0.000 2.339 103 D HA 0.322 4.962 4.640 0.000 0.000 0.241 103 D C -1.154 175.041 176.300 -0.174 0.000 1.183 103 D CA -2.047 51.881 54.000 -0.119 0.000 0.859 103 D CB 1.943 42.704 40.800 -0.065 0.000 1.067 103 D HN -0.049 nan 8.370 nan 0.000 0.484 104 P HA -0.123 nan 4.420 nan 0.000 0.220 104 P C 1.677 178.819 177.300 -0.265 0.000 1.148 104 P CA 0.873 63.738 63.100 -0.391 0.000 0.803 104 P CB 0.289 31.481 31.700 -0.847 0.000 0.782 105 M N -0.455 118.973 119.600 -0.287 0.000 2.132 105 M HA -0.099 4.381 4.480 0.000 0.000 0.263 105 M C 2.099 178.463 176.300 0.106 0.000 1.065 105 M CA 1.857 57.081 55.300 -0.127 0.000 1.122 105 M CB -0.532 31.911 32.600 -0.261 0.000 1.365 105 M HN -0.058 nan 8.290 nan 0.000 0.411 106 K N -0.046 120.410 120.400 0.094 0.000 2.116 106 K HA -0.087 4.233 4.320 0.000 0.000 0.203 106 K C 1.201 177.892 176.600 0.151 0.000 1.052 106 K CA 0.911 57.285 56.287 0.147 0.000 0.952 106 K CB -0.034 32.517 32.500 0.085 0.000 0.729 106 K HN 0.218 nan 8.250 nan 0.000 0.446 107 D N -0.042 120.412 120.400 0.090 0.000 2.323 107 D HA 0.010 4.650 4.640 0.000 0.000 0.209 107 D C 0.601 176.981 176.300 0.133 0.000 0.973 107 D CA 0.699 54.754 54.000 0.092 0.000 0.874 107 D CB 0.203 41.012 40.800 0.014 0.000 0.930 107 D HN 0.338 nan 8.370 nan 0.000 0.521 108 G N 0.949 109.852 108.800 0.171 0.000 2.353 108 G HA2 -0.119 3.841 3.960 0.000 0.000 0.294 108 G HA3 -0.119 3.841 3.960 0.000 0.000 0.294 108 G C 0.257 175.151 174.900 -0.010 0.000 1.077 108 G CA 0.488 45.714 45.100 0.210 0.000 1.098 108 G HN 0.436 nan 8.290 nan 0.000 0.511 109 V N -2.216 117.708 119.914 0.016 0.000 3.158 109 V HA 1.024 5.144 4.120 0.000 0.000 0.311 109 V C 1.541 177.693 176.094 0.096 0.000 1.181 109 V CA 0.161 62.460 62.300 -0.002 0.000 1.054 109 V CB 1.267 33.077 31.823 -0.022 0.000 1.085 109 V HN 2.383 nan 8.190 nan 0.000 0.446 110 G N 1.205 110.060 108.800 0.092 0.000 2.582 110 G HA2 -0.196 3.764 3.960 0.000 0.000 0.288 110 G HA3 -0.196 3.764 3.960 0.000 0.000 0.288 110 G C -1.186 173.773 174.900 0.097 0.000 1.247 110 G CA 0.435 45.618 45.100 0.139 0.000 0.972 110 G HN 1.012 nan 8.290 nan 0.000 0.557 111 P HA 0.241 nan 4.420 nan 0.000 0.242 111 P C 1.057 178.399 177.300 0.070 0.000 1.197 111 P CA 1.667 64.775 63.100 0.013 0.000 0.765 111 P CB -0.094 31.548 31.700 -0.097 0.000 0.936 112 A N -0.639 122.280 122.820 0.165 0.000 2.337 112 A HA 0.212 4.532 4.320 0.000 0.000 0.227 112 A C 1.019 178.709 177.584 0.177 0.000 1.259 112 A CA -0.017 52.116 52.037 0.161 0.000 0.870 112 A CB -0.646 18.454 19.000 0.166 0.000 0.927 112 A HN 0.097 nan 8.150 nan 0.000 0.497 113 S N 1.307 117.072 115.700 0.108 0.000 2.579 113 S HA 0.348 4.818 4.470 0.000 0.000 0.275 113 S C -0.145 174.543 174.600 0.146 0.000 1.345 113 S CA -0.058 58.163 58.200 0.035 0.000 1.031 113 S CB 0.180 63.355 63.200 -0.042 0.000 0.892 113 S HN 0.652 nan 8.310 nan 0.000 0.529 114 W N 0.205 121.521 121.300 0.027 0.000 2.962 114 W HA 0.722 5.382 4.660 0.000 0.000 0.341 114 W C -1.654 174.871 176.519 0.010 0.000 1.155 114 W CA -1.112 56.245 57.345 0.021 0.000 1.165 114 W CB 0.065 29.539 29.460 0.023 0.000 1.435 114 W HN 0.245 nan 8.180 nan 0.000 0.546 115 V N 2.140 122.224 119.914 0.283 0.000 2.713 115 V HA 0.523 4.643 4.120 0.000 0.000 0.307 115 V C 0.620 176.938 176.094 0.373 0.000 1.052 115 V CA -0.734 61.662 62.300 0.161 0.000 0.967 115 V CB 1.323 33.201 31.823 0.091 0.000 1.019 115 V HN 0.717 nan 8.190 nan 0.000 0.459 116 A N 4.055 127.025 122.820 0.251 0.000 3.118 116 A HA 0.323 4.643 4.320 0.000 0.000 0.256 116 A C 0.735 178.423 177.584 0.174 0.000 1.667 116 A CA -0.336 51.896 52.037 0.325 0.000 1.338 116 A CB -0.716 18.426 19.000 0.238 0.000 1.127 116 A HN 0.809 nan 8.150 nan 0.000 0.634 117 R N 0.364 120.957 120.500 0.156 0.000 2.827 117 R HA 0.164 4.504 4.340 0.000 0.000 0.269 117 R C 0.199 176.540 176.300 0.068 0.000 1.048 117 R CA -0.423 55.730 56.100 0.088 0.000 1.173 117 R CB 0.539 30.884 30.300 0.075 0.000 1.070 117 R HN 0.551 nan 8.270 nan 0.000 0.498 118 R N 1.175 121.702 120.500 0.046 0.000 2.537 118 R HA -0.134 4.206 4.340 0.000 0.000 0.281 118 R C 0.007 176.320 176.300 0.021 0.000 0.988 118 R CA 0.390 56.510 56.100 0.033 0.000 1.077 118 R CB 0.172 30.489 30.300 0.028 0.000 0.932 118 R HN 0.498 nan 8.270 nan 0.000 0.409 119 D N 4.338 124.746 120.400 0.012 0.000 3.032 119 D HA 0.135 4.775 4.640 0.000 0.000 0.241 119 D C -0.671 175.628 176.300 -0.003 0.000 1.196 119 D CA 0.258 54.254 54.000 -0.008 0.000 0.927 119 D CB -0.239 40.552 40.800 -0.015 0.000 1.129 119 D HN 0.265 nan 8.370 nan 0.000 0.458 120 L N 0.405 121.632 121.223 0.007 0.000 2.327 120 L HA 0.573 4.913 4.340 0.000 0.000 0.258 120 L C -2.314 174.566 176.870 0.017 0.000 1.024 120 L CA -2.320 52.526 54.840 0.011 0.000 0.825 120 L CB 2.468 44.537 42.059 0.017 0.000 1.386 120 L HN -0.134 nan 8.230 nan 0.000 0.417 121 P HA 0.110 nan 4.420 nan 0.000 0.277 121 P C -1.021 176.301 177.300 0.037 0.000 1.240 121 P CA -0.440 62.681 63.100 0.035 0.000 0.798 121 P CB 0.656 32.380 31.700 0.040 0.000 0.979 122 E N 1.530 121.759 120.200 0.049 0.000 2.415 122 E HA 0.132 4.482 4.350 0.000 0.000 0.263 122 E C -0.627 175.997 176.600 0.040 0.000 0.995 122 E CA -0.135 56.295 56.400 0.050 0.000 0.915 122 E CB 0.092 29.827 29.700 0.058 0.000 0.951 122 E HN 0.336 nan 8.360 nan 0.000 0.449 123 L N 3.611 124.855 121.223 0.035 0.000 2.334 123 L HA 0.329 4.669 4.340 0.000 0.000 0.272 123 L C 0.228 177.119 176.870 0.035 0.000 1.020 123 L CA -1.130 53.700 54.840 -0.016 0.000 0.812 123 L CB 1.288 43.259 42.059 -0.146 0.000 1.264 123 L HN 0.687 nan 8.230 nan 0.000 0.439 124 D N 0.502 120.918 120.400 0.028 0.000 2.478 124 D HA 0.134 4.774 4.640 0.000 0.000 0.274 124 D C 1.236 177.618 176.300 0.138 0.000 1.234 124 D CA -0.198 53.860 54.000 0.096 0.000 1.069 124 D CB 0.482 41.360 40.800 0.131 0.000 1.113 124 D HN 0.538 nan 8.370 nan 0.000 0.571 125 G N -1.567 107.321 108.800 0.146 0.000 2.450 125 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 125 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 125 G C 0.867 175.753 174.900 -0.023 0.000 1.130 125 G CA 0.963 46.104 45.100 0.068 0.000 0.760 125 G HN 0.625 nan 8.290 nan 0.000 0.557 126 H N -0.838 118.269 119.070 0.063 0.000 2.505 126 H HA 0.398 4.954 4.556 0.000 0.000 0.289 126 H C 1.811 176.944 175.328 -0.325 0.000 1.052 126 H CA 0.114 56.145 56.048 -0.028 0.000 1.156 126 H CB 0.351 30.146 29.762 0.055 0.000 1.507 126 H HN 0.348 nan 8.280 nan 0.000 0.548 127 G N 0.539 109.076 108.800 -0.438 0.000 2.148 127 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 127 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 127 G C -0.198 174.375 174.900 -0.545 0.000 0.981 127 G CA -0.125 44.474 45.100 -0.835 0.000 0.670 127 G HN 0.447 nan 8.290 nan 0.000 0.528 128 H N 0.195 119.194 119.070 -0.120 0.000 2.502 128 H HA 0.358 4.914 4.556 0.000 0.000 0.338 128 H C 0.546 175.834 175.328 -0.066 0.000 1.155 128 H CA -0.949 55.056 56.048 -0.071 0.000 1.237 128 H CB 0.789 30.531 29.762 -0.035 0.000 1.534 128 H HN 0.116 nan 8.280 nan 0.000 0.523 129 N N 1.703 120.452 118.700 0.082 0.000 2.359 129 N HA -0.096 4.644 4.740 0.000 0.000 0.261 129 N C 1.324 176.851 175.510 0.028 0.000 1.267 129 N CA 0.307 53.376 53.050 0.032 0.000 0.864 129 N CB 0.969 39.464 38.487 0.013 0.000 1.063 129 N HN 0.611 nan 8.380 nan 0.000 0.474 130 K N 2.380 122.801 120.400 0.036 0.000 2.097 130 K HA 0.057 4.377 4.320 0.000 0.000 0.205 130 K C 0.083 176.691 176.600 0.014 0.000 1.050 130 K CA 0.914 57.221 56.287 0.034 0.000 0.938 130 K CB 0.214 32.746 32.500 0.053 0.000 0.718 130 K HN 0.530 nan 8.250 nan 0.000 0.442 131 I N 1.845 122.446 120.570 0.052 0.000 2.406 131 I HA 0.262 4.432 4.170 0.000 0.000 0.290 131 I C -0.868 175.252 176.117 0.004 0.000 0.999 131 I CA -0.792 60.565 61.300 0.094 0.000 1.124 131 I CB 1.938 40.104 38.000 0.277 0.000 1.289 131 I HN -0.033 nan 8.210 nan 0.000 0.441 132 K N 6.598 126.891 120.400 -0.179 0.000 2.508 132 K HA 0.503 4.823 4.320 0.000 0.000 0.260 132 K C -2.797 173.329 176.600 -0.790 0.000 0.949 132 K CA -1.838 54.155 56.287 -0.489 0.000 0.834 132 K CB 2.452 34.721 32.500 -0.385 0.000 1.365 132 K HN 0.214 nan 8.250 nan 0.000 0.437 133 P HA -0.013 nan 4.420 nan 0.000 0.268 133 P C 0.241 177.221 177.300 -0.534 0.000 1.205 133 P CA 0.080 62.413 63.100 -1.278 0.000 0.771 133 P CB 0.686 31.694 31.700 -1.153 0.000 0.858 134 M N 3.081 122.506 119.600 -0.292 0.000 2.279 134 M HA -0.180 4.300 4.480 0.000 0.000 0.264 134 M C 2.046 178.298 176.300 -0.081 0.000 1.062 134 M CA 1.770 56.992 55.300 -0.130 0.000 1.099 134 M CB -0.306 32.290 32.600 -0.006 0.000 1.394 134 M HN 0.308 nan 8.290 nan 0.000 0.426 135 K N -0.001 120.336 120.400 -0.106 0.000 2.147 135 K HA -0.114 4.206 4.320 0.000 0.000 0.205 135 K C 1.278 177.825 176.600 -0.089 0.000 1.049 135 K CA 1.641 57.887 56.287 -0.069 0.000 0.936 135 K CB -0.280 32.184 32.500 -0.061 0.000 0.722 135 K HN 0.352 nan 8.250 nan 0.000 0.446 136 A N 0.508 123.235 122.820 -0.156 0.000 2.345 136 A HA 0.411 4.731 4.320 0.000 0.000 0.225 136 A C 0.668 178.173 177.584 -0.132 0.000 1.243 136 A CA 0.135 52.083 52.037 -0.149 0.000 0.875 136 A CB 0.137 19.015 19.000 -0.204 0.000 0.929 136 A HN 0.375 nan 8.150 nan 0.000 0.502 137 A N 0.781 123.538 122.820 -0.105 0.000 2.540 137 A HA 0.654 4.974 4.320 0.000 0.000 0.340 137 A C 0.631 178.307 177.584 0.154 0.000 1.424 137 A CA 0.062 52.064 52.037 -0.058 0.000 0.940 137 A CB -0.582 18.263 19.000 -0.259 0.000 1.149 137 A HN 1.221 nan 8.150 nan 0.000 0.505 138 A N 1.666 124.546 122.820 0.100 0.000 2.583 138 A HA 0.395 4.715 4.320 0.000 0.000 0.249 138 A C 1.718 179.400 177.584 0.164 0.000 1.035 138 A CA 1.170 53.264 52.037 0.096 0.000 0.777 138 A CB -0.691 18.329 19.000 0.032 0.000 0.942 138 A HN 2.627 nan 8.150 nan 0.000 0.516 139 G N 1.582 110.442 108.800 0.100 0.000 2.205 139 G HA2 -0.265 3.695 3.960 0.000 0.000 0.261 139 G HA3 -0.265 3.695 3.960 0.000 0.000 0.261 139 G C 0.053 174.953 174.900 -0.000 0.000 0.980 139 G CA 0.417 45.535 45.100 0.029 0.000 0.632 139 G HN 0.745 nan 8.290 nan 0.000 0.533 140 F N 3.127 123.112 119.950 0.060 0.000 2.443 140 F HA 0.614 5.141 4.527 -0.000 0.000 0.353 140 F C 1.218 177.078 175.800 0.100 0.000 1.101 140 F CA 0.478 58.487 58.000 0.015 0.000 1.226 140 F CB 0.724 39.700 39.000 -0.040 0.000 1.140 140 F HN 0.436 nan 8.300 nan 0.000 0.557 141 H N -0.034 119.094 119.070 0.098 0.000 3.014 141 H HA 0.429 4.985 4.556 0.000 0.000 0.337 141 H C -1.498 173.871 175.328 0.068 0.000 1.320 141 H CA -1.183 54.905 56.048 0.067 0.000 1.128 141 H CB 0.413 30.184 29.762 0.015 0.000 1.862 141 H HN 0.260 nan 8.280 nan 0.000 0.536 142 V N 2.358 122.357 119.914 0.142 0.000 2.529 142 V HA 0.003 4.123 4.120 0.000 0.000 0.292 142 V C 1.296 177.469 176.094 0.132 0.000 1.028 142 V CA 1.028 63.377 62.300 0.083 0.000 1.074 142 V CB 0.981 32.860 31.823 0.092 0.000 0.958 142 V HN 0.918 nan 8.190 nan 0.000 0.481 143 S N 2.565 118.286 115.700 0.035 0.000 2.520 143 S HA 0.656 5.126 4.470 0.000 0.000 0.219 143 S C 0.381 175.013 174.600 0.053 0.000 1.028 143 S CA 0.299 58.537 58.200 0.064 0.000 0.921 143 S CB 0.666 63.843 63.200 -0.039 0.000 0.844 143 S HN 1.324 nan 8.310 nan 0.000 0.495 144 A N -0.217 122.626 122.820 0.039 0.000 2.590 144 A HA 0.731 5.051 4.320 0.000 0.000 0.294 144 A C 0.106 177.709 177.584 0.031 0.000 1.046 144 A CA -0.172 51.885 52.037 0.033 0.000 0.684 144 A CB 0.454 19.468 19.000 0.023 0.000 1.279 144 A HN 1.779 nan 8.150 nan 0.000 0.415 145 G N 0.169 108.987 108.800 0.030 0.000 2.663 145 G HA2 0.395 4.355 3.960 0.000 0.000 0.686 145 G HA3 0.395 4.355 3.960 0.000 0.000 0.686 145 G C -0.450 174.470 174.900 0.034 0.000 1.288 145 G CA -0.054 45.063 45.100 0.029 0.000 0.836 145 G HN 1.928 nan 8.290 nan 0.000 0.584 146 K N 0.462 120.882 120.400 0.033 0.000 2.416 146 K HA 0.315 4.635 4.320 0.000 0.000 0.283 146 K C 0.591 177.216 176.600 0.043 0.000 1.037 146 K CA -0.219 56.090 56.287 0.035 0.000 0.995 146 K CB 0.462 32.982 32.500 0.034 0.000 0.938 146 K HN 0.658 nan 8.250 nan 0.000 0.475 147 N N 5.941 124.668 118.700 0.045 0.000 2.431 147 N HA 0.082 4.822 4.740 0.000 0.000 0.265 147 N C -1.915 173.627 175.510 0.052 0.000 1.184 147 N CA -1.969 51.113 53.050 0.053 0.000 0.943 147 N CB 0.967 39.486 38.487 0.055 0.000 1.080 147 N HN 0.472 nan 8.380 nan 0.000 0.477 148 P HA 0.072 nan 4.420 nan 0.000 0.241 148 P C 0.316 177.653 177.300 0.062 0.000 1.191 148 P CA 0.329 63.465 63.100 0.061 0.000 0.771 148 P CB 0.282 32.023 31.700 0.068 0.000 0.929 149 I N 0.422 121.031 120.570 0.065 0.000 2.598 149 I HA 0.162 4.332 4.170 0.000 0.000 0.284 149 I C 1.657 177.805 176.117 0.051 0.000 1.140 149 I CA 1.260 62.599 61.300 0.065 0.000 1.420 149 I CB -0.245 37.795 38.000 0.067 0.000 1.387 149 I HN 0.166 nan 8.210 nan 0.000 0.553 150 G N 5.185 114.014 108.800 0.047 0.000 2.232 150 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 150 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 150 G C 0.260 175.179 174.900 0.032 0.000 0.996 150 G CA -0.632 44.490 45.100 0.036 0.000 0.626 150 G HN 0.442 nan 8.290 nan 0.000 0.509 151 L N 3.386 124.632 121.223 0.038 0.000 2.453 151 L HA 0.300 4.640 4.340 0.000 0.000 0.272 151 L C -1.282 175.605 176.870 0.029 0.000 1.182 151 L CA -1.471 53.390 54.840 0.035 0.000 0.858 151 L CB 0.429 42.514 42.059 0.044 0.000 1.120 151 L HN 0.093 nan 8.230 nan 0.000 0.474 152 P HA 0.088 nan 4.420 nan 0.000 0.275 152 P C -0.839 176.466 177.300 0.008 0.000 1.228 152 P CA -0.237 62.864 63.100 0.002 0.000 0.786 152 P CB 1.271 32.969 31.700 -0.003 0.000 0.927 153 V N 4.213 124.112 119.914 -0.025 0.000 2.370 153 V HA 0.389 4.509 4.120 0.000 0.000 0.283 153 V C 0.757 176.790 176.094 -0.102 0.000 1.023 153 V CA -0.533 61.753 62.300 -0.024 0.000 0.857 153 V CB 1.051 32.877 31.823 0.004 0.000 0.985 153 V HN 0.518 nan 8.190 nan 0.000 0.443 154 R N 2.607 123.089 120.500 -0.030 0.000 2.393 154 R HA 0.660 5.000 4.340 0.000 0.000 0.310 154 R C 0.337 176.582 176.300 -0.092 0.000 0.968 154 R CA -0.273 55.809 56.100 -0.031 0.000 0.867 154 R CB 1.706 32.088 30.300 0.137 0.000 1.124 154 R HN 0.900 nan 8.270 nan 0.000 0.450 155 G N 0.712 109.473 108.800 -0.064 0.000 2.547 155 G HA2 0.130 4.090 3.960 0.000 0.000 0.291 155 G HA3 0.130 4.090 3.960 0.000 0.000 0.291 155 G C 0.939 175.835 174.900 -0.007 0.000 1.211 155 G CA -0.518 44.606 45.100 0.040 0.000 0.950 155 G HN 0.949 nan 8.290 nan 0.000 0.504 156 C N -0.768 118.549 119.300 0.028 0.000 2.491 156 C HA 0.074 4.534 4.460 0.000 0.000 0.277 156 C C 1.588 176.645 174.990 0.111 0.000 1.455 156 C CA 0.536 59.614 59.018 0.099 0.000 1.758 156 C CB -0.973 26.817 27.740 0.083 0.000 1.745 156 C HN 0.640 nan 8.230 nan 0.000 0.558 157 D N 1.013 121.467 120.400 0.090 0.000 2.352 157 D HA -0.015 4.625 4.640 0.000 0.000 0.232 157 D C 1.177 177.520 176.300 0.072 0.000 1.055 157 D CA -0.015 54.029 54.000 0.073 0.000 0.891 157 D CB -0.785 40.051 40.800 0.059 0.000 0.897 157 D HN 0.675 nan 8.370 nan 0.000 0.529 158 L N -1.226 120.061 121.223 0.106 0.000 4.001 158 L HA -0.205 4.135 4.340 0.000 0.000 0.413 158 L C -0.402 176.501 176.870 0.054 0.000 1.185 158 L CA 0.859 55.761 54.840 0.105 0.000 0.963 158 L CB -1.530 40.576 42.059 0.080 0.000 1.976 158 L HN 0.167 nan 8.230 nan 0.000 0.939 159 E N 0.535 120.751 120.200 0.027 0.000 2.207 159 E HA 0.508 4.858 4.350 0.000 0.000 0.270 159 E C 0.105 176.666 176.600 -0.065 0.000 0.927 159 E CA -1.007 55.386 56.400 -0.012 0.000 0.799 159 E CB 2.170 31.861 29.700 -0.016 0.000 1.172 159 E HN -0.065 nan 8.360 nan 0.000 0.404 160 I N 1.924 122.446 120.570 -0.079 0.000 2.533 160 I HA 0.019 4.189 4.170 0.000 0.000 0.284 160 I C 1.206 177.183 176.117 -0.232 0.000 1.109 160 I CA 0.236 61.458 61.300 -0.131 0.000 1.412 160 I CB 0.290 38.239 38.000 -0.084 0.000 1.396 160 I HN 0.604 nan 8.210 nan 0.000 0.543 161 A N 4.712 127.271 122.820 -0.435 0.000 2.115 161 A HA 0.608 4.928 4.320 0.000 0.000 0.211 161 A C 1.042 178.359 177.584 -0.446 0.000 1.169 161 A CA 0.889 52.513 52.037 -0.688 0.000 0.787 161 A CB 0.115 17.939 19.000 -1.960 0.000 0.858 161 A HN 0.858 nan 8.150 nan 0.000 0.474 162 G N -0.519 108.102 108.800 -0.299 0.000 2.392 162 G HA2 0.435 4.395 3.960 0.000 0.000 0.260 162 G HA3 0.435 4.395 3.960 0.000 0.000 0.260 162 G C -1.556 173.298 174.900 -0.075 0.000 1.226 162 G CA -0.163 44.851 45.100 -0.143 0.000 0.913 162 G HN 0.632 nan 8.290 nan 0.000 0.483 163 K N -0.732 119.653 120.400 -0.026 0.000 2.469 163 K HA 0.739 5.059 4.320 0.000 0.000 0.254 163 K C -0.999 175.620 176.600 0.033 0.000 0.939 163 K CA -0.914 55.376 56.287 0.004 0.000 0.812 163 K CB 2.728 35.230 32.500 0.004 0.000 1.301 163 K HN 0.404 nan 8.250 nan 0.000 0.433 164 V N 2.776 122.718 119.914 0.047 0.000 2.508 164 V HA 0.024 4.144 4.120 0.000 0.000 0.281 164 V C 1.080 177.216 176.094 0.069 0.000 1.041 164 V CA -0.259 62.082 62.300 0.069 0.000 1.016 164 V CB 0.848 32.717 31.823 0.076 0.000 0.984 164 V HN 0.791 nan 8.190 nan 0.000 0.478 165 V N -0.309 119.656 119.914 0.086 0.000 3.645 165 V HA 0.511 4.631 4.120 0.000 0.000 0.275 165 V C 0.245 176.406 176.094 0.112 0.000 1.356 165 V CA 0.485 62.836 62.300 0.086 0.000 1.051 165 V CB 0.622 32.491 31.823 0.077 0.000 0.828 165 V HN 0.791 nan 8.190 nan 0.000 0.441 166 D N -1.013 119.481 120.400 0.156 0.000 2.710 166 D HA 0.491 5.131 4.640 0.000 0.000 0.276 166 D C -1.587 174.858 176.300 0.241 0.000 1.267 166 D CA -0.424 53.682 54.000 0.176 0.000 0.772 166 D CB 2.220 43.126 40.800 0.177 0.000 1.299 166 D HN 0.148 nan 8.370 nan 0.000 0.421 167 I N 1.102 121.801 120.570 0.216 0.000 2.377 167 I HA 0.365 4.535 4.170 0.000 0.000 0.293 167 I C -0.539 175.773 176.117 0.326 0.000 0.987 167 I CA -0.726 60.727 61.300 0.255 0.000 1.185 167 I CB 1.309 39.400 38.000 0.151 0.000 1.341 167 I HN 0.171 nan 8.210 nan 0.000 0.455 168 W N 6.606 127.961 121.300 0.092 0.000 2.338 168 W HA 0.507 5.167 4.660 -0.000 0.000 0.307 168 W C -0.209 176.344 176.519 0.057 0.000 1.167 168 W CA -0.690 56.708 57.345 0.090 0.000 1.208 168 W CB 1.138 30.706 29.460 0.180 0.000 1.228 168 W HN 0.148 nan 8.180 nan 0.000 0.499 169 V N 0.647 120.604 119.914 0.071 0.000 2.667 169 V HA 0.466 4.586 4.120 0.000 0.000 0.308 169 V C -0.338 175.705 176.094 -0.084 0.000 1.048 169 V CA -1.056 61.218 62.300 -0.043 0.000 0.928 169 V CB 2.053 33.751 31.823 -0.209 0.000 1.004 169 V HN 0.466 nan 8.190 nan 0.000 0.444 170 D N 3.156 123.522 120.400 -0.058 0.000 2.339 170 D HA 0.225 4.865 4.640 0.000 0.000 0.241 170 D C 1.065 177.286 176.300 -0.132 0.000 1.183 170 D CA -0.328 53.641 54.000 -0.052 0.000 0.859 170 D CB 1.276 42.075 40.800 -0.001 0.000 1.067 170 D HN 0.460 nan 8.370 nan 0.000 0.484 171 I N 6.335 126.784 120.570 -0.203 0.000 2.113 171 I HA -0.161 4.009 4.170 0.000 0.000 0.238 171 I C -0.534 175.609 176.117 0.044 0.000 1.070 171 I CA 0.897 62.046 61.300 -0.252 0.000 1.332 171 I CB -2.524 35.347 38.000 -0.215 0.000 1.044 171 I HN 0.452 nan 8.210 nan 0.000 0.402 172 P HA -0.129 nan 4.420 nan 0.000 0.222 172 P C 1.008 178.365 177.300 0.096 0.000 1.147 172 P CA 1.411 64.573 63.100 0.103 0.000 0.790 172 P CB -0.086 31.673 31.700 0.098 0.000 0.780 173 E N -0.611 119.633 120.200 0.074 0.000 2.498 173 E HA 0.061 4.411 4.350 0.000 0.000 0.203 173 E C -0.080 176.568 176.600 0.081 0.000 1.013 173 E CA -0.195 56.244 56.400 0.065 0.000 0.927 173 E CB -0.021 29.703 29.700 0.040 0.000 1.012 173 E HN 0.268 nan 8.360 nan 0.000 0.482 174 Q N 0.504 120.384 119.800 0.133 0.000 2.437 174 Q HA -0.205 4.135 4.340 0.000 0.000 0.354 174 Q C -0.296 175.770 176.000 0.110 0.000 1.402 174 Q CA 0.859 56.786 55.803 0.206 0.000 1.020 174 Q CB -1.653 27.200 28.738 0.190 0.000 1.220 174 Q HN 0.425 nan 8.270 nan 0.000 0.368 175 M N -2.614 117.027 119.600 0.068 0.000 2.520 175 M HA 0.767 5.247 4.480 0.000 0.000 0.280 175 M C -1.300 175.014 176.300 0.023 0.000 1.232 175 M CA -0.670 54.652 55.300 0.037 0.000 0.892 175 M CB 1.850 34.460 32.600 0.017 0.000 1.728 175 M HN 0.063 nan 8.290 nan 0.000 0.475 176 A N 2.487 125.320 122.820 0.022 0.000 2.409 176 A HA 0.532 4.852 4.320 0.000 0.000 0.267 176 A C 0.340 177.913 177.584 -0.018 0.000 1.127 176 A CA -0.489 51.566 52.037 0.030 0.000 0.795 176 A CB 0.211 19.233 19.000 0.037 0.000 1.061 176 A HN 0.991 nan 8.150 nan 0.000 0.502 177 R N 1.116 121.609 120.500 -0.012 0.000 2.225 177 R HA 0.257 4.597 4.340 0.000 0.000 0.194 177 R C -0.850 175.152 176.300 -0.497 0.000 0.949 177 R CA 0.702 56.663 56.100 -0.232 0.000 1.088 177 R CB 0.376 30.558 30.300 -0.198 0.000 1.106 177 R HN 0.694 nan 8.270 nan 0.000 0.566 178 F N 0.223 120.221 119.950 0.079 0.000 2.613 178 F HA 0.462 4.989 4.527 -0.000 0.000 0.314 178 F C -0.311 175.524 175.800 0.058 0.000 1.075 178 F CA -0.978 57.029 58.000 0.011 0.000 0.945 178 F CB 1.451 40.371 39.000 -0.133 0.000 1.310 178 F HN -0.314 nan 8.300 nan 0.000 0.467 179 L N 1.385 122.739 121.223 0.218 0.000 2.309 179 L HA 0.449 4.789 4.340 0.000 0.000 0.282 179 L C -0.287 176.643 176.870 0.099 0.000 1.036 179 L CA -0.593 54.349 54.840 0.170 0.000 0.806 179 L CB 1.721 43.856 42.059 0.127 0.000 1.220 179 L HN 0.648 nan 8.230 nan 0.000 0.429 180 E N 2.579 122.855 120.200 0.126 0.000 2.174 180 E HA 0.447 4.797 4.350 0.000 0.000 0.282 180 E C -1.555 175.091 176.600 0.076 0.000 0.992 180 E CA -0.578 55.851 56.400 0.048 0.000 0.803 180 E CB 1.627 31.448 29.700 0.202 0.000 1.090 180 E HN 0.309 nan 8.360 nan 0.000 0.396 181 V N 4.759 124.700 119.914 0.045 0.000 2.487 181 V HA 0.230 4.350 4.120 0.000 0.000 0.298 181 V C -0.209 175.916 176.094 0.051 0.000 1.028 181 V CA -0.795 61.548 62.300 0.071 0.000 0.860 181 V CB 1.552 33.452 31.823 0.127 0.000 0.991 181 V HN 0.746 nan 8.190 nan 0.000 0.427 182 E N 4.475 124.698 120.200 0.039 0.000 2.249 182 E HA 0.563 4.913 4.350 0.000 0.000 0.280 182 E C -1.047 175.557 176.600 0.006 0.000 1.016 182 E CA -0.488 55.926 56.400 0.022 0.000 0.830 182 E CB 1.111 30.823 29.700 0.021 0.000 1.081 182 E HN 0.580 nan 8.360 nan 0.000 0.395 183 L N 3.839 125.065 121.223 0.004 0.000 2.416 183 L HA 0.281 4.621 4.340 0.000 0.000 0.263 183 L C 1.723 178.583 176.870 -0.017 0.000 1.065 183 L CA -0.639 54.195 54.840 -0.010 0.000 0.798 183 L CB 0.627 42.693 42.059 0.011 0.000 1.267 183 L HN 0.670 nan 8.230 nan 0.000 0.467 184 K N 0.693 121.077 120.400 -0.026 0.000 2.127 184 K HA -0.231 4.089 4.320 0.000 0.000 0.208 184 K C 1.153 177.745 176.600 -0.013 0.000 1.047 184 K CA 2.285 58.559 56.287 -0.022 0.000 0.927 184 K CB -0.020 32.466 32.500 -0.024 0.000 0.716 184 K HN 0.821 nan 8.250 nan 0.000 0.450 185 D N -1.841 118.553 120.400 -0.009 0.000 2.340 185 D HA 0.039 4.679 4.640 0.000 0.000 0.220 185 D C 1.103 177.399 176.300 -0.006 0.000 1.039 185 D CA 0.826 54.821 54.000 -0.007 0.000 0.866 185 D CB 0.274 41.069 40.800 -0.007 0.000 0.913 185 D HN 0.446 nan 8.370 nan 0.000 0.523 186 G N 0.237 109.034 108.800 -0.005 0.000 2.225 186 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 186 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 186 G C 0.507 175.406 174.900 -0.000 0.000 0.988 186 G CA 0.500 45.599 45.100 -0.001 0.000 0.625 186 G HN 0.819 nan 8.290 nan 0.000 0.527 187 S N -0.015 115.681 115.700 -0.005 0.000 2.624 187 S HA 0.746 5.216 4.470 0.000 0.000 0.263 187 S C 0.316 174.911 174.600 -0.008 0.000 1.287 187 S CA 0.811 59.005 58.200 -0.010 0.000 0.990 187 S CB 1.782 64.969 63.200 -0.022 0.000 0.950 187 S HN 1.721 nan 8.310 nan 0.000 0.561 188 T N -1.315 113.228 114.554 -0.018 0.000 2.916 188 T HA 0.799 5.149 4.350 0.000 0.000 0.292 188 T C -0.890 173.771 174.700 -0.065 0.000 1.064 188 T CA -1.132 60.956 62.100 -0.019 0.000 1.011 188 T CB 1.311 70.181 68.868 0.002 0.000 1.152 188 T HN 0.684 nan 8.240 nan 0.000 0.510 189 R N 0.548 121.005 120.500 -0.073 0.000 2.808 189 R HA 0.536 4.876 4.340 0.000 0.000 0.272 189 R C -1.001 175.177 176.300 -0.203 0.000 0.995 189 R CA -0.919 55.092 56.100 -0.149 0.000 0.917 189 R CB 1.728 31.965 30.300 -0.105 0.000 1.217 189 R HN 0.691 nan 8.270 nan 0.000 0.471 190 L N 2.279 123.298 121.223 -0.339 0.000 2.292 190 L HA 0.432 4.772 4.340 0.000 0.000 0.284 190 L C -0.296 176.494 176.870 -0.133 0.000 1.065 190 L CA -0.865 53.745 54.840 -0.384 0.000 0.806 190 L CB 0.739 42.278 42.059 -0.868 0.000 1.175 190 L HN 0.117 nan 8.230 nan 0.000 0.431 191 L N 4.675 125.919 121.223 0.035 0.000 2.305 191 L HA 0.464 4.804 4.340 0.000 0.000 0.284 191 L C -2.187 174.823 176.870 0.233 0.000 1.013 191 L CA -1.869 53.031 54.840 0.100 0.000 0.819 191 L CB 1.548 43.647 42.059 0.066 0.000 1.227 191 L HN 0.241 nan 8.230 nan 0.000 0.417 192 P HA 0.010 nan 4.420 nan 0.000 0.264 192 P C 0.681 177.939 177.300 -0.069 0.000 1.183 192 P CA -0.063 63.008 63.100 -0.047 0.000 0.763 192 P CB 0.615 32.289 31.700 -0.044 0.000 0.807 193 M N 3.150 122.657 119.600 -0.155 0.000 2.319 193 M HA -0.115 4.365 4.480 0.000 0.000 0.265 193 M C 1.329 177.596 176.300 -0.055 0.000 1.068 193 M CA 1.837 57.094 55.300 -0.072 0.000 1.118 193 M CB -0.792 31.753 32.600 -0.093 0.000 1.395 193 M HN 0.245 nan 8.290 nan 0.000 0.435 194 Q N -0.995 118.755 119.800 -0.083 0.000 2.488 194 Q HA 0.074 4.414 4.340 0.000 0.000 0.211 194 Q C 0.675 176.659 176.000 -0.026 0.000 0.967 194 Q CA 0.842 56.614 55.803 -0.051 0.000 0.926 194 Q CB -0.068 28.632 28.738 -0.063 0.000 0.992 194 Q HN 0.392 nan 8.270 nan 0.000 0.506 195 M N 0.069 119.657 119.600 -0.020 0.000 2.496 195 M HA 0.262 4.742 4.480 0.000 0.000 0.330 195 M C -0.309 175.997 176.300 0.011 0.000 1.133 195 M CA -0.102 55.194 55.300 -0.006 0.000 0.964 195 M CB 0.416 33.008 32.600 -0.013 0.000 1.401 195 M HN -0.026 nan 8.290 nan 0.000 0.520 196 V N -1.077 118.851 119.914 0.023 0.000 3.001 196 V HA 0.820 4.940 4.120 0.000 0.000 0.314 196 V C -0.982 175.147 176.094 0.058 0.000 1.099 196 V CA -0.977 61.351 62.300 0.047 0.000 0.989 196 V CB 2.898 34.755 31.823 0.057 0.000 1.040 196 V HN 0.206 nan 8.190 nan 0.000 0.434 197 K N 2.468 122.921 120.400 0.089 0.000 2.483 197 K HA 0.665 4.985 4.320 0.000 0.000 0.256 197 K C -1.252 175.403 176.600 0.092 0.000 0.961 197 K CA -0.459 55.882 56.287 0.091 0.000 0.873 197 K CB 1.485 34.058 32.500 0.122 0.000 1.107 197 K HN 0.769 nan 8.250 nan 0.000 0.432 198 V N 5.671 125.624 119.914 0.067 0.000 2.427 198 V HA 0.250 4.370 4.120 0.000 0.000 0.268 198 V C 0.078 176.205 176.094 0.054 0.000 1.046 198 V CA -0.283 62.055 62.300 0.062 0.000 0.970 198 V CB 0.773 32.628 31.823 0.052 0.000 1.001 198 V HN 0.748 nan 8.190 nan 0.000 0.476 199 Q N 2.363 122.196 119.800 0.056 0.000 2.418 199 Q HA 0.355 4.695 4.340 0.000 0.000 0.276 199 Q C 1.287 177.308 176.000 0.035 0.000 1.081 199 Q CA -0.186 55.642 55.803 0.041 0.000 0.864 199 Q CB 1.722 30.484 28.738 0.040 0.000 1.384 199 Q HN 0.771 nan 8.270 nan 0.000 0.467 200 S N 0.425 116.140 115.700 0.026 0.000 2.400 200 S HA -0.165 4.306 4.470 0.000 0.000 0.232 200 S C 0.942 175.557 174.600 0.025 0.000 1.025 200 S CA 1.858 60.072 58.200 0.023 0.000 0.993 200 S CB -0.220 62.990 63.200 0.017 0.000 0.808 200 S HN 0.784 nan 8.310 nan 0.000 0.478 201 N N 1.139 119.855 118.700 0.026 0.000 2.160 201 N HA 0.175 4.915 4.740 0.000 0.000 0.226 201 N C -0.018 175.511 175.510 0.032 0.000 1.256 201 N CA -0.423 52.642 53.050 0.025 0.000 0.890 201 N CB 0.248 38.746 38.487 0.018 0.000 1.116 201 N HN 0.807 nan 8.380 nan 0.000 0.517 202 R N -1.873 118.653 120.500 0.043 0.000 2.741 202 R HA 0.540 4.880 4.340 0.000 0.000 0.276 202 R C -2.101 174.244 176.300 0.074 0.000 1.028 202 R CA -0.867 55.267 56.100 0.056 0.000 0.865 202 R CB 0.601 30.942 30.300 0.068 0.000 1.268 202 R HN -0.202 nan 8.270 nan 0.000 0.475 203 V N 1.481 121.445 119.914 0.083 0.000 2.370 203 V HA 0.321 4.441 4.120 0.000 0.000 0.283 203 V C -0.811 175.364 176.094 0.135 0.000 1.023 203 V CA -0.646 61.715 62.300 0.102 0.000 0.857 203 V CB 0.976 32.852 31.823 0.089 0.000 0.985 203 V HN 0.704 nan 8.190 nan 0.000 0.443 204 H N 3.734 122.841 119.070 0.061 0.000 2.467 204 H HA 0.629 5.185 4.556 0.000 0.000 0.326 204 H C -0.775 174.607 175.328 0.091 0.000 1.094 204 H CA -0.344 55.746 56.048 0.070 0.000 1.253 204 H CB 1.665 31.456 29.762 0.049 0.000 1.439 204 H HN 0.397 nan 8.280 nan 0.000 0.479 205 V N 6.166 125.852 119.914 -0.381 0.000 2.284 205 V HA 0.049 4.169 4.120 0.000 0.000 0.274 205 V C 1.028 176.963 176.094 -0.265 0.000 1.023 205 V CA -0.710 61.487 62.300 -0.172 0.000 0.808 205 V CB 0.682 32.539 31.823 0.057 0.000 1.035 205 V HN 0.849 nan 8.190 nan 0.000 0.445 206 N N 4.794 123.420 118.700 -0.122 0.000 2.166 206 N HA -0.159 4.581 4.740 0.000 0.000 0.186 206 N C 1.868 177.374 175.510 -0.006 0.000 1.019 206 N CA 1.934 54.985 53.050 0.002 0.000 0.856 206 N CB 0.153 38.701 38.487 0.103 0.000 0.993 206 N HN 0.700 nan 8.380 nan 0.000 0.426 207 A N -0.143 122.660 122.820 -0.028 0.000 2.019 207 A HA 0.083 4.403 4.320 0.000 0.000 0.219 207 A C 0.612 178.163 177.584 -0.054 0.000 1.164 207 A CA 0.828 52.839 52.037 -0.044 0.000 0.644 207 A CB -0.210 18.755 19.000 -0.058 0.000 0.805 207 A HN 0.305 nan 8.150 nan 0.000 0.449 208 L N 0.218 121.411 121.223 -0.050 0.000 2.386 208 L HA 0.357 4.697 4.340 0.000 0.000 0.271 208 L C 0.109 177.063 176.870 0.140 0.000 0.993 208 L CA -0.789 54.037 54.840 -0.024 0.000 0.819 208 L CB 2.282 44.200 42.059 -0.235 0.000 1.294 208 L HN 0.257 nan 8.230 nan 0.000 0.414 209 S N -0.181 115.607 115.700 0.148 0.000 2.614 209 S HA 0.149 4.619 4.470 0.000 0.000 0.265 209 S C 1.164 175.956 174.600 0.321 0.000 1.303 209 S CA -0.128 58.182 58.200 0.184 0.000 1.000 209 S CB 1.530 64.798 63.200 0.113 0.000 0.935 209 S HN 0.744 nan 8.310 nan 0.000 0.551 210 S N 0.575 116.393 115.700 0.197 0.000 2.383 210 S HA -0.196 4.274 4.470 0.000 0.000 0.227 210 S C 1.431 176.143 174.600 0.187 0.000 1.026 210 S CA 1.079 59.336 58.200 0.094 0.000 0.981 210 S CB -0.962 62.188 63.200 -0.083 0.000 0.818 210 S HN 0.906 nan 8.310 nan 0.000 0.472 211 D N 1.902 122.391 120.400 0.148 0.000 2.309 211 D HA -0.117 4.523 4.640 0.000 0.000 0.212 211 D C 1.726 178.139 176.300 0.187 0.000 0.968 211 D CA 0.712 54.791 54.000 0.131 0.000 0.882 211 D CB -0.392 40.461 40.800 0.089 0.000 0.918 211 D HN 0.475 nan 8.370 nan 0.000 0.503 212 L N -1.015 120.364 121.223 0.260 0.000 2.558 212 L HA 0.107 4.447 4.340 0.000 0.000 0.225 212 L C 1.774 178.819 176.870 0.291 0.000 1.128 212 L CA -0.191 54.804 54.840 0.258 0.000 0.868 212 L CB -0.227 41.939 42.059 0.178 0.000 1.006 212 L HN -0.174 nan 8.230 nan 0.000 0.454 213 F N 0.669 120.669 119.950 0.084 0.000 2.186 213 F HA -0.150 4.377 4.527 0.000 0.000 0.299 213 F C 2.589 178.370 175.800 -0.031 0.000 1.090 213 F CA 1.167 59.190 58.000 0.037 0.000 1.307 213 F CB -0.589 38.417 39.000 0.011 0.000 1.019 213 F HN 0.047 nan 8.300 nan 0.000 0.489 214 A N -0.065 122.853 122.820 0.163 0.000 1.972 214 A HA -0.052 4.268 4.320 0.000 0.000 0.219 214 A C 2.489 180.042 177.584 -0.052 0.000 1.169 214 A CA 1.644 53.707 52.037 0.044 0.000 0.635 214 A CB -1.484 17.543 19.000 0.045 0.000 0.810 214 A HN 0.384 nan 8.150 nan 0.000 0.446 215 G N -0.505 108.261 108.800 -0.056 0.000 2.744 215 G HA2 0.208 4.168 3.960 0.000 0.000 0.211 215 G HA3 0.208 4.168 3.960 0.000 0.000 0.211 215 G C 0.608 175.071 174.900 -0.728 0.000 1.143 215 G CA -0.151 44.836 45.100 -0.189 0.000 0.788 215 G HN 0.485 nan 8.290 nan 0.000 0.534 216 I N 2.000 122.102 120.570 -0.780 0.000 2.821 216 I HA 0.039 4.209 4.170 0.000 0.000 0.294 216 I C -1.931 173.845 176.117 -0.568 0.000 1.210 216 I CA -1.389 59.373 61.300 -0.896 0.000 1.430 216 I CB 0.577 38.305 38.000 -0.454 0.000 1.356 216 I HN -0.073 nan 8.210 nan 0.000 0.563 217 P HA -0.013 nan 4.420 nan 0.000 0.262 217 P C -0.178 176.939 177.300 -0.304 0.000 1.182 217 P CA 0.052 62.936 63.100 -0.360 0.000 0.761 217 P CB 0.318 31.808 31.700 -0.350 0.000 0.795 218 T N 1.108 115.514 114.554 -0.247 0.000 2.847 218 T HA 0.634 4.984 4.350 0.000 0.000 0.279 218 T C 0.491 175.061 174.700 -0.216 0.000 0.984 218 T CA -0.861 61.109 62.100 -0.215 0.000 0.988 218 T CB 0.526 69.299 68.868 -0.158 0.000 1.040 218 T HN 0.324 nan 8.240 nan 0.000 0.528 219 I N -0.837 119.610 120.570 -0.205 0.000 2.525 219 I HA 0.554 4.724 4.170 0.000 0.000 0.301 219 I C 0.983 177.032 176.117 -0.113 0.000 0.992 219 I CA -1.376 59.814 61.300 -0.183 0.000 1.162 219 I CB 1.911 39.775 38.000 -0.226 0.000 1.332 219 I HN 0.828 nan 8.210 nan 0.000 0.458 220 K N 2.479 122.825 120.400 -0.089 0.000 2.305 220 K HA 0.126 4.446 4.320 0.000 0.000 0.199 220 K C 0.648 177.229 176.600 -0.031 0.000 1.047 220 K CA 0.389 56.640 56.287 -0.060 0.000 0.976 220 K CB 0.068 32.533 32.500 -0.057 0.000 0.765 220 K HN 0.632 nan 8.250 nan 0.000 0.474 221 S N 0.887 116.579 115.700 -0.012 0.000 2.502 221 S HA 0.378 4.848 4.470 0.000 0.000 0.304 221 S C -2.183 172.456 174.600 0.065 0.000 1.097 221 S CA -1.749 56.462 58.200 0.018 0.000 1.045 221 S CB 1.703 64.914 63.200 0.020 0.000 1.019 221 S HN 0.014 nan 8.310 nan 0.000 0.481 222 P HA 0.072 nan 4.420 nan 0.000 0.237 222 P C 0.826 178.277 177.300 0.251 0.000 1.178 222 P CA 0.695 63.883 63.100 0.147 0.000 0.766 222 P CB -0.229 31.524 31.700 0.087 0.000 0.876 223 T N -3.103 111.532 114.554 0.135 0.000 3.182 223 T HA 0.278 4.628 4.350 0.000 0.000 0.277 223 T C 0.141 174.821 174.700 -0.034 0.000 1.013 223 T CA -0.442 61.633 62.100 -0.041 0.000 0.900 223 T CB -0.269 68.538 68.868 -0.103 0.000 1.098 223 T HN 0.309 nan 8.240 nan 0.000 0.543 224 E N 0.019 120.354 120.200 0.226 0.000 2.390 224 E HA 0.586 4.936 4.350 0.000 0.000 0.280 224 E C -1.575 175.193 176.600 0.281 0.000 0.992 224 E CA -1.305 55.238 56.400 0.239 0.000 0.790 224 E CB 2.001 31.752 29.700 0.083 0.000 1.248 224 E HN 0.096 nan 8.360 nan 0.000 0.447 225 V N -0.493 119.553 119.914 0.220 0.000 2.769 225 V HA 0.710 4.830 4.120 0.000 0.000 0.312 225 V C 0.267 176.367 176.094 0.011 0.000 1.061 225 V CA -0.435 61.869 62.300 0.008 0.000 0.931 225 V CB 1.170 32.901 31.823 -0.153 0.000 1.010 225 V HN 0.909 nan 8.190 nan 0.000 0.433 226 T N 0.371 114.903 114.554 -0.037 0.000 2.927 226 T HA 0.574 4.924 4.350 0.000 0.000 0.281 226 T C 1.050 175.741 174.700 -0.015 0.000 0.998 226 T CA -0.660 61.429 62.100 -0.017 0.000 1.019 226 T CB 1.313 70.162 68.868 -0.031 0.000 1.061 226 T HN 0.486 nan 8.240 nan 0.000 0.518 227 L N 0.768 121.997 121.223 0.010 0.000 2.042 227 L HA -0.056 4.284 4.340 0.000 0.000 0.210 227 L C 2.574 179.451 176.870 0.012 0.000 1.076 227 L CA 1.092 55.947 54.840 0.026 0.000 0.749 227 L CB -0.765 41.315 42.059 0.035 0.000 0.893 227 L HN 0.612 nan 8.230 nan 0.000 0.432 228 L N 0.026 121.243 121.223 -0.010 0.000 2.046 228 L HA -0.217 4.123 4.340 0.000 0.000 0.208 228 L C 2.392 179.184 176.870 -0.131 0.000 1.077 228 L CA 1.799 56.615 54.840 -0.040 0.000 0.747 228 L CB -0.429 41.593 42.059 -0.061 0.000 0.896 228 L HN 0.215 nan 8.230 nan 0.000 0.432 229 E N -0.686 119.426 120.200 -0.145 0.000 2.106 229 E HA -0.209 4.141 4.350 0.000 0.000 0.192 229 E C 2.021 178.512 176.600 -0.181 0.000 0.984 229 E CA 1.261 57.536 56.400 -0.207 0.000 0.806 229 E CB -0.134 29.440 29.700 -0.210 0.000 0.750 229 E HN 0.613 nan 8.360 nan 0.000 0.458 230 E N 0.840 120.979 120.200 -0.101 0.000 2.085 230 E HA -0.218 4.132 4.350 0.000 0.000 0.194 230 E C 1.578 178.203 176.600 0.042 0.000 0.994 230 E CA 1.282 57.682 56.400 0.000 0.000 0.801 230 E CB -0.056 29.718 29.700 0.124 0.000 0.743 230 E HN 0.180 nan 8.360 nan 0.000 0.453 231 D N 0.313 120.733 120.400 0.034 0.000 2.117 231 D HA -0.086 4.554 4.640 0.000 0.000 0.198 231 D C 1.732 178.087 176.300 0.093 0.000 0.982 231 D CA 0.994 55.054 54.000 0.102 0.000 0.828 231 D CB 0.131 41.031 40.800 0.165 0.000 0.967 231 D HN 0.014 nan 8.370 nan 0.000 0.464 232 K N -0.132 120.213 120.400 -0.091 0.000 2.057 232 K HA -0.072 4.248 4.320 0.000 0.000 0.207 232 K C 2.158 178.720 176.600 -0.063 0.000 1.049 232 K CA 0.787 56.936 56.287 -0.229 0.000 0.931 232 K CB -0.053 32.100 32.500 -0.578 0.000 0.714 232 K HN 0.195 nan 8.250 nan 0.000 0.440 233 I N 0.736 121.252 120.570 -0.090 0.000 2.202 233 I HA -0.341 3.829 4.170 0.000 0.000 0.242 233 I C 2.458 178.621 176.117 0.076 0.000 1.091 233 I CA 1.024 62.292 61.300 -0.052 0.000 1.368 233 I CB -0.325 37.595 38.000 -0.133 0.000 1.058 233 I HN 0.234 nan 8.210 nan 0.000 0.410 234 C N 0.794 120.157 119.300 0.104 0.000 2.453 234 C HA -0.073 4.387 4.460 0.000 0.000 0.277 234 C C 3.013 178.072 174.990 0.115 0.000 1.262 234 C CA 0.883 59.971 59.018 0.116 0.000 1.718 234 C CB -1.780 26.028 27.740 0.114 0.000 2.031 234 C HN 0.680 nan 8.230 nan 0.000 0.480 235 G N -0.890 107.999 108.800 0.149 0.000 2.491 235 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 235 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 235 G C 1.425 176.430 174.900 0.175 0.000 1.180 235 G CA 1.377 46.582 45.100 0.176 0.000 0.774 235 G HN 0.603 nan 8.290 nan 0.000 0.562 236 Y N 1.029 121.367 120.300 0.064 0.000 2.145 236 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 236 Y C 2.940 178.840 175.900 0.000 0.000 1.145 236 Y CA 1.912 60.034 58.100 0.037 0.000 1.148 236 Y CB -0.253 38.198 38.460 -0.015 0.000 0.981 236 Y HN 0.050 nan 8.280 nan 0.000 0.507 237 V N 0.486 120.513 119.914 0.189 0.000 2.295 237 V HA -0.355 3.765 4.120 0.000 0.000 0.246 237 V C 2.676 178.753 176.094 -0.029 0.000 1.049 237 V CA 1.905 64.232 62.300 0.045 0.000 1.024 237 V CB -1.666 30.177 31.823 0.033 0.000 0.648 237 V HN 0.576 nan 8.190 nan 0.000 0.447 238 A N 0.674 123.495 122.820 0.001 0.000 1.940 238 A HA -0.112 4.208 4.320 0.000 0.000 0.219 238 A C 2.425 179.977 177.584 -0.053 0.000 1.176 238 A CA 1.901 53.926 52.037 -0.021 0.000 0.631 238 A CB -1.294 17.706 19.000 0.000 0.000 0.814 238 A HN 0.560 nan 8.150 nan 0.000 0.446 239 G N -0.554 108.221 108.800 -0.042 0.000 2.485 239 G HA2 -0.036 3.925 3.960 0.000 0.000 0.221 239 G HA3 -0.036 3.925 3.960 0.000 0.000 0.221 239 G C 1.424 176.280 174.900 -0.073 0.000 1.115 239 G CA 1.236 46.321 45.100 -0.024 0.000 0.751 239 G HN 0.738 nan 8.290 nan 0.000 0.567 240 G N 0.675 109.401 108.800 -0.123 0.000 2.443 240 G HA2 -0.069 3.891 3.960 0.000 0.000 0.219 240 G HA3 -0.069 3.891 3.960 0.000 0.000 0.219 240 G C 1.740 176.588 174.900 -0.087 0.000 1.131 240 G CA 0.555 45.590 45.100 -0.108 0.000 0.775 240 G HN 0.448 nan 8.290 nan 0.000 0.547 241 L N -0.387 120.776 121.223 -0.100 0.000 2.042 241 L HA -0.087 4.253 4.340 0.000 0.000 0.210 241 L C 2.866 179.658 176.870 -0.131 0.000 1.076 241 L CA 1.641 56.427 54.840 -0.091 0.000 0.749 241 L CB -0.288 41.723 42.059 -0.080 0.000 0.893 241 L HN 0.296 nan 8.230 nan 0.000 0.432 242 M N -1.556 117.898 119.600 -0.243 0.000 2.134 242 M HA -0.181 4.299 4.480 0.000 0.000 0.262 242 M C 2.002 178.132 176.300 -0.284 0.000 1.076 242 M CA 1.775 56.859 55.300 -0.361 0.000 1.143 242 M CB 0.017 32.198 32.600 -0.698 0.000 1.346 242 M HN 0.080 nan 8.290 nan 0.000 0.421 243 Y N -0.547 119.715 120.300 -0.063 0.000 2.523 243 Y HA 0.292 4.842 4.550 -0.000 0.000 0.279 243 Y C 2.061 177.926 175.900 -0.058 0.000 1.139 243 Y CA 0.554 58.615 58.100 -0.064 0.000 1.296 243 Y CB -0.504 37.903 38.460 -0.088 0.000 1.045 243 Y HN 0.326 nan 8.280 nan 0.000 0.538 244 A N -0.576 122.277 122.820 0.055 0.000 2.348 244 A HA 0.479 4.799 4.320 0.000 0.000 0.224 244 A C 2.216 179.816 177.584 0.027 0.000 1.227 244 A CA 0.618 52.677 52.037 0.036 0.000 0.885 244 A CB -0.628 18.381 19.000 0.015 0.000 0.933 244 A HN 0.258 nan 8.150 nan 0.000 0.506 245 A N 1.751 124.579 122.820 0.012 0.000 1.927 245 A HA -0.132 4.188 4.320 0.000 0.000 0.220 245 A C 0.257 177.853 177.584 0.020 0.000 1.185 245 A CA 2.191 54.232 52.037 0.007 0.000 0.639 245 A CB -1.661 17.331 19.000 -0.013 0.000 0.820 245 A HN 0.453 nan 8.150 nan 0.000 0.451 246 P HA -0.170 nan 4.420 nan 0.000 0.215 246 P C 0.838 178.156 177.300 0.031 0.000 1.157 246 P CA 1.678 64.795 63.100 0.029 0.000 0.874 246 P CB -0.144 31.576 31.700 0.033 0.000 0.790 247 K N -0.970 119.452 120.400 0.037 0.000 2.525 247 K HA -0.020 4.300 4.320 0.000 0.000 0.192 247 K C 1.085 177.713 176.600 0.045 0.000 1.029 247 K CA 0.051 56.363 56.287 0.041 0.000 1.029 247 K CB -0.228 32.301 32.500 0.049 0.000 0.814 247 K HN 0.038 nan 8.250 nan 0.000 0.503 248 R N 2.430 122.954 120.500 0.041 0.000 2.325 248 R HA 0.053 4.393 4.340 0.000 0.000 0.323 248 R C -0.682 175.645 176.300 0.045 0.000 1.177 248 R CA -0.181 55.947 56.100 0.047 0.000 1.018 248 R CB 0.219 30.541 30.300 0.038 0.000 1.070 248 R HN -0.053 nan 8.270 nan 0.000 0.495 249 K N 1.906 122.338 120.400 0.053 0.000 2.380 249 K HA 0.004 4.324 4.320 0.000 0.000 0.267 249 K C 0.201 176.824 176.600 0.039 0.000 0.990 249 K CA 0.230 56.543 56.287 0.043 0.000 0.946 249 K CB 0.569 33.097 32.500 0.046 0.000 0.937 249 K HN 0.691 nan 8.250 nan 0.000 0.491 250 S N 0.464 116.179 115.700 0.026 0.000 2.564 250 S HA 0.414 4.884 4.470 0.000 0.000 0.278 250 S C 0.177 174.784 174.600 0.012 0.000 1.333 250 S CA -0.854 57.357 58.200 0.018 0.000 1.048 250 S CB 0.816 64.023 63.200 0.011 0.000 0.900 250 S HN 0.404 nan 8.310 nan 0.000 0.505 251 V N 0.000 119.917 119.914 0.005 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 251 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556