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 3mnz_1_A DATA FIRST_RESID 0 DATA SEQUENCE LDIQLTQSPS SLAMSGGQKV TMRcKSSQSL RNYLAWYQQK PGQSPKLLVY DATA SEQUENCE FASIRESGVP DRFIGSGSGT DFTLTISSVQ AEDLADYFcL QHYNTPWTFG DATA SEQUENCE GGTKLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGE 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.895 176.870 0.042 0.000 1.165 0 L CA 0.000 54.859 54.840 0.032 0.000 0.813 0 L CB 0.000 42.075 42.059 0.027 0.000 0.961 1 D N 2.687 123.113 120.400 0.042 0.000 2.350 1 D HA 0.402 5.040 4.640 -0.003 0.000 0.249 1 D C 0.042 176.371 176.300 0.048 0.000 1.119 1 D CA 0.027 54.058 54.000 0.052 0.000 0.886 1 D CB 1.653 42.484 40.800 0.052 0.000 1.195 1 D HN 0.254 nan 8.370 nan 0.000 0.437 2 I N 2.069 122.671 120.570 0.055 0.000 2.533 2 I HA -0.042 4.126 4.170 -0.003 0.000 0.284 2 I C 0.868 177.005 176.117 0.035 0.000 1.109 2 I CA 0.048 61.371 61.300 0.037 0.000 1.412 2 I CB 0.265 38.286 38.000 0.034 0.000 1.396 2 I HN 0.028 nan 8.210 nan 0.000 0.543 3 Q N 6.546 126.364 119.800 0.030 0.000 2.230 3 Q HA 0.641 4.979 4.340 -0.003 0.000 0.253 3 Q C -1.022 174.998 176.000 0.034 0.000 0.919 3 Q CA -0.632 55.192 55.803 0.036 0.000 0.908 3 Q CB 2.425 31.186 28.738 0.038 0.000 1.245 3 Q HN 0.543 nan 8.270 nan 0.000 0.437 4 L N 1.762 123.009 121.223 0.041 0.000 2.356 4 L HA 0.484 4.822 4.340 -0.003 0.000 0.277 4 L C -0.765 176.148 176.870 0.071 0.000 0.996 4 L CA -0.579 54.288 54.840 0.045 0.000 0.822 4 L CB 2.230 44.300 42.059 0.018 0.000 1.256 4 L HN 0.624 nan 8.230 nan 0.000 0.413 5 T N 2.428 117.032 114.554 0.084 0.000 2.770 5 T HA 0.312 4.660 4.350 -0.003 0.000 0.283 5 T C -0.500 174.278 174.700 0.129 0.000 0.988 5 T CA -0.389 61.769 62.100 0.097 0.000 0.957 5 T CB 1.646 70.564 68.868 0.084 0.000 0.930 5 T HN 0.475 nan 8.240 nan 0.000 0.443 6 Q N 2.565 122.454 119.800 0.149 0.000 2.293 6 Q HA 0.628 4.966 4.340 -0.003 0.000 0.261 6 Q C -0.786 175.322 176.000 0.181 0.000 0.960 6 Q CA -0.614 55.311 55.803 0.203 0.000 0.882 6 Q CB 0.904 29.794 28.738 0.253 0.000 1.275 6 Q HN 0.799 nan 8.270 nan 0.000 0.445 7 S N 3.355 119.167 115.700 0.187 0.000 2.564 7 S HA 0.743 5.211 4.470 -0.003 0.000 0.274 7 S C -2.857 171.827 174.600 0.140 0.000 1.124 7 S CA -1.389 56.897 58.200 0.144 0.000 0.869 7 S CB 1.987 65.252 63.200 0.108 0.000 1.105 7 S HN 0.514 nan 8.310 nan 0.000 0.472 8 P HA 0.294 nan 4.420 nan 0.000 0.279 8 P C 0.790 178.163 177.300 0.122 0.000 1.252 8 P CA -0.613 62.547 63.100 0.100 0.000 0.811 8 P CB 1.038 32.784 31.700 0.077 0.000 1.035 9 S N -0.473 115.292 115.700 0.108 0.000 2.428 9 S HA 0.012 4.480 4.470 -0.003 0.000 0.230 9 S C 0.974 175.644 174.600 0.118 0.000 1.014 9 S CA 0.493 58.763 58.200 0.116 0.000 0.957 9 S CB -0.364 62.890 63.200 0.090 0.000 0.784 9 S HN 0.570 nan 8.310 nan 0.000 0.499 10 S N -0.300 115.461 115.700 0.101 0.000 2.540 10 S HA 0.718 5.186 4.470 -0.003 0.000 0.275 10 S C -1.591 173.069 174.600 0.099 0.000 1.123 10 S CA -0.879 57.384 58.200 0.104 0.000 0.907 10 S CB 1.682 64.929 63.200 0.079 0.000 1.081 10 S HN 0.459 nan 8.310 nan 0.000 0.476 11 L N 3.746 125.036 121.223 0.112 0.000 2.476 11 L HA 0.840 5.179 4.340 -0.003 0.000 0.269 11 L C -0.621 176.318 176.870 0.116 0.000 0.965 11 L CA -0.450 54.447 54.840 0.096 0.000 0.845 11 L CB 1.607 43.708 42.059 0.070 0.000 1.259 11 L HN 0.810 nan 8.230 nan 0.000 0.403 12 A N 6.895 129.789 122.820 0.122 0.000 2.252 12 A HA 0.686 5.004 4.320 -0.003 0.000 0.309 12 A C -0.197 177.442 177.584 0.093 0.000 1.285 12 A CA -0.577 51.550 52.037 0.151 0.000 0.900 12 A CB 0.466 19.602 19.000 0.227 0.000 1.157 12 A HN 0.800 nan 8.150 nan 0.000 0.536 13 M N 1.526 121.169 119.600 0.071 0.000 2.762 13 M HA 0.791 5.269 4.480 -0.003 0.000 0.306 13 M C -0.266 176.041 176.300 0.013 0.000 1.223 13 M CA -0.526 54.793 55.300 0.032 0.000 0.896 13 M CB 1.957 34.569 32.600 0.021 0.000 1.684 13 M HN 0.436 nan 8.290 nan 0.000 0.491 14 S N 0.197 115.895 115.700 -0.004 0.000 2.502 14 S HA 0.673 5.141 4.470 -0.003 0.000 0.304 14 S C 0.018 174.605 174.600 -0.022 0.000 1.097 14 S CA -0.442 57.749 58.200 -0.015 0.000 1.045 14 S CB 1.263 64.453 63.200 -0.017 0.000 1.019 14 S HN 1.093 nan 8.310 nan 0.000 0.481 15 G N 1.944 110.730 108.800 -0.023 0.000 2.178 15 G HA2 0.395 4.353 3.960 -0.003 0.000 0.244 15 G HA3 0.395 4.353 3.960 -0.003 0.000 0.244 15 G C 1.202 176.081 174.900 -0.034 0.000 1.213 15 G CA 0.389 45.473 45.100 -0.027 0.000 0.912 15 G HN 1.926 nan 8.290 nan 0.000 0.474 16 G N 1.267 110.040 108.800 -0.046 0.000 2.213 16 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.236 16 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.236 16 G C 0.598 175.463 174.900 -0.057 0.000 0.991 16 G CA 0.680 45.749 45.100 -0.051 0.000 0.629 16 G HN 1.305 nan 8.290 nan 0.000 0.517 17 Q N 0.696 120.463 119.800 -0.055 0.000 2.382 17 Q HA 0.571 4.909 4.340 -0.003 0.000 0.229 17 Q C 0.190 176.142 176.000 -0.080 0.000 1.006 17 Q CA -0.212 55.557 55.803 -0.056 0.000 0.916 17 Q CB 0.820 29.533 28.738 -0.042 0.000 1.235 17 Q HN 0.320 nan 8.270 nan 0.000 0.512 18 K N 1.588 121.942 120.400 -0.077 0.000 2.297 18 K HA 0.307 4.625 4.320 -0.003 0.000 0.286 18 K C -1.446 175.095 176.600 -0.098 0.000 1.053 18 K CA -0.510 55.719 56.287 -0.098 0.000 0.940 18 K CB 0.957 33.407 32.500 -0.082 0.000 1.019 18 K HN 0.520 nan 8.250 nan 0.000 0.475 19 V N 3.866 123.700 119.914 -0.134 0.000 2.459 19 V HA 0.337 4.455 4.120 -0.003 0.000 0.295 19 V C -0.545 175.455 176.094 -0.155 0.000 1.029 19 V CA -0.624 61.596 62.300 -0.133 0.000 0.874 19 V CB 1.953 33.676 31.823 -0.166 0.000 0.985 19 V HN 0.884 nan 8.190 nan 0.000 0.438 20 T N 6.778 121.262 114.554 -0.116 0.000 2.848 20 T HA 0.713 5.061 4.350 -0.003 0.000 0.285 20 T C -0.444 174.203 174.700 -0.088 0.000 0.995 20 T CA -0.482 61.548 62.100 -0.117 0.000 0.970 20 T CB 1.323 70.147 68.868 -0.074 0.000 0.976 20 T HN 0.738 nan 8.240 nan 0.000 0.441 21 M N 1.742 121.269 119.600 -0.122 0.000 2.550 21 M HA 0.761 5.239 4.480 -0.003 0.000 0.292 21 M C -1.305 175.030 176.300 0.059 0.000 1.221 21 M CA -1.068 54.218 55.300 -0.023 0.000 0.873 21 M CB 2.608 35.194 32.600 -0.022 0.000 1.727 21 M HN 0.284 nan 8.290 nan 0.000 0.459 22 R N 0.568 121.201 120.500 0.221 0.000 2.807 22 R HA 0.799 5.137 4.340 -0.003 0.000 0.276 22 R C -1.743 174.821 176.300 0.440 0.000 0.979 22 R CA -0.766 55.524 56.100 0.317 0.000 0.928 22 R CB 2.501 32.913 30.300 0.186 0.000 1.191 22 R HN 0.887 nan 8.270 nan 0.000 0.471 23 c N 2.032 120.910 118.600 0.463 0.000 2.397 23 c HA 0.431 4.999 4.570 -0.003 0.000 0.325 23 c C -0.864 173.400 174.090 0.289 0.000 1.201 23 c CA -0.631 55.888 56.329 0.317 0.000 1.377 23 c CB 0.591 43.181 42.510 0.133 0.000 2.038 23 c HN 0.815 nan 8.230 nan 0.000 0.457 24 K N 3.981 124.497 120.400 0.193 0.000 2.323 24 K HA 0.660 4.978 4.320 -0.003 0.000 0.259 24 K C -0.142 176.533 176.600 0.125 0.000 0.947 24 K CA -0.030 56.352 56.287 0.158 0.000 0.819 24 K CB 1.290 33.852 32.500 0.103 0.000 1.109 24 K HN 0.821 nan 8.250 nan 0.000 0.429 25 S N 1.622 117.405 115.700 0.138 0.000 2.608 25 S HA 0.156 4.624 4.470 -0.003 0.000 0.291 25 S C 0.847 175.474 174.600 0.045 0.000 1.146 25 S CA -0.466 57.782 58.200 0.081 0.000 1.043 25 S CB 1.621 64.874 63.200 0.087 0.000 1.037 25 S HN 0.675 nan 8.310 nan 0.000 0.520 26 S N 1.026 116.741 115.700 0.024 0.000 2.527 26 S HA 0.134 4.602 4.470 -0.003 0.000 0.222 26 S C 0.343 174.940 174.600 -0.005 0.000 0.985 26 S CA -0.097 58.111 58.200 0.013 0.000 0.921 26 S CB -0.528 62.682 63.200 0.017 0.000 0.772 26 S HN 0.811 nan 8.310 nan 0.000 0.529 27 Q N 0.700 120.486 119.800 -0.023 0.000 2.379 27 Q HA 0.485 4.823 4.340 -0.003 0.000 0.278 27 Q C -1.143 174.786 176.000 -0.118 0.000 1.068 27 Q CA -0.559 55.205 55.803 -0.065 0.000 0.816 27 Q CB 2.040 30.737 28.738 -0.068 0.000 1.387 27 Q HN 0.204 nan 8.270 nan 0.000 0.413 28 S N 1.515 117.120 115.700 -0.159 0.000 2.552 28 S HA 0.157 4.625 4.470 -0.003 0.000 0.289 28 S C 0.173 174.500 174.600 -0.455 0.000 1.304 28 S CA 0.102 58.181 58.200 -0.201 0.000 1.063 28 S CB 0.124 63.216 63.200 -0.179 0.000 0.848 28 S HN 0.487 nan 8.310 nan 0.000 0.499 29 L N 3.856 124.909 121.223 -0.283 0.000 2.674 29 L HA 0.538 4.876 4.340 -0.003 0.000 0.182 29 L C 0.764 177.503 176.870 -0.219 0.000 1.867 29 L CA -1.478 53.114 54.840 -0.414 0.000 2.994 29 L CB -0.394 41.589 42.059 -0.128 0.000 2.945 29 L HN 0.550 nan 8.230 nan 0.000 0.729 30 R N 1.957 122.422 120.500 -0.057 0.000 2.570 30 R HA -0.190 4.148 4.340 -0.003 0.000 0.262 30 R C -0.650 175.732 176.300 0.136 0.000 0.926 30 R CA 0.539 56.536 56.100 -0.171 0.000 0.998 30 R CB -1.195 28.613 30.300 -0.820 0.000 0.857 30 R HN 0.550 nan 8.270 nan 0.000 0.413 31 N N 1.965 120.768 118.700 0.171 0.000 2.434 31 N HA 0.103 4.841 4.740 -0.003 0.000 0.272 31 N C -0.366 175.328 175.510 0.307 0.000 1.040 31 N CA -0.103 53.117 53.050 0.284 0.000 0.956 31 N CB 0.675 39.363 38.487 0.335 0.000 1.108 31 N HN 0.398 nan 8.380 nan 0.000 0.481 32 Y N 2.504 122.759 120.300 -0.074 0.000 2.767 32 Y HA 0.241 4.791 4.550 -0.001 0.000 0.354 32 Y C 0.038 175.558 175.900 -0.633 0.000 1.292 32 Y CA -0.558 57.286 58.100 -0.428 0.000 1.749 32 Y CB 0.307 38.421 38.460 -0.577 0.000 1.841 32 Y HN 0.341 nan 8.280 nan 0.000 0.454 33 L N 1.545 122.604 121.223 -0.274 0.000 2.408 33 L HA 0.912 5.250 4.340 -0.003 0.000 0.268 33 L C -1.068 175.657 176.870 -0.242 0.000 0.986 33 L CA -0.468 54.121 54.840 -0.419 0.000 0.820 33 L CB 1.532 43.042 42.059 -0.916 0.000 1.303 33 L HN 0.214 nan 8.230 nan 0.000 0.411 34 A N 3.378 126.042 122.820 -0.260 0.000 2.413 34 A HA 0.810 5.128 4.320 -0.003 0.000 0.307 34 A C -2.086 175.219 177.584 -0.466 0.000 1.087 34 A CA -0.471 51.395 52.037 -0.285 0.000 0.750 34 A CB 0.882 19.720 19.000 -0.269 0.000 1.296 34 A HN 0.733 nan 8.150 nan 0.000 0.423 35 W N 0.086 121.150 121.300 -0.394 0.000 2.632 35 W HA 0.674 5.330 4.660 -0.007 0.000 0.328 35 W C -1.107 175.000 176.519 -0.687 0.000 1.044 35 W CA 0.060 57.206 57.345 -0.331 0.000 1.225 35 W CB 1.548 30.925 29.460 -0.138 0.000 1.396 35 W HN 0.621 nan 8.180 nan 0.000 0.499 36 Y N 0.834 121.063 120.300 -0.118 0.000 2.536 36 Y HA 0.364 4.909 4.550 -0.009 0.000 0.347 36 Y C -0.086 175.566 175.900 -0.414 0.000 1.000 36 Y CA -1.412 56.455 58.100 -0.388 0.000 1.051 36 Y CB 2.026 40.020 38.460 -0.775 0.000 1.259 36 Y HN 0.293 nan 8.280 nan 0.000 0.468 37 Q N 2.416 122.089 119.800 -0.210 0.000 2.282 37 Q HA 0.409 4.747 4.340 -0.003 0.000 0.260 37 Q C -1.497 174.348 176.000 -0.259 0.000 0.964 37 Q CA -0.809 54.737 55.803 -0.427 0.000 0.880 37 Q CB 1.784 30.299 28.738 -0.371 0.000 1.286 37 Q HN 0.801 nan 8.270 nan 0.000 0.445 38 Q N 3.485 123.137 119.800 -0.247 0.000 2.275 38 Q HA 0.339 4.677 4.340 -0.003 0.000 0.266 38 Q C -1.502 174.460 176.000 -0.064 0.000 1.002 38 Q CA -0.509 55.262 55.803 -0.053 0.000 0.761 38 Q CB 1.527 30.348 28.738 0.138 0.000 1.255 38 Q HN 0.548 nan 8.270 nan 0.000 0.446 39 K N 3.363 123.737 120.400 -0.043 0.000 2.098 39 K HA 0.454 4.772 4.320 -0.003 0.000 0.257 39 K C -2.459 174.145 176.600 0.007 0.000 0.999 39 K CA -1.895 54.382 56.287 -0.016 0.000 0.924 39 K CB 0.643 33.138 32.500 -0.009 0.000 1.028 39 K HN 0.394 nan 8.250 nan 0.000 0.466 40 P HA -0.070 nan 4.420 nan 0.000 0.262 40 P C 0.374 177.681 177.300 0.013 0.000 1.182 40 P CA 0.918 64.031 63.100 0.021 0.000 0.761 40 P CB 0.306 32.023 31.700 0.029 0.000 0.795 41 G N 1.659 110.464 108.800 0.008 0.000 2.166 41 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.260 41 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.260 41 G C 0.034 174.935 174.900 0.001 0.000 0.986 41 G CA -0.024 45.078 45.100 0.003 0.000 0.683 41 G HN 0.589 nan 8.290 nan 0.000 0.527 42 Q N -0.458 119.344 119.800 0.003 0.000 2.445 42 Q HA 0.670 5.008 4.340 -0.003 0.000 0.281 42 Q C 0.354 176.357 176.000 0.005 0.000 1.101 42 Q CA -0.252 55.552 55.803 0.002 0.000 0.833 42 Q CB 1.748 30.487 28.738 0.001 0.000 1.416 42 Q HN 0.538 nan 8.270 nan 0.000 0.451 43 S N -0.044 115.659 115.700 0.006 0.000 2.632 43 S HA 0.529 4.997 4.470 -0.003 0.000 0.271 43 S C -2.521 172.097 174.600 0.031 0.000 1.260 43 S CA -1.346 56.861 58.200 0.012 0.000 1.010 43 S CB 0.689 63.893 63.200 0.006 0.000 0.965 43 S HN 0.239 nan 8.310 nan 0.000 0.534 44 P HA 0.251 nan 4.420 nan 0.000 0.268 44 P C -0.858 176.501 177.300 0.099 0.000 1.205 44 P CA -0.163 62.992 63.100 0.091 0.000 0.771 44 P CB 0.314 32.086 31.700 0.120 0.000 0.858 45 K N 2.797 123.259 120.400 0.102 0.000 2.323 45 K HA 0.358 4.676 4.320 -0.003 0.000 0.259 45 K C -0.485 176.187 176.600 0.120 0.000 0.947 45 K CA -1.148 55.190 56.287 0.085 0.000 0.819 45 K CB 1.486 33.977 32.500 -0.015 0.000 1.109 45 K HN 0.328 nan 8.250 nan 0.000 0.429 46 L N 3.998 125.288 121.223 0.112 0.000 2.513 46 L HA 0.032 4.370 4.340 -0.003 0.000 0.272 46 L C 0.581 177.345 176.870 -0.176 0.000 1.187 46 L CA 0.630 55.387 54.840 -0.138 0.000 0.895 46 L CB 0.042 42.043 42.059 -0.097 0.000 1.147 46 L HN 0.710 nan 8.230 nan 0.000 0.483 47 L N 4.765 125.839 121.223 -0.247 0.000 2.347 47 L HA 0.296 4.634 4.340 -0.003 0.000 0.196 47 L C -0.166 176.651 176.870 -0.087 0.000 1.072 47 L CA 0.066 54.784 54.840 -0.203 0.000 0.817 47 L CB 0.104 42.016 42.059 -0.245 0.000 1.029 47 L HN 0.395 nan 8.230 nan 0.000 0.478 48 V N -0.655 119.232 119.914 -0.045 0.000 2.888 48 V HA 0.366 4.484 4.120 -0.003 0.000 0.309 48 V C -1.328 174.781 176.094 0.024 0.000 1.114 48 V CA -0.800 61.513 62.300 0.021 0.000 0.940 48 V CB 1.878 33.768 31.823 0.112 0.000 1.021 48 V HN 0.215 nan 8.190 nan 0.000 0.426 49 Y N 1.070 121.313 120.300 -0.096 0.000 2.633 49 Y HA 0.838 5.388 4.550 0.000 0.000 0.339 49 Y C -0.243 175.638 175.900 -0.032 0.000 1.045 49 Y CA -2.179 55.807 58.100 -0.189 0.000 1.098 49 Y CB 0.749 38.978 38.460 -0.385 0.000 1.296 49 Y HN 0.387 nan 8.280 nan 0.000 0.494 50 F N 1.123 121.123 119.950 0.084 0.000 3.019 50 F HA -0.215 4.314 4.527 0.002 0.000 0.259 50 F C 1.343 177.128 175.800 -0.025 0.000 0.976 50 F CA 1.380 59.373 58.000 -0.011 0.000 0.876 50 F CB -1.801 37.185 39.000 -0.022 0.000 0.784 50 F HN 1.266 nan 8.300 nan 0.000 0.786 51 A N -1.719 121.188 122.820 0.145 0.000 2.617 51 A HA -0.375 3.943 4.320 -0.003 0.000 0.236 51 A C 1.748 179.467 177.584 0.225 0.000 0.551 51 A CA 2.649 54.803 52.037 0.194 0.000 1.144 51 A CB -1.947 17.249 19.000 0.327 0.000 1.384 51 A HN 1.725 nan 8.150 nan 0.000 0.694 52 S N -1.382 114.387 115.700 0.115 0.000 2.787 52 S HA 0.587 5.055 4.470 -0.003 0.000 0.255 52 S C 0.105 174.678 174.600 -0.047 0.000 1.051 52 S CA 0.335 58.573 58.200 0.063 0.000 1.124 52 S CB -0.131 63.112 63.200 0.073 0.000 1.104 52 S HN 0.794 nan 8.310 nan 0.000 0.623 53 I N 3.093 123.549 120.570 -0.190 0.000 2.297 53 I HA 0.369 4.537 4.170 -0.003 0.000 0.291 53 I C 0.506 176.408 176.117 -0.357 0.000 1.033 53 I CA -0.631 60.447 61.300 -0.369 0.000 1.253 53 I CB 0.859 38.415 38.000 -0.740 0.000 1.396 53 I HN 0.132 nan 8.210 nan 0.000 0.476 54 R N 4.698 125.114 120.500 -0.139 0.000 2.522 54 R HA 0.013 4.351 4.340 -0.003 0.000 0.284 54 R C 0.174 176.486 176.300 0.019 0.000 1.032 54 R CA -0.283 55.793 56.100 -0.040 0.000 1.049 54 R CB 0.588 30.894 30.300 0.011 0.000 0.956 54 R HN 0.533 nan 8.270 nan 0.000 0.422 55 E N 2.486 122.735 120.200 0.083 0.000 2.392 55 E HA -0.018 4.330 4.350 -0.003 0.000 0.264 55 E C -0.868 175.782 176.600 0.083 0.000 1.024 55 E CA 0.161 56.655 56.400 0.157 0.000 0.903 55 E CB 1.061 30.811 29.700 0.083 0.000 0.963 55 E HN 0.493 nan 8.360 nan 0.000 0.432 56 S N 2.813 118.564 115.700 0.086 0.000 2.537 56 S HA 0.389 4.857 4.470 -0.003 0.000 0.286 56 S C 0.994 175.612 174.600 0.030 0.000 1.299 56 S CA 0.932 59.164 58.200 0.053 0.000 1.067 56 S CB -0.315 62.913 63.200 0.046 0.000 0.864 56 S HN 0.976 nan 8.310 nan 0.000 0.494 57 G N 2.979 111.797 108.800 0.030 0.000 2.213 57 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.236 57 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.236 57 G C 0.061 174.977 174.900 0.026 0.000 0.991 57 G CA 0.003 45.117 45.100 0.023 0.000 0.629 57 G HN 0.899 nan 8.290 nan 0.000 0.517 58 V N 3.111 123.040 119.914 0.025 0.000 2.498 58 V HA 0.443 4.561 4.120 -0.003 0.000 0.279 58 V C -1.359 174.801 176.094 0.111 0.000 1.048 58 V CA -1.290 61.025 62.300 0.024 0.000 0.967 58 V CB 1.323 33.121 31.823 -0.042 0.000 0.988 58 V HN 0.149 nan 8.190 nan 0.000 0.473 59 P HA 0.050 nan 4.420 nan 0.000 0.267 59 P C 0.153 177.578 177.300 0.208 0.000 1.200 59 P CA -0.107 63.115 63.100 0.203 0.000 0.772 59 P CB 0.419 32.269 31.700 0.249 0.000 0.855 60 D N 2.220 122.676 120.400 0.093 0.000 2.378 60 D HA -0.150 4.488 4.640 -0.003 0.000 0.227 60 D C 1.303 177.602 176.300 -0.002 0.000 1.012 60 D CA 0.655 54.686 54.000 0.053 0.000 0.905 60 D CB -0.514 40.299 40.800 0.022 0.000 0.895 60 D HN 0.442 nan 8.370 nan 0.000 0.532 61 R N -0.281 120.180 120.500 -0.065 0.000 2.237 61 R HA 0.008 4.346 4.340 -0.003 0.000 0.219 61 R C -0.068 176.023 176.300 -0.349 0.000 1.080 61 R CA 0.248 56.207 56.100 -0.235 0.000 0.995 61 R CB -0.680 29.414 30.300 -0.343 0.000 0.875 61 R HN 0.076 nan 8.270 nan 0.000 0.462 62 F N 1.922 121.831 119.950 -0.068 0.000 2.424 62 F HA 0.434 4.963 4.527 0.003 0.000 0.356 62 F C 0.137 175.875 175.800 -0.104 0.000 1.110 62 F CA -0.731 57.209 58.000 -0.101 0.000 1.161 62 F CB 1.036 39.993 39.000 -0.072 0.000 1.115 62 F HN -0.131 nan 8.300 nan 0.000 0.507 63 I N 2.703 123.274 120.570 0.002 0.000 2.512 63 I HA 0.460 4.628 4.170 -0.003 0.000 0.287 63 I C 0.085 176.155 176.117 -0.077 0.000 1.069 63 I CA -0.657 60.624 61.300 -0.033 0.000 1.056 63 I CB 1.983 39.950 38.000 -0.055 0.000 1.229 63 I HN 0.653 nan 8.210 nan 0.000 0.429 64 G N 3.381 112.166 108.800 -0.025 0.000 2.389 64 G HA2 0.760 4.718 3.960 -0.003 0.000 0.328 64 G HA3 0.760 4.718 3.960 -0.003 0.000 0.328 64 G C -0.590 174.366 174.900 0.093 0.000 1.133 64 G CA -0.284 44.834 45.100 0.030 0.000 0.891 64 G HN 0.681 nan 8.290 nan 0.000 0.485 65 S N -0.497 115.298 115.700 0.159 0.000 2.656 65 S HA 0.950 5.418 4.470 -0.003 0.000 0.273 65 S C -0.050 174.668 174.600 0.196 0.000 1.168 65 S CA -0.032 58.250 58.200 0.137 0.000 0.817 65 S CB 1.603 64.834 63.200 0.051 0.000 1.146 65 S HN 2.569 nan 8.310 nan 0.000 0.475 66 G N -0.285 108.554 108.800 0.065 0.000 2.479 66 G HA2 0.419 4.377 3.960 -0.003 0.000 0.686 66 G HA3 0.419 4.377 3.960 -0.003 0.000 0.686 66 G C -0.570 174.207 174.900 -0.205 0.000 1.295 66 G CA -0.093 44.925 45.100 -0.135 0.000 0.922 66 G HN 1.942 nan 8.290 nan 0.000 0.582 67 S N -1.196 114.185 115.700 -0.531 0.000 2.565 67 S HA 0.802 5.270 4.470 -0.003 0.000 0.274 67 S C 1.042 175.382 174.600 -0.434 0.000 1.144 67 S CA 1.321 59.338 58.200 -0.305 0.000 0.849 67 S CB 0.953 64.094 63.200 -0.099 0.000 1.103 67 S HN 3.030 nan 8.310 nan 0.000 0.455 68 G N 2.531 111.246 108.800 -0.142 0.000 2.889 68 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.308 68 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.308 68 G C 0.967 175.833 174.900 -0.057 0.000 1.248 68 G CA 1.571 46.612 45.100 -0.098 0.000 0.982 68 G HN 2.004 nan 8.290 nan 0.000 0.571 69 T N -1.961 112.492 114.554 -0.169 0.000 3.010 69 T HA 0.493 4.841 4.350 -0.003 0.000 0.257 69 T C 0.124 174.772 174.700 -0.087 0.000 1.020 69 T CA 1.148 63.231 62.100 -0.030 0.000 0.938 69 T CB 0.659 69.510 68.868 -0.028 0.000 1.049 69 T HN 0.468 nan 8.240 nan 0.000 0.522 70 D N 0.524 120.651 120.400 -0.455 0.000 2.593 70 D HA 0.630 5.268 4.640 -0.003 0.000 0.251 70 D C -1.369 174.566 176.300 -0.607 0.000 1.140 70 D CA -0.343 53.471 54.000 -0.310 0.000 0.855 70 D CB 1.315 42.014 40.800 -0.170 0.000 1.267 70 D HN 0.218 nan 8.370 nan 0.000 0.532 71 F N 0.353 120.381 119.950 0.130 0.000 2.588 71 F HA 0.709 5.235 4.527 -0.001 0.000 0.314 71 F C 0.363 176.365 175.800 0.336 0.000 1.069 71 F CA -0.887 57.249 58.000 0.227 0.000 0.931 71 F CB 2.581 41.727 39.000 0.244 0.000 1.260 71 F HN 0.033 nan 8.300 nan 0.000 0.465 72 T N 2.026 116.874 114.554 0.490 0.000 2.916 72 T HA 0.644 4.992 4.350 -0.003 0.000 0.305 72 T C -2.158 172.483 174.700 -0.097 0.000 1.119 72 T CA -0.489 61.754 62.100 0.239 0.000 1.008 72 T CB 1.351 70.263 68.868 0.074 0.000 1.129 72 T HN 0.549 nan 8.240 nan 0.000 0.480 73 L N 3.773 124.616 121.223 -0.633 0.000 2.333 73 L HA 0.778 5.116 4.340 -0.003 0.000 0.280 73 L C -0.476 176.106 176.870 -0.480 0.000 1.004 73 L CA 0.130 54.424 54.840 -0.909 0.000 0.820 73 L CB 1.860 42.860 42.059 -1.765 0.000 1.247 73 L HN 0.695 nan 8.230 nan 0.000 0.416 74 T N 6.211 120.572 114.554 -0.321 0.000 2.829 74 T HA 0.607 4.955 4.350 -0.003 0.000 0.280 74 T C -0.227 174.310 174.700 -0.273 0.000 0.999 74 T CA -0.179 61.774 62.100 -0.245 0.000 0.983 74 T CB 1.101 69.868 68.868 -0.168 0.000 0.968 74 T HN 0.423 nan 8.240 nan 0.000 0.446 75 I N 2.892 123.271 120.570 -0.318 0.000 2.354 75 I HA 0.189 4.357 4.170 -0.003 0.000 0.286 75 I C 1.535 177.464 176.117 -0.313 0.000 1.007 75 I CA -0.565 60.470 61.300 -0.441 0.000 1.167 75 I CB 1.667 39.351 38.000 -0.527 0.000 1.320 75 I HN 0.771 nan 8.210 nan 0.000 0.458 76 S N 2.876 118.406 115.700 -0.283 0.000 2.383 76 S HA -0.076 4.392 4.470 -0.003 0.000 0.227 76 S C 0.998 175.502 174.600 -0.161 0.000 1.026 76 S CA 0.454 58.543 58.200 -0.185 0.000 0.981 76 S CB 0.070 63.181 63.200 -0.147 0.000 0.818 76 S HN 0.583 nan 8.310 nan 0.000 0.472 77 S N 0.835 116.423 115.700 -0.187 0.000 2.383 77 S HA 0.453 4.921 4.470 -0.003 0.000 0.196 77 S C -0.747 173.759 174.600 -0.157 0.000 1.364 77 S CA -0.673 57.444 58.200 -0.139 0.000 1.212 77 S CB 0.921 64.058 63.200 -0.105 0.000 1.171 77 S HN 0.388 nan 8.310 nan 0.000 0.456 78 V N 4.772 124.596 119.914 -0.150 0.000 2.740 78 V HA 0.439 4.557 4.120 -0.003 0.000 0.303 78 V C -0.461 175.587 176.094 -0.078 0.000 1.054 78 V CA 0.555 62.768 62.300 -0.144 0.000 1.106 78 V CB 1.357 33.108 31.823 -0.120 0.000 0.957 78 V HN 0.819 nan 8.190 nan 0.000 0.486 79 Q N 3.897 123.668 119.800 -0.049 0.000 2.351 79 Q HA 0.542 4.880 4.340 -0.003 0.000 0.273 79 Q C 0.930 176.944 176.000 0.023 0.000 1.077 79 Q CA 0.008 55.805 55.803 -0.010 0.000 0.843 79 Q CB 1.863 30.603 28.738 0.004 0.000 1.367 79 Q HN 0.849 nan 8.270 nan 0.000 0.449 80 A N 1.460 124.292 122.820 0.020 0.000 1.948 80 A HA -0.260 4.059 4.320 -0.003 0.000 0.220 80 A C 1.576 179.192 177.584 0.054 0.000 1.177 80 A CA 2.237 54.292 52.037 0.030 0.000 0.636 80 A CB -0.490 18.518 19.000 0.014 0.000 0.815 80 A HN 0.837 nan 8.150 nan 0.000 0.449 81 E N -0.497 119.739 120.200 0.060 0.000 2.409 81 E HA -0.165 4.183 4.350 -0.003 0.000 0.198 81 E C 0.186 176.864 176.600 0.129 0.000 1.024 81 E CA 1.092 57.539 56.400 0.079 0.000 0.861 81 E CB -0.257 29.486 29.700 0.073 0.000 0.788 81 E HN 0.494 nan 8.360 nan 0.000 0.521 82 D N 0.888 121.385 120.400 0.161 0.000 2.340 82 D HA 0.087 4.726 4.640 -0.003 0.000 0.220 82 D C 0.264 176.740 176.300 0.293 0.000 1.039 82 D CA 0.124 54.293 54.000 0.283 0.000 0.866 82 D CB 0.074 41.040 40.800 0.277 0.000 0.913 82 D HN 0.242 nan 8.370 nan 0.000 0.523 83 L N 1.092 122.425 121.223 0.183 0.000 2.534 83 L HA 0.283 4.621 4.340 -0.003 0.000 0.271 83 L C 0.557 177.514 176.870 0.145 0.000 1.178 83 L CA 0.157 55.100 54.840 0.171 0.000 0.907 83 L CB 0.209 42.334 42.059 0.109 0.000 1.164 83 L HN -0.028 nan 8.230 nan 0.000 0.482 84 A N 3.173 126.091 122.820 0.163 0.000 2.452 84 A HA 0.441 4.759 4.320 -0.003 0.000 0.294 84 A C -1.852 175.748 177.584 0.027 0.000 1.010 84 A CA -0.893 51.151 52.037 0.011 0.000 0.613 84 A CB 0.707 19.590 19.000 -0.196 0.000 1.363 84 A HN 0.501 nan 8.150 nan 0.000 0.463 85 D N -0.237 120.125 120.400 -0.063 0.000 2.229 85 D HA 0.650 5.288 4.640 -0.003 0.000 0.249 85 D C -1.358 174.839 176.300 -0.172 0.000 1.027 85 D CA 0.769 54.805 54.000 0.060 0.000 0.923 85 D CB 0.973 41.861 40.800 0.146 0.000 1.174 85 D HN 0.363 nan 8.370 nan 0.000 0.443 86 Y N 0.401 120.851 120.300 0.249 0.000 2.477 86 Y HA 0.485 5.035 4.550 -0.001 0.000 0.347 86 Y C -0.259 175.881 175.900 0.399 0.000 0.981 86 Y CA -1.099 57.132 58.100 0.217 0.000 1.033 86 Y CB 1.563 40.140 38.460 0.196 0.000 1.245 86 Y HN 0.262 nan 8.280 nan 0.000 0.455 87 F N -0.022 120.247 119.950 0.531 0.000 2.668 87 F HA 0.792 5.315 4.527 -0.006 0.000 0.309 87 F C -0.939 175.102 175.800 0.401 0.000 1.117 87 F CA -1.804 56.468 58.000 0.453 0.000 0.951 87 F CB 0.489 39.676 39.000 0.311 0.000 1.323 87 F HN 0.580 nan 8.300 nan 0.000 0.451 88 c N 1.819 120.588 118.600 0.282 0.000 2.358 88 c HA 0.926 5.494 4.570 -0.003 0.000 0.354 88 c C -0.565 173.590 174.090 0.107 0.000 1.183 88 c CA -0.915 55.237 56.329 -0.295 0.000 2.150 88 c CB 1.011 42.913 42.510 -1.014 0.000 2.361 88 c HN 1.113 nan 8.230 nan 0.000 0.535 89 L N 2.184 123.357 121.223 -0.084 0.000 2.438 89 L HA 0.600 4.939 4.340 -0.003 0.000 0.270 89 L C -0.603 176.098 176.870 -0.281 0.000 0.972 89 L CA -0.207 54.529 54.840 -0.172 0.000 0.831 89 L CB 1.907 43.953 42.059 -0.022 0.000 1.273 89 L HN 0.974 nan 8.230 nan 0.000 0.405 90 Q N 2.110 121.713 119.800 -0.328 0.000 2.257 90 Q HA 0.483 4.821 4.340 -0.003 0.000 0.255 90 Q C -0.675 175.051 176.000 -0.456 0.000 0.920 90 Q CA 0.237 55.840 55.803 -0.334 0.000 0.927 90 Q CB 1.103 29.702 28.738 -0.233 0.000 1.229 90 Q HN 0.804 nan 8.270 nan 0.000 0.433 91 H N 0.559 119.262 119.070 -0.611 0.000 2.575 91 H HA 0.236 4.792 4.556 0.001 0.000 0.256 91 H C -0.123 175.019 175.328 -0.310 0.000 1.162 91 H CA -0.659 54.654 56.048 -1.224 0.000 0.969 91 H CB -0.189 28.464 29.762 -1.848 0.000 1.796 91 H HN 0.705 nan 8.280 nan 0.000 0.607 92 Y N 1.523 121.611 120.300 -0.353 0.000 2.133 92 Y HA 0.076 4.624 4.550 -0.004 0.000 0.287 92 Y C -0.090 175.755 175.900 -0.093 0.000 1.134 92 Y CA 0.939 58.878 58.100 -0.269 0.000 1.133 92 Y CB 0.381 38.681 38.460 -0.266 0.000 0.987 92 Y HN 0.264 nan 8.280 nan 0.000 0.502 93 N N -0.721 118.048 118.700 0.116 0.000 2.262 93 N HA 0.206 4.944 4.740 -0.003 0.000 0.295 93 N C -1.116 174.590 175.510 0.326 0.000 1.161 93 N CA -0.019 53.117 53.050 0.144 0.000 0.767 93 N CB 1.690 40.266 38.487 0.148 0.000 1.499 93 N HN 0.089 nan 8.380 nan 0.000 0.476 94 T N -1.170 113.552 114.554 0.280 0.000 2.910 94 T HA 0.476 4.824 4.350 -0.003 0.000 0.293 94 T C -2.220 172.563 174.700 0.138 0.000 1.015 94 T CA -1.096 61.139 62.100 0.225 0.000 1.094 94 T CB 0.540 69.427 68.868 0.032 0.000 0.968 94 T HN 0.266 nan 8.240 nan 0.000 0.521 95 P HA 0.159 nan 4.420 nan 0.000 0.276 95 P C -0.598 176.867 177.300 0.276 0.000 1.230 95 P CA -0.613 62.568 63.100 0.134 0.000 0.776 95 P CB 0.393 32.147 31.700 0.090 0.000 0.888 96 W N 2.107 123.400 121.300 -0.012 0.000 2.170 96 W HA 0.253 4.908 4.660 -0.008 0.000 0.342 96 W C 0.902 177.343 176.519 -0.130 0.000 1.294 96 W CA 0.193 57.491 57.345 -0.078 0.000 1.246 96 W CB -0.305 29.090 29.460 -0.108 0.000 1.156 96 W HN 0.340 nan 8.180 nan 0.000 0.572 97 T N 0.314 114.844 114.554 -0.040 0.000 2.893 97 T HA 0.735 5.083 4.350 -0.003 0.000 0.293 97 T C -1.096 173.470 174.700 -0.223 0.000 1.027 97 T CA -0.858 61.213 62.100 -0.049 0.000 0.988 97 T CB 1.328 70.212 68.868 0.027 0.000 1.043 97 T HN 0.049 nan 8.240 nan 0.000 0.461 98 F N 0.862 120.833 119.950 0.034 0.000 2.480 98 F HA 0.673 5.197 4.527 -0.006 0.000 0.329 98 F C 1.285 177.097 175.800 0.021 0.000 1.091 98 F CA -0.544 57.464 58.000 0.014 0.000 0.972 98 F CB 1.704 40.636 39.000 -0.114 0.000 1.150 98 F HN 1.015 nan 8.300 nan 0.000 0.467 99 G N 0.512 109.456 108.800 0.239 0.000 2.636 99 G HA2 0.343 4.301 3.960 -0.003 0.000 0.246 99 G HA3 0.343 4.301 3.960 -0.003 0.000 0.246 99 G C 0.993 176.014 174.900 0.201 0.000 1.216 99 G CA -0.211 45.005 45.100 0.194 0.000 0.854 99 G HN 0.948 nan 8.290 nan 0.000 0.572 100 G N -1.109 107.789 108.800 0.164 0.000 2.744 100 G HA2 0.475 4.433 3.960 -0.003 0.000 0.211 100 G HA3 0.475 4.433 3.960 -0.003 0.000 0.211 100 G C 0.997 175.991 174.900 0.157 0.000 1.143 100 G CA 0.923 46.098 45.100 0.124 0.000 0.788 100 G HN 1.978 nan 8.290 nan 0.000 0.534 101 G N -1.822 107.132 108.800 0.258 0.000 2.690 101 G HA2 0.130 4.088 3.960 -0.003 0.000 0.686 101 G HA3 0.130 4.088 3.960 -0.003 0.000 0.686 101 G C -0.593 174.485 174.900 0.298 0.000 1.277 101 G CA -0.385 44.917 45.100 0.337 0.000 0.799 101 G HN 0.588 nan 8.290 nan 0.000 0.613 102 T N 1.458 116.222 114.554 0.351 0.000 2.809 102 T HA 0.552 4.900 4.350 -0.003 0.000 0.284 102 T C 0.137 175.020 174.700 0.305 0.000 0.992 102 T CA -0.535 61.738 62.100 0.290 0.000 0.957 102 T CB 1.589 70.625 68.868 0.279 0.000 0.942 102 T HN 0.699 nan 8.240 nan 0.000 0.439 103 K N 3.753 124.290 120.400 0.228 0.000 2.240 103 K HA 0.471 4.789 4.320 -0.003 0.000 0.271 103 K C -0.912 175.816 176.600 0.214 0.000 1.018 103 K CA -0.776 55.642 56.287 0.218 0.000 0.874 103 K CB 0.506 33.103 32.500 0.161 0.000 1.098 103 K HN 0.258 nan 8.250 nan 0.000 0.458 104 L N 4.654 126.029 121.223 0.253 0.000 2.305 104 L HA 0.293 4.631 4.340 -0.003 0.000 0.281 104 L C -0.069 176.917 176.870 0.193 0.000 1.085 104 L CA 0.295 55.264 54.840 0.214 0.000 0.813 104 L CB 1.103 43.316 42.059 0.257 0.000 1.157 104 L HN 0.784 nan 8.230 nan 0.000 0.436 105 E N 3.253 123.561 120.200 0.180 0.000 2.410 105 E HA 0.557 4.905 4.350 -0.003 0.000 0.269 105 E C -1.050 175.638 176.600 0.146 0.000 0.937 105 E CA -0.915 55.602 56.400 0.195 0.000 0.793 105 E CB 1.473 31.353 29.700 0.301 0.000 1.314 105 E HN 0.353 nan 8.360 nan 0.000 0.447 106 I N 1.666 122.296 120.570 0.100 0.000 2.416 106 I HA 0.151 4.319 4.170 -0.003 0.000 0.288 106 I C 0.495 176.605 176.117 -0.012 0.000 1.051 106 I CA -0.399 60.913 61.300 0.020 0.000 1.375 106 I CB 0.732 38.703 38.000 -0.048 0.000 1.407 106 I HN 0.464 nan 8.210 nan 0.000 0.516 107 K N 7.451 127.840 120.400 -0.018 0.000 2.270 107 K HA 0.457 4.775 4.320 -0.003 0.000 0.276 107 K C -0.349 176.094 176.600 -0.263 0.000 1.023 107 K CA -0.354 55.895 56.287 -0.064 0.000 0.955 107 K CB 0.823 33.344 32.500 0.034 0.000 0.975 107 K HN 0.741 nan 8.250 nan 0.000 0.471 108 R N -0.074 120.123 120.500 -0.505 0.000 2.781 108 R HA 0.302 4.640 4.340 -0.003 0.000 0.268 108 R C -1.011 175.156 176.300 -0.223 0.000 1.047 108 R CA -0.986 54.877 56.100 -0.394 0.000 0.925 108 R CB 0.255 30.258 30.300 -0.496 0.000 1.246 108 R HN 0.601 nan 8.270 nan 0.000 0.456 109 T N -0.888 113.616 114.554 -0.084 0.000 2.856 109 T HA 0.242 4.590 4.350 -0.003 0.000 0.306 109 T C 0.630 175.430 174.700 0.166 0.000 1.062 109 T CA -0.769 61.358 62.100 0.046 0.000 1.083 109 T CB 0.787 69.676 68.868 0.036 0.000 0.984 109 T HN 0.318 nan 8.240 nan 0.000 0.542 110 V N 1.775 121.823 119.914 0.222 0.000 2.599 110 V HA 0.435 4.553 4.120 -0.003 0.000 0.300 110 V C 0.714 176.964 176.094 0.261 0.000 1.034 110 V CA 0.205 62.684 62.300 0.298 0.000 1.115 110 V CB -0.083 31.863 31.823 0.205 0.000 0.934 110 V HN 1.234 nan 8.190 nan 0.000 0.485 111 A N 4.894 127.922 122.820 0.347 0.000 2.353 111 A HA 0.826 5.144 4.320 -0.003 0.000 0.299 111 A C -0.035 177.690 177.584 0.235 0.000 1.089 111 A CA -0.215 51.971 52.037 0.249 0.000 0.736 111 A CB 1.259 20.386 19.000 0.210 0.000 1.195 111 A HN 1.265 nan 8.150 nan 0.000 0.447 112 A N 4.236 127.145 122.820 0.149 0.000 2.371 112 A HA 0.713 5.031 4.320 -0.003 0.000 0.257 112 A C -2.233 175.340 177.584 -0.018 0.000 1.089 112 A CA -1.253 50.812 52.037 0.047 0.000 0.794 112 A CB -0.258 18.781 19.000 0.064 0.000 1.029 112 A HN 0.601 nan 8.150 nan 0.000 0.488 113 P HA 0.206 nan 4.420 nan 0.000 0.278 113 P C -0.545 176.728 177.300 -0.045 0.000 1.238 113 P CA -0.202 62.877 63.100 -0.034 0.000 0.794 113 P CB 0.979 32.518 31.700 -0.269 0.000 0.955 114 S N 0.929 116.644 115.700 0.025 0.000 2.475 114 S HA 0.328 4.796 4.470 -0.003 0.000 0.281 114 S C 0.151 174.636 174.600 -0.191 0.000 1.198 114 S CA -0.532 57.615 58.200 -0.090 0.000 1.063 114 S CB 0.326 63.580 63.200 0.090 0.000 0.972 114 S HN 0.193 nan 8.310 nan 0.000 0.486 115 V N 4.674 124.311 119.914 -0.461 0.000 2.483 115 V HA 0.632 4.751 4.120 -0.003 0.000 0.295 115 V C -0.812 174.867 176.094 -0.692 0.000 1.035 115 V CA -0.563 61.514 62.300 -0.371 0.000 0.896 115 V CB 0.848 32.511 31.823 -0.266 0.000 0.986 115 V HN 0.769 nan 8.190 nan 0.000 0.447 116 F N 3.762 123.647 119.950 -0.108 0.000 2.601 116 F HA 0.660 5.185 4.527 -0.003 0.000 0.309 116 F C -0.320 175.295 175.800 -0.308 0.000 1.089 116 F CA -0.576 57.279 58.000 -0.241 0.000 0.940 116 F CB 2.008 40.820 39.000 -0.313 0.000 1.273 116 F HN 0.321 nan 8.300 nan 0.000 0.450 117 I N 2.383 122.837 120.570 -0.193 0.000 2.509 117 I HA 0.590 4.758 4.170 -0.003 0.000 0.293 117 I C -1.770 174.188 176.117 -0.264 0.000 1.020 117 I CA -0.720 60.541 61.300 -0.064 0.000 1.088 117 I CB 1.434 39.548 38.000 0.189 0.000 1.267 117 I HN 0.456 nan 8.210 nan 0.000 0.430 118 F N 7.259 127.339 119.950 0.216 0.000 2.477 118 F HA 0.543 5.068 4.527 -0.003 0.000 0.335 118 F C -2.280 173.486 175.800 -0.057 0.000 1.130 118 F CA -2.313 55.713 58.000 0.043 0.000 0.948 118 F CB 1.224 40.248 39.000 0.039 0.000 1.154 118 F HN 0.248 nan 8.300 nan 0.000 0.439 119 P HA 0.145 nan 4.420 nan 0.000 0.272 119 P C -2.462 174.733 177.300 -0.176 0.000 1.230 119 P CA -1.029 61.785 63.100 -0.476 0.000 0.788 119 P CB -0.074 31.158 31.700 -0.780 0.000 0.949 120 P HA 0.023 nan 4.420 nan 0.000 0.271 120 P C -0.253 176.952 177.300 -0.159 0.000 1.218 120 P CA 0.043 63.002 63.100 -0.234 0.000 0.780 120 P CB 0.265 31.699 31.700 -0.443 0.000 0.901 121 S N 0.755 116.384 115.700 -0.118 0.000 2.592 121 S HA 0.095 4.563 4.470 -0.003 0.000 0.271 121 S C 0.858 175.419 174.600 -0.065 0.000 1.326 121 S CA -0.392 57.761 58.200 -0.079 0.000 1.024 121 S CB 0.358 63.516 63.200 -0.070 0.000 0.921 121 S HN 0.339 nan 8.310 nan 0.000 0.527 122 D N 1.629 122.008 120.400 -0.035 0.000 2.149 122 D HA -0.100 4.539 4.640 -0.003 0.000 0.198 122 D C 1.738 178.024 176.300 -0.023 0.000 0.990 122 D CA 1.615 55.605 54.000 -0.016 0.000 0.839 122 D CB -0.354 40.444 40.800 -0.002 0.000 0.948 122 D HN 0.778 nan 8.370 nan 0.000 0.460 123 E N 0.770 120.952 120.200 -0.030 0.000 2.058 123 E HA -0.206 4.142 4.350 -0.003 0.000 0.194 123 E C 2.033 178.610 176.600 -0.038 0.000 0.997 123 E CA 0.954 57.336 56.400 -0.030 0.000 0.801 123 E CB -0.233 29.447 29.700 -0.033 0.000 0.746 123 E HN 0.343 nan 8.360 nan 0.000 0.450 124 Q N 0.481 120.248 119.800 -0.055 0.000 2.084 124 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 124 Q C 2.140 178.103 176.000 -0.062 0.000 0.978 124 Q CA 1.044 56.807 55.803 -0.066 0.000 0.844 124 Q CB -0.091 28.591 28.738 -0.093 0.000 0.898 124 Q HN 0.327 nan 8.270 nan 0.000 0.426 125 L N 0.614 121.800 121.223 -0.062 0.000 2.187 125 L HA -0.228 4.110 4.340 -0.003 0.000 0.213 125 L C 2.358 179.219 176.870 -0.014 0.000 1.100 125 L CA 1.294 56.110 54.840 -0.040 0.000 0.765 125 L CB -0.391 41.663 42.059 -0.008 0.000 0.904 125 L HN 0.215 nan 8.230 nan 0.000 0.437 126 K N -0.080 120.312 120.400 -0.014 0.000 2.152 126 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 126 K C 2.281 178.875 176.600 -0.010 0.000 1.048 126 K CA 1.676 57.959 56.287 -0.008 0.000 0.933 126 K CB -0.236 32.258 32.500 -0.009 0.000 0.721 126 K HN 0.389 nan 8.250 nan 0.000 0.447 127 S N -0.301 115.387 115.700 -0.020 0.000 2.447 127 S HA -0.026 4.442 4.470 -0.003 0.000 0.233 127 S C 1.498 176.089 174.600 -0.016 0.000 1.006 127 S CA 0.983 59.171 58.200 -0.020 0.000 0.957 127 S CB -0.073 63.110 63.200 -0.029 0.000 0.773 127 S HN 0.478 nan 8.310 nan 0.000 0.507 128 G N -0.555 108.237 108.800 -0.014 0.000 2.159 128 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.227 128 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.227 128 G C 0.100 174.993 174.900 -0.012 0.000 0.986 128 G CA 0.120 45.217 45.100 -0.004 0.000 0.651 128 G HN 0.739 nan 8.290 nan 0.000 0.523 129 T N 0.020 114.553 114.554 -0.035 0.000 2.900 129 T HA 0.795 5.143 4.350 -0.003 0.000 0.295 129 T C -0.288 174.344 174.700 -0.113 0.000 1.044 129 T CA 0.339 62.405 62.100 -0.056 0.000 0.995 129 T CB 2.061 70.898 68.868 -0.052 0.000 1.072 129 T HN 1.493 nan 8.240 nan 0.000 0.473 130 A N 1.661 124.382 122.820 -0.165 0.000 2.343 130 A HA 0.751 5.069 4.320 -0.003 0.000 0.308 130 A C -0.333 177.086 177.584 -0.275 0.000 1.092 130 A CA -0.673 51.166 52.037 -0.329 0.000 0.751 130 A CB 1.094 19.720 19.000 -0.624 0.000 1.203 130 A HN 0.643 nan 8.150 nan 0.000 0.452 131 S N 1.079 116.631 115.700 -0.247 0.000 2.456 131 S HA 0.555 5.023 4.470 -0.003 0.000 0.316 131 S C -0.332 174.168 174.600 -0.167 0.000 1.089 131 S CA -0.465 57.629 58.200 -0.175 0.000 1.101 131 S CB 1.263 64.399 63.200 -0.107 0.000 0.995 131 S HN 0.622 nan 8.310 nan 0.000 0.468 132 V N 3.910 123.731 119.914 -0.155 0.000 2.417 132 V HA 0.530 4.648 4.120 -0.003 0.000 0.291 132 V C -0.278 175.927 176.094 0.185 0.000 1.024 132 V CA -0.703 61.594 62.300 -0.005 0.000 0.861 132 V CB 1.449 33.222 31.823 -0.084 0.000 0.985 132 V HN 0.623 nan 8.190 nan 0.000 0.436 133 V N 3.894 124.055 119.914 0.413 0.000 2.495 133 V HA 0.412 4.530 4.120 -0.003 0.000 0.298 133 V C -0.237 176.240 176.094 0.639 0.000 1.031 133 V CA -0.463 62.141 62.300 0.506 0.000 0.871 133 V CB 1.847 33.883 31.823 0.355 0.000 0.988 133 V HN 1.039 nan 8.190 nan 0.000 0.432 134 c N 7.162 126.096 118.600 0.557 0.000 2.322 134 c HA 0.789 5.357 4.570 -0.003 0.000 0.324 134 c C -0.555 173.684 174.090 0.248 0.000 1.284 134 c CA -0.623 55.858 56.329 0.253 0.000 1.606 134 c CB 0.358 42.763 42.510 -0.174 0.000 2.251 134 c HN 0.826 nan 8.230 nan 0.000 0.502 135 L N 6.964 128.349 121.223 0.271 0.000 2.313 135 L HA 0.750 5.088 4.340 -0.003 0.000 0.283 135 L C -1.186 175.830 176.870 0.244 0.000 1.013 135 L CA -0.153 54.875 54.840 0.313 0.000 0.816 135 L CB 1.310 43.646 42.059 0.462 0.000 1.236 135 L HN 0.593 nan 8.230 nan 0.000 0.419 136 L N 5.126 126.476 121.223 0.212 0.000 2.276 136 L HA 0.481 4.819 4.340 -0.003 0.000 0.286 136 L C -0.343 176.755 176.870 0.381 0.000 1.024 136 L CA -0.067 54.875 54.840 0.170 0.000 0.826 136 L CB 0.998 43.016 42.059 -0.068 0.000 1.211 136 L HN 0.664 nan 8.230 nan 0.000 0.422 137 N N 2.592 121.505 118.700 0.355 0.000 2.425 137 N HA 0.340 5.078 4.740 -0.003 0.000 0.268 137 N C -0.681 175.009 175.510 0.300 0.000 0.991 137 N CA -0.283 52.967 53.050 0.333 0.000 0.931 137 N CB 0.441 39.148 38.487 0.365 0.000 1.130 137 N HN 0.451 nan 8.380 nan 0.000 0.493 138 N N 1.808 120.625 118.700 0.195 0.000 2.573 138 N HA -0.212 4.526 4.740 -0.003 0.000 0.280 138 N C -1.669 173.926 175.510 0.141 0.000 1.187 138 N CA 1.176 54.275 53.050 0.081 0.000 0.717 138 N CB -1.243 37.288 38.487 0.073 0.000 0.899 138 N HN 0.494 nan 8.380 nan 0.000 0.546 139 F N -1.091 118.904 119.950 0.075 0.000 2.611 139 F HA 0.857 5.383 4.527 -0.002 0.000 0.324 139 F C -0.616 175.335 175.800 0.252 0.000 1.061 139 F CA -1.405 56.610 58.000 0.025 0.000 0.954 139 F CB 1.544 40.380 39.000 -0.272 0.000 1.301 139 F HN 0.078 nan 8.300 nan 0.000 0.482 140 Y N 2.049 122.554 120.300 0.342 0.000 2.480 140 Y HA 0.534 5.082 4.550 -0.004 0.000 0.329 140 Y C -2.990 173.205 175.900 0.491 0.000 1.127 140 Y CA -2.096 56.229 58.100 0.376 0.000 1.037 140 Y CB 2.544 41.121 38.460 0.194 0.000 1.320 140 Y HN 0.527 nan 8.280 nan 0.000 0.446 141 P HA 0.181 nan 4.420 nan 0.000 0.289 141 P C -0.012 177.273 177.300 -0.025 0.000 1.299 141 P CA -0.092 62.521 63.100 -0.811 0.000 0.766 141 P CB 1.112 32.414 31.700 -0.663 0.000 1.226 142 R N 0.067 120.438 120.500 -0.216 0.000 2.120 142 R HA -0.110 4.228 4.340 -0.003 0.000 0.234 142 R C 0.208 176.587 176.300 0.132 0.000 1.123 142 R CA 1.381 57.377 56.100 -0.173 0.000 0.975 142 R CB -1.346 28.591 30.300 -0.604 0.000 0.866 142 R HN 0.375 nan 8.270 nan 0.000 0.446 143 E N 0.161 120.379 120.200 0.030 0.000 2.417 143 E HA 0.368 4.716 4.350 -0.003 0.000 0.261 143 E C -0.964 175.680 176.600 0.074 0.000 1.000 143 E CA 0.913 57.321 56.400 0.013 0.000 0.919 143 E CB 1.153 30.814 29.700 -0.066 0.000 0.955 143 E HN 0.446 nan 8.360 nan 0.000 0.455 144 A N 3.440 126.277 122.820 0.028 0.000 2.589 144 A HA 0.566 4.884 4.320 -0.003 0.000 0.296 144 A C -1.186 176.362 177.584 -0.060 0.000 1.062 144 A CA -0.873 51.147 52.037 -0.029 0.000 0.686 144 A CB 1.427 20.302 19.000 -0.209 0.000 1.282 144 A HN 0.413 nan 8.150 nan 0.000 0.404 145 K N 1.526 121.879 120.400 -0.078 0.000 2.358 145 K HA 0.657 4.975 4.320 -0.003 0.000 0.260 145 K C -1.667 174.868 176.600 -0.107 0.000 0.956 145 K CA -0.396 55.848 56.287 -0.072 0.000 0.834 145 K CB 1.548 34.013 32.500 -0.060 0.000 1.102 145 K HN 0.477 nan 8.250 nan 0.000 0.431 146 V N 4.294 124.145 119.914 -0.106 0.000 2.376 146 V HA 0.228 4.346 4.120 -0.003 0.000 0.287 146 V C -0.797 175.197 176.094 -0.166 0.000 1.015 146 V CA -0.778 61.417 62.300 -0.175 0.000 0.834 146 V CB 1.279 32.989 31.823 -0.188 0.000 1.001 146 V HN 0.740 nan 8.190 nan 0.000 0.428 147 Q N 4.030 123.711 119.800 -0.199 0.000 2.333 147 Q HA 0.438 4.776 4.340 -0.003 0.000 0.268 147 Q C -1.354 174.549 176.000 -0.161 0.000 1.007 147 Q CA -0.255 55.481 55.803 -0.110 0.000 0.810 147 Q CB 1.152 29.854 28.738 -0.060 0.000 1.264 147 Q HN 0.640 nan 8.270 nan 0.000 0.452 148 W N 3.677 124.976 121.300 -0.001 0.000 2.218 148 W HA 0.417 5.075 4.660 -0.004 0.000 0.326 148 W C 0.045 176.543 176.519 -0.035 0.000 1.276 148 W CA -0.230 57.117 57.345 0.003 0.000 1.210 148 W CB 0.968 30.447 29.460 0.031 0.000 1.143 148 W HN 0.378 nan 8.180 nan 0.000 0.563 149 K N 1.934 122.474 120.400 0.233 0.000 2.422 149 K HA 0.653 4.971 4.320 -0.003 0.000 0.251 149 K C -1.499 175.070 176.600 -0.051 0.000 0.933 149 K CA -1.073 55.245 56.287 0.052 0.000 0.798 149 K CB 2.538 35.027 32.500 -0.019 0.000 1.238 149 K HN 0.108 nan 8.250 nan 0.000 0.428 150 V N 2.579 122.368 119.914 -0.208 0.000 2.483 150 V HA 0.131 4.249 4.120 -0.003 0.000 0.297 150 V C -0.509 175.321 176.094 -0.441 0.000 1.027 150 V CA -0.645 61.351 62.300 -0.507 0.000 0.855 150 V CB 1.469 32.924 31.823 -0.613 0.000 0.995 150 V HN 0.875 nan 8.190 nan 0.000 0.424 151 D N 4.374 124.525 120.400 -0.416 0.000 2.751 151 D HA -0.200 4.438 4.640 -0.003 0.000 0.233 151 D C 0.930 177.143 176.300 -0.144 0.000 1.149 151 D CA 1.361 55.235 54.000 -0.209 0.000 0.682 151 D CB -0.759 39.991 40.800 -0.084 0.000 1.068 151 D HN 0.861 nan 8.370 nan 0.000 0.429 152 N N -3.489 115.121 118.700 -0.149 0.000 2.909 152 N HA -0.215 4.523 4.740 -0.003 0.000 0.242 152 N C 0.117 175.580 175.510 -0.078 0.000 0.975 152 N CA 1.412 54.404 53.050 -0.096 0.000 0.921 152 N CB -1.340 37.104 38.487 -0.071 0.000 1.112 152 N HN 0.580 nan 8.380 nan 0.000 0.581 153 A N 0.509 123.272 122.820 -0.095 0.000 2.325 153 A HA 0.704 5.022 4.320 -0.003 0.000 0.333 153 A C 0.590 178.140 177.584 -0.057 0.000 1.155 153 A CA -0.557 51.438 52.037 -0.069 0.000 0.814 153 A CB 0.803 19.761 19.000 -0.069 0.000 1.206 153 A HN 0.192 nan 8.150 nan 0.000 0.482 154 L N 1.174 122.380 121.223 -0.029 0.000 2.540 154 L HA 0.137 4.475 4.340 -0.003 0.000 0.276 154 L C 0.403 177.275 176.870 0.004 0.000 1.212 154 L CA 0.251 55.090 54.840 -0.002 0.000 0.893 154 L CB 0.257 42.318 42.059 0.003 0.000 1.138 154 L HN 0.823 nan 8.230 nan 0.000 0.491 155 Q N 1.866 121.694 119.800 0.046 0.000 2.363 155 Q HA 0.262 4.600 4.340 -0.003 0.000 0.265 155 Q C -0.238 175.822 176.000 0.100 0.000 1.032 155 Q CA -0.164 55.668 55.803 0.047 0.000 0.746 155 Q CB 1.747 30.510 28.738 0.042 0.000 1.237 155 Q HN 0.581 nan 8.270 nan 0.000 0.475 156 S N 1.582 117.321 115.700 0.065 0.000 2.511 156 S HA 0.329 4.797 4.470 -0.003 0.000 0.214 156 S C 0.587 175.228 174.600 0.067 0.000 0.997 156 S CA 0.168 58.417 58.200 0.080 0.000 0.908 156 S CB 0.611 63.844 63.200 0.054 0.000 0.803 156 S HN 0.718 nan 8.310 nan 0.000 0.504 157 G N 0.887 109.711 108.800 0.039 0.000 2.522 157 G HA2 0.458 4.416 3.960 -0.003 0.000 0.304 157 G HA3 0.458 4.416 3.960 -0.003 0.000 0.304 157 G C -0.107 174.792 174.900 -0.001 0.000 1.210 157 G CA -0.730 44.383 45.100 0.022 0.000 0.960 157 G HN 0.316 nan 8.290 nan 0.000 0.497 158 N N -1.749 116.946 118.700 -0.009 0.000 2.741 158 N HA -0.220 4.518 4.740 -0.003 0.000 0.251 158 N C 0.001 175.471 175.510 -0.068 0.000 1.112 158 N CA 1.050 54.077 53.050 -0.038 0.000 0.750 158 N CB -1.217 37.237 38.487 -0.055 0.000 1.119 158 N HN 0.781 nan 8.380 nan 0.000 0.561 159 S N -1.095 114.596 115.700 -0.015 0.000 2.568 159 S HA 0.711 5.179 4.470 -0.003 0.000 0.293 159 S C -0.896 173.753 174.600 0.082 0.000 1.089 159 S CA -0.883 57.329 58.200 0.021 0.000 0.945 159 S CB 2.963 66.227 63.200 0.108 0.000 1.077 159 S HN 0.166 nan 8.310 nan 0.000 0.485 160 Q N 0.608 120.471 119.800 0.106 0.000 2.359 160 Q HA 0.465 4.803 4.340 -0.003 0.000 0.274 160 Q C -1.393 174.687 176.000 0.133 0.000 1.074 160 Q CA -0.656 55.207 55.803 0.100 0.000 0.810 160 Q CB 2.798 31.574 28.738 0.063 0.000 1.342 160 Q HN 0.765 nan 8.270 nan 0.000 0.427 161 E N 0.749 121.018 120.200 0.115 0.000 2.195 161 E HA 0.597 4.945 4.350 -0.003 0.000 0.271 161 E C -1.133 175.528 176.600 0.102 0.000 0.923 161 E CA -0.512 55.962 56.400 0.123 0.000 0.790 161 E CB 2.129 31.896 29.700 0.113 0.000 1.155 161 E HN 0.340 nan 8.360 nan 0.000 0.402 162 S N 1.015 116.782 115.700 0.112 0.000 2.548 162 S HA 0.556 5.024 4.470 -0.003 0.000 0.286 162 S C -0.897 173.775 174.600 0.120 0.000 1.098 162 S CA -0.722 57.538 58.200 0.098 0.000 0.930 162 S CB 1.815 65.066 63.200 0.084 0.000 1.070 162 S HN 0.243 nan 8.310 nan 0.000 0.480 163 V N 2.051 122.031 119.914 0.111 0.000 2.735 163 V HA 0.607 4.725 4.120 -0.003 0.000 0.310 163 V C 0.403 176.573 176.094 0.127 0.000 1.061 163 V CA -0.980 61.401 62.300 0.136 0.000 0.913 163 V CB 2.130 34.025 31.823 0.120 0.000 1.005 163 V HN 1.034 nan 8.190 nan 0.000 0.428 164 T N 0.225 114.863 114.554 0.140 0.000 2.849 164 T HA 0.421 4.769 4.350 -0.003 0.000 0.284 164 T C -0.015 174.781 174.700 0.161 0.000 1.004 164 T CA -0.645 61.523 62.100 0.112 0.000 1.021 164 T CB 0.990 69.899 68.868 0.068 0.000 1.013 164 T HN 0.567 nan 8.240 nan 0.000 0.527 165 E N 0.904 121.164 120.200 0.101 0.000 2.408 165 E HA 0.051 4.399 4.350 -0.003 0.000 0.259 165 E C 0.258 176.851 176.600 -0.013 0.000 1.110 165 E CA -0.156 56.304 56.400 0.100 0.000 0.929 165 E CB 0.508 30.240 29.700 0.054 0.000 0.971 165 E HN 0.741 nan 8.360 nan 0.000 0.438 166 Q N 1.485 121.223 119.800 -0.104 0.000 2.286 166 Q HA -0.090 4.248 4.340 -0.003 0.000 0.290 166 Q C -0.590 175.255 176.000 -0.259 0.000 1.049 166 Q CA 0.190 55.711 55.803 -0.471 0.000 0.923 166 Q CB 0.417 28.897 28.738 -0.429 0.000 1.183 166 Q HN 0.325 nan 8.270 nan 0.000 0.383 167 D N 1.211 121.444 120.400 -0.280 0.000 2.424 167 D HA -0.040 4.598 4.640 -0.003 0.000 0.244 167 D C 0.881 177.106 176.300 -0.124 0.000 1.134 167 D CA 0.586 54.491 54.000 -0.158 0.000 0.881 167 D CB 0.895 41.610 40.800 -0.141 0.000 1.191 167 D HN 0.595 nan 8.370 nan 0.000 0.445 168 S N 3.160 118.813 115.700 -0.079 0.000 2.423 168 S HA -0.141 4.327 4.470 -0.003 0.000 0.231 168 S C 1.391 175.956 174.600 -0.058 0.000 1.014 168 S CA 0.703 58.868 58.200 -0.060 0.000 0.965 168 S CB -0.038 63.139 63.200 -0.038 0.000 0.785 168 S HN 0.504 nan 8.310 nan 0.000 0.495 169 K N 1.121 121.486 120.400 -0.059 0.000 2.168 169 K HA 0.047 4.365 4.320 -0.003 0.000 0.201 169 K C 1.090 177.653 176.600 -0.061 0.000 1.049 169 K CA 1.233 57.490 56.287 -0.050 0.000 0.974 169 K CB -0.031 32.447 32.500 -0.037 0.000 0.792 169 K HN 0.578 nan 8.250 nan 0.000 0.463 170 D N -1.303 119.051 120.400 -0.077 0.000 2.500 170 D HA 0.068 4.706 4.640 -0.003 0.000 0.217 170 D C -0.171 176.049 176.300 -0.132 0.000 1.159 170 D CA -0.078 53.871 54.000 -0.085 0.000 0.828 170 D CB 0.584 41.350 40.800 -0.057 0.000 1.039 170 D HN -0.123 nan 8.370 nan 0.000 0.512 171 S N -0.644 114.957 115.700 -0.165 0.000 3.476 171 S HA -0.185 4.283 4.470 -0.003 0.000 0.309 171 S C 0.603 175.027 174.600 -0.293 0.000 1.222 171 S CA 1.128 59.185 58.200 -0.237 0.000 0.922 171 S CB -2.614 60.440 63.200 -0.243 0.000 1.023 171 S HN 0.855 nan 8.310 nan 0.000 0.591 172 T N -1.326 113.076 114.554 -0.253 0.000 2.897 172 T HA 0.732 5.080 4.350 -0.003 0.000 0.278 172 T C -0.189 174.206 174.700 -0.509 0.000 0.981 172 T CA -0.620 61.342 62.100 -0.232 0.000 0.973 172 T CB 0.899 69.701 68.868 -0.109 0.000 1.092 172 T HN 0.169 nan 8.240 nan 0.000 0.543 173 Y N -0.621 119.458 120.300 -0.368 0.000 2.528 173 Y HA 0.649 5.197 4.550 -0.004 0.000 0.335 173 Y C 0.618 176.113 175.900 -0.674 0.000 1.093 173 Y CA -0.833 56.966 58.100 -0.502 0.000 1.134 173 Y CB 2.346 40.441 38.460 -0.608 0.000 1.253 173 Y HN 0.737 nan 8.280 nan 0.000 0.478 174 S N 1.739 117.368 115.700 -0.119 0.000 2.570 174 S HA 0.736 5.204 4.470 -0.003 0.000 0.286 174 S C -1.696 173.067 174.600 0.271 0.000 1.099 174 S CA -0.795 57.472 58.200 0.113 0.000 0.913 174 S CB 1.896 65.169 63.200 0.122 0.000 1.085 174 S HN 0.574 nan 8.310 nan 0.000 0.480 175 L N 2.074 123.549 121.223 0.421 0.000 2.445 175 L HA 0.770 5.108 4.340 -0.003 0.000 0.262 175 L C -0.872 176.143 176.870 0.242 0.000 0.974 175 L CA -0.301 54.734 54.840 0.324 0.000 0.822 175 L CB 2.031 44.324 42.059 0.389 0.000 1.339 175 L HN 0.794 nan 8.230 nan 0.000 0.409 176 S N 1.849 117.667 115.700 0.196 0.000 2.501 176 S HA 0.717 5.185 4.470 -0.003 0.000 0.301 176 S C -0.656 174.065 174.600 0.201 0.000 1.096 176 S CA -0.629 57.690 58.200 0.198 0.000 1.063 176 S CB 1.796 65.101 63.200 0.174 0.000 1.042 176 S HN 0.636 nan 8.310 nan 0.000 0.494 177 S N 1.479 117.333 115.700 0.256 0.000 2.552 177 S HA 0.644 5.112 4.470 -0.003 0.000 0.314 177 S C -0.972 173.927 174.600 0.497 0.000 1.099 177 S CA -0.451 57.959 58.200 0.350 0.000 1.070 177 S CB 0.876 64.279 63.200 0.340 0.000 0.998 177 S HN 0.800 nan 8.310 nan 0.000 0.474 178 T N 5.308 120.061 114.554 0.331 0.000 2.786 178 T HA 0.430 4.778 4.350 -0.003 0.000 0.283 178 T C -0.826 173.866 174.700 -0.014 0.000 0.992 178 T CA -0.397 61.815 62.100 0.188 0.000 0.954 178 T CB 0.999 69.927 68.868 0.100 0.000 0.934 178 T HN 0.546 nan 8.240 nan 0.000 0.440 179 L N 4.266 125.305 121.223 -0.307 0.000 2.257 179 L HA 0.528 4.866 4.340 -0.003 0.000 0.290 179 L C -0.184 176.509 176.870 -0.296 0.000 1.044 179 L CA 0.195 54.707 54.840 -0.548 0.000 0.810 179 L CB 0.865 42.174 42.059 -1.251 0.000 1.193 179 L HN 0.566 nan 8.230 nan 0.000 0.425 180 T N 6.817 121.260 114.554 -0.184 0.000 2.756 180 T HA 0.632 4.980 4.350 -0.003 0.000 0.290 180 T C -0.311 174.338 174.700 -0.085 0.000 0.985 180 T CA -0.273 61.756 62.100 -0.120 0.000 0.955 180 T CB 0.485 69.309 68.868 -0.074 0.000 0.930 180 T HN 0.428 nan 8.240 nan 0.000 0.451 181 L N 2.107 123.288 121.223 -0.070 0.000 2.371 181 L HA 0.605 4.943 4.340 -0.003 0.000 0.262 181 L C 0.685 177.561 176.870 0.010 0.000 1.006 181 L CA -1.262 53.579 54.840 0.001 0.000 0.818 181 L CB 2.140 44.249 42.059 0.085 0.000 1.354 181 L HN 0.660 nan 8.230 nan 0.000 0.415 182 S N -0.092 115.632 115.700 0.041 0.000 2.579 182 S HA 0.062 4.530 4.470 -0.003 0.000 0.275 182 S C 0.911 175.558 174.600 0.079 0.000 1.345 182 S CA -0.324 57.901 58.200 0.041 0.000 1.031 182 S CB 1.120 64.346 63.200 0.043 0.000 0.892 182 S HN 0.788 nan 8.310 nan 0.000 0.529 183 K N 1.692 122.129 120.400 0.062 0.000 2.074 183 K HA -0.217 4.101 4.320 -0.003 0.000 0.209 183 K C 2.213 178.899 176.600 0.143 0.000 1.048 183 K CA 1.593 57.944 56.287 0.107 0.000 0.926 183 K CB -0.930 31.610 32.500 0.067 0.000 0.713 183 K HN 0.808 nan 8.250 nan 0.000 0.444 184 A N 1.440 124.314 122.820 0.090 0.000 1.883 184 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 184 A C 1.773 179.408 177.584 0.085 0.000 1.186 184 A CA 2.105 54.183 52.037 0.069 0.000 0.624 184 A CB -0.641 18.384 19.000 0.042 0.000 0.822 184 A HN 0.418 nan 8.150 nan 0.000 0.444 185 D N -2.025 118.448 120.400 0.121 0.000 2.144 185 D HA -0.118 4.520 4.640 -0.003 0.000 0.200 185 D C 1.656 178.134 176.300 0.297 0.000 0.978 185 D CA 1.268 55.370 54.000 0.170 0.000 0.833 185 D CB -0.371 40.532 40.800 0.171 0.000 0.961 185 D HN 0.574 nan 8.370 nan 0.000 0.470 186 Y N 1.882 122.279 120.300 0.161 0.000 2.145 186 Y HA -0.136 4.412 4.550 -0.003 0.000 0.286 186 Y C 1.755 177.793 175.900 0.231 0.000 1.145 186 Y CA 1.555 59.782 58.100 0.211 0.000 1.148 186 Y CB -0.031 38.456 38.460 0.045 0.000 0.981 186 Y HN -0.028 nan 8.280 nan 0.000 0.507 187 E N -0.326 119.916 120.200 0.069 0.000 2.511 187 E HA -0.088 4.260 4.350 -0.003 0.000 0.196 187 E C 1.532 178.077 176.600 -0.091 0.000 1.066 187 E CA 0.276 56.645 56.400 -0.052 0.000 0.871 187 E CB 0.015 29.735 29.700 0.032 0.000 0.863 187 E HN 0.490 nan 8.360 nan 0.000 0.520 188 K N 0.111 120.423 120.400 -0.147 0.000 2.459 188 K HA 0.037 4.355 4.320 -0.003 0.000 0.193 188 K C 0.345 176.602 176.600 -0.572 0.000 1.030 188 K CA 0.500 56.572 56.287 -0.359 0.000 1.026 188 K CB 0.290 32.509 32.500 -0.468 0.000 0.809 188 K HN 0.124 nan 8.250 nan 0.000 0.504 189 H N -0.878 118.164 119.070 -0.047 0.000 2.797 189 H HA 0.161 4.715 4.556 -0.003 0.000 0.372 189 H C 0.300 175.566 175.328 -0.103 0.000 1.168 189 H CA -0.550 55.427 56.048 -0.118 0.000 1.163 189 H CB 2.181 31.792 29.762 -0.251 0.000 1.778 189 H HN -0.173 nan 8.280 nan 0.000 0.551 190 K N 1.120 121.513 120.400 -0.011 0.000 2.190 190 K HA 0.129 4.447 4.320 -0.003 0.000 0.202 190 K C -0.129 176.444 176.600 -0.046 0.000 1.045 190 K CA 0.521 56.803 56.287 -0.007 0.000 0.976 190 K CB 0.557 33.048 32.500 -0.014 0.000 0.849 190 K HN 0.228 nan 8.250 nan 0.000 0.468 191 V N 2.337 122.123 119.914 -0.214 0.000 2.394 191 V HA 0.292 4.410 4.120 -0.003 0.000 0.282 191 V C -1.095 174.646 176.094 -0.588 0.000 1.031 191 V CA -0.721 61.415 62.300 -0.273 0.000 0.881 191 V CB 0.746 32.453 31.823 -0.192 0.000 0.982 191 V HN 0.109 nan 8.190 nan 0.000 0.451 192 Y N 2.455 122.473 120.300 -0.469 0.000 2.376 192 Y HA 0.783 5.331 4.550 -0.003 0.000 0.340 192 Y C 0.257 175.998 175.900 -0.264 0.000 0.965 192 Y CA -0.494 57.363 58.100 -0.406 0.000 1.078 192 Y CB 2.266 40.329 38.460 -0.662 0.000 1.193 192 Y HN 0.799 nan 8.280 nan 0.000 0.452 193 A N 1.745 124.624 122.820 0.099 0.000 2.520 193 A HA 0.751 5.069 4.320 -0.003 0.000 0.298 193 A C -1.237 176.334 177.584 -0.022 0.000 1.051 193 A CA -0.794 51.261 52.037 0.031 0.000 0.690 193 A CB 0.551 19.524 19.000 -0.046 0.000 1.281 193 A HN 0.973 nan 8.150 nan 0.000 0.402 194 c N 0.899 119.355 118.600 -0.240 0.000 2.369 194 c HA 0.844 5.412 4.570 -0.003 0.000 0.322 194 c C -0.365 173.534 174.090 -0.318 0.000 1.258 194 c CA -0.615 55.395 56.329 -0.530 0.000 1.487 194 c CB 0.593 42.481 42.510 -1.036 0.000 2.165 194 c HN 0.975 nan 8.230 nan 0.000 0.483 195 E N 2.718 122.755 120.200 -0.271 0.000 2.151 195 E HA 0.611 4.959 4.350 -0.003 0.000 0.275 195 E C -1.374 175.111 176.600 -0.192 0.000 0.936 195 E CA -0.405 55.884 56.400 -0.185 0.000 0.777 195 E CB 1.730 31.353 29.700 -0.128 0.000 1.108 195 E HN 0.719 nan 8.360 nan 0.000 0.401 196 V N 4.198 124.009 119.914 -0.171 0.000 2.384 196 V HA 0.311 4.429 4.120 -0.003 0.000 0.287 196 V C -0.194 175.831 176.094 -0.115 0.000 1.020 196 V CA -0.583 61.616 62.300 -0.167 0.000 0.850 196 V CB 1.809 33.513 31.823 -0.199 0.000 0.987 196 V HN 0.732 nan 8.190 nan 0.000 0.436 197 T N 4.949 119.446 114.554 -0.095 0.000 2.797 197 T HA 0.559 4.907 4.350 -0.003 0.000 0.279 197 T C -0.755 173.935 174.700 -0.017 0.000 0.991 197 T CA -0.304 61.763 62.100 -0.057 0.000 0.979 197 T CB 0.611 69.443 68.868 -0.059 0.000 0.943 197 T HN 0.773 nan 8.240 nan 0.000 0.444 198 H N 1.622 120.624 119.070 -0.112 0.000 3.046 198 H HA 0.197 4.751 4.556 -0.004 0.000 0.363 198 H C 0.492 175.788 175.328 -0.053 0.000 1.203 198 H CA -0.472 55.513 56.048 -0.105 0.000 1.169 198 H CB 2.046 31.716 29.762 -0.152 0.000 1.851 198 H HN 0.690 nan 8.280 nan 0.000 0.546 199 Q N 2.300 121.730 119.800 -0.617 0.000 2.234 199 Q HA -0.081 4.257 4.340 -0.003 0.000 0.206 199 Q C 1.243 177.201 176.000 -0.069 0.000 0.980 199 Q CA 1.950 57.570 55.803 -0.305 0.000 0.869 199 Q CB -0.194 28.344 28.738 -0.334 0.000 0.912 199 Q HN 0.814 nan 8.270 nan 0.000 0.436 200 G N 0.126 109.019 108.800 0.155 0.000 2.813 200 G HA2 0.110 4.069 3.960 -0.003 0.000 0.209 200 G HA3 0.110 4.069 3.960 -0.003 0.000 0.209 200 G C 0.274 175.262 174.900 0.146 0.000 1.150 200 G CA -0.185 45.059 45.100 0.240 0.000 0.785 200 G HN 0.172 nan 8.290 nan 0.000 0.535 201 L N 1.265 122.555 121.223 0.112 0.000 2.296 201 L HA 0.233 4.571 4.340 -0.003 0.000 0.286 201 L C 1.736 178.616 176.870 0.016 0.000 1.023 201 L CA -0.558 54.309 54.840 0.046 0.000 0.812 201 L CB 2.040 44.114 42.059 0.026 0.000 1.223 201 L HN 0.174 nan 8.230 nan 0.000 0.421 202 S N 0.607 116.311 115.700 0.007 0.000 2.402 202 S HA -0.039 4.429 4.470 -0.003 0.000 0.229 202 S C 0.696 175.289 174.600 -0.012 0.000 1.021 202 S CA 0.567 58.765 58.200 -0.002 0.000 0.974 202 S CB -0.128 63.071 63.200 -0.002 0.000 0.800 202 S HN 0.704 nan 8.310 nan 0.000 0.484 203 S N 0.269 115.959 115.700 -0.017 0.000 2.579 203 S HA 0.704 5.172 4.470 -0.003 0.000 0.272 203 S C -3.496 171.084 174.600 -0.033 0.000 1.141 203 S CA -1.698 56.487 58.200 -0.025 0.000 0.843 203 S CB 1.022 64.207 63.200 -0.025 0.000 1.122 203 S HN 0.033 nan 8.310 nan 0.000 0.468 204 P HA 0.277 nan 4.420 nan 0.000 0.266 204 P C -0.982 176.279 177.300 -0.065 0.000 1.195 204 P CA -0.348 62.719 63.100 -0.056 0.000 0.768 204 P CB 0.360 32.024 31.700 -0.060 0.000 0.838 205 V N 3.385 123.249 119.914 -0.083 0.000 2.472 205 V HA 0.356 4.474 4.120 -0.003 0.000 0.290 205 V C 0.281 176.308 176.094 -0.112 0.000 1.037 205 V CA -0.095 62.148 62.300 -0.095 0.000 0.908 205 V CB 1.681 33.438 31.823 -0.111 0.000 0.985 205 V HN 0.521 nan 8.190 nan 0.000 0.454 206 T N 5.198 119.691 114.554 -0.101 0.000 2.792 206 T HA 0.461 4.809 4.350 -0.003 0.000 0.280 206 T C -0.439 174.203 174.700 -0.098 0.000 0.990 206 T CA -0.834 61.203 62.100 -0.106 0.000 0.960 206 T CB 1.132 69.950 68.868 -0.084 0.000 0.939 206 T HN 0.397 nan 8.240 nan 0.000 0.439 207 K N 2.576 122.911 120.400 -0.109 0.000 2.182 207 K HA 0.735 5.053 4.320 -0.003 0.000 0.262 207 K C -0.125 176.469 176.600 -0.010 0.000 0.957 207 K CA -0.613 55.632 56.287 -0.070 0.000 0.842 207 K CB 1.856 34.295 32.500 -0.100 0.000 1.099 207 K HN 0.818 nan 8.250 nan 0.000 0.438 208 S N 1.364 117.092 115.700 0.048 0.000 2.607 208 S HA 0.822 5.290 4.470 -0.003 0.000 0.273 208 S C -0.904 173.813 174.600 0.196 0.000 1.148 208 S CA -0.949 57.289 58.200 0.064 0.000 0.833 208 S CB 1.123 64.316 63.200 -0.012 0.000 1.130 208 S HN 0.472 nan 8.310 nan 0.000 0.470 209 F N -0.631 119.404 119.950 0.141 0.000 2.626 209 F HA 0.736 5.261 4.527 -0.003 0.000 0.311 209 F C -1.153 174.745 175.800 0.164 0.000 1.088 209 F CA -1.061 57.021 58.000 0.136 0.000 0.949 209 F CB 1.100 40.186 39.000 0.145 0.000 1.322 209 F HN 0.507 nan 8.300 nan 0.000 0.461 210 N N 1.745 120.629 118.700 0.307 0.000 2.421 210 N HA 0.329 5.067 4.740 -0.003 0.000 0.285 210 N C -0.836 174.898 175.510 0.372 0.000 1.027 210 N CA -0.728 52.453 53.050 0.219 0.000 0.918 210 N CB 1.947 40.511 38.487 0.128 0.000 1.152 210 N HN 0.591 nan 8.380 nan 0.000 0.485 211 R N 0.456 121.154 120.500 0.330 0.000 2.502 211 R HA 0.151 4.489 4.340 -0.003 0.000 0.292 211 R C 1.034 177.438 176.300 0.174 0.000 0.998 211 R CA 0.900 57.172 56.100 0.286 0.000 1.056 211 R CB 0.017 30.398 30.300 0.135 0.000 0.939 211 R HN 0.940 nan 8.270 nan 0.000 0.411 212 G N 1.785 110.679 108.800 0.157 0.000 2.159 212 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.227 212 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.227 212 G C 0.021 174.979 174.900 0.095 0.000 0.986 212 G CA 0.268 45.430 45.100 0.103 0.000 0.651 212 G HN 0.691 nan 8.290 nan 0.000 0.523 213 E N 0.000 120.272 120.200 0.121 0.000 2.725 213 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 213 E CA 0.000 56.458 56.400 0.097 0.000 0.976 213 E CB 0.000 29.769 29.700 0.115 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440