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 3o3a_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.861 174.900 -0.065 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N -0.006 115.589 115.700 -0.176 0.000 2.617 2 S HA 0.691 5.162 4.470 0.002 0.000 0.269 2 S C -0.503 173.823 174.600 -0.456 0.000 1.292 2 S CA -0.180 57.914 58.200 -0.177 0.000 1.010 2 S CB 0.693 63.840 63.200 -0.089 0.000 0.944 2 S HN 0.646 nan 8.310 nan 0.000 0.536 3 H N 0.197 119.218 119.070 -0.082 0.000 3.016 3 H HA 0.541 5.098 4.556 0.002 0.000 0.362 3 H C -0.865 174.422 175.328 -0.067 0.000 1.233 3 H CA -0.562 55.423 56.048 -0.105 0.000 1.124 3 H CB 1.856 31.477 29.762 -0.236 0.000 1.850 3 H HN 0.822 nan 8.280 nan 0.000 0.549 4 S N 1.440 117.206 115.700 0.110 0.000 2.570 4 S HA 0.653 5.124 4.470 0.002 0.000 0.286 4 S C -0.545 174.130 174.600 0.126 0.000 1.099 4 S CA -0.929 57.328 58.200 0.095 0.000 0.913 4 S CB 2.621 65.856 63.200 0.059 0.000 1.085 4 S HN 0.600 nan 8.310 nan 0.000 0.480 5 M N 2.729 122.411 119.600 0.137 0.000 2.259 5 M HA 0.605 5.085 4.480 0.002 0.000 0.304 5 M C -1.451 174.909 176.300 0.100 0.000 1.019 5 M CA -0.392 55.007 55.300 0.165 0.000 0.922 5 M CB 1.370 34.094 32.600 0.206 0.000 1.600 5 M HN 0.747 nan 8.290 nan 0.000 0.433 6 R N 3.715 124.209 120.500 -0.010 0.000 2.686 6 R HA 0.468 4.809 4.340 0.002 0.000 0.283 6 R C -2.058 173.903 176.300 -0.565 0.000 0.978 6 R CA -0.568 55.366 56.100 -0.277 0.000 0.897 6 R CB 1.965 31.991 30.300 -0.457 0.000 1.192 6 R HN 0.735 nan 8.270 nan 0.000 0.457 7 Y N 1.228 121.172 120.300 -0.594 0.000 2.393 7 Y HA 0.511 5.061 4.550 0.001 0.000 0.341 7 Y C -0.317 174.871 175.900 -1.187 0.000 0.988 7 Y CA -0.579 57.038 58.100 -0.806 0.000 1.078 7 Y CB 1.744 39.696 38.460 -0.848 0.000 1.203 7 Y HN 0.379 nan 8.280 nan 0.000 0.453 8 F N 3.170 122.751 119.950 -0.615 0.000 2.540 8 F HA 0.609 5.137 4.527 0.002 0.000 0.317 8 F C -1.181 174.179 175.800 -0.733 0.000 1.104 8 F CA -1.036 56.690 58.000 -0.456 0.000 0.913 8 F CB 1.342 40.221 39.000 -0.202 0.000 1.170 8 F HN 0.209 nan 8.300 nan 0.000 0.450 9 F N 0.395 120.429 119.950 0.141 0.000 2.556 9 F HA 0.668 5.196 4.527 0.001 0.000 0.314 9 F C -0.296 175.555 175.800 0.086 0.000 1.106 9 F CA -0.866 57.174 58.000 0.067 0.000 0.911 9 F CB 2.528 41.688 39.000 0.267 0.000 1.190 9 F HN 0.208 nan 8.300 nan 0.000 0.448 10 T N 1.323 115.959 114.554 0.136 0.000 2.879 10 T HA 0.542 4.893 4.350 0.002 0.000 0.290 10 T C -0.903 173.882 174.700 0.142 0.000 0.993 10 T CA -0.822 61.340 62.100 0.103 0.000 0.975 10 T CB 1.679 70.564 68.868 0.028 0.000 0.981 10 T HN 0.465 nan 8.240 nan 0.000 0.439 11 S N 1.972 117.761 115.700 0.149 0.000 2.532 11 S HA 0.699 5.170 4.470 0.002 0.000 0.299 11 S C -0.649 174.028 174.600 0.129 0.000 1.105 11 S CA -0.649 57.684 58.200 0.222 0.000 1.018 11 S CB 1.352 64.726 63.200 0.290 0.000 1.021 11 S HN 0.519 nan 8.310 nan 0.000 0.483 12 V N 3.458 123.449 119.914 0.129 0.000 2.483 12 V HA 0.475 4.596 4.120 0.002 0.000 0.297 12 V C 0.214 176.364 176.094 0.093 0.000 1.027 12 V CA -0.900 61.452 62.300 0.088 0.000 0.855 12 V CB 1.823 33.676 31.823 0.051 0.000 0.995 12 V HN 0.968 nan 8.190 nan 0.000 0.424 13 S N 5.052 120.812 115.700 0.099 0.000 2.576 13 S HA 0.567 5.038 4.470 0.002 0.000 0.276 13 S C 0.047 174.680 174.600 0.055 0.000 1.339 13 S CA -0.680 57.575 58.200 0.092 0.000 1.039 13 S CB 0.549 63.824 63.200 0.125 0.000 0.902 13 S HN 0.878 nan 8.310 nan 0.000 0.516 14 R N 0.202 120.732 120.500 0.049 0.000 2.718 14 R HA 0.364 4.705 4.340 0.002 0.000 0.266 14 R C -3.402 172.916 176.300 0.029 0.000 1.776 14 R CA -1.723 54.394 56.100 0.029 0.000 1.567 14 R CB 0.086 30.401 30.300 0.025 0.000 1.336 14 R HN 0.332 nan 8.270 nan 0.000 0.619 15 P HA -0.005 nan 4.420 nan 0.000 0.258 15 P C 0.909 178.222 177.300 0.022 0.000 1.187 15 P CA 1.625 64.743 63.100 0.032 0.000 0.767 15 P CB 0.793 32.513 31.700 0.034 0.000 0.770 16 G N 3.751 112.564 108.800 0.021 0.000 2.195 16 G HA2 -0.305 3.656 3.960 0.002 0.000 0.246 16 G HA3 -0.305 3.656 3.960 0.002 0.000 0.246 16 G C 0.726 175.635 174.900 0.014 0.000 0.984 16 G CA -0.251 44.858 45.100 0.016 0.000 0.633 16 G HN 0.548 nan 8.290 nan 0.000 0.525 17 R N 0.201 120.710 120.500 0.016 0.000 2.652 17 R HA 0.531 4.872 4.340 0.002 0.000 0.372 17 R C 0.978 177.290 176.300 0.020 0.000 1.104 17 R CA 0.478 56.587 56.100 0.014 0.000 1.072 17 R CB 0.801 31.108 30.300 0.011 0.000 1.367 17 R HN 1.394 nan 8.270 nan 0.000 0.577 18 G N 0.445 109.259 108.800 0.024 0.000 2.343 18 G HA2 -0.144 3.817 3.960 0.002 0.000 0.562 18 G HA3 -0.144 3.817 3.960 0.002 0.000 0.562 18 G C -1.165 173.758 174.900 0.038 0.000 1.269 18 G CA -1.021 44.096 45.100 0.029 0.000 1.011 18 G HN -0.013 nan 8.290 nan 0.000 0.498 19 E N 0.530 120.757 120.200 0.045 0.000 2.391 19 E HA 0.430 4.781 4.350 0.002 0.000 0.255 19 E C -1.964 174.681 176.600 0.075 0.000 1.187 19 E CA -1.187 55.246 56.400 0.056 0.000 0.941 19 E CB 0.128 29.861 29.700 0.056 0.000 1.010 19 E HN 0.238 nan 8.360 nan 0.000 0.458 20 P HA 0.047 nan 4.420 nan 0.000 0.268 20 P C -0.335 177.058 177.300 0.155 0.000 1.205 20 P CA -0.009 63.163 63.100 0.119 0.000 0.771 20 P CB 0.426 32.211 31.700 0.141 0.000 0.858 21 R N 3.173 123.758 120.500 0.141 0.000 2.401 21 R HA 0.347 4.688 4.340 0.002 0.000 0.299 21 R C -1.370 175.085 176.300 0.257 0.000 1.064 21 R CA 0.122 56.315 56.100 0.155 0.000 1.000 21 R CB -0.761 29.591 30.300 0.086 0.000 0.973 21 R HN 0.385 nan 8.270 nan 0.000 0.438 22 F N 5.987 126.019 119.950 0.138 0.000 2.493 22 F HA 0.585 5.113 4.527 0.001 0.000 0.329 22 F C -1.229 174.702 175.800 0.218 0.000 1.126 22 F CA -0.988 57.141 58.000 0.215 0.000 0.937 22 F CB 1.061 40.231 39.000 0.283 0.000 1.146 22 F HN 0.433 nan 8.300 nan 0.000 0.442 23 I N 5.803 126.113 120.570 -0.432 0.000 2.499 23 I HA 0.652 4.823 4.170 0.002 0.000 0.288 23 I C -0.843 174.956 176.117 -0.530 0.000 1.048 23 I CA -0.835 60.252 61.300 -0.355 0.000 1.062 23 I CB 1.888 39.800 38.000 -0.147 0.000 1.238 23 I HN 0.780 nan 8.210 nan 0.000 0.426 24 A N 6.325 128.922 122.820 -0.372 0.000 2.365 24 A HA 0.924 5.245 4.320 0.002 0.000 0.318 24 A C -0.767 176.712 177.584 -0.174 0.000 1.091 24 A CA -0.570 51.290 52.037 -0.296 0.000 0.763 24 A CB 1.737 20.693 19.000 -0.073 0.000 1.248 24 A HN 0.605 nan 8.150 nan 0.000 0.442 25 V N -0.759 119.035 119.914 -0.200 0.000 3.007 25 V HA 1.000 5.121 4.120 0.002 0.000 0.311 25 V C -0.003 176.006 176.094 -0.143 0.000 1.120 25 V CA -0.105 62.110 62.300 -0.142 0.000 0.980 25 V CB 1.511 33.302 31.823 -0.054 0.000 1.033 25 V HN 1.556 nan 8.190 nan 0.000 0.429 26 G N 1.239 109.793 108.800 -0.411 0.000 2.524 26 G HA2 0.737 4.698 3.960 0.002 0.000 0.310 26 G HA3 0.737 4.698 3.960 0.002 0.000 0.310 26 G C -2.146 172.426 174.900 -0.546 0.000 1.279 26 G CA -0.719 43.990 45.100 -0.651 0.000 0.974 26 G HN 0.716 nan 8.290 nan 0.000 0.484 27 Y N -0.113 120.204 120.300 0.029 0.000 2.512 27 Y HA 0.535 5.086 4.550 0.002 0.000 0.348 27 Y C -0.171 176.008 175.900 0.465 0.000 0.990 27 Y CA -0.751 57.557 58.100 0.347 0.000 1.033 27 Y CB 2.934 41.578 38.460 0.307 0.000 1.259 27 Y HN 0.388 nan 8.280 nan 0.000 0.461 28 V N 4.199 124.480 119.914 0.613 0.000 2.384 28 V HA 0.283 4.404 4.120 0.002 0.000 0.287 28 V C -0.194 176.125 176.094 0.375 0.000 1.020 28 V CA -0.786 61.733 62.300 0.364 0.000 0.850 28 V CB 1.004 32.930 31.823 0.171 0.000 0.987 28 V HN 0.986 nan 8.190 nan 0.000 0.436 29 D N 3.291 123.861 120.400 0.284 0.000 3.574 29 D HA -0.247 4.394 4.640 0.002 0.000 0.153 29 D C 0.465 176.938 176.300 0.288 0.000 0.965 29 D CA 1.827 55.969 54.000 0.237 0.000 1.047 29 D CB -0.260 40.698 40.800 0.263 0.000 0.492 29 D HN 0.720 nan 8.370 nan 0.000 0.492 30 D N 0.815 121.413 120.400 0.330 0.000 2.395 30 D HA 0.137 4.778 4.640 0.002 0.000 0.226 30 D C -0.250 176.490 176.300 0.733 0.000 1.146 30 D CA 0.412 54.657 54.000 0.409 0.000 0.830 30 D CB 0.198 41.095 40.800 0.162 0.000 0.958 30 D HN 0.052 nan 8.370 nan 0.000 0.501 31 T N 0.890 115.871 114.554 0.711 0.000 2.786 31 T HA 0.168 4.519 4.350 0.002 0.000 0.283 31 T C 0.008 174.948 174.700 0.399 0.000 0.992 31 T CA -0.551 61.884 62.100 0.558 0.000 0.954 31 T CB 2.536 71.709 68.868 0.508 0.000 0.934 31 T HN -0.033 nan 8.240 nan 0.000 0.440 32 Q N 2.276 122.065 119.800 -0.019 0.000 2.352 32 Q HA 0.297 4.638 4.340 0.002 0.000 0.260 32 Q C -0.113 175.773 176.000 -0.190 0.000 0.976 32 Q CA -0.071 55.374 55.803 -0.595 0.000 0.881 32 Q CB 0.358 28.648 28.738 -0.746 0.000 1.235 32 Q HN 0.826 nan 8.270 nan 0.000 0.419 33 F N 1.840 121.565 119.950 -0.374 0.000 2.834 33 F HA 0.322 4.850 4.527 0.001 0.000 0.332 33 F C -0.547 175.088 175.800 -0.274 0.000 1.056 33 F CA -0.429 57.305 58.000 -0.443 0.000 1.178 33 F CB 0.395 39.009 39.000 -0.642 0.000 1.037 33 F HN 0.188 nan 8.300 nan 0.000 0.580 34 V N 0.484 119.966 119.914 -0.720 0.000 3.147 34 V HA 0.855 4.976 4.120 0.002 0.000 0.306 34 V C -0.984 174.947 176.094 -0.272 0.000 1.209 34 V CA -1.253 60.836 62.300 -0.352 0.000 1.023 34 V CB 1.908 33.572 31.823 -0.265 0.000 1.059 34 V HN 0.558 nan 8.190 nan 0.000 0.435 35 R N 1.819 122.263 120.500 -0.093 0.000 2.740 35 R HA 0.860 5.201 4.340 0.002 0.000 0.273 35 R C -2.051 174.312 176.300 0.105 0.000 0.998 35 R CA -0.625 55.445 56.100 -0.049 0.000 0.900 35 R CB 2.141 32.386 30.300 -0.092 0.000 1.223 35 R HN 0.885 nan 8.270 nan 0.000 0.466 36 F N 1.513 121.435 119.950 -0.047 0.000 2.561 36 F HA 0.457 4.985 4.527 0.002 0.000 0.313 36 F C -1.594 174.210 175.800 0.007 0.000 1.126 36 F CA -0.676 57.339 58.000 0.024 0.000 0.918 36 F CB 2.317 41.394 39.000 0.129 0.000 1.199 36 F HN 0.757 nan 8.300 nan 0.000 0.444 37 D N 2.598 122.657 120.400 -0.569 0.000 2.593 37 D HA 0.212 4.853 4.640 0.002 0.000 0.251 37 D C 0.566 176.510 176.300 -0.594 0.000 1.140 37 D CA -0.141 53.626 54.000 -0.389 0.000 0.855 37 D CB 2.106 42.769 40.800 -0.229 0.000 1.267 37 D HN 0.494 nan 8.370 nan 0.000 0.532 38 S N 2.469 118.064 115.700 -0.176 0.000 2.442 38 S HA -0.153 4.318 4.470 0.002 0.000 0.236 38 S C 0.902 175.478 174.600 -0.040 0.000 1.007 38 S CA 0.786 58.990 58.200 0.007 0.000 0.965 38 S CB 0.030 63.420 63.200 0.316 0.000 0.773 38 S HN 0.427 nan 8.310 nan 0.000 0.504 39 D N 1.881 122.245 120.400 -0.061 0.000 2.339 39 D HA 0.439 5.080 4.640 0.002 0.000 0.217 39 D C 0.748 176.996 176.300 -0.086 0.000 1.050 39 D CA 0.442 54.413 54.000 -0.049 0.000 0.856 39 D CB 0.190 40.974 40.800 -0.026 0.000 0.922 39 D HN 0.595 nan 8.370 nan 0.000 0.518 40 A N 0.283 123.010 122.820 -0.154 0.000 2.332 40 A HA 0.567 4.888 4.320 0.002 0.000 0.258 40 A C 1.462 178.979 177.584 -0.111 0.000 1.087 40 A CA 0.210 52.163 52.037 -0.141 0.000 0.802 40 A CB 0.757 19.645 19.000 -0.185 0.000 1.042 40 A HN 0.111 nan 8.150 nan 0.000 0.489 41 A N 0.500 123.272 122.820 -0.079 0.000 2.014 41 A HA 0.025 4.346 4.320 0.002 0.000 0.218 41 A C 2.321 179.879 177.584 -0.044 0.000 1.163 41 A CA 1.939 53.945 52.037 -0.051 0.000 0.652 41 A CB -0.885 18.091 19.000 -0.040 0.000 0.808 41 A HN 1.593 nan 8.150 nan 0.000 0.449 42 S N -1.598 114.065 115.700 -0.062 0.000 2.402 42 S HA -0.156 4.315 4.470 0.002 0.000 0.229 42 S C 0.930 175.532 174.600 0.005 0.000 1.021 42 S CA 1.151 59.329 58.200 -0.036 0.000 0.974 42 S CB -0.268 62.901 63.200 -0.052 0.000 0.800 42 S HN 0.514 nan 8.310 nan 0.000 0.484 43 Q N 0.254 120.046 119.800 -0.012 0.000 2.481 43 Q HA -0.121 4.220 4.340 0.002 0.000 0.272 43 Q C -0.770 175.424 176.000 0.323 0.000 1.157 43 Q CA 0.960 56.843 55.803 0.135 0.000 0.935 43 Q CB -1.315 27.506 28.738 0.137 0.000 1.338 43 Q HN 0.625 nan 8.270 nan 0.000 0.494 44 R N -0.261 120.395 120.500 0.259 0.000 2.807 44 R HA 0.525 4.866 4.340 0.002 0.000 0.276 44 R C 0.257 176.808 176.300 0.417 0.000 0.979 44 R CA -1.353 54.919 56.100 0.286 0.000 0.928 44 R CB 0.785 31.156 30.300 0.118 0.000 1.191 44 R HN 0.154 nan 8.270 nan 0.000 0.471 45 M N 1.787 121.625 119.600 0.397 0.000 2.238 45 M HA 0.066 4.547 4.480 0.002 0.000 0.350 45 M C -0.408 176.069 176.300 0.295 0.000 1.321 45 M CA 1.107 56.636 55.300 0.381 0.000 1.097 45 M CB 0.237 33.022 32.600 0.308 0.000 1.713 45 M HN 0.356 nan 8.290 nan 0.000 0.455 46 E N 6.656 126.958 120.200 0.170 0.000 2.227 46 E HA 0.498 4.849 4.350 0.002 0.000 0.268 46 E C -2.489 174.094 176.600 -0.028 0.000 0.907 46 E CA -2.135 54.229 56.400 -0.060 0.000 0.786 46 E CB 1.212 30.857 29.700 -0.092 0.000 1.191 46 E HN 0.483 nan 8.360 nan 0.000 0.411 47 P HA 0.084 nan 4.420 nan 0.000 0.271 47 P C -0.277 176.954 177.300 -0.116 0.000 1.216 47 P CA -0.172 62.892 63.100 -0.060 0.000 0.771 47 P CB 0.862 32.439 31.700 -0.205 0.000 0.864 48 R N 0.924 121.342 120.500 -0.136 0.000 2.590 48 R HA 0.484 4.825 4.340 0.002 0.000 0.410 48 R C -0.080 176.077 176.300 -0.238 0.000 1.010 48 R CA -0.317 55.673 56.100 -0.182 0.000 1.155 48 R CB 0.783 30.965 30.300 -0.198 0.000 1.455 48 R HN 0.545 nan 8.270 nan 0.000 0.567 49 A N 0.963 123.573 122.820 -0.350 0.000 2.449 49 A HA 0.627 4.948 4.320 0.002 0.000 0.302 49 A C -2.151 175.140 177.584 -0.488 0.000 1.048 49 A CA -1.325 50.379 52.037 -0.555 0.000 0.708 49 A CB 1.885 20.142 19.000 -1.238 0.000 1.274 49 A HN -0.193 nan 8.150 nan 0.000 0.410 50 P HA -0.173 nan 4.420 nan 0.000 0.216 50 P C 1.352 178.618 177.300 -0.057 0.000 1.153 50 P CA 1.839 64.871 63.100 -0.113 0.000 0.858 50 P CB -0.125 31.584 31.700 0.015 0.000 0.789 51 W N -1.388 119.930 121.300 0.030 0.000 2.800 51 W HA 0.126 4.787 4.660 0.002 0.000 0.249 51 W C 1.173 177.714 176.519 0.036 0.000 1.294 51 W CA -0.135 57.225 57.345 0.026 0.000 1.402 51 W CB -1.208 28.252 29.460 0.001 0.000 1.126 51 W HN -0.098 nan 8.180 nan 0.000 0.652 52 I N 1.750 122.192 120.570 -0.214 0.000 3.226 52 I HA -0.033 4.138 4.170 0.002 0.000 0.277 52 I C 2.144 178.398 176.117 0.228 0.000 1.243 52 I CA 0.932 62.200 61.300 -0.052 0.000 1.459 52 I CB -0.298 37.582 38.000 -0.200 0.000 1.093 52 I HN -0.124 nan 8.210 nan 0.000 0.453 53 E N 0.251 120.550 120.200 0.165 0.000 2.204 53 E HA -0.273 4.078 4.350 0.002 0.000 0.195 53 E C 1.896 178.657 176.600 0.269 0.000 0.990 53 E CA 1.227 57.752 56.400 0.208 0.000 0.821 53 E CB -0.144 29.585 29.700 0.048 0.000 0.750 53 E HN 0.700 nan 8.360 nan 0.000 0.477 54 Q N 0.996 120.924 119.800 0.213 0.000 2.364 54 Q HA -0.065 4.276 4.340 0.002 0.000 0.207 54 Q C 0.231 176.362 176.000 0.218 0.000 0.970 54 Q CA 0.581 56.498 55.803 0.190 0.000 0.888 54 Q CB -0.052 28.774 28.738 0.147 0.000 0.951 54 Q HN 0.018 nan 8.270 nan 0.000 0.469 55 E N 1.819 122.156 120.200 0.228 0.000 2.442 55 E HA 0.113 4.464 4.350 0.002 0.000 0.262 55 E C 0.285 177.064 176.600 0.298 0.000 1.004 55 E CA 0.706 57.158 56.400 0.087 0.000 0.928 55 E CB 0.537 29.950 29.700 -0.478 0.000 0.937 55 E HN 0.378 nan 8.360 nan 0.000 0.446 56 G N 2.474 111.405 108.800 0.218 0.000 2.563 56 G HA2 0.206 4.167 3.960 0.002 0.000 0.283 56 G HA3 0.206 4.167 3.960 0.002 0.000 0.283 56 G C -1.533 173.586 174.900 0.365 0.000 1.309 56 G CA -0.840 44.427 45.100 0.279 0.000 1.022 56 G HN 0.322 nan 8.290 nan 0.000 0.501 57 P HA -0.049 nan 4.420 nan 0.000 0.218 57 P C 1.046 178.491 177.300 0.243 0.000 1.149 57 P CA 1.083 64.371 63.100 0.313 0.000 0.817 57 P CB 0.332 32.155 31.700 0.205 0.000 0.785 58 E N -1.200 119.114 120.200 0.191 0.000 2.153 58 E HA -0.187 4.164 4.350 0.002 0.000 0.194 58 E C 2.044 178.715 176.600 0.117 0.000 0.988 58 E CA 0.911 57.397 56.400 0.144 0.000 0.811 58 E CB -0.935 28.850 29.700 0.141 0.000 0.746 58 E HN 0.326 nan 8.360 nan 0.000 0.466 59 Y N -0.697 119.591 120.300 -0.020 0.000 2.109 59 Y HA -0.213 4.338 4.550 0.001 0.000 0.285 59 Y C 1.580 177.315 175.900 -0.275 0.000 1.131 59 Y CA 1.626 59.601 58.100 -0.209 0.000 1.121 59 Y CB -0.404 37.846 38.460 -0.349 0.000 0.987 59 Y HN 0.051 nan 8.280 nan 0.000 0.495 60 W N 0.937 122.335 121.300 0.163 0.000 2.358 60 W HA -0.176 4.485 4.660 0.002 0.000 0.303 60 W C 2.109 178.610 176.519 -0.031 0.000 1.208 60 W CA 1.110 58.480 57.345 0.042 0.000 1.274 60 W CB -0.449 29.087 29.460 0.127 0.000 1.138 60 W HN 0.086 nan 8.180 nan 0.000 0.515 61 D N -0.536 119.974 120.400 0.184 0.000 2.117 61 D HA -0.112 4.529 4.640 0.002 0.000 0.198 61 D C 2.398 178.696 176.300 -0.004 0.000 0.982 61 D CA 1.822 55.879 54.000 0.094 0.000 0.828 61 D CB -1.106 39.747 40.800 0.089 0.000 0.967 61 D HN 0.219 nan 8.370 nan 0.000 0.464 62 G N 0.837 109.597 108.800 -0.066 0.000 2.394 62 G HA2 -0.200 3.761 3.960 0.002 0.000 0.215 62 G HA3 -0.200 3.761 3.960 0.002 0.000 0.215 62 G C 1.520 176.294 174.900 -0.210 0.000 1.165 62 G CA 0.327 45.355 45.100 -0.120 0.000 0.784 62 G HN 0.112 nan 8.290 nan 0.000 0.535 63 E N 0.657 120.646 120.200 -0.352 0.000 2.110 63 E HA -0.092 4.259 4.350 0.002 0.000 0.193 63 E C 2.738 179.202 176.600 -0.228 0.000 0.988 63 E CA 1.298 57.462 56.400 -0.394 0.000 0.804 63 E CB -0.779 28.531 29.700 -0.650 0.000 0.745 63 E HN 0.318 nan 8.360 nan 0.000 0.458 64 T N 1.264 115.751 114.554 -0.111 0.000 2.708 64 T HA -0.170 4.181 4.350 0.002 0.000 0.266 64 T C 1.931 176.542 174.700 -0.149 0.000 1.037 64 T CA 1.457 63.512 62.100 -0.076 0.000 1.146 64 T CB -0.134 68.766 68.868 0.054 0.000 0.865 64 T HN 0.166 nan 8.240 nan 0.000 0.435 65 R N 1.158 121.593 120.500 -0.108 0.000 2.083 65 R HA -0.123 4.218 4.340 0.002 0.000 0.237 65 R C 2.245 178.461 176.300 -0.140 0.000 1.137 65 R CA 1.625 57.661 56.100 -0.107 0.000 0.951 65 R CB -0.103 30.153 30.300 -0.072 0.000 0.851 65 R HN 0.337 nan 8.270 nan 0.000 0.434 66 K N -0.264 120.043 120.400 -0.154 0.000 2.097 66 K HA -0.069 4.252 4.320 0.002 0.000 0.205 66 K C 1.996 178.515 176.600 -0.136 0.000 1.050 66 K CA 1.123 57.339 56.287 -0.120 0.000 0.938 66 K CB -0.120 32.293 32.500 -0.146 0.000 0.718 66 K HN 0.051 nan 8.250 nan 0.000 0.442 67 V N 1.781 121.519 119.914 -0.293 0.000 2.453 67 V HA -0.210 3.911 4.120 0.002 0.000 0.247 67 V C 1.718 177.541 176.094 -0.452 0.000 1.048 67 V CA 1.684 63.768 62.300 -0.361 0.000 1.049 67 V CB -0.158 31.442 31.823 -0.371 0.000 0.672 67 V HN 0.241 nan 8.190 nan 0.000 0.457 68 K N -0.006 120.097 120.400 -0.495 0.000 2.147 68 K HA -0.077 4.244 4.320 0.002 0.000 0.205 68 K C 2.183 178.596 176.600 -0.312 0.000 1.049 68 K CA 1.345 57.378 56.287 -0.422 0.000 0.936 68 K CB -0.325 32.023 32.500 -0.253 0.000 0.722 68 K HN 0.552 nan 8.250 nan 0.000 0.446 69 A N 0.880 123.569 122.820 -0.218 0.000 1.897 69 A HA -0.157 4.164 4.320 0.002 0.000 0.215 69 A C 1.643 179.091 177.584 -0.227 0.000 1.181 69 A CA 1.337 53.267 52.037 -0.178 0.000 0.620 69 A CB -0.651 18.273 19.000 -0.125 0.000 0.821 69 A HN 0.244 nan 8.150 nan 0.000 0.443 70 H N 0.626 119.462 119.070 -0.390 0.000 2.352 70 H HA -0.129 4.428 4.556 0.001 0.000 0.299 70 H C 2.720 177.662 175.328 -0.643 0.000 1.097 70 H CA 2.046 57.796 56.048 -0.495 0.000 1.311 70 H CB -0.213 29.257 29.762 -0.487 0.000 1.377 70 H HN 0.657 nan 8.280 nan 0.000 0.504 71 S N 0.126 115.341 115.700 -0.809 0.000 2.368 71 S HA -0.187 4.284 4.470 0.002 0.000 0.224 71 S C 1.955 176.316 174.600 -0.399 0.000 1.029 71 S CA 0.969 58.516 58.200 -1.088 0.000 0.988 71 S CB -0.051 62.337 63.200 -1.353 0.000 0.838 71 S HN 0.354 nan 8.310 nan 0.000 0.462 72 Q N 0.615 120.240 119.800 -0.292 0.000 2.124 72 Q HA -0.050 4.291 4.340 0.002 0.000 0.202 72 Q C 2.347 178.281 176.000 -0.110 0.000 0.977 72 Q CA 1.707 57.418 55.803 -0.153 0.000 0.850 72 Q CB -1.241 27.419 28.738 -0.131 0.000 0.901 72 Q HN 0.627 nan 8.270 nan 0.000 0.429 73 T N 0.123 114.582 114.554 -0.159 0.000 2.821 73 T HA -0.115 4.236 4.350 0.002 0.000 0.267 73 T C 1.451 176.164 174.700 0.021 0.000 1.046 73 T CA 0.900 62.931 62.100 -0.115 0.000 1.139 73 T CB -0.036 68.702 68.868 -0.217 0.000 0.871 73 T HN 0.277 nan 8.240 nan 0.000 0.454 74 H N 1.123 120.182 119.070 -0.019 0.000 2.428 74 H HA 0.169 4.726 4.556 0.001 0.000 0.296 74 H C 2.479 177.835 175.328 0.047 0.000 1.062 74 H CA 0.859 56.952 56.048 0.074 0.000 1.350 74 H CB -0.018 29.847 29.762 0.171 0.000 1.403 74 H HN 0.317 nan 8.280 nan 0.000 0.533 75 R N -0.176 120.402 120.500 0.131 0.000 2.081 75 R HA -0.084 4.257 4.340 0.002 0.000 0.235 75 R C 2.329 178.648 176.300 0.031 0.000 1.131 75 R CA 1.296 57.438 56.100 0.070 0.000 0.960 75 R CB -0.313 30.004 30.300 0.028 0.000 0.856 75 R HN 0.103 nan 8.270 nan 0.000 0.436 76 V N 1.693 121.615 119.914 0.012 0.000 2.295 76 V HA -0.254 3.867 4.120 0.002 0.000 0.246 76 V C 1.649 177.716 176.094 -0.046 0.000 1.049 76 V CA 1.972 64.259 62.300 -0.022 0.000 1.024 76 V CB -0.504 31.301 31.823 -0.030 0.000 0.648 76 V HN 0.254 nan 8.190 nan 0.000 0.447 77 D N 0.233 120.632 120.400 -0.000 0.000 2.116 77 D HA -0.180 4.461 4.640 0.002 0.000 0.193 77 D C 2.134 178.344 176.300 -0.150 0.000 0.998 77 D CA 1.374 55.340 54.000 -0.055 0.000 0.836 77 D CB -0.366 40.497 40.800 0.105 0.000 0.951 77 D HN 0.347 nan 8.370 nan 0.000 0.449 78 L N 0.425 121.615 121.223 -0.055 0.000 2.042 78 L HA -0.108 4.233 4.340 0.002 0.000 0.210 78 L C 2.584 179.400 176.870 -0.090 0.000 1.076 78 L CA 1.552 56.368 54.840 -0.040 0.000 0.749 78 L CB -0.619 41.476 42.059 0.061 0.000 0.893 78 L HN 0.103 nan 8.230 nan 0.000 0.432 79 G N -1.374 107.375 108.800 -0.085 0.000 2.408 79 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 79 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 79 G C 1.569 176.350 174.900 -0.198 0.000 1.150 79 G CA 1.100 46.139 45.100 -0.102 0.000 0.776 79 G HN 0.273 nan 8.290 nan 0.000 0.542 80 T N 1.544 115.926 114.554 -0.287 0.000 2.708 80 T HA -0.069 4.282 4.350 0.002 0.000 0.266 80 T C 2.425 176.669 174.700 -0.760 0.000 1.037 80 T CA 1.012 62.795 62.100 -0.527 0.000 1.146 80 T CB -0.246 68.278 68.868 -0.573 0.000 0.865 80 T HN 0.149 nan 8.240 nan 0.000 0.435 81 L N 0.582 121.424 121.223 -0.636 0.000 2.131 81 L HA -0.053 4.288 4.340 0.002 0.000 0.210 81 L C 2.830 179.564 176.870 -0.226 0.000 1.092 81 L CA 1.196 55.690 54.840 -0.576 0.000 0.759 81 L CB -0.494 40.929 42.059 -1.061 0.000 0.903 81 L HN 0.161 nan 8.230 nan 0.000 0.435 82 R N 0.389 120.772 120.500 -0.195 0.000 2.096 82 R HA -0.133 4.208 4.340 0.002 0.000 0.235 82 R C 2.227 178.511 176.300 -0.027 0.000 1.127 82 R CA 1.431 57.486 56.100 -0.075 0.000 0.968 82 R CB -0.451 29.805 30.300 -0.072 0.000 0.861 82 R HN 0.377 nan 8.270 nan 0.000 0.440 83 G N 0.064 108.805 108.800 -0.097 0.000 2.421 83 G HA2 -0.268 3.693 3.960 0.002 0.000 0.216 83 G HA3 -0.268 3.693 3.960 0.002 0.000 0.216 83 G C 1.001 175.926 174.900 0.043 0.000 1.171 83 G CA 0.577 45.648 45.100 -0.049 0.000 0.775 83 G HN 0.297 nan 8.290 nan 0.000 0.543 84 Y N -0.317 119.893 120.300 -0.150 0.000 2.256 84 Y HA -0.020 4.531 4.550 0.002 0.000 0.288 84 Y C 1.999 177.693 175.900 -0.343 0.000 1.155 84 Y CA 0.122 58.048 58.100 -0.290 0.000 1.203 84 Y CB -0.602 37.596 38.460 -0.436 0.000 0.980 84 Y HN 0.325 nan 8.280 nan 0.000 0.530 85 Y N -0.555 119.817 120.300 0.120 0.000 2.485 85 Y HA 0.159 4.710 4.550 0.001 0.000 0.260 85 Y C 0.855 176.791 175.900 0.060 0.000 1.173 85 Y CA -0.472 57.685 58.100 0.096 0.000 1.252 85 Y CB -0.293 38.246 38.460 0.131 0.000 1.123 85 Y HN 0.026 nan 8.280 nan 0.000 0.524 86 N N 1.820 120.602 118.700 0.137 0.000 2.705 86 N HA -0.243 4.498 4.740 0.002 0.000 0.255 86 N C -0.911 174.657 175.510 0.098 0.000 1.008 86 N CA 0.641 53.745 53.050 0.091 0.000 0.742 86 N CB -0.863 37.667 38.487 0.072 0.000 0.906 86 N HN 0.516 nan 8.380 nan 0.000 0.541 87 Q N -0.343 119.511 119.800 0.090 0.000 2.248 87 Q HA 0.507 4.848 4.340 0.002 0.000 0.263 87 Q C 0.050 176.099 176.000 0.081 0.000 1.007 87 Q CA -0.752 55.104 55.803 0.088 0.000 0.877 87 Q CB 1.587 30.344 28.738 0.031 0.000 1.315 87 Q HN 0.375 nan 8.270 nan 0.000 0.454 88 S N 0.155 115.919 115.700 0.107 0.000 2.614 88 S HA -0.011 4.460 4.470 0.002 0.000 0.265 88 S C 1.047 175.709 174.600 0.102 0.000 1.303 88 S CA -0.358 57.895 58.200 0.088 0.000 1.000 88 S CB 0.954 64.201 63.200 0.078 0.000 0.935 88 S HN 0.766 nan 8.310 nan 0.000 0.551 89 E N 1.641 121.884 120.200 0.071 0.000 2.171 89 E HA -0.175 4.176 4.350 0.002 0.000 0.197 89 E C 1.823 178.469 176.600 0.075 0.000 0.997 89 E CA 1.589 58.029 56.400 0.066 0.000 0.810 89 E CB -0.465 29.261 29.700 0.043 0.000 0.738 89 E HN 0.707 nan 8.360 nan 0.000 0.467 90 A N 0.393 123.254 122.820 0.069 0.000 2.021 90 A HA 0.191 4.512 4.320 0.002 0.000 0.216 90 A C 1.431 179.036 177.584 0.036 0.000 1.163 90 A CA 0.884 52.948 52.037 0.045 0.000 0.676 90 A CB -0.263 18.757 19.000 0.034 0.000 0.818 90 A HN 0.233 nan 8.150 nan 0.000 0.453 91 G N -0.557 108.279 108.800 0.060 0.000 2.425 91 G HA2 0.421 4.382 3.960 0.002 0.000 0.302 91 G HA3 0.421 4.382 3.960 0.002 0.000 0.302 91 G C -0.133 174.707 174.900 -0.100 0.000 1.159 91 G CA 0.253 45.331 45.100 -0.038 0.000 0.865 91 G HN 0.226 nan 8.290 nan 0.000 0.515 92 S N 0.331 115.895 115.700 -0.228 0.000 2.513 92 S HA 0.449 4.920 4.470 0.002 0.000 0.276 92 S C -0.326 173.971 174.600 -0.506 0.000 1.254 92 S CA -0.682 57.392 58.200 -0.210 0.000 1.053 92 S CB 0.103 63.227 63.200 -0.126 0.000 0.958 92 S HN 0.573 nan 8.310 nan 0.000 0.491 93 H N 1.953 121.017 119.070 -0.009 0.000 2.834 93 H HA 0.491 5.048 4.556 0.002 0.000 0.369 93 H C -0.712 174.607 175.328 -0.015 0.000 1.174 93 H CA -0.630 55.386 56.048 -0.053 0.000 1.165 93 H CB 1.957 31.738 29.762 0.031 0.000 1.820 93 H HN 0.527 nan 8.280 nan 0.000 0.558 94 T N 1.813 116.398 114.554 0.051 0.000 2.881 94 T HA 0.329 4.680 4.350 0.002 0.000 0.291 94 T C -0.269 174.506 174.700 0.125 0.000 0.990 94 T CA -0.622 61.509 62.100 0.051 0.000 0.976 94 T CB 1.439 70.299 68.868 -0.015 0.000 0.970 94 T HN 0.180 nan 8.240 nan 0.000 0.438 95 V N 3.889 123.869 119.914 0.111 0.000 2.435 95 V HA 0.512 4.633 4.120 0.002 0.000 0.290 95 V C -0.221 175.863 176.094 -0.016 0.000 1.030 95 V CA -0.750 61.591 62.300 0.070 0.000 0.881 95 V CB 1.696 33.446 31.823 -0.121 0.000 0.983 95 V HN 0.819 nan 8.190 nan 0.000 0.445 96 Q N 3.271 123.120 119.800 0.081 0.000 2.394 96 Q HA 0.714 5.055 4.340 0.002 0.000 0.273 96 Q C -0.777 175.291 176.000 0.113 0.000 1.089 96 Q CA -0.786 55.086 55.803 0.114 0.000 0.812 96 Q CB 3.236 32.051 28.738 0.130 0.000 1.353 96 Q HN 0.669 nan 8.270 nan 0.000 0.438 97 R N 2.161 122.767 120.500 0.177 0.000 2.651 97 R HA 0.581 4.922 4.340 0.002 0.000 0.278 97 R C -1.797 174.642 176.300 0.232 0.000 1.010 97 R CA -0.579 55.524 56.100 0.005 0.000 0.896 97 R CB 1.754 31.951 30.300 -0.172 0.000 1.211 97 R HN 0.621 nan 8.270 nan 0.000 0.456 98 M N 5.032 124.698 119.600 0.109 0.000 2.326 98 M HA 0.364 4.845 4.480 0.002 0.000 0.292 98 M C -2.116 174.274 176.300 0.150 0.000 1.081 98 M CA -0.607 54.712 55.300 0.031 0.000 0.919 98 M CB 1.817 34.425 32.600 0.013 0.000 1.634 98 M HN 0.718 nan 8.290 nan 0.000 0.451 99 Y N 1.644 122.034 120.300 0.151 0.000 2.615 99 Y HA 0.954 5.504 4.550 0.001 0.000 0.341 99 Y C -0.495 175.599 175.900 0.322 0.000 1.089 99 Y CA -0.451 57.834 58.100 0.308 0.000 1.049 99 Y CB 1.222 39.967 38.460 0.475 0.000 1.296 99 Y HN 0.991 nan 8.280 nan 0.000 0.470 100 G N -0.604 108.618 108.800 0.704 0.000 2.327 100 G HA2 0.465 4.426 3.960 0.002 0.000 0.291 100 G HA3 0.465 4.426 3.960 0.002 0.000 0.291 100 G C -1.630 173.588 174.900 0.530 0.000 1.290 100 G CA -0.443 44.993 45.100 0.560 0.000 0.857 100 G HN 1.649 nan 8.290 nan 0.000 0.520 101 c N -0.932 117.904 118.600 0.393 0.000 2.994 101 c HA 0.916 5.487 4.570 0.002 0.000 0.304 101 c C -1.260 172.954 174.090 0.206 0.000 1.273 101 c CA -1.205 55.319 56.329 0.325 0.000 1.537 101 c CB 1.672 44.374 42.510 0.320 0.000 2.001 101 c HN 0.753 nan 8.230 nan 0.000 0.471 102 D N 0.843 121.291 120.400 0.079 0.000 2.252 102 D HA 0.681 5.322 4.640 0.002 0.000 0.245 102 D C -0.155 176.082 176.300 -0.105 0.000 1.009 102 D CA -0.135 53.870 54.000 0.009 0.000 0.870 102 D CB 2.097 42.908 40.800 0.019 0.000 1.251 102 D HN 0.906 nan 8.370 nan 0.000 0.460 103 V N -1.613 118.273 119.914 -0.047 0.000 2.960 103 V HA 0.967 5.088 4.120 0.002 0.000 0.315 103 V C 0.606 176.704 176.094 0.006 0.000 1.087 103 V CA -0.723 61.561 62.300 -0.026 0.000 0.982 103 V CB 1.502 33.325 31.823 0.000 0.000 1.039 103 V HN 0.511 nan 8.190 nan 0.000 0.437 104 G N 0.851 109.682 108.800 0.052 0.000 2.531 104 G HA2 0.382 4.343 3.960 0.002 0.000 0.253 104 G HA3 0.382 4.343 3.960 0.002 0.000 0.253 104 G C 0.766 175.780 174.900 0.191 0.000 1.439 104 G CA 0.199 45.343 45.100 0.073 0.000 1.056 104 G HN 0.868 nan 8.290 nan 0.000 0.555 105 S N 0.255 116.053 115.700 0.162 0.000 2.428 105 S HA -0.093 4.378 4.470 0.002 0.000 0.230 105 S C 1.821 176.562 174.600 0.235 0.000 1.014 105 S CA 1.557 59.886 58.200 0.216 0.000 0.957 105 S CB -0.201 63.059 63.200 0.101 0.000 0.784 105 S HN 0.715 nan 8.310 nan 0.000 0.499 106 D N -1.150 119.354 120.400 0.174 0.000 2.349 106 D HA -0.079 4.562 4.640 0.002 0.000 0.224 106 D C -0.181 176.252 176.300 0.221 0.000 1.029 106 D CA -0.048 54.016 54.000 0.106 0.000 0.879 106 D CB -0.500 40.340 40.800 0.068 0.000 0.906 106 D HN 0.343 nan 8.370 nan 0.000 0.528 107 W N 0.818 122.139 121.300 0.034 0.000 4.141 107 W HA -0.246 4.414 4.660 0.001 0.000 0.336 107 W C -0.162 176.379 176.519 0.037 0.000 1.258 107 W CA -0.481 56.888 57.345 0.040 0.000 0.747 107 W CB -2.581 26.891 29.460 0.021 0.000 2.338 107 W HN 0.097 nan 8.180 nan 0.000 1.410 108 R N -0.241 120.397 120.500 0.229 0.000 2.674 108 R HA 0.523 4.864 4.340 0.002 0.000 0.266 108 R C 0.278 176.679 176.300 0.169 0.000 1.016 108 R CA -1.329 54.878 56.100 0.178 0.000 1.062 108 R CB 0.542 30.926 30.300 0.141 0.000 1.142 108 R HN -0.163 nan 8.270 nan 0.000 0.517 109 F N 1.820 121.794 119.950 0.041 0.000 2.604 109 F HA -0.120 4.407 4.527 0.000 0.000 0.393 109 F C 0.645 176.459 175.800 0.024 0.000 1.043 109 F CA 0.375 58.390 58.000 0.024 0.000 1.227 109 F CB 0.420 39.422 39.000 0.004 0.000 1.016 109 F HN 0.386 nan 8.300 nan 0.000 0.556 110 L N 5.292 126.110 121.223 -0.676 0.000 2.519 110 L HA 0.431 4.771 4.340 0.002 0.000 0.194 110 L C 0.121 176.525 176.870 -0.778 0.000 1.072 110 L CA 0.668 55.207 54.840 -0.502 0.000 0.845 110 L CB -0.083 41.823 42.059 -0.255 0.000 1.138 110 L HN 0.688 nan 8.230 nan 0.000 0.487 111 R N -1.493 118.378 120.500 -1.048 0.000 2.680 111 R HA 0.580 4.921 4.340 0.002 0.000 0.269 111 R C -1.245 174.696 176.300 -0.598 0.000 1.026 111 R CA -0.228 55.432 56.100 -0.733 0.000 0.889 111 R CB 1.661 31.718 30.300 -0.405 0.000 1.241 111 R HN 0.210 nan 8.270 nan 0.000 0.463 112 G N 1.309 109.952 108.800 -0.262 0.000 2.533 112 G HA2 0.667 4.628 3.960 0.002 0.000 0.304 112 G HA3 0.667 4.628 3.960 0.002 0.000 0.304 112 G C -1.930 172.810 174.900 -0.266 0.000 1.263 112 G CA -0.339 44.783 45.100 0.037 0.000 0.964 112 G HN 0.373 nan 8.290 nan 0.000 0.479 113 Y N -0.277 120.188 120.300 0.276 0.000 2.504 113 Y HA 0.580 5.132 4.550 0.002 0.000 0.344 113 Y C -0.408 175.741 175.900 0.416 0.000 1.023 113 Y CA -0.967 57.299 58.100 0.277 0.000 1.020 113 Y CB 2.741 41.330 38.460 0.215 0.000 1.282 113 Y HN 0.655 nan 8.280 nan 0.000 0.454 114 H N 3.693 123.034 119.070 0.452 0.000 3.240 114 H HA 0.307 4.864 4.556 0.001 0.000 0.329 114 H C -1.835 173.830 175.328 0.561 0.000 1.024 114 H CA -0.471 55.878 56.048 0.501 0.000 1.487 114 H CB 1.518 31.536 29.762 0.426 0.000 1.909 114 H HN 0.948 nan 8.280 nan 0.000 0.465 115 Q N 4.147 124.116 119.800 0.281 0.000 2.462 115 Q HA 0.401 4.742 4.340 0.002 0.000 0.285 115 Q C -1.797 174.400 176.000 0.330 0.000 1.035 115 Q CA -1.078 54.985 55.803 0.434 0.000 0.799 115 Q CB 2.715 31.687 28.738 0.389 0.000 1.452 115 Q HN 0.412 nan 8.270 nan 0.000 0.404 116 Y N -0.477 120.036 120.300 0.355 0.000 2.536 116 Y HA 0.821 5.372 4.550 0.001 0.000 0.347 116 Y C -0.524 175.580 175.900 0.340 0.000 1.000 116 Y CA -0.829 57.482 58.100 0.352 0.000 1.051 116 Y CB 2.857 41.569 38.460 0.420 0.000 1.259 116 Y HN 0.897 nan 8.280 nan 0.000 0.468 117 A N 1.554 124.639 122.820 0.442 0.000 2.475 117 A HA 0.689 5.010 4.320 0.002 0.000 0.301 117 A C -2.521 175.268 177.584 0.342 0.000 1.059 117 A CA -0.620 51.636 52.037 0.364 0.000 0.710 117 A CB 1.305 20.445 19.000 0.234 0.000 1.288 117 A HN 0.610 nan 8.150 nan 0.000 0.408 118 Y N 1.228 121.612 120.300 0.140 0.000 2.361 118 Y HA 0.436 4.987 4.550 0.001 0.000 0.337 118 Y C -0.241 175.663 175.900 0.007 0.000 0.965 118 Y CA -1.094 57.012 58.100 0.011 0.000 1.091 118 Y CB 1.199 39.596 38.460 -0.105 0.000 1.182 118 Y HN 0.887 nan 8.280 nan 0.000 0.450 119 D N 4.543 124.697 120.400 -0.410 0.000 2.708 119 D HA -0.189 4.452 4.640 0.002 0.000 0.236 119 D C 1.171 177.384 176.300 -0.145 0.000 1.146 119 D CA 1.981 55.772 54.000 -0.349 0.000 0.662 119 D CB -1.116 39.371 40.800 -0.522 0.000 1.059 119 D HN 1.272 nan 8.370 nan 0.000 0.428 120 G N -0.478 108.292 108.800 -0.050 0.000 2.176 120 G HA2 -0.354 3.607 3.960 0.002 0.000 0.253 120 G HA3 -0.354 3.607 3.960 0.002 0.000 0.253 120 G C 0.294 175.214 174.900 0.034 0.000 0.979 120 G CA 0.668 45.765 45.100 -0.005 0.000 0.641 120 G HN 0.609 nan 8.290 nan 0.000 0.530 121 K N 0.879 121.316 120.400 0.062 0.000 2.270 121 K HA 0.446 4.767 4.320 0.002 0.000 0.255 121 K C -0.741 175.967 176.600 0.180 0.000 0.936 121 K CA -0.886 55.460 56.287 0.099 0.000 0.809 121 K CB 0.820 33.369 32.500 0.081 0.000 1.131 121 K HN -0.018 nan 8.250 nan 0.000 0.427 122 D N 3.139 123.642 120.400 0.172 0.000 2.658 122 D HA -0.135 4.506 4.640 0.002 0.000 0.230 122 D C 0.059 176.524 176.300 0.275 0.000 1.118 122 D CA 0.789 54.919 54.000 0.216 0.000 0.848 122 D CB 0.297 41.194 40.800 0.161 0.000 1.160 122 D HN 0.489 nan 8.370 nan 0.000 0.497 123 Y N 3.224 123.647 120.300 0.206 0.000 2.453 123 Y HA 0.377 4.928 4.550 0.002 0.000 0.273 123 Y C 0.327 176.303 175.900 0.126 0.000 1.130 123 Y CA 0.140 58.352 58.100 0.186 0.000 1.271 123 Y CB 0.586 39.185 38.460 0.232 0.000 1.253 123 Y HN 0.432 nan 8.280 nan 0.000 0.512 124 I N 0.732 121.430 120.570 0.214 0.000 2.752 124 I HA 0.657 4.828 4.170 0.002 0.000 0.295 124 I C -1.862 174.527 176.117 0.454 0.000 1.219 124 I CA -1.036 60.340 61.300 0.127 0.000 1.030 124 I CB 2.040 39.910 38.000 -0.215 0.000 1.259 124 I HN 0.178 nan 8.210 nan 0.000 0.423 125 A N 6.499 129.622 122.820 0.506 0.000 2.427 125 A HA 0.618 4.939 4.320 0.002 0.000 0.298 125 A C -1.579 176.355 177.584 0.582 0.000 1.036 125 A CA -0.523 51.849 52.037 0.559 0.000 0.701 125 A CB 1.563 20.780 19.000 0.362 0.000 1.250 125 A HN 0.633 nan 8.150 nan 0.000 0.412 126 L N 2.286 123.804 121.223 0.492 0.000 2.462 126 L HA 0.237 4.578 4.340 0.002 0.000 0.272 126 L C 0.593 177.464 176.870 0.001 0.000 1.166 126 L CA 0.677 55.475 54.840 -0.071 0.000 0.880 126 L CB 0.006 41.996 42.059 -0.114 0.000 1.142 126 L HN 0.716 nan 8.230 nan 0.000 0.473 127 K N 3.395 123.732 120.400 -0.105 0.000 2.118 127 K HA 0.032 4.353 4.320 0.002 0.000 0.240 127 K C 0.837 177.397 176.600 -0.066 0.000 1.035 127 K CA -0.269 55.994 56.287 -0.039 0.000 0.899 127 K CB 0.505 32.980 32.500 -0.042 0.000 1.085 127 K HN 0.684 nan 8.250 nan 0.000 0.498 128 E N 1.119 121.292 120.200 -0.046 0.000 2.153 128 E HA -0.221 4.130 4.350 0.002 0.000 0.194 128 E C 0.987 177.556 176.600 -0.052 0.000 0.988 128 E CA 1.751 58.110 56.400 -0.069 0.000 0.811 128 E CB 0.069 29.738 29.700 -0.052 0.000 0.746 128 E HN 0.567 nan 8.360 nan 0.000 0.466 129 D N 0.022 120.391 120.400 -0.050 0.000 2.348 129 D HA -0.168 4.473 4.640 0.002 0.000 0.216 129 D C 1.004 177.268 176.300 -0.060 0.000 0.970 129 D CA 0.414 54.389 54.000 -0.041 0.000 0.889 129 D CB -0.345 40.433 40.800 -0.037 0.000 0.912 129 D HN 0.367 nan 8.370 nan 0.000 0.524 130 L N -1.121 120.042 121.223 -0.101 0.000 4.040 130 L HA -0.285 4.056 4.340 0.002 0.000 0.410 130 L C 1.032 177.787 176.870 -0.191 0.000 1.187 130 L CA 0.958 55.714 54.840 -0.140 0.000 0.956 130 L CB -1.772 40.248 42.059 -0.065 0.000 2.022 130 L HN 0.456 nan 8.230 nan 0.000 0.897 131 R N -1.372 118.998 120.500 -0.215 0.000 2.519 131 R HA 0.367 4.708 4.340 0.002 0.000 0.375 131 R C 0.083 176.250 176.300 -0.223 0.000 0.926 131 R CA 0.425 56.417 56.100 -0.181 0.000 1.166 131 R CB 0.817 31.072 30.300 -0.075 0.000 1.626 131 R HN 0.256 nan 8.270 nan 0.000 0.529 132 S N -0.812 114.668 115.700 -0.368 0.000 2.596 132 S HA 0.649 5.119 4.470 0.002 0.000 0.270 132 S C -1.555 172.788 174.600 -0.428 0.000 1.155 132 S CA -0.916 57.126 58.200 -0.262 0.000 0.827 132 S CB 1.047 64.208 63.200 -0.064 0.000 1.130 132 S HN 0.288 nan 8.310 nan 0.000 0.467 133 W N 0.360 121.706 121.300 0.078 0.000 2.736 133 W HA 0.600 5.262 4.660 0.003 0.000 0.335 133 W C -0.526 176.019 176.519 0.045 0.000 1.059 133 W CA -0.551 56.846 57.345 0.086 0.000 1.226 133 W CB 2.273 31.777 29.460 0.075 0.000 1.416 133 W HN 0.601 nan 8.180 nan 0.000 0.505 134 T N 2.840 117.578 114.554 0.307 0.000 2.743 134 T HA 0.623 4.974 4.350 0.002 0.000 0.292 134 T C -0.402 174.373 174.700 0.125 0.000 0.972 134 T CA -0.364 61.842 62.100 0.176 0.000 0.967 134 T CB 0.624 69.583 68.868 0.152 0.000 0.926 134 T HN 0.485 nan 8.240 nan 0.000 0.459 135 A N 2.228 125.059 122.820 0.019 0.000 2.651 135 A HA 0.723 5.044 4.320 0.002 0.000 0.290 135 A C 1.014 178.528 177.584 -0.117 0.000 1.185 135 A CA -0.477 51.485 52.037 -0.126 0.000 0.746 135 A CB 0.370 19.222 19.000 -0.248 0.000 1.213 135 A HN 0.853 nan 8.150 nan 0.000 0.429 136 A N 1.513 124.287 122.820 -0.076 0.000 1.855 136 A HA 0.110 4.431 4.320 0.002 0.000 0.215 136 A C 0.826 178.370 177.584 -0.066 0.000 1.191 136 A CA 1.301 53.313 52.037 -0.042 0.000 0.613 136 A CB -0.321 18.681 19.000 0.004 0.000 0.829 136 A HN 0.624 nan 8.150 nan 0.000 0.442 137 D N -0.806 119.545 120.400 -0.081 0.000 2.358 137 D HA 0.248 4.889 4.640 0.002 0.000 0.244 137 D C 1.404 177.615 176.300 -0.147 0.000 1.163 137 D CA -0.259 53.712 54.000 -0.048 0.000 0.945 137 D CB 0.348 41.187 40.800 0.066 0.000 1.152 137 D HN 0.058 nan 8.370 nan 0.000 0.451 138 M N 0.606 120.130 119.600 -0.127 0.000 2.213 138 M HA -0.103 4.378 4.480 0.002 0.000 0.263 138 M C 1.880 177.983 176.300 -0.328 0.000 1.062 138 M CA 0.957 56.141 55.300 -0.193 0.000 1.105 138 M CB -1.097 31.419 32.600 -0.139 0.000 1.385 138 M HN 0.462 nan 8.290 nan 0.000 0.417 139 A N 0.526 123.125 122.820 -0.367 0.000 1.902 139 A HA 0.003 4.324 4.320 0.002 0.000 0.217 139 A C 2.445 179.705 177.584 -0.540 0.000 1.181 139 A CA 2.059 53.764 52.037 -0.553 0.000 0.623 139 A CB -0.868 17.740 19.000 -0.652 0.000 0.818 139 A HN 0.478 nan 8.150 nan 0.000 0.443 140 A N -0.753 121.728 122.820 -0.565 0.000 2.019 140 A HA -0.185 4.136 4.320 0.002 0.000 0.219 140 A C 2.065 179.221 177.584 -0.713 0.000 1.164 140 A CA 1.606 53.076 52.037 -0.944 0.000 0.644 140 A CB -0.494 17.868 19.000 -1.063 0.000 0.805 140 A HN 0.677 nan 8.150 nan 0.000 0.449 141 Q N -0.936 118.517 119.800 -0.579 0.000 2.167 141 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 141 Q C 2.083 177.484 176.000 -0.998 0.000 0.970 141 Q CA 1.707 57.114 55.803 -0.660 0.000 0.855 141 Q CB -0.360 28.112 28.738 -0.444 0.000 0.911 141 Q HN 0.660 nan 8.270 nan 0.000 0.438 142 T N 0.455 114.556 114.554 -0.756 0.000 2.652 142 T HA -0.173 4.178 4.350 0.002 0.000 0.267 142 T C 1.946 176.298 174.700 -0.579 0.000 1.039 142 T CA 1.826 63.550 62.100 -0.627 0.000 1.153 142 T CB -0.507 67.915 68.868 -0.743 0.000 0.863 142 T HN 0.332 nan 8.240 nan 0.000 0.428 143 T N 1.602 115.776 114.554 -0.633 0.000 2.720 143 T HA -0.119 4.232 4.350 0.002 0.000 0.268 143 T C 1.954 176.075 174.700 -0.965 0.000 1.037 143 T CA 1.400 63.046 62.100 -0.757 0.000 1.144 143 T CB -0.228 68.129 68.868 -0.852 0.000 0.864 143 T HN 0.419 nan 8.240 nan 0.000 0.444 144 K N 0.206 120.084 120.400 -0.870 0.000 2.063 144 K HA -0.196 4.125 4.320 0.002 0.000 0.208 144 K C 2.057 178.438 176.600 -0.366 0.000 1.048 144 K CA 1.660 57.532 56.287 -0.691 0.000 0.928 144 K CB -0.212 31.980 32.500 -0.514 0.000 0.713 144 K HN 0.603 nan 8.250 nan 0.000 0.442 145 H N -0.210 118.708 119.070 -0.253 0.000 2.353 145 H HA -0.066 4.491 4.556 0.001 0.000 0.300 145 H C 2.004 177.270 175.328 -0.103 0.000 1.090 145 H CA 1.512 57.473 56.048 -0.145 0.000 1.327 145 H CB 0.182 29.859 29.762 -0.142 0.000 1.383 145 H HN 0.184 nan 8.280 nan 0.000 0.508 146 K N -0.024 120.370 120.400 -0.012 0.000 2.097 146 K HA -0.146 4.175 4.320 0.002 0.000 0.205 146 K C 1.627 178.334 176.600 0.179 0.000 1.050 146 K CA 1.072 57.394 56.287 0.059 0.000 0.938 146 K CB 0.024 32.555 32.500 0.051 0.000 0.718 146 K HN 0.319 nan 8.250 nan 0.000 0.442 147 W N 1.862 123.038 121.300 -0.206 0.000 2.467 147 W HA -0.008 4.652 4.660 0.001 0.000 0.275 147 W C 1.680 178.140 176.519 -0.098 0.000 1.239 147 W CA 0.358 57.570 57.345 -0.222 0.000 1.266 147 W CB -0.509 28.625 29.460 -0.542 0.000 1.112 147 W HN 0.184 nan 8.180 nan 0.000 0.576 148 E N -0.112 120.164 120.200 0.127 0.000 2.072 148 E HA -0.099 4.252 4.350 0.002 0.000 0.190 148 E C 2.335 178.854 176.600 -0.134 0.000 0.982 148 E CA 1.315 57.766 56.400 0.085 0.000 0.803 148 E CB -0.332 29.433 29.700 0.109 0.000 0.755 148 E HN 0.099 nan 8.360 nan 0.000 0.453 149 A N 1.117 123.890 122.820 -0.078 0.000 1.969 149 A HA -0.017 4.304 4.320 0.002 0.000 0.218 149 A C 2.185 179.679 177.584 -0.151 0.000 1.169 149 A CA 1.437 53.397 52.037 -0.129 0.000 0.635 149 A CB -0.260 18.724 19.000 -0.027 0.000 0.810 149 A HN 0.252 nan 8.150 nan 0.000 0.445 150 A N -1.640 121.145 122.820 -0.058 0.000 2.278 150 A HA 0.232 4.553 4.320 0.002 0.000 0.212 150 A C 0.522 178.156 177.584 0.083 0.000 1.213 150 A CA 0.232 52.284 52.037 0.025 0.000 0.840 150 A CB -0.657 18.360 19.000 0.028 0.000 0.866 150 A HN 0.606 nan 8.150 nan 0.000 0.489 151 H N -1.461 117.656 119.070 0.077 0.000 2.626 151 H HA -0.139 4.418 4.556 0.001 0.000 0.317 151 H C 1.143 176.504 175.328 0.055 0.000 1.140 151 H CA 0.562 56.656 56.048 0.077 0.000 1.134 151 H CB -1.915 27.870 29.762 0.040 0.000 1.486 151 H HN 0.299 nan 8.280 nan 0.000 0.417 152 V N 0.081 120.074 119.914 0.131 0.000 2.358 152 V HA -0.240 3.881 4.120 0.002 0.000 0.246 152 V C 2.630 178.799 176.094 0.124 0.000 1.047 152 V CA 2.006 64.319 62.300 0.021 0.000 1.035 152 V CB -0.555 31.139 31.823 -0.214 0.000 0.658 152 V HN 0.723 nan 8.190 nan 0.000 0.452 153 A N -0.013 122.992 122.820 0.308 0.000 1.908 153 A HA -0.279 4.042 4.320 0.002 0.000 0.218 153 A C 2.091 179.678 177.584 0.004 0.000 1.181 153 A CA 2.160 54.254 52.037 0.094 0.000 0.627 153 A CB -0.502 18.459 19.000 -0.063 0.000 0.818 153 A HN 0.582 nan 8.150 nan 0.000 0.445 154 E N -0.141 120.089 120.200 0.051 0.000 2.077 154 E HA -0.205 4.146 4.350 0.002 0.000 0.193 154 E C 2.247 178.841 176.600 -0.011 0.000 0.989 154 E CA 1.675 58.085 56.400 0.017 0.000 0.800 154 E CB -0.233 29.495 29.700 0.047 0.000 0.746 154 E HN 0.772 nan 8.360 nan 0.000 0.452 155 Q N -0.451 119.342 119.800 -0.012 0.000 2.172 155 Q HA -0.086 4.255 4.340 0.002 0.000 0.200 155 Q C 1.786 177.760 176.000 -0.043 0.000 0.964 155 Q CA 0.602 56.383 55.803 -0.036 0.000 0.855 155 Q CB 0.055 28.755 28.738 -0.063 0.000 0.918 155 Q HN 0.175 nan 8.270 nan 0.000 0.444 156 L N 0.524 121.702 121.223 -0.074 0.000 2.109 156 L HA -0.108 4.233 4.340 0.002 0.000 0.207 156 L C 2.328 179.203 176.870 0.008 0.000 1.086 156 L CA 1.589 56.387 54.840 -0.069 0.000 0.760 156 L CB -0.731 41.221 42.059 -0.178 0.000 0.910 156 L HN 0.126 nan 8.230 nan 0.000 0.437 157 R N -0.351 120.125 120.500 -0.040 0.000 2.091 157 R HA -0.194 4.147 4.340 0.002 0.000 0.238 157 R C 2.207 178.444 176.300 -0.104 0.000 1.136 157 R CA 1.540 57.594 56.100 -0.077 0.000 0.959 157 R CB -0.208 30.036 30.300 -0.092 0.000 0.856 157 R HN 0.328 nan 8.270 nan 0.000 0.437 158 A N 0.110 122.895 122.820 -0.059 0.000 1.908 158 A HA -0.249 4.072 4.320 0.002 0.000 0.218 158 A C 2.049 179.618 177.584 -0.025 0.000 1.181 158 A CA 1.586 53.592 52.037 -0.052 0.000 0.627 158 A CB -0.951 18.037 19.000 -0.019 0.000 0.818 158 A HN 0.672 nan 8.150 nan 0.000 0.445 159 Y N 0.364 120.629 120.300 -0.059 0.000 2.163 159 Y HA -0.099 4.452 4.550 0.001 0.000 0.288 159 Y C 1.905 177.827 175.900 0.036 0.000 1.136 159 Y CA 1.859 59.952 58.100 -0.011 0.000 1.147 159 Y CB -0.340 38.092 38.460 -0.046 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.509 160 L N 0.080 121.211 121.223 -0.153 0.000 2.093 160 L HA -0.153 4.188 4.340 0.002 0.000 0.208 160 L C 2.184 178.951 176.870 -0.173 0.000 1.085 160 L CA 1.670 56.451 54.840 -0.099 0.000 0.755 160 L CB -0.460 41.697 42.059 0.164 0.000 0.904 160 L HN 0.249 nan 8.230 nan 0.000 0.435 161 E N -0.450 119.492 120.200 -0.431 0.000 2.371 161 E HA -0.029 4.322 4.350 0.002 0.000 0.194 161 E C 1.721 178.147 176.600 -0.290 0.000 1.012 161 E CA 0.589 56.575 56.400 -0.689 0.000 0.860 161 E CB 0.147 29.379 29.700 -0.779 0.000 0.811 161 E HN 0.542 nan 8.360 nan 0.000 0.502 162 G N 0.318 108.995 108.800 -0.206 0.000 2.508 162 G HA2 -0.081 3.880 3.960 0.002 0.000 0.217 162 G HA3 -0.081 3.880 3.960 0.002 0.000 0.217 162 G C 1.365 176.217 174.900 -0.081 0.000 2.004 162 G CA 0.339 45.370 45.100 -0.113 0.000 0.750 162 G HN 0.029 nan 8.290 nan 0.000 0.730 163 T N 0.546 115.063 114.554 -0.061 0.000 2.685 163 T HA -0.264 4.087 4.350 0.002 0.000 0.268 163 T C 2.286 177.035 174.700 0.083 0.000 1.034 163 T CA 1.661 63.813 62.100 0.087 0.000 1.149 163 T CB -0.671 68.326 68.868 0.216 0.000 0.860 163 T HN 0.366 nan 8.240 nan 0.000 0.449 164 c N 0.936 119.359 118.600 -0.295 0.000 2.432 164 c HA -0.038 4.533 4.570 0.002 0.000 0.277 164 c C 2.792 176.922 174.090 0.068 0.000 1.249 164 c CA 0.607 56.867 56.329 -0.114 0.000 1.725 164 c CB -1.217 41.141 42.510 -0.253 0.000 2.028 164 c HN 0.401 nan 8.230 nan 0.000 0.477 165 V N 0.696 120.633 119.914 0.039 0.000 2.427 165 V HA -0.170 3.951 4.120 0.002 0.000 0.248 165 V C 2.360 178.445 176.094 -0.015 0.000 1.051 165 V CA 2.321 64.655 62.300 0.057 0.000 1.048 165 V CB -0.779 31.117 31.823 0.123 0.000 0.666 165 V HN 0.599 nan 8.190 nan 0.000 0.456 166 E N -0.980 119.195 120.200 -0.042 0.000 2.058 166 E HA -0.263 4.088 4.350 0.002 0.000 0.194 166 E C 2.017 178.428 176.600 -0.316 0.000 0.997 166 E CA 2.019 58.317 56.400 -0.169 0.000 0.801 166 E CB -0.223 29.353 29.700 -0.206 0.000 0.746 166 E HN 0.720 nan 8.360 nan 0.000 0.450 167 W N 0.394 121.572 121.300 -0.203 0.000 2.453 167 W HA -0.038 4.623 4.660 0.001 0.000 0.289 167 W C 2.096 178.177 176.519 -0.730 0.000 1.215 167 W CA -0.027 57.045 57.345 -0.455 0.000 1.297 167 W CB -0.449 28.841 29.460 -0.284 0.000 1.113 167 W HN 0.104 nan 8.180 nan 0.000 0.551 168 L N 1.363 122.482 121.223 -0.173 0.000 1.990 168 L HA -0.231 4.110 4.340 0.002 0.000 0.213 168 L C 2.280 178.959 176.870 -0.318 0.000 1.072 168 L CA 1.993 56.722 54.840 -0.185 0.000 0.755 168 L CB -0.932 41.083 42.059 -0.075 0.000 0.889 168 L HN -0.031 nan 8.230 nan 0.000 0.432 169 R N -1.012 119.319 120.500 -0.280 0.000 2.096 169 R HA -0.171 4.170 4.340 0.002 0.000 0.235 169 R C 2.441 178.623 176.300 -0.197 0.000 1.127 169 R CA 1.490 57.441 56.100 -0.248 0.000 0.968 169 R CB -0.475 29.807 30.300 -0.031 0.000 0.861 169 R HN 0.423 nan 8.270 nan 0.000 0.440 170 R N 0.243 120.578 120.500 -0.276 0.000 2.073 170 R HA -0.181 4.160 4.340 0.002 0.000 0.234 170 R C 1.714 177.940 176.300 -0.125 0.000 1.134 170 R CA 1.618 57.570 56.100 -0.246 0.000 0.952 170 R CB -0.187 29.857 30.300 -0.427 0.000 0.850 170 R HN 0.199 nan 8.270 nan 0.000 0.433 171 Y N 0.838 121.044 120.300 -0.157 0.000 2.242 171 Y HA -0.103 4.448 4.550 0.002 0.000 0.291 171 Y C 2.157 177.751 175.900 -0.510 0.000 1.137 171 Y CA 0.663 58.596 58.100 -0.279 0.000 1.181 171 Y CB -0.628 37.645 38.460 -0.311 0.000 0.989 171 Y HN 0.045 nan 8.280 nan 0.000 0.527 172 L N -0.347 120.664 121.223 -0.354 0.000 2.191 172 L HA -0.188 4.153 4.340 0.002 0.000 0.212 172 L C 2.217 178.969 176.870 -0.198 0.000 1.103 172 L CA 1.298 55.855 54.840 -0.472 0.000 0.769 172 L CB -0.415 41.111 42.059 -0.888 0.000 0.908 172 L HN 0.233 nan 8.230 nan 0.000 0.438 173 E N 0.007 120.167 120.200 -0.066 0.000 2.016 173 E HA -0.159 4.192 4.350 0.002 0.000 0.190 173 E C 1.919 178.500 176.600 -0.031 0.000 0.985 173 E CA 1.106 57.520 56.400 0.025 0.000 0.802 173 E CB 0.010 29.738 29.700 0.047 0.000 0.762 173 E HN 0.437 nan 8.360 nan 0.000 0.448 174 N N 0.017 118.699 118.700 -0.030 0.000 2.223 174 N HA -0.081 4.660 4.740 0.002 0.000 0.185 174 N C 1.315 176.808 175.510 -0.029 0.000 1.016 174 N CA 1.240 54.306 53.050 0.027 0.000 0.863 174 N CB -0.199 38.376 38.487 0.147 0.000 0.983 174 N HN 0.139 nan 8.380 nan 0.000 0.429 175 G N 0.886 109.488 108.800 -0.330 0.000 3.820 175 G HA2 0.048 4.009 3.960 0.002 0.000 0.293 175 G HA3 0.048 4.009 3.960 0.002 0.000 0.293 175 G C 1.103 175.726 174.900 -0.462 0.000 1.152 175 G CA -0.284 44.421 45.100 -0.658 0.000 0.921 175 G HN 0.330 nan 8.290 nan 0.000 0.544 176 K N 0.692 120.959 120.400 -0.222 0.000 2.071 176 K HA -0.294 4.027 4.320 0.002 0.000 0.217 176 K C 1.822 178.373 176.600 -0.082 0.000 1.054 176 K CA 1.862 58.083 56.287 -0.109 0.000 0.937 176 K CB -0.314 32.172 32.500 -0.022 0.000 0.719 176 K HN 0.404 nan 8.250 nan 0.000 0.454 177 E N 0.599 120.762 120.200 -0.062 0.000 2.153 177 E HA -0.142 4.209 4.350 0.002 0.000 0.194 177 E C 1.415 177.989 176.600 -0.042 0.000 0.988 177 E CA 1.711 58.097 56.400 -0.024 0.000 0.811 177 E CB 0.044 29.744 29.700 0.000 0.000 0.746 177 E HN 0.456 nan 8.360 nan 0.000 0.466 178 T N 0.519 115.017 114.554 -0.093 0.000 2.901 178 T HA 0.071 4.422 4.350 0.002 0.000 0.252 178 T C 1.794 176.403 174.700 -0.151 0.000 1.035 178 T CA 0.777 62.810 62.100 -0.112 0.000 1.142 178 T CB 0.007 68.849 68.868 -0.044 0.000 0.869 178 T HN 0.111 nan 8.240 nan 0.000 0.442 179 L N 0.448 121.557 121.223 -0.189 0.000 2.202 179 L HA 0.158 4.499 4.340 0.002 0.000 0.205 179 L C 1.247 178.175 176.870 0.096 0.000 1.083 179 L CA 0.818 55.607 54.840 -0.085 0.000 0.790 179 L CB -0.268 41.598 42.059 -0.321 0.000 0.942 179 L HN 0.164 nan 8.230 nan 0.000 0.452 180 Q N 1.858 121.689 119.800 0.051 0.000 3.091 180 Q HA 0.212 4.553 4.340 0.002 0.000 0.301 180 Q C -0.408 175.691 176.000 0.165 0.000 1.337 180 Q CA -0.144 55.764 55.803 0.177 0.000 1.083 180 Q CB 0.204 29.038 28.738 0.161 0.000 1.477 180 Q HN 0.351 nan 8.270 nan 0.000 0.537 181 R N -1.396 119.232 120.500 0.213 0.000 2.774 181 R HA 0.666 5.006 4.340 0.002 0.000 0.272 181 R C -1.339 175.148 176.300 0.312 0.000 1.000 181 R CA -0.622 55.596 56.100 0.196 0.000 0.906 181 R CB 1.709 32.076 30.300 0.111 0.000 1.227 181 R HN -0.072 nan 8.270 nan 0.000 0.468 182 T N 1.281 115.995 114.554 0.266 0.000 2.881 182 T HA 0.329 4.680 4.350 0.002 0.000 0.290 182 T C -1.590 173.284 174.700 0.290 0.000 1.000 182 T CA -0.750 61.544 62.100 0.323 0.000 0.978 182 T CB 1.465 70.474 68.868 0.235 0.000 0.997 182 T HN 0.480 nan 8.240 nan 0.000 0.443 183 D N 2.363 122.975 120.400 0.354 0.000 2.381 183 D HA 0.530 5.171 4.640 0.002 0.000 0.235 183 D C -0.079 176.339 176.300 0.197 0.000 1.068 183 D CA -0.342 53.804 54.000 0.244 0.000 0.832 183 D CB 1.696 42.634 40.800 0.230 0.000 1.101 183 D HN 0.677 nan 8.370 nan 0.000 0.515 184 A N 3.953 126.850 122.820 0.128 0.000 2.407 184 A HA 0.446 4.767 4.320 0.002 0.000 0.248 184 A C -2.108 175.472 177.584 -0.007 0.000 1.082 184 A CA -0.944 51.113 52.037 0.034 0.000 0.785 184 A CB -0.050 18.992 19.000 0.072 0.000 1.020 184 A HN 0.320 nan 8.150 nan 0.000 0.489 185 P HA 0.157 nan 4.420 nan 0.000 0.271 185 P C -0.971 176.362 177.300 0.055 0.000 1.216 185 P CA 0.044 63.154 63.100 0.016 0.000 0.771 185 P CB 0.526 32.104 31.700 -0.204 0.000 0.864 186 K N 1.820 122.295 120.400 0.125 0.000 2.248 186 K HA 0.372 4.693 4.320 0.002 0.000 0.281 186 K C 0.563 177.251 176.600 0.147 0.000 1.054 186 K CA -0.366 55.987 56.287 0.111 0.000 0.903 186 K CB 0.649 33.215 32.500 0.110 0.000 1.077 186 K HN 0.487 nan 8.250 nan 0.000 0.474 187 T N 0.290 114.908 114.554 0.106 0.000 2.885 187 T HA 0.497 4.848 4.350 0.002 0.000 0.285 187 T C -0.442 174.351 174.700 0.155 0.000 1.019 187 T CA -0.854 61.302 62.100 0.094 0.000 1.010 187 T CB 1.386 70.251 68.868 -0.006 0.000 1.022 187 T HN 0.806 nan 8.240 nan 0.000 0.466 188 H N 0.411 119.527 119.070 0.076 0.000 2.932 188 H HA 0.540 5.097 4.556 0.002 0.000 0.307 188 H C -1.871 173.525 175.328 0.113 0.000 1.391 188 H CA -1.326 54.743 56.048 0.035 0.000 1.130 188 H CB 1.200 30.973 29.762 0.019 0.000 1.836 188 H HN 0.670 nan 8.280 nan 0.000 0.522 189 M N 1.562 121.243 119.600 0.136 0.000 2.602 189 M HA 0.419 4.900 4.480 0.002 0.000 0.312 189 M C -0.359 176.250 176.300 0.515 0.000 1.181 189 M CA -0.835 54.590 55.300 0.208 0.000 0.910 189 M CB 2.604 35.143 32.600 -0.102 0.000 1.723 189 M HN 0.810 nan 8.290 nan 0.000 0.459 190 T N -2.620 112.330 114.554 0.661 0.000 2.942 190 T HA 0.559 4.910 4.350 0.002 0.000 0.289 190 T C -1.037 173.999 174.700 0.561 0.000 1.044 190 T CA -0.684 61.775 62.100 0.600 0.000 1.023 190 T CB 1.986 71.172 68.868 0.531 0.000 1.123 190 T HN 0.763 nan 8.240 nan 0.000 0.512 191 H N 0.900 120.009 119.070 0.066 0.000 2.782 191 H HA 0.368 4.924 4.556 0.002 0.000 0.347 191 H C -1.543 173.485 175.328 -0.499 0.000 1.038 191 H CA -0.489 55.430 56.048 -0.215 0.000 1.255 191 H CB 1.300 30.792 29.762 -0.450 0.000 1.623 191 H HN 0.781 nan 8.280 nan 0.000 0.525 192 H N 2.572 121.444 119.070 -0.329 0.000 2.856 192 H HA 0.333 4.890 4.556 0.001 0.000 0.355 192 H C -0.507 174.627 175.328 -0.323 0.000 1.079 192 H CA -0.431 55.499 56.048 -0.196 0.000 1.240 192 H CB 2.003 31.709 29.762 -0.093 0.000 1.701 192 H HN 0.754 nan 8.280 nan 0.000 0.527 193 A N 2.196 124.957 122.820 -0.099 0.000 2.477 193 A HA 0.249 4.570 4.320 0.002 0.000 0.246 193 A C 1.388 178.899 177.584 -0.121 0.000 1.078 193 A CA 0.049 52.002 52.037 -0.140 0.000 0.770 193 A CB 0.112 19.073 19.000 -0.065 0.000 1.011 193 A HN 0.582 nan 8.150 nan 0.000 0.494 194 V N 0.289 120.102 119.914 -0.168 0.000 3.471 194 V HA 0.294 4.415 4.120 0.002 0.000 0.258 194 V C 0.623 176.613 176.094 -0.174 0.000 1.192 194 V CA 1.182 63.393 62.300 -0.148 0.000 1.116 194 V CB -1.454 30.283 31.823 -0.143 0.000 0.792 194 V HN 1.176 nan 8.190 nan 0.000 0.459 195 S N 0.615 116.169 115.700 -0.242 0.000 2.757 195 S HA 0.320 4.791 4.470 0.002 0.000 0.285 195 S C -0.006 174.434 174.600 -0.266 0.000 1.196 195 S CA 0.165 58.191 58.200 -0.290 0.000 0.856 195 S CB 1.046 63.929 63.200 -0.528 0.000 1.212 195 S HN 0.353 nan 8.310 nan 0.000 0.516 196 D N 0.152 120.427 120.400 -0.208 0.000 2.363 196 D HA -0.044 4.597 4.640 0.002 0.000 0.226 196 D C 1.041 177.324 176.300 -0.029 0.000 1.020 196 D CA 0.885 54.840 54.000 -0.074 0.000 0.892 196 D CB -0.610 40.198 40.800 0.013 0.000 0.900 196 D HN 0.818 nan 8.370 nan 0.000 0.531 197 H N -1.927 117.123 119.070 -0.034 0.000 3.058 197 H HA 0.441 4.998 4.556 0.001 0.000 0.266 197 H C -0.282 175.013 175.328 -0.056 0.000 1.135 197 H CA -0.383 55.643 56.048 -0.037 0.000 1.174 197 H CB 0.672 30.417 29.762 -0.029 0.000 1.581 197 H HN 0.060 nan 8.280 nan 0.000 0.553 198 E N 0.794 120.850 120.200 -0.240 0.000 2.393 198 E HA 0.744 5.095 4.350 0.002 0.000 0.273 198 E C -1.330 175.133 176.600 -0.228 0.000 0.918 198 E CA -1.148 55.146 56.400 -0.178 0.000 0.773 198 E CB 2.995 32.597 29.700 -0.163 0.000 1.275 198 E HN 0.345 nan 8.360 nan 0.000 0.451 199 A N 1.067 123.721 122.820 -0.277 0.000 2.449 199 A HA 0.595 4.916 4.320 0.002 0.000 0.302 199 A C -0.779 176.553 177.584 -0.419 0.000 1.048 199 A CA -0.662 51.125 52.037 -0.416 0.000 0.708 199 A CB 1.744 20.360 19.000 -0.639 0.000 1.274 199 A HN 0.428 nan 8.150 nan 0.000 0.410 200 T N 2.815 117.147 114.554 -0.370 0.000 2.780 200 T HA 0.506 4.857 4.350 0.002 0.000 0.294 200 T C -0.195 174.325 174.700 -0.299 0.000 0.949 200 T CA 0.127 62.050 62.100 -0.294 0.000 1.074 200 T CB -0.021 68.741 68.868 -0.176 0.000 0.910 200 T HN 0.409 nan 8.240 nan 0.000 0.501 201 L N 3.957 125.002 121.223 -0.297 0.000 2.296 201 L HA 0.620 4.961 4.340 0.002 0.000 0.286 201 L C 0.344 177.297 176.870 0.138 0.000 1.023 201 L CA -0.804 54.004 54.840 -0.052 0.000 0.812 201 L CB 1.421 43.305 42.059 -0.292 0.000 1.223 201 L HN 0.444 nan 8.230 nan 0.000 0.421 202 R N 2.624 123.359 120.500 0.392 0.000 2.513 202 R HA 0.452 4.793 4.340 0.002 0.000 0.301 202 R C -1.434 175.097 176.300 0.385 0.000 0.968 202 R CA -0.440 55.838 56.100 0.297 0.000 0.872 202 R CB 1.878 32.114 30.300 -0.106 0.000 1.177 202 R HN 0.736 nan 8.270 nan 0.000 0.444 203 c N 6.199 124.991 118.600 0.319 0.000 2.273 203 c HA 0.577 5.148 4.570 0.002 0.000 0.328 203 c C -0.978 173.080 174.090 -0.052 0.000 1.275 203 c CA -0.552 55.803 56.329 0.045 0.000 1.704 203 c CB -0.484 41.836 42.510 -0.316 0.000 2.326 203 c HN 0.892 nan 8.230 nan 0.000 0.517 204 W N 4.105 125.308 121.300 -0.163 0.000 2.606 204 W HA 0.642 5.303 4.660 0.002 0.000 0.332 204 W C -0.117 176.353 176.519 -0.081 0.000 1.052 204 W CA -0.363 56.904 57.345 -0.131 0.000 1.223 204 W CB 1.719 30.866 29.460 -0.523 0.000 1.383 204 W HN 0.917 nan 8.180 nan 0.000 0.524 205 A N 4.185 127.223 122.820 0.364 0.000 2.359 205 A HA 0.870 5.191 4.320 0.002 0.000 0.303 205 A C -1.558 176.365 177.584 0.565 0.000 1.066 205 A CA -0.576 51.640 52.037 0.297 0.000 0.730 205 A CB 0.737 19.769 19.000 0.054 0.000 1.211 205 A HN 0.670 nan 8.150 nan 0.000 0.439 206 L N 1.114 122.617 121.223 0.467 0.000 2.354 206 L HA 0.571 4.912 4.340 0.002 0.000 0.264 206 L C 0.536 177.579 176.870 0.289 0.000 1.008 206 L CA -0.779 54.284 54.840 0.371 0.000 0.819 206 L CB 2.169 44.381 42.059 0.254 0.000 1.339 206 L HN 0.901 nan 8.230 nan 0.000 0.420 207 S N 0.910 116.675 115.700 0.110 0.000 3.698 207 S HA -0.201 4.270 4.470 0.002 0.000 0.338 207 S C -0.362 174.308 174.600 0.116 0.000 1.089 207 S CA 0.921 59.155 58.200 0.055 0.000 0.991 207 S CB -1.877 61.367 63.200 0.074 0.000 0.909 207 S HN 0.561 nan 8.310 nan 0.000 0.485 208 F N -0.983 119.026 119.950 0.099 0.000 2.483 208 F HA 0.887 5.415 4.527 0.002 0.000 0.329 208 F C -0.464 175.528 175.800 0.320 0.000 1.064 208 F CA -1.540 56.490 58.000 0.050 0.000 0.986 208 F CB 0.832 39.664 39.000 -0.281 0.000 1.218 208 F HN 0.073 nan 8.300 nan 0.000 0.484 209 Y N 2.598 123.155 120.300 0.428 0.000 2.436 209 Y HA 0.472 5.023 4.550 0.002 0.000 0.327 209 Y C -2.953 173.253 175.900 0.510 0.000 1.138 209 Y CA -2.253 56.130 58.100 0.472 0.000 1.042 209 Y CB 2.338 40.981 38.460 0.305 0.000 1.302 209 Y HN 0.527 nan 8.280 nan 0.000 0.439 210 P HA 0.226 nan 4.420 nan 0.000 0.289 210 P C -0.111 177.161 177.300 -0.046 0.000 1.299 210 P CA 0.358 63.047 63.100 -0.685 0.000 0.766 210 P CB 0.990 32.306 31.700 -0.640 0.000 1.226 211 A N -0.954 121.624 122.820 -0.404 0.000 2.015 211 A HA -0.106 4.215 4.320 0.002 0.000 0.219 211 A C 1.136 178.708 177.584 -0.021 0.000 1.163 211 A CA 1.052 52.802 52.037 -0.477 0.000 0.646 211 A CB -1.112 17.179 19.000 -1.183 0.000 0.806 211 A HN 0.605 nan 8.150 nan 0.000 0.448 212 E N 0.011 120.146 120.200 -0.108 0.000 2.366 212 E HA 0.445 4.796 4.350 0.002 0.000 0.266 212 E C -0.547 176.010 176.600 -0.073 0.000 1.015 212 E CA 0.331 56.666 56.400 -0.110 0.000 0.906 212 E CB 0.039 29.636 29.700 -0.172 0.000 0.979 212 E HN 0.408 nan 8.360 nan 0.000 0.443 213 I N 2.890 123.413 120.570 -0.079 0.000 2.947 213 I HA 0.340 4.511 4.170 0.002 0.000 0.301 213 I C -1.416 174.630 176.117 -0.117 0.000 1.453 213 I CA -0.404 60.819 61.300 -0.128 0.000 0.984 213 I CB 2.308 40.109 38.000 -0.332 0.000 1.333 213 I HN 0.495 nan 8.210 nan 0.000 0.475 214 T N 6.341 120.825 114.554 -0.117 0.000 2.841 214 T HA 0.580 4.931 4.350 0.002 0.000 0.285 214 T C -1.139 173.501 174.700 -0.100 0.000 0.991 214 T CA -0.385 61.661 62.100 -0.091 0.000 0.966 214 T CB 1.409 70.234 68.868 -0.071 0.000 0.962 214 T HN 0.176 nan 8.240 nan 0.000 0.438 215 L N 2.912 124.079 121.223 -0.093 0.000 2.325 215 L HA 0.741 5.082 4.340 0.002 0.000 0.281 215 L C 0.169 176.988 176.870 -0.084 0.000 1.004 215 L CA -0.120 54.651 54.840 -0.114 0.000 0.823 215 L CB 1.701 43.694 42.059 -0.109 0.000 1.236 215 L HN 0.724 nan 8.230 nan 0.000 0.415 216 T N 2.685 117.180 114.554 -0.098 0.000 2.912 216 T HA 0.527 4.878 4.350 0.002 0.000 0.299 216 T C -1.593 173.091 174.700 -0.027 0.000 1.052 216 T CA -0.333 61.757 62.100 -0.016 0.000 0.996 216 T CB 0.581 69.454 68.868 0.008 0.000 1.070 216 T HN 0.369 nan 8.240 nan 0.000 0.465 217 W N 2.952 124.343 121.300 0.151 0.000 2.417 217 W HA 0.578 5.238 4.660 0.002 0.000 0.317 217 W C 0.393 177.022 176.519 0.182 0.000 1.121 217 W CA -0.567 56.912 57.345 0.223 0.000 1.208 217 W CB 1.273 30.884 29.460 0.252 0.000 1.253 217 W HN 0.508 nan 8.180 nan 0.000 0.533 218 Q N 2.549 122.635 119.800 0.477 0.000 2.306 218 Q HA 0.477 4.817 4.340 0.002 0.000 0.265 218 Q C -0.545 175.545 176.000 0.150 0.000 1.022 218 Q CA -1.223 54.722 55.803 0.236 0.000 0.853 218 Q CB 2.598 31.402 28.738 0.111 0.000 1.327 218 Q HN 0.353 nan 8.270 nan 0.000 0.449 219 R N 2.041 122.495 120.500 -0.077 0.000 2.310 219 R HA 0.119 4.460 4.340 0.002 0.000 0.324 219 R C -1.003 175.195 176.300 -0.169 0.000 0.955 219 R CA -0.241 55.630 56.100 -0.380 0.000 0.830 219 R CB 0.569 30.517 30.300 -0.587 0.000 1.154 219 R HN 0.628 nan 8.270 nan 0.000 0.458 220 D N 3.932 124.266 120.400 -0.110 0.000 2.692 220 D HA -0.210 4.431 4.640 0.002 0.000 0.233 220 D C 0.854 177.147 176.300 -0.012 0.000 1.172 220 D CA 1.981 55.961 54.000 -0.032 0.000 0.636 220 D CB -0.967 39.811 40.800 -0.037 0.000 1.028 220 D HN 1.066 nan 8.370 nan 0.000 0.419 221 G N -0.458 108.347 108.800 0.009 0.000 2.217 221 G HA2 -0.323 3.638 3.960 0.002 0.000 0.246 221 G HA3 -0.323 3.638 3.960 0.002 0.000 0.246 221 G C 0.033 174.915 174.900 -0.030 0.000 0.990 221 G CA 0.404 45.499 45.100 -0.008 0.000 0.627 221 G HN 0.680 nan 8.290 nan 0.000 0.522 222 E N 1.453 121.639 120.200 -0.025 0.000 2.156 222 E HA 0.518 4.869 4.350 0.002 0.000 0.279 222 E C -1.271 175.331 176.600 0.003 0.000 0.965 222 E CA -0.936 55.453 56.400 -0.018 0.000 0.789 222 E CB 1.368 31.058 29.700 -0.017 0.000 1.098 222 E HN 0.094 nan 8.360 nan 0.000 0.397 223 D N 3.065 123.466 120.400 0.002 0.000 2.455 223 D HA -0.018 4.623 4.640 0.002 0.000 0.241 223 D C 0.162 176.506 176.300 0.074 0.000 1.138 223 D CA 0.306 54.327 54.000 0.036 0.000 0.877 223 D CB 0.774 41.582 40.800 0.014 0.000 1.187 223 D HN 0.373 nan 8.370 nan 0.000 0.451 224 Q N 1.308 121.193 119.800 0.142 0.000 2.268 224 Q HA 0.022 4.362 4.340 0.002 0.000 0.289 224 Q C 1.349 177.436 176.000 0.146 0.000 0.893 224 Q CA -0.079 55.819 55.803 0.158 0.000 1.057 224 Q CB 0.438 29.324 28.738 0.247 0.000 1.173 224 Q HN 0.534 nan 8.270 nan 0.000 0.449 225 T N -0.191 114.427 114.554 0.106 0.000 2.720 225 T HA -0.217 4.134 4.350 0.002 0.000 0.268 225 T C 1.564 176.307 174.700 0.071 0.000 1.037 225 T CA 1.633 63.786 62.100 0.088 0.000 1.144 225 T CB 0.276 69.177 68.868 0.055 0.000 0.864 225 T HN 0.357 nan 8.240 nan 0.000 0.444 226 Q N -0.070 119.764 119.800 0.057 0.000 2.291 226 Q HA -0.034 4.307 4.340 0.002 0.000 0.205 226 Q C 1.284 177.313 176.000 0.048 0.000 0.970 226 Q CA 1.247 57.077 55.803 0.044 0.000 0.876 226 Q CB 0.155 28.913 28.738 0.034 0.000 0.935 226 Q HN 0.627 nan 8.270 nan 0.000 0.455 227 D N -0.359 120.079 120.400 0.063 0.000 2.363 227 D HA 0.049 4.690 4.640 0.002 0.000 0.214 227 D C -0.311 176.023 176.300 0.057 0.000 1.093 227 D CA 0.276 54.308 54.000 0.053 0.000 0.837 227 D CB 0.707 41.540 40.800 0.055 0.000 0.948 227 D HN 0.022 nan 8.370 nan 0.000 0.507 228 T N 0.989 115.599 114.554 0.094 0.000 2.799 228 T HA 0.157 4.508 4.350 0.002 0.000 0.286 228 T C 0.065 174.831 174.700 0.110 0.000 0.973 228 T CA -0.444 61.740 62.100 0.140 0.000 1.035 228 T CB 2.367 71.377 68.868 0.235 0.000 0.932 228 T HN -0.034 nan 8.240 nan 0.000 0.469 229 E N 2.910 123.191 120.200 0.135 0.000 2.130 229 E HA 0.376 4.727 4.350 0.002 0.000 0.284 229 E C -1.236 175.398 176.600 0.056 0.000 1.018 229 E CA -0.697 55.766 56.400 0.104 0.000 0.817 229 E CB 0.479 30.288 29.700 0.182 0.000 1.078 229 E HN 0.295 nan 8.360 nan 0.000 0.396 230 L N 6.746 127.927 121.223 -0.069 0.000 2.319 230 L HA 0.316 4.657 4.340 0.002 0.000 0.281 230 L C -0.774 175.896 176.870 -0.333 0.000 1.005 230 L CA -0.838 53.911 54.840 -0.151 0.000 0.828 230 L CB 1.458 43.478 42.059 -0.064 0.000 1.227 230 L HN 0.407 nan 8.230 nan 0.000 0.415 231 V N 1.606 121.141 119.914 -0.632 0.000 2.953 231 V HA 0.551 4.672 4.120 0.002 0.000 0.304 231 V C 0.289 176.173 176.094 -0.350 0.000 1.073 231 V CA -0.815 61.113 62.300 -0.619 0.000 1.064 231 V CB 1.124 32.339 31.823 -1.013 0.000 1.047 231 V HN 0.869 nan 8.190 nan 0.000 0.478 232 E N 1.755 121.809 120.200 -0.244 0.000 2.414 232 E HA 0.176 4.527 4.350 0.002 0.000 0.263 232 E C 0.121 176.659 176.600 -0.103 0.000 1.000 232 E CA 0.199 56.512 56.400 -0.145 0.000 0.914 232 E CB 0.358 29.993 29.700 -0.108 0.000 0.948 232 E HN 0.921 nan 8.360 nan 0.000 0.444 233 T N 5.831 120.359 114.554 -0.044 0.000 2.902 233 T HA 0.131 4.482 4.350 0.002 0.000 0.301 233 T C -0.028 174.723 174.700 0.084 0.000 1.012 233 T CA 0.161 62.293 62.100 0.053 0.000 1.151 233 T CB 0.018 68.922 68.868 0.061 0.000 0.946 233 T HN 0.472 nan 8.240 nan 0.000 0.542 234 R N 3.049 123.646 120.500 0.163 0.000 2.750 234 R HA 0.569 4.910 4.340 0.002 0.000 0.281 234 R C -3.254 173.185 176.300 0.231 0.000 0.972 234 R CA -2.527 53.674 56.100 0.169 0.000 0.912 234 R CB 1.377 31.732 30.300 0.091 0.000 1.187 234 R HN 0.272 nan 8.270 nan 0.000 0.464 235 P HA 0.064 nan 4.420 nan 0.000 0.276 235 P C -0.007 177.211 177.300 -0.137 0.000 1.230 235 P CA -0.093 62.919 63.100 -0.146 0.000 0.776 235 P CB 1.567 33.218 31.700 -0.082 0.000 0.888 236 A N 3.165 125.843 122.820 -0.238 0.000 2.119 236 A HA 0.281 4.602 4.320 0.002 0.000 0.216 236 A C 1.692 179.210 177.584 -0.111 0.000 1.152 236 A CA 1.295 53.256 52.037 -0.126 0.000 0.708 236 A CB -1.197 17.727 19.000 -0.126 0.000 0.805 236 A HN 0.698 nan 8.150 nan 0.000 0.460 237 G N -0.036 108.671 108.800 -0.155 0.000 2.194 237 G HA2 -0.262 3.699 3.960 0.002 0.000 0.236 237 G HA3 -0.262 3.699 3.960 0.002 0.000 0.236 237 G C 0.281 175.115 174.900 -0.109 0.000 0.987 237 G CA 0.776 45.810 45.100 -0.110 0.000 0.635 237 G HN 0.831 nan 8.290 nan 0.000 0.520 238 D N -0.458 119.861 120.400 -0.134 0.000 2.440 238 D HA 0.450 5.091 4.640 0.002 0.000 0.216 238 D C 1.617 177.839 176.300 -0.130 0.000 1.150 238 D CA 0.429 54.365 54.000 -0.107 0.000 0.832 238 D CB -0.237 40.513 40.800 -0.084 0.000 0.992 238 D HN 1.553 nan 8.370 nan 0.000 0.502 239 G N 0.013 108.698 108.800 -0.192 0.000 2.176 239 G HA2 -0.232 3.729 3.960 0.002 0.000 0.232 239 G HA3 -0.232 3.729 3.960 0.002 0.000 0.232 239 G C 0.434 175.193 174.900 -0.234 0.000 0.986 239 G CA 0.411 45.396 45.100 -0.191 0.000 0.643 239 G HN 0.837 nan 8.290 nan 0.000 0.522 240 T N -1.850 112.509 114.554 -0.325 0.000 2.927 240 T HA 0.841 5.192 4.350 0.002 0.000 0.286 240 T C -0.289 173.965 174.700 -0.744 0.000 1.040 240 T CA -0.922 60.996 62.100 -0.304 0.000 1.010 240 T CB 2.384 71.173 68.868 -0.131 0.000 1.177 240 T HN 0.427 nan 8.240 nan 0.000 0.546 241 F N -0.220 119.471 119.950 -0.431 0.000 2.618 241 F HA 0.659 5.187 4.527 0.002 0.000 0.332 241 F C 0.333 175.602 175.800 -0.886 0.000 1.061 241 F CA -0.965 56.641 58.000 -0.656 0.000 0.974 241 F CB 2.357 40.929 39.000 -0.714 0.000 1.310 241 F HN 0.591 nan 8.300 nan 0.000 0.491 242 Q N 0.840 120.538 119.800 -0.171 0.000 2.456 242 Q HA 0.651 4.992 4.340 0.002 0.000 0.283 242 Q C -1.496 174.731 176.000 0.379 0.000 1.084 242 Q CA -1.344 54.575 55.803 0.193 0.000 0.801 242 Q CB 3.787 32.697 28.738 0.286 0.000 1.434 242 Q HN 0.517 nan 8.270 nan 0.000 0.419 243 K N 1.172 121.856 120.400 0.474 0.000 2.578 243 K HA 0.448 4.769 4.320 0.002 0.000 0.269 243 K C -1.952 174.713 176.600 0.108 0.000 0.941 243 K CA -0.593 55.811 56.287 0.195 0.000 0.847 243 K CB 1.879 34.504 32.500 0.208 0.000 1.397 243 K HN 0.763 nan 8.250 nan 0.000 0.422 244 W N 0.921 122.084 121.300 -0.228 0.000 2.992 244 W HA 0.844 5.505 4.660 0.002 0.000 0.342 244 W C -1.818 174.569 176.519 -0.220 0.000 1.176 244 W CA -1.137 55.951 57.345 -0.428 0.000 1.118 244 W CB 1.378 30.173 29.460 -1.108 0.000 1.457 244 W HN 0.673 nan 8.180 nan 0.000 0.573 245 A N 1.121 124.145 122.820 0.340 0.000 2.422 245 A HA 0.850 5.171 4.320 0.002 0.000 0.302 245 A C -1.467 176.547 177.584 0.717 0.000 1.041 245 A CA -0.510 51.781 52.037 0.423 0.000 0.708 245 A CB 1.300 20.450 19.000 0.250 0.000 1.257 245 A HN 1.299 nan 8.150 nan 0.000 0.414 246 A N 1.074 124.267 122.820 0.621 0.000 2.435 246 A HA 0.882 5.203 4.320 0.002 0.000 0.304 246 A C -0.481 177.112 177.584 0.015 0.000 1.064 246 A CA -0.175 52.055 52.037 0.322 0.000 0.727 246 A CB 1.516 20.618 19.000 0.170 0.000 1.284 246 A HN 2.231 nan 8.150 nan 0.000 0.415 247 V N -0.796 118.897 119.914 -0.367 0.000 2.876 247 V HA 0.839 4.960 4.120 0.002 0.000 0.312 247 V C -0.703 175.139 176.094 -0.421 0.000 1.085 247 V CA -0.836 61.202 62.300 -0.437 0.000 0.945 247 V CB 1.358 32.765 31.823 -0.695 0.000 1.017 247 V HN 0.717 nan 8.190 nan 0.000 0.428 248 V N 4.186 123.922 119.914 -0.297 0.000 2.370 248 V HA 0.725 4.846 4.120 0.002 0.000 0.283 248 V C 0.154 176.071 176.094 -0.294 0.000 1.023 248 V CA -0.153 61.982 62.300 -0.275 0.000 0.857 248 V CB 1.331 33.057 31.823 -0.162 0.000 0.985 248 V HN 1.171 nan 8.190 nan 0.000 0.443 249 V N 3.545 123.244 119.914 -0.358 0.000 2.823 249 V HA 0.756 4.877 4.120 0.002 0.000 0.312 249 V C -2.892 173.092 176.094 -0.184 0.000 1.072 249 V CA -3.003 59.084 62.300 -0.356 0.000 0.937 249 V CB 2.158 33.527 31.823 -0.756 0.000 1.013 249 V HN 0.648 nan 8.190 nan 0.000 0.430 250 P HA 0.204 nan 4.420 nan 0.000 0.267 250 P C -0.039 177.243 177.300 -0.031 0.000 1.209 250 P CA 0.413 63.505 63.100 -0.014 0.000 0.763 250 P CB 0.444 32.164 31.700 0.033 0.000 0.816 251 S N 2.756 118.439 115.700 -0.028 0.000 2.575 251 S HA 0.285 4.756 4.470 0.002 0.000 0.295 251 S C 1.593 176.192 174.600 -0.000 0.000 1.267 251 S CA 1.218 59.404 58.200 -0.023 0.000 1.074 251 S CB -0.568 62.626 63.200 -0.010 0.000 0.829 251 S HN 0.894 nan 8.310 nan 0.000 0.497 252 G N 2.972 111.769 108.800 -0.006 0.000 2.278 252 G HA2 -0.205 3.756 3.960 0.002 0.000 0.210 252 G HA3 -0.205 3.756 3.960 0.002 0.000 0.210 252 G C 0.478 175.398 174.900 0.032 0.000 1.000 252 G CA -0.005 45.100 45.100 0.008 0.000 0.635 252 G HN 0.618 nan 8.290 nan 0.000 0.495 253 Q N 0.036 119.866 119.800 0.050 0.000 2.280 253 Q HA 0.259 4.600 4.340 0.002 0.000 0.201 253 Q C 1.811 177.934 176.000 0.205 0.000 0.890 253 Q CA 0.346 56.227 55.803 0.130 0.000 0.947 253 Q CB 0.219 29.074 28.738 0.194 0.000 1.081 253 Q HN 0.607 nan 8.270 nan 0.000 0.502 254 E N 0.796 121.040 120.200 0.073 0.000 2.130 254 E HA -0.239 4.112 4.350 0.002 0.000 0.196 254 E C 1.483 178.255 176.600 0.288 0.000 0.998 254 E CA 1.263 57.669 56.400 0.011 0.000 0.806 254 E CB 0.095 29.605 29.700 -0.316 0.000 0.738 254 E HN 0.242 nan 8.360 nan 0.000 0.459 255 Q N -0.175 119.768 119.800 0.239 0.000 2.369 255 Q HA 0.016 4.357 4.340 0.002 0.000 0.206 255 Q C 1.562 177.715 176.000 0.256 0.000 0.963 255 Q CA 0.751 56.719 55.803 0.275 0.000 0.894 255 Q CB 0.072 28.915 28.738 0.174 0.000 0.965 255 Q HN 0.205 nan 8.270 nan 0.000 0.475 256 R N -1.088 119.553 120.500 0.235 0.000 2.236 256 R HA 0.015 4.356 4.340 0.002 0.000 0.208 256 R C -0.150 176.195 176.300 0.076 0.000 1.036 256 R CA 0.418 56.579 56.100 0.102 0.000 1.001 256 R CB 0.164 30.447 30.300 -0.028 0.000 0.896 256 R HN 0.219 nan 8.270 nan 0.000 0.464 257 Y N 0.875 121.357 120.300 0.304 0.000 2.320 257 Y HA 0.187 4.738 4.550 0.002 0.000 0.334 257 Y C 0.515 176.764 175.900 0.582 0.000 1.055 257 Y CA -0.430 57.935 58.100 0.443 0.000 1.143 257 Y CB 1.749 40.434 38.460 0.375 0.000 1.193 257 Y HN -0.089 nan 8.280 nan 0.000 0.477 258 T N -0.338 114.603 114.554 0.645 0.000 2.900 258 T HA 0.466 4.817 4.350 0.002 0.000 0.295 258 T C -1.037 173.702 174.700 0.066 0.000 1.044 258 T CA -0.892 61.380 62.100 0.287 0.000 0.995 258 T CB 1.170 70.103 68.868 0.108 0.000 1.072 258 T HN 0.739 nan 8.240 nan 0.000 0.473 259 c N 3.604 121.906 118.600 -0.496 0.000 2.341 259 c HA 0.642 5.213 4.570 0.002 0.000 0.338 259 c C -0.499 173.232 174.090 -0.598 0.000 1.257 259 c CA -0.322 55.527 56.329 -0.800 0.000 1.883 259 c CB -0.558 41.247 42.510 -1.174 0.000 2.334 259 c HN 1.006 nan 8.230 nan 0.000 0.524 260 H N 4.096 122.979 119.070 -0.311 0.000 2.547 260 H HA 0.540 5.097 4.556 0.002 0.000 0.342 260 H C -0.959 174.262 175.328 -0.179 0.000 1.048 260 H CA -0.325 55.614 56.048 -0.183 0.000 1.204 260 H CB 1.908 31.600 29.762 -0.116 0.000 1.493 260 H HN 0.515 nan 8.280 nan 0.000 0.511 261 V N 4.023 123.889 119.914 -0.081 0.000 2.487 261 V HA 0.229 4.350 4.120 0.002 0.000 0.298 261 V C -0.372 175.686 176.094 -0.060 0.000 1.028 261 V CA -0.777 61.463 62.300 -0.100 0.000 0.860 261 V CB 2.029 33.773 31.823 -0.132 0.000 0.991 261 V HN 0.727 nan 8.190 nan 0.000 0.427 262 Q N 4.111 123.874 119.800 -0.062 0.000 2.325 262 Q HA 0.595 4.936 4.340 0.002 0.000 0.270 262 Q C -1.060 174.922 176.000 -0.030 0.000 1.020 262 Q CA -0.502 55.276 55.803 -0.042 0.000 0.785 262 Q CB 2.347 31.054 28.738 -0.051 0.000 1.259 262 Q HN 0.822 nan 8.270 nan 0.000 0.452 263 H N 1.319 120.319 119.070 -0.117 0.000 3.046 263 H HA 0.043 4.600 4.556 0.002 0.000 0.363 263 H C -0.005 175.285 175.328 -0.063 0.000 1.203 263 H CA -0.253 55.719 56.048 -0.125 0.000 1.169 263 H CB 1.771 31.423 29.762 -0.184 0.000 1.851 263 H HN 0.875 nan 8.280 nan 0.000 0.546 264 E N 1.926 121.820 120.200 -0.509 0.000 2.265 264 E HA -0.070 4.281 4.350 0.002 0.000 0.196 264 E C 1.463 178.069 176.600 0.011 0.000 0.996 264 E CA 1.206 57.476 56.400 -0.217 0.000 0.832 264 E CB -0.150 29.398 29.700 -0.253 0.000 0.756 264 E HN 0.664 nan 8.360 nan 0.000 0.491 265 G N 1.185 110.149 108.800 0.274 0.000 2.509 265 G HA2 -0.058 3.903 3.960 0.002 0.000 0.218 265 G HA3 -0.058 3.903 3.960 0.002 0.000 0.218 265 G C 0.626 175.628 174.900 0.169 0.000 1.124 265 G CA 0.088 45.367 45.100 0.298 0.000 0.776 265 G HN 0.134 nan 8.290 nan 0.000 0.547 266 L N 1.619 122.928 121.223 0.143 0.000 2.265 266 L HA 0.244 4.585 4.340 0.002 0.000 0.288 266 L C -0.821 176.073 176.870 0.041 0.000 1.058 266 L CA -1.764 53.118 54.840 0.070 0.000 0.809 266 L CB 1.830 43.919 42.059 0.049 0.000 1.179 266 L HN -0.033 nan 8.230 nan 0.000 0.429 267 P HA -0.116 nan 4.420 nan 0.000 0.218 267 P C -0.160 177.146 177.300 0.011 0.000 1.148 267 P CA 1.351 64.463 63.100 0.020 0.000 0.822 267 P CB 0.362 32.073 31.700 0.019 0.000 0.784 268 K N -1.061 119.344 120.400 0.008 0.000 2.508 268 K HA 0.471 4.792 4.320 0.002 0.000 0.260 268 K C -2.901 173.699 176.600 -0.000 0.000 0.949 268 K CA -2.406 53.882 56.287 0.003 0.000 0.834 268 K CB 1.719 34.220 32.500 0.001 0.000 1.365 268 K HN -0.262 nan 8.250 nan 0.000 0.437 269 P HA 0.048 nan 4.420 nan 0.000 0.266 269 P C -0.892 176.400 177.300 -0.012 0.000 1.195 269 P CA 0.004 63.103 63.100 -0.002 0.000 0.768 269 P CB 0.468 32.175 31.700 0.013 0.000 0.838 270 L N 2.474 123.674 121.223 -0.039 0.000 2.309 270 L HA 0.394 4.735 4.340 0.002 0.000 0.282 270 L C 0.368 177.151 176.870 -0.145 0.000 1.036 270 L CA -0.239 54.555 54.840 -0.076 0.000 0.806 270 L CB 1.459 43.468 42.059 -0.085 0.000 1.220 270 L HN 0.303 nan 8.230 nan 0.000 0.429 271 T N 3.961 118.401 114.554 -0.190 0.000 2.797 271 T HA 0.610 4.961 4.350 0.002 0.000 0.279 271 T C -0.404 174.115 174.700 -0.302 0.000 0.991 271 T CA -0.457 61.418 62.100 -0.375 0.000 0.979 271 T CB 1.422 70.089 68.868 -0.336 0.000 0.943 271 T HN 0.136 nan 8.240 nan 0.000 0.444 272 L N 3.348 124.350 121.223 -0.368 0.000 2.331 272 L HA 0.676 5.017 4.340 0.002 0.000 0.275 272 L C 0.492 177.167 176.870 -0.325 0.000 1.022 272 L CA -0.549 54.103 54.840 -0.314 0.000 0.812 272 L CB 1.362 43.222 42.059 -0.332 0.000 1.257 272 L HN 0.425 nan 8.230 nan 0.000 0.435 273 R N 0.889 121.218 120.500 -0.286 0.000 2.837 273 R HA 0.304 4.645 4.340 0.002 0.000 0.271 273 R C -0.947 175.216 176.300 -0.228 0.000 0.993 273 R CA -0.601 55.397 56.100 -0.169 0.000 0.931 273 R CB 1.475 31.746 30.300 -0.049 0.000 1.206 273 R HN 0.586 nan 8.270 nan 0.000 0.474 274 W N 1.681 123.052 121.300 0.119 0.000 3.364 274 W HA 0.129 4.790 4.660 0.002 0.000 0.397 274 W C 0.202 176.757 176.519 0.059 0.000 1.107 274 W CA -0.012 57.394 57.345 0.101 0.000 1.892 274 W CB 0.459 29.999 29.460 0.135 0.000 1.027 274 W HN 0.511 nan 8.180 nan 0.000 0.761 275 E N 0.000 120.313 120.200 0.188 0.000 2.725 275 E HA 0.000 4.351 4.350 0.002 0.000 0.291 275 E CA 0.000 56.476 56.400 0.127 0.000 0.976 275 E CB 0.000 29.772 29.700 0.119 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440